Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385702/Gau-159487.inp" -scrdir="/scratch/webmo-1704971/385702/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 159488. 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 10-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------- #N B3LYP/6-311+G(2d,p) SP ------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; ------- N32Ca16 ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0. N 0. 0. 1.20107 Ca 0. 0. -2.39167 Ca 1.78733 1.78733 0.60054 N 1.78733 1.78733 -1.79114 N 1.78733 1.78733 2.99221 N 1.78733 1.78733 4.19328 Ca 3.57465 0. -2.39167 Ca 5.36198 1.78733 0.60054 N 3.57465 0. 0. N 3.57465 0. 1.20107 N 5.36198 1.78733 -1.79114 N 5.36198 1.78733 2.99221 N 5.36198 1.78733 4.19328 Ca 0. 3.57465 -2.39167 Ca 1.78733 5.36198 0.60054 N 0. 3.57465 0. N 0. 3.57465 1.20107 N 1.78733 5.36198 -1.79114 N 1.78733 5.36198 2.99221 N 1.78733 5.36198 4.19328 Ca 3.57465 3.57465 -2.39167 Ca 5.36198 5.36198 0.60054 N 3.57465 3.57465 0. N 3.57465 3.57465 1.20107 N 5.36198 5.36198 -1.79114 N 5.36198 5.36198 2.99221 N 5.36198 5.36198 4.19328 Ca 0. 0. 3.59275 Ca 1.78733 1.78733 6.58496 N 0. 0. 5.98442 N 0. 0. 7.18549 N 1.78733 1.78733 8.97663 Ca 3.57465 0. 3.59275 Ca 5.36198 1.78733 6.58496 N 3.57465 0. 5.98442 N 3.57465 0. 7.18549 N 5.36198 1.78733 8.97663 Ca 0. 3.57465 3.59275 Ca 1.78733 5.36198 6.58496 N 0. 3.57465 5.98442 N 0. 3.57465 7.18549 N 1.78733 5.36198 8.97663 Ca 3.57465 3.57465 3.59275 Ca 5.36198 5.36198 6.58496 N 3.57465 3.57465 5.98442 N 3.57465 3.57465 7.18549 N 5.36198 5.36198 8.97663 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.201074 3 20 0 0.000000 0.000000 -2.391673 4 20 0 1.787325 1.787325 0.600537 5 7 0 1.787325 1.787325 -1.791136 6 7 0 1.787325 1.787325 2.992210 7 7 0 1.787325 1.787325 4.193284 8 20 0 3.574650 0.000000 -2.391673 9 20 0 5.361975 1.787325 0.600537 10 7 0 3.574650 0.000000 0.000000 11 7 0 3.574650 0.000000 1.201074 12 7 0 5.361975 1.787325 -1.791136 13 7 0 5.361975 1.787325 2.992210 14 7 0 5.361975 1.787325 4.193284 15 20 0 0.000000 3.574650 -2.391673 16 20 0 1.787325 5.361975 0.600537 17 7 0 0.000000 3.574650 0.000000 18 7 0 0.000000 3.574650 1.201074 19 7 0 1.787325 5.361975 -1.791136 20 7 0 1.787325 5.361975 2.992210 21 7 0 1.787325 5.361975 4.193284 22 20 0 3.574650 3.574650 -2.391673 23 20 0 5.361975 5.361975 0.600537 24 7 0 3.574650 3.574650 0.000000 25 7 0 3.574650 3.574650 1.201074 26 7 0 5.361975 5.361975 -1.791136 27 7 0 5.361975 5.361975 2.992210 28 7 0 5.361975 5.361975 4.193284 29 20 0 0.000000 0.000000 3.592747 30 20 0 1.787325 1.787325 6.584957 31 7 0 0.000000 0.000000 5.984420 32 7 0 0.000000 0.000000 7.185494 33 7 0 1.787325 1.787325 8.976630 34 20 0 3.574650 0.000000 3.592747 35 20 0 5.361975 1.787325 6.584957 36 7 0 3.574650 0.000000 5.984420 37 7 0 3.574650 0.000000 7.185494 38 7 0 5.361975 1.787325 8.976630 39 20 0 0.000000 3.574650 3.592747 40 20 0 1.787325 5.361975 6.584957 41 7 0 0.000000 3.574650 5.984420 42 7 0 0.000000 3.574650 7.185494 43 7 0 1.787325 5.361975 8.976630 44 20 0 3.574650 3.574650 3.592747 45 20 0 5.361975 5.361975 6.584957 46 7 0 3.574650 3.574650 5.984420 47 7 0 3.574650 3.574650 7.185494 48 7 0 5.361975 5.361975 8.976630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.201074 0.000000 3 Ca 2.391673 3.592747 0.000000 4 Ca 2.598020 2.598020 3.916935 0.000000 5 N 3.097940 3.916935 2.598020 2.391673 0.000000 6 N 3.916935 3.097940 5.947710 2.391673 4.783346 7 N 4.896192 3.916935 7.053419 3.592747 5.984420 8 Ca 4.300956 5.068131 3.574650 3.916935 2.598020 9 Ca 5.683832 5.683832 6.395203 3.574650 4.300956 10 N 3.574650 3.771035 4.300956 2.598020 3.097940 11 N 3.771035 3.574650 5.068131 2.598020 3.916935 12 N 5.929037 6.395203 5.683832 4.300956 3.574650 13 N 6.395203 5.929037 7.805863 4.300956 5.971476 14 N 7.037680 6.395203 8.677959 5.068131 6.970754 15 Ca 4.300956 5.068131 3.574650 3.916935 2.598020 16 Ca 5.683832 5.683832 6.395203 3.574650 4.300956 17 N 3.574650 3.771035 4.300956 2.598020 3.097940 18 N 3.771035 3.574650 5.068131 2.598020 3.916935 19 N 5.929037 6.395203 5.683832 4.300956 3.574650 20 N 6.395203 5.929037 7.805863 4.300956 5.971476 21 N 7.037680 6.395203 8.677959 5.068131 6.970754 22 Ca 5.592526 6.201941 5.055319 3.916935 2.598020 23 Ca 7.606720 7.606720 8.151986 5.055319 5.592526 24 N 5.055319 5.196039 5.592526 2.598020 3.097940 25 N 5.196039 5.055319 6.201941 2.598020 3.916935 26 N 7.791644 8.151986 7.606720 5.592526 5.055319 27 N 8.151986 7.791644 9.299879 5.592526 6.959644 28 N 8.665171 8.151986 10.043068 6.201941 7.833871 29 Ca 3.592747 2.391673 5.984420 3.916935 5.947710 30 Ca 7.053419 5.947710 9.325714 5.984420 8.376093 31 N 5.984420 4.783346 8.376093 5.947710 8.176083 32 N 7.185494 5.984420 9.577167 7.053419 9.325714 33 N 9.325714 8.176083 11.645917 8.376093 10.767766 34 Ca 5.068131 4.300956 6.970754 3.916935 5.947710 35 Ca 8.677959 7.805863 10.607789 6.970754 9.106978 36 N 6.970754 5.971476 9.106978 5.947710 8.176083 37 N 8.025550 6.970754 10.222536 7.053419 9.325714 38 N 10.607789 9.612730 12.695811 9.106978 11.345612 39 Ca 5.068131 4.300956 6.970754 3.916935 5.947710 40 Ca 8.677959 7.805863 10.607789 6.970754 9.106978 41 N 6.970754 5.971476 9.106978 5.947710 8.176083 42 N 8.025550 6.970754 10.222536 7.053419 9.325714 43 N 10.607789 9.612730 12.695811 9.106978 11.345612 44 Ca 6.201941 5.592526 7.833871 3.916935 5.947710 45 Ca 10.043068 9.299879 11.750806 7.833871 9.783413 46 N 7.833871 6.959644 9.783413 5.947710 8.176083 47 N 8.785646 7.833871 10.829514 7.053419 9.325714 48 N 11.750806 10.860977 13.665280 9.783413 11.895421 6 7 8 9 10 6 N 0.000000 7 N 1.201074 0.000000 8 Ca 5.947710 7.053419 0.000000 9 Ca 4.300956 5.068131 3.916935 0.000000 10 N 3.916935 4.896192 2.391673 2.598020 0.000000 11 N 3.097940 3.916935 3.592747 2.598020 1.201074 12 N 5.971476 6.970754 2.598020 2.391673 3.097940 13 N 3.574650 3.771035 5.947710 2.391673 3.916935 14 N 3.771035 3.574650 7.053419 3.592747 4.896192 15 Ca 5.947710 7.053419 5.055319 6.395203 5.592526 16 Ca 4.300956 5.068131 6.395203 5.055319 5.683832 17 N 3.916935 4.896192 5.592526 5.683832 5.055319 18 N 3.097940 3.916935 6.201941 5.683832 5.196039 19 N 5.971476 6.970754 5.683832 5.592526 5.929037 20 N 3.574650 3.771035 7.805863 5.592526 6.395203 21 N 3.771035 3.574650 8.677959 6.201941 7.037680 22 Ca 5.947710 7.053419 3.574650 3.916935 4.300956 23 Ca 5.592526 6.201941 6.395203 3.574650 5.683832 24 N 3.916935 4.896192 4.300956 2.598020 3.574650 25 N 3.097940 3.916935 5.068131 2.598020 3.771035 26 N 6.959644 7.833871 5.683832 4.300956 5.929037 27 N 5.055319 5.196039 7.805863 4.300956 6.395203 28 N 5.196039 5.055319 8.677959 5.068131 7.037680 29 Ca 2.598020 2.598020 6.970754 6.395203 5.068131 30 Ca 3.592747 2.391673 9.325714 6.970754 7.053419 31 N 3.916935 3.097940 9.106978 7.805863 6.970754 32 N 4.896192 3.916935 10.222536 8.677959 8.025550 33 N 5.984420 4.783346 11.645917 9.106978 9.325714 34 Ca 2.598020 2.598020 5.984420 3.916935 3.592747 35 Ca 5.068131 4.300956 9.325714 5.984420 7.053419 36 N 3.916935 3.097940 8.376093 5.947710 5.984420 37 N 4.896192 3.916935 9.577167 7.053419 7.185494 38 N 6.970754 5.971476 11.645917 8.376093 9.325714 39 Ca 2.598020 2.598020 7.833871 6.395203 6.201941 40 Ca 5.068131 4.300956 10.607789 7.833871 8.677959 41 N 3.916935 3.097940 9.783413 7.805863 7.833871 42 N 4.896192 3.916935 10.829514 8.677959 8.785646 43 N 6.970754 5.971476 12.695811 9.783413 10.607789 44 Ca 2.598020 2.598020 6.970754 3.916935 5.068131 45 Ca 6.201941 5.592526 10.607789 6.970754 8.677959 46 N 3.916935 3.097940 9.106978 5.947710 6.970754 47 N 4.896192 3.916935 10.222536 7.053419 8.025550 48 N 7.833871 6.959644 12.695811 9.106978 10.607789 11 12 13 14 15 11 N 0.000000 12 N 3.916935 0.000000 13 N 3.097940 4.783346 0.000000 14 N 3.916935 5.984420 1.201074 0.000000 15 Ca 6.201941 5.683832 7.805863 8.677959 0.000000 16 Ca 5.683832 5.592526 5.592526 6.201941 3.916935 17 N 5.196039 5.929037 6.395203 7.037680 2.391673 18 N 5.055319 6.395203 5.929037 6.395203 3.592747 19 N 6.395203 5.055319 6.959644 7.833871 2.598020 20 N 5.929037 6.959644 5.055319 5.196039 5.947710 21 N 6.395203 7.833871 5.196039 5.055319 7.053419 22 Ca 5.068131 2.598020 5.947710 7.053419 3.574650 23 Ca 5.683832 4.300956 4.300956 5.068131 6.395203 24 N 3.771035 3.097940 3.916935 4.896192 4.300956 25 N 3.574650 3.916935 3.097940 3.916935 5.068131 26 N 6.395203 3.574650 5.971476 6.970754 5.683832 27 N 5.929037 5.971476 3.574650 3.771035 7.805863 28 N 6.395203 6.970754 3.771035 3.574650 8.677959 29 Ca 4.300956 7.805863 5.683832 5.683832 6.970754 30 Ca 5.947710 9.106978 5.068131 4.300956 9.325714 31 N 5.971476 9.612730 6.395203 5.929037 9.106978 32 N 6.970754 10.607789 7.037680 6.395203 10.222536 33 N 8.176083 11.345612 6.970754 5.971476 11.645917 34 Ca 2.391673 5.947710 2.598020 2.598020 7.833871 35 Ca 5.947710 8.376093 3.592747 2.391673 10.607789 36 N 4.783346 8.176083 3.916935 3.097940 9.783413 37 N 5.984420 9.325714 4.896192 3.916935 10.829514 38 N 8.176083 10.767766 5.984420 4.783346 12.695811 39 Ca 5.592526 7.805863 5.683832 5.683832 5.984420 40 Ca 7.805863 9.783413 6.201941 5.592526 9.325714 41 N 6.959644 9.612730 6.395203 5.929037 8.376093 42 N 7.833871 10.607789 7.037680 6.395203 9.577167 43 N 9.612730 11.895421 7.833871 6.959644 11.645917 44 Ca 4.300956 5.947710 2.598020 2.598020 6.970754 45 Ca 7.805863 9.106978 5.068131 4.300956 10.607789 46 N 5.971476 8.176083 3.916935 3.097940 9.106978 47 N 6.970754 9.325714 4.896192 3.916935 10.222536 48 N 9.612730 11.345612 6.970754 5.971476 12.695811 16 17 18 19 20 16 Ca 0.000000 17 N 2.598020 0.000000 18 N 2.598020 1.201074 0.000000 19 N 2.391673 3.097940 3.916935 0.000000 20 N 2.391673 3.916935 3.097940 4.783346 0.000000 21 N 3.592747 4.896192 3.916935 5.984420 1.201074 22 Ca 3.916935 4.300956 5.068131 2.598020 5.947710 23 Ca 3.574650 5.683832 5.683832 4.300956 4.300956 24 N 2.598020 3.574650 3.771035 3.097940 3.916935 25 N 2.598020 3.771035 3.574650 3.916935 3.097940 26 N 4.300956 5.929037 6.395203 3.574650 5.971476 27 N 4.300956 6.395203 5.929037 5.971476 3.574650 28 N 5.068131 7.037680 6.395203 6.970754 3.771035 29 Ca 6.395203 5.068131 4.300956 7.805863 5.683832 30 Ca 6.970754 7.053419 5.947710 9.106978 5.068131 31 N 7.805863 6.970754 5.971476 9.612730 6.395203 32 N 8.677959 8.025550 6.970754 10.607789 7.037680 33 N 9.106978 9.325714 8.176083 11.345612 6.970754 34 Ca 6.395203 6.201941 5.592526 7.805863 5.683832 35 Ca 7.833871 8.677959 7.805863 9.783413 6.201941 36 N 7.805863 7.833871 6.959644 9.612730 6.395203 37 N 8.677959 8.785646 7.833871 10.607789 7.037680 38 N 9.783413 10.607789 9.612730 11.895421 7.833871 39 Ca 3.916935 3.592747 2.391673 5.947710 2.598020 40 Ca 5.984420 7.053419 5.947710 8.376093 3.592747 41 N 5.947710 5.984420 4.783346 8.176083 3.916935 42 N 7.053419 7.185494 5.984420 9.325714 4.896192 43 N 8.376093 9.325714 8.176083 10.767766 5.984420 44 Ca 3.916935 5.068131 4.300956 5.947710 2.598020 45 Ca 6.970754 8.677959 7.805863 9.106978 5.068131 46 N 5.947710 6.970754 5.971476 8.176083 3.916935 47 N 7.053419 8.025550 6.970754 9.325714 4.896192 48 N 9.106978 10.607789 9.612730 11.345612 6.970754 21 22 23 24 25 21 N 0.000000 22 Ca 7.053419 0.000000 23 Ca 5.068131 3.916935 0.000000 24 N 4.896192 2.391673 2.598020 0.000000 25 N 3.916935 3.592747 2.598020 1.201074 0.000000 26 N 6.970754 2.598020 2.391673 3.097940 3.916935 27 N 3.771035 5.947710 2.391673 3.916935 3.097940 28 N 3.574650 7.053419 3.592747 4.896192 3.916935 29 Ca 5.683832 7.833871 8.151986 6.201941 5.592526 30 Ca 4.300956 9.325714 7.833871 7.053419 5.947710 31 N 5.929037 9.783413 9.299879 7.833871 6.959644 32 N 6.395203 10.829514 10.043068 8.785646 7.833871 33 N 5.971476 11.645917 9.783413 9.325714 8.176083 34 Ca 5.683832 6.970754 6.395203 5.068131 4.300956 35 Ca 5.592526 9.325714 6.970754 7.053419 5.947710 36 N 5.929037 9.106978 7.805863 6.970754 5.971476 37 N 6.395203 10.222536 8.677959 8.025550 6.970754 38 N 6.959644 11.645917 9.106978 9.325714 8.176083 39 Ca 2.598020 6.970754 6.395203 5.068131 4.300956 40 Ca 2.391673 9.325714 6.970754 7.053419 5.947710 41 N 3.097940 9.106978 7.805863 6.970754 5.971476 42 N 3.916935 10.222536 8.677959 8.025550 6.970754 43 N 4.783346 11.645917 9.106978 9.325714 8.176083 44 Ca 2.598020 5.984420 3.916935 3.592747 2.391673 45 Ca 4.300956 9.325714 5.984420 7.053419 5.947710 46 N 3.097940 8.376093 5.947710 5.984420 4.783346 47 N 3.916935 9.577167 7.053419 7.185494 5.984420 48 N 5.971476 11.645917 8.376093 9.325714 8.176083 26 27 28 29 30 26 N 0.000000 27 N 4.783346 0.000000 28 N 5.984420 1.201074 0.000000 29 Ca 9.299879 7.606720 7.606720 0.000000 30 Ca 9.783413 6.201941 5.592526 3.916935 0.000000 31 N 10.860977 8.151986 7.791644 2.391673 2.598020 32 N 11.750806 8.665171 8.151986 3.592747 2.598020 33 N 11.895421 7.833871 6.959644 5.947710 2.391673 34 Ca 7.805863 5.683832 5.683832 3.574650 3.916935 35 Ca 9.106978 5.068131 4.300956 6.395203 3.574650 36 N 9.612730 6.395203 5.929037 4.300956 2.598020 37 N 10.607789 7.037680 6.395203 5.068131 2.598020 38 N 11.345612 6.970754 5.971476 7.805863 4.300956 39 Ca 7.805863 5.683832 5.683832 3.574650 3.916935 40 Ca 9.106978 5.068131 4.300956 6.395203 3.574650 41 N 9.612730 6.395203 5.929037 4.300956 2.598020 42 N 10.607789 7.037680 6.395203 5.068131 2.598020 43 N 11.345612 6.970754 5.971476 7.805863 4.300956 44 Ca 5.947710 2.598020 2.598020 5.055319 3.916935 45 Ca 8.376093 3.592747 2.391673 8.151986 5.055319 46 N 8.176083 3.916935 3.097940 5.592526 2.598020 47 N 9.325714 4.896192 3.916935 6.201941 2.598020 48 N 10.767766 5.984420 4.783346 9.299879 5.592526 31 32 33 34 35 31 N 0.000000 32 N 1.201074 0.000000 33 N 3.916935 3.097940 0.000000 34 Ca 4.300956 5.068131 5.947710 0.000000 35 Ca 5.683832 5.683832 4.300956 3.916935 0.000000 36 N 3.574650 3.771035 3.916935 2.391673 2.598020 37 N 3.771035 3.574650 3.097940 3.592747 2.598020 38 N 6.395203 5.929037 3.574650 5.947710 2.391673 39 Ca 4.300956 5.068131 5.947710 5.055319 6.395203 40 Ca 5.683832 5.683832 4.300956 6.395203 5.055319 41 N 3.574650 3.771035 3.916935 5.592526 5.683832 42 N 3.771035 3.574650 3.097940 6.201941 5.683832 43 N 6.395203 5.929037 3.574650 7.805863 5.592526 44 Ca 5.592526 6.201941 5.947710 3.574650 3.916935 45 Ca 7.606720 7.606720 5.592526 6.395203 3.574650 46 N 5.055319 5.196039 3.916935 4.300956 2.598020 47 N 5.196039 5.055319 3.097940 5.068131 2.598020 48 N 8.151986 7.791644 5.055319 7.805863 4.300956 36 37 38 39 40 36 N 0.000000 37 N 1.201074 0.000000 38 N 3.916935 3.097940 0.000000 39 Ca 5.592526 6.201941 7.805863 0.000000 40 Ca 5.683832 5.683832 5.592526 3.916935 0.000000 41 N 5.055319 5.196039 6.395203 2.391673 2.598020 42 N 5.196039 5.055319 5.929037 3.592747 2.598020 43 N 6.395203 5.929037 5.055319 5.947710 2.391673 44 Ca 4.300956 5.068131 5.947710 3.574650 3.916935 45 Ca 5.683832 5.683832 4.300956 6.395203 3.574650 46 N 3.574650 3.771035 3.916935 4.300956 2.598020 47 N 3.771035 3.574650 3.097940 5.068131 2.598020 48 N 6.395203 5.929037 3.574650 7.805863 4.300956 41 42 43 44 45 41 N 0.000000 42 N 1.201074 0.000000 43 N 3.916935 3.097940 0.000000 44 Ca 4.300956 5.068131 5.947710 0.000000 45 Ca 5.683832 5.683832 4.300956 3.916935 0.000000 46 N 3.574650 3.771035 3.916935 2.391673 2.598020 47 N 3.771035 3.574650 3.097940 3.592747 2.598020 48 N 6.395203 5.929037 3.574650 5.947710 2.391673 46 47 48 46 N 0.000000 47 N 1.201074 0.000000 48 N 3.916935 3.097940 0.000000 Stoichiometry Ca16N32 Framework group CS[SG(Ca8N16),X(Ca8N16)] Deg. of freedom 81 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.791489 -2.712685 -0.000000 2 7 0 -3.791489 -1.511611 -0.000000 3 20 0 -3.791489 -5.104358 -0.000000 4 20 0 -1.263830 -2.112148 -0.000000 5 7 0 -1.263830 -4.503821 -0.000000 6 7 0 -1.263830 0.279525 0.000000 7 7 0 -1.263830 1.480599 0.000000 8 20 0 -1.263830 -5.104358 2.527659 9 20 0 1.263830 -2.112148 2.527659 10 7 0 -1.263830 -2.712685 2.527659 11 7 0 -1.263830 -1.511611 2.527659 12 7 0 1.263830 -4.503821 2.527659 13 7 0 1.263830 0.279525 2.527659 14 7 0 1.263830 1.480599 2.527659 15 20 0 -1.263830 -5.104358 -2.527659 16 20 0 1.263830 -2.112148 -2.527659 17 7 0 -1.263830 -2.712685 -2.527659 18 7 0 -1.263830 -1.511611 -2.527659 19 7 0 1.263830 -4.503821 -2.527659 20 7 0 1.263830 0.279525 -2.527659 21 7 0 1.263830 1.480599 -2.527659 22 20 0 1.263830 -5.104358 -0.000000 23 20 0 3.791489 -2.112148 -0.000000 24 7 0 1.263830 -2.712685 -0.000000 25 7 0 1.263830 -1.511611 -0.000000 26 7 0 3.791489 -4.503821 -0.000000 27 7 0 3.791489 0.279525 0.000000 28 7 0 3.791489 1.480599 0.000000 29 20 0 -3.791489 0.880062 0.000000 30 20 0 -1.263830 3.872272 0.000000 31 7 0 -3.791489 3.271735 0.000000 32 7 0 -3.791489 4.472809 0.000000 33 7 0 -1.263830 6.263945 0.000000 34 20 0 -1.263830 0.880062 2.527659 35 20 0 1.263830 3.872272 2.527659 36 7 0 -1.263830 3.271735 2.527659 37 7 0 -1.263830 4.472809 2.527659 38 7 0 1.263830 6.263945 2.527659 39 20 0 -1.263830 0.880062 -2.527659 40 20 0 1.263830 3.872272 -2.527659 41 7 0 -1.263830 3.271735 -2.527659 42 7 0 -1.263830 4.472809 -2.527659 43 7 0 1.263830 6.263945 -2.527659 44 20 0 1.263830 0.880062 0.000000 45 20 0 3.791489 3.872272 0.000000 46 7 0 1.263830 3.271735 0.000000 47 7 0 1.263830 4.472809 0.000000 48 7 0 3.791489 6.263945 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0594253 0.0301273 0.0275695 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1068 symmetry adapted cartesian basis functions of A' symmetry. There are 676 symmetry adapted cartesian basis functions of A" symmetry. There are 984 symmetry adapted basis functions of A' symmetry. There are 648 symmetry adapted basis functions of A" symmetry. 1632 basis functions, 2640 primitive gaussians, 1744 cartesian basis functions 272 alpha electrons 272 beta electrons nuclear repulsion energy 15151.6639081471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 36 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 1632 RedAO= T EigKep= 1.13D-06 NBF= 984 648 NBsUse= 1620 1.00D-06 EigRej= 8.08D-07 NBFU= 974 646 ExpMin= 7.10D-03 ExpMax= 2.03D+05 ExpMxC= 6.92D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Initial guess 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') Virtual (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 3 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 18 forward-backward iterations EnCoef did 7 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 11 forward-backward iterations EnCoef did 8 forward-backward iterations EnCoef did 15 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 10 forward-backward iterations Restarting incremental Fock formation. EnCoef did 100 forward-backward iterations EnCoef did 12 forward-backward iterations EnCoef did 8 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 8 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 26 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 13 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 16 forward-backward iterations EnCoef did 10 forward-backward iterations EnCoef did 6 forward-backward iterations EnCoef did 6 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 100 forward-backward iterations Restarting incremental Fock formation. EnCoef did 3 forward-backward iterations EnCoef did 1 forward-backward iterations Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -12593.8267872 A.U. after 103 cycles NFock=103 Conv=0.20D-08 -V/T= 2.0019 ********************************************************************** 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") 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') 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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') 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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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -145.36348-145.35368-145.34449-145.34413-145.34413 Alpha occ. eigenvalues -- -145.33787-145.33723-145.33722-145.31862-145.31862 Alpha occ. eigenvalues -- -145.31512-145.31512-145.30581-145.29549-145.28145 Alpha occ. eigenvalues -- -145.25999 -15.40903 -15.40243 -15.39135 -15.38987 Alpha occ. eigenvalues -- -15.38987 -15.38431 -15.38420 -15.38419 -15.36525 Alpha occ. eigenvalues -- -15.36525 -15.36137 -15.36137 -15.35231 -15.34350 Alpha occ. eigenvalues -- -15.32887 -15.30887 -14.42378 -14.42182 -14.40871 Alpha occ. eigenvalues -- -14.40319 -14.40318 -14.40094 -14.40094 -14.40027 Alpha occ. eigenvalues -- -14.40026 -14.40004 -14.39662 -14.39662 -14.39268 Alpha occ. eigenvalues -- -14.39081 -14.38941 -14.38536 -14.38535 -14.38448 Alpha occ. eigenvalues -- -14.38440 -14.38440 -14.38368 -14.38261 -14.36945 Alpha occ. eigenvalues -- -14.36265 -14.29936 -14.28881 -14.28881 -14.28635 Alpha occ. eigenvalues -- -14.27249 -14.25046 -14.25046 -14.24629 -12.54660 Alpha occ. eigenvalues -- -12.54534 -12.54362 -12.53908 -12.53800 -12.53736 Alpha occ. eigenvalues -- -12.52908 -12.52738 -12.52712 -12.52711 -12.52629 Alpha occ. eigenvalues -- -12.52629 -12.52563 -12.52463 -12.52463 -12.52178 Alpha occ. eigenvalues -- -12.52071 -12.52038 -12.52038 -12.52020 -12.52020 Alpha occ. eigenvalues -- -12.51995 -12.51995 -12.51861 -12.50226 -12.50226 Alpha occ. eigenvalues -- -12.50205 -12.50205 -12.49957 -12.49957 -12.49837 Alpha occ. eigenvalues -- -12.49837 -12.49826 -12.49826 -12.49569 -12.49569 Alpha occ. eigenvalues -- -12.48894 -12.48889 -12.48726 -12.48014 -12.48003 Alpha occ. eigenvalues -- -12.47798 -12.46560 -12.46559 -12.46325 -12.44540 Alpha occ. eigenvalues -- -12.44433 -12.44426 -1.79618 -1.78729 -1.77920 Alpha occ. eigenvalues -- -1.77808 -1.77807 -1.77258 -1.76839 -1.76838 Alpha occ. eigenvalues -- -1.75423 -1.75421 -1.75075 -1.75073 -1.74343 Alpha occ. eigenvalues -- -1.73539 -1.72177 -1.69514 -1.09501 -1.09210 Alpha occ. eigenvalues -- -1.08769 -1.08123 -1.08049 -1.07981 -1.07797 Alpha occ. eigenvalues -- -1.07642 -1.07585 -1.07365 -1.07165 -1.07101 Alpha occ. eigenvalues -- -1.07019 -1.06711 -1.06651 -1.06594 -1.06278 Alpha occ. eigenvalues -- -1.06185 -1.06085 -1.05926 -1.05733 -1.05462 Alpha occ. eigenvalues -- -1.05250 -1.05214 -1.05048 -1.04994 -1.04924 Alpha occ. eigenvalues -- -1.04875 -1.04726 -1.04594 -1.04574 -1.04396 Alpha occ. eigenvalues -- -1.04322 -1.04320 -1.04249 -1.04026 -1.03667 Alpha occ. eigenvalues -- -1.03614 -1.03440 -1.03153 -1.03110 -1.03043 Alpha occ. eigenvalues -- -1.02921 -1.02620 -1.02521 -1.02450 -1.02235 Alpha occ. eigenvalues -- -1.02010 -1.01935 -1.01353 -1.01235 -1.01097 Alpha occ. eigenvalues -- -1.01063 -1.00777 -1.00005 -1.00002 -0.99459 Alpha occ. eigenvalues -- -0.98129 -0.97100 -0.97023 -0.62786 -0.61536 Alpha occ. eigenvalues -- -0.61395 -0.60996 -0.60864 -0.60736 -0.60617 Alpha occ. eigenvalues -- -0.60545 -0.60435 -0.60374 -0.60103 -0.59960 Alpha occ. eigenvalues -- -0.59744 -0.59536 -0.59456 -0.59107 -0.58575 Alpha occ. eigenvalues -- -0.58266 -0.58056 -0.57400 -0.47714 -0.47613 Alpha occ. eigenvalues -- -0.46959 -0.46696 -0.46655 -0.46417 -0.46265 Alpha occ. eigenvalues -- -0.45682 -0.45621 -0.45499 -0.45217 -0.45188 Alpha occ. eigenvalues -- -0.44867 -0.44733 -0.44708 -0.44655 -0.44532 Alpha occ. eigenvalues -- -0.44431 -0.44383 -0.44332 -0.44027 -0.43943 Alpha occ. eigenvalues -- -0.43898 -0.43786 -0.43697 -0.43669 -0.43389 Alpha occ. eigenvalues -- -0.43294 -0.43211 -0.43035 -0.43021 -0.42430 Alpha occ. eigenvalues -- -0.42417 -0.41810 -0.41629 -0.40790 -0.22816 Alpha occ. eigenvalues -- -0.22626 -0.21401 -0.20831 -0.20739 -0.19304 Alpha occ. eigenvalues -- -0.19169 -0.19108 -0.19062 -0.18592 -0.18233 Alpha occ. eigenvalues -- -0.18024 -0.18016 -0.17909 -0.17479 -0.17367 Alpha occ. eigenvalues -- -0.17259 -0.16745 -0.16652 -0.16416 -0.16320 Alpha occ. eigenvalues -- -0.15705 -0.15702 -0.15289 -0.15028 -0.14749 Alpha occ. eigenvalues -- -0.14722 -0.14468 Alpha virt. eigenvalues -- -0.12157 -0.11904 -0.11829 -0.11458 -0.11353 Alpha virt. eigenvalues -- -0.10758 -0.10717 -0.10208 -0.10189 -0.10026 Alpha virt. eigenvalues -- -0.09838 -0.09646 -0.09642 -0.09119 -0.09072 Alpha virt. eigenvalues -- -0.08971 -0.08858 -0.08603 -0.08341 -0.07535 Alpha virt. eigenvalues -- -0.07431 -0.07227 -0.07158 -0.07000 -0.06759 Alpha virt. eigenvalues -- -0.06667 -0.06568 -0.06178 -0.05699 -0.05305 Alpha virt. eigenvalues -- -0.05266 -0.04435 -0.04403 -0.03985 -0.03866 Alpha virt. eigenvalues -- -0.03695 -0.03534 -0.03404 -0.03282 -0.02908 Alpha virt. eigenvalues -- -0.02789 -0.02614 -0.02440 -0.02052 -0.01617 Alpha virt. eigenvalues -- -0.01473 -0.01364 -0.00993 -0.00911 -0.00820 Alpha virt. eigenvalues -- -0.00681 -0.00634 -0.00630 -0.00380 -0.00364 Alpha virt. eigenvalues -- -0.00307 -0.00009 0.00086 0.00154 0.00281 Alpha virt. eigenvalues -- 0.00352 0.00554 0.00645 0.00669 0.00717 Alpha virt. eigenvalues -- 0.00772 0.00885 0.01024 0.01029 0.01168 Alpha virt. eigenvalues -- 0.01185 0.01244 0.01339 0.01379 0.01470 Alpha virt. eigenvalues -- 0.01595 0.01624 0.01724 0.01733 0.01775 Alpha virt. eigenvalues -- 0.01791 0.01845 0.01847 0.02026 0.02033 Alpha virt. eigenvalues -- 0.02067 0.02203 0.02210 0.02232 0.02253 Alpha virt. eigenvalues -- 0.02337 0.02454 0.02470 0.02509 0.02617 Alpha virt. eigenvalues -- 0.02686 0.02719 0.02754 0.02822 0.02892 Alpha virt. eigenvalues -- 0.02937 0.03022 0.03031 0.03103 0.03128 Alpha virt. eigenvalues -- 0.03207 0.03277 0.03306 0.03398 0.03400 Alpha virt. eigenvalues -- 0.03446 0.03495 0.03546 0.03580 0.03728 Alpha virt. eigenvalues -- 0.03771 0.03804 0.03845 0.04001 0.04069 Alpha virt. eigenvalues -- 0.04149 0.04242 0.04278 0.04348 0.04359 Alpha virt. eigenvalues -- 0.04477 0.04544 0.04572 0.04673 0.04827 Alpha virt. eigenvalues -- 0.04897 0.04952 0.04992 0.05075 0.05145 Alpha virt. eigenvalues -- 0.05220 0.05245 0.05288 0.05416 0.05532 Alpha virt. eigenvalues -- 0.05599 0.05703 0.05760 0.05820 0.05878 Alpha virt. eigenvalues -- 0.05918 0.05999 0.06038 0.06088 0.06098 Alpha virt. eigenvalues -- 0.06227 0.06285 0.06329 0.06534 0.06541 Alpha virt. eigenvalues -- 0.06653 0.06690 0.06739 0.06819 0.06865 Alpha virt. eigenvalues -- 0.06946 0.07076 0.07081 0.07237 0.07312 Alpha virt. eigenvalues -- 0.07334 0.07338 0.07410 0.07458 0.07489 Alpha virt. eigenvalues -- 0.07624 0.07690 0.07728 0.07784 0.07878 Alpha virt. eigenvalues -- 0.07913 0.08013 0.08166 0.08276 0.08363 Alpha virt. eigenvalues -- 0.08508 0.08519 0.08700 0.08707 0.08799 Alpha virt. eigenvalues -- 0.08861 0.08945 0.09055 0.09057 0.09189 Alpha virt. eigenvalues -- 0.09236 0.09350 0.09464 0.09672 0.09694 Alpha virt. eigenvalues -- 0.09840 0.09974 0.10043 0.10114 0.10376 Alpha virt. eigenvalues -- 0.10434 0.10455 0.10476 0.10610 0.10712 Alpha virt. eigenvalues -- 0.10770 0.10788 0.11089 0.11171 0.11324 Alpha virt. eigenvalues -- 0.11468 0.11594 0.11601 0.11702 0.11748 Alpha virt. eigenvalues -- 0.11948 0.12073 0.12162 0.12192 0.12467 Alpha virt. eigenvalues -- 0.12555 0.12695 0.13044 0.13138 0.13336 Alpha virt. eigenvalues -- 0.13537 0.13676 0.13687 0.14086 0.14237 Alpha virt. eigenvalues -- 0.14341 0.14467 0.14647 0.14904 0.15051 Alpha virt. eigenvalues -- 0.15086 0.15154 0.15175 0.15376 0.15686 Alpha virt. eigenvalues -- 0.15785 0.15955 0.16289 0.16369 0.16465 Alpha virt. eigenvalues -- 0.16567 0.16694 0.16730 0.17004 0.17236 Alpha virt. eigenvalues -- 0.17461 0.17520 0.17805 0.17919 0.18275 Alpha virt. eigenvalues -- 0.18449 0.18651 0.18661 0.18840 0.19092 Alpha virt. eigenvalues -- 0.19112 0.19184 0.19380 0.19393 0.19631 Alpha virt. eigenvalues -- 0.19635 0.19976 0.19996 0.20264 0.20284 Alpha virt. eigenvalues -- 0.20624 0.21070 0.21104 0.21134 0.21180 Alpha virt. eigenvalues -- 0.21473 0.21556 0.21599 0.21823 0.21970 Alpha virt. eigenvalues -- 0.22060 0.22223 0.22353 0.22584 0.22727 Alpha virt. eigenvalues -- 0.23160 0.23165 0.23186 0.23477 0.23544 Alpha virt. eigenvalues -- 0.23692 0.24037 0.24120 0.24250 0.24531 Alpha virt. eigenvalues -- 0.25051 0.25096 0.25141 0.25386 0.25615 Alpha virt. eigenvalues -- 0.25633 0.25872 0.25960 0.26284 0.26339 Alpha virt. eigenvalues -- 0.26476 0.26527 0.26659 0.26896 0.26926 Alpha virt. eigenvalues -- 0.27412 0.27475 0.27712 0.27916 0.28022 Alpha virt. eigenvalues -- 0.28241 0.28279 0.28451 0.28652 0.28975 Alpha virt. eigenvalues -- 0.29168 0.29206 0.29244 0.29475 0.29773 Alpha virt. eigenvalues -- 0.29899 0.30113 0.30307 0.30531 0.30647 Alpha virt. eigenvalues -- 0.30653 0.30868 0.31006 0.31179 0.31382 Alpha virt. eigenvalues -- 0.31446 0.31600 0.32061 0.32248 0.32354 Alpha virt. eigenvalues -- 0.32582 0.32628 0.32763 0.33037 0.33326 Alpha virt. eigenvalues -- 0.33683 0.33701 0.33910 0.34380 0.34431 Alpha virt. eigenvalues -- 0.34482 0.34926 0.35114 0.35580 0.35793 Alpha virt. eigenvalues -- 0.36045 0.36556 0.36592 0.36744 0.37071 Alpha virt. eigenvalues -- 0.37317 0.37724 0.38067 0.38315 0.38687 Alpha virt. eigenvalues -- 0.39253 0.39329 0.39685 0.39817 0.40445 Alpha virt. eigenvalues -- 0.40916 0.41230 0.41367 0.41580 0.41849 Alpha virt. eigenvalues -- 0.41905 0.42186 0.42748 0.42770 0.43136 Alpha virt. eigenvalues -- 0.43291 0.43324 0.43678 0.43820 0.44143 Alpha virt. eigenvalues -- 0.44196 0.44315 0.44588 0.44943 0.45432 Alpha virt. eigenvalues -- 0.45723 0.45831 0.45890 0.45987 0.46880 Alpha virt. eigenvalues -- 0.47020 0.47185 0.47716 0.48011 0.48036 Alpha virt. eigenvalues -- 0.48317 0.48665 0.49165 0.49357 0.49508 Alpha virt. eigenvalues -- 0.49694 0.50082 0.50101 0.50588 0.51305 Alpha virt. eigenvalues -- 0.51565 0.52014 0.52330 0.52398 0.52452 Alpha virt. eigenvalues -- 0.52922 0.53097 0.53545 0.54099 0.54217 Alpha virt. eigenvalues -- 0.54596 0.54887 0.54897 0.55296 0.55337 Alpha virt. eigenvalues -- 0.55373 0.55681 0.56151 0.56327 0.57018 Alpha virt. eigenvalues -- 0.57312 0.57599 0.57723 0.58325 0.58336 Alpha virt. eigenvalues -- 0.58472 0.58980 0.58992 0.59707 0.59837 Alpha virt. eigenvalues -- 0.60168 0.60444 0.60689 0.60896 0.61369 Alpha virt. eigenvalues -- 0.61462 0.61773 0.62427 0.62545 0.62683 Alpha virt. eigenvalues -- 0.62888 0.63177 0.63238 0.64177 0.64464 Alpha virt. eigenvalues -- 0.64668 0.64900 0.65121 0.65204 0.65342 Alpha virt. eigenvalues -- 0.65812 0.66440 0.66457 0.66868 0.67218 Alpha virt. eigenvalues -- 0.67828 0.67855 0.68203 0.68385 0.68601 Alpha virt. eigenvalues -- 0.68677 0.68994 0.69263 0.69577 0.69898 Alpha virt. eigenvalues -- 0.70119 0.71241 0.71317 0.71635 0.72120 Alpha virt. eigenvalues -- 0.72177 0.72748 0.73541 0.73931 0.74239 Alpha virt. eigenvalues -- 0.74376 0.74555 0.74907 0.75327 0.75579 Alpha virt. eigenvalues -- 0.75632 0.75991 0.76241 0.76683 0.76827 Alpha virt. eigenvalues -- 0.76937 0.77500 0.77577 0.77895 0.78239 Alpha virt. eigenvalues -- 0.78420 0.78603 0.78929 0.79027 0.79578 Alpha virt. eigenvalues -- 0.79692 0.80033 0.80291 0.80920 0.81268 Alpha virt. eigenvalues -- 0.81454 0.81690 0.82409 0.82507 0.82802 Alpha virt. eigenvalues -- 0.83294 0.83350 0.83551 0.83954 0.84127 Alpha virt. eigenvalues -- 0.84510 0.84565 0.85063 0.85114 0.85289 Alpha virt. eigenvalues -- 0.85514 0.85773 0.86241 0.86308 0.86382 Alpha virt. eigenvalues -- 0.86898 0.86974 0.87161 0.87327 0.87370 Alpha virt. eigenvalues -- 0.87651 0.88241 0.88670 0.88678 0.89025 Alpha virt. eigenvalues -- 0.89465 0.89476 0.89838 0.89908 0.90289 Alpha virt. eigenvalues -- 0.90380 0.90661 0.90780 0.91156 0.91799 Alpha virt. eigenvalues -- 0.92063 0.92545 0.92816 0.92850 0.92892 Alpha virt. eigenvalues -- 0.93502 0.93787 0.93922 0.94356 0.94672 Alpha virt. eigenvalues -- 0.94810 0.95104 0.95473 0.96066 0.96414 Alpha virt. eigenvalues -- 0.96527 0.97280 0.97813 0.97881 0.98118 Alpha virt. eigenvalues -- 0.98203 0.98501 0.98919 0.98981 0.99013 Alpha virt. eigenvalues -- 0.99353 0.99568 0.99761 0.99899 1.00225 Alpha virt. eigenvalues -- 1.00516 1.00532 1.00780 1.01078 1.01161 Alpha virt. eigenvalues -- 1.01406 1.01689 1.02066 1.02114 1.02306 Alpha virt. eigenvalues -- 1.02967 1.03002 1.03091 1.03230 1.03437 Alpha virt. eigenvalues -- 1.03788 1.04059 1.04187 1.04416 1.04598 Alpha virt. eigenvalues -- 1.04633 1.05043 1.05148 1.05401 1.05673 Alpha virt. eigenvalues -- 1.05739 1.05844 1.06510 1.06545 1.06755 Alpha virt. eigenvalues -- 1.06848 1.06950 1.07322 1.07528 1.08066 Alpha virt. eigenvalues -- 1.08101 1.08966 1.09386 1.10001 1.10570 Alpha virt. eigenvalues -- 1.10798 1.11044 1.11230 1.11541 1.12014 Alpha virt. eigenvalues -- 1.12073 1.12564 1.12671 1.12947 1.13062 Alpha virt. eigenvalues -- 1.13413 1.13629 1.13830 1.13874 1.14115 Alpha virt. eigenvalues -- 1.14759 1.14762 1.14965 1.15368 1.15809 Alpha virt. eigenvalues -- 1.15837 1.16103 1.16152 1.16321 1.16460 Alpha virt. eigenvalues -- 1.16646 1.16773 1.17060 1.17639 1.17775 Alpha virt. eigenvalues -- 1.18142 1.18470 1.18492 1.18984 1.19054 Alpha virt. eigenvalues -- 1.19317 1.19574 1.19693 1.19980 1.20159 Alpha virt. eigenvalues -- 1.20386 1.20763 1.20845 1.21075 1.21511 Alpha virt. eigenvalues -- 1.21804 1.21869 1.22246 1.22317 1.22340 Alpha virt. eigenvalues -- 1.22969 1.22976 1.23202 1.23285 1.23664 Alpha virt. eigenvalues -- 1.23938 1.24032 1.24126 1.24478 1.24502 Alpha virt. eigenvalues -- 1.24729 1.25028 1.25311 1.25426 1.25556 Alpha virt. eigenvalues -- 1.25894 1.26547 1.26782 1.27141 1.27434 Alpha virt. eigenvalues -- 1.27607 1.28243 1.28525 1.28553 1.29178 Alpha virt. eigenvalues -- 1.29204 1.29579 1.30087 1.30467 1.30518 Alpha virt. eigenvalues -- 1.30907 1.31207 1.31723 1.32005 1.32131 Alpha virt. eigenvalues -- 1.32232 1.32389 1.32856 1.33369 1.33616 Alpha virt. eigenvalues -- 1.33930 1.34121 1.34271 1.34485 1.34924 Alpha virt. eigenvalues -- 1.35081 1.35098 1.35524 1.36083 1.36526 Alpha virt. eigenvalues -- 1.36664 1.37700 1.38245 1.38404 1.38613 Alpha virt. eigenvalues -- 1.38957 1.39550 1.39790 1.40347 1.40594 Alpha virt. eigenvalues -- 1.40929 1.41285 1.41716 1.41967 1.42441 Alpha virt. eigenvalues -- 1.42735 1.43531 1.43756 1.43838 1.44149 Alpha virt. eigenvalues -- 1.45552 1.45653 1.45935 1.46243 1.46848 Alpha virt. eigenvalues -- 1.48022 1.48433 1.49321 1.49862 1.50114 Alpha virt. eigenvalues -- 1.50588 1.50969 1.51264 1.52080 1.52688 Alpha virt. eigenvalues -- 1.53140 1.54559 1.55546 1.56113 1.56859 Alpha virt. eigenvalues -- 1.57168 1.58492 1.59126 1.59787 1.60361 Alpha virt. eigenvalues -- 1.61010 1.61966 1.62266 1.62996 1.63641 Alpha virt. eigenvalues -- 1.64202 1.65832 1.66691 1.67014 1.67596 Alpha virt. eigenvalues -- 1.68214 1.68786 1.69077 1.69411 1.70282 Alpha virt. eigenvalues -- 1.70480 1.71691 1.72429 1.73378 1.74195 Alpha virt. eigenvalues -- 1.74962 1.75754 1.76775 1.76995 1.77224 Alpha virt. eigenvalues -- 1.78240 1.79400 1.79627 1.79832 1.79870 Alpha virt. eigenvalues -- 1.80192 1.81064 1.81296 1.81674 1.82100 Alpha virt. eigenvalues -- 1.82650 1.82991 1.83086 1.84176 1.85335 Alpha virt. eigenvalues -- 1.85528 1.86457 1.87260 1.88220 1.88964 Alpha virt. eigenvalues -- 1.90536 1.90722 1.90732 1.91652 1.92167 Alpha virt. eigenvalues -- 1.93097 1.94155 1.94706 1.95991 1.96297 Alpha virt. eigenvalues -- 1.96753 1.98651 1.98825 1.99929 2.01477 Alpha virt. eigenvalues -- 2.01888 2.03365 2.03951 2.04322 2.05585 Alpha virt. eigenvalues -- 2.06240 2.06824 2.09552 2.09889 2.11118 Alpha virt. eigenvalues -- 2.11557 2.12601 2.13837 2.14348 2.15150 Alpha virt. eigenvalues -- 2.15178 2.16135 2.16292 2.16442 2.16543 Alpha virt. eigenvalues -- 2.17015 2.17502 2.18359 2.18417 2.19105 Alpha virt. eigenvalues -- 2.19609 2.20493 2.21072 2.22147 2.23342 Alpha virt. eigenvalues -- 2.23862 2.23944 2.24632 2.24949 2.25098 Alpha virt. eigenvalues -- 2.25696 2.26250 2.26362 2.26563 2.26609 Alpha virt. eigenvalues -- 2.27212 2.29335 2.29520 2.29700 2.29890 Alpha virt. eigenvalues -- 2.30003 2.30105 2.30292 2.30572 2.31216 Alpha virt. eigenvalues -- 2.32060 2.32188 2.32549 2.33414 2.33615 Alpha virt. eigenvalues -- 2.33824 2.34667 2.34820 2.35440 2.35670 Alpha virt. eigenvalues -- 2.35836 2.36149 2.36344 2.36709 2.36924 Alpha virt. eigenvalues -- 2.37248 2.37841 2.38112 2.39157 2.39462 Alpha virt. eigenvalues -- 2.39523 2.40187 2.41353 2.41761 2.42549 Alpha virt. eigenvalues -- 2.43686 2.44401 2.44652 2.46033 2.46192 Alpha virt. eigenvalues -- 2.46576 2.47652 2.47730 2.48225 2.49080 Alpha virt. eigenvalues -- 2.50018 2.50107 2.50627 2.51364 2.52471 Alpha virt. eigenvalues -- 2.53311 2.53881 2.54610 2.56445 2.56776 Alpha virt. eigenvalues -- 2.56981 2.57260 2.60435 2.61561 2.62018 Alpha virt. eigenvalues -- 2.62812 2.64867 2.70342 2.70921 2.76549 Alpha virt. eigenvalues -- 2.79419 2.87241 3.74067 3.76428 3.77227 Alpha virt. eigenvalues -- 3.83894 3.84846 3.86013 3.86464 3.87227 Alpha virt. eigenvalues -- 3.88667 3.88812 3.89263 3.89693 3.90334 Alpha virt. eigenvalues -- 3.90507 3.90580 3.90757 3.91488 3.92355 Alpha virt. eigenvalues -- 3.92789 3.92992 3.93500 3.94061 3.94366 Alpha virt. eigenvalues -- 3.94807 3.95626 3.95873 3.96701 3.96938 Alpha virt. eigenvalues -- 3.97118 3.97418 3.98914 3.99203 3.99619 Alpha virt. eigenvalues -- 4.00000 4.01451 4.01900 4.01971 4.02030 Alpha virt. eigenvalues -- 4.02639 4.02839 4.03829 4.04003 4.04270 Alpha virt. eigenvalues -- 4.04673 4.04917 4.05163 4.05648 4.05824 Alpha virt. eigenvalues -- 4.05839 4.06187 4.06875 4.07073 4.07290 Alpha virt. eigenvalues -- 4.07373 4.08628 4.08774 4.08995 4.09566 Alpha virt. eigenvalues -- 4.09874 4.10270 4.11311 4.11476 4.12273 Alpha virt. eigenvalues -- 4.12871 4.13002 4.13474 4.14524 4.16014 Alpha virt. eigenvalues -- 4.16369 4.17226 4.17868 4.18448 4.19388 Alpha virt. eigenvalues -- 4.19462 4.20272 4.20507 4.21255 4.21455 Alpha virt. eigenvalues -- 4.21942 4.22287 4.22693 4.22929 4.23632 Alpha virt. eigenvalues -- 4.23757 4.25437 4.26321 4.27804 4.28274 Alpha virt. eigenvalues -- 4.29088 4.30510 4.31365 4.31891 4.33217 Alpha virt. eigenvalues -- 4.33707 4.34258 4.34844 4.35104 4.36699 Alpha virt. eigenvalues -- 4.38155 4.38275 4.38803 4.39019 4.41637 Alpha virt. eigenvalues -- 4.44370 4.44390 4.44498 4.45411 4.47513 Alpha virt. eigenvalues -- 4.47847 4.48581 4.49631 4.50233 4.50850 Alpha virt. eigenvalues -- 4.51160 4.51801 4.53120 4.54637 4.56227 Alpha virt. eigenvalues -- 4.57658 4.58122 4.58225 4.58978 4.59908 Alpha virt. eigenvalues -- 4.60069 4.60625 4.61903 4.62978 4.63141 Alpha virt. eigenvalues -- 4.64281 4.64970 4.65761 4.66493 4.67032 Alpha virt. eigenvalues -- 4.67267 4.67570 4.68448 4.68612 4.68791 Alpha virt. eigenvalues -- 4.68816 4.69170 4.69238 4.71126 4.71276 Alpha virt. eigenvalues -- 4.71952 4.72000 4.72055 4.72704 4.72955 Alpha virt. eigenvalues -- 4.73459 4.73494 4.74126 4.74376 4.75200 Alpha virt. eigenvalues -- 4.75299 4.76189 4.76237 4.76293 4.76823 Alpha virt. eigenvalues -- 4.76905 4.76946 4.77463 4.77522 4.78110 Alpha virt. eigenvalues -- 4.78358 4.78550 4.78722 4.78866 4.79283 Alpha virt. eigenvalues -- 4.79485 4.79723 4.80267 4.80581 4.80614 Alpha virt. eigenvalues -- 4.81528 4.81647 4.81944 4.82203 4.82358 Alpha virt. eigenvalues -- 4.82628 4.82833 4.83235 4.83420 4.83666 Alpha virt. eigenvalues -- 4.84037 4.84120 4.84947 4.85017 4.85182 Alpha virt. eigenvalues -- 4.85851 4.86084 4.86251 4.86258 4.86504 Alpha virt. eigenvalues -- 4.86953 4.87263 4.87291 4.87644 4.87980 Alpha virt. eigenvalues -- 4.88106 4.88252 4.88432 4.89175 4.89195 Alpha virt. eigenvalues -- 4.89339 4.89579 4.89906 4.90625 4.91014 Alpha virt. eigenvalues -- 4.91345 4.91385 4.91581 4.92352 4.92638 Alpha virt. eigenvalues -- 4.92820 4.93177 4.93773 4.93888 4.94125 Alpha virt. eigenvalues -- 4.94710 4.95078 4.95303 4.95636 4.95784 Alpha virt. eigenvalues -- 4.96523 4.96669 4.97068 4.97203 4.97867 Alpha virt. eigenvalues -- 4.98274 4.98275 4.98369 4.99538 4.99785 Alpha virt. eigenvalues -- 5.00227 5.00492 5.01329 5.01692 5.02057 Alpha virt. eigenvalues -- 5.02117 5.02828 5.03089 5.03384 5.03712 Alpha virt. eigenvalues -- 5.04407 5.04556 5.05093 5.05577 5.05950 Alpha virt. eigenvalues -- 5.06769 5.06827 5.07155 5.07207 5.07726 Alpha virt. eigenvalues -- 5.08703 5.08967 5.09435 5.10026 5.10299 Alpha virt. eigenvalues -- 5.10860 5.11085 5.11271 5.11492 5.11847 Alpha virt. eigenvalues -- 5.12258 5.12695 5.12859 5.13717 5.13945 Alpha virt. eigenvalues -- 5.14603 5.14866 5.15118 5.15203 5.16715 Alpha virt. eigenvalues -- 5.17663 5.17976 5.18847 5.19167 5.19413 Alpha virt. eigenvalues -- 5.21107 5.21722 5.21792 5.22423 5.23007 Alpha virt. eigenvalues -- 5.23137 5.24201 5.24821 5.24880 5.26437 Alpha virt. eigenvalues -- 5.28122 5.29175 5.30870 5.34768 5.94684 Alpha virt. eigenvalues -- 5.97694 5.99605 5.99935 6.00678 6.01271 Alpha virt. eigenvalues -- 6.03077 6.03868 6.04027 6.06418 6.07199 Alpha virt. eigenvalues -- 6.10768 14.60729 14.69211 14.74672 14.80882 Alpha virt. eigenvalues -- 14.85927 14.89666 14.91013 14.94830 14.95072 Alpha virt. eigenvalues -- 14.97429 14.99099 15.01031 15.06323 15.15694 Alpha virt. eigenvalues -- 15.20949 15.28209 35.34178 35.37237 35.37895 Alpha virt. eigenvalues -- 35.39559 35.39852 35.40996 35.41047 35.43156 Alpha virt. eigenvalues -- 35.43414 35.44335 35.44516 35.45718 35.46613 Alpha virt. eigenvalues -- 35.47451 35.48371 35.50721 35.51151 35.53116 Alpha virt. eigenvalues -- 35.55052 35.57298 35.61893 35.64272 35.65401 Alpha virt. eigenvalues -- 35.66142 35.66623 35.67031 35.67872 35.68658 Alpha virt. eigenvalues -- 35.70350 35.70537 35.72722 35.75394 108.34604 Alpha virt. eigenvalues -- 108.36304 108.37631 108.38276 108.41091 108.43419 Alpha virt. eigenvalues -- 108.43623 108.44697 108.46391 108.47067 108.48579 Alpha virt. eigenvalues -- 108.50328 108.51491 108.51685 108.52197 108.52738 Alpha virt. eigenvalues -- 108.53199 108.53844 108.56081 108.56562 108.56616 Alpha virt. eigenvalues -- 108.57310 108.58368 108.58394 108.59067 108.61737 Alpha virt. eigenvalues -- 108.63170 108.63569 108.63681 108.63866 108.64387 Alpha virt. eigenvalues -- 108.65576 108.65887 108.66497 108.66721 108.67354 Alpha virt. eigenvalues -- 108.67780 108.68106 108.69074 108.69906 108.70642 Alpha virt. eigenvalues -- 108.71956 108.73855 108.75223 108.76084 108.76429 Alpha virt. eigenvalues -- 108.78729 108.88076 317.59510 317.68390 317.73965 Alpha virt. eigenvalues -- 317.80924 317.86306 317.90078 317.91383 317.95381 Alpha virt. eigenvalues -- 317.95723 317.97621 317.99831 318.02171 318.07204 Alpha virt. eigenvalues -- 318.17507 318.22830 318.30436 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.337430 0.047516 -0.093735 -0.683975 0.245833 -0.007319 2 N 0.047516 7.006454 -0.252370 0.233549 -0.089935 0.171227 3 Ca -0.093735 -0.252370 31.281776 -9.253358 -0.859113 0.368312 4 Ca -0.683975 0.233549 -9.253358 48.310833 -0.386987 -3.178800 5 N 0.245833 -0.089935 -0.859113 -0.386987 9.249837 -0.458290 6 N -0.007319 0.171227 0.368312 -3.178800 -0.458290 11.923950 7 N -0.015626 -0.028519 0.011936 -0.402461 0.017830 -1.277721 8 Ca -0.036061 0.033640 -2.338248 -1.481497 0.132372 -0.127490 9 Ca 0.034150 -0.016234 1.904005 -0.821821 -0.114598 0.133019 10 N 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-0.010428 1.981708 -0.514925 -0.022371 9 Ca -0.027812 0.023639 -0.001396 -2.988797 3.194515 0.122114 10 N 0.000273 0.000097 0.000007 -0.044882 0.062931 0.016358 11 N -0.000786 0.000472 0.000144 0.062349 -0.015208 -0.064484 12 N -0.000007 -0.000001 -0.000000 0.003282 -0.013472 0.000079 13 N -0.000411 -0.002423 0.000524 0.230576 0.061544 -0.028353 14 N -0.006828 0.006032 0.005401 0.083581 -0.453356 -0.109702 15 Ca 0.020998 -0.021170 -0.010428 -0.358557 -0.230246 -0.006843 16 Ca -0.027812 0.023639 -0.001396 -0.999880 -1.134863 -0.058289 17 N 0.000273 0.000097 0.000007 -0.003457 0.020988 0.000213 18 N -0.000786 0.000472 0.000144 0.028355 -0.008720 0.000379 19 N -0.000007 -0.000001 -0.000000 -0.002396 -0.004300 0.000010 20 N -0.000411 -0.002423 0.000524 0.137923 0.017173 -0.003020 21 N -0.006828 0.006032 0.005401 0.041508 -0.086563 0.000069 22 Ca -0.004950 0.013166 0.002592 1.108757 0.317309 0.001364 23 Ca 0.015876 -0.008180 0.000508 2.081477 -0.137046 -0.013660 24 N -0.001013 -0.000342 -0.000006 0.094176 -0.000505 -0.000011 25 N 0.002573 0.002592 0.000758 -0.163906 -0.022576 -0.000383 26 N 0.000000 0.000000 -0.000000 -0.007012 0.012512 -0.000006 27 N -0.000399 0.000188 0.000407 0.072006 -0.038875 -0.004360 28 N 0.000943 -0.000645 -0.001142 -0.008864 -0.145006 0.011834 29 Ca 0.776152 -0.798741 -0.044514 -1.826646 0.278492 0.232255 30 Ca 0.187139 -0.836830 -0.217969 -2.049775 -2.673928 -0.463413 31 N 10.818115 -4.187851 -0.286051 -0.000115 -0.049438 -0.010015 32 N -4.187851 11.810605 0.344206 0.110803 0.109835 0.035056 33 N -0.286051 0.344206 7.635809 -0.014333 0.013789 -0.080080 34 Ca -0.000115 0.110803 -0.014333 27.367782 -1.746549 0.608783 35 Ca -0.049438 0.109835 0.013789 -1.746549 29.508643 0.413643 36 N -0.010015 0.035056 -0.080080 0.608783 0.413643 12.897086 37 N -0.025915 0.060309 0.165538 -0.909859 -0.238524 -5.871177 38 N 0.001140 -0.000883 0.002750 0.019356 0.203079 0.065098 39 Ca -0.000115 0.110803 -0.014333 0.609349 0.981782 0.044909 40 Ca -0.049438 0.109835 0.013789 0.981782 -2.790753 -0.206529 41 N -0.010015 0.035056 -0.080080 0.044909 -0.206529 0.039111 42 N -0.025915 0.060309 0.165538 0.017774 0.230799 -0.044951 43 N 0.001140 -0.000883 0.002750 -0.014124 0.025909 0.000077 44 Ca -0.153267 0.105627 0.273349 -0.690551 -1.388578 0.037340 45 Ca -0.107094 0.139846 -0.006975 -0.347401 -3.017172 0.157973 46 N 0.047901 -0.031359 -0.146759 -0.157969 0.051797 0.426037 47 N -0.079136 -0.025384 0.245185 -0.010019 -0.209301 -0.494407 48 N -0.000222 0.000198 0.003140 0.006436 0.059250 -0.002803 37 38 39 40 41 42 1 N 0.000446 -0.000000 0.083388 0.024711 -0.000216 0.000446 2 N -0.000299 -0.000002 -0.037313 -0.043279 -0.000098 -0.000299 3 Ca 0.032873 -0.001686 -0.794012 1.014090 0.001921 0.032873 4 Ca 0.147180 -0.002780 -2.656127 -2.107924 -0.142247 0.147180 5 N 0.000041 -0.000000 0.113400 -0.025785 0.000222 0.000041 6 N 0.051713 -0.000744 -0.202227 0.060544 -0.025882 0.051713 7 N -0.424163 0.010109 -0.156580 0.101429 0.358361 -0.424163 8 Ca 0.014869 0.006159 -0.358557 -0.230246 -0.006843 0.024019 9 Ca -0.069537 -0.017703 -0.999880 -1.134863 -0.058289 0.047211 10 N 0.009407 -0.000010 -0.003457 0.020988 0.000213 0.000103 11 N -0.039956 0.000029 0.028355 -0.008720 0.000379 0.000015 12 N 0.000008 0.000001 -0.002396 -0.004300 0.000010 0.000001 13 N 0.075905 0.005074 0.137923 0.017173 -0.003020 0.001374 14 N 0.107081 -0.107456 0.041508 -0.086563 0.000069 -0.000965 15 Ca 0.024019 0.000493 1.981708 -0.514925 -0.022371 0.014869 16 Ca 0.047211 0.004331 -2.988797 3.194515 0.122114 -0.069537 17 N 0.000103 -0.000000 -0.044882 0.062931 0.016358 0.009407 18 N 0.000015 -0.000002 0.062349 -0.015208 -0.064484 -0.039956 19 N 0.000001 0.000000 0.003282 -0.013472 0.000079 0.000008 20 N 0.001374 -0.000007 0.230576 0.061544 -0.028353 0.075905 21 N -0.000965 0.000087 0.083581 -0.453356 -0.109702 0.107081 22 Ca 0.009655 -0.003469 1.108757 0.317309 0.001364 0.009655 23 Ca -0.061561 -0.009732 2.081477 -0.137046 -0.013660 -0.061561 24 N 0.000285 -0.000005 0.094176 -0.000505 -0.000011 0.000285 25 N 0.007809 -0.000011 -0.163906 -0.022576 -0.000383 0.007809 26 N -0.000000 -0.000000 -0.007012 0.012512 -0.000006 -0.000000 27 N 0.001753 -0.001115 0.072006 -0.038875 -0.004360 0.001753 28 N -0.006772 0.006449 -0.008864 -0.145006 0.011834 -0.006772 29 Ca -0.048616 0.017611 -1.826646 0.278492 0.232255 -0.048616 30 Ca -0.039205 0.052513 -2.049775 -2.673928 -0.463413 -0.039205 31 N -0.025915 0.001140 -0.000115 -0.049438 -0.010015 -0.025915 32 N 0.060309 -0.000883 0.110803 0.109835 0.035056 0.060309 33 N 0.165538 0.002750 -0.014333 0.013789 -0.080080 0.165538 34 Ca -0.909859 0.019356 0.609349 0.981782 0.044909 0.017774 35 Ca -0.238524 0.203079 0.981782 -2.790753 -0.206529 0.230799 36 N -5.871177 0.065098 0.044909 -0.206529 0.039111 -0.044951 37 N 13.514966 -0.072205 0.017774 0.230799 -0.044951 0.020083 38 N -0.072205 7.197175 -0.014124 0.025909 0.000077 0.000008 39 Ca 0.017774 -0.014124 27.367782 -1.746549 0.608783 -0.909859 40 Ca 0.230799 0.025909 -1.746549 29.508643 0.413643 -0.238524 41 N -0.044951 0.000077 0.608783 0.413643 12.897086 -5.871177 42 N 0.020083 0.000008 -0.909859 -0.238524 -5.871177 13.514966 43 N 0.000008 0.001620 0.019356 0.203079 0.065098 -0.072205 44 Ca -0.108974 -0.027937 -0.690551 -1.388578 0.037340 -0.108974 45 Ca -0.163683 0.133475 -0.347401 -3.017172 0.157973 -0.163683 46 N -0.316099 0.019817 -0.157969 0.051797 0.426037 -0.316099 47 N 0.327198 -0.077933 -0.010019 -0.209301 -0.494407 0.327198 48 N 0.003375 0.011940 0.006436 0.059250 -0.002803 0.003375 43 44 45 46 47 48 1 N -0.000000 -0.158991 0.031068 0.000630 0.000853 0.000000 2 N -0.000002 0.116609 -0.010064 0.000370 0.000484 -0.000000 3 Ca -0.001686 -1.061490 -0.041440 0.002572 -0.022645 0.001844 4 Ca -0.002780 3.154598 1.502201 0.368994 -0.033510 0.004183 5 N -0.000000 -0.028586 -0.019020 0.001302 0.000281 0.000000 6 N -0.000744 -0.711743 -0.028400 -0.355827 0.567088 0.000070 7 N 0.010109 -0.479235 -0.115790 1.401335 -2.116441 -0.002793 8 Ca 0.000493 -0.855847 0.362300 -0.053826 0.090305 -0.003116 9 Ca 0.004331 -2.488753 -0.112995 -0.044504 0.122688 -0.006658 10 N -0.000000 -0.102595 -0.022035 -0.000005 0.001951 0.000000 11 N -0.000002 -0.026855 0.015438 -0.000896 -0.004488 -0.000003 12 N 0.000000 -0.050113 0.013676 0.001293 0.000195 -0.000000 13 N -0.000007 -0.760406 -0.109713 -0.243669 0.832388 -0.001122 14 N 0.000087 0.607081 -0.239084 -0.070730 -0.454467 0.010002 15 Ca 0.006159 -0.855847 0.362300 -0.053826 0.090305 -0.003116 16 Ca -0.017703 -2.488753 -0.112995 -0.044504 0.122688 -0.006658 17 N -0.000010 -0.102595 -0.022035 -0.000005 0.001951 0.000000 18 N 0.000029 -0.026855 0.015438 -0.000896 -0.004488 -0.000003 19 N 0.000001 -0.050113 0.013676 0.001293 0.000195 -0.000000 20 N 0.005074 -0.760406 -0.109713 -0.243669 0.832388 -0.001122 21 N -0.107456 0.607081 -0.239084 -0.070730 -0.454467 0.010002 22 Ca -0.003469 1.439450 -1.158881 -0.093721 0.196845 0.003607 23 Ca -0.009732 -6.295758 1.276218 -0.976600 1.633481 -0.010774 24 N -0.000005 -0.074597 0.008035 0.133166 0.066145 -0.000012 25 N -0.000011 -1.077489 0.112735 -0.569280 -0.218929 0.000272 26 N -0.000000 -0.024198 -0.023801 -0.000167 -0.000025 0.000001 27 N -0.001115 -1.662604 0.057720 -0.344963 1.212867 0.005105 28 N 0.006449 0.441842 -0.060539 0.038430 -0.362827 -0.094633 29 Ca 0.017611 -1.140238 0.591688 1.017850 -1.343718 -0.013420 30 Ca 0.052513 1.799537 0.098173 -0.179371 0.069988 -0.053730 31 N 0.001140 -0.153267 -0.107094 0.047901 -0.079136 -0.000222 32 N -0.000883 0.105627 0.139846 -0.031359 -0.025384 0.000198 33 N 0.002750 0.273349 -0.006975 -0.146759 0.245185 0.003140 34 Ca -0.014124 -0.690551 -0.347401 -0.157969 -0.010019 0.006436 35 Ca 0.025909 -1.388578 -3.017172 0.051797 -0.209301 0.059250 36 N 0.000077 0.037340 0.157973 0.426037 -0.494407 -0.002803 37 N 0.000008 -0.108974 -0.163683 -0.316099 0.327198 0.003375 38 N 0.001620 -0.027937 0.133475 0.019817 -0.077933 0.011940 39 Ca 0.019356 -0.690551 -0.347401 -0.157969 -0.010019 0.006436 40 Ca 0.203079 -1.388578 -3.017172 0.051797 -0.209301 0.059250 41 N 0.065098 0.037340 0.157973 0.426037 -0.494407 -0.002803 42 N -0.072205 -0.108974 -0.163683 -0.316099 0.327198 0.003375 43 N 7.197175 -0.027937 0.133475 0.019817 -0.077933 0.011940 44 Ca -0.027937 46.942033 -5.655447 2.913959 -7.576242 0.104201 45 Ca 0.133475 -5.655447 29.054031 0.596535 -0.504069 0.265884 46 N 0.019817 2.913959 0.596535 48.094820 -41.735445 0.045058 47 N -0.077933 -7.576242 -0.504069 -41.735445 54.487548 -0.108518 48 N 0.011940 0.104201 0.265884 0.045058 -0.108518 7.230301 Mulliken charges: 1 1 N -0.101577 2 N -0.197003 3 Ca -0.643376 4 Ca 1.480089 5 N -1.225655 6 N 0.049439 7 N 0.125552 8 Ca 0.889376 9 Ca 0.567656 10 N -0.245929 11 N -0.135625 12 N -0.909770 13 N -0.215188 14 N -0.259939 15 Ca 0.889376 16 Ca 0.567656 17 N -0.245929 18 N -0.135625 19 N -0.909770 20 N -0.215188 21 N -0.259939 22 Ca 0.506535 23 Ca 0.946472 24 N 0.127034 25 N -0.392108 26 N -0.695167 27 N -0.028527 28 N -0.217720 29 Ca 0.089143 30 Ca 0.490290 31 N -0.347299 32 N 0.321243 33 N -0.552468 34 Ca 0.301889 35 Ca 0.538656 36 N -0.816990 37 N 0.570663 38 N -0.446497 39 Ca 0.301889 40 Ca 0.538656 41 N -0.816990 42 N 0.570663 43 N -0.446497 44 Ca 0.521056 45 Ca 0.655826 46 N -2.451923 47 N 2.397905 48 N -0.534365 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.101577 2 N -0.197003 3 Ca -0.643376 4 Ca 1.480089 5 N -1.225655 6 N 0.049439 7 N 0.125552 8 Ca 0.889376 9 Ca 0.567656 10 N -0.245929 11 N -0.135625 12 N -0.909770 13 N -0.215188 14 N -0.259939 15 Ca 0.889376 16 Ca 0.567656 17 N -0.245929 18 N -0.135625 19 N -0.909770 20 N -0.215188 21 N -0.259939 22 Ca 0.506535 23 Ca 0.946472 24 N 0.127034 25 N -0.392108 26 N -0.695167 27 N -0.028527 28 N -0.217720 29 Ca 0.089143 30 Ca 0.490290 31 N -0.347299 32 N 0.321243 33 N -0.552468 34 Ca 0.301889 35 Ca 0.538656 36 N -0.816990 37 N 0.570663 38 N -0.446497 39 Ca 0.301889 40 Ca 0.538656 41 N -0.816990 42 N 0.570663 43 N -0.446497 44 Ca 0.521056 45 Ca 0.655826 46 N -2.451923 47 N 2.397905 48 N -0.534365 Electronic spatial extent (au): = 40066.9662 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.9532 Y= -23.8325 Z= 0.0000 Tot= 25.1246 Quadrupole moment (field-independent basis, Debye-Ang): XX= -415.4602 YY= -684.9256 ZZ= -400.5349 XY= 41.1606 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 84.8467 YY= -184.6187 ZZ= 99.7720 XY= 41.1606 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.6046 YYY= -1906.9086 ZZZ= -0.0000 XYY= -526.1107 XXY= 84.2512 XXZ= -0.0000 XZZ= -31.2141 YZZ= -86.3421 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12789.0132 YYYY= -45912.4712 ZZZZ= -8281.2145 XXXY= -1118.1534 XXXZ= -0.0000 YYYX= -1756.4356 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -9617.0237 XXZZ= -3751.1055 YYZZ= -7869.5215 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -189.4070 N-N= 1.515166390815D+04 E-N=-6.009308737291D+04 KE= 1.256993541495D+04 Symmetry A' KE= 8.814350294090D+03 Symmetry A" KE= 3.755585120858D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\Ca16N32\ESSELMAN\10-Jun-2 026\0\\#N B3LYP/6-311+G(2d,p) SP\\N32Ca16\\0,1\N,0,0.,0.,0.\N,0,0.,0., 1.201074\Ca,0,0.,0.,-2.391673\Ca,0,1.787325,1.787325,0.600537\N,0,1.78 7325,1.787325,-1.791136\N,0,1.787325,1.787325,2.99221\N,0,1.787325,1.7 87325,4.193284\Ca,0,3.57465,0.,-2.391673\Ca,0,5.361975,1.787325,0.6005 37\N,0,3.57465,0.,0.\N,0,3.57465,0.,1.201074\N,0,5.361975,1.787325,-1. 791136\N,0,5.361975,1.787325,2.99221\N,0,5.361975,1.787325,4.193284\Ca ,0,0.,3.57465,-2.391673\Ca,0,1.787325,5.361975,0.600537\N,0,0.,3.57465 ,0.\N,0,0.,3.57465,1.201074\N,0,1.787325,5.361975,-1.791136\N,0,1.7873 25,5.361975,2.99221\N,0,1.787325,5.361975,4.193284\Ca,0,3.57465,3.5746 5,-2.391673\Ca,0,5.361975,5.361975,0.600537\N,0,3.57465,3.57465,0.\N,0 ,3.57465,3.57465,1.201074\N,0,5.361975,5.361975,-1.791136\N,0,5.361975 ,5.361975,2.99221\N,0,5.361975,5.361975,4.193284\Ca,0,0.,0.,3.592747\C a,0,1.787325,1.787325,6.584957\N,0,0.,0.,5.98442\N,0,0.,0.,7.185494\N, 0,1.787325,1.787325,8.97663\Ca,0,3.57465,0.,3.592747\Ca,0,5.361975,1.7 87325,6.584957\N,0,3.57465,0.,5.98442\N,0,3.57465,0.,7.185494\N,0,5.36 1975,1.787325,8.97663\Ca,0,0.,3.57465,3.592747\Ca,0,1.787325,5.361975, 6.584957\N,0,0.,3.57465,5.98442\N,0,0.,3.57465,7.185494\N,0,1.787325,5 .361975,8.97663\Ca,0,3.57465,3.57465,3.592747\Ca,0,5.361975,5.361975,6 .584957\N,0,3.57465,3.57465,5.98442\N,0,3.57465,3.57465,7.185494\N,0,5 .361975,5.361975,8.97663\\Version=ES64L-G16RevC.01\State=1-A'\HF=-1259 3.8267872\RMSD=2.035e-09\Dipole=-2.2125698,-2.2125698,-9.3764441\Quadr upole=68.6297282,68.6297282,-137.2594564,-5.5483019,21.6388267,21.6388 267\PG=CS [SG(Ca8N16),X(Ca8N16)]\\@ The archive entry for this job was punched. STEINBACH'S GUIDELINES FOR SYSTEMS PROGRAMMING: NEVER TEST FOR AN ERROR CONDITION YOU DON'T KNOW HOW TO HANDLE. Job cpu time: 3 days 4 hours 28 minutes 47.3 seconds. Elapsed time: 0 days 4 hours 47 minutes 44.0 seconds. File lengths (MBytes): RWF= 1389 Int= 0 D2E= 0 Chk= 153 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 10 13:17:26 2026.