/mnt/lustre/scratch/nvme/SLURM/161521/usccqtle.jmpu4bAGep OMP_STACKSIZE=0m GAUSS_PDEF=32 GAUSS_MDEF=30720MB 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/161521/usccqtle.jmpu4bAGep/Gau-195762.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/161521/usccqtle.jmpu4bAGep/" Default is to use a total of 32 processors: 32 via shared-memory 1 via Linda Entering Link 1 = /opt/cesga/2020/software/Core/g16/c1/l1.exe PID= 195788. 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 16-May-2022 ****************************************** Default route: SCF=Direct ---------------------------------------------------------------------- #p pbepbe/gen empiricaldispersion=gd2 integral=grid=ultrafine pseudo=r ead scf=(intrep,xqc,maxconventionalcycles=150) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,25=1,30=1,74=1009,75=-5,124=21/1,2,3; 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 Mon May 16 08:26:22 2022, MaxMem= 0 cpu: 0.1 elap: 0.0 (Enter /opt/cesga/2020/software/Core/g16/c1/l101.exe) ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Zr 0 -0.02257 1.34326 -1.26115 Zr 0 -0.18505 -3.34485 0.38376 Zr 0 -0.22022 -1.82012 -2.81194 Zr 0 -2.61305 -0.87962 -0.36669 Zr 0 2.38297 -1.08383 -0.50428 Zr 0 -0.00806 -0.13847 1.92822 O 0 -1.53142 -0.06925 -2.1998 O 0 -0.02929 1.74285 -3.48354 O 0 -3.59717 1.04013 -0.92263 O 0 -0.14165 -0.30405 -4.47331 O 0 0.9169 -0.39714 -1.82335 O 0 -1.93516 2.473 -1.48965 O 0 -1.08482 0.38749 0.2188 O 0 1.38446 0.7272 0.36836 O 0 1.94578 2.25888 -1.74668 O 0 3.50134 0.69601 -1.23544 O 0 1.70729 -2.18756 -3.89644 O 0 -3.60175 -0.15808 1.4831 O 0 -0.38154 -4.02338 -3.17159 O 0 -0.35716 -5.00954 -1.12135 O 0 -1.50183 -1.79958 1.37422 O 0 -2.23426 -2.13972 -3.74463 O 0 -1.23021 -2.2744 -1.06269 O 0 1.1919 -2.83643 -1.351 O 0 -3.74965 -2.72407 0.23661 O 0 -3.77319 -1.53279 -2.18114 O 0 -2.18727 -4.30424 0.72672 O 0 3.40776 -2.97409 0.15689 O 0 3.38032 -1.71834 -2.42514 O 0 -1.94117 0.26785 2.96316 O 0 0.02213 -1.67437 3.5893 O 0 -0.08134 -3.71626 2.58819 O 0 0.93682 -1.67622 0.85035 O 0 1.75149 -4.42279 0.73705 O 0 3.54438 -0.5532 1.31253 O 0 2.00188 -0.03224 2.88456 C 0 -4.18078 3.25875 -1.52664 C 0 -3.82727 4.43197 -2.22628 C 0 -5.50188 3.09688 -1.05845 C -1 -6.09698 5.27199 -1.97595 C 0 -0.03356 0.95805 -4.48123 C 0 -3.16416 2.18151 -1.29014 C 0 -4.78394 5.43189 -2.45407 C 0 -6.45275 4.10418 -1.27667 C 0 6.61051 3.3659 -2.13466 C 0 3.91686 4.12839 -2.41532 C 0 4.24009 2.83072 -1.96577 C 0 4.93774 5.0392 -2.72143 C 0 3.1526 1.85676 -1.62826 C -1 6.2847 4.65892 -2.58098 C 0 5.59201 2.45277 -1.82849 C 0 -0.45108 -5.01643 -2.38456 C 0 2.92246 -2.04146 -3.56163 C 0 -5.55865 0.54025 3.3707 C 0 -4.17978 0.62059 3.65632 C 0 -3.1677 0.22473 2.62483 C 0 -3.41553 -1.99754 -3.30479 C 0 -3.37447 -3.88822 0.57096 C 0 -3.74936 1.0525 4.92881 C 0 2.96286 -4.06819 0.61811 C 0 4.97105 0.56615 5.77411 C 0 4.28917 0.01054 3.5012 C 0 5.64324 -0.05752 3.11317 C 0 6.65482 0.1945 4.05151 C 0 0.02872 -2.94059 3.58684 C 0 3.95782 0.31908 4.83783 C 0 3.20021 -0.21643 2.49503 C -1 6.32029 0.50897 5.38108 C -1 -6.06475 1.30507 5.62352 C 0 -6.49782 0.88151 4.3541 C 0 -4.6909 1.39393 5.90897 H 0 -5.7592 2.17279 -0.51987 H 0 -7.48023 3.97838 -0.90183 H 0 -2.79775 4.53462 -2.59861 H 0 -2.09838 0.31106 -2.89169 H 0 -4.50607 6.34114 -3.00927 H 0 7.66533 3.06951 -2.02716 H 0 4.68506 6.05115 -3.07401 H 0 2.85602 4.39994 -2.52145 H 0 5.81946 1.43475 -1.47941 H 0 1.9263 1.47112 0.75329 H 0 -5.8706 0.20006 2.37206 H 0 1.71639 -3.57233 -1.70914 H 0 -2.05537 -2.1159 2.10809 H 0 -2.66866 1.10764 5.12608 H 0 5.8785 -0.3055 2.06749 H 0 2.89522 0.35946 5.11974 H 0 4.71009 0.80493 6.81671 H 0 7.71152 0.14563 3.74637 H 0 -7.57439 0.81455 4.13347 H 0 -4.35456 1.72853 6.90246 H 0 7.08556 5.37529 -2.82253 H 0 -6.84683 6.05916 -2.15121 H 0 7.11629 0.7067 6.11603 H 0 -6.80456 1.56964 6.39539 H 0 0.05751 1.4403 -5.48893 H 0 0.13244 -3.43859 4.58581 H 0 3.73084 -4.81426 0.94934 H 0 -4.18874 -4.6347 0.76086 H 0 3.68038 -2.23226 -4.3651 H 0 -4.24016 -2.31042 -3.99635 H 0 -0.60284 -6.0172 -2.86566 O 0 0.17067 3.14036 0.26617 O 0 0.02857 1.97007 2.30946 O 0 2.01441 2.94664 1.6051 C 0 0.61471 4.46671 -0.15215 C 0 -0.08077 4.89495 -1.42821 C 0 0.33685 5.36894 1.07567 C 0 0.10721 4.39616 2.24503 C 0 0.54344 3.01953 1.72232 C 0 2.71638 3.02255 2.84084 H 0 1.70739 4.39046 -0.32731 H 0 0.30151 5.89714 -1.71316 H 0 0.12842 4.20128 -2.26882 H 0 -1.17564 4.9545 -1.2786 H 0 1.19541 6.04765 1.2484 H 0 -0.55964 5.99692 0.89856 H 0 0.65936 4.6609 3.16672 H 0 -0.96359 4.30332 2.50669 H 0 3.74769 2.66649 2.65086 H 0 2.76235 4.07171 3.21219 H 0 2.25048 2.3686 3.60778 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 ITRead= 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -2 -2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 NAtoms= 122 NQM= 118 NQMF= 4 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 90 90 90 90 90 90 16 16 16 16 AtmWgt= 89.9043000 89.9043000 89.9043000 89.9043000 89.9043000 89.9043000 15.9949146 15.9949146 15.9949146 15.9949146 NucSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 40.0000000 40.0000000 40.0000000 40.0000000 40.0000000 40.0000000 8.0000000 8.0000000 8.0000000 8.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 16 16 16 16 16 16 16 16 16 16 AtmWgt= 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 NucSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 16 16 16 16 16 16 16 16 16 16 AtmWgt= 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 NucSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 16 16 16 16 16 16 12 12 12 12 AtmWgt= 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 12 12 12 12 12 12 12 12 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 12 12 12 12 12 12 12 12 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 12 12 12 12 12 12 12 12 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 12 1 1 1 1 1 1 1 1 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 1 1 1 1 1 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 81 82 83 84 85 86 87 88 89 90 IAtWgt= 1 1 1 1 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 91 92 93 94 95 96 97 98 99 100 IAtWgt= 1 1 1 1 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 101 102 103 104 105 106 107 108 109 110 IAtWgt= 1 1 16 16 16 12 12 12 12 12 AtmWgt= 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 1 1 0 0 0 0 0 0 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 8.0000000 8.0000000 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 111 112 113 114 115 116 117 118 119 120 IAtWgt= 12 1 1 1 1 1 1 1 1 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 1 1 1 1 1 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 121 122 IAtWgt= 1 1 AtmWgt= 1.0078250 1.0078250 NucSpn= 1 1 AtZEff= -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 Leave Link 101 at Mon May 16 08:26:23 2022, MaxMem= 4026531840 cpu: 0.3 elap: 0.0 (Enter /opt/cesga/2020/software/Core/g16/c1/l202.exe) Stoichiometry C41H42O33Zr6 Framework group C1[X(C41H42O33Zr6)] Deg. of freedom 360 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 40 0 -0.022574 1.343261 -1.261148 2 40 0 -0.185053 -3.344849 0.383757 3 40 0 -0.220223 -1.820120 -2.811941 4 40 0 -2.613054 -0.879623 -0.366690 5 40 0 2.382966 -1.083829 -0.504283 6 40 0 -0.008056 -0.138470 1.928224 7 8 0 -1.531418 -0.069250 -2.199796 8 8 0 -0.029290 1.742848 -3.483540 9 8 0 -3.597172 1.040131 -0.922631 10 8 0 -0.141652 -0.304054 -4.473311 11 8 0 0.916897 -0.397139 -1.823354 12 8 0 -1.935163 2.472998 -1.489654 13 8 0 -1.084821 0.387490 0.218801 14 8 0 1.384458 0.727200 0.368363 15 8 0 1.945783 2.258875 -1.746679 16 8 0 3.501338 0.696005 -1.235439 17 8 0 1.707293 -2.187564 -3.896438 18 8 0 -3.601749 -0.158077 1.483095 19 8 0 -0.381539 -4.023379 -3.171595 20 8 0 -0.357159 -5.009544 -1.121354 21 8 0 -1.501832 -1.799582 1.374223 22 8 0 -2.234257 -2.139720 -3.744633 23 8 0 -1.230211 -2.274399 -1.062689 24 8 0 1.191904 -2.836426 -1.350996 25 8 0 -3.749652 -2.724066 0.236608 26 8 0 -3.773186 -1.532791 -2.181137 27 8 0 -2.187267 -4.304242 0.726717 28 8 0 3.407757 -2.974086 0.156889 29 8 0 3.380318 -1.718336 -2.425144 30 8 0 -1.941167 0.267845 2.963159 31 8 0 0.022134 -1.674369 3.589301 32 8 0 -0.081342 -3.716255 2.588193 33 8 0 0.936820 -1.676218 0.850346 34 8 0 1.751492 -4.422790 0.737047 35 8 0 3.544376 -0.553197 1.312530 36 8 0 2.001882 -0.032244 2.884556 37 6 0 -4.180777 3.258753 -1.526642 38 6 0 -3.827267 4.431974 -2.226283 39 6 0 -5.501885 3.096877 -1.058449 40 6 0 -6.096976 5.271991 -1.975951 41 6 0 -0.033556 0.958053 -4.481228 42 6 0 -3.164163 2.181514 -1.290139 43 6 0 -4.783940 5.431891 -2.454067 44 6 0 -6.452748 4.104181 -1.276667 45 6 0 6.610514 3.365904 -2.134658 46 6 0 3.916858 4.128388 -2.415321 47 6 0 4.240090 2.830718 -1.965766 48 6 0 4.937737 5.039198 -2.721426 49 6 0 3.152597 1.856763 -1.628263 50 6 0 6.284700 4.658925 -2.580983 51 6 0 5.592014 2.452771 -1.828485 52 6 0 -0.451083 -5.016427 -2.384556 53 6 0 2.922462 -2.041460 -3.561627 54 6 0 -5.558653 0.540252 3.370702 55 6 0 -4.179782 0.620593 3.656316 56 6 0 -3.167700 0.224732 2.624834 57 6 0 -3.415533 -1.997543 -3.304788 58 6 0 -3.374470 -3.888218 0.570964 59 6 0 -3.749361 1.052499 4.928814 60 6 0 2.962860 -4.068192 0.618110 61 6 0 4.971052 0.566153 5.774111 62 6 0 4.289170 0.010541 3.501197 63 6 0 5.643241 -0.057523 3.113166 64 6 0 6.654818 0.194498 4.051509 65 6 0 0.028715 -2.940593 3.586837 66 6 0 3.957823 0.319077 4.837830 67 6 0 3.200209 -0.216427 2.495025 68 6 0 6.320293 0.508973 5.381079 69 6 0 -6.064748 1.305069 5.623517 70 6 0 -6.497815 0.881514 4.354097 71 6 0 -4.690901 1.393927 5.908969 72 1 0 -5.759204 2.172792 -0.519870 73 1 0 -7.480226 3.978383 -0.901831 74 1 0 -2.797748 4.534623 -2.598611 75 1 0 -2.098379 0.311060 -2.891687 76 1 0 -4.506074 6.341138 -3.009272 77 1 0 7.665326 3.069514 -2.027155 78 1 0 4.685065 6.051151 -3.074011 79 1 0 2.856017 4.399941 -2.521449 80 1 0 5.819461 1.434745 -1.479413 81 1 0 1.926301 1.471119 0.753290 82 1 0 -5.870595 0.200059 2.372058 83 1 0 1.716385 -3.572330 -1.709142 84 1 0 -2.055366 -2.115901 2.108094 85 1 0 -2.668660 1.107639 5.126083 86 1 0 5.878498 -0.305495 2.067488 87 1 0 2.895224 0.359463 5.119737 88 1 0 4.710085 0.804933 6.816713 89 1 0 7.711525 0.145632 3.746374 90 1 0 -7.574387 0.814549 4.133474 91 1 0 -4.354563 1.728526 6.902461 92 1 0 7.085556 5.375293 -2.822533 93 1 0 -6.846826 6.059159 -2.151211 94 1 0 7.116288 0.706699 6.116033 95 1 0 -6.804557 1.569641 6.395390 96 1 0 0.057511 1.440298 -5.488929 97 1 0 0.132442 -3.438589 4.585812 98 1 0 3.730841 -4.814256 0.949340 99 1 0 -4.188735 -4.634698 0.760861 100 1 0 3.680378 -2.232261 -4.365105 101 1 0 -4.240162 -2.310419 -3.996352 102 1 0 -0.602835 -6.017204 -2.865656 103 8 0 0.170668 3.140361 0.266167 104 8 0 0.028573 1.970068 2.309464 105 8 0 2.014405 2.946636 1.605096 106 6 0 0.614712 4.466715 -0.152153 107 6 0 -0.080766 4.894949 -1.428205 108 6 0 0.336848 5.368943 1.075672 109 6 0 0.107210 4.396164 2.245025 110 6 0 0.543439 3.019529 1.722321 111 6 0 2.716377 3.022552 2.840838 112 1 0 1.707391 4.390463 -0.327311 113 1 0 0.301509 5.897140 -1.713160 114 1 0 0.128415 4.201282 -2.268816 115 1 0 -1.175639 4.954496 -1.278597 116 1 0 1.195409 6.047654 1.248397 117 1 0 -0.559636 5.996915 0.898560 118 1 0 0.659363 4.660896 3.166721 119 1 0 -0.963585 4.303317 2.506685 120 1 0 3.747690 2.666487 2.650857 121 1 0 2.762347 4.071707 3.212187 122 1 0 2.250479 2.368599 3.607778 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0263827 0.0223578 0.0214822 Leave Link 202 at Mon May 16 08:26:23 2022, MaxMem= 4026531840 cpu: 0.3 elap: 0.0 (Enter /opt/cesga/2020/software/Core/g16/c1/l301.exe) General basis read from cards: (5D, 7F) Centers: 1 2 3 4 5 6 Def2TZVP **** Centers: 7 8 9 10 11 12 13 14 15 16 Centers: 17 18 19 20 21 22 23 24 25 26 Centers: 27 28 29 30 31 32 33 34 35 36 Centers: 103 104 105 37 38 39 40 41 42 43 Centers: 44 45 46 47 48 49 50 51 52 53 Centers: 54 55 56 57 58 59 60 61 62 63 Centers: 64 65 66 67 68 69 70 71 106 107 Centers: 108 109 110 111 72 73 74 75 76 77 Centers: 78 79 80 81 82 83 84 85 86 87 Centers: 88 89 90 91 92 93 94 95 96 97 Centers: 98 99 100 101 102 112 113 114 115 116 Centers: 117 118 119 120 121 122 Def2TZVP **** ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 40 12 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 8.2000000 150.26759100 0.00000000 2 4.0897280 18.97621600 0.00000000 P - G 2 7.1100000 99.62212400 0.00000000 2 3.5967980 14.16873300 0.00000000 D - G 2 5.3500000 35.04512400 0.00000000 2 2.4918210 6.11125900 0.00000000 F - G 2 7.5400000 -21.09377600 0.00000000 2 3.7700000 -3.08069400 0.00000000 2 40 12 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 8.2000000 150.26759100 0.00000000 2 4.0897280 18.97621600 0.00000000 P - G 2 7.1100000 99.62212400 0.00000000 2 3.5967980 14.16873300 0.00000000 D - G 2 5.3500000 35.04512400 0.00000000 2 2.4918210 6.11125900 0.00000000 F - G 2 7.5400000 -21.09377600 0.00000000 2 3.7700000 -3.08069400 0.00000000 3 40 12 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 8.2000000 150.26759100 0.00000000 2 4.0897280 18.97621600 0.00000000 P - G 2 7.1100000 99.62212400 0.00000000 2 3.5967980 14.16873300 0.00000000 D - G 2 5.3500000 35.04512400 0.00000000 2 2.4918210 6.11125900 0.00000000 F - G 2 7.5400000 -21.09377600 0.00000000 2 3.7700000 -3.08069400 0.00000000 4 40 12 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 8.2000000 150.26759100 0.00000000 2 4.0897280 18.97621600 0.00000000 P - G 2 7.1100000 99.62212400 0.00000000 2 3.5967980 14.16873300 0.00000000 D - G 2 5.3500000 35.04512400 0.00000000 2 2.4918210 6.11125900 0.00000000 F - G 2 7.5400000 -21.09377600 0.00000000 2 3.7700000 -3.08069400 0.00000000 5 40 12 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 8.2000000 150.26759100 0.00000000 2 4.0897280 18.97621600 0.00000000 P - G 2 7.1100000 99.62212400 0.00000000 2 3.5967980 14.16873300 0.00000000 D - G 2 5.3500000 35.04512400 0.00000000 2 2.4918210 6.11125900 0.00000000 F - G 2 7.5400000 -21.09377600 0.00000000 2 3.7700000 -3.08069400 0.00000000 6 40 12 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 8.2000000 150.26759100 0.00000000 2 4.0897280 18.97621600 0.00000000 P - G 2 7.1100000 99.62212400 0.00000000 2 3.5967980 14.16873300 0.00000000 D - G 2 5.3500000 35.04512400 0.00000000 2 2.4918210 6.11125900 0.00000000 F - G 2 7.5400000 -21.09377600 0.00000000 2 3.7700000 -3.08069400 0.00000000 7 8 No pseudopotential on this center. 8 8 No pseudopotential on this center. 9 8 No pseudopotential on this center. 10 8 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 8 No pseudopotential on this center. 14 8 No pseudopotential on this center. 15 8 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 8 No pseudopotential on this center. 18 8 No pseudopotential on this center. 19 8 No pseudopotential on this center. 20 8 No pseudopotential on this center. 21 8 No pseudopotential on this center. 22 8 No pseudopotential on this center. 23 8 No pseudopotential on this center. 24 8 No pseudopotential on this center. 25 8 No pseudopotential on this center. 26 8 No pseudopotential on this center. 27 8 No pseudopotential on this center. 28 8 No pseudopotential on this center. 29 8 No pseudopotential on this center. 30 8 No pseudopotential on this center. 31 8 No pseudopotential on this center. 32 8 No pseudopotential on this center. 33 8 No pseudopotential on this center. 34 8 No pseudopotential on this center. 35 8 No pseudopotential on this center. 36 8 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 6 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 6 No pseudopotential on this center. 56 6 No pseudopotential on this center. 57 6 No pseudopotential on this center. 58 6 No pseudopotential on this center. 59 6 No pseudopotential on this center. 60 6 No pseudopotential on this center. 61 6 No pseudopotential on this center. 62 6 No pseudopotential on this center. 63 6 No pseudopotential on this center. 64 6 No pseudopotential on this center. 65 6 No pseudopotential on this center. 66 6 No pseudopotential on this center. 67 6 No pseudopotential on this center. 68 6 No pseudopotential on this center. 69 6 No pseudopotential on this center. 70 6 No pseudopotential on this center. 71 6 No pseudopotential on this center. 72 1 No pseudopotential on this center. 73 1 No pseudopotential on this center. 74 1 No pseudopotential on this center. 75 1 No pseudopotential on this center. 76 1 No pseudopotential on this center. 77 1 No pseudopotential on this center. 78 1 No pseudopotential on this center. 79 1 No pseudopotential on this center. 80 1 No pseudopotential on this center. 81 1 No pseudopotential on this center. 82 1 No pseudopotential on this center. 83 1 No pseudopotential on this center. 84 1 No pseudopotential on this center. 85 1 No pseudopotential on this center. 86 1 No pseudopotential on this center. 87 1 No pseudopotential on this center. 88 1 No pseudopotential on this center. 89 1 No pseudopotential on this center. 90 1 No pseudopotential on this center. 91 1 No pseudopotential on this center. 92 1 No pseudopotential on this center. 93 1 No pseudopotential on this center. 94 1 No pseudopotential on this center. 95 1 No pseudopotential on this center. 96 1 No pseudopotential on this center. 97 1 No pseudopotential on this center. 98 1 No pseudopotential on this center. 99 1 No pseudopotential on this center. 100 1 No pseudopotential on this center. 101 1 No pseudopotential on this center. 102 1 No pseudopotential on this center. 103 8 No pseudopotential on this center. 104 8 No pseudopotential on this center. 105 8 No pseudopotential on this center. 106 6 No pseudopotential on this center. 107 6 No pseudopotential on this center. 108 6 No pseudopotential on this center. 109 6 No pseudopotential on this center. 110 6 No pseudopotential on this center. 111 6 No pseudopotential on this center. 112 1 No pseudopotential on this center. 113 1 No pseudopotential on this center. 114 1 No pseudopotential on this center. 115 1 No pseudopotential on this center. 116 1 No pseudopotential on this center. 117 1 No pseudopotential on this center. 118 1 No pseudopotential on this center. 119 1 No pseudopotential on this center. 120 1 No pseudopotential on this center. 121 1 No pseudopotential on this center. 122 1 No pseudopotential on this center. ====================================================================================================== Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 3192 symmetry adapted cartesian basis functions of A symmetry. There are 2786 symmetry adapted basis functions of A symmetry. 2786 basis functions, 4518 primitive gaussians, 3192 cartesian basis functions 312 alpha electrons 312 beta electrons nuclear repulsion energy 19067.3473546540 Hartrees. IExCor= 1009 DFT=T Ex=PBE Corr=PBE 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=121 NAtoms= 122 NActive= 122 NUniq= 122 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.2497247863 Hartrees. Nuclear repulsion after empirical dispersion term = 19067.0976298678 Hartrees. Leave Link 301 at Mon May 16 08:26:23 2022, MaxMem= 4026531840 cpu: 0.3 elap: 0.0 (Enter /opt/cesga/2020/software/Core/g16/c1/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 568711 NPrTT= 1717692 LenC2= 376190 LenP2D= 711548. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 19 by ecpmxn. NBasis= 2786 RedAO= T EigKep= 7.80D-06 NBF= 2786 NBsUse= 2786 1.00D-06 EigRej= -1.00D+00 NBFU= 2786 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 2710 2695 2704 2707 2710 MxSgAt= 122 MxSgA2= 122. Leave Link 302 at Mon May 16 08:26:45 2022, MaxMem= 4026531840 cpu: 124.4 elap: 22.2 (Enter /opt/cesga/2020/software/Core/g16/c1/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon May 16 08:26:46 2022, MaxMem= 4026531840 cpu: 2.1 elap: 0.9 (Enter /opt/cesga/2020/software/Core/g16/c1/l401.exe) ExpMin= 2.90D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 40. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -4353.54519173657 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Mon May 16 08:27:10 2022, MaxMem= 4026531840 cpu: 495.3 elap: 24.4 (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= 4026531840 LenX= 4006021234 LenY= 3995829178 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. 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= -4348.39222874979 DIIS: error= 1.93D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4348.39222874979 IErMin= 1 ErrMin= 1.93D-02 ErrMax= 1.93D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D+00 BMatP= 4.52D+00 IDIUse=3 WtCom= 8.07D-01 WtEn= 1.93D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.122 Goal= None Shift= 0.000 GapD= 0.122 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=7.51D-02 MaxDP=1.08D+02 OVMax= 9.33D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 1.88D-02 CP: 1.15D+00 E= -4348.02565427316 Delta-E= 0.366574476629 Rises=F Damp=T DIIS: error= 8.33D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4348.39222874979 IErMin= 2 ErrMin= 8.33D-03 ErrMax= 8.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-01 BMatP= 4.52D+00 IDIUse=3 WtCom= 9.17D-01 WtEn= 8.33D-02 Coeff-Com: 0.735D-01 0.926D+00 Coeff-En: 0.548D+00 0.452D+00 Coeff: 0.113D+00 0.887D+00 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=1.86D-02 MaxDP=2.61D+01 DE= 3.67D-01 OVMax= 8.80D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 2.44D-03 CP: 1.04D+00 1.87D-02 E= -4309.79915734452 Delta-E= 38.226496928637 Rises=F Damp=F DIIS: error= 4.44D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -4348.39222874979 IErMin= 2 ErrMin= 8.33D-03 ErrMax= 4.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D+01 BMatP= 5.94D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 4 forward-backward iterations Coeff-En: 0.511D+00 0.464D+00 0.244D-01 Coeff: 0.511D+00 0.464D+00 0.244D-01 Gap= -0.079 Goal= None Shift= 0.000 RMSDP=2.58D-03 MaxDP=5.69D-01 DE= 3.82D+01 OVMax= 9.26D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 1.47D-03 CP: 9.67D-01 1.29D-02 1.39D-01 E= -4347.91762010206 Delta-E= -38.118462757542 Rises=F Damp=F DIIS: error= 2.27D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 1 EnMin= -4348.39222874979 IErMin= 2 ErrMin= 8.33D-03 ErrMax= 2.27D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D+00 BMatP= 5.94D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.521D+00 0.724D-02 0.000D+00 0.472D+00 Coeff: 0.521D+00 0.724D-02 0.000D+00 0.472D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=9.36D-04 MaxDP=3.50D-01 DE=-3.81D+01 OVMax= 1.85D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 5.49D-04 CP: 9.47D-01 2.92D-03 -1.51D-02 5.73D-01 E= -4351.62978506838 Delta-E= -3.712164966317 Rises=F Damp=F DIIS: error= 7.79D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4351.62978506838 IErMin= 5 ErrMin= 7.79D-03 ErrMax= 7.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-01 BMatP= 5.94D-01 IDIUse=3 WtCom= 9.22D-01 WtEn= 7.79D-02 Coeff-Com: 0.374D+00-0.157D+00 0.101D-02 0.324D+00 0.458D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.344D+00-0.145D+00 0.933D-03 0.299D+00 0.500D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=3.25D-04 MaxDP=3.81D-02 DE=-3.71D+00 OVMax= 6.24D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 1.98D-04 CP: 9.65D-01 2.91D-03 1.72D-02 5.36D-01 5.82D-01 E= -4351.93416318590 Delta-E= -0.304378117515 Rises=F Damp=F DIIS: error= 3.07D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4351.93416318590 IErMin= 6 ErrMin= 3.07D-03 ErrMax= 3.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-02 BMatP= 4.64D-01 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.07D-02 Coeff-Com: 0.114D+00-0.124D+00 0.757D-02 0.671D-01 0.319D+00 0.617D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.868D-01 0.913D+00 Coeff: 0.111D+00-0.120D+00 0.733D-02 0.650D-01 0.312D+00 0.626D+00 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=1.26D-04 MaxDP=2.24D-02 DE=-3.04D-01 OVMax= 3.14D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 9.24D-05 CP: 9.64D-01 2.40D-03 1.40D-02 5.18D-01 6.38D-01 CP: 6.24D-01 E= -4351.94875195070 Delta-E= -0.014588764803 Rises=F Damp=F DIIS: error= 2.17D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4351.94875195070 IErMin= 7 ErrMin= 2.17D-03 ErrMax= 2.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-02 BMatP= 5.82D-02 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.17D-02 Coeff-Com: 0.687D-01-0.104D+00 0.402D-02 0.195D-01 0.124D+00 0.448D+00 Coeff-Com: 0.440D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.399D+00 Coeff-En: 0.601D+00 Coeff: 0.672D-01-0.102D+00 0.394D-02 0.190D-01 0.121D+00 0.447D+00 Coeff: 0.444D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=5.55D-05 MaxDP=8.26D-03 DE=-1.46D-02 OVMax= 1.79D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 4.49D-05 CP: 9.64D-01 2.43D-03 1.48D-02 5.18D-01 6.25D-01 CP: 6.65D-01 6.68D-01 E= -4351.96641396141 Delta-E= -0.017662010709 Rises=F Damp=F DIIS: error= 1.71D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4351.96641396141 IErMin= 8 ErrMin= 1.71D-03 ErrMax= 1.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-02 BMatP= 4.06D-02 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.71D-02 EnCoef did 2 forward-backward iterations Coeff-Com: 0.410D-01-0.764D-01 0.992D-03-0.341D-02-0.316D-01 0.207D+00 Coeff-Com: 0.387D+00 0.475D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.131D+00 Coeff-En: 0.478D-01 0.821D+00 Coeff: 0.403D-01-0.751D-01 0.975D-03-0.335D-02-0.311D-01 0.206D+00 Coeff: 0.381D+00 0.481D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=3.59D-05 MaxDP=4.66D-03 DE=-1.77D-02 OVMax= 1.03D-02 Cycle 9 Pass 1 IDiag 1: RMSU= 2.38D-05 CP: 9.65D-01 2.43D-03 1.65D-02 5.15D-01 6.08D-01 CP: 6.70D-01 7.22D-01 4.75D-01 E= -4351.97529487260 Delta-E= -0.008880911195 Rises=F Damp=F DIIS: error= 9.83D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4351.97529487260 IErMin= 9 ErrMin= 9.83D-04 ErrMax= 9.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-03 BMatP= 1.85D-02 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.83D-03 Coeff-Com: 0.216D-01-0.391D-01 0.382D-03-0.766D-02-0.885D-01 0.317D-02 Coeff-Com: 0.729D-01 0.383D+00 0.655D+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: 0.214D-01-0.387D-01 0.379D-03-0.758D-02-0.876D-01 0.314D-02 Coeff: 0.722D-01 0.379D+00 0.658D+00 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=3.23D-05 MaxDP=4.29D-03 DE=-8.88D-03 OVMax= 6.69D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.76D-05 CP: 9.66D-01 2.35D-03 1.84D-02 5.04D-01 5.79D-01 CP: 7.08D-01 7.48D-01 6.42D-01 7.22D-01 E= -4351.97916330239 Delta-E= -0.003868429787 Rises=F Damp=F DIIS: error= 4.58D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4351.97916330239 IErMin=10 ErrMin= 4.58D-04 ErrMax= 4.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-03 BMatP= 7.10D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.58D-03 Coeff-Com: 0.890D-02-0.143D-01 0.272D-03-0.589D-02-0.829D-01-0.871D-01 Coeff-Com: -0.975D-01 0.174D+00 0.614D+00 0.491D+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: 0.886D-02-0.142D-01 0.271D-03-0.587D-02-0.826D-01-0.867D-01 Coeff: -0.970D-01 0.173D+00 0.611D+00 0.493D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=1.88D-05 MaxDP=2.53D-03 DE=-3.87D-03 OVMax= 4.90D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 9.38D-06 CP: 9.67D-01 2.30D-03 1.96D-02 4.98D-01 5.63D-01 CP: 7.17D-01 7.67D-01 7.10D-01 9.88D-01 6.24D-01 E= -4351.98090595942 Delta-E= -0.001742657030 Rises=F Damp=F DIIS: error= 1.94D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4351.98090595942 IErMin=11 ErrMin= 1.94D-04 ErrMax= 1.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-04 BMatP= 2.48D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.94D-03 Coeff-Com: 0.372D-02-0.516D-02 0.188D-03-0.244D-02-0.475D-01-0.731D-01 Coeff-Com: -0.989D-01 0.459D-01 0.322D+00 0.374D+00 0.481D+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: 0.371D-02-0.515D-02 0.187D-03-0.243D-02-0.474D-01-0.730D-01 Coeff: -0.987D-01 0.458D-01 0.321D+00 0.374D+00 0.482D+00 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=6.87D-06 MaxDP=1.00D-03 DE=-1.74D-03 OVMax= 1.70D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 3.89D-06 CP: 9.67D-01 2.29D-03 2.01D-02 4.97D-01 5.58D-01 CP: 7.12D-01 7.82D-01 7.44D-01 1.02D+00 7.34D-01 CP: 6.53D-01 E= -4351.98115515715 Delta-E= -0.000249197728 Rises=F Damp=F DIIS: error= 7.29D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4351.98115515715 IErMin=12 ErrMin= 7.29D-05 ErrMax= 7.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.78D-05 BMatP= 3.81D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-02-0.189D-02 0.105D-03-0.520D-03-0.206D-01-0.395D-01 Coeff-Com: -0.560D-01-0.699D-03 0.114D+00 0.169D+00 0.374D+00 0.461D+00 Coeff: 0.150D-02-0.189D-02 0.105D-03-0.520D-03-0.206D-01-0.395D-01 Coeff: -0.560D-01-0.699D-03 0.114D+00 0.169D+00 0.374D+00 0.461D+00 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=3.62D-06 MaxDP=5.16D-04 DE=-2.49D-04 OVMax= 1.04D-03 Cycle 13 Pass 1 IDiag 1: RMSU= 1.87D-06 CP: 9.67D-01 2.29D-03 2.03D-02 4.96D-01 5.56D-01 CP: 7.11D-01 7.92D-01 7.58D-01 1.06D+00 7.47D-01 CP: 6.99D-01 5.50D-01 E= -4351.98120834202 Delta-E= -0.000053184875 Rises=F Damp=F DIIS: error= 3.31D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4351.98120834202 IErMin=13 ErrMin= 3.31D-05 ErrMax= 3.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-05 BMatP= 7.78D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.350D-03-0.329D-03 0.369D-04 0.234D-03-0.572D-02-0.156D-01 Coeff-Com: -0.230D-01-0.121D-01 0.130D-01 0.399D-01 0.178D+00 0.358D+00 Coeff-Com: 0.467D+00 Coeff: 0.350D-03-0.329D-03 0.369D-04 0.234D-03-0.572D-02-0.156D-01 Coeff: -0.230D-01-0.121D-01 0.130D-01 0.399D-01 0.178D+00 0.358D+00 Coeff: 0.467D+00 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=2.86D-04 DE=-5.32D-05 OVMax= 3.91D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 7.69D-07 CP: 9.67D-01 2.28D-03 2.05D-02 4.95D-01 5.54D-01 CP: 7.13D-01 7.94D-01 7.64D-01 1.07D+00 7.67D-01 CP: 7.35D-01 6.40D-01 5.84D-01 E= -4351.98121969699 Delta-E= -0.000011354965 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4351.98121969699 IErMin=14 ErrMin= 1.19D-05 ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-06 BMatP= 1.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-03-0.103D-03 0.979D-05 0.249D-03-0.183D-02-0.651D-02 Coeff-Com: -0.982D-02-0.822D-02-0.392D-02 0.741D-02 0.815D-01 0.200D+00 Coeff-Com: 0.327D+00 0.414D+00 Coeff: 0.126D-03-0.103D-03 0.979D-05 0.249D-03-0.183D-02-0.651D-02 Coeff: -0.982D-02-0.822D-02-0.392D-02 0.741D-02 0.815D-01 0.200D+00 Coeff: 0.327D+00 0.414D+00 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=5.39D-07 MaxDP=7.62D-05 DE=-1.14D-05 OVMax= 1.74D-04 Cycle 15 Pass 1 IDiag 1: RMSU= 2.98D-07 CP: 9.67D-01 2.28D-03 2.05D-02 4.95D-01 5.54D-01 CP: 7.13D-01 7.94D-01 7.66D-01 1.08D+00 7.66D-01 CP: 7.50D-01 6.54D-01 6.34D-01 5.55D-01 E= -4351.98122071925 Delta-E= -0.000001022265 Rises=F Damp=F DIIS: error= 4.87D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4351.98122071925 IErMin=15 ErrMin= 4.87D-06 ErrMax= 4.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-07 BMatP= 1.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.324D-04-0.264D-04 0.159D-05 0.149D-03-0.496D-03-0.245D-02 Coeff-Com: -0.390D-02-0.438D-02-0.490D-02-0.815D-03 0.320D-01 0.918D-01 Coeff-Com: 0.166D+00 0.307D+00 0.420D+00 Coeff: 0.324D-04-0.264D-04 0.159D-05 0.149D-03-0.496D-03-0.245D-02 Coeff: -0.390D-02-0.438D-02-0.490D-02-0.815D-03 0.320D-01 0.918D-01 Coeff: 0.166D+00 0.307D+00 0.420D+00 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=2.00D-07 MaxDP=3.26D-05 DE=-1.02D-06 OVMax= 8.09D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 1.33D-07 CP: 9.67D-01 2.28D-03 2.05D-02 4.95D-01 5.54D-01 CP: 7.13D-01 7.94D-01 7.67D-01 1.08D+00 7.68D-01 CP: 7.51D-01 6.57D-01 6.28D-01 5.97D-01 5.70D-01 E= -4351.98122087983 Delta-E= -0.000000160577 Rises=F Damp=F DIIS: error= 2.57D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4351.98122087983 IErMin=16 ErrMin= 2.57D-06 ErrMax= 2.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-08 BMatP= 2.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.336D-07 0.189D-05 0.548D-07 0.739D-04-0.981D-04-0.857D-03 Coeff-Com: -0.148D-02-0.212D-02-0.315D-02-0.192D-02 0.111D-01 0.383D-01 Coeff-Com: 0.744D-01 0.177D+00 0.345D+00 0.365D+00 Coeff: -0.336D-07 0.189D-05 0.548D-07 0.739D-04-0.981D-04-0.857D-03 Coeff: -0.148D-02-0.212D-02-0.315D-02-0.192D-02 0.111D-01 0.383D-01 Coeff: 0.744D-01 0.177D+00 0.345D+00 0.365D+00 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=9.66D-08 MaxDP=1.23D-05 DE=-1.61D-07 OVMax= 3.26D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 4.78D-08 CP: 9.67D-01 2.28D-03 2.05D-02 4.95D-01 5.54D-01 CP: 7.13D-01 7.94D-01 7.66D-01 1.08D+00 7.68D-01 CP: 7.50D-01 6.58D-01 6.30D-01 5.96D-01 6.14D-01 CP: 4.44D-01 E= -4351.98122092507 Delta-E= -0.000000045238 Rises=F Damp=F DIIS: error= 6.49D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4351.98122092507 IErMin=17 ErrMin= 6.49D-07 ErrMax= 6.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-09 BMatP= 5.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-05 0.290D-05 0.387D-06 0.316D-04-0.192D-04-0.295D-03 Coeff-Com: -0.564D-03-0.918D-03-0.147D-02-0.112D-02 0.401D-02 0.155D-01 Coeff-Com: 0.308D-01 0.833D-01 0.182D+00 0.249D+00 0.440D+00 Coeff: -0.238D-05 0.290D-05 0.387D-06 0.316D-04-0.192D-04-0.295D-03 Coeff: -0.564D-03-0.918D-03-0.147D-02-0.112D-02 0.401D-02 0.155D-01 Coeff: 0.308D-01 0.833D-01 0.182D+00 0.249D+00 0.440D+00 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=3.11D-08 MaxDP=4.91D-06 DE=-4.52D-08 OVMax= 1.24D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 1.94D-08 CP: 9.67D-01 2.28D-03 2.05D-02 4.95D-01 5.54D-01 CP: 7.13D-01 7.94D-01 7.66D-01 1.08D+00 7.68D-01 CP: 7.50D-01 6.59D-01 6.30D-01 6.00D-01 6.11D-01 CP: 4.91D-01 5.49D-01 E= -4351.98122092783 Delta-E= -0.000000002765 Rises=F Damp=F DIIS: error= 3.80D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4351.98122092783 IErMin=18 ErrMin= 3.80D-07 ErrMax= 3.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-10 BMatP= 3.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-05 0.167D-05 0.198D-06 0.110D-04 0.121D-06-0.764D-04 Coeff-Com: -0.169D-03-0.317D-03-0.527D-03-0.483D-03 0.117D-02 0.506D-02 Coeff-Com: 0.101D-01 0.309D-01 0.747D-01 0.122D+00 0.331D+00 0.427D+00 Coeff: -0.159D-05 0.167D-05 0.198D-06 0.110D-04 0.121D-06-0.764D-04 Coeff: -0.169D-03-0.317D-03-0.527D-03-0.483D-03 0.117D-02 0.506D-02 Coeff: 0.101D-01 0.309D-01 0.747D-01 0.122D+00 0.331D+00 0.427D+00 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=1.29D-06 DE=-2.76D-09 OVMax= 5.67D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 8.06D-09 CP: 9.67D-01 2.28D-03 2.05D-02 4.95D-01 5.54D-01 CP: 7.13D-01 7.94D-01 7.66D-01 1.08D+00 7.68D-01 CP: 7.50D-01 6.59D-01 6.31D-01 6.01D-01 6.13D-01 CP: 4.77D-01 5.86D-01 6.00D-01 E= -4351.98122092642 Delta-E= 0.000000001408 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= -4351.98122092783 IErMin=19 ErrMin= 1.03D-07 ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-10 BMatP= 7.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.826D-06 0.817D-06 0.139D-07 0.438D-05 0.240D-05-0.219D-04 Coeff-Com: -0.577D-04-0.122D-03-0.204D-03-0.214D-03 0.380D-03 0.185D-02 Coeff-Com: 0.367D-02 0.126D-01 0.335D-01 0.612D-01 0.194D+00 0.322D+00 Coeff-Com: 0.372D+00 Coeff: -0.826D-06 0.817D-06 0.139D-07 0.438D-05 0.240D-05-0.219D-04 Coeff: -0.577D-04-0.122D-03-0.204D-03-0.214D-03 0.380D-03 0.185D-02 Coeff: 0.367D-02 0.126D-01 0.335D-01 0.612D-01 0.194D+00 0.322D+00 Coeff: 0.372D+00 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=5.39D-09 MaxDP=7.82D-07 DE= 1.41D-09 OVMax= 1.50D-06 Cycle 20 Pass 1 IDiag 1: RMSU= 2.66D-09 CP: 9.67D-01 2.28D-03 2.05D-02 4.95D-01 5.54D-01 CP: 7.13D-01 7.94D-01 7.66D-01 1.08D+00 7.68D-01 CP: 7.50D-01 6.59D-01 6.30D-01 6.02D-01 6.14D-01 CP: 4.81D-01 6.04D-01 6.14D-01 4.77D-01 E= -4351.98122092794 Delta-E= -0.000000001517 Rises=F Damp=F DIIS: error= 3.75D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4351.98122092794 IErMin=20 ErrMin= 3.75D-08 ErrMax= 3.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-11 BMatP= 1.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.302D-06 0.171D-06 0.931D-08 0.184D-05 0.155D-05-0.786D-05 Coeff-Com: -0.225D-04-0.503D-04-0.827D-04-0.886D-04 0.158D-03 0.774D-03 Coeff-Com: 0.150D-02 0.539D-02 0.152D-01 0.297D-01 0.987D-01 0.178D+00 Coeff-Com: 0.267D+00 0.404D+00 Coeff: -0.302D-06 0.171D-06 0.931D-08 0.184D-05 0.155D-05-0.786D-05 Coeff: -0.225D-04-0.503D-04-0.827D-04-0.886D-04 0.158D-03 0.774D-03 Coeff: 0.150D-02 0.539D-02 0.152D-01 0.297D-01 0.987D-01 0.178D+00 Coeff: 0.267D+00 0.404D+00 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=2.04D-09 MaxDP=2.49D-07 DE=-1.52D-09 OVMax= 7.05D-07 SCF Done: E(RPBE-PBE) = -4351.98122093 A.U. after 20 cycles NFock= 20 Conv=0.20D-08 -V/T= 2.0505 KE= 4.142783383112D+03 PE=-4.826296415589D+04 EE= 2.070110192198D+04 Leave Link 502 at Mon May 16 09:17:47 2022, MaxMem= 4026531840 cpu: 91254.9 elap: 3036.5 (Enter /opt/cesga/2020/software/Core/g16/c1/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon May 16 09:17:47 2022, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (Enter /opt/cesga/2020/software/Core/g16/c1/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. Hyperfine terms turned off by default for NAtoms > 100. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -18.78491 -18.76971 -18.75501 -18.75391 -18.75287 Alpha occ. eigenvalues -- -18.75274 -18.75253 -18.75204 -18.75199 -18.75178 Alpha occ. eigenvalues -- -18.75159 -18.75144 -18.75137 -18.75116 -18.75112 Alpha occ. eigenvalues -- -18.75066 -18.75022 -18.74984 -18.74917 -18.74890 Alpha occ. eigenvalues -- -18.74833 -18.74764 -18.74716 -18.74664 -18.74609 Alpha occ. eigenvalues -- -18.74548 -18.74467 -18.73674 -18.72076 -18.71854 Alpha occ. eigenvalues -- -18.71675 -18.71624 -18.71362 -10.02968 -10.01154 Alpha occ. eigenvalues -- -10.00888 -10.00667 -10.00590 -10.00503 -10.00355 Alpha occ. eigenvalues -- -10.00295 -10.00268 -10.00219 -10.00192 -10.00084 Alpha occ. eigenvalues -- -9.94442 -9.92587 -9.90830 -9.90660 -9.90553 Alpha occ. eigenvalues -- -9.90448 -9.90379 -9.90294 -9.90293 -9.90247 Alpha occ. eigenvalues -- -9.90178 -9.90152 -9.90113 -9.90098 -9.90078 Alpha occ. eigenvalues -- -9.90029 -9.90027 -9.89984 -9.89977 -9.89973 Alpha occ. eigenvalues -- -9.89932 -9.89929 -9.89723 -9.89688 -9.89678 Alpha occ. eigenvalues -- -9.89617 -9.89405 -9.89010 -9.88403 -2.01597 Alpha occ. eigenvalues -- -2.01486 -2.01325 -2.01268 -2.01208 -2.00792 Alpha occ. eigenvalues -- -1.20432 -1.19953 -1.19904 -1.19765 -1.19409 Alpha occ. eigenvalues -- -1.19333 -1.19251 -1.18932 -1.18849 -1.18763 Alpha occ. eigenvalues -- -1.18711 -1.18652 -1.18644 -1.18629 -1.18429 Alpha occ. eigenvalues -- -1.18424 -1.18199 -1.18155 -1.00121 -0.98881 Alpha occ. eigenvalues -- -0.98594 -0.98513 -0.98488 -0.98371 -0.98323 Alpha occ. eigenvalues -- -0.98259 -0.98223 -0.98144 -0.98082 -0.98038 Alpha occ. eigenvalues -- -0.93203 -0.90818 -0.90652 -0.90642 -0.90577 Alpha occ. eigenvalues -- -0.90382 -0.90333 -0.90321 -0.90247 -0.90133 Alpha occ. eigenvalues -- -0.89963 -0.89826 -0.89602 -0.89419 -0.89000 Alpha occ. eigenvalues -- -0.88792 -0.87707 -0.81265 -0.80961 -0.80845 Alpha occ. eigenvalues -- -0.80614 -0.78571 -0.78494 -0.78402 -0.78127 Alpha occ. eigenvalues -- -0.72274 -0.69377 -0.69272 -0.69188 -0.69088 Alpha occ. eigenvalues -- -0.68912 -0.68273 -0.68205 -0.68099 -0.67829 Alpha occ. eigenvalues -- -0.63089 -0.59463 -0.57990 -0.57876 -0.57739 Alpha occ. eigenvalues -- -0.57505 -0.55251 -0.55159 -0.55047 -0.54770 Alpha occ. eigenvalues -- -0.54445 -0.54227 -0.54047 -0.53901 -0.53746 Alpha occ. eigenvalues -- -0.53639 -0.53582 -0.53564 -0.51992 -0.50927 Alpha occ. eigenvalues -- -0.50817 -0.50623 -0.50399 -0.47652 -0.47426 Alpha occ. eigenvalues -- -0.47119 -0.46964 -0.46837 -0.46377 -0.46185 Alpha occ. eigenvalues -- -0.46048 -0.45416 -0.45284 -0.45016 -0.44941 Alpha occ. eigenvalues -- -0.44687 -0.44561 -0.44544 -0.44462 -0.44296 Alpha occ. eigenvalues -- -0.44241 -0.44009 -0.43913 -0.43754 -0.43702 Alpha occ. eigenvalues -- -0.43544 -0.43485 -0.43230 -0.43003 -0.42936 Alpha occ. eigenvalues -- -0.42645 -0.42519 -0.42404 -0.42220 -0.41998 Alpha occ. eigenvalues -- -0.41889 -0.41182 -0.41044 -0.40733 -0.40492 Alpha occ. eigenvalues -- -0.40287 -0.40193 -0.40049 -0.40013 -0.39915 Alpha occ. eigenvalues -- -0.39789 -0.39721 -0.39649 -0.39527 -0.39416 Alpha occ. eigenvalues -- -0.39334 -0.39322 -0.39044 -0.38710 -0.38397 Alpha occ. eigenvalues -- -0.38344 -0.38308 -0.38163 -0.38131 -0.38054 Alpha occ. eigenvalues -- -0.37876 -0.37660 -0.36981 -0.36191 -0.35859 Alpha occ. eigenvalues -- -0.35689 -0.35369 -0.35025 -0.34892 -0.34681 Alpha occ. eigenvalues -- -0.34332 -0.34111 -0.33828 -0.33715 -0.33466 Alpha occ. eigenvalues -- -0.33377 -0.33281 -0.33111 -0.32984 -0.32652 Alpha occ. eigenvalues -- -0.32453 -0.32199 -0.32112 -0.31947 -0.31680 Alpha occ. eigenvalues -- -0.31056 -0.30944 -0.30849 -0.30800 -0.30707 Alpha occ. eigenvalues -- -0.30684 -0.30578 -0.30416 -0.30312 -0.30279 Alpha occ. eigenvalues -- -0.29830 -0.28712 -0.28577 -0.28484 -0.28239 Alpha occ. eigenvalues -- -0.28051 -0.27888 -0.27796 -0.27480 -0.27330 Alpha occ. eigenvalues -- -0.27286 -0.27197 -0.26934 -0.26846 -0.26548 Alpha occ. eigenvalues -- -0.26486 -0.26406 -0.26341 -0.26166 -0.26099 Alpha occ. eigenvalues -- -0.26028 -0.26001 -0.25928 -0.25809 -0.25786 Alpha occ. eigenvalues -- -0.25744 -0.25602 -0.25509 -0.25435 -0.25248 Alpha occ. eigenvalues -- -0.25167 -0.25065 -0.25016 -0.24900 -0.24753 Alpha occ. eigenvalues -- -0.24651 -0.24544 -0.24486 -0.24249 -0.24110 Alpha occ. eigenvalues -- -0.23989 -0.23924 -0.23896 -0.23845 -0.23806 Alpha occ. eigenvalues -- -0.23626 -0.23549 -0.23500 -0.22787 -0.22731 Alpha occ. eigenvalues -- -0.22565 -0.22309 Alpha virt. eigenvalues -- -0.09370 -0.08877 -0.08427 -0.08244 -0.06905 Alpha virt. eigenvalues -- -0.06271 -0.05882 -0.05384 -0.05338 -0.05295 Alpha virt. eigenvalues -- -0.05183 -0.05115 -0.04850 -0.04690 -0.04459 Alpha virt. eigenvalues -- -0.04292 -0.03865 -0.03653 -0.03113 -0.02934 Alpha virt. eigenvalues -- -0.02748 -0.01956 -0.01553 -0.01115 -0.00833 Alpha virt. eigenvalues -- -0.00469 -0.00369 -0.00293 -0.00127 0.00110 Alpha virt. eigenvalues -- 0.00128 0.00257 0.00431 0.00739 0.00840 Alpha virt. eigenvalues -- 0.00885 0.00967 0.01254 0.01319 0.01503 Alpha virt. eigenvalues -- 0.01559 0.01685 0.01803 0.01922 0.02010 Alpha virt. eigenvalues -- 0.02291 0.02345 0.02451 0.02620 0.02661 Alpha virt. eigenvalues -- 0.02813 0.03006 0.03201 0.03396 0.03728 Alpha virt. eigenvalues -- 0.03870 0.03984 0.04075 0.04131 0.04330 Alpha virt. eigenvalues -- 0.04389 0.04409 0.04829 0.04936 0.05369 Alpha virt. eigenvalues -- 0.05564 0.05798 0.05840 0.06095 0.06336 Alpha virt. eigenvalues -- 0.06394 0.06519 0.06710 0.06847 0.07016 Alpha virt. eigenvalues -- 0.07200 0.07260 0.07450 0.07461 0.07850 Alpha virt. eigenvalues -- 0.08024 0.08174 0.08196 0.08220 0.08339 Alpha virt. eigenvalues -- 0.08542 0.08626 0.08756 0.08882 0.09183 Alpha virt. eigenvalues -- 0.09471 0.09567 0.09771 0.09948 0.10076 Alpha virt. eigenvalues -- 0.10172 0.10362 0.10572 0.10640 0.10843 Alpha virt. eigenvalues -- 0.10970 0.11260 0.11309 0.11554 0.11774 Alpha virt. eigenvalues -- 0.11869 0.12270 0.12478 0.12635 0.12910 Alpha virt. eigenvalues -- 0.13210 0.13363 0.13661 0.13946 0.14026 Alpha virt. eigenvalues -- 0.14249 0.14453 0.14996 0.15166 0.15443 Alpha virt. eigenvalues -- 0.15818 0.15979 0.16102 0.16232 0.16351 Alpha virt. eigenvalues -- 0.16576 0.16767 0.16926 0.17115 0.17379 Alpha virt. eigenvalues -- 0.17478 0.17761 0.17900 0.17988 0.18132 Alpha virt. eigenvalues -- 0.18384 0.18475 0.18606 0.18859 0.19007 Alpha virt. eigenvalues -- 0.19058 0.19224 0.19338 0.19378 0.19502 Alpha virt. eigenvalues -- 0.19609 0.19785 0.19891 0.20016 0.20147 Alpha virt. eigenvalues -- 0.20295 0.20385 0.20435 0.20601 0.20646 Alpha virt. eigenvalues -- 0.20900 0.21051 0.21146 0.21333 0.21504 Alpha virt. eigenvalues -- 0.21598 0.21676 0.21864 0.22130 0.22252 Alpha virt. eigenvalues -- 0.22291 0.22447 0.22700 0.22793 0.22850 Alpha virt. eigenvalues -- 0.23083 0.23339 0.23495 0.23550 0.23901 Alpha virt. eigenvalues -- 0.23946 0.24110 0.24215 0.24316 0.24457 Alpha virt. eigenvalues -- 0.24499 0.24783 0.24896 0.24991 0.25114 Alpha virt. eigenvalues -- 0.25270 0.25347 0.25515 0.25651 0.25861 Alpha virt. eigenvalues -- 0.25934 0.26027 0.26074 0.26425 0.26512 Alpha virt. eigenvalues -- 0.26636 0.26833 0.27068 0.27227 0.27270 Alpha virt. eigenvalues -- 0.27380 0.27504 0.27697 0.27858 0.28031 Alpha virt. eigenvalues -- 0.28216 0.28504 0.28524 0.28707 0.28885 Alpha virt. eigenvalues -- 0.29053 0.29260 0.29315 0.29538 0.29617 Alpha virt. eigenvalues -- 0.29686 0.29958 0.30052 0.30207 0.30390 Alpha virt. eigenvalues -- 0.30448 0.30630 0.30892 0.31084 0.31209 Alpha virt. eigenvalues -- 0.31287 0.31426 0.31544 0.31585 0.31955 Alpha virt. eigenvalues -- 0.31993 0.32239 0.32357 0.32586 0.32749 Alpha virt. eigenvalues -- 0.32941 0.32995 0.33198 0.33338 0.33476 Alpha virt. eigenvalues -- 0.33593 0.33716 0.33818 0.33865 0.33934 Alpha virt. eigenvalues -- 0.34142 0.34188 0.34361 0.34478 0.34614 Alpha virt. eigenvalues -- 0.34653 0.34698 0.34870 0.34922 0.34991 Alpha virt. eigenvalues -- 0.35410 0.35470 0.35724 0.35845 0.35954 Alpha virt. eigenvalues -- 0.36175 0.36262 0.36441 0.36657 0.36721 Alpha virt. eigenvalues -- 0.36784 0.36952 0.37022 0.37205 0.37210 Alpha virt. eigenvalues -- 0.37387 0.37469 0.37529 0.37612 0.37742 Alpha virt. eigenvalues -- 0.37870 0.37918 0.38028 0.38061 0.38185 Alpha virt. eigenvalues -- 0.38404 0.38467 0.38534 0.38694 0.38898 Alpha virt. eigenvalues -- 0.38961 0.39153 0.39217 0.39454 0.39624 Alpha virt. eigenvalues -- 0.39705 0.40017 0.40180 0.40196 0.40312 Alpha virt. eigenvalues -- 0.40327 0.40469 0.40482 0.40732 0.40827 Alpha virt. eigenvalues -- 0.41013 0.41066 0.41161 0.41227 0.41410 Alpha virt. eigenvalues -- 0.41489 0.41554 0.41681 0.41748 0.41896 Alpha virt. eigenvalues -- 0.42054 0.42120 0.42393 0.42401 0.42583 Alpha virt. eigenvalues -- 0.42720 0.42934 0.43025 0.43256 0.43434 Alpha virt. eigenvalues -- 0.43526 0.43614 0.43753 0.43850 0.43926 Alpha virt. eigenvalues -- 0.44272 0.44407 0.44579 0.44606 0.44763 Alpha virt. eigenvalues -- 0.45032 0.45067 0.45234 0.45320 0.45577 Alpha virt. eigenvalues -- 0.45630 0.45843 0.45919 0.45980 0.46121 Alpha virt. eigenvalues -- 0.46193 0.46266 0.46531 0.46671 0.46915 Alpha virt. eigenvalues -- 0.46998 0.47051 0.47264 0.47437 0.47600 Alpha virt. eigenvalues -- 0.47711 0.47791 0.48000 0.48190 0.48356 Alpha virt. eigenvalues -- 0.48649 0.48867 0.49024 0.49429 0.49531 Alpha virt. eigenvalues -- 0.49760 0.49880 0.50091 0.50237 0.50449 Alpha virt. eigenvalues -- 0.50564 0.50658 0.50827 0.51179 0.51330 Alpha virt. eigenvalues -- 0.51430 0.51544 0.51695 0.52006 0.52192 Alpha virt. eigenvalues -- 0.52365 0.52532 0.52774 0.52864 0.53067 Alpha virt. eigenvalues -- 0.53268 0.53355 0.53643 0.53874 0.54141 Alpha virt. eigenvalues -- 0.54233 0.54479 0.54648 0.54815 0.54952 Alpha virt. eigenvalues -- 0.55219 0.55426 0.55456 0.55575 0.56023 Alpha virt. eigenvalues -- 0.56128 0.56370 0.56407 0.56612 0.56780 Alpha virt. eigenvalues -- 0.56996 0.57406 0.57534 0.57682 0.58040 Alpha virt. eigenvalues -- 0.58172 0.58499 0.58615 0.58987 0.59082 Alpha virt. eigenvalues -- 0.59254 0.59464 0.59646 0.59750 0.60117 Alpha virt. eigenvalues -- 0.60288 0.60505 0.60589 0.60805 0.61140 Alpha virt. eigenvalues -- 0.61417 0.61505 0.61607 0.61853 0.61933 Alpha virt. eigenvalues -- 0.62084 0.62336 0.62440 0.62563 0.62591 Alpha virt. eigenvalues -- 0.62707 0.62917 0.63092 0.63207 0.63249 Alpha virt. eigenvalues -- 0.63287 0.63638 0.63790 0.64013 0.64094 Alpha virt. eigenvalues -- 0.64346 0.64591 0.64799 0.64972 0.65278 Alpha virt. eigenvalues -- 0.65484 0.65805 0.65924 0.66179 0.66493 Alpha virt. eigenvalues -- 0.66524 0.66858 0.67029 0.67274 0.67454 Alpha virt. eigenvalues -- 0.67561 0.67763 0.67969 0.68149 0.68268 Alpha virt. eigenvalues -- 0.68408 0.68615 0.68694 0.68860 0.69064 Alpha virt. eigenvalues -- 0.69217 0.69386 0.69522 0.69649 0.70005 Alpha virt. eigenvalues -- 0.70209 0.70377 0.70484 0.70555 0.70723 Alpha virt. eigenvalues -- 0.70945 0.71051 0.71365 0.71421 0.71620 Alpha virt. eigenvalues -- 0.71871 0.72055 0.72440 0.72497 0.72638 Alpha virt. eigenvalues -- 0.72893 0.72959 0.73285 0.73511 0.73663 Alpha virt. eigenvalues -- 0.73906 0.74025 0.74157 0.74257 0.74646 Alpha virt. eigenvalues -- 0.74831 0.75000 0.75289 0.75409 0.75555 Alpha virt. eigenvalues -- 0.75665 0.75944 0.76032 0.76282 0.76532 Alpha virt. eigenvalues -- 0.76751 0.77165 0.77584 0.77615 0.77659 Alpha virt. eigenvalues -- 0.77929 0.78094 0.78233 0.78462 0.78504 Alpha virt. eigenvalues -- 0.78939 0.79155 0.79519 0.79689 0.79863 Alpha virt. eigenvalues -- 0.79971 0.80039 0.80200 0.80738 0.80940 Alpha virt. eigenvalues -- 0.81010 0.81334 0.81512 0.81656 0.81844 Alpha virt. eigenvalues -- 0.82016 0.82287 0.82408 0.82619 0.83087 Alpha virt. eigenvalues -- 0.83183 0.83325 0.83385 0.83729 0.84038 Alpha virt. eigenvalues -- 0.84205 0.84341 0.84509 0.84576 0.84833 Alpha virt. eigenvalues -- 0.84934 0.85249 0.85398 0.85569 0.85750 Alpha virt. eigenvalues -- 0.85832 0.86162 0.86378 0.86479 0.86547 Alpha virt. eigenvalues -- 0.86827 0.86997 0.87080 0.87194 0.87428 Alpha virt. eigenvalues -- 0.87567 0.87687 0.87810 0.88041 0.88132 Alpha virt. eigenvalues -- 0.88300 0.88599 0.88750 0.88872 0.89092 Alpha virt. eigenvalues -- 0.89318 0.89331 0.89482 0.89669 0.89842 Alpha virt. eigenvalues -- 0.90192 0.90351 0.90495 0.90509 0.90625 Alpha virt. eigenvalues -- 0.90874 0.91142 0.91304 0.91550 0.91914 Alpha virt. eigenvalues -- 0.92080 0.92176 0.92346 0.92793 0.92881 Alpha virt. eigenvalues -- 0.93035 0.93218 0.93481 0.93624 0.93801 Alpha virt. eigenvalues -- 0.94072 0.94165 0.94305 0.94574 0.94651 Alpha virt. eigenvalues -- 0.94827 0.95055 0.95199 0.95468 0.95583 Alpha virt. eigenvalues -- 0.95741 0.95866 0.96044 0.96218 0.96359 Alpha virt. eigenvalues -- 0.96471 0.96809 0.97112 0.97447 0.97464 Alpha virt. eigenvalues -- 0.97619 0.98011 0.98212 0.98529 0.98658 Alpha virt. eigenvalues -- 0.98814 0.98934 0.99256 0.99339 0.99544 Alpha virt. eigenvalues -- 0.99725 1.00048 1.00102 1.00302 1.00469 Alpha virt. eigenvalues -- 1.00663 1.00729 1.00912 1.00993 1.01114 Alpha virt. eigenvalues -- 1.01309 1.01493 1.01693 1.01791 1.01908 Alpha virt. eigenvalues -- 1.02331 1.02388 1.02502 1.02885 1.03164 Alpha virt. eigenvalues -- 1.03288 1.03440 1.03471 1.03597 1.03882 Alpha virt. eigenvalues -- 1.04184 1.04568 1.04606 1.04884 1.05085 Alpha virt. eigenvalues -- 1.05213 1.05337 1.05459 1.05556 1.05730 Alpha virt. eigenvalues -- 1.05933 1.06152 1.06282 1.06552 1.06748 Alpha virt. eigenvalues -- 1.06787 1.07147 1.07346 1.07379 1.07804 Alpha virt. eigenvalues -- 1.08096 1.08209 1.08425 1.08535 1.08702 Alpha virt. eigenvalues -- 1.08881 1.09117 1.09251 1.09299 1.09497 Alpha virt. eigenvalues -- 1.09888 1.09994 1.10058 1.10404 1.10505 Alpha virt. eigenvalues -- 1.10667 1.11001 1.11029 1.11420 1.11534 Alpha virt. eigenvalues -- 1.11636 1.11859 1.12192 1.12301 1.12446 Alpha virt. eigenvalues -- 1.12788 1.12867 1.12935 1.13301 1.13530 Alpha virt. eigenvalues -- 1.13819 1.13911 1.14025 1.14254 1.14405 Alpha virt. eigenvalues -- 1.14505 1.14729 1.14895 1.15185 1.15428 Alpha virt. eigenvalues -- 1.15527 1.15654 1.15856 1.16080 1.16419 Alpha virt. eigenvalues -- 1.16622 1.16829 1.16930 1.17092 1.17271 Alpha virt. eigenvalues -- 1.17388 1.17509 1.17698 1.18045 1.18379 Alpha virt. eigenvalues -- 1.18402 1.18487 1.18663 1.18899 1.19144 Alpha virt. eigenvalues -- 1.19407 1.19716 1.19746 1.20272 1.20393 Alpha virt. eigenvalues -- 1.20640 1.20795 1.20930 1.21001 1.21242 Alpha virt. eigenvalues -- 1.21492 1.21764 1.21870 1.21984 1.22192 Alpha virt. eigenvalues -- 1.22388 1.22760 1.22815 1.22956 1.23147 Alpha virt. eigenvalues -- 1.23195 1.23381 1.23584 1.23926 1.24303 Alpha virt. eigenvalues -- 1.24574 1.24837 1.24928 1.25070 1.25364 Alpha virt. eigenvalues -- 1.25685 1.25894 1.26002 1.26294 1.26815 Alpha virt. eigenvalues -- 1.27060 1.27200 1.27331 1.27519 1.27583 Alpha virt. eigenvalues -- 1.27831 1.28059 1.28195 1.28329 1.28495 Alpha virt. eigenvalues -- 1.28685 1.28969 1.29253 1.29691 1.29957 Alpha virt. eigenvalues -- 1.30424 1.30569 1.30740 1.31172 1.31261 Alpha virt. eigenvalues -- 1.31597 1.31681 1.31878 1.32152 1.32336 Alpha virt. eigenvalues -- 1.32482 1.32766 1.33207 1.33325 1.33824 Alpha virt. eigenvalues -- 1.33840 1.33921 1.34284 1.34551 1.34716 Alpha virt. eigenvalues -- 1.34828 1.35132 1.35479 1.35593 1.35722 Alpha virt. eigenvalues -- 1.36186 1.36272 1.36478 1.36652 1.36899 Alpha virt. eigenvalues -- 1.37145 1.37225 1.37656 1.37756 1.38249 Alpha virt. eigenvalues -- 1.38488 1.38805 1.38959 1.39153 1.39640 Alpha virt. eigenvalues -- 1.39702 1.40112 1.40146 1.40236 1.40656 Alpha virt. eigenvalues -- 1.40688 1.40999 1.41263 1.41565 1.41803 Alpha virt. eigenvalues -- 1.41905 1.42101 1.42371 1.42587 1.42710 Alpha virt. eigenvalues -- 1.42903 1.42979 1.43157 1.43323 1.43437 Alpha virt. eigenvalues -- 1.43559 1.43890 1.43976 1.44064 1.44232 Alpha virt. eigenvalues -- 1.44538 1.44713 1.44947 1.45144 1.45427 Alpha virt. eigenvalues -- 1.45578 1.45903 1.46246 1.46457 1.46829 Alpha virt. eigenvalues -- 1.46907 1.47066 1.47446 1.47706 1.48270 Alpha virt. eigenvalues -- 1.48424 1.48639 1.48798 1.49124 1.49248 Alpha virt. eigenvalues -- 1.49439 1.49614 1.50057 1.50188 1.50375 Alpha virt. eigenvalues -- 1.50721 1.50813 1.51042 1.51135 1.51424 Alpha virt. eigenvalues -- 1.51556 1.51888 1.51934 1.52171 1.52453 Alpha virt. eigenvalues -- 1.52484 1.52748 1.52986 1.53267 1.53768 Alpha virt. eigenvalues -- 1.53837 1.54186 1.54377 1.54410 1.54680 Alpha virt. eigenvalues -- 1.54757 1.54891 1.55291 1.55568 1.55739 Alpha virt. eigenvalues -- 1.55752 1.56006 1.56129 1.56159 1.56433 Alpha virt. eigenvalues -- 1.56547 1.56620 1.56748 1.57029 1.57178 Alpha virt. eigenvalues -- 1.57388 1.57427 1.57900 1.58225 1.58319 Alpha virt. eigenvalues -- 1.58684 1.58774 1.59150 1.59193 1.59403 Alpha virt. eigenvalues -- 1.59565 1.60099 1.60262 1.60692 1.60725 Alpha virt. eigenvalues -- 1.61163 1.61398 1.61496 1.61567 1.61923 Alpha virt. eigenvalues -- 1.62123 1.62254 1.62377 1.62518 1.62689 Alpha virt. eigenvalues -- 1.62990 1.63059 1.63111 1.63206 1.63384 Alpha virt. eigenvalues -- 1.63537 1.63696 1.63766 1.63785 1.64004 Alpha virt. eigenvalues -- 1.64311 1.64351 1.64629 1.64738 1.64955 Alpha virt. eigenvalues -- 1.65390 1.65504 1.65682 1.66333 1.66514 Alpha virt. eigenvalues -- 1.66876 1.67093 1.67246 1.67364 1.67443 Alpha virt. eigenvalues -- 1.67811 1.68062 1.68360 1.68675 1.68846 Alpha virt. eigenvalues -- 1.69230 1.69676 1.70051 1.70243 1.70559 Alpha virt. eigenvalues -- 1.70624 1.71078 1.71540 1.71865 1.72081 Alpha virt. eigenvalues -- 1.72689 1.72826 1.73509 1.73607 1.74066 Alpha virt. eigenvalues -- 1.74389 1.74590 1.75270 1.75725 1.76110 Alpha virt. eigenvalues -- 1.76381 1.77000 1.77079 1.77318 1.77580 Alpha virt. eigenvalues -- 1.77862 1.78162 1.78541 1.78669 1.79260 Alpha virt. eigenvalues -- 1.79331 1.79608 1.79786 1.79957 1.80418 Alpha virt. eigenvalues -- 1.80631 1.80956 1.81057 1.81262 1.81733 Alpha virt. eigenvalues -- 1.82045 1.82312 1.82479 1.82576 1.82804 Alpha virt. eigenvalues -- 1.82931 1.83064 1.83351 1.83726 1.83763 Alpha virt. eigenvalues -- 1.84168 1.84321 1.84428 1.84546 1.85108 Alpha virt. eigenvalues -- 1.85452 1.85524 1.85773 1.86062 1.86269 Alpha virt. eigenvalues -- 1.86481 1.86658 1.86838 1.87235 1.87409 Alpha virt. eigenvalues -- 1.87803 1.88143 1.88521 1.88664 1.89072 Alpha virt. eigenvalues -- 1.89244 1.89344 1.89469 1.89862 1.89903 Alpha virt. eigenvalues -- 1.90164 1.90399 1.90507 1.90920 1.91087 Alpha virt. eigenvalues -- 1.91413 1.91828 1.91914 1.92294 1.92636 Alpha virt. eigenvalues -- 1.92803 1.92992 1.93213 1.93336 1.93396 Alpha virt. eigenvalues -- 1.93600 1.93855 1.94284 1.94444 1.94829 Alpha virt. eigenvalues -- 1.94853 1.95047 1.95448 1.95677 1.96278 Alpha virt. eigenvalues -- 1.96601 1.96779 1.96868 1.97262 1.97535 Alpha virt. eigenvalues -- 1.97772 1.98040 1.98115 1.98672 1.98865 Alpha virt. eigenvalues -- 1.99228 1.99319 1.99433 2.00076 2.00262 Alpha virt. eigenvalues -- 2.00517 2.00723 2.00897 2.00984 2.01277 Alpha virt. eigenvalues -- 2.01407 2.01497 2.01670 2.01971 2.02200 Alpha virt. eigenvalues -- 2.02376 2.02502 2.02542 2.02675 2.02987 Alpha virt. eigenvalues -- 2.03174 2.03459 2.03636 2.03861 2.03994 Alpha virt. eigenvalues -- 2.04067 2.04218 2.04494 2.04783 2.04989 Alpha virt. eigenvalues -- 2.05177 2.05354 2.05564 2.05680 2.05918 Alpha virt. eigenvalues -- 2.05988 2.06063 2.06508 2.06688 2.07074 Alpha virt. eigenvalues -- 2.07145 2.07420 2.07634 2.07747 2.08212 Alpha virt. eigenvalues -- 2.08539 2.08937 2.09207 2.09324 2.09624 Alpha virt. eigenvalues -- 2.09900 2.10208 2.10367 2.10800 2.10924 Alpha virt. eigenvalues -- 2.10956 2.11077 2.11281 2.11750 2.11805 Alpha virt. eigenvalues -- 2.12281 2.12510 2.12762 2.12977 2.13201 Alpha virt. eigenvalues -- 2.13487 2.13725 2.13870 2.14325 2.14428 Alpha virt. eigenvalues -- 2.14644 2.14772 2.14907 2.14951 2.15370 Alpha virt. eigenvalues -- 2.15529 2.15620 2.15890 2.16202 2.16337 Alpha virt. eigenvalues -- 2.16588 2.16793 2.17373 2.17636 2.17712 Alpha virt. eigenvalues -- 2.18022 2.18529 2.18618 2.18945 2.19240 Alpha virt. eigenvalues -- 2.19374 2.19819 2.19868 2.20086 2.20566 Alpha virt. eigenvalues -- 2.20674 2.21054 2.21266 2.21321 2.21684 Alpha virt. eigenvalues -- 2.21857 2.22081 2.22490 2.22629 2.22893 Alpha virt. eigenvalues -- 2.23052 2.23471 2.23611 2.23693 2.23936 Alpha virt. eigenvalues -- 2.24314 2.24659 2.24808 2.25187 2.25690 Alpha virt. eigenvalues -- 2.25847 2.26141 2.26255 2.26644 2.26783 Alpha virt. eigenvalues -- 2.27301 2.27391 2.27942 2.28286 2.28420 Alpha virt. eigenvalues -- 2.28814 2.29069 2.29520 2.29618 2.29956 Alpha virt. eigenvalues -- 2.30102 2.30542 2.30664 2.30930 2.31248 Alpha virt. eigenvalues -- 2.31852 2.31946 2.32409 2.32983 2.33145 Alpha virt. eigenvalues -- 2.33315 2.33875 2.34108 2.34519 2.35172 Alpha virt. eigenvalues -- 2.35672 2.35881 2.36378 2.36778 2.36990 Alpha virt. eigenvalues -- 2.37448 2.37639 2.37770 2.38540 2.38825 Alpha virt. eigenvalues -- 2.39399 2.39519 2.39901 2.39960 2.40243 Alpha virt. eigenvalues -- 2.40465 2.40950 2.41211 2.41501 2.41731 Alpha virt. eigenvalues -- 2.42043 2.42145 2.42836 2.43379 2.43548 Alpha virt. eigenvalues -- 2.43673 2.44291 2.44733 2.45142 2.45194 Alpha virt. eigenvalues -- 2.45569 2.45682 2.46066 2.46185 2.46626 Alpha virt. eigenvalues -- 2.46628 2.46862 2.47151 2.47460 2.47673 Alpha virt. eigenvalues -- 2.47922 2.48043 2.48464 2.48554 2.48897 Alpha virt. eigenvalues -- 2.49034 2.49315 2.49508 2.49727 2.49790 Alpha virt. eigenvalues -- 2.50089 2.50310 2.50482 2.50711 2.50727 Alpha virt. eigenvalues -- 2.51049 2.51109 2.51249 2.51304 2.51530 Alpha virt. eigenvalues -- 2.51723 2.51879 2.52050 2.52104 2.52526 Alpha virt. eigenvalues -- 2.52573 2.52791 2.53332 2.53438 2.53544 Alpha virt. eigenvalues -- 2.53674 2.54208 2.54619 2.54798 2.55066 Alpha virt. eigenvalues -- 2.55226 2.55401 2.55534 2.55773 2.56054 Alpha virt. eigenvalues -- 2.56115 2.56461 2.56675 2.56730 2.56876 Alpha virt. eigenvalues -- 2.57046 2.57174 2.57425 2.57475 2.57840 Alpha virt. eigenvalues -- 2.58053 2.58183 2.58385 2.58510 2.58531 Alpha virt. eigenvalues -- 2.58679 2.59056 2.59293 2.59485 2.59507 Alpha virt. eigenvalues -- 2.59795 2.60003 2.60094 2.60532 2.60932 Alpha virt. eigenvalues -- 2.60985 2.61299 2.61488 2.61808 2.61937 Alpha virt. eigenvalues -- 2.62005 2.62290 2.62671 2.63199 2.63310 Alpha virt. eigenvalues -- 2.63797 2.63866 2.63925 2.64279 2.64506 Alpha virt. eigenvalues -- 2.64783 2.64857 2.64918 2.65216 2.65419 Alpha virt. eigenvalues -- 2.65555 2.65920 2.66151 2.66182 2.66421 Alpha virt. eigenvalues -- 2.66630 2.66856 2.67055 2.67281 2.67427 Alpha virt. eigenvalues -- 2.67660 2.68021 2.68183 2.68260 2.68486 Alpha virt. eigenvalues -- 2.68692 2.68982 2.69410 2.69598 2.69817 Alpha virt. eigenvalues -- 2.69954 2.70024 2.70544 2.70923 2.70984 Alpha virt. eigenvalues -- 2.71222 2.71275 2.72168 2.72233 2.72919 Alpha virt. eigenvalues -- 2.73395 2.73544 2.73793 2.73874 2.74226 Alpha virt. eigenvalues -- 2.74407 2.74720 2.74834 2.75230 2.75471 Alpha virt. eigenvalues -- 2.75720 2.76072 2.76224 2.76549 2.76812 Alpha virt. eigenvalues -- 2.77172 2.77283 2.77462 2.77789 2.78346 Alpha virt. eigenvalues -- 2.78799 2.79331 2.79650 2.79793 2.79921 Alpha virt. eigenvalues -- 2.80189 2.80414 2.80534 2.80712 2.81131 Alpha virt. eigenvalues -- 2.81336 2.81584 2.81809 2.82207 2.82234 Alpha virt. eigenvalues -- 2.82736 2.82873 2.83407 2.83613 2.84004 Alpha virt. eigenvalues -- 2.84232 2.84565 2.84733 2.85097 2.85348 Alpha virt. eigenvalues -- 2.85631 2.86052 2.86118 2.86441 2.86945 Alpha virt. eigenvalues -- 2.87162 2.87556 2.87757 2.88075 2.88553 Alpha virt. eigenvalues -- 2.88997 2.89039 2.89258 2.89352 2.89786 Alpha virt. eigenvalues -- 2.90251 2.90525 2.91204 2.91666 2.91788 Alpha virt. eigenvalues -- 2.92445 2.92496 2.92579 2.93060 2.93327 Alpha virt. eigenvalues -- 2.93379 2.93683 2.94225 2.94508 2.94626 Alpha virt. eigenvalues -- 2.94977 2.95118 2.95567 2.95774 2.95953 Alpha virt. eigenvalues -- 2.96503 2.96973 2.97126 2.97357 2.97571 Alpha virt. eigenvalues -- 2.98065 2.98270 2.98554 2.98678 2.99067 Alpha virt. eigenvalues -- 2.99138 2.99186 2.99383 2.99789 3.00021 Alpha virt. eigenvalues -- 3.00424 3.00765 3.00993 3.01072 3.01210 Alpha virt. eigenvalues -- 3.01486 3.01677 3.01861 3.01961 3.02218 Alpha virt. eigenvalues -- 3.02576 3.02583 3.02831 3.02926 3.03029 Alpha virt. eigenvalues -- 3.03116 3.03173 3.03326 3.03458 3.03763 Alpha virt. eigenvalues -- 3.03919 3.04097 3.04270 3.04752 3.04879 Alpha virt. eigenvalues -- 3.04971 3.05305 3.05386 3.05851 3.06010 Alpha virt. eigenvalues -- 3.06171 3.06454 3.06531 3.06706 3.06876 Alpha virt. eigenvalues -- 3.07091 3.07348 3.07552 3.07674 3.07948 Alpha virt. eigenvalues -- 3.08055 3.08174 3.08367 3.08637 3.08686 Alpha virt. eigenvalues -- 3.08916 3.08995 3.09107 3.09217 3.09279 Alpha virt. eigenvalues -- 3.09503 3.09805 3.09832 3.10011 3.10204 Alpha virt. eigenvalues -- 3.10299 3.10503 3.10607 3.10808 3.11015 Alpha virt. eigenvalues -- 3.11232 3.11697 3.12032 3.12343 3.12456 Alpha virt. eigenvalues -- 3.12516 3.12771 3.12977 3.13347 3.13546 Alpha virt. eigenvalues -- 3.13779 3.14158 3.14255 3.14408 3.14510 Alpha virt. eigenvalues -- 3.14602 3.14887 3.15072 3.15340 3.15462 Alpha virt. eigenvalues -- 3.15547 3.15823 3.15850 3.16048 3.16213 Alpha virt. eigenvalues -- 3.16372 3.16593 3.16695 3.17035 3.17140 Alpha virt. eigenvalues -- 3.17317 3.17571 3.17799 3.18098 3.18388 Alpha virt. eigenvalues -- 3.18505 3.18710 3.18894 3.19134 3.19609 Alpha virt. eigenvalues -- 3.19752 3.19965 3.20133 3.20309 3.20428 Alpha virt. eigenvalues -- 3.20620 3.21141 3.21158 3.21483 3.21672 Alpha virt. eigenvalues -- 3.21838 3.22195 3.22403 3.22605 3.22823 Alpha virt. eigenvalues -- 3.23118 3.23233 3.23325 3.23412 3.23956 Alpha virt. eigenvalues -- 3.24086 3.24230 3.24564 3.24584 3.24966 Alpha virt. eigenvalues -- 3.25008 3.25392 3.25613 3.25725 3.25936 Alpha virt. eigenvalues -- 3.26072 3.26414 3.26589 3.26744 3.26928 Alpha virt. eigenvalues -- 3.27196 3.27475 3.27520 3.27628 3.28211 Alpha virt. eigenvalues -- 3.28408 3.28677 3.28819 3.29092 3.29163 Alpha virt. eigenvalues -- 3.29581 3.29808 3.29894 3.30149 3.30567 Alpha virt. eigenvalues -- 3.30574 3.30657 3.30905 3.31026 3.31098 Alpha virt. eigenvalues -- 3.31397 3.31522 3.31783 3.32028 3.32113 Alpha virt. eigenvalues -- 3.32403 3.32501 3.32665 3.32982 3.33181 Alpha virt. eigenvalues -- 3.33363 3.33423 3.33738 3.33824 3.33859 Alpha virt. eigenvalues -- 3.34126 3.34335 3.34722 3.34846 3.34996 Alpha virt. eigenvalues -- 3.35290 3.35428 3.35741 3.35890 3.35949 Alpha virt. eigenvalues -- 3.36175 3.36338 3.36474 3.36584 3.36751 Alpha virt. eigenvalues -- 3.36932 3.37013 3.37159 3.37292 3.37692 Alpha virt. eigenvalues -- 3.37861 3.38013 3.38103 3.38401 3.38656 Alpha virt. eigenvalues -- 3.38820 3.39049 3.39376 3.39511 3.39699 Alpha virt. eigenvalues -- 3.39934 3.40253 3.40679 3.40933 3.41122 Alpha virt. eigenvalues -- 3.41190 3.41530 3.41921 3.42147 3.42269 Alpha virt. eigenvalues -- 3.42692 3.42800 3.42975 3.43216 3.43625 Alpha virt. eigenvalues -- 3.43857 3.44263 3.44573 3.45002 3.45259 Alpha virt. eigenvalues -- 3.45793 3.46053 3.46076 3.46492 3.46635 Alpha virt. eigenvalues -- 3.46893 3.47088 3.47473 3.47655 3.47922 Alpha virt. eigenvalues -- 3.47982 3.48161 3.48531 3.48695 3.48919 Alpha virt. eigenvalues -- 3.49132 3.49372 3.49776 3.49962 3.50043 Alpha virt. eigenvalues -- 3.50354 3.50452 3.50609 3.50904 3.51054 Alpha virt. eigenvalues -- 3.51435 3.52016 3.52176 3.52512 3.52562 Alpha virt. eigenvalues -- 3.52924 3.53180 3.53595 3.53767 3.53846 Alpha virt. eigenvalues -- 3.54166 3.54396 3.54627 3.54811 3.55140 Alpha virt. eigenvalues -- 3.55598 3.55769 3.56430 3.56725 3.57248 Alpha virt. eigenvalues -- 3.57539 3.58590 3.58653 3.59291 3.60258 Alpha virt. eigenvalues -- 3.60476 3.60884 3.61096 3.61598 3.61775 Alpha virt. eigenvalues -- 3.61870 3.61959 3.62209 3.62573 3.63395 Alpha virt. eigenvalues -- 3.63914 3.64666 3.65074 3.65722 3.65787 Alpha virt. eigenvalues -- 3.66264 3.66586 3.66860 3.67220 3.67819 Alpha virt. eigenvalues -- 3.68070 3.68823 3.68889 3.69085 3.69360 Alpha virt. eigenvalues -- 3.69649 3.69719 3.69741 3.70560 3.71713 Alpha virt. eigenvalues -- 3.72737 3.73110 3.73480 3.74172 3.74300 Alpha virt. eigenvalues -- 3.75110 3.75559 3.75607 3.75844 3.76352 Alpha virt. eigenvalues -- 3.76688 3.77342 3.77431 3.77874 3.78063 Alpha virt. eigenvalues -- 3.78186 3.78349 3.79003 3.79510 3.80292 Alpha virt. eigenvalues -- 3.80471 3.81904 3.82217 3.82753 3.82909 Alpha virt. eigenvalues -- 3.83256 3.83389 3.83497 3.83519 3.83981 Alpha virt. eigenvalues -- 3.84735 3.85627 3.86185 3.86719 3.87030 Alpha virt. eigenvalues -- 3.87408 3.88139 3.88605 3.89177 3.89438 Alpha virt. eigenvalues -- 3.89940 3.90270 3.90532 3.90582 3.90790 Alpha virt. eigenvalues -- 3.91148 3.91877 3.92221 3.92384 3.92777 Alpha virt. eigenvalues -- 3.93418 3.94154 3.94393 3.94818 3.95145 Alpha virt. eigenvalues -- 3.95981 3.96114 3.96311 3.96617 3.97098 Alpha virt. eigenvalues -- 3.97520 3.97802 3.99339 4.02196 4.02757 Alpha virt. eigenvalues -- 4.03140 4.03388 4.05483 4.05965 4.06778 Alpha virt. eigenvalues -- 4.07443 4.07551 4.07742 4.07862 4.08327 Alpha virt. eigenvalues -- 4.08522 4.08893 4.09043 4.09218 4.09433 Alpha virt. eigenvalues -- 4.09475 4.09609 4.09685 4.09775 4.10066 Alpha virt. eigenvalues -- 4.10264 4.10492 4.11144 4.11259 4.11290 Alpha virt. eigenvalues -- 4.11452 4.11578 4.11961 4.12164 4.12362 Alpha virt. eigenvalues -- 4.12761 4.12834 4.12996 4.13311 4.13544 Alpha virt. eigenvalues -- 4.13834 4.14049 4.14668 4.14842 4.15293 Alpha virt. eigenvalues -- 4.15721 4.17006 4.17793 4.18546 4.19369 Alpha virt. eigenvalues -- 4.19624 4.19904 4.20280 4.20418 4.20804 Alpha virt. eigenvalues -- 4.21121 4.21545 4.21906 4.24658 4.25616 Alpha virt. eigenvalues -- 4.26057 4.26228 4.26887 4.27467 4.28198 Alpha virt. eigenvalues -- 4.31448 4.31885 4.32384 4.33284 4.33702 Alpha virt. eigenvalues -- 4.34232 4.34394 4.35914 4.36295 4.37125 Alpha virt. eigenvalues -- 4.37819 4.41505 4.42224 4.42363 4.42556 Alpha virt. eigenvalues -- 4.43020 4.43476 4.43697 4.44114 4.44381 Alpha virt. eigenvalues -- 4.44711 4.45273 4.45591 4.45914 4.46582 Alpha virt. eigenvalues -- 4.47610 4.48118 4.49618 4.50124 4.50483 Alpha virt. eigenvalues -- 4.50505 4.50731 4.51014 4.52174 4.52757 Alpha virt. eigenvalues -- 4.53431 4.53586 4.53739 4.54086 4.56104 Alpha virt. eigenvalues -- 4.57610 4.58643 4.59131 4.59321 4.59437 Alpha virt. eigenvalues -- 4.61032 4.62251 4.63537 4.65126 4.65410 Alpha virt. eigenvalues -- 4.66384 4.67855 4.71373 4.71775 4.71917 Alpha virt. eigenvalues -- 4.72062 4.72068 4.72838 4.74089 4.74635 Alpha virt. eigenvalues -- 4.75636 4.77031 4.77668 4.77882 4.78040 Alpha virt. eigenvalues -- 4.78342 4.80424 4.84749 4.86096 4.86592 Alpha virt. eigenvalues -- 4.86903 4.88577 4.89277 4.91369 4.91960 Alpha virt. eigenvalues -- 4.93009 4.93539 5.00984 5.01043 5.01211 Alpha virt. eigenvalues -- 5.01287 5.01433 5.01448 5.01550 5.01564 Alpha virt. eigenvalues -- 5.01610 5.01749 5.01786 5.01887 5.01922 Alpha virt. eigenvalues -- 5.02108 5.02229 5.02259 5.02377 5.02450 Alpha virt. eigenvalues -- 5.02709 5.02724 5.03031 5.03329 5.03603 Alpha virt. eigenvalues -- 5.03956 5.04083 5.04368 5.04584 5.04721 Alpha virt. eigenvalues -- 5.04791 5.04954 5.05081 5.05217 5.05240 Alpha virt. eigenvalues -- 5.05370 5.05462 5.05701 5.05984 5.06091 Alpha virt. eigenvalues -- 5.06377 5.06493 5.06786 5.06894 5.07160 Alpha virt. eigenvalues -- 5.07288 5.07534 5.08035 5.08107 5.08353 Alpha virt. eigenvalues -- 5.08398 5.08575 5.08756 5.08888 5.09262 Alpha virt. eigenvalues -- 5.09503 5.09666 5.09866 5.10215 5.10396 Alpha virt. eigenvalues -- 5.10669 5.10964 5.11246 5.11292 5.11466 Alpha virt. eigenvalues -- 5.11638 5.11881 5.11951 5.12405 5.12491 Alpha virt. eigenvalues -- 5.12626 5.13096 5.13263 5.14415 5.15187 Alpha virt. eigenvalues -- 5.15768 5.15817 5.16105 5.16323 5.16528 Alpha virt. eigenvalues -- 5.16715 5.16969 5.17263 5.17566 5.17613 Alpha virt. eigenvalues -- 5.17826 5.18055 5.19013 5.19237 5.19247 Alpha virt. eigenvalues -- 5.19464 5.19692 5.19891 5.20172 5.20644 Alpha virt. eigenvalues -- 5.20765 5.21062 5.21178 5.21402 5.21832 Alpha virt. eigenvalues -- 5.21966 5.22106 5.22410 5.22609 5.22834 Alpha virt. eigenvalues -- 5.23074 5.23559 5.23785 5.24111 5.24486 Alpha virt. eigenvalues -- 5.24798 5.24889 5.25131 5.25611 5.26017 Alpha virt. eigenvalues -- 5.27084 5.27535 5.27900 5.29543 5.31588 Alpha virt. eigenvalues -- 5.32120 5.32471 5.32550 5.32719 5.33200 Alpha virt. eigenvalues -- 5.33330 5.33410 5.33765 5.33819 5.33990 Alpha virt. eigenvalues -- 5.34229 5.34559 5.34687 5.34771 5.34964 Alpha virt. eigenvalues -- 5.35157 5.35627 5.35814 5.36055 5.36173 Alpha virt. eigenvalues -- 5.36615 5.36888 5.37309 5.37362 5.37521 Alpha virt. eigenvalues -- 5.37628 5.37883 5.38024 5.38190 5.38304 Alpha virt. eigenvalues -- 5.38481 5.38716 5.38980 5.39498 5.41097 Alpha virt. eigenvalues -- 5.42575 5.43594 5.44031 5.44179 5.44316 Alpha virt. eigenvalues -- 5.44571 5.44656 5.44750 5.45584 5.45898 Alpha virt. eigenvalues -- 5.45995 5.46166 5.49990 5.50719 5.51000 Alpha virt. eigenvalues -- 5.51044 5.52668 5.57442 5.58046 5.58110 Alpha virt. eigenvalues -- 5.58618 5.58977 5.62894 5.65723 5.66090 Alpha virt. eigenvalues -- 5.66479 5.67871 5.68565 5.69694 5.71234 Alpha virt. eigenvalues -- 5.71903 5.72153 5.76001 5.78188 5.78712 Alpha virt. eigenvalues -- 5.79737 5.80324 5.83291 5.83952 5.84569 Alpha virt. eigenvalues -- 5.85633 5.85730 5.86211 5.86570 5.88808 Alpha virt. eigenvalues -- 5.89294 5.89407 5.89660 5.89861 5.90095 Alpha virt. eigenvalues -- 5.90266 5.90614 5.91247 5.91573 5.91948 Alpha virt. eigenvalues -- 5.92265 5.93023 5.93790 5.94132 5.94367 Alpha virt. eigenvalues -- 5.94453 5.94839 5.95312 5.95336 5.95660 Alpha virt. eigenvalues -- 5.95862 5.96458 5.96655 5.99627 6.04421 Alpha virt. eigenvalues -- 6.04692 6.06165 6.06506 6.06573 6.06852 Alpha virt. eigenvalues -- 6.07142 6.08596 6.09750 6.12993 6.16946 Alpha virt. eigenvalues -- 6.18825 6.21075 6.21294 6.21483 6.22947 Alpha virt. eigenvalues -- 6.23289 6.23399 6.23428 6.23687 6.24037 Alpha virt. eigenvalues -- 6.24248 6.24892 6.25367 6.25663 6.25886 Alpha virt. eigenvalues -- 6.26034 6.26415 6.27085 6.27285 6.27590 Alpha virt. eigenvalues -- 6.29377 6.30099 6.30288 6.30432 6.30929 Alpha virt. eigenvalues -- 6.31324 6.31485 6.31696 6.32186 6.32266 Alpha virt. eigenvalues -- 6.32549 6.33295 6.34601 6.34694 6.34858 Alpha virt. eigenvalues -- 6.35358 6.36183 6.36529 6.36843 6.36930 Alpha virt. eigenvalues -- 6.38216 6.38921 6.39500 6.39807 6.40442 Alpha virt. eigenvalues -- 6.40600 6.41564 6.42894 6.43202 6.43442 Alpha virt. eigenvalues -- 6.43906 6.44198 6.44645 6.44816 6.45350 Alpha virt. eigenvalues -- 6.45839 6.46106 6.47158 6.47738 6.48634 Alpha virt. eigenvalues -- 6.49824 6.50207 6.50902 6.51546 6.52734 Alpha virt. eigenvalues -- 6.52887 6.53236 6.53811 6.54417 6.54881 Alpha virt. eigenvalues -- 6.56265 6.56425 6.56845 6.57199 6.57572 Alpha virt. eigenvalues -- 6.58773 6.59345 6.59968 6.60351 6.61062 Alpha virt. eigenvalues -- 6.61161 6.61501 6.61733 6.61826 6.62311 Alpha virt. eigenvalues -- 6.63455 6.63928 6.64212 6.64317 6.64499 Alpha virt. eigenvalues -- 6.64887 6.65073 6.65434 6.65881 6.66032 Alpha virt. eigenvalues -- 6.66215 6.66367 6.66752 6.67054 6.67288 Alpha virt. eigenvalues -- 6.67755 6.68088 6.68351 6.68569 6.69078 Alpha virt. eigenvalues -- 6.69233 6.69539 6.69763 6.72363 6.73009 Alpha virt. eigenvalues -- 6.73563 6.74394 6.74416 6.75037 6.75183 Alpha virt. eigenvalues -- 6.76190 6.76916 6.78489 6.78956 6.79496 Alpha virt. eigenvalues -- 6.80133 6.80663 6.81378 6.81580 6.82387 Alpha virt. eigenvalues -- 6.82772 6.82915 6.83328 6.83709 6.84327 Alpha virt. eigenvalues -- 6.84910 6.85244 6.85804 6.85883 6.86669 Alpha virt. eigenvalues -- 6.87032 6.88477 6.89044 6.89909 6.91472 Alpha virt. eigenvalues -- 6.95354 6.96816 6.97276 6.97680 6.97952 Alpha virt. eigenvalues -- 6.98081 6.98358 6.98697 6.99303 6.99980 Alpha virt. eigenvalues -- 7.00672 7.01049 7.01623 7.01989 7.02105 Alpha virt. eigenvalues -- 7.02153 7.02415 7.03520 7.04505 7.04653 Alpha virt. eigenvalues -- 7.05208 7.05670 7.07003 7.07631 7.08899 Alpha virt. eigenvalues -- 7.09867 7.10472 7.10863 7.11420 7.11910 Alpha virt. eigenvalues -- 7.12040 7.12435 7.13136 7.13392 7.13877 Alpha virt. eigenvalues -- 7.14918 7.15792 7.16881 7.17921 7.18790 Alpha virt. eigenvalues -- 7.20003 7.20362 7.20594 7.21087 7.22290 Alpha virt. eigenvalues -- 7.26101 7.33002 7.47839 20.57430 20.77525 Alpha virt. eigenvalues -- 20.78120 20.80586 20.94481 20.96477 21.85251 Alpha virt. eigenvalues -- 21.86899 21.88541 21.88656 22.11628 22.13584 Alpha virt. eigenvalues -- 22.20399 22.23576 22.23905 22.24291 22.24377 Alpha virt. eigenvalues -- 22.25473 22.25700 22.25891 22.26015 22.30024 Alpha virt. eigenvalues -- 22.36385 22.42403 22.44022 22.44847 22.45428 Alpha virt. eigenvalues -- 22.46212 22.47051 22.47265 22.47573 22.75577 Alpha virt. eigenvalues -- 22.79908 22.80270 22.81126 22.82696 22.83395 Alpha virt. eigenvalues -- 22.83582 22.83709 22.84538 22.84754 22.85581 Alpha virt. eigenvalues -- 22.86290 23.21746 23.22797 23.23861 23.26065 Alpha virt. eigenvalues -- 43.49251 43.49762 43.52715 43.56598 43.56821 Alpha virt. eigenvalues -- 43.57472 43.58985 43.60705 43.62399 43.63517 Alpha virt. eigenvalues -- 43.64789 43.65067 43.66936 43.70807 43.72735 Alpha virt. eigenvalues -- 43.75364 43.76891 43.77507 43.79268 43.80884 Alpha virt. eigenvalues -- 43.81634 43.84786 43.88670 43.91391 43.94225 Alpha virt. eigenvalues -- 43.96220 43.98536 44.01490 44.03347 44.06141 Alpha virt. eigenvalues -- 44.08805 44.21763 44.33779 72.66931 72.74461 Alpha virt. eigenvalues -- 72.74674 72.75590 72.80824 72.81374 Condensed to atoms (all electrons): Mulliken charges: 1 1 Zr 1.765323 2 Zr 1.607439 3 Zr 1.552750 4 Zr 1.541458 5 Zr 1.553872 6 Zr 1.549961 7 O -0.820285 8 O -0.373047 9 O -0.422553 10 O -0.356489 11 O -0.831761 12 O -0.446651 13 O -0.848734 14 O -0.881766 15 O -0.442019 16 O -0.432025 17 O -0.359982 18 O -0.433702 19 O -0.360784 20 O -0.357074 21 O -0.817825 22 O -0.360732 23 O -0.829960 24 O -0.815084 25 O -0.362594 26 O -0.362377 27 O -0.359262 28 O -0.360144 29 O -0.359389 30 O -0.421255 31 O -0.362955 32 O -0.361658 33 O -0.833271 34 O -0.357841 35 O -0.436000 36 O -0.438818 37 C 0.072160 38 C -0.185341 39 C -0.170372 40 C -0.086770 41 C 0.233862 42 C 0.455986 43 C -0.109313 44 C -0.084355 45 C -0.084931 46 C -0.164859 47 C 0.052224 48 C -0.102321 49 C 0.485992 50 C -0.087517 51 C -0.174902 52 C 0.229725 53 C 0.225304 54 C -0.172804 55 C 0.043289 56 C 0.451069 57 C 0.228719 58 C 0.230344 59 C -0.167101 60 C 0.225158 61 C -0.108036 62 C -0.025153 63 C -0.158737 64 C -0.094840 65 C 0.231651 66 C -0.140885 67 C 0.503822 68 C -0.079468 69 C -0.085676 70 C -0.089639 71 C -0.090837 72 H 0.142436 73 H 0.106118 74 H 0.167840 75 H 0.361550 76 H 0.104328 77 H 0.105564 78 H 0.102817 79 H 0.154817 80 H 0.149459 81 H 0.386399 82 H 0.147256 83 H 0.362874 84 H 0.360095 85 H 0.152524 86 H 0.147356 87 H 0.156519 88 H 0.104879 89 H 0.105090 90 H 0.104119 91 H 0.103897 92 H 0.107639 93 H 0.108588 94 H 0.108055 95 H 0.106698 96 H 0.096040 97 H 0.095322 98 H 0.097376 99 H 0.097322 100 H 0.097096 101 H 0.097999 102 H 0.099374 103 O -0.344799 104 O -0.491365 105 O -0.319268 106 C 0.092432 107 C -0.355541 108 C -0.149761 109 C -0.244252 110 C 0.554955 111 C -0.252379 112 H 0.067071 113 H 0.119816 114 H 0.178582 115 H 0.113260 116 H 0.092983 117 H 0.095147 118 H 0.116692 119 H 0.121838 120 H 0.145587 121 H 0.111349 122 H 0.139993 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Zr 1.765323 2 Zr 1.607439 3 Zr 1.552750 4 Zr 1.541458 5 Zr 1.553872 6 Zr 1.549961 7 O -0.458735 8 O -0.373047 9 O -0.422553 10 O -0.356489 11 O -0.831761 12 O -0.446651 13 O -0.848734 14 O -0.495366 15 O -0.442019 16 O -0.432025 17 O -0.359982 18 O -0.433702 19 O -0.360784 20 O -0.357074 21 O -0.457730 22 O -0.360732 23 O -0.829960 24 O -0.452209 25 O -0.362594 26 O -0.362377 27 O -0.359262 28 O -0.360144 29 O -0.359389 30 O -0.421255 31 O -0.362955 32 O -0.361658 33 O -0.833271 34 O -0.357841 35 O -0.436000 36 O -0.438818 37 C 0.072160 38 C -0.017501 39 C -0.027936 40 C 0.021818 41 C 0.329902 42 C 0.455986 43 C -0.004985 44 C 0.021762 45 C 0.020633 46 C -0.010042 47 C 0.052224 48 C 0.000496 49 C 0.485992 50 C 0.020122 51 C -0.025443 52 C 0.329098 53 C 0.322400 54 C -0.025548 55 C 0.043289 56 C 0.451069 57 C 0.326718 58 C 0.327666 59 C -0.014577 60 C 0.322534 61 C -0.003157 62 C -0.025153 63 C -0.011381 64 C 0.010250 65 C 0.326972 66 C 0.015634 67 C 0.503822 68 C 0.028587 69 C 0.021022 70 C 0.014480 71 C 0.013060 103 O -0.344799 104 O -0.491365 105 O -0.319268 106 C 0.159503 107 C 0.056117 108 C 0.038370 109 C -0.005722 110 C 0.554955 111 C 0.144549 Electronic spatial extent (au): = 57509.8405 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7987 Y= 6.3879 Z= 1.8839 Tot= 6.7076 Quadrupole moment (field-independent basis, Debye-Ang): XX= -497.3605 YY= -518.1400 ZZ= -525.4682 XY= 0.1374 XZ= 1.7450 YZ= -2.2388 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.2958 YY= -4.4838 ZZ= -11.8120 XY= 0.1374 XZ= 1.7450 YZ= -2.2388 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.9133 YYY= -160.1379 ZZZ= 38.6362 XYY= -7.4851 XXY= 7.6251 XXZ= 29.2595 XZZ= 1.9973 YZZ= -38.0319 YYZ= -145.0090 XYZ= 7.4840 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -30604.5268 YYYY= -22828.5824 ZZZZ= -21082.7074 XXXY= -18.9638 XXXZ= -95.2317 YYYX= 37.8978 YYYZ= -24.9786 ZZZX= 101.6100 ZZZY= 334.5926 XXYY= -8849.6346 XXZZ= -8444.1173 YYZZ= -7446.5188 XXYZ= -1.3257 YYXZ= 12.2767 ZZXY= 8.6042 N-N= 1.906709762987D+04 E-N=-4.826296395642D+04 KE= 4.142783383112D+03 Leave Link 601 at Mon May 16 09:17:49 2022, MaxMem= 4026531840 cpu: 12.4 elap: 2.0 (Enter /opt/cesga/2020/software/Core/g16/c1/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-C202-6\SP\RPBEPBE\Gen\C41H42O33Zr6\USCCQTLE\16-May-2022\0\\#p pbepbe/gen empiricaldispersion=gd2 integral=grid=ultrafine pseudo=rea d scf=(intrep,xqc,maxconventionalcycles=150)\\Title Card Required\\0,1 \Zr,0,-0.022574,1.343261,-1.261148\Zr,0,-0.185053,-3.344849,0.383757\Z r,0,-0.220223,-1.82012,-2.811941\Zr,0,-2.613054,-0.879623,-0.36669\Zr, 0,2.382966,-1.083829,-0.504283\Zr,0,-0.008056,-0.13847,1.928224\O,0,-1 .531418,-0.06925,-2.199796\O,0,-0.02929,1.742848,-3.48354\O,0,-3.59717 2,1.040131,-0.922631\O,0,-0.141652,-0.304054,-4.473311\O,0,0.916897,-0 .397139,-1.823354\O,0,-1.935163,2.472998,-1.489654\O,0,-1.084821,0.387 49,0.218801\O,0,1.384458,0.7272,0.368363\O,0,1.945783,2.258875,-1.7466 79\O,0,3.501338,0.696005,-1.235439\O,0,1.707293,-2.187564,-3.896438\O, 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I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 1 days 1 hours 31 minutes 31.1 seconds. Elapsed time: 0 days 0 hours 51 minutes 26.5 seconds. File lengths (MBytes): RWF= 3979 Int= 0 D2E= 0 Chk= 446 Scr= 1 Normal termination of Gaussian 16 at Mon May 16 09:17:50 2022.