Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385720/Gau-227329.inp" -scrdir="/scratch/webmo-1704971/385720/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 227331. 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 11-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ----------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO7Read) ----------------------------------------------------- 1/38=1,163=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=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------------------------ C2H3N acetonitrile NBO 7 ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 0. 0. 1.45728 N 0. 0. 2.60715 H -1.02423 0. -0.37553 H 0.51212 0.88701 -0.37553 H 0.51212 -0.88701 -0.37553 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.457280 3 7 0 0.000000 0.000000 2.607150 4 1 0 -1.024231 0.000000 -0.375531 5 1 0 0.512115 0.887010 -0.375531 6 1 0 0.512115 -0.887010 -0.375531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457280 0.000000 3 N 2.607150 1.149870 0.000000 4 H 1.090905 2.099582 3.153638 0.000000 5 H 1.090904 2.099582 3.153638 1.774020 0.000000 6 H 1.090904 2.099582 3.153638 1.774020 1.774020 6 6 H 0.000000 Stoichiometry C2H3N Framework group C3[C3(CCN),X(H3)] Deg. of freedom 4 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.175779 2 6 0 0.000000 0.000000 0.281501 3 7 0 0.000000 0.000000 1.431371 4 1 0 0.000000 1.024231 -1.551310 5 1 0 0.887010 -0.512115 -1.551310 6 1 0 -0.887010 -0.512115 -1.551310 --------------------------------------------------------------------- Rotational constants (GHZ): 159.3364026 9.2608447 9.2608447 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 0.4563240000D+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 **** 3 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted basis functions of A symmetry. 99 basis functions, 150 primitive gaussians, 105 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.6128449259 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 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= 99 RedAO= T EigKep= 4.97D-05 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=27145175. 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) = -132.799089743 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31494 -10.22795 -10.21669 -0.91785 -0.78634 Alpha occ. eigenvalues -- -0.52526 -0.47354 -0.47354 -0.37140 -0.34046 Alpha occ. eigenvalues -- -0.34046 Alpha virt. eigenvalues -- -0.01175 0.02085 0.02085 0.03462 0.04287 Alpha virt. eigenvalues -- 0.04287 0.08101 0.09156 0.09156 0.13197 Alpha virt. eigenvalues -- 0.14048 0.14048 0.17323 0.21662 0.22494 Alpha virt. eigenvalues -- 0.22494 0.24037 0.28645 0.39660 0.39660 Alpha virt. eigenvalues -- 0.41625 0.51340 0.51340 0.54132 0.54132 Alpha virt. eigenvalues -- 0.59128 0.63227 0.63227 0.66500 0.68366 Alpha virt. eigenvalues -- 0.72014 0.72014 0.80920 0.83579 0.85592 Alpha virt. eigenvalues -- 0.85592 1.00144 1.01424 1.01424 1.21903 Alpha virt. eigenvalues -- 1.21903 1.25161 1.25708 1.25708 1.37374 Alpha virt. eigenvalues -- 1.40664 1.68677 1.68677 1.79894 1.79894 Alpha virt. eigenvalues -- 1.80938 2.01625 2.12214 2.12214 2.17342 Alpha virt. eigenvalues -- 2.32012 2.32242 2.32242 2.59037 2.59037 Alpha virt. eigenvalues -- 2.76395 2.83789 2.83789 3.09754 3.17096 Alpha virt. eigenvalues -- 3.17096 3.23177 3.23177 3.28261 3.28261 Alpha virt. eigenvalues -- 3.39886 3.45466 3.45466 3.74970 4.03233 Alpha virt. eigenvalues -- 4.03233 4.12697 4.23617 4.23617 4.67459 Alpha virt. eigenvalues -- 4.81080 4.81080 5.12782 5.12782 5.65775 Alpha virt. eigenvalues -- 23.95597 24.15594 35.80337 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31494 -10.22795 -10.21669 -0.91785 -0.78634 1 1 C 1S 0.00002 0.56291 -0.00831 -0.02048 -0.10403 2 2S -0.00010 0.46294 -0.00671 -0.03161 -0.16123 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 -0.00035 0.00060 0.00068 0.01535 0.02018 6 3S 0.00065 0.02156 -0.00205 0.08090 0.42436 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 0.00268 0.00026 -0.00328 0.02119 0.04021 10 4S 0.02485 -0.01230 0.01121 0.03772 0.22387 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 0.01015 -0.00409 0.00346 0.00523 -0.00104 14 5S -0.01026 -0.01213 0.02195 0.03127 0.12604 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 -0.00320 -0.00166 0.00514 0.00511 0.02500 18 6D 0 0.00010 0.00011 -0.00026 0.00198 0.00415 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 0.00114 -0.00139 -0.00170 0.00184 0.00663 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 C 1S -0.00001 0.00826 0.56262 -0.08715 -0.02402 29 2S 0.00032 0.00686 0.46293 -0.13344 -0.03789 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 0.00029 -0.00042 -0.00105 0.09928 -0.11078 33 3S 0.00214 0.00273 0.02501 0.34297 0.09847 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 -0.00180 0.00077 0.01008 0.10106 -0.14959 37 4S -0.00556 -0.01206 0.03440 0.11070 0.06436 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 0.02627 -0.01191 0.02997 0.00298 -0.05546 41 5S 0.01175 0.00610 -0.01669 -0.00852 -0.11755 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 -0.00245 -0.00405 0.01211 0.02094 0.02778 45 6D 0 -0.00068 0.00036 0.00216 0.02084 0.00343 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 -0.00501 -0.00550 0.00752 0.01022 0.00960 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 N 1S 0.55729 -0.00000 -0.00034 -0.09732 0.03376 56 2S 0.46568 -0.00008 -0.00002 -0.15261 0.05356 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 -0.00121 0.00001 -0.00120 -0.10047 0.02933 60 3S 0.01896 0.00155 0.00005 0.41790 -0.15264 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 -0.00272 -0.00060 0.00663 -0.12738 0.03392 64 4S -0.02440 0.01257 -0.05047 0.24052 -0.07288 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 0.00754 -0.00330 0.02250 -0.03823 -0.00096 68 5S -0.00490 0.00767 -0.01423 -0.03242 0.01755 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 0.00124 -0.00200 -0.00091 0.00280 -0.00236 72 6D 0 0.00075 0.00007 -0.00028 0.01336 -0.00507 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 -0.00060 -0.00078 -0.00549 0.00748 0.00181 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 82 4 H 1S 0.00008 0.00015 -0.00003 0.01083 0.07344 83 2S -0.00076 -0.00332 -0.00129 0.01067 0.09064 84 3S 0.00041 0.00298 0.00083 -0.00170 -0.01173 85 4PX -0.00000 -0.00000 0.00000 -0.00000 -0.00000 86 4PY -0.00003 0.00191 0.00037 -0.00174 -0.01471 87 4PZ 0.00015 -0.00060 -0.00005 0.00100 0.00623 88 5 H 1S 0.00008 0.00015 -0.00003 0.01083 0.07344 89 2S -0.00076 -0.00332 -0.00129 0.01067 0.09064 90 3S 0.00041 0.00298 0.00083 -0.00170 -0.01173 91 4PX -0.00002 0.00165 0.00032 -0.00150 -0.01274 92 4PY 0.00001 -0.00095 -0.00019 0.00087 0.00736 93 4PZ 0.00015 -0.00060 -0.00005 0.00100 0.00623 94 6 H 1S 0.00008 0.00015 -0.00003 0.01083 0.07344 95 2S -0.00076 -0.00332 -0.00129 0.01067 0.09064 96 3S 0.00041 0.00298 0.00083 -0.00170 -0.01173 97 4PX 0.00002 -0.00165 -0.00032 0.00150 0.01274 98 4PY 0.00001 -0.00095 -0.00019 0.00087 0.00736 99 4PZ 0.00015 -0.00060 -0.00005 0.00100 0.00623 6 7 8 9 10 O O O O O Eigenvalues -- -0.52526 -0.47354 -0.47354 -0.37140 -0.34046 1 1 C 1S 0.02340 0.00000 -0.00000 -0.00639 0.00000 2 2S 0.03653 0.00000 -0.00000 -0.01020 0.00000 3 2PX -0.00000 0.00000 0.19931 0.00000 -0.07049 4 2PY -0.00000 0.19931 -0.00000 0.00000 0.00000 5 2PZ 0.18427 0.00000 -0.00000 0.05489 0.00000 6 3S -0.09578 0.00000 -0.00000 0.03213 -0.00000 7 3PX 0.00000 0.00000 0.27867 -0.00000 -0.08817 8 3PY -0.00000 0.27867 -0.00000 0.00000 0.00000 9 3PZ 0.26208 0.00000 -0.00000 0.07805 -0.00000 10 4S -0.11418 0.00000 -0.00000 -0.04243 0.00000 11 4PX -0.00000 0.00000 0.17979 0.00000 -0.05861 12 4PY -0.00000 0.17979 -0.00000 0.00000 0.00000 13 4PZ 0.15114 0.00000 -0.00000 0.02763 0.00000 14 5S -0.14232 0.00000 0.00000 0.20601 -0.00000 15 5PX -0.00000 0.00000 0.00885 0.00000 -0.02744 16 5PY 0.00000 0.00885 -0.00000 0.00000 0.00000 17 5PZ -0.03314 0.00000 0.00000 0.05460 -0.00000 18 6D 0 0.01685 -0.00000 0.00000 0.00416 -0.00000 19 6D+1 -0.00000 -0.00000 -0.00354 0.00000 0.00831 20 6D-1 -0.00000 -0.00354 0.00000 -0.00000 -0.00000 21 6D+2 0.00000 -0.01065 0.00000 -0.00000 -0.00000 22 6D-2 -0.00000 -0.00000 -0.01065 0.00000 0.00540 23 7D 0 0.01711 0.00000 -0.00000 0.00078 -0.00000 24 7D+1 -0.00000 0.00000 0.00412 0.00000 0.02744 25 7D-1 0.00000 0.00412 -0.00000 0.00000 -0.00000 26 7D+2 0.00000 -0.00504 0.00000 0.00000 0.00000 27 7D-2 -0.00000 -0.00000 -0.00504 0.00000 -0.00108 28 2 C 1S -0.06371 -0.00000 0.00000 0.03542 -0.00000 29 2S -0.10170 -0.00000 0.00000 0.05733 0.00000 30 2PX 0.00000 0.00000 0.08200 0.00000 0.17392 31 2PY -0.00000 0.08200 -0.00000 -0.00000 -0.00000 32 2PZ -0.12548 -0.00000 0.00000 -0.12757 0.00000 33 3S 0.28127 0.00000 -0.00000 -0.17879 -0.00000 34 3PX 0.00000 0.00000 0.12170 0.00000 0.25253 35 3PY 0.00000 0.12170 -0.00000 0.00000 -0.00000 36 3PZ -0.17497 -0.00000 0.00000 -0.17189 -0.00000 37 4S 0.21822 -0.00000 0.00000 -0.13858 0.00000 38 4PX -0.00000 0.00000 0.05497 0.00000 0.17878 39 4PY -0.00000 0.05497 -0.00000 -0.00000 -0.00000 40 4PZ -0.07190 -0.00000 0.00000 -0.14351 0.00000 41 5S 0.13352 -0.00000 -0.00000 -0.23665 0.00000 42 5PX 0.00000 0.00000 0.00772 -0.00000 0.04606 43 5PY -0.00000 0.00772 -0.00000 -0.00000 -0.00000 44 5PZ -0.03948 -0.00000 0.00000 0.06662 -0.00000 45 6D 0 0.00654 0.00000 -0.00000 -0.00745 -0.00000 46 6D+1 0.00000 -0.00000 -0.00309 0.00000 0.01892 47 6D-1 -0.00000 -0.00309 0.00000 -0.00000 -0.00000 48 6D+2 -0.00000 -0.00023 0.00000 -0.00000 -0.00000 49 6D-2 -0.00000 -0.00000 -0.00023 0.00000 0.00018 50 7D 0 0.01106 -0.00000 0.00000 0.01165 0.00000 51 7D+1 -0.00000 -0.00000 -0.02182 0.00000 0.03253 52 7D-1 -0.00000 -0.02182 0.00000 0.00000 -0.00000 53 7D+2 0.00000 -0.00296 0.00000 0.00000 -0.00000 54 7D-2 0.00000 -0.00000 -0.00296 -0.00000 0.00214 55 3 N 1S 0.03312 0.00000 -0.00000 -0.06244 0.00000 56 2S 0.05337 0.00000 -0.00000 -0.10012 0.00000 57 2PX 0.00000 0.00000 0.04530 0.00000 0.20785 58 2PY -0.00000 0.04530 -0.00000 -0.00000 -0.00000 59 2PZ -0.00780 0.00000 -0.00000 0.23940 -0.00000 60 3S -0.15933 -0.00000 0.00000 0.28248 -0.00000 61 3PX -0.00000 0.00000 0.07004 0.00000 0.30518 62 3PY -0.00000 0.07004 -0.00000 -0.00000 -0.00000 63 3PZ -0.01265 -0.00000 0.00000 0.32086 0.00000 64 4S -0.12795 0.00000 -0.00000 0.50304 -0.00000 65 4PX 0.00000 0.00000 0.05757 -0.00000 0.23213 66 4PY 0.00000 0.05757 -0.00000 -0.00000 -0.00000 67 4PZ -0.02215 -0.00000 0.00000 0.17768 -0.00000 68 5S -0.02170 0.00000 -0.00000 0.15699 -0.00000 69 5PX -0.00000 -0.00000 -0.00755 0.00000 0.01177 70 5PY 0.00000 -0.00755 0.00000 0.00000 -0.00000 71 5PZ 0.01373 -0.00000 -0.00000 -0.00489 0.00000 72 6D 0 -0.00233 -0.00000 0.00000 -0.01507 -0.00000 73 6D+1 -0.00000 -0.00000 -0.00413 0.00000 -0.01415 74 6D-1 0.00000 -0.00413 0.00000 -0.00000 0.00000 75 6D+2 0.00000 -0.00008 0.00000 0.00000 -0.00000 76 6D-2 0.00000 -0.00000 -0.00008 -0.00000 0.00006 77 7D 0 0.00480 0.00000 -0.00000 -0.00731 0.00000 78 7D+1 -0.00000 -0.00000 -0.01521 0.00000 -0.02929 79 7D-1 -0.00000 -0.01521 0.00000 0.00000 0.00000 80 7D+2 -0.00000 0.00057 -0.00000 -0.00000 0.00000 81 7D-2 -0.00000 0.00000 0.00057 0.00000 -0.00035 82 4 H 1S -0.07513 0.15601 -0.00000 -0.01173 0.00000 83 2S -0.09854 0.22056 -0.00000 -0.01306 0.00000 84 3S -0.01748 0.06686 -0.00000 -0.01512 0.00000 85 4PX 0.00000 0.00000 0.01180 -0.00000 -0.00373 86 4PY 0.01205 -0.01563 0.00000 0.00101 -0.00000 87 4PZ 0.00535 0.01028 -0.00000 0.00275 0.00000 88 5 H 1S -0.07513 -0.07800 0.13511 -0.01173 -0.06281 89 2S -0.09854 -0.11028 0.19102 -0.01306 -0.10280 90 3S -0.01748 -0.03343 0.05790 -0.01512 -0.06076 91 4PX 0.01043 0.01188 -0.00877 0.00087 0.00424 92 4PY -0.00602 0.00494 0.01188 -0.00050 -0.00460 93 4PZ 0.00535 -0.00514 0.00891 0.00275 -0.00473 94 6 H 1S -0.07513 -0.07801 -0.13511 -0.01173 0.06281 95 2S -0.09854 -0.11028 -0.19101 -0.01306 0.10280 96 3S -0.01748 -0.03343 -0.05790 -0.01512 0.06076 97 4PX -0.01043 -0.01188 -0.00877 -0.00087 0.00424 98 4PY -0.00602 0.00494 -0.01188 -0.00050 0.00460 99 4PZ 0.00535 -0.00514 -0.00891 0.00275 0.00473 11 12 13 14 15 O V V V V Eigenvalues -- -0.34046 -0.01175 0.02085 0.02085 0.03462 1 1 C 1S -0.00000 0.04633 -0.00000 0.00000 -0.00184 2 2S -0.00000 0.07680 -0.00000 0.00000 -0.00253 3 2PX -0.00000 0.00000 0.04735 0.00000 -0.00000 4 2PY -0.07049 0.00000 -0.00000 0.04735 0.00000 5 2PZ -0.00000 0.01369 -0.00000 0.00000 -0.03573 6 3S 0.00000 -0.26236 0.00000 -0.00000 -0.00637 7 3PX -0.00000 -0.00000 0.08137 0.00000 -0.00000 8 3PY -0.08817 0.00000 -0.00000 0.08137 0.00000 9 3PZ 0.00000 0.04759 0.00000 0.00000 -0.06408 10 4S 0.00000 -0.06693 0.00000 0.00000 0.31799 11 4PX -0.00000 0.00000 0.36160 0.00000 0.00000 12 4PY -0.05861 0.00000 -0.00000 0.36160 0.00000 13 4PZ 0.00000 0.37860 -0.00000 0.00000 0.12511 14 5S -0.00000 1.77002 0.00000 -0.00001 11.80395 15 5PX -0.00000 0.00000 -0.57399 -0.00000 0.00000 16 5PY -0.02744 0.00000 0.00000 -0.57399 -0.00001 17 5PZ -0.00000 -0.29424 0.00000 -0.00000 4.12104 18 6D 0 0.00000 -0.00244 -0.00000 0.00000 -0.00890 19 6D+1 0.00000 0.00000 0.01850 0.00000 -0.00000 20 6D-1 0.00831 -0.00000 -0.00000 0.01850 -0.00000 21 6D+2 0.00540 0.00000 -0.00000 0.00864 -0.00000 22 6D-2 0.00000 0.00000 0.00864 0.00000 0.00000 23 7D 0 0.00000 0.04899 0.00000 0.00000 -0.02526 24 7D+1 0.00000 0.00000 0.04923 0.00000 0.00000 25 7D-1 0.02744 -0.00000 -0.00000 0.04923 -0.00000 26 7D+2 -0.00108 -0.00000 0.00000 -0.01139 -0.00000 27 7D-2 -0.00000 -0.00000 -0.01139 -0.00000 0.00000 28 2 C 1S -0.00000 -0.00407 0.00000 -0.00000 0.01232 29 2S 0.00000 -0.00696 0.00000 -0.00000 0.01957 30 2PX 0.00000 0.00000 0.18475 0.00000 -0.00000 31 2PY 0.17392 -0.00000 -0.00000 0.18475 -0.00000 32 2PZ 0.00000 -0.01762 0.00000 -0.00000 0.02855 33 3S 0.00000 0.03030 0.00000 0.00000 -0.05255 34 3PX 0.00000 0.00000 0.27324 0.00000 -0.00000 35 3PY 0.25253 -0.00000 -0.00000 0.27324 -0.00000 36 3PZ -0.00000 0.00732 0.00000 -0.00000 0.07590 37 4S -0.00000 0.05480 -0.00000 0.00000 0.41056 38 4PX 0.00000 0.00000 0.48764 0.00000 -0.00000 39 4PY 0.17878 -0.00000 -0.00000 0.48764 0.00000 40 4PZ -0.00000 0.60075 -0.00000 0.00000 0.66031 41 5S 0.00000 0.92294 -0.00000 0.00001 -9.56319 42 5PX 0.00000 -0.00000 0.73233 0.00000 -0.00000 43 5PY 0.04606 -0.00001 -0.00000 0.73234 -0.00001 44 5PZ 0.00000 0.62752 0.00000 -0.00000 5.00087 45 6D 0 0.00000 -0.01086 0.00000 0.00000 -0.00754 46 6D+1 0.00000 -0.00000 -0.02125 -0.00000 0.00000 47 6D-1 0.01892 0.00000 0.00000 -0.02125 0.00000 48 6D+2 0.00018 -0.00000 -0.00000 0.00056 -0.00000 49 6D-2 0.00000 0.00000 0.00056 0.00000 0.00000 50 7D 0 -0.00000 -0.04850 -0.00000 -0.00000 0.01874 51 7D+1 0.00000 0.00000 -0.04580 -0.00000 0.00000 52 7D-1 0.03253 0.00000 0.00000 -0.04580 0.00000 53 7D+2 0.00214 0.00000 -0.00000 0.01093 0.00000 54 7D-2 0.00000 -0.00000 0.01093 0.00000 -0.00000 55 3 N 1S -0.00000 0.01433 0.00000 -0.00000 0.01696 56 2S -0.00000 0.02297 0.00000 -0.00000 0.02782 57 2PX 0.00000 -0.00000 -0.17905 -0.00000 0.00000 58 2PY 0.20785 0.00000 0.00000 -0.17905 0.00000 59 2PZ 0.00000 0.01821 -0.00000 0.00000 -0.01677 60 3S 0.00000 -0.05651 -0.00000 0.00000 -0.08384 61 3PX 0.00000 -0.00000 -0.26781 -0.00000 0.00000 62 3PY 0.30518 0.00000 0.00000 -0.26781 0.00000 63 3PZ -0.00000 0.02094 -0.00000 0.00000 -0.02397 64 4S 0.00000 -0.39797 0.00000 -0.00000 -0.57822 65 4PX 0.00000 -0.00000 -0.34189 -0.00000 0.00000 66 4PY 0.23213 0.00000 0.00000 -0.34189 0.00000 67 4PZ -0.00000 0.17794 0.00000 0.00000 0.28054 68 5S 0.00000 -1.42184 0.00000 -0.00000 -2.58109 69 5PX 0.00000 0.00000 -0.54304 -0.00000 0.00000 70 5PY 0.01177 0.00000 0.00000 -0.54304 0.00001 71 5PZ -0.00000 0.22502 -0.00000 0.00000 -0.13604 72 6D 0 0.00000 -0.00113 0.00000 0.00000 0.00131 73 6D+1 -0.00000 -0.00000 -0.00553 -0.00000 0.00000 74 6D-1 -0.01415 -0.00000 0.00000 -0.00553 -0.00000 75 6D+2 0.00006 0.00000 -0.00000 0.00024 0.00000 76 6D-2 0.00000 -0.00000 0.00024 0.00000 -0.00000 77 7D 0 0.00000 -0.01633 -0.00000 -0.00000 -0.02898 78 7D+1 -0.00000 0.00000 -0.01041 -0.00000 0.00000 79 7D-1 -0.02929 0.00000 0.00000 -0.01041 0.00000 80 7D+2 -0.00035 -0.00000 0.00000 -0.00057 -0.00000 81 7D-2 -0.00000 0.00000 -0.00057 -0.00000 0.00000 82 4 H 1S -0.07252 -0.00358 0.00000 -0.06696 0.01317 83 2S -0.11870 0.06507 0.00000 -0.23698 0.00893 84 3S -0.07016 -0.14010 0.00000 -0.50026 -0.01233 85 4PX -0.00000 0.00000 0.00361 0.00000 0.00000 86 4PY 0.00690 0.01268 -0.00000 0.00200 0.00137 87 4PZ -0.00546 -0.00414 -0.00000 0.00616 0.00840 88 5 H 1S 0.03626 -0.00358 -0.05799 0.03348 0.01317 89 2S 0.05935 0.06507 -0.20523 0.11849 0.00893 90 3S 0.03508 -0.14010 -0.43324 0.25013 -0.01234 91 4PX -0.00460 0.01098 0.00240 0.00070 0.00118 92 4PY -0.00107 -0.00634 0.00070 0.00320 -0.00068 93 4PZ 0.00273 -0.00414 0.00534 -0.00308 0.00840 94 6 H 1S 0.03626 -0.00358 0.05799 0.03348 0.01317 95 2S 0.05935 0.06507 0.20523 0.11849 0.00893 96 3S 0.03508 -0.14010 0.43324 0.25013 -0.01234 97 4PX 0.00460 -0.01098 0.00240 -0.00070 -0.00118 98 4PY -0.00107 -0.00634 -0.00070 0.00320 -0.00068 99 4PZ 0.00273 -0.00414 -0.00534 -0.00308 0.00840 16 17 18 19 20 V V V V V Eigenvalues -- 0.04287 0.04287 0.08101 0.09156 0.09156 1 1 C 1S 0.00000 0.00000 -0.01618 0.00000 0.00000 2 2S -0.00000 0.00000 -0.02530 0.00000 0.00000 3 2PX -0.07725 -0.00000 -0.00000 -0.00000 0.01214 4 2PY 0.00000 -0.07725 0.00000 0.01215 0.00000 5 2PZ 0.00000 -0.00000 -0.03987 0.00000 -0.00000 6 3S 0.00000 -0.00000 0.04133 -0.00000 -0.00000 7 3PX -0.14642 -0.00000 0.00000 -0.00000 0.02521 8 3PY 0.00000 -0.14642 0.00000 0.02522 0.00000 9 3PZ 0.00000 -0.00000 -0.11470 0.00000 -0.00000 10 4S -0.00000 0.00001 0.58605 -0.00000 -0.00000 11 4PX -0.15174 -0.00000 -0.00000 0.00000 -0.01324 12 4PY 0.00000 -0.15174 -0.00000 -0.01323 -0.00000 13 4PZ -0.00000 0.00001 -0.20851 0.00001 0.00000 14 5S 0.00000 0.00026 -5.23854 0.00035 -0.00000 15 5PX 1.43618 0.00000 -0.00000 0.00000 -2.36053 16 5PY -0.00000 1.43617 -0.00001 -2.36053 -0.00000 17 5PZ 0.00000 0.00008 -2.65709 0.00010 -0.00000 18 6D 0 0.00000 -0.00000 0.01035 -0.00000 -0.00000 19 6D+1 0.00477 0.00000 -0.00000 0.00000 -0.00406 20 6D-1 -0.00000 0.00477 -0.00000 -0.00406 -0.00000 21 6D+2 -0.00000 0.00598 -0.00000 -0.00294 -0.00000 22 6D-2 0.00598 0.00000 -0.00000 0.00000 -0.00294 23 7D 0 0.00000 0.00000 0.00744 0.00000 -0.00000 24 7D+1 0.02934 0.00000 -0.00000 -0.00000 0.00795 25 7D-1 -0.00000 0.02934 0.00000 0.00795 0.00000 26 7D+2 -0.00000 0.03920 0.00000 -0.01963 -0.00000 27 7D-2 0.03920 0.00000 -0.00000 0.00000 -0.01963 28 2 C 1S -0.00000 0.00000 -0.02036 0.00000 0.00000 29 2S -0.00000 0.00000 -0.03392 0.00000 0.00000 30 2PX 0.02782 0.00000 0.00000 0.00000 -0.08019 31 2PY -0.00000 0.02782 -0.00000 -0.08019 -0.00000 32 2PZ -0.00000 0.00000 -0.02955 0.00000 0.00000 33 3S 0.00000 -0.00000 0.07190 0.00000 -0.00000 34 3PX 0.06013 0.00000 0.00000 0.00000 -0.10342 35 3PY -0.00000 0.06013 -0.00000 -0.10342 -0.00000 36 3PZ -0.00000 0.00000 0.03471 0.00000 -0.00000 37 4S -0.00000 0.00001 1.90957 -0.00000 -0.00000 38 4PX 0.03323 0.00000 0.00000 0.00000 -0.31167 39 4PY -0.00000 0.03323 -0.00000 -0.31167 -0.00000 40 4PZ -0.00000 0.00002 0.57706 0.00001 0.00000 41 5S -0.00000 -0.00023 7.68954 -0.00036 0.00000 42 5PX -0.06128 -0.00000 0.00000 -0.00000 3.10356 43 5PY 0.00000 -0.06126 0.00001 3.10357 0.00000 44 5PZ 0.00000 0.00011 1.37302 0.00011 -0.00000 45 6D 0 0.00000 -0.00000 0.00126 -0.00000 -0.00000 46 6D+1 -0.00420 -0.00000 -0.00000 0.00000 -0.00207 47 6D-1 0.00000 -0.00420 0.00000 -0.00207 -0.00000 48 6D+2 -0.00000 0.00120 0.00000 -0.00082 -0.00000 49 6D-2 0.00120 0.00000 -0.00000 0.00000 -0.00082 50 7D 0 -0.00000 0.00000 0.11632 0.00000 -0.00000 51 7D+1 -0.01516 -0.00000 -0.00000 0.00000 -0.01194 52 7D-1 0.00000 -0.01516 -0.00000 -0.01194 -0.00000 53 7D+2 0.00000 -0.00007 -0.00000 -0.00380 -0.00000 54 7D-2 -0.00007 -0.00000 0.00000 0.00000 -0.00380 55 3 N 1S -0.00000 0.00000 0.01871 0.00000 0.00000 56 2S -0.00000 0.00000 0.03132 0.00000 0.00000 57 2PX -0.07433 -0.00000 -0.00000 0.00000 -0.02315 58 2PY 0.00000 -0.07433 -0.00000 -0.02314 -0.00000 59 2PZ 0.00000 -0.00000 -0.02506 -0.00000 0.00000 60 3S 0.00000 -0.00000 -0.10057 0.00000 -0.00000 61 3PX -0.11283 -0.00000 -0.00000 0.00000 -0.04701 62 3PY 0.00000 -0.11283 -0.00000 -0.04701 -0.00000 63 3PZ -0.00000 -0.00000 -0.00046 0.00000 0.00000 64 4S 0.00000 -0.00002 -0.95877 -0.00001 0.00000 65 4PX -0.12374 -0.00000 -0.00000 -0.00000 0.06676 66 4PY 0.00000 -0.12374 -0.00000 0.06677 0.00000 67 4PZ -0.00000 0.00001 0.42333 0.00000 -0.00000 68 5S 0.00000 -0.00004 -3.63470 0.00003 -0.00000 69 5PX -0.10916 -0.00000 -0.00000 0.00000 -0.70806 70 5PY 0.00000 -0.10916 -0.00000 -0.70807 -0.00000 71 5PZ -0.00000 -0.00000 0.40006 -0.00002 0.00000 72 6D 0 -0.00000 0.00000 0.00226 -0.00000 -0.00000 73 6D+1 0.00034 0.00000 0.00000 -0.00000 0.00615 74 6D-1 -0.00000 0.00034 0.00000 0.00615 0.00000 75 6D+2 0.00000 -0.00004 -0.00000 -0.00005 -0.00000 76 6D-2 -0.00004 -0.00000 0.00000 0.00000 -0.00005 77 7D 0 0.00000 -0.00000 -0.04165 -0.00000 0.00000 78 7D+1 -0.00459 -0.00000 -0.00000 -0.00000 0.00611 79 7D-1 0.00000 -0.00459 0.00000 0.00611 0.00000 80 7D+2 -0.00000 0.00157 0.00000 -0.00098 -0.00000 81 7D-2 0.00157 0.00000 -0.00000 0.00000 -0.00098 82 4 H 1S 0.00000 -0.04995 -0.01423 0.02202 0.00000 83 2S -0.00000 0.02868 -0.11849 -0.01748 -0.00000 84 3S 0.00000 -0.52397 0.19915 0.51382 0.00000 85 4PX 0.00479 0.00000 -0.00000 0.00000 -0.00380 86 4PY -0.00000 0.00637 -0.00676 -0.00159 -0.00000 87 4PZ 0.00000 -0.00050 -0.01047 0.00730 0.00000 88 5 H 1S -0.04326 0.02498 -0.01423 -0.01101 0.01907 89 2S 0.02484 -0.01434 -0.11850 0.00874 -0.01514 90 3S -0.45377 0.26199 0.19914 -0.25691 0.44499 91 4PX 0.00597 -0.00068 -0.00585 -0.00096 -0.00214 92 4PY -0.00068 0.00519 0.00338 -0.00325 -0.00096 93 4PZ -0.00043 0.00025 -0.01047 -0.00365 0.00632 94 6 H 1S 0.04326 0.02498 -0.01423 -0.01101 -0.01907 95 2S -0.02484 -0.01434 -0.11850 0.00874 0.01514 96 3S 0.45377 0.26199 0.19914 -0.25691 -0.44499 97 4PX 0.00597 0.00068 0.00585 0.00096 -0.00214 98 4PY 0.00068 0.00519 0.00338 -0.00325 0.00096 99 4PZ 0.00043 0.00025 -0.01047 -0.00365 -0.00632 21 22 23 24 25 V V V V V Eigenvalues -- 0.13197 0.14048 0.14048 0.17323 0.21662 1 1 C 1S -0.00563 -0.00000 0.00000 -0.05597 -0.02583 2 2S -0.00786 -0.00000 0.00000 -0.09058 -0.04087 3 2PX 0.00000 -0.15262 -0.00000 0.00000 -0.00000 4 2PY -0.00000 0.00000 -0.15262 -0.00000 0.00000 5 2PZ 0.09611 0.00000 -0.00000 0.08956 -0.15479 6 3S -0.00623 0.00000 -0.00000 0.17703 0.09301 7 3PX 0.00000 -0.17976 -0.00000 0.00000 -0.00000 8 3PY -0.00000 0.00000 -0.17976 -0.00000 -0.00000 9 3PZ 0.12436 0.00000 -0.00000 0.22384 -0.18068 10 4S 0.54653 0.00000 -0.00000 3.69058 1.30373 11 4PX 0.00000 -1.57721 -0.00000 0.00000 -0.00000 12 4PY -0.00001 0.00000 -1.57721 -0.00000 0.00000 13 4PZ 0.56373 0.00000 -0.00000 1.61882 -1.70869 14 5S 42.48482 0.00000 -0.00018 -18.38776 34.06386 15 5PX 0.00000 -1.71670 -0.00000 0.00000 -0.00000 16 5PY -0.00000 0.00000 -1.71670 -0.00001 -0.00002 17 5PZ 11.12837 0.00000 -0.00005 -5.76764 8.87645 18 6D 0 -0.00416 -0.00000 0.00000 -0.01506 0.02358 19 6D+1 0.00000 -0.00068 -0.00000 0.00000 -0.00000 20 6D-1 0.00000 0.00000 -0.00068 -0.00000 -0.00000 21 6D+2 -0.00000 0.00000 -0.01685 -0.00000 -0.00000 22 6D-2 0.00000 -0.01685 -0.00000 0.00000 -0.00000 23 7D 0 -0.00478 -0.00000 0.00000 0.07970 -0.00792 24 7D+1 0.00000 0.01993 0.00000 -0.00000 0.00000 25 7D-1 -0.00000 -0.00000 0.01993 -0.00000 -0.00000 26 7D+2 0.00000 0.00000 -0.00612 -0.00000 -0.00000 27 7D-2 0.00000 -0.00612 -0.00000 -0.00000 0.00000 28 2 C 1S 0.00092 0.00000 -0.00000 0.04265 -0.02876 29 2S 0.00052 0.00000 -0.00000 0.07053 -0.04887 30 2PX -0.00000 0.09777 0.00000 -0.00000 0.00000 31 2PY 0.00000 -0.00000 0.09777 -0.00000 -0.00000 32 2PZ 0.03050 0.00000 -0.00000 0.07523 -0.05631 33 3S 0.02721 -0.00000 -0.00000 -0.10340 0.15959 34 3PX -0.00000 0.12114 0.00000 -0.00000 -0.00000 35 3PY 0.00000 -0.00000 0.12114 -0.00000 -0.00000 36 3PZ 0.10907 0.00000 -0.00000 0.17135 -0.12877 37 4S 0.76159 0.00000 -0.00001 -1.10184 0.81852 38 4PX -0.00000 0.58599 0.00000 -0.00000 0.00000 39 4PY 0.00000 -0.00000 0.58599 0.00000 -0.00000 40 4PZ 0.95799 0.00000 -0.00000 2.56858 -0.88160 41 5S -40.69531 -0.00000 0.00017 23.37280 -31.44490 42 5PX -0.00000 1.21497 0.00000 -0.00000 0.00000 43 5PY 0.00000 -0.00000 1.21497 0.00001 0.00005 44 5PZ 14.12413 0.00000 -0.00006 -5.27269 8.00803 45 6D 0 0.02019 0.00000 -0.00000 0.03342 -0.01236 46 6D+1 -0.00000 0.00900 0.00000 -0.00000 0.00000 47 6D-1 0.00000 -0.00000 0.00900 -0.00000 0.00000 48 6D+2 -0.00000 0.00000 -0.00259 0.00000 -0.00000 49 6D-2 0.00000 -0.00259 -0.00000 -0.00000 0.00000 50 7D 0 0.13462 0.00000 -0.00000 -0.06001 -0.03353 51 7D+1 0.00000 -0.08757 -0.00000 0.00000 -0.00000 52 7D-1 -0.00000 0.00000 -0.08757 -0.00000 -0.00000 53 7D+2 -0.00000 0.00000 -0.04805 -0.00000 0.00000 54 7D-2 0.00000 -0.04805 -0.00000 0.00000 -0.00000 55 3 N 1S -0.01327 -0.00000 0.00000 -0.03165 0.00574 56 2S -0.02225 -0.00000 0.00000 -0.05383 0.00994 57 2PX 0.00000 -0.05257 -0.00000 0.00000 0.00000 58 2PY 0.00000 0.00000 -0.05257 -0.00000 0.00000 59 2PZ -0.05827 -0.00000 0.00000 -0.06000 0.05082 60 3S 0.09574 0.00000 -0.00000 0.23712 -0.04724 61 3PX 0.00000 -0.06921 -0.00000 0.00000 0.00000 62 3PY 0.00000 0.00000 -0.06921 -0.00000 0.00000 63 3PZ -0.06002 -0.00000 0.00000 -0.11889 0.05275 64 4S -0.76336 -0.00000 0.00000 -0.56210 0.34090 65 4PX 0.00000 -0.09966 -0.00000 0.00000 0.00000 66 4PY 0.00000 0.00000 -0.09966 -0.00000 0.00001 67 4PZ 0.39121 0.00000 -0.00000 0.44912 0.00894 68 5S -0.97514 -0.00000 0.00001 -5.76513 1.81882 69 5PX 0.00000 -0.74578 -0.00000 0.00000 -0.00000 70 5PY -0.00001 0.00000 -0.74578 -0.00000 -0.00004 71 5PZ -1.00907 -0.00000 0.00000 1.79199 -0.97604 72 6D 0 0.00714 0.00000 -0.00000 0.00576 -0.00093 73 6D+1 0.00000 -0.00540 -0.00000 0.00000 -0.00000 74 6D-1 -0.00000 0.00000 -0.00540 0.00000 -0.00000 75 6D+2 -0.00000 0.00000 -0.00085 -0.00000 0.00000 76 6D-2 0.00000 -0.00085 -0.00000 0.00000 -0.00000 77 7D 0 -0.02510 -0.00000 0.00000 -0.04388 0.00781 78 7D+1 0.00000 -0.03051 -0.00000 0.00000 -0.00000 79 7D-1 -0.00000 0.00000 -0.03051 -0.00000 -0.00000 80 7D+2 0.00000 0.00000 -0.00218 0.00000 -0.00000 81 7D-2 0.00000 -0.00218 -0.00000 -0.00000 0.00000 82 4 H 1S 0.00023 -0.00000 0.04888 -0.00624 -0.05869 83 2S 0.10434 -0.00000 0.23997 -0.02318 -0.08619 84 3S -0.72161 -0.00001 2.66312 -0.57934 -2.93522 85 4PX 0.00000 -0.02373 -0.00000 0.00000 -0.00000 86 4PY 0.00595 -0.00000 0.01286 -0.00488 -0.01428 87 4PZ 0.00231 -0.00000 0.01048 0.01591 -0.01226 88 5 H 1S 0.00023 0.04233 -0.02444 -0.00624 -0.05869 89 2S 0.10434 0.20782 -0.11999 -0.02318 -0.08619 90 3S -0.72163 2.30633 -1.33155 -0.57934 -2.93522 91 4PX 0.00515 0.00371 -0.01584 -0.00422 -0.01237 92 4PY -0.00297 -0.01584 -0.01458 0.00244 0.00714 93 4PZ 0.00231 0.00908 -0.00524 0.01591 -0.01226 94 6 H 1S 0.00023 -0.04233 -0.02444 -0.00624 -0.05869 95 2S 0.10434 -0.20782 -0.11999 -0.02318 -0.08619 96 3S -0.72163 -2.30632 -1.33156 -0.57934 -2.93522 97 4PX -0.00515 0.00371 0.01584 0.00422 0.01237 98 4PY -0.00297 0.01584 -0.01458 0.00244 0.00714 99 4PZ 0.00231 -0.00908 -0.00524 0.01591 -0.01226 26 27 28 29 30 V V V V V Eigenvalues -- 0.22494 0.22494 0.24037 0.28645 0.39660 1 1 C 1S 0.00000 0.00000 0.00767 0.03229 0.00000 2 2S 0.00000 0.00000 0.01159 0.05529 0.00000 3 2PX 0.00000 0.02783 -0.00000 0.00000 -0.00000 4 2PY 0.02783 -0.00000 0.00000 -0.00000 0.08780 5 2PZ 0.00000 0.00000 0.01560 -0.04519 -0.00000 6 3S -0.00000 -0.00000 -0.02221 -0.20826 -0.00000 7 3PX 0.00000 0.00751 -0.00000 0.00000 -0.00000 8 3PY 0.00751 -0.00000 0.00000 -0.00000 0.09534 9 3PZ -0.00000 0.00000 0.06980 -0.16078 -0.00000 10 4S 0.00001 -0.00000 -0.01005 -0.45824 0.00002 11 4PX -0.00000 -0.01203 -0.00000 0.00000 0.00000 12 4PY -0.01203 0.00000 -0.00000 -0.00000 -1.85582 13 4PZ 0.00003 0.00000 -0.04610 -0.19802 0.00002 14 5S -0.00124 -0.00000 41.71823 -46.49232 0.00005 15 5PX -0.00000 -1.50542 0.00000 -0.00000 -0.00000 16 5PY -1.50542 0.00000 -0.00002 0.00000 1.86656 17 5PZ -0.00031 -0.00000 10.07673 -11.09257 0.00001 18 6D 0 -0.00000 -0.00000 0.01010 0.00733 -0.00000 19 6D+1 -0.00000 -0.00166 -0.00000 0.00000 0.00000 20 6D-1 -0.00166 0.00000 -0.00000 0.00000 -0.00114 21 6D+2 -0.00118 0.00000 -0.00000 -0.00000 -0.02038 22 6D-2 -0.00000 -0.00118 -0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.02541 -0.03122 0.00000 24 7D+1 -0.00000 -0.05940 0.00000 -0.00000 -0.00000 25 7D-1 -0.05940 0.00000 -0.00000 -0.00000 0.18894 26 7D+2 0.02414 -0.00000 0.00000 -0.00000 0.04867 27 7D-2 0.00000 0.02414 0.00000 -0.00000 -0.00000 28 2 C 1S 0.00000 0.00000 -0.00213 -0.04373 -0.00000 29 2S 0.00000 0.00000 -0.00790 -0.07458 -0.00000 30 2PX -0.00000 -0.03746 0.00000 -0.00000 -0.00000 31 2PY -0.03746 0.00000 -0.00000 -0.00000 0.06412 32 2PZ 0.00000 0.00000 -0.05940 -0.04402 -0.00000 33 3S -0.00000 -0.00000 0.15746 0.17415 0.00000 34 3PX -0.00000 -0.12285 0.00000 -0.00000 -0.00000 35 3PY -0.12285 0.00000 -0.00000 -0.00000 0.11666 36 3PZ 0.00000 0.00000 -0.00554 0.01443 0.00000 37 4S 0.00002 -0.00000 0.89543 6.09301 0.00001 38 4PX -0.00000 -0.08432 0.00000 -0.00000 -0.00000 39 4PY -0.08432 0.00000 -0.00000 0.00000 0.38183 40 4PZ 0.00005 0.00000 0.73094 2.68467 0.00003 41 5S 0.00120 0.00000 -38.42366 50.81432 -0.00004 42 5PX 0.00000 3.72593 -0.00000 0.00000 0.00000 43 5PY 3.72593 -0.00000 0.00004 -0.00001 -0.98388 44 5PZ -0.00041 0.00000 18.56925 -13.79055 0.00002 45 6D 0 0.00000 0.00000 0.00075 -0.00938 -0.00000 46 6D+1 0.00000 0.01660 -0.00000 -0.00000 -0.00000 47 6D-1 0.01660 -0.00000 0.00000 -0.00000 0.01308 48 6D+2 0.00068 -0.00000 0.00000 0.00000 0.00369 49 6D-2 0.00000 0.00068 0.00000 -0.00000 -0.00000 50 7D 0 0.00000 -0.00000 0.04871 0.31626 -0.00000 51 7D+1 -0.00000 -0.09185 0.00000 0.00000 0.00000 52 7D-1 -0.09185 0.00000 -0.00000 -0.00000 -0.20877 53 7D+2 -0.00384 0.00000 -0.00000 -0.00000 -0.14764 54 7D-2 -0.00000 -0.00384 -0.00000 0.00000 0.00000 55 3 N 1S 0.00000 -0.00000 -0.02608 -0.01431 0.00000 56 2S 0.00000 -0.00000 -0.04261 -0.02303 0.00000 57 2PX 0.00000 0.13892 -0.00000 0.00000 0.00000 58 2PY 0.13892 -0.00000 0.00000 -0.00000 -0.04170 59 2PZ -0.00000 -0.00000 0.06435 0.05647 0.00000 60 3S -0.00000 0.00000 0.15001 0.08955 0.00000 61 3PX 0.00000 0.15131 -0.00000 0.00000 0.00000 62 3PY 0.15131 -0.00000 0.00000 -0.00000 -0.02097 63 3PZ 0.00000 -0.00000 0.03035 0.13477 0.00000 64 4S -0.00004 0.00000 -0.18477 -2.19958 -0.00002 65 4PX 0.00000 0.74057 -0.00000 0.00000 0.00000 66 4PY 0.74057 -0.00000 0.00001 -0.00000 -0.06942 67 4PZ 0.00001 0.00000 0.94063 1.62792 0.00001 68 5S -0.00004 -0.00000 -4.64977 -11.04250 -0.00002 69 5PX -0.00000 -3.21948 0.00000 -0.00000 -0.00000 70 5PY -3.21948 0.00000 -0.00004 0.00001 0.33548 71 5PZ 0.00009 -0.00000 -4.12466 5.29462 -0.00000 72 6D 0 0.00000 -0.00000 -0.00240 0.01315 0.00000 73 6D+1 -0.00000 -0.00098 -0.00000 0.00000 0.00000 74 6D-1 -0.00098 0.00000 -0.00000 0.00000 -0.00006 75 6D+2 -0.00012 0.00000 -0.00000 -0.00000 -0.00274 76 6D-2 -0.00000 -0.00012 -0.00000 0.00000 0.00000 77 7D 0 -0.00000 -0.00000 -0.08725 -0.07960 -0.00000 78 7D+1 -0.00000 -0.05802 0.00000 -0.00000 0.00000 79 7D-1 -0.05802 0.00000 -0.00000 -0.00000 -0.06388 80 7D+2 0.00184 -0.00000 0.00000 0.00000 0.01163 81 7D-2 0.00000 0.00184 0.00000 -0.00000 -0.00000 82 4 H 1S 0.01007 -0.00000 -0.00376 0.01493 0.04928 83 2S 0.12297 -0.00000 -0.03262 -0.13028 1.50658 84 3S -0.32886 0.00000 0.02715 1.66196 -1.60861 85 4PX -0.00000 -0.00070 -0.00000 0.00000 0.00000 86 4PY -0.00598 0.00000 0.00049 0.01263 -0.08800 87 4PZ 0.01620 -0.00000 -0.00653 -0.00846 0.05207 88 5 H 1S -0.00503 0.00872 -0.00376 0.01493 -0.02464 89 2S -0.06149 0.10650 -0.03262 -0.13029 -0.75329 90 3S 0.16450 -0.28484 0.02715 1.66195 0.80431 91 4PX 0.00229 -0.00466 0.00043 0.01094 0.02317 92 4PY -0.00202 0.00229 -0.00025 -0.00632 -0.04786 93 4PZ -0.00810 0.01403 -0.00653 -0.00846 -0.02603 94 6 H 1S -0.00503 -0.00872 -0.00376 0.01493 -0.02464 95 2S -0.06149 -0.10650 -0.03262 -0.13029 -0.75329 96 3S 0.16450 0.28484 0.02715 1.66195 0.80430 97 4PX -0.00229 -0.00466 -0.00043 -0.01094 -0.02317 98 4PY -0.00202 -0.00229 -0.00025 -0.00632 -0.04786 99 4PZ -0.00810 -0.01403 -0.00653 -0.00846 -0.02603 31 32 33 34 35 V V V V V Eigenvalues -- 0.39660 0.41625 0.51340 0.51340 0.54132 1 1 C 1S 0.00000 0.02270 -0.00000 -0.00000 0.00000 2 2S 0.00000 0.04768 0.00000 -0.00000 0.00000 3 2PX 0.08780 -0.00000 0.24680 0.00000 -0.02786 4 2PY 0.00000 -0.00000 -0.00000 0.24680 0.00000 5 2PZ -0.00000 -0.18711 -0.00000 -0.00000 0.00000 6 3S -0.00000 -0.41684 0.00000 0.00000 -0.00000 7 3PX 0.09534 -0.00000 0.67212 0.00000 -0.10970 8 3PY 0.00000 0.00000 -0.00000 0.67212 0.00000 9 3PZ -0.00000 -0.39342 -0.00000 -0.00000 0.00000 10 4S 0.00000 4.53404 0.00000 0.00000 -0.00000 11 4PX -1.85582 0.00000 -1.93775 -0.00001 -0.15119 12 4PY -0.00000 0.00001 0.00001 -1.93775 0.00000 13 4PZ 0.00000 4.22885 0.00000 0.00000 -0.00000 14 5S -0.00000 8.62800 0.00000 -0.00002 -0.00000 15 5PX 1.86656 -0.00000 -0.72175 -0.00000 0.78040 16 5PY 0.00000 -0.00000 0.00000 -0.72175 -0.00000 17 5PZ -0.00000 0.86973 0.00000 -0.00000 -0.00000 18 6D 0 -0.00000 -0.03700 -0.00000 0.00000 0.00000 19 6D+1 -0.00114 -0.00000 0.02266 0.00000 0.00379 20 6D-1 -0.00000 0.00000 -0.00000 0.02266 -0.00000 21 6D+2 -0.00000 0.00000 -0.00000 0.01178 0.00000 22 6D-2 -0.02038 0.00000 0.01178 0.00000 -0.00429 23 7D 0 0.00000 0.36472 -0.00000 0.00000 -0.00000 24 7D+1 0.18894 -0.00000 0.21540 0.00000 0.02356 25 7D-1 0.00000 -0.00000 -0.00000 0.21540 -0.00000 26 7D+2 0.00000 0.00000 -0.00000 0.27074 0.00000 27 7D-2 0.04867 -0.00000 0.27074 0.00000 -0.16829 28 2 C 1S -0.00000 -0.02214 0.00000 0.00000 -0.00000 29 2S -0.00000 -0.03710 0.00000 0.00000 -0.00000 30 2PX 0.06412 -0.00000 -0.06958 -0.00000 -0.22842 31 2PY 0.00000 -0.00000 0.00000 -0.06958 0.00000 32 2PZ 0.00000 -0.01997 -0.00000 -0.00000 0.00000 33 3S 0.00000 0.13604 -0.00000 0.00000 0.00000 34 3PX 0.11666 -0.00000 -0.17883 -0.00000 -0.82597 35 3PY 0.00000 -0.00000 0.00000 -0.17883 0.00000 36 3PZ 0.00000 0.42444 0.00000 -0.00000 0.00000 37 4S 0.00000 0.48717 0.00000 -0.00000 0.00000 38 4PX 0.38183 -0.00000 0.18517 0.00000 1.87830 39 4PY 0.00000 -0.00000 -0.00000 0.18517 -0.00000 40 4PZ 0.00000 5.66605 0.00000 0.00000 -0.00000 41 5S 0.00000 -5.65942 -0.00000 0.00002 0.00000 42 5PX -0.98388 0.00000 0.46926 0.00000 -1.08850 43 5PY -0.00000 -0.00000 -0.00000 0.46926 0.00000 44 5PZ -0.00000 5.27344 0.00000 -0.00001 -0.00000 45 6D 0 -0.00000 -0.03215 -0.00000 0.00000 0.00000 46 6D+1 0.01308 -0.00000 -0.00063 -0.00000 -0.00286 47 6D-1 0.00000 -0.00000 0.00000 -0.00063 0.00000 48 6D+2 0.00000 -0.00000 -0.00000 0.00193 0.00000 49 6D-2 0.00369 -0.00000 0.00193 0.00000 -0.00100 50 7D 0 -0.00000 -0.22744 0.00000 -0.00000 -0.00000 51 7D+1 -0.20877 0.00000 -0.35814 -0.00000 0.06550 52 7D-1 -0.00000 0.00000 0.00000 -0.35814 -0.00000 53 7D+2 -0.00000 0.00000 0.00000 -0.15535 0.00000 54 7D-2 -0.14764 0.00000 -0.15535 -0.00000 -0.12239 55 3 N 1S 0.00000 0.01591 0.00000 -0.00000 -0.00000 56 2S 0.00000 0.02211 0.00000 -0.00000 -0.00000 57 2PX -0.04170 0.00000 0.03018 0.00000 -0.00272 58 2PY -0.00000 -0.00000 -0.00000 0.03018 0.00000 59 2PZ 0.00000 0.10212 0.00000 -0.00000 -0.00000 60 3S 0.00000 0.10872 -0.00000 0.00000 -0.00000 61 3PX -0.02097 0.00000 0.09250 0.00000 -0.01628 62 3PY -0.00000 -0.00000 -0.00000 0.09250 0.00000 63 3PZ 0.00000 0.19671 0.00000 -0.00000 -0.00000 64 4S -0.00000 -3.61840 -0.00000 0.00000 0.00000 65 4PX -0.06942 -0.00000 0.29037 0.00000 -0.29770 66 4PY -0.00000 0.00000 -0.00000 0.29037 0.00000 67 4PZ 0.00000 1.67309 0.00000 -0.00000 -0.00000 68 5S -0.00000 -5.22712 0.00000 -0.00000 0.00000 69 5PX 0.33548 -0.00000 -0.31310 -0.00000 -0.00478 70 5PY 0.00000 0.00000 0.00000 -0.31311 0.00000 71 5PZ 0.00000 -0.09213 -0.00000 0.00000 0.00000 72 6D 0 0.00000 0.00071 -0.00000 -0.00000 0.00000 73 6D+1 -0.00006 -0.00000 0.01003 0.00000 0.00227 74 6D-1 -0.00000 0.00000 -0.00000 0.01003 -0.00000 75 6D+2 -0.00000 0.00000 0.00000 -0.00205 0.00000 76 6D-2 -0.00274 0.00000 -0.00205 -0.00000 -0.00178 77 7D 0 -0.00000 -0.10997 -0.00000 0.00000 0.00000 78 7D+1 -0.06388 0.00000 -0.03869 -0.00000 0.11914 79 7D-1 -0.00000 0.00000 0.00000 -0.03869 -0.00000 80 7D+2 0.00000 -0.00000 0.00000 -0.02312 0.00000 81 7D-2 0.01163 -0.00000 -0.02312 -0.00000 -0.00874 82 4 H 1S 0.00000 0.04079 0.00000 -0.12744 -0.00000 83 2S 0.00000 0.41093 0.00000 -0.29692 -0.00000 84 3S -0.00000 0.07434 -0.00002 2.48402 0.00000 85 4PX -0.03448 0.00000 0.01853 0.00000 -0.01290 86 4PY -0.00000 -0.01047 0.00000 -0.06605 -0.00000 87 4PZ 0.00000 0.00895 -0.00000 0.08870 -0.00000 88 5 H 1S 0.04268 0.04079 -0.11037 0.06372 0.00555 89 2S 1.30474 0.41094 -0.25714 0.14846 0.11463 90 3S -1.39310 0.07432 2.15124 -1.24200 -0.61390 91 4PX -0.07462 -0.00907 -0.04491 0.03663 0.01392 92 4PY 0.02317 0.00524 0.03663 -0.00261 -0.01548 93 4PZ 0.04509 0.00895 0.07681 -0.04435 0.04732 94 6 H 1S -0.04268 0.04079 0.11037 0.06372 -0.00555 95 2S -1.30474 0.41094 0.25714 0.14846 -0.11463 96 3S 1.39310 0.07432 -2.15122 -1.24203 0.61390 97 4PX -0.07462 0.00907 -0.04491 -0.03663 0.01392 98 4PY -0.02317 0.00524 -0.03663 -0.00262 0.01548 99 4PZ -0.04509 0.00895 -0.07681 -0.04435 -0.04732 36 37 38 39 40 V V V V V Eigenvalues -- 0.54132 0.59128 0.63227 0.63227 0.66500 1 1 C 1S 0.00000 -0.01793 0.00000 0.00000 0.03184 2 2S 0.00000 -0.02413 0.00000 0.00000 0.06574 3 2PX -0.00000 0.00000 -0.06335 -0.00000 -0.00000 4 2PY -0.02786 -0.00000 0.00000 -0.06335 -0.00000 5 2PZ -0.00000 0.03248 -0.00000 0.00000 0.21164 6 3S 0.00000 -0.17630 -0.00000 -0.00000 -0.39208 7 3PX -0.00000 -0.00000 -0.10929 -0.00000 -0.00000 8 3PY -0.10970 -0.00000 0.00000 -0.10929 -0.00000 9 3PZ 0.00000 -0.46638 0.00000 -0.00000 0.18143 10 4S 0.00000 -0.88227 0.00000 -0.00001 -1.05123 11 4PX -0.00000 -0.00000 1.91748 0.00000 0.00000 12 4PY -0.15119 -0.00000 -0.00000 1.91748 -0.00000 13 4PZ 0.00000 -1.64275 0.00000 -0.00001 -3.00287 14 5S 0.00003 4.45323 -0.00000 0.00004 10.36589 15 5PX 0.00000 -0.00000 0.13557 0.00000 -0.00000 16 5PY 0.78040 0.00000 -0.00000 0.13557 0.00000 17 5PZ 0.00001 1.18389 -0.00000 0.00001 2.64745 18 6D 0 0.00000 -0.01900 0.00000 -0.00000 -0.01791 19 6D+1 0.00000 0.00000 0.00134 0.00000 0.00000 20 6D-1 0.00379 0.00000 -0.00000 0.00134 0.00000 21 6D+2 -0.00429 -0.00000 -0.00000 0.00116 0.00000 22 6D-2 -0.00000 0.00000 0.00116 0.00000 0.00000 23 7D 0 0.00000 -0.63260 0.00000 -0.00000 -0.66930 24 7D+1 0.00000 0.00000 0.03825 0.00000 0.00000 25 7D-1 0.02356 0.00000 -0.00000 0.03825 0.00000 26 7D+2 -0.16829 0.00000 0.00000 -0.48154 0.00000 27 7D-2 -0.00000 0.00000 -0.48154 -0.00000 0.00000 28 2 C 1S -0.00000 0.05389 -0.00000 0.00000 0.04199 29 2S -0.00000 0.09733 -0.00000 0.00000 0.07502 30 2PX -0.00000 -0.00000 0.03372 0.00000 0.00000 31 2PY -0.22842 -0.00000 -0.00000 0.03372 -0.00000 32 2PZ -0.00000 0.15255 0.00000 0.00000 0.03851 33 3S 0.00000 -0.75629 0.00000 -0.00000 -0.71887 34 3PX -0.00000 -0.00000 0.19804 0.00000 0.00000 35 3PY -0.82597 -0.00000 -0.00000 0.19804 -0.00000 36 3PZ -0.00000 0.62907 -0.00000 0.00000 0.25219 37 4S -0.00006 6.96418 -0.00000 0.00002 12.27151 38 4PX 0.00000 0.00000 -1.00500 -0.00000 -0.00000 39 4PY 1.87830 0.00001 0.00000 -1.00500 0.00000 40 4PZ -0.00003 -0.48275 -0.00000 -0.00001 2.79265 41 5S -0.00005 -3.70549 0.00000 -0.00004 -6.22595 42 5PX -0.00000 0.00000 -0.08006 -0.00000 0.00000 43 5PY -1.08850 -0.00000 0.00000 -0.08006 -0.00000 44 5PZ 0.00000 3.03433 -0.00000 0.00001 2.68307 45 6D 0 0.00000 -0.01329 0.00000 -0.00000 -0.02398 46 6D+1 -0.00000 0.00000 -0.01028 -0.00000 -0.00000 47 6D-1 -0.00286 -0.00000 0.00000 -0.01028 -0.00000 48 6D+2 -0.00100 -0.00000 0.00000 -0.01075 0.00000 49 6D-2 -0.00000 0.00000 -0.01075 -0.00000 -0.00000 50 7D 0 -0.00001 0.66295 -0.00000 0.00000 1.12055 51 7D+1 0.00000 0.00000 0.11279 0.00000 0.00000 52 7D-1 0.06550 -0.00000 -0.00000 0.11279 -0.00000 53 7D+2 -0.12238 0.00000 0.00000 -0.74820 0.00000 54 7D-2 -0.00000 0.00000 -0.74820 -0.00000 -0.00000 55 3 N 1S 0.00000 -0.00519 -0.00000 -0.00000 0.01670 56 2S 0.00000 -0.00686 -0.00000 0.00000 0.03143 57 2PX -0.00000 -0.00000 0.03732 0.00000 0.00000 58 2PY -0.00272 -0.00000 -0.00000 0.03732 -0.00000 59 2PZ 0.00000 0.02130 0.00000 0.00000 0.00706 60 3S -0.00000 0.01474 0.00000 -0.00000 -0.17074 61 3PX -0.00000 -0.00000 0.06211 0.00000 0.00000 62 3PY -0.01628 -0.00000 -0.00000 0.06211 -0.00000 63 3PZ -0.00000 0.22971 -0.00000 0.00000 0.26021 64 4S 0.00004 -2.39903 0.00000 -0.00000 -6.01397 65 4PX -0.00000 -0.00000 0.04446 0.00000 -0.00000 66 4PY -0.29770 -0.00000 -0.00000 0.04446 0.00000 67 4PZ -0.00002 1.62391 -0.00000 0.00000 2.84017 68 5S 0.00004 -3.09992 0.00000 -0.00000 -5.09902 69 5PX -0.00000 -0.00000 0.26552 0.00000 0.00000 70 5PY -0.00478 0.00000 -0.00000 0.26552 -0.00000 71 5PZ -0.00001 0.15401 -0.00000 -0.00000 1.34940 72 6D 0 -0.00000 0.00970 0.00000 0.00000 -0.00017 73 6D+1 0.00000 -0.00000 -0.00053 -0.00000 -0.00000 74 6D-1 0.00227 0.00000 0.00000 -0.00053 0.00000 75 6D+2 -0.00178 0.00000 0.00000 -0.00954 0.00000 76 6D-2 -0.00000 0.00000 -0.00954 -0.00000 -0.00000 77 7D 0 0.00000 -0.12837 0.00000 -0.00000 -0.24003 78 7D+1 0.00000 0.00000 0.03899 0.00000 0.00000 79 7D-1 0.11914 0.00000 -0.00000 0.03899 0.00000 80 7D+2 -0.00874 0.00000 0.00000 -0.14972 0.00000 81 7D-2 -0.00000 0.00000 -0.14972 -0.00000 -0.00000 82 4 H 1S 0.00641 -0.06217 0.00000 -0.00742 0.07203 83 2S 0.13236 -0.95780 0.00000 -0.81430 0.60836 84 3S -0.70887 0.44885 0.00000 -0.87685 -1.87115 85 4PX -0.00000 -0.00000 0.02242 0.00000 0.00000 86 4PY 0.02286 0.03491 -0.00000 0.07265 0.05480 87 4PZ 0.05464 0.00893 -0.00000 0.00460 0.00478 88 5 H 1S -0.00320 -0.06217 -0.00642 0.00371 0.07203 89 2S -0.06618 -0.95780 -0.70520 0.40715 0.60835 90 3S 0.35443 0.44885 -0.75937 0.43842 -1.87116 91 4PX -0.01548 0.03024 0.06009 -0.02175 0.04746 92 4PY -0.00396 -0.01746 -0.02175 0.03497 -0.02740 93 4PZ -0.02732 0.00893 0.00398 -0.00230 0.00478 94 6 H 1S -0.00320 -0.06217 0.00642 0.00371 0.07203 95 2S -0.06618 -0.95780 0.70520 0.40715 0.60835 96 3S 0.35443 0.44885 0.75937 0.43842 -1.87116 97 4PX 0.01548 -0.03024 0.06009 0.02175 -0.04746 98 4PY -0.00396 -0.01746 0.02175 0.03497 -0.02740 99 4PZ -0.02732 0.00893 -0.00398 -0.00230 0.00478 41 42 43 44 45 V V V V V Eigenvalues -- 0.68366 0.72014 0.72014 0.80920 0.83579 1 1 C 1S -0.06469 -0.00000 -0.00000 -0.06092 0.03423 2 2S -0.11349 -0.00000 -0.00000 -0.11819 0.06657 3 2PX -0.00000 -0.07141 -0.00000 0.00000 0.00000 4 2PY -0.00000 0.00000 -0.07141 0.00000 -0.00000 5 2PZ -0.01292 -0.00000 -0.00000 0.03768 0.03194 6 3S 0.51747 0.00000 0.00000 1.13304 -1.06782 7 3PX 0.00000 -0.28891 -0.00000 -0.00000 0.00000 8 3PY -0.00000 0.00000 -0.28891 0.00000 -0.00000 9 3PZ -0.27894 -0.00000 -0.00000 -0.02014 0.66640 10 4S 4.74734 0.00000 -0.00001 -5.32386 14.30744 11 4PX 0.00000 1.11597 0.00000 -0.00000 -0.00000 12 4PY 0.00000 -0.00000 1.11597 -0.00000 0.00000 13 4PZ 4.15261 0.00000 0.00001 -0.69567 4.35902 14 5S -29.68898 -0.00000 -0.00002 15.38987 -5.27526 15 5PX 0.00000 0.23030 0.00000 -0.00000 -0.00000 16 5PY 0.00000 -0.00000 0.23030 0.00000 -0.00000 17 5PZ -7.07863 -0.00000 -0.00001 3.84022 -1.75359 18 6D 0 -0.01312 -0.00000 0.00000 -0.01032 0.01279 19 6D+1 -0.00000 0.00726 0.00000 0.00000 0.00000 20 6D-1 0.00000 -0.00000 0.00726 -0.00000 0.00000 21 6D+2 0.00000 -0.00000 0.00024 -0.00000 0.00000 22 6D-2 -0.00000 0.00024 0.00000 0.00000 0.00000 23 7D 0 0.23172 0.00000 0.00000 0.16389 0.00129 24 7D+1 -0.00000 0.91717 0.00000 0.00000 -0.00000 25 7D-1 -0.00000 -0.00000 0.91717 -0.00000 -0.00000 26 7D+2 -0.00000 0.00000 -0.35608 0.00000 -0.00000 27 7D-2 -0.00000 -0.35608 -0.00000 0.00000 -0.00000 28 2 C 1S 0.03862 0.00000 -0.00000 -0.03484 -0.03863 29 2S 0.06549 0.00000 -0.00000 -0.07468 -0.08916 30 2PX 0.00000 -0.02029 -0.00000 -0.00000 0.00000 31 2PY -0.00000 0.00000 -0.02029 -0.00000 0.00000 32 2PZ -0.08826 -0.00000 -0.00000 0.16243 0.07946 33 3S -0.41524 -0.00000 0.00000 0.50536 1.35799 34 3PX 0.00000 0.04041 0.00000 -0.00000 0.00000 35 3PY -0.00000 -0.00000 0.04041 -0.00000 0.00000 36 3PZ 0.09659 0.00000 0.00000 0.79016 -0.03618 37 4S 7.05381 0.00000 -0.00000 7.46713 -5.04709 38 4PX 0.00000 -0.99444 -0.00000 0.00000 -0.00000 39 4PY -0.00000 0.00000 -0.99444 0.00000 -0.00001 40 4PZ 12.28539 0.00000 0.00000 1.27633 10.22118 41 5S 32.00298 0.00000 0.00002 -14.41661 8.63937 42 5PX -0.00000 -0.29210 -0.00000 0.00000 0.00000 43 5PY -0.00000 0.00000 -0.29210 -0.00000 0.00001 44 5PZ -7.44193 -0.00000 -0.00000 7.07216 -0.00534 45 6D 0 -0.00775 -0.00000 0.00000 -0.01179 0.01687 46 6D+1 0.00000 -0.02543 -0.00000 0.00000 -0.00000 47 6D-1 -0.00000 0.00000 -0.02543 0.00000 -0.00000 48 6D+2 -0.00000 -0.00000 0.00216 -0.00000 0.00000 49 6D-2 -0.00000 0.00216 0.00000 0.00000 0.00000 50 7D 0 0.86889 0.00000 0.00000 0.73328 -1.14147 51 7D+1 0.00000 0.10682 0.00000 0.00000 -0.00000 52 7D-1 -0.00000 -0.00000 0.10682 0.00000 -0.00001 53 7D+2 -0.00000 -0.00000 0.34675 -0.00000 0.00000 54 7D-2 -0.00000 0.34675 0.00000 -0.00000 0.00000 55 3 N 1S 0.01303 0.00000 -0.00000 0.03667 0.05682 56 2S 0.01986 0.00000 -0.00000 0.06456 0.08966 57 2PX -0.00000 0.09946 0.00000 0.00000 -0.00000 58 2PY -0.00000 -0.00000 0.09946 0.00000 -0.00000 59 2PZ -0.05023 -0.00000 -0.00000 -0.02036 0.00061 60 3S 0.03185 0.00000 0.00000 -0.21434 -0.07501 61 3PX -0.00000 0.21198 0.00000 0.00000 -0.00000 62 3PY -0.00000 -0.00000 0.21198 0.00000 -0.00000 63 3PZ 0.15189 0.00000 0.00000 -0.06278 -0.42193 64 4S -9.85132 -0.00000 -0.00000 -4.46617 -3.68065 65 4PX -0.00000 -0.11319 -0.00000 -0.00000 0.00000 66 4PY 0.00000 0.00000 -0.11318 -0.00000 0.00002 67 4PZ 3.44101 0.00000 0.00000 3.70076 2.14811 68 5S -10.50807 -0.00000 -0.00000 -2.74085 -6.46134 69 5PX 0.00000 0.44914 0.00000 -0.00000 -0.00000 70 5PY 0.00000 -0.00000 0.44914 0.00000 -0.00001 71 5PZ 4.00018 0.00000 -0.00000 -1.76297 0.66176 72 6D 0 -0.01596 -0.00000 0.00000 0.04128 0.02363 73 6D+1 -0.00000 0.00237 0.00000 -0.00000 0.00000 74 6D-1 0.00000 -0.00000 0.00237 -0.00000 0.00000 75 6D+2 -0.00000 -0.00000 0.00421 -0.00000 0.00000 76 6D-2 -0.00000 0.00421 0.00000 -0.00000 0.00000 77 7D 0 -0.29012 -0.00000 0.00000 -0.04398 -0.00560 78 7D+1 -0.00000 0.17623 0.00000 0.00000 -0.00000 79 7D-1 -0.00000 -0.00000 0.17623 -0.00000 -0.00000 80 7D+2 -0.00000 -0.00000 0.11804 -0.00000 -0.00000 81 7D-2 -0.00000 0.11804 0.00000 -0.00000 0.00000 82 4 H 1S -0.04948 -0.00000 0.00154 -0.01256 0.00888 83 2S -0.53336 -0.00000 0.07344 0.69860 -1.21095 84 3S 2.75905 0.00000 -0.56981 0.59721 -0.09798 85 4PX 0.00000 -0.03108 -0.00000 0.00000 0.00000 86 4PY -0.04412 -0.00000 0.02023 -0.08029 0.07141 87 4PZ -0.00127 -0.00000 0.04003 0.04972 -0.07276 88 5 H 1S -0.04948 0.00133 -0.00077 -0.01256 0.00888 89 2S -0.53336 0.06360 -0.03672 0.69860 -1.21095 90 3S 2.75905 -0.49348 0.28492 0.59721 -0.09798 91 4PX -0.03821 0.00741 -0.02222 -0.06953 0.06185 92 4PY 0.02206 -0.02222 -0.01825 0.04014 -0.03571 93 4PZ -0.00127 0.03467 -0.02002 0.04972 -0.07276 94 6 H 1S -0.04948 -0.00133 -0.00077 -0.01256 0.00888 95 2S -0.53336 -0.06360 -0.03672 0.69860 -1.21095 96 3S 2.75905 0.49348 0.28492 0.59721 -0.09798 97 4PX 0.03821 0.00741 0.02222 0.06953 -0.06185 98 4PY 0.02206 0.02222 -0.01825 0.04014 -0.03571 99 4PZ -0.00127 -0.03467 -0.02002 0.04972 -0.07276 46 47 48 49 50 V V V V V Eigenvalues -- 0.85592 0.85592 1.00144 1.01424 1.01424 1 1 C 1S -0.00000 -0.00000 0.04907 -0.00000 0.00000 2 2S -0.00000 -0.00000 0.10315 -0.00000 0.00000 3 2PX -0.00000 -0.05554 -0.00000 0.00000 0.06668 4 2PY -0.05554 0.00000 -0.00000 -0.06668 0.00000 5 2PZ -0.00000 0.00000 -0.09361 0.00000 -0.00000 6 3S 0.00001 0.00000 -0.94519 0.00000 -0.00000 7 3PX -0.00000 -0.27256 -0.00000 0.00000 0.63869 8 3PY -0.27256 0.00000 -0.00000 -0.63869 0.00000 9 3PZ -0.00000 -0.00000 -0.44435 0.00000 -0.00000 10 4S -0.00010 -0.00000 1.57562 -0.00000 0.00000 11 4PX 0.00000 0.15709 -0.00000 0.00000 2.20536 12 4PY 0.15709 -0.00000 -0.00000 -2.20536 0.00000 13 4PZ -0.00003 0.00000 0.93020 -0.00000 0.00000 14 5S 0.00012 -0.00000 12.94429 -0.00003 0.00000 15 5PX -0.00000 -0.78191 0.00000 -0.00000 -0.71361 16 5PY -0.78191 0.00000 0.00000 0.71361 -0.00000 17 5PZ 0.00003 -0.00000 2.71739 -0.00001 0.00000 18 6D 0 -0.00000 -0.00000 0.01230 -0.00000 0.00000 19 6D+1 0.00000 0.02065 0.00000 0.00000 0.00003 20 6D-1 0.02065 -0.00000 -0.00000 -0.00003 0.00000 21 6D+2 0.00161 -0.00000 0.00000 0.01174 -0.00000 22 6D-2 0.00000 0.00161 0.00000 -0.00000 -0.01174 23 7D 0 0.00000 0.00000 0.41635 -0.00000 0.00000 24 7D+1 -0.00000 -0.22525 0.00000 -0.00000 -0.96995 25 7D-1 -0.22525 0.00000 0.00000 0.96995 -0.00000 26 7D+2 0.04714 -0.00000 0.00000 1.63262 -0.00000 27 7D-2 0.00000 0.04714 0.00000 -0.00000 -1.63262 28 2 C 1S 0.00000 0.00000 0.04718 -0.00000 0.00000 29 2S 0.00000 0.00000 0.08400 -0.00000 0.00000 30 2PX 0.00000 0.04951 -0.00000 0.00000 0.02556 31 2PY 0.04951 -0.00000 -0.00000 -0.02556 0.00000 32 2PZ -0.00000 -0.00000 -0.27751 0.00000 -0.00000 33 3S -0.00001 -0.00000 -0.26779 0.00000 -0.00000 34 3PX 0.00000 0.00234 -0.00000 0.00000 0.13295 35 3PY 0.00234 -0.00000 -0.00000 -0.13295 0.00000 36 3PZ 0.00000 0.00000 0.51803 -0.00000 0.00000 37 4S 0.00001 0.00000 6.28755 -0.00002 0.00000 38 4PX -0.00000 -0.89235 0.00000 -0.00000 -0.63345 39 4PY -0.89234 0.00000 0.00000 0.63345 -0.00000 40 4PZ -0.00009 0.00000 3.31594 -0.00001 0.00000 41 5S -0.00015 0.00000 -9.96118 0.00002 -0.00000 42 5PX 0.00000 1.87597 -0.00000 0.00000 0.48677 43 5PY 1.87596 -0.00000 -0.00000 -0.48677 0.00000 44 5PZ 0.00003 -0.00000 6.16719 -0.00001 0.00000 45 6D 0 -0.00000 -0.00000 0.05631 -0.00000 0.00000 46 6D+1 -0.00000 -0.00620 -0.00000 0.00000 0.00323 47 6D-1 -0.00620 0.00000 0.00000 -0.00323 0.00000 48 6D+2 0.00030 -0.00000 0.00000 0.00628 -0.00000 49 6D-2 0.00000 0.00030 0.00000 -0.00000 -0.00628 50 7D 0 0.00001 0.00000 0.72603 -0.00000 0.00000 51 7D+1 -0.00000 -0.92464 0.00000 -0.00000 -0.02071 52 7D-1 -0.92464 0.00000 0.00000 0.02071 -0.00000 53 7D+2 -0.01307 0.00000 -0.00000 -0.14662 0.00000 54 7D-2 -0.00000 -0.01307 -0.00000 0.00000 0.14662 55 3 N 1S -0.00000 -0.00000 -0.01679 0.00000 -0.00000 56 2S -0.00000 -0.00000 -0.02876 0.00000 -0.00000 57 2PX -0.00000 -0.20025 0.00000 -0.00000 -0.03744 58 2PY -0.20025 0.00000 0.00000 0.03744 -0.00000 59 2PZ -0.00000 -0.00000 -0.31605 0.00000 -0.00000 60 3S 0.00000 -0.00000 0.23090 -0.00000 0.00000 61 3PX -0.00000 -0.65904 0.00000 -0.00000 -0.12210 62 3PY -0.65904 0.00000 0.00000 0.12210 -0.00000 63 3PZ 0.00000 0.00000 -0.53495 0.00000 -0.00000 64 4S 0.00004 -0.00000 -4.83739 0.00001 -0.00000 65 4PX 0.00000 2.57954 -0.00000 0.00000 0.41508 66 4PY 2.57954 -0.00000 -0.00000 -0.41508 0.00000 67 4PZ -0.00002 0.00000 3.83055 -0.00001 0.00000 68 5S 0.00007 -0.00000 -5.10764 0.00001 -0.00000 69 5PX -0.00000 -1.96233 0.00000 -0.00000 -0.24902 70 5PY -1.96232 0.00000 0.00000 0.24902 -0.00000 71 5PZ -0.00002 0.00000 -0.63264 0.00000 -0.00000 72 6D 0 -0.00000 -0.00000 -0.00200 0.00000 0.00000 73 6D+1 0.00000 0.03728 -0.00000 0.00000 0.00077 74 6D-1 0.03728 -0.00000 -0.00000 -0.00077 0.00000 75 6D+2 -0.00020 0.00000 -0.00000 -0.00466 0.00000 76 6D-2 -0.00000 -0.00020 -0.00000 0.00000 0.00466 77 7D 0 0.00000 -0.00000 -0.59192 0.00000 -0.00000 78 7D+1 -0.00000 -0.08361 0.00000 -0.00000 -0.06243 79 7D-1 -0.08362 0.00000 0.00000 0.06243 -0.00000 80 7D+2 -0.00666 0.00000 -0.00000 -0.50447 0.00000 81 7D-2 -0.00000 -0.00666 -0.00000 0.00000 0.50447 82 4 H 1S -0.01412 0.00000 -0.00677 -0.01184 0.00000 83 2S 0.06630 -0.00000 0.24649 2.92753 -0.00000 84 3S -0.05132 0.00000 -0.38051 -0.63970 0.00000 85 4PX -0.00000 -0.00568 -0.00000 0.00000 0.02260 86 4PY 0.02117 -0.00000 0.02840 -0.18270 0.00000 87 4PZ 0.02745 -0.00000 0.00733 0.03339 -0.00000 88 5 H 1S 0.00706 -0.01223 -0.00677 0.00592 0.01026 89 2S -0.03314 0.05741 0.24648 -1.46377 -2.53531 90 3S 0.02566 -0.04445 -0.38051 0.31985 0.55399 91 4PX -0.01163 0.01446 0.02460 0.06933 0.14267 92 4PY 0.00103 -0.01163 -0.01420 -0.06262 -0.06933 93 4PZ -0.01372 0.02377 0.00733 -0.01669 -0.02891 94 6 H 1S 0.00706 0.01223 -0.00677 0.00592 -0.01026 95 2S -0.03314 -0.05741 0.24648 -1.46376 2.53532 96 3S 0.02566 0.04445 -0.38051 0.31985 -0.55399 97 4PX 0.01163 0.01446 -0.02460 -0.06933 0.14267 98 4PY 0.00103 0.01163 -0.01420 -0.06262 0.06933 99 4PZ -0.01372 -0.02377 0.00733 -0.01669 0.02891 51 52 53 54 55 V V V V V Eigenvalues -- 1.21903 1.21903 1.25161 1.25708 1.25708 1 1 C 1S 0.00000 -0.00000 0.00314 -0.00000 0.00000 2 2S 0.00000 -0.00000 -0.00653 -0.00000 0.00000 3 2PX 0.00000 0.07080 -0.00000 0.00000 0.07655 4 2PY 0.07080 -0.00000 -0.00000 -0.07655 0.00000 5 2PZ -0.00000 0.00000 -0.20266 0.00000 -0.00000 6 3S -0.00000 0.00000 0.51377 -0.00000 0.00000 7 3PX 0.00000 0.00442 -0.00000 0.00000 0.32467 8 3PY 0.00442 -0.00000 -0.00000 -0.32467 0.00000 9 3PZ -0.00000 0.00000 -0.88709 0.00000 -0.00000 10 4S -0.00000 0.00000 -6.64545 0.00001 -0.00000 11 4PX 0.00000 0.74080 -0.00000 0.00000 1.61290 12 4PY 0.74080 -0.00000 -0.00000 -1.61290 0.00000 13 4PZ -0.00000 0.00000 -4.85883 0.00001 -0.00000 14 5S -0.00000 -0.00000 1.77617 0.00000 0.00000 15 5PX -0.00000 -0.06681 0.00000 -0.00000 -0.56527 16 5PY -0.06681 0.00000 0.00000 0.56527 -0.00000 17 5PZ 0.00000 -0.00000 1.03816 -0.00000 0.00000 18 6D 0 0.00000 -0.00000 0.01271 -0.00000 0.00000 19 6D+1 -0.00000 -0.01918 -0.00000 -0.00000 -0.00592 20 6D-1 -0.01918 0.00000 0.00000 0.00592 -0.00000 21 6D+2 0.00146 -0.00000 0.00000 0.03403 -0.00000 22 6D-2 0.00000 0.00146 0.00000 -0.00000 -0.03403 23 7D 0 -0.00000 0.00000 -2.36681 0.00000 -0.00000 24 7D+1 0.00000 1.09641 0.00000 -0.00000 -0.30173 25 7D-1 1.09641 -0.00000 -0.00000 0.30173 -0.00000 26 7D+2 0.22276 -0.00000 0.00000 1.00727 -0.00000 27 7D-2 0.00000 0.22276 0.00000 -0.00000 -1.00727 28 2 C 1S -0.00000 0.00000 -0.05074 0.00000 -0.00000 29 2S -0.00000 0.00000 -0.11380 0.00000 -0.00000 30 2PX -0.00000 -0.01683 -0.00000 0.00000 0.01327 31 2PY -0.01683 0.00000 -0.00000 -0.01327 0.00000 32 2PZ -0.00000 0.00000 -0.18478 0.00000 -0.00000 33 3S 0.00000 -0.00000 0.79965 -0.00000 0.00000 34 3PX -0.00000 -0.19416 -0.00000 0.00000 0.06400 35 3PY -0.19416 0.00000 0.00000 -0.06400 0.00000 36 3PZ -0.00000 0.00000 -1.30784 0.00000 -0.00000 37 4S 0.00001 -0.00000 8.87707 -0.00002 0.00000 38 4PX -0.00000 -0.93405 0.00000 -0.00000 -0.58705 39 4PY -0.93405 0.00000 0.00000 0.58705 -0.00000 40 4PZ 0.00000 0.00000 -2.38414 -0.00000 -0.00000 41 5S 0.00000 0.00000 -2.10538 -0.00000 -0.00000 42 5PX 0.00000 0.16885 -0.00000 0.00000 0.34537 43 5PY 0.16885 -0.00000 -0.00000 -0.34537 0.00000 44 5PZ -0.00000 -0.00000 0.34092 -0.00000 0.00000 45 6D 0 -0.00000 -0.00000 -0.00799 -0.00000 0.00000 46 6D+1 0.00000 0.02378 0.00000 0.00000 0.00289 47 6D-1 0.02378 -0.00000 -0.00000 -0.00289 0.00000 48 6D+2 0.00331 -0.00000 -0.00000 -0.00102 0.00000 49 6D-2 0.00000 0.00331 -0.00000 0.00000 0.00102 50 7D 0 0.00000 -0.00000 1.40133 -0.00000 0.00000 51 7D+1 0.00000 1.31971 -0.00000 0.00000 0.26975 52 7D-1 1.31971 -0.00000 -0.00000 -0.26975 0.00000 53 7D+2 -0.08655 0.00000 -0.00000 -0.76032 0.00000 54 7D-2 -0.00000 -0.08655 -0.00000 0.00000 0.76032 55 3 N 1S -0.00000 0.00000 -0.02251 0.00000 -0.00000 56 2S -0.00000 0.00000 -0.04044 0.00000 -0.00000 57 2PX -0.00000 -0.14181 0.00000 -0.00000 -0.03585 58 2PY -0.14181 0.00000 0.00000 0.03585 -0.00000 59 2PZ -0.00000 0.00000 -0.07449 0.00000 -0.00000 60 3S 0.00000 -0.00000 0.07361 -0.00000 0.00000 61 3PX -0.00000 -0.54083 0.00000 -0.00000 -0.13883 62 3PY -0.54083 0.00000 0.00000 0.13883 -0.00000 63 3PZ 0.00000 0.00000 -0.13223 0.00000 -0.00000 64 4S -0.00001 0.00000 -1.92674 0.00001 -0.00000 65 4PX 0.00000 0.30414 -0.00000 0.00000 0.21545 66 4PY 0.30414 -0.00000 -0.00000 -0.21545 0.00000 67 4PZ 0.00000 -0.00000 1.05160 -0.00000 0.00000 68 5S -0.00000 -0.00000 -0.10418 0.00000 0.00000 69 5PX -0.00000 -0.05510 0.00000 -0.00000 -0.11883 70 5PY -0.05510 0.00000 -0.00000 0.11883 -0.00000 71 5PZ 0.00000 0.00000 0.05418 -0.00000 -0.00000 72 6D 0 0.00000 -0.00000 -0.00266 0.00000 0.00000 73 6D+1 -0.00000 -0.02716 0.00000 -0.00000 -0.00505 74 6D-1 -0.02716 0.00000 0.00000 0.00505 -0.00000 75 6D+2 -0.00000 0.00000 0.00000 0.00432 -0.00000 76 6D-2 -0.00000 -0.00000 0.00000 -0.00000 -0.00432 77 7D 0 0.00000 -0.00000 0.12165 -0.00000 0.00000 78 7D+1 -0.00000 -0.29474 -0.00000 0.00000 0.00039 79 7D-1 -0.29474 0.00000 0.00000 -0.00039 0.00000 80 7D+2 0.09917 -0.00000 0.00000 0.92410 -0.00000 81 7D-2 0.00000 0.09917 0.00000 -0.00000 -0.92410 82 4 H 1S -0.00213 0.00000 0.07751 -0.07075 0.00000 83 2S 0.46602 -0.00000 -0.57574 1.78352 -0.00000 84 3S -0.28815 0.00000 0.09085 -0.49883 0.00000 85 4PX 0.00000 0.06002 0.00000 -0.00000 -0.11844 86 4PY 0.03046 -0.00000 0.02555 -0.05001 0.00000 87 4PZ 0.19622 -0.00000 -0.04106 0.02197 -0.00000 88 5 H 1S 0.00106 -0.00184 0.07751 0.03537 0.06127 89 2S -0.23301 0.40358 -0.57575 -0.89176 -1.54458 90 3S 0.14408 -0.24955 0.09085 0.24941 0.43200 91 4PX 0.01280 0.03785 0.02213 0.07294 0.00790 92 4PY 0.05263 0.01280 -0.01277 0.07633 -0.07294 93 4PZ -0.09811 0.16993 -0.04106 -0.01099 -0.01903 94 6 H 1S 0.00106 0.00184 0.07751 0.03537 -0.06127 95 2S -0.23301 -0.40358 -0.57575 -0.89176 1.54458 96 3S 0.14408 0.24955 0.09085 0.24941 -0.43200 97 4PX -0.01280 0.03785 -0.02213 -0.07294 0.00790 98 4PY 0.05263 -0.01280 -0.01277 0.07633 0.07294 99 4PZ -0.09811 -0.16993 -0.04106 -0.01099 0.01903 56 57 58 59 60 V V V V V Eigenvalues -- 1.37374 1.40664 1.68677 1.68677 1.79894 1 1 C 1S -0.03721 -0.00000 0.00000 -0.00000 -0.00000 2 2S -0.09222 -0.00000 0.00000 -0.00000 -0.00000 3 2PX -0.00000 0.00000 -0.00000 0.04354 0.00000 4 2PY 0.00000 -0.00000 0.04354 0.00000 0.27414 5 2PZ -0.07503 -0.00000 -0.00000 -0.00000 0.00000 6 3S 1.46280 0.00000 -0.00000 0.00000 0.00001 7 3PX -0.00000 0.00000 0.00000 -0.31343 -0.00000 8 3PY 0.00000 0.00000 -0.31343 -0.00000 -0.03413 9 3PZ 0.40494 0.00000 -0.00000 0.00000 0.00000 10 4S -11.27233 -0.00000 -0.00000 -0.00000 -0.00001 11 4PX -0.00000 0.00000 -0.00000 0.83288 0.00000 12 4PY 0.00000 0.00000 0.83288 0.00000 1.06423 13 4PZ -4.99090 -0.00000 -0.00000 -0.00000 -0.00000 14 5S 3.19430 0.00000 0.00000 -0.00000 -0.00002 15 5PX 0.00000 -0.00000 0.00000 -0.17237 0.00000 16 5PY -0.00000 -0.00000 -0.17237 -0.00000 0.24777 17 5PZ 1.22530 0.00000 0.00000 -0.00000 -0.00000 18 6D 0 -0.02465 -0.00000 -0.00000 -0.00000 0.00000 19 6D+1 0.00000 -0.00000 -0.00000 0.06247 -0.00000 20 6D-1 -0.00000 0.00000 0.06247 0.00000 -0.05930 21 6D+2 -0.00000 0.00000 -0.00450 -0.00000 -0.01879 22 6D-2 0.00000 -0.00000 0.00000 -0.00450 -0.00000 23 7D 0 -0.33386 -0.00000 0.00000 0.00000 -0.00000 24 7D+1 -0.00000 0.00000 -0.00000 0.25217 0.00000 25 7D-1 0.00000 -0.00000 0.25217 0.00000 1.35884 26 7D+2 -0.00000 -0.00000 0.12990 0.00000 0.58797 27 7D-2 -0.00000 -0.00000 -0.00000 0.12990 0.00000 28 2 C 1S 0.01905 0.00000 -0.00000 -0.00000 0.00000 29 2S 0.04511 0.00000 -0.00000 -0.00000 0.00000 30 2PX -0.00000 0.00000 0.00000 -0.21566 0.00000 31 2PY 0.00000 0.00000 -0.21566 -0.00000 0.11295 32 2PZ 0.02322 -0.00000 0.00000 -0.00000 -0.00000 33 3S -0.27086 -0.00000 0.00000 0.00000 -0.00000 34 3PX 0.00000 0.00000 0.00000 -0.43361 0.00000 35 3PY 0.00000 0.00000 -0.43361 -0.00000 0.45740 36 3PZ -0.52134 -0.00000 0.00000 0.00000 -0.00001 37 4S -5.89683 -0.00000 0.00000 0.00000 -0.00004 38 4PX 0.00000 -0.00000 0.00000 -0.98189 0.00000 39 4PY -0.00000 -0.00000 -0.98189 -0.00000 0.16043 40 4PZ -14.79683 -0.00000 -0.00000 0.00000 -0.00003 41 5S -4.76297 -0.00000 -0.00000 0.00000 0.00001 42 5PX -0.00000 -0.00000 -0.00000 0.48909 -0.00000 43 5PY 0.00000 0.00000 0.48909 0.00000 -0.57849 44 5PZ 0.20765 0.00000 0.00000 -0.00000 -0.00001 45 6D 0 -0.05625 -0.00000 -0.00000 -0.00000 0.00000 46 6D+1 0.00000 -0.00000 0.00000 -0.01991 -0.00000 47 6D-1 0.00000 0.00000 -0.01991 -0.00000 -0.00348 48 6D+2 0.00000 0.00000 -0.01971 -0.00000 -0.02780 49 6D-2 0.00000 0.00000 0.00000 -0.01971 -0.00000 50 7D 0 -1.40462 -0.00000 0.00000 0.00000 -0.00001 51 7D+1 -0.00000 0.00000 0.00000 -0.80161 0.00000 52 7D-1 0.00000 0.00000 -0.80161 -0.00000 2.49520 53 7D+2 0.00000 0.00000 -0.13235 -0.00000 -0.25714 54 7D-2 0.00000 0.00000 0.00000 -0.13235 -0.00000 55 3 N 1S 0.08175 0.00000 0.00000 0.00000 -0.00000 56 2S 0.16985 0.00000 0.00000 0.00000 -0.00000 57 2PX 0.00000 -0.00000 -0.00000 0.01119 -0.00000 58 2PY -0.00000 -0.00000 0.01119 0.00000 -0.09934 59 2PZ 0.00100 -0.00000 0.00000 0.00000 -0.00000 60 3S -1.62233 -0.00000 -0.00000 -0.00000 0.00000 61 3PX 0.00000 -0.00000 -0.00000 0.02654 -0.00000 62 3PY -0.00000 -0.00000 0.02654 0.00000 -0.34529 63 3PZ -0.43732 -0.00000 0.00000 0.00000 -0.00000 64 4S 15.42386 0.00000 -0.00000 -0.00000 0.00004 65 4PX -0.00000 -0.00000 -0.00000 1.21828 -0.00000 66 4PY 0.00000 0.00000 1.21828 0.00000 -1.74180 67 4PZ -4.51442 -0.00000 0.00000 0.00000 -0.00001 68 5S 4.83999 0.00000 0.00000 -0.00000 0.00002 69 5PX 0.00000 0.00000 0.00000 -0.36693 0.00000 70 5PY -0.00000 -0.00000 -0.36693 -0.00000 0.64070 71 5PZ -1.33787 -0.00000 -0.00000 0.00000 -0.00000 72 6D 0 -0.01757 -0.00000 0.00000 -0.00000 -0.00000 73 6D+1 0.00000 -0.00000 0.00000 -0.00482 -0.00000 74 6D-1 -0.00000 -0.00000 -0.00482 -0.00000 -0.01114 75 6D+2 -0.00000 -0.00000 0.00231 0.00000 0.00476 76 6D-2 0.00000 -0.00000 -0.00000 0.00231 0.00000 77 7D 0 -0.25037 -0.00000 -0.00000 -0.00000 0.00000 78 7D+1 0.00000 0.00000 0.00000 -1.05443 0.00000 79 7D-1 0.00000 0.00000 -1.05443 -0.00000 1.47840 80 7D+2 -0.00000 -0.00000 0.08926 0.00000 0.15188 81 7D-2 -0.00000 -0.00000 -0.00000 0.08926 0.00000 82 4 H 1S 0.03609 0.00000 -0.14051 -0.00000 0.02415 83 2S 0.38257 0.00000 0.17546 0.00000 0.66807 84 3S -0.22897 -0.00000 -0.40690 -0.00000 -0.63753 85 4PX -0.00000 0.60097 0.00000 -0.43317 -0.00000 86 4PY -0.04113 -0.00000 -0.29365 -0.00000 -0.27018 87 4PZ 0.13485 0.00000 -0.48156 -0.00000 -0.34415 88 5 H 1S 0.03609 0.00000 0.07026 -0.12169 -0.01207 89 2S 0.38257 -0.00000 -0.08773 0.15195 -0.33403 90 3S -0.22897 0.00000 0.20345 -0.35239 0.31876 91 4PX -0.03562 -0.30049 -0.06042 -0.32853 -0.09666 92 4PY 0.02056 -0.52046 -0.39829 -0.06042 -0.43760 93 4PZ 0.13485 -0.00000 0.24078 -0.41705 0.17207 94 6 H 1S 0.03609 -0.00000 0.07026 0.12169 -0.01207 95 2S 0.38257 0.00000 -0.08773 -0.15195 -0.33403 96 3S -0.22897 -0.00000 0.20345 0.35239 0.31876 97 4PX 0.03562 -0.30049 0.06042 -0.32853 0.09666 98 4PY 0.02056 0.52046 -0.39829 0.06042 -0.43760 99 4PZ 0.13485 0.00000 0.24078 0.41705 0.17207 61 62 63 64 65 V V V V V Eigenvalues -- 1.79894 1.80938 2.01625 2.12214 2.12214 1 1 C 1S 0.00000 -0.03536 0.01542 -0.00000 -0.00000 2 2S 0.00000 -0.09549 0.04144 -0.00000 -0.00000 3 2PX 0.27414 0.00000 -0.00000 0.00000 -0.43307 4 2PY -0.00000 -0.00000 -0.00000 -0.43307 -0.00000 5 2PZ -0.00000 0.14211 0.01985 0.00000 0.00000 6 3S -0.00000 1.30723 -0.76079 0.00000 0.00000 7 3PX -0.03413 0.00000 -0.00000 0.00000 -0.67482 8 3PY 0.00000 0.00000 -0.00000 -0.67482 -0.00000 9 3PZ -0.00000 0.63603 -0.87570 0.00000 0.00000 10 4S 0.00000 -2.13787 -1.28608 0.00000 0.00000 11 4PX 1.06423 0.00000 -0.00000 0.00000 -1.20625 12 4PY -0.00000 -0.00001 -0.00000 -1.20625 -0.00000 13 4PZ 0.00000 -0.38749 -0.36631 0.00000 0.00000 14 5S -0.00000 -1.75384 5.06586 -0.00000 0.00000 15 5PX 0.24777 0.00000 -0.00000 0.00000 -0.35140 16 5PY -0.00000 -0.00000 0.00000 -0.35140 -0.00000 17 5PZ -0.00000 -0.50571 1.13530 -0.00000 0.00000 18 6D 0 -0.00000 0.06251 0.00920 0.00000 -0.00000 19 6D+1 -0.05930 -0.00000 -0.00000 0.00000 -0.13205 20 6D-1 0.00000 0.00000 -0.00000 -0.13205 -0.00000 21 6D+2 0.00000 0.00000 -0.00000 -0.15596 -0.00000 22 6D-2 -0.01879 -0.00000 -0.00000 0.00000 -0.15596 23 7D 0 0.00000 -0.67535 -0.51473 0.00000 0.00000 24 7D+1 1.35884 0.00000 0.00000 -0.00000 0.59560 25 7D-1 -0.00000 -0.00001 0.00000 0.59560 0.00000 26 7D+2 -0.00000 -0.00000 0.00000 1.25692 0.00000 27 7D-2 0.58797 0.00000 0.00000 -0.00000 1.25692 28 2 C 1S -0.00000 0.04489 -0.07711 0.00000 0.00000 29 2S -0.00000 0.07824 -0.18978 0.00000 0.00000 30 2PX 0.11295 0.00000 0.00000 -0.00000 0.06676 31 2PY -0.00000 -0.00000 -0.00000 0.06676 0.00000 32 2PZ -0.00000 0.01362 0.25927 -0.00000 -0.00000 33 3S 0.00000 -0.07856 2.22036 -0.00000 -0.00000 34 3PX 0.45740 0.00000 -0.00000 0.00000 -0.13163 35 3PY -0.00000 -0.00000 0.00000 -0.13163 -0.00000 36 3PZ 0.00000 -0.93679 2.04485 -0.00000 -0.00000 37 4S 0.00000 -7.26265 12.98359 -0.00001 -0.00000 38 4PX 0.16043 0.00000 -0.00000 0.00000 -0.00048 39 4PY -0.00000 -0.00000 0.00000 -0.00048 -0.00000 40 4PZ 0.00000 -5.28190 4.39445 -0.00000 -0.00000 41 5S 0.00000 0.26240 -3.16215 0.00000 -0.00000 42 5PX -0.57849 -0.00000 0.00000 -0.00000 0.22042 43 5PY 0.00000 0.00000 -0.00000 0.22042 0.00000 44 5PZ -0.00000 -0.93178 2.96972 -0.00000 -0.00000 45 6D 0 -0.00000 0.06948 -0.00171 -0.00000 -0.00000 46 6D+1 -0.00348 -0.00000 0.00000 -0.00000 0.04951 47 6D-1 0.00000 -0.00000 0.00000 0.04951 0.00000 48 6D+2 0.00000 0.00000 -0.00000 0.00049 0.00000 49 6D-2 -0.02780 -0.00000 0.00000 -0.00000 0.00049 50 7D 0 0.00000 -2.17762 2.77325 -0.00000 -0.00000 51 7D+1 2.49520 0.00000 -0.00000 0.00000 -0.10054 52 7D-1 -0.00000 -0.00001 0.00000 -0.10054 -0.00000 53 7D+2 0.00000 0.00000 -0.00000 -0.24574 -0.00000 54 7D-2 -0.25714 -0.00000 -0.00000 0.00000 -0.24574 55 3 N 1S 0.00000 -0.02478 0.03520 -0.00000 -0.00000 56 2S 0.00000 -0.05857 0.07285 -0.00000 -0.00000 57 2PX -0.09934 -0.00000 0.00000 0.00000 -0.00664 58 2PY 0.00000 0.00000 -0.00000 -0.00664 -0.00000 59 2PZ 0.00000 -0.07190 0.20713 -0.00000 -0.00000 60 3S -0.00000 0.66608 -0.46360 0.00000 0.00000 61 3PX -0.34529 -0.00000 0.00000 -0.00000 0.00550 62 3PY 0.00000 0.00000 -0.00000 0.00550 0.00000 63 3PZ 0.00000 -0.67546 1.01576 -0.00000 -0.00000 64 4S -0.00000 7.32085 -10.95515 0.00001 0.00000 65 4PX -1.74180 -0.00000 0.00000 -0.00000 0.13737 66 4PY 0.00000 0.00001 -0.00000 0.13737 0.00000 67 4PZ 0.00000 -2.59539 5.55774 -0.00000 -0.00000 68 5S -0.00000 3.36493 -4.66149 0.00000 0.00000 69 5PX 0.64070 0.00000 -0.00000 0.00000 -0.09802 70 5PY -0.00000 -0.00000 0.00000 -0.09802 -0.00000 71 5PZ 0.00000 -0.78882 0.28839 -0.00000 -0.00000 72 6D 0 0.00000 -0.00585 0.02528 -0.00000 -0.00000 73 6D+1 -0.01114 -0.00000 -0.00000 0.00000 -0.00566 74 6D-1 0.00000 0.00000 0.00000 -0.00566 -0.00000 75 6D+2 -0.00000 -0.00000 -0.00000 0.00842 0.00000 76 6D-2 0.00476 0.00000 0.00000 -0.00000 0.00842 77 7D 0 -0.00000 0.22809 -1.78539 0.00000 0.00000 78 7D+1 1.47840 0.00000 -0.00000 0.00000 -0.07857 79 7D-1 -0.00000 -0.00001 0.00000 -0.07857 -0.00000 80 7D+2 -0.00000 -0.00000 0.00000 0.12495 0.00000 81 7D-2 0.15188 0.00000 0.00000 -0.00000 0.12495 82 4 H 1S -0.00000 0.03737 -0.01613 0.64200 0.00000 83 2S -0.00000 -0.09725 0.02993 0.91290 0.00000 84 3S 0.00000 0.09411 0.14790 1.10509 0.00000 85 4PX -0.49341 -0.00000 -0.00000 0.00000 -0.21168 86 4PY 0.00000 -0.16890 -0.02460 -0.88463 -0.00000 87 4PZ 0.00000 -0.62157 -0.29627 0.42953 0.00000 88 5 H 1S 0.02091 0.03737 -0.01613 -0.32100 0.55599 89 2S 0.57856 -0.09725 0.02993 -0.45645 0.79059 90 3S -0.55212 0.09411 0.14790 -0.55255 0.95704 91 4PX -0.32599 -0.14627 -0.02130 0.29140 -0.71639 92 4PY -0.09666 0.08445 0.01230 -0.37991 0.29140 93 4PZ -0.29804 -0.62157 -0.29627 -0.21476 0.37198 94 6 H 1S -0.02091 0.03737 -0.01613 -0.32100 -0.55599 95 2S -0.57856 -0.09725 0.02993 -0.45645 -0.79059 96 3S 0.55212 0.09411 0.14790 -0.55255 -0.95704 97 4PX -0.32599 0.14627 0.02130 -0.29140 -0.71639 98 4PY 0.09666 0.08445 0.01230 -0.37991 -0.29140 99 4PZ 0.29804 -0.62157 -0.29627 -0.21476 -0.37198 66 67 68 69 70 V V V V V Eigenvalues -- 2.17342 2.32012 2.32242 2.32242 2.59037 1 1 C 1S -0.00189 -0.07852 -0.00000 -0.00000 0.00000 2 2S -0.00485 -0.16530 -0.00000 -0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.04005 -0.00000 4 2PY 0.00000 0.00000 -0.04005 -0.00000 0.09514 5 2PZ 0.22597 -0.28747 -0.00000 -0.00000 0.00000 6 3S 0.22253 1.34992 0.00000 0.00000 -0.00000 7 3PX 0.00000 -0.00000 -0.00000 0.23165 0.00000 8 3PY -0.00000 -0.00000 0.23165 0.00000 -1.58768 9 3PZ 1.17166 0.65471 0.00000 0.00000 0.00000 10 4S 7.91670 1.51432 0.00000 0.00000 -0.00000 11 4PX 0.00000 -0.00000 -0.00000 1.05771 0.00000 12 4PY 0.00000 -0.00000 1.05771 0.00000 -1.26452 13 4PZ 3.95104 -0.92546 -0.00000 -0.00000 -0.00000 14 5S -1.71120 9.95805 0.00001 0.00000 0.00000 15 5PX -0.00000 0.00000 0.00000 -0.21401 -0.00000 16 5PY 0.00000 0.00000 -0.21401 -0.00000 0.80662 17 5PZ -0.66946 2.27761 0.00000 0.00000 0.00000 18 6D 0 -0.12283 0.03885 0.00000 0.00000 -0.00000 19 6D+1 0.00000 0.00000 0.00000 -0.03085 0.00000 20 6D-1 -0.00000 -0.00000 -0.03085 -0.00000 -0.10414 21 6D+2 -0.00000 0.00000 -0.07038 -0.00000 0.07926 22 6D-2 0.00000 0.00000 0.00000 -0.07038 -0.00000 23 7D 0 1.03161 -0.34680 -0.00000 -0.00000 0.00000 24 7D+1 0.00000 -0.00000 -0.00000 1.59901 -0.00000 25 7D-1 0.00000 -0.00000 1.59901 0.00000 0.84439 26 7D+2 0.00000 0.00000 -1.06059 -0.00000 0.48367 27 7D-2 -0.00000 0.00000 0.00000 -1.06059 -0.00000 28 2 C 1S -0.02390 -0.00121 0.00000 -0.00000 0.00000 29 2S -0.08808 -0.02753 -0.00000 -0.00000 0.00000 30 2PX -0.00000 0.00000 0.00000 -0.26021 -0.00000 31 2PY -0.00000 0.00000 -0.26021 -0.00000 0.15496 32 2PZ -0.13402 0.02425 0.00000 0.00000 -0.00000 33 3S 2.61474 1.27414 0.00000 0.00000 -0.00000 34 3PX -0.00000 -0.00000 -0.00000 0.25917 0.00000 35 3PY 0.00000 -0.00000 0.25917 0.00000 -0.15209 36 3PZ 1.60358 0.19502 0.00000 0.00000 -0.00000 37 4S -0.41388 -0.08770 -0.00000 -0.00000 -0.00000 38 4PX -0.00000 0.00000 0.00000 -0.64869 -0.00000 39 4PY 0.00000 0.00000 -0.64869 -0.00000 0.40637 40 4PZ 9.55770 0.62623 0.00000 0.00000 -0.00000 41 5S 3.12617 -8.73977 -0.00001 -0.00000 -0.00000 42 5PX 0.00000 0.00000 0.00000 -0.03982 0.00000 43 5PY -0.00000 0.00000 -0.03982 -0.00000 -0.43843 44 5PZ 1.01691 2.58743 0.00000 0.00000 -0.00000 45 6D 0 0.00965 0.01658 -0.00000 0.00000 -0.00000 46 6D+1 -0.00000 0.00000 0.00000 -0.05025 -0.00000 47 6D-1 0.00000 0.00000 -0.05025 -0.00000 0.15432 48 6D+2 -0.00000 0.00000 -0.01900 -0.00000 0.06430 49 6D-2 0.00000 0.00000 0.00000 -0.01900 -0.00000 50 7D 0 -1.93292 -1.32816 -0.00000 -0.00000 0.00000 51 7D+1 0.00000 -0.00000 -0.00000 1.53460 -0.00000 52 7D-1 0.00000 -0.00000 1.53460 0.00000 0.14262 53 7D+2 -0.00000 -0.00000 0.21038 0.00000 -0.00210 54 7D-2 0.00000 -0.00000 -0.00000 0.21038 0.00000 55 3 N 1S -0.07521 -0.03601 -0.00000 -0.00000 0.00000 56 2S -0.17195 -0.08400 -0.00000 -0.00000 0.00000 57 2PX -0.00000 0.00000 0.00000 -0.10150 0.00000 58 2PY -0.00000 0.00000 -0.10150 -0.00000 -0.02703 59 2PZ 0.02235 0.01719 0.00000 0.00000 -0.00000 60 3S 2.54708 1.23595 0.00000 0.00000 -0.00000 61 3PX -0.00000 0.00000 0.00000 -0.19892 -0.00000 62 3PY -0.00000 0.00000 -0.19892 -0.00000 0.01530 63 3PZ -0.19787 -0.28344 -0.00000 -0.00000 0.00000 64 4S -9.53854 -1.52666 -0.00000 -0.00000 0.00000 65 4PX 0.00000 0.00000 0.00000 -0.69103 0.00000 66 4PY -0.00000 0.00000 -0.69103 -0.00000 -0.27067 67 4PZ 4.77483 1.27379 0.00000 0.00000 -0.00000 68 5S -4.15815 0.43076 -0.00000 0.00000 0.00000 69 5PX -0.00000 -0.00000 -0.00000 0.32825 -0.00000 70 5PY 0.00000 -0.00000 0.32825 0.00000 0.15144 71 5PZ 0.09158 -0.69028 -0.00000 -0.00000 -0.00000 72 6D 0 -0.00880 -0.00257 -0.00000 -0.00000 -0.00000 73 6D+1 -0.00000 0.00000 0.00000 -0.00411 0.00000 74 6D-1 -0.00000 0.00000 -0.00411 -0.00000 -0.00807 75 6D+2 -0.00000 0.00000 -0.00643 -0.00000 -0.00556 76 6D-2 -0.00000 0.00000 0.00000 -0.00643 0.00000 77 7D 0 -1.45738 -0.58864 -0.00000 -0.00000 0.00000 78 7D+1 -0.00000 -0.00000 -0.00000 0.52096 -0.00000 79 7D-1 0.00000 -0.00000 0.52096 0.00000 0.15716 80 7D+2 0.00000 0.00000 -0.08452 -0.00000 -0.02536 81 7D-2 -0.00000 0.00000 0.00000 -0.08452 0.00000 82 4 H 1S 0.19463 -0.61916 0.35583 0.00000 -1.02702 83 2S -0.14840 0.56603 -0.85567 -0.00000 3.59880 84 3S 0.64799 -1.48853 0.28849 0.00000 -1.29834 85 4PX 0.00000 -0.00000 -0.00000 0.89676 -0.00000 86 4PY -0.24532 0.47202 -0.27052 -0.00000 -1.06452 87 4PZ 0.29949 -0.05432 -0.82165 -0.00000 0.27609 88 5 H 1S 0.19463 -0.61916 -0.17792 0.30816 0.51351 89 2S -0.14840 0.56603 0.42784 -0.74103 -1.79940 90 3S 0.64799 -1.48853 -0.14425 0.24984 0.64917 91 4PX -0.21245 0.40878 0.50545 0.02130 0.62585 92 4PY 0.12266 -0.23601 0.60494 0.50545 0.01948 93 4PZ 0.29949 -0.05432 0.41082 -0.71157 -0.13804 94 6 H 1S 0.19463 -0.61916 -0.17792 -0.30816 0.51351 95 2S -0.14840 0.56603 0.42784 0.74104 -1.79939 96 3S 0.64799 -1.48853 -0.14425 -0.24984 0.64917 97 4PX 0.21245 -0.40878 -0.50545 0.02130 -0.62585 98 4PY 0.12266 -0.23601 0.60494 -0.50545 0.01948 99 4PZ 0.29949 -0.05432 0.41082 0.71157 -0.13804 71 72 73 74 75 V V V V V Eigenvalues -- 2.59037 2.76395 2.83789 2.83789 3.09754 1 1 C 1S -0.00000 -0.05367 -0.00000 -0.00000 0.04399 2 2S -0.00000 -0.15831 -0.00000 -0.00000 0.08941 3 2PX -0.09514 0.00000 -0.20973 0.00000 -0.00000 4 2PY -0.00000 0.00000 -0.00000 -0.20973 -0.00000 5 2PZ -0.00000 -0.03390 0.00000 0.00000 -0.87035 6 3S 0.00000 1.30812 0.00000 0.00000 -0.23702 7 3PX 1.58768 -0.00000 0.17338 -0.00000 0.00000 8 3PY 0.00000 -0.00000 0.00000 0.17338 0.00000 9 3PZ -0.00000 -0.43754 -0.00000 -0.00000 2.05835 10 4S 0.00000 6.71595 0.00000 0.00000 0.83865 11 4PX 1.26452 -0.00000 -0.22720 0.00000 -0.00000 12 4PY 0.00000 0.00000 -0.00000 -0.22720 0.00000 13 4PZ -0.00000 1.20145 0.00000 0.00000 0.56266 14 5S 0.00000 -8.12248 -0.00000 -0.00001 -5.59400 15 5PX -0.80662 0.00000 0.09385 -0.00000 0.00000 16 5PY -0.00000 0.00000 0.00000 0.09385 -0.00000 17 5PZ 0.00000 -1.85304 -0.00000 -0.00000 -1.28984 18 6D 0 0.00000 0.26602 0.00000 0.00000 0.01075 19 6D+1 0.10414 -0.00000 0.02959 -0.00000 -0.00000 20 6D-1 0.00000 -0.00000 0.00000 0.02959 0.00000 21 6D+2 -0.00000 -0.00000 0.00000 0.03565 0.00000 22 6D-2 -0.07926 0.00000 0.03565 -0.00000 0.00000 23 7D 0 -0.00000 -0.26832 -0.00000 -0.00000 0.44261 24 7D+1 -0.84439 0.00000 -0.33893 0.00000 0.00000 25 7D-1 -0.00000 0.00000 -0.00000 -0.33893 -0.00000 26 7D+2 -0.00000 -0.00000 0.00000 0.23214 -0.00000 27 7D-2 -0.48367 0.00000 0.23214 -0.00000 -0.00000 28 2 C 1S -0.00000 0.01037 0.00000 0.00000 0.04012 29 2S -0.00000 0.00027 -0.00000 0.00000 0.07261 30 2PX -0.15496 0.00000 -1.26502 0.00000 0.00000 31 2PY -0.00000 0.00000 -0.00000 -1.26502 -0.00000 32 2PZ 0.00000 0.34716 0.00000 -0.00000 0.90885 33 3S 0.00000 0.66791 0.00000 -0.00000 -0.07963 34 3PX 0.15209 -0.00000 1.89072 -0.00000 -0.00000 35 3PY 0.00000 -0.00000 0.00000 1.89072 0.00000 36 3PZ -0.00000 -0.45543 -0.00000 -0.00000 -1.48101 37 4S 0.00000 -2.57903 -0.00000 -0.00000 -5.32429 38 4PX -0.40637 0.00000 -0.42103 0.00000 0.00000 39 4PY -0.00000 0.00000 -0.00000 -0.42103 0.00000 40 4PZ 0.00000 3.66359 0.00000 -0.00000 0.16745 41 5S -0.00000 8.34786 0.00000 0.00000 5.63905 42 5PX 0.43843 -0.00000 -0.01475 0.00000 -0.00000 43 5PY 0.00000 -0.00000 -0.00000 -0.01475 -0.00000 44 5PZ 0.00000 -1.99181 -0.00000 -0.00000 -2.47794 45 6D 0 0.00000 0.21197 0.00000 -0.00000 0.27369 46 6D+1 -0.15432 0.00000 0.02055 -0.00000 0.00000 47 6D-1 -0.00000 0.00000 0.00000 0.02055 -0.00000 48 6D+2 -0.00000 -0.00000 0.00000 0.04572 0.00000 49 6D-2 -0.06430 0.00000 0.04572 -0.00000 0.00000 50 7D 0 -0.00000 -1.00615 -0.00000 -0.00000 -1.99910 51 7D+1 -0.14262 -0.00000 0.39645 -0.00000 0.00000 52 7D-1 -0.00000 0.00000 0.00000 0.39645 0.00000 53 7D+2 0.00000 0.00000 -0.00000 -0.04068 -0.00000 54 7D-2 0.00210 -0.00000 -0.04068 0.00000 -0.00000 55 3 N 1S -0.00000 -0.01433 -0.00000 0.00000 -0.02027 56 2S -0.00000 -0.03830 -0.00000 0.00000 -0.05685 57 2PX 0.02703 0.00000 -0.09548 0.00000 -0.00000 58 2PY 0.00000 0.00000 -0.00000 -0.09548 -0.00000 59 2PZ 0.00000 0.04039 0.00000 -0.00000 0.03347 60 3S 0.00000 0.74178 0.00000 -0.00000 1.00061 61 3PX -0.01530 0.00000 -0.04404 0.00000 0.00000 62 3PY -0.00000 -0.00000 -0.00000 -0.04404 -0.00000 63 3PZ -0.00000 -0.23192 -0.00000 -0.00000 -0.61053 64 4S -0.00000 -1.43136 -0.00000 0.00000 2.83799 65 4PX 0.27067 -0.00000 -0.58174 0.00000 -0.00000 66 4PY 0.00000 -0.00000 -0.00000 -0.58174 -0.00000 67 4PZ 0.00000 0.57744 0.00000 -0.00000 -1.19921 68 5S -0.00000 -2.05894 -0.00000 0.00000 0.55085 69 5PX -0.15144 0.00000 0.27314 -0.00000 0.00000 70 5PY -0.00000 0.00000 0.00000 0.27314 0.00000 71 5PZ -0.00000 0.71358 0.00000 0.00000 0.36800 72 6D 0 0.00000 0.04781 0.00000 -0.00000 0.12951 73 6D+1 0.00807 -0.00000 0.01990 -0.00000 -0.00000 74 6D-1 0.00000 -0.00000 0.00000 0.01990 0.00000 75 6D+2 0.00000 0.00000 0.00000 0.00129 0.00000 76 6D-2 0.00556 -0.00000 0.00129 -0.00000 -0.00000 77 7D 0 -0.00000 -0.25818 -0.00000 0.00000 -0.06484 78 7D+1 -0.15716 -0.00000 0.53159 -0.00000 0.00000 79 7D-1 -0.00000 -0.00000 0.00000 0.53159 0.00000 80 7D+2 0.00000 0.00000 0.00000 0.00652 -0.00000 81 7D-2 0.02536 -0.00000 0.00652 -0.00000 -0.00000 82 4 H 1S 0.00000 0.66929 -0.00000 -0.21346 -0.05404 83 2S -0.00000 -2.45214 0.00000 0.40859 0.90208 84 3S 0.00000 0.70508 -0.00000 -0.10432 -0.12828 85 4PX -0.38081 0.00000 -0.17195 0.00000 0.00000 86 4PY 0.00000 0.76816 -0.00000 -0.01074 -0.49727 87 4PZ -0.00000 -0.08483 0.00000 0.29475 0.14216 88 5 H 1S 0.88942 0.66929 -0.18486 0.10673 -0.05404 89 2S -3.11665 -2.45214 0.35385 -0.20430 0.90208 90 3S 1.12439 0.70508 -0.09035 0.05216 -0.12828 91 4PX 0.70318 0.66525 -0.05104 -0.06980 -0.43065 92 4PY -0.62585 -0.38408 -0.06980 -0.13165 0.24864 93 4PZ -0.23910 -0.08483 0.25526 -0.14738 0.14216 94 6 H 1S -0.88943 0.66929 0.18486 0.10673 -0.05404 95 2S 3.11665 -2.45214 -0.35385 -0.20430 0.90208 96 3S -1.12440 0.70508 0.09035 0.05216 -0.12828 97 4PX 0.70319 -0.66525 -0.05104 0.06980 0.43065 98 4PY 0.62585 -0.38408 0.06980 -0.13165 0.24864 99 4PZ 0.23910 -0.08483 -0.25526 -0.14738 0.14216 76 77 78 79 80 V V V V V Eigenvalues -- 3.17096 3.17096 3.23177 3.23177 3.28261 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 -1.01891 -0.02425 -0.00000 -0.46458 4 2PY -1.01891 -0.00000 0.00000 -0.02425 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 1.89544 -0.13996 -0.00000 0.94261 8 3PY 1.89544 0.00000 0.00000 -0.13996 -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 0.44517 -0.53794 -0.00000 0.23342 12 4PY 0.44517 0.00000 0.00000 -0.53794 -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 0.08499 0.05985 0.00000 -0.11549 16 5PY 0.08499 0.00000 -0.00000 0.05985 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 0.47252 0.57938 0.00000 -0.07542 20 6D-1 0.47252 0.00000 -0.00000 0.57938 0.00000 21 6D+2 0.31347 0.00000 0.00000 -0.53697 -0.00000 22 6D-2 -0.00000 0.31347 -0.53697 -0.00000 0.37058 23 7D 0 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 24 7D+1 0.00000 -0.18026 -0.20225 -0.00000 -0.15817 25 7D-1 -0.18026 -0.00000 0.00000 -0.20225 0.00000 26 7D+2 -0.74668 -0.00000 -0.00000 0.50510 0.00000 27 7D-2 0.00000 -0.74668 0.50511 0.00000 -0.77520 28 2 C 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 0.23992 0.01631 0.00000 0.04838 31 2PY 0.23992 0.00000 -0.00000 0.01631 -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 -0.20229 0.06842 0.00000 -0.04421 35 3PY -0.20229 -0.00000 -0.00000 0.06842 0.00000 36 3PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 37 4S 0.00001 0.00000 -0.00000 -0.00000 0.00000 38 4PX -0.00000 0.29856 0.38497 0.00000 -0.00622 39 4PY 0.29856 0.00000 -0.00000 0.38497 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 -0.31443 -0.09335 -0.00000 0.00909 43 5PY -0.31443 -0.00000 0.00000 -0.09335 -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 -0.14626 -0.61399 -0.00000 0.33936 47 6D-1 -0.14626 -0.00000 0.00000 -0.61399 -0.00000 48 6D+2 0.39141 0.00000 0.00000 -0.47926 0.00000 49 6D-2 -0.00000 0.39141 -0.47926 -0.00000 -0.94154 50 7D 0 0.00000 0.00000 -0.00000 0.00000 0.00000 51 7D+1 -0.00000 0.98101 0.56181 0.00000 -0.05499 52 7D-1 0.98101 0.00000 -0.00000 0.56181 0.00000 53 7D+2 -0.05422 -0.00000 -0.00000 0.17631 -0.00000 54 7D-2 0.00000 -0.05422 0.17631 0.00000 0.62644 55 3 N 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 -0.15084 0.12233 0.00000 -0.14073 58 2PY -0.15084 -0.00000 -0.00000 0.12233 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 0.06207 -0.12981 -0.00000 0.12822 62 3PY 0.06207 0.00000 0.00000 -0.12981 -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 -0.77729 -0.38925 -0.00000 -0.08306 66 4PY -0.77729 -0.00000 0.00000 -0.38925 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 0.31062 0.08470 0.00000 0.03145 70 5PY 0.31062 0.00000 -0.00000 0.08470 -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 0.05174 0.13639 0.00000 -0.06172 74 6D-1 0.05174 0.00000 -0.00000 0.13639 0.00000 75 6D+2 0.00084 0.00000 0.00000 -0.01467 0.00000 76 6D-2 -0.00000 0.00084 -0.01467 -0.00000 -0.05875 77 7D 0 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 78 7D+1 -0.00000 0.32487 0.01769 0.00000 0.12600 79 7D-1 0.32487 0.00000 -0.00000 0.01769 -0.00000 80 7D+2 -0.03463 -0.00000 -0.00000 0.00164 0.00000 81 7D-2 0.00000 -0.03463 0.00164 0.00000 -0.08915 82 4 H 1S -0.24538 -0.00000 0.00000 -0.23726 0.00000 83 2S -1.04870 -0.00000 -0.00000 0.86269 0.00000 84 3S 0.10191 0.00000 0.00000 -0.07607 -0.00000 85 4PX 0.00000 -0.09000 0.00312 0.00000 0.03771 86 4PY 0.16235 0.00000 0.00000 -0.14652 -0.00000 87 4PZ -0.25171 -0.00000 -0.00000 0.18819 0.00000 88 5 H 1S 0.12269 -0.21250 -0.20548 0.11863 -0.09059 89 2S 0.52435 -0.90820 0.74711 -0.43135 -0.78714 90 3S -0.05096 0.08826 -0.06588 0.03803 0.27579 91 4PX -0.10927 0.09926 -0.10911 0.06480 0.13328 92 4PY -0.02691 -0.10927 0.06480 -0.03429 -0.05518 93 4PZ 0.12585 -0.21798 0.16298 -0.09410 -0.11764 94 6 H 1S 0.12269 0.21250 0.20548 0.11863 0.09059 95 2S 0.52435 0.90820 -0.74711 -0.43135 0.78714 96 3S -0.05096 -0.08826 0.06588 0.03803 -0.27579 97 4PX 0.10927 0.09926 -0.10911 -0.06480 0.13328 98 4PY -0.02691 0.10927 -0.06480 -0.03429 0.05518 99 4PZ 0.12585 0.21798 -0.16298 -0.09410 0.11764 81 82 83 84 85 V V V V V Eigenvalues -- 3.28261 3.39886 3.45466 3.45466 3.74970 1 1 C 1S -0.00000 -0.01559 0.00000 0.00000 -0.01682 2 2S -0.00000 -0.02984 0.00000 0.00000 -0.04506 3 2PX -0.00000 0.00000 0.00000 -0.08104 0.00000 4 2PY -0.46458 0.00000 -0.08104 -0.00000 -0.00000 5 2PZ -0.00000 -0.62482 -0.00000 0.00000 -0.52004 6 3S -0.00000 -0.46905 -0.00000 0.00000 0.29872 7 3PX 0.00000 -0.00000 -0.00000 0.21129 -0.00000 8 3PY 0.94261 -0.00000 0.21129 0.00000 0.00000 9 3PZ 0.00000 0.53927 0.00000 -0.00000 1.78773 10 4S 0.00000 7.82429 -0.00000 -0.00000 5.05247 11 4PX 0.00000 -0.00000 -0.00000 1.12776 -0.00000 12 4PY 0.23342 0.00000 1.12776 0.00000 0.00000 13 4PZ 0.00000 3.74639 -0.00000 -0.00000 2.31325 14 5S -0.00000 -6.53340 -0.00000 -0.00000 3.40395 15 5PX -0.00000 0.00000 -0.00000 0.03206 -0.00000 16 5PY -0.11549 0.00000 0.03206 0.00000 0.00000 17 5PZ -0.00000 -1.73871 -0.00000 -0.00000 0.50523 18 6D 0 -0.00000 -0.87531 0.00000 0.00000 -0.10759 19 6D+1 -0.00000 -0.00000 0.00000 -0.59902 0.00000 20 6D-1 -0.07542 -0.00000 -0.59902 -0.00000 -0.00000 21 6D+2 0.37058 -0.00000 0.48677 0.00000 -0.00000 22 6D-2 0.00000 -0.00000 -0.00000 0.48677 0.00000 23 7D 0 0.00000 1.36325 -0.00000 -0.00000 1.01680 24 7D+1 -0.00000 0.00000 -0.00000 0.81066 -0.00000 25 7D-1 -0.15817 0.00000 0.81066 0.00000 0.00000 26 7D+2 -0.77520 0.00000 -0.53462 -0.00000 -0.00000 27 7D-2 -0.00000 0.00000 0.00000 -0.53462 -0.00000 28 2 C 1S 0.00000 0.01218 0.00000 -0.00000 -0.01302 29 2S 0.00000 0.04774 0.00000 -0.00000 -0.02902 30 2PX 0.00000 -0.00000 -0.00000 0.00104 -0.00000 31 2PY 0.04838 0.00000 0.00104 0.00000 -0.00000 32 2PZ 0.00000 -0.12053 0.00000 0.00000 -0.93547 33 3S -0.00000 -0.91269 -0.00000 0.00000 1.26496 34 3PX -0.00000 0.00000 0.00000 -0.08218 0.00000 35 3PY -0.04421 -0.00000 -0.08218 -0.00000 0.00000 36 3PZ 0.00000 0.68357 -0.00000 -0.00000 3.11049 37 4S -0.00000 -1.38468 -0.00000 0.00000 -2.79122 38 4PX -0.00000 0.00000 0.00000 -0.61597 0.00000 39 4PY -0.00622 0.00000 -0.61597 -0.00000 -0.00000 40 4PZ 0.00000 6.79268 -0.00000 -0.00000 2.98175 41 5S 0.00000 7.06693 0.00000 0.00000 -2.64309 42 5PX 0.00000 -0.00000 0.00000 -0.15278 0.00000 43 5PY 0.00909 -0.00000 -0.15278 -0.00000 -0.00000 44 5PZ -0.00000 -1.48131 -0.00000 -0.00000 1.90749 45 6D 0 -0.00000 -0.59615 -0.00000 0.00000 0.81662 46 6D+1 0.00000 -0.00000 0.00000 -0.88757 0.00000 47 6D-1 0.33936 -0.00000 -0.88757 -0.00000 -0.00000 48 6D+2 -0.94154 0.00000 -0.07777 -0.00000 -0.00000 49 6D-2 -0.00000 0.00000 0.00000 -0.07777 -0.00000 50 7D 0 -0.00000 0.77624 -0.00000 -0.00000 -1.42433 51 7D+1 -0.00000 0.00000 -0.00000 1.15905 -0.00000 52 7D-1 -0.05499 0.00000 1.15905 0.00000 0.00000 53 7D+2 0.62644 -0.00000 0.12742 0.00000 0.00000 54 7D-2 0.00000 -0.00000 -0.00000 0.12742 0.00000 55 3 N 1S -0.00000 -0.01665 -0.00000 0.00000 0.01908 56 2S -0.00000 -0.02971 -0.00000 0.00000 0.04451 57 2PX -0.00000 0.00000 -0.00000 0.03318 0.00000 58 2PY -0.14073 0.00000 0.03318 0.00000 -0.00000 59 2PZ -0.00000 -0.02593 -0.00000 0.00000 0.38993 60 3S 0.00000 0.04351 0.00000 -0.00000 0.20047 61 3PX 0.00000 -0.00000 0.00000 -0.14316 -0.00000 62 3PY 0.12822 -0.00000 -0.14316 -0.00000 0.00000 63 3PZ -0.00000 -0.01845 -0.00000 -0.00000 0.34063 64 4S -0.00000 -4.52000 0.00000 0.00000 -2.59484 65 4PX -0.00000 -0.00000 0.00000 -0.27055 0.00000 66 4PY -0.08306 -0.00000 -0.27055 -0.00000 -0.00000 67 4PZ -0.00000 1.02542 -0.00000 -0.00000 1.86591 68 5S -0.00000 -2.48167 -0.00000 0.00000 -1.15614 69 5PX 0.00000 0.00000 -0.00000 0.27183 -0.00000 70 5PY 0.03145 0.00000 0.27183 0.00000 0.00000 71 5PZ 0.00000 0.80067 0.00000 0.00000 -0.53922 72 6D 0 -0.00000 -0.08647 -0.00000 0.00000 0.17546 73 6D+1 -0.00000 0.00000 -0.00000 0.16305 -0.00000 74 6D-1 -0.06172 0.00000 0.16305 0.00000 0.00000 75 6D+2 -0.05875 0.00000 -0.01776 -0.00000 -0.00000 76 6D-2 -0.00000 0.00000 0.00000 -0.01776 -0.00000 77 7D 0 0.00000 0.36738 0.00000 -0.00000 -0.91797 78 7D+1 0.00000 -0.00000 0.00000 -0.09813 -0.00000 79 7D-1 0.12600 -0.00000 -0.09813 -0.00000 -0.00000 80 7D+2 -0.08915 0.00000 -0.03271 -0.00000 -0.00000 81 7D-2 -0.00000 0.00000 0.00000 -0.03271 -0.00000 82 4 H 1S -0.10460 0.33449 -0.02685 -0.00000 0.11160 83 2S -0.90891 -0.96329 -0.32066 -0.00000 -0.06354 84 3S 0.31845 0.61225 -0.25743 -0.00000 -0.11986 85 4PX 0.00000 0.00000 -0.00000 0.04489 0.00000 86 4PY 0.16514 0.30173 -0.08070 -0.00000 -0.05364 87 4PZ -0.13584 -0.19168 -0.12466 -0.00000 -0.06012 88 5 H 1S 0.05230 0.33449 0.01342 -0.02325 0.11160 89 2S 0.45445 -0.96329 0.16033 -0.27770 -0.06354 90 3S -0.15923 0.61225 0.12872 -0.22294 -0.11986 91 4PX -0.05518 0.26131 0.05439 -0.04930 -0.04645 92 4PY 0.06957 -0.15087 0.01349 0.05439 0.02682 93 4PZ 0.06792 -0.19168 0.06233 -0.10796 -0.06012 94 6 H 1S 0.05230 0.33449 0.01342 0.02325 0.11160 95 2S 0.45445 -0.96329 0.16033 0.27770 -0.06354 96 3S -0.15923 0.61225 0.12871 0.22294 -0.11986 97 4PX 0.05518 -0.26131 -0.05439 -0.04930 0.04645 98 4PY 0.06957 -0.15087 0.01349 -0.05439 0.02682 99 4PZ 0.06792 -0.19168 0.06233 0.10796 -0.06012 86 87 88 89 90 V V V V V Eigenvalues -- 4.03233 4.03233 4.12697 4.23617 4.23617 1 1 C 1S 0.00000 -0.00000 -0.00427 0.00000 0.00000 2 2S 0.00000 -0.00000 -0.02408 -0.00000 0.00000 3 2PX 0.00000 -0.20867 -0.00000 0.00000 -0.76619 4 2PY -0.20867 -0.00000 0.00000 -0.76619 -0.00000 5 2PZ -0.00000 0.00000 0.66128 0.00000 0.00000 6 3S -0.00000 0.00000 0.23978 0.00000 -0.00000 7 3PX -0.00000 0.93427 0.00000 -0.00001 2.62763 8 3PY 0.93427 0.00000 -0.00000 2.62763 0.00001 9 3PZ 0.00000 -0.00000 -1.89853 -0.00000 -0.00000 10 4S 0.00000 -0.00000 -1.21002 -0.00000 -0.00000 11 4PX 0.00000 -0.40778 0.00000 -0.00000 0.90204 12 4PY -0.40778 -0.00000 -0.00000 0.90204 0.00000 13 4PZ 0.00000 -0.00000 -0.47213 -0.00000 -0.00000 14 5S -0.00000 0.00000 -4.02746 -0.00000 0.00000 15 5PX -0.00000 0.17385 0.00000 0.00000 -0.28790 16 5PY 0.17385 0.00000 0.00000 -0.28790 -0.00000 17 5PZ -0.00000 0.00000 -0.90697 -0.00000 0.00000 18 6D 0 0.00000 -0.00000 -0.75730 -0.00000 -0.00000 19 6D+1 0.00000 -0.34556 -0.00000 0.00000 -0.65856 20 6D-1 -0.34556 -0.00000 0.00000 -0.65856 -0.00000 21 6D+2 -0.54215 -0.00000 0.00000 -0.69434 -0.00000 22 6D-2 0.00000 -0.54215 -0.00000 0.00000 -0.69434 23 7D 0 -0.00000 -0.00000 -0.27197 -0.00000 -0.00000 24 7D+1 0.00000 -0.46397 0.00000 -0.00000 0.28123 25 7D-1 -0.46397 -0.00000 -0.00000 0.28123 0.00000 26 7D+2 0.02821 0.00000 0.00000 -0.64399 -0.00000 27 7D-2 -0.00000 0.02821 -0.00000 0.00000 -0.64399 28 2 C 1S 0.00000 -0.00000 -0.04412 -0.00000 -0.00000 29 2S 0.00000 -0.00000 -0.06992 -0.00000 -0.00000 30 2PX -0.00000 0.11136 -0.00000 -0.00000 0.02394 31 2PY 0.11136 0.00000 0.00000 0.02394 0.00000 32 2PZ -0.00000 -0.00000 0.42320 0.00000 -0.00000 33 3S -0.00000 0.00000 0.64106 0.00000 0.00000 34 3PX 0.00000 -0.37467 0.00000 -0.00000 0.05566 35 3PY -0.37467 -0.00000 -0.00000 0.05566 0.00000 36 3PZ 0.00000 0.00000 -0.73019 -0.00000 0.00000 37 4S 0.00000 0.00000 2.50393 0.00000 0.00000 38 4PX -0.00000 0.43148 -0.00000 0.00000 -0.37197 39 4PY 0.43148 0.00000 0.00000 -0.37197 -0.00000 40 4PZ 0.00000 -0.00000 -0.35160 -0.00000 -0.00000 41 5S 0.00000 -0.00000 4.06412 0.00000 -0.00000 42 5PX 0.00000 -0.43272 0.00000 -0.00000 0.23647 43 5PY -0.43272 -0.00000 -0.00000 0.23647 0.00000 44 5PZ -0.00000 0.00000 -1.40645 -0.00000 0.00000 45 6D 0 -0.00000 0.00000 0.52731 0.00000 0.00000 46 6D+1 0.00000 -0.09731 0.00000 -0.00000 0.11607 47 6D-1 -0.09731 -0.00000 -0.00000 0.11607 0.00000 48 6D+2 0.02138 0.00000 -0.00000 0.02365 0.00000 49 6D-2 -0.00000 0.02138 0.00000 -0.00000 0.02365 50 7D 0 0.00000 0.00000 0.68964 0.00000 0.00000 51 7D+1 0.00000 -0.61829 0.00000 -0.00000 0.94633 52 7D-1 -0.61829 -0.00000 -0.00000 0.94633 0.00000 53 7D+2 -0.02241 -0.00000 -0.00000 0.07212 0.00000 54 7D-2 0.00000 -0.02241 0.00000 -0.00000 0.07212 55 3 N 1S -0.00000 0.00000 0.02326 0.00000 0.00000 56 2S -0.00000 0.00000 0.04041 0.00000 0.00000 57 2PX 0.00000 -1.11671 0.00000 -0.00000 0.65036 58 2PY -1.11671 -0.00000 -0.00000 0.65036 0.00000 59 2PZ 0.00000 -0.00000 -0.50939 -0.00000 0.00000 60 3S 0.00000 -0.00000 -0.31628 -0.00000 -0.00000 61 3PX -0.00000 1.54193 -0.00000 0.00000 -1.00522 62 3PY 1.54193 0.00000 0.00000 -1.00522 -0.00000 63 3PZ -0.00000 0.00000 0.92999 0.00000 0.00000 64 4S -0.00000 -0.00000 -0.68519 -0.00000 -0.00000 65 4PX 0.00000 -0.59155 0.00000 -0.00000 0.08917 66 4PY -0.59155 -0.00000 -0.00000 0.08917 0.00000 67 4PZ 0.00000 0.00000 -0.02315 0.00000 0.00000 68 5S -0.00000 0.00000 -0.68979 -0.00000 0.00000 69 5PX -0.00000 0.42425 -0.00000 0.00000 -0.13926 70 5PY 0.42425 0.00000 0.00000 -0.13926 -0.00000 71 5PZ 0.00000 -0.00000 0.72910 0.00000 -0.00000 72 6D 0 -0.00000 0.00000 0.41196 0.00000 0.00000 73 6D+1 0.00000 -0.01240 0.00000 -0.00000 0.01344 74 6D-1 -0.01240 -0.00000 0.00000 0.01344 0.00000 75 6D+2 0.00839 0.00000 0.00000 -0.03112 -0.00000 76 6D-2 -0.00000 0.00839 -0.00000 0.00000 -0.03112 77 7D 0 0.00000 -0.00000 -0.50741 -0.00000 -0.00000 78 7D+1 0.00000 -0.30347 0.00000 -0.00000 0.35022 79 7D-1 -0.30347 -0.00000 -0.00000 0.35022 0.00000 80 7D+2 0.00325 0.00000 0.00000 -0.01320 -0.00000 81 7D-2 -0.00000 0.00325 0.00000 0.00000 -0.01320 82 4 H 1S -0.15307 -0.00000 -0.07899 -0.28943 -0.00000 83 2S -0.64717 -0.00000 -0.43819 -1.91248 -0.00000 84 3S 0.22298 0.00000 0.24571 0.32463 0.00000 85 4PX 0.00000 -0.10660 -0.00000 0.00000 -0.09700 86 4PY 0.60641 0.00000 0.36150 1.02223 0.00000 87 4PZ -0.13404 -0.00000 -0.03179 -0.61481 -0.00000 88 5 H 1S 0.07653 -0.13256 -0.07899 0.14471 -0.25065 89 2S 0.32359 -0.56047 -0.43820 0.95624 -1.65625 90 3S -0.11149 0.19311 0.24571 -0.16232 0.28114 91 4PX -0.30875 0.42816 0.31307 -0.48464 0.74242 92 4PY 0.07165 -0.30875 -0.18075 0.18281 -0.48464 93 4PZ 0.06702 -0.11608 -0.03179 0.30741 -0.53244 94 6 H 1S 0.07653 0.13256 -0.07899 0.14471 0.25065 95 2S 0.32359 0.56047 -0.43820 0.95623 1.65626 96 3S -0.11149 -0.19311 0.24571 -0.16232 -0.28114 97 4PX 0.30875 0.42816 -0.31307 0.48464 0.74242 98 4PY 0.07165 0.30875 -0.18075 0.18281 0.48464 99 4PZ 0.06702 0.11608 -0.03179 0.30741 0.53245 91 92 93 94 95 V V V V V Eigenvalues -- 4.67459 4.81080 4.81080 5.12782 5.12782 1 1 C 1S 0.00874 0.00000 -0.00000 0.00000 0.00000 2 2S 0.00402 0.00000 -0.00000 -0.00000 0.00000 3 2PX 0.00000 -0.05889 0.00000 0.00000 0.09648 4 2PY -0.00000 -0.00000 -0.05889 0.09648 -0.00000 5 2PZ 0.53802 -0.00000 -0.00000 -0.00000 0.00000 6 3S 0.32583 -0.00000 -0.00000 0.00000 -0.00000 7 3PX -0.00000 0.19835 -0.00000 -0.00000 -0.27838 8 3PY 0.00000 0.00000 0.19835 -0.27838 0.00000 9 3PZ -1.60638 0.00000 0.00000 0.00000 -0.00000 10 4S -4.17801 0.00000 0.00000 -0.00000 0.00000 11 4PX -0.00000 0.18613 -0.00000 -0.00000 -0.07233 12 4PY -0.00000 0.00000 0.18613 -0.07233 0.00000 13 4PZ -1.86447 0.00000 0.00000 -0.00000 0.00000 14 5S 1.00934 0.00000 0.00000 0.00000 0.00000 15 5PX 0.00000 -0.04649 0.00000 -0.00000 -0.14687 16 5PY -0.00000 -0.00000 -0.04649 -0.14687 0.00000 17 5PZ 0.41648 0.00000 -0.00000 0.00000 0.00000 18 6D 0 -0.39176 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 -0.02608 0.00000 -0.00000 -0.02228 20 6D-1 -0.00000 -0.00000 -0.02608 -0.02228 0.00000 21 6D+2 -0.00000 0.00000 0.01867 0.00655 -0.00000 22 6D-2 0.00000 0.01867 -0.00000 0.00000 0.00655 23 7D 0 -0.64586 0.00000 0.00000 -0.00000 -0.00000 24 7D+1 0.00000 -0.01345 0.00000 -0.00000 -0.29278 25 7D-1 -0.00000 -0.00000 -0.01345 -0.29278 0.00000 26 7D+2 0.00000 -0.00000 -0.24084 0.00356 -0.00000 27 7D-2 0.00000 -0.24084 0.00000 0.00000 0.00356 28 2 C 1S 0.03143 -0.00000 -0.00000 0.00000 -0.00000 29 2S 0.10382 -0.00000 -0.00000 0.00000 -0.00000 30 2PX -0.00000 0.00325 -0.00000 0.00000 0.03422 31 2PY -0.00000 0.00000 0.00325 0.03422 -0.00000 32 2PZ 0.45571 -0.00000 -0.00000 0.00000 -0.00000 33 3S -2.12105 0.00000 0.00000 -0.00000 0.00000 34 3PX -0.00000 0.00095 -0.00000 -0.00000 -0.36484 35 3PY 0.00000 0.00000 0.00095 -0.36484 0.00000 36 3PZ -3.73379 0.00000 0.00000 -0.00000 0.00000 37 4S -3.35631 0.00000 0.00000 -0.00000 0.00000 38 4PX 0.00000 -0.05838 0.00000 -0.00000 -0.44515 39 4PY -0.00000 -0.00000 -0.05838 -0.44515 0.00000 40 4PZ -5.67296 0.00000 0.00000 -0.00000 0.00000 41 5S -1.80454 -0.00000 0.00000 -0.00000 -0.00000 42 5PX -0.00000 0.02226 -0.00000 0.00000 0.30828 43 5PY 0.00000 0.00000 0.02226 0.30828 -0.00000 44 5PZ -0.04410 0.00000 0.00000 0.00000 0.00000 45 6D 0 -0.06933 0.00000 0.00000 -0.00000 0.00000 46 6D+1 -0.00000 -0.00120 0.00000 0.00000 0.32105 47 6D-1 -0.00000 -0.00000 -0.00120 0.32105 -0.00000 48 6D+2 -0.00000 -0.00000 -0.08121 -0.00293 0.00000 49 6D-2 -0.00000 -0.08121 0.00000 -0.00000 -0.00293 50 7D 0 -0.31293 0.00000 0.00000 -0.00000 0.00000 51 7D+1 -0.00000 0.07033 -0.00000 -0.00000 -1.10260 52 7D-1 -0.00000 0.00000 0.07033 -1.10260 0.00000 53 7D+2 0.00000 0.00000 0.21614 0.00252 -0.00000 54 7D-2 -0.00000 0.21614 -0.00000 0.00000 0.00252 55 3 N 1S -0.01830 0.00000 0.00000 -0.00000 0.00000 56 2S -0.03405 0.00000 0.00000 -0.00000 0.00000 57 2PX -0.00000 0.02250 -0.00000 -0.00000 -0.06315 58 2PY -0.00000 0.00000 0.02250 -0.06315 0.00000 59 2PZ 1.19744 -0.00000 -0.00000 0.00000 -0.00000 60 3S -0.16610 0.00000 -0.00000 0.00000 -0.00000 61 3PX 0.00000 -0.04330 0.00000 0.00000 0.18708 62 3PY 0.00000 -0.00000 -0.04330 0.18708 -0.00000 63 3PZ -2.64651 0.00000 0.00000 -0.00000 0.00000 64 4S 8.49531 -0.00000 -0.00000 0.00000 -0.00000 65 4PX -0.00000 0.00219 -0.00000 0.00000 0.94943 66 4PY -0.00000 0.00000 0.00219 0.94943 -0.00000 67 4PZ -3.10375 0.00000 0.00000 -0.00000 0.00000 68 5S 2.08718 -0.00000 -0.00000 0.00000 -0.00000 69 5PX 0.00000 -0.00139 0.00000 -0.00000 -0.25928 70 5PY -0.00000 -0.00000 -0.00139 -0.25928 0.00000 71 5PZ -0.51796 -0.00000 0.00000 -0.00000 -0.00000 72 6D 0 -0.16380 0.00000 0.00000 0.00000 -0.00000 73 6D+1 0.00000 0.00354 -0.00000 0.00000 1.16057 74 6D-1 -0.00000 0.00000 0.00354 1.16057 -0.00000 75 6D+2 0.00000 0.00000 1.13232 -0.00140 0.00000 76 6D-2 0.00000 1.13232 -0.00000 -0.00000 -0.00140 77 7D 0 1.42815 -0.00000 -0.00000 0.00000 -0.00000 78 7D+1 -0.00000 0.01653 -0.00000 -0.00000 -1.11298 79 7D-1 0.00000 0.00000 0.01653 -1.11298 0.00000 80 7D+2 -0.00000 -0.00000 -0.60072 0.00081 -0.00000 81 7D-2 -0.00000 -0.60072 0.00000 0.00000 0.00081 82 4 H 1S -0.09656 -0.00000 -0.03639 0.07307 -0.00000 83 2S -0.16129 -0.00000 -0.27317 -0.15388 0.00000 84 3S -0.01706 0.00000 0.04108 0.13787 -0.00000 85 4PX 0.00000 0.04177 -0.00000 -0.00000 -0.01077 86 4PY 0.19588 0.00000 0.06266 0.02876 -0.00000 87 4PZ 0.01743 -0.00000 -0.04940 0.04412 -0.00000 88 5 H 1S -0.09656 -0.03151 0.01819 -0.03654 0.06328 89 2S -0.16129 -0.23657 0.13658 0.07694 -0.13326 90 3S -0.01706 0.03558 -0.02054 -0.06893 0.11940 91 4PX 0.16964 0.05744 -0.00905 -0.01712 0.01887 92 4PY -0.09794 -0.00905 0.04699 -0.00089 -0.01712 93 4PZ 0.01743 -0.04278 0.02470 -0.02206 0.03821 94 6 H 1S -0.09656 0.03151 0.01819 -0.03654 -0.06328 95 2S -0.16129 0.23657 0.13658 0.07694 0.13326 96 3S -0.01706 -0.03558 -0.02054 -0.06893 -0.11940 97 4PX -0.16964 0.05744 0.00905 0.01712 0.01887 98 4PY -0.09794 0.00905 0.04699 -0.00089 0.01712 99 4PZ 0.01743 0.04278 0.02470 -0.02206 -0.03821 96 97 98 99 V V V V Eigenvalues -- 5.65775 23.95597 24.15594 35.80337 1 1 C 1S -0.00582 -1.84546 0.87183 -0.01486 2 2S 0.00573 2.03481 -0.96776 0.02178 3 2PX -0.00000 0.00000 0.00000 -0.00000 4 2PY -0.00000 0.00000 -0.00000 -0.00000 5 2PZ -0.03132 -0.02387 -0.04357 0.02447 6 3S 0.03420 -0.76332 0.47452 -0.06100 7 3PX 0.00000 -0.00000 -0.00000 0.00000 8 3PY 0.00000 -0.00000 -0.00000 0.00000 9 3PZ 0.06370 0.06753 0.19654 -0.16938 10 4S -1.60487 -0.13874 -0.74424 -1.30524 11 4PX 0.00000 0.00000 -0.00000 0.00000 12 4PY 0.00000 -0.00000 -0.00000 0.00000 13 4PZ -0.79870 0.03707 -0.27709 -0.52401 14 5S 0.95804 0.00872 -1.20334 0.62679 15 5PX -0.00000 0.00000 0.00000 -0.00000 16 5PY -0.00000 0.00000 -0.00000 -0.00000 17 5PZ 0.30549 -0.04067 -0.25150 0.18559 18 6D 0 0.21582 0.01027 0.02250 -0.01083 19 6D+1 -0.00000 0.00000 0.00000 -0.00000 20 6D-1 0.00000 -0.00000 0.00000 -0.00000 21 6D+2 -0.00000 -0.00000 0.00000 -0.00000 22 6D-2 -0.00000 0.00000 0.00000 -0.00000 23 7D 0 -0.23647 0.10226 0.05101 -0.05896 24 7D+1 -0.00000 0.00000 0.00000 -0.00000 25 7D-1 -0.00000 0.00000 -0.00000 0.00000 26 7D+2 -0.00000 0.00000 0.00000 -0.00000 27 7D-2 -0.00000 0.00000 0.00000 -0.00000 28 2 C 1S 0.06949 -0.87179 -1.84639 0.07352 29 2S 0.07876 0.96225 2.05031 -0.10568 30 2PX 0.00000 -0.00000 0.00000 0.00000 31 2PY -0.00000 -0.00000 -0.00000 -0.00000 32 2PZ -0.06718 0.05656 0.02583 -0.02372 33 3S -0.42927 -0.64574 -0.94320 -0.01565 34 3PX -0.00000 0.00000 -0.00000 -0.00000 35 3PY 0.00000 -0.00000 0.00000 0.00000 36 3PZ -0.77078 -0.38947 -0.58707 0.22522 37 4S 1.73543 -0.21720 -2.44626 0.57916 38 4PX -0.00000 0.00000 0.00000 -0.00000 39 4PY 0.00000 -0.00000 -0.00000 -0.00000 40 4PZ -0.56692 -0.35488 -1.92833 -1.27463 41 5S -0.37451 0.09545 0.78176 -0.71344 42 5PX 0.00000 -0.00000 -0.00000 0.00000 43 5PY 0.00000 -0.00000 0.00000 0.00000 44 5PZ 0.52947 -0.13077 -0.65627 0.16113 45 6D 0 -0.80936 -0.07375 -0.10676 0.07849 46 6D+1 0.00000 -0.00000 -0.00000 0.00000 47 6D-1 -0.00000 0.00000 0.00000 -0.00000 48 6D+2 -0.00000 0.00000 -0.00000 -0.00000 49 6D-2 -0.00000 0.00000 0.00000 0.00000 50 7D 0 0.11024 0.12926 -0.57763 0.34203 51 7D+1 0.00000 0.00000 -0.00000 -0.00000 52 7D-1 0.00000 -0.00000 -0.00000 0.00000 53 7D+2 0.00000 -0.00000 0.00000 0.00000 54 7D-2 0.00000 -0.00000 -0.00000 0.00000 55 3 N 1S -0.04334 -0.01626 -0.06517 -2.15041 56 2S -0.06652 0.01045 0.03989 2.30272 57 2PX 0.00000 -0.00000 -0.00000 0.00000 58 2PY -0.00000 -0.00000 -0.00000 0.00000 59 2PZ 0.36352 0.04401 0.09046 -0.04752 60 3S 0.48344 -0.09460 0.06849 -0.69203 61 3PX -0.00000 0.00000 0.00000 -0.00000 62 3PY 0.00000 0.00000 0.00000 -0.00000 63 3PZ -1.18267 -0.19927 -0.49285 0.27048 64 4S 0.17834 0.81926 3.19211 0.92793 65 4PX 0.00000 -0.00000 -0.00000 0.00000 66 4PY -0.00000 -0.00000 0.00000 0.00000 67 4PZ 0.65588 -0.46953 -1.32087 -0.29707 68 5S -0.98624 0.06878 1.00654 0.24429 69 5PX -0.00000 0.00000 0.00000 -0.00000 70 5PY 0.00000 0.00000 -0.00000 -0.00000 71 5PZ -0.01049 0.10141 -0.05895 -0.05428 72 6D 0 1.12038 0.02059 0.06221 -0.04376 73 6D+1 0.00000 -0.00000 -0.00000 0.00000 74 6D-1 -0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00000 -0.00000 -0.00000 0.00000 76 6D-2 -0.00000 0.00000 -0.00000 -0.00000 77 7D 0 -0.34557 0.21885 0.31052 -0.00796 78 7D+1 0.00000 0.00000 0.00000 -0.00000 79 7D-1 0.00000 -0.00000 -0.00000 0.00000 80 7D+2 -0.00000 0.00000 0.00000 -0.00000 81 7D-2 -0.00000 -0.00000 0.00000 -0.00000 82 4 H 1S -0.01268 -0.00905 0.00699 -0.00460 83 2S 0.17128 0.28106 -0.03443 0.03834 84 3S -0.02551 -0.13467 0.00419 -0.02013 85 4PX -0.00000 0.00000 -0.00000 0.00000 86 4PY -0.07133 -0.15081 0.03785 0.00306 87 4PZ 0.01604 0.04535 -0.01571 -0.01080 88 5 H 1S -0.01268 -0.00905 0.00699 -0.00460 89 2S 0.17128 0.28106 -0.03443 0.03834 90 3S -0.02551 -0.13467 0.00419 -0.02013 91 4PX -0.06177 -0.13060 0.03278 0.00265 92 4PY 0.03566 0.07540 -0.01893 -0.00153 93 4PZ 0.01604 0.04535 -0.01571 -0.01080 94 6 H 1S -0.01268 -0.00905 0.00699 -0.00460 95 2S 0.17128 0.28106 -0.03443 0.03834 96 3S -0.02551 -0.13467 0.00419 -0.02013 97 4PX 0.06177 0.13060 -0.03278 -0.00265 98 4PY 0.03566 0.07540 -0.01893 -0.00153 99 4PZ 0.01604 0.04535 -0.01571 -0.01080 Density Matrix: 1 2 3 4 5 1 1 C 1S 0.65754 2 2S 0.55798 0.48557 3 2PX -0.00000 -0.00000 0.08939 4 2PY -0.00000 -0.00000 -0.00000 0.08939 5 2PZ 0.00377 0.00542 -0.00000 0.00000 0.07523 6 3S -0.07219 -0.12962 -0.00000 0.00000 -0.01214 7 3PX 0.00000 0.00000 0.12352 -0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12352 -0.00000 9 3PZ 0.00238 0.00353 -0.00000 0.00000 0.10742 10 4S -0.06695 -0.09359 -0.00000 0.00000 -0.03656 11 4PX 0.00000 0.00000 0.07993 -0.00000 -0.00000 12 4PY -0.00000 -0.00000 0.00000 0.07993 0.00000 13 4PZ 0.00206 0.00665 -0.00000 0.00000 0.05884 14 5S -0.05081 -0.06874 0.00000 0.00000 -0.02377 15 5PX -0.00000 -0.00000 0.00740 -0.00000 -0.00000 16 5PY 0.00000 0.00000 0.00000 0.00740 0.00000 17 5PZ -0.00961 -0.01353 0.00000 0.00000 -0.00505 18 6D 0 -0.00009 -0.00022 0.00000 -0.00000 0.00689 19 6D+1 -0.00000 -0.00000 -0.00258 0.00000 -0.00000 20 6D-1 0.00000 0.00000 -0.00000 -0.00258 -0.00000 21 6D+2 0.00000 0.00000 0.00000 -0.00501 -0.00000 22 6D-2 -0.00000 -0.00000 -0.00501 0.00000 -0.00000 23 7D 0 -0.00220 -0.00228 0.00000 0.00000 0.00671 24 7D+1 -0.00000 -0.00000 -0.00223 0.00000 -0.00000 25 7D-1 -0.00000 -0.00000 -0.00000 -0.00223 0.00000 26 7D+2 0.00000 0.00000 -0.00000 -0.00186 0.00000 27 7D-2 -0.00000 -0.00000 -0.00186 0.00000 -0.00000 28 2 C 1S 0.00507 0.00797 -0.00000 -0.00000 -0.02247 29 2S 0.00789 0.01220 -0.00000 -0.00000 -0.03618 30 2PX 0.00000 0.00000 0.00817 -0.00000 -0.00000 31 2PY -0.00000 -0.00000 -0.00000 0.00817 -0.00000 32 2PZ 0.01429 0.02251 -0.00000 -0.00000 -0.06167 33 3S -0.01643 -0.02705 0.00000 0.00000 0.09857 34 3PX 0.00000 0.00000 0.01291 -0.00000 -0.00000 35 3PY -0.00000 -0.00000 -0.00000 0.01291 0.00000 36 3PZ 0.02169 0.03315 0.00000 -0.00000 -0.08627 37 4S -0.02009 -0.02061 0.00000 -0.00000 0.07124 38 4PX -0.00000 -0.00000 -0.00329 -0.00000 -0.00000 39 4PY 0.00000 0.00000 -0.00000 -0.00329 -0.00000 40 4PZ -0.00402 0.00394 -0.00000 -0.00000 -0.04439 41 5S 0.04122 0.05890 -0.00000 -0.00000 0.01820 42 5PX 0.00000 0.00000 -0.00341 0.00000 0.00000 43 5PY -0.00000 -0.00000 0.00000 -0.00341 -0.00000 44 5PZ -0.01410 -0.01844 0.00000 -0.00000 -0.00546 45 6D 0 -0.00080 -0.00149 0.00000 0.00000 0.00237 46 6D+1 0.00000 0.00000 -0.00390 0.00000 0.00000 47 6D-1 0.00000 0.00000 -0.00000 -0.00390 -0.00000 48 6D+2 0.00000 0.00000 -0.00000 -0.00012 -0.00000 49 6D-2 0.00000 -0.00000 -0.00012 0.00000 -0.00000 50 7D 0 -0.00836 -0.00836 0.00000 -0.00000 0.00606 51 7D+1 0.00000 -0.00000 -0.01328 0.00000 -0.00000 52 7D-1 -0.00000 -0.00000 0.00000 -0.01328 0.00000 53 7D+2 -0.00000 -0.00000 0.00000 -0.00148 0.00000 54 7D-2 0.00000 0.00000 -0.00148 0.00000 0.00000 55 3 N 1S -0.00067 -0.00114 -0.00000 0.00000 0.00333 56 2S -0.00119 -0.00184 -0.00000 0.00000 0.00583 57 2PX 0.00000 0.00000 -0.01124 0.00000 -0.00000 58 2PY -0.00000 -0.00000 0.00000 -0.01124 -0.00000 59 2PZ -0.00538 -0.00853 0.00000 0.00000 0.02150 60 3S 0.00532 0.00683 0.00000 -0.00000 -0.02105 61 3PX -0.00000 -0.00000 -0.01511 0.00000 -0.00000 62 3PY -0.00000 -0.00000 -0.00000 -0.01511 -0.00000 63 3PZ -0.00732 -0.01100 0.00000 -0.00000 0.02803 64 4S 0.00788 0.00100 -0.00000 0.00000 0.01247 65 4PX 0.00000 0.00000 -0.00978 0.00000 0.00000 66 4PY -0.00000 -0.00000 0.00000 -0.00978 0.00000 67 4PZ -0.00563 -0.00587 0.00000 -0.00000 0.01015 68 5S 0.00353 -0.00110 0.00000 0.00000 0.00894 69 5PX -0.00000 -0.00000 -0.00467 -0.00000 -0.00000 70 5PY 0.00000 0.00000 -0.00000 -0.00467 0.00000 71 5PZ -0.00116 -0.00015 -0.00000 -0.00000 0.00451 72 6D 0 0.00068 0.00100 0.00000 -0.00000 -0.00231 73 6D+1 -0.00000 -0.00000 0.00035 0.00000 -0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00035 0.00000 75 6D+2 -0.00000 -0.00000 0.00000 -0.00004 0.00000 76 6D-2 -0.00000 -0.00000 -0.00004 -0.00000 0.00000 77 7D 0 -0.00115 -0.00121 -0.00000 0.00000 0.00126 78 7D+1 0.00000 -0.00000 -0.00193 0.00000 -0.00000 79 7D-1 0.00000 -0.00000 0.00000 -0.00193 -0.00000 80 7D+2 0.00000 0.00000 -0.00000 0.00028 -0.00000 81 7D-2 -0.00000 -0.00000 0.00028 -0.00000 -0.00000 82 4 H 1S -0.01892 -0.02948 -0.00000 0.07241 -0.02568 83 2S -0.02746 -0.03989 0.00000 0.10466 -0.03377 84 3S 0.00523 0.00567 -0.00000 0.03654 -0.00862 85 4PX 0.00000 0.00000 0.00523 0.00000 0.00000 86 4PY 0.00582 0.00747 0.00000 -0.00720 0.00391 87 4PZ -0.00180 -0.00230 -0.00000 0.00487 0.00255 88 5 H 1S -0.01892 -0.02948 0.06271 -0.03621 -0.02568 89 2S -0.02746 -0.03989 0.09064 -0.05233 -0.03377 90 3S 0.00523 0.00567 0.03165 -0.01827 -0.00862 91 4PX 0.00504 0.00647 -0.00409 0.00538 0.00338 92 4PY -0.00291 -0.00374 0.00538 0.00212 -0.00195 93 4PZ -0.00180 -0.00230 0.00422 -0.00244 0.00255 94 6 H 1S -0.01892 -0.02948 -0.06271 -0.03621 -0.02568 95 2S -0.02746 -0.03989 -0.09064 -0.05233 -0.03377 96 3S 0.00523 0.00567 -0.03165 -0.01827 -0.00862 97 4PX -0.00504 -0.00647 -0.00409 -0.00538 -0.00338 98 4PY -0.00291 -0.00374 -0.00538 0.00212 -0.00195 99 4PZ -0.00180 -0.00230 -0.00422 -0.00244 0.00255 6 7 8 9 10 6 3S 0.39461 7 3PX -0.00000 0.17087 8 3PY 0.00000 0.00000 0.17087 9 3PZ -0.00761 0.00000 -0.00000 0.15372 10 4S 0.21471 -0.00000 0.00000 -0.04682 0.13454 11 4PX -0.00000 0.11054 0.00000 -0.00000 -0.00000 12 4PY 0.00000 0.00000 0.11054 0.00000 0.00000 13 4PZ -0.02739 -0.00000 0.00000 0.08370 -0.03625 14 5S 0.15191 0.00000 0.00000 -0.03119 0.07409 15 5PX 0.00000 0.00977 0.00000 -0.00000 0.00000 16 5PY -0.00000 0.00000 0.00977 0.00000 -0.00000 17 5PZ 0.03181 0.00000 0.00000 -0.00667 0.01451 18 6D 0 0.00089 0.00000 -0.00000 0.00990 -0.00219 19 6D+1 0.00000 -0.00344 0.00000 0.00000 0.00000 20 6D-1 -0.00000 -0.00000 -0.00344 -0.00000 -0.00000 21 6D+2 -0.00000 0.00000 -0.00689 -0.00000 -0.00000 22 6D-2 0.00000 -0.00689 -0.00000 -0.00000 0.00000 23 7D 0 0.00264 0.00000 0.00000 0.00972 -0.00081 24 7D+1 0.00000 -0.00255 0.00000 -0.00000 0.00000 25 7D-1 0.00000 -0.00000 -0.00255 0.00000 0.00000 26 7D+2 -0.00000 -0.00000 -0.00262 0.00000 -0.00000 27 7D-2 0.00000 -0.00262 0.00000 -0.00000 0.00000 28 2 C 1S -0.02195 0.00000 0.00000 -0.03717 0.00662 29 2S -0.03217 0.00000 0.00000 -0.05609 0.00155 30 2PX -0.00000 0.01503 -0.00000 0.00000 0.00000 31 2PY 0.00000 -0.00000 0.01503 0.00000 0.00000 32 2PZ -0.06214 -0.00000 0.00000 -0.09038 -0.00263 33 3S 0.07372 0.00000 -0.00000 0.14182 0.02150 34 3PX -0.00000 0.02330 0.00000 0.00000 0.00000 35 3PY 0.00000 -0.00000 0.02330 0.00000 0.00000 36 3PZ -0.08815 0.00000 -0.00000 -0.12636 -0.00470 37 4S 0.02116 0.00000 -0.00000 0.10235 -0.00011 38 4PX 0.00000 -0.00089 -0.00000 0.00000 0.00000 39 4PY 0.00000 -0.00000 -0.00089 0.00000 0.00000 40 4PZ -0.04264 -0.00000 -0.00000 -0.06449 0.00626 41 5S -0.14158 -0.00000 -0.00000 0.02340 -0.06362 42 5PX -0.00000 -0.00382 0.00000 0.00000 -0.00000 43 5PY 0.00000 0.00000 -0.00382 -0.00000 0.00000 44 5PZ 0.03858 0.00000 -0.00000 -0.00727 0.01763 45 6D 0 0.00456 0.00000 0.00000 0.00341 0.00225 46 6D+1 -0.00000 -0.00506 -0.00000 0.00000 0.00000 47 6D-1 0.00000 -0.00000 -0.00506 0.00000 0.00000 48 6D+2 -0.00000 -0.00000 -0.00016 -0.00000 -0.00000 49 6D-2 0.00000 -0.00016 0.00000 -0.00000 0.00000 50 7D 0 0.00816 0.00000 -0.00000 0.00874 0.00161 51 7D+1 0.00000 -0.01790 0.00000 -0.00000 0.00000 52 7D-1 0.00000 0.00000 -0.01790 0.00000 0.00000 53 7D+2 0.00000 0.00000 -0.00203 0.00000 0.00000 54 7D-2 -0.00000 -0.00203 -0.00000 0.00000 -0.00000 55 3 N 1S 0.00328 0.00000 -0.00000 0.00919 0.03320 56 2S 0.00471 0.00000 -0.00000 0.01268 0.03192 57 2PX -0.00000 -0.01140 -0.00000 0.00000 0.00000 58 2PY 0.00000 0.00000 -0.01140 0.00000 0.00000 59 2PZ 0.02552 -0.00000 0.00000 0.03138 -0.01307 60 3S -0.01317 -0.00000 0.00000 -0.03388 -0.02350 61 3PX -0.00000 -0.01478 -0.00000 0.00000 0.00000 62 3PY 0.00000 -0.00000 -0.01478 0.00000 0.00000 63 3PZ 0.03116 -0.00000 -0.00000 0.04073 -0.01873 64 4S 0.03461 -0.00000 0.00000 0.01600 -0.03061 65 4PX -0.00000 -0.00885 -0.00000 0.00000 0.00000 66 4PY 0.00000 0.00000 -0.00885 0.00000 0.00000 67 4PZ 0.00843 0.00000 -0.00000 0.01432 -0.01237 68 5S 0.02428 0.00000 0.00000 0.01324 -0.00371 69 5PX 0.00000 -0.00629 -0.00000 -0.00000 0.00000 70 5PY -0.00000 -0.00000 -0.00629 0.00000 -0.00000 71 5PZ -0.00457 -0.00000 -0.00000 0.00637 -0.00347 72 6D 0 -0.00265 0.00000 -0.00000 -0.00341 0.00058 73 6D+1 -0.00000 0.00019 0.00000 -0.00000 -0.00000 74 6D-1 -0.00000 0.00000 0.00019 -0.00000 -0.00000 75 6D+2 0.00000 0.00000 -0.00006 0.00000 0.00000 76 6D-2 -0.00000 -0.00006 -0.00000 0.00000 -0.00000 77 7D 0 0.00134 -0.00000 0.00000 0.00187 0.00076 78 7D+1 0.00000 -0.00331 0.00000 -0.00000 -0.00000 79 7D-1 -0.00000 0.00000 -0.00331 -0.00000 -0.00000 80 7D+2 -0.00000 -0.00000 0.00038 -0.00000 -0.00000 81 7D-2 0.00000 0.00038 -0.00000 -0.00000 0.00000 82 4 H 1S 0.07773 -0.00000 0.09974 -0.03484 0.05185 83 2S 0.09655 0.00000 0.14386 -0.04595 0.06501 84 3S -0.00773 -0.00000 0.04964 -0.01254 -0.00014 85 4PX -0.00000 0.00723 0.00000 0.00000 -0.00000 86 4PY -0.01493 0.00000 -0.00993 0.00521 -0.00960 87 4PZ 0.00458 -0.00000 0.00670 0.00378 0.00143 88 5 H 1S 0.07773 0.08638 -0.04987 -0.03484 0.05185 89 2S 0.09655 0.12459 -0.07193 -0.04595 0.06501 90 3S -0.00773 0.04299 -0.02482 -0.01254 -0.00014 91 4PX -0.01293 -0.00564 0.00743 0.00452 -0.00831 92 4PY 0.00747 0.00743 0.00294 -0.00261 0.00480 93 4PZ 0.00458 0.00580 -0.00335 0.00378 0.00143 94 6 H 1S 0.07773 -0.08638 -0.04987 -0.03484 0.05185 95 2S 0.09655 -0.12459 -0.07193 -0.04595 0.06501 96 3S -0.00773 -0.04299 -0.02482 -0.01254 -0.00014 97 4PX 0.01293 -0.00564 -0.00743 -0.00452 0.00831 98 4PY 0.00747 -0.00743 0.00294 -0.00261 0.00480 99 4PZ 0.00458 -0.00580 -0.00335 0.00378 0.00143 11 12 13 14 15 11 4PX 0.07152 12 4PY 0.00000 0.07152 13 4PZ -0.00000 0.00000 0.04753 14 5S 0.00000 0.00000 -0.03153 0.16059 15 5PX 0.00640 0.00000 -0.00000 0.00000 0.00166 16 5PY 0.00000 0.00640 -0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 -0.00702 0.03888 0.00000 18 6D 0 0.00000 -0.00000 0.00533 -0.00192 -0.00000 19 6D+1 -0.00225 -0.00000 0.00000 -0.00000 -0.00052 20 6D-1 -0.00000 -0.00225 0.00000 -0.00000 -0.00000 21 6D+2 0.00000 -0.00446 -0.00000 -0.00000 0.00000 22 6D-2 -0.00446 -0.00000 0.00000 -0.00000 -0.00048 23 7D 0 -0.00000 0.00000 0.00524 -0.00283 -0.00000 24 7D+1 -0.00174 0.00000 0.00000 -0.00000 -0.00143 25 7D-1 -0.00000 -0.00174 0.00000 -0.00000 -0.00000 26 7D+2 -0.00000 -0.00169 0.00000 -0.00000 -0.00000 27 7D-2 -0.00169 0.00000 -0.00000 -0.00000 -0.00003 28 2 C 1S 0.00000 -0.00000 -0.01434 0.04572 -0.00000 29 2S 0.00000 -0.00000 -0.02574 0.05482 -0.00000 30 2PX 0.00910 -0.00000 0.00000 0.00000 -0.00809 31 2PY -0.00000 0.00910 0.00000 -0.00000 0.00000 32 2PZ 0.00000 -0.00000 -0.04371 -0.03860 -0.00000 33 3S -0.00000 0.00000 0.07872 -0.10646 -0.00000 34 3PX 0.01416 -0.00000 0.00000 0.00000 -0.01170 35 3PY -0.00000 0.01416 0.00000 -0.00000 0.00000 36 3PZ 0.00000 -0.00000 -0.06099 -0.05194 -0.00000 37 4S 0.00000 -0.00000 0.05955 -0.09414 -0.00000 38 4PX -0.00119 -0.00000 0.00000 -0.00000 -0.00884 39 4PY -0.00000 -0.00119 0.00000 -0.00000 -0.00000 40 4PZ -0.00000 -0.00000 -0.02868 -0.05139 -0.00000 41 5S -0.00000 -0.00000 0.02751 -0.16680 -0.00000 42 5PX -0.00262 -0.00000 0.00000 -0.00000 -0.00239 43 5PY -0.00000 -0.00262 0.00000 -0.00000 -0.00000 44 5PZ 0.00000 -0.00000 -0.00802 0.04768 0.00000 45 6D 0 -0.00000 0.00000 0.00177 -0.00266 -0.00000 46 6D+1 -0.00333 -0.00000 0.00000 -0.00000 -0.00109 47 6D-1 -0.00000 -0.00333 0.00000 -0.00000 0.00000 48 6D+2 -0.00000 -0.00011 -0.00000 -0.00000 -0.00000 49 6D-2 -0.00011 -0.00000 -0.00000 -0.00000 -0.00001 50 7D 0 0.00000 -0.00000 0.00407 0.00528 0.00000 51 7D+1 -0.01166 -0.00000 0.00000 -0.00000 -0.00217 52 7D-1 0.00000 -0.01166 0.00000 -0.00000 0.00000 53 7D+2 0.00000 -0.00131 0.00000 -0.00000 0.00000 54 7D-2 -0.00131 -0.00000 0.00000 -0.00000 -0.00017 55 3 N 1S -0.00000 -0.00000 0.01678 -0.04419 -0.00000 56 2S -0.00000 -0.00000 0.01835 -0.06205 -0.00000 57 2PX -0.00807 -0.00000 0.00000 -0.00000 -0.01060 58 2PY -0.00000 -0.00807 0.00000 -0.00000 0.00000 59 2PZ 0.00000 0.00000 0.00973 0.10194 0.00000 60 3S 0.00000 0.00000 -0.02749 0.14898 0.00000 61 3PX -0.01059 -0.00000 0.00000 -0.00000 -0.01551 62 3PY -0.00000 -0.01059 0.00000 -0.00000 0.00000 63 3PZ 0.00000 -0.00000 0.01250 0.13674 0.00000 64 4S -0.00000 0.00000 -0.00916 0.23833 0.00000 65 4PX -0.00651 -0.00000 0.00000 -0.00000 -0.01172 66 4PY -0.00000 -0.00651 0.00000 -0.00000 0.00000 67 4PZ 0.00000 -0.00000 0.00306 0.07779 0.00000 68 5S 0.00000 0.00000 0.00148 0.07255 0.00000 69 5PX -0.00410 -0.00000 -0.00000 -0.00000 -0.00078 70 5PY -0.00000 -0.00410 0.00000 -0.00000 0.00000 71 5PZ -0.00000 -0.00000 0.00395 -0.00636 -0.00000 72 6D 0 -0.00000 -0.00000 -0.00137 -0.00602 -0.00000 73 6D+1 0.00017 0.00000 -0.00000 0.00000 0.00070 74 6D-1 0.00000 0.00017 -0.00000 0.00000 -0.00000 75 6D+2 0.00000 -0.00004 0.00000 0.00000 0.00000 76 6D-2 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 77 7D 0 -0.00000 0.00000 0.00108 -0.00366 -0.00000 78 7D+1 -0.00204 0.00000 -0.00000 -0.00000 0.00134 79 7D-1 0.00000 -0.00204 -0.00000 0.00000 0.00000 80 7D+2 -0.00000 0.00024 -0.00000 -0.00000 0.00000 81 7D-2 0.00024 0.00000 -0.00000 0.00000 0.00003 82 4 H 1S -0.00000 0.06460 -0.02340 0.03574 0.00000 83 2S 0.00000 0.09322 -0.03058 0.04622 0.00000 84 3S -0.00000 0.03227 -0.00612 -0.00436 -0.00000 85 4PX 0.00468 0.00000 -0.00000 0.00000 0.00041 86 4PY 0.00000 -0.00643 0.00370 -0.00686 -0.00000 87 4PZ -0.00000 0.00434 0.00177 0.00125 0.00000 88 5 H 1S 0.05594 -0.03230 -0.02340 0.03574 0.00584 89 2S 0.08073 -0.04661 -0.03058 0.04622 0.00902 90 3S 0.02794 -0.01613 -0.00612 -0.00436 0.00436 91 4PX -0.00365 0.00481 0.00320 -0.00594 -0.00039 92 4PY 0.00481 0.00190 -0.00185 0.00343 0.00046 93 4PZ 0.00376 -0.00217 0.00177 0.00125 0.00042 94 6 H 1S -0.05594 -0.03230 -0.02340 0.03574 -0.00584 95 2S -0.08073 -0.04661 -0.03058 0.04622 -0.00902 96 3S -0.02794 -0.01613 -0.00612 -0.00436 -0.00436 97 4PX -0.00365 -0.00481 -0.00320 0.00594 -0.00039 98 4PY -0.00481 0.00190 -0.00185 0.00343 -0.00046 99 4PZ -0.00376 -0.00217 0.00177 0.00125 -0.00042 16 17 18 19 20 16 5PY 0.00166 17 5PZ 0.00000 0.00954 18 6D 0 0.00000 -0.00044 0.00064 19 6D+1 -0.00000 -0.00000 -0.00000 0.00016 20 6D-1 -0.00052 -0.00000 -0.00000 0.00000 0.00016 21 6D+2 -0.00048 -0.00000 0.00000 -0.00000 0.00017 22 6D-2 -0.00000 -0.00000 -0.00000 0.00017 0.00000 23 7D 0 -0.00000 -0.00072 0.00065 0.00000 0.00000 24 7D+1 -0.00000 -0.00000 -0.00000 0.00043 -0.00000 25 7D-1 -0.00143 -0.00000 0.00000 0.00000 0.00043 26 7D+2 -0.00003 -0.00000 0.00000 0.00000 0.00002 27 7D-2 -0.00000 -0.00000 -0.00000 0.00002 0.00000 28 2 C 1S 0.00000 0.01176 -0.00269 -0.00000 0.00000 29 2S 0.00000 0.01448 -0.00403 -0.00000 0.00000 30 2PX -0.00000 0.00000 -0.00000 0.00231 0.00000 31 2PY -0.00809 -0.00000 0.00000 0.00000 0.00231 32 2PZ -0.00000 -0.01015 -0.00582 -0.00000 0.00000 33 3S -0.00000 -0.02950 0.01015 -0.00000 -0.00000 34 3PX -0.00000 0.00000 -0.00000 0.00334 0.00000 35 3PY -0.01170 -0.00000 0.00000 0.00000 0.00334 36 3PZ -0.00000 -0.01351 -0.00817 -0.00000 0.00000 37 4S 0.00000 -0.02482 0.00715 -0.00000 -0.00000 38 4PX -0.00000 -0.00000 -0.00000 0.00258 0.00000 39 4PY -0.00884 -0.00000 -0.00000 0.00000 0.00258 40 4PZ 0.00000 -0.01347 -0.00408 0.00000 -0.00000 41 5S -0.00000 -0.04093 0.00153 0.00000 0.00000 42 5PX -0.00000 -0.00000 0.00000 0.00071 -0.00000 43 5PY -0.00239 -0.00000 -0.00000 0.00000 0.00071 44 5PZ -0.00000 0.01165 -0.00047 -0.00000 0.00000 45 6D 0 -0.00000 -0.00084 0.00027 0.00000 -0.00000 46 6D+1 -0.00000 -0.00000 -0.00000 0.00034 0.00000 47 6D-1 -0.00109 -0.00000 0.00000 -0.00000 0.00034 48 6D+2 -0.00001 -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 0.00125 0.00058 -0.00000 -0.00000 51 7D+1 -0.00000 -0.00000 -0.00000 0.00070 0.00000 52 7D-1 -0.00217 -0.00000 0.00000 -0.00000 0.00070 53 7D+2 -0.00017 -0.00000 0.00000 -0.00000 0.00006 54 7D-2 -0.00000 -0.00000 0.00000 0.00006 -0.00000 55 3 N 1S -0.00000 -0.01189 0.00060 0.00000 0.00000 56 2S 0.00000 -0.01633 0.00090 0.00000 0.00000 57 2PX -0.00000 -0.00000 -0.00000 0.00313 0.00000 58 2PY -0.01060 -0.00000 0.00000 -0.00000 0.00313 59 2PZ 0.00000 0.02709 0.00158 0.00000 -0.00000 60 3S -0.00000 0.03792 -0.00262 -0.00000 0.00000 61 3PX -0.00000 -0.00000 -0.00000 0.00458 0.00000 62 3PY -0.01551 -0.00000 0.00000 -0.00000 0.00458 63 3PZ 0.00000 0.03636 0.00202 0.00000 -0.00000 64 4S -0.00000 0.06182 0.00025 0.00000 0.00000 65 4PX -0.00000 -0.00000 -0.00000 0.00345 0.00000 66 4PY -0.01172 -0.00000 0.00000 -0.00000 0.00345 67 4PZ 0.00000 0.02063 0.00056 -0.00000 -0.00000 68 5S 0.00000 0.01899 0.00060 -0.00000 0.00000 69 5PX -0.00000 -0.00000 -0.00000 0.00025 0.00000 70 5PY -0.00078 -0.00000 0.00000 -0.00000 0.00025 71 5PZ 0.00000 -0.00154 0.00041 0.00000 -0.00000 72 6D 0 -0.00000 -0.00162 -0.00019 -0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 -0.00021 -0.00000 74 6D-1 0.00070 0.00000 -0.00000 0.00000 -0.00021 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 -0.00100 0.00015 0.00000 0.00000 78 7D+1 0.00000 -0.00000 -0.00000 -0.00038 -0.00000 79 7D-1 0.00134 0.00000 -0.00000 -0.00000 -0.00038 80 7D+2 0.00003 0.00000 -0.00000 -0.00000 -0.00001 81 7D-2 -0.00000 0.00000 -0.00000 -0.00001 0.00000 82 4 H 1S 0.00674 0.00748 -0.00198 0.00000 -0.00231 83 2S 0.01042 0.00975 -0.00263 -0.00000 -0.00353 84 3S 0.00503 -0.00110 -0.00082 0.00000 -0.00164 85 4PX 0.00000 0.00000 0.00000 -0.00015 -0.00000 86 4PY -0.00066 -0.00144 0.00029 -0.00000 0.00023 87 4PZ 0.00048 0.00027 0.00026 0.00000 -0.00016 88 5 H 1S -0.00337 0.00748 -0.00198 -0.00200 0.00115 89 2S -0.00521 0.00975 -0.00263 -0.00306 0.00177 90 3S -0.00252 -0.00110 -0.00082 -0.00142 0.00082 91 4PX 0.00046 -0.00125 0.00025 0.00013 -0.00016 92 4PY 0.00015 0.00072 -0.00014 -0.00016 -0.00005 93 4PZ -0.00024 0.00027 0.00026 -0.00014 0.00008 94 6 H 1S -0.00337 0.00748 -0.00198 0.00200 0.00115 95 2S -0.00521 0.00975 -0.00263 0.00306 0.00177 96 3S -0.00252 -0.00110 -0.00082 0.00142 0.00082 97 4PX -0.00046 0.00125 -0.00025 0.00013 0.00016 98 4PY 0.00015 0.00072 -0.00014 0.00016 -0.00005 99 4PZ -0.00024 0.00027 0.00026 0.00014 0.00008 21 22 23 24 25 21 6D+2 0.00029 22 6D-2 -0.00000 0.00029 23 7D 0 -0.00000 0.00000 0.00069 24 7D+1 -0.00000 0.00021 0.00000 0.00154 25 7D-1 0.00021 0.00000 0.00000 0.00000 0.00154 26 7D+2 0.00010 0.00000 0.00000 0.00000 -0.00010 27 7D-2 -0.00000 0.00010 -0.00000 -0.00010 0.00000 28 2 C 1S 0.00000 0.00000 -0.00470 -0.00000 -0.00000 29 2S 0.00000 0.00000 -0.00597 -0.00000 -0.00000 30 2PX -0.00000 0.00013 0.00000 0.01022 -0.00000 31 2PY 0.00013 -0.00000 0.00000 0.00000 0.01022 32 2PZ 0.00000 0.00000 -0.00559 -0.00000 -0.00000 33 3S -0.00000 -0.00000 0.01183 -0.00000 0.00000 34 3PX -0.00000 0.00014 0.00000 0.01486 -0.00000 35 3PY 0.00014 -0.00000 0.00000 0.00000 0.01486 36 3PZ 0.00000 -0.00000 -0.00791 -0.00000 -0.00000 37 4S 0.00000 -0.00000 0.00842 -0.00000 -0.00000 38 4PX 0.00000 0.00076 0.00000 0.01026 0.00000 39 4PY 0.00076 0.00000 0.00000 0.00000 0.01026 40 4PZ 0.00000 0.00000 -0.00342 0.00000 -0.00000 41 5S 0.00000 0.00000 0.00268 0.00000 0.00000 42 5PX -0.00000 0.00033 0.00000 0.00259 -0.00000 43 5PY 0.00033 -0.00000 0.00000 0.00000 0.00259 44 5PZ 0.00000 -0.00000 -0.00084 -0.00000 0.00000 45 6D 0 -0.00000 -0.00000 0.00032 -0.00000 0.00000 46 6D+1 -0.00000 0.00027 0.00000 0.00101 0.00000 47 6D-1 0.00027 -0.00000 0.00000 -0.00000 0.00101 48 6D+2 0.00001 0.00000 -0.00000 0.00000 0.00001 49 6D-2 -0.00000 0.00001 -0.00000 0.00001 0.00000 50 7D 0 0.00000 -0.00000 0.00054 -0.00000 -0.00000 51 7D+1 -0.00000 0.00082 0.00000 0.00161 0.00000 52 7D-1 0.00082 -0.00000 0.00000 -0.00000 0.00161 53 7D+2 0.00009 -0.00000 0.00000 -0.00000 0.00009 54 7D-2 -0.00000 0.00009 0.00000 0.00009 0.00000 55 3 N 1S -0.00000 -0.00000 0.00240 -0.00000 -0.00000 56 2S -0.00000 -0.00000 0.00288 -0.00000 -0.00000 57 2PX -0.00000 0.00128 0.00000 0.01178 0.00000 58 2PY 0.00128 -0.00000 0.00000 0.00000 0.01178 59 2PZ -0.00000 0.00000 0.00013 0.00000 0.00000 60 3S 0.00000 0.00000 -0.00546 0.00000 0.00000 61 3PX -0.00000 0.00180 0.00000 0.01733 0.00000 62 3PY 0.00180 -0.00000 0.00000 0.00000 0.01733 63 3PZ -0.00000 0.00000 0.00002 0.00000 -0.00000 64 4S -0.00000 0.00000 -0.00360 0.00000 0.00000 65 4PX -0.00000 0.00128 0.00000 0.01321 0.00000 66 4PY 0.00128 -0.00000 0.00000 0.00000 0.01321 67 4PZ 0.00000 -0.00000 -0.00069 0.00000 -0.00000 68 5S -0.00000 -0.00000 -0.00037 -0.00000 0.00000 69 5PX 0.00000 0.00029 -0.00000 0.00058 0.00000 70 5PY 0.00029 0.00000 0.00000 -0.00000 0.00058 71 5PZ -0.00000 0.00000 0.00045 0.00000 -0.00000 72 6D 0 0.00000 -0.00000 -0.00012 -0.00000 -0.00000 73 6D+1 0.00000 -0.00006 -0.00000 -0.00081 -0.00000 74 6D-1 -0.00006 0.00000 -0.00000 -0.00000 -0.00081 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 0.00022 0.00000 0.00000 78 7D+1 -0.00000 0.00001 -0.00000 -0.00173 0.00000 79 7D-1 0.00001 0.00000 -0.00000 -0.00000 -0.00173 80 7D+2 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 81 7D-2 0.00000 -0.00002 -0.00000 -0.00001 0.00000 82 4 H 1S -0.00411 0.00000 -0.00158 0.00000 -0.00270 83 2S -0.00598 -0.00000 -0.00214 0.00000 -0.00470 84 3S -0.00218 0.00000 -0.00079 0.00000 -0.00330 85 4PX -0.00000 -0.00029 0.00000 -0.00011 -0.00000 86 4PY 0.00041 -0.00000 0.00021 -0.00000 0.00025 87 4PZ -0.00028 0.00000 0.00028 0.00000 -0.00022 88 5 H 1S 0.00205 -0.00356 -0.00158 -0.00233 0.00135 89 2S 0.00299 -0.00518 -0.00214 -0.00407 0.00235 90 3S 0.00109 -0.00189 -0.00079 -0.00286 0.00165 91 4PX -0.00030 0.00023 0.00018 0.00016 -0.00015 92 4PY -0.00012 -0.00030 -0.00010 -0.00015 -0.00002 93 4PZ 0.00014 -0.00024 0.00028 -0.00019 0.00011 94 6 H 1S 0.00205 0.00356 -0.00158 0.00233 0.00135 95 2S 0.00299 0.00518 -0.00214 0.00407 0.00235 96 3S 0.00109 0.00189 -0.00079 0.00286 0.00165 97 4PX 0.00030 0.00023 -0.00018 0.00016 0.00015 98 4PY -0.00012 0.00030 -0.00010 0.00015 -0.00002 99 4PZ 0.00014 0.00024 0.00028 0.00019 0.00011 26 27 28 29 30 26 7D+2 0.00005 27 7D-2 0.00000 0.00005 28 2 C 1S -0.00000 -0.00000 0.66019 29 2S -0.00000 -0.00000 0.56311 0.49444 30 2PX 0.00000 -0.00120 -0.00000 -0.00000 0.07394 31 2PY -0.00120 0.00000 -0.00000 0.00000 -0.00000 32 2PZ -0.00000 -0.00000 -0.00622 -0.00818 -0.00000 33 3S 0.00000 -0.00000 -0.08483 -0.15351 0.00000 34 3PX 0.00000 -0.00177 0.00000 0.00000 0.10780 35 3PY -0.00177 0.00000 -0.00000 -0.00000 0.00000 36 3PZ -0.00000 -0.00000 0.01105 0.00959 0.00000 37 4S 0.00000 -0.00000 -0.02150 -0.06302 -0.00000 38 4PX 0.00000 -0.00094 -0.00000 -0.00000 0.07120 39 4PY -0.00094 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.00000 -0.00000 0.03466 0.02918 0.00000 41 5S 0.00000 0.00000 -0.04533 -0.05847 -0.00000 42 5PX 0.00000 -0.00018 0.00000 0.00000 0.01729 43 5PY -0.00018 0.00000 -0.00000 -0.00000 0.00000 44 5PZ -0.00000 -0.00000 0.01832 0.01913 0.00000 45 6D 0 0.00000 0.00000 -0.00272 -0.00600 0.00000 46 6D+1 0.00000 -0.00001 -0.00000 -0.00000 0.00607 47 6D-1 -0.00001 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 0.00003 50 7D 0 0.00000 0.00000 0.00554 0.00251 -0.00000 51 7D+1 0.00000 0.00015 0.00000 0.00000 0.00774 52 7D-1 0.00015 0.00000 0.00000 0.00000 -0.00000 53 7D+2 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 54 7D-2 0.00000 0.00003 0.00000 0.00000 0.00026 55 3 N 1S 0.00000 0.00000 0.00631 0.00956 -0.00000 56 2S 0.00000 -0.00000 0.01011 0.01462 -0.00000 57 2PX 0.00000 -0.00091 0.00000 0.00000 0.07973 58 2PY -0.00091 0.00000 -0.00000 -0.00000 -0.00000 59 2PZ -0.00000 0.00000 0.03270 0.05251 -0.00000 60 3S -0.00000 0.00000 -0.02510 -0.03508 0.00000 61 3PX 0.00000 -0.00137 -0.00000 -0.00000 0.11764 62 3PY -0.00137 0.00000 0.00000 0.00000 -0.00000 63 3PZ 0.00000 0.00000 0.05236 0.07691 -0.00000 64 4S -0.00000 0.00000 -0.04306 -0.02154 -0.00000 65 4PX 0.00000 -0.00108 0.00000 0.00000 0.09018 66 4PY -0.00108 0.00000 -0.00000 -0.00000 -0.00000 67 4PZ 0.00000 0.00000 0.04738 0.05594 0.00000 68 5S -0.00000 -0.00000 0.00281 0.01667 -0.00000 69 5PX 0.00000 0.00005 -0.00000 -0.00000 0.00286 70 5PY 0.00005 0.00000 0.00000 0.00000 -0.00000 71 5PZ 0.00000 0.00000 -0.00353 -0.00479 -0.00000 72 6D 0 -0.00000 -0.00000 -0.00317 -0.00469 0.00000 73 6D+1 -0.00000 0.00007 0.00000 0.00000 -0.00560 74 6D-1 0.00007 -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 0.00001 77 7D 0 -0.00000 0.00000 -0.00871 -0.00904 -0.00000 78 7D+1 -0.00000 0.00022 -0.00000 -0.00000 -0.01268 79 7D-1 0.00022 -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 -0.00003 82 4 H 1S -0.00142 0.00000 0.00329 0.00545 0.00000 83 2S -0.00197 0.00000 0.00391 0.00759 -0.00000 84 3S -0.00052 0.00000 0.00300 0.00397 -0.00000 85 4PX -0.00000 -0.00011 0.00000 0.00000 0.00064 86 4PY 0.00014 -0.00000 -0.00000 -0.00039 0.00000 87 4PZ -0.00009 0.00000 -0.00102 -0.00156 -0.00000 88 5 H 1S 0.00071 -0.00123 0.00329 0.00545 0.00031 89 2S 0.00098 -0.00170 0.00391 0.00759 -0.00443 90 3S 0.00026 -0.00045 0.00300 0.00397 -0.01164 91 4PX -0.00011 0.00008 -0.00000 -0.00033 0.00004 92 4PY -0.00005 -0.00011 0.00000 0.00019 0.00035 93 4PZ 0.00005 -0.00008 -0.00102 -0.00156 -0.00019 94 6 H 1S 0.00071 0.00123 0.00329 0.00545 -0.00031 95 2S 0.00098 0.00170 0.00391 0.00759 0.00443 96 3S 0.00026 0.00045 0.00300 0.00397 0.01164 97 4PX 0.00011 0.00008 0.00000 0.00033 0.00004 98 4PY -0.00005 0.00011 0.00000 0.00019 -0.00035 99 4PZ 0.00005 0.00008 -0.00102 -0.00156 0.00019 31 32 33 34 35 31 2PY 0.07394 32 2PZ 0.00000 0.10830 33 3S 0.00000 0.02125 0.47807 34 3PX -0.00000 -0.00000 0.00000 0.15716 35 3PY 0.10780 -0.00000 0.00000 0.00000 0.15716 36 3PZ -0.00000 0.14095 0.00340 0.00000 -0.00000 37 4S -0.00000 -0.01175 0.26255 -0.00000 -0.00000 38 4PX 0.00000 -0.00000 0.00000 0.10367 0.00000 39 4PY 0.07120 0.00000 -0.00000 0.00000 0.10367 40 4PZ -0.00000 0.06750 0.00353 0.00000 -0.00000 41 5S 0.00000 0.05126 0.12998 -0.00000 0.00000 42 5PX -0.00000 0.00000 0.00000 0.02514 -0.00000 43 5PY 0.01729 0.00000 0.00000 0.00000 0.02514 44 5PZ 0.00000 -0.00911 -0.02562 0.00000 0.00000 45 6D 0 0.00000 0.00363 0.02142 0.00000 0.00000 46 6D+1 0.00000 0.00000 -0.00000 0.00880 0.00000 47 6D-1 0.00607 0.00000 -0.00000 0.00000 0.00880 48 6D+2 0.00003 0.00000 -0.00000 0.00000 0.00004 49 6D-2 -0.00000 0.00000 -0.00000 0.00004 -0.00000 50 7D 0 -0.00000 -0.00586 0.01128 -0.00000 -0.00000 51 7D+1 0.00000 -0.00000 -0.00000 0.01112 0.00000 52 7D-1 0.00774 -0.00000 -0.00000 -0.00000 0.01112 53 7D+2 0.00026 -0.00000 0.00000 -0.00000 0.00036 54 7D-2 -0.00000 0.00000 0.00000 0.00036 -0.00000 55 3 N 1S -0.00000 -0.01886 -0.01678 0.00000 -0.00000 56 2S -0.00000 -0.02974 -0.02632 0.00000 -0.00000 57 2PX 0.00000 0.00000 0.00000 0.11600 0.00000 58 2PY 0.07973 0.00000 0.00000 -0.00000 0.11600 59 2PZ 0.00000 -0.08556 -0.15319 0.00000 0.00000 60 3S 0.00000 0.08472 0.06604 0.00000 0.00000 61 3PX 0.00000 0.00000 0.00000 0.17118 0.00000 62 3PY 0.11764 0.00000 0.00000 -0.00000 0.17118 63 3PZ -0.00000 -0.11151 -0.20223 -0.00000 -0.00000 64 4S 0.00000 -0.03225 -0.10378 -0.00000 0.00000 65 4PX 0.00000 0.00000 0.00000 0.13125 0.00000 66 4PY 0.09018 0.00000 0.00000 -0.00000 0.13125 67 4PZ -0.00000 -0.04719 -0.10126 0.00000 -0.00000 68 5S 0.00000 -0.04491 -0.08782 -0.00000 0.00000 69 5PX 0.00000 -0.00000 -0.00000 0.00411 0.00000 70 5PY 0.00286 -0.00000 -0.00000 -0.00000 0.00411 71 5PZ -0.00000 -0.00112 0.01088 -0.00000 -0.00000 72 6D 0 -0.00000 0.00820 0.01224 -0.00000 -0.00000 73 6D+1 -0.00000 0.00000 -0.00000 -0.00815 -0.00000 74 6D-1 -0.00560 0.00000 0.00000 0.00000 -0.00815 75 6D+2 0.00001 -0.00000 0.00000 0.00000 0.00001 76 6D-2 0.00000 0.00000 0.00000 0.00001 0.00000 77 7D 0 0.00000 0.00176 0.01052 -0.00000 0.00000 78 7D+1 0.00000 -0.00000 -0.00000 -0.01850 -0.00000 79 7D-1 -0.01268 -0.00000 -0.00000 -0.00000 -0.01850 80 7D+2 -0.00003 0.00000 -0.00000 -0.00000 -0.00004 81 7D-2 0.00000 -0.00000 -0.00000 -0.00004 0.00000 82 4 H 1S 0.00036 0.00772 -0.01617 0.00000 0.00135 83 2S -0.00512 0.01010 -0.02568 -0.00000 -0.00627 84 3S -0.01344 0.01050 -0.00784 -0.00000 -0.01916 85 4PX 0.00000 -0.00000 0.00000 0.00099 0.00000 86 4PY -0.00016 -0.00037 0.00236 0.00000 -0.00032 87 4PZ -0.00021 -0.00323 0.00393 -0.00000 -0.00026 88 5 H 1S -0.00018 0.00772 -0.01617 0.00117 -0.00067 89 2S 0.00256 0.01010 -0.02568 -0.00543 0.00313 90 3S 0.00672 0.01050 -0.00784 -0.01659 0.00958 91 4PX 0.00035 -0.00032 0.00204 0.00001 0.00057 92 4PY 0.00044 0.00018 -0.00118 0.00057 0.00066 93 4PZ 0.00011 -0.00323 0.00393 -0.00022 0.00013 94 6 H 1S -0.00018 0.00772 -0.01617 -0.00117 -0.00067 95 2S 0.00256 0.01010 -0.02568 0.00543 0.00313 96 3S 0.00672 0.01050 -0.00784 0.01659 0.00958 97 4PX -0.00035 0.00032 -0.00204 0.00001 -0.00057 98 4PY 0.00044 0.00018 -0.00118 -0.00057 0.00066 99 4PZ 0.00011 -0.00323 0.00393 0.00022 0.00013 36 37 38 39 40 36 3PZ 0.18571 37 4S -0.02491 0.16916 38 4PX -0.00000 -0.00000 0.06997 39 4PY -0.00000 -0.00000 0.00000 0.06997 40 4PZ 0.09218 0.00397 0.00000 -0.00000 0.06116 41 5S 0.06771 0.10542 0.00000 0.00000 0.06118 42 5PX 0.00000 0.00000 0.01732 -0.00000 0.00000 43 5PY 0.00000 -0.00000 0.00000 0.01732 -0.00000 44 5PZ -0.01292 -0.02652 -0.00000 0.00000 -0.01571 45 6D 0 0.00350 0.01012 0.00000 0.00000 0.00103 46 6D+1 -0.00000 -0.00000 0.00643 0.00000 0.00000 47 6D-1 -0.00000 -0.00000 0.00000 0.00643 -0.00000 48 6D+2 0.00000 -0.00000 0.00000 0.00004 0.00000 49 6D-2 0.00000 -0.00000 0.00004 0.00000 0.00000 50 7D 0 -0.00852 0.00580 -0.00000 -0.00000 -0.00562 51 7D+1 -0.00000 -0.00000 0.00923 0.00000 0.00000 52 7D-1 -0.00000 -0.00000 -0.00000 0.00923 -0.00000 53 7D+2 -0.00000 0.00000 -0.00000 0.00044 -0.00000 54 7D-2 0.00000 -0.00000 0.00044 -0.00000 0.00000 55 3 N 1S -0.02190 0.00834 0.00000 0.00000 0.03810 56 2S -0.03280 0.01897 0.00000 0.00000 0.03868 57 2PX -0.00000 -0.00000 0.07930 0.00000 0.00000 58 2PY -0.00000 -0.00000 0.00000 0.07930 -0.00000 59 2PZ -0.10867 -0.08829 -0.00000 0.00000 -0.07158 60 3S 0.08871 -0.07520 0.00000 -0.00000 -0.03779 61 3PX -0.00000 -0.00000 0.11682 0.00000 0.00000 62 3PY -0.00000 -0.00000 0.00000 0.11682 -0.00000 63 3PZ -0.14163 -0.11778 -0.00000 -0.00000 -0.09453 64 4S -0.05865 -0.15489 0.00000 0.00000 -0.12108 65 4PX -0.00000 -0.00000 0.08933 0.00000 0.00000 66 4PY -0.00000 -0.00000 0.00000 0.08933 -0.00000 67 4PZ -0.06035 -0.06595 -0.00000 -0.00000 -0.04611 68 5S -0.05844 -0.05901 -0.00000 0.00000 -0.04537 69 5PX -0.00000 -0.00000 0.00338 0.00000 0.00000 70 5PY -0.00000 -0.00000 -0.00000 0.00338 -0.00000 71 5PZ -0.00188 0.00764 0.00000 -0.00000 -0.00023 72 6D 0 0.01020 0.00544 -0.00000 -0.00000 0.00532 73 6D+1 0.00000 0.00000 -0.00551 -0.00000 -0.00000 74 6D-1 0.00000 0.00000 -0.00000 -0.00551 0.00000 75 6D+2 -0.00000 0.00000 -0.00000 0.00001 -0.00000 76 6D-2 0.00000 0.00000 0.00001 0.00000 0.00000 77 7D 0 0.00170 0.00566 0.00000 0.00000 0.00091 78 7D+1 -0.00000 0.00000 -0.01215 -0.00000 -0.00000 79 7D-1 0.00000 0.00000 -0.00000 -0.01215 0.00000 80 7D+2 0.00000 -0.00000 -0.00000 -0.00006 0.00000 81 7D-2 -0.00000 -0.00000 -0.00006 0.00000 -0.00000 82 4 H 1S 0.01054 -0.01769 0.00000 -0.00878 0.00609 83 2S 0.01398 -0.02536 -0.00000 -0.01819 0.00789 84 3S 0.01450 -0.00534 0.00000 -0.01774 0.00815 85 4PX 0.00000 0.00000 -0.00004 -0.00000 -0.00000 86 4PY -0.00050 0.00268 -0.00000 0.00075 -0.00042 87 4PZ -0.00448 0.00260 0.00000 -0.00082 -0.00222 88 5 H 1S 0.01054 -0.01769 -0.00760 0.00439 0.00609 89 2S 0.01398 -0.02536 -0.01576 0.00910 0.00789 90 3S 0.01450 -0.00534 -0.01536 0.00887 0.00815 91 4PX -0.00043 0.00232 0.00055 -0.00034 -0.00037 92 4PY 0.00025 -0.00134 -0.00034 0.00016 0.00021 93 4PZ -0.00448 0.00260 -0.00071 0.00041 -0.00222 94 6 H 1S 0.01054 -0.01769 0.00760 0.00439 0.00609 95 2S 0.01398 -0.02536 0.01576 0.00910 0.00789 96 3S 0.01450 -0.00534 0.01536 0.00887 0.00815 97 4PX 0.00043 -0.00232 0.00055 0.00034 0.00037 98 4PY 0.00025 -0.00134 0.00034 0.00016 0.00021 99 4PZ -0.00448 0.00260 0.00071 0.00041 -0.00222 41 42 43 44 45 41 5S 0.17635 42 5PX 0.00000 0.00436 43 5PY 0.00000 -0.00000 0.00436 44 5PZ -0.04947 -0.00000 -0.00000 0.01475 45 6D 0 0.00403 0.00000 0.00000 -0.00039 0.00110 46 6D+1 0.00000 0.00170 0.00000 -0.00000 0.00000 47 6D-1 0.00000 -0.00000 0.00170 0.00000 0.00000 48 6D+2 0.00000 0.00000 0.00001 0.00000 -0.00000 49 6D-2 0.00000 0.00001 -0.00000 -0.00000 -0.00000 50 7D 0 -0.00543 -0.00000 -0.00000 0.00189 0.00050 51 7D+1 0.00000 0.00266 0.00000 -0.00000 -0.00000 52 7D-1 0.00000 -0.00000 0.00266 0.00000 0.00000 53 7D+2 0.00000 -0.00000 0.00015 0.00000 0.00000 54 7D-2 0.00000 0.00015 -0.00000 -0.00000 0.00000 55 3 N 1S 0.04522 0.00000 0.00000 -0.01588 -0.00322 56 2S 0.06259 0.00000 0.00000 -0.02325 -0.00443 57 2PX 0.00000 0.01985 0.00000 -0.00000 0.00000 58 2PY 0.00000 -0.00000 0.01985 0.00000 0.00000 59 2PZ -0.12056 -0.00000 -0.00000 0.02991 -0.00766 60 3S -0.14702 -0.00000 -0.00000 0.05914 0.01005 61 3PX 0.00000 0.02919 0.00000 -0.00000 0.00000 62 3PY 0.00000 -0.00000 0.02919 0.00000 0.00000 63 3PZ -0.16134 -0.00000 -0.00000 0.04048 -0.00999 64 4S -0.25796 -0.00000 0.00000 0.08194 0.00018 65 4PX 0.00000 0.02227 0.00000 -0.00000 0.00000 66 4PY 0.00000 -0.00000 0.02227 0.00000 0.00000 67 4PZ -0.08975 -0.00000 -0.00000 0.02430 -0.00445 68 5S -0.08322 -0.00000 0.00000 0.02186 -0.00390 69 5PX 0.00000 0.00097 0.00000 -0.00000 -0.00000 70 5PY -0.00000 -0.00000 0.00097 0.00000 -0.00000 71 5PZ 0.00652 0.00000 -0.00000 -0.00176 0.00035 72 6D 0 0.00750 0.00000 0.00000 -0.00156 0.00071 73 6D+1 -0.00000 -0.00137 -0.00000 0.00000 -0.00000 74 6D-1 -0.00000 0.00000 -0.00137 -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 0.00435 0.00000 0.00000 -0.00106 0.00047 78 7D+1 0.00000 -0.00293 -0.00000 -0.00000 -0.00000 79 7D-1 -0.00000 0.00000 -0.00293 0.00000 -0.00000 80 7D+2 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 81 7D-2 -0.00000 -0.00002 0.00000 0.00000 0.00000 82 4 H 1S -0.03196 -0.00000 -0.00427 0.00890 0.00015 83 2S -0.04164 -0.00000 -0.00753 0.01152 -0.00003 84 3S 0.00529 0.00000 -0.00543 -0.00136 -0.00015 85 4PX -0.00000 -0.00016 0.00000 0.00000 0.00000 86 4PY 0.00624 0.00000 0.00039 -0.00171 -0.00003 87 4PZ -0.00136 0.00000 -0.00034 0.00033 0.00011 88 5 H 1S -0.03196 -0.00370 0.00214 0.00890 0.00015 89 2S -0.04164 -0.00652 0.00376 0.01152 -0.00003 90 3S 0.00529 -0.00470 0.00271 -0.00136 -0.00015 91 4PX 0.00540 0.00026 -0.00024 -0.00148 -0.00002 92 4PY -0.00312 -0.00024 -0.00002 0.00086 0.00001 93 4PZ -0.00136 -0.00030 0.00017 0.00033 0.00011 94 6 H 1S -0.03196 0.00370 0.00214 0.00890 0.00015 95 2S -0.04164 0.00652 0.00376 0.01152 -0.00003 96 3S 0.00529 0.00470 0.00271 -0.00136 -0.00015 97 4PX -0.00540 0.00026 0.00024 0.00148 0.00002 98 4PY -0.00312 0.00024 -0.00002 0.00086 0.00001 99 4PZ -0.00136 0.00030 0.00017 0.00033 0.00011 46 47 48 49 50 46 6D+1 0.00074 47 6D-1 0.00000 0.00074 48 6D+2 0.00000 0.00001 0.00000 49 6D-2 0.00001 -0.00000 0.00000 0.00000 50 7D 0 -0.00000 -0.00000 -0.00000 -0.00000 0.00113 51 7D+1 0.00137 -0.00000 0.00000 0.00002 -0.00000 52 7D-1 -0.00000 0.00137 0.00002 -0.00000 -0.00000 53 7D+2 -0.00000 0.00010 0.00000 -0.00000 0.00000 54 7D-2 0.00010 -0.00000 0.00000 0.00000 -0.00000 55 3 N 1S 0.00000 0.00000 0.00000 -0.00000 -0.00765 56 2S 0.00000 0.00000 0.00000 -0.00000 -0.00791 57 2PX 0.00759 0.00000 0.00000 0.00006 -0.00000 58 2PY 0.00000 0.00759 0.00006 -0.00000 -0.00000 59 2PZ -0.00000 -0.00000 0.00000 0.00000 0.00391 60 3S 0.00000 -0.00000 -0.00000 0.00000 0.00846 61 3PX 0.01112 0.00000 0.00000 0.00008 -0.00000 62 3PY 0.00000 0.01112 0.00008 -0.00000 -0.00000 63 3PZ -0.00000 -0.00000 0.00000 0.00000 0.00538 64 4S 0.00000 0.00000 0.00000 0.00000 0.01175 65 4PX 0.00843 0.00000 0.00000 0.00006 -0.00000 66 4PY -0.00000 0.00843 0.00006 -0.00000 -0.00000 67 4PZ -0.00000 -0.00000 0.00000 -0.00000 0.00315 68 5S -0.00000 0.00000 -0.00000 -0.00000 0.00260 69 5PX 0.00049 0.00000 0.00000 0.00001 -0.00000 70 5PY -0.00000 0.00049 0.00001 -0.00000 -0.00000 71 5PZ 0.00000 -0.00000 -0.00000 0.00000 0.00020 72 6D 0 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 73 6D+1 -0.00051 -0.00000 -0.00000 -0.00000 0.00000 74 6D-1 -0.00000 -0.00051 -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 0.00006 78 7D+1 -0.00101 -0.00000 -0.00000 -0.00000 0.00000 79 7D-1 -0.00000 -0.00101 -0.00000 0.00000 0.00000 80 7D+2 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 81 7D-2 -0.00002 0.00000 0.00000 -0.00000 0.00000 82 4 H 1S 0.00000 -0.00371 -0.00010 0.00000 -0.00031 83 2S -0.00000 -0.00585 -0.00015 0.00000 -0.00050 84 3S 0.00000 -0.00307 -0.00006 0.00000 -0.00102 85 4PX -0.00021 -0.00000 -0.00000 -0.00001 0.00000 86 4PY -0.00000 0.00036 0.00001 -0.00000 -0.00004 87 4PZ 0.00000 -0.00027 -0.00001 0.00000 0.00033 88 5 H 1S -0.00321 0.00185 0.00005 -0.00009 -0.00031 89 2S -0.00507 0.00293 0.00007 -0.00013 -0.00050 90 3S -0.00266 0.00153 0.00003 -0.00005 -0.00102 91 4PX 0.00021 -0.00025 -0.00001 0.00001 -0.00004 92 4PY -0.00025 -0.00007 -0.00000 -0.00001 0.00002 93 4PZ -0.00023 0.00014 0.00000 -0.00001 0.00033 94 6 H 1S 0.00321 0.00185 0.00005 0.00009 -0.00031 95 2S 0.00507 0.00293 0.00007 0.00013 -0.00050 96 3S 0.00266 0.00153 0.00003 0.00005 -0.00102 97 4PX 0.00021 0.00025 0.00001 0.00001 0.00004 98 4PY 0.00025 -0.00007 -0.00000 0.00001 0.00002 99 4PZ 0.00023 0.00014 0.00000 0.00001 0.00033 51 52 53 54 55 51 7D+1 0.00307 52 7D-1 -0.00000 0.00307 53 7D+2 -0.00000 0.00027 0.00003 54 7D-2 0.00027 -0.00000 -0.00000 0.00003 55 3 N 1S -0.00000 -0.00000 -0.00000 0.00000 0.65236 56 2S -0.00000 -0.00000 -0.00000 0.00000 0.56840 57 2PX 0.01155 -0.00000 -0.00000 0.00062 -0.00000 58 2PY -0.00000 0.01155 0.00062 -0.00000 -0.00000 59 2PZ 0.00000 0.00000 -0.00000 -0.00000 -0.01022 60 3S 0.00000 0.00000 -0.00000 -0.00000 -0.11634 61 3PX 0.01680 -0.00000 -0.00000 0.00089 0.00000 62 3PY -0.00000 0.01680 0.00089 -0.00000 -0.00000 63 3PZ 0.00000 0.00000 -0.00000 -0.00000 -0.01686 64 4S 0.00000 0.00000 0.00000 -0.00000 -0.15019 65 4PX 0.01259 -0.00000 -0.00000 0.00065 0.00000 66 4PY -0.00000 0.01259 0.00065 -0.00000 -0.00000 67 4PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00789 68 5S -0.00000 0.00000 -0.00000 -0.00000 -0.01900 69 5PX 0.00110 0.00000 -0.00000 0.00009 -0.00000 70 5PY -0.00000 0.00110 0.00009 0.00000 -0.00000 71 5PZ 0.00000 -0.00000 0.00000 0.00000 0.00219 72 6D 0 -0.00000 -0.00000 -0.00000 0.00000 -0.00037 73 6D+1 -0.00074 0.00000 0.00000 -0.00004 -0.00000 74 6D-1 0.00000 -0.00074 -0.00004 0.00000 0.00000 75 6D+2 -0.00000 0.00001 0.00000 -0.00000 -0.00000 76 6D-2 0.00001 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00000 0.00000 0.00000 0.00000 -0.00077 78 7D+1 -0.00124 0.00000 -0.00000 -0.00004 -0.00000 79 7D-1 -0.00000 -0.00124 -0.00004 0.00000 -0.00000 80 7D+2 0.00000 -0.00005 -0.00000 0.00000 0.00000 81 7D-2 -0.00005 0.00000 0.00000 -0.00000 0.00000 82 4 H 1S 0.00000 -0.01153 -0.00123 -0.00000 -0.00057 83 2S 0.00000 -0.01735 -0.00181 -0.00000 -0.00169 84 3S 0.00000 -0.00748 -0.00070 0.00000 0.00073 85 4PX -0.00076 0.00000 0.00000 -0.00009 -0.00000 86 4PY -0.00000 0.00113 0.00012 0.00000 -0.00001 87 4PZ 0.00000 -0.00080 -0.00008 -0.00000 0.00041 88 5 H 1S -0.00998 0.00576 0.00062 -0.00107 -0.00057 89 2S -0.01502 0.00867 0.00091 -0.00157 -0.00169 90 3S -0.00648 0.00374 0.00035 -0.00060 0.00073 91 4PX 0.00066 -0.00082 -0.00009 0.00007 -0.00001 92 4PY -0.00082 -0.00029 -0.00003 -0.00009 0.00001 93 4PZ -0.00070 0.00040 0.00004 -0.00007 0.00041 94 6 H 1S 0.00998 0.00576 0.00062 0.00107 -0.00057 95 2S 0.01502 0.00867 0.00091 0.00157 -0.00169 96 3S 0.00648 0.00374 0.00035 0.00060 0.00073 97 4PX 0.00066 0.00082 0.00009 0.00007 0.00001 98 4PY 0.00082 -0.00029 -0.00003 0.00009 0.00001 99 4PZ 0.00070 0.00040 0.00004 0.00007 0.00041 56 57 58 59 60 56 2S 0.51178 57 2PX -0.00000 0.09050 58 2PY -0.00000 -0.00000 0.09050 59 2PZ -0.01609 0.00000 0.00000 0.13666 60 3S -0.19981 0.00000 0.00000 0.04477 0.60696 61 3PX 0.00000 0.13321 0.00000 0.00000 0.00000 62 3PY -0.00000 -0.00000 0.13321 0.00000 0.00000 63 3PZ -0.02562 -0.00000 -0.00000 0.18140 0.06838 64 4S -0.21833 0.00000 0.00000 0.19043 0.54735 65 4PX 0.00000 0.10171 -0.00000 -0.00000 0.00000 66 4PY -0.00000 -0.00000 0.10171 -0.00000 0.00000 67 4PZ -0.01935 -0.00000 -0.00000 0.09297 0.07606 68 5S -0.02654 -0.00000 0.00000 0.08310 0.06299 69 5PX -0.00000 0.00421 0.00000 0.00000 0.00000 70 5PY -0.00000 -0.00000 0.00421 0.00000 0.00000 71 5PZ 0.00249 0.00000 -0.00000 -0.00326 -0.00404 72 6D 0 -0.00115 -0.00000 -0.00000 -0.01016 0.00497 73 6D+1 -0.00000 -0.00626 -0.00000 0.00000 0.00000 74 6D-1 0.00000 -0.00000 -0.00626 -0.00000 -0.00000 75 6D+2 -0.00000 -0.00000 0.00002 0.00000 0.00000 76 6D-2 0.00000 0.00002 0.00000 -0.00000 -0.00000 77 7D 0 -0.00067 0.00000 0.00000 -0.00496 0.00002 78 7D+1 -0.00000 -0.01355 0.00000 0.00000 -0.00000 79 7D-1 -0.00000 -0.00000 -0.01355 0.00000 0.00000 80 7D+2 0.00000 -0.00000 -0.00009 -0.00000 -0.00000 81 7D-2 0.00000 -0.00009 0.00000 0.00000 0.00000 82 4 H 1S -0.00104 0.00000 -0.01601 -0.00231 0.00395 83 2S -0.00215 -0.00000 -0.02936 -0.00154 0.00523 84 3S 0.00081 0.00000 -0.02311 -0.00732 -0.00078 85 4PX -0.00000 -0.00048 0.00000 -0.00000 0.00000 86 4PY 0.00001 -0.00000 0.00145 -0.00022 -0.00023 87 4PZ 0.00053 0.00000 -0.00134 0.00140 -0.00122 88 5 H 1S -0.00104 -0.01387 0.00801 -0.00231 0.00395 89 2S -0.00215 -0.02543 0.01468 -0.00154 0.00523 90 3S 0.00081 -0.02001 0.01155 -0.00732 -0.00078 91 4PX 0.00001 0.00097 -0.00084 -0.00019 -0.00020 92 4PY -0.00001 -0.00084 0.00000 0.00011 0.00011 93 4PZ 0.00053 -0.00116 0.00067 0.00140 -0.00122 94 6 H 1S -0.00104 0.01387 0.00801 -0.00231 0.00395 95 2S -0.00215 0.02543 0.01468 -0.00154 0.00523 96 3S 0.00081 0.02001 0.01155 -0.00732 -0.00078 97 4PX -0.00001 0.00097 0.00084 0.00019 0.00020 98 4PY -0.00001 0.00084 0.00000 0.00011 0.00011 99 4PZ 0.00053 0.00116 0.00067 0.00140 -0.00122 61 62 63 64 65 61 3PX 0.19608 62 3PY 0.00000 0.19608 63 3PZ -0.00000 -0.00000 0.24108 64 4S 0.00000 0.00000 0.25928 0.67176 65 4PX 0.14975 -0.00000 -0.00000 0.00000 0.11439 66 4PY -0.00000 0.14975 -0.00000 0.00000 -0.00000 67 4PZ -0.00000 -0.00000 0.12452 0.16345 -0.00000 68 5S -0.00000 0.00000 0.11057 0.14721 -0.00000 69 5PX 0.00613 0.00000 0.00000 0.00000 0.00459 70 5PY -0.00000 0.00613 0.00000 0.00000 -0.00000 71 5PZ 0.00000 -0.00000 -0.00438 -0.00677 0.00000 72 6D 0 -0.00000 -0.00000 -0.01337 -0.00740 0.00000 73 6D+1 -0.00921 -0.00000 0.00000 -0.00000 -0.00704 74 6D-1 -0.00000 -0.00921 0.00000 -0.00000 0.00000 75 6D+2 -0.00000 0.00003 0.00000 0.00000 -0.00000 76 6D-2 0.00003 0.00000 -0.00000 -0.00000 0.00002 77 7D 0 0.00000 0.00000 -0.00667 -0.00468 0.00000 78 7D+1 -0.02001 0.00000 0.00000 0.00000 -0.01535 79 7D-1 -0.00000 -0.02001 0.00000 -0.00000 -0.00000 80 7D+2 -0.00000 -0.00013 -0.00000 -0.00000 -0.00000 81 7D-2 -0.00013 0.00000 0.00000 0.00000 -0.00010 82 4 H 1S 0.00000 -0.02241 -0.00341 0.00193 -0.00000 83 2S -0.00000 -0.04156 -0.00247 0.00408 -0.00000 84 3S 0.00000 -0.03346 -0.00962 -0.00988 0.00000 85 4PX -0.00062 0.00000 0.00000 -0.00000 -0.00037 86 4PY -0.00000 0.00202 -0.00021 -0.00075 0.00000 87 4PZ 0.00000 -0.00189 0.00180 0.00095 0.00000 88 5 H 1S -0.01941 0.01121 -0.00341 0.00193 -0.01360 89 2S -0.03599 0.02078 -0.00247 0.00408 -0.02573 90 3S -0.02898 0.01673 -0.00962 -0.00988 -0.02154 91 4PX 0.00136 -0.00114 -0.00018 -0.00065 0.00096 92 4PY -0.00114 0.00004 0.00011 0.00037 -0.00077 93 4PZ -0.00164 0.00095 0.00180 0.00095 -0.00117 94 6 H 1S 0.01941 0.01121 -0.00341 0.00193 0.01360 95 2S 0.03599 0.02078 -0.00247 0.00408 0.02573 96 3S 0.02898 0.01673 -0.00962 -0.00988 0.02154 97 4PX 0.00136 0.00114 0.00018 0.00065 0.00096 98 4PY 0.00114 0.00004 0.00011 0.00037 0.00077 99 4PZ 0.00164 0.00095 0.00180 0.00095 0.00117 66 67 68 69 70 66 4PY 0.11439 67 4PZ -0.00000 0.06819 68 5S 0.00000 0.05843 0.05352 69 5PX 0.00000 -0.00000 -0.00000 0.00039 70 5PY 0.00459 0.00000 0.00000 0.00000 0.00039 71 5PZ -0.00000 -0.00257 -0.00241 0.00000 -0.00000 72 6D 0 0.00000 -0.00626 -0.00567 -0.00000 -0.00000 73 6D+1 -0.00000 0.00000 0.00000 -0.00027 0.00000 74 6D-1 -0.00704 0.00000 -0.00000 -0.00000 -0.00027 75 6D+2 0.00002 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 -0.00364 -0.00278 0.00000 -0.00000 78 7D+1 -0.00000 -0.00000 -0.00000 -0.00046 0.00000 79 7D-1 -0.01535 0.00000 -0.00000 -0.00000 -0.00046 80 7D+2 -0.00010 -0.00000 -0.00000 -0.00000 -0.00002 81 7D-2 0.00000 0.00000 0.00000 -0.00002 0.00000 82 4 H 1S -0.01571 -0.00181 0.00146 0.00000 -0.00406 83 2S -0.02971 -0.00131 0.00266 0.00000 -0.00613 84 3S -0.02487 -0.00442 -0.00427 0.00000 -0.00266 85 4PX 0.00000 0.00000 0.00000 -0.00027 -0.00000 86 4PY 0.00140 -0.00001 -0.00059 -0.00000 0.00040 87 4PZ -0.00135 0.00066 0.00078 0.00000 -0.00028 88 5 H 1S 0.00785 -0.00181 0.00146 -0.00352 0.00203 89 2S 0.01486 -0.00131 0.00266 -0.00531 0.00306 90 3S 0.01244 -0.00442 -0.00427 -0.00231 0.00133 91 4PX -0.00077 -0.00001 -0.00051 0.00023 -0.00029 92 4PY 0.00007 0.00001 0.00030 -0.00029 -0.00010 93 4PZ 0.00068 0.00066 0.00078 -0.00025 0.00014 94 6 H 1S 0.00785 -0.00181 0.00146 0.00352 0.00203 95 2S 0.01486 -0.00131 0.00266 0.00531 0.00306 96 3S 0.01244 -0.00442 -0.00427 0.00231 0.00133 97 4PX 0.00077 0.00001 0.00051 0.00023 0.00029 98 4PY 0.00007 0.00001 0.00030 0.00029 -0.00010 99 4PZ 0.00068 0.00066 0.00078 0.00025 0.00014 71 72 73 74 75 71 5PZ 0.00046 72 6D 0 0.00018 0.00087 73 6D+1 -0.00000 0.00000 0.00043 74 6D-1 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 0.00025 0.00038 -0.00000 -0.00000 0.00000 78 7D+1 0.00000 -0.00000 0.00095 -0.00000 -0.00000 79 7D-1 0.00000 -0.00000 0.00000 0.00095 -0.00000 80 7D+2 -0.00000 0.00000 0.00000 0.00001 -0.00000 81 7D-2 -0.00000 -0.00000 0.00001 -0.00000 0.00000 82 4 H 1S -0.00223 0.00025 -0.00000 0.00076 -0.00003 83 2S -0.00293 0.00022 0.00000 0.00154 -0.00005 84 3S -0.00030 0.00061 -0.00000 0.00143 -0.00002 85 4PX -0.00000 0.00000 0.00001 -0.00000 0.00000 86 4PY 0.00037 0.00002 0.00000 -0.00007 0.00000 87 4PZ 0.00010 -0.00014 -0.00000 0.00007 -0.00000 88 5 H 1S -0.00223 0.00025 0.00066 -0.00038 0.00002 89 2S -0.00293 0.00022 0.00133 -0.00077 0.00003 90 3S -0.00030 0.00061 0.00124 -0.00072 0.00001 91 4PX 0.00032 0.00001 -0.00005 0.00003 -0.00000 92 4PY -0.00019 -0.00001 0.00003 -0.00001 -0.00000 93 4PZ 0.00010 -0.00014 0.00006 -0.00003 0.00000 94 6 H 1S -0.00223 0.00025 -0.00066 -0.00038 0.00002 95 2S -0.00293 0.00022 -0.00133 -0.00077 0.00003 96 3S -0.00030 0.00061 -0.00124 -0.00072 0.00001 97 4PX -0.00032 -0.00001 -0.00005 -0.00003 0.00000 98 4PY -0.00019 -0.00001 -0.00003 -0.00001 -0.00000 99 4PZ 0.00010 -0.00014 -0.00006 -0.00003 0.00000 76 77 78 79 80 76 6D-2 0.00000 77 7D 0 0.00000 0.00033 78 7D+1 -0.00000 0.00000 0.00218 79 7D-1 -0.00000 -0.00000 0.00000 0.00218 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 82 4 H 1S -0.00000 -0.00012 0.00000 -0.00050 0.00023 83 2S -0.00000 -0.00025 0.00000 0.00024 0.00033 84 3S 0.00000 -0.00003 0.00000 0.00208 0.00013 85 4PX -0.00000 -0.00000 -0.00014 -0.00000 -0.00000 86 4PY 0.00000 0.00001 -0.00000 0.00007 -0.00002 87 4PZ -0.00000 0.00005 0.00000 0.00001 0.00002 88 5 H 1S -0.00003 -0.00012 -0.00043 0.00025 -0.00011 89 2S -0.00004 -0.00025 0.00021 -0.00012 -0.00017 90 3S -0.00002 -0.00003 0.00180 -0.00104 -0.00006 91 4PX 0.00000 0.00001 0.00002 -0.00009 0.00002 92 4PY -0.00000 -0.00001 -0.00009 -0.00009 0.00001 93 4PZ -0.00000 0.00005 0.00001 -0.00000 -0.00001 94 6 H 1S 0.00003 -0.00012 0.00043 0.00025 -0.00011 95 2S 0.00004 -0.00025 -0.00021 -0.00012 -0.00017 96 3S 0.00002 -0.00003 -0.00180 -0.00104 -0.00006 97 4PX 0.00000 -0.00001 0.00002 0.00009 -0.00002 98 4PY 0.00000 -0.00001 0.00009 -0.00009 0.00001 99 4PZ 0.00000 0.00005 -0.00001 -0.00000 -0.00001 81 82 83 84 85 81 7D-2 0.00000 82 4 H 1S 0.00000 0.08178 83 2S 0.00000 0.11469 0.16192 84 3S -0.00000 0.03226 0.04781 0.02015 85 4PX 0.00002 0.00000 0.00000 -0.00000 0.00031 86 4PY -0.00000 -0.00991 -0.01365 -0.00315 0.00000 87 4PZ 0.00000 0.00407 0.00586 0.00172 -0.00000 88 5 H 1S 0.00020 -0.00701 -0.01436 -0.01430 0.00366 89 2S 0.00029 -0.01436 -0.02629 -0.02142 0.00527 90 3S 0.00011 -0.01430 -0.02142 -0.00802 0.00182 91 4PX -0.00001 0.00088 0.00190 0.00216 -0.00024 92 4PY 0.00002 0.00371 0.00499 0.00086 0.00031 93 4PZ 0.00001 -0.00193 -0.00289 -0.00149 0.00025 94 6 H 1S -0.00020 -0.00701 -0.01436 -0.01430 -0.00366 95 2S -0.00029 -0.01436 -0.02629 -0.02142 -0.00527 96 3S -0.00011 -0.01430 -0.02142 -0.00802 -0.00182 97 4PX -0.00001 -0.00088 -0.00190 -0.00216 -0.00024 98 4PY -0.00002 0.00371 0.00499 0.00086 -0.00031 99 4PZ -0.00001 -0.00193 -0.00289 -0.00149 -0.00025 86 87 88 89 90 86 4PY 0.00132 87 4PZ -0.00045 0.00042 88 5 H 1S -0.00109 -0.00193 0.08178 89 2S -0.00085 -0.00289 0.11469 0.16192 90 3S 0.00144 -0.00149 0.03226 0.04781 0.02015 91 4PX 0.00021 0.00025 -0.00858 -0.01182 -0.00272 92 4PY -0.00054 0.00014 0.00495 0.00682 0.00157 93 4PZ 0.00014 0.00002 0.00407 0.00586 0.00172 94 6 H 1S -0.00109 -0.00193 -0.00701 -0.01436 -0.01430 95 2S -0.00085 -0.00289 -0.01436 -0.02629 -0.02142 96 3S 0.00144 -0.00149 -0.01430 -0.02142 -0.00802 97 4PX -0.00021 -0.00025 0.00278 0.00338 -0.00034 98 4PY -0.00054 0.00014 -0.00262 -0.00414 -0.00230 99 4PZ 0.00014 0.00002 -0.00193 -0.00289 -0.00149 91 92 93 94 95 91 4PX 0.00107 92 4PY -0.00044 0.00056 93 4PZ -0.00039 0.00023 0.00042 94 6 H 1S -0.00278 -0.00262 -0.00193 0.08178 95 2S -0.00338 -0.00414 -0.00289 0.11469 0.16192 96 3S 0.00034 -0.00230 -0.00149 0.03226 0.04781 97 4PX -0.00069 -0.00005 -0.00000 0.00858 0.01182 98 4PY 0.00005 -0.00009 -0.00028 0.00495 0.00682 99 4PZ 0.00000 -0.00028 0.00002 0.00407 0.00586 96 97 98 99 96 3S 0.02015 97 4PX 0.00272 0.00107 98 4PY 0.00157 0.00044 0.00056 99 4PZ 0.00172 0.00039 0.00023 0.00042 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 0.65754 2 2S 0.49015 0.48557 3 2PX 0.00000 0.00000 0.08939 4 2PY 0.00000 0.00000 -0.00000 0.08939 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.07523 6 3S -0.02376 -0.05428 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07771 -0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07771 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06758 10 4S -0.01029 -0.01752 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.01760 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.01760 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.01296 14 5S -0.00333 -0.00538 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00042 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00042 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00029 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 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 29 2S 0.00000 -0.00000 0.00000 0.00000 -0.00002 30 2PX 0.00000 0.00000 0.00002 -0.00000 0.00000 31 2PY 0.00000 0.00000 -0.00000 0.00002 0.00000 32 2PZ -0.00002 -0.00001 0.00000 0.00000 0.00169 33 3S -0.00023 -0.00040 0.00000 0.00000 0.00723 34 3PX 0.00000 0.00000 0.00049 0.00000 0.00000 35 3PY 0.00000 0.00000 -0.00000 0.00049 0.00000 36 3PZ -0.00097 -0.00171 0.00000 0.00000 0.01512 37 4S -0.00108 -0.00132 0.00000 0.00000 0.00601 38 4PX 0.00000 0.00000 -0.00026 -0.00000 0.00000 39 4PY 0.00000 0.00000 -0.00000 -0.00026 0.00000 40 4PZ 0.00043 -0.00051 0.00000 0.00000 0.00363 41 5S 0.00195 0.00332 0.00000 0.00000 0.00044 42 5PX 0.00000 0.00000 -0.00014 0.00000 0.00000 43 5PY 0.00000 0.00000 -0.00000 -0.00014 0.00000 44 5PZ 0.00076 0.00119 0.00000 0.00000 -0.00008 45 6D 0 -0.00001 -0.00001 0.00000 0.00000 0.00019 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 -0.00111 -0.00138 0.00000 0.00000 0.00110 51 7D+1 0.00000 0.00000 0.00214 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00214 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 N 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 -0.00001 64 4S 0.00002 0.00000 0.00000 0.00000 0.00011 65 4PX 0.00000 0.00000 -0.00004 -0.00000 0.00000 66 4PY 0.00000 0.00000 -0.00000 -0.00004 0.00000 67 4PZ 0.00005 0.00005 0.00000 0.00000 -0.00031 68 5S 0.00007 -0.00002 0.00000 0.00000 0.00022 69 5PX 0.00000 0.00000 -0.00009 0.00000 0.00000 70 5PY 0.00000 0.00000 -0.00000 -0.00009 0.00000 71 5PZ 0.00005 0.00001 0.00000 0.00000 -0.00018 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 0.00001 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 82 4 H 1S -0.00022 -0.00031 -0.00000 0.00721 0.00094 83 2S -0.00203 -0.00353 0.00000 0.01724 0.00204 84 3S 0.00041 0.00054 0.00000 0.00229 0.00020 85 4PX -0.00000 0.00000 0.00048 -0.00000 -0.00000 86 4PY -0.00048 -0.00074 0.00000 0.00186 0.00050 87 4PZ -0.00005 -0.00008 0.00000 0.00063 0.00012 88 5 H 1S -0.00022 -0.00031 0.00541 0.00180 0.00094 89 2S -0.00203 -0.00353 0.01293 0.00431 0.00204 90 3S 0.00041 0.00054 0.00172 0.00057 0.00020 91 4PX -0.00036 -0.00055 0.00070 0.00082 0.00038 92 4PY -0.00012 -0.00018 0.00082 0.00001 0.00013 93 4PZ -0.00005 -0.00008 0.00047 0.00016 0.00012 94 6 H 1S -0.00022 -0.00031 0.00541 0.00180 0.00094 95 2S -0.00203 -0.00353 0.01293 0.00431 0.00204 96 3S 0.00041 0.00054 0.00172 0.00057 0.00020 97 4PX -0.00036 -0.00055 0.00070 0.00082 0.00038 98 4PY -0.00012 -0.00018 0.00082 0.00001 0.00013 99 4PZ -0.00005 -0.00008 0.00047 0.00016 0.00012 6 7 8 9 10 6 3S 0.39461 7 3PX 0.00000 0.17087 8 3PY 0.00000 0.00000 0.17087 9 3PZ 0.00000 0.00000 0.00000 0.15372 10 4S 0.16633 0.00000 0.00000 0.00000 0.13454 11 4PX 0.00000 0.07223 -0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.07223 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.05469 0.00000 14 5S 0.06230 0.00000 0.00000 0.00000 0.05738 15 5PX 0.00000 0.00221 0.00000 0.00000 0.00000 16 5PY 0.00000 -0.00000 0.00221 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 -0.00151 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 C 1S -0.00030 0.00000 0.00000 -0.00167 0.00035 29 2S -0.00047 0.00000 0.00000 -0.00289 0.00010 30 2PX 0.00000 0.00058 0.00000 0.00000 0.00000 31 2PY 0.00000 -0.00000 0.00058 0.00000 0.00000 32 2PZ 0.00456 0.00000 0.00000 0.01584 0.00022 33 3S 0.01179 0.00000 0.00000 0.04342 0.00713 34 3PX 0.00000 0.00373 0.00000 0.00000 0.00000 35 3PY 0.00000 -0.00000 0.00373 0.00000 0.00000 36 3PZ 0.02699 0.00000 0.00000 0.05388 0.00138 37 4S 0.00702 0.00000 0.00000 0.03008 -0.00007 38 4PX 0.00000 -0.00025 -0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 -0.00025 0.00000 0.00000 40 4PZ 0.02283 0.00000 0.00000 0.01257 -0.00379 41 5S -0.04282 0.00000 0.00000 0.00225 -0.03817 42 5PX 0.00000 -0.00064 -0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 -0.00064 0.00000 0.00000 44 5PZ -0.01233 0.00000 0.00000 -0.00047 -0.00937 45 6D 0 0.00047 0.00000 0.00000 0.00060 0.00010 46 6D+1 0.00000 0.00047 -0.00000 0.00000 0.00000 47 6D-1 0.00000 -0.00000 0.00047 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 0.00377 0.00000 0.00000 0.00186 0.00038 51 7D+1 0.00000 0.00747 -0.00000 0.00000 0.00000 52 7D-1 0.00000 -0.00000 0.00747 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 N 1S 0.00000 0.00000 0.00000 0.00000 0.00014 56 2S 0.00000 0.00000 0.00000 0.00000 0.00014 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 -0.00002 0.00013 60 3S -0.00001 0.00000 0.00000 -0.00014 -0.00085 61 3PX 0.00000 -0.00001 -0.00000 0.00000 0.00000 62 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 63 3PZ -0.00011 0.00000 0.00000 -0.00052 0.00096 64 4S 0.00096 0.00000 0.00000 0.00089 -0.00387 65 4PX 0.00000 -0.00022 -0.00000 0.00000 0.00000 66 4PY 0.00000 -0.00000 -0.00022 0.00000 0.00000 67 4PZ -0.00073 0.00000 0.00000 -0.00213 0.00290 68 5S 0.00317 0.00000 0.00000 0.00138 -0.00111 69 5PX 0.00000 -0.00053 0.00000 0.00000 0.00000 70 5PY 0.00000 -0.00000 -0.00053 0.00000 0.00000 71 5PZ 0.00132 0.00000 0.00000 -0.00093 0.00181 72 6D 0 -0.00000 0.00000 0.00000 -0.00001 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 0.00003 0.00000 0.00000 0.00012 0.00006 78 7D+1 0.00000 0.00004 -0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00004 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 82 4 H 1S 0.01451 -0.00000 0.03608 0.00462 0.01380 83 2S 0.04101 -0.00000 0.06622 0.00775 0.03765 84 3S -0.00357 0.00000 0.01083 0.00100 -0.00010 85 4PX -0.00000 0.00195 0.00000 0.00000 0.00000 86 4PY 0.00543 -0.00000 0.00322 0.00114 0.00197 87 4PZ 0.00061 -0.00000 0.00146 0.00072 0.00011 88 5 H 1S 0.01451 0.02706 0.00902 0.00462 0.01380 89 2S 0.04101 0.04967 0.01656 0.00775 0.03765 90 3S -0.00357 0.00812 0.00271 0.00100 -0.00010 91 4PX 0.00407 0.00099 0.00191 0.00085 0.00148 92 4PY 0.00136 0.00191 0.00036 0.00028 0.00049 93 4PZ 0.00061 0.00110 0.00037 0.00072 0.00011 94 6 H 1S 0.01451 0.02706 0.00902 0.00462 0.01380 95 2S 0.04101 0.04967 0.01656 0.00775 0.03765 96 3S -0.00357 0.00812 0.00271 0.00100 -0.00010 97 4PX 0.00407 0.00099 0.00191 0.00085 0.00148 98 4PY 0.00136 0.00191 0.00036 0.00028 0.00049 99 4PZ 0.00061 0.00110 0.00037 0.00072 0.00011 11 12 13 14 15 11 4PX 0.07152 12 4PY 0.00000 0.07152 13 4PZ 0.00000 0.00000 0.04753 14 5S 0.00000 0.00000 0.00000 0.16059 15 5PX 0.00418 0.00000 0.00000 0.00000 0.00166 16 5PY -0.00000 0.00418 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 -0.00458 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 C 1S 0.00000 0.00000 -0.00154 0.00216 0.00000 29 2S 0.00000 0.00000 -0.00336 0.00309 0.00000 30 2PX 0.00073 -0.00000 0.00000 0.00000 -0.00034 31 2PY -0.00000 0.00073 0.00000 0.00000 -0.00000 32 2PZ 0.00000 0.00000 0.00357 0.00092 0.00000 33 3S 0.00000 0.00000 0.04216 -0.03220 0.00000 34 3PX 0.00396 -0.00000 0.00000 0.00000 -0.00195 35 3PY 0.00000 0.00396 0.00000 0.00000 0.00000 36 3PZ 0.00000 0.00000 0.01189 0.00500 0.00000 37 4S 0.00000 0.00000 0.03603 -0.05648 0.00000 38 4PX -0.00069 -0.00000 0.00000 0.00000 -0.00447 39 4PY 0.00000 -0.00069 0.00000 0.00000 0.00000 40 4PZ 0.00000 0.00000 0.00172 0.01498 0.00000 41 5S 0.00000 0.00000 0.00802 -0.14127 0.00000 42 5PX -0.00133 -0.00000 0.00000 0.00000 -0.00202 43 5PY 0.00000 -0.00133 0.00000 0.00000 0.00000 44 5PZ 0.00000 0.00000 -0.00199 -0.02327 0.00000 45 6D 0 0.00000 0.00000 -0.00000 -0.00001 0.00000 46 6D+1 0.00023 -0.00000 0.00000 0.00000 0.00001 47 6D-1 0.00000 0.00023 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 -0.00045 0.00017 0.00000 51 7D+1 0.00449 0.00000 0.00000 0.00000 0.00021 52 7D-1 0.00000 0.00449 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 N 1S 0.00000 0.00000 0.00025 -0.00082 0.00000 56 2S 0.00000 0.00000 0.00030 -0.00128 0.00000 57 2PX -0.00004 0.00000 0.00000 0.00000 -0.00014 58 2PY -0.00000 -0.00004 0.00000 0.00000 -0.00000 59 2PZ 0.00000 0.00000 -0.00030 -0.00137 0.00000 60 3S 0.00000 0.00000 -0.00307 0.01799 0.00000 61 3PX -0.00029 0.00000 0.00000 0.00000 -0.00089 62 3PY -0.00000 -0.00029 0.00000 0.00000 0.00000 63 3PZ 0.00000 0.00000 -0.00165 -0.00810 0.00000 64 4S 0.00000 0.00000 -0.00252 0.06684 0.00000 65 4PX -0.00081 0.00000 0.00000 0.00000 -0.00252 66 4PY -0.00000 -0.00081 0.00000 0.00000 -0.00000 67 4PZ 0.00000 0.00000 -0.00118 -0.01725 0.00000 68 5S 0.00000 0.00000 0.00051 0.03759 0.00000 69 5PX -0.00113 -0.00000 0.00000 0.00000 -0.00040 70 5PY 0.00000 -0.00113 0.00000 0.00000 -0.00000 71 5PZ 0.00000 0.00000 -0.00126 0.00334 0.00000 72 6D 0 0.00000 0.00000 -0.00003 -0.00002 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 0.00016 -0.00012 0.00000 78 7D+1 0.00015 0.00000 0.00000 0.00000 -0.00007 79 7D-1 -0.00000 0.00015 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 82 4 H 1S -0.00000 0.02272 0.00302 0.00630 0.00000 83 2S -0.00000 0.05512 0.00663 0.02039 -0.00000 84 3S -0.00000 0.01492 0.00104 -0.00335 0.00000 85 4PX 0.00130 0.00000 0.00000 0.00000 0.00005 86 4PY 0.00000 -0.00015 0.00034 0.00033 0.00000 87 4PZ 0.00000 0.00040 0.00043 0.00002 -0.00000 88 5 H 1S 0.01704 0.00568 0.00302 0.00630 0.00070 89 2S 0.04134 0.01378 0.00663 0.02039 0.00246 90 3S 0.01119 0.00373 0.00104 -0.00335 0.00165 91 4PX -0.00032 0.00053 0.00026 0.00025 -0.00004 92 4PY 0.00053 0.00041 0.00009 0.00008 0.00001 93 4PZ 0.00030 0.00010 0.00043 0.00002 0.00000 94 6 H 1S 0.01704 0.00568 0.00302 0.00630 0.00070 95 2S 0.04134 0.01378 0.00663 0.02039 0.00246 96 3S 0.01119 0.00373 0.00104 -0.00335 0.00165 97 4PX -0.00032 0.00053 0.00026 0.00025 -0.00004 98 4PY 0.00053 0.00041 0.00009 0.00008 0.00001 99 4PZ 0.00030 0.00010 0.00043 0.00002 0.00000 16 17 18 19 20 16 5PY 0.00166 17 5PZ 0.00000 0.00954 18 6D 0 0.00000 0.00000 0.00064 19 6D+1 0.00000 0.00000 0.00000 0.00016 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00016 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 0.00030 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00020 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00020 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 C 1S 0.00000 0.00063 -0.00002 0.00000 0.00000 29 2S 0.00000 0.00093 -0.00002 0.00000 0.00000 30 2PX -0.00000 0.00000 0.00000 0.00004 -0.00000 31 2PY -0.00034 0.00000 0.00000 0.00000 0.00004 32 2PZ 0.00000 -0.00015 0.00046 0.00000 0.00000 33 3S 0.00000 -0.00943 0.00104 0.00000 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00031 -0.00000 35 3PY -0.00195 0.00000 0.00000 -0.00000 0.00031 36 3PZ 0.00000 -0.00088 0.00144 0.00000 0.00000 37 4S 0.00000 -0.01319 0.00030 0.00000 0.00000 38 4PX -0.00000 0.00000 0.00000 0.00018 0.00000 39 4PY -0.00447 0.00000 0.00000 -0.00000 0.00018 40 4PZ 0.00000 -0.00333 -0.00000 0.00000 0.00000 41 5S 0.00000 -0.01998 0.00001 0.00000 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00001 -0.00000 43 5PY -0.00202 0.00000 0.00000 0.00000 0.00001 44 5PZ 0.00000 0.00659 -0.00000 0.00000 0.00000 45 6D 0 0.00000 0.00001 0.00004 0.00000 0.00000 46 6D+1 0.00000 0.00000 0.00000 -0.00002 -0.00000 47 6D-1 0.00001 0.00000 0.00000 -0.00000 -0.00002 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 -0.00010 0.00003 0.00000 0.00000 51 7D+1 0.00000 0.00000 0.00000 -0.00013 -0.00000 52 7D-1 0.00021 0.00000 0.00000 -0.00000 -0.00013 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 N 1S 0.00000 -0.00045 0.00000 0.00000 0.00000 56 2S 0.00000 -0.00069 -0.00000 0.00000 0.00000 57 2PX -0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY -0.00014 0.00000 0.00000 0.00000 0.00000 59 2PZ 0.00000 -0.00038 -0.00000 0.00000 0.00000 60 3S 0.00000 0.00888 -0.00000 0.00000 0.00000 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY -0.00089 0.00000 0.00000 0.00000 0.00000 63 3PZ 0.00000 -0.00209 -0.00000 0.00000 0.00000 64 4S 0.00000 0.02936 0.00000 0.00000 0.00000 65 4PX 0.00000 0.00000 0.00000 0.00003 0.00000 66 4PY -0.00252 0.00000 0.00000 0.00000 0.00003 67 4PZ 0.00000 -0.00331 -0.00002 0.00000 0.00000 68 5S 0.00000 0.01204 0.00001 0.00000 0.00000 69 5PX -0.00000 0.00000 0.00000 0.00000 -0.00000 70 5PY -0.00040 0.00000 0.00000 -0.00000 0.00000 71 5PZ 0.00000 0.00021 -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 -0.00007 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 82 4 H 1S 0.00093 -0.00038 0.00013 0.00000 0.00026 83 2S 0.00328 -0.00113 0.00011 0.00000 0.00025 84 3S 0.00220 0.00018 0.00000 0.00000 0.00002 85 4PX -0.00000 0.00000 -0.00000 0.00001 0.00000 86 4PY -0.00005 -0.00002 0.00001 0.00000 0.00004 87 4PZ 0.00001 0.00003 -0.00004 -0.00000 -0.00002 88 5 H 1S 0.00023 -0.00038 0.00013 0.00020 0.00007 89 2S 0.00082 -0.00113 0.00011 0.00019 0.00006 90 3S 0.00055 0.00018 0.00000 0.00001 0.00000 91 4PX 0.00001 -0.00001 0.00001 0.00002 0.00002 92 4PY 0.00002 -0.00000 0.00000 0.00002 0.00000 93 4PZ 0.00000 0.00003 -0.00004 -0.00001 -0.00000 94 6 H 1S 0.00023 -0.00038 0.00013 0.00020 0.00007 95 2S 0.00082 -0.00113 0.00011 0.00019 0.00006 96 3S 0.00055 0.00018 0.00000 0.00001 0.00000 97 4PX 0.00001 -0.00001 0.00001 0.00002 0.00002 98 4PY 0.00002 -0.00000 0.00000 0.00002 0.00000 99 4PZ 0.00000 0.00003 -0.00004 -0.00001 -0.00000 21 22 23 24 25 21 6D+2 0.00029 22 6D-2 -0.00000 0.00029 23 7D 0 0.00000 0.00000 0.00069 24 7D+1 0.00000 0.00000 0.00000 0.00154 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00154 26 7D+2 0.00004 0.00000 0.00000 0.00000 0.00000 27 7D-2 -0.00000 0.00004 0.00000 0.00000 0.00000 28 2 C 1S 0.00000 0.00000 -0.00062 0.00000 0.00000 29 2S 0.00000 -0.00000 -0.00098 0.00000 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00165 0.00000 31 2PY 0.00000 0.00000 0.00000 -0.00000 0.00165 32 2PZ -0.00000 0.00000 0.00101 0.00000 0.00000 33 3S -0.00000 0.00000 0.00546 0.00000 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00621 -0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00621 36 3PZ -0.00000 -0.00000 0.00168 0.00000 0.00000 37 4S -0.00000 -0.00000 0.00197 0.00000 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00395 -0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00395 40 4PZ -0.00000 0.00000 -0.00037 0.00000 0.00000 41 5S 0.00000 -0.00000 0.00009 0.00000 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00026 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00026 44 5PZ -0.00000 -0.00000 -0.00007 0.00000 0.00000 45 6D 0 -0.00000 0.00000 0.00002 0.00000 0.00000 46 6D+1 0.00000 0.00000 0.00000 -0.00019 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00019 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 -0.00005 0.00000 0.00000 51 7D+1 0.00000 0.00000 0.00000 -0.00067 -0.00000 52 7D-1 0.00000 0.00000 0.00000 -0.00000 -0.00067 53 7D+2 0.00001 -0.00000 -0.00000 0.00000 0.00000 54 7D-2 -0.00000 0.00001 -0.00000 0.00000 0.00000 55 3 N 1S 0.00000 0.00000 0.00001 0.00000 0.00000 56 2S 0.00000 -0.00000 0.00001 0.00000 0.00000 57 2PX 0.00000 0.00000 0.00000 0.00002 -0.00000 58 2PY 0.00000 0.00000 0.00000 0.00000 0.00002 59 2PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 60 3S 0.00000 -0.00000 -0.00022 0.00000 0.00000 61 3PX 0.00000 0.00000 0.00000 0.00030 0.00000 62 3PY 0.00000 0.00000 0.00000 -0.00000 0.00030 63 3PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 64 4S 0.00000 -0.00000 -0.00048 0.00000 0.00000 65 4PX 0.00000 0.00000 0.00000 0.00137 0.00000 66 4PY 0.00000 0.00000 0.00000 -0.00000 0.00137 67 4PZ -0.00000 0.00000 0.00016 0.00000 0.00000 68 5S -0.00000 0.00000 -0.00003 0.00000 0.00000 69 5PX 0.00000 0.00000 0.00000 0.00007 -0.00000 70 5PY 0.00000 0.00000 0.00000 -0.00000 0.00007 71 5PZ -0.00000 -0.00000 -0.00002 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 0.00014 -0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00014 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 82 4 H 1S 0.00064 -0.00000 0.00024 0.00000 0.00071 83 2S 0.00058 0.00000 0.00028 0.00000 0.00107 84 3S 0.00003 -0.00000 0.00003 0.00000 0.00020 85 4PX 0.00000 -0.00006 -0.00000 0.00002 -0.00000 86 4PY 0.00006 -0.00000 -0.00002 0.00000 0.00003 87 4PZ 0.00004 -0.00000 -0.00007 0.00000 -0.00008 88 5 H 1S 0.00016 0.00048 0.00024 0.00053 0.00018 89 2S 0.00015 0.00044 0.00028 0.00080 0.00027 90 3S 0.00001 0.00002 0.00003 0.00015 0.00005 91 4PX -0.00001 0.00004 -0.00002 0.00001 0.00002 92 4PY -0.00002 -0.00001 -0.00001 0.00002 0.00000 93 4PZ 0.00001 0.00003 -0.00007 -0.00006 -0.00002 94 6 H 1S 0.00016 0.00048 0.00024 0.00053 0.00018 95 2S 0.00015 0.00044 0.00028 0.00080 0.00027 96 3S 0.00001 0.00002 0.00003 0.00015 0.00005 97 4PX -0.00001 0.00004 -0.00002 0.00001 0.00002 98 4PY -0.00002 -0.00001 -0.00001 0.00002 0.00000 99 4PZ 0.00001 0.00003 -0.00007 -0.00006 -0.00002 26 27 28 29 30 26 7D+2 0.00005 27 7D-2 0.00000 0.00005 28 2 C 1S 0.00000 0.00000 0.66019 29 2S -0.00000 -0.00000 0.49466 0.49444 30 2PX 0.00000 0.00000 0.00000 0.00000 0.07394 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 -0.02792 -0.06429 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.06782 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 -0.00331 -0.01179 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.01568 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 -0.00297 -0.00458 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00099 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 0.00001 0.00000 -0.00000 0.00000 0.00000 54 7D-2 -0.00000 0.00001 0.00000 0.00000 0.00000 55 3 N 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 0.00090 58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PZ -0.00000 -0.00000 -0.00018 -0.00015 0.00000 60 3S 0.00000 0.00000 -0.00069 -0.00105 0.00000 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00954 62 3PY 0.00000 0.00000 0.00000 0.00000 -0.00000 63 3PZ 0.00000 0.00000 -0.00417 -0.00730 0.00000 64 4S -0.00000 0.00000 -0.00337 -0.00203 0.00000 65 4PX 0.00000 0.00000 0.00000 0.00000 0.01184 66 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4PZ 0.00000 -0.00000 -0.00678 -0.00987 0.00000 68 5S -0.00000 -0.00000 0.00018 0.00128 0.00000 69 5PX 0.00000 0.00000 0.00000 0.00000 0.00019 70 5PY 0.00000 0.00000 0.00000 0.00000 -0.00000 71 5PZ -0.00000 0.00000 0.00024 0.00040 0.00000 72 6D 0 0.00000 -0.00000 -0.00006 -0.00007 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00026 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 -0.00159 -0.00212 0.00000 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00328 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 82 4 H 1S 0.00051 0.00000 0.00000 0.00000 0.00000 83 2S 0.00061 0.00000 0.00001 0.00002 0.00000 84 3S 0.00004 -0.00000 0.00008 0.00012 0.00000 85 4PX 0.00000 -0.00005 -0.00000 -0.00000 0.00000 86 4PY -0.00001 -0.00000 0.00000 0.00000 0.00000 87 4PZ 0.00001 0.00000 -0.00000 -0.00000 0.00000 88 5 H 1S 0.00013 0.00038 0.00000 0.00000 0.00000 89 2S 0.00015 0.00046 0.00001 0.00002 -0.00003 90 3S 0.00001 0.00003 0.00008 0.00012 -0.00021 91 4PX -0.00003 0.00000 0.00000 0.00000 -0.00000 92 4PY -0.00002 -0.00003 0.00000 0.00000 0.00000 93 4PZ 0.00000 0.00001 -0.00000 -0.00000 -0.00000 94 6 H 1S 0.00013 0.00038 0.00000 0.00000 0.00000 95 2S 0.00015 0.00046 0.00001 0.00002 -0.00003 96 3S 0.00001 0.00003 0.00008 0.00012 -0.00021 97 4PX -0.00003 0.00000 0.00000 0.00000 -0.00000 98 4PY -0.00002 -0.00003 0.00000 0.00000 0.00000 99 4PZ 0.00000 0.00001 -0.00000 -0.00000 -0.00000 31 32 33 34 35 31 2PY 0.07394 32 2PZ 0.00000 0.10830 33 3S 0.00000 0.00000 0.47807 34 3PX -0.00000 0.00000 0.00000 0.15716 35 3PY 0.06782 0.00000 0.00000 0.00000 0.15716 36 3PZ 0.00000 0.08868 0.00000 0.00000 0.00000 37 4S 0.00000 0.00000 0.20340 0.00000 0.00000 38 4PX -0.00000 0.00000 0.00000 0.06775 -0.00000 39 4PY 0.01568 0.00000 0.00000 0.00000 0.06775 40 4PZ 0.00000 0.01487 0.00000 0.00000 0.00000 41 5S 0.00000 0.00000 0.05331 0.00000 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00569 -0.00000 43 5PY 0.00099 0.00000 0.00000 -0.00000 0.00569 44 5PZ 0.00000 -0.00052 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 N 1S 0.00000 -0.00017 -0.00060 0.00000 0.00000 56 2S 0.00000 -0.00021 -0.00102 0.00000 0.00000 57 2PX 0.00000 0.00000 0.00000 0.00848 -0.00000 58 2PY 0.00090 0.00000 0.00000 -0.00000 0.00848 59 2PZ 0.00000 0.00711 0.01692 0.00000 0.00000 60 3S 0.00000 0.01234 0.01695 0.00000 0.00000 61 3PX 0.00000 0.00000 0.00000 0.04329 -0.00000 62 3PY 0.00954 0.00000 0.00000 0.00000 0.04329 63 3PZ 0.00000 0.03144 0.07726 0.00000 0.00000 64 4S 0.00000 -0.00412 -0.04615 0.00000 0.00000 65 4PX 0.00000 0.00000 0.00000 0.05316 0.00000 66 4PY 0.01184 0.00000 0.00000 0.00000 0.05316 67 4PZ 0.00000 0.00420 0.06197 0.00000 0.00000 68 5S 0.00000 -0.00165 -0.03462 0.00000 0.00000 69 5PX 0.00000 0.00000 0.00000 0.00104 -0.00000 70 5PY 0.00019 0.00000 0.00000 0.00000 0.00104 71 5PZ 0.00000 -0.00003 -0.00416 0.00000 0.00000 72 6D 0 0.00000 0.00129 0.00129 0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00098 0.00000 74 6D-1 0.00026 0.00000 0.00000 0.00000 0.00098 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 0.00035 0.00457 0.00000 0.00000 78 7D+1 0.00000 0.00000 0.00000 0.00921 -0.00000 79 7D-1 0.00328 0.00000 0.00000 0.00000 0.00921 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 82 4 H 1S 0.00000 -0.00000 -0.00006 0.00000 0.00001 83 2S -0.00004 -0.00014 -0.00116 0.00000 -0.00031 84 3S -0.00028 -0.00039 -0.00137 0.00000 -0.00158 85 4PX -0.00000 -0.00000 0.00000 0.00001 0.00000 86 4PY 0.00000 -0.00000 -0.00003 -0.00000 0.00000 87 4PZ -0.00000 0.00001 0.00009 -0.00000 -0.00001 88 5 H 1S 0.00000 -0.00000 -0.00006 0.00001 0.00000 89 2S -0.00001 -0.00014 -0.00116 -0.00023 -0.00008 90 3S -0.00007 -0.00039 -0.00137 -0.00118 -0.00039 91 4PX 0.00000 -0.00000 -0.00002 -0.00000 0.00000 92 4PY 0.00000 -0.00000 -0.00001 0.00000 0.00000 93 4PZ -0.00000 0.00001 0.00009 -0.00001 -0.00000 94 6 H 1S 0.00000 -0.00000 -0.00006 0.00001 0.00000 95 2S -0.00001 -0.00014 -0.00116 -0.00023 -0.00008 96 3S -0.00007 -0.00039 -0.00137 -0.00118 -0.00039 97 4PX 0.00000 -0.00000 -0.00002 -0.00000 0.00000 98 4PY 0.00000 -0.00000 -0.00001 0.00000 0.00000 99 4PZ -0.00000 0.00001 0.00009 -0.00001 -0.00000 36 37 38 39 40 36 3PZ 0.18571 37 4S 0.00000 0.16916 38 4PX 0.00000 0.00000 0.06997 39 4PY 0.00000 0.00000 0.00000 0.06997 40 4PZ 0.06024 0.00000 0.00000 0.00000 0.06116 41 5S 0.00000 0.08164 0.00000 0.00000 0.00000 42 5PX 0.00000 0.00000 0.01131 -0.00000 0.00000 43 5PY 0.00000 0.00000 -0.00000 0.01131 0.00000 44 5PZ -0.00292 0.00000 0.00000 0.00000 -0.01026 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 N 1S -0.00213 0.00054 0.00000 0.00000 0.00398 56 2S -0.00359 0.00138 0.00000 0.00000 0.00458 57 2PX 0.00000 0.00000 0.00618 0.00000 0.00000 58 2PY 0.00000 0.00000 -0.00000 0.00618 0.00000 59 2PZ 0.02187 0.00571 0.00000 0.00000 0.00162 60 3S 0.04031 -0.02831 0.00000 0.00000 -0.01945 61 3PX 0.00000 0.00000 0.03346 0.00000 0.00000 62 3PY 0.00000 0.00000 -0.00000 0.03346 0.00000 63 3PZ 0.05998 0.02797 0.00000 0.00000 0.00362 64 4S -0.02314 -0.10199 0.00000 0.00000 -0.07664 65 4PX 0.00000 0.00000 0.05806 -0.00000 0.00000 66 4PY 0.00000 0.00000 0.00000 0.05806 0.00000 67 4PZ 0.00831 0.03554 0.00000 0.00000 -0.00608 68 5S -0.00813 -0.04228 0.00000 0.00000 -0.01644 69 5PX 0.00000 0.00000 0.00223 -0.00000 0.00000 70 5PY 0.00000 0.00000 -0.00000 0.00223 0.00000 71 5PZ -0.00022 -0.00418 0.00000 0.00000 -0.00009 72 6D 0 0.00114 0.00012 0.00000 0.00000 -0.00010 73 6D+1 0.00000 0.00000 0.00025 -0.00000 0.00000 74 6D-1 0.00000 0.00000 -0.00000 0.00025 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 0.00011 0.00077 0.00000 0.00000 -0.00014 78 7D+1 0.00000 0.00000 0.00348 0.00000 0.00000 79 7D-1 0.00000 0.00000 -0.00000 0.00348 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 82 4 H 1S -0.00013 -0.00105 0.00000 -0.00069 -0.00086 83 2S -0.00123 -0.00462 0.00000 -0.00338 -0.00263 84 3S -0.00214 -0.00202 -0.00000 -0.00411 -0.00337 85 4PX 0.00000 0.00000 -0.00000 -0.00000 -0.00000 86 4PY -0.00002 -0.00014 -0.00000 0.00000 -0.00005 87 4PZ 0.00025 0.00024 0.00000 -0.00009 0.00029 88 5 H 1S -0.00013 -0.00105 -0.00052 -0.00017 -0.00086 89 2S -0.00123 -0.00462 -0.00254 -0.00085 -0.00263 90 3S -0.00214 -0.00202 -0.00308 -0.00103 -0.00337 91 4PX -0.00001 -0.00010 0.00001 -0.00001 -0.00004 92 4PY -0.00000 -0.00003 -0.00001 0.00001 -0.00001 93 4PZ 0.00025 0.00024 -0.00007 -0.00002 0.00029 94 6 H 1S -0.00013 -0.00105 -0.00052 -0.00017 -0.00086 95 2S -0.00123 -0.00462 -0.00254 -0.00085 -0.00263 96 3S -0.00214 -0.00202 -0.00308 -0.00103 -0.00337 97 4PX -0.00001 -0.00010 0.00001 -0.00001 -0.00004 98 4PY -0.00000 -0.00003 -0.00001 0.00001 -0.00001 99 4PZ 0.00025 0.00024 -0.00007 -0.00002 0.00029 41 42 43 44 45 41 5S 0.17635 42 5PX 0.00000 0.00436 43 5PY 0.00000 -0.00000 0.00436 44 5PZ 0.00000 0.00000 0.00000 0.01475 45 6D 0 0.00000 0.00000 0.00000 0.00000 0.00110 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 0.00023 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 N 1S 0.00197 0.00000 0.00000 -0.00062 -0.00012 56 2S 0.00302 0.00000 0.00000 -0.00101 -0.00017 57 2PX 0.00000 0.00060 -0.00000 0.00000 0.00000 58 2PY 0.00000 -0.00000 0.00060 0.00000 0.00000 59 2PZ 0.00165 0.00000 0.00000 0.00054 0.00145 60 3S -0.03971 0.00000 0.00000 0.01365 0.00198 61 3PX 0.00000 0.00375 0.00000 0.00000 0.00000 62 3PY 0.00000 0.00000 0.00375 0.00000 0.00000 63 3PZ 0.00943 0.00000 0.00000 0.00318 0.00239 64 4S -0.14614 0.00000 0.00000 0.03466 0.00001 65 4PX 0.00000 0.00967 0.00000 0.00000 0.00000 66 4PY 0.00000 -0.00000 0.00967 0.00000 0.00000 67 4PZ 0.01773 0.00000 0.00000 0.00697 -0.00011 68 5S -0.07168 0.00000 0.00000 0.01016 -0.00003 69 5PX 0.00000 0.00082 0.00000 0.00000 0.00000 70 5PY 0.00000 0.00000 0.00082 0.00000 0.00000 71 5PZ -0.00251 0.00000 0.00000 -0.00112 0.00001 72 6D 0 0.00001 0.00000 0.00000 0.00001 0.00016 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 0.00005 0.00001 78 7D+1 0.00000 0.00015 -0.00000 0.00000 0.00000 79 7D-1 0.00000 -0.00000 0.00015 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 82 4 H 1S -0.00346 -0.00000 -0.00036 -0.00135 0.00000 83 2S -0.01178 0.00000 -0.00152 -0.00417 -0.00000 84 3S 0.00286 -0.00000 -0.00167 0.00075 -0.00000 85 4PX 0.00000 -0.00001 0.00000 -0.00000 -0.00000 86 4PY -0.00019 -0.00000 0.00002 -0.00007 0.00000 87 4PZ -0.00007 0.00000 -0.00001 0.00000 0.00000 88 5 H 1S -0.00346 -0.00027 -0.00009 -0.00135 0.00000 89 2S -0.01178 -0.00114 -0.00038 -0.00417 -0.00000 90 3S 0.00286 -0.00125 -0.00042 0.00075 -0.00000 91 4PX -0.00014 0.00001 -0.00000 -0.00005 0.00000 92 4PY -0.00005 -0.00000 -0.00000 -0.00002 0.00000 93 4PZ -0.00007 -0.00001 -0.00000 0.00000 0.00000 94 6 H 1S -0.00346 -0.00027 -0.00009 -0.00135 0.00000 95 2S -0.01178 -0.00114 -0.00038 -0.00417 -0.00000 96 3S 0.00286 -0.00125 -0.00042 0.00075 -0.00000 97 4PX -0.00014 0.00001 -0.00000 -0.00005 0.00000 98 4PY -0.00005 -0.00000 -0.00000 -0.00002 0.00000 99 4PZ -0.00007 -0.00001 -0.00000 0.00000 0.00000 46 47 48 49 50 46 6D+1 0.00074 47 6D-1 0.00000 0.00074 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 0.00113 51 7D+1 0.00063 0.00000 0.00000 0.00000 0.00000 52 7D-1 -0.00000 0.00063 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 N 1S 0.00000 0.00000 0.00000 0.00000 -0.00122 56 2S 0.00000 0.00000 0.00000 0.00000 -0.00148 57 2PX 0.00045 -0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00045 0.00000 0.00000 0.00000 59 2PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00025 60 3S 0.00000 0.00000 0.00000 0.00000 0.00441 61 3PX 0.00211 0.00000 0.00000 0.00000 0.00000 62 3PY -0.00000 0.00211 0.00000 0.00000 0.00000 63 3PZ 0.00000 0.00000 0.00000 -0.00000 -0.00004 64 4S 0.00000 0.00000 0.00000 0.00000 0.00332 65 4PX 0.00099 -0.00000 0.00000 0.00000 0.00000 66 4PY -0.00000 0.00099 0.00000 0.00000 0.00000 67 4PZ 0.00000 0.00000 -0.00000 0.00000 0.00077 68 5S 0.00000 0.00000 0.00000 0.00000 0.00013 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 0.00003 72 6D 0 0.00000 0.00000 -0.00000 -0.00000 0.00000 73 6D+1 0.00009 0.00000 0.00000 0.00000 0.00000 74 6D-1 -0.00000 0.00009 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 -0.00001 78 7D+1 0.00029 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00029 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 82 4 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00002 83 2S 0.00000 0.00010 0.00000 -0.00000 -0.00008 84 3S 0.00000 0.00005 0.00000 -0.00000 -0.00011 85 4PX 0.00000 0.00000 0.00000 -0.00000 -0.00000 86 4PY 0.00000 0.00000 0.00000 -0.00000 0.00001 87 4PZ 0.00000 0.00000 0.00000 -0.00000 0.00003 88 5 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 89 2S 0.00008 0.00003 0.00000 0.00000 -0.00008 90 3S 0.00004 0.00001 0.00000 0.00000 -0.00011 91 4PX 0.00000 0.00000 -0.00000 0.00000 0.00000 92 4PY 0.00000 0.00000 -0.00000 -0.00000 0.00000 93 4PZ 0.00000 0.00000 0.00000 0.00000 0.00003 94 6 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 95 2S 0.00008 0.00003 0.00000 0.00000 -0.00008 96 3S 0.00004 0.00001 0.00000 0.00000 -0.00011 97 4PX 0.00000 0.00000 -0.00000 0.00000 0.00000 98 4PY 0.00000 0.00000 -0.00000 -0.00000 0.00000 99 4PZ 0.00000 0.00000 0.00000 0.00000 0.00003 51 52 53 54 55 51 7D+1 0.00307 52 7D-1 -0.00000 0.00307 53 7D+2 0.00000 0.00000 0.00003 54 7D-2 0.00000 0.00000 -0.00000 0.00003 55 3 N 1S 0.00000 0.00000 -0.00000 0.00000 0.65236 56 2S 0.00000 0.00000 0.00000 0.00000 0.50717 57 2PX 0.00220 -0.00000 0.00000 0.00000 0.00000 58 2PY -0.00000 0.00220 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 -0.04005 61 3PX 0.00844 0.00000 0.00000 0.00000 0.00000 62 3PY -0.00000 0.00844 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 -0.02379 65 4PX 0.00632 -0.00000 0.00000 0.00000 0.00000 66 4PY 0.00000 0.00632 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 -0.00134 69 5PX 0.00017 -0.00000 0.00000 0.00000 0.00000 70 5PY 0.00000 0.00017 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 0.00009 -0.00000 0.00000 0.00000 0.00000 74 6D-1 -0.00000 0.00009 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 0.00037 -0.00000 0.00000 0.00000 0.00000 79 7D-1 -0.00000 0.00037 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 82 4 H 1S -0.00000 0.00083 0.00002 -0.00000 -0.00000 83 2S 0.00000 0.00307 0.00009 0.00000 -0.00000 84 3S 0.00000 0.00091 0.00002 -0.00000 0.00000 85 4PX 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 86 4PY 0.00000 0.00005 -0.00000 0.00000 0.00000 87 4PZ -0.00000 0.00013 0.00000 0.00000 0.00000 88 5 H 1S 0.00063 0.00021 0.00001 0.00002 -0.00000 89 2S 0.00230 0.00077 0.00002 0.00007 -0.00000 90 3S 0.00068 0.00023 0.00001 0.00002 0.00000 91 4PX 0.00001 0.00004 -0.00000 0.00000 0.00000 92 4PY 0.00004 0.00001 -0.00000 -0.00000 0.00000 93 4PZ 0.00010 0.00003 0.00000 0.00000 0.00000 94 6 H 1S 0.00063 0.00021 0.00001 0.00002 -0.00000 95 2S 0.00230 0.00077 0.00002 0.00007 -0.00000 96 3S 0.00068 0.00023 0.00001 0.00002 0.00000 97 4PX 0.00001 0.00004 -0.00000 0.00000 0.00000 98 4PY 0.00004 0.00001 -0.00000 -0.00000 0.00000 99 4PZ 0.00010 0.00003 0.00000 0.00000 0.00000 56 57 58 59 60 56 2S 0.51178 57 2PX 0.00000 0.09050 58 2PY 0.00000 0.00000 0.09050 59 2PZ 0.00000 0.00000 0.00000 0.13666 60 3S -0.08210 0.00000 0.00000 0.00000 0.60696 61 3PX 0.00000 0.08259 -0.00000 0.00000 0.00000 62 3PY 0.00000 -0.00000 0.08259 0.00000 0.00000 63 3PZ 0.00000 0.00000 0.00000 0.11247 0.00000 64 4S -0.03927 0.00000 0.00000 0.00000 0.41974 65 4PX 0.00000 0.02133 0.00000 0.00000 0.00000 66 4PY 0.00000 0.00000 0.02133 0.00000 0.00000 67 4PZ 0.00000 0.00000 0.00000 0.01950 0.00000 68 5S -0.00208 0.00000 0.00000 0.00000 0.02633 69 5PX 0.00000 0.00024 0.00000 0.00000 0.00000 70 5PY 0.00000 -0.00000 0.00024 0.00000 0.00000 71 5PZ 0.00000 0.00000 0.00000 -0.00019 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 82 4 H 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 83 2S -0.00000 0.00000 -0.00000 0.00000 0.00000 84 3S 0.00000 -0.00000 -0.00004 0.00004 -0.00002 85 4PX -0.00000 -0.00000 -0.00000 -0.00000 0.00000 86 4PY -0.00000 0.00000 -0.00000 -0.00000 0.00000 87 4PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 88 5 H 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 89 2S -0.00000 -0.00000 -0.00000 0.00000 0.00000 90 3S 0.00000 -0.00003 -0.00001 0.00004 -0.00002 91 4PX -0.00000 -0.00000 -0.00000 -0.00000 0.00000 92 4PY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 93 4PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 94 6 H 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 95 2S -0.00000 -0.00000 -0.00000 0.00000 0.00000 96 3S 0.00000 -0.00003 -0.00001 0.00004 -0.00002 97 4PX -0.00000 -0.00000 -0.00000 -0.00000 0.00000 98 4PY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 99 4PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 61 62 63 64 65 61 3PX 0.19608 62 3PY 0.00000 0.19608 63 3PZ 0.00000 0.00000 0.24108 64 4S 0.00000 0.00000 0.00000 0.67176 65 4PX 0.09621 -0.00000 0.00000 0.00000 0.11439 66 4PY -0.00000 0.09621 0.00000 0.00000 -0.00000 67 4PZ 0.00000 0.00000 0.08000 0.00000 0.00000 68 5S 0.00000 0.00000 0.00000 0.11654 0.00000 69 5PX 0.00143 0.00000 0.00000 0.00000 0.00311 70 5PY 0.00000 0.00143 0.00000 0.00000 -0.00000 71 5PZ 0.00000 0.00000 -0.00102 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 82 4 H 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 83 2S 0.00000 -0.00002 0.00000 0.00005 -0.00000 84 3S 0.00000 -0.00032 0.00027 -0.00081 -0.00000 85 4PX -0.00000 0.00000 -0.00000 0.00000 -0.00000 86 4PY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 87 4PZ -0.00000 -0.00000 -0.00000 0.00001 -0.00000 88 5 H 1S -0.00000 -0.00000 0.00000 0.00000 -0.00002 89 2S -0.00001 -0.00000 0.00000 0.00005 -0.00028 90 3S -0.00024 -0.00008 0.00027 -0.00081 -0.00090 91 4PX -0.00000 -0.00000 -0.00000 0.00000 0.00000 92 4PY -0.00000 0.00000 -0.00000 0.00000 -0.00000 93 4PZ -0.00000 -0.00000 -0.00000 0.00001 -0.00001 94 6 H 1S -0.00000 -0.00000 0.00000 0.00000 -0.00002 95 2S -0.00001 -0.00000 0.00000 0.00005 -0.00028 96 3S -0.00024 -0.00008 0.00027 -0.00081 -0.00090 97 4PX -0.00000 -0.00000 -0.00000 0.00000 0.00000 98 4PY -0.00000 0.00000 -0.00000 0.00000 -0.00000 99 4PZ -0.00000 -0.00000 -0.00000 0.00001 -0.00001 66 67 68 69 70 66 4PY 0.11439 67 4PZ 0.00000 0.06819 68 5S 0.00000 0.00000 0.05352 69 5PX 0.00000 0.00000 0.00000 0.00039 70 5PY 0.00311 0.00000 0.00000 0.00000 0.00039 71 5PZ 0.00000 -0.00174 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 82 4 H 1S -0.00003 0.00001 0.00005 0.00000 -0.00012 83 2S -0.00037 0.00005 0.00025 0.00000 -0.00048 84 3S -0.00120 0.00062 -0.00101 -0.00000 -0.00038 85 4PX 0.00000 0.00000 0.00000 -0.00001 -0.00000 86 4PY -0.00000 -0.00000 0.00001 0.00000 0.00001 87 4PZ -0.00001 -0.00001 0.00003 -0.00000 -0.00001 88 5 H 1S -0.00001 0.00001 0.00005 -0.00009 -0.00003 89 2S -0.00009 0.00005 0.00025 -0.00036 -0.00012 90 3S -0.00030 0.00062 -0.00101 -0.00029 -0.00010 91 4PX -0.00000 -0.00000 0.00001 0.00000 -0.00000 92 4PY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 93 4PZ -0.00000 -0.00001 0.00003 -0.00001 -0.00000 94 6 H 1S -0.00001 0.00001 0.00005 -0.00009 -0.00003 95 2S -0.00009 0.00005 0.00025 -0.00036 -0.00012 96 3S -0.00030 0.00062 -0.00101 -0.00029 -0.00010 97 4PX -0.00000 -0.00000 0.00001 0.00000 -0.00000 98 4PY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 99 4PZ -0.00000 -0.00001 0.00003 -0.00001 -0.00000 71 72 73 74 75 71 5PZ 0.00046 72 6D 0 0.00000 0.00087 73 6D+1 0.00000 0.00000 0.00043 74 6D-1 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 0.00017 0.00000 0.00000 0.00000 78 7D+1 0.00000 0.00000 0.00044 -0.00000 0.00000 79 7D-1 0.00000 0.00000 -0.00000 0.00044 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 82 4 H 1S 0.00019 0.00000 -0.00000 -0.00000 0.00000 83 2S 0.00067 0.00000 -0.00000 -0.00000 0.00000 84 3S 0.00012 0.00000 -0.00000 -0.00000 0.00000 85 4PX 0.00000 0.00000 -0.00000 -0.00000 0.00000 86 4PY 0.00001 -0.00000 0.00000 -0.00000 0.00000 87 4PZ -0.00001 -0.00000 0.00000 -0.00000 0.00000 88 5 H 1S 0.00019 0.00000 -0.00000 -0.00000 0.00000 89 2S 0.00067 0.00000 -0.00000 -0.00000 0.00000 90 3S 0.00012 0.00000 -0.00000 -0.00000 0.00000 91 4PX 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 92 4PY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 93 4PZ -0.00001 -0.00000 -0.00000 -0.00000 0.00000 94 6 H 1S 0.00019 0.00000 -0.00000 -0.00000 0.00000 95 2S 0.00067 0.00000 -0.00000 -0.00000 0.00000 96 3S 0.00012 0.00000 -0.00000 -0.00000 0.00000 97 4PX 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 98 4PY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 99 4PZ -0.00001 -0.00000 -0.00000 -0.00000 0.00000 76 77 78 79 80 76 6D-2 0.00000 77 7D 0 -0.00000 0.00033 78 7D+1 0.00000 0.00000 0.00218 79 7D-1 0.00000 0.00000 0.00000 0.00218 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 82 4 H 1S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 83 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 84 3S -0.00000 -0.00000 0.00000 -0.00005 -0.00000 85 4PX -0.00000 -0.00000 0.00000 -0.00000 -0.00000 86 4PY 0.00000 -0.00000 0.00000 0.00000 -0.00000 87 4PZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 88 5 H 1S 0.00000 -0.00000 0.00000 0.00000 -0.00000 89 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 90 3S 0.00000 -0.00000 -0.00004 -0.00001 -0.00000 91 4PX 0.00000 -0.00000 0.00000 0.00000 0.00000 92 4PY -0.00000 -0.00000 0.00000 0.00000 0.00000 93 4PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 94 6 H 1S 0.00000 -0.00000 0.00000 0.00000 -0.00000 95 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 96 3S 0.00000 -0.00000 -0.00004 -0.00001 -0.00000 97 4PX 0.00000 -0.00000 0.00000 0.00000 0.00000 98 4PY -0.00000 -0.00000 0.00000 0.00000 0.00000 99 4PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 81 82 83 84 85 81 7D-2 0.00000 82 4 H 1S 0.00000 0.08178 83 2S 0.00000 0.08102 0.16192 84 3S 0.00000 0.01205 0.03772 0.02015 85 4PX 0.00000 0.00000 0.00000 0.00000 0.00031 86 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 5 H 1S -0.00000 -0.00001 -0.00056 -0.00184 0.00003 89 2S -0.00000 -0.00056 -0.00421 -0.00702 0.00032 90 3S -0.00000 -0.00184 -0.00702 -0.00450 0.00012 91 4PX -0.00000 -0.00001 -0.00011 -0.00014 0.00000 92 4PY 0.00000 0.00006 0.00052 0.00010 0.00002 93 4PZ -0.00000 0.00000 0.00000 0.00000 0.00000 94 6 H 1S -0.00000 -0.00001 -0.00056 -0.00184 0.00003 95 2S -0.00000 -0.00056 -0.00421 -0.00702 0.00032 96 3S -0.00000 -0.00184 -0.00702 -0.00450 0.00012 97 4PX -0.00000 -0.00001 -0.00011 -0.00014 0.00000 98 4PY 0.00000 0.00006 0.00052 0.00010 0.00002 99 4PZ -0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 4PY 0.00132 87 4PZ 0.00000 0.00042 88 5 H 1S 0.00002 0.00000 0.08178 89 2S 0.00009 0.00000 0.08102 0.16192 90 3S -0.00017 0.00000 0.01205 0.03772 0.02015 91 4PX 0.00001 0.00000 0.00000 0.00000 0.00000 92 4PY 0.00004 0.00000 0.00000 0.00000 0.00000 93 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 6 H 1S 0.00002 0.00000 -0.00001 -0.00056 -0.00184 95 2S 0.00009 0.00000 -0.00056 -0.00421 -0.00702 96 3S -0.00017 0.00000 -0.00184 -0.00702 -0.00450 97 4PX 0.00001 0.00000 0.00005 0.00041 -0.00004 98 4PY 0.00004 0.00000 0.00000 0.00000 0.00000 99 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 4PX 0.00107 92 4PY -0.00000 0.00056 93 4PZ 0.00000 0.00000 0.00042 94 6 H 1S 0.00005 0.00000 0.00000 0.08178 95 2S 0.00041 0.00000 0.00000 0.08102 0.16192 96 3S -0.00004 0.00000 0.00000 0.01205 0.03772 97 4PX 0.00008 -0.00000 0.00000 0.00000 0.00000 98 4PY 0.00000 -0.00000 0.00000 0.00000 0.00000 99 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 96 3S 0.02015 97 4PX 0.00000 0.00107 98 4PY 0.00000 0.00000 0.00056 99 4PZ 0.00000 0.00000 0.00000 0.00042 Gross orbital populations: 1 1 1 C 1S 1.10310 2 2S 0.88536 3 2PX 0.23187 4 2PY 0.23187 5 2PZ 0.20197 6 3S 0.74527 7 3PX 0.51330 8 3PY 0.51330 9 3PZ 0.47431 10 4S 0.44933 11 4PX 0.31228 12 4PY 0.31228 13 4PZ 0.23225 14 5S 0.21251 15 5PX 0.00551 16 5PY 0.00551 17 5PZ 0.00387 18 6D 0 0.00485 19 6D+1 0.00162 20 6D-1 0.00162 21 6D+2 0.00226 22 6D-2 0.00226 23 7D 0 0.00993 24 7D+1 0.01776 25 7D-1 0.01776 26 7D+2 0.00177 27 7D-2 0.00177 28 2 C 1S 1.10346 29 2S 0.88431 30 2PX 0.18665 31 2PY 0.18665 32 2PZ 0.28841 33 3S 0.80335 34 3PX 0.42451 35 3PY 0.42451 36 3PZ 0.53025 37 4S 0.32086 38 4PX 0.25442 39 4PY 0.25442 40 4PZ 0.04917 41 5S -0.18653 42 5PX 0.02816 43 5PY 0.02816 44 5PZ 0.01394 45 6D 0 0.00830 46 6D+1 0.00611 47 6D-1 0.00611 48 6D+2 0.00000 49 6D-2 0.00000 50 7D 0 0.01074 51 7D+1 0.04235 52 7D-1 0.04235 53 7D+2 0.00025 54 7D-2 0.00025 55 3 N 1S 1.09512 56 2S 0.89550 57 2PX 0.21326 58 2PY 0.21326 59 2PZ 0.32290 60 3S 0.95386 61 3PX 0.47549 62 3PY 0.47549 63 3PZ 0.62560 64 4S 0.86843 65 4PX 0.37049 66 4PY 0.37049 67 4PZ 0.25884 68 5S 0.08171 69 5PX 0.00608 70 5PY 0.00608 71 5PZ -0.00683 72 6D 0 0.00481 73 6D+1 0.00255 74 6D-1 0.00255 75 6D+2 0.00000 76 6D-2 0.00000 77 7D 0 0.00285 78 7D+1 0.01958 79 7D-1 0.01958 80 7D+2 -0.00000 81 7D-2 -0.00000 82 4 H 1S 0.27483 83 2S 0.48380 84 3S 0.05497 85 4PX 0.00503 86 4PY 0.01440 87 4PZ 0.00552 88 5 H 1S 0.27483 89 2S 0.48380 90 3S 0.05497 91 4PX 0.01206 92 4PY 0.00738 93 4PZ 0.00552 94 6 H 1S 0.27483 95 2S 0.48380 96 3S 0.05497 97 4PX 0.01206 98 4PY 0.00738 99 4PZ 0.00552 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.071035 0.059248 0.124588 0.413549 0.413549 0.413549 2 C 0.059248 5.385230 0.406541 -0.046628 -0.046628 -0.046628 3 N 0.124588 0.406541 6.754092 -0.002513 -0.002513 -0.002513 4 H 0.413549 -0.046628 -0.002513 0.527489 -0.026672 -0.026672 5 H 0.413549 -0.046628 -0.002513 -0.026672 0.527489 -0.026672 6 H 0.413549 -0.046628 -0.002513 -0.026672 -0.026672 0.527489 Mulliken charges: 1 1 C -0.495518 2 C 0.288863 3 N -0.277684 4 H 0.161446 5 H 0.161446 6 H 0.161446 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011180 2 C 0.288863 3 N -0.277684 Electronic spatial extent (au): = 161.5711 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -4.0585 Tot= 4.0585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7588 YY= -17.7588 ZZ= -20.9955 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0789 YY= 1.0789 ZZ= -2.1578 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.8132 ZZZ= -12.8314 XYY= -0.0000 XXY= -0.8132 XXZ= -2.1796 XZZ= -0.0000 YZZ= -0.0000 YYZ= -2.1796 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25.0172 YYYY= -25.0172 ZZZZ= -183.3028 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -1.3430 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -8.3391 XXZZ= -31.2959 YYZZ= -31.2959 XXYZ= 1.3430 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 5.861284492592D+01 E-N=-4.261300231876D+02 KE= 1.322413641498D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.314941 22.047943 2 O -10.227951 15.954009 3 O -10.216691 15.943345 4 O -0.917853 2.273322 5 O -0.786335 1.486026 6 O -0.525264 1.475189 7 O -0.473544 1.001682 8 O -0.473544 1.001682 9 O -0.371399 2.022916 10 O -0.340462 1.457285 11 O -0.340462 1.457285 12 V -0.011748 0.371529 13 V 0.020852 1.350720 14 V 0.020852 1.350720 15 V 0.034621 0.202642 16 V 0.042875 0.339425 17 V 0.042875 0.339424 18 V 0.081015 0.347685 19 V 0.091562 0.235509 20 V 0.091563 0.235508 21 V 0.131972 0.423629 22 V 0.140479 0.783916 23 V 0.140479 0.783916 24 V 0.173230 1.214490 25 V 0.216622 0.918749 26 V 0.224943 0.598478 27 V 0.224943 0.598479 28 V 0.240374 0.492398 29 V 0.286447 0.821660 30 V 0.396604 0.879856 31 V 0.396604 0.879856 32 V 0.416254 1.340441 33 V 0.513403 1.696832 34 V 0.513403 1.696832 35 V 0.541320 1.410017 36 V 0.541321 1.410017 37 V 0.591276 1.565664 38 V 0.632274 1.145435 39 V 0.632274 1.145435 40 V 0.665001 1.680173 41 V 0.683664 1.604922 42 V 0.720141 1.452755 43 V 0.720141 1.452755 44 V 0.809202 2.009369 45 V 0.835791 1.826545 46 V 0.855919 1.783887 47 V 0.855919 1.783886 48 V 1.001440 3.352700 49 V 1.014235 1.620517 50 V 1.014235 1.620517 51 V 1.219029 2.126696 52 V 1.219029 2.126696 53 V 1.251612 2.684734 54 V 1.257083 1.879324 55 V 1.257083 1.879324 56 V 1.373740 2.892865 57 V 1.406641 2.088329 58 V 1.686772 2.553322 59 V 1.686772 2.553322 60 V 1.798938 2.737520 61 V 1.798938 2.737520 62 V 1.809378 2.919305 63 V 2.016249 3.935580 64 V 2.122145 3.772030 65 V 2.122145 3.772030 66 V 2.173415 3.947028 67 V 2.320117 4.331038 68 V 2.322417 3.230639 69 V 2.322417 3.230639 70 V 2.590368 3.900840 71 V 2.590368 3.900840 72 V 2.763948 4.483670 73 V 2.837886 6.157245 74 V 2.837886 6.157245 75 V 3.097542 6.519723 76 V 3.170958 5.894828 77 V 3.170958 5.894828 78 V 3.231768 4.950740 79 V 3.231768 4.950740 80 V 3.282605 5.207745 81 V 3.282605 5.207745 82 V 3.398856 5.385143 83 V 3.454665 5.211489 84 V 3.454665 5.211489 85 V 3.749697 7.058835 86 V 4.032328 8.148535 87 V 4.032328 8.148534 88 V 4.126973 6.956911 89 V 4.236165 7.106026 90 V 4.236165 7.106027 91 V 4.674591 9.114680 92 V 4.810805 7.211035 93 V 4.810805 7.211035 94 V 5.127818 7.567270 95 V 5.127818 7.567270 96 V 5.657748 8.684497 97 V 23.955971 60.415171 98 V 24.155935 60.479077 99 V 35.803367 89.023077 Total kinetic energy from orbitals= 1.322413641498D+02 Running external command "gaunbo7 R" input file "/scratch/webmo-1704971/385720/Gau-227331.EIn" output file "/scratch/webmo-1704971/385720/Gau-227331.EOu" message file "/scratch/webmo-1704971/385720/Gau-227331.EMs" fchk file "/scratch/webmo-1704971/385720/Gau-227331.EFC" mat. el file "/scratch/webmo-1704971/385720/Gau-227331.EUF" Writing WrtUnf unformatted file "/scratch/webmo-1704971/385720/Gau-227331.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 33 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 33 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 33 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 60 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 60 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 60 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 99 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 6 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 10 to matrix element file. Write BOND TYPES from file 0 offset 0 length 10 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 6 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 6 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 6 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 6 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 6 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 24 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 6 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 6 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 6 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 6 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 6 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 6 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 6 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 6 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 18 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 18 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 4950 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 4950 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 4950 length 4950 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 4950 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 9801 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 14850 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 99 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 9801 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 4950 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 4950 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 4950 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 4950 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** 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 ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C2H3N acetonitrile NBO 7 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99998 -10.22781 2 C 1 s Val( 2s) 1.11764 -0.21811 3 C 1 s Ryd( 3s) 0.00058 1.94962 4 C 1 s Ryd( 4s) 0.00003 2.86794 5 C 1 s Ryd( 5s) 0.00000 22.86811 6 C 1 px Val( 2p) 1.23716 -0.15223 7 C 1 px Ryd( 3p) 0.00053 0.44555 8 C 1 px Ryd( 4p) 0.00001 0.54532 9 C 1 px Ryd( 5p) 0.00001 2.71765 10 C 1 py Val( 2p) 1.23716 -0.15223 11 C 1 py Ryd( 3p) 0.00053 0.44555 12 C 1 py Ryd( 4p) 0.00001 0.54532 13 C 1 py Ryd( 5p) 0.00001 2.71765 14 C 1 pz Val( 2p) 1.08484 -0.12635 15 C 1 pz Ryd( 3p) 0.00057 0.39034 16 C 1 pz Ryd( 4p) 0.00042 1.77650 17 C 1 pz Ryd( 5p) 0.00004 2.83705 18 C 1 dxy Ryd( 3d) 0.00138 1.81825 19 C 1 dxy Ryd( 4d) 0.00001 2.75567 20 C 1 dxz Ryd( 3d) 0.00038 1.72218 21 C 1 dxz Ryd( 4d) 0.00002 2.68489 22 C 1 dyz Ryd( 3d) 0.00038 1.72218 23 C 1 dyz Ryd( 4d) 0.00002 2.68489 24 C 1 dx2y2 Ryd( 3d) 0.00138 1.81825 25 C 1 dx2y2 Ryd( 4d) 0.00001 2.75567 26 C 1 dz2 Ryd( 3d) 0.00227 2.41566 27 C 1 dz2 Ryd( 4d) 0.00002 2.94637 28 C 2 s Cor( 1s) 1.99998 -10.21656 29 C 2 s Val( 2s) 0.85458 -0.06126 30 C 2 s Ryd( 3s) 0.00751 0.98960 31 C 2 s Ryd( 4s) 0.00014 2.06177 32 C 2 s Ryd( 5s) 0.00000 11.59354 33 C 2 px Val( 2p) 0.91522 -0.10530 34 C 2 px Ryd( 3p) 0.00124 0.61087 35 C 2 px Ryd( 5p) 0.00033 1.18013 36 C 2 px Ryd( 4p) 0.00000 2.15791 37 C 2 py Val( 2p) 0.91522 -0.10530 38 C 2 py Ryd( 3p) 0.00124 0.61087 39 C 2 py Ryd( 5p) 0.00033 1.18013 40 C 2 py Ryd( 4p) 0.00000 2.15791 41 C 2 pz Val( 2p) 0.99188 0.10526 42 C 2 pz Ryd( 3p) 0.01595 1.51360 43 C 2 pz Ryd( 5p) 0.00029 5.06443 44 C 2 pz Ryd( 4p) 0.00006 2.91107 45 C 2 dxy Ryd( 4d) 0.00001 2.65595 46 C 2 dxy Ryd( 3d) 0.00002 1.45499 47 C 2 dxz Ryd( 4d) 0.00087 2.96157 48 C 2 dxz Ryd( 3d) 0.00000 2.03977 49 C 2 dyz Ryd( 4d) 0.00087 2.96157 50 C 2 dyz Ryd( 3d) 0.00000 2.03977 51 C 2 dx2y2 Ryd( 4d) 0.00001 2.65595 52 C 2 dx2y2 Ryd( 3d) 0.00002 1.45499 53 C 2 dz2 Ryd( 4d) 0.00100 3.57792 54 C 2 dz2 Ryd( 3d) 0.00008 3.04472 55 N 3 s Cor( 1s) 1.99999 -14.31423 56 N 3 s Val( 2s) 1.58863 -0.36737 57 N 3 s Ryd( 4s) 0.00414 2.45736 58 N 3 s Ryd( 3s) 0.00001 1.13766 59 N 3 s Ryd( 5s) 0.00000 32.99509 60 N 3 px Val( 2p) 1.10217 -0.15135 61 N 3 px Ryd( 3p) 0.00025 0.57834 62 N 3 px Ryd( 4p) 0.00003 0.93345 63 N 3 px Ryd( 5p) 0.00001 3.61230 64 N 3 py Val( 2p) 1.10217 -0.15135 65 N 3 py Ryd( 3p) 0.00025 0.57834 66 N 3 py Ryd( 4p) 0.00003 0.93345 67 N 3 py Ryd( 5p) 0.00001 3.61230 68 N 3 pz Val( 2p) 1.52260 -0.14507 69 N 3 pz Ryd( 3p) 0.00181 0.67753 70 N 3 pz Ryd( 4p) 0.00038 1.44756 71 N 3 pz Ryd( 5p) 0.00004 4.25631 72 N 3 dxy Ryd( 3d) 0.00000 1.28327 73 N 3 dxy Ryd( 4d) 0.00000 4.58565 74 N 3 dxz Ryd( 3d) 0.00478 1.56080 75 N 3 dxz Ryd( 4d) 0.00001 4.84178 76 N 3 dyz Ryd( 3d) 0.00478 1.56080 77 N 3 dyz Ryd( 4d) 0.00001 4.84178 78 N 3 dx2y2 Ryd( 3d) 0.00000 1.28327 79 N 3 dx2y2 Ryd( 4d) 0.00000 4.58565 80 N 3 dz2 Ryd( 3d) 0.00974 2.38161 81 N 3 dz2 Ryd( 4d) 0.00002 5.21503 82 H 4 s Val( 1s) 0.75419 0.01484 83 H 4 s Ryd( 2s) 0.00064 0.44696 84 H 4 s Ryd( 3s) 0.00003 2.23387 85 H 4 px Ryd( 2p) 0.00004 1.80614 86 H 4 py Ryd( 2p) 0.00029 2.36837 87 H 4 pz Ryd( 2p) 0.00011 1.92164 88 H 5 s Val( 1s) 0.75419 0.01484 89 H 5 s Ryd( 2s) 0.00064 0.44696 90 H 5 s Ryd( 3s) 0.00003 2.23387 91 H 5 px Ryd( 2p) 0.00023 2.22781 92 H 5 py Ryd( 2p) 0.00010 1.94670 93 H 5 pz Ryd( 2p) 0.00011 1.92164 94 H 6 s Val( 1s) 0.75419 0.01484 95 H 6 s Ryd( 2s) 0.00064 0.44696 96 H 6 s Ryd( 3s) 0.00003 2.23387 97 H 6 px Ryd( 2p) 0.00023 2.22781 98 H 6 py Ryd( 2p) 0.00010 1.94670 99 H 6 pz Ryd( 2p) 0.00011 1.92164 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.68537 1.99998 4.67680 0.00859 6.68537 C 2 0.29311 1.99998 3.67690 0.03000 5.70689 N 3 -0.34185 1.99999 5.31556 0.02630 7.34185 H 4 0.24470 0.00000 0.75419 0.00111 0.75530 H 5 0.24470 0.00000 0.75419 0.00111 0.75530 H 6 0.24470 0.00000 0.75419 0.00111 0.75530 ==================================================================== * Total * 0.00000 5.99996 15.93184 0.06821 22.00000 Natural Population --------------------------------------------------------- Core 5.99996 ( 99.9993% of 6) Valence 15.93184 ( 99.5740% of 16) Natural Minimal Basis 21.93179 ( 99.6900% of 22) Natural Rydberg Basis 0.06821 ( 0.3100% of 22) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.12)2p( 3.56)3d( 0.01) C 2 [core]2s( 0.85)2p( 2.82)3s( 0.01)3p( 0.02) N 3 [core]2s( 1.59)2p( 3.73)3d( 0.02) H 4 1s( 0.75) H 5 1s( 0.75) H 6 1s( 0.75) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 21.85012 0.14988 3 7 0 1 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 5.99996 ( 99.999% of 6) Valence Lewis 15.85016 ( 99.064% of 16) ================== ============================= Total Lewis 21.85012 ( 99.319% of 22) ----------------------------------------------------- Valence non-Lewis 0.12190 ( 0.554% of 22) Rydberg non-Lewis 0.02798 ( 0.127% of 22) ================== ============================= Total non-Lewis 0.14988 ( 0.681% of 22) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99998) 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 2. (1.99998) CR ( 1) C 2 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 3. (1.99999) CR ( 1) N 3 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 4. (1.97091) LP ( 1) N 3 s( 53.43%)p 0.87( 46.41%)d 0.00( 0.16%) 0.0000 0.7306 0.0220 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6806 0.0283 0.0021 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0399 0.0016 5. (1.99481) BD ( 1) C 1- C 2 ( 50.17%) 0.7083* C 1 s( 27.89%)p 2.58( 71.95%)d 0.01( 0.17%) 0.0000 0.5278 0.0188 0.0007 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8480 -0.0155 -0.0014 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0408 -0.0009 ( 49.83%) 0.7059* C 2 s( 52.18%)p 0.92( 47.80%)d 0.00( 0.02%) 0.0000 0.7211 -0.0433 0.0001 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6912 -0.0032 0.0124 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0147 -0.0010 6. (1.97113) BD ( 1) C 1- H 4 ( 61.98%) 0.7873* C 1 s( 24.05%)p 3.15( 75.85%)d 0.00( 0.10%) 0.0000 0.4904 -0.0052 -0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.8159 0.0075 0.0017 0.0014 -0.3044 0.0065 0.0038 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0101 -0.0030 -0.0272 0.0005 -0.0118 -0.0006 ( 38.02%) 0.6166* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 -0.0013 -0.0004 0.0000 -0.0162 0.0063 7. (1.97113) BD ( 1) C 1- H 5 ( 61.98%) 0.7873* C 1 s( 24.05%)p 3.15( 75.85%)d 0.00( 0.10%) 0.0000 0.4904 -0.0052 -0.0004 0.0001 0.7066 0.0065 0.0014 0.0012 -0.4080 -0.0038 -0.0008 -0.0007 -0.3044 0.0065 0.0038 -0.0004 -0.0236 0.0004 -0.0088 -0.0026 0.0051 0.0015 0.0136 -0.0002 -0.0118 -0.0006 ( 38.02%) 0.6166* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 -0.0013 -0.0004 -0.0141 0.0081 0.0063 8. (1.97113) BD ( 1) C 1- H 6 ( 61.98%) 0.7873* C 1 s( 24.05%)p 3.15( 75.85%)d 0.00( 0.10%) 0.0000 0.4904 -0.0052 -0.0004 0.0001 -0.7066 -0.0065 -0.0014 -0.0012 -0.4080 -0.0038 -0.0008 -0.0007 -0.3044 0.0065 0.0038 -0.0004 0.0236 -0.0004 0.0088 0.0026 0.0051 0.0015 0.0136 -0.0002 -0.0118 -0.0006 ( 38.02%) 0.6166* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 -0.0013 -0.0004 0.0141 0.0081 0.0063 9. (1.99670) BD ( 1) C 2- N 3 ( 42.38%) 0.6510* C 2 s( 48.02%)p 1.08( 51.89%)d 0.00( 0.10%) 0.0000 0.6911 0.0498 -0.0012 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7182 0.0551 0.0000 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0310 0.0025 ( 57.62%) 0.7591* N 3 s( 46.63%)p 1.13( 52.79%)d 0.01( 0.57%) 0.0000 0.6816 -0.0421 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7264 0.0136 0.0015 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0756 0.0014 10. (1.98718) BD ( 2) C 2- N 3 ( 45.10%) 0.6716* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0215 0.0082 -0.0011 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 -0.0018 -0.0280 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 54.90%) 0.7409* N 3 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 -0.0131 -0.0005 -0.0023 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 -0.0001 -0.0654 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.98718) BD ( 3) C 2- N 3 ( 45.10%) 0.6716* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.9993 -0.0215 0.0082 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0280 0.0000 0.0009 -0.0018 0.0000 0.0000 ( 54.90%) 0.7409* N 3 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.9978 -0.0131 -0.0005 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0654 -0.0005 0.0004 -0.0001 0.0000 0.0000 ---------------- non-Lewis ---------------------------------------------------- 12. (0.01567) BD*( 1) C 1- C 2 ( 49.83%) 0.7059* C 1 s( 27.89%)p 2.58( 71.95%)d 0.01( 0.17%) 0.0000 -0.5278 -0.0188 -0.0007 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8480 0.0155 0.0014 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0408 0.0009 ( 50.17%) -0.7083* C 2 s( 52.18%)p 0.92( 47.80%)d 0.00( 0.02%) 0.0000 -0.7211 0.0433 -0.0001 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6912 0.0032 -0.0124 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0147 0.0010 13. (0.00820) BD*( 1) C 1- H 4 ( 38.02%) 0.6166* C 1 s( 24.05%)p 3.15( 75.85%)d 0.00( 0.10%) 0.0000 -0.4904 0.0052 0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.8159 -0.0075 -0.0017 -0.0014 0.3044 -0.0065 -0.0038 0.0004 0.0000 0.0000 0.0000 0.0000 0.0101 0.0030 0.0272 -0.0005 0.0118 0.0006 ( 61.98%) -0.7873* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 0.0013 0.0004 0.0000 0.0162 -0.0063 14. (0.00820) BD*( 1) C 1- H 5 ( 38.02%) 0.6166* C 1 s( 24.05%)p 3.15( 75.85%)d 0.00( 0.10%) 0.0000 -0.4904 0.0052 0.0004 -0.0001 -0.7066 -0.0065 -0.0014 -0.0012 0.4080 0.0038 0.0008 0.0007 0.3044 -0.0065 -0.0038 0.0004 0.0236 -0.0004 0.0088 0.0026 -0.0051 -0.0015 -0.0136 0.0002 0.0118 0.0006 ( 61.98%) -0.7873* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 0.0013 0.0004 0.0141 -0.0081 -0.0063 15. (0.00820) BD*( 1) C 1- H 6 ( 38.02%) 0.6166* C 1 s( 24.05%)p 3.15( 75.85%)d 0.00( 0.10%) 0.0000 -0.4904 0.0052 0.0004 -0.0001 0.7066 0.0065 0.0014 0.0012 0.4080 0.0038 0.0008 0.0007 0.3044 -0.0065 -0.0038 0.0004 -0.0236 0.0004 -0.0088 -0.0026 -0.0051 -0.0015 -0.0136 0.0002 0.0118 0.0006 ( 61.98%) -0.7873* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 0.0013 0.0004 -0.0141 -0.0081 -0.0063 16. (0.00966) BD*( 1) C 2- N 3 ( 57.62%) 0.7591* C 2 s( 48.02%)p 1.08( 51.89%)d 0.00( 0.10%) 0.0000 0.6911 0.0498 -0.0012 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7182 0.0551 0.0000 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0310 0.0025 ( 42.38%) -0.6510* N 3 s( 46.63%)p 1.13( 52.79%)d 0.01( 0.57%) 0.0000 0.6816 -0.0421 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7264 0.0136 0.0015 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0756 0.0014 17. (0.03600) BD*( 2) C 2- N 3 ( 54.90%) 0.7409* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0215 0.0082 -0.0011 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 -0.0018 -0.0280 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 45.10%) -0.6716* N 3 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 -0.0131 -0.0005 -0.0023 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 -0.0001 -0.0654 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (0.03600) BD*( 3) C 2- N 3 ( 54.90%) 0.7409* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.9993 -0.0215 0.0082 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0280 0.0000 0.0009 -0.0018 0.0000 0.0000 ( 45.10%) -0.6716* N 3 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.9978 -0.0131 -0.0005 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0654 -0.0005 0.0004 -0.0001 0.0000 0.0000 19. (0.00067) RY ( 1) C 1 s( 0.00%)p 1.00( 67.37%)d 0.48( 32.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0133 0.8176 -0.0120 -0.0696 -0.0001 0.0072 -0.0001 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0277 -0.1308 -0.5554 -0.0013 -0.0049 0.0000 0.0002 -0.0012 0.0000 0.0000 20. (0.00067) RY ( 2) C 1 s( 0.00%)p 1.00( 67.37%)d 0.48( 32.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0072 0.0001 0.0006 -0.0133 0.8176 -0.0120 -0.0696 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0012 0.0049 0.0000 -0.5554 -0.0013 0.0277 -0.1308 0.0000 0.0000 21. (0.00053) RY ( 3) C 1 s( 19.02%)p 4.10( 78.05%)d 0.15( 2.93%) 0.0000 0.0034 0.4344 0.0269 0.0279 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 0.2981 -0.8312 0.0261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1243 0.1175 22. (0.00025) RY ( 4) C 1 s( 30.57%)p 2.10( 64.11%)d 0.17( 5.32%) 0.0000 0.0015 0.4462 -0.3265 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0165 -0.7758 -0.0023 0.1974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1411 0.1824 23. (0.00000) RY ( 5) C 1 s( 8.41%)p 2.06( 17.35%)d 8.83( 74.24%) 24. (0.00000) RY ( 6) C 1 s( 91.93%)p 0.09( 8.02%)d 0.00( 0.05%) 25. (0.00000) RY ( 7) C 1 s( 0.07%)p99.99( 99.85%)d 1.35( 0.09%) 26. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 27. (0.00000) RY ( 9) C 1 s( 1.57%)p62.59( 98.31%)d 0.08( 0.12%) 28. (0.00000) RY (10) C 1 s( 0.16%)p99.99( 57.98%)d99.99( 41.86%) 29. (0.00000) RY (11) C 1 s( 86.01%)p 0.12( 10.07%)d 0.05( 3.92%) 30. (0.00000) RY (12) C 1 s( 44.80%)p 1.14( 51.08%)d 0.09( 4.12%) 31. (0.00000) RY (13) C 1 s( 11.03%)p 6.46( 71.26%)d 1.61( 17.72%) 32. (0.00000) RY (14) C 1 s( 0.34%)p 1.59( 0.54%)d99.99( 99.13%) 33. (0.00000) RY (15) C 1 s( 0.57%)p 5.23( 2.96%)d99.99( 96.47%) 34. (0.00000) RY (16) C 1 s( 0.19%)p99.99( 30.25%)d99.99( 69.56%) 35. (0.00000) RY (17) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 36. (0.00000) RY (18) C 1 s( 0.39%)p80.85( 31.55%)d99.99( 68.06%) 37. (0.00000) RY (19) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY (20) C 1 s( 0.48%)p76.98( 36.73%)d99.99( 62.79%) 39. (0.00000) RY (21) C 1 s( 0.03%)p99.99( 7.22%)d99.99( 92.75%) 40. (0.00000) RY (22) C 1 s( 4.39%)p 0.10( 0.45%)d21.67( 95.16%) 41. (0.01738) RY ( 1) C 2 s( 21.18%)p 3.71( 78.64%)d 0.01( 0.19%) 0.0000 -0.0341 0.4583 0.0219 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0669 0.8805 0.0811 -0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0061 0.0428 42. (0.00165) RY ( 2) C 2 s( 0.00%)p 1.00( 80.35%)d 0.24( 19.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0000 0.0324 0.7847 -0.4308 -0.0325 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.4199 -0.0082 -0.0783 0.1184 0.0000 0.0000 43. (0.00165) RY ( 3) C 2 s( 0.00%)p 1.00( 80.35%)d 0.24( 19.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0324 0.7847 -0.4308 -0.0325 0.0000 -0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0783 0.1184 0.4199 -0.0082 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 44. (0.00046) RY ( 4) C 2 s( 61.63%)p 0.30( 18.44%)d 0.32( 19.93%) 0.0000 -0.0027 0.5721 -0.5374 0.0155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0288 -0.2805 0.0358 -0.3219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3313 -0.2992 45. (0.00001) RY ( 5) C 2 s( 8.26%)p 4.48( 37.00%)d 6.63( 54.74%) 46. (0.00000) RY ( 6) C 2 s( 29.31%)p 1.88( 55.18%)d 0.53( 15.51%) 47. (0.00000) RY ( 7) C 2 s( 15.57%)p 0.29( 4.55%)d 5.13( 79.88%) 48. (0.00000) RY ( 8) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 49. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 50. (0.00000) RY (10) C 2 s( 76.80%)p 0.06( 4.46%)d 0.24( 18.74%) 51. (0.00000) RY (11) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 52. (0.00000) RY (12) C 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 53. (0.00000) RY (13) C 2 s( 12.22%)p 6.79( 82.93%)d 0.40( 4.85%) 54. (0.00000) RY (14) C 2 s( 74.83%)p 0.26( 19.11%)d 0.08( 6.06%) 55. (0.00000) RY (15) C 2 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 56. (0.00000) RY (16) C 2 s( 0.00%)p 1.00( 1.69%)d58.10( 98.31%) 57. (0.00000) RY (17) C 2 s( 0.00%)p 1.00( 17.29%)d 4.78( 82.71%) 58. (0.00000) RY (18) C 2 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 59. (0.00000) RY (19) C 2 s( 0.00%)p 1.00( 18.09%)d 4.53( 81.91%) 60. (0.00000) RY (20) C 2 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 61. (0.00000) RY (21) C 2 s( 0.00%)p 1.00( 0.51%)d99.99( 99.49%) 62. (0.00000) RY (22) C 2 s( 0.00%)p 1.00( 1.14%)d86.50( 98.86%) 63. (0.00180) RY ( 1) N 3 s( 73.83%)p 0.29( 21.46%)d 0.06( 4.70%) 0.0000 0.0148 0.8578 0.0486 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0571 0.0710 -0.4539 0.0188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2059 -0.0681 64. (0.00014) RY ( 2) N 3 s( 0.00%)p 1.00( 86.94%)d 0.15( 13.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0026 0.8138 -0.4432 -0.1032 0.0000 -0.0046 0.0025 0.0006 0.0000 0.0000 0.0000 0.0000 0.0922 -0.0328 -0.1970 0.2867 0.0011 -0.0016 -0.0005 0.0002 0.0000 0.0000 65. (0.00014) RY ( 3) N 3 s( 0.00%)p 1.00( 86.94%)d 0.15( 13.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0046 -0.0025 -0.0006 -0.0026 0.8138 -0.4432 -0.1032 0.0000 0.0000 0.0000 0.0000 0.0005 -0.0002 -0.0011 0.0016 -0.1970 0.2867 0.0922 -0.0328 0.0000 0.0000 66. (0.00001) RY ( 4) N 3 s( 3.31%)p27.62( 91.32%)d 1.62( 5.37%) 67. (0.00001) RY ( 5) N 3 s( 7.59%)p 7.88( 59.86%)d 4.29( 32.55%) 68. (0.00000) RY ( 6) N 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 69. (0.00000) RY ( 7) N 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 70. (0.00000) RY ( 8) N 3 s( 95.46%)p 0.04( 3.64%)d 0.01( 0.89%) 71. (0.00000) RY ( 9) N 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 72. (0.00000) RY (10) N 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 73. (0.00000) RY (11) N 3 s( 5.38%)p11.04( 59.41%)d 6.54( 35.21%) 74. (0.00000) RY (12) N 3 s( 75.48%)p 0.17( 12.69%)d 0.16( 11.83%) 75. (0.00000) RY (13) N 3 s( 0.00%)p 1.00( 0.97%)d99.99( 99.03%) 76. (0.00000) RY (14) N 3 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 77. (0.00000) RY (15) N 3 s( 0.00%)p 1.00( 4.62%)d20.65( 95.38%) 78. (0.00000) RY (16) N 3 s( 0.00%)p 1.00( 7.80%)d11.82( 92.20%) 79. (0.00000) RY (17) N 3 s( 0.00%)p 1.00( 4.70%)d20.28( 95.30%) 80. (0.00000) RY (18) N 3 s( 0.00%)p 1.00( 7.94%)d11.59( 92.06%) 81. (0.00000) RY (19) N 3 s( 0.00%)p 1.00( 0.75%)d99.99( 99.25%) 82. (0.00000) RY (20) N 3 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 83. (0.00000) RY (21) N 3 s( 38.51%)p 0.80( 30.98%)d 0.79( 30.51%) 84. (0.00000) RY (22) N 3 s( 0.36%)p58.76( 21.43%)d99.99( 78.20%) 85. (0.00068) RY ( 1) H 4 s( 93.16%)p 0.07( 6.84%) 0.0032 0.9652 0.0067 0.0000 0.0156 -0.2611 86. (0.00012) RY ( 2) H 4 s( 20.72%)p 3.83( 79.28%) -0.0104 -0.0983 0.4443 0.0000 -0.7956 -0.3997 87. (0.00004) RY ( 3) H 4 s( 0.00%)p 1.00(100.00%) 88. (0.00002) RY ( 4) H 4 s( 11.15%)p 7.97( 88.85%) 89. (0.00001) RY ( 5) H 4 s( 75.00%)p 0.33( 25.00%) 90. (0.00068) RY ( 1) H 5 s( 93.16%)p 0.07( 6.84%) 0.0032 0.9651 0.0067 0.0135 -0.0078 -0.2611 91. (0.00012) RY ( 2) H 5 s( 20.72%)p 3.83( 79.28%) -0.0104 -0.0983 0.4443 -0.6890 0.3978 -0.3997 92. (0.00004) RY ( 3) H 5 s( 0.00%)p 1.00(100.00%) 93. (0.00002) RY ( 4) H 5 s( 11.15%)p 7.97( 88.85%) 94. (0.00001) RY ( 5) H 5 s( 75.00%)p 0.33( 25.00%) 95. (0.00068) RY ( 1) H 6 s( 93.16%)p 0.07( 6.84%) 0.0032 0.9651 0.0067 -0.0135 -0.0078 -0.2611 96. (0.00012) RY ( 2) H 6 s( 20.72%)p 3.83( 79.28%) -0.0104 -0.0983 0.4443 0.6890 0.3978 -0.3997 97. (0.00004) RY ( 3) H 6 s( 0.00%)p 1.00(100.00%) 98. (0.00002) RY ( 4) H 6 s( 11.15%)p 7.97( 88.85%) 99. (0.00001) RY ( 5) H 6 s( 75.00%)p 0.33( 25.00%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 4. LP ( 1) N 3 -- -- 0.0 0.0 -- -- -- -- 10. BD ( 2) C 2- N 3 0.0 0.0 87.9 180.0 87.9 91.9 180.0 88.1 11. BD ( 3) C 2- N 3 0.0 0.0 87.9 270.0 87.9 91.9 270.0 88.1 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 4. LP ( 1) N 3 12. BD*( 1) C 1- C 2 6.69 0.83 0.066 4. LP ( 1) N 3 41. RY ( 1) C 2 14.48 1.41 0.128 4. LP ( 1) N 3 46. RY ( 6) C 2 2.11 2.58 0.066 4. LP ( 1) N 3 63. RY ( 1) N 3 0.94 2.75 0.045 5. BD ( 1) C 1- C 2 16. BD*( 1) C 2- N 3 2.95 1.61 0.062 5. BD ( 1) C 1- C 2 53. RY (13) C 2 0.76 3.96 0.049 5. BD ( 1) C 1- C 2 54. RY (14) C 2 0.57 10.96 0.071 5. BD ( 1) C 1- C 2 63. RY ( 1) N 3 2.90 2.99 0.083 6. BD ( 1) C 1- H 4 16. BD*( 1) C 2- N 3 2.69 1.49 0.056 6. BD ( 1) C 1- H 4 18. BD*( 3) C 2- N 3 7.35 0.61 0.060 6. BD ( 1) C 1- H 4 42. RY ( 2) C 2 0.88 1.42 0.032 7. BD ( 1) C 1- H 5 16. BD*( 1) C 2- N 3 2.69 1.49 0.056 7. BD ( 1) C 1- H 5 17. BD*( 2) C 2- N 3 5.51 0.61 0.052 7. BD ( 1) C 1- H 5 18. BD*( 3) C 2- N 3 1.83 0.61 0.030 7. BD ( 1) C 1- H 5 43. RY ( 3) C 2 0.66 1.42 0.027 8. BD ( 1) C 1- H 6 16. BD*( 1) C 2- N 3 2.69 1.49 0.056 8. BD ( 1) C 1- H 6 17. BD*( 2) C 2- N 3 5.51 0.61 0.052 8. BD ( 1) C 1- H 6 18. BD*( 3) C 2- N 3 1.84 0.61 0.030 8. BD ( 1) C 1- H 6 43. RY ( 3) C 2 0.66 1.42 0.027 9. BD ( 1) C 2- N 3 12. BD*( 1) C 1- C 2 3.36 1.29 0.059 9. BD ( 1) C 2- N 3 21. RY ( 3) C 1 1.25 3.93 0.063 10. BD ( 2) C 2- N 3 14. BD*( 1) C 1- H 5 2.11 0.71 0.035 10. BD ( 2) C 2- N 3 15. BD*( 1) C 1- H 6 2.11 0.71 0.035 10. BD ( 2) C 2- N 3 19. RY ( 1) C 1 0.54 1.12 0.022 11. BD ( 3) C 2- N 3 13. BD*( 1) C 1- H 4 2.81 0.71 0.040 11. BD ( 3) C 2- N 3 14. BD*( 1) C 1- H 5 0.70 0.71 0.020 11. BD ( 3) C 2- N 3 15. BD*( 1) C 1- H 6 0.70 0.71 0.020 11. BD ( 3) C 2- N 3 20. RY ( 2) C 1 0.54 1.12 0.022 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C2H3N) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99998 -10.22781 2. CR ( 1) C 2 1.99998 -10.21656 3. CR ( 1) N 3 1.99999 -14.31423 4. LP ( 1) N 3 1.97091 -0.40025 41(v),12(v),46(v),63(g) 5. BD ( 1) C 1- C 2 1.99481 -0.64431 16(g),63(v),53(g),54(g) 6. BD ( 1) C 1- H 4 1.97113 -0.51832 18(v),16(v),42(v) 7. BD ( 1) C 1- H 5 1.97113 -0.51832 17(v),16(v),18(v),43(v) 8. BD ( 1) C 1- H 6 1.97113 -0.51832 17(v),16(v),18(v),43(v) 9. BD ( 1) C 2- N 3 1.99670 -0.86159 12(g),21(v) 10. BD ( 2) C 2- N 3 1.98718 -0.35189 14(v),15(v),19(v) 11. BD ( 3) C 2- N 3 1.98718 -0.35189 13(v),15(v),14(v),20(v) ------ non-Lewis ---------------------------------- 12. BD*( 1) C 1- C 2 0.01567 0.42581 13. BD*( 1) C 1- H 4 0.00820 0.35819 14. BD*( 1) C 1- H 5 0.00820 0.35819 15. BD*( 1) C 1- H 6 0.00820 0.35819 16. BD*( 1) C 2- N 3 0.00966 0.96672 17. BD*( 2) C 2- N 3 0.03600 0.09617 18. BD*( 3) C 2- N 3 0.03600 0.09617 19. RY ( 1) C 1 0.00067 0.76820 20. RY ( 2) C 1 0.00067 0.76820 21. RY ( 3) C 1 0.00053 3.07335 22. RY ( 4) C 1 0.00025 1.02620 23. RY ( 5) C 1 0.00000 1.53519 24. RY ( 6) C 1 0.00000 4.96046 25. RY ( 7) C 1 0.00000 0.56211 26. RY ( 8) C 1 0.00000 2.71443 27. RY ( 9) C 1 0.00000 0.60856 28. RY (10) C 1 0.00000 1.93341 29. RY (11) C 1 0.00000 16.74082 30. RY (12) C 1 0.00000 3.73219 31. RY (13) C 1 0.00000 2.88806 32. RY (14) C 1 0.00000 1.82219 33. RY (15) C 1 0.00000 2.73378 34. RY (16) C 1 0.00000 1.43763 35. RY (17) C 1 0.00000 2.68295 36. RY (18) C 1 0.00000 1.43636 37. RY (19) C 1 0.00000 2.68295 38. RY (20) C 1 0.00000 1.96238 39. RY (21) C 1 0.00000 3.36384 40. RY (22) C 1 0.00000 3.98191 41. RY ( 1) C 2 0.01738 1.00964 42. RY ( 2) C 2 0.00165 0.90605 43. RY ( 3) C 2 0.00165 0.90605 44. RY ( 4) C 2 0.00046 1.23677 45. RY ( 5) C 2 0.00001 2.96098 46. RY ( 6) C 2 0.00000 2.18142 47. RY ( 7) C 2 0.00000 3.01909 48. RY ( 8) C 2 0.00000 1.38094 49. RY ( 9) C 2 0.00000 2.15270 50. RY (10) C 2 0.00000 6.68005 51. RY (11) C 2 0.00000 1.38094 52. RY (12) C 2 0.00000 2.15270 53. RY (13) C 2 0.00000 3.31737 54. RY (14) C 2 0.00000 10.31956 55. RY (15) C 2 0.00000 2.63995 56. RY (16) C 2 0.00000 1.45277 57. RY (17) C 2 0.00000 2.49523 58. RY (18) C 2 0.00000 2.03316 59. RY (19) C 2 0.00000 2.48223 60. RY (20) C 2 0.00000 2.03316 61. RY (21) C 2 0.00000 2.64560 62. RY (22) C 2 0.00000 1.46013 63. RY ( 1) N 3 0.00180 2.34561 64. RY ( 2) N 3 0.00014 0.63695 65. RY ( 3) N 3 0.00014 0.63695 66. RY ( 4) N 3 0.00001 1.63965 67. RY ( 5) N 3 0.00001 3.78145 68. RY ( 6) N 3 0.00000 1.11255 69. RY ( 7) N 3 0.00000 3.71298 70. RY ( 8) N 3 0.00000 32.50993 71. RY ( 9) N 3 0.00000 1.11255 72. RY (10) N 3 0.00000 3.71298 73. RY (11) N 3 0.00000 2.62468 74. RY (12) N 3 0.00000 1.69003 75. RY (13) N 3 0.00000 1.27379 76. RY (14) N 3 0.00000 4.58682 77. RY (15) N 3 0.00000 1.48669 78. RY (16) N 3 0.00000 4.58527 79. RY (17) N 3 0.00000 1.48558 80. RY (18) N 3 0.00000 4.58234 81. RY (19) N 3 0.00000 1.27784 82. RY (20) N 3 0.00000 4.58682 83. RY (21) N 3 0.00000 1.47816 84. RY (22) N 3 0.00000 4.47024 85. RY ( 1) H 4 0.00068 0.55818 86. RY ( 2) H 4 0.00012 2.21019 87. RY ( 3) H 4 0.00004 1.80614 88. RY ( 4) H 4 0.00002 2.13250 89. RY ( 5) H 4 0.00001 2.06889 90. RY ( 1) H 5 0.00068 0.55818 91. RY ( 2) H 5 0.00012 2.21019 92. RY ( 3) H 5 0.00004 1.80614 93. RY ( 4) H 5 0.00002 2.13250 94. RY ( 5) H 5 0.00001 2.06889 95. RY ( 1) H 6 0.00068 0.55818 96. RY ( 2) H 6 0.00012 2.21019 97. RY ( 3) H 6 0.00004 1.80614 98. RY ( 4) H 6 0.00002 2.13250 99. RY ( 5) H 6 0.00001 2.06889 ------------------------------- Total Lewis 21.85012 ( 99.3187%) Valence non-Lewis 0.12190 ( 0.5541%) Rydberg non-Lewis 0.02798 ( 0.1272%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 3 1 END BOND S 1 2 S 1 4 S 1 5 S 1 6 T 2 3 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 0.99999999999999 kcal/mol Maximum search cycles: 3 C3v symmetry, 6 symmetry operator(s), 6 unique atom permutation(s) 1 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 1/1 0.03903946 1 1 0 9 0 3.000 1.612 2 9/25 0.03748886 9 25 0 0 0 0.160 0.095 QPNRT(9/25): D(0)=0.03903946; D(w)=0.03748886; dbmax=0.160; dbrms=0.095 Timing(sec): search=0.26; Gram matrix=0.01; minimize=0.00; other=0.11 Warning: resonance hybrid does not reflect the molecular symmetry TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 ---- --- --- --- --- --- --- 1. C 0 1 0 1 1 1 2. C 1 0 3 0 0 0 3. N 0 3 1 0 0 0 4. H 1 0 0 0 0 0 5. H 1 0 0 0 0 0 6. H 1 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 84.00 2 4.01 C 1- C 2, ( C 1- H 4), ( C 2- N 3), N 3 3 2.38 C 1- C 2, ( C 1- H 5), ( C 2- N 3), N 3 4 2.38 C 1- C 2, ( C 1- H 6), ( C 2- N 3), N 3 5 2.21 C 1- C 2, ( C 1- H 4), ( C 2- N 3), H 4 6 1.34 C 1- C 2, ( C 1- H 5), ( C 2- N 3), H 5 7 1.34 C 1- C 2, ( C 1- H 6), ( C 2- N 3), H 6 8 1.20 ( C 1- C 2), ( C 2- N 3), C 2, N 3 9 1.15 ( C 1- C 2), ( C 2- N 3), C 1, C 2 others 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 ---- ------ ------ ------ ------ ------ ------ 1. C t 0.0115 1.1129 0.0000 0.9378 0.9628 0.9629 c --- 1.0166 0.0000 0.7130 0.7320 0.7321 i --- 0.0963 0.0000 0.2248 0.2308 0.2308 2. C t 1.1129 0.0235 2.8400 0.0000 0.0000 0.0000 c 1.0166 --- 2.5080 0.0000 0.0000 0.0000 i 0.0963 --- 0.3320 0.0000 0.0000 0.0000 3. N t 0.0000 2.8400 1.0997 0.0000 0.0000 0.0000 c 0.0000 2.5080 --- 0.0000 0.0000 0.0000 i 0.0000 0.3320 --- 0.0000 0.0000 0.0000 4. H t 0.9378 0.0000 0.0000 0.0221 0.0000 0.0000 c 0.7130 0.0000 0.0000 --- 0.0000 0.0000 i 0.2248 0.0000 0.0000 --- 0.0000 0.0000 5. H t 0.9628 0.0000 0.0000 0.0000 0.0134 0.0000 c 0.7320 0.0000 0.0000 0.0000 --- 0.0000 i 0.2308 0.0000 0.0000 0.0000 --- 0.0000 6. H t 0.9629 0.0000 0.0000 0.0000 0.0000 0.0134 c 0.7321 0.0000 0.0000 0.0000 0.0000 --- i 0.2308 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9765 3.1938 0.7827 7.9759 2. C 3.9529 3.5246 0.4283 7.9529 3. N 2.8400 2.5080 0.3320 7.8793 4. H 0.9378 0.7130 0.2248 1.9198 5. H 0.9628 0.7320 0.2308 1.9524 6. H 0.9629 0.7321 0.2308 1.9525 $NRTSTR STR ! Wgt=84.00%; rhoNL=0.14988; D(0)=0.03904 LONE 3 1 END BOND S 1 2 S 1 4 S 1 5 S 1 6 T 2 3 END END STR ! Wgt=4.01%; rhoNL=1.69870; D(0)=0.13103 LONE 3 2 END BOND D 1 2 S 1 5 S 1 6 D 2 3 END END STR ! Wgt=2.38%; rhoNL=1.71594; D(0)=0.13169 LONE 3 2 END BOND D 1 2 S 1 4 S 1 6 D 2 3 END END STR ! Wgt=2.38%; rhoNL=1.71600; D(0)=0.13169 LONE 3 2 END BOND D 1 2 S 1 4 S 1 5 D 2 3 END END STR ! Wgt=2.21%; rhoNL=2.05139; D(0)=0.14398 LONE 3 1 4 1 END BOND D 1 2 S 1 5 S 1 6 D 2 3 END END STR ! Wgt=1.34%; rhoNL=2.06862; D(0)=0.14459 LONE 3 1 5 1 END BOND D 1 2 S 1 4 S 1 6 D 2 3 END END STR ! Wgt=1.34%; rhoNL=2.06869; D(0)=0.14459 LONE 3 1 6 1 END BOND D 1 2 S 1 4 S 1 5 D 2 3 END END STR ! Wgt=1.20%; rhoNL=1.95463; D(0)=0.14055 LONE 2 1 3 2 END BOND S 1 4 S 1 5 S 1 6 D 2 3 END END STR ! Wgt=1.15%; rhoNL=2.10222; D(0)=0.14576 LONE 1 1 2 1 3 1 END BOND S 1 4 S 1 5 S 1 6 D 2 3 END END $END NBO analysis completed in 0.55 CPU seconds (0 wall seconds) Maximum scratch memory used by NBO was 51244659 words (390.97 MB) Maximum scratch memory used by G16NBO was 23522 words (0.18 MB) Opening RunExU unformatted file "/scratch/webmo-1704971/385720/Gau-227331.EUF" Read unf file /scratch/webmo-1704971/385720/Gau-227331.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C2H3N acetonitrile NBO 7 NAtoms= 6 NBasis= 99 NBsUse= 99 ICharg= 0 Multip= 1 NE= 22 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 6 LenBuf= 4000 NRI=1 N= 6 Recovered energy= -132.799089743 dipole= -0.000000000000 0.000000151029 -1.596735043398 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C2H3N1\ESSELMAN\11-Jun-20 26\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO7Read)\\C2H3N ace tonitrile NBO 7\\0,1\C,0,0.,0.,0.\C,0,0.,0.,1.45728\N,0,0.,0.,2.60715\ H,0,-1.024231,0.,-0.375531\H,0,0.512115,0.88701,-0.375531\H,0,0.512115 ,-0.88701,-0.375531\\Version=ES64L-G16RevC.01\State=1-A\HF=-132.799089 7\RMSD=7.533e-09\Dipole=-0.0000002,0.,-1.596735\Quadrupole=0.8021213,0 .8021215,-1.6042427,0.,-0.0000002,0.\PG=C03 [C3(C1C1N1),X(H3)]\\@ The archive entry for this job was punched. You can't act like a skunk without someone's getting wind of it. -- Lorene Workman Job cpu time: 0 days 0 hours 0 minutes 54.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 11 06:43:05 2026.