Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385860/Gau-951108.inp" -scrdir="/scratch/webmo-1704971/385860/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 951109. 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 17-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,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ---- ClBr ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br Cl 1 B1 Variables: B1 2.1863 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.186304 --------------------------------------------------------------------- Stoichiometry BrCl Framework group C*V[C*(ClBr)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 0.714753 2 17 0 0.000000 0.000000 -1.471551 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 4.3632658 4.3632658 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 0.4397000000D+06 0.8129831575D-03 0.6603000000D+05 0.6284869797D-02 0.1514000000D+05 0.3191933873D-01 0.4317000000D+04 0.1287973317D+00 0.1414000000D+04 0.3945918253D+00 0.5239000000D+03 0.5412887862D+00 S 3 1.00 0.000000000000 0.5239000000D+03 0.1831076475D+00 0.2077000000D+03 0.6176257953D+00 0.8654000000D+02 0.2538106004D+00 S 1 1.00 0.000000000000 0.3052000000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.1298000000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.4412000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1862000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.3932000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1400000000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3500000000D-01 0.1000000000D+01 0.1000000000D+01 P 3 1.00 0.000000000000 0.2957000000D+04 0.2225989272D-01 0.7003000000D+03 0.1801991316D+00 0.2246000000D+03 0.8623958439D+00 P 3 1.00 0.000000000000 0.8259000000D+02 0.3439873898D+00 0.3319000000D+02 0.5070814109D+00 0.1420000000D+02 0.2589905057D+00 P 3 1.00 0.000000000000 0.1420000000D+02 0.7965393516D-01 0.7438000000D+01 0.3734184481D+00 0.3526000000D+01 0.6049298854D+00 P 1 1.00 0.000000000000 0.1595000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.8462000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.3186000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1096000000D+00 0.1000000000D+01 D 4 1.00 0.000000000000 0.1348000000D+03 0.1830939254D-01 0.3639000000D+02 0.1349955212D+00 0.1216000000D+02 0.4260858635D+00 0.4341000000D+01 0.6042799515D+00 D 1 1.00 0.000000000000 0.1535000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.9020000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2255000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1058190000D+06 0.7380002465D-03 0.1587200000D+05 0.5718001910D-02 0.3619650000D+04 0.2949500985D-01 0.1030800000D+04 0.1172860392D+00 0.3399080000D+03 0.3629491212D+00 0.1245380000D+03 0.5841491951D+00 S 3 1.00 0.000000000000 0.1245380000D+03 0.1341769734D+00 0.4951350000D+02 0.6242498762D+00 0.2080560000D+02 0.2917559421D+00 S 1 1.00 0.000000000000 0.6583460000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2564680000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.5597630000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1832730000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4830000000D-01 0.1000000000D+01 0.1000000000D+01 P 5 1.00 0.000000000000 0.5897760000D+03 0.3665569355D-02 0.1398490000D+03 0.2836791942D-01 0.4514130000D+02 0.1247566028D+00 0.1687330000D+02 0.3396546305D+00 0.2771520000D+01 0.7475859630D+00 P 2 1.00 0.000000000000 0.6741100000D+01 -0.1572243813D+01 0.2771520000D+01 0.9923888817D+00 P 1 1.00 0.000000000000 0.1023870000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3813680000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1094370000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3750000000D+00 0.1000000000D+01 **** There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 42 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 88 basis functions, 159 primitive gaussians, 94 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 144.0149405103 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+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= 88 RedAO= T EigKep= 7.12D-03 NBF= 42 6 20 20 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 42 6 20 20 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=22374508. 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) = -3034.34792009 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0013 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -482.87225-101.60002 -62.52552 -56.34706 -56.34066 Alpha occ. eigenvalues -- -56.34066 -9.51067 -8.74377 -7.27833 -7.26418 Alpha occ. eigenvalues -- -7.26418 -6.57987 -6.55941 -6.55941 -2.68879 Alpha occ. eigenvalues -- -2.68317 -2.68317 -2.66701 -2.66701 -0.89429 Alpha occ. eigenvalues -- -0.76013 -0.45362 -0.38768 -0.38768 -0.30240 Alpha occ. eigenvalues -- -0.30240 Alpha virt. eigenvalues -- -0.15120 0.00342 0.03859 0.04819 0.04819 Alpha virt. eigenvalues -- 0.06706 0.09160 0.09160 0.15250 0.24213 Alpha virt. eigenvalues -- 0.24213 0.28007 0.28007 0.31065 0.37540 Alpha virt. eigenvalues -- 0.38993 0.38993 0.44885 0.44885 0.45058 Alpha virt. eigenvalues -- 0.45058 0.45581 0.58324 0.59503 0.59503 Alpha virt. eigenvalues -- 0.72731 1.09285 1.76500 1.76503 1.79939 Alpha virt. eigenvalues -- 1.79939 1.83092 1.93333 1.93333 1.99730 Alpha virt. eigenvalues -- 2.22421 2.22421 2.31403 2.31687 2.31687 Alpha virt. eigenvalues -- 2.38509 2.38509 2.62528 6.13573 6.13573 Alpha virt. eigenvalues -- 6.15220 6.15220 6.21757 6.46066 7.49341 Alpha virt. eigenvalues -- 7.49341 7.57079 9.65172 25.76312 25.76312 Alpha virt. eigenvalues -- 26.11619 47.76001 215.63112 289.69344 289.69344 Alpha virt. eigenvalues -- 289.809531020.52360 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.87225-101.60002 -62.52552 -56.34706 -56.34066 1 1 Br 1S 0.38999 -0.00000 -0.12879 -0.00014 0.00000 2 2S 0.67428 0.00000 -0.37674 -0.00042 0.00000 3 3S 0.00883 -0.00000 0.62883 0.00073 0.00000 4 4S -0.00232 0.00000 0.49843 0.00054 0.00000 5 5S 0.00114 -0.00001 0.04756 0.00004 0.00000 6 6S -0.00056 0.00001 -0.00963 -0.00000 0.00000 7 7S 0.00020 -0.00009 0.00287 -0.00014 0.00000 8 8S -0.00013 0.00023 -0.00186 0.00034 0.00000 9 9S 0.00000 -0.00047 0.00001 -0.00032 0.00000 10 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 9PY 0.00000 0.00000 0.00000 0.00000 -0.00036 12 9PZ 0.00000 0.00025 0.00004 -0.00021 0.00000 13 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 10PY 0.00000 0.00000 0.00000 0.00000 0.12678 15 10PZ -0.00000 -0.00000 -0.00013 0.12676 0.00000 16 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 11PY 0.00000 0.00000 0.00000 0.00000 0.92385 18 11PZ -0.00000 0.00000 -0.00101 0.92380 0.00000 19 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 12PY 0.00000 0.00000 0.00000 0.00000 0.03200 21 12PZ 0.00000 -0.00000 -0.00010 0.03215 0.00000 22 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 13PY 0.00000 0.00000 0.00000 0.00000 -0.01458 24 13PZ -0.00000 -0.00000 0.00006 -0.01491 0.00000 25 14PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 14PY 0.00000 0.00000 0.00000 0.00000 0.00891 27 14PZ 0.00000 0.00003 -0.00002 0.00938 0.00000 28 15PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 15PY 0.00000 0.00000 0.00000 0.00000 -0.00296 30 15PZ -0.00001 -0.00007 -0.00009 -0.00339 0.00000 31 16PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 16PY 0.00000 0.00000 0.00000 0.00000 0.00111 33 16PZ 0.00003 -0.00018 0.00049 0.00105 0.00000 34 17D 0 0.00000 0.00000 0.00011 -0.00009 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 -0.00008 37 17D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 -0.00001 -0.00000 -0.00016 0.00008 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00006 42 18D+2 0.00000 0.00000 -0.00000 -0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00001 0.00000 0.00018 -0.00008 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 -0.00004 47 19D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 -0.00001 0.00011 -0.00022 0.00024 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00000 -0.00000 -0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 2 Cl 1S -0.00000 0.41161 -0.00000 -0.00000 0.00000 55 2S 0.00000 0.65408 0.00000 0.00000 0.00000 56 3S -0.00000 0.01499 -0.00000 -0.00000 0.00000 57 4S 0.00000 -0.00395 0.00001 -0.00001 0.00000 58 5S -0.00001 0.00150 -0.00007 0.00020 0.00000 59 6S 0.00002 -0.00111 0.00032 -0.00039 0.00000 60 7S 0.00003 0.00073 0.00041 0.00029 0.00000 61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 7PY 0.00000 0.00000 0.00000 0.00000 0.00011 63 7PZ 0.00001 0.00032 0.00015 0.00031 0.00000 64 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 8PY 0.00000 0.00000 0.00000 0.00000 0.00002 66 8PZ -0.00000 0.00007 -0.00002 -0.00002 0.00000 67 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 9PY 0.00000 0.00000 0.00000 0.00000 0.00001 69 9PZ -0.00000 0.00001 -0.00001 -0.00000 0.00000 70 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 10PY 0.00000 0.00000 0.00000 0.00000 -0.00004 72 10PZ 0.00000 -0.00005 0.00003 0.00012 0.00000 73 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 11PY 0.00000 0.00000 0.00000 0.00000 0.00006 75 11PZ 0.00000 0.00002 0.00006 -0.00031 0.00000 76 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 77 12PY 0.00000 0.00000 0.00000 0.00000 -0.00013 78 12PZ 0.00002 -0.00030 0.00032 -0.00023 0.00000 79 13D 0 0.00000 0.00002 0.00001 0.00002 0.00000 80 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 81 13D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 82 13D+2 0.00000 -0.00000 0.00000 -0.00000 0.00000 83 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 14D 0 0.00000 -0.00008 0.00005 -0.00029 0.00000 85 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 86 14D-1 0.00000 0.00000 0.00000 0.00000 0.00003 87 14D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 88 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -56.34066 -9.51067 -8.74377 -7.27833 -7.26418 1 1 Br 1S 0.00000 0.00000 0.05145 -0.00000 0.00000 2 2S 0.00000 0.00000 0.16470 -0.00001 0.00000 3 3S 0.00000 -0.00001 -0.42159 0.00002 0.00000 4 4S 0.00000 0.00003 -0.45512 -0.00001 0.00000 5 5S 0.00000 -0.00010 0.65987 0.00005 0.00000 6 6S 0.00000 0.00019 0.63215 -0.00014 0.00000 7 7S 0.00000 -0.00159 0.03456 0.00016 0.00000 8 8S 0.00000 0.00438 -0.01327 -0.00006 0.00000 9 9S 0.00000 -0.00951 0.00039 0.00003 0.00000 10 9PX -0.00036 0.00000 0.00000 0.00000 -0.00006 11 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 9PZ 0.00000 0.00520 0.00021 -0.00002 0.00000 13 10PX 0.12678 0.00000 0.00000 0.00000 -0.00000 14 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 10PZ 0.00000 -0.00000 0.00030 0.00000 0.00000 16 11PX 0.92385 0.00000 0.00000 0.00000 -0.00000 17 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 11PZ 0.00000 -0.00000 0.00243 0.00002 0.00000 19 12PX 0.03200 0.00000 0.00000 0.00000 0.00000 20 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 12PZ 0.00000 -0.00001 -0.00481 -0.00007 0.00000 22 13PX -0.01458 0.00000 0.00000 0.00000 -0.00000 23 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 13PZ 0.00000 0.00002 -0.00237 0.00018 0.00000 25 14PX 0.00891 0.00000 0.00000 0.00000 0.00000 26 14PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 14PZ 0.00000 0.00029 0.00064 -0.00025 0.00000 28 15PX -0.00296 0.00000 0.00000 0.00000 0.00001 29 15PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 15PZ 0.00000 -0.00117 -0.00104 -0.00001 0.00000 31 16PX 0.00111 0.00000 0.00000 0.00000 0.00007 32 16PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 16PZ 0.00000 -0.00364 0.00273 0.00004 0.00000 34 17D 0 0.00000 -0.00001 0.00170 0.00001 0.00000 35 17D+1 -0.00008 0.00000 0.00000 0.00000 -0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00002 0.00144 -0.00012 0.00000 40 18D+1 0.00006 0.00000 0.00000 0.00000 0.00001 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 -0.00000 -0.00000 -0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 -0.00002 -0.00002 0.00021 0.00000 45 19D+1 -0.00004 0.00000 0.00000 0.00000 -0.00001 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00000 0.00203 -0.00083 -0.00008 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 -0.00006 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 -0.00000 -0.00000 -0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 2 Cl 1S 0.00000 -0.12181 0.00000 0.00071 0.00000 55 2S 0.00000 -0.32699 0.00001 0.00195 0.00000 56 3S 0.00000 0.49771 -0.00003 -0.00315 0.00000 57 4S 0.00000 0.61060 0.00003 -0.00352 0.00000 58 5S 0.00000 0.05877 -0.00021 -0.00004 0.00000 59 6S 0.00000 -0.02487 0.00137 0.00013 0.00000 60 7S 0.00000 0.01522 0.00241 -0.00008 0.00000 61 7PX 0.00011 0.00000 0.00000 0.00000 0.00019 62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 7PZ 0.00000 0.00633 0.00107 -0.00001 0.00000 64 8PX 0.00002 0.00000 0.00000 0.00000 0.80502 65 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 8PZ 0.00000 0.00440 -0.00007 0.80451 0.00000 67 9PX 0.00001 0.00000 0.00000 0.00000 -0.27283 68 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 9PZ 0.00000 -0.00161 -0.00002 -0.27252 0.00000 70 10PX -0.00004 0.00000 0.00000 0.00000 0.05179 71 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 72 10PZ 0.00000 0.00107 0.00021 0.05336 0.00000 73 11PX 0.00006 0.00000 0.00000 0.00000 -0.00057 74 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 11PZ 0.00000 -0.00050 0.00014 -0.00108 0.00000 76 12PX -0.00013 0.00000 0.00000 0.00000 -0.00024 77 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 78 12PZ 0.00000 -0.00551 0.00161 0.00009 0.00000 79 13D 0 0.00000 0.00132 0.00006 0.00077 0.00000 80 13D+1 -0.00001 0.00000 0.00000 0.00000 0.00068 81 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 82 13D+2 0.00000 -0.00000 -0.00000 -0.00000 0.00000 83 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 14D 0 0.00000 -0.00168 0.00004 -0.00009 0.00000 85 14D+1 0.00003 0.00000 0.00000 0.00000 -0.00015 86 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 87 14D+2 0.00000 -0.00000 0.00000 -0.00000 0.00000 88 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -7.26418 -6.57987 -6.55941 -6.55941 -2.68879 1 1 Br 1S 0.00000 0.00032 0.00000 0.00000 -0.00022 2 2S 0.00000 0.00104 0.00000 0.00000 -0.00070 3 3S 0.00000 -0.00269 0.00000 0.00000 0.00174 4 4S 0.00000 -0.00298 0.00000 0.00000 0.00279 5 5S 0.00000 0.00492 0.00000 0.00000 -0.00605 6 6S 0.00000 0.00329 0.00000 0.00000 -0.00052 7 7S 0.00000 -0.00036 0.00000 0.00000 0.00085 8 8S 0.00000 0.00051 0.00000 0.00000 0.00579 9 9S 0.00000 -0.00014 0.00000 0.00000 0.00921 10 9PX 0.00000 0.00000 0.00000 -0.00010 0.00000 11 9PY -0.00006 0.00000 -0.00010 0.00000 0.00000 12 9PZ 0.00000 0.00001 0.00000 0.00000 -0.00355 13 10PX 0.00000 0.00000 0.00000 -0.05243 0.00000 14 10PY -0.00000 0.00000 -0.05243 0.00000 0.00000 15 10PZ 0.00000 -0.05236 0.00000 0.00000 -0.00017 16 11PX 0.00000 0.00000 0.00000 -0.42330 0.00000 17 11PY -0.00000 0.00000 -0.42330 0.00000 0.00000 18 11PZ 0.00000 -0.42283 0.00000 0.00000 -0.00137 19 12PX 0.00000 0.00000 0.00000 0.87965 0.00000 20 12PY 0.00000 0.00000 0.87965 0.00000 0.00000 21 12PZ 0.00000 0.87791 0.00000 0.00000 0.00307 22 13PX 0.00000 0.00000 0.00000 0.24704 0.00000 23 13PY -0.00000 0.00000 0.24704 0.00000 0.00000 24 13PZ 0.00000 0.24855 0.00000 0.00000 0.00140 25 14PX 0.00000 0.00000 0.00000 0.03213 0.00000 26 14PY 0.00000 0.00000 0.03213 0.00000 0.00000 27 14PZ 0.00000 0.03254 0.00000 0.00000 -0.00215 28 15PX 0.00000 0.00000 0.00000 0.00081 0.00000 29 15PY 0.00001 0.00000 0.00081 0.00000 0.00000 30 15PZ 0.00000 0.00074 0.00000 0.00000 0.00289 31 16PX 0.00000 0.00000 0.00000 0.00026 0.00000 32 16PY 0.00007 0.00000 0.00026 0.00000 0.00000 33 16PZ 0.00000 -0.00003 0.00000 0.00000 -0.01052 34 17D 0 0.00000 -0.00211 0.00000 0.00000 0.80969 35 17D+1 0.00000 0.00000 0.00000 -0.00193 0.00000 36 17D-1 -0.00000 0.00000 -0.00193 0.00000 0.00000 37 17D+2 0.00000 -0.00000 0.00000 0.00000 -0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 -0.00120 0.00000 0.00000 0.28268 40 18D+1 0.00000 0.00000 0.00000 -0.00130 0.00000 41 18D-1 0.00001 0.00000 -0.00130 0.00000 0.00000 42 18D+2 0.00000 -0.00000 0.00000 0.00000 -0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00016 0.00000 0.00000 0.04306 45 19D+1 0.00000 0.00000 0.00000 0.00030 0.00000 46 19D-1 -0.00001 0.00000 0.00030 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00000 0.00017 0.00000 0.00000 0.02143 50 20D+1 0.00000 0.00000 0.00000 -0.00006 0.00000 51 20D-1 -0.00006 0.00000 -0.00006 0.00000 0.00000 52 20D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 2 Cl 1S 0.00000 -0.00000 0.00000 0.00000 0.00008 55 2S 0.00000 -0.00001 0.00000 0.00000 0.00024 56 3S 0.00000 0.00004 0.00000 0.00000 -0.00048 57 4S 0.00000 -0.00004 0.00000 0.00000 -0.00063 58 5S 0.00000 0.00028 0.00000 0.00000 0.00111 59 6S 0.00000 -0.00054 0.00000 0.00000 -0.00647 60 7S 0.00000 0.00012 0.00000 0.00000 -0.01062 61 7PX 0.00000 0.00000 0.00000 0.00003 0.00000 62 7PY 0.00019 0.00000 0.00003 0.00000 0.00000 63 7PZ 0.00000 0.00010 0.00000 0.00000 0.00060 64 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 8PY 0.80502 0.00000 0.00000 0.00000 0.00000 66 8PZ 0.00000 0.00002 0.00000 0.00000 -0.00020 67 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 9PY -0.27283 0.00000 0.00000 0.00000 0.00000 69 9PZ 0.00000 -0.00005 0.00000 0.00000 0.00037 70 10PX 0.00000 0.00000 0.00000 -0.00002 0.00000 71 10PY 0.05179 0.00000 -0.00002 0.00000 0.00000 72 10PZ 0.00000 0.00024 0.00000 0.00000 -0.00119 73 11PX 0.00000 0.00000 0.00000 0.00002 0.00000 74 11PY -0.00057 0.00000 0.00002 0.00000 0.00000 75 11PZ 0.00000 -0.00040 0.00000 0.00000 0.00092 76 12PX 0.00000 0.00000 0.00000 -0.00005 0.00000 77 12PY -0.00024 0.00000 -0.00005 0.00000 0.00000 78 12PZ 0.00000 -0.00021 0.00000 0.00000 -0.00802 79 13D 0 0.00000 0.00007 0.00000 0.00000 -0.00041 80 13D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 81 13D-1 0.00068 0.00000 -0.00001 0.00000 0.00000 82 13D+2 0.00000 -0.00000 0.00000 0.00000 -0.00000 83 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 14D 0 0.00000 -0.00034 0.00000 0.00000 0.00148 85 14D+1 0.00000 0.00000 0.00000 0.00002 0.00000 86 14D-1 -0.00015 0.00000 0.00002 0.00000 0.00000 87 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 88 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 O O O O O Eigenvalues -- -2.68317 -2.68317 -2.66701 -2.66701 -0.89429 1 1 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.00946 2 2S 0.00000 0.00000 -0.00000 0.00000 -0.03060 3 3S 0.00000 0.00000 0.00000 0.00000 0.08256 4 4S 0.00000 0.00000 -0.00000 0.00000 0.10076 5 5S 0.00000 0.00000 0.00000 0.00000 -0.19663 6 6S 0.00000 0.00000 -0.00000 0.00000 -0.25271 7 7S 0.00000 0.00000 -0.00000 0.00000 0.47536 8 8S 0.00000 0.00000 0.00000 0.00000 0.17791 9 9S 0.00000 0.00000 0.00000 0.00000 0.04796 10 9PX -0.00058 0.00000 0.00000 0.00000 0.00000 11 9PY 0.00000 -0.00058 0.00000 0.00000 0.00000 12 9PZ 0.00000 0.00000 -0.00000 0.00000 -0.02908 13 10PX -0.00016 0.00000 0.00000 0.00000 0.00000 14 10PY 0.00000 -0.00016 0.00000 0.00000 0.00000 15 10PZ 0.00000 0.00000 0.00000 0.00000 -0.00222 16 11PX -0.00131 0.00000 0.00000 0.00000 0.00000 17 11PY 0.00000 -0.00131 0.00000 0.00000 0.00000 18 11PZ 0.00000 0.00000 0.00000 0.00000 -0.01823 19 12PX 0.00307 0.00000 0.00000 0.00000 0.00000 20 12PY 0.00000 0.00307 0.00000 0.00000 0.00000 21 12PZ 0.00000 0.00000 -0.00000 0.00000 0.04657 22 13PX 0.00046 0.00000 0.00000 0.00000 0.00000 23 13PY 0.00000 0.00046 0.00000 0.00000 0.00000 24 13PZ 0.00000 0.00000 -0.00000 0.00000 0.01898 25 14PX -0.00074 0.00000 0.00000 0.00000 0.00000 26 14PY 0.00000 -0.00074 0.00000 0.00000 0.00000 27 14PZ 0.00000 0.00000 0.00000 0.00000 -0.03703 28 15PX 0.00035 0.00000 0.00000 0.00000 0.00000 29 15PY 0.00000 0.00035 0.00000 0.00000 0.00000 30 15PZ 0.00000 0.00000 0.00000 0.00000 -0.07885 31 16PX -0.00158 0.00000 0.00000 0.00000 0.00000 32 16PY 0.00000 -0.00158 0.00000 0.00000 0.00000 33 16PZ 0.00000 0.00000 -0.00000 0.00000 0.00620 34 17D 0 0.00000 0.00000 0.00000 0.00000 -0.01914 35 17D+1 0.81024 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.81024 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.81127 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.81126 0.00000 39 18D 0 0.00000 0.00000 0.00000 0.00000 -0.01366 40 18D+1 0.28158 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.28158 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.28004 0.00000 -0.00000 43 18D-2 0.00000 0.00000 0.00000 0.28004 0.00000 44 19D 0 0.00000 0.00000 0.00000 0.00000 0.02397 45 19D+1 0.04425 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.04425 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.04482 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.04482 0.00000 49 20D 0 0.00000 0.00000 0.00000 0.00000 0.01118 50 20D+1 0.01832 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.01832 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00000 0.01645 0.00000 -0.00000 53 20D-2 0.00000 0.00000 0.00000 0.01645 0.00000 54 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.02938 55 2S 0.00000 0.00000 0.00000 0.00000 0.08409 56 3S 0.00000 0.00000 -0.00000 0.00000 -0.17042 57 4S 0.00000 0.00000 -0.00000 0.00000 -0.31551 58 5S 0.00000 0.00000 0.00000 0.00000 0.47852 59 6S 0.00000 0.00000 -0.00000 0.00000 0.43744 60 7S 0.00000 0.00000 -0.00000 0.00000 -0.07222 61 7PX -0.00026 0.00000 0.00000 0.00000 0.00000 62 7PY 0.00000 -0.00026 0.00000 0.00000 0.00000 63 7PZ 0.00000 0.00000 -0.00000 0.00000 -0.03292 64 8PX 0.00003 0.00000 0.00000 0.00000 0.00000 65 8PY 0.00000 0.00003 0.00000 0.00000 0.00000 66 8PZ 0.00000 0.00000 0.00000 0.00000 -0.03153 67 9PX -0.00006 0.00000 0.00000 0.00000 0.00000 68 9PY 0.00000 -0.00006 0.00000 0.00000 0.00000 69 9PZ 0.00000 0.00000 -0.00000 0.00000 0.01226 70 10PX 0.00015 0.00000 0.00000 0.00000 0.00000 71 10PY 0.00000 0.00015 0.00000 0.00000 0.00000 72 10PZ 0.00000 0.00000 -0.00000 0.00000 0.02711 73 11PX -0.00036 0.00000 0.00000 0.00000 0.00000 74 11PY 0.00000 -0.00036 0.00000 0.00000 0.00000 75 11PZ 0.00000 0.00000 -0.00000 0.00000 0.08502 76 12PX 0.00377 0.00000 0.00000 0.00000 0.00000 77 12PY 0.00000 0.00377 0.00000 0.00000 0.00000 78 12PZ 0.00000 0.00000 -0.00000 0.00000 0.03281 79 13D 0 0.00000 0.00000 0.00000 0.00000 0.01042 80 13D+1 -0.00027 0.00000 0.00000 0.00000 0.00000 81 13D-1 0.00000 -0.00027 0.00000 0.00000 0.00000 82 13D+2 0.00000 0.00000 0.00013 0.00000 0.00000 83 13D-2 0.00000 0.00000 0.00000 0.00013 0.00000 84 14D 0 0.00000 0.00000 -0.00000 0.00000 0.03661 85 14D+1 0.00152 0.00000 0.00000 0.00000 0.00000 86 14D-1 0.00000 0.00152 0.00000 0.00000 0.00000 87 14D+2 0.00000 0.00000 -0.00057 0.00000 -0.00000 88 14D-2 0.00000 0.00000 0.00000 -0.00057 0.00000 21 22 23 24 25 O O O O O Eigenvalues -- -0.76013 -0.45362 -0.38768 -0.38768 -0.30240 1 1 Br 1S -0.01350 0.00324 0.00000 0.00000 0.00000 2 2S -0.04366 0.01045 0.00000 0.00000 0.00000 3 3S 0.11765 -0.02805 0.00000 0.00000 0.00000 4 4S 0.14540 -0.03588 0.00000 0.00000 0.00000 5 5S -0.28673 0.07273 0.00000 0.00000 0.00000 6 6S -0.35859 0.08330 0.00000 0.00000 0.00000 7 7S 0.68303 -0.16674 0.00000 0.00000 0.00000 8 8S 0.33162 -0.12553 0.00000 0.00000 0.00000 9 9S -0.01941 0.03168 0.00000 0.00000 0.00000 10 9PX 0.00000 0.00000 0.00000 0.01454 0.00000 11 9PY 0.00000 0.00000 0.01454 0.00000 0.01309 12 9PZ 0.01235 -0.01881 0.00000 0.00000 0.00000 13 10PX 0.00000 0.00000 0.00000 0.00837 0.00000 14 10PY 0.00000 0.00000 0.00837 0.00000 0.01164 15 10PZ 0.00093 -0.00952 0.00000 0.00000 0.00000 16 11PX 0.00000 0.00000 0.00000 0.06908 0.00000 17 11PY 0.00000 0.00000 0.06908 0.00000 0.09599 18 11PZ 0.00761 -0.07850 0.00000 0.00000 0.00000 19 12PX 0.00000 0.00000 0.00000 -0.18055 0.00000 20 12PY 0.00000 0.00000 -0.18055 0.00000 -0.25127 21 12PZ -0.01947 0.20421 0.00000 0.00000 0.00000 22 13PX 0.00000 0.00000 0.00000 -0.06405 0.00000 23 13PY 0.00000 0.00000 -0.06405 0.00000 -0.09422 24 13PZ -0.00773 0.07564 0.00000 0.00000 0.00000 25 14PX 0.00000 0.00000 0.00000 0.14341 0.00000 26 14PY 0.00000 0.00000 0.14341 0.00000 0.21565 27 14PZ 0.01523 -0.16346 0.00000 0.00000 0.00000 28 15PX 0.00000 0.00000 0.00000 0.34845 0.00000 29 15PY 0.00000 0.00000 0.34845 0.00000 0.48033 30 15PZ 0.02862 -0.39435 0.00000 0.00000 0.00000 31 16PX 0.00000 0.00000 0.00000 0.17607 0.00000 32 16PY 0.00000 0.00000 0.17607 0.00000 0.31476 33 16PZ -0.00039 -0.14868 0.00000 0.00000 0.00000 34 17D 0 0.00110 -0.02069 0.00000 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.01487 0.00000 36 17D-1 0.00000 0.00000 0.01487 0.00000 -0.00763 37 17D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00018 -0.01369 0.00000 0.00000 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00834 0.00000 41 18D-1 0.00000 0.00000 0.00834 0.00000 -0.00352 42 18D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00175 0.02695 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 -0.01667 0.00000 46 19D-1 0.00000 0.00000 -0.01667 0.00000 0.00593 47 19D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00650 0.03354 0.00000 0.00000 0.00000 50 20D+1 0.00000 0.00000 0.00000 -0.03653 0.00000 51 20D-1 0.00000 0.00000 -0.03653 0.00000 0.01716 52 20D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 2 Cl 1S -0.02459 -0.00692 0.00000 0.00000 0.00000 55 2S -0.07050 -0.01993 0.00000 0.00000 0.00000 56 3S 0.14395 0.04142 0.00000 0.00000 0.00000 57 4S 0.26590 0.07614 0.00000 0.00000 0.00000 58 5S -0.41717 -0.12944 0.00000 0.00000 0.00000 59 6S -0.38767 -0.12345 0.00000 0.00000 0.00000 60 7S 0.02355 -0.07920 0.00000 0.00000 0.00000 61 7PX 0.00000 0.00000 0.00000 -0.03657 0.00000 62 7PY 0.00000 0.00000 -0.03657 0.00000 0.01343 63 7PZ 0.01298 -0.04811 0.00000 0.00000 0.00000 64 8PX 0.00000 0.00000 0.00000 -0.17691 0.00000 65 8PY 0.00000 0.00000 -0.17691 0.00000 0.14977 66 8PZ -0.02583 -0.16547 0.00000 0.00000 0.00000 67 9PX 0.00000 0.00000 0.00000 0.06688 0.00000 68 9PY 0.00000 0.00000 0.06688 0.00000 -0.05649 69 9PZ 0.00941 0.06264 0.00000 0.00000 0.00000 70 10PX 0.00000 0.00000 0.00000 0.20225 0.00000 71 10PY 0.00000 0.00000 0.20225 0.00000 -0.17711 72 10PZ 0.02751 0.18125 0.00000 0.00000 0.00000 73 11PX 0.00000 0.00000 0.00000 0.44183 0.00000 74 11PY 0.00000 0.00000 0.44183 0.00000 -0.37669 75 11PZ 0.05449 0.41882 0.00000 0.00000 0.00000 76 12PX 0.00000 0.00000 0.00000 0.26001 0.00000 77 12PY 0.00000 0.00000 0.26001 0.00000 -0.25853 78 12PZ 0.00012 0.18538 0.00000 0.00000 0.00000 79 13D 0 0.00397 0.01550 0.00000 0.00000 0.00000 80 13D+1 0.00000 0.00000 0.00000 0.01029 0.00000 81 13D-1 0.00000 0.00000 0.01029 0.00000 0.00701 82 13D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 83 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 14D 0 0.00223 0.04127 0.00000 0.00000 0.00000 85 14D+1 0.00000 0.00000 0.00000 0.03500 0.00000 86 14D-1 0.00000 0.00000 0.03500 0.00000 0.01862 87 14D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 88 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 O V V V V Eigenvalues -- -0.30240 -0.15120 0.00342 0.03859 0.04819 1 1 Br 1S 0.00000 0.00348 0.00356 0.00077 0.00000 2 2S 0.00000 0.01124 0.01149 0.00248 0.00000 3 3S 0.00000 -0.03024 -0.03083 -0.00671 0.00000 4 4S 0.00000 -0.03869 -0.04028 -0.00841 0.00000 5 5S 0.00000 0.07865 0.08312 0.01702 0.00000 6 6S 0.00000 0.09479 0.09485 0.02239 0.00000 7 7S 0.00000 -0.20795 -0.20185 -0.05841 0.00000 8 8S 0.00000 -0.23818 -0.48130 -0.05375 0.00000 9 9S 0.00000 -0.14091 2.02574 -0.64163 0.00000 10 9PX 0.01309 0.00000 0.00000 0.00000 1.21956 11 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 9PZ 0.00000 0.15148 -0.40396 1.55441 0.00000 13 10PX 0.01164 0.00000 0.00000 0.00000 -0.00366 14 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 10PZ 0.00000 0.01080 -0.00109 -0.00420 0.00000 16 11PX 0.09599 0.00000 0.00000 0.00000 -0.03002 17 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 11PZ 0.00000 0.08912 -0.00890 -0.03462 0.00000 19 12PX -0.25127 0.00000 0.00000 0.00000 0.07806 20 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 12PZ 0.00000 -0.23388 0.02278 0.09091 0.00000 22 13PX -0.09422 0.00000 0.00000 0.00000 0.04733 23 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 13PZ 0.00000 -0.08991 0.01763 0.04283 0.00000 25 14PX 0.21565 0.00000 0.00000 0.00000 -0.11294 26 14PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 14PZ 0.00000 0.20933 -0.04162 -0.10295 0.00000 28 15PX 0.48033 0.00000 0.00000 0.00000 -0.09929 29 15PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 15PZ 0.00000 0.45792 -0.00381 -0.16350 0.00000 31 16PX 0.31476 0.00000 0.00000 0.00000 -0.40675 32 16PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 16PZ 0.00000 0.44117 -0.13970 -0.42358 0.00000 34 17D 0 0.00000 -0.03226 0.01554 -0.00118 0.00000 35 17D+1 -0.00763 0.00000 0.00000 0.00000 -0.01180 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 -0.01559 0.00924 0.00375 0.00000 40 18D+1 -0.00352 0.00000 0.00000 0.00000 -0.00304 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.03134 -0.02071 -0.00686 0.00000 45 19D+1 0.00593 0.00000 0.00000 0.00000 0.00837 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 -0.00000 -0.00000 -0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00000 0.08185 -0.04557 0.03807 0.00000 50 20D+1 0.01716 0.00000 0.00000 0.00000 0.05297 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 -0.00000 -0.00000 -0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 2 Cl 1S 0.00000 0.00798 -0.00588 0.00273 0.00000 55 2S 0.00000 0.02300 -0.01692 0.00772 0.00000 56 3S 0.00000 -0.04817 0.03503 -0.01489 0.00000 57 4S 0.00000 -0.08995 0.06964 -0.03670 0.00000 58 5S 0.00000 0.15831 -0.13422 0.09015 0.00000 59 6S 0.00000 0.22031 -0.21262 0.00761 0.00000 60 7S 0.00000 0.22612 -0.69511 0.87804 0.00000 61 7PX 0.01343 0.00000 0.00000 0.00000 0.04688 62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 7PZ 0.00000 0.07882 -0.62169 0.73485 0.00000 64 8PX 0.14977 0.00000 0.00000 0.00000 0.02442 65 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 8PZ 0.00000 -0.16235 -0.01203 0.04996 0.00000 67 9PX -0.05649 0.00000 0.00000 0.00000 -0.00896 68 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 9PZ 0.00000 0.06151 0.00391 -0.01826 0.00000 70 10PX -0.17711 0.00000 0.00000 0.00000 -0.03365 71 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 72 10PZ 0.00000 0.19459 0.02069 -0.06860 0.00000 73 11PX -0.37669 0.00000 0.00000 0.00000 -0.05945 74 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 11PZ 0.00000 0.42552 0.00285 -0.11200 0.00000 76 12PX -0.25853 0.00000 0.00000 0.00000 -0.10593 77 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 78 12PZ 0.00000 0.39809 0.13772 -0.42820 0.00000 79 13D 0 0.00000 -0.02286 -0.01149 0.02095 0.00000 80 13D+1 0.00701 0.00000 0.00000 0.00000 -0.00750 81 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 82 13D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 83 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 14D 0 0.00000 -0.05435 -0.03124 0.04183 0.00000 85 14D+1 0.01862 0.00000 0.00000 0.00000 -0.02162 86 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 87 14D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 88 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 V V V V V Eigenvalues -- 0.04819 0.06706 0.09160 0.09160 0.15250 1 1 Br 1S 0.00000 0.00094 0.00000 0.00000 0.00047 2 2S 0.00000 0.00301 0.00000 0.00000 0.00149 3 3S 0.00000 -0.00793 0.00000 0.00000 -0.00370 4 4S 0.00000 -0.01120 0.00000 0.00000 -0.00667 5 5S 0.00000 0.02391 0.00000 0.00000 0.01560 6 6S 0.00000 0.02115 0.00000 0.00000 0.00334 7 7S 0.00000 -0.03638 0.00000 0.00000 0.02989 8 8S 0.00000 -0.29908 0.00000 0.00000 -0.47246 9 9S 0.00000 0.44339 0.00000 0.00000 -5.20597 10 9PX 0.00000 0.00000 -1.05071 0.00000 0.00000 11 9PY 1.21956 0.00000 0.00000 -1.05071 0.00000 12 9PZ 0.00000 -0.88595 0.00000 0.00000 2.61864 13 10PX 0.00000 0.00000 0.00110 0.00000 0.00000 14 10PY -0.00366 0.00000 0.00000 0.00110 0.00000 15 10PZ 0.00000 0.00071 0.00000 0.00000 -0.00004 16 11PX 0.00000 0.00000 0.00905 0.00000 0.00000 17 11PY -0.03002 0.00000 0.00000 0.00905 0.00000 18 11PZ 0.00000 0.00586 0.00000 0.00000 -0.00047 19 12PX 0.00000 0.00000 -0.02399 0.00000 0.00000 20 12PY 0.07806 0.00000 0.00000 -0.02399 0.00000 21 12PZ 0.00000 -0.01533 0.00000 0.00000 0.00226 22 13PX 0.00000 0.00000 -0.00934 0.00000 0.00000 23 13PY 0.04733 0.00000 0.00000 -0.00934 0.00000 24 13PZ 0.00000 -0.00886 0.00000 0.00000 -0.01257 25 14PX 0.00000 0.00000 0.02324 0.00000 0.00000 26 14PY -0.11294 0.00000 0.00000 0.02324 0.00000 27 14PZ 0.00000 0.02164 0.00000 0.00000 0.02945 28 15PX 0.00000 0.00000 0.05171 0.00000 0.00000 29 15PY -0.09929 0.00000 0.00000 0.05171 0.00000 30 15PZ 0.00000 0.03399 0.00000 0.00000 -0.05530 31 16PX 0.00000 0.00000 0.06147 0.00000 0.00000 32 16PY -0.40675 0.00000 0.00000 0.06147 0.00000 33 16PZ 0.00000 -0.03862 0.00000 0.00000 0.51313 34 17D 0 0.00000 0.03637 0.00000 0.00000 0.01435 35 17D+1 0.00000 0.00000 0.01067 0.00000 0.00000 36 17D-1 -0.01180 0.00000 0.00000 0.01067 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.01903 0.00000 0.00000 0.00305 40 18D+1 0.00000 0.00000 0.00265 0.00000 0.00000 41 18D-1 -0.00304 0.00000 0.00000 0.00265 0.00000 42 18D+2 0.00000 -0.00000 0.00000 0.00000 -0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 -0.04413 0.00000 0.00000 -0.01017 45 19D+1 0.00000 0.00000 -0.00717 0.00000 0.00000 46 19D-1 0.00837 0.00000 0.00000 -0.00717 0.00000 47 19D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00000 -0.09058 0.00000 0.00000 -0.07585 50 20D+1 0.00000 0.00000 -0.04882 0.00000 0.00000 51 20D-1 0.05297 0.00000 0.00000 -0.04882 0.00000 52 20D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 2 Cl 1S 0.00000 0.00307 0.00000 0.00000 -0.00929 55 2S 0.00000 0.00889 0.00000 0.00000 -0.02747 56 3S 0.00000 -0.01897 0.00000 0.00000 0.06330 57 4S 0.00000 -0.03453 0.00000 0.00000 0.08781 58 5S 0.00000 0.06213 0.00000 0.00000 -0.08211 59 6S 0.00000 0.13187 0.00000 0.00000 -1.13953 60 7S 0.00000 -0.94243 0.00000 0.00000 6.78803 61 7PX 0.00000 0.00000 1.91657 0.00000 0.00000 62 7PY 0.04688 0.00000 0.00000 1.91657 0.00000 63 7PZ 0.00000 1.25756 0.00000 0.00000 2.47951 64 8PX 0.00000 0.00000 0.06917 0.00000 0.00000 65 8PY 0.02442 0.00000 0.00000 0.06917 0.00000 66 8PZ 0.00000 0.04406 0.00000 0.00000 0.00580 67 9PX 0.00000 0.00000 -0.02398 0.00000 0.00000 68 9PY -0.00896 0.00000 0.00000 -0.02398 0.00000 69 9PZ 0.00000 -0.01537 0.00000 0.00000 -0.00272 70 10PX 0.00000 0.00000 -0.10823 0.00000 0.00000 71 10PY -0.03365 0.00000 0.00000 -0.10823 0.00000 72 10PZ 0.00000 -0.06750 0.00000 0.00000 -0.00354 73 11PX 0.00000 0.00000 -0.10815 0.00000 0.00000 74 11PY -0.05945 0.00000 0.00000 -0.10815 0.00000 75 11PZ 0.00000 -0.07049 0.00000 0.00000 -0.04247 76 12PX 0.00000 0.00000 -0.69356 0.00000 0.00000 77 12PY -0.10593 0.00000 0.00000 -0.69356 0.00000 78 12PZ 0.00000 -0.49646 0.00000 0.00000 0.12330 79 13D 0 0.00000 -0.02461 0.00000 0.00000 -0.04743 80 13D+1 0.00000 0.00000 -0.00786 0.00000 0.00000 81 13D-1 -0.00750 0.00000 0.00000 -0.00786 0.00000 82 13D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 83 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 14D 0 0.00000 -0.08846 0.00000 0.00000 -0.11063 85 14D+1 0.00000 0.00000 -0.03477 0.00000 0.00000 86 14D-1 -0.02162 0.00000 0.00000 -0.03477 0.00000 87 14D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 88 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- 0.24213 0.24213 0.28007 0.28007 0.31065 1 1 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00170 2 2S 0.00000 0.00000 0.00000 0.00000 0.00549 3 3S 0.00000 0.00000 0.00000 -0.00000 -0.01464 4 4S 0.00000 0.00000 0.00000 -0.00000 -0.01986 5 5S 0.00000 0.00000 0.00000 0.00000 0.04213 6 6S 0.00000 0.00000 0.00000 0.00000 0.04335 7 7S 0.00000 0.00000 0.00000 -0.00000 -0.11481 8 8S 0.00000 0.00000 0.00000 0.00000 -0.09576 9 9S 0.00000 0.00000 0.00000 0.00000 -0.91659 10 9PX -0.18946 0.00000 0.00000 0.00000 0.00000 11 9PY 0.00000 -0.18946 0.00000 0.00000 0.00000 12 9PZ 0.00000 0.00000 0.00000 -0.00000 -0.38281 13 10PX 0.00163 0.00000 0.00000 0.00000 0.00000 14 10PY 0.00000 0.00163 0.00000 0.00000 0.00000 15 10PZ 0.00000 0.00000 0.00000 -0.00000 -0.00431 16 11PX 0.01343 0.00000 0.00000 0.00000 0.00000 17 11PY 0.00000 0.01343 0.00000 0.00000 0.00000 18 11PZ 0.00000 0.00000 0.00000 -0.00000 -0.03661 19 12PX -0.03564 0.00000 0.00000 0.00000 0.00000 20 12PY 0.00000 -0.03564 0.00000 0.00000 0.00000 21 12PZ 0.00000 0.00000 0.00000 0.00000 0.10442 22 13PX -0.01564 0.00000 0.00000 0.00000 0.00000 23 13PY 0.00000 -0.01564 0.00000 0.00000 0.00000 24 13PZ 0.00000 0.00000 0.00000 -0.00000 -0.04466 25 14PX 0.04008 0.00000 0.00000 0.00000 0.00000 26 14PY 0.00000 0.04008 0.00000 0.00000 0.00000 27 14PZ 0.00000 0.00000 0.00000 0.00000 0.09862 28 15PX 0.07426 0.00000 0.00000 0.00000 0.00000 29 15PY 0.00000 0.07426 0.00000 0.00000 0.00000 30 15PZ 0.00000 0.00000 0.00000 -0.00000 -0.73512 31 16PX 0.01818 0.00000 0.00000 0.00000 0.00000 32 16PY 0.00000 0.01818 0.00000 0.00000 0.00000 33 16PZ 0.00000 0.00000 0.00000 0.00000 1.11531 34 17D 0 0.00000 0.00000 0.00000 -0.00000 -0.11452 35 17D+1 -0.14116 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 -0.14116 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 -0.15893 0.00000 38 17D-2 0.00000 0.00000 -0.15893 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00000 -0.00000 -0.03225 40 18D+1 -0.02290 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 -0.02290 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 -0.01364 -0.00000 43 18D-2 0.00000 0.00000 -0.01365 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 0.00000 0.09747 45 19D+1 0.08206 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.08206 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 0.07181 -0.00000 48 19D-2 0.00000 0.00000 0.07181 0.00000 0.00000 49 20D 0 0.00000 0.00000 0.00000 0.00000 0.60028 50 20D+1 0.77669 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.77669 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00000 0.00000 0.91869 -0.00000 53 20D-2 0.00000 0.00000 0.91869 0.00000 0.00000 54 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00648 55 2S 0.00000 0.00000 0.00000 0.00000 -0.01889 56 3S 0.00000 0.00000 0.00000 -0.00000 0.04117 57 4S 0.00000 0.00000 0.00000 -0.00000 0.07271 58 5S 0.00000 0.00000 0.00000 0.00000 -0.12853 59 6S 0.00000 0.00000 0.00000 -0.00000 -0.26606 60 7S 0.00000 0.00000 0.00000 -0.00000 1.05428 61 7PX 0.10933 0.00000 0.00000 0.00000 0.00000 62 7PY 0.00000 0.10933 0.00000 0.00000 0.00000 63 7PZ 0.00000 0.00000 0.00000 -0.00000 1.44496 64 8PX -0.03943 0.00000 0.00000 0.00000 0.00000 65 8PY 0.00000 -0.03943 0.00000 0.00000 0.00000 66 8PZ 0.00000 0.00000 0.00000 -0.00000 0.01046 67 9PX 0.01527 0.00000 0.00000 0.00000 0.00000 68 9PY 0.00000 0.01527 0.00000 0.00000 0.00000 69 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00114 70 10PX 0.05192 0.00000 0.00000 0.00000 0.00000 71 10PY 0.00000 0.05192 0.00000 0.00000 0.00000 72 10PZ 0.00000 0.00000 0.00000 -0.00000 -0.03963 73 11PX 0.12208 0.00000 0.00000 0.00000 0.00000 74 11PY 0.00000 0.12208 0.00000 0.00000 0.00000 75 11PZ 0.00000 0.00000 0.00000 0.00000 0.13982 76 12PX 0.08937 0.00000 0.00000 0.00000 0.00000 77 12PY 0.00000 0.08937 0.00000 0.00000 0.00000 78 12PZ 0.00000 0.00000 0.00000 -0.00000 -0.90123 79 13D 0 0.00000 0.00000 0.00000 0.00000 0.10404 80 13D+1 -0.10869 0.00000 0.00000 0.00000 0.00000 81 13D-1 0.00000 -0.10869 0.00000 0.00000 0.00000 82 13D+2 0.00000 0.00000 0.00000 0.04778 0.00000 83 13D-2 0.00000 0.00000 0.04778 0.00000 0.00000 84 14D 0 0.00000 0.00000 0.00000 0.00000 0.28020 85 14D+1 -0.36853 0.00000 0.00000 0.00000 0.00000 86 14D-1 0.00000 -0.36853 0.00000 0.00000 0.00000 87 14D+2 0.00000 0.00000 0.00000 0.20982 0.00000 88 14D-2 0.00000 0.00000 0.20982 0.00000 0.00000 41 42 43 44 45 V V V V V Eigenvalues -- 0.37540 0.38993 0.38993 0.44885 0.44885 1 1 Br 1S 0.00166 0.00000 0.00000 0.00000 -0.00000 2 2S 0.00537 0.00000 0.00000 0.00000 -0.00000 3 3S -0.01443 0.00000 0.00000 0.00000 0.00000 4 4S -0.01905 0.00000 0.00000 0.00000 0.00000 5 5S 0.04010 0.00000 0.00000 0.00000 -0.00000 6 6S 0.04465 0.00000 0.00000 0.00000 -0.00000 7 7S -0.04601 0.00000 0.00000 0.00000 0.00000 8 8S -0.68137 0.00000 0.00000 0.00000 -0.00000 9 9S -0.24924 0.00000 0.00000 0.00000 0.00000 10 9PX 0.00000 -0.97826 0.00000 0.00000 0.00000 11 9PY 0.00000 0.00000 -0.97826 0.00000 0.00000 12 9PZ -0.55117 0.00000 0.00000 0.00000 -0.00000 13 10PX 0.00000 -0.01059 0.00000 0.00000 0.00000 14 10PY 0.00000 0.00000 -0.01059 0.00000 0.00000 15 10PZ -0.00737 0.00000 0.00000 0.00000 0.00000 16 11PX 0.00000 -0.08924 0.00000 0.00000 0.00000 17 11PY 0.00000 0.00000 -0.08924 0.00000 0.00000 18 11PZ -0.06176 0.00000 0.00000 0.00000 0.00000 19 12PX 0.00000 0.25046 0.00000 0.00000 0.00000 20 12PY 0.00000 0.00000 0.25046 0.00000 0.00000 21 12PZ 0.17104 0.00000 0.00000 0.00000 -0.00000 22 13PX 0.00000 -0.04908 0.00000 0.00000 0.00000 23 13PY 0.00000 0.00000 -0.04908 0.00000 0.00000 24 13PZ -0.00808 0.00000 0.00000 0.00000 0.00000 25 14PX 0.00000 0.09062 0.00000 0.00000 0.00000 26 14PY 0.00000 0.00000 0.09062 0.00000 0.00000 27 14PZ 0.00665 0.00000 0.00000 0.00000 -0.00000 28 15PX 0.00000 -1.39190 0.00000 0.00000 0.00000 29 15PY 0.00000 0.00000 -1.39190 0.00000 0.00000 30 15PZ -0.89012 0.00000 0.00000 0.00000 0.00000 31 16PX 0.00000 1.97727 0.00000 0.00000 0.00000 32 16PY 0.00000 0.00000 1.97727 0.00000 0.00000 33 16PZ 2.39587 0.00000 0.00000 0.00000 -0.00000 34 17D 0 0.02450 0.00000 0.00000 0.00000 -0.00000 35 17D+1 0.00000 -0.02797 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 -0.02797 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 0.05239 38 17D-2 0.00000 0.00000 0.00000 0.05239 0.00000 39 18D 0 -0.01596 0.00000 0.00000 0.00000 0.00000 40 18D+1 0.00000 -0.00700 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 -0.00700 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 0.00000 0.01344 43 18D-2 0.00000 0.00000 0.00000 0.01344 0.00000 44 19D 0 0.02452 0.00000 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.02366 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.02366 0.00000 0.00000 47 19D+2 -0.00000 0.00000 0.00000 0.00000 -0.04462 48 19D-2 0.00000 0.00000 0.00000 -0.04462 0.00000 49 20D 0 -0.38737 0.00000 0.00000 0.00000 0.00000 50 20D+1 0.00000 0.15446 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 0.15446 0.00000 0.00000 52 20D+2 -0.00000 0.00000 0.00000 0.00000 -0.28372 53 20D-2 0.00000 0.00000 0.00000 -0.28371 0.00000 54 2 Cl 1S 0.00499 0.00000 0.00000 0.00000 0.00000 55 2S 0.01495 0.00000 0.00000 0.00000 0.00000 56 3S -0.03610 0.00000 0.00000 0.00000 -0.00000 57 4S -0.04234 0.00000 0.00000 0.00000 -0.00000 58 5S -0.01035 0.00000 0.00000 0.00000 0.00000 59 6S 0.86197 0.00000 0.00000 0.00000 -0.00000 60 7S 0.32204 0.00000 0.00000 0.00000 -0.00000 61 7PX 0.00000 0.23885 0.00000 0.00000 0.00000 62 7PY 0.00000 0.00000 0.23885 0.00000 0.00000 63 7PZ -1.06697 0.00000 0.00000 0.00000 -0.00000 64 8PX 0.00000 0.01538 0.00000 0.00000 0.00000 65 8PY 0.00000 0.00000 0.01538 0.00000 0.00000 66 8PZ 0.09345 0.00000 0.00000 0.00000 0.00000 67 9PX 0.00000 -0.00668 0.00000 0.00000 0.00000 68 9PY 0.00000 0.00000 -0.00668 0.00000 0.00000 69 9PZ -0.04118 0.00000 0.00000 0.00000 -0.00000 70 10PX 0.00000 -0.01474 0.00000 0.00000 0.00000 71 10PY 0.00000 0.00000 -0.01474 0.00000 0.00000 72 10PZ -0.08534 0.00000 0.00000 0.00000 -0.00000 73 11PX 0.00000 -0.08651 0.00000 0.00000 0.00000 74 11PY 0.00000 0.00000 -0.08651 0.00000 0.00000 75 11PZ -0.57483 0.00000 0.00000 0.00000 -0.00000 76 12PX 0.00000 -0.09002 0.00000 0.00000 0.00000 77 12PY 0.00000 0.00000 -0.09002 0.00000 0.00000 78 12PZ 2.54820 0.00000 0.00000 0.00000 0.00000 79 13D 0 -0.05457 0.00000 0.00000 0.00000 -0.00000 80 13D+1 0.00000 0.04413 0.00000 0.00000 0.00000 81 13D-1 0.00000 0.00000 0.04413 0.00000 0.00000 82 13D+2 0.00000 0.00000 0.00000 0.00000 0.21534 83 13D-2 0.00000 0.00000 0.00000 0.21534 0.00000 84 14D 0 -0.01654 0.00000 0.00000 0.00000 -0.00000 85 14D+1 0.00000 0.11879 0.00000 0.00000 0.00000 86 14D-1 0.00000 0.00000 0.11879 0.00000 0.00000 87 14D+2 0.00000 0.00000 0.00000 0.00000 0.85627 88 14D-2 0.00000 0.00000 0.00000 0.85627 0.00000 46 47 48 49 50 V V V V V Eigenvalues -- 0.45058 0.45058 0.45581 0.58324 0.59503 1 1 Br 1S 0.00000 0.00000 0.00868 -0.00719 0.00000 2 2S 0.00000 0.00000 0.02856 -0.02364 0.00000 3 3S 0.00000 0.00000 -0.08183 0.06759 0.00000 4 4S 0.00000 0.00000 -0.07709 0.06503 0.00000 5 5S 0.00000 0.00000 0.13092 -0.11268 0.00000 6 6S 0.00000 0.00000 0.41407 -0.34120 0.00000 7 7S 0.00000 0.00000 -1.58966 1.28579 0.00000 8 8S 0.00000 0.00000 1.94184 -1.02923 0.00000 9 9S 0.00000 0.00000 -1.17904 0.41956 0.00000 10 9PX 0.43345 0.00000 0.00000 0.00000 0.34889 11 9PY 0.00000 0.43345 0.00000 0.00000 0.00000 12 9PZ 0.00000 0.00000 0.03757 -0.51268 0.00000 13 10PX 0.00005 0.00000 0.00000 0.00000 0.00135 14 10PY 0.00000 0.00005 0.00000 0.00000 0.00000 15 10PZ 0.00000 0.00000 -0.00124 -0.00600 0.00000 16 11PX 0.00030 0.00000 0.00000 0.00000 0.01166 17 11PY 0.00000 0.00030 0.00000 0.00000 0.00000 18 11PZ 0.00000 0.00000 -0.01088 -0.05051 0.00000 19 12PX -0.00028 0.00000 0.00000 0.00000 -0.03493 20 12PY 0.00000 -0.00028 0.00000 0.00000 0.00000 21 12PZ 0.00000 0.00000 0.03322 0.14174 0.00000 22 13PX -0.00694 0.00000 0.00000 0.00000 0.03257 23 13PY 0.00000 -0.00694 0.00000 0.00000 0.00000 24 13PZ 0.00000 0.00000 -0.04170 -0.01860 0.00000 25 14PX 0.01661 0.00000 0.00000 0.00000 -0.07691 26 14PY 0.00000 0.01661 0.00000 0.00000 0.00000 27 14PZ 0.00000 0.00000 0.10318 0.03926 0.00000 28 15PX -0.02083 0.00000 0.00000 0.00000 0.37898 29 15PY 0.00000 -0.02083 0.00000 0.00000 0.00000 30 15PZ 0.00000 0.00000 -0.44049 -0.88843 0.00000 31 16PX -0.16344 0.00000 0.00000 0.00000 -0.85480 32 16PY 0.00000 -0.16344 0.00000 0.00000 0.00000 33 16PZ 0.00000 0.00000 0.63608 0.92667 0.00000 34 17D 0 0.00000 0.00000 0.10376 0.04429 0.00000 35 17D+1 0.03130 0.00000 0.00000 0.00000 -0.10404 36 17D-1 0.00000 0.03130 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00210 0.01573 0.00000 40 18D+1 0.01456 0.00000 0.00000 0.00000 -0.01060 41 18D-1 0.00000 0.01456 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 -0.04286 -0.04946 0.00000 45 19D+1 -0.04005 0.00000 0.00000 0.00000 0.06343 46 19D-1 0.00000 -0.04005 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00000 0.00000 -0.65829 -0.11864 0.00000 50 20D+1 -0.07422 0.00000 0.00000 0.00000 0.71695 51 20D-1 0.00000 -0.07422 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 2 Cl 1S 0.00000 0.00000 0.00096 -0.00168 0.00000 55 2S 0.00000 0.00000 0.00275 -0.00427 0.00000 56 3S 0.00000 0.00000 -0.00563 0.00390 0.00000 57 4S 0.00000 0.00000 -0.01226 0.04168 0.00000 58 5S 0.00000 0.00000 0.00287 -0.20120 0.00000 59 6S 0.00000 0.00000 0.27147 0.64163 0.00000 60 7S 0.00000 0.00000 0.42354 -0.60835 0.00000 61 7PX -1.58785 0.00000 0.00000 0.00000 -0.59163 62 7PY 0.00000 -1.58785 0.00000 0.00000 0.00000 63 7PZ 0.00000 0.00000 0.49026 0.63755 0.00000 64 8PX 0.13278 0.00000 0.00000 0.00000 0.04341 65 8PY 0.00000 0.13278 0.00000 0.00000 0.00000 66 8PZ 0.00000 0.00000 -0.07819 -0.06625 0.00000 67 9PX -0.06208 0.00000 0.00000 0.00000 -0.02038 68 9PY 0.00000 -0.06208 0.00000 0.00000 0.00000 69 9PZ 0.00000 0.00000 0.03553 0.03306 0.00000 70 10PX -0.09407 0.00000 0.00000 0.00000 -0.03064 71 10PY 0.00000 -0.09407 0.00000 0.00000 0.00000 72 10PZ 0.00000 0.00000 0.05773 0.02549 0.00000 73 11PX -1.00353 0.00000 0.00000 0.00000 -0.37825 74 11PY 0.00000 -1.00353 0.00000 0.00000 0.00000 75 11PZ 0.00000 0.00000 0.60703 0.68690 0.00000 76 12PX 2.22836 0.00000 0.00000 0.00000 1.20543 77 12PY 0.00000 2.22836 0.00000 0.00000 0.00000 78 12PZ 0.00000 0.00000 -0.87459 -1.16471 0.00000 79 13D 0 0.00000 0.00000 0.03025 -0.17307 0.00000 80 13D+1 -0.08196 0.00000 0.00000 0.00000 0.20020 81 13D-1 0.00000 -0.08196 0.00000 0.00000 0.00000 82 13D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 83 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 14D 0 0.00000 0.00000 0.13046 -0.55134 0.00000 85 14D+1 -0.30275 0.00000 0.00000 0.00000 0.79452 86 14D-1 0.00000 -0.30275 0.00000 0.00000 0.00000 87 14D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 88 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 V V V V V Eigenvalues -- 0.59503 0.72731 1.09285 1.76500 1.76503 1 1 Br 1S 0.00000 -0.00652 -0.00192 0.00000 0.00000 2 2S 0.00000 -0.02170 -0.00655 0.00000 0.00000 3 3S 0.00000 0.06465 0.02091 -0.00000 0.00000 4 4S 0.00000 0.04767 0.00793 0.00000 0.00000 5 5S 0.00000 -0.06224 0.00395 -0.00000 0.00000 6 6S 0.00000 -0.40818 -0.18025 0.00000 0.00000 7 7S 0.00000 1.87744 1.06063 0.00000 0.00000 8 8S 0.00000 -3.01293 -2.11311 -0.00000 0.00000 9 9S 0.00000 -2.01823 1.47137 -0.00000 0.00000 10 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 9PY 0.34889 0.00000 0.00000 0.00000 0.00000 12 9PZ 0.00000 0.84177 -0.89379 0.00000 0.00000 13 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 10PY 0.00135 0.00000 0.00000 0.00000 0.00000 15 10PZ 0.00000 0.00198 0.00411 0.00000 0.00000 16 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 11PY 0.01166 0.00000 0.00000 0.00000 0.00000 18 11PZ 0.00000 0.01618 0.03411 0.00000 0.00000 19 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 12PY -0.03493 0.00000 0.00000 0.00000 0.00000 21 12PZ 0.00000 -0.04224 -0.09360 -0.00000 0.00000 22 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 13PY 0.03257 0.00000 0.00000 0.00000 0.00000 24 13PZ 0.00000 -0.03964 -0.04212 -0.00000 0.00000 25 14PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 14PY -0.07691 0.00000 0.00000 0.00000 0.00000 27 14PZ 0.00000 0.11232 0.13783 0.00000 0.00000 28 15PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 15PY 0.37898 0.00000 0.00000 0.00000 0.00000 30 15PZ 0.00000 -0.18151 0.08889 -0.00000 0.00000 31 16PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 16PY -0.85480 0.00000 0.00000 0.00000 0.00000 33 16PZ 0.00000 1.70113 1.56864 0.00000 0.00000 34 17D 0 0.00000 0.09154 0.04737 -0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 -0.10404 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 -0.00000 -0.00000 -0.35238 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 -0.35238 39 18D 0 0.00000 -0.01457 -0.03417 -0.00000 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 -0.01060 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 -0.00000 -0.00000 -0.59534 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 -0.59532 44 19D 0 0.00000 -0.00684 0.05025 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.06343 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 1.64649 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 1.64647 49 20D 0 0.00000 -0.92317 -0.94093 -0.00000 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.71695 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00000 0.00000 -0.68546 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 -0.68546 54 2 Cl 1S 0.00000 0.01766 -0.03212 0.00000 0.00000 55 2S 0.00000 0.04923 -0.08733 0.00000 0.00000 56 3S 0.00000 -0.08849 0.13593 -0.00000 0.00000 57 4S 0.00000 -0.28887 0.64046 -0.00000 0.00000 58 5S 0.00000 0.89560 -2.72277 -0.00000 0.00000 59 6S 0.00000 -0.48005 4.22349 0.00000 0.00000 60 7S 0.00000 3.59396 -2.16729 0.00000 0.00000 61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 7PY -0.59163 0.00000 0.00000 0.00000 0.00000 63 7PZ 0.00000 1.04316 -1.24233 0.00000 0.00000 64 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 8PY 0.04341 0.00000 0.00000 0.00000 0.00000 66 8PZ 0.00000 -0.04939 -0.02554 0.00000 0.00000 67 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 9PY -0.02038 0.00000 0.00000 0.00000 0.00000 69 9PZ 0.00000 0.02275 0.01053 -0.00000 0.00000 70 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 10PY -0.03064 0.00000 0.00000 0.00000 0.00000 72 10PZ 0.00000 0.03873 0.03439 -0.00000 0.00000 73 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 11PY -0.37825 0.00000 0.00000 0.00000 0.00000 75 11PZ 0.00000 0.38346 0.10331 0.00000 0.00000 76 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 77 12PY 1.20543 0.00000 0.00000 0.00000 0.00000 78 12PZ 0.00000 1.04927 1.89985 0.00000 0.00000 79 13D 0 0.00000 0.13837 0.12439 -0.00000 0.00000 80 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 81 13D-1 0.20020 0.00000 0.00000 0.00000 0.00000 82 13D+2 0.00000 -0.00000 -0.00000 0.06732 0.00000 83 13D-2 0.00000 0.00000 0.00000 0.00000 0.06732 84 14D 0 0.00000 0.76350 0.54862 0.00000 0.00000 85 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 86 14D-1 0.79452 0.00000 0.00000 0.00000 0.00000 87 14D+2 0.00000 -0.00000 0.00000 0.00969 0.00000 88 14D-2 0.00000 0.00000 0.00000 0.00000 0.00969 56 57 58 59 60 V V V V V Eigenvalues -- 1.79939 1.79939 1.83092 1.93333 1.93333 1 1 Br 1S 0.00000 0.00000 -0.00094 0.00000 0.00000 2 2S 0.00000 0.00000 -0.00313 0.00000 0.00000 3 3S 0.00000 0.00000 0.00946 0.00000 0.00000 4 4S 0.00000 0.00000 0.00661 0.00000 0.00000 5 5S 0.00000 0.00000 -0.00682 0.00000 0.00000 6 6S 0.00000 0.00000 -0.07956 0.00000 0.00000 7 7S 0.00000 0.00000 0.56387 0.00000 0.00000 8 8S 0.00000 0.00000 -1.07923 0.00000 0.00000 9 9S 0.00000 0.00000 -0.71360 0.00000 0.00000 10 9PX 0.06369 0.00000 0.00000 0.00000 -0.38101 11 9PY 0.00000 0.06369 0.00000 -0.38101 0.00000 12 9PZ 0.00000 0.00000 0.19006 0.00000 0.00000 13 10PX -0.00150 0.00000 0.00000 0.00000 0.02033 14 10PY 0.00000 -0.00150 0.00000 0.02033 0.00000 15 10PZ 0.00000 0.00000 0.00308 0.00000 0.00000 16 11PX -0.01177 0.00000 0.00000 0.00000 0.16030 17 11PY 0.00000 -0.01177 0.00000 0.16030 0.00000 18 11PZ 0.00000 0.00000 0.02527 0.00000 0.00000 19 12PX 0.02854 0.00000 0.00000 0.00000 -0.39255 20 12PY 0.00000 0.02854 0.00000 -0.39255 0.00000 21 12PZ 0.00000 0.00000 -0.06898 0.00000 0.00000 22 13PX 0.08206 0.00000 0.00000 0.00000 -1.09033 23 13PY 0.00000 0.08206 0.00000 -1.09033 0.00000 24 13PZ 0.00000 0.00000 -0.07178 0.00000 0.00000 25 14PX -0.22566 0.00000 0.00000 0.00000 3.06961 26 14PY 0.00000 -0.22566 0.00000 3.06961 0.00000 27 14PZ 0.00000 0.00000 0.25521 0.00000 0.00000 28 15PX 0.16404 0.00000 0.00000 0.00000 -2.60419 29 15PY 0.00000 0.16404 0.00000 -2.60419 0.00000 30 15PZ 0.00000 0.00000 -0.27712 0.00000 0.00000 31 16PX 0.01009 0.00000 0.00000 0.00000 1.25735 32 16PY 0.00000 0.01009 0.00000 1.25735 0.00000 33 16PZ 0.00000 0.00000 1.15707 0.00000 0.00000 34 17D 0 0.00000 0.00000 -0.32171 0.00000 0.00000 35 17D+1 -0.34913 0.00000 0.00000 0.00000 -0.02510 36 17D-1 0.00000 -0.34913 0.00000 -0.02510 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 -0.60759 0.00000 0.00000 40 18D+1 -0.59407 0.00000 0.00000 0.00000 -0.05469 41 18D-1 0.00000 -0.59407 0.00000 -0.05469 0.00000 42 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 1.67853 0.00000 0.00000 45 19D+1 1.66062 0.00000 0.00000 0.00000 0.14283 46 19D-1 0.00000 1.66062 0.00000 0.14283 0.00000 47 19D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00000 0.00000 -1.29794 0.00000 0.00000 50 20D+1 -0.81197 0.00000 0.00000 0.00000 -0.08811 51 20D-1 0.00000 -0.81197 0.00000 -0.08811 0.00000 52 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 2 Cl 1S 0.00000 0.00000 0.00008 0.00000 0.00000 55 2S 0.00000 0.00000 0.00040 0.00000 0.00000 56 3S 0.00000 0.00000 -0.00298 0.00000 0.00000 57 4S 0.00000 0.00000 0.01139 0.00000 0.00000 58 5S 0.00000 0.00000 -0.21704 0.00000 0.00000 59 6S 0.00000 0.00000 0.96963 0.00000 0.00000 60 7S 0.00000 0.00000 0.88897 0.00000 0.00000 61 7PX 0.00597 0.00000 0.00000 0.00000 0.02702 62 7PY 0.00000 0.00597 0.00000 0.02702 0.00000 63 7PZ 0.00000 0.00000 0.15620 0.00000 0.00000 64 8PX -0.00102 0.00000 0.00000 0.00000 -0.06982 65 8PY 0.00000 -0.00102 0.00000 -0.06982 0.00000 66 8PZ 0.00000 0.00000 0.11655 0.00000 0.00000 67 9PX -0.00147 0.00000 0.00000 0.00000 0.01698 68 9PY 0.00000 -0.00147 0.00000 0.01698 0.00000 69 9PZ 0.00000 0.00000 -0.02120 0.00000 0.00000 70 10PX 0.01219 0.00000 0.00000 0.00000 0.25614 71 10PY 0.00000 0.01219 0.00000 0.25614 0.00000 72 10PZ 0.00000 0.00000 -0.49367 0.00000 0.00000 73 11PX -0.02595 0.00000 0.00000 0.00000 -0.25543 74 11PY 0.00000 -0.02595 0.00000 -0.25543 0.00000 75 11PZ 0.00000 0.00000 0.81628 0.00000 0.00000 76 12PX -0.21000 0.00000 0.00000 0.00000 0.01552 77 12PY 0.00000 -0.21000 0.00000 0.01552 0.00000 78 12PZ 0.00000 0.00000 0.49554 0.00000 0.00000 79 13D 0 0.00000 0.00000 -0.18504 0.00000 0.00000 80 13D+1 -0.08927 0.00000 0.00000 0.00000 0.05956 81 13D-1 0.00000 -0.08927 0.00000 0.05956 0.00000 82 13D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 83 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 14D 0 0.00000 0.00000 0.30453 0.00000 0.00000 85 14D+1 -0.11319 0.00000 0.00000 0.00000 -0.02171 86 14D-1 0.00000 -0.11319 0.00000 -0.02171 0.00000 87 14D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 88 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 V V V V V Eigenvalues -- 1.99730 2.22421 2.22421 2.31403 2.31687 1 1 Br 1S 0.00030 0.00000 0.00000 0.00048 0.00000 2 2S 0.00095 0.00000 0.00000 0.00138 0.00000 3 3S -0.00255 0.00000 0.00000 -0.00187 0.00000 4 4S -0.00365 0.00000 0.00000 -0.01420 0.00000 5 5S 0.00755 0.00000 0.00000 0.04316 0.00000 6 6S 0.01539 0.00000 0.00000 -0.05048 0.00000 7 7S -0.18372 0.00000 0.00000 0.17673 0.00000 8 8S 0.49394 0.00000 0.00000 -0.04359 0.00000 9 9S -0.34312 0.00000 0.00000 0.10551 0.00000 10 9PX 0.00000 0.00000 -0.22985 0.00000 0.00000 11 9PY 0.00000 -0.22985 0.00000 0.00000 0.00000 12 9PZ -0.20210 0.00000 0.00000 0.03290 0.00000 13 10PX 0.00000 0.00000 0.00298 0.00000 0.00000 14 10PY 0.00000 0.00298 0.00000 0.00000 0.00000 15 10PZ 0.01912 0.00000 0.00000 -0.00599 0.00000 16 11PX 0.00000 0.00000 0.02357 0.00000 0.00000 17 11PY 0.00000 0.02357 0.00000 0.00000 0.00000 18 11PZ 0.15104 0.00000 0.00000 -0.04668 0.00000 19 12PX 0.00000 0.00000 -0.05881 0.00000 0.00000 20 12PY 0.00000 -0.05881 0.00000 0.00000 0.00000 21 12PZ -0.37225 0.00000 0.00000 0.11141 0.00000 22 13PX 0.00000 0.00000 -0.16031 0.00000 0.00000 23 13PY 0.00000 -0.16031 0.00000 0.00000 0.00000 24 13PZ -1.02579 0.00000 0.00000 0.39749 0.00000 25 14PX 0.00000 0.00000 0.47129 0.00000 0.00000 26 14PY 0.00000 0.47129 0.00000 0.00000 0.00000 27 14PZ 2.94317 0.00000 0.00000 -1.13387 0.00000 28 15PX 0.00000 0.00000 -0.42235 0.00000 0.00000 29 15PY 0.00000 -0.42235 0.00000 0.00000 0.00000 30 15PZ -2.59425 0.00000 0.00000 1.01885 0.00000 31 16PX 0.00000 0.00000 0.29538 0.00000 0.00000 32 16PY 0.00000 0.29538 0.00000 0.00000 0.00000 33 16PZ 0.83792 0.00000 0.00000 -0.45020 0.00000 34 17D 0 0.06897 0.00000 0.00000 0.05703 0.00000 35 17D+1 0.00000 0.00000 -0.00811 0.00000 0.00000 36 17D-1 0.00000 -0.00811 0.00000 0.00000 0.00000 37 17D+2 -0.00000 0.00000 0.00000 -0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.02264 39 18D 0 0.11922 0.00000 0.00000 0.00008 0.00000 40 18D+1 0.00000 0.00000 0.01388 0.00000 0.00000 41 18D-1 0.00000 0.01388 0.00000 0.00000 0.00000 42 18D+2 -0.00000 0.00000 0.00000 -0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.03435 44 19D 0 -0.35415 0.00000 0.00000 -0.09112 0.00000 45 19D+1 0.00000 0.00000 -0.01428 0.00000 0.00000 46 19D-1 0.00000 -0.01428 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 -0.11172 49 20D 0 0.38912 0.00000 0.00000 -0.20261 0.00000 50 20D+1 0.00000 0.00000 0.02257 0.00000 0.00000 51 20D-1 0.00000 0.02257 0.00000 0.00000 0.00000 52 20D+2 -0.00000 0.00000 0.00000 -0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.09786 54 2 Cl 1S 0.00051 0.00000 0.00000 0.00010 0.00000 55 2S 0.00029 0.00000 0.00000 0.00077 0.00000 56 3S 0.01039 0.00000 0.00000 -0.00590 0.00000 57 4S -0.05413 0.00000 0.00000 0.01664 0.00000 58 5S 0.34642 0.00000 0.00000 -0.11837 0.00000 59 6S -0.64164 0.00000 0.00000 0.24582 0.00000 60 7S 0.30317 0.00000 0.00000 -0.25847 0.00000 61 7PX 0.00000 0.00000 0.68869 0.00000 0.00000 62 7PY 0.00000 0.68869 0.00000 0.00000 0.00000 63 7PZ 0.55221 0.00000 0.00000 0.35252 0.00000 64 8PX 0.00000 0.00000 0.49675 0.00000 0.00000 65 8PY 0.00000 0.49675 0.00000 0.00000 0.00000 66 8PZ 0.17416 0.00000 0.00000 0.43126 0.00000 67 9PX 0.00000 0.00000 -0.12366 0.00000 0.00000 68 9PY 0.00000 -0.12366 0.00000 0.00000 0.00000 69 9PZ -0.05263 0.00000 0.00000 -0.10588 0.00000 70 10PX 0.00000 0.00000 -1.94209 0.00000 0.00000 71 10PY 0.00000 -1.94209 0.00000 0.00000 0.00000 72 10PZ -0.58303 0.00000 0.00000 -1.74709 0.00000 73 11PX 0.00000 0.00000 2.09778 0.00000 0.00000 74 11PY 0.00000 2.09778 0.00000 0.00000 0.00000 75 11PZ 0.41175 0.00000 0.00000 2.02274 0.00000 76 12PX 0.00000 0.00000 -1.30551 0.00000 0.00000 77 12PY 0.00000 -1.30551 0.00000 0.00000 0.00000 78 12PZ -0.80837 0.00000 0.00000 -1.10374 0.00000 79 13D 0 -0.03892 0.00000 0.00000 0.45351 0.00000 80 13D+1 0.00000 0.00000 -0.13920 0.00000 0.00000 81 13D-1 0.00000 -0.13920 0.00000 0.00000 0.00000 82 13D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 83 13D-2 0.00000 0.00000 0.00000 0.00000 1.10165 84 14D 0 -0.32252 0.00000 0.00000 -0.16758 0.00000 85 14D+1 0.00000 0.00000 0.08996 0.00000 0.00000 86 14D-1 0.00000 0.08996 0.00000 0.00000 0.00000 87 14D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 88 14D-2 0.00000 0.00000 0.00000 0.00000 -0.70679 66 67 68 69 70 V V V V V Eigenvalues -- 2.31687 2.38509 2.38509 2.62528 6.13573 1 1 Br 1S 0.00000 0.00000 0.00000 -0.00116 -0.00000 2 2S -0.00000 0.00000 0.00000 -0.00340 -0.00000 3 3S 0.00000 0.00000 0.00000 0.00582 0.00000 4 4S -0.00000 0.00000 0.00000 0.02956 0.00000 5 5S 0.00000 0.00000 0.00000 -0.08868 -0.00000 6 6S -0.00000 0.00000 0.00000 0.08935 0.00000 7 7S 0.00000 0.00000 0.00000 -0.48424 -0.00000 8 8S -0.00000 0.00000 0.00000 1.27463 0.00000 9 9S 0.00000 0.00000 0.00000 0.25046 -0.00000 10 9PX 0.00000 -0.04201 0.00000 0.00000 0.00000 11 9PY 0.00000 0.00000 -0.04201 0.00000 0.00000 12 9PZ -0.00000 0.00000 0.00000 -0.14461 0.00000 13 10PX 0.00000 -0.00077 0.00000 0.00000 0.00000 14 10PY 0.00000 0.00000 -0.00077 0.00000 0.00000 15 10PZ -0.00000 0.00000 0.00000 0.00257 0.00000 16 11PX 0.00000 -0.00593 0.00000 0.00000 0.00000 17 11PY 0.00000 0.00000 -0.00593 0.00000 0.00000 18 11PZ -0.00000 0.00000 0.00000 0.01807 0.00000 19 12PX 0.00000 0.01394 0.00000 0.00000 0.00000 20 12PY 0.00000 0.00000 0.01394 0.00000 0.00000 21 12PZ 0.00000 0.00000 0.00000 -0.02862 -0.00000 22 13PX 0.00000 0.05292 0.00000 0.00000 0.00000 23 13PY 0.00000 0.00000 0.05292 0.00000 0.00000 24 13PZ 0.00000 0.00000 0.00000 -0.37477 0.00000 25 14PX 0.00000 -0.14606 0.00000 0.00000 0.00000 26 14PY 0.00000 0.00000 -0.14606 0.00000 0.00000 27 14PZ -0.00000 0.00000 0.00000 1.00753 -0.00000 28 15PX 0.00000 0.09493 0.00000 0.00000 0.00000 29 15PY 0.00000 0.00000 0.09493 0.00000 0.00000 30 15PZ 0.00000 0.00000 0.00000 -1.20722 0.00000 31 16PX 0.00000 0.17092 0.00000 0.00000 0.00000 32 16PY 0.00000 0.00000 0.17092 0.00000 0.00000 33 16PZ -0.00000 0.00000 0.00000 -0.32367 -0.00000 34 17D 0 0.00000 0.00000 0.00000 -0.11230 0.00000 35 17D+1 0.00000 -0.02173 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 -0.02173 0.00000 0.00000 37 17D+2 0.02264 0.00000 0.00000 -0.00000 -0.84529 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00000 -0.03355 -0.00000 40 18D+1 0.00000 -0.06755 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 -0.06755 0.00000 0.00000 42 18D+2 0.03435 0.00000 0.00000 -0.00000 2.68133 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 -0.00000 0.00000 0.00000 0.27538 0.00000 45 19D+1 0.00000 0.18449 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.18449 0.00000 0.00000 47 19D+2 -0.11172 0.00000 0.00000 0.00000 -2.20391 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 -0.00000 0.00000 0.00000 0.43537 -0.00000 50 20D+1 0.00000 -0.31055 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 -0.31055 0.00000 0.00000 52 20D+2 0.09786 0.00000 0.00000 -0.00000 0.35997 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 2 Cl 1S -0.00000 0.00000 0.00000 0.00484 0.00000 55 2S -0.00000 0.00000 0.00000 0.01435 0.00000 56 3S 0.00000 0.00000 0.00000 -0.03318 -0.00000 57 4S 0.00000 0.00000 0.00000 -0.07899 0.00000 58 5S -0.00000 0.00000 0.00000 0.55460 -0.00000 59 6S 0.00000 0.00000 0.00000 -0.98512 0.00000 60 7S -0.00000 0.00000 0.00000 -0.53718 -0.00000 61 7PX 0.00000 0.11494 0.00000 0.00000 0.00000 62 7PY 0.00000 0.00000 0.11494 0.00000 0.00000 63 7PZ 0.00000 0.00000 0.00000 -0.05822 -0.00000 64 8PX 0.00000 0.06587 0.00000 0.00000 0.00000 65 8PY 0.00000 0.00000 0.06587 0.00000 0.00000 66 8PZ 0.00000 0.00000 0.00000 -0.17372 -0.00000 67 9PX 0.00000 -0.01665 0.00000 0.00000 0.00000 68 9PY 0.00000 0.00000 -0.01665 0.00000 0.00000 69 9PZ -0.00000 0.00000 0.00000 0.04480 0.00000 70 10PX 0.00000 -0.26448 0.00000 0.00000 0.00000 71 10PY 0.00000 0.00000 -0.26448 0.00000 0.00000 72 10PZ -0.00000 0.00000 0.00000 0.75722 0.00000 73 11PX 0.00000 0.31328 0.00000 0.00000 0.00000 74 11PY 0.00000 0.00000 0.31328 0.00000 0.00000 75 11PZ 0.00000 0.00000 0.00000 -0.91021 -0.00000 76 12PX 0.00000 -0.36444 0.00000 0.00000 0.00000 77 12PY 0.00000 0.00000 -0.36444 0.00000 0.00000 78 12PZ -0.00000 0.00000 0.00000 -0.58880 0.00000 79 13D 0 0.00000 0.00000 0.00000 1.02458 0.00000 80 13D+1 0.00000 1.09782 0.00000 0.00000 0.00000 81 13D-1 0.00000 0.00000 1.09782 0.00000 0.00000 82 13D+2 1.10165 0.00000 0.00000 -0.00000 0.01084 83 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 14D 0 -0.00000 0.00000 0.00000 -1.15344 -0.00000 85 14D+1 0.00000 -0.82371 0.00000 0.00000 0.00000 86 14D-1 0.00000 0.00000 -0.82371 0.00000 0.00000 87 14D+2 -0.70679 0.00000 0.00000 0.00000 -0.02520 88 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 V V V V V Eigenvalues -- 6.13573 6.15220 6.15220 6.21757 6.46066 1 1 Br 1S 0.00000 0.00000 0.00000 0.01164 0.04354 2 2S 0.00000 0.00000 0.00000 0.03465 0.12946 3 3S 0.00000 0.00000 0.00000 -0.06357 -0.23591 4 4S 0.00000 0.00000 0.00000 -0.30939 -1.17284 5 5S 0.00000 0.00000 0.00000 1.02398 3.92913 6 6S 0.00000 0.00000 0.00000 -0.96475 -3.82758 7 7S 0.00000 0.00000 0.00000 0.41594 2.11507 8 8S 0.00000 0.00000 0.00000 -0.16448 -1.45469 9 9S 0.00000 0.00000 0.00000 0.22898 -0.04350 10 9PX 0.00000 -0.01613 0.00000 0.00000 0.00000 11 9PY 0.00000 0.00000 -0.01613 0.00000 0.00000 12 9PZ 0.00000 0.00000 0.00000 -0.07675 0.05259 13 10PX 0.00000 -0.00044 0.00000 0.00000 0.00000 14 10PY 0.00000 0.00000 -0.00044 0.00000 0.00000 15 10PZ 0.00000 0.00000 0.00000 -0.00098 0.00171 16 11PX 0.00000 -0.00418 0.00000 0.00000 0.00000 17 11PY 0.00000 0.00000 -0.00418 0.00000 0.00000 18 11PZ 0.00000 0.00000 0.00000 -0.00897 0.01591 19 12PX 0.00000 0.01702 0.00000 0.00000 0.00000 20 12PY 0.00000 0.00000 0.01702 0.00000 0.00000 21 12PZ 0.00000 0.00000 0.00000 0.03485 -0.06369 22 13PX 0.00000 -0.04025 0.00000 0.00000 0.00000 23 13PY 0.00000 0.00000 -0.04025 0.00000 0.00000 24 13PZ 0.00000 0.00000 0.00000 -0.06080 0.13353 25 14PX 0.00000 0.03463 0.00000 0.00000 0.00000 26 14PY 0.00000 0.00000 0.03463 0.00000 0.00000 27 14PZ 0.00000 0.00000 0.00000 0.01323 -0.08756 28 15PX 0.00000 0.00139 0.00000 0.00000 0.00000 29 15PY 0.00000 0.00000 0.00139 0.00000 0.00000 30 15PZ 0.00000 0.00000 0.00000 0.08793 -0.07293 31 16PX 0.00000 -0.04515 0.00000 0.00000 0.00000 32 16PY 0.00000 0.00000 -0.04515 0.00000 0.00000 33 16PZ 0.00000 0.00000 0.00000 -0.20850 0.43193 34 17D 0 0.00000 0.00000 0.00000 -0.81583 0.21775 35 17D+1 0.00000 -0.84591 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 -0.84591 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 -0.00000 -0.00000 38 17D-2 -0.84529 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00000 2.64678 -0.75497 40 18D+1 0.00000 2.70632 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 2.70632 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 43 18D-2 2.68133 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 -2.23542 0.69193 45 19D+1 0.00000 -2.25095 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 -2.25095 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 -0.00000 -0.00000 48 19D-2 -2.20392 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00000 0.00000 0.00000 0.46562 -0.29336 50 20D+1 0.00000 0.42741 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 0.42741 0.00000 0.00000 52 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 20D-2 0.35998 0.00000 0.00000 0.00000 0.00000 54 2 Cl 1S 0.00000 0.00000 0.00000 -0.00068 -0.00003 55 2S 0.00000 0.00000 0.00000 -0.00219 -0.00027 56 3S 0.00000 0.00000 0.00000 0.00731 0.00218 57 4S 0.00000 0.00000 0.00000 0.00507 -0.00436 58 5S 0.00000 0.00000 0.00000 -0.02176 -0.04142 59 6S 0.00000 0.00000 0.00000 -0.14216 0.28140 60 7S 0.00000 0.00000 0.00000 -0.18323 0.36691 61 7PX 0.00000 -0.00868 0.00000 0.00000 0.00000 62 7PY 0.00000 0.00000 -0.00868 0.00000 0.00000 63 7PZ 0.00000 0.00000 0.00000 0.05237 0.10150 64 8PX 0.00000 -0.00080 0.00000 0.00000 0.00000 65 8PY 0.00000 0.00000 -0.00080 0.00000 0.00000 66 8PZ 0.00000 0.00000 0.00000 0.01237 -0.00545 67 9PX 0.00000 0.00306 0.00000 0.00000 0.00000 68 9PY 0.00000 0.00000 0.00306 0.00000 0.00000 69 9PZ 0.00000 0.00000 0.00000 -0.01345 0.01156 70 10PX 0.00000 0.00862 0.00000 0.00000 0.00000 71 10PY 0.00000 0.00000 0.00862 0.00000 0.00000 72 10PZ 0.00000 0.00000 0.00000 -0.08608 0.04409 73 11PX 0.00000 -0.00606 0.00000 0.00000 0.00000 74 11PY 0.00000 0.00000 -0.00606 0.00000 0.00000 75 11PZ 0.00000 0.00000 0.00000 0.03848 0.03390 76 12PX 0.00000 0.10907 0.00000 0.00000 0.00000 77 12PY 0.00000 0.00000 0.10907 0.00000 0.00000 78 12PZ 0.00000 0.00000 0.00000 -0.16640 0.29587 79 13D 0 0.00000 0.00000 0.00000 -0.05501 0.03219 80 13D+1 0.00000 -0.01123 0.00000 0.00000 0.00000 81 13D-1 0.00000 0.00000 -0.01123 0.00000 0.00000 82 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 83 13D-2 0.01084 0.00000 0.00000 0.00000 0.00000 84 14D 0 0.00000 0.00000 0.00000 0.05937 0.00812 85 14D+1 0.00000 0.06664 0.00000 0.00000 0.00000 86 14D-1 0.00000 0.00000 0.06664 0.00000 0.00000 87 14D+2 0.00000 0.00000 0.00000 -0.00000 -0.00000 88 14D-2 -0.02520 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 V V V V V Eigenvalues -- 7.49341 7.49341 7.57079 9.65172 25.76312 1 1 Br 1S 0.00000 0.00000 -0.00128 0.00015 0.00000 2 2S 0.00000 0.00000 -0.00384 0.00044 0.00000 3 3S 0.00000 0.00000 0.00749 -0.00087 0.00000 4 4S 0.00000 0.00000 0.03318 -0.00415 0.00000 5 5S 0.00000 0.00000 -0.11427 0.01641 0.00000 6 6S 0.00000 0.00000 0.10871 -0.02358 0.00000 7 7S 0.00000 0.00000 0.01646 0.13122 0.00000 8 8S 0.00000 0.00000 -0.14098 -0.33514 0.00000 9 9S 0.00000 0.00000 0.18583 0.61666 0.00000 10 9PX 0.19058 0.00000 0.00000 0.00000 0.00000 11 9PY 0.00000 0.19058 0.00000 0.00000 0.08832 12 9PZ 0.00000 0.00000 0.10782 -0.33920 0.00000 13 10PX 0.04825 0.00000 0.00000 0.00000 0.00000 14 10PY 0.00000 0.04825 0.00000 0.00000 0.00023 15 10PZ 0.00000 0.00000 0.04829 -0.00060 0.00000 16 11PX 0.45041 0.00000 0.00000 0.00000 0.00000 17 11PY 0.00000 0.45041 0.00000 0.00000 0.00171 18 11PZ 0.00000 0.00000 0.45119 -0.00542 0.00000 19 12PX -1.86102 0.00000 0.00000 0.00000 0.00000 20 12PY 0.00000 -1.86102 0.00000 0.00000 -0.00864 21 12PZ 0.00000 0.00000 -1.87146 0.02270 0.00000 22 13PX 4.46986 0.00000 0.00000 0.00000 0.00000 23 13PY 0.00000 4.46986 0.00000 0.00000 0.03563 24 13PZ 0.00000 0.00000 4.57281 -0.04735 0.00000 25 14PX -4.11403 0.00000 0.00000 0.00000 0.00000 26 14PY 0.00000 -4.11403 0.00000 0.00000 -0.05514 27 14PZ 0.00000 0.00000 -4.33210 0.00798 0.00000 28 15PX 1.62907 0.00000 0.00000 0.00000 0.00000 29 15PY 0.00000 1.62907 0.00000 0.00000 0.04713 30 15PZ 0.00000 0.00000 1.86904 0.08381 0.00000 31 16PX -0.60820 0.00000 0.00000 0.00000 0.00000 32 16PY 0.00000 -0.60820 0.00000 0.00000 -0.07468 33 16PZ 0.00000 0.00000 -0.59578 0.26520 0.00000 34 17D 0 0.00000 0.00000 -0.02224 -0.00215 0.00000 35 17D+1 -0.00770 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 -0.00770 0.00000 0.00000 -0.00251 37 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.07471 0.01342 0.00000 40 18D+1 0.02699 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.02699 0.00000 0.00000 0.01186 42 18D+2 0.00000 0.00000 -0.00000 -0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 -0.05485 -0.01262 0.00000 45 19D+1 -0.02375 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 -0.02375 0.00000 0.00000 -0.01066 47 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00000 0.00000 -0.10877 -0.15306 0.00000 50 20D+1 0.00654 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00654 0.00000 0.00000 0.00582 52 20D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 2 Cl 1S 0.00000 0.00000 0.00163 0.11840 0.00000 55 2S 0.00000 0.00000 0.00667 0.48087 0.00000 56 3S 0.00000 0.00000 -0.03561 -2.66850 0.00000 57 4S 0.00000 0.00000 0.04457 3.16879 0.00000 58 5S 0.00000 0.00000 -0.12989 -1.99038 0.00000 59 6S 0.00000 0.00000 0.21682 1.52846 0.00000 60 7S 0.00000 0.00000 -0.18375 -0.97405 0.00000 61 7PX -0.05842 0.00000 0.00000 0.00000 0.00000 62 7PY 0.00000 -0.05842 0.00000 0.00000 -0.32504 63 7PZ 0.00000 0.00000 -0.16859 -0.42155 0.00000 64 8PX -0.00158 0.00000 0.00000 0.00000 0.00000 65 8PY 0.00000 -0.00158 0.00000 0.00000 -2.22163 66 8PZ 0.00000 0.00000 0.00829 0.00053 0.00000 67 9PX 0.00291 0.00000 0.00000 0.00000 0.00000 68 9PY 0.00000 0.00291 0.00000 0.00000 -1.76625 69 9PZ 0.00000 0.00000 0.00182 -0.00515 0.00000 70 10PX 0.02051 0.00000 0.00000 0.00000 0.00000 71 10PY 0.00000 0.02051 0.00000 0.00000 2.41638 72 10PZ 0.00000 0.00000 -0.07196 -0.02541 0.00000 73 11PX -0.03441 0.00000 0.00000 0.00000 0.00000 74 11PY 0.00000 -0.03441 0.00000 0.00000 -1.25726 75 11PZ 0.00000 0.00000 0.17699 0.03656 0.00000 76 12PX 0.07252 0.00000 0.00000 0.00000 0.00000 77 12PY 0.00000 0.07252 0.00000 0.00000 0.62879 78 12PZ 0.00000 0.00000 0.11019 0.39670 0.00000 79 13D 0 0.00000 0.00000 -0.00777 -0.03938 0.00000 80 13D+1 0.00464 0.00000 0.00000 0.00000 0.00000 81 13D-1 0.00000 0.00464 0.00000 0.00000 -0.00190 82 13D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 83 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 14D 0 0.00000 0.00000 0.15746 0.12508 0.00000 85 14D+1 -0.01648 0.00000 0.00000 0.00000 0.00000 86 14D-1 0.00000 -0.01648 0.00000 0.00000 0.00591 87 14D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 88 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 V V V V V Eigenvalues -- 25.76312 26.11619 47.76001 215.63112 289.69344 1 1 Br 1S 0.00000 0.00060 0.11194 -0.00002 0.00000 2 2S 0.00000 0.00239 0.50566 -0.00005 0.00000 3 3S 0.00000 -0.01177 -3.43539 0.00057 0.00000 4 4S 0.00000 0.00657 5.22533 -0.00134 0.00000 5 5S 0.00000 0.02185 -4.10848 0.00259 0.00000 6 6S 0.00000 -0.02836 2.14789 -0.00400 0.00000 7 7S 0.00000 -0.10738 -0.74466 0.02827 0.00000 8 8S 0.00000 0.19031 0.47855 -0.07239 0.00000 9 9S 0.00000 0.09684 -0.00340 0.13932 0.00000 10 9PX 0.08832 0.00000 0.00000 0.00000 -0.02984 11 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 9PZ 0.00000 -0.01441 -0.00939 -0.07611 0.00000 13 10PX 0.00023 0.00000 0.00000 0.00000 1.14711 14 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 10PZ 0.00000 -0.00008 0.00006 -0.00012 0.00000 16 11PX 0.00171 0.00000 0.00000 0.00000 -0.86107 17 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 11PZ 0.00000 -0.00089 0.00029 0.00002 0.00000 19 12PX -0.00864 0.00000 0.00000 0.00000 0.68331 20 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 12PZ 0.00000 0.00655 -0.00151 0.00015 0.00000 22 13PX 0.03563 0.00000 0.00000 0.00000 -0.83725 23 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 13PZ 0.00000 -0.06363 0.00687 0.00203 0.00000 25 14PX -0.05514 0.00000 0.00000 0.00000 0.63690 26 14PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 14PZ 0.00000 0.17031 -0.01316 -0.01038 0.00000 28 15PX 0.04713 0.00000 0.00000 0.00000 -0.23796 29 15PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 15PZ 0.00000 -0.21558 0.03068 0.02299 0.00000 31 16PX -0.07468 0.00000 0.00000 0.00000 0.09212 32 16PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 16PZ 0.00000 -0.06092 -0.12616 0.05652 0.00000 34 17D 0 0.00000 0.01583 -0.00338 -0.00022 0.00000 35 17D+1 -0.00251 0.00000 0.00000 0.00000 0.00005 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 -0.00000 -0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 -0.08803 0.02332 0.00156 0.00000 40 18D+1 0.01186 0.00000 0.00000 0.00000 -0.00030 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 -0.00000 0.00000 -0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.09157 -0.03412 -0.00103 0.00000 45 19D+1 -0.01066 0.00000 0.00000 0.00000 0.00038 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00000 0.16685 0.05273 -0.03441 0.00000 50 20D+1 0.00582 0.00000 0.00000 0.00000 -0.00049 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 -0.00000 0.00000 -0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 2 Cl 1S 0.00000 -0.00075 -0.00010 -1.54226 0.00000 55 2S 0.00000 -0.00268 -0.00016 1.91768 0.00000 56 3S 0.00000 0.02183 0.00158 -1.45197 0.00000 57 4S 0.00000 -0.04229 -0.00297 0.98765 0.00000 58 5S 0.00000 0.11768 0.01765 -0.44900 0.00000 59 6S 0.00000 -0.23235 -0.07811 0.33630 0.00000 60 7S 0.00000 -0.07540 -0.10438 -0.21939 0.00000 61 7PX -0.32504 0.00000 0.00000 0.00000 0.00911 62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 7PZ 0.00000 -0.25827 -0.03742 -0.09491 0.00000 64 8PX -2.22163 0.00000 0.00000 0.00000 0.00188 65 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 8PZ 0.00000 -2.25171 0.01416 0.00429 0.00000 67 9PX -1.76625 0.00000 0.00000 0.00000 0.00106 68 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 9PZ 0.00000 -1.77818 0.00967 0.00246 0.00000 70 10PX 2.41638 0.00000 0.00000 0.00000 -0.00423 71 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 72 10PZ 0.00000 2.50855 -0.01794 -0.00940 0.00000 73 11PX -1.25726 0.00000 0.00000 0.00000 0.00518 74 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 11PZ 0.00000 -1.39857 -0.00902 0.00974 0.00000 76 12PX 0.62879 0.00000 0.00000 0.00000 -0.01104 77 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 78 12PZ 0.00000 0.47781 -0.08340 0.08672 0.00000 79 13D 0 0.00000 0.02932 -0.00271 -0.00675 0.00000 80 13D+1 -0.00190 0.00000 0.00000 0.00000 -0.00064 81 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 82 13D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 83 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 14D 0 0.00000 -0.11266 -0.00968 0.02588 0.00000 85 14D+1 0.00591 0.00000 0.00000 0.00000 0.00220 86 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 87 14D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 88 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 V V V Eigenvalues -- 289.69344 289.809531020.52360 1 1 Br 1S 0.00000 -0.00001 -1.60285 2 2S 0.00000 -0.00003 2.05244 3 3S 0.00000 0.00038 -1.93432 4 4S 0.00000 -0.00084 1.73796 5 5S 0.00000 0.00108 -1.01653 6 6S 0.00000 -0.00014 0.50165 7 7S 0.00000 -0.01232 -0.17613 8 8S 0.00000 0.02905 0.11507 9 9S 0.00000 -0.02724 -0.00058 10 9PX 0.00000 0.00000 0.00000 11 9PY -0.02984 0.00000 0.00000 12 9PZ 0.00000 -0.01761 -0.00229 13 10PX 0.00000 0.00000 0.00000 14 10PY 1.14711 0.00000 0.00000 15 10PZ 0.00000 1.14727 -0.00003 16 11PX 0.00000 0.00000 0.00000 17 11PY -0.86107 0.00000 0.00000 18 11PZ 0.00000 -0.86215 0.00007 19 12PX 0.00000 0.00000 0.00000 20 12PY 0.68331 0.00000 0.00000 21 12PZ 0.00000 0.68816 -0.00027 22 13PX 0.00000 0.00000 0.00000 23 13PY -0.83725 0.00000 0.00000 24 13PZ 0.00000 -0.85889 0.00127 25 14PX 0.00000 0.00000 0.00000 26 14PY 0.63690 0.00000 0.00000 27 14PZ 0.00000 0.67340 -0.00255 28 15PX 0.00000 0.00000 0.00000 29 15PY -0.23796 0.00000 0.00000 30 15PZ 0.00000 -0.27367 0.00682 31 16PX 0.00000 0.00000 0.00000 32 16PY 0.09212 0.00000 0.00000 33 16PZ 0.00000 0.08677 -0.03070 34 17D 0 0.00000 0.00016 -0.00073 35 17D+1 0.00000 0.00000 0.00000 36 17D-1 0.00005 0.00000 0.00000 37 17D+2 0.00000 -0.00000 -0.00000 38 17D-2 0.00000 0.00000 0.00000 39 18D 0 0.00000 -0.00004 0.00524 40 18D+1 0.00000 0.00000 0.00000 41 18D-1 -0.00030 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 44 19D 0 0.00000 -0.00190 -0.00785 45 19D+1 0.00000 0.00000 0.00000 46 19D-1 0.00038 0.00000 0.00000 47 19D+2 0.00000 -0.00000 -0.00000 48 19D-2 0.00000 0.00000 0.00000 49 20D 0 0.00000 0.01978 0.01302 50 20D+1 0.00000 0.00000 0.00000 51 20D-1 -0.00049 0.00000 0.00000 52 20D+2 0.00000 -0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 54 2 Cl 1S 0.00000 -0.00019 0.00005 55 2S 0.00000 0.00028 -0.00012 56 3S 0.00000 -0.00030 0.00041 57 4S 0.00000 -0.00067 -0.00076 58 5S 0.00000 0.01737 0.00458 59 6S 0.00000 -0.03342 -0.01945 60 7S 0.00000 0.02446 -0.02541 61 7PX 0.00000 0.00000 0.00000 62 7PY 0.00911 0.00000 0.00000 63 7PZ 0.00000 0.02543 -0.00922 64 8PX 0.00000 0.00000 0.00000 65 8PY 0.00188 0.00000 0.00000 66 8PZ 0.00000 -0.00246 0.00163 67 9PX 0.00000 0.00000 0.00000 68 9PY 0.00106 0.00000 0.00000 69 9PZ 0.00000 -0.00101 0.00098 70 10PX 0.00000 0.00000 0.00000 71 10PY -0.00423 0.00000 0.00000 72 10PZ 0.00000 0.01244 -0.00209 73 11PX 0.00000 0.00000 0.00000 74 11PY 0.00518 0.00000 0.00000 75 11PZ 0.00000 -0.02744 -0.00367 76 12PX 0.00000 0.00000 0.00000 77 12PY -0.01104 0.00000 0.00000 78 12PZ 0.00000 -0.01907 -0.01999 79 13D 0 0.00000 0.00231 -0.00052 80 13D+1 0.00000 0.00000 0.00000 81 13D-1 -0.00064 0.00000 0.00000 82 13D+2 0.00000 -0.00000 0.00000 83 13D-2 0.00000 0.00000 0.00000 84 14D 0 0.00000 -0.02492 -0.00276 85 14D+1 0.00000 0.00000 0.00000 86 14D-1 0.00220 0.00000 0.00000 87 14D+2 0.00000 0.00000 -0.00000 88 14D-2 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 Br 1S 0.34322 2 2S 0.64174 1.25333 3 3S -0.20339 -0.61669 1.18940 4 4S -0.18309 -0.54822 1.06345 0.97634 5 5S 0.06848 0.22168 -0.60061 -0.68152 1.12784 6 6S 0.08210 0.26325 -0.67593 -0.74621 1.15053 7 7S -0.02554 -0.08273 0.22305 0.27781 -0.55701 8 8S -0.01412 -0.04562 0.12331 0.15155 -0.29615 9 9S -0.00014 -0.00047 0.00129 0.00145 -0.00272 10 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 9PZ 0.00011 0.00035 -0.00098 -0.00109 0.00194 13 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 10PZ -0.00005 -0.00017 0.00044 0.00056 -0.00117 16 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 11PZ -0.00040 -0.00129 0.00348 0.00446 -0.00957 19 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 12PZ 0.00106 0.00341 -0.00909 -0.01184 0.02481 22 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 13PZ 0.00024 0.00079 -0.00221 -0.00312 0.00728 25 14PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 14PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 14PZ -0.00068 -0.00219 0.00591 0.00790 -0.01676 28 15PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 15PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 15PZ -0.00192 -0.00621 0.01661 0.02161 -0.04418 31 16PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 16PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 16PZ -0.00088 -0.00286 0.00755 0.00975 -0.02006 34 17D 0 -0.00001 -0.00002 -0.00020 0.00104 -0.00368 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00022 0.00072 -0.00187 -0.00161 0.00173 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 -0.00039 -0.00125 0.00325 0.00384 -0.00704 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 -0.00022 -0.00071 0.00199 0.00239 -0.00462 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 -0.00000 0.00000 0.00000 -0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 2 Cl 1S 0.00006 0.00020 -0.00054 -0.00074 0.00156 55 2S 0.00018 0.00059 -0.00158 -0.00215 0.00452 56 3S -0.00040 -0.00128 0.00341 0.00460 -0.00964 57 4S -0.00072 -0.00231 0.00616 0.00830 -0.01741 58 5S 0.00137 0.00441 -0.01179 -0.01546 0.03190 59 6S 0.00147 0.00475 -0.01283 -0.01669 0.03424 60 7S 0.00039 0.00124 -0.00349 -0.00386 0.00672 61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 7PZ 0.00004 0.00013 -0.00040 -0.00023 -0.00007 64 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 8PZ 0.00022 0.00071 -0.00194 -0.00196 0.00313 67 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 9PZ -0.00008 -0.00026 0.00072 0.00073 -0.00116 70 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 72 10PZ -0.00007 -0.00022 0.00063 0.00028 0.00023 73 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 11PZ -0.00037 -0.00120 0.00332 0.00286 -0.00358 76 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 77 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 78 12PZ 0.00068 0.00218 -0.00593 -0.00784 0.01624 79 13D 0 -0.00020 -0.00065 0.00175 0.00210 -0.00404 80 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 81 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 82 13D+2 -0.00000 -0.00000 0.00000 0.00000 -0.00000 83 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 14D 0 -0.00049 -0.00159 0.00429 0.00508 -0.00964 85 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 86 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 87 14D+2 0.00000 0.00000 -0.00000 -0.00000 0.00000 88 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 6S 1.19821 7 7S -0.71426 1.44301 8 8S -0.36540 0.66309 0.31523 9 9S -0.00457 0.00859 -0.00375 0.00771 10 9PX 0.00000 0.00000 0.00000 0.00000 0.00077 11 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 9PZ 0.00297 -0.00451 0.00256 -0.00462 0.00000 13 10PX 0.00000 0.00000 0.00000 0.00000 0.00047 14 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 10PZ -0.00110 0.00236 0.00224 -0.00092 0.00000 16 11PX 0.00000 0.00000 0.00000 0.00000 0.00395 17 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 11PZ -0.00902 0.01944 0.01838 -0.00752 0.00000 19 12PX 0.00000 0.00000 0.00000 0.00000 -0.01204 20 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 12PZ 0.02415 -0.05140 -0.04653 0.01795 0.00000 22 13PX 0.00000 0.00000 0.00000 0.00000 -0.00437 23 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 13PZ 0.00719 -0.01808 -0.01704 0.00688 0.00000 25 14PX 0.00000 0.00000 0.00000 0.00000 0.00980 26 14PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 14PZ -0.01842 0.04013 0.03796 -0.01456 0.00000 28 15PX 0.00000 0.00000 0.00000 0.00000 0.02271 29 15PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 15PZ -0.04769 0.09558 0.08998 -0.03358 0.00000 31 16PX 0.00000 0.00000 0.00000 0.00000 0.01336 32 16PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 16PZ -0.02417 0.05512 0.03904 -0.00893 0.00000 34 17D 0 0.00673 -0.00830 0.00845 0.01173 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 -0.00071 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00602 -0.00759 0.00193 0.00302 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 -0.00018 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 -0.00896 0.01627 0.00343 0.00473 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 -0.00038 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 -0.00580 0.00830 0.00016 0.00330 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 -0.00063 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 2 Cl 1S 0.00160 -0.00303 -0.00499 0.00527 0.00000 55 2S 0.00464 -0.00879 -0.01439 0.01515 0.00000 56 3S -0.01005 0.01923 0.02880 -0.02880 0.00000 57 4S -0.01828 0.03595 0.05031 -0.04738 0.00000 58 5S 0.03552 -0.07198 -0.07338 0.05279 0.00000 59 6S 0.03809 -0.07236 -0.07080 0.04954 0.00000 60 7S 0.00948 -0.00997 0.00975 -0.01334 0.00000 61 7PX 0.00000 0.00000 0.00000 0.00000 -0.00071 62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 7PZ 0.00067 0.00252 0.00900 -0.00682 0.00000 64 8PX 0.00000 0.00000 0.00000 0.00000 -0.00133 65 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 8PZ 0.00659 -0.00984 0.01313 -0.01254 0.00000 67 9PX 0.00000 0.00000 0.00000 0.00000 0.00050 68 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 9PZ -0.00246 0.00353 -0.00510 0.00480 0.00000 70 10PX 0.00000 0.00000 0.00000 0.00000 0.00124 71 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 72 10PZ -0.00298 0.00294 -0.01763 0.01298 0.00000 73 11PX 0.00000 0.00000 0.00000 0.00000 0.00299 74 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 11PZ -0.01210 0.01561 -0.03875 0.03260 0.00000 76 12PX 0.00000 0.00000 0.00000 0.00000 0.00079 77 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 78 12PZ 0.01625 -0.03034 -0.03497 0.01485 0.00000 79 13D 0 -0.00546 0.01016 0.00246 0.00179 0.00000 80 13D+1 0.00000 0.00000 0.00000 0.00000 0.00048 81 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 82 13D+2 -0.00000 0.00000 0.00000 -0.00000 0.00000 83 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 14D 0 -0.01319 0.02411 0.00415 0.00610 0.00000 85 14D+1 0.00000 0.00000 0.00000 0.00000 0.00150 86 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 87 14D+2 0.00000 -0.00000 0.00000 -0.00000 0.00000 88 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 9PY 0.00077 12 9PZ 0.00000 0.00278 13 10PX 0.00000 0.00000 0.03805 14 10PY 0.00047 0.00000 0.00000 0.03805 15 10PZ 0.00000 0.00046 0.00000 0.00000 0.03782 16 11PX 0.00000 0.00000 0.28202 0.00000 0.00000 17 11PY 0.00395 0.00000 0.00000 0.28202 0.00000 18 11PZ 0.00000 0.00381 0.00000 0.00000 0.28009 19 12PX 0.00000 0.00000 -0.09299 0.00000 0.00000 20 12PY -0.01204 0.00000 0.00000 -0.09299 0.00000 21 12PZ 0.00000 -0.01090 0.00000 0.00000 -0.08793 22 13PX 0.00000 0.00000 -0.03287 0.00000 0.00000 23 13PY -0.00437 0.00000 0.00000 -0.03287 0.00000 24 13PZ 0.00000 -0.00414 0.00000 0.00000 -0.03135 25 14PX 0.00000 0.00000 0.00631 0.00000 0.00000 26 14PY 0.00980 0.00000 0.00000 0.00631 0.00000 27 14PZ 0.00000 0.00869 0.00000 0.00000 0.00228 28 15PX 0.00000 0.00000 0.01618 0.00000 0.00000 29 15PY 0.02271 0.00000 0.00000 0.01618 0.00000 30 15PZ 0.00000 0.02009 0.00000 0.00000 0.00697 31 16PX 0.00000 0.00000 0.01053 0.00000 0.00000 32 16PY 0.01336 0.00000 0.00000 0.01053 0.00000 33 16PZ 0.00000 0.00526 0.00000 0.00000 0.00308 34 17D 0 0.00000 -0.00383 0.00000 0.00000 0.00041 35 17D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 36 17D-1 -0.00071 0.00000 0.00000 -0.00001 0.00000 37 17D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 -0.00069 0.00000 0.00000 0.00037 40 18D+1 0.00000 0.00000 0.00012 0.00000 0.00000 41 18D-1 -0.00018 0.00000 0.00000 0.00012 0.00000 42 18D+2 0.00000 -0.00000 0.00000 0.00000 -0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 -0.00267 0.00000 0.00000 -0.00067 45 19D+1 0.00000 0.00000 -0.00020 0.00000 0.00000 46 19D-1 -0.00038 0.00000 0.00000 -0.00020 0.00000 47 19D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00000 -0.00188 0.00000 0.00000 -0.00064 50 20D+1 0.00000 0.00000 -0.00021 0.00000 0.00000 51 20D-1 -0.00063 0.00000 0.00000 -0.00021 0.00000 52 20D+2 0.00000 -0.00000 0.00000 0.00000 -0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 2 Cl 1S 0.00000 -0.00312 0.00000 0.00000 -0.00004 55 2S 0.00000 -0.00896 0.00000 0.00000 -0.00012 56 3S 0.00000 0.01710 0.00000 0.00000 0.00023 57 4S 0.00000 0.02841 0.00000 0.00000 0.00044 58 5S 0.00000 -0.03265 0.00000 0.00000 -0.00041 59 6S 0.00000 -0.03058 0.00000 0.00000 -0.00035 60 7S 0.00000 0.00800 0.00000 0.00000 0.00194 61 7PX 0.00000 0.00000 -0.00028 0.00000 0.00000 62 7PY -0.00071 0.00000 0.00000 -0.00028 0.00000 63 7PZ 0.00000 0.00411 0.00000 0.00000 0.00115 64 8PX 0.00000 0.00000 0.00053 0.00000 0.00000 65 8PY -0.00133 0.00000 0.00000 0.00053 0.00000 66 8PZ 0.00000 0.00743 0.00000 0.00000 0.00324 67 9PX 0.00000 0.00000 -0.00019 0.00000 0.00000 68 9PY 0.00050 0.00000 0.00000 -0.00019 0.00000 69 9PZ 0.00000 -0.00284 0.00000 0.00000 -0.00123 70 10PX 0.00000 0.00000 -0.00074 0.00000 0.00000 71 10PY 0.00124 0.00000 0.00000 -0.00074 0.00000 72 10PZ 0.00000 -0.00770 0.00000 0.00000 -0.00351 73 11PX 0.00000 0.00000 -0.00136 0.00000 0.00000 74 11PY 0.00299 0.00000 0.00000 -0.00136 0.00000 75 11PZ 0.00000 -0.01936 0.00000 0.00000 -0.00829 76 12PX 0.00000 0.00000 -0.00169 0.00000 0.00000 77 12PY 0.00079 0.00000 0.00000 -0.00169 0.00000 78 12PZ 0.00000 -0.00888 0.00000 0.00000 -0.00371 79 13D 0 0.00000 -0.00107 0.00000 0.00000 -0.00034 80 13D+1 0.00000 0.00000 0.00033 0.00000 0.00000 81 13D-1 0.00048 0.00000 0.00000 0.00033 0.00000 82 13D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 83 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 14D 0 0.00000 -0.00365 0.00000 0.00000 -0.00098 85 14D+1 0.00000 0.00000 0.00102 0.00000 0.00000 86 14D-1 0.00150 0.00000 0.00000 0.00102 0.00000 87 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 88 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 11PX 2.09333 17 11PY 0.00000 2.09333 18 11PZ 0.00000 0.00000 2.07751 19 12PX -0.75879 0.00000 0.00000 1.74111 20 12PY 0.00000 -0.75879 0.00000 0.00000 1.74111 21 12PZ 0.00000 0.00000 -0.71709 0.00000 0.00000 22 13PX -0.26303 0.00000 0.00000 0.50417 0.00000 23 13PY 0.00000 -0.26303 0.00000 0.00000 0.50417 24 13PZ 0.00000 0.00000 -0.25044 0.00000 0.00000 25 14PX 0.05047 0.00000 0.00000 -0.10307 0.00000 26 14PY 0.00000 0.05047 0.00000 0.00000 -0.10307 27 14PZ 0.00000 0.00000 0.01707 0.00000 0.00000 28 15PX 0.13420 0.00000 0.00000 -0.36599 0.00000 29 15PY 0.00000 0.13420 0.00000 0.00000 -0.36599 30 15PZ 0.00000 0.00000 0.05832 0.00000 0.00000 31 16PX 0.08660 0.00000 0.00000 -0.22125 0.00000 32 16PY 0.00000 0.08660 0.00000 0.00000 -0.22125 33 16PZ 0.00000 0.00000 0.02513 0.00000 0.00000 34 17D 0 0.00000 0.00000 0.00337 0.00000 0.00000 35 17D+1 -0.00005 0.00000 0.00000 0.00004 0.00000 36 17D-1 0.00000 -0.00005 0.00000 0.00000 0.00004 37 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00304 0.00000 0.00000 40 18D+1 0.00096 0.00000 0.00000 -0.00179 0.00000 41 18D-1 0.00000 0.00096 0.00000 0.00000 -0.00179 42 18D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 -0.00548 0.00000 0.00000 45 19D+1 -0.00161 0.00000 0.00000 0.00383 0.00000 46 19D-1 0.00000 -0.00161 0.00000 0.00000 0.00383 47 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00000 0.00000 -0.00534 0.00000 0.00000 50 20D+1 -0.00174 0.00000 0.00000 0.00457 0.00000 51 20D-1 0.00000 -0.00174 0.00000 0.00000 0.00457 52 20D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 2 Cl 1S 0.00000 0.00000 -0.00036 0.00000 0.00000 55 2S 0.00000 0.00000 -0.00100 0.00000 0.00000 56 3S 0.00000 0.00000 0.00187 0.00000 0.00000 57 4S 0.00000 0.00000 0.00362 0.00000 0.00000 58 5S 0.00000 0.00000 -0.00335 0.00000 0.00000 59 6S 0.00000 0.00000 -0.00270 0.00000 0.00000 60 7S 0.00000 0.00000 0.01591 0.00000 0.00000 61 7PX -0.00230 0.00000 0.00000 0.00651 0.00000 62 7PY 0.00000 -0.00230 0.00000 0.00000 0.00651 63 7PZ 0.00000 0.00000 0.00943 0.00000 0.00000 64 8PX 0.00434 0.00000 0.00000 -0.01138 0.00000 65 8PY 0.00000 0.00434 0.00000 0.00000 -0.01138 66 8PZ 0.00000 0.00000 0.02673 0.00000 0.00000 67 9PX -0.00159 0.00000 0.00000 0.00425 0.00000 68 9PY 0.00000 -0.00159 0.00000 0.00000 0.00425 69 9PZ 0.00000 0.00000 -0.01012 0.00000 0.00000 70 10PX -0.00612 0.00000 0.00000 0.01594 0.00000 71 10PY 0.00000 -0.00612 0.00000 0.00000 0.01594 72 10PZ 0.00000 0.00000 -0.02900 0.00000 0.00000 73 11PX -0.01118 0.00000 0.00000 0.02980 0.00000 74 11PY 0.00000 -0.01118 0.00000 0.00000 0.02980 75 11PZ 0.00000 0.00000 -0.06827 0.00000 0.00000 76 12PX -0.01391 0.00000 0.00000 0.03597 0.00000 77 12PY 0.00000 -0.01391 0.00000 0.00000 0.03597 78 12PZ 0.00000 0.00000 -0.03052 0.00000 0.00000 79 13D 0 0.00000 0.00000 -0.00277 0.00000 0.00000 80 13D+1 0.00276 0.00000 0.00000 -0.00726 0.00000 81 13D-1 0.00000 0.00276 0.00000 0.00000 -0.00726 82 13D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 83 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 14D 0 0.00000 0.00000 -0.00803 0.00000 0.00000 85 14D+1 0.00844 0.00000 0.00000 -0.02195 0.00000 86 14D-1 0.00000 0.00844 0.00000 0.00000 -0.02195 87 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 88 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 12PZ 1.63207 22 13PX 0.00000 0.14844 23 13PY 0.00000 0.00000 0.14844 24 13PZ 0.46843 0.00000 0.00000 0.13629 25 14PX 0.00000 -0.04339 0.00000 0.00000 0.13637 26 14PY 0.00000 0.00000 -0.04339 0.00000 0.00000 27 14PZ -0.01309 0.00000 0.00000 -0.01048 0.00000 28 15PX 0.00000 -0.13467 0.00000 0.00000 0.30711 29 15PY 0.00000 0.00000 -0.13467 0.00000 0.00000 30 15PZ -0.16841 0.00000 0.00000 -0.06261 0.00000 31 16PX 0.00000 -0.08178 0.00000 0.00000 0.18629 32 16PY 0.00000 0.00000 -0.08178 0.00000 0.00000 33 16PZ -0.06021 0.00000 0.00000 -0.02234 0.00000 34 17D 0 -0.00902 0.00000 0.00000 -0.00266 0.00000 35 17D+1 0.00000 -0.00068 0.00000 0.00000 -0.00035 36 17D-1 0.00000 0.00000 -0.00068 0.00000 0.00000 37 17D+2 -0.00000 0.00000 0.00000 -0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 -0.00725 0.00000 0.00000 -0.00241 0.00000 40 18D+1 0.00000 -0.00079 0.00000 0.00000 0.00037 41 18D-1 0.00000 0.00000 -0.00079 0.00000 0.00000 42 18D+2 -0.00000 0.00000 0.00000 -0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.01370 0.00000 0.00000 0.00516 0.00000 45 19D+1 0.00000 0.00121 0.00000 0.00000 -0.00227 46 19D-1 0.00000 0.00000 0.00121 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.01494 0.00000 0.00000 0.00554 0.00000 50 20D+1 0.00000 0.00143 0.00000 0.00000 -0.00311 51 20D-1 0.00000 0.00000 0.00143 0.00000 0.00000 52 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 2 Cl 1S 0.00086 0.00000 0.00000 0.00044 0.00000 55 2S 0.00242 0.00000 0.00000 0.00125 0.00000 56 3S -0.00451 0.00000 0.00000 -0.00240 0.00000 57 4S -0.00873 0.00000 0.00000 -0.00457 0.00000 58 5S 0.00846 0.00000 0.00000 0.00517 0.00000 59 6S 0.00440 0.00000 0.00000 0.00364 0.00000 60 7S -0.03986 0.00000 0.00000 -0.01508 0.00000 61 7PX 0.00000 0.00216 0.00000 0.00000 -0.00469 62 7PY 0.00000 0.00000 0.00216 0.00000 0.00000 63 7PZ -0.02302 0.00000 0.00000 -0.00869 0.00000 64 8PX 0.00000 -0.00557 0.00000 0.00000 0.01386 65 8PY 0.00000 0.00000 -0.00557 0.00000 0.00000 66 8PZ -0.06960 0.00000 0.00000 -0.02553 0.00000 67 9PX 0.00000 0.00208 0.00000 0.00000 -0.00518 68 9PY 0.00000 0.00000 0.00208 0.00000 0.00000 69 9PZ 0.02631 0.00000 0.00000 0.00967 0.00000 70 10PX 0.00000 0.00746 0.00000 0.00000 -0.01838 71 10PY 0.00000 0.00000 0.00746 0.00000 0.00000 72 10PZ 0.07589 0.00000 0.00000 0.02815 0.00000 73 11PX 0.00000 0.01439 0.00000 0.00000 -0.03574 74 11PY 0.00000 0.00000 0.01439 0.00000 0.00000 75 11PZ 0.17613 0.00000 0.00000 0.06556 0.00000 76 12PX 0.00000 0.01539 0.00000 0.00000 -0.03694 77 12PY 0.00000 0.00000 0.01539 0.00000 0.00000 78 12PZ 0.07832 0.00000 0.00000 0.02916 0.00000 79 13D 0 0.00727 0.00000 0.00000 0.00271 0.00000 80 13D+1 0.00000 -0.00264 0.00000 0.00000 0.00598 81 13D-1 0.00000 0.00000 -0.00264 0.00000 0.00000 82 13D+2 -0.00000 0.00000 0.00000 -0.00000 0.00000 83 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 14D 0 0.01958 0.00000 0.00000 0.00744 0.00000 85 14D+1 0.00000 -0.00798 0.00000 0.00000 0.01807 86 14D-1 0.00000 0.00000 -0.00798 0.00000 0.00000 87 14D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 88 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 14PY 0.13637 27 14PZ 0.00000 0.05895 28 15PX 0.00000 0.00000 0.70429 29 15PY 0.30711 0.00000 0.00000 0.70429 30 15PZ 0.00000 0.13560 0.00000 0.00000 0.32514 31 16PX 0.00000 0.00000 0.42507 0.00000 0.00000 32 16PY 0.18629 0.00000 0.00000 0.42507 0.00000 33 16PZ 0.00000 0.04820 0.00000 0.00000 0.11620 34 17D 0 0.00000 0.00460 0.00000 0.00000 0.02407 35 17D+1 0.00000 0.00000 0.00360 0.00000 0.00000 36 17D-1 -0.00035 0.00000 0.00000 0.00360 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00420 0.00000 0.00000 0.01459 40 18D+1 0.00000 0.00000 0.00262 0.00000 0.00000 41 18D-1 0.00037 0.00000 0.00000 0.00262 0.00000 42 18D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 -0.01071 0.00000 0.00000 -0.02469 45 19D+1 0.00000 0.00000 -0.00589 0.00000 0.00000 46 19D-1 -0.00227 0.00000 0.00000 -0.00589 0.00000 47 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00000 -0.01167 0.00000 0.00000 -0.02772 50 20D+1 0.00000 0.00000 -0.00896 0.00000 0.00000 51 20D-1 -0.00311 0.00000 0.00000 -0.00896 0.00000 52 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 2 Cl 1S 0.00000 -0.00071 0.00000 0.00000 -0.00035 55 2S 0.00000 -0.00201 0.00000 0.00000 -0.00089 56 3S 0.00000 0.00376 0.00000 0.00000 0.00128 57 4S 0.00000 0.00692 0.00000 0.00000 0.00348 58 5S 0.00000 -0.00578 0.00000 0.00000 0.00262 59 6S 0.00000 -0.00388 0.00000 0.00000 0.00622 60 7S 0.00000 0.03203 0.00000 0.00000 0.07510 61 7PX 0.00000 0.00000 -0.01258 0.00000 0.00000 62 7PY -0.00469 0.00000 0.00000 -0.01258 0.00000 63 7PZ 0.00000 0.01857 0.00000 0.00000 0.04386 64 8PX 0.00000 0.00000 0.02061 0.00000 0.00000 65 8PY 0.01386 0.00000 0.00000 0.02061 0.00000 66 8PZ 0.00000 0.05524 0.00000 0.00000 0.13398 67 9PX 0.00000 0.00000 -0.00767 0.00000 0.00000 68 9PY -0.00518 0.00000 0.00000 -0.00767 0.00000 69 9PZ 0.00000 -0.02097 0.00000 0.00000 -0.05079 70 10PX 0.00000 0.00000 -0.02919 0.00000 0.00000 71 10PY -0.01838 0.00000 0.00000 -0.02919 0.00000 72 10PZ 0.00000 -0.06043 0.00000 0.00000 -0.14567 73 11PX 0.00000 0.00000 -0.05396 0.00000 0.00000 74 11PY -0.03574 0.00000 0.00000 -0.05396 0.00000 75 11PZ 0.00000 -0.14159 0.00000 0.00000 -0.34061 76 12PX 0.00000 0.00000 -0.06716 0.00000 0.00000 77 12PY -0.03694 0.00000 0.00000 -0.06716 0.00000 78 12PZ 0.00000 -0.06302 0.00000 0.00000 -0.15142 79 13D 0 0.00000 -0.00571 0.00000 0.00000 -0.01365 80 13D+1 0.00000 0.00000 0.01391 0.00000 0.00000 81 13D-1 0.00598 0.00000 0.00000 0.01391 0.00000 82 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 83 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 14D 0 0.00000 -0.01617 0.00000 0.00000 -0.03818 85 14D+1 0.00000 0.00000 0.04228 0.00000 0.00000 86 14D-1 0.01807 0.00000 0.00000 0.04228 0.00000 87 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 88 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 16PX 0.26015 32 16PY 0.00000 0.26015 33 16PZ 0.00000 0.00000 0.04455 34 17D 0 0.00000 0.00000 -0.01112 1.31279 35 17D+1 -0.00213 0.00000 0.00000 0.00000 1.31353 36 17D-1 0.00000 -0.00213 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 -0.00000 -0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 -0.00204 0.45886 0.00000 40 18D+1 -0.00017 0.00000 0.00000 0.00000 0.45660 41 18D-1 0.00000 -0.00017 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.00000 -0.00000 -0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 -0.00862 0.06771 0.00000 45 19D+1 -0.00228 0.00000 0.00000 0.00000 0.07111 46 19D-1 0.00000 -0.00228 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00000 0.00000 -0.01031 0.03290 0.00000 50 20D+1 -0.00212 0.00000 0.00000 0.00000 0.02834 51 20D-1 0.00000 -0.00212 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 2 Cl 1S 0.00000 0.00000 0.00318 -0.00076 0.00000 55 2S 0.00000 0.00000 0.00916 -0.00216 0.00000 56 3S 0.00000 0.00000 -0.01816 0.00434 0.00000 57 4S 0.00000 0.00000 -0.03119 0.00848 0.00000 58 5S 0.00000 0.00000 0.04430 -0.01208 0.00000 59 6S 0.00000 0.00000 0.04276 -0.02296 0.00000 60 7S 0.00000 0.00000 0.02276 -0.01109 0.00000 61 7PX -0.00442 0.00000 0.00000 0.00000 -0.00171 62 7PY 0.00000 -0.00442 0.00000 0.00000 0.00000 63 7PZ 0.00000 0.00000 0.01383 0.00426 0.00000 64 8PX 0.03210 0.00000 0.00000 0.00000 -0.00750 65 8PY 0.00000 0.03210 0.00000 0.00000 0.00000 66 8PZ 0.00000 0.00000 0.04887 0.00769 0.00000 67 9PX -0.01205 0.00000 0.00000 0.00000 0.00276 68 9PY 0.00000 -0.01205 0.00000 0.00000 0.00000 69 9PZ 0.00000 0.00000 -0.01850 -0.00245 0.00000 70 10PX -0.04027 0.00000 0.00000 0.00000 0.00896 71 10PY 0.00000 -0.04027 0.00000 0.00000 0.00000 72 10PZ 0.00000 0.00000 -0.05356 -0.01041 0.00000 73 11PX -0.08154 0.00000 0.00000 0.00000 0.01830 74 11PY 0.00000 -0.08154 0.00000 0.00000 0.00000 75 11PZ 0.00000 0.00000 -0.12354 -0.01897 0.00000 76 12PX -0.07120 0.00000 0.00000 0.00000 0.01779 77 12PY 0.00000 -0.07120 0.00000 0.00000 0.00000 78 12PZ 0.00000 0.00000 -0.05450 -0.02191 0.00000 79 13D 0 0.00000 0.00000 -0.00448 -0.00169 0.00000 80 13D+1 0.00804 0.00000 0.00000 0.00000 -0.00023 81 13D-1 0.00000 0.00804 0.00000 0.00000 0.00000 82 13D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 83 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 14D 0 0.00000 0.00000 -0.01184 -0.00071 0.00000 85 14D+1 0.02404 0.00000 0.00000 0.00000 0.00323 86 14D-1 0.00000 0.02404 0.00000 0.00000 0.00000 87 14D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 88 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 17D-1 1.31353 37 17D+2 0.00000 1.31630 38 17D-2 0.00000 0.00000 1.31630 39 18D 0 0.00000 -0.00000 0.00000 0.16057 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.15874 41 18D-1 0.45660 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.45437 0.00000 -0.00000 0.00000 43 18D-2 0.00000 0.00000 0.45437 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 0.02295 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.02460 46 19D-1 0.07111 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.07272 0.00000 -0.00000 0.00000 48 19D-2 0.00000 0.00000 0.07271 0.00000 0.00000 49 20D 0 0.00000 0.00000 0.00000 0.01089 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00959 51 20D-1 0.02834 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.02669 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.02669 0.00000 0.00000 54 2 Cl 1S 0.00000 -0.00000 0.00000 -0.00058 0.00000 55 2S 0.00000 -0.00000 0.00000 -0.00166 0.00000 56 3S 0.00000 -0.00000 0.00000 0.00333 0.00000 57 4S 0.00000 -0.00000 0.00000 0.00630 0.00000 58 5S 0.00000 0.00000 0.00000 -0.00905 0.00000 59 6S 0.00000 -0.00000 0.00000 -0.01236 0.00000 60 7S 0.00000 -0.00000 0.00000 -0.00184 0.00000 61 7PX 0.00000 0.00000 0.00000 0.00000 -0.00085 62 7PY -0.00171 0.00000 0.00000 0.00000 0.00000 63 7PZ 0.00000 -0.00000 0.00000 0.00256 0.00000 64 8PX 0.00000 0.00000 0.00000 0.00000 -0.00397 65 8PY -0.00750 0.00000 0.00000 0.00000 0.00000 66 8PZ 0.00000 0.00000 0.00000 0.00508 0.00000 67 9PX 0.00000 0.00000 0.00000 0.00000 0.00147 68 9PY 0.00276 0.00000 0.00000 0.00000 0.00000 69 9PZ 0.00000 -0.00000 0.00000 -0.00178 0.00000 70 10PX 0.00000 0.00000 0.00000 0.00000 0.00470 71 10PY 0.00896 0.00000 0.00000 0.00000 0.00000 72 10PZ 0.00000 -0.00000 0.00000 -0.00638 0.00000 73 11PX 0.00000 0.00000 0.00000 0.00000 0.00982 74 11PY 0.01830 0.00000 0.00000 0.00000 0.00000 75 11PZ 0.00000 -0.00000 0.00000 -0.01325 0.00000 76 12PX 0.00000 0.00000 0.00000 0.00000 0.00828 77 12PY 0.01779 0.00000 0.00000 0.00000 0.00000 78 12PZ 0.00000 -0.00000 0.00000 -0.01050 0.00000 79 13D 0 0.00000 0.00000 0.00000 -0.00094 0.00000 80 13D+1 0.00000 0.00000 0.00000 0.00000 -0.00003 81 13D-1 -0.00023 0.00000 0.00000 0.00000 0.00000 82 13D+2 0.00000 0.00021 0.00000 -0.00000 0.00000 83 13D-2 0.00000 0.00000 0.00021 0.00000 0.00000 84 14D 0 0.00000 -0.00000 0.00000 -0.00129 0.00000 85 14D+1 0.00000 0.00000 0.00000 0.00000 0.00131 86 14D-1 0.00323 0.00000 0.00000 0.00000 0.00000 87 14D+2 0.00000 -0.00093 0.00000 0.00000 0.00000 88 14D-2 0.00000 0.00000 -0.00093 0.00000 0.00000 41 42 43 44 45 41 18D-1 0.15874 42 18D+2 0.00000 0.15684 43 18D-2 0.00000 0.00000 0.15684 44 19D 0 0.00000 0.00000 0.00000 0.00632 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00454 46 19D-1 0.02460 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.02510 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.02510 0.00000 0.00000 49 20D 0 0.00000 0.00000 0.00000 0.00421 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00304 51 20D-1 0.00959 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00921 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00921 0.00000 0.00000 54 2 Cl 1S 0.00000 0.00000 0.00000 0.00096 0.00000 55 2S 0.00000 0.00000 0.00000 0.00275 0.00000 56 3S 0.00000 -0.00000 0.00000 -0.00550 0.00000 57 4S 0.00000 -0.00000 0.00000 -0.01017 0.00000 58 5S 0.00000 0.00000 0.00000 0.01459 0.00000 59 6S 0.00000 0.00000 0.00000 0.01240 0.00000 60 7S 0.00000 -0.00000 0.00000 -0.00856 0.00000 61 7PX 0.00000 0.00000 0.00000 0.00000 0.00136 62 7PY -0.00085 0.00000 0.00000 0.00000 0.00000 63 7PZ 0.00000 -0.00000 0.00000 -0.00407 0.00000 64 8PX 0.00000 0.00000 0.00000 0.00000 0.00766 65 8PY -0.00397 0.00000 0.00000 0.00000 0.00000 66 8PZ 0.00000 0.00000 0.00000 -0.01021 0.00000 67 9PX 0.00000 0.00000 0.00000 0.00000 -0.00290 68 9PY 0.00147 0.00000 0.00000 0.00000 0.00000 69 9PZ 0.00000 0.00000 0.00000 0.00392 0.00000 70 10PX 0.00000 0.00000 0.00000 0.00000 -0.00883 71 10PY 0.00470 0.00000 0.00000 0.00000 0.00000 72 10PZ 0.00000 -0.00000 0.00000 0.01109 0.00000 73 11PX 0.00000 0.00000 0.00000 0.00000 -0.01922 74 11PY 0.00982 0.00000 0.00000 0.00000 0.00000 75 11PZ 0.00000 -0.00000 0.00000 0.02692 0.00000 76 12PX 0.00000 0.00000 0.00000 0.00000 -0.01140 77 12PY 0.00828 0.00000 0.00000 0.00000 0.00000 78 12PZ 0.00000 -0.00000 0.00000 0.01088 0.00000 79 13D 0 0.00000 0.00000 0.00000 0.00131 0.00000 80 13D+1 0.00000 0.00000 0.00000 0.00000 -0.00028 81 13D-1 -0.00003 0.00000 0.00000 0.00000 0.00000 82 13D+2 0.00000 0.00007 0.00000 -0.00000 0.00000 83 13D-2 0.00000 0.00000 0.00007 0.00000 0.00000 84 14D 0 0.00000 -0.00000 0.00000 0.00412 0.00000 85 14D+1 0.00000 0.00000 0.00000 0.00000 -0.00081 86 14D-1 0.00131 0.00000 0.00000 0.00000 0.00000 87 14D+2 0.00000 -0.00032 0.00000 -0.00000 0.00000 88 14D-2 0.00000 0.00000 -0.00032 0.00000 0.00000 46 47 48 49 50 46 19D-1 0.00454 47 19D+2 0.00000 0.00402 48 19D-2 0.00000 0.00000 0.00402 49 20D 0 0.00000 0.00000 0.00000 0.00351 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00393 51 20D-1 0.00304 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00147 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00147 0.00000 0.00000 54 2 Cl 1S 0.00000 -0.00000 0.00000 -0.00053 0.00000 55 2S 0.00000 -0.00000 0.00000 -0.00155 0.00000 56 3S 0.00000 0.00000 0.00000 0.00284 0.00000 57 4S 0.00000 0.00000 0.00000 0.00396 0.00000 58 5S 0.00000 -0.00000 0.00000 -0.00312 0.00000 59 6S 0.00000 -0.00000 0.00000 -0.00392 0.00000 60 7S 0.00000 -0.00000 0.00000 -0.00702 0.00000 61 7PX 0.00000 0.00000 0.00000 0.00000 0.00312 62 7PY 0.00136 0.00000 0.00000 0.00000 0.00000 63 7PZ 0.00000 -0.00000 0.00000 -0.00374 0.00000 64 8PX 0.00000 0.00000 0.00000 0.00000 0.01796 65 8PY 0.00766 0.00000 0.00000 0.00000 0.00000 66 8PZ 0.00000 -0.00000 0.00000 -0.01226 0.00000 67 9PX 0.00000 0.00000 0.00000 0.00000 -0.00679 68 9PY -0.00290 0.00000 0.00000 0.00000 0.00000 69 9PZ 0.00000 0.00000 0.00000 0.00465 0.00000 70 10PX 0.00000 0.00000 0.00000 0.00000 -0.02085 71 10PY -0.00883 0.00000 0.00000 0.00000 0.00000 72 10PZ 0.00000 -0.00000 0.00000 0.01307 0.00000 73 11PX 0.00000 0.00000 0.00000 0.00000 -0.04522 74 11PY -0.01922 0.00000 0.00000 0.00000 0.00000 75 11PZ 0.00000 -0.00000 0.00000 0.03074 0.00000 76 12PX 0.00000 0.00000 0.00000 0.00000 -0.02773 77 12PY -0.01140 0.00000 0.00000 0.00000 0.00000 78 12PZ 0.00000 -0.00000 0.00000 0.01280 0.00000 79 13D 0 0.00000 0.00000 0.00000 0.00131 0.00000 80 13D+1 0.00000 0.00000 0.00000 0.00000 -0.00052 81 13D-1 -0.00028 0.00000 0.00000 0.00000 0.00000 82 13D+2 0.00000 0.00001 0.00000 -0.00000 0.00000 83 13D-2 0.00000 0.00000 0.00001 0.00000 0.00000 84 14D 0 0.00000 -0.00000 0.00000 0.00367 0.00000 85 14D+1 0.00000 0.00000 0.00000 0.00000 -0.00186 86 14D-1 -0.00081 0.00000 0.00000 0.00000 0.00000 87 14D+2 0.00000 -0.00005 0.00000 -0.00000 0.00000 88 14D-2 0.00000 0.00000 -0.00005 0.00000 0.00000 51 52 53 54 55 51 20D-1 0.00393 52 20D+2 0.00000 0.00054 53 20D-2 0.00000 0.00000 0.00054 54 2 Cl 1S 0.00000 0.00000 0.00000 0.37156 55 2S 0.00000 0.00000 0.00000 0.62681 1.09437 56 3S 0.00000 -0.00000 0.00000 -0.12659 -0.35652 57 4S 0.00000 -0.00000 0.00000 -0.18469 -0.49810 58 5S 0.00000 -0.00000 0.00000 0.03734 0.10799 59 6S 0.00000 -0.00000 0.00000 0.05163 0.14797 60 7S 0.00000 -0.00000 0.00000 -0.00741 -0.02131 61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 7PY 0.00312 0.00000 0.00000 0.00000 0.00000 63 7PZ 0.00000 -0.00000 0.00000 -0.00318 -0.00917 64 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 8PY 0.01796 0.00000 0.00000 0.00000 0.00000 66 8PZ 0.00000 -0.00000 0.00000 0.00184 0.00528 67 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 9PY -0.00679 0.00000 0.00000 0.00000 0.00000 69 9PZ 0.00000 0.00000 0.00000 -0.00060 -0.00176 70 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 10PY -0.02085 0.00000 0.00000 0.00000 0.00000 72 10PZ 0.00000 -0.00000 0.00000 -0.00249 -0.00710 73 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 11PY -0.04522 0.00000 0.00000 0.00000 0.00000 75 11PZ 0.00000 -0.00000 0.00000 -0.00335 -0.00973 76 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 77 12PY -0.02773 0.00000 0.00000 0.00000 0.00000 78 12PZ 0.00000 -0.00000 0.00000 0.00045 0.00132 79 13D 0 0.00000 0.00000 0.00000 -0.00010 -0.00025 80 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 81 13D-1 -0.00052 0.00000 0.00000 0.00000 0.00000 82 13D+2 0.00000 0.00000 0.00000 -0.00000 -0.00000 83 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 14D 0 0.00000 -0.00000 0.00000 0.00182 0.00520 85 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 86 14D-1 -0.00186 0.00000 0.00000 0.00000 0.00000 87 14D+2 0.00000 -0.00002 0.00000 0.00000 0.00000 88 14D-2 0.00000 0.00000 -0.00002 0.00000 0.00000 56 57 58 59 60 56 3S 0.59887 57 4S 0.79811 1.09781 58 5S -0.23538 -0.47175 0.84644 59 6S -0.29573 -0.53135 0.77111 0.71509 60 7S 0.04002 0.06463 -0.06649 -0.06250 0.02479 61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 7PZ 0.01729 0.02808 -0.02914 -0.02731 0.01317 64 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 8PZ -0.01108 -0.01934 0.03467 0.03330 0.02956 67 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 9PZ 0.00383 0.00675 -0.01250 -0.01203 -0.01126 70 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 72 10PZ 0.01442 0.02606 -0.04382 -0.04239 -0.03128 73 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 11PZ 0.02091 0.03851 -0.07258 -0.07126 -0.07609 76 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 77 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 78 12PZ -0.00128 0.00087 -0.01735 -0.01677 -0.03409 79 13D 0 0.00019 -0.00049 0.00279 0.00214 -0.00372 80 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 81 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 82 13D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 83 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 14D 0 -0.01010 -0.01769 0.02230 0.02017 -0.01180 85 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 86 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 87 14D+2 0.00000 0.00000 -0.00000 -0.00000 0.00000 88 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 7PX 0.00304 62 7PY 0.00000 0.00304 63 7PZ 0.00000 0.00000 0.00722 64 8PX 0.01726 0.00000 0.00000 1.40356 65 8PY 0.00000 0.01726 0.00000 0.00000 1.40356 66 8PZ 0.00000 0.00000 0.01736 0.00000 0.00000 67 9PX -0.00651 0.00000 0.00000 -0.47985 0.00000 68 9PY 0.00000 -0.00651 0.00000 0.00000 -0.47985 69 9PZ 0.00000 0.00000 -0.00660 0.00000 0.00000 70 10PX -0.01953 0.00000 0.00000 -0.04123 0.00000 71 10PY 0.00000 -0.01953 0.00000 0.00000 -0.04123 72 10PZ 0.00000 0.00000 -0.01850 0.00000 0.00000 73 11PX -0.04244 0.00000 0.00000 -0.27008 0.00000 74 11PY 0.00000 -0.04244 0.00000 0.00000 -0.27008 75 11PZ 0.00000 0.00000 -0.04449 0.00000 0.00000 76 12PX -0.02597 0.00000 0.00000 -0.16982 0.00000 77 12PY 0.00000 -0.02597 0.00000 0.00000 -0.16982 78 12PZ 0.00000 0.00000 -0.02007 0.00000 0.00000 79 13D 0 0.00000 0.00000 -0.00206 0.00000 0.00000 80 13D+1 -0.00056 0.00000 0.00000 -0.00045 0.00000 81 13D-1 0.00000 -0.00056 0.00000 0.00000 -0.00045 82 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 83 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 14D 0 0.00000 0.00000 -0.00634 0.00000 0.00000 85 14D+1 -0.00206 0.00000 0.00000 -0.00704 0.00000 86 14D-1 0.00000 -0.00206 0.00000 0.00000 -0.00704 87 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 88 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 8PZ 1.35261 67 9PX 0.00000 0.16420 68 9PY 0.00000 0.00000 0.16420 69 9PZ -0.46049 0.00000 0.00000 0.15686 70 10PX 0.00000 0.01880 0.00000 0.00000 0.14991 71 10PY 0.00000 0.00000 0.01880 0.00000 0.00000 72 10PZ 0.02275 0.00000 0.00000 -0.00520 0.00000 73 11PX 0.00000 0.10197 0.00000 0.00000 0.31209 74 11PY 0.00000 0.00000 0.10197 0.00000 0.00000 75 11PZ -0.14853 0.00000 0.00000 0.05617 0.00000 76 12PX 0.00000 0.06412 0.00000 0.00000 0.19673 77 12PY 0.00000 0.00000 0.06412 0.00000 0.00000 78 12PZ -0.06333 0.00000 0.00000 0.02399 0.00000 79 13D 0 -0.00475 0.00000 0.00000 0.00185 0.00000 80 13D+1 0.00000 0.00021 0.00000 0.00000 0.00175 81 13D-1 0.00000 0.00000 0.00021 0.00000 0.00000 82 13D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 83 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 14D 0 -0.01624 0.00000 0.00000 0.00616 0.00000 85 14D+1 0.00000 0.00266 0.00000 0.00000 0.00754 86 14D-1 0.00000 0.00000 0.00266 0.00000 0.00000 87 14D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 88 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 10PY 0.14991 72 10PZ 0.00000 0.07439 73 11PX 0.00000 0.00000 0.67421 74 11PY 0.31209 0.00000 0.00000 0.67421 75 11PZ 0.00000 0.15932 0.00000 0.00000 0.37123 76 12PX 0.00000 0.00000 0.42453 0.00000 0.00000 77 12PY 0.19673 0.00000 0.00000 0.42453 0.00000 78 12PZ 0.00000 0.06901 0.00000 0.00000 0.16087 79 13D 0 0.00000 0.00649 0.00000 0.00000 0.01519 80 13D+1 0.00000 0.00000 0.00381 0.00000 0.00000 81 13D-1 0.00175 0.00000 0.00000 0.00381 0.00000 82 13D+2 0.00000 -0.00000 0.00000 0.00000 -0.00000 83 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 14D 0 0.00000 0.01705 0.00000 0.00000 0.04105 85 14D+1 0.00000 0.00000 0.01689 0.00000 0.00000 86 14D-1 0.00754 0.00000 0.00000 0.01689 0.00000 87 14D+2 0.00000 -0.00000 0.00000 0.00000 -0.00000 88 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 12PX 0.26892 77 12PY 0.00000 0.26892 78 12PZ 0.00000 0.00000 0.07108 79 13D 0 0.00000 0.00000 0.00643 0.00073 80 13D+1 0.00172 0.00000 0.00000 0.00000 0.00031 81 13D-1 0.00000 0.00172 0.00000 0.00000 0.00000 82 13D+2 0.00000 0.00000 -0.00000 -0.00000 0.00000 83 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 14D 0 0.00000 0.00000 0.01770 0.00205 0.00000 85 14D+1 0.00858 0.00000 0.00000 0.00000 0.00098 86 14D-1 0.00000 0.00858 0.00000 0.00000 0.00000 87 14D+2 0.00000 0.00000 -0.00000 -0.00000 0.00000 88 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 13D-1 0.00031 82 13D+2 0.00000 0.00000 83 13D-2 0.00000 0.00000 0.00000 84 14D 0 0.00000 -0.00000 0.00000 0.00611 85 14D+1 0.00000 0.00000 0.00000 0.00000 0.00315 86 14D-1 0.00098 0.00000 0.00000 0.00000 0.00000 87 14D+2 0.00000 -0.00000 0.00000 -0.00000 0.00000 88 14D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 86 87 88 86 14D-1 0.00315 87 14D+2 0.00000 0.00000 88 14D-2 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 Br 1S 0.34322 2 2S 0.47043 1.25333 3 3S -0.04827 -0.37173 1.18940 4 4S -0.02379 -0.20331 0.93095 0.97634 5 5S 0.00404 0.03988 -0.32525 -0.55326 1.12784 6 6S 0.00255 0.02548 -0.21474 -0.40235 1.00482 7 7S -0.00025 -0.00253 0.02367 0.05456 -0.22609 8 8S -0.00006 -0.00065 0.00611 0.01412 -0.06009 9 9S -0.00000 -0.00000 0.00002 0.00005 -0.00020 10 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 14PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 14PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 14PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 15PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 15PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 15PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 16PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 16PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 16PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 -0.00000 0.00000 -0.00000 0.00000 -0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 -0.00000 0.00000 0.00000 -0.00000 -0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00000 0.00000 0.00000 0.00000 0.00000 56 3S 0.00000 0.00000 0.00000 0.00000 -0.00000 57 4S -0.00000 -0.00000 0.00000 0.00000 -0.00000 58 5S 0.00000 0.00000 -0.00000 -0.00000 0.00000 59 6S 0.00000 0.00000 -0.00003 -0.00009 0.00042 60 7S 0.00000 0.00000 -0.00003 -0.00007 0.00028 61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 7PZ 0.00000 0.00000 -0.00001 -0.00001 -0.00001 64 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 8PZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 67 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 9PZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 70 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 72 10PZ -0.00000 -0.00000 0.00000 0.00000 0.00000 73 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 11PZ -0.00000 -0.00000 0.00000 0.00000 -0.00002 76 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 77 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 78 12PZ 0.00000 0.00001 -0.00010 -0.00026 0.00119 79 13D 0 -0.00000 -0.00000 0.00000 0.00000 -0.00000 80 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 81 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 82 13D+2 0.00000 0.00000 -0.00000 0.00000 -0.00000 83 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 14D 0 -0.00000 -0.00000 0.00001 0.00003 -0.00013 85 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 86 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 87 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 88 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 6S 1.19821 7 7S -0.47214 1.44301 8 8S -0.13311 0.54744 0.31523 9 9S -0.00064 0.00348 -0.00268 0.00771 10 9PX 0.00000 0.00000 0.00000 0.00000 0.00077 11 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 11PX 0.00000 0.00000 0.00000 0.00000 0.00001 17 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 12PX 0.00000 0.00000 0.00000 0.00000 -0.00016 20 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 13PX 0.00000 0.00000 0.00000 0.00000 -0.00020 23 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 14PX 0.00000 0.00000 0.00000 0.00000 0.00093 26 14PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 14PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 15PX 0.00000 0.00000 0.00000 0.00000 0.00626 29 15PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 15PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 16PX 0.00000 0.00000 0.00000 0.00000 0.00907 32 16PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 16PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 -0.00000 0.00000 -0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 -0.00000 0.00000 -0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 2 Cl 1S 0.00000 -0.00000 -0.00001 0.00001 0.00000 55 2S 0.00000 -0.00000 -0.00006 0.00013 0.00000 56 3S -0.00000 0.00001 0.00042 -0.00088 0.00000 57 4S -0.00000 0.00006 0.00154 -0.00291 0.00000 58 5S 0.00002 -0.00136 -0.00776 0.00971 0.00000 59 6S 0.00095 -0.00770 -0.01802 0.01886 0.00000 60 7S 0.00075 -0.00236 0.00431 -0.00926 0.00000 61 7PX 0.00000 0.00000 0.00000 0.00000 -0.00049 62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 7PZ 0.00009 0.00097 0.00537 -0.00361 0.00000 64 8PX 0.00000 0.00000 0.00000 0.00000 -0.00001 65 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 8PZ 0.00000 -0.00002 0.00020 -0.00010 0.00000 67 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 9PZ -0.00000 0.00001 -0.00005 0.00002 0.00000 70 10PX 0.00000 0.00000 0.00000 0.00000 0.00005 71 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 72 10PZ -0.00000 0.00005 -0.00114 0.00043 0.00000 73 11PX 0.00000 0.00000 0.00000 0.00000 0.00040 74 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 11PZ -0.00015 0.00148 -0.00772 0.00335 0.00000 76 12PX 0.00000 0.00000 0.00000 0.00000 0.00034 77 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 78 12PZ 0.00223 -0.01129 -0.01859 0.00496 0.00000 79 13D 0 -0.00000 0.00009 0.00005 0.00001 0.00000 80 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 81 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 82 13D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 83 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 14D 0 -0.00042 0.00352 0.00067 0.00016 0.00000 85 14D+1 0.00000 0.00000 0.00000 0.00000 0.00009 86 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 87 14D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 88 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 9PY 0.00077 12 9PZ 0.00000 0.00278 13 10PX 0.00000 0.00000 0.03805 14 10PY 0.00000 0.00000 0.00000 0.03805 15 10PZ 0.00000 0.00000 0.00000 0.00000 0.03782 16 11PX 0.00000 0.00000 0.12572 0.00000 0.00000 17 11PY 0.00001 0.00000 0.00000 0.12572 0.00000 18 11PZ 0.00000 0.00001 0.00000 0.00000 0.12485 19 12PX 0.00000 0.00000 -0.00491 0.00000 0.00000 20 12PY -0.00016 0.00000 0.00000 -0.00491 0.00000 21 12PZ 0.00000 -0.00014 0.00000 0.00000 -0.00464 22 13PX 0.00000 0.00000 -0.00034 0.00000 0.00000 23 13PY -0.00020 0.00000 0.00000 -0.00034 0.00000 24 13PZ 0.00000 -0.00019 0.00000 0.00000 -0.00033 25 14PX 0.00000 0.00000 0.00003 0.00000 0.00000 26 14PY 0.00093 0.00000 0.00000 0.00003 0.00000 27 14PZ 0.00000 0.00083 0.00000 0.00000 0.00001 28 15PX 0.00000 0.00000 0.00002 0.00000 0.00000 29 15PY 0.00626 0.00000 0.00000 0.00002 0.00000 30 15PZ 0.00000 0.00554 0.00000 0.00000 0.00001 31 16PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 16PY 0.00907 0.00000 0.00000 0.00000 0.00000 33 16PZ 0.00000 0.00357 0.00000 0.00000 0.00000 34 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 2 Cl 1S 0.00000 0.00001 0.00000 0.00000 0.00000 55 2S 0.00000 0.00012 0.00000 0.00000 0.00000 56 3S 0.00000 -0.00080 0.00000 0.00000 0.00000 57 4S 0.00000 -0.00266 0.00000 0.00000 -0.00000 58 5S 0.00000 0.00874 0.00000 0.00000 0.00000 59 6S 0.00000 0.01511 0.00000 0.00000 0.00000 60 7S 0.00000 -0.00497 0.00000 0.00000 -0.00000 61 7PX 0.00000 0.00000 -0.00000 0.00000 0.00000 62 7PY -0.00049 0.00000 0.00000 -0.00000 0.00000 63 7PZ 0.00000 0.00086 0.00000 0.00000 -0.00000 64 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 8PY -0.00001 0.00000 0.00000 0.00000 0.00000 66 8PZ 0.00000 -0.00001 0.00000 0.00000 -0.00000 67 9PX 0.00000 0.00000 -0.00000 0.00000 0.00000 68 9PY 0.00000 0.00000 0.00000 -0.00000 0.00000 69 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 10PX 0.00000 0.00000 -0.00000 0.00000 0.00000 71 10PY 0.00005 0.00000 0.00000 -0.00000 0.00000 72 10PZ 0.00000 0.00005 0.00000 0.00000 0.00000 73 11PX 0.00000 0.00000 -0.00000 0.00000 0.00000 74 11PY 0.00040 0.00000 0.00000 -0.00000 0.00000 75 11PZ 0.00000 0.00024 0.00000 0.00000 0.00000 76 12PX 0.00000 0.00000 -0.00000 0.00000 0.00000 77 12PY 0.00034 0.00000 0.00000 -0.00000 0.00000 78 12PZ 0.00000 -0.00036 0.00000 0.00000 0.00000 79 13D 0 0.00000 -0.00000 0.00000 0.00000 0.00000 80 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 81 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 82 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 83 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 14D 0 0.00000 -0.00011 0.00000 0.00000 0.00000 85 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 86 14D-1 0.00009 0.00000 0.00000 0.00000 0.00000 87 14D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 88 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 11PX 2.09333 17 11PY 0.00000 2.09333 18 11PZ 0.00000 0.00000 2.07751 19 12PX -0.35646 0.00000 0.00000 1.74111 20 12PY 0.00000 -0.35646 0.00000 0.00000 1.74111 21 12PZ 0.00000 0.00000 -0.33687 0.00000 0.00000 22 13PX -0.03781 0.00000 0.00000 0.35872 0.00000 23 13PY 0.00000 -0.03781 0.00000 0.00000 0.35872 24 13PZ 0.00000 0.00000 -0.03600 0.00000 0.00000 25 14PX 0.00358 0.00000 0.00000 -0.04677 0.00000 26 14PY 0.00000 0.00358 0.00000 0.00000 -0.04677 27 14PZ 0.00000 0.00000 0.00121 0.00000 0.00000 28 15PX 0.00299 0.00000 0.00000 -0.06490 0.00000 29 15PY 0.00000 0.00299 0.00000 0.00000 -0.06490 30 15PZ 0.00000 0.00000 0.00130 0.00000 0.00000 31 16PX 0.00052 0.00000 0.00000 -0.01169 0.00000 32 16PY 0.00000 0.00052 0.00000 0.00000 -0.01169 33 16PZ 0.00000 0.00000 0.00015 0.00000 0.00000 34 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00000 0.00000 0.00000 0.00000 0.00000 56 3S 0.00000 0.00000 0.00000 0.00000 0.00000 57 4S 0.00000 0.00000 -0.00000 0.00000 0.00000 58 5S 0.00000 0.00000 0.00000 0.00000 0.00000 59 6S 0.00000 0.00000 0.00000 0.00000 0.00000 60 7S 0.00000 0.00000 -0.00001 0.00000 0.00000 61 7PX -0.00000 0.00000 0.00000 0.00006 0.00000 62 7PY 0.00000 -0.00000 0.00000 0.00000 0.00006 63 7PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 64 8PX 0.00000 0.00000 0.00000 -0.00000 0.00000 65 8PY 0.00000 0.00000 0.00000 0.00000 -0.00000 66 8PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 67 9PX -0.00000 0.00000 0.00000 0.00000 0.00000 68 9PY 0.00000 -0.00000 0.00000 0.00000 0.00000 69 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 10PX -0.00000 0.00000 0.00000 0.00000 0.00000 71 10PY 0.00000 -0.00000 0.00000 0.00000 0.00000 72 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 11PX -0.00000 0.00000 0.00000 0.00002 0.00000 74 11PY 0.00000 -0.00000 0.00000 0.00000 0.00002 75 11PZ 0.00000 0.00000 0.00004 0.00000 0.00000 76 12PX -0.00001 0.00000 0.00000 0.00031 0.00000 77 12PY 0.00000 -0.00001 0.00000 0.00000 0.00031 78 12PZ 0.00000 0.00000 0.00008 0.00000 0.00000 79 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 80 13D+1 0.00000 0.00000 0.00000 -0.00000 0.00000 81 13D-1 0.00000 0.00000 0.00000 0.00000 -0.00000 82 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 83 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 14D 0 0.00000 0.00000 0.00001 0.00000 0.00000 85 14D+1 0.00000 0.00000 0.00000 -0.00006 0.00000 86 14D-1 0.00000 0.00000 0.00000 0.00000 -0.00006 87 14D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 88 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 12PZ 1.63207 22 13PX 0.00000 0.14844 23 13PY 0.00000 0.00000 0.14844 24 13PZ 0.33329 0.00000 0.00000 0.13629 25 14PX 0.00000 -0.03835 0.00000 0.00000 0.13637 26 14PY 0.00000 0.00000 -0.03835 0.00000 0.00000 27 14PZ -0.00594 0.00000 0.00000 -0.00927 0.00000 28 15PX 0.00000 -0.06452 0.00000 0.00000 0.23048 29 15PY 0.00000 0.00000 -0.06452 0.00000 0.00000 30 15PZ -0.02986 0.00000 0.00000 -0.03000 0.00000 31 16PX 0.00000 -0.01378 0.00000 0.00000 0.06039 32 16PY 0.00000 0.00000 -0.01378 0.00000 0.00000 33 16PZ -0.00318 0.00000 0.00000 -0.00377 0.00000 34 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 2 Cl 1S -0.00000 0.00000 0.00000 -0.00000 0.00000 55 2S -0.00000 0.00000 0.00000 -0.00000 0.00000 56 3S 0.00000 0.00000 0.00000 0.00000 0.00000 57 4S 0.00000 0.00000 0.00000 0.00000 0.00000 58 5S -0.00000 0.00000 0.00000 -0.00001 0.00000 59 6S -0.00004 0.00000 0.00000 -0.00011 0.00000 60 7S 0.00032 0.00000 0.00000 0.00041 0.00000 61 7PX 0.00000 0.00006 0.00000 0.00000 -0.00030 62 7PY 0.00000 0.00000 0.00006 0.00000 0.00000 63 7PZ 0.00013 0.00000 0.00000 0.00016 0.00000 64 8PX 0.00000 -0.00000 0.00000 0.00000 0.00000 65 8PY 0.00000 0.00000 -0.00000 0.00000 0.00000 66 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 9PX 0.00000 0.00000 0.00000 0.00000 -0.00000 68 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 9PZ -0.00000 0.00000 0.00000 -0.00000 0.00000 70 10PX 0.00000 0.00000 0.00000 0.00000 -0.00001 71 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 72 10PZ -0.00000 0.00000 0.00000 -0.00001 0.00000 73 11PX 0.00000 0.00004 0.00000 0.00000 -0.00033 74 11PY 0.00000 0.00000 0.00004 0.00000 0.00000 75 11PZ -0.00108 0.00000 0.00000 -0.00180 0.00000 76 12PX 0.00000 0.00045 0.00000 0.00000 -0.00229 77 12PY 0.00000 0.00000 0.00045 0.00000 0.00000 78 12PZ -0.00177 0.00000 0.00000 -0.00213 0.00000 79 13D 0 -0.00000 0.00000 0.00000 -0.00000 0.00000 80 13D+1 0.00000 -0.00000 0.00000 0.00000 0.00000 81 13D-1 0.00000 0.00000 -0.00000 0.00000 0.00000 82 13D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 83 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 14D 0 -0.00031 0.00000 0.00000 -0.00045 0.00000 85 14D+1 0.00000 -0.00010 0.00000 0.00000 0.00061 86 14D-1 0.00000 0.00000 -0.00010 0.00000 0.00000 87 14D+2 -0.00000 0.00000 0.00000 -0.00000 0.00000 88 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 14PY 0.13637 27 14PZ 0.00000 0.05895 28 15PX 0.00000 0.00000 0.70429 29 15PY 0.23048 0.00000 0.00000 0.70429 30 15PZ 0.00000 0.10177 0.00000 0.00000 0.32514 31 16PX 0.00000 0.00000 0.30251 0.00000 0.00000 32 16PY 0.06039 0.00000 0.00000 0.30251 0.00000 33 16PZ 0.00000 0.01562 0.00000 0.00000 0.08269 34 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00000 0.00000 0.00000 0.00000 0.00000 56 3S 0.00000 -0.00000 0.00000 0.00000 -0.00001 57 4S 0.00000 -0.00000 0.00000 0.00000 -0.00006 58 5S 0.00000 0.00005 0.00000 0.00000 -0.00023 59 6S 0.00000 0.00027 0.00000 0.00000 -0.00137 60 7S 0.00000 -0.00183 0.00000 0.00000 -0.01253 61 7PX 0.00000 0.00000 -0.00231 0.00000 0.00000 62 7PY -0.00030 0.00000 0.00000 -0.00231 0.00000 63 7PZ 0.00000 -0.00065 0.00000 0.00000 -0.00348 64 8PX 0.00000 0.00000 0.00004 0.00000 0.00000 65 8PY 0.00000 0.00000 0.00000 0.00004 0.00000 66 8PZ 0.00000 -0.00001 0.00000 0.00000 -0.00202 67 9PX 0.00000 0.00000 -0.00001 0.00000 0.00000 68 9PY -0.00000 0.00000 0.00000 -0.00001 0.00000 69 9PZ 0.00000 0.00000 0.00000 0.00000 0.00051 70 10PX 0.00000 0.00000 -0.00031 0.00000 0.00000 71 10PY -0.00001 0.00000 0.00000 -0.00031 0.00000 72 10PZ 0.00000 0.00033 0.00000 0.00000 0.01121 73 11PX 0.00000 0.00000 -0.00276 0.00000 0.00000 74 11PY -0.00033 0.00000 0.00000 -0.00276 0.00000 75 11PZ 0.00000 0.01047 0.00000 0.00000 0.08581 76 12PX 0.00000 0.00000 -0.01189 0.00000 0.00000 77 12PY -0.00229 0.00000 0.00000 -0.01189 0.00000 78 12PZ 0.00000 0.00901 0.00000 0.00000 0.04773 79 13D 0 0.00000 0.00002 0.00000 0.00000 0.00055 80 13D+1 0.00000 0.00000 0.00014 0.00000 0.00000 81 13D-1 0.00000 0.00000 0.00000 0.00014 0.00000 82 13D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 83 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 14D 0 0.00000 0.00218 0.00000 0.00000 0.01042 85 14D+1 0.00000 0.00000 0.00515 0.00000 0.00000 86 14D-1 0.00061 0.00000 0.00000 0.00515 0.00000 87 14D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 88 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 16PX 0.26015 32 16PY 0.00000 0.26015 33 16PZ 0.00000 0.00000 0.04455 34 17D 0 0.00000 0.00000 0.00000 1.31279 35 17D+1 0.00000 0.00000 0.00000 0.00000 1.31353 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00000 0.21771 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.21664 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 0.01812 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.01903 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00000 0.00000 0.00000 0.00121 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00104 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 2 Cl 1S 0.00000 0.00000 -0.00002 -0.00000 0.00000 55 2S 0.00000 0.00000 -0.00014 -0.00000 0.00000 56 3S 0.00000 0.00000 0.00099 0.00000 0.00000 57 4S 0.00000 0.00000 0.00340 0.00000 0.00000 58 5S 0.00000 0.00000 -0.01350 -0.00000 0.00000 59 6S 0.00000 0.00000 -0.02162 -0.00005 0.00000 60 7S 0.00000 0.00000 -0.00951 -0.00001 0.00000 61 7PX -0.00203 0.00000 0.00000 0.00000 0.00000 62 7PY 0.00000 -0.00203 0.00000 0.00000 0.00000 63 7PZ 0.00000 0.00000 -0.00092 -0.00000 0.00000 64 8PX 0.00038 0.00000 0.00000 0.00000 0.00000 65 8PY 0.00000 0.00038 0.00000 0.00000 0.00000 66 8PZ 0.00000 0.00000 -0.00150 0.00000 0.00000 67 9PX -0.00008 0.00000 0.00000 0.00000 -0.00000 68 9PY 0.00000 -0.00008 0.00000 0.00000 0.00000 69 9PZ 0.00000 0.00000 0.00032 -0.00000 0.00000 70 10PX -0.00200 0.00000 0.00000 0.00000 -0.00000 71 10PY 0.00000 -0.00200 0.00000 0.00000 0.00000 72 10PZ 0.00000 0.00000 0.00632 -0.00000 0.00000 73 11PX -0.01207 0.00000 0.00000 0.00000 -0.00001 74 11PY 0.00000 -0.01207 0.00000 0.00000 0.00000 75 11PZ 0.00000 0.00000 0.03486 -0.00006 0.00000 76 12PX -0.02796 0.00000 0.00000 0.00000 -0.00004 77 12PY 0.00000 -0.02796 0.00000 0.00000 0.00000 78 12PZ 0.00000 0.00000 0.01861 -0.00005 0.00000 79 13D 0 0.00000 0.00000 0.00008 -0.00000 0.00000 80 13D+1 0.00017 0.00000 0.00000 0.00000 0.00000 81 13D-1 0.00000 0.00017 0.00000 0.00000 0.00000 82 13D+2 0.00000 0.00000 -0.00000 -0.00000 0.00000 83 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 14D 0 0.00000 0.00000 0.00105 -0.00000 0.00000 85 14D+1 0.00414 0.00000 0.00000 0.00000 -0.00001 86 14D-1 0.00000 0.00414 0.00000 0.00000 0.00000 87 14D+2 0.00000 0.00000 -0.00000 -0.00000 0.00000 88 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 17D-1 1.31353 37 17D+2 0.00000 1.31630 38 17D-2 0.00000 0.00000 1.31630 39 18D 0 0.00000 0.00000 0.00000 0.16057 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.15874 41 18D-1 0.21664 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.21558 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.21558 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 0.02031 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.02177 46 19D-1 0.01903 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.01946 0.00000 -0.00000 0.00000 48 19D-2 0.00000 0.00000 0.01946 0.00000 0.00000 49 20D 0 0.00000 -0.00000 0.00000 0.00266 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00234 51 20D-1 0.00104 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00098 0.00000 -0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00098 0.00000 0.00000 54 2 Cl 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 55 2S 0.00000 0.00000 0.00000 -0.00000 0.00000 56 3S 0.00000 -0.00000 0.00000 0.00000 0.00000 57 4S 0.00000 -0.00000 0.00000 0.00000 0.00000 58 5S 0.00000 -0.00000 0.00000 -0.00003 0.00000 59 6S 0.00000 0.00000 0.00000 -0.00025 0.00000 60 7S 0.00000 0.00000 0.00000 -0.00001 0.00000 61 7PX 0.00000 0.00000 0.00000 0.00000 0.00001 62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 7PZ 0.00000 -0.00000 0.00000 -0.00001 0.00000 64 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 9PX 0.00000 0.00000 0.00000 0.00000 -0.00000 68 9PY -0.00000 0.00000 0.00000 0.00000 0.00000 69 9PZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 70 10PX 0.00000 0.00000 0.00000 0.00000 -0.00000 71 10PY -0.00000 0.00000 0.00000 0.00000 0.00000 72 10PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 73 11PX 0.00000 0.00000 0.00000 0.00000 -0.00006 74 11PY -0.00001 0.00000 0.00000 0.00000 0.00000 75 11PZ 0.00000 -0.00000 0.00000 -0.00041 0.00000 76 12PX 0.00000 0.00000 0.00000 0.00000 -0.00017 77 12PY -0.00004 0.00000 0.00000 0.00000 0.00000 78 12PZ 0.00000 0.00000 0.00000 -0.00019 0.00000 79 13D 0 0.00000 0.00000 0.00000 -0.00000 0.00000 80 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 81 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 82 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 83 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 14D 0 0.00000 0.00000 0.00000 -0.00008 0.00000 85 14D+1 0.00000 0.00000 0.00000 0.00000 -0.00003 86 14D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 87 14D+2 0.00000 -0.00000 0.00000 -0.00000 0.00000 88 14D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 41 42 43 44 45 41 18D-1 0.15874 42 18D+2 0.00000 0.15684 43 18D-2 0.00000 0.00000 0.15684 44 19D 0 0.00000 -0.00000 0.00000 0.00632 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00454 46 19D-1 0.02177 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.02221 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.02221 0.00000 0.00000 49 20D 0 0.00000 0.00000 0.00000 0.00193 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00139 51 20D-1 0.00234 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00225 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00225 0.00000 0.00000 54 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 56 3S 0.00000 0.00000 0.00000 -0.00000 0.00000 57 4S 0.00000 -0.00000 0.00000 -0.00000 0.00000 58 5S 0.00000 -0.00000 0.00000 0.00020 0.00000 59 6S 0.00000 -0.00000 0.00000 0.00061 0.00000 60 7S 0.00000 -0.00000 0.00000 -0.00010 0.00000 61 7PX 0.00000 0.00000 0.00000 0.00000 -0.00003 62 7PY 0.00001 0.00000 0.00000 0.00000 0.00000 63 7PZ 0.00000 -0.00000 0.00000 0.00002 0.00000 64 8PX 0.00000 0.00000 0.00000 0.00000 -0.00000 65 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 8PZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 67 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 9PY -0.00000 0.00000 0.00000 0.00000 0.00000 69 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 10PX 0.00000 0.00000 0.00000 0.00000 0.00001 71 10PY -0.00000 0.00000 0.00000 0.00000 0.00000 72 10PZ 0.00000 0.00000 0.00000 0.00011 0.00000 73 11PX 0.00000 0.00000 0.00000 0.00000 0.00037 74 11PY -0.00006 0.00000 0.00000 0.00000 0.00000 75 11PZ 0.00000 0.00000 0.00000 0.00213 0.00000 76 12PX 0.00000 0.00000 0.00000 0.00000 0.00056 77 12PY -0.00017 0.00000 0.00000 0.00000 0.00000 78 12PZ 0.00000 -0.00000 0.00000 0.00041 0.00000 79 13D 0 0.00000 0.00000 0.00000 0.00001 0.00000 80 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 81 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 82 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 83 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 14D 0 0.00000 0.00000 0.00000 0.00052 0.00000 85 14D+1 0.00000 0.00000 0.00000 0.00000 0.00005 86 14D-1 -0.00003 0.00000 0.00000 0.00000 0.00000 87 14D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 88 14D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 46 47 48 49 50 46 19D-1 0.00454 47 19D+2 0.00000 0.00402 48 19D-2 0.00000 0.00000 0.00402 49 20D 0 0.00000 -0.00000 0.00000 0.00351 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00393 51 20D-1 0.00139 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00068 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00068 0.00000 0.00000 54 2 Cl 1S 0.00000 -0.00000 0.00000 -0.00000 0.00000 55 2S 0.00000 0.00000 0.00000 -0.00002 0.00000 56 3S 0.00000 -0.00000 0.00000 0.00012 0.00000 57 4S 0.00000 -0.00000 0.00000 0.00035 0.00000 58 5S 0.00000 -0.00000 0.00000 -0.00078 0.00000 59 6S 0.00000 -0.00000 0.00000 -0.00124 0.00000 60 7S 0.00000 -0.00000 0.00000 -0.00066 0.00000 61 7PX 0.00000 0.00000 0.00000 0.00000 -0.00056 62 7PY -0.00003 0.00000 0.00000 0.00000 0.00000 63 7PZ 0.00000 0.00000 0.00000 0.00025 0.00000 64 8PX 0.00000 0.00000 0.00000 0.00000 -0.00029 65 8PY -0.00000 0.00000 0.00000 0.00000 0.00000 66 8PZ 0.00000 0.00000 0.00000 -0.00060 0.00000 67 9PX 0.00000 0.00000 0.00000 0.00000 0.00007 68 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 9PZ 0.00000 -0.00000 0.00000 0.00013 0.00000 70 10PX 0.00000 0.00000 0.00000 0.00000 0.00148 71 10PY 0.00001 0.00000 0.00000 0.00000 0.00000 72 10PZ 0.00000 -0.00000 0.00000 0.00231 0.00000 73 11PX 0.00000 0.00000 0.00000 0.00000 0.00911 74 11PY 0.00037 0.00000 0.00000 0.00000 0.00000 75 11PZ 0.00000 -0.00000 0.00000 0.01015 0.00000 76 12PX 0.00000 0.00000 0.00000 0.00000 0.00861 77 12PY 0.00056 0.00000 0.00000 0.00000 0.00000 78 12PZ 0.00000 -0.00000 0.00000 0.00118 0.00000 79 13D 0 0.00000 -0.00000 0.00000 0.00008 0.00000 80 13D+1 0.00000 0.00000 0.00000 0.00000 0.00003 81 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 82 13D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 83 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 14D 0 0.00000 0.00000 0.00000 0.00068 0.00000 85 14D+1 0.00000 0.00000 0.00000 0.00000 0.00057 86 14D-1 0.00005 0.00000 0.00000 0.00000 0.00000 87 14D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 88 14D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 51 52 53 54 55 51 20D-1 0.00393 52 20D+2 0.00000 0.00054 53 20D-2 0.00000 0.00000 0.00054 54 2 Cl 1S 0.00000 -0.00000 0.00000 0.37156 55 2S 0.00000 0.00000 0.00000 0.45414 1.09437 56 3S 0.00000 0.00000 0.00000 -0.02894 -0.21092 57 4S 0.00000 -0.00000 0.00000 -0.02164 -0.17032 58 5S 0.00000 -0.00000 0.00000 0.00143 0.01290 59 6S 0.00000 0.00000 0.00000 0.00086 0.00779 60 7S 0.00000 -0.00000 0.00000 -0.00005 -0.00042 61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 7PY -0.00056 0.00000 0.00000 0.00000 0.00000 63 7PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 64 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 8PY -0.00029 0.00000 0.00000 0.00000 0.00000 66 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 9PY 0.00007 0.00000 0.00000 0.00000 0.00000 69 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 10PY 0.00148 0.00000 0.00000 0.00000 0.00000 72 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 11PY 0.00911 0.00000 0.00000 0.00000 0.00000 75 11PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 76 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 77 12PY 0.00861 0.00000 0.00000 0.00000 0.00000 78 12PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 79 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 80 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 81 13D-1 0.00003 0.00000 0.00000 0.00000 0.00000 82 13D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 83 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 14D 0 0.00000 -0.00000 0.00000 0.00000 0.00000 85 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 86 14D-1 0.00057 0.00000 0.00000 0.00000 0.00000 87 14D+2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 88 14D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 56 57 58 59 60 56 3S 0.59887 57 4S 0.67956 1.09781 58 5S -0.09275 -0.31687 0.84644 59 6S -0.05471 -0.18729 0.61727 0.71509 60 7S 0.00281 0.00904 -0.02645 -0.04578 0.02479 61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 72 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 77 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 78 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 80 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 81 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 82 13D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 83 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 85 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 86 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 87 14D+2 0.00000 -0.00000 -0.00000 0.00000 -0.00000 88 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 7PX 0.00304 62 7PY 0.00000 0.00304 63 7PZ 0.00000 0.00000 0.00722 64 8PX 0.00047 0.00000 0.00000 1.40356 65 8PY 0.00000 0.00047 0.00000 0.00000 1.40356 66 8PZ 0.00000 0.00000 0.00047 0.00000 0.00000 67 9PX -0.00010 0.00000 0.00000 0.24932 0.00000 68 9PY 0.00000 -0.00010 0.00000 0.00000 0.24932 69 9PZ 0.00000 0.00000 -0.00010 0.00000 0.00000 70 10PX -0.00216 0.00000 0.00000 -0.02520 0.00000 71 10PY 0.00000 -0.00216 0.00000 0.00000 -0.02520 72 10PZ 0.00000 0.00000 -0.00205 0.00000 0.00000 73 11PX -0.01346 0.00000 0.00000 -0.07415 0.00000 74 11PY 0.00000 -0.01346 0.00000 0.00000 -0.07415 75 11PZ 0.00000 0.00000 -0.01411 0.00000 0.00000 76 12PX -0.02118 0.00000 0.00000 -0.01213 0.00000 77 12PY 0.00000 -0.02118 0.00000 0.00000 -0.01213 78 12PZ 0.00000 0.00000 -0.01638 0.00000 0.00000 79 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 80 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 81 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 82 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 83 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 85 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 86 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 87 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 88 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 8PZ 1.35261 67 9PX 0.00000 0.16420 68 9PY 0.00000 0.00000 0.16420 69 9PZ 0.23926 0.00000 0.00000 0.15686 70 10PX 0.00000 0.00272 0.00000 0.00000 0.14991 71 10PY 0.00000 0.00000 0.00272 0.00000 0.00000 72 10PZ 0.01390 0.00000 0.00000 -0.00075 0.00000 73 11PX 0.00000 0.01295 0.00000 0.00000 0.23279 74 11PY 0.00000 0.00000 0.01295 0.00000 0.00000 75 11PZ -0.04078 0.00000 0.00000 0.00713 0.00000 76 12PX 0.00000 0.00258 0.00000 0.00000 0.05276 77 12PY 0.00000 0.00000 0.00258 0.00000 0.00000 78 12PZ -0.00452 0.00000 0.00000 0.00096 0.00000 79 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 80 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 81 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 82 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 83 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 85 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 86 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 87 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 88 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 10PY 0.14991 72 10PZ 0.00000 0.07439 73 11PX 0.00000 0.00000 0.67421 74 11PY 0.23279 0.00000 0.00000 0.67421 75 11PZ 0.00000 0.11883 0.00000 0.00000 0.37123 76 12PX 0.00000 0.00000 0.26844 0.00000 0.00000 77 12PY 0.05276 0.00000 0.00000 0.26844 0.00000 78 12PZ 0.00000 0.01851 0.00000 0.00000 0.10172 79 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 80 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 81 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 82 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 83 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 85 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 86 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 87 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 88 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 12PX 0.26892 77 12PY 0.00000 0.26892 78 12PZ 0.00000 0.00000 0.07108 79 13D 0 0.00000 0.00000 0.00000 0.00073 80 13D+1 0.00000 0.00000 0.00000 0.00000 0.00031 81 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 82 13D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 83 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 14D 0 0.00000 0.00000 0.00000 0.00094 0.00000 85 14D+1 0.00000 0.00000 0.00000 0.00000 0.00045 86 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 87 14D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 88 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 13D-1 0.00031 82 13D+2 0.00000 0.00000 83 13D-2 0.00000 0.00000 0.00000 84 14D 0 0.00000 0.00000 0.00000 0.00611 85 14D+1 0.00000 0.00000 0.00000 0.00000 0.00315 86 14D-1 0.00045 0.00000 0.00000 0.00000 0.00000 87 14D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 88 14D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 86 87 88 86 14D-1 0.00315 87 14D+2 0.00000 0.00000 88 14D-2 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 Br 1S 0.74786 2 2S 1.21092 3 3S 1.18998 4 4S 0.79290 5 5S 1.01342 6 6S 1.01154 7 7S 1.35461 8 8S 0.64552 9 9S 0.02863 10 9PX 0.01707 11 9PY 0.01707 12 9PZ 0.02862 13 10PX 0.15858 14 10PY 0.15858 15 10PZ 0.15772 16 11PX 1.83187 17 11PY 1.83187 18 11PZ 1.83228 19 12PX 1.61526 20 12PY 1.61526 21 12PZ 1.58198 22 13PX 0.35261 23 13PY 0.35261 24 13PZ 0.38608 25 14PX 0.34435 26 14PY 0.34435 27 14PZ 0.18301 28 15PX 1.10518 29 15PY 1.10518 30 15PZ 0.59314 31 16PX 0.56773 32 16PY 0.56773 33 16PZ 0.15809 34 17D 0 1.54965 35 17D+1 1.55018 36 17D-1 1.55018 37 17D+2 1.55232 38 17D-2 1.55232 39 18D 0 0.40027 40 18D+1 0.39923 41 18D-1 0.39923 42 18D+2 0.39688 43 18D-2 0.39688 44 19D 0 0.05057 45 19D+1 0.04768 46 19D-1 0.04768 47 19D+2 0.04636 48 19D-2 0.04636 49 20D 0 0.02128 50 20D+1 0.02773 51 20D-1 0.02773 52 20D+2 0.00445 53 20D-2 0.00445 54 2 Cl 1S 0.77736 55 2S 1.18758 56 3S 0.89378 57 4S 1.09001 58 5S 1.03702 59 6S 1.03892 60 7S -0.07134 61 7PX -0.03900 62 7PY -0.03900 63 7PZ -0.02580 64 8PX 1.54196 65 8PY 1.54196 66 8PZ 1.55687 67 9PX 0.43164 68 9PY 0.43164 69 9PZ 0.40432 70 10PX 0.41005 71 10PY 0.41005 72 10PZ 0.24248 73 11PX 1.09547 74 11PY 1.09547 75 11PZ 0.68134 76 12PX 0.52728 77 12PY 0.52728 78 12PZ 0.22205 79 13D 0 0.00256 80 13D+1 0.00111 81 13D-1 0.00111 82 13D+2 0.00000 83 13D-2 0.00000 84 14D 0 0.02480 85 14D+1 0.01402 86 14D-1 0.01402 87 14D+2 -0.00000 88 14D-2 -0.00000 Condensed to atoms (all electrons): 1 2 1 Br 34.871413 0.101591 2 Cl 0.101591 16.925406 Mulliken charges: 1 1 Br 0.026997 2 Cl -0.026997 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br 0.026997 2 Cl -0.026997 Electronic spatial extent (au): = 262.6849 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4981 Tot= 0.4981 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.6292 YY= -31.6292 ZZ= -27.3583 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4236 YY= -1.4236 ZZ= 2.8472 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 15.8614 XYY= 0.0000 XXY= 0.0000 XXZ= 5.6779 XZZ= 0.0000 YZZ= 0.0000 YYZ= 5.6779 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -38.2280 YYYY= -38.2280 ZZZZ= -218.7794 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.7427 XXZZ= -49.5251 YYZZ= -49.5251 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.440149405103D+02 E-N=-7.534191186773D+03 KE= 3.030447510479D+03 Symmetry A1 KE= 2.228502200803D+03 Symmetry A2 KE= 4.306811015899D+01 Symmetry B1 KE= 3.794385997586D+02 Symmetry B2 KE= 3.794385997586D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.872245 595.074267 2 O -101.600021 137.006371 3 O -62.525521 116.676701 4 O -56.347065 116.511978 5 O -56.340662 116.522532 6 O -56.340662 116.522532 7 O -9.510667 21.501998 8 O -8.743772 28.031547 9 O -7.278326 20.532613 10 O -7.264185 20.556665 11 O -7.264185 20.556665 12 O -6.579868 25.943376 13 O -6.559413 25.994951 14 O -6.559413 25.994951 15 O -2.688787 21.476022 16 O -2.683170 21.496439 17 O -2.683170 21.496439 18 O -2.667013 21.534066 19 O -2.667013 21.534055 20 O -0.894288 3.254845 21 O -0.760125 4.002087 22 O -0.453622 2.705229 23 O -0.387678 2.327432 24 O -0.387678 2.327432 25 O -0.302403 2.821280 26 O -0.302403 2.821280 27 V -0.151204 3.173826 28 V 0.003419 0.391974 29 V 0.038586 0.471653 30 V 0.048193 0.308853 31 V 0.048193 0.308853 32 V 0.067058 0.341645 33 V 0.091596 0.358662 34 V 0.091596 0.358662 35 V 0.152495 0.509168 36 V 0.242127 1.636256 37 V 0.242127 1.636256 38 V 0.280070 1.545398 39 V 0.280070 1.545400 40 V 0.310651 1.572296 41 V 0.375397 1.738413 42 V 0.389933 1.990824 43 V 0.389933 1.990824 44 V 0.448849 1.704094 45 V 0.448849 1.704095 46 V 0.450576 1.608154 47 V 0.450576 1.608154 48 V 0.455811 2.464579 49 V 0.583244 2.729496 50 V 0.595027 1.990528 51 V 0.595027 1.990528 52 V 0.727308 3.021705 53 V 1.092854 4.025640 54 V 1.765004 6.550499 55 V 1.765032 6.550587 56 V 1.799390 6.547547 57 V 1.799390 6.547547 58 V 1.830921 6.399101 59 V 1.933331 7.037088 60 V 1.933331 7.037088 61 V 1.997299 7.445015 62 V 2.224208 8.408807 63 V 2.224208 8.408807 64 V 2.314035 7.927367 65 V 2.316875 5.555811 66 V 2.316875 5.555810 67 V 2.385090 5.620585 68 V 2.385090 5.620585 69 V 2.625283 6.347087 70 V 6.135732 20.501324 71 V 6.135735 20.501247 72 V 6.152199 20.538752 73 V 6.152199 20.538752 74 V 6.217573 21.195427 75 V 6.460657 29.909430 76 V 7.493412 30.961975 77 V 7.493412 30.961975 78 V 7.570786 31.121871 79 V 9.651717 37.207916 80 V 25.763119 43.952541 81 V 25.763119 43.952541 82 V 26.116190 44.801414 83 V 47.760013 178.353218 84 V 215.631123 553.026010 85 V 289.693435 757.801741 86 V 289.693435 757.801741 87 V 289.809535 757.904550 88 V 1020.523605 2598.331767 Total kinetic energy from orbitals= 3.030447510479D+03 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: ClBr Storage needed: 23908 in NPA, 31297 in NBO (********** available) GSVD: LWork= -186 too small for GESVD, short by 15497 words or 15497 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Br 1 S Cor( 1S) 2.00000 -481.85018 2 Br 1 S Cor( 2S) 2.00000 -60.86354 3 Br 1 S Cor( 3S) 1.99993 -11.26359 4 Br 1 S Val( 4S) 1.95079 -0.93379 5 Br 1 S Ryd( 6S) 0.00134 0.59292 6 Br 1 S Ryd( 5S) 0.00004 0.35496 7 Br 1 S Ryd( 7S) 0.00000 6.42687 8 Br 1 S Ryd( 8S) 0.00000 131.42097 9 Br 1 S Ryd( 9S) 0.00000 936.65394 10 Br 1 px Cor( 2p) 2.00000 -56.33985 11 Br 1 px Cor( 3p) 2.00000 -6.55894 12 Br 1 px Val( 4p) 1.99495 -0.33388 13 Br 1 px Ryd( 6p) 0.00097 0.36064 14 Br 1 px Ryd( 5p) 0.00026 0.26029 15 Br 1 px Ryd( 7p) 0.00000 3.96213 16 Br 1 px Ryd( 8p) 0.00000 6.87179 17 Br 1 px Ryd( 9p) 0.00000 288.15232 18 Br 1 py Cor( 2p) 2.00000 -56.33985 19 Br 1 py Cor( 3p) 2.00000 -6.55894 20 Br 1 py Val( 4p) 1.99495 -0.33388 21 Br 1 py Ryd( 6p) 0.00097 0.36064 22 Br 1 py Ryd( 5p) 0.00026 0.26029 23 Br 1 py Ryd( 7p) 0.00000 3.96213 24 Br 1 py Ryd( 8p) 0.00000 6.87179 25 Br 1 py Ryd( 9p) 0.00000 288.15232 26 Br 1 pz Cor( 2p) 2.00000 -56.34620 27 Br 1 pz Cor( 3p) 1.99999 -6.57835 28 Br 1 pz Val( 4p) 0.92766 -0.31174 29 Br 1 pz Ryd( 6p) 0.00559 0.45359 30 Br 1 pz Ryd( 5p) 0.00007 0.22993 31 Br 1 pz Ryd( 7p) 0.00001 4.24962 32 Br 1 pz Ryd( 8p) 0.00000 6.80721 33 Br 1 pz Ryd( 9p) 0.00000 288.12732 34 Br 1 dxy Cor( 3d) 2.00000 -2.66701 35 Br 1 dxy Ryd( 4d) 0.00000 0.36500 36 Br 1 dxy Ryd( 5d) 0.00000 1.83062 37 Br 1 dxy Ryd( 6d) 0.00000 5.99884 38 Br 1 dxz Cor( 3d) 1.99999 -2.68316 39 Br 1 dxz Ryd( 4d) 0.00391 0.39252 40 Br 1 dxz Ryd( 5d) 0.00002 1.91139 41 Br 1 dxz Ryd( 6d) 0.00000 5.98442 42 Br 1 dyz Cor( 3d) 1.99999 -2.68316 43 Br 1 dyz Ryd( 4d) 0.00391 0.39252 44 Br 1 dyz Ryd( 5d) 0.00002 1.91139 45 Br 1 dyz Ryd( 6d) 0.00000 5.98442 46 Br 1 dx2y2 Cor( 3d) 2.00000 -2.66701 47 Br 1 dx2y2 Ryd( 4d) 0.00000 0.36500 48 Br 1 dx2y2 Ryd( 5d) 0.00000 1.83058 49 Br 1 dx2y2 Ryd( 6d) 0.00000 5.99885 50 Br 1 dz2 Cor( 3d) 1.99991 -2.68854 51 Br 1 dz2 Ryd( 4d) 0.00826 0.68368 52 Br 1 dz2 Ryd( 5d) 0.00005 2.02169 53 Br 1 dz2 Ryd( 6d) 0.00000 6.00961 54 Cl 2 S Cor( 1S) 2.00000 -100.57177 55 Cl 2 S Cor( 2S) 1.99993 -10.39662 56 Cl 2 S Val( 3S) 1.94685 -0.94752 57 Cl 2 S Ryd( 4S) 0.00252 0.18781 58 Cl 2 S Ryd( 5S) 0.00000 2.36163 59 Cl 2 S Ryd( 6S) 0.00000 12.33709 60 Cl 2 S Ryd( 7S) 0.00000 211.34230 61 Cl 2 px Cor( 2p) 2.00000 -7.26330 62 Cl 2 px Val( 3p) 1.99426 -0.35457 63 Cl 2 px Ryd( 4p) 0.00106 0.34726 64 Cl 2 px Ryd( 5p) 0.00006 0.37577 65 Cl 2 px Ryd( 6p) 0.00000 5.14122 66 Cl 2 px Ryd( 7p) 0.00000 22.66511 67 Cl 2 py Cor( 2p) 2.00000 -7.26330 68 Cl 2 py Val( 3p) 1.99426 -0.35457 69 Cl 2 py Ryd( 4p) 0.00106 0.34726 70 Cl 2 py Ryd( 5p) 0.00006 0.37577 71 Cl 2 py Ryd( 6p) 0.00000 5.14122 72 Cl 2 py Ryd( 7p) 0.00000 22.66511 73 Cl 2 pz Cor( 2p) 1.99999 -7.27691 74 Cl 2 pz Val( 3p) 1.14145 -0.34622 75 Cl 2 pz Ryd( 5p) 0.00343 0.44381 76 Cl 2 pz Ryd( 4p) 0.00008 0.41484 77 Cl 2 pz Ryd( 6p) 0.00002 5.38239 78 Cl 2 pz Ryd( 7p) 0.00000 22.64823 79 Cl 2 dxy Ryd( 3d) 0.00000 0.43937 80 Cl 2 dxy Ryd( 4d) 0.00000 2.31272 81 Cl 2 dxz Ryd( 3d) 0.00447 0.48346 82 Cl 2 dxz Ryd( 4d) 0.00006 2.34951 83 Cl 2 dyz Ryd( 3d) 0.00447 0.48346 84 Cl 2 dyz Ryd( 4d) 0.00006 2.34951 85 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.43937 86 Cl 2 dx2y2 Ryd( 4d) 0.00000 2.31272 87 Cl 2 dz2 Ryd( 3d) 0.01206 0.68080 88 Cl 2 dz2 Ryd( 4d) 0.00003 2.45381 WARNING: Population inversion found on atom Br 1 Population inversion found on atom Cl 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Br 1 0.10617 27.99980 6.86835 0.02568 34.89383 Cl 2 -0.10617 9.99992 7.07681 0.02943 17.10617 ======================================================================= * Total * 0.00000 37.99972 13.94516 0.05512 52.00000 Natural Population -------------------------------------------------------- Core 37.99972 ( 99.9993% of 38) Valence 13.94516 ( 99.6083% of 14) Natural Minimal Basis 51.94488 ( 99.8940% of 52) Natural Rydberg Basis 0.05512 ( 0.1060% of 52) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Br 1 [core]4S( 1.95)4p( 4.92)4d( 0.02)6p( 0.01) Cl 2 [core]3S( 1.95)3p( 5.13)3d( 0.02) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 51.98345 0.01655 19 1 0 6 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 37.99972 ( 99.999% of 38) Valence Lewis 13.98373 ( 99.884% of 14) ================== ============================ Total Lewis 51.98345 ( 99.968% of 52) ----------------------------------------------------- Valence non-Lewis 0.00007 ( 0.000% of 52) Rydberg non-Lewis 0.01648 ( 0.032% of 52) ================== ============================ Total non-Lewis 0.01655 ( 0.032% of 52) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Br 1 -Cl 2 ( 44.69%) 0.6685*Br 1 s( 4.45%)p21.28( 94.63%)d 0.21( 0.92%) 0.0000 0.0000 0.0000 0.2075 -0.0377 -0.0012 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 -0.9696 -0.0786 0.0067 0.0004 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0959 0.0002 0.0008 ( 55.31%) 0.7437*Cl 2 s( 5.93%)p15.69( 93.00%)d 0.18( 1.07%) -0.0000 -0.0000 0.2390 -0.0466 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 0.9628 -0.0553 -0.0053 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1035 -0.0034 2. (2.00000) CR ( 1)Br 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 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. (2.00000) CR ( 2)Br 1 s(100.00%) -0.0000 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 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. (1.99993) CR ( 3)Br 1 s(100.00%) 0.0000 0.0000 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 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 5. (2.00000) CR ( 4)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 5)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 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 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 7. (2.00000) CR ( 6)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 7)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 8)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.0000 10. (1.99999) CR ( 9)Br 1 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11. (2.00000) CR (10)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 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 12. (1.99999) CR (11)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -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 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 13. (1.99999) CR (12)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR (13)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99991) CR (14)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 16. (2.00000) CR ( 1)Cl 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99993) CR ( 2)Cl 2 s(100.00%) 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 18. (2.00000) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 19. (2.00000) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 20. (1.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 21. (1.99983) LP ( 1)Br 1 s( 95.63%)p 0.05( 4.37%)d 0.00( 0.00%) -0.0000 -0.0000 0.0000 0.9779 0.0036 0.0001 -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 0.2091 0.0026 -0.0032 0.0013 0.0002 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 0.0021 0.0031 0.0000 22. (1.99606) LP ( 2)Br 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0173 0.0018 -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 -0.0156 0.0028 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99606) LP ( 3)Br 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 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 0.9997 -0.0173 0.0018 -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 -0.0156 0.0028 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99987) LP ( 1)Cl 2 s( 94.19%)p 0.06( 5.80%)d 0.00( 0.00%) -0.0000 0.0000 0.9705 0.0064 -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 -0.2409 0.0035 -0.0032 -0.0029 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0042 0.0002 25. (1.99596) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0152 0.0010 -0.0004 -0.0001 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 0.0247 -0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99596) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 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 0.9996 0.0152 0.0010 -0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0247 -0.0033 0.0000 0.0000 0.0000 0.0000 27. (0.00404) RY*( 1)Br 1 s( 0.00%)p 1.00( 15.35%)d 5.51( 84.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0095 -0.3024 -0.2489 -0.0038 0.0001 -0.0001 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 0.9198 0.0190 -0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (0.00404) RY*( 2)Br 1 s( 0.00%)p 1.00( 15.35%)d 5.51( 84.65%) 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 0.0095 -0.3024 -0.2489 -0.0038 0.0001 -0.0001 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 0.9198 0.0190 -0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (0.00014) RY*( 3)Br 1 s( 61.61%)p 0.31( 19.32%)d 0.31( 19.07%) 0.0000 0.0000 0.0000 0.0041 0.5831 -0.5254 0.0011 -0.0002 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 -0.0433 0.3507 -0.1114 0.2302 -0.0539 0.0067 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 0.0688 0.4299 0.0331 30. (0.00005) RY*( 4)Br 1 s( 7.95%)p 6.66( 53.00%)d 4.91( 39.05%) 31. (0.00002) RY*( 5)Br 1 s( 5.08%)p 6.70( 34.02%)d11.99( 60.90%) 32. (0.00000) RY*( 6)Br 1 s( 0.00%)p 1.00( 84.67%)d 0.18( 15.33%) 33. (0.00000) RY*( 7)Br 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 34. (0.00000) RY*( 8)Br 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 35. (0.00000) RY*( 9)Br 1 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY*(10)Br 1 s( 0.00%)p 1.00(100.00%) 37. (0.00000) RY*(11)Br 1 s( 0.00%)p 1.00( 84.67%)d 0.18( 15.33%) 38. (0.00000) RY*(12)Br 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 39. (0.00000) RY*(13)Br 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 40. (0.00000) RY*(14)Br 1 s( 0.00%)p 1.00(100.00%) 41. (0.00000) RY*(15)Br 1 s( 0.00%)p 1.00(100.00%) 42. (0.00000) RY*(16)Br 1 s( 80.52%)p 0.03( 2.05%)d 0.22( 17.43%) 43. (0.00000) RY*(17)Br 1 s( 3.93%)p24.13( 94.74%)d 0.34( 1.33%) 44. (0.00000) RY*(18)Br 1 s( 3.11%)p30.94( 96.16%)d 0.24( 0.74%) 45. (0.00000) RY*(19)Br 1 s( 0.24%)p99.99( 99.59%)d 0.69( 0.17%) 46. (0.00000) RY*(20)Br 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.00%) 47. (0.00000) RY*(21)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(22)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY*(23)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY*(24)Br 1 s( 98.83%)p 0.01( 0.50%)d 0.01( 0.67%) 51. (0.00000) RY*(25)Br 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 52. (0.00000) RY*(26)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 53. (0.00000) RY*(27)Br 1 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.01%) 54. (0.00000) RY*(28)Br 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 55. (0.00000) RY*(29)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 56. (0.00000) RY*(30)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 57. (0.00000) RY*(31)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 58. (0.00000) RY*(32)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 59. (0.00000) RY*(33)Br 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 60. (0.00000) RY*(34)Br 1 s( 38.59%)p 0.04( 1.42%)d 1.55( 59.99%) 61. (0.00000) RY*(35)Br 1 s( 0.08%)p 2.55( 0.19%)d99.99( 99.73%) 62. (0.00394) RY*( 1)Cl 2 s( 0.00%)p 1.00( 16.54%)d 5.05( 83.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0164 -0.3888 0.1170 -0.0165 -0.0032 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 0.9085 0.0964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. (0.00394) RY*( 2)Cl 2 s( 0.00%)p 1.00( 16.54%)d 5.05( 83.46%) 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 -0.0164 -0.3888 0.1170 -0.0165 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9085 0.0964 0.0000 0.0000 0.0000 0.0000 64. (0.00021) RY*( 3)Cl 2 s( 7.27%)p 1.29( 9.37%)d11.46( 83.36%) 0.0000 0.0000 -0.0271 0.2664 0.0281 0.0142 -0.0007 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 -0.0848 -0.1166 -0.2692 0.0164 0.0136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8998 0.1546 65. (0.00005) RY*( 4)Cl 2 s( 29.93%)p 1.84( 55.19%)d 0.50( 14.88%) 66. (0.00001) RY*( 5)Cl 2 s( 0.00%)p 1.00( 83.39%)d 0.20( 16.61%) 67. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 68. (0.00000) RY*( 7)Cl 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 69. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 70. (0.00001) RY*( 9)Cl 2 s( 0.00%)p 1.00( 83.39%)d 0.20( 16.61%) 71. (0.00000) RY*(10)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 72. (0.00000) RY*(11)Cl 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 73. (0.00000) RY*(12)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 74. (0.00001) RY*(13)Cl 2 s( 7.72%)p 5.59( 43.14%)d 6.37( 49.15%) 75. (0.00000) RY*(14)Cl 2 s( 12.21%)p 6.80( 83.04%)d 0.39( 4.75%) 76. (0.00000) RY*(15)Cl 2 s( 0.29%)p99.99( 99.63%)d 0.28( 0.08%) 77. (0.00000) RY*(16)Cl 2 s( 0.09%)p99.99( 99.88%)d 0.32( 0.03%) 78. (0.00000) RY*(17)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 79. (0.00000) RY*(18)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 80. (0.00000) RY*(19)Cl 2 s( 99.73%)p 0.00( 0.09%)d 0.00( 0.18%) 81. (0.00000) RY*(20)Cl 2 s( 0.00%)p 1.00( 0.16%)d99.99( 99.84%) 82. (0.00000) RY*(21)Cl 2 s( 99.94%)p 0.00( 0.04%)d 0.00( 0.02%) 83. (0.00000) RY*(22)Cl 2 s( 0.00%)p 1.00( 0.16%)d99.99( 99.84%) 84. (0.00000) RY*(23)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 85. (0.00000) RY*(24)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 86. (0.00000) RY*(25)Cl 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 87. (0.00000) RY*(26)Cl 2 s( 42.69%)p 0.25( 10.81%)d 1.09( 46.49%) 88. (0.00007) BD*( 1)Br 1 -Cl 2 ( 55.31%) 0.7437*Br 1 s( 4.45%)p21.28( 94.63%)d 0.21( 0.92%) ( 44.69%) -0.6685*Cl 2 s( 5.93%)p15.69( 93.00%)d 0.18( 1.07%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 22. LP ( 2)Br 1 -- -- 90.0 0.0 -- -- -- -- 23. LP ( 3)Br 1 -- -- 90.0 90.0 -- -- -- -- 25. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 26. LP ( 3)Cl 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 22. LP ( 2)Br 1 / 62. RY*( 1)Cl 2 1.92 0.77 0.034 23. LP ( 3)Br 1 / 63. RY*( 2)Cl 2 1.92 0.77 0.034 25. LP ( 2)Cl 2 / 27. RY*( 1)Br 1 1.93 0.76 0.034 26. LP ( 3)Cl 2 / 28. RY*( 2)Br 1 1.93 0.76 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (ClBr) 1. BD ( 1)Br 1 -Cl 2 2.00000 -0.58631 2. CR ( 1)Br 1 2.00000 -481.85018 3. CR ( 2)Br 1 2.00000 -60.86354 4. CR ( 3)Br 1 1.99993 -11.26356 5. CR ( 4)Br 1 2.00000 -56.33985 6. CR ( 5)Br 1 2.00000 -6.55894 7. CR ( 6)Br 1 2.00000 -56.33985 8. CR ( 7)Br 1 2.00000 -6.55894 9. CR ( 8)Br 1 2.00000 -56.34620 10. CR ( 9)Br 1 1.99999 -6.57835 11. CR ( 10)Br 1 2.00000 -2.66701 12. CR ( 11)Br 1 1.99999 -2.68316 13. CR ( 12)Br 1 1.99999 -2.68316 14. CR ( 13)Br 1 2.00000 -2.66701 15. CR ( 14)Br 1 1.99991 -2.68854 16. CR ( 1)Cl 2 2.00000 -100.57177 17. CR ( 2)Cl 2 1.99993 -10.39662 18. CR ( 3)Cl 2 2.00000 -7.26330 19. CR ( 4)Cl 2 2.00000 -7.26330 20. CR ( 5)Cl 2 1.99999 -7.27691 21. LP ( 1)Br 1 1.99983 -0.91398 22. LP ( 2)Br 1 1.99606 -0.33410 62(v) 23. LP ( 3)Br 1 1.99606 -0.33410 63(v) 24. LP ( 1)Cl 2 1.99987 -0.91719 25. LP ( 2)Cl 2 1.99596 -0.35508 27(v) 26. LP ( 3)Cl 2 1.99596 -0.35508 28(v) 27. RY*( 1)Br 1 0.00404 0.40287 28. RY*( 2)Br 1 0.00404 0.40287 29. RY*( 3)Br 1 0.00014 0.71387 30. RY*( 4)Br 1 0.00005 0.55966 31. RY*( 5)Br 1 0.00002 0.78554 32. RY*( 6)Br 1 0.00000 0.52669 33. RY*( 7)Br 1 0.00000 0.09159 34. RY*( 8)Br 1 0.00000 3.96400 35. RY*( 9)Br 1 0.00000 6.87182 36. RY*( 10)Br 1 0.00000 288.15248 37. RY*( 11)Br 1 0.00000 0.52669 38. RY*( 12)Br 1 0.00000 0.09159 39. RY*( 13)Br 1 0.00000 3.96400 40. RY*( 14)Br 1 0.00000 6.87182 41. RY*( 15)Br 1 0.00000 288.15248 42. RY*( 16)Br 1 0.00000 0.87305 43. RY*( 17)Br 1 0.00000 0.16871 44. RY*( 18)Br 1 0.00000 4.20177 45. RY*( 19)Br 1 0.00000 6.72737 46. RY*( 20)Br 1 0.00000 288.04993 47. RY*( 21)Br 1 0.00000 0.36500 48. RY*( 22)Br 1 0.00000 1.83062 49. RY*( 23)Br 1 0.00000 5.99884 50. RY*( 24)Br 1 0.00000 6.31971 51. RY*( 25)Br 1 0.00000 1.90213 52. RY*( 26)Br 1 0.00000 5.98414 53. RY*( 27)Br 1 0.00000 131.43215 54. RY*( 28)Br 1 0.00000 1.90213 55. RY*( 29)Br 1 0.00000 5.98414 56. RY*( 30)Br 1 0.00000 0.36500 57. RY*( 31)Br 1 0.00000 1.83058 58. RY*( 32)Br 1 0.00000 5.99885 59. RY*( 33)Br 1 0.00000 936.65373 60. RY*( 34)Br 1 0.00000 1.56245 61. RY*( 35)Br 1 0.00000 5.97079 62. RY*( 1)Cl 2 0.00394 0.44080 63. RY*( 2)Cl 2 0.00394 0.44080 64. RY*( 3)Cl 2 0.00021 0.64045 65. RY*( 4)Cl 2 0.00005 0.46237 66. RY*( 5)Cl 2 0.00001 0.48632 67. RY*( 6)Cl 2 0.00000 0.28799 68. RY*( 7)Cl 2 0.00000 5.13253 69. RY*( 8)Cl 2 0.00000 22.66866 70. RY*( 9)Cl 2 0.00001 0.48632 71. RY*( 10)Cl 2 0.00000 0.28799 72. RY*( 11)Cl 2 0.00000 5.13251 73. RY*( 12)Cl 2 0.00000 22.66866 74. RY*( 13)Cl 2 0.00001 1.45071 75. RY*( 14)Cl 2 0.00000 0.38037 76. RY*( 15)Cl 2 0.00000 5.30416 77. RY*( 16)Cl 2 0.00000 22.72970 78. RY*( 17)Cl 2 0.00000 0.43937 79. RY*( 18)Cl 2 0.00000 2.31272 80. RY*( 19)Cl 2 0.00000 2.37166 81. RY*( 20)Cl 2 0.00000 2.34652 82. RY*( 21)Cl 2 0.00000 12.34063 83. RY*( 22)Cl 2 0.00000 2.34654 84. RY*( 23)Cl 2 0.00000 0.43937 85. RY*( 24)Cl 2 0.00000 2.31272 86. RY*( 25)Cl 2 0.00000 211.34115 87. RY*( 26)Cl 2 0.00000 1.22469 88. BD*( 1)Br 1 -Cl 2 0.00007 -0.10144 ------------------------------- Total Lewis 51.98345 ( 99.9682%) Valence non-Lewis 0.00007 ( 0.0001%) Rydberg non-Lewis 0.01648 ( 0.0317%) ------------------------------- Total unit 1 52.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\Br1Cl1\ESSELMAN\17-Jun-20 26\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\ClBr\\0,1\ Br\Cl,1,2.186304\\Version=ES64L-G16RevC.01\State=1-SG\HF=-3034.3479201 \RMSD=2.192e-09\Dipole=0.,0.,-0.1959565\Quadrupole=-1.0584236,-1.05842 36,2.1168473,0.,0.,0.\PG=C*V [C*(Cl1Br1)]\\@ The archive entry for this job was punched. WERE I TO AWAIT PERFECTION, MY BOOK WOULD NEVER BE FINISHED. -- HISTORY OF CHINESE WRITING TAI T'UNG, 13TH CENTURY Job cpu time: 0 days 0 hours 1 minutes 12.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 17 07:51:00 2026.