Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/122281/Gau-1321225.inp" -scrdir="/scratch/webmo-1704971/122281/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1321226. 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-Mar-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------------ CO2 carbon dioxide ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 O 1 B2 2 A1 Variables: B1 1.16026 B2 1.16026 A1 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.160255 3 8 0 0.000000 0.000000 -1.160255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.160255 0.000000 3 O 1.160255 2.320510 0.000000 Stoichiometry CO2 Framework group D*H[O(C),C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.160255 3 8 0 0.000000 0.000000 -1.160255 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.7354130 11.7354130 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** There are 26 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of B1U symmetry. There are 10 symmetry adapted cartesian basis functions of B2U symmetry. There are 10 symmetry adapted cartesian basis functions of B3U symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 17 symmetry adapted basis functions of B1U symmetry. There are 10 symmetry adapted basis functions of B2U symmetry. There are 10 symmetry adapted basis functions of B3U symmetry. 81 basis functions, 126 primitive gaussians, 87 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.3791347572 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 81 RedAO= T EigKep= 7.50D-04 NBF= 22 4 8 8 2 17 10 10 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 22 4 8 8 2 17 10 10 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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 (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (PIU) (PIU) (SGU) (PIU) (PIU) (SGG) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (SGU) (SGG) (SGU) (PIG) (PIG) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (DLTU) (DLTU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (SGG) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=6440432. 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. SCF Done: E(RB3LYP) = -188.650639643 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0031 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (PIU) (PIU) (SGU) (PIU) (PIU) (SGG) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (SGU) (SGG) (SGU) (PIG) (PIG) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (DLTU) (DLTU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (SGG) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -19.21487 -19.21485 -10.36872 -1.17610 -1.13662 Alpha occ. eigenvalues -- -0.57602 -0.53435 -0.52904 -0.52904 -0.38545 Alpha occ. eigenvalues -- -0.38545 Alpha virt. eigenvalues -- -0.01915 0.01864 0.01864 0.05184 0.05386 Alpha virt. eigenvalues -- 0.05386 0.13492 0.17602 0.18613 0.18613 Alpha virt. eigenvalues -- 0.23590 0.25578 0.25578 0.27854 0.32714 Alpha virt. eigenvalues -- 0.53598 0.53598 0.57029 0.57029 0.66474 Alpha virt. eigenvalues -- 0.70155 0.84801 0.92651 0.92651 0.95325 Alpha virt. eigenvalues -- 0.99683 0.99683 1.09192 1.09192 1.12350 Alpha virt. eigenvalues -- 1.27914 1.39875 1.39875 1.64690 1.64690 Alpha virt. eigenvalues -- 1.82992 1.89111 1.89111 2.01205 2.35504 Alpha virt. eigenvalues -- 2.35504 2.52830 2.63767 2.72732 2.72732 Alpha virt. eigenvalues -- 3.11194 3.11194 3.35412 3.35412 3.36897 Alpha virt. eigenvalues -- 3.87110 4.93951 4.93951 5.02404 5.02404 Alpha virt. eigenvalues -- 5.73773 5.91959 6.62041 6.62041 6.73007 Alpha virt. eigenvalues -- 6.73007 6.89419 6.89419 7.15163 7.22782 Alpha virt. eigenvalues -- 7.22782 7.39607 24.20153 49.91789 49.93581 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGG)--O (SGU)--O Eigenvalues -- -19.21487 -19.21485 -10.36872 -1.17610 -1.13662 1 1 C 1S 0.00000 -0.00006 0.56284 -0.08694 0.00000 2 2S 0.00000 0.00028 0.46272 -0.13194 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00003 0.00000 0.00000 0.00000 0.16899 6 3S 0.00000 0.00146 0.02468 0.34046 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00372 0.00000 0.00000 0.00000 0.15437 10 4S 0.00000 -0.01069 0.02677 0.18647 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.02312 0.00000 0.00000 0.00000 -0.09405 14 5S 0.00000 -0.00316 -0.00071 0.02098 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00104 0.00000 0.00000 0.00000 -0.00011 18 6D 0 0.00000 -0.00057 0.00303 0.03022 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 -0.00000 -0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 -0.00408 0.00943 0.05371 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 0.38982 0.38982 -0.00013 -0.07364 -0.08040 29 2S 0.33210 0.33213 -0.00000 -0.11742 -0.12875 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 2PZ -0.00115 -0.00091 -0.00093 -0.06150 -0.06224 33 3S 0.01082 0.01003 0.00010 0.33683 0.36791 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00027 -0.00089 0.00323 -0.08142 -0.09586 37 4S -0.01904 -0.00087 -0.02034 0.15490 0.30437 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.00614 -0.00050 0.00994 -0.01110 -0.05761 41 5S -0.01171 0.00506 -0.00216 -0.03797 0.05097 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.00355 -0.00117 0.00015 0.01004 -0.01751 45 6D 0 0.00024 0.00028 0.00010 0.00613 0.00763 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 -0.00093 -0.00023 -0.00298 0.00674 0.01663 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 -0.00000 -0.00000 -0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 O 1S -0.38982 0.38982 -0.00013 -0.07364 0.08040 56 2S -0.33210 0.33213 -0.00000 -0.11742 0.12875 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PZ -0.00115 0.00091 0.00093 0.06150 -0.06224 60 3S -0.01082 0.01003 0.00010 0.33683 -0.36791 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 3PZ 0.00027 0.00089 -0.00323 0.08142 -0.09586 64 4S 0.01904 -0.00087 -0.02034 0.15490 -0.30437 65 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4PZ 0.00614 0.00050 -0.00994 0.01110 -0.05761 68 5S 0.01171 0.00506 -0.00216 -0.03797 -0.05097 69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 5PZ 0.00355 0.00117 -0.00015 -0.01004 -0.01751 72 6D 0 -0.00024 0.00028 0.00010 0.00613 -0.00763 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 -0.00000 0.00000 0.00000 0.00000 -0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00093 -0.00023 -0.00298 0.00674 -0.01663 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 0.00000 -0.00000 -0.00000 0.00000 -0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGG)--O (SGU)--O (PIU)--O (PIU)--O (PIG)--O Eigenvalues -- -0.57602 -0.53435 -0.52904 -0.52904 -0.38545 1 1 C 1S -0.07576 0.00000 0.00000 0.00000 0.00000 2 2S -0.12104 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.18783 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.18783 0.00000 5 2PZ 0.00000 -0.16874 0.00000 0.00000 0.00000 6 3S 0.37243 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.26434 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.26434 0.00000 9 3PZ 0.00000 -0.21679 0.00000 0.00000 0.00000 10 4S 0.26203 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.13422 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.13422 0.00000 13 4PZ 0.00000 -0.07366 0.00000 0.00000 0.00000 14 5S -0.00028 0.00000 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.02736 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.02736 0.00000 17 5PZ 0.00000 0.01058 0.00000 0.00000 0.00000 18 6D 0 0.01346 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.03612 21 6D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.01119 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.07020 26 7D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 0.05101 -0.03861 0.00000 0.00000 0.00000 29 2S 0.08305 -0.06252 0.00000 0.00000 0.00000 30 2PX 0.00000 0.00000 0.16224 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 0.16224 0.21922 32 2PZ -0.15711 0.18685 0.00000 0.00000 0.00000 33 3S -0.25271 0.18849 0.00000 0.00000 0.00000 34 3PX 0.00000 0.00000 0.23973 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.23973 0.32057 36 3PZ -0.21524 0.26300 0.00000 0.00000 0.00000 37 4S -0.32507 0.27308 0.00000 0.00000 0.00000 38 4PX 0.00000 0.00000 0.18681 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.18681 0.25931 40 4PZ -0.12493 0.15509 0.00000 0.00000 0.00000 41 5S -0.05356 0.06071 0.00000 0.00000 0.00000 42 5PX 0.00000 0.00000 -0.01111 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 -0.01111 0.04867 44 5PZ -0.00125 0.00161 0.00000 0.00000 0.00000 45 6D 0 0.00710 -0.00985 0.00000 0.00000 0.00000 46 6D+1 0.00000 0.00000 -0.00728 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 -0.00728 -0.00601 48 6D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00753 -0.01364 0.00000 0.00000 0.00000 51 7D+1 0.00000 0.00000 -0.03002 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 -0.03002 -0.01647 53 7D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 O 1S 0.05101 0.03861 0.00000 0.00000 0.00000 56 2S 0.08305 0.06252 0.00000 0.00000 0.00000 57 2PX 0.00000 0.00000 0.16224 0.00000 0.00000 58 2PY 0.00000 0.00000 0.00000 0.16224 -0.21922 59 2PZ 0.15711 0.18685 0.00000 0.00000 0.00000 60 3S -0.25271 -0.18849 0.00000 0.00000 0.00000 61 3PX 0.00000 0.00000 0.23973 0.00000 0.00000 62 3PY 0.00000 0.00000 0.00000 0.23973 -0.32057 63 3PZ 0.21524 0.26300 0.00000 0.00000 0.00000 64 4S -0.32507 -0.27308 0.00000 0.00000 0.00000 65 4PX 0.00000 0.00000 0.18681 0.00000 0.00000 66 4PY 0.00000 0.00000 0.00000 0.18681 -0.25931 67 4PZ 0.12493 0.15509 0.00000 0.00000 0.00000 68 5S -0.05356 -0.06071 0.00000 0.00000 0.00000 69 5PX 0.00000 0.00000 -0.01111 0.00000 0.00000 70 5PY 0.00000 0.00000 0.00000 -0.01111 -0.04867 71 5PZ 0.00125 0.00161 0.00000 0.00000 0.00000 72 6D 0 0.00710 0.00985 0.00000 0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00728 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00728 -0.00601 75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00753 0.01364 0.00000 0.00000 0.00000 78 7D+1 0.00000 0.00000 0.03002 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.03002 -0.01647 80 7D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (PIG)--O (SGG)--V (PIU)--V (PIU)--V (SGU)--V Eigenvalues -- -0.38545 -0.01915 0.01864 0.01864 0.05184 1 1 C 1S 0.00000 -0.01403 0.00000 0.00000 0.00000 2 2S 0.00000 -0.02309 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.25584 0.00000 4 2PY 0.00000 0.00000 0.25584 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01432 6 3S 0.00000 0.01420 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.40362 0.00000 8 3PY 0.00000 0.00000 0.40362 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.12467 10 4S 0.00000 0.75468 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.70792 0.00000 12 4PY 0.00000 0.00000 0.70792 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -1.26483 14 5S 0.00000 1.79798 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.41596 0.00000 16 5PY 0.00000 0.00000 0.41596 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 -2.26696 18 6D 0 0.00000 -0.03228 0.00000 0.00000 0.00000 19 6D+1 0.03612 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 -0.04234 0.00000 0.00000 0.00000 24 7D+1 0.07020 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 0.00000 0.02865 0.00000 0.00000 -0.01526 29 2S 0.00000 0.04800 0.00000 0.00000 -0.02493 30 2PX 0.21922 0.00000 0.00000 -0.17123 0.00000 31 2PY 0.00000 0.00000 -0.17123 0.00000 0.00000 32 2PZ 0.00000 0.05370 0.00000 0.00000 0.02795 33 3S 0.00000 -0.17046 0.00000 0.00000 0.06610 34 3PX 0.32057 0.00000 0.00000 -0.25217 0.00000 35 3PY 0.00000 0.00000 -0.25217 0.00000 0.00000 36 3PZ 0.00000 0.08351 0.00000 0.00000 0.04482 37 4S 0.00000 -0.25951 0.00000 0.00000 0.52273 38 4PX 0.25931 0.00000 0.00000 -0.33266 0.00000 39 4PY 0.00000 0.00000 -0.33266 0.00000 0.00000 40 4PZ 0.00000 0.10664 0.00000 0.00000 -0.22904 41 5S 0.00000 -0.67109 0.00000 0.00000 2.43786 42 5PX 0.04867 0.00000 0.00000 -0.30920 0.00000 43 5PY 0.00000 0.00000 -0.30920 0.00000 0.00000 44 5PZ 0.00000 0.16503 0.00000 0.00000 -0.35765 45 6D 0 0.00000 -0.00203 0.00000 0.00000 -0.00260 46 6D+1 -0.00601 0.00000 0.00000 -0.00621 0.00000 47 6D-1 0.00000 0.00000 -0.00621 0.00000 0.00000 48 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 -0.00731 0.00000 0.00000 0.02227 51 7D+1 -0.01647 0.00000 0.00000 -0.01468 0.00000 52 7D-1 0.00000 0.00000 -0.01468 0.00000 0.00000 53 7D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 O 1S 0.00000 0.02865 0.00000 0.00000 0.01526 56 2S 0.00000 0.04800 0.00000 0.00000 0.02493 57 2PX -0.21922 0.00000 0.00000 -0.17123 0.00000 58 2PY 0.00000 0.00000 -0.17123 0.00000 0.00000 59 2PZ 0.00000 -0.05370 0.00000 0.00000 0.02795 60 3S 0.00000 -0.17046 0.00000 0.00000 -0.06610 61 3PX -0.32057 0.00000 0.00000 -0.25217 0.00000 62 3PY 0.00000 0.00000 -0.25217 0.00000 0.00000 63 3PZ 0.00000 -0.08351 0.00000 0.00000 0.04482 64 4S 0.00000 -0.25951 0.00000 0.00000 -0.52273 65 4PX -0.25931 0.00000 0.00000 -0.33266 0.00000 66 4PY 0.00000 0.00000 -0.33266 0.00000 0.00000 67 4PZ 0.00000 -0.10664 0.00000 0.00000 -0.22904 68 5S 0.00000 -0.67109 0.00000 0.00000 -2.43786 69 5PX -0.04867 0.00000 0.00000 -0.30920 0.00000 70 5PY 0.00000 0.00000 -0.30920 0.00000 0.00000 71 5PZ 0.00000 -0.16503 0.00000 0.00000 -0.35765 72 6D 0 0.00000 -0.00203 0.00000 0.00000 0.00260 73 6D+1 -0.00601 0.00000 0.00000 0.00621 0.00000 74 6D-1 0.00000 0.00000 0.00621 0.00000 0.00000 75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00000 -0.00731 0.00000 0.00000 -0.02227 78 7D+1 -0.01647 0.00000 0.00000 0.01468 0.00000 79 7D-1 0.00000 0.00000 0.01468 0.00000 0.00000 80 7D+2 0.00000 -0.00000 0.00000 0.00000 -0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (PIU)--V (PIU)--V (SGG)--V (SGG)--V (PIG)--V Eigenvalues -- 0.05386 0.05386 0.13492 0.17602 0.18613 1 1 C 1S 0.00000 0.00000 0.02258 -0.04590 0.00000 2 2S 0.00000 0.00000 0.04166 -0.07751 0.00000 3 2PX 0.00000 -0.11157 0.00000 0.00000 0.00000 4 2PY -0.11157 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.21671 0.14164 0.00000 7 3PX 0.00000 -0.16774 0.00000 0.00000 0.00000 8 3PY -0.16774 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 2.20169 2.56009 0.00000 11 4PX 0.00000 -0.26407 0.00000 0.00000 0.00000 12 4PY -0.26407 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00000 0.00000 2.71897 -1.74151 0.00000 15 5PX 0.00000 1.38668 0.00000 0.00000 0.00000 16 5PY 1.38668 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.04643 -0.02727 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01050 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.27489 0.17922 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.05683 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 -0.00000 -0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 0.00000 0.00000 -0.01922 0.02823 0.00000 29 2S 0.00000 0.00000 -0.03128 0.04649 0.00000 30 2PX 0.00000 -0.00051 0.00000 0.00000 -0.07959 31 2PY -0.00051 0.00000 0.00000 0.00000 0.00000 32 2PZ 0.00000 0.00000 -0.11812 0.03212 0.00000 33 3S 0.00000 0.00000 0.09065 -0.14131 0.00000 34 3PX 0.00000 -0.01537 0.00000 0.00000 -0.08034 35 3PY -0.01537 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00000 0.00000 -0.15635 0.10309 0.00000 37 4S 0.00000 0.00000 -0.01517 -1.02717 0.00000 38 4PX 0.00000 0.07309 0.00000 0.00000 -0.38304 39 4PY 0.07309 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.00000 0.00000 0.01035 0.16122 0.00000 41 5S 0.00000 0.00000 -2.26112 0.88942 0.00000 42 5PX 0.00000 -0.21356 0.00000 0.00000 1.17886 43 5PY -0.21356 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.00000 0.00000 1.07152 0.83099 0.00000 45 6D 0 0.00000 0.00000 0.00522 0.00225 0.00000 46 6D+1 0.00000 0.00361 0.00000 0.00000 0.00144 47 6D-1 0.00361 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00000 -0.00773 0.01106 0.00000 51 7D+1 0.00000 0.01267 0.00000 0.00000 0.03272 52 7D-1 0.01267 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00000 -0.00000 -0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 O 1S 0.00000 0.00000 -0.01922 0.02823 0.00000 56 2S 0.00000 0.00000 -0.03128 0.04649 0.00000 57 2PX 0.00000 -0.00051 0.00000 0.00000 0.07959 58 2PY -0.00051 0.00000 0.00000 0.00000 0.00000 59 2PZ 0.00000 0.00000 0.11812 -0.03212 0.00000 60 3S 0.00000 0.00000 0.09065 -0.14131 0.00000 61 3PX 0.00000 -0.01537 0.00000 0.00000 0.08034 62 3PY -0.01537 0.00000 0.00000 0.00000 0.00000 63 3PZ 0.00000 0.00000 0.15635 -0.10309 0.00000 64 4S 0.00000 0.00000 -0.01517 -1.02717 0.00000 65 4PX 0.00000 0.07309 0.00000 0.00000 0.38304 66 4PY 0.07309 0.00000 0.00000 0.00000 0.00000 67 4PZ 0.00000 0.00000 -0.01035 -0.16122 0.00000 68 5S 0.00000 0.00000 -2.26112 0.88942 0.00000 69 5PX 0.00000 -0.21356 0.00000 0.00000 -1.17886 70 5PY -0.21356 0.00000 0.00000 0.00000 0.00000 71 5PZ 0.00000 0.00000 -1.07152 -0.83099 0.00000 72 6D 0 0.00000 0.00000 0.00522 0.00225 0.00000 73 6D+1 0.00000 -0.00361 0.00000 0.00000 0.00144 74 6D-1 -0.00361 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00000 0.00000 -0.00773 0.01106 0.00000 78 7D+1 0.00000 -0.01267 0.00000 0.00000 0.03272 79 7D-1 -0.01267 0.00000 0.00000 0.00000 0.00000 80 7D+2 0.00000 0.00000 -0.00000 -0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIG)--V (SGU)--V (PIU)--V (PIU)--V (SGU)--V Eigenvalues -- 0.18613 0.23590 0.25578 0.25578 0.27854 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.04327 0.00000 4 2PY 0.00000 0.00000 0.04327 0.00000 0.00000 5 2PZ 0.00000 -0.05997 0.00000 0.00000 0.02887 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.00987 0.00000 8 3PY 0.00000 0.00000 -0.00987 0.00000 0.00000 9 3PZ 0.00000 -0.06001 0.00000 0.00000 -0.30023 10 4S 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.46726 0.00000 12 4PY 0.00000 0.00000 0.46726 0.00000 0.00000 13 4PZ 0.00000 -2.50722 0.00000 0.00000 -3.40261 14 5S 0.00000 0.00000 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 2.19654 0.00000 16 5PY 0.00000 0.00000 2.19654 0.00000 0.00000 17 5PZ 0.00000 0.72757 0.00000 0.00000 -3.41413 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 -0.01050 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.05683 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 0.00000 0.00297 0.00000 0.00000 0.02863 29 2S 0.00000 0.00670 0.00000 0.00000 0.04939 30 2PX 0.00000 0.00000 0.00000 0.08489 0.00000 31 2PY -0.07959 0.00000 0.08489 0.00000 0.00000 32 2PZ 0.00000 0.01114 0.00000 0.00000 -0.04578 33 3S 0.00000 -0.06465 0.00000 0.00000 -0.23213 34 3PX 0.00000 0.00000 0.00000 0.09035 0.00000 35 3PY -0.08034 0.00000 0.09035 0.00000 0.00000 36 3PZ 0.00000 0.02312 0.00000 0.00000 -0.03069 37 4S 0.00000 0.57299 0.00000 0.00000 0.52896 38 4PX 0.00000 0.00000 0.00000 0.35795 0.00000 39 4PY -0.38304 0.00000 0.35795 0.00000 0.00000 40 4PZ 0.00000 -0.21910 0.00000 0.00000 -0.94514 41 5S 0.00000 4.16832 0.00000 0.00000 6.68874 42 5PX 0.00000 0.00000 0.00000 -1.92638 0.00000 43 5PY 1.17886 0.00000 -1.92638 0.00000 0.00000 44 5PZ 0.00000 -3.07023 0.00000 0.00000 -0.35952 45 6D 0 0.00000 -0.00652 0.00000 0.00000 -0.00529 46 6D+1 0.00000 0.00000 0.00000 -0.00342 0.00000 47 6D-1 0.00144 0.00000 -0.00342 0.00000 0.00000 48 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 -0.01857 0.00000 0.00000 0.07315 51 7D+1 0.00000 0.00000 0.00000 -0.01917 0.00000 52 7D-1 0.03272 0.00000 -0.01917 0.00000 0.00000 53 7D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 O 1S 0.00000 -0.00297 0.00000 0.00000 -0.02863 56 2S 0.00000 -0.00670 0.00000 0.00000 -0.04939 57 2PX 0.00000 0.00000 0.00000 0.08489 0.00000 58 2PY 0.07959 0.00000 0.08489 0.00000 0.00000 59 2PZ 0.00000 0.01114 0.00000 0.00000 -0.04578 60 3S 0.00000 0.06465 0.00000 0.00000 0.23213 61 3PX 0.00000 0.00000 0.00000 0.09035 0.00000 62 3PY 0.08034 0.00000 0.09035 0.00000 0.00000 63 3PZ 0.00000 0.02312 0.00000 0.00000 -0.03069 64 4S 0.00000 -0.57299 0.00000 0.00000 -0.52896 65 4PX 0.00000 0.00000 0.00000 0.35795 0.00000 66 4PY 0.38304 0.00000 0.35795 0.00000 0.00000 67 4PZ 0.00000 -0.21910 0.00000 0.00000 -0.94514 68 5S 0.00000 -4.16832 0.00000 0.00000 -6.68874 69 5PX 0.00000 0.00000 0.00000 -1.92638 0.00000 70 5PY -1.17886 0.00000 -1.92638 0.00000 0.00000 71 5PZ 0.00000 -3.07023 0.00000 0.00000 -0.35952 72 6D 0 0.00000 0.00652 0.00000 0.00000 0.00529 73 6D+1 0.00000 0.00000 0.00000 0.00342 0.00000 74 6D-1 0.00144 0.00000 0.00342 0.00000 0.00000 75 6D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00000 0.01857 0.00000 0.00000 -0.07315 78 7D+1 0.00000 0.00000 0.00000 0.01917 0.00000 79 7D-1 0.03272 0.00000 0.01917 0.00000 0.00000 80 7D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (SGG)--V (PIU)--V (PIU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 0.32714 0.53598 0.53598 0.57029 0.57029 1 1 C 1S -0.06671 0.00000 0.00000 0.00000 -0.00000 2 2S -0.11629 0.00000 0.00000 0.00000 -0.00000 3 2PX 0.00000 0.00000 -0.23954 0.00000 0.00000 4 2PY 0.00000 -0.23954 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.29066 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.86473 0.00000 0.00000 8 3PY 0.00000 -0.86473 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 7.23938 0.00000 0.00000 0.00000 -0.00000 11 4PX 0.00000 0.00000 2.38591 0.00000 0.00000 12 4PY 0.00000 2.38591 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 3.64278 0.00000 0.00000 0.00000 -0.00000 15 5PX 0.00000 0.00000 0.19686 0.00000 0.00000 16 5PY 0.00000 0.19686 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 -0.04080 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.01305 22 6D-2 0.00000 0.00000 0.00000 0.01305 0.00000 23 7D 0 0.30412 0.00000 0.00000 0.00000 -0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 -0.00000 0.00000 0.00000 0.00000 0.94619 27 7D-2 0.00000 0.00000 0.00000 0.94619 0.00000 28 2 O 1S 0.00383 0.00000 0.00000 0.00000 0.00000 29 2S 0.00802 0.00000 0.00000 0.00000 0.00000 30 2PX 0.00000 0.00000 0.01876 0.00000 0.00000 31 2PY 0.00000 0.01876 0.00000 0.00000 0.00000 32 2PZ 0.14461 0.00000 0.00000 0.00000 0.00000 33 3S -0.05068 0.00000 0.00000 0.00000 -0.00000 34 3PX 0.00000 0.00000 0.05419 0.00000 0.00000 35 3PY 0.00000 0.05419 0.00000 0.00000 0.00000 36 3PZ 0.21823 0.00000 0.00000 0.00000 -0.00000 37 4S -0.60713 0.00000 0.00000 0.00000 0.00000 38 4PX 0.00000 0.00000 -0.20633 0.00000 0.00000 39 4PY 0.00000 -0.20633 0.00000 0.00000 0.00000 40 4PZ 1.02384 0.00000 0.00000 0.00000 -0.00000 41 5S -4.82411 0.00000 0.00000 0.00000 0.00000 42 5PX 0.00000 0.00000 -0.89396 0.00000 0.00000 43 5PY 0.00000 -0.89396 0.00000 0.00000 0.00000 44 5PZ 1.13327 0.00000 0.00000 0.00000 -0.00000 45 6D 0 0.00792 0.00000 0.00000 0.00000 -0.00000 46 6D+1 0.00000 0.00000 0.00079 0.00000 0.00000 47 6D-1 0.00000 0.00079 0.00000 0.00000 0.00000 48 6D+2 0.00000 0.00000 0.00000 0.00000 0.00835 49 6D-2 0.00000 0.00000 0.00000 0.00835 0.00000 50 7D 0 -0.01995 0.00000 0.00000 0.00000 0.00000 51 7D+1 0.00000 0.00000 0.02701 0.00000 0.00000 52 7D-1 0.00000 0.02701 0.00000 0.00000 0.00000 53 7D+2 -0.00000 0.00000 0.00000 0.00000 0.07247 54 7D-2 0.00000 0.00000 0.00000 0.07247 0.00000 55 3 O 1S 0.00383 0.00000 0.00000 0.00000 0.00000 56 2S 0.00802 0.00000 0.00000 0.00000 0.00000 57 2PX 0.00000 0.00000 0.01876 0.00000 0.00000 58 2PY 0.00000 0.01876 0.00000 0.00000 0.00000 59 2PZ -0.14461 0.00000 0.00000 0.00000 -0.00000 60 3S -0.05068 0.00000 0.00000 0.00000 -0.00000 61 3PX 0.00000 0.00000 0.05419 0.00000 0.00000 62 3PY 0.00000 0.05419 0.00000 0.00000 0.00000 63 3PZ -0.21823 0.00000 0.00000 0.00000 0.00000 64 4S -0.60713 0.00000 0.00000 0.00000 0.00000 65 4PX 0.00000 0.00000 -0.20633 0.00000 0.00000 66 4PY 0.00000 -0.20633 0.00000 0.00000 0.00000 67 4PZ -1.02384 0.00000 0.00000 0.00000 0.00000 68 5S -4.82411 0.00000 0.00000 0.00000 0.00000 69 5PX 0.00000 0.00000 -0.89396 0.00000 0.00000 70 5PY 0.00000 -0.89396 0.00000 0.00000 0.00000 71 5PZ -1.13327 0.00000 0.00000 0.00000 0.00000 72 6D 0 0.00792 0.00000 0.00000 0.00000 -0.00000 73 6D+1 0.00000 0.00000 -0.00079 0.00000 0.00000 74 6D-1 0.00000 -0.00079 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00835 76 6D-2 0.00000 0.00000 0.00000 0.00835 0.00000 77 7D 0 -0.01995 0.00000 0.00000 0.00000 0.00000 78 7D+1 0.00000 0.00000 -0.02701 0.00000 0.00000 79 7D-1 0.00000 -0.02701 0.00000 0.00000 0.00000 80 7D+2 -0.00000 0.00000 0.00000 0.00000 0.07247 81 7D-2 0.00000 0.00000 0.00000 0.07247 0.00000 31 32 33 34 35 (SGU)--V (SGG)--V (SGU)--V (PIG)--V (PIG)--V Eigenvalues -- 0.66474 0.70155 0.84801 0.92651 0.92651 1 1 C 1S 0.00000 0.09955 0.00000 0.00000 0.00000 2 2S 0.00000 0.17674 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.15790 0.00000 0.37189 0.00000 0.00000 6 3S 0.00000 -1.70860 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.12394 0.00000 1.57129 0.00000 0.00000 10 4S 0.00000 18.00371 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 9.83487 0.00000 6.33213 0.00000 0.00000 14 5S 0.00000 2.07724 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 1.00685 0.00000 1.46486 0.00000 0.00000 18 6D 0 0.00000 -0.00155 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 -0.03181 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 -0.03181 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 2.54133 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 -1.61642 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 -1.61642 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 0.01555 -0.01643 0.05077 0.00000 0.00000 29 2S 0.02228 -0.02756 0.08566 0.00000 0.00000 30 2PX 0.00000 0.00000 0.00000 -0.04417 0.00000 31 2PY 0.00000 0.00000 0.00000 0.00000 -0.04417 32 2PZ -0.00034 -0.08127 0.12403 0.00000 0.00000 33 3S 0.04972 0.11847 -0.22892 0.00000 0.00000 34 3PX 0.00000 0.00000 0.00000 -0.20114 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 -0.20114 36 3PZ 0.00700 0.10051 0.18887 0.00000 0.00000 37 4S -3.58207 -5.17874 -3.27542 0.00000 0.00000 38 4PX 0.00000 0.00000 0.00000 1.68787 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 1.68787 40 4PZ 1.05575 2.44800 2.15537 0.00000 0.00000 41 5S -8.46672 -5.03841 -4.97963 0.00000 0.00000 42 5PX 0.00000 0.00000 0.00000 -0.67244 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 -0.67244 44 5PZ 2.85446 1.88206 0.46917 0.00000 0.00000 45 6D 0 -0.01161 -0.00041 0.02853 0.00000 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.03481 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.03481 48 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 -0.12237 -0.19477 -0.03556 0.00000 0.00000 51 7D+1 0.00000 0.00000 0.00000 -0.00840 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 -0.00840 53 7D+2 -0.00000 -0.00000 -0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 O 1S -0.01555 -0.01643 -0.05077 0.00000 0.00000 56 2S -0.02228 -0.02756 -0.08566 0.00000 0.00000 57 2PX 0.00000 0.00000 0.00000 0.04417 0.00000 58 2PY 0.00000 0.00000 0.00000 0.00000 0.04417 59 2PZ -0.00034 0.08127 0.12403 0.00000 0.00000 60 3S -0.04972 0.11847 0.22892 0.00000 0.00000 61 3PX 0.00000 0.00000 0.00000 0.20114 0.00000 62 3PY 0.00000 0.00000 0.00000 0.00000 0.20114 63 3PZ 0.00700 -0.10051 0.18887 0.00000 0.00000 64 4S 3.58207 -5.17874 3.27542 0.00000 0.00000 65 4PX 0.00000 0.00000 0.00000 -1.68787 0.00000 66 4PY 0.00000 0.00000 0.00000 0.00000 -1.68787 67 4PZ 1.05575 -2.44800 2.15537 0.00000 0.00000 68 5S 8.46672 -5.03841 4.97963 0.00000 0.00000 69 5PX 0.00000 0.00000 0.00000 0.67244 0.00000 70 5PY 0.00000 0.00000 0.00000 0.00000 0.67244 71 5PZ 2.85446 -1.88206 0.46917 0.00000 0.00000 72 6D 0 0.01161 -0.00041 -0.02853 0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.03481 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.03481 75 6D+2 -0.00000 0.00000 -0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.12237 -0.19477 0.03556 0.00000 0.00000 78 7D+1 0.00000 0.00000 0.00000 -0.00840 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 -0.00840 80 7D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 (SGG)--V (PIG)--V (PIG)--V (PIU)--V (PIU)--V Eigenvalues -- 0.95325 0.99683 0.99683 1.09192 1.09192 1 1 C 1S -0.04404 0.00000 0.00000 0.00000 0.00000 2 2S -0.11463 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.00265 4 2PY 0.00000 0.00000 0.00000 -0.00265 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 1.26017 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.20027 8 3PY 0.00000 0.00000 0.00000 -0.20027 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 9.31449 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.18722 12 4PY 0.00000 0.00000 0.00000 -0.18722 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.91603 0.00000 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 1.03766 16 5PY 0.00000 0.00000 0.00000 1.03766 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.05133 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00898 0.00000 0.00000 20 6D-1 0.00000 0.00898 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 1.63111 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.58762 0.00000 0.00000 25 7D-1 0.00000 0.58762 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 0.00996 0.00000 0.00000 0.00000 0.00000 29 2S 0.01499 0.00000 0.00000 0.00000 0.00000 30 2PX 0.00000 0.00000 -0.19244 0.00000 -0.17313 31 2PY 0.00000 -0.19244 0.00000 -0.17313 0.00000 32 2PZ -0.10283 0.00000 0.00000 0.00000 0.00000 33 3S 0.02875 0.00000 0.00000 0.00000 0.00000 34 3PX 0.00000 0.00000 -0.55769 0.00000 -0.59005 35 3PY 0.00000 -0.55769 0.00000 -0.59005 0.00000 36 3PZ -0.27120 0.00000 0.00000 0.00000 0.00000 37 4S -3.71877 0.00000 0.00000 0.00000 0.00000 38 4PX 0.00000 0.00000 0.65993 0.00000 1.47839 39 4PY 0.00000 0.65993 0.00000 1.47839 0.00000 40 4PZ 3.06220 0.00000 0.00000 0.00000 0.00000 41 5S -2.41564 0.00000 0.00000 0.00000 0.00000 42 5PX 0.00000 0.00000 -0.50983 0.00000 -1.16454 43 5PY 0.00000 -0.50983 0.00000 -1.16454 0.00000 44 5PZ 0.13665 0.00000 0.00000 0.00000 0.00000 45 6D 0 0.03097 0.00000 0.00000 0.00000 0.00000 46 6D+1 0.00000 0.00000 -0.00498 0.00000 0.01075 47 6D-1 0.00000 -0.00498 0.00000 0.01075 0.00000 48 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 -0.03672 0.00000 0.00000 0.00000 0.00000 51 7D+1 0.00000 0.00000 -0.08482 0.00000 0.08429 52 7D-1 0.00000 -0.08482 0.00000 0.08429 0.00000 53 7D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 O 1S 0.00996 0.00000 0.00000 0.00000 0.00000 56 2S 0.01499 0.00000 0.00000 0.00000 0.00000 57 2PX 0.00000 0.00000 0.19244 0.00000 -0.17313 58 2PY 0.00000 0.19244 0.00000 -0.17313 0.00000 59 2PZ 0.10283 0.00000 0.00000 0.00000 0.00000 60 3S 0.02875 0.00000 0.00000 0.00000 0.00000 61 3PX 0.00000 0.00000 0.55769 0.00000 -0.59005 62 3PY 0.00000 0.55769 0.00000 -0.59005 0.00000 63 3PZ 0.27120 0.00000 0.00000 0.00000 0.00000 64 4S -3.71877 0.00000 0.00000 0.00000 0.00000 65 4PX 0.00000 0.00000 -0.65993 0.00000 1.47839 66 4PY 0.00000 -0.65993 0.00000 1.47839 0.00000 67 4PZ -3.06220 0.00000 0.00000 0.00000 0.00000 68 5S -2.41564 0.00000 0.00000 0.00000 0.00000 69 5PX 0.00000 0.00000 0.50983 0.00000 -1.16454 70 5PY 0.00000 0.50983 0.00000 -1.16454 0.00000 71 5PZ -0.13665 0.00000 0.00000 0.00000 0.00000 72 6D 0 0.03097 0.00000 0.00000 0.00000 0.00000 73 6D+1 0.00000 0.00000 -0.00498 0.00000 -0.01075 74 6D-1 0.00000 -0.00498 0.00000 -0.01075 0.00000 75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 -0.03672 0.00000 0.00000 0.00000 0.00000 78 7D+1 0.00000 0.00000 -0.08482 0.00000 -0.08429 79 7D-1 0.00000 -0.08482 0.00000 -0.08429 0.00000 80 7D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 (SGU)--V (SGG)--V (DLTU)-- (DLTU)-- (DLTG)-- Eigenvalues -- 1.12350 1.27914 1.39875 1.39875 1.64690 1 1 C 1S 0.00000 -0.05078 0.00000 0.00000 0.00000 2 2S 0.00000 -0.10896 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.27390 0.00000 0.00000 -0.00000 0.00000 6 3S 0.00000 0.54532 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 1.02582 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 4.49226 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 5.22500 0.00000 0.00000 0.00000 0.00000 14 5S 0.00000 -1.58590 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 1.82785 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.01376 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00059 23 7D 0 0.00000 1.78948 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 -0.54370 28 2 O 1S 0.00607 -0.06051 0.00000 0.00000 0.00000 29 2S 0.00831 -0.11856 0.00000 0.00000 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 2PZ -0.22845 0.08956 0.00000 -0.00000 0.00000 33 3S 0.10554 0.87810 0.00000 -0.00000 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ -0.54371 0.45053 0.00000 -0.00000 0.00000 37 4S -2.47395 -4.45271 0.00000 -0.00000 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ 2.71870 0.65437 0.00000 0.00000 0.00000 41 5S -4.83848 1.38564 0.00000 -0.00000 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ -0.00323 0.13002 0.00000 0.00000 0.00000 45 6D 0 0.01634 0.00823 0.00000 0.00000 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00000 -0.00000 0.00000 0.00388 0.00000 49 6D-2 0.00000 0.00000 0.00388 0.00000 0.00974 50 7D 0 -0.29644 0.12096 0.00000 -0.00000 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 -0.00000 -0.00000 0.00000 0.70603 0.00000 54 7D-2 0.00000 0.00000 0.70603 0.00000 0.76545 55 3 O 1S -0.00607 -0.06051 0.00000 -0.00000 0.00000 56 2S -0.00831 -0.11856 0.00000 -0.00000 0.00000 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PZ -0.22845 -0.08956 0.00000 -0.00000 0.00000 60 3S -0.10554 0.87810 0.00000 0.00000 0.00000 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 3PZ -0.54371 -0.45053 0.00000 -0.00000 0.00000 64 4S 2.47395 -4.45271 0.00000 0.00000 0.00000 65 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4PZ 2.71870 -0.65437 0.00000 0.00000 0.00000 68 5S 4.83848 1.38564 0.00000 0.00000 0.00000 69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 5PZ -0.00323 -0.13002 0.00000 0.00000 0.00000 72 6D 0 -0.01634 0.00823 0.00000 -0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 -0.00000 -0.00000 0.00000 -0.00388 0.00000 76 6D-2 0.00000 0.00000 -0.00388 0.00000 0.00974 77 7D 0 0.29644 0.12096 0.00000 0.00000 0.00000 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 0.00000 -0.00000 0.00000 -0.70603 0.00000 81 7D-2 0.00000 0.00000 -0.70603 0.00000 0.76545 46 47 48 49 50 (DLTG)-- (SGU)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 1.64690 1.82992 1.89111 1.89111 2.01205 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.08972 2 2S 0.00000 0.00000 0.00000 0.00000 -0.18514 3 2PX 0.00000 0.00000 0.29533 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.29533 0.00000 5 2PZ 0.00000 -0.07455 0.00000 0.00000 0.00000 6 3S -0.00000 0.00000 0.00000 0.00000 0.76065 7 3PX 0.00000 0.00000 0.43056 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.43056 0.00000 9 3PZ 0.00000 0.57156 0.00000 0.00000 0.00000 10 4S -0.00000 0.00000 0.00000 0.00000 15.89503 11 4PX 0.00000 0.00000 0.63761 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.63761 0.00000 13 4PZ 0.00000 10.07426 0.00000 0.00000 0.00000 14 5S 0.00000 0.00000 0.00000 0.00000 1.15091 15 5PX 0.00000 0.00000 -0.06406 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 -0.06406 0.00000 17 5PZ 0.00000 0.44305 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 -0.10324 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00059 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00000 0.00000 0.00000 0.00000 4.95164 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 -0.54370 0.00000 0.00000 0.00000 -0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S -0.00000 -0.08006 0.00000 0.00000 0.05292 29 2S -0.00000 -0.16831 0.00000 0.00000 0.11206 30 2PX 0.00000 0.00000 0.04770 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 0.04770 0.00000 32 2PZ -0.00000 -0.04313 0.00000 0.00000 0.11378 33 3S 0.00000 1.64130 0.00000 0.00000 -1.06736 34 3PX 0.00000 0.00000 0.11920 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.11920 0.00000 36 3PZ -0.00000 -0.08686 0.00000 0.00000 0.63771 37 4S 0.00000 -6.88971 0.00000 0.00000 -6.35365 38 4PX 0.00000 0.00000 -0.56080 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 -0.56080 0.00000 40 4PZ -0.00000 2.07247 0.00000 0.00000 2.61974 41 5S 0.00000 -5.26621 0.00000 0.00000 -3.29010 42 5PX 0.00000 0.00000 -0.03326 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 -0.03326 0.00000 44 5PZ -0.00000 1.60683 0.00000 0.00000 1.10406 45 6D 0 0.00000 0.01984 0.00000 0.00000 -0.00356 46 6D+1 0.00000 0.00000 0.01903 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.01903 0.00000 48 6D+2 0.00974 0.00000 0.00000 0.00000 -0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.21168 0.00000 0.00000 -0.41938 51 7D+1 0.00000 0.00000 0.83778 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.83778 0.00000 53 7D+2 0.76545 -0.00000 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 O 1S -0.00000 0.08006 0.00000 0.00000 0.05292 56 2S -0.00000 0.16831 0.00000 0.00000 0.11206 57 2PX 0.00000 0.00000 0.04770 0.00000 0.00000 58 2PY 0.00000 0.00000 0.00000 0.04770 0.00000 59 2PZ 0.00000 -0.04313 0.00000 0.00000 -0.11378 60 3S 0.00000 -1.64130 0.00000 0.00000 -1.06736 61 3PX 0.00000 0.00000 0.11920 0.00000 0.00000 62 3PY 0.00000 0.00000 0.00000 0.11920 0.00000 63 3PZ 0.00000 -0.08686 0.00000 0.00000 -0.63771 64 4S 0.00000 6.88971 0.00000 0.00000 -6.35365 65 4PX 0.00000 0.00000 -0.56080 0.00000 0.00000 66 4PY 0.00000 0.00000 0.00000 -0.56080 0.00000 67 4PZ 0.00000 2.07247 0.00000 0.00000 -2.61974 68 5S 0.00000 5.26621 0.00000 0.00000 -3.29010 69 5PX 0.00000 0.00000 -0.03326 0.00000 0.00000 70 5PY 0.00000 0.00000 0.00000 -0.03326 0.00000 71 5PZ 0.00000 1.60683 0.00000 0.00000 -1.10406 72 6D 0 0.00000 -0.01984 0.00000 0.00000 -0.00356 73 6D+1 0.00000 0.00000 -0.01903 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 -0.01903 0.00000 75 6D+2 0.00974 -0.00000 0.00000 0.00000 -0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00000 -0.21168 0.00000 0.00000 -0.41938 78 7D+1 0.00000 0.00000 -0.83778 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 -0.83778 0.00000 80 7D+2 0.76545 0.00000 0.00000 0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 (PIG)--V (PIG)--V (SGG)--V (SGU)--V (PIU)--V Eigenvalues -- 2.35504 2.35504 2.52830 2.63767 2.72732 1 1 C 1S 0.00000 0.00000 -0.04051 0.00000 0.00000 2 2S 0.00000 0.00000 -0.16863 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -1.31408 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.44499 0.00000 6 3S 0.00000 0.00000 3.16804 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 1.96727 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 3.73621 0.00000 10 4S 0.00000 0.00000 2.12155 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.97146 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 8.66792 0.00000 14 5S 0.00000 0.00000 0.18170 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 -0.13310 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 1.11804 0.00000 18 6D 0 0.00000 0.00000 0.01471 0.00000 0.00000 19 6D+1 -0.29124 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 -0.29124 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 -0.49315 0.00000 0.00000 24 7D+1 2.86396 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 2.86396 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 0.00000 0.00000 -0.03934 -0.02814 0.00000 29 2S 0.00000 0.00000 -0.08679 -0.06914 0.00000 30 2PX -0.01655 0.00000 0.00000 0.00000 0.00363 31 2PY 0.00000 -0.01655 0.00000 0.00000 0.00000 32 2PZ 0.00000 0.00000 -0.01395 0.14475 0.00000 33 3S 0.00000 0.00000 1.04073 1.14895 0.00000 34 3PX -0.07025 0.00000 0.00000 0.00000 -0.01811 35 3PY 0.00000 -0.07025 0.00000 0.00000 0.00000 36 3PZ 0.00000 0.00000 -0.22365 0.16428 0.00000 37 4S 0.00000 0.00000 -2.19271 -7.50719 0.00000 38 4PX -1.85395 0.00000 0.00000 0.00000 -0.28466 39 4PY 0.00000 -1.85395 0.00000 0.00000 0.00000 40 4PZ 0.00000 0.00000 1.99407 3.94740 0.00000 41 5S 0.00000 0.00000 -0.51842 -5.16405 0.00000 42 5PX 0.35280 0.00000 0.00000 0.00000 0.40913 43 5PY 0.00000 0.35280 0.00000 0.00000 0.00000 44 5PZ 0.00000 0.00000 -0.10306 0.79410 0.00000 45 6D 0 0.00000 0.00000 -0.02249 0.00871 0.00000 46 6D+1 0.02505 0.00000 0.00000 0.00000 -0.00151 47 6D-1 0.00000 0.02505 0.00000 0.00000 0.00000 48 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00000 -1.11285 -1.44732 0.00000 51 7D+1 1.17225 0.00000 0.00000 0.00000 0.31899 52 7D-1 0.00000 1.17225 0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 O 1S 0.00000 0.00000 -0.03934 0.02814 0.00000 56 2S 0.00000 0.00000 -0.08679 0.06914 0.00000 57 2PX 0.01655 0.00000 0.00000 0.00000 0.00363 58 2PY 0.00000 0.01655 0.00000 0.00000 0.00000 59 2PZ 0.00000 0.00000 0.01395 0.14475 0.00000 60 3S 0.00000 0.00000 1.04073 -1.14895 0.00000 61 3PX 0.07025 0.00000 0.00000 0.00000 -0.01811 62 3PY 0.00000 0.07025 0.00000 0.00000 0.00000 63 3PZ 0.00000 0.00000 0.22365 0.16428 0.00000 64 4S 0.00000 0.00000 -2.19271 7.50719 0.00000 65 4PX 1.85395 0.00000 0.00000 0.00000 -0.28466 66 4PY 0.00000 1.85395 0.00000 0.00000 0.00000 67 4PZ 0.00000 0.00000 -1.99407 3.94740 0.00000 68 5S 0.00000 0.00000 -0.51842 5.16405 0.00000 69 5PX -0.35280 0.00000 0.00000 0.00000 0.40913 70 5PY 0.00000 -0.35280 0.00000 0.00000 0.00000 71 5PZ 0.00000 0.00000 0.10306 0.79410 0.00000 72 6D 0 0.00000 0.00000 -0.02249 -0.00871 0.00000 73 6D+1 0.02505 0.00000 0.00000 0.00000 0.00151 74 6D-1 0.00000 0.02505 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00000 0.00000 -1.11285 1.44732 0.00000 78 7D+1 1.17225 0.00000 0.00000 0.00000 -0.31899 79 7D-1 0.00000 1.17225 0.00000 0.00000 0.00000 80 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 (PIU)--V (DLTG)-- (DLTG)-- (PIG)--V (PIG)--V Eigenvalues -- 2.72732 3.11194 3.11194 3.35412 3.35412 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -1.31408 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 1.96727 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 -0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY -0.97146 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00000 0.00000 -0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY -0.13310 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 1.13025 20 6D-1 0.00000 0.00000 0.00000 1.13025 0.00000 21 6D+2 0.00000 0.00000 1.12586 0.00000 0.00000 22 6D-2 0.00000 1.12586 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 -0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.06900 25 7D-1 0.00000 0.00000 0.00000 0.06900 0.00000 26 7D+2 0.00000 0.00000 -0.54549 0.00000 0.00000 27 7D-2 0.00000 -0.54549 0.00000 0.00000 0.00000 28 2 O 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 29 2S 0.00000 0.00000 -0.00000 0.00000 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00000 -0.18361 31 2PY 0.00363 0.00000 0.00000 -0.18361 0.00000 32 2PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 33 3S 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.13874 35 3PY -0.01811 0.00000 0.00000 0.13874 0.00000 36 3PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 37 4S 0.00000 0.00000 0.00000 0.00000 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 -0.36278 39 4PY -0.28466 0.00000 0.00000 -0.36278 0.00000 40 4PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 41 5S 0.00000 0.00000 0.00000 0.00000 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 0.12482 43 5PY 0.40913 0.00000 0.00000 0.12482 0.00000 44 5PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 45 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01792 47 6D-1 -0.00151 0.00000 0.00000 -0.01792 0.00000 48 6D+2 0.00000 0.00000 0.00582 0.00000 0.00000 49 6D-2 0.00000 0.00582 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.52492 52 7D-1 0.31899 0.00000 0.00000 0.52492 0.00000 53 7D+2 0.00000 0.00000 0.03054 0.00000 0.00000 54 7D-2 0.00000 0.03054 0.00000 0.00000 0.00000 55 3 O 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 56 2S 0.00000 0.00000 -0.00000 0.00000 0.00000 57 2PX 0.00000 0.00000 0.00000 0.00000 0.18361 58 2PY 0.00363 0.00000 0.00000 0.18361 0.00000 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00000 0.00000 0.00000 0.00000 0.00000 61 3PX 0.00000 0.00000 0.00000 0.00000 -0.13874 62 3PY -0.01811 0.00000 0.00000 -0.13874 0.00000 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S 0.00000 0.00000 0.00000 0.00000 0.00000 65 4PX 0.00000 0.00000 0.00000 0.00000 0.36278 66 4PY -0.28466 0.00000 0.00000 0.36278 0.00000 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S 0.00000 0.00000 0.00000 0.00000 0.00000 69 5PX 0.00000 0.00000 0.00000 0.00000 -0.12482 70 5PY 0.40913 0.00000 0.00000 -0.12482 0.00000 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01792 74 6D-1 0.00151 0.00000 0.00000 -0.01792 0.00000 75 6D+2 0.00000 0.00000 0.00582 0.00000 0.00000 76 6D-2 0.00000 0.00582 0.00000 0.00000 0.00000 77 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.52492 79 7D-1 -0.31899 0.00000 0.00000 0.52492 0.00000 80 7D+2 0.00000 0.00000 0.03054 0.00000 0.00000 81 7D-2 0.00000 0.03054 0.00000 0.00000 0.00000 61 62 63 64 65 (SGU)--V (SGG)--V (PIU)--V (PIU)--V (PIG)--V Eigenvalues -- 3.36897 3.87110 4.93951 4.93951 5.02404 1 1 C 1S 0.00000 0.02581 0.00000 0.00000 0.00000 2 2S 0.00000 0.08170 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00097 0.00000 4 2PY 0.00000 0.00000 0.00097 0.00000 0.00000 5 2PZ 1.43316 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -1.84611 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.02029 0.00000 8 3PY 0.00000 0.00000 0.02029 0.00000 0.00000 9 3PZ -5.67058 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 3.27245 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.20462 0.00000 12 4PY 0.00000 0.00000 0.20462 0.00000 0.00000 13 4PZ -5.11999 0.00000 0.00000 0.00000 0.00000 14 5S 0.00000 -0.14776 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 -0.38679 0.00000 16 5PY 0.00000 0.00000 -0.38679 0.00000 0.00000 17 5PZ -0.77803 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00000 -1.34396 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 -0.31359 21 6D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 1.91608 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 -0.25005 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S -0.00021 -0.01670 0.00000 0.00000 0.00000 29 2S -0.00224 -0.02041 0.00000 0.00000 0.00000 30 2PX 0.00000 0.00000 0.00000 -0.90445 0.00000 31 2PY 0.00000 0.00000 -0.90445 0.00000 -0.88591 32 2PZ -0.12485 -0.30690 0.00000 0.00000 0.00000 33 3S -0.36725 -0.29312 0.00000 0.00000 0.00000 34 3PX 0.00000 0.00000 0.00000 1.12483 0.00000 35 3PY 0.00000 0.00000 1.12483 0.00000 1.10014 36 3PZ -0.57782 0.10835 0.00000 0.00000 0.00000 37 4S 5.92097 -1.16549 0.00000 0.00000 0.00000 38 4PX 0.00000 0.00000 0.00000 -0.79706 0.00000 39 4PY 0.00000 0.00000 -0.79706 0.00000 -0.41107 40 4PZ -3.20114 -0.25460 0.00000 0.00000 0.00000 41 5S 2.37961 -0.16903 0.00000 0.00000 0.00000 42 5PX 0.00000 0.00000 0.00000 0.42082 0.00000 43 5PY 0.00000 0.00000 0.42082 0.00000 0.22442 44 5PZ 0.08795 0.24452 0.00000 0.00000 0.00000 45 6D 0 0.01053 -0.12916 0.00000 0.00000 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.02132 0.00000 47 6D-1 0.00000 0.00000 0.02132 0.00000 -0.03118 48 6D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.79279 0.73978 0.00000 0.00000 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.03158 0.00000 52 7D-1 0.00000 0.00000 0.03158 0.00000 -0.17619 53 7D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 O 1S 0.00021 -0.01670 0.00000 0.00000 0.00000 56 2S 0.00224 -0.02041 0.00000 0.00000 0.00000 57 2PX 0.00000 0.00000 0.00000 -0.90445 0.00000 58 2PY 0.00000 0.00000 -0.90445 0.00000 0.88591 59 2PZ -0.12485 0.30690 0.00000 0.00000 0.00000 60 3S 0.36725 -0.29312 0.00000 0.00000 0.00000 61 3PX 0.00000 0.00000 0.00000 1.12483 0.00000 62 3PY 0.00000 0.00000 1.12483 0.00000 -1.10014 63 3PZ -0.57782 -0.10835 0.00000 0.00000 0.00000 64 4S -5.92097 -1.16549 0.00000 0.00000 0.00000 65 4PX 0.00000 0.00000 0.00000 -0.79706 0.00000 66 4PY 0.00000 0.00000 -0.79706 0.00000 0.41107 67 4PZ -3.20114 0.25460 0.00000 0.00000 0.00000 68 5S -2.37961 -0.16903 0.00000 0.00000 0.00000 69 5PX 0.00000 0.00000 0.00000 0.42082 0.00000 70 5PY 0.00000 0.00000 0.42082 0.00000 -0.22442 71 5PZ 0.08795 -0.24452 0.00000 0.00000 0.00000 72 6D 0 -0.01053 -0.12916 0.00000 0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 -0.02132 0.00000 74 6D-1 0.00000 0.00000 -0.02132 0.00000 -0.03118 75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 -0.79279 0.73978 0.00000 0.00000 0.00000 78 7D+1 0.00000 0.00000 0.00000 -0.03158 0.00000 79 7D-1 0.00000 0.00000 -0.03158 0.00000 -0.17619 80 7D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 (PIG)--V (SGG)--V (SGU)--V (DLTU)-- (DLTU)-- Eigenvalues -- 5.02404 5.73773 5.91959 6.62041 6.62041 1 1 C 1S 0.00000 -0.09110 0.00000 0.00000 0.00000 2 2S 0.00000 -0.15285 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.13320 0.00000 0.00000 6 3S 0.00000 1.69808 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -3.32554 -0.00000 0.00000 10 4S 0.00000 3.60861 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 -2.67648 -0.00000 0.00000 14 5S 0.00000 -0.00008 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.01321 -0.00000 0.00000 18 6D 0 0.00000 0.76805 0.00000 0.00000 0.00000 19 6D+1 -0.31359 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.97327 0.00000 0.00000 0.00000 24 7D+1 -0.25005 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 0.00000 0.02109 -0.00336 0.00000 0.00000 29 2S 0.00000 0.03222 -0.00406 0.00000 0.00000 30 2PX -0.88591 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 2PZ 0.00000 -0.89744 0.91052 0.00000 0.00000 33 3S 0.00000 -0.08047 -0.26992 -0.00000 0.00000 34 3PX 1.10014 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00000 1.53036 -1.61706 -0.00000 0.00000 37 4S 0.00000 -2.27098 3.65409 0.00000 0.00000 38 4PX -0.41107 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.00000 0.51666 -1.20956 -0.00000 0.00000 41 5S 0.00000 -0.40425 0.74989 0.00000 0.00000 42 5PX 0.22442 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.00000 0.35089 -0.22668 -0.00000 0.00000 45 6D 0 0.00000 0.18003 0.20071 0.00000 0.00000 46 6D+1 -0.03118 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00000 -0.00000 -0.00000 0.79561 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.79561 50 7D 0 0.00000 -0.65526 0.59921 -0.00000 0.00000 51 7D+1 -0.17619 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00000 0.00000 -0.36851 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 -0.36851 55 3 O 1S 0.00000 0.02109 0.00336 -0.00000 0.00000 56 2S 0.00000 0.03222 0.00406 -0.00000 0.00000 57 2PX 0.88591 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PZ 0.00000 0.89744 0.91052 0.00000 0.00000 60 3S 0.00000 -0.08047 0.26992 0.00000 0.00000 61 3PX -1.10014 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 3PZ 0.00000 -1.53036 -1.61706 -0.00000 0.00000 64 4S 0.00000 -2.27098 -3.65409 -0.00000 0.00000 65 4PX 0.41107 0.00000 0.00000 0.00000 0.00000 66 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4PZ 0.00000 -0.51666 -1.20956 -0.00000 0.00000 68 5S 0.00000 -0.40425 -0.74989 -0.00000 0.00000 69 5PX -0.22442 0.00000 0.00000 0.00000 0.00000 70 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 5PZ 0.00000 -0.35089 -0.22668 -0.00000 0.00000 72 6D 0 0.00000 0.18003 -0.20071 -0.00000 0.00000 73 6D+1 -0.03118 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00000 -0.00000 0.00000 -0.79561 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 -0.79561 77 7D 0 0.00000 -0.65526 -0.59921 0.00000 0.00000 78 7D+1 -0.17619 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 0.00000 0.00000 -0.00000 0.36851 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.36851 71 72 73 74 75 (DLTG)-- (DLTG)-- (PIU)--V (PIU)--V (SGU)--V Eigenvalues -- 6.73007 6.73007 6.89419 6.89419 7.15163 1 1 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.01065 0.00000 4 2PY 0.00000 0.00000 0.01065 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.05573 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.31386 0.00000 8 3PY 0.00000 0.00000 -0.31386 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -2.86177 10 4S 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.24953 0.00000 12 4PY 0.00000 0.00000 -0.24953 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -3.34521 14 5S 0.00000 0.00000 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00097 0.00000 16 5PY 0.00000 0.00000 0.00097 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 -0.43893 18 6D 0 -0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.01774 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 -0.01774 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.16591 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.16591 0.00000 0.00000 0.00000 28 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.00262 29 2S 0.00000 0.00000 0.00000 0.00000 0.00712 30 2PX 0.00000 0.00000 0.00000 0.03377 0.00000 31 2PY 0.00000 0.00000 0.03377 0.00000 0.00000 32 2PZ -0.00000 0.00000 0.00000 0.00000 0.29644 33 3S -0.00000 0.00000 0.00000 0.00000 -0.36601 34 3PX 0.00000 0.00000 0.00000 -0.06414 0.00000 35 3PY 0.00000 0.00000 -0.06414 0.00000 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 -0.68523 37 4S -0.00000 0.00000 0.00000 0.00000 3.62319 38 4PX 0.00000 0.00000 0.00000 0.22542 0.00000 39 4PY 0.00000 0.00000 0.22542 0.00000 0.00000 40 4PZ 0.00000 0.00000 0.00000 0.00000 -1.88929 41 5S -0.00000 0.00000 0.00000 0.00000 1.90950 42 5PX 0.00000 0.00000 0.00000 0.03748 0.00000 43 5PY 0.00000 0.00000 0.03748 0.00000 0.00000 44 5PZ 0.00000 0.00000 0.00000 0.00000 -0.26127 45 6D 0 0.00000 0.00000 0.00000 0.00000 -0.82132 46 6D+1 0.00000 0.00000 0.00000 0.81918 0.00000 47 6D-1 0.00000 0.00000 0.81918 0.00000 0.00000 48 6D+2 0.80362 0.00000 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.80362 0.00000 0.00000 0.00000 50 7D 0 -0.00000 0.00000 0.00000 0.00000 1.12415 51 7D+1 0.00000 0.00000 0.00000 -0.53947 0.00000 52 7D-1 0.00000 0.00000 -0.53947 0.00000 0.00000 53 7D+2 -0.42444 0.00000 0.00000 0.00000 -0.00000 54 7D-2 0.00000 -0.42444 0.00000 0.00000 0.00000 55 3 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00262 56 2S 0.00000 0.00000 0.00000 0.00000 -0.00712 57 2PX 0.00000 0.00000 0.00000 0.03377 0.00000 58 2PY 0.00000 0.00000 0.03377 0.00000 0.00000 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.29644 60 3S -0.00000 0.00000 0.00000 0.00000 0.36601 61 3PX 0.00000 0.00000 0.00000 -0.06414 0.00000 62 3PY 0.00000 0.00000 -0.06414 0.00000 0.00000 63 3PZ -0.00000 0.00000 0.00000 0.00000 -0.68523 64 4S -0.00000 0.00000 0.00000 0.00000 -3.62319 65 4PX 0.00000 0.00000 0.00000 0.22542 0.00000 66 4PY 0.00000 0.00000 0.22542 0.00000 0.00000 67 4PZ -0.00000 0.00000 0.00000 0.00000 -1.88929 68 5S -0.00000 0.00000 0.00000 0.00000 -1.90950 69 5PX 0.00000 0.00000 0.00000 0.03748 0.00000 70 5PY 0.00000 0.00000 0.03748 0.00000 0.00000 71 5PZ -0.00000 0.00000 0.00000 0.00000 -0.26127 72 6D 0 0.00000 0.00000 0.00000 0.00000 0.82132 73 6D+1 0.00000 0.00000 0.00000 -0.81918 0.00000 74 6D-1 0.00000 0.00000 -0.81918 0.00000 0.00000 75 6D+2 0.80362 0.00000 0.00000 0.00000 -0.00000 76 6D-2 0.00000 0.80362 0.00000 0.00000 0.00000 77 7D 0 -0.00000 0.00000 0.00000 0.00000 -1.12415 78 7D+1 0.00000 0.00000 0.00000 0.53947 0.00000 79 7D-1 0.00000 0.00000 0.53947 0.00000 0.00000 80 7D+2 -0.42444 0.00000 0.00000 0.00000 0.00000 81 7D-2 0.00000 -0.42444 0.00000 0.00000 0.00000 76 77 78 79 80 (PIG)--V (PIG)--V (SGG)--V (SGG)--V (SGU)--V Eigenvalues -- 7.22782 7.22782 7.39607 24.20153 49.91789 1 1 C 1S 0.00000 0.00000 0.06059 -2.04769 0.00000 2 2S 0.00000 0.00000 -0.00999 2.29361 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00456 6 3S 0.00000 0.00000 0.62427 -1.19478 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.16345 10 4S 0.00000 0.00000 2.48195 -2.12875 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -1.19994 14 5S 0.00000 0.00000 0.43026 0.00605 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 -0.07026 18 6D 0 0.00000 0.00000 -0.46550 -0.19860 0.00000 19 6D+1 0.00000 0.05018 0.00000 0.00000 0.00000 20 6D-1 0.05018 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 -0.00000 -0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.27373 -0.64954 0.00000 24 7D+1 0.00000 1.20704 0.00000 0.00000 0.00000 25 7D-1 1.20704 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 0.00000 0.00000 -0.01842 -0.02200 -1.58951 29 2S 0.00000 0.00000 -0.02680 0.00282 1.66094 30 2PX 0.00000 0.05725 0.00000 0.00000 0.00000 31 2PY 0.05725 0.00000 0.00000 0.00000 0.00000 32 2PZ 0.00000 0.00000 0.15419 0.09655 -0.00201 33 3S 0.00000 0.00000 0.25716 0.01147 -0.29414 34 3PX 0.00000 -0.11567 0.00000 0.00000 0.00000 35 3PY -0.11567 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00000 0.00000 -0.38111 -0.31434 0.00949 37 4S 0.00000 0.00000 -1.00461 1.42750 0.92499 38 4PX 0.00000 -0.78407 0.00000 0.00000 0.00000 39 4PY -0.78407 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.00000 0.00000 0.93550 -0.66065 -0.32120 41 5S 0.00000 0.00000 -0.84173 0.23914 0.64509 42 5PX 0.00000 0.13679 0.00000 0.00000 0.00000 43 5PY 0.13679 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.00000 0.00000 0.13380 -0.06358 -0.18418 45 6D 0 0.00000 0.00000 0.81982 0.01256 -0.00726 46 6D+1 0.00000 -0.84946 0.00000 0.00000 0.00000 47 6D-1 -0.84946 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00000 0.00000 -0.00000 -0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00000 -0.52260 0.24333 0.04551 51 7D+1 0.00000 0.84327 0.00000 0.00000 0.00000 52 7D-1 0.84327 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 O 1S 0.00000 0.00000 -0.01842 -0.02200 1.58951 56 2S 0.00000 0.00000 -0.02680 0.00282 -1.66094 57 2PX 0.00000 -0.05725 0.00000 0.00000 0.00000 58 2PY -0.05725 0.00000 0.00000 0.00000 0.00000 59 2PZ 0.00000 0.00000 -0.15419 -0.09655 -0.00201 60 3S 0.00000 0.00000 0.25716 0.01147 0.29414 61 3PX 0.00000 0.11567 0.00000 0.00000 0.00000 62 3PY 0.11567 0.00000 0.00000 0.00000 0.00000 63 3PZ 0.00000 0.00000 0.38111 0.31434 0.00949 64 4S 0.00000 0.00000 -1.00461 1.42750 -0.92499 65 4PX 0.00000 0.78407 0.00000 0.00000 0.00000 66 4PY 0.78407 0.00000 0.00000 0.00000 0.00000 67 4PZ 0.00000 0.00000 -0.93550 0.66065 -0.32120 68 5S 0.00000 0.00000 -0.84173 0.23914 -0.64509 69 5PX 0.00000 -0.13679 0.00000 0.00000 0.00000 70 5PY -0.13679 0.00000 0.00000 0.00000 0.00000 71 5PZ 0.00000 0.00000 -0.13380 0.06358 -0.18418 72 6D 0 0.00000 0.00000 0.81982 0.01256 0.00726 73 6D+1 0.00000 -0.84946 0.00000 0.00000 0.00000 74 6D-1 -0.84946 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 -0.00000 -0.00000 -0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00000 0.00000 -0.52260 0.24333 -0.04551 78 7D+1 0.00000 0.84327 0.00000 0.00000 0.00000 79 7D-1 0.84327 0.00000 0.00000 0.00000 0.00000 80 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 81 (SGG)--V Eigenvalues -- 49.93581 1 1 C 1S 0.03320 2 2S -0.05421 3 2PX 0.00000 4 2PY 0.00000 5 2PZ 0.00000 6 3S -0.03817 7 3PX 0.00000 8 3PY 0.00000 9 3PZ 0.00000 10 4S 0.66345 11 4PX 0.00000 12 4PY 0.00000 13 4PZ 0.00000 14 5S 0.14178 15 5PX 0.00000 16 5PY 0.00000 17 5PZ 0.00000 18 6D 0 0.05434 19 6D+1 0.00000 20 6D-1 0.00000 21 6D+2 0.00000 22 6D-2 0.00000 23 7D 0 0.25005 24 7D+1 0.00000 25 7D-1 0.00000 26 7D+2 -0.00000 27 7D-2 0.00000 28 2 O 1S -1.58922 29 2S 1.66117 30 2PX 0.00000 31 2PY 0.00000 32 2PZ -0.02224 33 3S -0.26087 34 3PX 0.00000 35 3PY 0.00000 36 3PZ 0.09077 37 4S -0.06790 38 4PX 0.00000 39 4PY 0.00000 40 4PZ 0.03415 41 5S -0.24626 42 5PX 0.00000 43 5PY 0.00000 44 5PZ 0.06948 45 6D 0 -0.01386 46 6D+1 0.00000 47 6D-1 0.00000 48 6D+2 0.00000 49 6D-2 0.00000 50 7D 0 0.00462 51 7D+1 0.00000 52 7D-1 0.00000 53 7D+2 0.00000 54 7D-2 0.00000 55 3 O 1S -1.58922 56 2S 1.66117 57 2PX 0.00000 58 2PY 0.00000 59 2PZ 0.02224 60 3S -0.26087 61 3PX 0.00000 62 3PY 0.00000 63 3PZ -0.09077 64 4S -0.06790 65 4PX 0.00000 66 4PY 0.00000 67 4PZ -0.03415 68 5S -0.24626 69 5PX 0.00000 70 5PY 0.00000 71 5PZ -0.06948 72 6D 0 -0.01386 73 6D+1 0.00000 74 6D-1 0.00000 75 6D+2 0.00000 76 6D-2 0.00000 77 7D 0 0.00462 78 7D+1 0.00000 79 7D-1 0.00000 80 7D+2 0.00000 81 7D-2 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 0.66016 2 2S 0.56215 0.49233 3 2PX 0.00000 0.00000 0.07056 4 2PY 0.00000 0.00000 0.00000 0.07056 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.11406 6 3S -0.08785 -0.15716 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.09931 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09931 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12533 10 4S -0.04199 -0.08787 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.05042 0.00000 -0.00000 12 4PY 0.00000 0.00000 0.00000 0.05042 -0.00000 13 4PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00693 14 5S -0.00440 -0.00613 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.01028 0.00000 -0.00000 16 5PY 0.00000 0.00000 0.00000 0.01028 -0.00000 17 5PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00361 18 6D 0 -0.00388 -0.00843 0.00000 0.00000 0.00000 19 6D+1 -0.00000 -0.00000 0.00000 0.00000 0.00000 20 6D-1 -0.00000 -0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00042 -0.00816 0.00000 0.00000 0.00000 24 7D+1 -0.00000 -0.00000 0.00000 0.00000 0.00000 25 7D-1 -0.00000 -0.00000 0.00000 0.00000 0.00000 26 7D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 0.00488 0.00718 -0.00000 -0.00000 -0.01417 29 2S 0.00779 0.01106 -0.00000 -0.00000 -0.02244 30 2PX 0.00000 0.00000 0.06095 0.00000 -0.00000 31 2PY 0.00000 0.00000 0.00000 0.06095 -0.00000 32 2PZ 0.03345 0.05340 -0.00000 -0.00000 -0.08409 33 3S -0.02018 -0.02762 0.00000 0.00000 0.06074 34 3PX 0.00000 0.00000 0.09006 0.00000 -0.00000 35 3PY 0.00000 0.00000 0.00000 0.09006 -0.00000 36 3PZ 0.05041 0.07658 -0.00000 -0.00000 -0.12116 37 4S -0.00058 0.01899 0.00000 0.00000 0.01072 38 4PX 0.00000 0.00000 0.07018 0.00000 -0.00000 39 4PY 0.00000 0.00000 0.00000 0.07018 -0.00000 40 4PZ 0.03205 0.04237 -0.00000 -0.00000 -0.07181 41 5S 0.01228 0.02099 -0.00000 -0.00000 -0.00326 42 5PX -0.00000 -0.00000 -0.00417 0.00000 -0.00000 43 5PY -0.00000 -0.00000 0.00000 -0.00417 -0.00000 44 5PZ -0.00139 -0.00221 -0.00000 -0.00000 -0.00646 45 6D 0 -0.00203 -0.00324 0.00000 0.00000 0.00590 46 6D+1 -0.00000 -0.00000 -0.00274 0.00000 0.00000 47 6D-1 -0.00000 -0.00000 0.00000 -0.00274 0.00000 48 6D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 -0.00000 -0.00000 0.00000 50 7D 0 -0.00567 -0.00636 0.00000 0.00000 0.01022 51 7D+1 -0.00000 -0.00000 -0.01128 0.00000 0.00000 52 7D-1 -0.00000 -0.00000 0.00000 -0.01128 0.00000 53 7D+2 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 54 7D-2 0.00000 0.00000 -0.00000 -0.00000 0.00000 55 3 O 1S 0.00488 0.00718 0.00000 0.00000 0.01417 56 2S 0.00779 0.01106 0.00000 0.00000 0.02244 57 2PX -0.00000 -0.00000 0.06095 0.00000 -0.00000 58 2PY -0.00000 -0.00000 0.00000 0.06095 -0.00000 59 2PZ -0.03345 -0.05340 -0.00000 -0.00000 -0.08409 60 3S -0.02018 -0.02762 -0.00000 -0.00000 -0.06074 61 3PX -0.00000 -0.00000 0.09006 0.00000 -0.00000 62 3PY -0.00000 -0.00000 0.00000 0.09006 -0.00000 63 3PZ -0.05041 -0.07658 -0.00000 -0.00000 -0.12116 64 4S -0.00058 0.01899 -0.00000 -0.00000 -0.01072 65 4PX -0.00000 -0.00000 0.07018 0.00000 -0.00000 66 4PY -0.00000 -0.00000 0.00000 0.07018 -0.00000 67 4PZ -0.03205 -0.04237 -0.00000 -0.00000 -0.07181 68 5S 0.01228 0.02099 0.00000 0.00000 0.00326 69 5PX 0.00000 0.00000 -0.00417 0.00000 -0.00000 70 5PY 0.00000 0.00000 0.00000 -0.00417 -0.00000 71 5PZ 0.00139 0.00221 -0.00000 -0.00000 -0.00646 72 6D 0 -0.00203 -0.00324 -0.00000 -0.00000 -0.00590 73 6D+1 -0.00000 -0.00000 0.00274 0.00000 -0.00000 74 6D-1 -0.00000 -0.00000 0.00000 0.00274 -0.00000 75 6D+2 0.00000 0.00000 0.00000 -0.00000 -0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 -0.00567 -0.00636 -0.00000 -0.00000 -0.01022 78 7D+1 -0.00000 -0.00000 0.01128 0.00000 -0.00000 79 7D-1 -0.00000 -0.00000 0.00000 0.01128 -0.00000 80 7D+2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.51046 7 3PX 0.00000 0.13976 8 3PY 0.00000 0.00000 0.13976 9 3PZ 0.00000 0.00000 0.00000 0.14168 10 4S 0.32344 0.00000 0.00000 0.00000 0.20852 11 4PX 0.00000 0.07096 0.00000 -0.00000 0.00000 12 4PY 0.00000 0.00000 0.07096 -0.00000 0.00000 13 4PZ 0.00000 -0.00000 -0.00000 0.00308 0.00000 14 5S 0.01404 0.00000 0.00000 0.00000 0.00771 15 5PX 0.00000 0.01446 0.00000 -0.00000 0.00000 16 5PY 0.00000 0.00000 0.01446 -0.00000 0.00000 17 5PZ 0.00000 -0.00000 -0.00000 -0.00461 0.00000 18 6D 0 0.03075 0.00000 0.00000 0.00000 0.01850 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.04536 0.00000 0.00000 0.00000 0.02649 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 -0.00000 0.00000 0.00000 0.00000 -0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S -0.01101 -0.00000 -0.00000 -0.00518 -0.00907 29 2S -0.01712 -0.00000 -0.00000 -0.01017 -0.00737 30 2PX -0.00000 0.08577 0.00000 -0.00000 -0.00000 31 2PY -0.00000 0.00000 0.08577 -0.00000 -0.00000 32 2PZ -0.15896 -0.00000 -0.00000 -0.10024 -0.10531 33 3S 0.04115 0.00000 0.00000 0.03194 -0.00703 34 3PX -0.00000 0.12674 0.00000 -0.00000 -0.00000 35 3PY -0.00000 0.00000 0.12674 -0.00000 -0.00000 36 3PZ -0.21561 -0.00000 -0.00000 -0.14363 -0.14297 37 4S -0.13767 -0.00000 -0.00000 -0.02457 -0.11366 38 4PX -0.00000 0.09876 0.00000 -0.00000 -0.00000 39 4PY -0.00000 0.00000 0.09876 -0.00000 -0.00000 40 4PZ -0.10013 -0.00000 -0.00000 -0.08499 -0.06907 41 5S -0.06584 -0.00000 -0.00000 -0.01067 -0.04245 42 5PX 0.00000 -0.00587 0.00000 -0.00000 0.00000 43 5PY 0.00000 0.00000 -0.00587 -0.00000 0.00000 44 5PZ 0.00591 -0.00000 -0.00000 -0.00608 0.00312 45 6D 0 0.00947 0.00000 0.00000 0.00663 0.00601 46 6D+1 0.00000 -0.00385 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 -0.00385 0.00000 0.00000 48 6D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 49 6D-2 0.00000 -0.00000 -0.00000 0.00000 0.00000 50 7D 0 0.01005 0.00000 0.00000 0.01104 0.00631 51 7D+1 0.00000 -0.01587 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 -0.01587 0.00000 0.00000 53 7D+2 0.00000 -0.00000 0.00000 -0.00000 0.00000 54 7D-2 0.00000 -0.00000 -0.00000 0.00000 0.00000 55 3 O 1S -0.01101 0.00000 0.00000 0.00518 -0.00907 56 2S -0.01712 0.00000 0.00000 0.01017 -0.00737 57 2PX 0.00000 0.08577 0.00000 -0.00000 0.00000 58 2PY 0.00000 0.00000 0.08577 -0.00000 0.00000 59 2PZ 0.15896 -0.00000 -0.00000 -0.10024 0.10531 60 3S 0.04115 -0.00000 -0.00000 -0.03194 -0.00703 61 3PX 0.00000 0.12674 0.00000 -0.00000 0.00000 62 3PY 0.00000 0.00000 0.12674 -0.00000 0.00000 63 3PZ 0.21561 -0.00000 -0.00000 -0.14363 0.14297 64 4S -0.13767 0.00000 0.00000 0.02457 -0.11366 65 4PX 0.00000 0.09876 0.00000 -0.00000 0.00000 66 4PY 0.00000 0.00000 0.09876 -0.00000 0.00000 67 4PZ 0.10013 -0.00000 -0.00000 -0.08499 0.06907 68 5S -0.06584 0.00000 0.00000 0.01067 -0.04245 69 5PX -0.00000 -0.00587 0.00000 -0.00000 -0.00000 70 5PY -0.00000 0.00000 -0.00587 -0.00000 -0.00000 71 5PZ -0.00591 -0.00000 -0.00000 -0.00608 -0.00312 72 6D 0 0.00947 -0.00000 -0.00000 -0.00663 0.00601 73 6D+1 0.00000 0.00385 0.00000 -0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00385 -0.00000 0.00000 75 6D+2 0.00000 0.00000 -0.00000 -0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.01005 -0.00000 -0.00000 -0.01104 0.00631 78 7D+1 0.00000 0.01587 0.00000 -0.00000 0.00000 79 7D-1 0.00000 0.00000 0.01587 -0.00000 0.00000 80 7D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4PX 0.03603 12 4PY 0.00000 0.03603 13 4PZ -0.00000 -0.00000 0.02961 14 5S 0.00000 0.00000 0.00000 0.00090 15 5PX 0.00734 0.00000 -0.00000 0.00000 0.00150 16 5PY 0.00000 0.00734 -0.00000 0.00000 0.00000 17 5PZ -0.00000 -0.00000 -0.00149 0.00000 -0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00126 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00226 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 0.00000 0.00000 0.03884 -0.00558 0.00000 29 2S 0.00000 0.00000 0.04879 -0.00707 -0.00000 30 2PX 0.04355 0.00000 -0.00000 -0.00000 0.00888 31 2PY 0.00000 0.04355 -0.00000 -0.00000 0.00000 32 2PZ -0.00000 -0.00000 -0.01588 -0.00249 -0.00000 33 3S -0.00000 -0.00000 -0.09647 0.01421 0.00000 34 3PX 0.06435 0.00000 -0.00000 -0.00000 0.01312 35 3PY 0.00000 0.06435 -0.00000 -0.00000 0.00000 36 3PZ -0.00000 -0.00000 -0.02070 -0.00330 -0.00000 37 4S -0.00000 -0.00000 -0.09836 0.00672 0.00000 38 4PX 0.05015 0.00000 -0.00000 -0.00000 0.01022 39 4PY 0.00000 0.05015 -0.00000 -0.00000 0.00000 40 4PZ -0.00000 -0.00000 -0.01173 -0.00041 -0.00000 41 5S -0.00000 -0.00000 -0.01907 -0.00159 0.00000 42 5PX -0.00298 0.00000 0.00000 0.00000 -0.00061 43 5PY 0.00000 -0.00298 0.00000 0.00000 0.00000 44 5PZ 0.00000 0.00000 0.00322 0.00043 0.00000 45 6D 0 0.00000 0.00000 0.00003 0.00025 0.00000 46 6D+1 -0.00196 0.00000 0.00000 0.00000 -0.00040 47 6D-1 0.00000 -0.00196 0.00000 0.00000 0.00000 48 6D+2 -0.00000 0.00000 0.00000 -0.00000 -0.00000 49 6D-2 -0.00000 -0.00000 0.00000 0.00000 -0.00000 50 7D 0 0.00000 0.00000 -0.00116 0.00028 0.00000 51 7D+1 -0.00806 0.00000 0.00000 0.00000 -0.00164 52 7D-1 0.00000 -0.00806 0.00000 0.00000 0.00000 53 7D+2 -0.00000 0.00000 -0.00000 0.00000 -0.00000 54 7D-2 -0.00000 -0.00000 0.00000 0.00000 -0.00000 55 3 O 1S -0.00000 -0.00000 -0.03884 -0.00558 -0.00000 56 2S -0.00000 -0.00000 -0.04879 -0.00707 0.00000 57 2PX 0.04355 0.00000 -0.00000 0.00000 0.00888 58 2PY 0.00000 0.04355 -0.00000 0.00000 0.00000 59 2PZ -0.00000 -0.00000 -0.01588 0.00249 -0.00000 60 3S 0.00000 0.00000 0.09647 0.01421 -0.00000 61 3PX 0.06435 0.00000 -0.00000 0.00000 0.01312 62 3PY 0.00000 0.06435 -0.00000 0.00000 0.00000 63 3PZ -0.00000 -0.00000 -0.02070 0.00330 -0.00000 64 4S 0.00000 0.00000 0.09836 0.00672 -0.00000 65 4PX 0.05015 0.00000 -0.00000 0.00000 0.01022 66 4PY 0.00000 0.05015 -0.00000 0.00000 0.00000 67 4PZ -0.00000 -0.00000 -0.01173 0.00041 -0.00000 68 5S 0.00000 0.00000 0.01907 -0.00159 -0.00000 69 5PX -0.00298 0.00000 0.00000 -0.00000 -0.00061 70 5PY 0.00000 -0.00298 0.00000 -0.00000 0.00000 71 5PZ 0.00000 0.00000 0.00322 -0.00043 0.00000 72 6D 0 -0.00000 -0.00000 -0.00003 0.00025 -0.00000 73 6D+1 0.00196 0.00000 -0.00000 0.00000 0.00040 74 6D-1 0.00000 0.00196 -0.00000 0.00000 0.00000 75 6D+2 0.00000 -0.00000 -0.00000 -0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 -0.00000 -0.00000 0.00116 0.00028 -0.00000 78 7D+1 0.00806 0.00000 -0.00000 0.00000 0.00164 79 7D-1 0.00000 0.00806 -0.00000 0.00000 0.00000 80 7D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 5PY 0.00150 17 5PZ -0.00000 0.00023 18 6D 0 0.00000 0.00000 0.00221 19 6D+1 0.00000 0.00000 -0.00000 0.00261 20 6D-1 0.00000 0.00000 -0.00000 0.00000 0.00261 21 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00361 -0.00000 -0.00000 24 7D+1 0.00000 0.00000 -0.00000 0.00507 0.00000 25 7D-1 0.00000 0.00000 -0.00000 0.00000 0.00507 26 7D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 27 7D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 28 2 O 1S 0.00000 0.00002 -0.00352 -0.00000 -0.00000 29 2S -0.00000 -0.00060 -0.00524 -0.00000 -0.00000 30 2PX 0.00000 -0.00000 -0.00000 0.01584 0.00000 31 2PY 0.00888 -0.00000 -0.00000 0.00000 0.01584 32 2PZ -0.00000 0.00396 -0.00795 -0.00000 -0.00000 33 3S 0.00000 0.00393 0.01354 0.00000 0.00000 34 3PX 0.00000 -0.00000 -0.00000 0.02316 0.00000 35 3PY 0.01312 -0.00000 -0.00000 0.00000 0.02316 36 3PZ -0.00000 0.00559 -0.01069 -0.00000 -0.00000 37 4S 0.00000 0.00567 0.00049 0.00000 0.00000 38 4PX 0.00000 -0.00000 -0.00000 0.01873 0.00000 39 4PY 0.01022 -0.00000 -0.00000 0.00000 0.01873 40 4PZ -0.00000 0.00331 -0.00397 -0.00000 -0.00000 41 5S 0.00000 0.00125 -0.00376 -0.00000 -0.00000 42 5PX 0.00000 0.00000 -0.00000 0.00352 0.00000 43 5PY -0.00061 0.00000 -0.00000 0.00000 0.00352 44 5PZ 0.00000 0.00005 0.00058 -0.00000 -0.00000 45 6D 0 0.00000 -0.00021 0.00056 0.00000 0.00000 46 6D+1 0.00000 0.00000 0.00000 -0.00043 0.00000 47 6D-1 -0.00040 0.00000 0.00000 0.00000 -0.00043 48 6D+2 0.00000 -0.00000 0.00000 -0.00000 0.00000 49 6D-2 -0.00000 0.00000 0.00000 -0.00000 -0.00000 50 7D 0 0.00000 -0.00029 0.00059 0.00000 0.00000 51 7D+1 0.00000 0.00000 0.00000 -0.00119 0.00000 52 7D-1 -0.00164 0.00000 0.00000 0.00000 -0.00119 53 7D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 54 7D-2 -0.00000 0.00000 0.00000 -0.00000 -0.00000 55 3 O 1S -0.00000 -0.00002 -0.00352 -0.00000 -0.00000 56 2S 0.00000 0.00060 -0.00524 -0.00000 -0.00000 57 2PX 0.00000 -0.00000 0.00000 -0.01584 0.00000 58 2PY 0.00888 -0.00000 0.00000 0.00000 -0.01584 59 2PZ -0.00000 0.00396 0.00795 0.00000 0.00000 60 3S -0.00000 -0.00393 0.01354 0.00000 0.00000 61 3PX 0.00000 -0.00000 0.00000 -0.02316 0.00000 62 3PY 0.01312 -0.00000 0.00000 0.00000 -0.02316 63 3PZ -0.00000 0.00559 0.01069 0.00000 0.00000 64 4S -0.00000 -0.00567 0.00049 0.00000 0.00000 65 4PX 0.00000 -0.00000 0.00000 -0.01873 0.00000 66 4PY 0.01022 -0.00000 0.00000 0.00000 -0.01873 67 4PZ -0.00000 0.00331 0.00397 0.00000 0.00000 68 5S -0.00000 -0.00125 -0.00376 -0.00000 -0.00000 69 5PX 0.00000 0.00000 0.00000 -0.00352 0.00000 70 5PY -0.00061 0.00000 0.00000 0.00000 -0.00352 71 5PZ 0.00000 0.00005 -0.00058 0.00000 0.00000 72 6D 0 -0.00000 0.00021 0.00056 0.00000 0.00000 73 6D+1 0.00000 -0.00000 0.00000 -0.00043 0.00000 74 6D-1 0.00040 -0.00000 0.00000 0.00000 -0.00043 75 6D+2 -0.00000 0.00000 0.00000 -0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 -0.00000 -0.00000 77 7D 0 -0.00000 0.00029 0.00059 0.00000 0.00000 78 7D+1 0.00000 -0.00000 0.00000 -0.00119 0.00000 79 7D-1 0.00164 -0.00000 0.00000 0.00000 -0.00119 80 7D+2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 -0.00000 -0.00000 21 22 23 24 25 21 6D+2 -0.00000 22 6D-2 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00623 24 7D+1 0.00000 0.00000 -0.00000 0.00986 25 7D-1 -0.00000 0.00000 -0.00000 0.00000 0.00986 26 7D+2 -0.00000 0.00000 0.00000 0.00000 -0.00000 27 7D-2 -0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S -0.00000 0.00000 -0.00995 -0.00000 -0.00000 29 2S -0.00000 0.00000 -0.01347 -0.00000 -0.00000 30 2PX 0.00000 0.00000 -0.00000 0.03078 0.00000 31 2PY -0.00000 0.00000 -0.00000 0.00000 0.03078 32 2PZ 0.00000 0.00000 -0.01013 -0.00000 -0.00000 33 3S 0.00000 0.00000 0.03045 0.00000 0.00000 34 3PX 0.00000 0.00000 -0.00000 0.04501 0.00000 35 3PY -0.00000 0.00000 -0.00000 0.00000 0.04501 36 3PZ 0.00000 0.00000 -0.01349 -0.00000 -0.00000 37 4S 0.00000 0.00000 0.00899 0.00000 0.00000 38 4PX 0.00000 0.00000 -0.00000 0.03641 0.00000 39 4PY -0.00000 0.00000 -0.00000 0.00000 0.03641 40 4PZ 0.00000 0.00000 -0.00380 -0.00000 -0.00000 41 5S -0.00000 0.00000 -0.00536 -0.00000 -0.00000 42 5PX 0.00000 0.00000 -0.00000 0.00683 0.00000 43 5PY -0.00000 0.00000 -0.00000 0.00000 0.00683 44 5PZ 0.00000 0.00000 0.00106 -0.00000 -0.00000 45 6D 0 0.00000 0.00000 0.00082 0.00000 0.00000 46 6D+1 -0.00000 -0.00000 0.00000 -0.00084 0.00000 47 6D-1 0.00000 -0.00000 0.00000 0.00000 -0.00084 48 6D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 49 6D-2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 50 7D 0 0.00000 0.00000 0.00084 0.00000 0.00000 51 7D+1 -0.00000 -0.00000 0.00000 -0.00231 0.00000 52 7D-1 0.00000 -0.00000 0.00000 0.00000 -0.00231 53 7D+2 -0.00000 0.00000 0.00000 -0.00000 0.00000 54 7D-2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 55 3 O 1S -0.00000 0.00000 -0.00995 -0.00000 -0.00000 56 2S -0.00000 0.00000 -0.01347 -0.00000 -0.00000 57 2PX -0.00000 -0.00000 0.00000 -0.03078 0.00000 58 2PY 0.00000 -0.00000 0.00000 0.00000 -0.03078 59 2PZ -0.00000 0.00000 0.01013 0.00000 0.00000 60 3S 0.00000 0.00000 0.03045 0.00000 0.00000 61 3PX -0.00000 -0.00000 0.00000 -0.04501 0.00000 62 3PY 0.00000 -0.00000 0.00000 0.00000 -0.04501 63 3PZ -0.00000 0.00000 0.01349 0.00000 0.00000 64 4S 0.00000 0.00000 0.00899 0.00000 0.00000 65 4PX -0.00000 -0.00000 0.00000 -0.03641 0.00000 66 4PY 0.00000 -0.00000 0.00000 0.00000 -0.03641 67 4PZ -0.00000 0.00000 0.00380 0.00000 0.00000 68 5S -0.00000 0.00000 -0.00536 -0.00000 -0.00000 69 5PX -0.00000 -0.00000 0.00000 -0.00683 0.00000 70 5PY 0.00000 -0.00000 0.00000 0.00000 -0.00683 71 5PZ -0.00000 0.00000 -0.00106 0.00000 0.00000 72 6D 0 0.00000 0.00000 0.00082 0.00000 0.00000 73 6D+1 -0.00000 -0.00000 0.00000 -0.00084 0.00000 74 6D-1 0.00000 -0.00000 0.00000 0.00000 -0.00084 75 6D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 76 6D-2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 77 7D 0 0.00000 0.00000 0.00084 0.00000 0.00000 78 7D+1 -0.00000 -0.00000 0.00000 -0.00231 0.00000 79 7D-1 0.00000 -0.00000 0.00000 0.00000 -0.00231 80 7D+2 -0.00000 0.00000 0.00000 -0.00000 0.00000 81 7D-2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 26 27 28 29 30 26 7D+2 -0.00000 27 7D-2 0.00000 0.00000 28 2 O 1S 0.00000 0.00000 0.63980 29 2S 0.00000 0.00000 0.56916 0.52354 30 2PX 0.00000 0.00000 -0.00000 -0.00000 0.14875 31 2PY -0.00000 0.00000 -0.00000 -0.00000 0.00000 32 2PZ 0.00000 0.00000 -0.01299 -0.02035 -0.00000 33 3S 0.00000 0.00000 -0.13284 -0.22552 0.00000 34 3PX 0.00000 0.00000 -0.00000 -0.00000 0.21834 35 3PY -0.00000 0.00000 -0.00000 -0.00000 0.00000 36 3PZ 0.00000 0.00000 -0.01534 -0.02524 -0.00000 37 4S 0.00000 0.00000 -0.14152 -0.21611 0.00000 38 4PX 0.00000 0.00000 -0.00000 -0.00000 0.17430 39 4PY -0.00000 0.00000 -0.00000 -0.00000 0.00000 40 4PZ 0.00000 0.00000 -0.00943 -0.01895 -0.00000 41 5S 0.00000 0.00000 -0.01793 -0.02511 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 0.01773 43 5PY -0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.00000 0.00000 0.00294 0.00333 -0.00000 45 6D 0 -0.00000 0.00000 -0.00023 -0.00064 0.00000 46 6D+1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00500 47 6D-1 0.00000 -0.00000 -0.00000 -0.00000 0.00000 48 6D+2 -0.00000 0.00000 0.00000 0.00000 -0.00000 49 6D-2 0.00000 -0.00000 0.00000 0.00000 -0.00000 50 7D 0 -0.00000 0.00000 -0.00275 -0.00368 0.00000 51 7D+1 -0.00000 -0.00000 -0.00000 -0.00000 -0.01696 52 7D-1 0.00000 -0.00000 -0.00000 -0.00000 0.00000 53 7D+2 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 54 7D-2 0.00000 -0.00000 0.00000 0.00000 -0.00000 55 3 O 1S 0.00000 0.00000 0.00014 0.00026 -0.00000 56 2S 0.00000 0.00000 0.00026 0.00043 -0.00000 57 2PX -0.00000 -0.00000 0.00000 0.00000 -0.04347 58 2PY 0.00000 -0.00000 0.00000 0.00000 0.00000 59 2PZ -0.00000 0.00000 0.00236 0.00415 0.00000 60 3S 0.00000 0.00000 -0.00229 -0.00329 0.00000 61 3PX -0.00000 -0.00000 0.00000 0.00000 -0.06276 62 3PY 0.00000 -0.00000 0.00000 0.00000 0.00000 63 3PZ -0.00000 0.00000 0.00598 0.00920 0.00000 64 4S 0.00000 0.00000 0.02823 0.03422 0.00000 65 4PX -0.00000 -0.00000 0.00000 0.00000 -0.05307 66 4PY 0.00000 -0.00000 0.00000 0.00000 0.00000 67 4PZ -0.00000 0.00000 0.01358 0.01800 0.00000 68 5S 0.00000 0.00000 0.02609 0.03188 0.00000 69 5PX -0.00000 -0.00000 0.00000 0.00000 -0.02494 70 5PY 0.00000 -0.00000 0.00000 0.00000 0.00000 71 5PZ -0.00000 0.00000 0.00797 0.01001 0.00000 72 6D 0 -0.00000 0.00000 0.00032 0.00050 0.00000 73 6D+1 -0.00000 -0.00000 0.00000 0.00000 -0.00027 74 6D-1 0.00000 -0.00000 0.00000 0.00000 0.00000 75 6D+2 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 76 6D-2 0.00000 -0.00000 0.00000 0.00000 -0.00000 77 7D 0 -0.00000 0.00000 0.00194 0.00271 -0.00000 78 7D+1 -0.00000 -0.00000 0.00000 0.00000 0.00252 79 7D-1 0.00000 -0.00000 0.00000 0.00000 0.00000 80 7D+2 -0.00000 0.00000 -0.00000 -0.00000 0.00000 81 7D-2 0.00000 -0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 2PY 0.14875 32 2PZ -0.00000 0.13452 33 3S 0.00000 0.06257 0.69683 34 3PX 0.00000 -0.00000 0.00000 0.32048 35 3PY 0.21834 -0.00000 0.00000 0.00000 0.32048 36 3PZ -0.00000 0.18786 0.08253 -0.00000 -0.00000 37 4S 0.00000 0.14734 0.59511 0.00000 0.00000 38 4PX 0.00000 -0.00000 0.00000 0.25582 0.00000 39 4PY 0.17430 -0.00000 0.00000 0.00000 0.25582 40 4PZ -0.00000 0.10572 0.07186 -0.00000 -0.00000 41 5S 0.00000 0.03787 0.06173 0.00000 0.00000 42 5PX 0.00000 -0.00000 -0.00000 0.02588 0.00000 43 5PY 0.01773 -0.00000 -0.00000 0.00000 0.02588 44 5PZ -0.00000 0.00193 -0.00483 -0.00000 -0.00000 45 6D 0 0.00000 -0.00762 0.00245 0.00000 0.00000 46 6D+1 0.00000 -0.00000 0.00000 -0.00735 0.00000 47 6D-1 -0.00500 -0.00000 0.00000 0.00000 -0.00735 48 6D+2 0.00000 -0.00000 -0.00000 -0.00000 0.00000 49 6D-2 -0.00000 0.00000 0.00000 -0.00000 -0.00000 50 7D 0 0.00000 -0.01036 0.00780 0.00000 0.00000 51 7D+1 0.00000 -0.00000 0.00000 -0.02495 0.00000 52 7D-1 -0.01696 -0.00000 0.00000 0.00000 -0.02495 53 7D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 54 7D-2 -0.00000 0.00000 0.00000 -0.00000 -0.00000 55 3 O 1S -0.00000 -0.00236 -0.00229 -0.00000 -0.00000 56 2S -0.00000 -0.00415 -0.00329 -0.00000 -0.00000 57 2PX 0.00000 0.00000 -0.00000 -0.06276 0.00000 58 2PY -0.04347 0.00000 -0.00000 0.00000 -0.06276 59 2PZ 0.00000 0.02064 -0.01334 0.00000 0.00000 60 3S 0.00000 0.01334 0.01284 0.00000 0.00000 61 3PX 0.00000 0.00000 -0.00000 -0.09059 0.00000 62 3PY -0.06276 0.00000 -0.00000 0.00000 -0.09059 63 3PZ 0.00000 0.03257 -0.02530 0.00000 0.00000 64 4S 0.00000 0.01892 -0.05787 0.00000 0.00000 65 4PX 0.00000 0.00000 -0.00000 -0.07669 0.00000 66 4PY -0.05307 0.00000 -0.00000 0.00000 -0.07669 67 4PZ 0.00000 0.02451 -0.03945 0.00000 0.00000 68 5S 0.00000 0.00512 -0.05855 0.00000 0.00000 69 5PX 0.00000 0.00000 -0.00000 -0.03653 0.00000 70 5PY -0.02494 0.00000 -0.00000 0.00000 -0.03653 71 5PZ 0.00000 0.00362 -0.01957 0.00000 0.00000 72 6D 0 0.00000 0.00165 -0.00136 0.00000 0.00000 73 6D+1 0.00000 0.00000 -0.00000 -0.00036 0.00000 74 6D-1 -0.00027 0.00000 -0.00000 0.00000 -0.00036 75 6D+2 0.00000 -0.00000 -0.00000 -0.00000 0.00000 76 6D-2 -0.00000 0.00000 0.00000 -0.00000 -0.00000 77 7D 0 -0.00000 0.00398 -0.00634 -0.00000 -0.00000 78 7D+1 0.00000 0.00000 -0.00000 0.00383 0.00000 79 7D-1 0.00252 0.00000 -0.00000 0.00000 0.00383 80 7D+2 -0.00000 -0.00000 0.00000 0.00000 -0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3PZ 0.26266 37 4S 0.19986 0.59531 38 4PX -0.00000 0.00000 0.20427 39 4PY -0.00000 0.00000 0.00000 0.20427 40 4PZ 0.14828 0.12678 -0.00000 -0.00000 0.08648 41 5S 0.05137 0.08777 0.00000 0.00000 0.02699 42 5PX -0.00000 -0.00000 0.02109 0.00000 -0.00000 43 5PY -0.00000 -0.00000 0.00000 0.02109 -0.00000 44 5PZ 0.00311 -0.00600 -0.00000 -0.00000 0.00265 45 6D 0 -0.01070 -0.00347 0.00000 0.00000 -0.00584 46 6D+1 -0.00000 -0.00000 -0.00584 0.00000 -0.00000 47 6D-1 -0.00000 -0.00000 0.00000 -0.00584 -0.00000 48 6D+2 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 49 6D-2 0.00000 0.00000 -0.00000 -0.00000 0.00000 50 7D 0 -0.01472 0.00002 0.00000 0.00000 -0.00825 51 7D+1 -0.00000 0.00000 -0.01976 0.00000 0.00000 52 7D-1 -0.00000 0.00000 0.00000 -0.01976 0.00000 53 7D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 -0.00000 -0.00000 0.00000 55 3 O 1S -0.00598 0.02823 -0.00000 -0.00000 -0.01358 56 2S -0.00920 0.03422 -0.00000 -0.00000 -0.01800 57 2PX 0.00000 -0.00000 -0.05307 0.00000 0.00000 58 2PY 0.00000 -0.00000 0.00000 -0.05307 0.00000 59 2PZ 0.03257 -0.01892 0.00000 0.00000 0.02451 60 3S 0.02530 -0.05787 0.00000 0.00000 0.03945 61 3PX 0.00000 -0.00000 -0.07669 0.00000 0.00000 62 3PY 0.00000 -0.00000 0.00000 -0.07669 0.00000 63 3PZ 0.05078 -0.02931 0.00000 0.00000 0.03698 64 4S 0.02931 -0.07499 0.00000 0.00000 0.02798 65 4PX 0.00000 -0.00000 -0.06469 0.00000 0.00000 66 4PY 0.00000 -0.00000 0.00000 -0.06469 0.00000 67 4PZ 0.03698 -0.02798 0.00000 0.00000 0.02316 68 5S 0.00706 -0.04150 0.00000 0.00000 0.00136 69 5PX 0.00000 -0.00000 -0.02939 0.00000 0.00000 70 5PY 0.00000 -0.00000 0.00000 -0.02939 0.00000 71 5PZ 0.00530 -0.01383 0.00000 0.00000 0.00247 72 6D 0 0.00259 -0.00197 0.00000 0.00000 0.00202 73 6D+1 0.00000 -0.00000 -0.00040 0.00000 0.00000 74 6D-1 0.00000 -0.00000 0.00000 -0.00040 0.00000 75 6D+2 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 76 6D-2 0.00000 0.00000 -0.00000 -0.00000 0.00000 77 7D 0 0.00601 -0.00539 -0.00000 -0.00000 0.00407 78 7D+1 0.00000 -0.00000 0.00267 0.00000 0.00000 79 7D-1 0.00000 -0.00000 0.00000 0.00267 0.00000 80 7D+2 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 5S 0.02152 42 5PX -0.00000 0.00498 43 5PY -0.00000 0.00000 0.00498 44 5PZ -0.00231 -0.00000 -0.00000 0.00085 45 6D 0 -0.00165 0.00000 0.00000 -0.00019 0.00049 46 6D+1 -0.00000 -0.00042 0.00000 0.00000 0.00000 47 6D-1 -0.00000 0.00000 -0.00042 0.00000 0.00000 48 6D+2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 49 6D-2 0.00000 -0.00000 -0.00000 0.00000 0.00000 50 7D 0 -0.00125 0.00000 0.00000 -0.00052 0.00071 51 7D+1 -0.00000 -0.00094 0.00000 0.00000 0.00000 52 7D-1 -0.00000 0.00000 -0.00094 0.00000 0.00000 53 7D+2 0.00000 -0.00000 0.00000 0.00000 -0.00000 54 7D-2 0.00000 -0.00000 -0.00000 0.00000 0.00000 55 3 O 1S 0.02609 -0.00000 -0.00000 -0.00797 0.00032 56 2S 0.03188 -0.00000 -0.00000 -0.01001 0.00050 57 2PX -0.00000 -0.02494 0.00000 0.00000 -0.00000 58 2PY -0.00000 0.00000 -0.02494 0.00000 -0.00000 59 2PZ -0.00512 0.00000 0.00000 0.00362 -0.00165 60 3S -0.05855 0.00000 0.00000 0.01957 -0.00136 61 3PX -0.00000 -0.03653 0.00000 0.00000 -0.00000 62 3PY -0.00000 0.00000 -0.03653 0.00000 -0.00000 63 3PZ -0.00706 0.00000 0.00000 0.00530 -0.00259 64 4S -0.04150 0.00000 0.00000 0.01383 -0.00197 65 4PX -0.00000 -0.02939 0.00000 0.00000 -0.00000 66 4PY -0.00000 0.00000 -0.02939 0.00000 -0.00000 67 4PZ -0.00136 0.00000 0.00000 0.00247 -0.00202 68 5S -0.00416 0.00000 0.00000 0.00103 -0.00080 69 5PX -0.00000 -0.00449 0.00000 0.00000 -0.00000 70 5PY -0.00000 0.00000 -0.00449 0.00000 -0.00000 71 5PZ -0.00103 0.00000 0.00000 0.00044 -0.00040 72 6D 0 -0.00080 0.00000 0.00000 0.00040 -0.00013 73 6D+1 -0.00000 -0.00075 0.00000 0.00000 -0.00000 74 6D-1 -0.00000 0.00000 -0.00075 0.00000 -0.00000 75 6D+2 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 76 6D-2 0.00000 -0.00000 -0.00000 0.00000 0.00000 77 7D 0 -0.00137 0.00000 0.00000 0.00075 -0.00033 78 7D+1 -0.00000 -0.00227 0.00000 0.00000 -0.00000 79 7D-1 -0.00000 0.00000 -0.00227 0.00000 -0.00000 80 7D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 81 7D-2 0.00000 -0.00000 -0.00000 0.00000 0.00000 46 47 48 49 50 46 6D+1 0.00018 47 6D-1 0.00000 0.00018 48 6D+2 0.00000 -0.00000 -0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00000 0.00000 0.00000 0.00115 51 7D+1 0.00064 0.00000 0.00000 0.00000 -0.00000 52 7D-1 0.00000 0.00064 -0.00000 0.00000 -0.00000 53 7D+2 0.00000 -0.00000 -0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 -0.00000 55 3 O 1S 0.00000 0.00000 -0.00000 0.00000 0.00194 56 2S 0.00000 0.00000 -0.00000 0.00000 0.00271 57 2PX 0.00027 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00027 -0.00000 0.00000 0.00000 59 2PZ -0.00000 -0.00000 0.00000 0.00000 -0.00398 60 3S -0.00000 -0.00000 -0.00000 0.00000 -0.00634 61 3PX 0.00036 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00000 0.00036 -0.00000 0.00000 0.00000 63 3PZ -0.00000 -0.00000 0.00000 0.00000 -0.00601 64 4S -0.00000 -0.00000 -0.00000 0.00000 -0.00539 65 4PX 0.00040 0.00000 0.00000 0.00000 0.00000 66 4PY 0.00000 0.00040 -0.00000 0.00000 0.00000 67 4PZ -0.00000 -0.00000 0.00000 0.00000 -0.00407 68 5S -0.00000 -0.00000 -0.00000 0.00000 -0.00137 69 5PX 0.00075 0.00000 0.00000 0.00000 -0.00000 70 5PY 0.00000 0.00075 -0.00000 0.00000 -0.00000 71 5PZ -0.00000 -0.00000 0.00000 0.00000 -0.00075 72 6D 0 -0.00000 -0.00000 -0.00000 0.00000 -0.00033 73 6D+1 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 74 6D-1 0.00000 -0.00003 0.00000 -0.00000 -0.00000 75 6D+2 -0.00000 0.00000 -0.00000 0.00000 -0.00000 76 6D-2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 77 7D 0 -0.00000 -0.00000 -0.00000 0.00000 -0.00070 78 7D+1 -0.00024 0.00000 -0.00000 -0.00000 0.00000 79 7D-1 0.00000 -0.00024 0.00000 -0.00000 0.00000 80 7D+2 -0.00000 0.00000 -0.00000 0.00000 0.00000 81 7D-2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 51 52 53 54 55 51 7D+1 0.00234 52 7D-1 0.00000 0.00234 53 7D+2 0.00000 -0.00000 0.00000 54 7D-2 0.00000 0.00000 -0.00000 0.00000 55 3 O 1S 0.00000 0.00000 -0.00000 0.00000 0.63980 56 2S 0.00000 0.00000 -0.00000 0.00000 0.56916 57 2PX -0.00252 0.00000 -0.00000 -0.00000 0.00000 58 2PY 0.00000 -0.00252 0.00000 -0.00000 0.00000 59 2PZ -0.00000 -0.00000 0.00000 0.00000 0.01299 60 3S -0.00000 -0.00000 0.00000 0.00000 -0.13284 61 3PX -0.00383 0.00000 -0.00000 -0.00000 0.00000 62 3PY 0.00000 -0.00383 0.00000 -0.00000 0.00000 63 3PZ -0.00000 -0.00000 0.00000 0.00000 0.01534 64 4S -0.00000 -0.00000 -0.00000 0.00000 -0.14152 65 4PX -0.00267 0.00000 -0.00000 -0.00000 0.00000 66 4PY 0.00000 -0.00267 0.00000 -0.00000 0.00000 67 4PZ -0.00000 -0.00000 0.00000 0.00000 0.00943 68 5S -0.00000 -0.00000 -0.00000 0.00000 -0.01793 69 5PX 0.00227 0.00000 0.00000 0.00000 -0.00000 70 5PY 0.00000 0.00227 -0.00000 0.00000 -0.00000 71 5PZ -0.00000 -0.00000 -0.00000 0.00000 -0.00294 72 6D 0 -0.00000 -0.00000 0.00000 0.00000 -0.00023 73 6D+1 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 74 6D-1 0.00000 -0.00024 0.00000 -0.00000 -0.00000 75 6D+2 -0.00000 0.00000 -0.00000 0.00000 0.00000 76 6D-2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 77 7D 0 0.00000 0.00000 0.00000 0.00000 -0.00275 78 7D+1 -0.00126 0.00000 -0.00000 -0.00000 -0.00000 79 7D-1 0.00000 -0.00126 0.00000 -0.00000 -0.00000 80 7D+2 -0.00000 0.00000 0.00000 0.00000 -0.00000 81 7D-2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 56 57 58 59 60 56 2S 0.52354 57 2PX 0.00000 0.14875 58 2PY 0.00000 0.00000 0.14875 59 2PZ 0.02035 -0.00000 -0.00000 0.13452 60 3S -0.22552 -0.00000 -0.00000 -0.06257 0.69683 61 3PX 0.00000 0.21834 0.00000 -0.00000 -0.00000 62 3PY 0.00000 0.00000 0.21834 -0.00000 -0.00000 63 3PZ 0.02524 -0.00000 -0.00000 0.18786 -0.08253 64 4S -0.21611 -0.00000 -0.00000 -0.14734 0.59511 65 4PX 0.00000 0.17430 0.00000 -0.00000 -0.00000 66 4PY 0.00000 0.00000 0.17430 -0.00000 -0.00000 67 4PZ 0.01895 -0.00000 -0.00000 0.10572 -0.07186 68 5S -0.02511 -0.00000 -0.00000 -0.03787 0.06173 69 5PX -0.00000 0.01773 0.00000 -0.00000 0.00000 70 5PY -0.00000 0.00000 0.01773 -0.00000 0.00000 71 5PZ -0.00333 -0.00000 -0.00000 0.00193 0.00483 72 6D 0 -0.00064 -0.00000 -0.00000 0.00762 0.00245 73 6D+1 -0.00000 0.00500 0.00000 0.00000 0.00000 74 6D-1 -0.00000 0.00000 0.00500 0.00000 0.00000 75 6D+2 0.00000 0.00000 -0.00000 0.00000 -0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 -0.00368 -0.00000 -0.00000 0.01036 0.00780 78 7D+1 -0.00000 0.01696 0.00000 0.00000 0.00000 79 7D-1 -0.00000 0.00000 0.01696 0.00000 0.00000 80 7D+2 -0.00000 0.00000 -0.00000 -0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 3PX 0.32048 62 3PY 0.00000 0.32048 63 3PZ -0.00000 -0.00000 0.26266 64 4S -0.00000 -0.00000 -0.19986 0.59531 65 4PX 0.25582 0.00000 -0.00000 -0.00000 0.20427 66 4PY 0.00000 0.25582 -0.00000 -0.00000 0.00000 67 4PZ -0.00000 -0.00000 0.14828 -0.12678 -0.00000 68 5S -0.00000 -0.00000 -0.05137 0.08777 -0.00000 69 5PX 0.02588 0.00000 -0.00000 0.00000 0.02109 70 5PY 0.00000 0.02588 -0.00000 0.00000 0.00000 71 5PZ -0.00000 -0.00000 0.00311 0.00600 -0.00000 72 6D 0 -0.00000 -0.00000 0.01070 -0.00347 -0.00000 73 6D+1 0.00735 0.00000 0.00000 -0.00000 0.00584 74 6D-1 0.00000 0.00735 0.00000 -0.00000 0.00000 75 6D+2 0.00000 -0.00000 0.00000 -0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 -0.00000 -0.00000 0.01472 0.00002 -0.00000 78 7D+1 0.02495 0.00000 0.00000 0.00000 0.01976 79 7D-1 0.00000 0.02495 0.00000 0.00000 0.00000 80 7D+2 0.00000 -0.00000 -0.00000 0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 4PY 0.20427 67 4PZ -0.00000 0.08648 68 5S -0.00000 -0.02699 0.02152 69 5PX 0.00000 -0.00000 0.00000 0.00498 70 5PY 0.02109 -0.00000 0.00000 0.00000 0.00498 71 5PZ -0.00000 0.00265 0.00231 -0.00000 -0.00000 72 6D 0 -0.00000 0.00584 -0.00165 -0.00000 -0.00000 73 6D+1 0.00000 0.00000 -0.00000 0.00042 0.00000 74 6D-1 0.00584 0.00000 -0.00000 0.00000 0.00042 75 6D+2 -0.00000 0.00000 -0.00000 0.00000 -0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 -0.00000 0.00825 -0.00125 -0.00000 -0.00000 78 7D+1 0.00000 -0.00000 -0.00000 0.00094 0.00000 79 7D-1 0.01976 -0.00000 -0.00000 0.00000 0.00094 80 7D+2 -0.00000 -0.00000 0.00000 0.00000 -0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 5PZ 0.00085 72 6D 0 0.00019 0.00049 73 6D+1 -0.00000 0.00000 0.00018 74 6D-1 -0.00000 0.00000 0.00000 0.00018 75 6D+2 0.00000 0.00000 0.00000 -0.00000 -0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00052 0.00071 0.00000 0.00000 0.00000 78 7D+1 -0.00000 0.00000 0.00064 0.00000 0.00000 79 7D-1 -0.00000 0.00000 0.00000 0.00064 -0.00000 80 7D+2 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6D-2 0.00000 77 7D 0 0.00000 0.00115 78 7D+1 0.00000 -0.00000 0.00234 79 7D-1 0.00000 -0.00000 0.00000 0.00234 80 7D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 81 7D-2 0.00000 -0.00000 0.00000 0.00000 -0.00000 81 81 7D-2 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 0.66016 2 2S 0.49382 0.49233 3 2PX 0.00000 0.00000 0.07056 4 2PY 0.00000 0.00000 0.00000 0.07056 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.11406 6 3S -0.02892 -0.06582 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06248 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06248 0.00000 9 3PZ 0.00000 0.00000 -0.00000 -0.00000 0.07885 10 4S -0.00646 -0.01644 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.01110 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.01110 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00153 14 5S -0.00029 -0.00048 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00059 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00059 0.00000 17 5PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00021 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 -0.00000 -0.00000 0.00000 0.00000 0.00000 25 7D-1 -0.00000 -0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00008 29 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00010 30 2PX -0.00000 -0.00000 0.00035 0.00000 0.00000 31 2PY -0.00000 -0.00000 0.00000 0.00035 0.00000 32 2PZ -0.00008 -0.00003 0.00000 0.00000 0.00412 33 3S -0.00031 -0.00041 0.00000 0.00000 0.00692 34 3PX -0.00000 -0.00000 0.00492 0.00000 0.00000 35 3PY -0.00000 -0.00000 0.00000 0.00492 0.00000 36 3PZ -0.00239 -0.00406 0.00000 0.00000 0.02963 37 4S -0.00004 0.00163 0.00000 0.00000 0.00157 38 4PX -0.00000 -0.00000 0.00929 0.00000 0.00000 39 4PY -0.00000 -0.00000 0.00000 0.00929 0.00000 40 4PZ -0.00470 -0.00768 0.00000 0.00000 0.01055 41 5S 0.00087 0.00178 -0.00000 -0.00000 -0.00017 42 5PX 0.00000 0.00000 -0.00035 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 -0.00035 0.00000 44 5PZ 0.00012 0.00024 0.00000 0.00000 -0.00012 45 6D 0 -0.00001 -0.00001 0.00000 0.00000 0.00052 46 6D+1 -0.00000 -0.00000 0.00006 0.00000 0.00000 47 6D-1 -0.00000 -0.00000 0.00000 0.00006 0.00000 48 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 -0.00080 -0.00114 0.00000 0.00000 0.00291 51 7D+1 -0.00000 -0.00000 0.00232 0.00000 0.00000 52 7D-1 -0.00000 -0.00000 0.00000 0.00232 0.00000 53 7D+2 -0.00000 -0.00000 0.00000 0.00000 -0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 O 1S 0.00000 0.00000 0.00000 -0.00000 -0.00008 56 2S 0.00000 -0.00000 0.00000 -0.00000 -0.00010 57 2PX 0.00000 0.00000 0.00035 0.00000 0.00000 58 2PY -0.00000 -0.00000 0.00000 0.00035 0.00000 59 2PZ -0.00008 -0.00003 0.00000 0.00000 0.00412 60 3S -0.00031 -0.00041 0.00000 0.00000 0.00692 61 3PX 0.00000 0.00000 0.00492 0.00000 0.00000 62 3PY -0.00000 -0.00000 0.00000 0.00492 0.00000 63 3PZ -0.00239 -0.00406 0.00000 0.00000 0.02963 64 4S -0.00004 0.00163 0.00000 0.00000 0.00157 65 4PX 0.00000 0.00000 0.00929 0.00000 0.00000 66 4PY -0.00000 -0.00000 0.00000 0.00929 0.00000 67 4PZ -0.00470 -0.00768 0.00000 0.00000 0.01055 68 5S 0.00087 0.00178 0.00000 -0.00000 -0.00017 69 5PX 0.00000 0.00000 -0.00035 0.00000 0.00000 70 5PY 0.00000 0.00000 0.00000 -0.00035 0.00000 71 5PZ 0.00012 0.00024 0.00000 0.00000 -0.00012 72 6D 0 -0.00001 -0.00001 0.00000 0.00000 0.00052 73 6D+1 0.00000 0.00000 0.00006 0.00000 0.00000 74 6D-1 -0.00000 -0.00000 0.00000 0.00006 0.00000 75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 -0.00080 -0.00114 0.00000 0.00000 0.00291 78 7D+1 0.00000 0.00000 0.00232 0.00000 0.00000 79 7D-1 -0.00000 -0.00000 0.00000 0.00232 0.00000 80 7D+2 -0.00000 -0.00000 0.00000 0.00000 -0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.51046 7 3PX 0.00000 0.13976 8 3PY 0.00000 0.00000 0.13976 9 3PZ 0.00000 0.00000 0.00000 0.14168 10 4S 0.25057 0.00000 0.00000 0.00000 0.20852 11 4PX 0.00000 0.04637 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.04637 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00201 0.00000 14 5S 0.00576 0.00000 0.00000 0.00000 0.00597 15 5PX 0.00000 0.00327 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00327 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 -0.00104 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 -0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 -0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 -0.00000 0.00000 0.00000 0.00000 -0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S -0.00031 -0.00000 -0.00000 -0.00041 -0.00049 29 2S -0.00050 -0.00000 -0.00000 -0.00086 -0.00042 30 2PX 0.00000 0.00428 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00428 0.00000 0.00000 32 2PZ 0.01209 0.00000 0.00000 0.01502 0.00480 33 3S 0.00841 0.00000 0.00000 0.01298 -0.00221 34 3PX 0.00000 0.02467 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.02467 0.00000 0.00000 36 3PZ 0.06399 0.00000 0.00000 0.05677 0.02596 37 4S -0.05718 -0.00000 -0.00000 -0.01076 -0.06863 38 4PX 0.00000 0.03902 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.03902 0.00000 0.00000 40 4PZ 0.06031 0.00000 0.00000 0.02040 0.03355 41 5S -0.02798 -0.00000 -0.00000 -0.00206 -0.03108 42 5PX -0.00000 -0.00178 0.00000 0.00000 -0.00000 43 5PY -0.00000 0.00000 -0.00178 0.00000 -0.00000 44 5PZ -0.00273 0.00000 0.00000 -0.00057 -0.00184 45 6D 0 0.00059 0.00000 0.00000 0.00052 0.00008 46 6D+1 0.00000 0.00027 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00027 0.00000 0.00000 48 6D+2 -0.00000 0.00000 0.00000 -0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00344 0.00000 0.00000 0.00163 0.00059 51 7D+1 0.00000 0.00617 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00617 0.00000 0.00000 53 7D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 O 1S -0.00031 0.00000 -0.00000 -0.00041 -0.00049 56 2S -0.00050 0.00000 -0.00000 -0.00086 -0.00042 57 2PX 0.00000 0.00428 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00000 0.00428 0.00000 0.00000 59 2PZ 0.01209 0.00000 0.00000 0.01502 0.00480 60 3S 0.00841 0.00000 0.00000 0.01298 -0.00221 61 3PX 0.00000 0.02467 0.00000 0.00000 0.00000 62 3PY 0.00000 0.00000 0.02467 0.00000 0.00000 63 3PZ 0.06399 0.00000 0.00000 0.05677 0.02596 64 4S -0.05718 0.00000 -0.00000 -0.01076 -0.06863 65 4PX 0.00000 0.03902 0.00000 0.00000 0.00000 66 4PY 0.00000 0.00000 0.03902 0.00000 0.00000 67 4PZ 0.06031 0.00000 0.00000 0.02040 0.03355 68 5S -0.02798 0.00000 -0.00000 -0.00206 -0.03108 69 5PX 0.00000 -0.00178 0.00000 0.00000 0.00000 70 5PY -0.00000 0.00000 -0.00178 0.00000 -0.00000 71 5PZ -0.00273 0.00000 0.00000 -0.00057 -0.00184 72 6D 0 0.00059 0.00000 0.00000 0.00052 0.00008 73 6D+1 0.00000 0.00027 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00027 0.00000 0.00000 75 6D+2 -0.00000 0.00000 0.00000 -0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00344 0.00000 0.00000 0.00163 0.00059 78 7D+1 0.00000 0.00617 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00617 0.00000 0.00000 80 7D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4PX 0.03603 12 4PY 0.00000 0.03603 13 4PZ -0.00000 -0.00000 0.02961 14 5S 0.00000 0.00000 0.00000 0.00090 15 5PX 0.00480 0.00000 0.00000 0.00000 0.00150 16 5PY 0.00000 0.00480 0.00000 0.00000 0.00000 17 5PZ -0.00000 -0.00000 -0.00097 0.00000 -0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 0.00000 0.00000 0.00341 -0.00020 0.00000 29 2S 0.00000 0.00000 0.00458 -0.00027 -0.00000 30 2PX 0.00238 0.00000 0.00000 0.00000 0.00019 31 2PY 0.00000 0.00238 0.00000 0.00000 0.00000 32 2PZ 0.00000 0.00000 0.00029 0.00002 0.00000 33 3S -0.00000 -0.00000 -0.04369 0.00316 0.00000 34 3PX 0.01397 0.00000 0.00000 0.00000 0.00122 35 3PY 0.00000 0.01397 0.00000 0.00000 0.00000 36 3PZ 0.00000 0.00000 0.00093 0.00014 0.00000 37 4S -0.00000 -0.00000 -0.06331 0.00333 0.00000 38 4PX 0.02912 0.00000 0.00000 0.00000 0.00359 39 4PY 0.00000 0.02912 0.00000 0.00000 0.00000 40 4PZ 0.00000 0.00000 -0.00074 0.00007 0.00000 41 5S -0.00000 -0.00000 -0.00858 -0.00128 0.00000 42 5PX -0.00210 0.00000 -0.00000 -0.00000 -0.00046 43 5PY 0.00000 -0.00210 -0.00000 -0.00000 0.00000 44 5PZ -0.00000 -0.00000 0.00110 -0.00015 -0.00000 45 6D 0 0.00000 0.00000 -0.00000 0.00000 0.00000 46 6D+1 0.00005 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00005 0.00000 0.00000 0.00000 48 6D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00000 0.00011 0.00000 0.00000 51 7D+1 0.00156 0.00000 0.00000 0.00000 0.00005 52 7D-1 0.00000 0.00156 0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00000 -0.00000 -0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 O 1S 0.00000 0.00000 0.00341 -0.00020 0.00000 56 2S 0.00000 0.00000 0.00458 -0.00027 0.00000 57 2PX 0.00238 0.00000 0.00000 0.00000 0.00019 58 2PY 0.00000 0.00238 0.00000 0.00000 0.00000 59 2PZ 0.00000 0.00000 0.00029 0.00002 0.00000 60 3S 0.00000 -0.00000 -0.04369 0.00316 0.00000 61 3PX 0.01397 0.00000 0.00000 0.00000 0.00122 62 3PY 0.00000 0.01397 0.00000 0.00000 0.00000 63 3PZ 0.00000 0.00000 0.00093 0.00014 0.00000 64 4S 0.00000 -0.00000 -0.06331 0.00333 0.00000 65 4PX 0.02912 0.00000 0.00000 0.00000 0.00359 66 4PY 0.00000 0.02912 0.00000 0.00000 0.00000 67 4PZ 0.00000 0.00000 -0.00074 0.00007 0.00000 68 5S 0.00000 -0.00000 -0.00858 -0.00128 0.00000 69 5PX -0.00210 0.00000 0.00000 0.00000 -0.00046 70 5PY 0.00000 -0.00210 -0.00000 -0.00000 0.00000 71 5PZ 0.00000 -0.00000 0.00110 -0.00015 0.00000 72 6D 0 0.00000 0.00000 -0.00000 0.00000 0.00000 73 6D+1 0.00005 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00005 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00000 0.00000 0.00011 0.00000 0.00000 78 7D+1 0.00156 0.00000 0.00000 0.00000 0.00005 79 7D-1 0.00000 0.00156 0.00000 0.00000 0.00000 80 7D+2 0.00000 0.00000 -0.00000 -0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 5PY 0.00150 17 5PZ -0.00000 0.00023 18 6D 0 0.00000 0.00000 0.00221 19 6D+1 0.00000 0.00000 0.00000 0.00261 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00261 21 6D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00000 23 7D 0 0.00000 0.00000 0.00165 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00232 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00232 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 -0.00000 28 2 O 1S 0.00000 0.00000 -0.00010 -0.00000 -0.00000 29 2S -0.00000 -0.00002 -0.00013 -0.00000 -0.00000 30 2PX 0.00000 0.00000 0.00000 0.00058 0.00000 31 2PY 0.00019 0.00000 0.00000 0.00000 0.00058 32 2PZ 0.00000 0.00005 0.00108 0.00000 0.00000 33 3S 0.00000 0.00076 0.00260 0.00000 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00369 0.00000 35 3PY 0.00122 0.00000 0.00000 0.00000 0.00369 36 3PZ 0.00000 0.00031 0.00300 0.00000 0.00000 37 4S 0.00000 0.00220 0.00005 0.00000 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00274 0.00000 39 4PY 0.00359 0.00000 0.00000 0.00000 0.00274 40 4PZ 0.00000 0.00074 0.00001 0.00000 0.00000 41 5S 0.00000 0.00061 -0.00005 -0.00000 -0.00000 42 5PX 0.00000 -0.00000 0.00000 0.00012 0.00000 43 5PY -0.00046 -0.00000 0.00000 0.00000 0.00012 44 5PZ -0.00000 0.00003 0.00001 -0.00000 -0.00000 45 6D 0 0.00000 0.00000 0.00009 0.00000 0.00000 46 6D+1 0.00000 -0.00000 0.00000 0.00004 0.00000 47 6D-1 0.00000 -0.00000 0.00000 0.00000 0.00004 48 6D+2 0.00000 -0.00000 -0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00001 0.00007 0.00000 0.00000 51 7D+1 0.00000 -0.00000 0.00000 0.00039 0.00000 52 7D-1 0.00005 -0.00000 0.00000 0.00000 0.00039 53 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 O 1S 0.00000 0.00000 -0.00010 0.00000 -0.00000 56 2S -0.00000 -0.00002 -0.00013 0.00000 -0.00000 57 2PX 0.00000 0.00000 0.00000 0.00058 0.00000 58 2PY 0.00019 0.00000 0.00000 0.00000 0.00058 59 2PZ 0.00000 0.00005 0.00108 0.00000 0.00000 60 3S 0.00000 0.00076 0.00260 0.00000 0.00000 61 3PX 0.00000 0.00000 0.00000 0.00369 0.00000 62 3PY 0.00122 0.00000 0.00000 0.00000 0.00369 63 3PZ 0.00000 0.00031 0.00300 0.00000 0.00000 64 4S 0.00000 0.00220 0.00005 0.00000 0.00000 65 4PX 0.00000 0.00000 0.00000 0.00274 0.00000 66 4PY 0.00359 0.00000 0.00000 0.00000 0.00274 67 4PZ 0.00000 0.00074 0.00001 0.00000 0.00000 68 5S 0.00000 0.00061 -0.00005 0.00000 -0.00000 69 5PX 0.00000 0.00000 0.00000 0.00012 0.00000 70 5PY -0.00046 -0.00000 0.00000 0.00000 0.00012 71 5PZ -0.00000 0.00003 0.00001 0.00000 -0.00000 72 6D 0 0.00000 0.00000 0.00009 0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00004 0.00000 74 6D-1 0.00000 -0.00000 0.00000 0.00000 0.00004 75 6D+2 0.00000 -0.00000 -0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00000 0.00001 0.00007 0.00000 0.00000 78 7D+1 0.00000 0.00000 0.00000 0.00039 0.00000 79 7D-1 0.00005 -0.00000 0.00000 0.00000 0.00039 80 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6D+2 -0.00000 22 6D-2 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00623 24 7D+1 -0.00000 -0.00000 -0.00000 0.00986 25 7D-1 0.00000 -0.00000 -0.00000 0.00000 0.00986 26 7D+2 -0.00000 0.00000 0.00000 -0.00000 -0.00000 27 7D-2 0.00000 0.00000 0.00000 -0.00000 -0.00000 28 2 O 1S 0.00000 0.00000 -0.00135 -0.00000 -0.00000 29 2S 0.00000 0.00000 -0.00201 -0.00000 -0.00000 30 2PX 0.00000 0.00000 0.00000 0.00426 0.00000 31 2PY 0.00000 0.00000 0.00000 0.00000 0.00426 32 2PZ 0.00000 0.00000 0.00059 0.00000 0.00000 33 3S -0.00000 0.00000 0.01560 0.00000 0.00000 34 3PX 0.00000 0.00000 0.00000 0.01914 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.01914 36 3PZ -0.00000 0.00000 0.00078 0.00000 0.00000 37 4S -0.00000 0.00000 0.00318 0.00000 0.00000 38 4PX 0.00000 0.00000 0.00000 0.02016 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.02016 40 4PZ -0.00000 0.00000 -0.00079 0.00000 0.00000 41 5S 0.00000 0.00000 -0.00045 -0.00000 -0.00000 42 5PX 0.00000 0.00000 0.00000 0.00157 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00157 44 5PZ 0.00000 0.00000 0.00019 -0.00000 -0.00000 45 6D 0 -0.00000 0.00000 -0.00001 0.00000 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00007 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00007 48 6D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 49 6D-2 0.00000 -0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00000 -0.00008 0.00000 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00069 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00069 53 7D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 54 7D-2 0.00000 -0.00000 0.00000 0.00000 0.00000 55 3 O 1S 0.00000 0.00000 -0.00135 0.00000 -0.00000 56 2S 0.00000 0.00000 -0.00201 0.00000 -0.00000 57 2PX 0.00000 0.00000 0.00000 0.00426 0.00000 58 2PY 0.00000 0.00000 0.00000 0.00000 0.00426 59 2PZ 0.00000 0.00000 0.00059 0.00000 0.00000 60 3S -0.00000 0.00000 0.01560 0.00000 0.00000 61 3PX 0.00000 0.00000 0.00000 0.01914 0.00000 62 3PY 0.00000 0.00000 0.00000 0.00000 0.01914 63 3PZ -0.00000 0.00000 0.00078 0.00000 0.00000 64 4S -0.00000 0.00000 0.00318 0.00000 0.00000 65 4PX 0.00000 0.00000 0.00000 0.02016 0.00000 66 4PY 0.00000 0.00000 0.00000 0.00000 0.02016 67 4PZ -0.00000 0.00000 -0.00079 0.00000 0.00000 68 5S 0.00000 0.00000 -0.00045 0.00000 -0.00000 69 5PX 0.00000 0.00000 0.00000 0.00157 0.00000 70 5PY 0.00000 0.00000 0.00000 0.00000 0.00157 71 5PZ 0.00000 0.00000 0.00019 0.00000 -0.00000 72 6D 0 -0.00000 0.00000 -0.00001 0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00007 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00007 75 6D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 76 6D-2 0.00000 -0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00000 0.00000 -0.00008 0.00000 0.00000 78 7D+1 0.00000 0.00000 0.00000 0.00069 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00069 80 7D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 81 7D-2 0.00000 -0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 7D+2 -0.00000 27 7D-2 0.00000 0.00000 28 2 O 1S 0.00000 0.00000 0.63980 29 2S -0.00000 0.00000 0.51337 0.52354 30 2PX 0.00000 0.00000 0.00000 0.00000 0.14875 31 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 2PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 33 3S 0.00000 0.00000 -0.04682 -0.09054 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.13362 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ -0.00000 0.00000 0.00000 0.00000 0.00000 37 4S 0.00000 0.00000 -0.02235 -0.03680 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.03437 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S -0.00000 0.00000 -0.00129 -0.00191 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00100 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 45 6D 0 -0.00000 0.00000 0.00000 0.00000 0.00000 46 6D+1 0.00000 0.00000 -0.00000 -0.00000 0.00000 47 6D-1 0.00000 0.00000 -0.00000 -0.00000 0.00000 48 6D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 49 6D-2 0.00000 -0.00000 0.00000 0.00000 0.00000 50 7D 0 -0.00000 0.00000 0.00000 0.00000 0.00000 51 7D+1 0.00000 0.00000 -0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 -0.00000 0.00000 0.00000 53 7D+2 -0.00000 0.00000 0.00000 -0.00000 0.00000 54 7D-2 0.00000 -0.00000 0.00000 0.00000 0.00000 55 3 O 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 56 2S -0.00000 0.00000 -0.00000 0.00000 -0.00000 57 2PX 0.00000 0.00000 0.00000 -0.00000 -0.00000 58 2PY 0.00000 0.00000 0.00000 -0.00000 0.00000 59 2PZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 60 3S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 61 3PX 0.00000 0.00000 0.00000 0.00000 -0.00000 62 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 3PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 64 4S 0.00000 0.00000 0.00004 0.00005 -0.00000 65 4PX 0.00000 0.00000 0.00000 0.00000 -0.00011 66 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4PZ 0.00000 0.00000 0.00008 0.00011 -0.00000 68 5S -0.00000 0.00000 0.00038 0.00048 -0.00000 69 5PX 0.00000 0.00000 0.00000 0.00000 -0.00029 70 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 5PZ 0.00000 0.00000 0.00029 0.00038 -0.00000 72 6D 0 -0.00000 0.00000 0.00000 -0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00000 74 6D-1 0.00000 0.00000 0.00000 -0.00000 0.00000 75 6D+2 -0.00000 0.00000 -0.00000 -0.00000 0.00000 76 6D-2 0.00000 -0.00000 0.00000 0.00000 -0.00000 77 7D 0 -0.00000 0.00000 0.00000 0.00000 0.00000 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 -0.00000 0.00000 0.00000 -0.00000 0.00000 81 7D-2 0.00000 -0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 2PY 0.14875 32 2PZ -0.00000 0.13452 33 3S 0.00000 0.00000 0.69683 34 3PX 0.00000 0.00000 0.00000 0.32048 35 3PY 0.13362 0.00000 0.00000 0.00000 0.32048 36 3PZ 0.00000 0.11497 0.00000 0.00000 0.00000 37 4S 0.00000 0.00000 0.44890 0.00000 0.00000 38 4PX 0.00000 0.00000 0.00000 0.15990 0.00000 39 4PY 0.03437 0.00000 0.00000 0.00000 0.15990 40 4PZ 0.00000 0.02085 0.00000 -0.00000 -0.00000 41 5S 0.00000 0.00000 0.02579 0.00000 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00604 0.00000 43 5PY 0.00100 0.00000 0.00000 0.00000 0.00604 44 5PZ -0.00000 0.00011 0.00000 -0.00000 -0.00000 45 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 6D+1 0.00000 0.00000 -0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 -0.00000 0.00000 0.00000 48 6D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 7D+1 0.00000 0.00000 -0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 -0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 O 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 56 2S -0.00000 -0.00000 -0.00000 0.00000 0.00000 57 2PX 0.00000 -0.00000 0.00000 -0.00000 0.00000 58 2PY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 59 2PZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 60 3S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 61 3PX 0.00000 -0.00000 -0.00000 -0.00001 0.00000 62 3PY -0.00000 -0.00000 -0.00000 0.00000 -0.00001 63 3PZ -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 64 4S -0.00000 -0.00009 -0.00094 0.00000 -0.00000 65 4PX 0.00000 -0.00000 0.00000 -0.00104 0.00000 66 4PY -0.00011 -0.00000 -0.00000 0.00000 -0.00104 67 4PZ -0.00000 -0.00042 -0.00223 0.00000 -0.00000 68 5S -0.00000 -0.00008 -0.00553 0.00000 -0.00000 69 5PX 0.00000 -0.00000 0.00000 -0.00193 0.00000 70 5PY -0.00029 -0.00000 -0.00000 0.00000 -0.00193 71 5PZ -0.00000 -0.00009 -0.00431 0.00000 -0.00000 72 6D 0 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 73 6D+1 0.00000 0.00000 0.00000 -0.00000 0.00000 74 6D-1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 75 6D+2 -0.00000 0.00000 -0.00000 0.00000 -0.00000 76 6D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 77 7D 0 0.00000 -0.00000 -0.00004 0.00000 0.00000 78 7D+1 0.00000 0.00000 0.00000 0.00001 0.00000 79 7D-1 0.00000 -0.00000 -0.00000 0.00000 0.00001 80 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3PZ 0.26266 37 4S 0.00000 0.59531 38 4PX 0.00000 0.00000 0.20427 39 4PY 0.00000 0.00000 0.00000 0.20427 40 4PZ 0.09269 0.00000 -0.00000 -0.00000 0.08648 41 5S 0.00000 0.07052 0.00000 0.00000 0.00000 42 5PX -0.00000 0.00000 0.01464 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.01464 0.00000 44 5PZ 0.00073 0.00000 0.00000 0.00000 0.00184 45 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 O 1S 0.00000 0.00004 0.00000 0.00000 0.00008 56 2S 0.00000 0.00005 0.00000 0.00000 0.00011 57 2PX 0.00000 0.00000 -0.00011 0.00000 0.00000 58 2PY -0.00000 -0.00000 0.00000 -0.00011 -0.00000 59 2PZ -0.00000 -0.00009 0.00000 -0.00000 -0.00042 60 3S -0.00002 -0.00094 -0.00000 -0.00000 -0.00223 61 3PX -0.00000 -0.00000 -0.00104 0.00000 -0.00000 62 3PY -0.00000 -0.00000 0.00000 -0.00104 -0.00000 63 3PZ -0.00014 -0.00088 -0.00000 -0.00000 -0.00333 64 4S -0.00088 -0.00642 -0.00000 -0.00000 -0.00531 65 4PX 0.00000 -0.00000 -0.00554 0.00000 -0.00000 66 4PY -0.00000 -0.00000 0.00000 -0.00554 -0.00000 67 4PZ -0.00333 -0.00531 -0.00000 -0.00000 -0.00777 68 5S -0.00048 -0.00983 0.00000 -0.00000 -0.00036 69 5PX 0.00000 0.00000 -0.00602 0.00000 0.00000 70 5PY -0.00000 -0.00000 0.00000 -0.00602 -0.00000 71 5PZ -0.00055 -0.00628 0.00000 -0.00000 -0.00073 72 6D 0 -0.00000 -0.00001 0.00000 -0.00000 -0.00003 73 6D+1 0.00000 0.00000 -0.00000 0.00000 0.00000 74 6D-1 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 75 6D+2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 76 6D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 77 7D 0 -0.00012 -0.00031 0.00000 0.00000 -0.00054 78 7D+1 0.00000 0.00000 0.00012 0.00000 0.00000 79 7D-1 -0.00000 -0.00000 0.00000 0.00012 -0.00000 80 7D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 5S 0.02152 42 5PX 0.00000 0.00498 43 5PY 0.00000 0.00000 0.00498 44 5PZ 0.00000 -0.00000 -0.00000 0.00085 45 6D 0 0.00000 0.00000 0.00000 0.00000 0.00049 46 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00000 48 6D+2 -0.00000 0.00000 0.00000 0.00000 -0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00000 0.00000 0.00000 0.00033 51 7D+1 0.00000 0.00000 0.00000 0.00000 -0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 -0.00000 53 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 O 1S 0.00038 0.00000 0.00000 0.00029 0.00000 56 2S 0.00048 0.00000 0.00000 0.00038 -0.00000 57 2PX 0.00000 -0.00029 0.00000 0.00000 -0.00000 58 2PY -0.00000 0.00000 -0.00029 -0.00000 -0.00000 59 2PZ -0.00008 0.00000 -0.00000 -0.00009 -0.00000 60 3S -0.00553 -0.00000 -0.00000 -0.00431 -0.00000 61 3PX -0.00000 -0.00193 0.00000 -0.00000 -0.00000 62 3PY -0.00000 0.00000 -0.00193 -0.00000 -0.00000 63 3PZ -0.00048 -0.00000 -0.00000 -0.00055 -0.00000 64 4S -0.00983 -0.00000 -0.00000 -0.00628 -0.00001 65 4PX -0.00000 -0.00602 0.00000 -0.00000 -0.00000 66 4PY -0.00000 0.00000 -0.00602 -0.00000 -0.00000 67 4PZ -0.00036 -0.00000 -0.00000 -0.00073 -0.00003 68 5S -0.00185 -0.00000 -0.00000 -0.00058 -0.00000 69 5PX -0.00000 -0.00199 0.00000 -0.00000 -0.00000 70 5PY -0.00000 0.00000 -0.00199 -0.00000 -0.00000 71 5PZ -0.00058 -0.00000 -0.00000 -0.00012 -0.00000 72 6D 0 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 73 6D+1 0.00000 -0.00001 0.00000 0.00000 -0.00000 74 6D-1 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 75 6D+2 -0.00000 0.00000 -0.00000 -0.00000 0.00000 76 6D-2 0.00000 -0.00000 0.00000 0.00000 0.00000 77 7D 0 -0.00006 0.00000 -0.00000 -0.00002 -0.00000 78 7D+1 0.00000 -0.00014 0.00000 0.00000 0.00000 79 7D-1 -0.00000 0.00000 -0.00014 -0.00000 -0.00000 80 7D+2 0.00000 0.00000 -0.00000 0.00000 -0.00000 81 7D-2 0.00000 -0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 6D+1 0.00018 47 6D-1 0.00000 0.00018 48 6D+2 -0.00000 0.00000 -0.00000 49 6D-2 0.00000 -0.00000 0.00000 0.00000 50 7D 0 -0.00000 -0.00000 0.00000 0.00000 0.00115 51 7D+1 0.00029 0.00000 -0.00000 -0.00000 0.00000 52 7D-1 0.00000 0.00029 0.00000 -0.00000 0.00000 53 7D+2 -0.00000 0.00000 -0.00000 0.00000 -0.00000 54 7D-2 0.00000 -0.00000 0.00000 0.00000 0.00000 55 3 O 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 56 2S -0.00000 -0.00000 -0.00000 0.00000 0.00000 57 2PX -0.00000 0.00000 -0.00000 -0.00000 0.00000 58 2PY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 59 2PZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 60 3S -0.00000 -0.00000 -0.00000 0.00000 -0.00004 61 3PX -0.00000 0.00000 -0.00000 -0.00000 0.00000 62 3PY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 63 3PZ -0.00000 -0.00000 0.00000 0.00000 -0.00012 64 4S -0.00000 -0.00000 -0.00000 0.00000 -0.00031 65 4PX -0.00000 0.00000 -0.00000 -0.00000 0.00000 66 4PY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 67 4PZ -0.00000 -0.00000 -0.00000 0.00000 -0.00054 68 5S -0.00000 -0.00000 -0.00000 0.00000 -0.00006 69 5PX -0.00001 0.00000 -0.00000 -0.00000 -0.00000 70 5PY 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 71 5PZ -0.00000 -0.00000 -0.00000 0.00000 -0.00002 72 6D 0 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00000 75 6D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 77 7D 0 0.00000 -0.00000 -0.00000 0.00000 -0.00005 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 0.00000 0.00000 -0.00000 0.00000 -0.00000 81 7D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 51 52 53 54 55 51 7D+1 0.00234 52 7D-1 0.00000 0.00234 53 7D+2 -0.00000 0.00000 0.00000 54 7D-2 0.00000 -0.00000 0.00000 0.00000 55 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.63980 56 2S 0.00000 0.00000 -0.00000 0.00000 0.51337 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PZ -0.00000 -0.00000 0.00000 0.00000 0.00000 60 3S -0.00000 -0.00000 0.00000 0.00000 -0.04682 61 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 63 3PZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 64 4S -0.00000 -0.00000 -0.00000 0.00000 -0.02235 65 4PX 0.00012 0.00000 0.00000 0.00000 0.00000 66 4PY 0.00000 0.00012 0.00000 0.00000 0.00000 67 4PZ -0.00000 -0.00000 0.00000 0.00000 0.00000 68 5S -0.00000 -0.00000 0.00000 0.00000 -0.00129 69 5PX -0.00014 0.00000 -0.00000 -0.00000 0.00000 70 5PY 0.00000 -0.00014 -0.00000 -0.00000 0.00000 71 5PZ -0.00000 -0.00000 0.00000 0.00000 0.00000 72 6D 0 -0.00000 -0.00000 -0.00000 0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 77 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 78 7D+1 0.00003 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00003 0.00000 0.00000 0.00000 80 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 56 57 58 59 60 56 2S 0.52354 57 2PX 0.00000 0.14875 58 2PY 0.00000 0.00000 0.14875 59 2PZ 0.00000 0.00000 0.00000 0.13452 60 3S -0.09054 0.00000 0.00000 0.00000 0.69683 61 3PX 0.00000 0.13362 0.00000 0.00000 0.00000 62 3PY 0.00000 0.00000 0.13362 0.00000 0.00000 63 3PZ 0.00000 0.00000 0.00000 0.11497 0.00000 64 4S -0.03680 0.00000 0.00000 0.00000 0.44890 65 4PX 0.00000 0.03437 0.00000 0.00000 0.00000 66 4PY 0.00000 0.00000 0.03437 0.00000 0.00000 67 4PZ 0.00000 0.00000 0.00000 0.02085 0.00000 68 5S -0.00191 0.00000 0.00000 0.00000 0.02579 69 5PX 0.00000 0.00100 0.00000 0.00000 0.00000 70 5PY 0.00000 0.00000 0.00100 0.00000 0.00000 71 5PZ 0.00000 0.00000 0.00000 0.00011 0.00000 72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 -0.00000 0.00000 0.00000 0.00000 -0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 3PX 0.32048 62 3PY 0.00000 0.32048 63 3PZ 0.00000 0.00000 0.26266 64 4S 0.00000 0.00000 0.00000 0.59531 65 4PX 0.15990 0.00000 0.00000 0.00000 0.20427 66 4PY 0.00000 0.15990 0.00000 0.00000 0.00000 67 4PZ 0.00000 0.00000 0.09269 0.00000 0.00000 68 5S 0.00000 0.00000 0.00000 0.07052 0.00000 69 5PX 0.00604 0.00000 0.00000 0.00000 0.01464 70 5PY 0.00000 0.00604 0.00000 0.00000 0.00000 71 5PZ 0.00000 0.00000 0.00073 0.00000 0.00000 72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 4PY 0.20427 67 4PZ 0.00000 0.08648 68 5S 0.00000 0.00000 0.02152 69 5PX 0.00000 0.00000 0.00000 0.00498 70 5PY 0.01464 0.00000 0.00000 0.00000 0.00498 71 5PZ 0.00000 0.00184 0.00000 0.00000 0.00000 72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 5PZ 0.00085 72 6D 0 0.00000 0.00049 73 6D+1 0.00000 0.00000 0.00018 74 6D-1 0.00000 0.00000 0.00000 0.00018 75 6D+2 0.00000 -0.00000 0.00000 0.00000 -0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00000 0.00033 0.00000 0.00000 0.00000 78 7D+1 0.00000 0.00000 0.00029 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00029 0.00000 80 7D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6D-2 0.00000 77 7D 0 0.00000 0.00115 78 7D+1 0.00000 0.00000 0.00234 79 7D-1 0.00000 0.00000 0.00000 0.00234 80 7D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 81 81 7D-2 0.00000 Gross orbital populations: 1 1 1 C 1S 1.10365 2 2S 0.88404 3 2PX 0.17793 4 2PY 0.17793 5 2PZ 0.30267 6 3S 0.79233 7 3PX 0.39716 8 3PY 0.39716 9 3PZ 0.40684 10 4S 0.36279 11 4PX 0.18823 12 4PY 0.18823 13 4PZ -0.18267 14 5S 0.02151 15 5PX 0.01932 16 5PY 0.01932 17 5PZ 0.00739 18 6D 0 0.01715 19 6D+1 0.02007 20 6D-1 0.02007 21 6D+2 -0.00000 22 6D-2 0.00000 23 7D 0 0.03920 24 7D+1 0.10394 25 7D-1 0.10394 26 7D+2 -0.00000 27 7D-2 0.00000 28 2 O 1S 1.08397 29 2S 0.90896 30 2PX 0.32937 31 2PY 0.32937 32 2PZ 0.30771 33 3S 1.02489 34 3PX 0.68469 35 3PY 0.68469 36 3PZ 0.64059 37 4S 0.83764 38 4PX 0.50452 39 4PY 0.50452 40 4PZ 0.29307 41 5S 0.02833 42 5PX 0.01329 43 5PY 0.01329 44 5PZ -0.01221 45 6D 0 0.00254 46 6D+1 0.00096 47 6D-1 0.00096 48 6D+2 -0.00000 49 6D-2 0.00000 50 7D 0 0.00707 51 7D+1 0.01384 52 7D-1 0.01384 53 7D+2 -0.00000 54 7D-2 0.00000 55 3 O 1S 1.08397 56 2S 0.90896 57 2PX 0.32937 58 2PY 0.32937 59 2PZ 0.30771 60 3S 1.02489 61 3PX 0.68469 62 3PY 0.68469 63 3PZ 0.64059 64 4S 0.83764 65 4PX 0.50452 66 4PY 0.50452 67 4PZ 0.29307 68 5S 0.02833 69 5PX 0.01329 70 5PY 0.01329 71 5PZ -0.01221 72 6D 0 0.00254 73 6D+1 0.00096 74 6D-1 0.00096 75 6D+2 -0.00000 76 6D-2 0.00000 77 7D 0 0.00707 78 7D+1 0.01384 79 7D-1 0.01384 80 7D+2 -0.00000 81 7D-2 0.00000 Condensed to atoms (all electrons): 1 2 3 1 C 4.643692 0.462256 0.462256 2 O 0.462256 7.905403 -0.151760 3 O 0.462256 -0.151760 7.905403 Mulliken charges: 1 1 C 0.431797 2 O -0.215898 3 O -0.215898 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.431797 2 O -0.215898 3 O -0.215898 Electronic spatial extent (au): = 113.4379 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.9160 YY= -14.9160 ZZ= -19.2893 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4578 YY= 1.4578 ZZ= -2.9155 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.1701 YYYY= -12.1701 ZZZZ= -103.3353 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.0567 XXZZ= -19.0783 YYZZ= -19.0783 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 5.837913475724D+01 E-N=-5.609079589826D+02 KE= 1.880638517988D+02 Symmetry AG KE= 1.013607758883D+02 Symmetry B1G KE= 2.126182215339D-33 Symmetry B2G KE= 4.943157182535D+00 Symmetry B3G KE= 4.943157182535D+00 Symmetry AU KE= 2.662974882505D-34 Symmetry B1U KE= 6.945213848858D+01 Symmetry B2U KE= 3.682311528416D+00 Symmetry B3U KE= 3.682311528416D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -19.214866 29.126330 2 (SGG)--O -19.214846 29.127348 3 (SGG)--O -10.368717 15.945833 4 (SGG)--O -1.176098 2.809496 5 (SGU)--O -1.136620 2.933400 6 (SGG)--O -0.576021 2.797711 7 (SGU)--O -0.534353 2.666339 8 (PIU)--O -0.529040 1.841156 9 (PIU)--O -0.529040 1.841156 10 (PIG)--O -0.385451 2.471579 11 (PIG)--O -0.385451 2.471579 12 (SGG)--V -0.019154 0.623639 13 (PIU)--V 0.018645 2.348638 14 (PIU)--V 0.018645 2.348638 15 (SGU)--V 0.051845 0.233935 16 (PIU)--V 0.053860 0.260451 17 (PIU)--V 0.053860 0.260451 18 (SGG)--V 0.134922 1.096328 19 (SGG)--V 0.176019 0.887405 20 (PIG)--V 0.186131 0.518866 21 (PIG)--V 0.186131 0.518866 22 (SGU)--V 0.235905 0.371691 23 (PIU)--V 0.255778 0.625230 24 (PIU)--V 0.255778 0.625230 25 (SGU)--V 0.278544 0.767605 26 (SGG)--V 0.327141 1.797627 27 (PIU)--V 0.535979 1.396270 28 (PIU)--V 0.535979 1.396270 29 (DLTG)--V 0.570295 1.116058 30 (DLTG)--V 0.570295 1.116058 31 (SGU)--V 0.664737 1.224525 32 (SGG)--V 0.701547 2.064161 33 (SGU)--V 0.848014 3.867665 34 (PIG)--V 0.926510 1.569844 35 (PIG)--V 0.926510 1.569844 36 (SGG)--V 0.953254 1.959806 37 (PIG)--V 0.996831 2.886359 38 (PIG)--V 0.996831 2.886359 39 (PIU)--V 1.091921 2.613878 40 (PIU)--V 1.091921 2.613878 41 (SGU)--V 1.123504 3.452406 42 (SGG)--V 1.279142 3.606855 43 (DLTU)--V 1.398754 2.276037 44 (DLTU)--V 1.398754 2.276037 45 (DLTG)--V 1.646903 2.512925 46 (DLTG)--V 1.646903 2.512925 47 (SGU)--V 1.829921 4.702968 48 (PIU)--V 1.891112 3.238990 49 (PIU)--V 1.891112 3.238990 50 (SGG)--V 2.012053 4.606593 51 (PIG)--V 2.355041 3.341358 52 (PIG)--V 2.355041 3.341358 53 (SGG)--V 2.528296 4.394454 54 (SGU)--V 2.637674 4.688656 55 (PIU)--V 2.727321 6.179676 56 (PIU)--V 2.727321 6.179676 57 (DLTG)--V 3.111941 4.897302 58 (DLTG)--V 3.111941 4.897302 59 (PIG)--V 3.354120 5.464249 60 (PIG)--V 3.354120 5.464249 61 (SGU)--V 3.368965 6.802786 62 (SGG)--V 3.871096 6.950632 63 (PIU)--V 4.939512 11.794318 64 (PIU)--V 4.939512 11.794318 65 (PIG)--V 5.024036 11.665361 66 (PIG)--V 5.024036 11.665361 67 (SGG)--V 5.737731 12.353457 68 (SGU)--V 5.919594 12.416557 69 (DLTU)--V 6.620408 10.121521 70 (DLTU)--V 6.620408 10.121521 71 (DLTG)--V 6.730071 10.212082 72 (DLTG)--V 6.730071 10.212082 73 (PIU)--V 6.894185 10.395359 74 (PIU)--V 6.894185 10.395359 75 (SGU)--V 7.151627 10.878716 76 (PIG)--V 7.227821 10.689930 77 (PIG)--V 7.227821 10.689930 78 (SGG)--V 7.396069 11.204009 79 (SGG)--V 24.201530 60.605645 80 (SGU)--V 49.917886 123.687220 81 (SGG)--V 49.935805 123.664895 Total kinetic energy from orbitals= 1.880638517988D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: CO2 carbon dioxide Storage needed: 20127 in NPA, 26523 in NBO ( 104857537 available) GSVD: LWork= 2337 too small for GESVD, short by 5715 words or 5715 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99971 -10.25577 2 C 1 S Val( 2S) 0.64896 -0.11678 3 C 1 S Ryd( 5S) 0.00013 16.86651 4 C 1 S Ryd( 3S) 0.00006 0.56088 5 C 1 S Ryd( 4S) 0.00000 4.81455 6 C 1 px Val( 2p) 0.75646 -0.16289 7 C 1 px Ryd( 3p) 0.00075 0.80300 8 C 1 px Ryd( 5p) 0.00014 1.39995 9 C 1 px Ryd( 4p) 0.00000 1.06951 10 C 1 py Val( 2p) 0.75646 -0.16289 11 C 1 py Ryd( 3p) 0.00075 0.80300 12 C 1 py Ryd( 5p) 0.00014 1.39995 13 C 1 py Ryd( 4p) 0.00000 1.06951 14 C 1 pz Val( 2p) 0.79111 0.07258 15 C 1 pz Ryd( 4p) 0.02431 1.14437 16 C 1 pz Ryd( 5p) 0.00072 1.43364 17 C 1 pz Ryd( 3p) 0.00002 1.03951 18 C 1 dxy Ryd( 4d) 0.00000 2.45002 19 C 1 dxy Ryd( 3d) 0.00000 1.54387 20 C 1 dxz Ryd( 4d) 0.00250 3.29684 21 C 1 dxz Ryd( 3d) 0.00000 2.50809 22 C 1 dyz Ryd( 4d) 0.00250 3.29684 23 C 1 dyz Ryd( 3d) 0.00000 2.50809 24 C 1 dx2y2 Ryd( 4d) 0.00000 2.45002 25 C 1 dx2y2 Ryd( 3d) 0.00000 1.54387 26 C 1 dz2 Ryd( 4d) 0.00118 4.14893 27 C 1 dz2 Ryd( 3d) 0.00007 2.71645 28 O 2 S Cor( 1S) 1.99971 -18.94272 29 O 2 S Val( 2S) 1.72064 -0.97117 30 O 2 S Ryd( 4S) 0.00041 2.62079 31 O 2 S Ryd( 3S) 0.00008 1.18968 32 O 2 S Ryd( 5S) 0.00000 49.10583 33 O 2 px Val( 2p) 1.61114 -0.34205 34 O 2 px Ryd( 4p) 0.00117 0.69406 35 O 2 px Ryd( 5p) 0.00000 4.84854 36 O 2 px Ryd( 3p) 0.00000 0.69226 37 O 2 py Val( 2p) 1.61114 -0.34205 38 O 2 py Ryd( 4p) 0.00117 0.69406 39 O 2 py Ryd( 5p) 0.00000 4.84854 40 O 2 py Ryd( 3p) 0.00000 0.69226 41 O 2 pz Val( 2p) 1.53505 -0.37048 42 O 2 pz Ryd( 3p) 0.00069 0.86654 43 O 2 pz Ryd( 5p) 0.00007 5.47778 44 O 2 pz Ryd( 4p) 0.00002 1.09867 45 O 2 dxy Ryd( 3d) 0.00000 1.41769 46 O 2 dxy Ryd( 4d) 0.00000 6.62455 47 O 2 dxz Ryd( 3d) 0.00768 1.60368 48 O 2 dxz Ryd( 4d) 0.00009 6.82842 49 O 2 dyz Ryd( 3d) 0.00768 1.60368 50 O 2 dyz Ryd( 4d) 0.00009 6.82842 51 O 2 dx2y2 Ryd( 3d) 0.00000 1.41769 52 O 2 dx2y2 Ryd( 4d) 0.00000 6.62455 53 O 2 dz2 Ryd( 3d) 0.01014 2.23155 54 O 2 dz2 Ryd( 4d) 0.00004 7.00216 55 O 3 S Cor( 1S) 1.99971 -18.94272 56 O 3 S Val( 2S) 1.72064 -0.97117 57 O 3 S Ryd( 4S) 0.00041 2.62079 58 O 3 S Ryd( 3S) 0.00008 1.18968 59 O 3 S Ryd( 5S) 0.00000 49.10583 60 O 3 px Val( 2p) 1.61114 -0.34205 61 O 3 px Ryd( 4p) 0.00117 0.69406 62 O 3 px Ryd( 5p) 0.00000 4.84854 63 O 3 px Ryd( 3p) 0.00000 0.69226 64 O 3 py Val( 2p) 1.61114 -0.34205 65 O 3 py Ryd( 4p) 0.00117 0.69406 66 O 3 py Ryd( 5p) 0.00000 4.84854 67 O 3 py Ryd( 3p) 0.00000 0.69226 68 O 3 pz Val( 2p) 1.53505 -0.37048 69 O 3 pz Ryd( 3p) 0.00069 0.86654 70 O 3 pz Ryd( 5p) 0.00007 5.47778 71 O 3 pz Ryd( 4p) 0.00002 1.09867 72 O 3 dxy Ryd( 3d) 0.00000 1.41769 73 O 3 dxy Ryd( 4d) 0.00000 6.62455 74 O 3 dxz Ryd( 3d) 0.00768 1.60368 75 O 3 dxz Ryd( 4d) 0.00009 6.82842 76 O 3 dyz Ryd( 3d) 0.00768 1.60368 77 O 3 dyz Ryd( 4d) 0.00009 6.82842 78 O 3 dx2y2 Ryd( 3d) 0.00000 1.41769 79 O 3 dx2y2 Ryd( 4d) 0.00000 6.62455 80 O 3 dz2 Ryd( 3d) 0.01014 2.23155 81 O 3 dz2 Ryd( 4d) 0.00004 7.00216 WARNING: Population inversion found on atom C 1 Population inversion found on atom O 2 Population inversion found on atom O 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 1.01403 1.99971 2.95299 0.03327 4.98597 O 2 -0.50701 1.99971 6.47796 0.02934 8.50701 O 3 -0.50701 1.99971 6.47796 0.02934 8.50701 ======================================================================= * Total * 0.00000 5.99914 15.90892 0.09194 22.00000 Natural Population -------------------------------------------------------- Core 5.99914 ( 99.9856% of 6) Valence 15.90892 ( 99.4307% of 16) Natural Minimal Basis 21.90806 ( 99.5821% of 22) Natural Rydberg Basis 0.09194 ( 0.4179% of 22) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.65)2p( 2.30)4p( 0.02)4d( 0.01) O 2 [core]2S( 1.72)2p( 4.76)3d( 0.03) O 3 [core]2S( 1.72)2p( 4.76)3d( 0.03) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 21.18000 0.82000 3 4 0 4 2 2 0.89 2(2) 1.90 21.18000 0.82000 3 4 0 4 2 2 0.89 3(1) 1.80 21.18000 0.82000 3 4 0 4 2 2 0.89 4(2) 1.80 21.18000 0.82000 3 4 0 4 2 2 0.89 5(1) 1.70 21.18000 0.82000 3 4 0 4 2 2 0.89 6(2) 1.70 21.18000 0.82000 3 4 0 4 2 2 0.89 7(1) 1.60 20.42015 1.57985 3 2 0 6 0 2 0.89 8(2) 1.60 20.42015 1.57985 3 2 0 6 0 2 0.89 9(1) 1.50 20.42015 1.57985 3 2 0 6 0 2 0.89 10(2) 1.50 20.42015 1.57985 3 2 0 6 0 2 0.89 11(1) 1.90 21.18000 0.82000 3 4 0 4 2 2 0.89 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 5.99913 ( 99.986% of 6) Valence Lewis 15.18087 ( 94.880% of 16) ================== ============================ Total Lewis 21.18000 ( 96.273% of 22) ----------------------------------------------------- Valence non-Lewis 0.78327 ( 3.560% of 22) Rydberg non-Lewis 0.03673 ( 0.167% of 22) ================== ============================ Total non-Lewis 0.82000 ( 3.727% of 22) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99701) BD ( 1) C 1 - O 2 ( 35.65%) 0.5971* C 1 s( 49.91%)p 1.00( 50.00%)d 0.00( 0.09%) -0.0000 0.7065 -0.0012 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7048 -0.0547 -0.0175 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0288 -0.0049 ( 64.35%) 0.8022* O 2 s( 37.04%)p 1.68( 62.33%)d 0.02( 0.63%) -0.0000 0.6084 -0.0150 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7892 0.0206 0.0026 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0794 0.0056 2. (1.99862) BD ( 2) C 1 - O 2 ( 23.42%) 0.4839* C 1 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 0.0314 0.0137 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0452 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 76.58%) 0.8751* O 2 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0017 -0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0658 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99862) BD ( 3) C 1 - O 2 ( 23.42%) 0.4839* C 1 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 0.0314 0.0137 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0452 0.0010 0.0000 0.0000 0.0000 0.0000 ( 76.58%) 0.8751* O 2 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0017 -0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0658 -0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99701) BD ( 1) C 1 - O 3 ( 35.65%) 0.5971* C 1 s( 49.91%)p 1.00( 50.00%)d 0.00( 0.09%) -0.0000 0.7065 -0.0012 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7048 0.0547 0.0175 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0288 -0.0049 ( 64.35%) 0.8022* O 3 s( 37.04%)p 1.68( 62.33%)d 0.02( 0.63%) -0.0000 0.6084 -0.0150 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7892 -0.0206 -0.0026 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0794 0.0056 5. (1.99971) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 6. (1.99971) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 7. (1.99971) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 8. (1.97611) LP ( 1) O 2 s( 62.90%)p 0.59( 37.00%)d 0.00( 0.09%) -0.0005 0.7931 0.0075 0.0004 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6083 0.0049 0.0037 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0307 -0.0003 9. (1.97611) LP ( 1) O 3 s( 62.90%)p 0.59( 37.00%)d 0.00( 0.09%) -0.0005 0.7931 0.0075 0.0004 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6083 -0.0049 -0.0037 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0307 -0.0003 10. (1.61870) LP ( 2) O 3 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 0.0046 -0.0004 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0682 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.61870) LP ( 3) O 3 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 0.0046 -0.0004 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0682 -0.0017 0.0000 0.0000 0.0000 0.0000 12. (0.02175) RY*( 1) C 1 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0749 0.9931 -0.0906 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 13. (0.00404) RY*( 2) C 1 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0452 -0.0014 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0226 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (0.00404) RY*( 3) C 1 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0452 -0.0014 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0226 0.0000 0.0000 0.0000 0.0000 15. (0.00037) RY*( 4) C 1 s( 34.54%)p 0.00( 0.00%)d 1.89( 65.46%) 0.0000 0.0295 0.5829 0.0696 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.7506 -0.3019 16. (0.00006) RY*( 5) C 1 s( 96.95%)p 0.00( 0.00%)d 0.03( 3.05%) 17. (0.00002) RY*( 6) C 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%) 21. (0.00000) RY*(10) C 1 s( 63.79%)p 0.00( 0.00%)d 0.57( 36.21%) 22. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*(12) C 1 s(100.00%) 24. (0.00000) RY*(13) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*(14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*(16) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*(18) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY*(19) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(20) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY*(21) C 1 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*(22) C 1 s( 4.88%)p 0.00( 0.00%)d19.49( 95.12%) 34. (0.00146) RY*( 1) O 2 s( 0.00%)p 1.00( 82.82%)d 0.21( 17.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0206 0.9091 -0.0360 0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3362 0.2424 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (0.00146) RY*( 2) O 2 s( 0.00%)p 1.00( 82.82%)d 0.21( 17.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0206 0.9091 -0.0360 0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3362 0.2424 0.0000 0.0000 0.0000 0.0000 36. (0.00019) RY*( 3) O 2 s( 35.71%)p 0.43( 15.39%)d 1.37( 48.90%) 0.0000 0.0156 -0.1310 0.5828 -0.0067 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0534 0.1625 -0.3402 0.0941 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.6974 -0.0521 37. (0.00015) RY*( 4) O 2 s( 11.33%)p 5.76( 65.29%)d 2.06( 23.38%) -0.0000 -0.0251 -0.1916 0.2754 0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0533 0.7915 -0.1091 -0.1082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4806 0.0532 38. (0.00004) RY*( 5) O 2 s( 5.07%)p16.09( 81.54%)d 2.64( 13.39%) 39. (0.00000) RY*( 6) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 40. (0.00000) RY*( 7) O 2 s( 52.81%)p 0.63( 33.11%)d 0.27( 14.07%) 41. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 42. (0.00000) RY*( 9) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 43. (0.00000) RY*(10) O 2 s( 99.76%)p 0.00( 0.18%)d 0.00( 0.06%) 44. (0.00000) RY*(11) O 2 s( 92.04%)p 0.06( 5.55%)d 0.03( 2.41%) 45. (0.00000) RY*(12) O 2 s( 1.92%)p41.70( 79.91%)d 9.48( 18.17%) 46. (0.00000) RY*(13) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY*(14) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(15) O 2 s( 0.00%)p 1.00( 12.46%)d 7.03( 87.54%) 49. (0.00000) RY*(16) O 2 s( 0.00%)p 1.00( 5.18%)d18.32( 94.82%) 50. (0.00000) RY*(17) O 2 s( 0.00%)p 1.00( 12.46%)d 7.03( 87.54%) 51. (0.00000) RY*(18) O 2 s( 0.00%)p 1.00( 5.18%)d18.32( 94.82%) 52. (0.00000) RY*(19) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 53. (0.00000) RY*(20) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 54. (0.00000) RY*(21) O 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 55. (0.00000) RY*(22) O 2 s( 1.42%)p13.85( 19.70%)d55.46( 78.88%) 56. (0.00138) RY*( 1) O 3 s( 0.00%)p 1.00( 82.85%)d 0.21( 17.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0276 0.9091 -0.0360 0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3357 -0.2424 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. (0.00138) RY*( 2) O 3 s( 0.00%)p 1.00( 82.85%)d 0.21( 17.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0276 0.9091 -0.0360 0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3357 -0.2424 0.0000 0.0000 0.0000 0.0000 58. (0.00019) RY*( 3) O 3 s( 35.71%)p 0.43( 15.39%)d 1.37( 48.90%) 0.0000 0.0156 -0.1310 0.5828 -0.0067 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0534 -0.1625 0.3402 -0.0941 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.6974 -0.0521 59. (0.00015) RY*( 4) O 3 s( 11.33%)p 5.76( 65.29%)d 2.06( 23.38%) -0.0000 -0.0251 -0.1916 0.2754 0.0092 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0533 -0.7915 0.1091 0.1082 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.4806 0.0532 60. (0.00004) RY*( 5) O 3 s( 5.07%)p16.09( 81.54%)d 2.64( 13.39%) 61. (0.00000) RY*( 6) O 3 s( 99.76%)p 0.00( 0.18%)d 0.00( 0.06%) 62. (0.00000) RY*( 7) O 3 s( 91.87%)p 0.08( 7.53%)d 0.01( 0.60%) 63. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 64. (0.00000) RY*( 9) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 65. (0.00000) RY*(10) O 3 s( 38.69%)p 1.05( 40.45%)d 0.54( 20.86%) 66. (0.00000) RY*(11) O 3 s( 17.34%)p 4.71( 81.62%)d 0.06( 1.04%) 67. (0.00000) RY*(12) O 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 68. (0.00000) RY*(13) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 69. (0.00000) RY*(14) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 70. (0.00000) RY*(15) O 3 s( 0.00%)p 1.00( 12.46%)d 7.03( 87.54%) 71. (0.00000) RY*(16) O 3 s( 0.00%)p 1.00( 5.18%)d18.32( 94.82%) 72. (0.00000) RY*(17) O 3 s( 0.00%)p 1.00( 12.46%)d 7.03( 87.54%) 73. (0.00000) RY*(18) O 3 s( 0.00%)p 1.00( 5.18%)d18.32( 94.82%) 74. (0.00000) RY*(19) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 75. (0.00000) RY*(20) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 76. (0.00000) RY*(21) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 77. (0.00000) RY*(22) O 3 s( 0.29%)p29.96( 8.67%)d99.99( 91.04%) 78. (0.01584) BD*( 1) C 1 - O 2 ( 64.35%) 0.8022* C 1 s( 49.91%)p 1.00( 50.00%)d 0.00( 0.09%) -0.0000 0.7065 -0.0012 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7048 -0.0547 -0.0175 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0288 -0.0049 ( 35.65%) -0.5971* O 2 s( 37.04%)p 1.68( 62.33%)d 0.02( 0.63%) -0.0000 0.6084 -0.0150 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7892 0.0206 0.0026 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0794 0.0056 79. (0.37580) BD*( 2) C 1 - O 2 ( 76.58%) 0.8751* C 1 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 0.0314 0.0137 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0452 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 23.42%) -0.4839* O 2 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0017 -0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0658 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. (0.37580) BD*( 3) C 1 - O 2 ( 76.58%) 0.8751* C 1 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 0.0314 0.0137 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0452 0.0010 0.0000 0.0000 0.0000 0.0000 ( 23.42%) -0.4839* O 2 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0017 -0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0658 -0.0000 0.0000 0.0000 0.0000 0.0000 81. (0.01584) BD*( 1) C 1 - O 3 ( 64.35%) 0.8022* C 1 s( 49.91%)p 1.00( 50.00%)d 0.00( 0.09%) -0.0000 0.7065 -0.0012 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7048 0.0547 0.0175 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0288 -0.0049 ( 35.65%) -0.5971* O 3 s( 37.04%)p 1.68( 62.33%)d 0.02( 0.63%) -0.0000 0.6084 -0.0150 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7892 -0.0206 -0.0026 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0794 0.0056 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) C 1 - O 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) C 1 - O 2 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 8. LP ( 1) O 2 -- -- 0.0 0.0 -- -- -- -- 9. LP ( 1) O 3 -- -- 180.0 0.0 -- -- -- -- 10. LP ( 2) O 3 -- -- 90.0 0.0 -- -- -- -- 11. LP ( 3) O 3 -- -- 90.0 90.0 -- -- -- -- 79. BD*( 2) C 1 - O 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 80. BD*( 3) C 1 - O 2 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - O 2 / 12. RY*( 1) C 1 0.84 2.47 0.041 1. BD ( 1) C 1 - O 2 / 81. BD*( 1) C 1 - O 3 7.56 1.87 0.107 2. BD ( 2) C 1 - O 2 / 56. RY*( 1) O 3 1.43 1.66 0.044 2. BD ( 2) C 1 - O 2 / 79. BD*( 2) C 1 - O 2 1.97 0.44 0.029 3. BD ( 3) C 1 - O 2 / 57. RY*( 2) O 3 1.43 1.66 0.044 3. BD ( 3) C 1 - O 2 / 80. BD*( 3) C 1 - O 2 1.97 0.44 0.029 4. BD ( 1) C 1 - O 3 / 12. RY*( 1) C 1 0.84 2.47 0.041 4. BD ( 1) C 1 - O 3 / 78. BD*( 1) C 1 - O 2 7.56 1.87 0.107 5. CR ( 1) C 1 / 37. RY*( 4) O 2 0.94 11.52 0.093 5. CR ( 1) C 1 / 59. RY*( 4) O 3 0.94 11.52 0.093 6. CR ( 1) O 2 / 12. RY*( 1) C 1 5.76 20.22 0.306 6. CR ( 1) O 2 / 81. BD*( 1) C 1 - O 3 4.92 19.62 0.278 7. CR ( 1) O 3 / 12. RY*( 1) C 1 5.76 20.22 0.306 7. CR ( 1) O 3 / 78. BD*( 1) C 1 - O 2 4.92 19.62 0.278 8. LP ( 1) O 2 / 12. RY*( 1) C 1 15.69 2.08 0.161 8. LP ( 1) O 2 / 16. RY*( 5) C 1 0.57 3.01 0.037 8. LP ( 1) O 2 / 22. RY*( 11) C 1 2.56 2.66 0.074 8. LP ( 1) O 2 / 81. BD*( 1) C 1 - O 3 14.50 1.48 0.131 9. LP ( 1) O 3 / 12. RY*( 1) C 1 15.69 2.08 0.161 9. LP ( 1) O 3 / 16. RY*( 5) C 1 0.57 3.01 0.037 9. LP ( 1) O 3 / 22. RY*( 11) C 1 2.56 2.66 0.074 9. LP ( 1) O 3 / 78. BD*( 1) C 1 - O 2 14.50 1.48 0.131 10. LP ( 2) O 3 / 13. RY*( 2) C 1 2.58 3.62 0.096 10. LP ( 2) O 3 / 26. RY*( 15) C 1 1.34 1.15 0.039 10. LP ( 2) O 3 / 48. RY*( 15) O 2 0.70 1.76 0.035 10. LP ( 2) O 3 / 70. RY*( 15) O 3 1.29 1.76 0.047 10. LP ( 2) O 3 / 79. BD*( 2) C 1 - O 2 138.96 0.31 0.186 11. LP ( 3) O 3 / 14. RY*( 3) C 1 2.58 3.62 0.096 11. LP ( 3) O 3 / 18. RY*( 7) C 1 1.34 1.15 0.039 11. LP ( 3) O 3 / 50. RY*( 17) O 2 0.70 1.76 0.035 11. LP ( 3) O 3 / 72. RY*( 17) O 3 1.29 1.76 0.047 11. LP ( 3) O 3 / 80. BD*( 3) C 1 - O 2 138.96 0.31 0.186 79. BD*( 2) C 1 - O 2 / 13. RY*( 2) C 1 2.17 3.31 0.173 79. BD*( 2) C 1 - O 2 / 26. RY*( 15) C 1 2.20 0.84 0.089 79. BD*( 2) C 1 - O 2 / 48. RY*( 15) O 2 1.21 1.45 0.086 80. BD*( 3) C 1 - O 2 / 14. RY*( 3) C 1 2.17 3.31 0.173 80. BD*( 3) C 1 - O 2 / 18. RY*( 7) C 1 2.20 0.84 0.089 80. BD*( 3) C 1 - O 2 / 50. RY*( 17) O 2 1.21 1.45 0.086 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CO2) 1. BD ( 1) C 1 - O 2 1.99701 -1.20085 81(g),12(g) 2. BD ( 2) C 1 - O 2 1.99862 -0.47286 79(g),56(v) 3. BD ( 3) C 1 - O 2 1.99862 -0.47286 80(g),57(v) 4. BD ( 1) C 1 - O 3 1.99701 -1.20085 78(g),12(g) 5. CR ( 1) C 1 1.99971 -10.25579 37(v),59(v) 6. CR ( 1) O 2 1.99971 -18.94444 12(v),81(v) 7. CR ( 1) O 3 1.99971 -18.94444 12(v),78(v) 8. LP ( 1) O 2 1.97611 -0.80506 12(v),81(v),22(v),16(v) 9. LP ( 1) O 3 1.97611 -0.80506 12(v),78(v),22(v),16(v) 10. LP ( 2) O 3 1.61870 -0.34552 79(v),13(v),26(v),70(g) 48(r) 11. LP ( 3) O 3 1.61870 -0.34552 80(v),14(v),18(v),72(g) 50(r) 12. RY*( 1) C 1 0.02175 1.27304 13. RY*( 2) C 1 0.00404 3.27438 14. RY*( 3) C 1 0.00404 3.27438 15. RY*( 4) C 1 0.00037 11.33009 16. RY*( 5) C 1 0.00006 2.20849 17. RY*( 6) C 1 0.00002 0.47782 18. RY*( 7) C 1 0.00000 0.80895 19. RY*( 8) C 1 0.00000 1.39950 20. RY*( 9) C 1 0.00000 1.06951 21. RY*( 10) C 1 0.00000 7.30706 22. RY*( 11) C 1 0.00000 1.85165 23. RY*( 12) C 1 0.00000 4.81455 24. RY*( 13) C 1 0.00000 2.45002 25. RY*( 14) C 1 0.00000 1.54387 26. RY*( 15) C 1 0.00000 0.80895 27. RY*( 16) C 1 0.00000 2.52349 28. RY*( 17) C 1 0.00000 1.39950 29. RY*( 18) C 1 0.00000 2.52349 30. RY*( 19) C 1 0.00000 2.45002 31. RY*( 20) C 1 0.00000 1.54387 32. RY*( 21) C 1 0.00000 1.06951 33. RY*( 22) C 1 0.00000 3.41584 34. RY*( 1) O 2 0.00146 1.18318 35. RY*( 2) O 2 0.00146 1.18318 36. RY*( 3) O 2 0.00019 2.13477 37. RY*( 4) O 2 0.00015 1.26865 38. RY*( 5) O 2 0.00004 3.27633 39. RY*( 6) O 2 0.00000 0.69977 40. RY*( 7) O 2 0.00000 2.45176 41. RY*( 8) O 2 0.00000 4.83645 42. RY*( 9) O 2 0.00000 0.69977 43. RY*( 10) O 2 0.00000 48.96033 44. RY*( 11) O 2 0.00000 2.61115 45. RY*( 12) O 2 0.00000 2.47303 46. RY*( 13) O 2 0.00000 1.41769 47. RY*( 14) O 2 0.00000 6.62455 48. RY*( 15) O 2 0.00000 1.41692 49. RY*( 16) O 2 0.00000 6.53398 50. RY*( 17) O 2 0.00000 1.41692 51. RY*( 18) O 2 0.00000 6.53398 52. RY*( 19) O 2 0.00000 1.41769 53. RY*( 20) O 2 0.00000 6.62455 54. RY*( 21) O 2 0.00000 4.83645 55. RY*( 22) O 2 0.00000 6.41018 56. RY*( 1) O 3 0.00138 1.18331 57. RY*( 2) O 3 0.00138 1.18331 58. RY*( 3) O 3 0.00019 2.13477 59. RY*( 4) O 3 0.00015 1.26865 60. RY*( 5) O 3 0.00004 3.27633 61. RY*( 6) O 3 0.00000 48.95912 62. RY*( 7) O 3 0.00000 2.17727 63. RY*( 8) O 3 0.00000 4.83645 64. RY*( 9) O 3 0.00000 0.69977 65. RY*( 10) O 3 0.00000 2.13131 66. RY*( 11) O 3 0.00000 3.26938 67. RY*( 12) O 3 0.00000 4.83645 68. RY*( 13) O 3 0.00000 1.41769 69. RY*( 14) O 3 0.00000 6.62455 70. RY*( 15) O 3 0.00000 1.41692 71. RY*( 16) O 3 0.00000 6.53398 72. RY*( 17) O 3 0.00000 1.41692 73. RY*( 18) O 3 0.00000 6.53398 74. RY*( 19) O 3 0.00000 1.41769 75. RY*( 20) O 3 0.00000 6.62455 76. RY*( 21) O 3 0.00000 0.69977 77. RY*( 22) O 3 0.00000 6.36938 78. BD*( 1) C 1 - O 2 0.01584 0.67384 79. BD*( 2) C 1 - O 2 0.37580 -0.03387 26(g),13(g),48(g) 80. BD*( 3) C 1 - O 2 0.37580 -0.03387 18(g),14(g),50(g) 81. BD*( 1) C 1 - O 3 0.01584 0.67384 ------------------------------- Total Lewis 21.18000 ( 96.2727%) Valence non-Lewis 0.78327 ( 3.5603%) Rydberg non-Lewis 0.03673 ( 0.1669%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C1O2\BESSELMAN\10-Mar-202 4\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connect ivity\\CO2 carbon dioxide\\0,1\C\O,1,1.160255\O,1,1.160255,2,180.\\Ver sion=ES64L-G16RevC.01\State=1-SGG\HF=-188.6506396\RMSD=4.251e-09\Dipol e=0.,0.,0.\Quadrupole=1.0838195,1.0838195,-2.167639,0.,0.,0.\PG=D*H [O (C1),C*(O1.O1)]\\@ The archive entry for this job was punched. THE SOLUTION TO A PROBLEM CHANGES THE PROBLEM. -- JOHN PEERS PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 2.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 10 09:27:47 2024.