Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5124. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\jg2710\3rd year\Y3C\Week 2\Boratabenzene\JG2710_BORAT_FREQ .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity int=ultrafine scf= conver=9 ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ---------------- jg2710_borat_nbo ---------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 0. 1.2777 -0.72058 C 0. 1.21943 0.67704 C 0. 0. 1.3752 C 0. -1.21943 0.67704 C 0. -1.2777 -0.72058 H 0. 2.2826 -1.1601 H 0. 2.14197 1.27043 H 0. 0. 2.4667 H 0. -2.14197 1.27043 H 0. -2.2826 -1.1601 H 0. 0. -2.75139 B 0. 0. -1.53292 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.277695 -0.720584 2 6 0 0.000000 1.219428 0.677036 3 6 0 0.000000 0.000000 1.375204 4 6 0 0.000000 -1.219428 0.677036 5 6 0 0.000000 -1.277695 -0.720584 6 1 0 0.000000 2.282597 -1.160104 7 1 0 0.000000 2.141966 1.270430 8 1 0 0.000000 0.000000 2.466695 9 1 0 0.000000 -2.141966 1.270430 10 1 0 0.000000 -2.282597 -1.160104 11 1 0 0.000000 0.000000 -2.751391 12 5 0 0.000000 0.000000 -1.532919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398834 0.000000 3 C 2.454553 1.405149 0.000000 4 C 2.861637 2.438856 1.405149 0.000000 5 C 2.555390 2.861637 2.454553 1.398834 0.000000 6 H 1.096816 2.122596 3.411457 3.954651 3.587319 7 H 2.170507 1.096901 2.144527 3.413369 3.957047 8 H 3.433839 2.165614 1.091491 2.165614 3.433839 9 H 3.957047 3.413369 2.144527 1.096901 2.170507 10 H 3.587319 3.954651 3.411457 2.122596 1.096816 11 H 2.399309 3.638834 4.126595 3.638834 2.399309 12 B 1.514065 2.524065 2.908123 2.524065 1.514065 6 7 8 9 10 6 H 0.000000 7 H 2.434599 0.000000 8 H 4.285314 2.453379 0.000000 9 H 5.048193 4.283932 2.453379 0.000000 10 H 4.565194 5.048193 4.285314 2.434599 0.000000 11 H 2.782525 4.556650 5.218086 4.556650 2.782525 12 B 2.312842 3.528000 3.999614 3.528000 2.312842 11 12 11 H 0.000000 12 B 1.218472 0.000000 Stoichiometry C5H6B(1-) Framework group C2V[C2(HBCH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.277695 -0.720584 2 6 0 0.000000 1.219428 0.677036 3 6 0 0.000000 0.000000 1.375204 4 6 0 0.000000 -1.219428 0.677036 5 6 0 0.000000 -1.277695 -0.720584 6 1 0 0.000000 2.282597 -1.160104 7 1 0 0.000000 2.141966 1.270430 8 1 0 0.000000 0.000000 2.466695 9 1 0 0.000000 -2.141966 1.270430 10 1 0 0.000000 -2.282597 -1.160104 11 1 0 0.000000 0.000000 -2.751391 12 5 0 0.000000 0.000000 -1.532919 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5096465 5.3412509 2.7120710 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3725328284 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.21D-03 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.020522988 A.U. after 14 cycles NFock= 14 Conv=0.76D-09 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -9.98369 -9.98368 -9.97444 -9.94511 -9.94510 Alpha occ. eigenvalues -- -6.47351 -0.60437 -0.51954 -0.46083 -0.36649 Alpha occ. eigenvalues -- -0.32170 -0.28949 -0.20936 -0.20372 -0.18995 Alpha occ. eigenvalues -- -0.16885 -0.13210 -0.09169 -0.08376 -0.03493 Alpha occ. eigenvalues -- 0.01094 Alpha virt. eigenvalues -- 0.21472 0.23249 0.26833 0.31518 0.33510 Alpha virt. eigenvalues -- 0.35289 0.35785 0.37026 0.41018 0.45221 Alpha virt. eigenvalues -- 0.48963 0.50923 0.51674 0.61209 0.61784 Alpha virt. eigenvalues -- 0.67923 0.69086 0.73807 0.76096 0.78831 Alpha virt. eigenvalues -- 0.80227 0.80420 0.81754 0.82592 0.83739 Alpha virt. eigenvalues -- 0.85613 0.86863 0.93700 0.98932 1.00624 Alpha virt. eigenvalues -- 1.01166 1.03236 1.03480 1.05600 1.11352 Alpha virt. eigenvalues -- 1.13413 1.16335 1.18820 1.26627 1.28280 Alpha virt. eigenvalues -- 1.30647 1.39442 1.39747 1.40914 1.48828 Alpha virt. eigenvalues -- 1.55973 1.58320 1.61784 1.62227 1.63728 Alpha virt. eigenvalues -- 1.75573 1.84654 1.86832 2.00410 2.06992 Alpha virt. eigenvalues -- 2.07255 2.08977 2.11661 2.11759 2.15268 Alpha virt. eigenvalues -- 2.18610 2.20395 2.28187 2.36344 2.45629 Alpha virt. eigenvalues -- 2.48178 2.50355 2.52050 2.53012 2.53654 Alpha virt. eigenvalues -- 2.58795 2.59188 2.60334 2.66648 2.66849 Alpha virt. eigenvalues -- 2.67680 2.73908 2.74837 2.77917 2.81020 Alpha virt. eigenvalues -- 2.88084 2.91980 2.93107 3.13327 3.19470 Alpha virt. eigenvalues -- 3.24202 3.31687 3.41497 3.42256 3.50885 Alpha virt. eigenvalues -- 3.62024 3.66279 3.86816 4.07555 4.38386 Alpha virt. eigenvalues -- 4.41708 4.61103 4.68164 4.95135 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -9.98369 -9.98368 -9.97444 -9.94511 -9.94510 1 1 C 1S 0.00477 0.00481 -0.00017 0.70220 0.70204 2 2S 0.00006 -0.00001 0.00018 0.03561 0.03490 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.00001 -0.00003 0.00029 0.00036 5 2PZ -0.00017 -0.00024 -0.00003 0.00034 0.00018 6 3S 0.00255 0.00308 -0.00395 -0.01900 -0.01011 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00008 -0.00042 0.00167 0.00463 0.00073 9 3PZ 0.00137 0.00196 -0.00113 -0.00334 0.00021 10 4XX -0.00010 -0.00011 0.00007 -0.00643 -0.00666 11 4YY -0.00022 -0.00021 0.00009 -0.00609 -0.00635 12 4ZZ -0.00031 -0.00030 0.00013 -0.00619 -0.00628 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00003 -0.00003 -0.00003 -0.00014 -0.00008 16 2 C 1S 0.70148 0.70202 -0.02758 -0.00505 -0.00505 17 2S 0.03470 0.03487 -0.00191 -0.00072 -0.00039 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00011 0.00002 0.00027 -0.00001 -0.00005 20 2PZ 0.00010 0.00016 -0.00014 0.00025 0.00030 21 3S -0.01134 -0.01065 0.00831 0.00896 0.00245 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00158 0.00123 -0.00370 -0.00252 -0.00016 24 3PZ 0.00089 0.00101 -0.00067 -0.00360 -0.00082 25 4XX -0.00671 -0.00668 0.00008 -0.00012 0.00000 26 4YY -0.00630 -0.00642 -0.00012 -0.00007 -0.00011 27 4ZZ -0.00633 -0.00641 -0.00007 -0.00030 -0.00040 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00002 0.00004 0.00011 0.00006 0.00005 31 3 C 1S 0.03843 0.00000 0.99209 0.00012 0.00000 32 2S 0.00133 0.00000 0.04954 0.00022 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 -0.00038 0.00000 0.00000 0.00002 35 2PZ 0.00027 0.00000 0.00009 0.00000 0.00000 36 3S 0.00698 0.00000 -0.01834 -0.00514 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00190 0.00000 0.00000 -0.00015 39 3PZ -0.00279 0.00000 0.00444 0.00355 0.00000 40 4XX -0.00059 0.00000 -0.00944 0.00007 0.00000 41 4YY -0.00103 0.00000 -0.00906 0.00014 0.00000 42 4ZZ -0.00077 0.00000 -0.00898 0.00011 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00013 0.00000 0.00000 -0.00007 46 4 C 1S 0.70148 -0.70202 -0.02758 -0.00505 0.00505 47 2S 0.03470 -0.03487 -0.00191 -0.00072 0.00039 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.00011 0.00002 -0.00027 0.00001 -0.00005 50 2PZ 0.00010 -0.00016 -0.00014 0.00025 -0.00030 51 3S -0.01134 0.01065 0.00831 0.00896 -0.00245 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.00158 0.00123 0.00370 0.00252 -0.00016 54 3PZ 0.00089 -0.00101 -0.00067 -0.00360 0.00082 55 4XX -0.00671 0.00668 0.00008 -0.00012 0.00000 56 4YY -0.00630 0.00642 -0.00012 -0.00007 0.00011 57 4ZZ -0.00633 0.00641 -0.00007 -0.00030 0.00040 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.00002 0.00004 -0.00011 -0.00006 0.00005 61 5 C 1S 0.00477 -0.00481 -0.00017 0.70220 -0.70204 62 2S 0.00006 0.00001 0.00018 0.03561 -0.03490 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00001 0.00003 -0.00029 0.00036 65 2PZ -0.00017 0.00024 -0.00003 0.00034 -0.00018 66 3S 0.00255 -0.00308 -0.00395 -0.01900 0.01011 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY -0.00008 -0.00042 -0.00167 -0.00463 0.00073 69 3PZ 0.00137 -0.00196 -0.00113 -0.00334 -0.00021 70 4XX -0.00010 0.00011 0.00007 -0.00643 0.00666 71 4YY -0.00022 0.00021 0.00009 -0.00609 0.00635 72 4ZZ -0.00031 0.00030 0.00013 -0.00619 0.00628 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00003 -0.00003 0.00003 0.00014 -0.00008 76 6 H 1S -0.00004 0.00002 -0.00005 -0.00056 -0.00032 77 2S -0.00002 0.00018 -0.00026 0.00031 0.00115 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY -0.00005 -0.00006 0.00001 0.00030 0.00026 80 3PZ 0.00001 0.00000 0.00004 -0.00010 -0.00014 81 7 H 1S -0.00039 -0.00038 0.00004 0.00001 -0.00003 82 2S 0.00109 0.00093 0.00063 0.00082 -0.00001 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00019 0.00022 -0.00007 -0.00004 -0.00004 85 3PZ 0.00014 0.00011 -0.00004 0.00001 -0.00004 86 8 H 1S -0.00002 0.00000 -0.00062 -0.00015 0.00000 87 2S 0.00055 0.00000 0.00090 -0.00072 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 -0.00001 0.00000 0.00000 0.00002 90 3PZ -0.00010 0.00000 0.00033 -0.00001 0.00000 91 9 H 1S -0.00039 0.00038 0.00004 0.00001 0.00003 92 2S 0.00109 -0.00093 0.00063 0.00082 0.00001 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY -0.00019 0.00022 0.00007 0.00004 -0.00004 95 3PZ 0.00014 -0.00011 -0.00004 0.00001 0.00004 96 10 H 1S -0.00004 -0.00002 -0.00005 -0.00056 0.00032 97 2S -0.00002 -0.00018 -0.00026 0.00031 -0.00115 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00005 -0.00006 -0.00001 -0.00030 0.00026 100 3PZ 0.00001 0.00000 0.00004 -0.00010 0.00014 101 11 H 1S -0.00007 0.00000 -0.00004 -0.00019 0.00000 102 2S 0.00093 0.00000 0.00102 0.00306 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 -0.00001 0.00000 0.00000 -0.00014 105 3PZ 0.00001 0.00000 -0.00001 -0.00002 0.00000 106 12 B 1S -0.00007 0.00000 0.00002 0.00000 0.00000 107 2S -0.00057 0.00000 0.00005 -0.00039 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 -0.00010 0.00000 0.00000 -0.00016 110 2PZ -0.00020 0.00000 0.00010 0.00013 0.00000 111 3S 0.00089 0.00000 0.00223 0.01116 0.00000 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00071 0.00000 0.00000 0.00307 114 3PZ 0.00152 0.00000 0.00243 0.00890 0.00000 115 4XX -0.00015 0.00000 -0.00001 -0.00011 0.00000 116 4YY 0.00012 0.00000 0.00010 -0.00019 0.00000 117 4ZZ 0.00014 0.00000 0.00011 0.00020 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00004 0.00000 0.00000 -0.00018 6 7 8 9 10 (A1)--O (A1)--O (B2)--O (A1)--O (B2)--O Eigenvalues -- -6.47351 -0.60437 -0.51954 -0.46083 -0.36649 1 1 C 1S -0.00019 -0.06738 -0.09916 0.10988 0.09910 2 2S 0.00030 0.12438 0.18933 -0.21238 -0.19816 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00012 -0.01357 0.02335 -0.00761 -0.04769 5 2PZ 0.00012 0.05853 0.07767 -0.01175 0.05208 6 3S -0.00658 0.09591 0.14413 -0.17382 -0.16125 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00647 -0.00724 0.00961 -0.00801 -0.03231 9 3PZ -0.00227 0.01077 0.01245 -0.00070 0.01558 10 4XX 0.00024 -0.00746 -0.00990 0.00956 0.00740 11 4YY -0.00004 -0.00306 -0.00605 0.00091 0.00000 12 4ZZ -0.00023 0.00472 0.00529 0.00323 0.00846 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00015 -0.00132 -0.00043 -0.00129 0.00148 16 2 C 1S -0.00010 -0.11460 -0.12305 -0.00127 -0.07110 17 2S -0.00072 0.22054 0.24206 0.00261 0.14802 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00013 -0.05969 0.02031 -0.07713 -0.01269 20 2PZ -0.00006 -0.00496 -0.04543 0.15013 0.16784 21 3S 0.00858 0.14279 0.18090 0.01031 0.11218 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.00671 -0.00391 0.01174 -0.02053 0.01542 24 3PZ -0.00256 0.00371 -0.00200 0.03262 0.05074 25 4XX -0.00018 -0.01261 -0.01221 -0.00027 -0.00574 26 4YY 0.00008 0.00163 -0.00670 0.00832 0.00149 27 4ZZ 0.00021 -0.00019 0.00329 -0.00768 -0.00933 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00011 -0.00404 -0.00084 -0.00631 0.00139 31 3 C 1S 0.00012 -0.12989 0.00000 -0.12555 0.00000 32 2S 0.00064 0.24751 0.00000 0.25057 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.12910 0.00000 0.21305 35 2PZ 0.00004 -0.06174 0.00000 0.04096 0.00000 36 3S -0.01111 0.17057 0.00000 0.18951 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.02373 0.00000 0.07043 39 3PZ 0.00625 -0.00834 0.00000 0.03166 0.00000 40 4XX 0.00019 -0.01431 0.00000 -0.01128 0.00000 41 4YY -0.00004 0.00443 0.00000 -0.00183 0.00000 42 4ZZ -0.00002 -0.00174 0.00000 -0.00532 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.01134 0.00000 -0.00748 46 4 C 1S -0.00010 -0.11460 0.12305 -0.00127 0.07110 47 2S -0.00072 0.22054 -0.24206 0.00261 -0.14802 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.00013 0.05969 0.02031 0.07713 -0.01269 50 2PZ -0.00006 -0.00496 0.04543 0.15013 -0.16784 51 3S 0.00858 0.14279 -0.18090 0.01031 -0.11218 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00671 0.00391 0.01174 0.02053 0.01542 54 3PZ -0.00256 0.00371 0.00200 0.03262 -0.05074 55 4XX -0.00018 -0.01261 0.01221 -0.00027 0.00574 56 4YY 0.00008 0.00163 0.00670 0.00832 -0.00149 57 4ZZ 0.00021 -0.00019 -0.00329 -0.00768 0.00933 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.00011 0.00404 -0.00084 0.00631 0.00139 61 5 C 1S -0.00019 -0.06738 0.09916 0.10988 -0.09910 62 2S 0.00030 0.12438 -0.18933 -0.21238 0.19816 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00012 0.01357 0.02335 0.00761 -0.04769 65 2PZ 0.00012 0.05853 -0.07767 -0.01175 -0.05208 66 3S -0.00658 0.09591 -0.14413 -0.17382 0.16125 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY -0.00647 0.00724 0.00961 0.00801 -0.03231 69 3PZ -0.00227 0.01077 -0.01245 -0.00070 -0.01558 70 4XX 0.00024 -0.00746 0.00990 0.00956 -0.00740 71 4YY -0.00004 -0.00306 0.00605 0.00091 0.00000 72 4ZZ -0.00023 0.00472 -0.00529 0.00323 -0.00846 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ -0.00015 0.00132 -0.00043 0.00129 0.00148 76 6 H 1S -0.00037 0.02943 0.06411 -0.08345 -0.11734 77 2S -0.00174 0.00961 0.02530 -0.03857 -0.07080 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY -0.00021 -0.00291 -0.00533 0.00653 0.00787 80 3PZ -0.00014 0.00182 0.00351 -0.00328 -0.00275 81 7 H 1S 0.00031 0.05444 0.08415 0.00756 0.10326 82 2S 0.00211 0.01483 0.03266 0.00483 0.06390 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00007 -0.00520 -0.00637 -0.00172 -0.00720 85 3PZ -0.00006 -0.00299 -0.00471 0.00184 -0.00115 86 8 H 1S -0.00010 0.06197 0.00000 0.11472 0.00000 87 2S -0.00152 0.01885 0.00000 0.05246 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00165 0.00000 0.00375 90 3PZ -0.00002 -0.00666 0.00000 -0.00940 0.00000 91 9 H 1S 0.00031 0.05444 -0.08415 0.00756 -0.10326 92 2S 0.00211 0.01483 -0.03266 0.00483 -0.06390 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY -0.00007 0.00520 -0.00637 0.00172 -0.00720 95 3PZ -0.00006 -0.00299 0.00471 0.00184 0.00115 96 10 H 1S -0.00037 0.02943 -0.06411 -0.08345 0.11734 97 2S -0.00174 0.00961 -0.02530 -0.03857 0.07080 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00021 0.00291 -0.00533 -0.00653 0.00787 100 3PZ -0.00014 0.00182 -0.00351 -0.00328 0.00275 101 11 H 1S -0.00103 0.00543 0.00000 -0.02376 0.00000 102 2S 0.00470 -0.00384 0.00000 -0.01277 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00071 0.00000 -0.00130 105 3PZ -0.00006 0.00050 0.00000 -0.00217 0.00000 106 12 B 1S 0.99266 -0.03150 0.00000 0.07231 0.00000 107 2S 0.05597 0.04443 0.00000 -0.10450 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.05769 0.00000 -0.11286 110 2PZ 0.00083 0.03448 0.00000 -0.05096 0.00000 111 3S -0.00755 0.00689 0.00000 -0.06330 0.00000 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 -0.00124 0.00000 -0.02202 114 3PZ 0.00627 -0.01201 0.00000 -0.00273 0.00000 115 4XX -0.01018 -0.00320 0.00000 0.00626 0.00000 116 4YY -0.00902 0.00400 0.00000 -0.01060 0.00000 117 4ZZ -0.00888 0.00325 0.00000 -0.00334 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.01037 0.00000 -0.01256 11 12 13 14 15 (A1)--O (A1)--O (A1)--O (B2)--O (B2)--O Eigenvalues -- -0.32170 -0.28949 -0.20936 -0.20372 -0.18995 1 1 C 1S 0.02735 -0.02988 0.02785 0.01857 -0.02207 2 2S -0.05119 0.05811 -0.06054 -0.03845 0.04274 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.11474 0.11323 -0.17656 0.16326 -0.04817 5 2PZ 0.10556 -0.13501 -0.07596 -0.19181 -0.20467 6 3S -0.05749 0.09513 -0.06162 -0.08699 0.07083 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.03255 0.03105 -0.04358 0.04329 -0.01456 9 3PZ 0.03826 -0.01888 -0.03876 -0.03411 -0.03091 10 4XX 0.00078 -0.00188 0.00391 0.00072 0.00018 11 4YY -0.00447 0.00564 0.00045 0.01193 0.00463 12 4ZZ 0.00718 -0.00705 0.00344 -0.00785 -0.00442 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00187 0.00201 0.01031 0.00110 -0.00661 16 2 C 1S -0.06458 0.03710 -0.02020 0.03167 0.00469 17 2S 0.13701 -0.07691 0.03722 -0.06873 -0.00589 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.20119 0.12296 0.09876 0.18870 -0.23921 20 2PZ 0.01874 0.08775 0.12943 0.19997 0.18041 21 3S 0.10048 -0.10116 0.09143 -0.14348 -0.02886 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.08477 0.03386 -0.02064 0.06273 -0.09367 24 3PZ 0.01631 0.04628 0.03557 0.03170 0.11345 25 4XX -0.00452 0.00307 -0.00214 0.00139 0.00084 26 4YY -0.00371 -0.00110 0.00324 0.01090 -0.00106 27 4ZZ -0.00360 0.00751 -0.00455 -0.00399 0.00024 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00626 -0.00411 0.01321 0.00445 -0.00893 31 3 C 1S 0.06844 -0.02821 0.03675 0.00000 0.00000 32 2S -0.14396 0.05742 -0.07151 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 -0.07706 0.33153 35 2PZ 0.00080 0.29579 -0.02648 0.00000 0.00000 36 3S -0.09545 0.04738 -0.17391 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.03626 0.09279 39 3PZ -0.02811 0.08165 0.04072 0.00000 0.00000 40 4XX 0.00499 -0.00200 0.00312 0.00000 0.00000 41 4YY 0.01348 -0.00549 0.01078 0.00000 0.00000 42 4ZZ -0.00362 0.00344 -0.00752 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.01382 -0.00758 46 4 C 1S -0.06458 0.03710 -0.02020 -0.03167 -0.00469 47 2S 0.13701 -0.07691 0.03722 0.06873 0.00589 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.20119 -0.12296 -0.09876 0.18870 -0.23921 50 2PZ 0.01874 0.08775 0.12943 -0.19997 -0.18041 51 3S 0.10048 -0.10116 0.09143 0.14348 0.02886 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.08477 -0.03386 0.02064 0.06273 -0.09367 54 3PZ 0.01631 0.04628 0.03557 -0.03170 -0.11345 55 4XX -0.00452 0.00307 -0.00214 -0.00139 -0.00084 56 4YY -0.00371 -0.00110 0.00324 -0.01090 0.00106 57 4ZZ -0.00360 0.00751 -0.00455 0.00399 -0.00024 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.00626 0.00411 -0.01321 0.00445 -0.00893 61 5 C 1S 0.02735 -0.02988 0.02785 -0.01857 0.02207 62 2S -0.05119 0.05811 -0.06054 0.03845 -0.04274 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY -0.11474 -0.11323 0.17656 0.16326 -0.04817 65 2PZ 0.10556 -0.13501 -0.07596 0.19181 0.20467 66 3S -0.05749 0.09513 -0.06162 0.08699 -0.07083 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY -0.03255 -0.03105 0.04358 0.04329 -0.01456 69 3PZ 0.03826 -0.01888 -0.03876 0.03411 0.03091 70 4XX 0.00078 -0.00188 0.00391 -0.00072 -0.00018 71 4YY -0.00447 0.00564 0.00045 -0.01193 -0.00463 72 4ZZ 0.00718 -0.00705 0.00344 0.00785 0.00442 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ -0.00187 -0.00201 -0.01031 0.00110 -0.00661 76 6 H 1S 0.00505 0.11845 -0.11708 0.13337 0.05808 77 2S 0.00955 0.10340 -0.11923 0.16180 0.06156 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00161 -0.00521 0.00297 -0.00385 -0.00441 80 3PZ 0.00277 0.00090 -0.00461 0.00021 -0.00483 81 7 H 1S 0.15940 0.04748 0.13247 0.14817 -0.08269 82 2S 0.11545 0.05061 0.15398 0.18719 -0.09858 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY -0.00614 -0.00083 -0.00422 -0.00372 -0.00102 85 3PZ -0.00581 -0.00020 -0.00133 -0.00095 0.00569 86 8 H 1S -0.06803 0.20104 -0.06571 0.00000 0.00000 87 2S -0.03791 0.18334 -0.07238 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 -0.00089 0.00693 90 3PZ 0.00466 -0.00829 0.00246 0.00000 0.00000 91 9 H 1S 0.15940 0.04748 0.13247 -0.14817 0.08269 92 2S 0.11545 0.05061 0.15398 -0.18719 0.09858 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00614 0.00083 0.00422 -0.00372 -0.00102 95 3PZ -0.00581 -0.00020 -0.00133 0.00095 -0.00569 96 10 H 1S 0.00505 0.11845 -0.11708 -0.13337 -0.05808 97 2S 0.00955 0.10340 -0.11923 -0.16180 -0.06156 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY -0.00161 0.00521 -0.00297 -0.00385 -0.00441 100 3PZ 0.00277 0.00090 -0.00461 -0.00021 0.00483 101 11 H 1S -0.05818 0.05100 0.16013 0.00000 0.00000 102 2S -0.04062 0.02529 0.16220 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 -0.00020 0.00154 105 3PZ -0.00408 0.00322 0.00792 0.00000 0.00000 106 12 B 1S 0.10610 -0.03539 -0.13848 0.00000 0.00000 107 2S -0.15836 0.05599 0.21626 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 -0.00916 0.15867 110 2PZ -0.04151 -0.05344 -0.05174 0.00000 0.00000 111 3S -0.11353 0.04778 0.21020 0.00000 0.00000 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.04084 0.08265 114 3PZ 0.00647 -0.04345 -0.01518 0.00000 0.00000 115 4XX 0.00716 -0.00160 -0.00638 0.00000 0.00000 116 4YY -0.00411 0.00829 -0.00421 0.00000 0.00000 117 4ZZ -0.00366 -0.00575 0.00895 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00957 0.00619 16 17 18 19 20 (A1)--O (B1)--O (A1)--O (B2)--O (A2)--O Eigenvalues -- -0.16885 -0.13210 -0.09169 -0.08376 -0.03493 1 1 C 1S -0.02058 0.00000 0.01913 -0.03432 0.00000 2 2S 0.04612 0.00000 -0.03866 0.07256 0.00000 3 2PX 0.00000 0.17047 0.00000 0.00000 0.26357 4 2PY -0.16805 0.00000 0.09950 -0.28308 0.00000 5 2PZ 0.14468 0.00000 0.20463 -0.11804 0.00000 6 3S 0.06482 0.00000 -0.03236 0.10405 0.00000 7 3PX 0.00000 0.10205 0.00000 0.00000 0.19727 8 3PY -0.00822 0.00000 0.00336 -0.04046 0.00000 9 3PZ 0.05929 0.00000 0.07376 -0.06031 0.00000 10 4XX 0.00005 0.00000 -0.00139 0.00241 0.00000 11 4YY -0.00647 0.00000 -0.01111 -0.00953 0.00000 12 4ZZ 0.00172 0.00000 0.01298 0.00136 0.00000 13 4XY 0.00000 -0.00257 0.00000 0.00000 0.00265 14 4XZ 0.00000 0.00873 0.00000 0.00000 0.01198 15 4YZ 0.00671 0.00000 0.00170 0.01173 0.00000 16 2 C 1S 0.00722 0.00000 -0.01722 0.01143 0.00000 17 2S -0.01636 0.00000 0.04704 -0.03174 0.00000 18 2PX 0.00000 0.25934 0.00000 0.00000 0.30341 19 2PY 0.11246 0.00000 -0.00534 0.13117 0.00000 20 2PZ -0.15947 0.00000 -0.18390 0.02533 0.00000 21 3S -0.03341 0.00000 -0.00161 -0.00752 0.00000 22 3PX 0.00000 0.16756 0.00000 0.00000 0.23798 23 3PY 0.01632 0.00000 0.09722 -0.03933 0.00000 24 3PZ -0.02813 0.00000 -0.05839 0.01256 0.00000 25 4XX 0.00040 0.00000 0.00056 -0.00012 0.00000 26 4YY -0.01196 0.00000 -0.00804 0.00418 0.00000 27 4ZZ 0.01217 0.00000 0.00094 0.00218 0.00000 28 4XY 0.00000 -0.00884 0.00000 0.00000 0.00212 29 4XZ 0.00000 -0.00134 0.00000 0.00000 -0.00829 30 4YZ 0.00686 0.00000 -0.00851 0.01813 0.00000 31 3 C 1S 0.03030 0.00000 -0.00334 0.00000 0.00000 32 2S -0.07040 0.00000 -0.00275 0.00000 0.00000 33 2PX 0.00000 0.28606 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 -0.16579 0.00000 35 2PZ 0.30983 0.00000 0.06228 0.00000 0.00000 36 3S -0.14231 0.00000 0.13929 0.00000 0.00000 37 3PX 0.00000 0.18090 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.11992 0.00000 39 3PZ 0.05842 0.00000 -0.07017 0.00000 0.00000 40 4XX 0.00058 0.00000 -0.00127 0.00000 0.00000 41 4YY -0.01115 0.00000 -0.00718 0.00000 0.00000 42 4ZZ 0.01972 0.00000 0.01114 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.01893 44 4XZ 0.00000 -0.00913 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00888 0.00000 46 4 C 1S 0.00722 0.00000 -0.01722 -0.01143 0.00000 47 2S -0.01636 0.00000 0.04704 0.03174 0.00000 48 2PX 0.00000 0.25934 0.00000 0.00000 -0.30341 49 2PY -0.11246 0.00000 0.00534 0.13117 0.00000 50 2PZ -0.15947 0.00000 -0.18390 -0.02533 0.00000 51 3S -0.03341 0.00000 -0.00161 0.00752 0.00000 52 3PX 0.00000 0.16756 0.00000 0.00000 -0.23798 53 3PY -0.01632 0.00000 -0.09722 -0.03933 0.00000 54 3PZ -0.02813 0.00000 -0.05839 -0.01256 0.00000 55 4XX 0.00040 0.00000 0.00056 0.00012 0.00000 56 4YY -0.01196 0.00000 -0.00804 -0.00418 0.00000 57 4ZZ 0.01217 0.00000 0.00094 -0.00218 0.00000 58 4XY 0.00000 0.00884 0.00000 0.00000 0.00212 59 4XZ 0.00000 -0.00134 0.00000 0.00000 0.00829 60 4YZ -0.00686 0.00000 0.00851 0.01813 0.00000 61 5 C 1S -0.02058 0.00000 0.01913 0.03432 0.00000 62 2S 0.04612 0.00000 -0.03866 -0.07256 0.00000 63 2PX 0.00000 0.17047 0.00000 0.00000 -0.26357 64 2PY 0.16805 0.00000 -0.09950 -0.28308 0.00000 65 2PZ 0.14468 0.00000 0.20463 0.11804 0.00000 66 3S 0.06482 0.00000 -0.03236 -0.10405 0.00000 67 3PX 0.00000 0.10205 0.00000 0.00000 -0.19727 68 3PY 0.00822 0.00000 -0.00336 -0.04046 0.00000 69 3PZ 0.05929 0.00000 0.07376 0.06031 0.00000 70 4XX 0.00005 0.00000 -0.00139 -0.00241 0.00000 71 4YY -0.00647 0.00000 -0.01111 0.00953 0.00000 72 4ZZ 0.00172 0.00000 0.01298 -0.00136 0.00000 73 4XY 0.00000 0.00257 0.00000 0.00000 0.00265 74 4XZ 0.00000 0.00873 0.00000 0.00000 -0.01198 75 4YZ -0.00671 0.00000 -0.00170 0.01173 0.00000 76 6 H 1S -0.12983 0.00000 -0.03088 -0.13875 0.00000 77 2S -0.17897 0.00000 -0.02093 -0.23274 0.00000 78 3PX 0.00000 0.00410 0.00000 0.00000 0.00737 79 3PY 0.00343 0.00000 0.00199 -0.00127 0.00000 80 3PZ -0.00018 0.00000 0.00381 -0.00643 0.00000 81 7 H 1S -0.00124 0.00000 -0.07443 0.11034 0.00000 82 2S 0.00764 0.00000 -0.14544 0.19278 0.00000 83 3PX 0.00000 0.00610 0.00000 0.00000 0.00840 84 3PY 0.00167 0.00000 0.00195 -0.00068 0.00000 85 3PZ -0.00218 0.00000 -0.00196 -0.00138 0.00000 86 8 H 1S 0.20174 0.00000 0.06899 0.00000 0.00000 87 2S 0.28018 0.00000 0.12096 0.00000 0.00000 88 3PX 0.00000 0.00694 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 -0.00172 0.00000 90 3PZ -0.00436 0.00000 -0.00081 0.00000 0.00000 91 9 H 1S -0.00124 0.00000 -0.07443 -0.11034 0.00000 92 2S 0.00764 0.00000 -0.14544 -0.19278 0.00000 93 3PX 0.00000 0.00610 0.00000 0.00000 -0.00840 94 3PY -0.00167 0.00000 -0.00195 -0.00068 0.00000 95 3PZ -0.00218 0.00000 -0.00196 0.00138 0.00000 96 10 H 1S -0.12983 0.00000 -0.03088 0.13875 0.00000 97 2S -0.17897 0.00000 -0.02093 0.23274 0.00000 98 3PX 0.00000 0.00410 0.00000 0.00000 -0.00737 99 3PY -0.00343 0.00000 -0.00199 -0.00127 0.00000 100 3PZ -0.00018 0.00000 0.00381 0.00643 0.00000 101 11 H 1S -0.08602 0.00000 0.25140 0.00000 0.00000 102 2S -0.09558 0.00000 0.39578 0.00000 0.00000 103 3PX 0.00000 0.00138 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00378 0.00000 105 3PZ -0.00390 0.00000 0.00751 0.00000 0.00000 106 12 B 1S -0.00883 0.00000 0.00501 0.00000 0.00000 107 2S 0.02257 0.00000 -0.02401 0.00000 0.00000 108 2PX 0.00000 0.08700 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.33192 0.00000 110 2PZ 0.16151 0.00000 -0.32282 0.00000 0.00000 111 3S 0.06713 0.00000 -0.09249 0.00000 0.00000 112 3PX 0.00000 0.05698 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.13280 0.00000 114 3PZ 0.07125 0.00000 -0.05752 0.00000 0.00000 115 4XX -0.00028 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00025 0.00000 -0.01924 0.00000 0.00000 117 4ZZ 0.00575 0.00000 0.01996 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.01366 119 4XZ 0.00000 0.00819 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.02200 0.00000 21 22 23 24 25 (B1)--O (A2)--V (B1)--V (A1)--V (B2)--V Eigenvalues -- 0.01094 0.21472 0.23249 0.26833 0.31518 1 1 C 1S 0.00000 0.00000 0.00000 0.03264 0.02419 2 2S 0.00000 0.00000 0.00000 -0.06694 -0.00675 3 2PX -0.25306 0.31041 -0.08678 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.07531 -0.15509 5 2PZ 0.00000 0.00000 0.00000 0.04355 0.08253 6 3S 0.00000 0.00000 0.00000 -0.20831 -0.68787 7 3PX -0.21042 0.44713 -0.14826 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.29739 -0.31987 9 3PZ 0.00000 0.00000 0.00000 0.21477 0.23961 10 4XX 0.00000 0.00000 0.00000 -0.00144 0.00508 11 4YY 0.00000 0.00000 0.00000 0.00947 -0.00078 12 4ZZ 0.00000 0.00000 0.00000 -0.00011 0.00253 13 4XY 0.00432 0.00383 -0.01409 0.00000 0.00000 14 4XZ 0.00485 -0.01231 -0.02050 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01071 -0.00692 16 2 C 1S 0.00000 0.00000 0.00000 0.04498 0.04553 17 2S 0.00000 0.00000 0.00000 -0.05186 -0.03896 18 2PX 0.07621 -0.29163 -0.22487 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.14043 -0.20863 20 2PZ 0.00000 0.00000 0.00000 -0.09146 -0.11328 21 3S 0.00000 0.00000 0.00000 -0.79463 -1.05439 22 3PX 0.05126 -0.41813 -0.32476 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.26047 -0.46546 24 3PZ 0.00000 0.00000 0.00000 -0.11923 -0.49607 25 4XX 0.00000 0.00000 0.00000 0.00423 0.00651 26 4YY 0.00000 0.00000 0.00000 0.01283 -0.00294 27 4ZZ 0.00000 0.00000 0.00000 -0.00501 0.00328 28 4XY -0.00975 -0.00020 -0.01785 0.00000 0.00000 29 4XZ 0.01802 -0.01891 0.01303 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01206 0.00457 31 3 C 1S 0.00000 0.00000 0.00000 0.04439 0.00000 32 2S 0.00000 0.00000 0.00000 -0.06411 0.00000 33 2PX 0.31881 0.00000 0.33548 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 -0.00076 35 2PZ 0.00000 0.00000 0.00000 -0.18632 0.00000 36 3S 0.00000 0.00000 0.00000 -0.59084 0.00000 37 3PX 0.28668 0.00000 0.51699 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.37657 39 3PZ 0.00000 0.00000 0.00000 -0.52276 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00234 0.00000 41 4YY 0.00000 0.00000 0.00000 -0.00879 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.02025 0.00000 43 4XY 0.00000 -0.02788 0.00000 0.00000 0.00000 44 4XZ 0.00014 0.00000 0.01195 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00918 46 4 C 1S 0.00000 0.00000 0.00000 0.04498 -0.04553 47 2S 0.00000 0.00000 0.00000 -0.05186 0.03896 48 2PX 0.07621 0.29163 -0.22487 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.14043 -0.20863 50 2PZ 0.00000 0.00000 0.00000 -0.09146 0.11328 51 3S 0.00000 0.00000 0.00000 -0.79463 1.05439 52 3PX 0.05126 0.41813 -0.32476 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.26047 -0.46546 54 3PZ 0.00000 0.00000 0.00000 -0.11923 0.49607 55 4XX 0.00000 0.00000 0.00000 0.00423 -0.00651 56 4YY 0.00000 0.00000 0.00000 0.01283 0.00294 57 4ZZ 0.00000 0.00000 0.00000 -0.00501 -0.00328 58 4XY 0.00975 -0.00020 0.01785 0.00000 0.00000 59 4XZ 0.01802 0.01891 0.01303 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.01206 0.00457 61 5 C 1S 0.00000 0.00000 0.00000 0.03264 -0.02419 62 2S 0.00000 0.00000 0.00000 -0.06694 0.00675 63 2PX -0.25306 -0.31041 -0.08678 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.07531 -0.15509 65 2PZ 0.00000 0.00000 0.00000 0.04355 -0.08253 66 3S 0.00000 0.00000 0.00000 -0.20831 0.68787 67 3PX -0.21042 -0.44713 -0.14826 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.29739 -0.31987 69 3PZ 0.00000 0.00000 0.00000 0.21477 -0.23961 70 4XX 0.00000 0.00000 0.00000 -0.00144 -0.00508 71 4YY 0.00000 0.00000 0.00000 0.00947 0.00078 72 4ZZ 0.00000 0.00000 0.00000 -0.00011 -0.00253 73 4XY -0.00432 0.00383 0.01409 0.00000 0.00000 74 4XZ 0.00485 0.01231 -0.02050 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.01071 -0.00692 76 6 H 1S 0.00000 0.00000 0.00000 0.04413 0.01753 77 2S 0.00000 0.00000 0.00000 0.64489 0.82290 78 3PX -0.00753 0.01199 -0.00338 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00279 0.00094 80 3PZ 0.00000 0.00000 0.00000 -0.00033 0.00042 81 7 H 1S 0.00000 0.00000 0.00000 0.04202 0.01697 82 2S 0.00000 0.00000 0.00000 0.87381 1.26915 83 3PX 0.00264 -0.01203 -0.00933 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00361 -0.00066 85 3PZ 0.00000 0.00000 0.00000 0.00126 0.00251 86 8 H 1S 0.00000 0.00000 0.00000 0.04710 0.00000 87 2S 0.00000 0.00000 0.00000 1.03650 0.00000 88 3PX 0.00961 0.00000 0.01432 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 -0.00129 90 3PZ 0.00000 0.00000 0.00000 0.00400 0.00000 91 9 H 1S 0.00000 0.00000 0.00000 0.04202 -0.01697 92 2S 0.00000 0.00000 0.00000 0.87381 -1.26915 93 3PX 0.00264 0.01203 -0.00933 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 -0.00361 -0.00066 95 3PZ 0.00000 0.00000 0.00000 0.00126 -0.00251 96 10 H 1S 0.00000 0.00000 0.00000 0.04413 -0.01753 97 2S 0.00000 0.00000 0.00000 0.64489 -0.82290 98 3PX -0.00753 -0.01199 -0.00338 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 -0.00279 0.00094 100 3PZ 0.00000 0.00000 0.00000 -0.00033 -0.00042 101 11 H 1S 0.00000 0.00000 0.00000 0.02789 0.00000 102 2S 0.00000 0.00000 0.00000 0.07648 0.00000 103 3PX -0.00541 0.00000 0.01178 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 -0.00247 105 3PZ 0.00000 0.00000 0.00000 -0.00341 0.00000 106 12 B 1S 0.00000 0.00000 0.00000 0.02165 0.00000 107 2S 0.00000 0.00000 0.00000 -0.01401 0.00000 108 2PX -0.24276 0.00000 0.30849 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 -0.02306 110 2PZ 0.00000 0.00000 0.00000 0.05189 0.00000 111 3S 0.00000 0.00000 0.00000 -0.29728 0.00000 112 3PX -0.20757 0.00000 0.54958 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00000 0.15666 114 3PZ 0.00000 0.00000 0.00000 -0.23601 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00014 0.00000 116 4YY 0.00000 0.00000 0.00000 -0.01144 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00875 0.00000 118 4XY 0.00000 0.02556 0.00000 0.00000 0.00000 119 4XZ -0.00920 0.00000 -0.00585 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00949 26 27 28 29 30 (A1)--V (B2)--V (A1)--V (B1)--V (A1)--V Eigenvalues -- 0.33510 0.35289 0.35785 0.37026 0.41018 1 1 C 1S -0.04183 -0.08447 -0.03294 0.00000 0.06236 2 2S 0.05219 0.08788 0.11012 0.00000 -0.09967 3 2PX 0.00000 0.00000 0.00000 -0.28702 0.00000 4 2PY 0.13929 0.13933 0.08897 0.00000 0.02157 5 2PZ -0.10362 -0.02370 -0.00870 0.00000 0.03299 6 3S 0.81464 1.53198 -0.26564 0.00000 -0.92889 7 3PX 0.00000 0.00000 0.00000 -0.58092 0.00000 8 3PY 0.59171 0.52948 0.95736 0.00000 0.13981 9 3PZ -0.18874 -0.34942 -0.29929 0.00000 0.29812 10 4XX -0.00371 -0.01147 0.00626 0.00000 0.01058 11 4YY -0.00927 0.00831 -0.00246 0.00000 -0.01477 12 4ZZ 0.00627 -0.02111 -0.01051 0.00000 0.01419 13 4XY 0.00000 0.00000 0.00000 -0.01379 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00337 0.00000 15 4YZ -0.00434 -0.00266 0.00008 0.00000 0.01091 16 2 C 1S -0.01506 0.06175 0.06822 0.00000 -0.00247 17 2S 0.03801 -0.09366 -0.14469 0.00000 0.01639 18 2PX 0.00000 0.00000 0.00000 0.24671 0.00000 19 2PY -0.03988 -0.07501 -0.08469 0.00000 0.02184 20 2PZ 0.00399 -0.00778 -0.09817 0.00000 -0.08773 21 3S 0.07037 -0.98945 -0.33481 0.00000 -0.21243 22 3PX 0.00000 0.00000 0.00000 0.50510 0.00000 23 3PY -0.17638 -0.40015 -0.93556 0.00000 0.18538 24 3PZ 0.32265 -0.21126 -0.71981 0.00000 -0.27506 25 4XX 0.00118 0.00199 0.00037 0.00000 0.00384 26 4YY 0.00150 -0.00596 0.00978 0.00000 0.00570 27 4ZZ -0.00546 0.01519 0.00862 0.00000 -0.01660 28 4XY 0.00000 0.00000 0.00000 0.01058 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00960 0.00000 30 4YZ -0.00165 -0.00692 -0.01368 0.00000 -0.00789 31 3 C 1S 0.06811 0.00000 -0.07345 0.00000 -0.02526 32 2S -0.06385 0.00000 0.16495 0.00000 0.02987 33 2PX 0.00000 0.00000 0.00000 -0.25168 0.00000 34 2PY 0.00000 0.07284 0.00000 0.00000 0.00000 35 2PZ -0.25668 0.00000 0.06348 0.00000 -0.05257 36 3S -1.52378 0.00000 0.39628 0.00000 0.61697 37 3PX 0.00000 0.00000 0.00000 -0.49743 0.00000 38 3PY 0.00000 0.47170 0.00000 0.00000 0.00000 39 3PZ -0.85721 0.00000 1.21785 0.00000 -0.21462 40 4XX 0.00867 0.00000 0.00530 0.00000 0.00052 41 4YY 0.00602 0.00000 -0.02269 0.00000 -0.00737 42 4ZZ -0.00546 0.00000 -0.00098 0.00000 0.00662 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.01511 0.00000 45 4YZ 0.00000 0.01088 0.00000 0.00000 0.00000 46 4 C 1S -0.01506 -0.06175 0.06822 0.00000 -0.00247 47 2S 0.03801 0.09366 -0.14469 0.00000 0.01639 48 2PX 0.00000 0.00000 0.00000 0.24671 0.00000 49 2PY 0.03988 -0.07501 0.08469 0.00000 -0.02184 50 2PZ 0.00399 0.00778 -0.09817 0.00000 -0.08773 51 3S 0.07037 0.98945 -0.33481 0.00000 -0.21243 52 3PX 0.00000 0.00000 0.00000 0.50510 0.00000 53 3PY 0.17638 -0.40015 0.93556 0.00000 -0.18538 54 3PZ 0.32265 0.21126 -0.71981 0.00000 -0.27506 55 4XX 0.00118 -0.00199 0.00037 0.00000 0.00384 56 4YY 0.00150 0.00596 0.00978 0.00000 0.00570 57 4ZZ -0.00546 -0.01519 0.00862 0.00000 -0.01660 58 4XY 0.00000 0.00000 0.00000 -0.01058 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00960 0.00000 60 4YZ 0.00165 -0.00692 0.01368 0.00000 0.00789 61 5 C 1S -0.04183 0.08447 -0.03294 0.00000 0.06236 62 2S 0.05219 -0.08788 0.11012 0.00000 -0.09967 63 2PX 0.00000 0.00000 0.00000 -0.28702 0.00000 64 2PY -0.13929 0.13933 -0.08897 0.00000 -0.02157 65 2PZ -0.10362 0.02370 -0.00870 0.00000 0.03299 66 3S 0.81464 -1.53198 -0.26564 0.00000 -0.92889 67 3PX 0.00000 0.00000 0.00000 -0.58092 0.00000 68 3PY -0.59171 0.52948 -0.95736 0.00000 -0.13981 69 3PZ -0.18874 0.34942 -0.29929 0.00000 0.29812 70 4XX -0.00371 0.01147 0.00626 0.00000 0.01058 71 4YY -0.00927 -0.00831 -0.00246 0.00000 -0.01477 72 4ZZ 0.00627 0.02111 -0.01051 0.00000 0.01419 73 4XY 0.00000 0.00000 0.00000 0.01379 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00337 0.00000 75 4YZ 0.00434 -0.00266 -0.00008 0.00000 -0.01091 76 6 H 1S -0.02057 0.01406 -0.03364 0.00000 -0.04498 77 2S -1.08194 -1.20393 -0.99157 0.00000 0.29761 78 3PX 0.00000 0.00000 0.00000 -0.01414 0.00000 79 3PY -0.00277 0.00356 0.00058 0.00000 0.00103 80 3PZ -0.00521 0.00624 0.00349 0.00000 0.00054 81 7 H 1S -0.00326 -0.00053 0.02260 0.00000 -0.01962 82 2S -0.03958 0.87915 1.40452 0.00000 0.04499 83 3PX 0.00000 0.00000 0.00000 0.01360 0.00000 84 3PY -0.00135 -0.00368 0.00319 0.00000 0.00378 85 3PZ 0.00131 0.00552 -0.00123 0.00000 -0.00876 86 8 H 1S 0.00342 0.00000 -0.02860 0.00000 0.02899 87 2S 1.63641 0.00000 -1.38854 0.00000 0.06850 88 3PX 0.00000 0.00000 0.00000 -0.01439 0.00000 89 3PY 0.00000 0.00751 0.00000 0.00000 0.00000 90 3PZ -0.00044 0.00000 -0.00078 0.00000 0.00164 91 9 H 1S -0.00326 0.00053 0.02260 0.00000 -0.01962 92 2S -0.03958 -0.87915 1.40452 0.00000 0.04499 93 3PX 0.00000 0.00000 0.00000 0.01360 0.00000 94 3PY 0.00135 -0.00368 -0.00319 0.00000 -0.00378 95 3PZ 0.00131 -0.00552 -0.00123 0.00000 -0.00876 96 10 H 1S -0.02057 -0.01406 -0.03364 0.00000 -0.04498 97 2S -1.08194 1.20393 -0.99157 0.00000 0.29761 98 3PX 0.00000 0.00000 0.00000 -0.01414 0.00000 99 3PY 0.00277 0.00356 -0.00058 0.00000 -0.00103 100 3PZ -0.00521 -0.00624 0.00349 0.00000 0.00054 101 11 H 1S -0.01611 0.00000 0.01344 0.00000 -0.05465 102 2S -0.24922 0.00000 0.23459 0.00000 -2.08380 103 3PX 0.00000 0.00000 0.00000 0.01537 0.00000 104 3PY 0.00000 -0.00669 0.00000 0.00000 0.00000 105 3PZ 0.00185 0.00000 -0.00155 0.00000 0.00939 106 12 B 1S 0.01046 0.00000 0.01787 0.00000 -0.13676 107 2S -0.00602 0.00000 0.00426 0.00000 0.01727 108 2PX 0.00000 0.00000 0.00000 0.23018 0.00000 109 2PY 0.00000 -0.06561 0.00000 0.00000 0.00000 110 2PZ -0.14673 0.00000 -0.05388 0.00000 -0.30767 111 3S 0.30510 0.00000 0.83016 0.00000 2.67396 112 3PX 0.00000 0.00000 0.00000 0.73706 0.00000 113 3PY 0.00000 -0.97765 0.00000 0.00000 0.00000 114 3PZ 0.04638 0.00000 0.76899 0.00000 -0.74640 115 4XX -0.00050 0.00000 -0.00092 0.00000 0.01461 116 4YY 0.01204 0.00000 0.01928 0.00000 0.01905 117 4ZZ -0.00325 0.00000 0.01867 0.00000 0.00743 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.01786 0.00000 120 4YZ 0.00000 0.00588 0.00000 0.00000 0.00000 31 32 33 34 35 (B2)--V (A1)--V (B2)--V (A1)--V (A1)--V Eigenvalues -- 0.45221 0.48963 0.50923 0.51674 0.61209 1 1 C 1S 0.04871 0.04472 0.01974 0.01263 0.07464 2 2S -0.02322 -0.04056 -0.02831 -0.01749 -0.09079 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.20910 0.07861 0.05476 -0.02302 -0.01908 5 2PZ 0.03701 0.03467 -0.17206 -0.22111 -0.12874 6 3S -1.31825 -1.28436 -0.17217 -0.46520 -3.14029 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 1.07982 1.54788 0.35416 -0.60915 1.55472 9 3PZ 0.31775 0.56802 -1.06748 -0.84738 -1.63787 10 4XX 0.00983 0.02311 -0.00266 -0.00899 0.03267 11 4YY -0.01298 0.02463 0.00708 0.00281 -0.02958 12 4ZZ 0.02048 -0.03227 -0.00326 0.00361 -0.01149 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00124 -0.00106 -0.02831 0.01295 -0.02662 16 2 C 1S -0.00111 0.03914 -0.08086 0.01719 -0.07031 17 2S 0.00898 -0.13336 0.08943 0.00788 -0.14824 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.04941 0.05764 -0.22373 0.14135 0.03950 20 2PZ -0.11603 0.15640 0.01870 -0.11072 -0.09423 21 3S -0.24271 -0.54353 2.42221 -0.51795 3.36883 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.54368 0.25823 -1.08282 1.67037 -1.53382 24 3PZ -0.36117 0.29798 -0.19223 -1.15243 -1.39463 25 4XX 0.00296 0.00527 -0.00114 0.00119 0.00389 26 4YY -0.00175 0.00126 0.01717 0.03336 -0.00788 27 4ZZ -0.00862 -0.01456 -0.01475 -0.02965 -0.02022 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.02075 -0.00055 0.01474 0.00081 0.02185 31 3 C 1S 0.00000 -0.01694 0.00000 -0.09868 0.07095 32 2S 0.00000 -0.01940 0.00000 0.08175 -0.14938 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.07490 0.00000 -0.17404 0.00000 0.00000 35 2PZ 0.00000 -0.09736 0.00000 -0.18170 0.15112 36 3S 0.00000 0.25651 0.00000 3.42438 -2.27629 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.05789 0.00000 -2.12820 0.00000 0.00000 39 3PZ 0.00000 -0.57976 0.00000 -1.51798 2.21445 40 4XX 0.00000 0.00660 0.00000 -0.00600 0.01272 41 4YY 0.00000 -0.00087 0.00000 -0.01696 -0.05371 42 4ZZ 0.00000 -0.01983 0.00000 0.02941 0.01959 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00114 0.00000 -0.04575 0.00000 0.00000 46 4 C 1S 0.00111 0.03914 0.08086 0.01719 -0.07031 47 2S -0.00898 -0.13336 -0.08943 0.00788 -0.14824 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.04941 -0.05764 -0.22373 -0.14135 -0.03950 50 2PZ 0.11603 0.15640 -0.01870 -0.11072 -0.09423 51 3S 0.24271 -0.54353 -2.42221 -0.51795 3.36883 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.54368 -0.25823 -1.08282 -1.67037 1.53382 54 3PZ 0.36117 0.29798 0.19223 -1.15243 -1.39463 55 4XX -0.00296 0.00527 0.00114 0.00119 0.00389 56 4YY 0.00175 0.00126 -0.01717 0.03336 -0.00788 57 4ZZ 0.00862 -0.01456 0.01475 -0.02965 -0.02022 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.02075 0.00055 0.01474 -0.00081 -0.02185 61 5 C 1S -0.04871 0.04472 -0.01974 0.01263 0.07464 62 2S 0.02322 -0.04056 0.02831 -0.01749 -0.09079 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.20910 -0.07861 0.05476 0.02302 0.01908 65 2PZ -0.03701 0.03467 0.17206 -0.22111 -0.12874 66 3S 1.31825 -1.28436 0.17217 -0.46520 -3.14029 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 1.07982 -1.54788 0.35416 0.60915 -1.55472 69 3PZ -0.31775 0.56802 1.06748 -0.84738 -1.63787 70 4XX -0.00983 0.02311 0.00266 -0.00899 0.03267 71 4YY 0.01298 0.02463 -0.00708 0.00281 -0.02958 72 4ZZ -0.02048 -0.03227 0.00326 0.00361 -0.01149 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00124 0.00106 -0.02831 -0.01295 0.02662 76 6 H 1S -0.07428 0.02749 0.08467 -0.04690 -0.02553 77 2S -0.81288 -0.60252 -0.50257 0.05486 -0.70239 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY -0.00713 0.01557 0.00059 -0.00446 -0.00250 80 3PZ -0.00813 0.01271 -0.01188 0.00622 -0.02332 81 7 H 1S -0.04551 -0.02407 0.09347 0.05742 0.02566 82 2S 0.66034 -0.32039 0.43210 -0.41294 0.56124 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00027 0.00336 0.00825 0.01614 -0.00293 85 3PZ -0.00771 -0.00626 -0.00254 -0.01696 -0.00331 86 8 H 1S 0.00000 -0.03355 0.00000 0.11767 0.13975 87 2S 0.00000 0.47883 0.00000 0.53616 -1.03074 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00242 0.00000 -0.03162 0.00000 0.00000 90 3PZ 0.00000 -0.00295 0.00000 0.00705 0.01136 91 9 H 1S 0.04551 -0.02407 -0.09347 0.05742 0.02566 92 2S -0.66034 -0.32039 -0.43210 -0.41294 0.56124 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00027 -0.00336 0.00825 -0.01614 0.00293 95 3PZ 0.00771 -0.00626 0.00254 -0.01696 -0.00331 96 10 H 1S 0.07428 0.02749 -0.08467 -0.04690 -0.02553 97 2S 0.81288 -0.60252 0.50257 0.05486 -0.70239 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY -0.00713 -0.01557 0.00059 0.00446 0.00250 100 3PZ 0.00813 0.01271 0.01188 0.00622 -0.02332 101 11 H 1S 0.00000 0.03809 0.00000 -0.04839 -0.16789 102 2S 0.00000 1.45175 0.00000 0.70656 1.47130 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.02083 0.00000 -0.00157 0.00000 0.00000 105 3PZ 0.00000 -0.00344 0.00000 0.00092 -0.00036 106 12 B 1S 0.00000 -0.06445 0.00000 0.01963 0.00889 107 2S 0.00000 -0.16655 0.00000 0.14596 -0.85685 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.01845 0.00000 -0.12236 0.00000 0.00000 110 2PZ 0.00000 0.21152 0.00000 0.14455 0.03560 111 3S 0.00000 3.11885 0.00000 -1.89216 2.44872 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 2.36641 0.00000 -0.78383 0.00000 0.00000 114 3PZ 0.00000 2.97282 0.00000 0.01470 2.86471 115 4XX 0.00000 0.00985 0.00000 -0.00605 -0.01813 116 4YY 0.00000 0.01331 0.00000 0.01935 -0.00978 117 4ZZ 0.00000 0.02397 0.00000 -0.02573 -0.04220 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ -0.01317 0.00000 -0.00047 0.00000 0.00000 36 37 38 39 40 (B2)--V (B1)--V (A1)--V (B2)--V (B1)--V Eigenvalues -- 0.61784 0.67923 0.69086 0.73807 0.76096 1 1 C 1S -0.04093 0.00000 0.02137 0.05131 0.00000 2 2S 0.05657 0.00000 0.05807 0.04028 0.00000 3 2PX 0.00000 0.17216 0.00000 0.00000 0.14943 4 2PY 0.00701 0.00000 -0.04810 0.10420 0.00000 5 2PZ 0.21498 0.00000 -0.16688 -0.01821 0.00000 6 3S 1.28834 0.00000 -1.10155 -0.65241 0.00000 7 3PX 0.00000 0.01056 0.00000 0.00000 -0.14502 8 3PY 0.18452 0.00000 0.29212 -0.50662 0.00000 9 3PZ 1.40684 0.00000 -0.67981 -1.74187 0.00000 10 4XX 0.01238 0.00000 -0.00206 -0.03355 0.00000 11 4YY -0.01817 0.00000 0.01036 0.01425 0.00000 12 4ZZ 0.00791 0.00000 -0.00218 0.08156 0.00000 13 4XY 0.00000 -0.03159 0.00000 0.00000 0.02040 14 4XZ 0.00000 -0.00632 0.00000 0.00000 0.02042 15 4YZ -0.04118 0.00000 -0.03948 -0.00980 0.00000 16 2 C 1S 0.00990 0.00000 -0.02701 -0.03757 0.00000 17 2S -0.03360 0.00000 -0.06571 0.15176 0.00000 18 2PX 0.00000 0.22216 0.00000 0.00000 0.49757 19 2PY 0.05449 0.00000 -0.00951 0.19631 0.00000 20 2PZ 0.01394 0.00000 0.00469 -0.50419 0.00000 21 3S -0.06313 0.00000 1.12434 0.29562 0.00000 22 3PX 0.00000 -0.15678 0.00000 0.00000 -0.42015 23 3PY -1.10710 0.00000 -0.22896 0.30320 0.00000 24 3PZ 2.40423 0.00000 -0.54395 -1.12626 0.00000 25 4XX 0.00098 0.00000 0.00466 0.01497 0.00000 26 4YY -0.01983 0.00000 -0.00318 -0.01815 0.00000 27 4ZZ 0.01823 0.00000 -0.01962 0.00013 0.00000 28 4XY 0.00000 0.00029 0.00000 0.00000 -0.03111 29 4XZ 0.00000 0.00309 0.00000 0.00000 -0.00130 30 4YZ 0.03689 0.00000 0.03777 0.01575 0.00000 31 3 C 1S 0.00000 0.00000 0.03453 0.00000 0.00000 32 2S 0.00000 0.00000 -0.17706 0.00000 0.00000 33 2PX 0.00000 0.14971 0.00000 0.00000 0.64803 34 2PY -0.39687 0.00000 0.00000 -0.26868 0.00000 35 2PZ 0.00000 0.00000 0.15248 0.00000 0.00000 36 3S 0.00000 0.00000 -0.29019 0.00000 0.00000 37 3PX 0.00000 -0.06795 0.00000 0.00000 -0.54091 38 3PY -1.94311 0.00000 0.00000 1.91457 0.00000 39 3PZ 0.00000 0.00000 0.52129 0.00000 0.00000 40 4XX 0.00000 0.00000 -0.01134 0.00000 0.00000 41 4YY 0.00000 0.00000 -0.02603 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.02786 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00231 0.00000 0.00000 -0.03868 45 4YZ 0.02950 0.00000 0.00000 0.02966 0.00000 46 4 C 1S -0.00990 0.00000 -0.02701 0.03757 0.00000 47 2S 0.03360 0.00000 -0.06571 -0.15176 0.00000 48 2PX 0.00000 0.22216 0.00000 0.00000 0.49757 49 2PY 0.05449 0.00000 0.00951 0.19631 0.00000 50 2PZ -0.01394 0.00000 0.00469 0.50419 0.00000 51 3S 0.06313 0.00000 1.12434 -0.29562 0.00000 52 3PX 0.00000 -0.15678 0.00000 0.00000 -0.42015 53 3PY -1.10710 0.00000 0.22896 0.30320 0.00000 54 3PZ -2.40423 0.00000 -0.54395 1.12626 0.00000 55 4XX -0.00098 0.00000 0.00466 -0.01497 0.00000 56 4YY 0.01983 0.00000 -0.00318 0.01815 0.00000 57 4ZZ -0.01823 0.00000 -0.01962 -0.00013 0.00000 58 4XY 0.00000 -0.00029 0.00000 0.00000 0.03111 59 4XZ 0.00000 0.00309 0.00000 0.00000 -0.00130 60 4YZ 0.03689 0.00000 -0.03777 0.01575 0.00000 61 5 C 1S 0.04093 0.00000 0.02137 -0.05131 0.00000 62 2S -0.05657 0.00000 0.05807 -0.04028 0.00000 63 2PX 0.00000 0.17216 0.00000 0.00000 0.14943 64 2PY 0.00701 0.00000 0.04810 0.10420 0.00000 65 2PZ -0.21498 0.00000 -0.16688 0.01821 0.00000 66 3S -1.28834 0.00000 -1.10155 0.65241 0.00000 67 3PX 0.00000 0.01056 0.00000 0.00000 -0.14502 68 3PY 0.18452 0.00000 -0.29212 -0.50662 0.00000 69 3PZ -1.40684 0.00000 -0.67981 1.74187 0.00000 70 4XX -0.01238 0.00000 -0.00206 0.03355 0.00000 71 4YY 0.01817 0.00000 0.01036 -0.01425 0.00000 72 4ZZ -0.00791 0.00000 -0.00218 -0.08156 0.00000 73 4XY 0.00000 0.03159 0.00000 0.00000 -0.02040 74 4XZ 0.00000 -0.00632 0.00000 0.00000 0.02042 75 4YZ -0.04118 0.00000 0.03948 -0.00980 0.00000 76 6 H 1S 0.04573 0.00000 0.17385 0.13099 0.00000 77 2S -0.00827 0.00000 -0.14841 0.05847 0.00000 78 3PX 0.00000 -0.00545 0.00000 0.00000 0.00486 79 3PY -0.00658 0.00000 0.01216 -0.00210 0.00000 80 3PZ -0.02391 0.00000 -0.00028 -0.02680 0.00000 81 7 H 1S 0.08788 0.00000 0.06796 -0.05514 0.00000 82 2S -0.26188 0.00000 0.00729 0.16662 0.00000 83 3PX 0.00000 0.00573 0.00000 0.00000 -0.00309 84 3PY -0.00952 0.00000 0.00184 -0.01091 0.00000 85 3PZ 0.02332 0.00000 0.00237 0.00913 0.00000 86 8 H 1S 0.00000 0.00000 0.15194 0.00000 0.00000 87 2S 0.00000 0.00000 -0.39166 0.00000 0.00000 88 3PX 0.00000 0.00205 0.00000 0.00000 -0.00243 89 3PY 0.01507 0.00000 0.00000 0.03028 0.00000 90 3PZ 0.00000 0.00000 0.00686 0.00000 0.00000 91 9 H 1S -0.08788 0.00000 0.06796 0.05514 0.00000 92 2S 0.26188 0.00000 0.00729 -0.16662 0.00000 93 3PX 0.00000 0.00573 0.00000 0.00000 -0.00309 94 3PY -0.00952 0.00000 -0.00184 -0.01091 0.00000 95 3PZ -0.02332 0.00000 0.00237 -0.00913 0.00000 96 10 H 1S -0.04573 0.00000 0.17385 -0.13099 0.00000 97 2S 0.00827 0.00000 -0.14841 -0.05847 0.00000 98 3PX 0.00000 -0.00545 0.00000 0.00000 0.00486 99 3PY -0.00658 0.00000 -0.01216 -0.00210 0.00000 100 3PZ 0.02391 0.00000 -0.00028 0.02680 0.00000 101 11 H 1S 0.00000 0.00000 0.37836 0.00000 0.00000 102 2S 0.00000 0.00000 1.08110 0.00000 0.00000 103 3PX 0.00000 0.00742 0.00000 0.00000 0.00636 104 3PY -0.00424 0.00000 0.00000 0.00389 0.00000 105 3PZ 0.00000 0.00000 0.02435 0.00000 0.00000 106 12 B 1S 0.00000 0.00000 0.02951 0.00000 0.00000 107 2S 0.00000 0.00000 0.74505 0.00000 0.00000 108 2PX 0.00000 1.07703 0.00000 0.00000 -0.44890 109 2PY -0.50168 0.00000 0.00000 0.07049 0.00000 110 2PZ 0.00000 0.00000 -0.66322 0.00000 0.00000 111 3S 0.00000 0.00000 -1.35282 0.00000 0.00000 112 3PX 0.00000 -1.06605 0.00000 0.00000 0.61983 113 3PY 1.52188 0.00000 0.00000 -1.58160 0.00000 114 3PZ 0.00000 0.00000 2.13702 0.00000 0.00000 115 4XX 0.00000 0.00000 -0.02882 0.00000 0.00000 116 4YY 0.00000 0.00000 0.05389 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.12957 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.02642 0.00000 0.00000 -0.03835 120 4YZ 0.01933 0.00000 0.00000 -0.07577 0.00000 41 42 43 44 45 (A1)--V (A2)--V (A1)--V (B2)--V (B2)--V Eigenvalues -- 0.78831 0.80227 0.80420 0.81754 0.82592 1 1 C 1S -0.00649 0.00000 -0.00048 -0.00372 0.03749 2 2S -0.01909 0.00000 -0.00665 -0.30947 -0.09223 3 2PX 0.00000 -0.45076 0.00000 0.00000 0.00000 4 2PY -0.29935 0.00000 -0.07094 -0.07654 0.15581 5 2PZ -0.23027 0.00000 0.01281 -0.39384 0.14969 6 3S -0.57544 0.00000 0.37175 0.22613 0.70085 7 3PX 0.00000 0.37659 0.00000 0.00000 0.00000 8 3PY 0.70061 0.00000 -0.04182 0.17013 0.54094 9 3PZ -0.08488 0.00000 -0.02861 0.42474 1.28793 10 4XX 0.03005 0.00000 0.00088 0.01427 -0.04279 11 4YY -0.06660 0.00000 -0.01718 -0.06096 0.07099 12 4ZZ -0.00039 0.00000 0.03342 -0.02349 0.03319 13 4XY 0.00000 0.02116 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.03517 0.00000 0.00000 0.00000 15 4YZ 0.02179 0.00000 0.00557 -0.00436 0.04968 16 2 C 1S -0.04706 0.00000 0.02652 -0.06299 -0.01732 17 2S -0.06957 0.00000 -0.43437 -0.25488 0.06287 18 2PX 0.00000 -0.60075 0.00000 0.00000 0.00000 19 2PY -0.28264 0.00000 0.39572 -0.09982 -0.16229 20 2PZ 0.07396 0.00000 -0.35606 0.03915 0.04024 21 3S 0.70637 0.00000 0.11177 0.04624 -0.07580 22 3PX 0.00000 0.64259 0.00000 0.00000 0.00000 23 3PY 0.09687 0.00000 0.01434 0.12848 -0.70901 24 3PZ -0.34777 0.00000 0.66075 -0.17047 1.56948 25 4XX 0.04655 0.00000 -0.00075 0.06566 0.01494 26 4YY -0.08906 0.00000 -0.01996 -0.10412 -0.01892 27 4ZZ -0.03242 0.00000 -0.04251 -0.11708 -0.01346 28 4XY 0.00000 0.02627 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.03429 0.00000 0.00000 0.00000 30 4YZ -0.04390 0.00000 -0.02029 0.01461 0.00835 31 3 C 1S 0.04188 0.00000 -0.09998 0.00000 0.00000 32 2S -0.23256 0.00000 -0.35307 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 -0.62957 -0.35814 35 2PZ 0.04444 0.00000 -0.13651 0.00000 0.00000 36 3S 0.01873 0.00000 0.77235 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.88910 -1.44642 39 3PZ 0.52727 0.00000 -0.33400 0.00000 0.00000 40 4XX -0.01032 0.00000 0.08965 0.00000 0.00000 41 4YY 0.07112 0.00000 -0.14370 0.00000 0.00000 42 4ZZ -0.06718 0.00000 -0.14867 0.00000 0.00000 43 4XY 0.00000 -0.03565 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.04239 -0.03373 46 4 C 1S -0.04706 0.00000 0.02652 0.06299 0.01732 47 2S -0.06957 0.00000 -0.43437 0.25488 -0.06287 48 2PX 0.00000 0.60075 0.00000 0.00000 0.00000 49 2PY 0.28264 0.00000 -0.39572 -0.09982 -0.16229 50 2PZ 0.07396 0.00000 -0.35606 -0.03915 -0.04024 51 3S 0.70637 0.00000 0.11177 -0.04624 0.07580 52 3PX 0.00000 -0.64259 0.00000 0.00000 0.00000 53 3PY -0.09687 0.00000 -0.01434 0.12848 -0.70901 54 3PZ -0.34777 0.00000 0.66075 0.17047 -1.56948 55 4XX 0.04655 0.00000 -0.00075 -0.06566 -0.01494 56 4YY -0.08906 0.00000 -0.01996 0.10412 0.01892 57 4ZZ -0.03242 0.00000 -0.04251 0.11708 0.01346 58 4XY 0.00000 0.02627 0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.03429 0.00000 0.00000 0.00000 60 4YZ 0.04390 0.00000 0.02029 0.01461 0.00835 61 5 C 1S -0.00649 0.00000 -0.00048 0.00372 -0.03749 62 2S -0.01909 0.00000 -0.00665 0.30947 0.09223 63 2PX 0.00000 0.45076 0.00000 0.00000 0.00000 64 2PY 0.29935 0.00000 0.07094 -0.07654 0.15581 65 2PZ -0.23027 0.00000 0.01281 0.39384 -0.14969 66 3S -0.57544 0.00000 0.37175 -0.22613 -0.70085 67 3PX 0.00000 -0.37659 0.00000 0.00000 0.00000 68 3PY -0.70061 0.00000 0.04182 0.17013 0.54094 69 3PZ -0.08488 0.00000 -0.02861 -0.42474 -1.28793 70 4XX 0.03005 0.00000 0.00088 -0.01427 0.04279 71 4YY -0.06660 0.00000 -0.01718 0.06096 -0.07099 72 4ZZ -0.00039 0.00000 0.03342 0.02349 -0.03319 73 4XY 0.00000 0.02116 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.03517 0.00000 0.00000 0.00000 75 4YZ -0.02179 0.00000 -0.00557 -0.00436 0.04968 76 6 H 1S -0.27470 0.00000 -0.03964 -0.10590 0.15871 77 2S -0.09124 0.00000 0.10052 -0.08648 -0.10189 78 3PX 0.00000 0.00521 0.00000 0.00000 0.00000 79 3PY 0.00271 0.00000 0.00016 -0.01078 0.02875 80 3PZ 0.01128 0.00000 -0.01295 0.00567 0.02960 81 7 H 1S -0.42645 0.00000 -0.07804 -0.33431 -0.08096 82 2S 0.22509 0.00000 -0.28585 0.03294 -0.05237 83 3PX 0.00000 0.00817 0.00000 0.00000 0.00000 84 3PY -0.00998 0.00000 -0.00574 -0.02350 -0.01089 85 3PZ -0.01437 0.00000 0.00032 -0.01161 0.02065 86 8 H 1S -0.17650 0.00000 -0.52182 0.00000 0.00000 87 2S -0.14015 0.00000 0.27319 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00108 -0.01605 90 3PZ -0.00228 0.00000 -0.03710 0.00000 0.00000 91 9 H 1S -0.42645 0.00000 -0.07804 0.33431 0.08096 92 2S 0.22509 0.00000 -0.28585 -0.03294 0.05237 93 3PX 0.00000 -0.00817 0.00000 0.00000 0.00000 94 3PY 0.00998 0.00000 0.00574 -0.02350 -0.01089 95 3PZ -0.01437 0.00000 0.00032 0.01161 -0.02065 96 10 H 1S -0.27470 0.00000 -0.03964 0.10590 -0.15871 97 2S -0.09124 0.00000 0.10052 0.08648 0.10189 98 3PX 0.00000 -0.00521 0.00000 0.00000 0.00000 99 3PY -0.00271 0.00000 -0.00016 -0.01078 0.02875 100 3PZ 0.01128 0.00000 -0.01295 -0.00567 -0.02960 101 11 H 1S -0.00333 0.00000 0.02212 0.00000 0.00000 102 2S 0.59071 0.00000 0.18938 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 -0.01697 0.03196 105 3PZ 0.00183 0.00000 0.00414 0.00000 0.00000 106 12 B 1S 0.05101 0.00000 0.01727 0.00000 0.00000 107 2S 0.16285 0.00000 -0.00543 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 -0.19364 1.07576 110 2PZ -0.07205 0.00000 -0.15290 0.00000 0.00000 111 3S 0.22408 0.00000 -0.41605 0.00000 0.00000 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.30975 0.31061 114 3PZ 0.88472 0.00000 0.22482 0.00000 0.00000 115 4XX -0.04280 0.00000 -0.02250 0.00000 0.00000 116 4YY 0.14350 0.00000 0.01470 0.00000 0.00000 117 4ZZ -0.02977 0.00000 0.00918 0.00000 0.00000 118 4XY 0.00000 -0.03582 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.04025 -0.09579 46 47 48 49 50 (A1)--V (B1)--V (A2)--V (B1)--V (A1)--V Eigenvalues -- 0.83739 0.85613 0.86863 0.93700 0.98932 1 1 C 1S 0.08606 0.00000 0.00000 0.00000 0.02510 2 2S -0.07293 0.00000 0.00000 0.00000 0.06080 3 2PX 0.00000 0.46998 -0.62568 -0.57671 0.00000 4 2PY 0.24875 0.00000 0.00000 0.00000 -0.21546 5 2PZ -0.08357 0.00000 0.00000 0.00000 0.37175 6 3S -0.95905 0.00000 0.00000 0.00000 -2.36080 7 3PX 0.00000 -0.54935 0.93408 1.16653 0.00000 8 3PY 0.36767 0.00000 0.00000 0.00000 1.75165 9 3PZ -0.39113 0.00000 0.00000 0.00000 -1.86462 10 4XX -0.06477 0.00000 0.00000 0.00000 0.02524 11 4YY 0.07856 0.00000 0.00000 0.00000 -0.04037 12 4ZZ 0.04631 0.00000 0.00000 0.00000 -0.01129 13 4XY 0.00000 -0.00919 0.01400 0.00622 0.00000 14 4XZ 0.00000 0.01882 0.00057 0.00332 0.00000 15 4YZ 0.02343 0.00000 0.00000 0.00000 0.04520 16 2 C 1S -0.06304 0.00000 0.00000 0.00000 0.01208 17 2S 0.19962 0.00000 0.00000 0.00000 0.25563 18 2PX 0.00000 0.28168 0.47232 0.45514 0.00000 19 2PY -0.01702 0.00000 0.00000 0.00000 0.20933 20 2PZ -0.26731 0.00000 0.00000 0.00000 0.04129 21 3S 1.05380 0.00000 0.00000 0.00000 2.09890 22 3PX 0.00000 -0.49950 -0.80020 -1.12249 0.00000 23 3PY -0.76431 0.00000 0.00000 0.00000 -1.58283 24 3PZ -0.34790 0.00000 0.00000 0.00000 -1.21679 25 4XX 0.03169 0.00000 0.00000 0.00000 -0.03080 26 4YY -0.01190 0.00000 0.00000 0.00000 0.05216 27 4ZZ -0.02696 0.00000 0.00000 0.00000 0.07907 28 4XY 0.00000 0.01915 -0.01445 -0.00568 0.00000 29 4XZ 0.00000 -0.03004 0.01367 0.00664 0.00000 30 4YZ -0.04819 0.00000 0.00000 0.00000 -0.06443 31 3 C 1S 0.02921 0.00000 0.00000 0.00000 0.01739 32 2S -0.14240 0.00000 0.00000 0.00000 0.43440 33 2PX 0.00000 -0.75282 0.00000 -0.39965 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.01592 0.00000 0.00000 0.00000 -0.70019 36 3S -0.93448 0.00000 0.00000 0.00000 -2.07266 37 3PX 0.00000 1.16993 0.00000 1.05736 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ 1.06481 0.00000 0.00000 0.00000 3.05888 40 4XX -0.00051 0.00000 0.00000 0.00000 0.00541 41 4YY -0.01993 0.00000 0.00000 0.00000 0.00971 42 4ZZ -0.02193 0.00000 0.00000 0.00000 0.02683 43 4XY 0.00000 0.00000 0.02363 0.00000 0.00000 44 4XZ 0.00000 0.02690 0.00000 -0.01026 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.06304 0.00000 0.00000 0.00000 0.01208 47 2S 0.19962 0.00000 0.00000 0.00000 0.25563 48 2PX 0.00000 0.28168 -0.47232 0.45514 0.00000 49 2PY 0.01702 0.00000 0.00000 0.00000 -0.20933 50 2PZ -0.26731 0.00000 0.00000 0.00000 0.04129 51 3S 1.05380 0.00000 0.00000 0.00000 2.09890 52 3PX 0.00000 -0.49950 0.80020 -1.12249 0.00000 53 3PY 0.76431 0.00000 0.00000 0.00000 1.58283 54 3PZ -0.34790 0.00000 0.00000 0.00000 -1.21679 55 4XX 0.03169 0.00000 0.00000 0.00000 -0.03080 56 4YY -0.01190 0.00000 0.00000 0.00000 0.05216 57 4ZZ -0.02696 0.00000 0.00000 0.00000 0.07907 58 4XY 0.00000 -0.01915 -0.01445 0.00568 0.00000 59 4XZ 0.00000 -0.03004 -0.01367 0.00664 0.00000 60 4YZ 0.04819 0.00000 0.00000 0.00000 0.06443 61 5 C 1S 0.08606 0.00000 0.00000 0.00000 0.02510 62 2S -0.07293 0.00000 0.00000 0.00000 0.06080 63 2PX 0.00000 0.46998 0.62568 -0.57671 0.00000 64 2PY -0.24875 0.00000 0.00000 0.00000 0.21546 65 2PZ -0.08357 0.00000 0.00000 0.00000 0.37175 66 3S -0.95905 0.00000 0.00000 0.00000 -2.36080 67 3PX 0.00000 -0.54935 -0.93408 1.16653 0.00000 68 3PY -0.36767 0.00000 0.00000 0.00000 -1.75165 69 3PZ -0.39113 0.00000 0.00000 0.00000 -1.86462 70 4XX -0.06477 0.00000 0.00000 0.00000 0.02524 71 4YY 0.07856 0.00000 0.00000 0.00000 -0.04037 72 4ZZ 0.04631 0.00000 0.00000 0.00000 -0.01129 73 4XY 0.00000 0.00919 0.01400 -0.00622 0.00000 74 4XZ 0.00000 0.01882 -0.00057 0.00332 0.00000 75 4YZ -0.02343 0.00000 0.00000 0.00000 -0.04520 76 6 H 1S 0.24888 0.00000 0.00000 0.00000 -0.09247 77 2S -0.31488 0.00000 0.00000 0.00000 -0.74588 78 3PX 0.00000 -0.00432 0.00550 0.01369 0.00000 79 3PY 0.01208 0.00000 0.00000 0.00000 0.02571 80 3PZ 0.00001 0.00000 0.00000 0.00000 -0.02289 81 7 H 1S -0.23199 0.00000 0.00000 0.00000 -0.07195 82 2S 0.56933 0.00000 0.00000 0.00000 0.92736 83 3PX 0.00000 -0.00296 -0.00768 -0.01735 0.00000 84 3PY -0.01269 0.00000 0.00000 0.00000 -0.02196 85 3PZ -0.00765 0.00000 0.00000 0.00000 -0.00620 86 8 H 1S -0.05437 0.00000 0.00000 0.00000 0.08139 87 2S -0.51022 0.00000 0.00000 0.00000 -1.41904 88 3PX 0.00000 0.01332 0.00000 0.01489 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00227 0.00000 0.00000 0.00000 0.06419 91 9 H 1S -0.23199 0.00000 0.00000 0.00000 -0.07195 92 2S 0.56933 0.00000 0.00000 0.00000 0.92736 93 3PX 0.00000 -0.00296 0.00768 -0.01735 0.00000 94 3PY 0.01269 0.00000 0.00000 0.00000 0.02196 95 3PZ -0.00765 0.00000 0.00000 0.00000 -0.00620 96 10 H 1S 0.24888 0.00000 0.00000 0.00000 -0.09247 97 2S -0.31488 0.00000 0.00000 0.00000 -0.74588 98 3PX 0.00000 -0.00432 -0.00550 0.01369 0.00000 99 3PY -0.01208 0.00000 0.00000 0.00000 -0.02571 100 3PZ 0.00001 0.00000 0.00000 0.00000 -0.02289 101 11 H 1S -0.12181 0.00000 0.00000 0.00000 -0.05283 102 2S 0.44655 0.00000 0.00000 0.00000 2.67654 103 3PX 0.00000 0.00891 0.00000 -0.02111 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ -0.01095 0.00000 0.00000 0.00000 0.02234 106 12 B 1S -0.07022 0.00000 0.00000 0.00000 -0.00895 107 2S 0.96316 0.00000 0.00000 0.00000 0.35292 108 2PX 0.00000 -0.22976 0.00000 0.10005 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.60171 0.00000 0.00000 0.00000 -0.23440 111 3S -0.35750 0.00000 0.00000 0.00000 0.13943 112 3PX 0.00000 0.56883 0.00000 -0.75719 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PZ 0.21031 0.00000 0.00000 0.00000 4.17606 115 4XX 0.07924 0.00000 0.00000 0.00000 0.04303 116 4YY 0.00096 0.00000 0.00000 0.00000 0.03632 117 4ZZ 0.01093 0.00000 0.00000 0.00000 -0.04516 118 4XY 0.00000 0.00000 -0.03679 0.00000 0.00000 119 4XZ 0.00000 0.00958 0.00000 -0.01818 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 (B2)--V (A1)--V (B2)--V (A1)--V (A1)--V Eigenvalues -- 1.00624 1.01166 1.03236 1.03480 1.05600 1 1 C 1S -0.00927 0.03173 0.04033 0.01545 0.01124 2 2S -0.05383 -0.07635 -0.31121 -0.07333 0.10518 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.20945 -0.18919 -0.57615 -0.35741 -0.38180 5 2PZ -0.15306 0.19465 0.05692 -0.00009 -0.41692 6 3S 0.63232 -0.14621 0.29400 -0.06262 0.49042 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -1.12138 0.69892 1.68356 1.14299 1.09516 9 3PZ 0.71710 -0.60109 -0.04206 -0.07788 1.93794 10 4XX -0.00261 -0.01507 -0.05940 -0.02732 -0.01287 11 4YY -0.02448 -0.01501 0.11433 0.06040 -0.01641 12 4ZZ 0.03053 0.04150 -0.03397 -0.01832 0.07737 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.02136 -0.03856 -0.10542 -0.04597 -0.02343 16 2 C 1S 0.03233 0.01761 0.00433 -0.01279 0.00487 17 2S -0.27926 0.15578 -0.18771 0.33106 0.26714 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.55107 -0.34243 -0.03088 0.36401 0.00304 20 2PZ -0.36084 -0.32773 -0.13373 0.19461 -0.40999 21 3S -0.07028 -0.49617 0.30654 -0.50067 -1.15038 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 1.95395 1.40403 -0.19093 -1.18250 -0.67630 24 3PZ 1.17598 0.82121 0.04906 -0.58635 1.62115 25 4XX -0.04022 -0.01449 -0.02146 0.02812 -0.00994 26 4YY 0.08163 -0.00553 0.03903 -0.02778 0.09540 27 4ZZ -0.04902 0.05444 -0.02167 0.02110 -0.05236 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.09410 0.03090 0.06892 -0.04599 0.04079 31 3 C 1S 0.00000 -0.02322 0.00000 -0.02035 0.00942 32 2S 0.00000 0.49267 0.00000 0.46146 0.19382 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00039 0.00000 0.06370 0.00000 0.00000 35 2PZ 0.00000 0.55461 0.00000 0.35580 -0.34851 36 3S 0.00000 0.08455 0.00000 -1.54575 -1.40356 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.32088 0.00000 0.05577 0.00000 0.00000 39 3PZ 0.00000 -2.44684 0.00000 -0.42161 0.69240 40 4XX 0.00000 0.02789 0.00000 0.05026 -0.02477 41 4YY 0.00000 0.09740 0.00000 0.07371 -0.06676 42 4ZZ 0.00000 -0.06869 0.00000 -0.11327 0.12794 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.06166 0.00000 0.01974 0.00000 0.00000 46 4 C 1S -0.03233 0.01761 -0.00433 -0.01279 0.00487 47 2S 0.27926 0.15578 0.18771 0.33106 0.26714 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.55107 0.34243 -0.03088 -0.36401 -0.00304 50 2PZ 0.36084 -0.32773 0.13373 0.19461 -0.40999 51 3S 0.07028 -0.49617 -0.30654 -0.50067 -1.15038 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 1.95395 -1.40403 -0.19093 1.18250 0.67630 54 3PZ -1.17598 0.82121 -0.04906 -0.58635 1.62115 55 4XX 0.04022 -0.01449 0.02146 0.02812 -0.00994 56 4YY -0.08163 -0.00553 -0.03903 -0.02778 0.09540 57 4ZZ 0.04902 0.05444 0.02167 0.02110 -0.05236 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.09410 -0.03090 0.06892 0.04599 -0.04079 61 5 C 1S 0.00927 0.03173 -0.04033 0.01545 0.01124 62 2S 0.05383 -0.07635 0.31121 -0.07333 0.10518 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.20945 0.18919 -0.57615 0.35741 0.38180 65 2PZ 0.15306 0.19465 -0.05692 -0.00009 -0.41692 66 3S -0.63232 -0.14621 -0.29400 -0.06262 0.49042 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY -1.12138 -0.69892 1.68356 -1.14299 -1.09516 69 3PZ -0.71710 -0.60109 0.04206 -0.07788 1.93794 70 4XX 0.00261 -0.01507 0.05940 -0.02732 -0.01287 71 4YY 0.02448 -0.01501 -0.11433 0.06040 -0.01641 72 4ZZ -0.03053 0.04150 0.03397 -0.01832 0.07737 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ -0.02136 0.03856 -0.10542 0.04597 0.02343 76 6 H 1S -0.08371 0.11447 0.52670 0.25824 0.16457 77 2S 0.68154 -0.57981 -1.65021 -0.93062 -0.22212 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY -0.02332 0.03458 0.08950 0.03875 0.02751 80 3PZ 0.02108 -0.01958 -0.03292 -0.03685 -0.00876 81 7 H 1S 0.42623 0.18725 0.15169 -0.21348 0.19011 82 2S -1.86374 -0.98591 -0.23662 1.13344 -0.28914 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.08324 0.05146 0.03151 -0.03782 0.01502 85 3PZ 0.04864 0.01996 -0.00753 -0.05218 0.00978 86 8 H 1S 0.00000 -0.38165 0.00000 -0.27543 0.28283 87 2S 0.00000 1.87297 0.00000 0.94449 -0.68854 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.02651 0.00000 0.02468 0.00000 0.00000 90 3PZ 0.00000 -0.08984 0.00000 -0.06654 0.03660 91 9 H 1S -0.42623 0.18725 -0.15169 -0.21348 0.19011 92 2S 1.86374 -0.98591 0.23662 1.13344 -0.28914 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.08324 -0.05146 0.03151 0.03782 -0.01502 95 3PZ -0.04864 0.01996 0.00753 -0.05218 0.00978 96 10 H 1S 0.08371 0.11447 -0.52670 0.25824 0.16457 97 2S -0.68154 -0.57981 1.65021 -0.93062 -0.22212 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY -0.02332 -0.03458 0.08950 -0.03875 -0.02751 100 3PZ -0.02108 -0.01958 0.03292 -0.03685 -0.00876 101 11 H 1S 0.00000 -0.22219 0.00000 0.35804 0.14417 102 2S 0.00000 1.95203 0.00000 -1.29048 -0.79392 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00004 0.00000 0.01682 0.00000 0.00000 105 3PZ 0.00000 0.02654 0.00000 -0.05010 -0.02701 106 12 B 1S 0.00000 -0.04036 0.00000 0.06023 0.03216 107 2S 0.00000 -0.00899 0.00000 -0.24855 -0.49639 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY -0.10210 0.00000 0.00015 0.00000 0.00000 110 2PZ 0.00000 -0.25076 0.00000 0.30079 0.13002 111 3S 0.00000 0.04269 0.00000 1.79518 3.59146 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 0.10670 0.00000 0.82976 0.00000 0.00000 114 3PZ 0.00000 2.66340 0.00000 -0.70829 -0.01644 115 4XX 0.00000 0.06109 0.00000 -0.10769 -0.06163 116 4YY 0.00000 0.03667 0.00000 -0.05518 0.12596 117 4ZZ 0.00000 -0.11423 0.00000 0.22424 -0.06196 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ -0.06495 0.00000 0.11032 0.00000 0.00000 56 57 58 59 60 (A1)--V (B2)--V (B2)--V (A1)--V (A1)--V Eigenvalues -- 1.11352 1.13413 1.16335 1.18820 1.26627 1 1 C 1S 0.00044 -0.00072 -0.02689 0.01121 0.03565 2 2S -0.22471 0.26853 -0.58193 -0.10980 0.77599 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.34042 0.00008 -0.00558 0.21737 0.05274 5 2PZ 0.33905 0.35408 0.54981 0.05812 -0.03049 6 3S 0.19340 -1.87839 1.50568 -0.64231 -3.37915 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.43903 -0.56833 -0.22470 -0.23512 -0.20055 9 3PZ -1.01482 -2.34598 -2.63483 -0.90757 -0.65127 10 4XX -0.04253 -0.00048 0.02908 0.01566 0.00492 11 4YY 0.09599 0.05510 -0.07116 -0.02508 0.03036 12 4ZZ -0.06793 -0.03957 -0.07035 -0.01517 0.05800 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.05925 -0.04661 0.02730 0.00744 -0.05276 16 2 C 1S -0.00687 0.01267 -0.01420 -0.01260 0.01898 17 2S -0.52891 0.35099 -0.79407 -0.11882 0.58784 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.23940 -0.32266 -0.06690 -0.23936 -0.17622 20 2PZ 0.12276 0.47795 0.03769 -0.22315 0.12609 21 3S 1.36823 -1.48933 3.41415 1.48317 -0.95952 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.45947 2.07821 0.07002 0.47192 1.21402 24 3PZ -0.85048 -3.62188 -0.37904 -0.15717 -1.77677 25 4XX -0.01728 -0.02083 -0.00545 -0.02078 -0.00533 26 4YY -0.03500 -0.01251 -0.09247 0.01913 -0.01494 27 4ZZ -0.00988 0.09200 0.01832 0.00603 0.09017 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.06065 0.09800 -0.03789 -0.02719 0.01656 31 3 C 1S -0.01376 0.00000 0.00000 0.01004 -0.03865 32 2S -0.74338 0.00000 0.00000 0.23934 -1.02224 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 -0.70806 0.12368 0.00000 0.00000 35 2PZ -0.22897 0.00000 0.00000 -0.12947 -0.16320 36 3S 1.98355 0.00000 0.00000 -0.36420 5.10128 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 4.96121 -1.00654 0.00000 0.00000 39 3PZ 0.41934 0.00000 0.00000 0.52537 0.58158 40 4XX -0.01095 0.00000 0.00000 -0.00745 0.00852 41 4YY -0.05814 0.00000 0.00000 0.02738 0.06208 42 4ZZ -0.02684 0.00000 0.00000 0.00208 -0.19587 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 -0.10290 0.05211 0.00000 0.00000 46 4 C 1S -0.00687 -0.01267 0.01420 -0.01260 0.01898 47 2S -0.52891 -0.35099 0.79407 -0.11882 0.58784 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.23940 -0.32266 -0.06690 0.23936 0.17622 50 2PZ 0.12276 -0.47795 -0.03769 -0.22315 0.12609 51 3S 1.36823 1.48933 -3.41415 1.48317 -0.95952 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.45947 2.07821 0.07002 -0.47192 -1.21402 54 3PZ -0.85048 3.62188 0.37904 -0.15717 -1.77677 55 4XX -0.01728 0.02083 0.00545 -0.02078 -0.00533 56 4YY -0.03500 0.01251 0.09247 0.01913 -0.01494 57 4ZZ -0.00988 -0.09200 -0.01832 0.00603 0.09017 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.06065 0.09800 -0.03789 0.02719 -0.01656 61 5 C 1S 0.00044 0.00072 0.02689 0.01121 0.03565 62 2S -0.22471 -0.26853 0.58193 -0.10980 0.77599 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.34042 0.00008 -0.00558 -0.21737 -0.05274 65 2PZ 0.33905 -0.35408 -0.54981 0.05812 -0.03049 66 3S 0.19340 1.87839 -1.50568 -0.64231 -3.37915 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY -0.43903 -0.56833 -0.22470 0.23512 0.20055 69 3PZ -1.01482 2.34598 2.63483 -0.90757 -0.65127 70 4XX -0.04253 0.00048 -0.02908 0.01566 0.00492 71 4YY 0.09599 -0.05510 0.07116 -0.02508 0.03036 72 4ZZ -0.06793 0.03957 0.07035 -0.01517 0.05800 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.05925 -0.04661 0.02730 -0.00744 0.05276 76 6 H 1S 0.36583 0.04277 -0.18848 -0.21526 0.17953 77 2S -1.06097 -0.16102 -0.42318 0.13858 0.36252 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.05865 0.00291 0.01472 -0.04112 -0.02081 80 3PZ -0.01262 0.00370 -0.03114 -0.02745 -0.00185 81 7 H 1S 0.15203 0.12180 -0.11405 0.04129 0.07978 82 2S -0.41038 0.05909 -0.32441 -0.49159 0.16231 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.02732 -0.00892 0.01746 0.03499 0.01847 85 3PZ 0.01427 -0.00080 0.01827 0.01254 -0.03545 86 8 H 1S 0.16394 0.00000 0.00000 -0.09683 -0.49629 87 2S -0.73067 0.00000 0.00000 -0.13183 -0.72050 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00326 -0.01337 0.00000 0.00000 90 3PZ 0.04807 0.00000 0.00000 0.00260 0.03093 91 9 H 1S 0.15203 -0.12180 0.11405 0.04129 0.07978 92 2S -0.41038 -0.05909 0.32441 -0.49159 0.16231 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY -0.02732 -0.00892 0.01746 -0.03499 -0.01847 95 3PZ 0.01427 0.00080 -0.01827 0.01254 -0.03545 96 10 H 1S 0.36583 -0.04277 0.18848 -0.21526 0.17953 97 2S -1.06097 0.16102 0.42318 0.13858 0.36252 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY -0.05865 0.00291 0.01472 0.04112 0.02081 100 3PZ -0.01262 -0.00370 0.03114 -0.02745 -0.00185 101 11 H 1S 0.00733 0.00000 0.00000 0.96926 0.07636 102 2S -0.60471 0.00000 0.00000 -0.84741 0.50317 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.01103 -0.02091 0.00000 0.00000 105 3PZ -0.01736 0.00000 0.00000 -0.07372 -0.00450 106 12 B 1S 0.00927 0.00000 0.00000 -0.00999 -0.03035 107 2S 0.18811 0.00000 0.00000 -0.49742 -0.79957 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 -0.14616 0.09113 0.00000 0.00000 110 2PZ 0.28616 0.00000 0.00000 0.43030 -0.16260 111 3S -0.42031 0.00000 0.00000 0.38133 1.92211 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 0.00000 -1.21788 -2.93149 0.00000 0.00000 114 3PZ -0.84432 0.00000 0.00000 0.28113 1.64310 115 4XX -0.05392 0.00000 0.00000 -0.06194 0.02518 116 4YY -0.08200 0.00000 0.00000 -0.18309 0.01910 117 4ZZ 0.16718 0.00000 0.00000 0.25551 -0.05003 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 -0.02970 -0.14732 0.00000 0.00000 61 62 63 64 65 (B2)--V (B2)--V (A1)--V (A2)--V (B1)--V Eigenvalues -- 1.28280 1.30647 1.39442 1.39747 1.40914 1 1 C 1S -0.03996 0.00447 0.00718 0.00000 0.00000 2 2S -1.06545 0.34385 0.39008 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.02579 -0.02430 4 2PY -0.06933 -0.42513 0.06732 0.00000 0.00000 5 2PZ -0.05692 0.07548 -0.00650 0.00000 0.00000 6 3S 3.65885 0.88657 -1.23898 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.08806 -0.12919 8 3PY 0.48960 1.53561 -1.60365 0.00000 0.00000 9 3PZ 0.80317 0.10174 -0.44016 0.00000 0.00000 10 4XX 0.01053 -0.04718 0.00660 0.00000 0.00000 11 4YY -0.13631 -0.01013 0.05402 0.00000 0.00000 12 4ZZ -0.00730 0.10600 -0.00168 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 -0.19651 -0.25874 14 4XZ 0.00000 0.00000 0.00000 -0.22781 0.02720 15 4YZ 0.03052 0.03389 -0.06831 0.00000 0.00000 16 2 C 1S 0.03375 0.00455 -0.01746 0.00000 0.00000 17 2S 0.86650 0.38994 -0.56970 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.00054 0.01484 19 2PY 0.08110 -0.31258 -0.05143 0.00000 0.00000 20 2PZ -0.06078 -0.24640 -0.04449 0.00000 0.00000 21 3S -3.42284 0.54697 2.07966 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.05461 0.02918 23 3PY -0.52323 0.17148 1.28517 0.00000 0.00000 24 3PZ 0.72188 2.03114 0.02210 0.00000 0.00000 25 4XX -0.00207 -0.04362 0.00442 0.00000 0.00000 26 4YY 0.10932 0.01127 -0.04294 0.00000 0.00000 27 4ZZ -0.00507 0.08244 -0.03237 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 -0.10061 -0.10355 29 4XZ 0.00000 0.00000 0.00000 0.19352 -0.01795 30 4YZ 0.04351 -0.04479 -0.07270 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.01923 0.00000 0.00000 32 2S 0.00000 0.00000 0.84859 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.01621 34 2PY -0.08423 -0.02207 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 -0.27744 0.00000 0.00000 36 3S 0.00000 0.00000 -0.94656 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 -0.08170 38 3PY 0.62564 -1.94581 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.06671 0.00000 0.00000 40 4XX 0.00000 0.00000 -0.03699 0.00000 0.00000 41 4YY 0.00000 0.00000 0.07640 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.06473 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.19402 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.10035 45 4YZ -0.05557 -0.05091 0.00000 0.00000 0.00000 46 4 C 1S -0.03375 -0.00455 -0.01746 0.00000 0.00000 47 2S -0.86650 -0.38994 -0.56970 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00054 0.01484 49 2PY 0.08110 -0.31258 0.05143 0.00000 0.00000 50 2PZ 0.06078 0.24640 -0.04449 0.00000 0.00000 51 3S 3.42284 -0.54697 2.07966 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 -0.05461 0.02918 53 3PY -0.52323 0.17148 -1.28517 0.00000 0.00000 54 3PZ -0.72188 -2.03114 0.02210 0.00000 0.00000 55 4XX 0.00207 0.04362 0.00442 0.00000 0.00000 56 4YY -0.10932 -0.01127 -0.04294 0.00000 0.00000 57 4ZZ 0.00507 -0.08244 -0.03237 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 -0.10061 0.10355 59 4XZ 0.00000 0.00000 0.00000 -0.19352 -0.01795 60 4YZ 0.04351 -0.04479 0.07270 0.00000 0.00000 61 5 C 1S 0.03996 -0.00447 0.00718 0.00000 0.00000 62 2S 1.06545 -0.34385 0.39008 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.02579 -0.02430 64 2PY -0.06933 -0.42513 -0.06732 0.00000 0.00000 65 2PZ 0.05692 -0.07548 -0.00650 0.00000 0.00000 66 3S -3.65885 -0.88657 -1.23898 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.08806 -0.12919 68 3PY 0.48960 1.53561 1.60365 0.00000 0.00000 69 3PZ -0.80317 -0.10174 -0.44016 0.00000 0.00000 70 4XX -0.01053 0.04718 0.00660 0.00000 0.00000 71 4YY 0.13631 0.01013 0.05402 0.00000 0.00000 72 4ZZ 0.00730 -0.10600 -0.00168 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 -0.19651 0.25874 74 4XZ 0.00000 0.00000 0.00000 0.22781 0.02720 75 4YZ 0.03052 0.03389 0.06831 0.00000 0.00000 76 6 H 1S -0.28137 -0.34391 0.45614 0.00000 0.00000 77 2S -0.44989 -0.67040 0.60749 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 -0.05168 -0.10267 79 3PY 0.02586 0.01447 -0.01933 0.00000 0.00000 80 3PZ -0.00341 -0.01207 -0.04114 0.00000 0.00000 81 7 H 1S 0.27738 -0.30569 -0.47346 0.00000 0.00000 82 2S 0.41813 -0.55358 -0.65546 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.01688 -0.03008 84 3PY -0.02415 -0.00690 0.01924 0.00000 0.00000 85 3PZ 0.00196 0.04002 -0.02435 0.00000 0.00000 86 8 H 1S 0.00000 0.00000 0.16217 0.00000 0.00000 87 2S 0.00000 0.00000 0.10699 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 -0.04827 89 3PY 0.02670 -0.05975 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.01144 0.00000 0.00000 91 9 H 1S -0.27738 0.30569 -0.47346 0.00000 0.00000 92 2S -0.41813 0.55358 -0.65546 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 -0.01688 -0.03008 94 3PY -0.02415 -0.00690 -0.01924 0.00000 0.00000 95 3PZ -0.00196 -0.04002 -0.02435 0.00000 0.00000 96 10 H 1S 0.28137 0.34391 0.45614 0.00000 0.00000 97 2S 0.44989 0.67040 0.60749 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.05168 -0.10267 99 3PY 0.02586 0.01447 0.01933 0.00000 0.00000 100 3PZ 0.00341 0.01207 -0.04114 0.00000 0.00000 101 11 H 1S 0.00000 0.00000 -0.13044 0.00000 0.00000 102 2S 0.00000 0.00000 0.11202 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 -0.17884 104 3PY -0.03332 -0.03704 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.02760 0.00000 0.00000 106 12 B 1S 0.00000 0.00000 -0.03728 0.00000 0.00000 107 2S 0.00000 0.00000 -0.83921 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 -0.12918 109 2PY 0.07659 -0.04877 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 -0.42139 0.00000 0.00000 111 3S 0.00000 0.00000 -0.46225 0.00000 0.00000 112 3PX 0.00000 0.00000 0.00000 0.00000 0.22052 113 3PY -0.68455 0.24092 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 -0.03089 0.00000 0.00000 115 4XX 0.00000 0.00000 0.08835 0.00000 0.00000 116 4YY 0.00000 0.00000 -0.12631 0.00000 0.00000 117 4ZZ 0.00000 0.00000 -0.01638 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.65113 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.74722 120 4YZ -0.11994 0.13151 0.00000 0.00000 0.00000 66 67 68 69 70 (A1)--V (B1)--V (A2)--V (B2)--V (A2)--V Eigenvalues -- 1.48828 1.55973 1.58320 1.61784 1.62227 1 1 C 1S -0.05506 0.00000 0.00000 0.02885 0.00000 2 2S -1.06987 0.00000 0.00000 0.56506 0.00000 3 2PX 0.00000 0.00303 0.09421 0.00000 0.06293 4 2PY 0.10975 0.00000 0.00000 -0.26044 0.00000 5 2PZ -0.30993 0.00000 0.00000 -0.04855 0.00000 6 3S 3.36253 0.00000 0.00000 -2.53903 0.00000 7 3PX 0.00000 -0.02299 0.03870 0.00000 -0.06303 8 3PY -1.70544 0.00000 0.00000 2.90085 0.00000 9 3PZ 0.74470 0.00000 0.00000 -1.00281 0.00000 10 4XX 0.03490 0.00000 0.00000 -0.01285 0.00000 11 4YY -0.00414 0.00000 0.00000 0.02555 0.00000 12 4ZZ -0.10920 0.00000 0.00000 0.00360 0.00000 13 4XY 0.00000 0.02933 0.22289 0.00000 0.20968 14 4XZ 0.00000 -0.14060 -0.13557 0.00000 -0.21861 15 4YZ -0.07248 0.00000 0.00000 0.07312 0.00000 16 2 C 1S -0.00255 0.00000 0.00000 -0.02791 0.00000 17 2S 0.12530 0.00000 0.00000 -0.61150 0.00000 18 2PX 0.00000 0.07149 -0.02945 0.00000 0.11208 19 2PY -0.06195 0.00000 0.00000 0.28778 0.00000 20 2PZ 0.06444 0.00000 0.00000 0.04448 0.00000 21 3S -0.44656 0.00000 0.00000 2.11283 0.00000 22 3PX 0.00000 -0.02117 -0.05583 0.00000 -0.08896 23 3PY -0.35918 0.00000 0.00000 -2.80415 0.00000 24 3PZ -0.37382 0.00000 0.00000 -1.68996 0.00000 25 4XX -0.02408 0.00000 0.00000 0.02268 0.00000 26 4YY 0.11995 0.00000 0.00000 -0.02859 0.00000 27 4ZZ -0.07219 0.00000 0.00000 -0.00381 0.00000 28 4XY 0.00000 0.33103 -0.23183 0.00000 0.37919 29 4XZ 0.00000 0.21123 0.25408 0.00000 0.21675 30 4YZ 0.01968 0.00000 0.00000 0.06932 0.00000 31 3 C 1S 0.00425 0.00000 0.00000 0.00000 0.00000 32 2S 0.28692 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.08911 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 -0.26647 0.00000 35 2PZ -0.35591 0.00000 0.00000 0.00000 0.00000 36 3S 0.00635 0.00000 0.00000 0.00000 0.00000 37 3PX 0.00000 -0.07999 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.15203 0.00000 39 3PZ 2.57051 0.00000 0.00000 0.00000 0.00000 40 4XX -0.05250 0.00000 0.00000 0.00000 0.00000 41 4YY 0.07408 0.00000 0.00000 0.00000 0.00000 42 4ZZ -0.00089 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.44838 0.00000 -0.20945 44 4XZ 0.00000 0.45719 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.09520 0.00000 46 4 C 1S -0.00255 0.00000 0.00000 0.02791 0.00000 47 2S 0.12530 0.00000 0.00000 0.61150 0.00000 48 2PX 0.00000 0.07149 0.02945 0.00000 -0.11208 49 2PY 0.06195 0.00000 0.00000 0.28778 0.00000 50 2PZ 0.06444 0.00000 0.00000 -0.04448 0.00000 51 3S -0.44656 0.00000 0.00000 -2.11283 0.00000 52 3PX 0.00000 -0.02117 0.05583 0.00000 0.08896 53 3PY 0.35918 0.00000 0.00000 -2.80415 0.00000 54 3PZ -0.37382 0.00000 0.00000 1.68996 0.00000 55 4XX -0.02408 0.00000 0.00000 -0.02268 0.00000 56 4YY 0.11995 0.00000 0.00000 0.02859 0.00000 57 4ZZ -0.07219 0.00000 0.00000 0.00381 0.00000 58 4XY 0.00000 -0.33103 -0.23183 0.00000 0.37919 59 4XZ 0.00000 0.21123 -0.25408 0.00000 -0.21675 60 4YZ -0.01968 0.00000 0.00000 0.06932 0.00000 61 5 C 1S -0.05506 0.00000 0.00000 -0.02885 0.00000 62 2S -1.06987 0.00000 0.00000 -0.56506 0.00000 63 2PX 0.00000 0.00303 -0.09421 0.00000 -0.06293 64 2PY -0.10975 0.00000 0.00000 -0.26044 0.00000 65 2PZ -0.30993 0.00000 0.00000 0.04855 0.00000 66 3S 3.36253 0.00000 0.00000 2.53903 0.00000 67 3PX 0.00000 -0.02299 -0.03870 0.00000 0.06303 68 3PY 1.70544 0.00000 0.00000 2.90085 0.00000 69 3PZ 0.74470 0.00000 0.00000 1.00281 0.00000 70 4XX 0.03490 0.00000 0.00000 0.01285 0.00000 71 4YY -0.00414 0.00000 0.00000 -0.02555 0.00000 72 4ZZ -0.10920 0.00000 0.00000 -0.00360 0.00000 73 4XY 0.00000 -0.02933 0.22289 0.00000 0.20968 74 4XZ 0.00000 -0.14060 0.13557 0.00000 0.21861 75 4YZ 0.07248 0.00000 0.00000 0.07312 0.00000 76 6 H 1S 0.13129 0.00000 0.00000 -0.49787 0.00000 77 2S 0.25958 0.00000 0.00000 -0.88555 0.00000 78 3PX 0.00000 0.03525 0.15567 0.00000 0.12512 79 3PY -0.00396 0.00000 0.00000 -0.01886 0.00000 80 3PZ -0.01842 0.00000 0.00000 0.03170 0.00000 81 7 H 1S 0.16188 0.00000 0.00000 0.56484 0.00000 82 2S 0.19336 0.00000 0.00000 1.00051 0.00000 83 3PX 0.00000 0.18325 -0.05739 0.00000 0.22327 84 3PY 0.02253 0.00000 0.00000 0.01820 0.00000 85 3PZ -0.03688 0.00000 0.00000 0.02966 0.00000 86 8 H 1S -0.65889 0.00000 0.00000 0.00000 0.00000 87 2S -1.05648 0.00000 0.00000 0.00000 0.00000 88 3PX 0.00000 0.19844 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.03225 0.00000 90 3PZ -0.01834 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.16188 0.00000 0.00000 -0.56484 0.00000 92 2S 0.19336 0.00000 0.00000 -1.00051 0.00000 93 3PX 0.00000 0.18325 0.05739 0.00000 -0.22327 94 3PY -0.02253 0.00000 0.00000 0.01820 0.00000 95 3PZ -0.03688 0.00000 0.00000 -0.02966 0.00000 96 10 H 1S 0.13129 0.00000 0.00000 0.49787 0.00000 97 2S 0.25958 0.00000 0.00000 0.88555 0.00000 98 3PX 0.00000 0.03525 -0.15567 0.00000 -0.12512 99 3PY 0.00396 0.00000 0.00000 -0.01886 0.00000 100 3PZ -0.01842 0.00000 0.00000 -0.03170 0.00000 101 11 H 1S -0.25759 0.00000 0.00000 0.00000 0.00000 102 2S -0.81750 0.00000 0.00000 0.00000 0.00000 103 3PX 0.00000 -0.07853 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 -0.00865 0.00000 105 3PZ 0.04956 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00497 0.00000 0.00000 0.00000 0.00000 107 2S 0.16268 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 -0.07747 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.53917 0.00000 110 2PZ -0.26414 0.00000 0.00000 0.00000 0.00000 111 3S -3.32813 0.00000 0.00000 0.00000 0.00000 112 3PX 0.00000 0.12895 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.26647 0.00000 114 3PZ -2.82354 0.00000 0.00000 0.00000 0.00000 115 4XX 0.09964 0.00000 0.00000 0.00000 0.00000 116 4YY -0.22763 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.07154 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 -0.36533 0.00000 0.04817 119 4XZ 0.00000 0.25586 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.17924 0.00000 71 72 73 74 75 (B1)--V (A1)--V (B2)--V (A1)--V (A1)--V Eigenvalues -- 1.63728 1.75573 1.84654 1.86832 2.00410 1 1 C 1S 0.00000 -0.05668 0.01201 -0.02850 -0.03182 2 2S 0.00000 -0.56250 -0.25588 -0.52608 -0.62019 3 2PX -0.07437 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.08910 0.30678 0.13133 0.19318 5 2PZ 0.00000 0.03634 0.25609 0.06717 0.15079 6 3S 0.00000 5.23750 -0.06818 2.90338 2.82618 7 3PX 0.03257 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -1.85121 -0.33800 -0.99932 -2.06532 9 3PZ 0.00000 1.21930 -0.43870 0.76996 0.62538 10 4XX 0.00000 0.13967 -0.04952 -0.27270 0.02502 11 4YY 0.00000 -0.04175 0.13783 0.11112 -0.08570 12 4ZZ 0.00000 -0.02578 -0.15071 0.08105 0.08596 13 4XY -0.08592 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.34869 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.13596 0.17787 -0.08842 0.10926 16 2 C 1S 0.00000 0.04552 -0.00383 0.02299 0.01110 17 2S 0.00000 0.76690 0.01935 0.47511 0.02211 18 2PX -0.02276 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00731 0.01699 -0.02846 -0.03068 20 2PZ 0.00000 -0.17060 -0.10409 -0.18365 0.14675 21 3S 0.00000 -5.99965 0.06076 -3.74274 -1.97389 22 3PX -0.00319 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 3.13323 0.05564 2.36392 1.46222 24 3PZ 0.00000 2.21640 -0.10859 1.66029 0.51157 25 4XX 0.00000 0.07174 0.01159 -0.28820 -0.16596 26 4YY 0.00000 -0.04599 0.13225 0.08256 0.12882 27 4ZZ 0.00000 -0.02763 -0.13316 0.09245 -0.01072 28 4XY 0.11608 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.34246 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.08326 -0.12774 0.02263 0.09557 31 3 C 1S 0.00000 -0.06285 0.00000 -0.04530 -0.02338 32 2S 0.00000 -0.94902 0.00000 -0.68848 -0.40545 33 2PX 0.11663 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 -0.18984 0.00000 0.00000 35 2PZ 0.00000 0.16893 0.00000 0.09264 0.05428 36 3S 0.00000 6.27156 0.00000 4.36882 2.81744 37 3PX -0.05319 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.41294 0.00000 0.00000 39 3PZ 0.00000 -4.98755 0.00000 -3.16132 -1.22932 40 4XX 0.00000 0.09539 0.00000 -0.22220 -0.23233 41 4YY 0.00000 -0.10264 0.00000 0.06766 -0.07414 42 4ZZ 0.00000 0.08148 0.00000 0.11354 0.31210 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.37045 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.15760 0.00000 0.00000 46 4 C 1S 0.00000 0.04552 0.00383 0.02299 0.01110 47 2S 0.00000 0.76690 -0.01935 0.47511 0.02211 48 2PX -0.02276 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 -0.00731 0.01699 0.02846 0.03068 50 2PZ 0.00000 -0.17060 0.10409 -0.18365 0.14675 51 3S 0.00000 -5.99965 -0.06076 -3.74274 -1.97389 52 3PX -0.00319 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 -3.13323 0.05564 -2.36392 -1.46222 54 3PZ 0.00000 2.21640 0.10859 1.66029 0.51157 55 4XX 0.00000 0.07174 -0.01159 -0.28820 -0.16596 56 4YY 0.00000 -0.04599 -0.13225 0.08256 0.12882 57 4ZZ 0.00000 -0.02763 0.13316 0.09245 -0.01072 58 4XY -0.11608 0.00000 0.00000 0.00000 0.00000 59 4XZ -0.34246 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 -0.08326 -0.12774 -0.02263 -0.09557 61 5 C 1S 0.00000 -0.05668 -0.01201 -0.02850 -0.03182 62 2S 0.00000 -0.56250 0.25588 -0.52608 -0.62019 63 2PX -0.07437 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.08910 0.30678 -0.13133 -0.19318 65 2PZ 0.00000 0.03634 -0.25609 0.06717 0.15079 66 3S 0.00000 5.23750 0.06818 2.90338 2.82618 67 3PX 0.03257 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 1.85121 -0.33800 0.99932 2.06532 69 3PZ 0.00000 1.21930 0.43870 0.76996 0.62538 70 4XX 0.00000 0.13967 0.04952 -0.27270 0.02502 71 4YY 0.00000 -0.04175 -0.13783 0.11112 -0.08570 72 4ZZ 0.00000 -0.02578 0.15071 0.08105 0.08596 73 4XY 0.08592 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.34869 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.13596 0.17787 0.08842 -0.10926 76 6 H 1S 0.00000 -0.00894 0.03106 -0.09745 0.35026 77 2S 0.00000 0.25396 0.01594 0.10700 0.41898 78 3PX -0.12373 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 -0.01673 0.00617 -0.01787 0.10149 80 3PZ 0.00000 -0.03669 0.03902 0.03745 0.04827 81 7 H 1S 0.00000 -0.37187 0.05201 -0.33768 -0.26551 82 2S 0.00000 -0.75912 -0.01896 -0.76286 -0.31993 83 3PX -0.06042 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 -0.04577 0.04234 -0.04875 -0.04757 85 3PZ 0.00000 -0.02808 -0.03108 -0.02650 -0.03949 86 8 H 1S 0.00000 0.46266 0.00000 0.23268 -0.22525 87 2S 0.00000 1.22834 0.00000 0.66360 0.25369 88 3PX 0.22187 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 -0.02682 0.00000 0.00000 90 3PZ 0.00000 0.03555 0.00000 0.01335 -0.07430 91 9 H 1S 0.00000 -0.37187 -0.05201 -0.33768 -0.26551 92 2S 0.00000 -0.75912 0.01896 -0.76286 -0.31993 93 3PX -0.06042 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.04577 0.04234 0.04875 0.04757 95 3PZ 0.00000 -0.02808 0.03108 -0.02650 -0.03949 96 10 H 1S 0.00000 -0.00894 -0.03106 -0.09745 0.35026 97 2S 0.00000 0.25396 -0.01594 0.10700 0.41898 98 3PX -0.12373 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.01673 0.00617 0.01787 -0.10149 100 3PZ 0.00000 -0.03669 -0.03902 0.03745 0.04827 101 11 H 1S 0.00000 0.08151 0.00000 -0.34308 0.59469 102 2S 0.00000 -0.54702 0.00000 0.20367 -1.33574 103 3PX 0.03544 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 -0.26748 0.00000 0.00000 105 3PZ 0.00000 0.00189 0.00000 0.07453 -0.14134 106 12 B 1S 0.00000 0.01418 0.00000 -0.07072 -0.00191 107 2S 0.00000 -0.16846 0.00000 -0.59871 -0.44312 108 2PX 0.03882 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 -0.05536 0.00000 0.00000 110 2PZ 0.00000 -0.24836 0.00000 -0.34487 -0.08105 111 3S 0.00000 -3.39245 0.00000 -0.73546 -2.38735 112 3PX 0.00019 0.00000 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 0.21096 0.00000 0.00000 114 3PZ 0.00000 -2.16211 0.00000 -0.21729 -2.44271 115 4XX 0.00000 0.62665 0.00000 -0.62034 0.18372 116 4YY 0.00000 -0.49880 0.00000 0.07904 0.54343 117 4ZZ 0.00000 -0.06073 0.00000 0.39211 -0.64042 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ -0.03943 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.73521 0.00000 0.00000 76 77 78 79 80 (A1)--V (B2)--V (B1)--V (B2)--V (A2)--V Eigenvalues -- 2.06992 2.07255 2.08977 2.11661 2.11759 1 1 C 1S -0.02446 0.01294 0.00000 0.00747 0.00000 2 2S -0.77547 -0.33950 0.00000 0.17202 0.00000 3 2PX 0.00000 0.00000 -0.00414 0.00000 -0.05478 4 2PY 0.19577 0.21113 0.00000 -0.08727 0.00000 5 2PZ -0.03610 -0.10747 0.00000 -0.07769 0.00000 6 3S 3.71210 -0.17606 0.00000 -0.48082 0.00000 7 3PX 0.00000 0.00000 -0.42814 0.00000 -0.39436 8 3PY -2.09342 -0.19480 0.00000 -0.24590 0.00000 9 3PZ 1.17694 0.17689 0.00000 0.03613 0.00000 10 4XX 0.15511 -0.15353 0.00000 0.22964 0.00000 11 4YY -0.06746 -0.00364 0.00000 -0.23055 0.00000 12 4ZZ 0.01788 0.05103 0.00000 0.03952 0.00000 13 4XY 0.00000 0.00000 0.46650 0.00000 0.35353 14 4XZ 0.00000 0.00000 0.16010 0.00000 -0.12246 15 4YZ 0.14356 -0.08278 0.00000 0.29584 0.00000 16 2 C 1S 0.03550 -0.00921 0.00000 0.00721 0.00000 17 2S 0.38858 0.21299 0.00000 0.23983 0.00000 18 2PX 0.00000 0.00000 -0.02567 0.00000 0.01207 19 2PY 0.01609 -0.21211 0.00000 -0.13136 0.00000 20 2PZ -0.11819 0.09461 0.00000 0.06709 0.00000 21 3S -3.69423 -0.01135 0.00000 -0.60087 0.00000 22 3PX 0.00000 0.00000 0.08190 0.00000 0.32611 23 3PY 1.75719 0.35909 0.00000 0.27806 0.00000 24 3PZ 1.32251 -0.25994 0.00000 -0.44519 0.00000 25 4XX 0.17455 0.06006 0.00000 0.27133 0.00000 26 4YY -0.17622 -0.31655 0.00000 -0.25006 0.00000 27 4ZZ 0.03259 0.30579 0.00000 0.02778 0.00000 28 4XY 0.00000 0.00000 0.11890 0.00000 -0.11098 29 4XZ 0.00000 0.00000 -0.20323 0.00000 -0.30536 30 4YZ -0.27191 0.11675 0.00000 -0.30264 0.00000 31 3 C 1S -0.01320 0.00000 0.00000 0.00000 0.00000 32 2S -0.44450 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.03667 0.00000 0.00000 34 2PY 0.00000 0.21409 0.00000 -0.17699 0.00000 35 2PZ 0.05991 0.00000 0.00000 0.00000 0.00000 36 3S 3.28998 0.00000 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.08319 0.00000 0.00000 38 3PY 0.00000 -0.43743 0.00000 0.64316 0.00000 39 3PZ -2.58213 0.00000 0.00000 0.00000 0.00000 40 4XX 0.24905 0.00000 0.00000 0.00000 0.00000 41 4YY 0.23391 0.00000 0.00000 0.00000 0.00000 42 4ZZ -0.35972 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 -0.20082 44 4XZ 0.00000 0.00000 -0.14416 0.00000 0.00000 45 4YZ 0.00000 0.49237 0.00000 0.09761 0.00000 46 4 C 1S 0.03550 0.00921 0.00000 -0.00721 0.00000 47 2S 0.38858 -0.21299 0.00000 -0.23983 0.00000 48 2PX 0.00000 0.00000 -0.02567 0.00000 -0.01207 49 2PY -0.01609 -0.21211 0.00000 -0.13136 0.00000 50 2PZ -0.11819 -0.09461 0.00000 -0.06709 0.00000 51 3S -3.69423 0.01135 0.00000 0.60087 0.00000 52 3PX 0.00000 0.00000 0.08190 0.00000 -0.32611 53 3PY -1.75719 0.35909 0.00000 0.27806 0.00000 54 3PZ 1.32251 0.25994 0.00000 0.44519 0.00000 55 4XX 0.17455 -0.06006 0.00000 -0.27133 0.00000 56 4YY -0.17622 0.31655 0.00000 0.25006 0.00000 57 4ZZ 0.03259 -0.30579 0.00000 -0.02778 0.00000 58 4XY 0.00000 0.00000 -0.11890 0.00000 -0.11098 59 4XZ 0.00000 0.00000 -0.20323 0.00000 0.30536 60 4YZ 0.27191 0.11675 0.00000 -0.30264 0.00000 61 5 C 1S -0.02446 -0.01294 0.00000 -0.00747 0.00000 62 2S -0.77547 0.33950 0.00000 -0.17202 0.00000 63 2PX 0.00000 0.00000 -0.00414 0.00000 0.05478 64 2PY -0.19577 0.21113 0.00000 -0.08727 0.00000 65 2PZ -0.03610 0.10747 0.00000 0.07769 0.00000 66 3S 3.71210 0.17606 0.00000 0.48082 0.00000 67 3PX 0.00000 0.00000 -0.42814 0.00000 0.39436 68 3PY 2.09342 -0.19480 0.00000 -0.24590 0.00000 69 3PZ 1.17694 -0.17689 0.00000 -0.03613 0.00000 70 4XX 0.15511 0.15353 0.00000 -0.22964 0.00000 71 4YY -0.06746 0.00364 0.00000 0.23055 0.00000 72 4ZZ 0.01788 -0.05103 0.00000 -0.03952 0.00000 73 4XY 0.00000 0.00000 -0.46650 0.00000 0.35353 74 4XZ 0.00000 0.00000 0.16010 0.00000 0.12246 75 4YZ -0.14356 -0.08278 0.00000 0.29584 0.00000 76 6 H 1S 0.30695 -0.01136 0.00000 0.37276 0.00000 77 2S 0.48740 0.05561 0.00000 -0.02336 0.00000 78 3PX 0.00000 0.00000 0.29193 0.00000 0.29534 79 3PY 0.12427 -0.05051 0.00000 0.14046 0.00000 80 3PZ 0.02684 0.01306 0.00000 -0.02927 0.00000 81 7 H 1S 0.12484 0.02269 0.00000 0.35659 0.00000 82 2S -0.54498 -0.04286 0.00000 -0.09381 0.00000 83 3PX 0.00000 0.00000 -0.02472 0.00000 -0.23922 84 3PY 0.09684 -0.05385 0.00000 0.13297 0.00000 85 3PZ 0.05488 0.14422 0.00000 0.07576 0.00000 86 8 H 1S 0.51686 0.00000 0.00000 0.00000 0.00000 87 2S 0.50959 0.00000 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 -0.11943 0.00000 0.00000 89 3PY 0.00000 0.19916 0.00000 0.07807 0.00000 90 3PZ 0.17329 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.12484 -0.02269 0.00000 -0.35659 0.00000 92 2S -0.54498 0.04286 0.00000 0.09381 0.00000 93 3PX 0.00000 0.00000 -0.02472 0.00000 0.23922 94 3PY -0.09684 -0.05385 0.00000 0.13297 0.00000 95 3PZ 0.05488 -0.14422 0.00000 -0.07576 0.00000 96 10 H 1S 0.30695 0.01136 0.00000 -0.37276 0.00000 97 2S 0.48740 -0.05561 0.00000 0.02336 0.00000 98 3PX 0.00000 0.00000 0.29193 0.00000 -0.29534 99 3PY -0.12427 -0.05051 0.00000 0.14046 0.00000 100 3PZ 0.02684 -0.01306 0.00000 0.02927 0.00000 101 11 H 1S 0.04964 0.00000 0.00000 0.00000 0.00000 102 2S -0.89081 0.00000 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 -0.25114 0.00000 0.00000 104 3PY 0.00000 -0.22546 0.00000 0.05120 0.00000 105 3PZ 0.01006 0.00000 0.00000 0.00000 0.00000 106 12 B 1S -0.02526 0.00000 0.00000 0.00000 0.00000 107 2S -0.62091 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.15906 0.00000 0.00000 109 2PY 0.00000 0.12848 0.00000 -0.22641 0.00000 110 2PZ -0.27588 0.00000 0.00000 0.00000 0.00000 111 3S -2.17637 0.00000 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.44772 0.00000 0.00000 113 3PY 0.00000 0.41536 0.00000 0.21649 0.00000 114 3PZ -2.21460 0.00000 0.00000 0.00000 0.00000 115 4XX -0.17687 0.00000 0.00000 0.00000 0.00000 116 4YY 0.23990 0.00000 0.00000 0.00000 0.00000 117 4ZZ -0.05427 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.56895 119 4XZ 0.00000 0.00000 0.46270 0.00000 0.00000 120 4YZ 0.00000 0.41046 0.00000 -0.08816 0.00000 81 82 83 84 85 (A1)--V (A1)--V (B1)--V (B2)--V (A2)--V Eigenvalues -- 2.15268 2.18610 2.20395 2.28187 2.36344 1 1 C 1S 0.00965 0.00232 0.00000 -0.01170 0.00000 2 2S 0.27085 -0.28887 0.00000 -0.25579 0.00000 3 2PX 0.00000 0.00000 -0.03395 0.00000 -0.05483 4 2PY 0.08078 0.20129 0.00000 0.06275 0.00000 5 2PZ 0.29315 0.01084 0.00000 -0.24342 0.00000 6 3S -0.61660 0.06578 0.00000 -0.39788 0.00000 7 3PX 0.00000 0.00000 0.38756 0.00000 0.02390 8 3PY -0.11407 -0.49813 0.00000 -0.29474 0.00000 9 3PZ -0.48706 0.26729 0.00000 0.39889 0.00000 10 4XX 0.16831 -0.07996 0.00000 -0.28360 0.00000 11 4YY 0.12622 -0.08917 0.00000 -0.11614 0.00000 12 4ZZ -0.23560 0.13120 0.00000 0.33663 0.00000 13 4XY 0.00000 0.00000 -0.09345 0.00000 0.24459 14 4XZ 0.00000 0.00000 0.22002 0.00000 0.46526 15 4YZ 0.13516 -0.19838 0.00000 0.09613 0.00000 16 2 C 1S 0.00927 0.01442 0.00000 -0.01423 0.00000 17 2S 0.46762 0.15161 0.00000 -0.45878 0.00000 18 2PX 0.00000 0.00000 -0.01326 0.00000 -0.11358 19 2PY -0.17960 -0.12155 0.00000 0.12996 0.00000 20 2PZ -0.08522 0.13061 0.00000 0.22189 0.00000 21 3S -0.27200 -0.43247 0.00000 -0.34379 0.00000 22 3PX 0.00000 0.00000 -0.60202 0.00000 -0.19658 23 3PY 0.47393 0.65103 0.00000 -0.14900 0.00000 24 3PZ 0.35140 -0.33629 0.00000 -0.96011 0.00000 25 4XX 0.29561 0.17213 0.00000 -0.38840 0.00000 26 4YY 0.13784 -0.27401 0.00000 0.00643 0.00000 27 4ZZ -0.35664 0.10769 0.00000 0.28836 0.00000 28 4XY 0.00000 0.00000 0.39187 0.00000 0.20381 29 4XZ 0.00000 0.00000 -0.00229 0.00000 -0.03550 30 4YZ 0.04247 0.29924 0.00000 -0.17336 0.00000 31 3 C 1S 0.01623 0.00342 0.00000 0.00000 0.00000 32 2S 0.06276 0.66253 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.03539 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 -0.26720 0.00000 35 2PZ 0.00855 -0.33982 0.00000 0.00000 0.00000 36 3S 0.19270 0.43641 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.72087 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 1.27456 0.00000 39 3PZ -0.11000 0.40106 0.00000 0.00000 0.00000 40 4XX 0.18751 0.49718 0.00000 0.00000 0.00000 41 4YY -0.39031 -0.24348 0.00000 0.00000 0.00000 42 4ZZ 0.20206 -0.09070 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.64672 44 4XZ 0.00000 0.00000 -0.42639 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.20028 0.00000 46 4 C 1S 0.00927 0.01442 0.00000 0.01423 0.00000 47 2S 0.46762 0.15161 0.00000 0.45878 0.00000 48 2PX 0.00000 0.00000 -0.01326 0.00000 0.11358 49 2PY 0.17960 0.12155 0.00000 0.12996 0.00000 50 2PZ -0.08522 0.13061 0.00000 -0.22189 0.00000 51 3S -0.27200 -0.43247 0.00000 0.34379 0.00000 52 3PX 0.00000 0.00000 -0.60202 0.00000 0.19658 53 3PY -0.47393 -0.65103 0.00000 -0.14900 0.00000 54 3PZ 0.35140 -0.33629 0.00000 0.96011 0.00000 55 4XX 0.29561 0.17213 0.00000 0.38840 0.00000 56 4YY 0.13784 -0.27401 0.00000 -0.00643 0.00000 57 4ZZ -0.35664 0.10769 0.00000 -0.28836 0.00000 58 4XY 0.00000 0.00000 -0.39187 0.00000 0.20381 59 4XZ 0.00000 0.00000 -0.00229 0.00000 0.03550 60 4YZ -0.04247 -0.29924 0.00000 -0.17336 0.00000 61 5 C 1S 0.00965 0.00232 0.00000 0.01170 0.00000 62 2S 0.27085 -0.28887 0.00000 0.25579 0.00000 63 2PX 0.00000 0.00000 -0.03395 0.00000 0.05483 64 2PY -0.08078 -0.20129 0.00000 0.06275 0.00000 65 2PZ 0.29315 0.01084 0.00000 0.24342 0.00000 66 3S -0.61660 0.06578 0.00000 0.39788 0.00000 67 3PX 0.00000 0.00000 0.38756 0.00000 -0.02390 68 3PY 0.11407 0.49813 0.00000 -0.29474 0.00000 69 3PZ -0.48706 0.26729 0.00000 -0.39889 0.00000 70 4XX 0.16831 -0.07996 0.00000 0.28360 0.00000 71 4YY 0.12622 -0.08917 0.00000 0.11614 0.00000 72 4ZZ -0.23560 0.13120 0.00000 -0.33663 0.00000 73 4XY 0.00000 0.00000 0.09345 0.00000 0.24459 74 4XZ 0.00000 0.00000 0.22002 0.00000 -0.46526 75 4YZ -0.13516 0.19838 0.00000 0.09613 0.00000 76 6 H 1S 0.02656 0.02580 0.00000 0.17089 0.00000 77 2S 0.08585 0.21299 0.00000 0.09555 0.00000 78 3PX 0.00000 0.00000 -0.16464 0.00000 0.01786 79 3PY 0.08307 -0.02781 0.00000 -0.01205 0.00000 80 3PZ 0.16899 0.03526 0.00000 -0.16764 0.00000 81 7 H 1S -0.10492 -0.09809 0.00000 0.14918 0.00000 82 2S -0.13685 -0.05342 0.00000 0.19180 0.00000 83 3PX 0.00000 0.00000 0.32491 0.00000 0.19473 84 3PY 0.02390 -0.18368 0.00000 -0.04720 0.00000 85 3PZ -0.08657 0.17939 0.00000 0.09907 0.00000 86 8 H 1S -0.16755 -0.01041 0.00000 0.00000 0.00000 87 2S 0.11246 -0.16138 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 -0.42135 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 -0.31879 0.00000 90 3PZ -0.11573 0.05330 0.00000 0.00000 0.00000 91 9 H 1S -0.10492 -0.09809 0.00000 -0.14918 0.00000 92 2S -0.13685 -0.05342 0.00000 -0.19180 0.00000 93 3PX 0.00000 0.00000 0.32491 0.00000 -0.19473 94 3PY -0.02390 0.18368 0.00000 -0.04720 0.00000 95 3PZ -0.08657 0.17939 0.00000 -0.09907 0.00000 96 10 H 1S 0.02656 0.02580 0.00000 -0.17089 0.00000 97 2S 0.08585 0.21299 0.00000 -0.09555 0.00000 98 3PX 0.00000 0.00000 -0.16464 0.00000 -0.01786 99 3PY -0.08307 0.02781 0.00000 -0.01205 0.00000 100 3PZ 0.16899 0.03526 0.00000 0.16764 0.00000 101 11 H 1S -0.13188 0.05235 0.00000 0.00000 0.00000 102 2S 0.73463 -0.10574 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.04294 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 -0.11048 0.00000 105 3PZ 0.06486 -0.03249 0.00000 0.00000 0.00000 106 12 B 1S -0.04988 -0.04449 0.00000 0.00000 0.00000 107 2S -0.47900 -0.12359 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 -0.01629 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 -0.13208 0.00000 110 2PZ -0.20828 0.05709 0.00000 0.00000 0.00000 111 3S 0.47319 0.10506 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 -0.22403 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.39879 0.00000 114 3PZ 1.28682 -0.08936 0.00000 0.00000 0.00000 115 4XX -0.38419 -0.28470 0.00000 0.00000 0.00000 116 4YY 0.10284 0.38973 0.00000 0.00000 0.00000 117 4ZZ 0.15638 -0.04874 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.50810 119 4XZ 0.00000 0.00000 -0.10521 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.01503 0.00000 86 87 88 89 90 (A1)--V (B2)--V (B1)--V (A1)--V (B1)--V Eigenvalues -- 2.45629 2.48178 2.50355 2.52050 2.53012 1 1 C 1S 0.02927 0.03217 0.00000 -0.01763 0.00000 2 2S 0.24217 0.07865 0.00000 -0.07270 0.00000 3 2PX 0.00000 0.00000 0.05157 0.00000 -0.05019 4 2PY 0.14651 0.09609 0.00000 -0.11798 0.00000 5 2PZ 0.03601 0.06468 0.00000 -0.19373 0.00000 6 3S -0.73213 -0.41524 0.00000 0.04076 0.00000 7 3PX 0.00000 0.00000 0.12476 0.00000 -0.01554 8 3PY 0.60021 1.02931 0.00000 -0.92642 0.00000 9 3PZ 0.71332 1.45329 0.00000 -0.87244 0.00000 10 4XX 0.34389 0.31479 0.00000 -0.18455 0.00000 11 4YY -0.41440 -0.24809 0.00000 0.19252 0.00000 12 4ZZ 0.15944 -0.09327 0.00000 -0.00455 0.00000 13 4XY 0.00000 0.00000 0.14902 0.00000 -0.11467 14 4XZ 0.00000 0.00000 0.48679 0.00000 0.17015 15 4YZ -0.01216 -0.33642 0.00000 0.39107 0.00000 16 2 C 1S 0.01016 0.01487 0.00000 -0.00715 0.00000 17 2S 0.11920 0.18405 0.00000 0.13345 0.00000 18 2PX 0.00000 0.00000 -0.06666 0.00000 -0.02887 19 2PY -0.09261 -0.00544 0.00000 -0.08329 0.00000 20 2PZ 0.09992 -0.04573 0.00000 0.09475 0.00000 21 3S -0.98812 -1.13814 0.00000 0.03402 0.00000 22 3PX 0.00000 0.00000 -0.10404 0.00000 -0.04867 23 3PY 0.32259 -0.30675 0.00000 1.03082 0.00000 24 3PZ 0.28594 0.75857 0.00000 -1.01455 0.00000 25 4XX -0.02454 0.08077 0.00000 -0.02884 0.00000 26 4YY -0.00818 -0.06270 0.00000 -0.09212 0.00000 27 4ZZ -0.00448 -0.01076 0.00000 0.15819 0.00000 28 4XY 0.00000 0.00000 -0.30472 0.00000 -0.11936 29 4XZ 0.00000 0.00000 0.43883 0.00000 0.01596 30 4YZ -0.03647 -0.07559 0.00000 -0.14174 0.00000 31 3 C 1S -0.00614 0.00000 0.00000 -0.01463 0.00000 32 2S -0.29447 0.00000 0.00000 -0.25982 0.00000 33 2PX 0.00000 0.00000 -0.12686 0.00000 -0.03446 34 2PY 0.00000 -0.03004 0.00000 0.00000 0.00000 35 2PZ 0.04006 0.00000 0.00000 -0.06909 0.00000 36 3S 0.87127 0.00000 0.00000 2.26330 0.00000 37 3PX 0.00000 0.00000 -0.08424 0.00000 -0.00764 38 3PY 0.00000 -0.14079 0.00000 0.00000 0.00000 39 3PZ -0.70734 0.00000 0.00000 -0.20808 0.00000 40 4XX -0.04037 0.00000 0.00000 -0.05684 0.00000 41 4YY -0.21852 0.00000 0.00000 -0.30037 0.00000 42 4ZZ 0.25144 0.00000 0.00000 0.29443 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.02501 0.00000 -0.07747 45 4YZ 0.00000 -0.04822 0.00000 0.00000 0.00000 46 4 C 1S 0.01016 -0.01487 0.00000 -0.00715 0.00000 47 2S 0.11920 -0.18405 0.00000 0.13345 0.00000 48 2PX 0.00000 0.00000 -0.06666 0.00000 -0.02887 49 2PY 0.09261 -0.00544 0.00000 0.08329 0.00000 50 2PZ 0.09992 0.04573 0.00000 0.09475 0.00000 51 3S -0.98812 1.13814 0.00000 0.03402 0.00000 52 3PX 0.00000 0.00000 -0.10404 0.00000 -0.04867 53 3PY -0.32259 -0.30675 0.00000 -1.03082 0.00000 54 3PZ 0.28594 -0.75857 0.00000 -1.01455 0.00000 55 4XX -0.02454 -0.08077 0.00000 -0.02884 0.00000 56 4YY -0.00818 0.06270 0.00000 -0.09212 0.00000 57 4ZZ -0.00448 0.01076 0.00000 0.15819 0.00000 58 4XY 0.00000 0.00000 0.30472 0.00000 0.11936 59 4XZ 0.00000 0.00000 0.43883 0.00000 0.01596 60 4YZ 0.03647 -0.07559 0.00000 0.14174 0.00000 61 5 C 1S 0.02927 -0.03217 0.00000 -0.01763 0.00000 62 2S 0.24217 -0.07865 0.00000 -0.07270 0.00000 63 2PX 0.00000 0.00000 0.05157 0.00000 -0.05019 64 2PY -0.14651 0.09609 0.00000 0.11798 0.00000 65 2PZ 0.03601 -0.06468 0.00000 -0.19373 0.00000 66 3S -0.73213 0.41524 0.00000 0.04076 0.00000 67 3PX 0.00000 0.00000 0.12476 0.00000 -0.01554 68 3PY -0.60021 1.02931 0.00000 0.92642 0.00000 69 3PZ 0.71332 -1.45329 0.00000 -0.87244 0.00000 70 4XX 0.34389 -0.31479 0.00000 -0.18455 0.00000 71 4YY -0.41440 0.24809 0.00000 0.19252 0.00000 72 4ZZ 0.15944 0.09327 0.00000 -0.00455 0.00000 73 4XY 0.00000 0.00000 -0.14902 0.00000 0.11467 74 4XZ 0.00000 0.00000 0.48679 0.00000 0.17015 75 4YZ 0.01216 -0.33642 0.00000 -0.39107 0.00000 76 6 H 1S 0.19304 -0.01085 0.00000 0.13378 0.00000 77 2S -0.17703 -0.17267 0.00000 0.06415 0.00000 78 3PX 0.00000 0.00000 -0.09354 0.00000 0.34950 79 3PY 0.03471 -0.25316 0.00000 0.05423 0.00000 80 3PZ -0.44262 -0.48266 0.00000 0.01663 0.00000 81 7 H 1S 0.00872 0.12036 0.00000 0.02617 0.00000 82 2S -0.10119 -0.05751 0.00000 -0.17527 0.00000 83 3PX 0.00000 0.00000 0.21485 0.00000 0.21803 84 3PY -0.04050 0.07491 0.00000 -0.15533 0.00000 85 3PZ 0.00643 -0.07695 0.00000 0.45425 0.00000 86 8 H 1S -0.09717 0.00000 0.00000 -0.29886 0.00000 87 2S 0.31792 0.00000 0.00000 0.10194 0.00000 88 3PX 0.00000 0.00000 0.30826 0.00000 0.16930 89 3PY 0.00000 -0.11203 0.00000 0.00000 0.00000 90 3PZ -0.13523 0.00000 0.00000 -0.16766 0.00000 91 9 H 1S 0.00872 -0.12036 0.00000 0.02617 0.00000 92 2S -0.10119 0.05751 0.00000 -0.17527 0.00000 93 3PX 0.00000 0.00000 0.21485 0.00000 0.21803 94 3PY 0.04050 0.07491 0.00000 0.15533 0.00000 95 3PZ 0.00643 0.07695 0.00000 0.45425 0.00000 96 10 H 1S 0.19304 0.01085 0.00000 0.13378 0.00000 97 2S -0.17703 0.17267 0.00000 0.06415 0.00000 98 3PX 0.00000 0.00000 -0.09354 0.00000 0.34950 99 3PY -0.03471 -0.25316 0.00000 -0.05423 0.00000 100 3PZ -0.44262 0.48266 0.00000 0.01663 0.00000 101 11 H 1S -0.21180 0.00000 0.00000 -0.04606 0.00000 102 2S 0.16545 0.00000 0.00000 0.21440 0.00000 103 3PX 0.00000 0.00000 -0.28022 0.00000 0.80657 104 3PY 0.00000 0.08226 0.00000 0.00000 0.00000 105 3PZ 0.18889 0.00000 0.00000 0.08874 0.00000 106 12 B 1S -0.05979 0.00000 0.00000 0.03718 0.00000 107 2S 0.41346 0.00000 0.00000 -0.71698 0.00000 108 2PX 0.00000 0.00000 0.11058 0.00000 -0.05991 109 2PY 0.00000 0.83612 0.00000 0.00000 0.00000 110 2PZ 0.41494 0.00000 0.00000 -0.37866 0.00000 111 3S 1.88076 0.00000 0.00000 -1.69772 0.00000 112 3PX 0.00000 0.00000 -0.00723 0.00000 -0.06795 113 3PY 0.00000 1.39415 0.00000 0.00000 0.00000 114 3PZ 0.52739 0.00000 0.00000 -0.23357 0.00000 115 4XX -0.52082 0.00000 0.00000 0.40245 0.00000 116 4YY 0.05021 0.00000 0.00000 -0.53241 0.00000 117 4ZZ 0.19729 0.00000 0.00000 0.19249 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 -0.06064 0.00000 0.38626 120 4YZ 0.00000 0.59773 0.00000 0.00000 0.00000 91 92 93 94 95 (B2)--V (B1)--V (B2)--V (A2)--V (A1)--V Eigenvalues -- 2.53654 2.58795 2.59188 2.60334 2.66648 1 1 C 1S -0.03609 0.00000 0.00602 0.00000 0.02907 2 2S -0.51025 0.00000 0.01889 0.00000 0.09697 3 2PX 0.00000 -0.02320 0.00000 -0.04383 0.00000 4 2PY -0.09931 0.00000 -0.02527 0.00000 0.04821 5 2PZ -0.00920 0.00000 -0.02787 0.00000 0.00512 6 3S 1.91263 0.00000 -0.18805 0.00000 -0.74992 7 3PX 0.00000 -0.06992 0.00000 -0.05873 0.00000 8 3PY -0.76246 0.00000 -0.02950 0.00000 -0.06010 9 3PZ -0.06771 0.00000 0.20135 0.00000 -0.53745 10 4XX -0.36036 0.00000 0.05425 0.00000 0.23655 11 4YY 0.43115 0.00000 -0.09975 0.00000 -0.16516 12 4ZZ -0.08349 0.00000 -0.00662 0.00000 -0.09927 13 4XY 0.00000 -0.10756 0.00000 -0.28483 0.00000 14 4XZ 0.00000 -0.25484 0.00000 0.07213 0.00000 15 4YZ -0.05549 0.00000 -0.23106 0.00000 -0.19382 16 2 C 1S 0.00796 0.00000 0.01984 0.00000 0.02887 17 2S 0.29445 0.00000 0.18788 0.00000 0.13770 18 2PX 0.00000 -0.02382 0.00000 -0.03233 0.00000 19 2PY 0.02942 0.00000 0.09878 0.00000 0.33300 20 2PZ 0.02869 0.00000 -0.06084 0.00000 -0.21285 21 3S -0.78622 0.00000 -1.29139 0.00000 -1.23422 22 3PX 0.00000 -0.00658 0.00000 -0.05194 0.00000 23 3PY 0.36481 0.00000 0.37574 0.00000 1.30903 24 3PZ 0.44330 0.00000 -0.23876 0.00000 -0.46376 25 4XX 0.11749 0.00000 0.16008 0.00000 0.24969 26 4YY -0.07297 0.00000 -0.27438 0.00000 -0.50202 27 4ZZ 0.02874 0.00000 0.12255 0.00000 0.25361 28 4XY 0.00000 -0.10017 0.00000 -0.31961 0.00000 29 4XZ 0.00000 -0.38837 0.00000 -0.13455 0.00000 30 4YZ -0.30144 0.00000 0.04009 0.00000 0.21015 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 -0.09294 32 2S 0.00000 0.00000 0.00000 0.00000 -0.28393 33 2PX 0.00000 -0.01494 0.00000 0.00000 0.00000 34 2PY -0.13956 0.00000 0.08959 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.34596 36 3S 0.00000 0.00000 0.00000 0.00000 3.62632 37 3PX 0.00000 -0.05159 0.00000 0.00000 0.00000 38 3PY 0.12280 0.00000 1.33317 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -1.61513 40 4XX 0.00000 0.00000 0.00000 0.00000 -0.76842 41 4YY 0.00000 0.00000 0.00000 0.00000 0.48702 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.25417 43 4XY 0.00000 0.00000 0.00000 -0.13328 0.00000 44 4XZ 0.00000 -0.38989 0.00000 0.00000 0.00000 45 4YZ 0.07496 0.00000 -0.07059 0.00000 0.00000 46 4 C 1S -0.00796 0.00000 -0.01984 0.00000 0.02887 47 2S -0.29445 0.00000 -0.18788 0.00000 0.13770 48 2PX 0.00000 -0.02382 0.00000 0.03233 0.00000 49 2PY 0.02942 0.00000 0.09878 0.00000 -0.33300 50 2PZ -0.02869 0.00000 0.06084 0.00000 -0.21285 51 3S 0.78622 0.00000 1.29139 0.00000 -1.23422 52 3PX 0.00000 -0.00658 0.00000 0.05194 0.00000 53 3PY 0.36481 0.00000 0.37574 0.00000 -1.30903 54 3PZ -0.44330 0.00000 0.23876 0.00000 -0.46376 55 4XX -0.11749 0.00000 -0.16008 0.00000 0.24969 56 4YY 0.07297 0.00000 0.27438 0.00000 -0.50202 57 4ZZ -0.02874 0.00000 -0.12255 0.00000 0.25361 58 4XY 0.00000 0.10017 0.00000 -0.31961 0.00000 59 4XZ 0.00000 -0.38837 0.00000 0.13455 0.00000 60 4YZ -0.30144 0.00000 0.04009 0.00000 -0.21015 61 5 C 1S 0.03609 0.00000 -0.00602 0.00000 0.02907 62 2S 0.51025 0.00000 -0.01889 0.00000 0.09697 63 2PX 0.00000 -0.02320 0.00000 0.04383 0.00000 64 2PY -0.09931 0.00000 -0.02527 0.00000 -0.04821 65 2PZ 0.00920 0.00000 0.02787 0.00000 0.00512 66 3S -1.91263 0.00000 0.18805 0.00000 -0.74992 67 3PX 0.00000 -0.06992 0.00000 0.05873 0.00000 68 3PY -0.76246 0.00000 -0.02950 0.00000 0.06010 69 3PZ 0.06771 0.00000 -0.20135 0.00000 -0.53745 70 4XX 0.36036 0.00000 -0.05425 0.00000 0.23655 71 4YY -0.43115 0.00000 0.09975 0.00000 -0.16516 72 4ZZ 0.08349 0.00000 0.00662 0.00000 -0.09927 73 4XY 0.00000 0.10756 0.00000 -0.28483 0.00000 74 4XZ 0.00000 -0.25484 0.00000 -0.07213 0.00000 75 4YZ -0.05549 0.00000 -0.23106 0.00000 0.19382 76 6 H 1S -0.26035 0.00000 -0.00032 0.00000 0.03914 77 2S 0.36133 0.00000 0.06810 0.00000 -0.04081 78 3PX 0.00000 0.07949 0.00000 0.47308 0.00000 79 3PY -0.21548 0.00000 0.03588 0.00000 0.09860 80 3PZ 0.02276 0.00000 0.28622 0.00000 0.28799 81 7 H 1S 0.13367 0.00000 0.13200 0.00000 0.00641 82 2S -0.29859 0.00000 -0.07451 0.00000 -0.27789 83 3PX 0.00000 0.41412 0.00000 0.50053 0.00000 84 3PY 0.22249 0.00000 0.23953 0.00000 0.12769 85 3PZ 0.08022 0.00000 -0.24247 0.00000 0.07563 86 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.12925 87 2S 0.00000 0.00000 0.00000 0.00000 0.51695 88 3PX 0.00000 0.55642 0.00000 0.00000 0.00000 89 3PY -0.09571 0.00000 -0.64680 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 -0.20733 91 9 H 1S -0.13367 0.00000 -0.13200 0.00000 0.00641 92 2S 0.29859 0.00000 0.07451 0.00000 -0.27789 93 3PX 0.00000 0.41412 0.00000 -0.50053 0.00000 94 3PY 0.22249 0.00000 0.23953 0.00000 -0.12769 95 3PZ -0.08022 0.00000 0.24247 0.00000 0.07563 96 10 H 1S 0.26035 0.00000 0.00032 0.00000 0.03914 97 2S -0.36133 0.00000 -0.06810 0.00000 -0.04081 98 3PX 0.00000 0.07949 0.00000 -0.47308 0.00000 99 3PY -0.21548 0.00000 0.03588 0.00000 -0.09860 100 3PZ -0.02276 0.00000 -0.28622 0.00000 0.28799 101 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00972 102 2S 0.00000 0.00000 0.00000 0.00000 0.33316 103 3PX 0.00000 -0.32266 0.00000 0.00000 0.00000 104 3PY 0.45066 0.00000 -0.40108 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.06520 106 12 B 1S 0.00000 0.00000 0.00000 0.00000 -0.02537 107 2S 0.00000 0.00000 0.00000 0.00000 -0.01022 108 2PX 0.00000 -0.02516 0.00000 0.00000 0.00000 109 2PY -0.38405 0.00000 0.15772 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.18953 111 3S 0.00000 0.00000 0.00000 0.00000 0.03865 112 3PX 0.00000 0.06507 0.00000 0.00000 0.00000 113 3PY -1.09206 0.00000 0.35365 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.55673 115 4XX 0.00000 0.00000 0.00000 0.00000 -0.13587 116 4YY 0.00000 0.00000 0.00000 0.00000 0.09818 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.12742 118 4XY 0.00000 0.00000 0.00000 -0.06524 0.00000 119 4XZ 0.00000 -0.20571 0.00000 0.00000 0.00000 120 4YZ -0.23753 0.00000 -0.04732 0.00000 0.00000 96 97 98 99 100 (B2)--V (A1)--V (B1)--V (B2)--V (A2)--V Eigenvalues -- 2.66849 2.67680 2.73908 2.74837 2.77917 1 1 C 1S -0.00253 0.05593 0.00000 0.04276 0.00000 2 2S 0.09086 0.51989 0.00000 -0.15226 0.00000 3 2PX 0.00000 0.00000 0.00475 0.00000 -0.01555 4 2PY -0.06315 0.05723 0.00000 0.14303 0.00000 5 2PZ 0.11437 -0.23904 0.00000 -0.13286 0.00000 6 3S -0.69907 -3.90861 0.00000 -1.68695 0.00000 7 3PX 0.00000 0.00000 0.08151 0.00000 -0.07453 8 3PY -0.67004 0.94596 0.00000 -0.41372 0.00000 9 3PZ -0.32760 -1.99451 0.00000 -2.33589 0.00000 10 4XX -0.05908 0.34440 0.00000 0.34771 0.00000 11 4YY -0.01068 -0.02891 0.00000 0.15652 0.00000 12 4ZZ 0.06393 -0.33841 0.00000 -0.42492 0.00000 13 4XY 0.00000 0.00000 0.36115 0.00000 -0.42517 14 4XZ 0.00000 0.00000 -0.10535 0.00000 0.04663 15 4YZ -0.08136 0.18775 0.00000 0.16366 0.00000 16 2 C 1S 0.05603 -0.05502 0.00000 -0.01488 0.00000 17 2S 0.08771 -0.37648 0.00000 -0.02032 0.00000 18 2PX 0.00000 0.00000 -0.00017 0.00000 -0.01213 19 2PY 0.22820 -0.11175 0.00000 -0.00057 0.00000 20 2PZ -0.00527 -0.27257 0.00000 -0.28740 0.00000 21 3S -2.08371 4.11928 0.00000 0.39735 0.00000 22 3PX 0.00000 0.00000 0.00338 0.00000 0.05244 23 3PY 1.61445 -1.10078 0.00000 0.98373 0.00000 24 3PZ -1.54233 -1.96006 0.00000 -2.85843 0.00000 25 4XX 0.45426 -0.37966 0.00000 -0.11641 0.00000 26 4YY -0.24823 0.02461 0.00000 -0.24849 0.00000 27 4ZZ -0.20743 0.30482 0.00000 0.40338 0.00000 28 4XY 0.00000 0.00000 0.18046 0.00000 0.43508 29 4XZ 0.00000 0.00000 0.01659 0.00000 0.02644 30 4YZ 0.14959 0.18695 0.00000 0.19536 0.00000 31 3 C 1S 0.00000 0.01666 0.00000 0.00000 0.00000 32 2S 0.00000 0.43816 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 -0.00961 0.00000 0.00000 34 2PY 0.43236 0.00000 0.00000 0.09744 0.00000 35 2PZ 0.00000 0.13043 0.00000 0.00000 0.00000 36 3S 0.00000 -2.21160 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.05267 0.00000 0.00000 38 3PY 2.93549 0.00000 0.00000 2.94448 0.00000 39 3PZ 0.00000 2.05103 0.00000 0.00000 0.00000 40 4XX 0.00000 0.07534 0.00000 0.00000 0.00000 41 4YY 0.00000 0.15556 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.22644 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.33767 44 4XZ 0.00000 0.00000 -0.48003 0.00000 0.00000 45 4YZ -0.74164 0.00000 0.00000 -0.04378 0.00000 46 4 C 1S -0.05603 -0.05502 0.00000 0.01488 0.00000 47 2S -0.08771 -0.37648 0.00000 0.02032 0.00000 48 2PX 0.00000 0.00000 -0.00017 0.00000 0.01213 49 2PY 0.22820 0.11175 0.00000 -0.00057 0.00000 50 2PZ 0.00527 -0.27257 0.00000 0.28740 0.00000 51 3S 2.08371 4.11928 0.00000 -0.39735 0.00000 52 3PX 0.00000 0.00000 0.00338 0.00000 -0.05244 53 3PY 1.61445 1.10078 0.00000 0.98373 0.00000 54 3PZ 1.54233 -1.96006 0.00000 2.85843 0.00000 55 4XX -0.45426 -0.37966 0.00000 0.11641 0.00000 56 4YY 0.24823 0.02461 0.00000 0.24849 0.00000 57 4ZZ 0.20743 0.30482 0.00000 -0.40338 0.00000 58 4XY 0.00000 0.00000 -0.18046 0.00000 0.43508 59 4XZ 0.00000 0.00000 0.01659 0.00000 -0.02644 60 4YZ 0.14959 -0.18695 0.00000 0.19536 0.00000 61 5 C 1S 0.00253 0.05593 0.00000 -0.04276 0.00000 62 2S -0.09086 0.51989 0.00000 0.15226 0.00000 63 2PX 0.00000 0.00000 0.00475 0.00000 0.01555 64 2PY -0.06315 -0.05723 0.00000 0.14303 0.00000 65 2PZ -0.11437 -0.23904 0.00000 0.13286 0.00000 66 3S 0.69907 -3.90861 0.00000 1.68695 0.00000 67 3PX 0.00000 0.00000 0.08151 0.00000 0.07453 68 3PY -0.67004 -0.94596 0.00000 -0.41372 0.00000 69 3PZ 0.32760 -1.99451 0.00000 2.33589 0.00000 70 4XX 0.05908 0.34440 0.00000 -0.34771 0.00000 71 4YY 0.01068 -0.02891 0.00000 -0.15652 0.00000 72 4ZZ -0.06393 -0.33841 0.00000 0.42492 0.00000 73 4XY 0.00000 0.00000 -0.36115 0.00000 -0.42517 74 4XZ 0.00000 0.00000 -0.10535 0.00000 -0.04663 75 4YZ -0.08136 -0.18775 0.00000 0.16366 0.00000 76 6 H 1S 0.10381 0.08465 0.00000 0.03333 0.00000 77 2S 0.22458 -0.40005 0.00000 -0.11814 0.00000 78 3PX 0.00000 0.00000 -0.43822 0.00000 0.45076 79 3PY -0.10462 0.25586 0.00000 0.09005 0.00000 80 3PZ 0.02144 0.17760 0.00000 0.06158 0.00000 81 7 H 1S 0.12763 -0.09216 0.00000 0.06181 0.00000 82 2S -0.17371 0.58375 0.00000 0.26568 0.00000 83 3PX 0.00000 0.00000 -0.16314 0.00000 -0.37947 84 3PY -0.23573 -0.28016 0.00000 -0.21879 0.00000 85 3PZ 0.45621 -0.04072 0.00000 0.12327 0.00000 86 8 H 1S 0.00000 -0.07434 0.00000 0.00000 0.00000 87 2S 0.00000 -0.65471 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.52117 0.00000 0.00000 89 3PY -0.07946 0.00000 0.00000 -0.53961 0.00000 90 3PZ 0.00000 0.27950 0.00000 0.00000 0.00000 91 9 H 1S -0.12763 -0.09216 0.00000 -0.06181 0.00000 92 2S 0.17371 0.58375 0.00000 -0.26568 0.00000 93 3PX 0.00000 0.00000 -0.16314 0.00000 0.37947 94 3PY -0.23573 0.28016 0.00000 -0.21879 0.00000 95 3PZ -0.45621 -0.04072 0.00000 -0.12327 0.00000 96 10 H 1S -0.10381 0.08465 0.00000 -0.03333 0.00000 97 2S -0.22458 -0.40005 0.00000 0.11814 0.00000 98 3PX 0.00000 0.00000 -0.43822 0.00000 -0.45076 99 3PY -0.10462 -0.25586 0.00000 0.09005 0.00000 100 3PZ -0.02144 0.17760 0.00000 -0.06158 0.00000 101 11 H 1S 0.00000 -0.02381 0.00000 0.00000 0.00000 102 2S 0.00000 0.84645 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.37370 0.00000 0.00000 104 3PY -0.20709 0.00000 0.00000 0.53484 0.00000 105 3PZ 0.00000 0.19029 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 0.00395 0.00000 0.00000 0.00000 107 2S 0.00000 0.20466 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.03178 0.00000 0.00000 109 2PY -0.08541 0.00000 0.00000 -0.12932 0.00000 110 2PZ 0.00000 0.26471 0.00000 0.00000 0.00000 111 3S 0.00000 0.77737 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 -0.08029 0.00000 0.00000 113 3PY -0.07663 0.00000 0.00000 -1.46795 0.00000 114 3PZ 0.00000 1.66366 0.00000 0.00000 0.00000 115 4XX 0.00000 -0.02050 0.00000 0.00000 0.00000 116 4YY 0.00000 -0.25804 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.11929 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 -0.16393 119 4XZ 0.00000 0.00000 0.32111 0.00000 0.00000 120 4YZ -0.12163 0.00000 0.00000 0.28834 0.00000 101 102 103 104 105 (A2)--V (A1)--V (B1)--V (B2)--V (B2)--V Eigenvalues -- 2.81020 2.88084 2.91980 2.93107 3.13327 1 1 C 1S 0.00000 0.04817 0.00000 -0.05739 0.03458 2 2S 0.00000 0.09106 0.00000 -0.20090 -0.22301 3 2PX 0.03679 0.00000 -0.03478 0.00000 0.00000 4 2PY 0.00000 -0.05325 0.00000 0.18660 0.13805 5 2PZ 0.00000 0.06587 0.00000 0.26141 0.05731 6 3S 0.00000 -1.33904 0.00000 2.01595 -0.59225 7 3PX 0.00272 0.00000 0.10364 0.00000 0.00000 8 3PY 0.00000 0.07063 0.00000 -0.25972 0.15428 9 3PZ 0.00000 -0.12175 0.00000 0.90104 -0.79719 10 4XX 0.00000 0.33349 0.00000 -0.40612 0.21715 11 4YY 0.00000 0.22665 0.00000 -0.22525 -0.28907 12 4ZZ 0.00000 -0.52016 0.00000 0.56639 0.14708 13 4XY 0.02576 0.00000 0.33247 0.00000 0.00000 14 4XZ 0.49905 0.00000 -0.17569 0.00000 0.00000 15 4YZ 0.00000 -0.05620 0.00000 0.09235 -0.37092 16 2 C 1S 0.00000 0.00451 0.00000 0.06736 -0.03790 17 2S 0.00000 0.19504 0.00000 0.00335 -0.25189 18 2PX 0.01049 0.00000 0.04038 0.00000 0.00000 19 2PY 0.00000 0.09093 0.00000 -0.04346 0.25808 20 2PZ 0.00000 -0.29676 0.00000 0.19368 -0.01049 21 3S 0.00000 -0.62800 0.00000 -1.93233 1.69497 22 3PX 0.02650 0.00000 -0.11048 0.00000 0.00000 23 3PY 0.00000 0.74809 0.00000 0.28690 -0.18755 24 3PZ 0.00000 -0.52003 0.00000 1.01278 -0.25074 25 4XX 0.00000 -0.00798 0.00000 0.45641 -0.20733 26 4YY 0.00000 0.01754 0.00000 -0.10263 -0.18213 27 4ZZ 0.00000 0.00565 0.00000 -0.33719 0.21822 28 4XY -0.17171 0.00000 -0.38066 0.00000 0.00000 29 4XZ 0.59154 0.00000 -0.22037 0.00000 0.00000 30 4YZ 0.00000 -0.00150 0.00000 0.30923 -0.04332 31 3 C 1S 0.00000 -0.04745 0.00000 0.00000 0.00000 32 2S 0.00000 -0.26204 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 -0.03756 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.37846 0.02250 35 2PZ 0.00000 0.08666 0.00000 0.00000 0.00000 36 3S 0.00000 2.32309 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.11446 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.02603 -0.51702 39 3PZ 0.00000 -0.71173 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.30027 0.00000 0.00000 0.00000 41 4YY 0.00000 0.31360 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.04963 0.00000 0.00000 0.00000 43 4XY -0.58169 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.47697 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.17530 -0.56902 46 4 C 1S 0.00000 0.00451 0.00000 -0.06736 0.03790 47 2S 0.00000 0.19504 0.00000 -0.00335 0.25189 48 2PX -0.01049 0.00000 0.04038 0.00000 0.00000 49 2PY 0.00000 -0.09093 0.00000 -0.04346 0.25808 50 2PZ 0.00000 -0.29676 0.00000 -0.19368 0.01049 51 3S 0.00000 -0.62800 0.00000 1.93233 -1.69497 52 3PX -0.02650 0.00000 -0.11048 0.00000 0.00000 53 3PY 0.00000 -0.74809 0.00000 0.28690 -0.18755 54 3PZ 0.00000 -0.52003 0.00000 -1.01278 0.25074 55 4XX 0.00000 -0.00798 0.00000 -0.45641 0.20733 56 4YY 0.00000 0.01754 0.00000 0.10263 0.18213 57 4ZZ 0.00000 0.00565 0.00000 0.33719 -0.21822 58 4XY -0.17171 0.00000 0.38066 0.00000 0.00000 59 4XZ -0.59154 0.00000 -0.22037 0.00000 0.00000 60 4YZ 0.00000 0.00150 0.00000 0.30923 -0.04332 61 5 C 1S 0.00000 0.04817 0.00000 0.05739 -0.03458 62 2S 0.00000 0.09106 0.00000 0.20090 0.22301 63 2PX -0.03679 0.00000 -0.03478 0.00000 0.00000 64 2PY 0.00000 0.05325 0.00000 0.18660 0.13805 65 2PZ 0.00000 0.06587 0.00000 -0.26141 -0.05731 66 3S 0.00000 -1.33904 0.00000 -2.01595 0.59225 67 3PX -0.00272 0.00000 0.10364 0.00000 0.00000 68 3PY 0.00000 -0.07063 0.00000 -0.25972 0.15428 69 3PZ 0.00000 -0.12175 0.00000 -0.90104 0.79719 70 4XX 0.00000 0.33349 0.00000 0.40612 -0.21715 71 4YY 0.00000 0.22665 0.00000 0.22525 0.28907 72 4ZZ 0.00000 -0.52016 0.00000 -0.56639 -0.14708 73 4XY 0.02576 0.00000 -0.33247 0.00000 0.00000 74 4XZ -0.49905 0.00000 -0.17569 0.00000 0.00000 75 4YZ 0.00000 0.05620 0.00000 0.09235 -0.37092 76 6 H 1S 0.00000 0.05285 0.00000 -0.02749 -0.02416 77 2S 0.00000 0.17888 0.00000 -0.03209 -0.07467 78 3PX 0.13745 0.00000 -0.33821 0.00000 0.00000 79 3PY 0.00000 -0.32616 0.00000 0.10337 0.10489 80 3PZ 0.00000 -0.22193 0.00000 -0.07413 0.38272 81 7 H 1S 0.00000 -0.00698 0.00000 0.01669 -0.09037 82 2S 0.00000 -0.06369 0.00000 -0.07150 -0.11786 83 3PX -0.18277 0.00000 0.38372 0.00000 0.00000 84 3PY 0.00000 -0.21534 0.00000 0.00491 0.15776 85 3PZ 0.00000 0.32337 0.00000 -0.27345 0.03437 86 8 H 1S 0.00000 -0.07081 0.00000 0.00000 0.00000 87 2S 0.00000 0.05946 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 -0.42064 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 -0.13661 0.49838 90 3PZ 0.00000 0.11869 0.00000 0.00000 0.00000 91 9 H 1S 0.00000 -0.00698 0.00000 -0.01669 0.09037 92 2S 0.00000 -0.06369 0.00000 0.07150 0.11786 93 3PX 0.18277 0.00000 0.38372 0.00000 0.00000 94 3PY 0.00000 0.21534 0.00000 0.00491 0.15776 95 3PZ 0.00000 0.32337 0.00000 0.27345 -0.03437 96 10 H 1S 0.00000 0.05285 0.00000 0.02749 0.02416 97 2S 0.00000 0.17888 0.00000 0.03209 0.07467 98 3PX -0.13745 0.00000 -0.33821 0.00000 0.00000 99 3PY 0.00000 0.32616 0.00000 0.10337 0.10489 100 3PZ 0.00000 -0.22193 0.00000 0.07413 -0.38272 101 11 H 1S 0.00000 0.02575 0.00000 0.00000 0.00000 102 2S 0.00000 -0.12079 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.19503 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.43927 0.36387 105 3PZ 0.00000 -0.23929 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 -0.06743 0.00000 0.00000 0.00000 107 2S 0.00000 0.34463 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.04005 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 -0.15890 0.38448 110 2PZ 0.00000 -0.10198 0.00000 0.00000 0.00000 111 3S 0.00000 1.03480 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 -0.08406 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00973 -0.49275 114 3PZ 0.00000 0.40236 0.00000 0.00000 0.00000 115 4XX 0.00000 -0.38071 0.00000 0.00000 0.00000 116 4YY 0.00000 0.28457 0.00000 0.00000 0.00000 117 4ZZ 0.00000 -0.29832 0.00000 0.00000 0.00000 118 4XY 0.24900 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.20878 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.35110 0.64818 106 107 108 109 110 (A1)--V (A1)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 3.19470 3.24202 3.31687 3.41497 3.42256 1 1 C 1S -0.02169 0.05162 0.05038 -0.01963 -0.01714 2 2S 0.26976 0.37359 -0.18819 0.27406 0.16004 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.08022 -0.01988 -0.20378 0.34750 0.10679 5 2PZ 0.29990 -0.11113 0.15304 0.02993 -0.02584 6 3S 0.14646 -3.04500 -1.22731 -0.09565 -0.04597 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.10235 0.93485 0.02825 0.16058 0.11805 9 3PZ -0.01021 -1.03872 -0.29185 -0.40201 -0.05965 10 4XX -0.13603 0.25592 0.26063 -0.12962 -0.09437 11 4YY -0.31968 -0.14022 -0.17525 0.13423 0.09223 12 4ZZ 0.43481 -0.12843 0.02990 0.03721 -0.08300 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.33478 -0.36214 -0.02588 -0.37885 -0.03660 16 2 C 1S 0.04027 -0.09955 -0.04203 -0.02238 -0.03672 17 2S -0.13352 -0.01953 0.00592 0.26385 0.31000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.01288 -0.02969 0.01800 0.19432 0.27433 20 2PZ 0.15370 0.14066 0.11155 0.26634 0.20214 21 3S -0.98519 3.84446 1.49144 0.10895 0.40606 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.56195 -1.27478 -0.42374 0.48316 0.18290 24 3PZ -0.12115 -0.99824 -0.31774 -0.31815 0.11561 25 4XX 0.25156 -0.53559 -0.23760 -0.14535 -0.20725 26 4YY 0.42286 0.18853 0.13404 0.44517 0.17293 27 4ZZ -0.63372 0.10139 -0.01267 -0.26532 -0.01964 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.12043 -0.35899 -0.13265 0.19886 0.36861 31 3 C 1S -0.05851 0.09563 0.04260 0.00000 -0.04284 32 2S -0.18838 0.00163 0.02535 0.00000 0.43216 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 -0.08964 0.00000 35 2PZ 0.24357 0.01186 0.09139 0.00000 0.44991 36 3S 2.03564 -3.60051 -1.42001 0.00000 0.27947 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.59535 0.00000 39 3PZ -0.46025 1.90345 0.84439 0.00000 0.42120 40 4XX -0.33105 0.52400 0.21692 0.00000 -0.26145 41 4YY 0.22475 -0.47868 -0.19788 0.00000 -0.31434 42 4ZZ -0.15268 -0.00119 0.06504 0.00000 0.54918 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.33212 0.00000 46 4 C 1S 0.04027 -0.09955 -0.04203 0.02238 -0.03672 47 2S -0.13352 -0.01953 0.00592 -0.26385 0.31000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.01288 0.02969 -0.01800 0.19432 -0.27433 50 2PZ 0.15370 0.14066 0.11155 -0.26634 0.20214 51 3S -0.98519 3.84446 1.49144 -0.10895 0.40606 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.56195 1.27478 0.42374 0.48316 -0.18290 54 3PZ -0.12115 -0.99824 -0.31774 0.31815 0.11561 55 4XX 0.25156 -0.53559 -0.23760 0.14535 -0.20725 56 4YY 0.42286 0.18853 0.13404 -0.44517 0.17293 57 4ZZ -0.63372 0.10139 -0.01267 0.26532 -0.01964 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.12043 0.35899 0.13265 0.19886 -0.36861 61 5 C 1S -0.02169 0.05162 0.05038 0.01963 -0.01714 62 2S 0.26976 0.37359 -0.18819 -0.27406 0.16004 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY -0.08022 0.01988 0.20378 0.34750 -0.10679 65 2PZ 0.29990 -0.11113 0.15304 -0.02993 -0.02584 66 3S 0.14646 -3.04500 -1.22731 0.09565 -0.04597 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.10235 -0.93485 -0.02825 0.16058 -0.11805 69 3PZ -0.01021 -1.03872 -0.29185 0.40201 -0.05965 70 4XX -0.13603 0.25592 0.26063 0.12962 -0.09437 71 4YY -0.31968 -0.14022 -0.17525 -0.13423 0.09223 72 4ZZ 0.43481 -0.12843 0.02990 -0.03721 -0.08300 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.33478 0.36214 0.02588 -0.37885 0.03660 76 6 H 1S -0.02881 -0.03050 0.23128 -0.32203 -0.11789 77 2S -0.04949 -0.14749 0.29708 -0.31943 -0.12004 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.22139 0.12255 -0.44084 0.59231 0.18300 80 3PZ 0.15768 0.26425 0.26942 -0.15888 -0.12806 81 7 H 1S 0.01799 -0.05395 -0.06429 -0.33930 -0.38997 82 2S -0.01881 0.11360 -0.01993 -0.31644 -0.34846 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY -0.29799 0.15729 0.11177 0.41425 0.60621 85 3PZ 0.31531 0.20929 0.12319 0.50651 0.33236 86 8 H 1S -0.09586 0.03293 -0.05305 0.00000 -0.52871 87 2S -0.15476 -0.22760 -0.17968 0.00000 -0.48589 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 -0.25549 0.00000 90 3PZ 0.22486 -0.30015 0.02029 0.00000 0.91734 91 9 H 1S 0.01799 -0.05395 -0.06429 0.33930 -0.38997 92 2S -0.01881 0.11360 -0.01993 0.31644 -0.34846 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.29799 -0.15729 -0.11177 0.41425 -0.60621 95 3PZ 0.31531 0.20929 0.12319 -0.50651 0.33236 96 10 H 1S -0.02881 -0.03050 0.23128 0.32203 -0.11789 97 2S -0.04949 -0.14749 0.29708 0.31943 -0.12004 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY -0.22139 -0.12255 0.44084 0.59231 -0.18300 100 3PZ 0.15768 0.26425 0.26942 0.15888 -0.12806 101 11 H 1S -0.00788 -0.17185 0.46016 0.00000 0.01512 102 2S 0.13922 0.10610 0.65984 0.00000 0.14356 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.06202 0.00000 105 3PZ 0.05480 -0.50878 1.00434 0.00000 0.03623 106 12 B 1S 0.03852 -0.07825 0.04559 0.00000 -0.02447 107 2S -0.34404 1.05466 -0.29743 0.00000 0.12420 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.15318 0.00000 110 2PZ 0.18233 0.03768 0.65318 0.00000 0.01007 111 3S -0.21987 1.45414 -0.06838 0.00000 0.20226 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 -0.15317 0.00000 114 3PZ 0.07980 1.06663 0.56305 0.00000 0.28512 115 4XX 0.18314 -0.48444 0.23808 0.00000 -0.09190 116 4YY 0.23431 -0.19003 0.51721 0.00000 -0.07935 117 4ZZ 0.28314 0.07722 -0.62763 0.00000 -0.10007 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.20163 0.00000 111 112 113 114 115 (B2)--V (A1)--V (B2)--V (A1)--V (A1)--V Eigenvalues -- 3.50885 3.62024 3.66279 3.86816 4.07555 1 1 C 1S -0.03593 0.03254 -0.05154 -0.04804 0.06759 2 2S 0.12447 -0.30701 0.22906 -0.09709 -0.05422 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.11072 -0.34153 0.28978 -0.10848 -0.16486 5 2PZ -0.32403 0.07367 -0.18668 -0.01620 0.20308 6 3S 0.82135 0.13296 0.47290 1.56905 -1.34845 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.28082 -0.53492 0.29272 -1.05690 0.37145 9 3PZ 0.38664 0.22207 -0.20342 0.31160 -0.21710 10 4XX -0.19193 0.21042 -0.29096 -0.18436 0.29262 11 4YY 0.42788 -0.35315 0.29101 0.06499 -0.35755 12 4ZZ -0.42492 0.37187 -0.26556 0.15386 0.42742 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.15394 0.34175 -0.48201 0.26350 0.41869 16 2 C 1S -0.00802 0.03416 0.05557 0.03341 -0.08028 17 2S 0.10020 -0.12163 -0.28667 -0.01035 0.24941 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.30029 -0.18495 -0.28533 0.13227 0.22247 20 2PZ -0.21064 0.06490 -0.23769 0.05567 0.14636 21 3S 0.01922 -0.65451 -0.44060 -1.40742 1.39650 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.12698 0.23606 -0.28211 1.06244 -0.30425 24 3PZ 0.76792 0.02396 -0.22304 0.50462 -0.17880 25 4XX -0.05355 0.18051 0.31213 0.11005 -0.34307 26 4YY -0.42522 -0.08970 -0.16270 0.20307 0.09621 27 4ZZ 0.43268 0.04529 0.18235 -0.13758 -0.46528 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.43160 -0.19616 -0.57050 0.31283 0.59622 31 3 C 1S 0.00000 -0.05833 0.00000 0.03276 0.03524 32 2S 0.00000 0.24381 0.00000 -0.39223 0.03013 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.40422 0.00000 -0.17882 0.00000 0.00000 35 2PZ 0.00000 0.39716 0.00000 -0.23887 -0.28612 36 3S 0.00000 1.06178 0.00000 1.48296 -1.32090 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.70596 0.00000 0.11496 0.00000 0.00000 39 3PZ 0.00000 0.06311 0.00000 -1.13900 0.33984 40 4XX 0.00000 -0.32603 0.00000 0.19556 0.16262 41 4YY 0.00000 -0.46078 0.00000 0.56283 0.62332 42 4ZZ 0.00000 0.53489 0.00000 -0.29542 -0.57637 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.70718 0.00000 0.01743 0.00000 0.00000 46 4 C 1S 0.00802 0.03416 -0.05557 0.03341 -0.08028 47 2S -0.10020 -0.12163 0.28667 -0.01035 0.24941 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.30029 0.18495 -0.28533 -0.13227 -0.22247 50 2PZ 0.21064 0.06490 0.23769 0.05567 0.14636 51 3S -0.01922 -0.65451 0.44060 -1.40742 1.39650 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.12698 -0.23606 -0.28211 -1.06244 0.30425 54 3PZ -0.76792 0.02396 0.22304 0.50462 -0.17880 55 4XX 0.05355 0.18051 -0.31213 0.11005 -0.34307 56 4YY 0.42522 -0.08970 0.16270 0.20307 0.09621 57 4ZZ -0.43268 0.04529 -0.18235 -0.13758 -0.46528 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.43160 0.19616 -0.57050 -0.31283 -0.59622 61 5 C 1S 0.03593 0.03254 0.05154 -0.04804 0.06759 62 2S -0.12447 -0.30701 -0.22906 -0.09709 -0.05422 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.11072 0.34153 0.28978 0.10848 0.16486 65 2PZ 0.32403 0.07367 0.18668 -0.01620 0.20308 66 3S -0.82135 0.13296 -0.47290 1.56905 -1.34845 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.28082 0.53492 0.29272 1.05690 -0.37145 69 3PZ -0.38664 0.22207 0.20342 0.31160 -0.21710 70 4XX 0.19193 0.21042 0.29096 -0.18436 0.29262 71 4YY -0.42788 -0.35315 -0.29101 0.06499 -0.35755 72 4ZZ 0.42492 0.37187 0.26556 0.15386 0.42742 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.15394 -0.34175 -0.48201 -0.26350 -0.41869 76 6 H 1S -0.25394 0.41878 -0.44441 0.10172 0.33361 77 2S -0.25067 0.37123 -0.35575 0.24266 0.07033 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.25415 -0.50178 0.59766 -0.00525 -0.40558 80 3PZ -0.37440 0.31267 -0.16864 0.01603 0.14912 81 7 H 1S -0.17508 0.16519 0.45707 -0.24333 -0.33961 82 2S -0.19459 0.05865 0.38093 -0.35904 -0.11714 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.38185 -0.19744 -0.56943 0.15575 0.34269 85 3PZ -0.13716 -0.18744 -0.30198 0.16140 0.24323 86 8 H 1S 0.00000 -0.48160 0.00000 0.30499 0.37666 87 2S 0.00000 -0.34997 0.00000 0.40393 0.10261 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.33772 0.00000 0.05406 0.00000 0.00000 90 3PZ 0.00000 0.70366 0.00000 -0.35222 -0.44353 91 9 H 1S 0.17508 0.16519 -0.45707 -0.24333 -0.33961 92 2S 0.19459 0.05865 -0.38093 -0.35904 -0.11714 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.38185 0.19744 -0.56943 -0.15575 -0.34269 95 3PZ 0.13716 -0.18744 0.30198 0.16140 0.24323 96 10 H 1S 0.25394 0.41878 0.44441 0.10172 0.33361 97 2S 0.25067 0.37123 0.35575 0.24266 0.07033 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.25415 0.50178 0.59766 0.00525 0.40558 100 3PZ 0.37440 0.31267 0.16864 0.01603 0.14912 101 11 H 1S 0.00000 -0.21585 0.00000 0.29030 -0.38668 102 2S 0.00000 -0.39877 0.00000 -0.36209 0.05105 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY -0.15821 0.00000 -0.01395 0.00000 0.00000 105 3PZ 0.00000 -0.38966 0.00000 0.30720 -0.46218 106 12 B 1S 0.00000 -0.14828 0.00000 -0.42180 0.15537 107 2S 0.00000 1.08396 0.00000 3.43116 -1.37432 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY -0.19418 0.00000 0.12886 0.00000 0.00000 110 2PZ 0.00000 -0.28840 0.00000 -0.13808 -0.12673 111 3S 0.00000 -0.03227 0.00000 -0.88415 0.74236 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 0.19483 0.00000 -0.19068 0.00000 0.00000 114 3PZ 0.00000 -0.47117 0.00000 -0.90075 0.46115 115 4XX 0.00000 -0.65213 0.00000 -1.67431 0.59114 116 4YY 0.00000 -0.93490 0.00000 -2.14442 0.40487 117 4ZZ 0.00000 -0.10131 0.00000 -2.14208 1.37230 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ -0.36097 0.00000 0.02022 0.00000 0.00000 116 117 118 119 120 (A1)--V (B2)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 4.38386 4.41708 4.61103 4.68164 4.95135 1 1 C 1S -0.04460 -0.20137 -0.28314 -0.27600 0.22384 2 2S 0.08432 1.20173 1.42125 1.62330 -1.17569 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.01102 0.00921 -0.02406 -0.01811 0.02501 5 2PZ 0.08708 0.13608 0.05468 -0.05062 0.07338 6 3S 0.98503 0.34176 2.19938 1.40598 -2.26514 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.44913 -0.14202 -0.76840 -0.36658 0.64943 9 3PZ 0.23282 -0.39041 0.40524 -0.09792 -0.51772 10 4XX -0.14678 -0.77257 -1.00907 -0.99770 0.74489 11 4YY -0.07815 -0.86503 -1.18306 -1.26571 1.05565 12 4ZZ 0.02126 -0.66084 -0.98489 -1.29636 1.06190 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00010 0.00633 0.07109 0.06469 -0.08505 16 2 C 1S -0.20963 -0.28115 -0.13458 0.18939 -0.20007 17 2S 1.47829 1.66946 0.94384 -1.17688 1.13466 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.15654 -0.00132 0.05094 0.03265 0.05213 20 2PZ 0.04794 -0.08818 -0.15892 -0.10510 0.02982 21 3S -0.44514 1.06597 -0.18659 -1.01016 2.35222 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.38467 -0.15992 0.09577 0.31545 -0.72213 24 3PZ 0.21590 -0.35655 0.37319 0.03806 -0.54450 25 4XX -0.79918 -1.06523 -0.48629 0.68084 -0.68167 26 4YY -0.85238 -1.20002 -0.79720 0.87348 -1.04200 27 4ZZ -0.91459 -1.05452 -0.52792 1.02888 -1.05877 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.16809 -0.06872 0.01475 0.04619 0.00625 31 3 C 1S -0.35969 0.00000 0.21866 0.00000 0.23005 32 2S 2.15094 0.00000 -1.36609 0.00000 -1.32548 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.17883 0.00000 -0.14921 0.00000 35 2PZ -0.12099 0.00000 -0.04511 0.00000 -0.03154 36 3S 1.61172 0.00000 -0.73016 0.00000 -2.33266 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.05256 0.00000 0.28183 0.00000 39 3PZ -0.64657 0.00000 0.00454 0.00000 0.98402 40 4XX -1.35633 0.00000 0.81238 0.00000 0.77234 41 4YY -1.24733 0.00000 1.06041 0.00000 1.17586 42 4ZZ -1.51168 0.00000 1.09656 0.00000 1.20033 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 -0.15449 0.00000 0.12685 0.00000 46 4 C 1S -0.20963 0.28115 -0.13458 -0.18939 -0.20007 47 2S 1.47829 -1.66946 0.94384 1.17688 1.13466 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.15654 -0.00132 -0.05094 0.03265 -0.05213 50 2PZ 0.04794 0.08818 -0.15892 0.10510 0.02982 51 3S -0.44514 -1.06597 -0.18659 1.01016 2.35222 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.38467 -0.15992 -0.09577 0.31545 0.72213 54 3PZ 0.21590 0.35655 0.37319 -0.03806 -0.54450 55 4XX -0.79918 1.06523 -0.48629 -0.68084 -0.68167 56 4YY -0.85238 1.20002 -0.79720 -0.87348 -1.04200 57 4ZZ -0.91459 1.05452 -0.52792 -1.02888 -1.05877 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.16809 -0.06872 -0.01475 0.04619 -0.00625 61 5 C 1S -0.04460 0.20137 -0.28314 0.27600 0.22384 62 2S 0.08432 -1.20173 1.42125 -1.62330 -1.17569 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.01102 0.00921 0.02406 -0.01811 -0.02501 65 2PZ 0.08708 -0.13608 0.05468 0.05062 0.07338 66 3S 0.98503 -0.34176 2.19938 -1.40598 -2.26514 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.44913 -0.14202 0.76840 -0.36658 -0.64943 69 3PZ 0.23282 0.39041 0.40524 0.09792 -0.51772 70 4XX -0.14678 0.77257 -1.00907 0.99770 0.74489 71 4YY -0.07815 0.86503 -1.18306 1.26571 1.05565 72 4ZZ 0.02126 0.66084 -0.98489 1.29636 1.06190 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00010 0.00633 -0.07109 0.06469 0.08505 76 6 H 1S 0.01864 0.12529 0.23893 0.21787 -0.22559 77 2S 0.06355 -0.07292 0.06302 -0.03480 -0.05249 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.01748 -0.10181 -0.20025 -0.22834 0.22747 80 3PZ -0.02024 0.07260 0.07590 0.12863 -0.08315 81 7 H 1S 0.18307 0.21761 0.13406 -0.17329 0.19881 82 2S -0.19367 -0.03159 -0.12735 0.01721 0.10398 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY -0.15192 -0.18478 -0.11987 0.16009 -0.19729 85 3PZ -0.10235 -0.09168 -0.09565 0.11205 -0.11277 86 8 H 1S 0.29315 0.00000 -0.18126 0.00000 -0.25551 87 2S -0.01079 0.00000 0.08073 0.00000 -0.10678 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 -0.00875 0.00000 -0.01159 0.00000 90 3PZ -0.23709 0.00000 0.22507 0.00000 0.26045 91 9 H 1S 0.18307 -0.21761 0.13406 0.17329 0.19881 92 2S -0.19367 0.03159 -0.12735 -0.01721 0.10398 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.15192 -0.18478 0.11987 0.16009 0.19729 95 3PZ -0.10235 0.09168 -0.09565 -0.11205 -0.11277 96 10 H 1S 0.01864 -0.12529 0.23893 -0.21787 -0.22559 97 2S 0.06355 0.07292 0.06302 0.03480 -0.05249 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY -0.01748 -0.10181 0.20025 -0.22834 -0.22747 100 3PZ -0.02024 -0.07260 0.07590 -0.12863 -0.08315 101 11 H 1S 0.09489 0.00000 0.04245 0.00000 0.01611 102 2S -0.42856 0.00000 -0.49992 0.00000 0.27068 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.06573 0.00000 0.08731 0.00000 105 3PZ 0.07638 0.00000 -0.00382 0.00000 0.04540 106 12 B 1S -0.03751 0.00000 0.00112 0.00000 -0.01083 107 2S 0.49916 0.00000 -0.08753 0.00000 0.39572 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.12216 0.00000 0.13830 0.00000 110 2PZ 0.02424 0.00000 0.05468 0.00000 -0.02093 111 3S -0.76633 0.00000 -1.59407 0.00000 1.21693 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 0.00000 -0.46151 0.00000 -0.53899 0.00000 114 3PZ -0.94740 0.00000 -1.34850 0.00000 0.87542 115 4XX -0.13427 0.00000 0.05385 0.00000 -0.08976 116 4YY -0.23841 0.00000 0.21997 0.00000 -0.34461 117 4ZZ -0.36910 0.00000 0.05538 0.00000 -0.25827 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.15584 0.00000 0.23269 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05493 2 2S -0.06257 0.32006 3 2PX 0.00000 0.00000 0.32514 4 2PY 0.01501 -0.03051 0.00000 0.41494 5 2PZ 0.00667 -0.01129 0.00000 0.03373 0.40573 6 3S -0.18214 0.27484 0.00000 -0.07011 -0.02225 7 3PX 0.00000 0.00000 0.24528 0.00000 0.00000 8 3PY 0.00142 0.01252 0.00000 0.07561 0.00048 9 3PZ 0.00032 -0.00914 0.00000 0.03774 0.11121 10 4XX -0.01168 -0.01387 0.00000 -0.00419 -0.00327 11 4YY -0.01549 -0.00490 0.00000 0.00868 -0.01451 12 4ZZ -0.01557 -0.00482 0.00000 -0.00281 0.01538 13 4XY 0.00000 0.00000 -0.00167 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00684 0.00000 0.00000 15 4YZ -0.00016 -0.00021 0.00000 -0.01042 0.00040 16 2 C 1S 0.01710 -0.03206 0.00000 0.00243 -0.08278 17 2S -0.03219 0.05423 0.00000 0.00300 0.17357 18 2PX 0.00000 0.00000 0.20979 0.00000 0.00000 19 2PY -0.00263 0.00722 0.00000 0.01563 0.01585 20 2PZ 0.07696 -0.15285 0.00000 0.00876 -0.31103 21 3S -0.00040 0.02740 0.00000 -0.06731 0.14922 22 3PX 0.00000 0.00000 0.15663 0.00000 0.00000 23 3PY 0.00670 -0.02091 0.00000 0.09954 0.08341 24 3PZ 0.00528 -0.02371 0.00000 -0.01373 -0.10342 25 4XX 0.00210 -0.00436 0.00000 0.00115 -0.00593 26 4YY 0.00325 -0.00721 0.00000 0.00084 -0.01335 27 4ZZ -0.00694 0.01159 0.00000 -0.00282 0.00243 28 4XY 0.00000 0.00000 0.00303 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.01395 0.00000 0.00000 30 4YZ -0.00021 0.00091 0.00000 -0.01608 -0.00372 31 3 C 1S -0.00379 0.00971 0.00000 -0.00913 0.01155 32 2S 0.00952 -0.02104 0.00000 0.01780 -0.03345 33 2PX 0.00000 0.00000 -0.06382 0.00000 0.00000 34 2PY 0.01053 -0.02534 0.00000 0.02247 -0.02476 35 2PZ -0.01215 0.02850 0.00000 -0.01417 0.03127 36 3S 0.00497 -0.02601 0.00000 0.11827 0.02481 37 3PX 0.00000 0.00000 -0.08342 0.00000 0.00000 38 3PY 0.01454 -0.03120 0.00000 0.06518 -0.01256 39 3PZ 0.00380 0.00299 0.00000 -0.03619 -0.04770 40 4XX 0.00004 0.00026 0.00000 -0.00030 -0.00064 41 4YY 0.00104 -0.00191 0.00000 0.00027 -0.00291 42 4ZZ -0.00200 0.00447 0.00000 -0.00168 0.00964 43 4XY 0.00000 0.00000 0.00998 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.00319 0.00000 0.00000 45 4YZ 0.00091 -0.00176 0.00000 0.00040 -0.00684 46 4 C 1S -0.00322 0.00627 0.00000 -0.00644 0.00446 47 2S 0.00581 -0.01206 0.00000 0.01642 -0.00497 48 2PX 0.00000 0.00000 -0.11009 0.00000 0.00000 49 2PY 0.00655 -0.01364 0.00000 0.00948 -0.02305 50 2PZ -0.00389 0.00712 0.00000 -0.02212 -0.01879 51 3S 0.02727 -0.03597 0.00000 0.01680 -0.06763 52 3PX 0.00000 0.00000 -0.09426 0.00000 0.00000 53 3PY 0.01267 -0.01952 0.00000 0.00216 -0.02943 54 3PZ -0.00397 -0.00003 0.00000 0.01152 0.00977 55 4XX -0.00038 0.00044 0.00000 0.00032 0.00076 56 4YY 0.00012 -0.00030 0.00000 -0.00084 -0.00212 57 4ZZ -0.00007 0.00047 0.00000 0.00022 0.00151 58 4XY 0.00000 0.00000 -0.00080 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.00521 0.00000 0.00000 60 4YZ -0.00013 0.00041 0.00000 -0.00017 -0.00092 61 5 C 1S -0.00323 0.00967 0.00000 -0.01308 -0.00368 62 2S 0.00967 -0.01955 0.00000 0.02946 0.01089 63 2PX 0.00000 0.00000 0.04727 0.00000 0.00000 64 2PY 0.01308 -0.02946 0.00000 0.03277 0.01143 65 2PZ -0.00368 0.01089 0.00000 -0.01143 0.00029 66 3S -0.00574 -0.01641 0.00000 0.07395 0.00694 67 3PX 0.00000 0.00000 0.03731 0.00000 0.00000 68 3PY -0.00593 -0.00042 0.00000 0.00833 -0.00642 69 3PZ -0.01001 0.01131 0.00000 -0.01242 0.02415 70 4XX 0.00047 -0.00020 0.00000 0.00045 0.00011 71 4YY -0.00183 0.00438 0.00000 -0.00844 -0.00417 72 4ZZ 0.00119 -0.00209 0.00000 0.00413 0.00298 73 4XY 0.00000 0.00000 0.00446 0.00000 0.00000 74 4XZ 0.00000 0.00000 -0.00579 0.00000 0.00000 75 4YZ -0.00026 0.00080 0.00000 -0.00118 -0.00120 76 6 H 1S -0.05675 0.10590 0.00000 0.23798 -0.10238 77 2S -0.01324 0.02614 0.00000 0.31063 -0.10188 78 3PX 0.00000 0.00000 0.00910 0.00000 0.00000 79 3PY 0.00588 -0.00983 0.00000 -0.00375 0.00618 80 3PZ -0.00188 0.00296 0.00000 0.00789 0.00652 81 7 H 1S 0.01012 -0.02238 0.00000 -0.02748 -0.04913 82 2S 0.01048 -0.01874 0.00000 -0.09150 -0.13362 83 3PX 0.00000 0.00000 0.00518 0.00000 0.00000 84 3PY -0.00050 0.00102 0.00000 -0.00046 0.00055 85 3PZ 0.00092 -0.00181 0.00000 -0.00070 -0.00529 86 8 H 1S -0.00840 0.01823 0.00000 -0.00438 0.03250 87 2S -0.01598 0.03280 0.00000 -0.01303 0.08503 88 3PX 0.00000 0.00000 -0.00250 0.00000 0.00000 89 3PY 0.00023 -0.00045 0.00000 -0.00026 -0.00144 90 3PZ -0.00015 0.00026 0.00000 -0.00005 0.00070 91 9 H 1S -0.00052 0.00064 0.00000 -0.00339 0.00130 92 2S 0.00196 -0.00313 0.00000 -0.00531 -0.00313 93 3PX 0.00000 0.00000 -0.00368 0.00000 0.00000 94 3PY -0.00001 0.00006 0.00000 -0.00023 -0.00002 95 3PZ 0.00000 0.00013 0.00000 -0.00032 -0.00031 96 10 H 1S -0.00774 0.01524 0.00000 -0.02341 -0.01349 97 2S -0.01690 0.03262 0.00000 -0.06258 -0.03034 98 3PX 0.00000 0.00000 0.00132 0.00000 0.00000 99 3PY 0.00037 -0.00094 0.00000 0.00152 0.00097 100 3PZ -0.00034 0.00086 0.00000 -0.00131 -0.00083 101 11 H 1S 0.00962 -0.02345 0.00000 0.02081 0.02881 102 2S 0.02639 -0.04727 0.00000 0.05031 0.09413 103 3PX 0.00000 0.00000 0.00321 0.00000 0.00000 104 3PY -0.00093 0.00147 0.00000 -0.00220 -0.00147 105 3PZ -0.00010 -0.00006 0.00000 -0.00018 -0.00088 106 12 B 1S 0.02052 -0.03737 0.00000 0.06871 0.04735 107 2S -0.03134 0.05592 0.00000 -0.11202 -0.07703 108 2PX 0.00000 0.00000 0.15253 0.00000 0.00000 109 2PY -0.06416 0.12900 0.00000 -0.19274 -0.14259 110 2PZ -0.03662 0.07440 0.00000 -0.12204 -0.06662 111 3S -0.00282 0.03446 0.00000 -0.12964 -0.08493 112 3PX 0.00000 0.00000 0.12448 0.00000 0.00000 113 3PY -0.01105 0.03167 0.00000 -0.06777 -0.08334 114 3PZ 0.01050 0.00596 0.00000 -0.03802 0.01115 115 4XX 0.00180 -0.00364 0.00000 0.00362 0.00231 116 4YY -0.00484 0.00888 0.00000 -0.00144 -0.00956 117 4ZZ 0.00028 -0.00015 0.00000 -0.00330 0.00971 118 4XY 0.00000 0.00000 0.00720 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00745 0.00000 0.00000 120 4YZ -0.00694 0.01335 0.00000 -0.01449 -0.00375 6 7 8 9 10 6 3S 0.26307 7 3PX 0.00000 0.18721 8 3PY 0.00254 0.00000 0.01809 9 3PZ -0.01024 0.00000 0.00607 0.03715 10 4XX -0.01005 0.00000 -0.00133 -0.00087 0.00083 11 4YY -0.00428 0.00000 0.00157 -0.00313 0.00032 12 4ZZ -0.00325 0.00000 -0.00151 0.00384 0.00020 13 4XY 0.00000 -0.00130 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00447 0.00000 0.00000 0.00000 15 4YZ 0.00057 0.00000 -0.00148 -0.00076 0.00016 16 2 C 1S -0.00911 0.00000 0.00458 -0.01327 0.00266 17 2S 0.02827 0.00000 -0.00992 0.04002 -0.00543 18 2PX 0.00000 0.14057 0.00000 0.00000 0.00000 19 2PY -0.01110 0.00000 0.02625 0.00067 0.00030 20 2PZ -0.13452 0.00000 -0.00727 -0.08202 0.00801 21 3S 0.01209 0.00000 -0.02392 0.02357 -0.00299 22 3PX 0.00000 0.10652 0.00000 0.00000 0.00000 23 3PY -0.03227 0.00000 0.02064 0.03012 -0.00087 24 3PZ -0.01152 0.00000 -0.00463 -0.02429 0.00185 25 4XX -0.00283 0.00000 0.00051 -0.00110 0.00031 26 4YY -0.00745 0.00000 -0.00019 -0.00442 0.00037 27 4ZZ 0.01164 0.00000 0.00070 0.00113 -0.00040 28 4XY 0.00000 0.00313 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.01113 0.00000 0.00000 0.00000 30 4YZ 0.00077 0.00000 -0.00194 -0.00283 0.00022 31 3 C 1S -0.00255 0.00000 0.00620 0.00179 0.00017 32 2S -0.01269 0.00000 -0.00586 -0.01152 0.00010 33 2PX 0.00000 -0.07578 0.00000 0.00000 0.00000 34 2PY -0.00563 0.00000 -0.01420 0.01461 -0.00019 35 2PZ 0.06950 0.00000 0.01629 0.03549 0.00024 36 3S -0.01868 0.00000 0.00940 0.01162 -0.00096 37 3PX 0.00000 -0.08373 0.00000 0.00000 0.00000 38 3PY -0.03398 0.00000 0.00604 0.00905 0.00008 39 3PZ 0.01299 0.00000 -0.00200 -0.01211 0.00086 40 4XX 0.00006 0.00000 0.00027 -0.00018 0.00004 41 4YY -0.00335 0.00000 -0.00033 -0.00186 0.00004 42 4ZZ 0.00541 0.00000 0.00046 0.00415 -0.00018 43 4XY 0.00000 0.00747 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00192 0.00000 0.00000 0.00000 45 4YZ -0.00249 0.00000 0.00096 -0.00206 0.00017 46 4 C 1S 0.01206 0.00000 -0.00203 -0.00056 -0.00014 47 2S -0.02529 0.00000 0.00639 0.00070 0.00028 48 2PX 0.00000 -0.09885 0.00000 0.00000 0.00000 49 2PY -0.04785 0.00000 0.00155 -0.02826 0.00016 50 2PZ 0.00786 0.00000 -0.00385 -0.03452 0.00029 51 3S -0.05822 0.00000 0.00555 -0.01730 0.00142 52 3PX 0.00000 -0.08127 0.00000 0.00000 0.00000 53 3PY -0.03561 0.00000 0.00050 -0.01606 0.00060 54 3PZ -0.00402 0.00000 0.00516 -0.00598 -0.00005 55 4XX 0.00089 0.00000 0.00001 0.00019 -0.00001 56 4YY -0.00020 0.00000 -0.00103 -0.00176 -0.00001 57 4ZZ 0.00142 0.00000 0.00042 0.00161 -0.00002 58 4XY 0.00000 -0.00146 0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.00459 0.00000 0.00000 0.00000 60 4YZ 0.00132 0.00000 0.00008 -0.00100 0.00004 61 5 C 1S -0.00574 0.00000 0.00593 -0.01001 0.00047 62 2S -0.01641 0.00000 0.00042 0.01131 -0.00020 63 2PX 0.00000 0.03731 0.00000 0.00000 0.00000 64 2PY -0.07395 0.00000 0.00833 0.01242 -0.00045 65 2PZ 0.00694 0.00000 0.00642 0.02415 0.00011 66 3S -0.01811 0.00000 0.01222 0.01461 -0.00064 67 3PX 0.00000 0.03155 0.00000 0.00000 0.00000 68 3PY -0.01222 0.00000 0.00135 -0.00195 -0.00030 69 3PZ 0.01461 0.00000 0.00195 0.01251 -0.00013 70 4XX -0.00064 0.00000 0.00030 -0.00013 0.00001 71 4YY 0.00576 0.00000 -0.00152 -0.00292 -0.00003 72 4ZZ -0.00313 0.00000 0.00072 0.00177 0.00000 73 4XY 0.00000 0.00339 0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.00498 0.00000 0.00000 0.00000 75 4YZ 0.00086 0.00000 -0.00005 -0.00133 0.00002 76 6 H 1S 0.06872 0.00000 0.05061 -0.01222 -0.00677 77 2S -0.01107 0.00000 0.05680 -0.00632 -0.00458 78 3PX 0.00000 0.00691 0.00000 0.00000 0.00000 79 3PY -0.00836 0.00000 -0.00130 0.00152 0.00041 80 3PZ 0.00149 0.00000 0.00161 0.00218 -0.00028 81 7 H 1S -0.03673 0.00000 0.00165 -0.02283 0.00123 82 2S -0.02871 0.00000 -0.00414 -0.05239 0.00292 83 3PX 0.00000 0.00345 0.00000 0.00000 0.00000 84 3PY 0.00161 0.00000 0.00011 0.00028 0.00001 85 3PZ -0.00087 0.00000 -0.00039 -0.00122 0.00014 86 8 H 1S 0.04787 0.00000 0.00819 0.02758 -0.00028 87 2S 0.06208 0.00000 0.01030 0.04720 -0.00090 88 3PX 0.00000 -0.00263 0.00000 0.00000 0.00000 89 3PY 0.00005 0.00000 -0.00035 0.00000 0.00002 90 3PZ -0.00094 0.00000 -0.00011 -0.00029 -0.00002 91 9 H 1S 0.01042 0.00000 -0.00086 0.00316 0.00007 92 2S 0.00649 0.00000 -0.00409 0.00186 0.00000 93 3PX 0.00000 -0.00318 0.00000 0.00000 0.00000 94 3PY 0.00009 0.00000 0.00010 -0.00025 0.00001 95 3PZ -0.00027 0.00000 -0.00009 -0.00068 0.00000 96 10 H 1S 0.04376 0.00000 -0.00918 -0.01619 0.00015 97 2S 0.06445 0.00000 -0.01541 -0.02963 0.00028 98 3PX 0.00000 0.00110 0.00000 0.00000 0.00000 99 3PY -0.00024 0.00000 -0.00013 0.00009 0.00000 100 3PZ 0.00180 0.00000 -0.00023 0.00006 0.00001 101 11 H 1S -0.02144 0.00000 -0.01119 0.00825 -0.00027 102 2S -0.04499 0.00000 -0.01063 0.03031 -0.00022 103 3PX 0.00000 0.00256 0.00000 0.00000 0.00000 104 3PY 0.00167 0.00000 -0.00027 -0.00056 -0.00001 105 3PZ -0.00003 0.00000 -0.00062 -0.00039 -0.00003 106 12 B 1S -0.04758 0.00000 0.02910 0.01459 0.00154 107 2S 0.05082 0.00000 -0.02446 -0.03101 -0.00133 108 2PX 0.00000 0.11992 0.00000 0.00000 0.00000 109 2PY 0.14617 0.00000 -0.02387 -0.05130 -0.00117 110 2PZ 0.06713 0.00000 -0.00600 -0.02481 -0.00084 111 3S 0.03392 0.00000 -0.02354 -0.03228 0.00009 112 3PX 0.00000 0.09898 0.00000 0.00000 0.00000 113 3PY 0.03893 0.00000 -0.00821 -0.02463 0.00039 114 3PZ 0.00404 0.00000 -0.00212 0.00293 0.00024 115 4XX -0.00303 0.00000 0.00074 0.00104 0.00013 116 4YY 0.00842 0.00000 0.00047 -0.00297 -0.00028 117 4ZZ -0.00043 0.00000 -0.00144 0.00298 -0.00009 118 4XY 0.00000 0.00539 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00554 0.00000 0.00000 0.00000 120 4YZ 0.01416 0.00000 -0.00178 -0.00252 -0.00029 11 12 13 14 15 11 4YY 0.00119 12 4ZZ -0.00064 0.00116 13 4XY 0.00000 0.00000 0.00006 14 4XZ 0.00000 0.00000 0.00006 0.00049 15 4YZ -0.00035 0.00021 0.00000 0.00000 0.00070 16 2 C 1S 0.00356 -0.00685 0.00000 0.00000 -0.00007 17 2S -0.00827 0.01265 0.00000 0.00000 -0.00027 18 2PX 0.00000 0.00000 0.00093 0.01253 0.00000 19 2PY -0.00189 0.00053 0.00000 0.00000 0.01173 20 2PZ 0.01390 -0.00679 0.00000 0.00000 -0.00086 21 3S -0.00821 0.01092 0.00000 0.00000 0.00106 22 3PX 0.00000 0.00000 0.00084 0.00912 0.00000 23 3PY -0.00151 0.00316 0.00000 0.00000 0.00113 24 3PZ 0.00375 -0.00212 0.00000 0.00000 -0.00067 25 4XX 0.00033 -0.00047 0.00000 0.00000 -0.00002 26 4YY 0.00062 -0.00038 0.00000 0.00000 -0.00002 27 4ZZ -0.00024 -0.00021 0.00000 0.00000 0.00012 28 4XY 0.00000 0.00000 -0.00003 -0.00020 0.00000 29 4XZ 0.00000 0.00000 0.00012 -0.00005 0.00000 30 4YZ -0.00029 0.00003 0.00000 0.00000 0.00093 31 3 C 1S -0.00048 -0.00016 0.00000 0.00000 0.00191 32 2S 0.00179 0.00029 0.00000 0.00000 -0.00404 33 2PX 0.00000 0.00000 0.00128 0.00808 0.00000 34 2PY 0.00283 0.00279 0.00000 0.00000 -0.00792 35 2PZ -0.00164 -0.00198 0.00000 0.00000 0.00508 36 3S -0.00066 0.00279 0.00000 0.00000 -0.00613 37 3PX 0.00000 0.00000 0.00155 0.00594 0.00000 38 3PY 0.00373 -0.00027 0.00000 0.00000 -0.00377 39 3PZ 0.00208 -0.00281 0.00000 0.00000 0.00155 40 4XX 0.00002 -0.00012 0.00000 0.00000 0.00015 41 4YY 0.00010 0.00015 0.00000 0.00000 0.00007 42 4ZZ -0.00044 0.00015 0.00000 0.00000 0.00017 43 4XY 0.00000 0.00000 0.00010 0.00045 0.00000 44 4XZ 0.00000 0.00000 0.00005 -0.00016 0.00000 45 4YZ 0.00023 -0.00037 0.00000 0.00000 0.00033 46 4 C 1S -0.00013 -0.00011 0.00000 0.00000 -0.00033 47 2S -0.00022 0.00047 0.00000 0.00000 0.00091 48 2PX 0.00000 0.00000 -0.00228 -0.00200 0.00000 49 2PY 0.00098 -0.00151 0.00000 0.00000 0.00147 50 2PZ 0.00088 -0.00217 0.00000 0.00000 0.00077 51 3S 0.00332 -0.00162 0.00000 0.00000 0.00093 52 3PX 0.00000 0.00000 -0.00168 -0.00228 0.00000 53 3PY 0.00399 -0.00292 0.00000 0.00000 -0.00015 54 3PZ 0.00055 -0.00087 0.00000 0.00000 0.00130 55 4XX -0.00006 0.00003 0.00000 0.00000 0.00001 56 4YY 0.00011 0.00000 0.00000 0.00000 -0.00031 57 4ZZ 0.00009 -0.00012 0.00000 0.00000 0.00010 58 4XY 0.00000 0.00000 0.00005 0.00030 0.00000 59 4XZ 0.00000 0.00000 0.00021 0.00035 0.00000 60 4YZ -0.00034 0.00011 0.00000 0.00000 0.00019 61 5 C 1S -0.00183 0.00119 0.00000 0.00000 0.00026 62 2S 0.00438 -0.00209 0.00000 0.00000 -0.00080 63 2PX 0.00000 0.00000 -0.00446 -0.00579 0.00000 64 2PY 0.00844 -0.00413 0.00000 0.00000 -0.00118 65 2PZ -0.00417 0.00298 0.00000 0.00000 0.00120 66 3S 0.00576 -0.00313 0.00000 0.00000 -0.00086 67 3PX 0.00000 0.00000 -0.00339 -0.00498 0.00000 68 3PY 0.00152 -0.00072 0.00000 0.00000 -0.00005 69 3PZ -0.00292 0.00177 0.00000 0.00000 0.00133 70 4XX -0.00003 0.00000 0.00000 0.00000 -0.00002 71 4YY -0.00013 -0.00016 0.00000 0.00000 0.00015 72 4ZZ -0.00016 0.00027 0.00000 0.00000 0.00002 73 4XY 0.00000 0.00000 -0.00004 0.00007 0.00000 74 4XZ 0.00000 0.00000 -0.00007 -0.00009 0.00000 75 4YZ -0.00015 -0.00002 0.00000 0.00000 0.00004 76 6 H 1S 0.00882 -0.00819 0.00000 0.00000 -0.00776 77 2S 0.01217 -0.00812 0.00000 0.00000 -0.01056 78 3PX 0.00000 0.00000 -0.00005 0.00018 0.00000 79 3PY -0.00018 0.00036 0.00000 0.00000 0.00014 80 3PZ -0.00008 0.00011 0.00000 0.00000 -0.00016 81 7 H 1S 0.00023 0.00250 0.00000 0.00000 0.00733 82 2S 0.00220 -0.00170 0.00000 0.00000 0.00977 83 3PX 0.00000 0.00000 0.00004 0.00033 0.00000 84 3PY 0.00000 -0.00023 0.00000 0.00000 -0.00009 85 3PZ 0.00026 -0.00027 0.00000 0.00000 -0.00019 86 8 H 1S -0.00150 -0.00045 0.00000 0.00000 0.00168 87 2S -0.00399 0.00100 0.00000 0.00000 0.00309 88 3PX 0.00000 0.00000 0.00005 0.00021 0.00000 89 3PY 0.00006 0.00003 0.00000 0.00000 -0.00012 90 3PZ -0.00003 0.00004 0.00000 0.00000 0.00002 91 9 H 1S 0.00093 -0.00019 0.00000 0.00000 -0.00116 92 2S 0.00323 -0.00147 0.00000 0.00000 -0.00303 93 3PX 0.00000 0.00000 -0.00005 -0.00007 0.00000 94 3PY -0.00001 -0.00001 0.00000 0.00000 0.00004 95 3PZ 0.00003 -0.00006 0.00000 0.00000 0.00003 96 10 H 1S -0.00237 0.00038 0.00000 0.00000 0.00050 97 2S -0.00493 0.00120 0.00000 0.00000 0.00174 98 3PX 0.00000 0.00000 -0.00013 -0.00018 0.00000 99 3PY 0.00009 -0.00002 0.00000 0.00000 -0.00004 100 3PZ -0.00016 0.00008 0.00000 0.00000 0.00003 101 11 H 1S -0.00331 0.00568 0.00000 0.00000 0.00304 102 2S -0.00680 0.00996 0.00000 0.00000 0.00340 103 3PX 0.00000 0.00000 -0.00005 -0.00003 0.00000 104 3PY -0.00007 -0.00001 0.00000 0.00000 0.00006 105 3PZ -0.00004 0.00012 0.00000 0.00000 0.00014 106 12 B 1S -0.00122 0.00088 0.00000 0.00000 -0.00252 107 2S 0.00202 -0.00240 0.00000 0.00000 0.00449 108 2PX 0.00000 0.00000 -0.00255 -0.00083 0.00000 109 2PY -0.00577 -0.00165 0.00000 0.00000 0.00528 110 2PZ 0.00450 -0.00803 0.00000 0.00000 -0.00032 111 3S 0.00264 -0.00351 0.00000 0.00000 0.00483 112 3PX 0.00000 0.00000 -0.00209 -0.00102 0.00000 113 3PY -0.00081 -0.00144 0.00000 0.00000 0.00205 114 3PZ -0.00025 -0.00089 0.00000 0.00000 0.00034 115 4XX -0.00005 0.00010 0.00000 0.00000 -0.00013 116 4YY 0.00051 -0.00073 0.00000 0.00000 -0.00012 117 4ZZ -0.00057 0.00064 0.00000 0.00000 0.00029 118 4XY 0.00000 0.00000 0.00007 0.00033 0.00000 119 4XZ 0.00000 0.00000 -0.00012 0.00005 0.00000 120 4YZ -0.00071 0.00005 0.00000 0.00000 0.00037 16 17 18 19 20 16 2 C 1S 2.05303 17 2S -0.06532 0.33179 18 2PX 0.00000 0.00000 0.33025 19 2PY 0.00452 -0.01271 0.00000 0.39629 20 2PZ 0.00627 -0.01572 0.00000 -0.01209 0.42005 21 3S -0.15881 0.25362 0.00000 -0.03033 -0.02435 22 3PX 0.00000 0.00000 0.23913 0.00000 0.00000 23 3PY -0.00848 0.02871 0.00000 0.10288 -0.04990 24 3PZ -0.00005 0.00494 0.00000 -0.02660 0.12961 25 4XX -0.01110 -0.01613 0.00000 -0.00012 -0.00044 26 4YY -0.01565 -0.00565 0.00000 0.00020 0.01505 27 4ZZ -0.01613 -0.00456 0.00000 0.00276 -0.01136 28 4XY 0.00000 0.00000 -0.00479 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.00298 0.00000 0.00000 30 4YZ 0.00039 -0.00116 0.00000 0.01784 0.00204 31 3 C 1S 0.01741 -0.03455 0.00000 0.07013 -0.03798 32 2S -0.03341 0.05882 0.00000 -0.14191 0.08240 33 2PX 0.00000 0.00000 0.19697 0.00000 0.00000 34 2PY -0.06817 0.14277 0.00000 -0.23135 0.14019 35 2PZ 0.03966 -0.07853 0.00000 0.13791 -0.06373 36 3S -0.01269 0.04817 0.00000 -0.14421 0.00909 37 3PX 0.00000 0.00000 0.13753 0.00000 0.00000 38 3PY -0.01277 0.03401 0.00000 -0.06299 0.06339 39 3PZ 0.00893 -0.02948 0.00000 0.02682 0.04058 40 4XX 0.00214 -0.00461 0.00000 0.00572 -0.00232 41 4YY -0.00445 0.00694 0.00000 0.00352 0.00793 42 4ZZ 0.00076 -0.00249 0.00000 0.00324 -0.01345 43 4XY 0.00000 0.00000 0.01149 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.00472 0.00000 0.00000 45 4YZ 0.00504 -0.01007 0.00000 0.01090 0.00176 46 4 C 1S -0.00383 0.00826 0.00000 -0.01458 0.00131 47 2S 0.00826 -0.01816 0.00000 0.03803 -0.00869 48 2PX 0.00000 0.00000 -0.03798 0.00000 0.00000 49 2PY 0.01458 -0.03803 0.00000 0.04614 -0.00852 50 2PZ 0.00131 -0.00869 0.00000 0.00852 0.00641 51 3S 0.01116 -0.02755 0.00000 0.04530 0.06957 52 3PX 0.00000 0.00000 -0.04969 0.00000 0.00000 53 3PY 0.00616 -0.01810 0.00000 0.01363 0.03672 54 3PZ 0.00382 -0.01033 0.00000 0.05418 -0.01332 55 4XX -0.00019 0.00041 0.00000 0.00040 -0.00051 56 4YY -0.00204 0.00435 0.00000 -0.01061 0.00447 57 4ZZ 0.00122 -0.00214 0.00000 0.00411 -0.00170 58 4XY 0.00000 0.00000 0.00736 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00708 0.00000 0.00000 60 4YZ 0.00097 -0.00214 0.00000 0.00343 -0.00200 61 5 C 1S -0.00322 0.00581 0.00000 -0.00655 -0.00389 62 2S 0.00627 -0.01206 0.00000 0.01364 0.00712 63 2PX 0.00000 0.00000 -0.11009 0.00000 0.00000 64 2PY 0.00644 -0.01642 0.00000 0.00948 0.02212 65 2PZ 0.00446 -0.00497 0.00000 0.02305 -0.01879 66 3S 0.01206 -0.02529 0.00000 0.04785 0.00786 67 3PX 0.00000 0.00000 -0.09885 0.00000 0.00000 68 3PY 0.00203 -0.00639 0.00000 0.00155 0.00385 69 3PZ -0.00056 0.00070 0.00000 0.02826 -0.03452 70 4XX -0.00014 0.00028 0.00000 -0.00016 0.00029 71 4YY -0.00013 -0.00022 0.00000 -0.00098 0.00088 72 4ZZ -0.00011 0.00047 0.00000 0.00151 -0.00217 73 4XY 0.00000 0.00000 0.00228 0.00000 0.00000 74 4XZ 0.00000 0.00000 -0.00200 0.00000 0.00000 75 4YZ 0.00033 -0.00091 0.00000 0.00147 -0.00077 76 6 H 1S 0.01223 -0.02557 0.00000 -0.01975 0.04014 77 2S 0.01686 -0.03113 0.00000 -0.05613 0.08981 78 3PX 0.00000 0.00000 0.00545 0.00000 0.00000 79 3PY -0.00036 0.00069 0.00000 -0.00005 0.00001 80 3PZ -0.00128 0.00275 0.00000 0.00155 -0.00651 81 7 H 1S -0.05770 0.10818 0.00000 0.22005 0.14013 82 2S -0.01465 0.02600 0.00000 0.25816 0.17297 83 3PX 0.00000 0.00000 0.00867 0.00000 0.00000 84 3PY 0.00497 -0.00866 0.00000 -0.00343 -0.00691 85 3PZ 0.00314 -0.00553 0.00000 -0.00665 0.00305 86 8 H 1S 0.01241 -0.02664 0.00000 0.02863 -0.04016 87 2S 0.01757 -0.03314 0.00000 0.06692 -0.10627 88 3PX 0.00000 0.00000 0.00507 0.00000 0.00000 89 3PY -0.00098 0.00206 0.00000 -0.00413 0.00317 90 3PZ 0.00005 -0.00019 0.00000 0.00159 -0.00171 91 9 H 1S -0.00812 0.01842 0.00000 -0.03040 0.01607 92 2S -0.01370 0.03003 0.00000 -0.07802 0.03789 93 3PX 0.00000 0.00000 -0.00153 0.00000 0.00000 94 3PY 0.00032 -0.00061 0.00000 0.00110 -0.00054 95 3PZ 0.00027 -0.00062 0.00000 0.00057 -0.00024 96 10 H 1S -0.00128 0.00224 0.00000 -0.00321 -0.00397 97 2S -0.00232 0.00265 0.00000 -0.00289 -0.00833 98 3PX 0.00000 0.00000 -0.00350 0.00000 0.00000 99 3PY -0.00004 0.00013 0.00000 -0.00014 -0.00015 100 3PZ 0.00001 0.00011 0.00000 -0.00029 -0.00005 101 11 H 1S -0.00635 0.01687 0.00000 0.00174 -0.02400 102 2S -0.01231 0.03571 0.00000 -0.00138 -0.07398 103 3PX 0.00000 0.00000 -0.00011 0.00000 0.00000 104 3PY 0.00009 -0.00027 0.00000 0.00024 0.00016 105 3PZ 0.00004 0.00002 0.00000 0.00003 0.00028 106 12 B 1S -0.00430 0.01003 0.00000 -0.00254 -0.01520 107 2S 0.00629 -0.01997 0.00000 0.00892 0.02968 108 2PX 0.00000 0.00000 0.00812 0.00000 0.00000 109 2PY 0.01021 -0.02717 0.00000 0.01292 0.02728 110 2PZ 0.00888 -0.02773 0.00000 0.00345 0.02725 111 3S 0.01347 -0.03095 0.00000 0.03261 0.05208 112 3PX 0.00000 0.00000 -0.00208 0.00000 0.00000 113 3PY 0.01079 -0.02209 0.00000 0.01122 0.04560 114 3PZ 0.00423 -0.00565 0.00000 0.00742 -0.01358 115 4XX -0.00028 0.00037 0.00000 0.00058 0.00034 116 4YY 0.00126 -0.00280 0.00000 0.00097 0.00399 117 4ZZ -0.00146 0.00367 0.00000 0.00009 -0.00904 118 4XY 0.00000 0.00000 0.00829 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00285 0.00000 0.00000 120 4YZ -0.00075 0.00115 0.00000 -0.00006 -0.00564 21 22 23 24 25 21 3S 0.23512 22 3PX 0.00000 0.17467 23 3PY -0.00111 0.00000 0.06723 24 3PZ -0.00112 0.00000 -0.02589 0.05117 25 4XX -0.01142 0.00000 -0.00071 -0.00049 0.00094 26 4YY -0.00341 0.00000 -0.00205 0.00288 0.00029 27 4ZZ -0.00363 0.00000 0.00002 -0.00217 0.00030 28 4XY 0.00000 -0.00295 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.00255 0.00000 0.00000 0.00000 30 4YZ 0.00177 0.00000 -0.00008 -0.00021 -0.00004 31 3 C 1S 0.00011 0.00000 0.00746 -0.00950 0.00205 32 2S 0.02775 0.00000 -0.03299 0.01793 -0.00449 33 2PX 0.00000 0.12855 0.00000 0.00000 0.00000 34 2PY 0.09999 0.00000 -0.04914 0.08728 -0.00521 35 2PZ -0.10222 0.00000 0.04228 0.00304 0.00377 36 3S 0.00036 0.00000 0.00786 -0.00560 -0.00256 37 3PX 0.00000 0.09001 0.00000 0.00000 0.00000 38 3PY 0.01039 0.00000 -0.00067 0.02740 -0.00113 39 3PZ -0.01982 0.00000 -0.01403 0.01638 0.00078 40 4XX -0.00251 0.00000 0.00099 -0.00052 0.00030 41 4YY 0.00766 0.00000 -0.00019 0.00209 -0.00032 42 4ZZ -0.00489 0.00000 0.00304 -0.00310 0.00017 43 4XY 0.00000 0.00901 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00305 0.00000 0.00000 0.00000 45 4YZ -0.00945 0.00000 0.00196 -0.00133 0.00038 46 4 C 1S 0.01116 0.00000 -0.00616 0.00382 -0.00019 47 2S -0.02755 0.00000 0.01810 -0.01033 0.00041 48 2PX 0.00000 -0.04969 0.00000 0.00000 0.00000 49 2PY -0.04530 0.00000 0.01363 -0.05418 -0.00040 50 2PZ 0.06957 0.00000 -0.03672 -0.01332 -0.00051 51 3S -0.03251 0.00000 0.00754 0.00928 0.00060 52 3PX 0.00000 -0.05186 0.00000 0.00000 0.00000 53 3PY -0.00754 0.00000 -0.00870 -0.00760 -0.00020 54 3PZ 0.00928 0.00000 0.00760 -0.01529 0.00005 55 4XX 0.00060 0.00000 0.00020 0.00005 0.00002 56 4YY 0.00675 0.00000 -0.00428 0.00144 -0.00023 57 4ZZ -0.00429 0.00000 0.00191 0.00006 0.00010 58 4XY 0.00000 0.00497 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00534 0.00000 0.00000 0.00000 60 4YZ -0.00382 0.00000 0.00173 -0.00207 0.00003 61 5 C 1S 0.02727 0.00000 -0.01267 -0.00397 -0.00038 62 2S -0.03597 0.00000 0.01952 -0.00003 0.00044 63 2PX 0.00000 -0.09426 0.00000 0.00000 0.00000 64 2PY -0.01680 0.00000 0.00216 -0.01152 -0.00032 65 2PZ -0.06763 0.00000 0.02943 0.00977 0.00076 66 3S -0.05822 0.00000 0.03561 -0.00402 0.00089 67 3PX 0.00000 -0.08127 0.00000 0.00000 0.00000 68 3PY -0.00555 0.00000 0.00050 -0.00516 -0.00001 69 3PZ -0.01730 0.00000 0.01606 -0.00598 0.00019 70 4XX 0.00142 0.00000 -0.00060 -0.00005 -0.00001 71 4YY 0.00332 0.00000 -0.00399 0.00055 -0.00006 72 4ZZ -0.00162 0.00000 0.00292 -0.00087 0.00003 73 4XY 0.00000 0.00168 0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.00228 0.00000 0.00000 0.00000 75 4YZ -0.00093 0.00000 -0.00015 -0.00130 -0.00001 76 6 H 1S -0.07159 0.00000 0.02132 0.01447 0.00063 77 2S -0.08007 0.00000 0.03065 0.02257 0.00147 78 3PX 0.00000 0.00411 0.00000 0.00000 0.00000 79 3PY 0.00221 0.00000 0.00061 -0.00070 0.00004 80 3PZ 0.00095 0.00000 0.00302 -0.00233 -0.00010 81 7 H 1S 0.07691 0.00000 0.04008 0.03222 -0.00616 82 2S 0.02065 0.00000 0.01779 0.03707 -0.00317 83 3PX 0.00000 0.00631 0.00000 0.00000 0.00000 84 3PY -0.00627 0.00000 -0.00097 -0.00224 0.00042 85 3PZ -0.00404 0.00000 -0.00267 0.00125 0.00026 86 8 H 1S -0.06001 0.00000 0.01960 0.00026 0.00074 87 2S -0.07062 0.00000 0.03936 -0.01572 0.00163 88 3PX 0.00000 0.00331 0.00000 0.00000 0.00000 89 3PY 0.00132 0.00000 -0.00112 0.00185 -0.00007 90 3PZ 0.00127 0.00000 0.00026 -0.00076 0.00007 91 9 H 1S 0.04848 0.00000 -0.02104 0.02513 -0.00018 92 2S 0.07025 0.00000 -0.04126 0.03567 -0.00071 93 3PX 0.00000 -0.00168 0.00000 0.00000 0.00000 94 3PY 0.00069 0.00000 -0.00022 -0.00014 0.00002 95 3PZ -0.00004 0.00000 -0.00022 -0.00095 -0.00001 96 10 H 1S 0.01375 0.00000 -0.00798 0.00250 0.00006 97 2S 0.02636 0.00000 -0.02032 0.00038 -0.00013 98 3PX 0.00000 -0.00291 0.00000 0.00000 0.00000 99 3PY 0.00023 0.00000 0.00051 -0.00022 0.00001 100 3PZ -0.00099 0.00000 0.00014 0.00075 0.00002 101 11 H 1S 0.01325 0.00000 0.03400 -0.01181 0.00024 102 2S 0.02026 0.00000 0.06244 -0.02919 0.00028 103 3PX 0.00000 -0.00009 0.00000 0.00000 0.00000 104 3PY -0.00012 0.00000 -0.00063 0.00030 0.00000 105 3PZ 0.00031 0.00000 0.00062 -0.00007 0.00002 106 12 B 1S 0.01328 0.00000 0.00594 -0.01036 -0.00018 107 2S 0.00647 0.00000 -0.03273 0.01016 -0.00023 108 2PX 0.00000 0.00427 0.00000 0.00000 0.00000 109 2PY -0.01598 0.00000 -0.05910 0.03208 0.00005 110 2PZ -0.00792 0.00000 -0.06421 0.01556 -0.00080 111 3S 0.00252 0.00000 -0.03791 0.01858 0.00022 112 3PX 0.00000 -0.00218 0.00000 0.00000 0.00000 113 3PY -0.02388 0.00000 -0.02151 0.02245 0.00050 114 3PZ -0.00047 0.00000 -0.01001 -0.00255 0.00001 115 4XX -0.00034 0.00000 0.00126 0.00008 0.00004 116 4YY -0.00246 0.00000 -0.00317 0.00195 -0.00001 117 4ZZ 0.00232 0.00000 0.00292 -0.00282 -0.00009 118 4XY 0.00000 0.00650 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00180 0.00000 0.00000 0.00000 120 4YZ 0.00299 0.00000 -0.00423 0.00004 -0.00013 26 27 28 29 30 26 4YY 0.00114 27 4ZZ -0.00043 0.00100 28 4XY 0.00000 0.00000 0.00036 29 4XZ 0.00000 0.00000 -0.00036 0.00079 30 4YZ 0.00019 0.00003 0.00000 0.00000 0.00167 31 3 C 1S -0.00411 0.00083 0.00000 0.00000 0.00539 32 2S 0.00715 -0.00314 0.00000 0.00000 -0.01024 33 2PX 0.00000 0.00000 -0.01127 0.01072 0.00000 34 2PY -0.00486 -0.00307 0.00000 0.00000 -0.01224 35 2PZ -0.00876 0.01172 0.00000 0.00000 0.00005 36 3S 0.00426 -0.00328 0.00000 0.00000 -0.01428 37 3PX 0.00000 0.00000 -0.00879 0.00985 0.00000 38 3PY -0.00054 -0.00195 0.00000 0.00000 -0.00553 39 3PZ 0.00056 0.00190 0.00000 0.00000 0.00172 40 4XX -0.00023 0.00010 0.00000 0.00000 0.00045 41 4YY 0.00036 -0.00052 0.00000 0.00000 0.00045 42 4ZZ -0.00076 0.00074 0.00000 0.00000 -0.00011 43 4XY 0.00000 0.00000 0.00008 -0.00031 0.00000 44 4XZ 0.00000 0.00000 0.00016 0.00003 0.00000 45 4YZ 0.00052 -0.00001 0.00000 0.00000 0.00058 46 4 C 1S -0.00204 0.00122 0.00000 0.00000 -0.00097 47 2S 0.00435 -0.00214 0.00000 0.00000 0.00214 48 2PX 0.00000 0.00000 -0.00736 0.00708 0.00000 49 2PY 0.01061 -0.00411 0.00000 0.00000 0.00343 50 2PZ 0.00447 -0.00170 0.00000 0.00000 0.00200 51 3S 0.00675 -0.00429 0.00000 0.00000 0.00382 52 3PX 0.00000 0.00000 -0.00497 0.00534 0.00000 53 3PY 0.00428 -0.00191 0.00000 0.00000 0.00173 54 3PZ 0.00144 0.00006 0.00000 0.00000 0.00207 55 4XX -0.00023 0.00010 0.00000 0.00000 -0.00003 56 4YY 0.00024 -0.00032 0.00000 0.00000 -0.00038 57 4ZZ -0.00032 0.00036 0.00000 0.00000 0.00001 58 4XY 0.00000 0.00000 -0.00034 0.00029 0.00000 59 4XZ 0.00000 0.00000 -0.00029 0.00052 0.00000 60 4YZ 0.00038 -0.00001 0.00000 0.00000 0.00005 61 5 C 1S 0.00012 -0.00007 0.00000 0.00000 0.00013 62 2S -0.00030 0.00047 0.00000 0.00000 -0.00041 63 2PX 0.00000 0.00000 0.00080 -0.00521 0.00000 64 2PY 0.00084 -0.00022 0.00000 0.00000 -0.00017 65 2PZ -0.00212 0.00151 0.00000 0.00000 0.00092 66 3S -0.00020 0.00142 0.00000 0.00000 -0.00132 67 3PX 0.00000 0.00000 0.00146 -0.00459 0.00000 68 3PY 0.00103 -0.00042 0.00000 0.00000 0.00008 69 3PZ -0.00176 0.00161 0.00000 0.00000 0.00100 70 4XX -0.00001 -0.00002 0.00000 0.00000 -0.00004 71 4YY 0.00011 0.00009 0.00000 0.00000 0.00034 72 4ZZ 0.00000 -0.00012 0.00000 0.00000 -0.00011 73 4XY 0.00000 0.00000 0.00005 -0.00021 0.00000 74 4XZ 0.00000 0.00000 -0.00030 0.00035 0.00000 75 4YZ 0.00031 -0.00010 0.00000 0.00000 0.00019 76 6 H 1S 0.00167 0.00183 0.00000 0.00000 -0.00976 77 2S 0.00384 -0.00203 0.00000 0.00000 -0.01391 78 3PX 0.00000 0.00000 0.00011 -0.00040 0.00000 79 3PY 0.00001 -0.00029 0.00000 0.00000 0.00013 80 3PZ -0.00025 0.00013 0.00000 0.00000 -0.00029 81 7 H 1S 0.00462 -0.00405 0.00000 0.00000 0.01276 82 2S 0.00794 -0.00334 0.00000 0.00000 0.01804 83 3PX 0.00000 0.00000 -0.00012 -0.00006 0.00000 84 3PY -0.00012 0.00026 0.00000 0.00000 -0.00018 85 3PZ 0.00015 -0.00004 0.00000 0.00000 -0.00026 86 8 H 1S -0.00419 0.00736 0.00000 0.00000 -0.00460 87 2S -0.00831 0.00991 0.00000 0.00000 -0.00293 88 3PX 0.00000 0.00000 -0.00031 0.00033 0.00000 89 3PY -0.00006 -0.00006 0.00000 0.00000 -0.00019 90 3PZ -0.00006 -0.00014 0.00000 0.00000 0.00032 91 9 H 1S -0.00241 0.00017 0.00000 0.00000 -0.00112 92 2S -0.00334 0.00004 0.00000 0.00000 -0.00304 93 3PX 0.00000 0.00000 -0.00019 0.00022 0.00000 94 3PY 0.00008 -0.00002 0.00000 0.00000 0.00008 95 3PZ 0.00012 -0.00003 0.00000 0.00000 0.00005 96 10 H 1S 0.00083 -0.00011 0.00000 0.00000 0.00087 97 2S 0.00203 -0.00045 0.00000 0.00000 0.00277 98 3PX 0.00000 0.00000 0.00004 -0.00016 0.00000 99 3PY 0.00001 -0.00003 0.00000 0.00000 -0.00007 100 3PZ -0.00006 0.00005 0.00000 0.00000 0.00002 101 11 H 1S -0.00100 -0.00153 0.00000 0.00000 -0.00212 102 2S -0.00302 -0.00220 0.00000 0.00000 -0.00428 103 3PX 0.00000 0.00000 0.00008 -0.00020 0.00000 104 3PY 0.00001 0.00005 0.00000 0.00000 0.00010 105 3PZ 0.00001 -0.00004 0.00000 0.00000 -0.00003 106 12 B 1S -0.00022 -0.00092 0.00000 0.00000 -0.00269 107 2S 0.00073 0.00213 0.00000 0.00000 0.00496 108 2PX 0.00000 0.00000 0.00319 -0.00898 0.00000 109 2PY 0.00113 0.00409 0.00000 0.00000 0.00871 110 2PZ 0.00069 0.00406 0.00000 0.00000 0.00663 111 3S 0.00094 0.00203 0.00000 0.00000 0.00698 112 3PX 0.00000 0.00000 0.00304 -0.00763 0.00000 113 3PY 0.00177 0.00069 0.00000 0.00000 0.00365 114 3PZ -0.00093 0.00109 0.00000 0.00000 0.00213 115 4XX 0.00001 -0.00012 0.00000 0.00000 -0.00013 116 4YY 0.00012 0.00032 0.00000 0.00000 0.00020 117 4ZZ -0.00041 0.00008 0.00000 0.00000 -0.00001 118 4XY 0.00000 0.00000 0.00006 -0.00023 0.00000 119 4XZ 0.00000 0.00000 0.00003 -0.00035 0.00000 120 4YZ -0.00021 0.00048 0.00000 0.00000 0.00055 31 32 33 34 35 31 3 C 1S 2.05225 32 2S -0.06128 0.32120 33 2PX 0.00000 0.00000 0.36694 34 2PY 0.00000 0.00000 0.00000 0.41079 35 2PZ 0.00579 -0.01647 0.00000 0.00000 0.38711 36 3S -0.16583 0.25465 0.00000 0.00000 -0.03928 37 3PX 0.00000 0.00000 0.28629 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.13184 0.00000 39 3PZ 0.00135 0.01599 0.00000 0.00000 0.07718 40 4XX -0.01115 -0.01586 0.00000 0.00000 -0.00030 41 4YY -0.01642 -0.00407 0.00000 0.00000 -0.01230 42 4ZZ -0.01621 -0.00475 0.00000 0.00000 0.01581 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.00513 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.01622 0.00000 46 4 C 1S 0.01741 -0.03341 0.00000 0.06817 0.03966 47 2S -0.03455 0.05882 0.00000 -0.14277 -0.07853 48 2PX 0.00000 0.00000 0.19697 0.00000 0.00000 49 2PY -0.07013 0.14191 0.00000 -0.23135 -0.13791 50 2PZ -0.03798 0.08240 0.00000 -0.14019 -0.06373 51 3S 0.00011 0.02775 0.00000 -0.09999 -0.10222 52 3PX 0.00000 0.00000 0.12855 0.00000 0.00000 53 3PY -0.00746 0.03299 0.00000 -0.04914 -0.04228 54 3PZ -0.00950 0.01793 0.00000 -0.08728 0.00304 55 4XX 0.00205 -0.00449 0.00000 0.00521 0.00377 56 4YY -0.00411 0.00715 0.00000 0.00486 -0.00876 57 4ZZ 0.00083 -0.00314 0.00000 0.00307 0.01172 58 4XY 0.00000 0.00000 0.01127 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.01072 0.00000 0.00000 60 4YZ -0.00539 0.01024 0.00000 -0.01224 -0.00005 61 5 C 1S -0.00379 0.00952 0.00000 -0.01053 -0.01215 62 2S 0.00971 -0.02104 0.00000 0.02534 0.02850 63 2PX 0.00000 0.00000 -0.06382 0.00000 0.00000 64 2PY 0.00913 -0.01780 0.00000 0.02247 0.01417 65 2PZ 0.01155 -0.03345 0.00000 0.02476 0.03127 66 3S -0.00255 -0.01269 0.00000 0.00563 0.06950 67 3PX 0.00000 0.00000 -0.07578 0.00000 0.00000 68 3PY -0.00620 0.00586 0.00000 -0.01420 -0.01629 69 3PZ 0.00179 -0.01152 0.00000 -0.01461 0.03549 70 4XX 0.00017 0.00010 0.00000 0.00019 0.00024 71 4YY -0.00048 0.00179 0.00000 -0.00283 -0.00164 72 4ZZ -0.00016 0.00029 0.00000 -0.00279 -0.00198 73 4XY 0.00000 0.00000 -0.00128 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00808 0.00000 0.00000 75 4YZ -0.00191 0.00404 0.00000 -0.00792 -0.00508 76 6 H 1S -0.00906 0.02008 0.00000 0.03052 -0.01848 77 2S -0.01734 0.03689 0.00000 0.06942 -0.05035 78 3PX 0.00000 0.00000 -0.00246 0.00000 0.00000 79 3PY 0.00007 -0.00015 0.00000 0.00007 0.00003 80 3PZ 0.00038 -0.00077 0.00000 -0.00137 0.00065 81 7 H 1S 0.01331 -0.02806 0.00000 -0.04852 0.00518 82 2S 0.02197 -0.03989 0.00000 -0.12248 0.00716 83 3PX 0.00000 0.00000 0.00517 0.00000 0.00000 84 3PY 0.00065 -0.00141 0.00000 -0.00459 0.00150 85 3PZ -0.00076 0.00159 0.00000 0.00267 -0.00113 86 8 H 1S -0.05986 0.11139 0.00000 0.00000 0.25765 87 2S -0.02092 0.03792 0.00000 0.00000 0.30288 88 3PX 0.00000 0.00000 0.01010 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00733 0.00000 90 3PZ 0.00576 -0.01000 0.00000 0.00000 -0.00778 91 9 H 1S 0.01331 -0.02806 0.00000 0.04852 0.00518 92 2S 0.02197 -0.03989 0.00000 0.12248 0.00716 93 3PX 0.00000 0.00000 0.00517 0.00000 0.00000 94 3PY -0.00065 0.00141 0.00000 -0.00459 -0.00150 95 3PZ -0.00076 0.00159 0.00000 -0.00267 -0.00113 96 10 H 1S -0.00906 0.02008 0.00000 -0.03052 -0.01848 97 2S -0.01734 0.03689 0.00000 -0.06942 -0.05035 98 3PX 0.00000 0.00000 -0.00246 0.00000 0.00000 99 3PY -0.00007 0.00015 0.00000 0.00007 -0.00003 100 3PZ 0.00038 -0.00077 0.00000 0.00137 0.00065 101 11 H 1S -0.00150 0.00121 0.00000 0.00000 -0.00301 102 2S 0.00280 -0.00551 0.00000 0.00000 -0.00419 103 3PX 0.00000 0.00000 -0.00266 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 -0.00057 0.00000 105 3PZ -0.00004 0.00008 0.00000 0.00000 -0.00024 106 12 B 1S -0.00394 0.00833 0.00000 0.00000 -0.00839 107 2S 0.00736 -0.01225 0.00000 0.00000 0.01837 108 2PX 0.00000 0.00000 -0.10502 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 -0.03664 0.00000 110 2PZ 0.00950 -0.01621 0.00000 0.00000 0.02249 111 3S 0.02050 -0.02893 0.00000 0.00000 0.04099 112 3PX 0.00000 0.00000 -0.09975 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 -0.00523 0.00000 114 3PZ 0.01567 -0.02145 0.00000 0.00000 0.01336 115 4XX -0.00019 0.00025 0.00000 0.00000 0.00014 116 4YY 0.00063 -0.00053 0.00000 0.00000 0.00151 117 4ZZ 0.00091 -0.00187 0.00000 0.00000 0.00149 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 -0.00118 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00439 0.00000 36 37 38 39 40 36 3S 0.29358 37 3PX 0.00000 0.22982 38 3PY 0.00000 0.00000 0.05966 39 3PZ -0.02846 0.00000 0.00000 0.03720 40 4XX -0.01157 0.00000 0.00000 -0.00066 0.00092 41 4YY -0.00454 0.00000 0.00000 -0.00134 0.00032 42 4ZZ -0.00117 0.00000 0.00000 0.00051 0.00024 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00322 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.00413 0.00000 0.00000 46 4 C 1S -0.01269 0.00000 0.01277 0.00893 0.00214 47 2S 0.04817 0.00000 -0.03401 -0.02948 -0.00461 48 2PX 0.00000 0.13753 0.00000 0.00000 0.00000 49 2PY 0.14421 0.00000 -0.06299 -0.02682 -0.00572 50 2PZ 0.00909 0.00000 -0.06339 0.04058 -0.00232 51 3S 0.00036 0.00000 -0.01039 -0.01982 -0.00251 52 3PX 0.00000 0.09001 0.00000 0.00000 0.00000 53 3PY -0.00786 0.00000 -0.00067 0.01403 -0.00099 54 3PZ -0.00560 0.00000 -0.02740 0.01638 -0.00052 55 4XX -0.00256 0.00000 0.00113 0.00078 0.00030 56 4YY 0.00426 0.00000 0.00054 0.00056 -0.00023 57 4ZZ -0.00328 0.00000 0.00195 0.00190 0.00010 58 4XY 0.00000 0.00879 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00985 0.00000 0.00000 0.00000 60 4YZ 0.01428 0.00000 -0.00553 -0.00172 -0.00045 61 5 C 1S 0.00497 0.00000 -0.01454 0.00380 0.00004 62 2S -0.02601 0.00000 0.03120 0.00299 0.00026 63 2PX 0.00000 -0.08342 0.00000 0.00000 0.00000 64 2PY -0.11827 0.00000 0.06518 0.03619 0.00030 65 2PZ 0.02481 0.00000 0.01256 -0.04770 -0.00064 66 3S -0.01868 0.00000 0.03398 0.01299 0.00006 67 3PX 0.00000 -0.08373 0.00000 0.00000 0.00000 68 3PY -0.00940 0.00000 0.00604 0.00200 -0.00027 69 3PZ 0.01162 0.00000 -0.00905 -0.01211 -0.00018 70 4XX -0.00096 0.00000 -0.00008 0.00086 0.00004 71 4YY -0.00066 0.00000 -0.00373 0.00208 0.00002 72 4ZZ 0.00279 0.00000 0.00027 -0.00281 -0.00012 73 4XY 0.00000 -0.00155 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00594 0.00000 0.00000 0.00000 75 4YZ 0.00613 0.00000 -0.00377 -0.00155 -0.00015 76 6 H 1S 0.05775 0.00000 0.04024 -0.00709 -0.00019 77 2S 0.08325 0.00000 0.07021 -0.01396 -0.00062 78 3PX 0.00000 -0.00284 0.00000 0.00000 0.00000 79 3PY -0.00078 0.00000 0.00006 -0.00012 -0.00001 80 3PZ 0.00165 0.00000 0.00044 -0.00118 0.00001 81 7 H 1S -0.07096 0.00000 -0.01253 0.01946 0.00069 82 2S -0.10666 0.00000 -0.04040 0.03571 0.00174 83 3PX 0.00000 0.00372 0.00000 0.00000 0.00000 84 3PY 0.00020 0.00000 -0.00161 -0.00024 0.00010 85 3PZ 0.00130 0.00000 0.00093 0.00037 -0.00002 86 8 H 1S 0.08134 0.00000 0.00000 0.05141 -0.00618 87 2S 0.03007 0.00000 0.00000 0.04492 -0.00329 88 3PX 0.00000 0.00802 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00224 0.00000 0.00000 90 3PZ -0.00736 0.00000 0.00000 -0.00229 0.00049 91 9 H 1S -0.07096 0.00000 0.01253 0.01946 0.00069 92 2S -0.10666 0.00000 0.04040 0.03571 0.00174 93 3PX 0.00000 0.00372 0.00000 0.00000 0.00000 94 3PY -0.00020 0.00000 -0.00161 0.00024 -0.00010 95 3PZ 0.00130 0.00000 -0.00093 0.00037 -0.00002 96 10 H 1S 0.05775 0.00000 -0.04024 -0.00709 -0.00019 97 2S 0.08325 0.00000 -0.07021 -0.01396 -0.00062 98 3PX 0.00000 -0.00284 0.00000 0.00000 0.00000 99 3PY 0.00078 0.00000 0.00006 0.00012 0.00001 100 3PZ 0.00165 0.00000 -0.00044 -0.00118 0.00001 101 11 H 1S 0.04763 0.00000 0.00000 -0.02230 -0.00014 102 2S 0.08488 0.00000 0.00000 -0.04774 -0.00023 103 3PX 0.00000 -0.00260 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 -0.00079 0.00000 0.00000 105 3PZ 0.00088 0.00000 0.00000 -0.00026 0.00001 106 12 B 1S 0.02306 0.00000 0.00000 -0.00725 -0.00004 107 2S -0.07849 0.00000 0.00000 0.03501 0.00074 108 2PX 0.00000 -0.10772 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 -0.06399 0.00000 0.00000 110 2PZ -0.12262 0.00000 0.00000 0.04978 0.00064 111 3S -0.11344 0.00000 0.00000 0.04800 0.00149 112 3PX 0.00000 -0.09840 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 -0.01671 0.00000 0.00000 114 3PZ -0.04181 0.00000 0.00000 0.00788 0.00073 115 4XX 0.00229 0.00000 0.00000 -0.00089 -0.00002 116 4YY -0.00485 0.00000 0.00000 0.00312 0.00007 117 4ZZ 0.00100 0.00000 0.00000 -0.00251 -0.00002 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 -0.00231 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 -0.00610 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00122 42 4ZZ -0.00073 0.00141 43 4XY 0.00000 0.00000 0.00072 44 4XZ 0.00000 0.00000 0.00000 0.00017 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00102 46 4 C 1S -0.00445 0.00076 0.00000 0.00000 -0.00504 47 2S 0.00694 -0.00249 0.00000 0.00000 0.01007 48 2PX 0.00000 0.00000 -0.01149 -0.00472 0.00000 49 2PY -0.00352 -0.00324 0.00000 0.00000 0.01090 50 2PZ 0.00793 -0.01345 0.00000 0.00000 -0.00176 51 3S 0.00766 -0.00489 0.00000 0.00000 0.00945 52 3PX 0.00000 0.00000 -0.00901 -0.00305 0.00000 53 3PY 0.00019 -0.00304 0.00000 0.00000 0.00196 54 3PZ 0.00209 -0.00310 0.00000 0.00000 0.00133 55 4XX -0.00032 0.00017 0.00000 0.00000 -0.00038 56 4YY 0.00036 -0.00076 0.00000 0.00000 -0.00052 57 4ZZ -0.00052 0.00074 0.00000 0.00000 0.00001 58 4XY 0.00000 0.00000 0.00008 -0.00016 0.00000 59 4XZ 0.00000 0.00000 0.00031 0.00003 0.00000 60 4YZ -0.00045 0.00011 0.00000 0.00000 0.00058 61 5 C 1S 0.00104 -0.00200 0.00000 0.00000 -0.00091 62 2S -0.00191 0.00447 0.00000 0.00000 0.00176 63 2PX 0.00000 0.00000 -0.00998 -0.00319 0.00000 64 2PY -0.00027 0.00168 0.00000 0.00000 0.00040 65 2PZ -0.00291 0.00964 0.00000 0.00000 0.00684 66 3S -0.00335 0.00541 0.00000 0.00000 0.00249 67 3PX 0.00000 0.00000 -0.00747 -0.00192 0.00000 68 3PY 0.00033 -0.00046 0.00000 0.00000 0.00096 69 3PZ -0.00186 0.00415 0.00000 0.00000 0.00206 70 4XX 0.00004 -0.00018 0.00000 0.00000 -0.00017 71 4YY 0.00010 -0.00044 0.00000 0.00000 -0.00023 72 4ZZ 0.00015 0.00015 0.00000 0.00000 0.00037 73 4XY 0.00000 0.00000 0.00010 -0.00005 0.00000 74 4XZ 0.00000 0.00000 -0.00045 -0.00016 0.00000 75 4YZ -0.00007 -0.00017 0.00000 0.00000 0.00033 76 6 H 1S 0.00022 -0.00248 0.00000 0.00000 0.00064 77 2S 0.00107 -0.00471 0.00000 0.00000 -0.00011 78 3PX 0.00000 0.00000 0.00028 -0.00008 0.00000 79 3PY 0.00001 0.00003 0.00000 0.00000 -0.00006 80 3PZ -0.00006 0.00016 0.00000 0.00000 -0.00007 81 7 H 1S 0.00818 -0.00480 0.00000 0.00000 0.00386 82 2S 0.00789 -0.00586 0.00000 0.00000 0.00840 83 3PX 0.00000 0.00000 0.00032 -0.00011 0.00000 84 3PY -0.00035 0.00025 0.00000 0.00000 0.00015 85 3PZ -0.00014 -0.00008 0.00000 0.00000 -0.00001 86 8 H 1S -0.01081 0.01093 0.00000 0.00000 0.00000 87 2S -0.01262 0.01573 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 -0.00012 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 -0.00025 90 3PZ 0.00035 -0.00020 0.00000 0.00000 0.00000 91 9 H 1S 0.00818 -0.00480 0.00000 0.00000 -0.00386 92 2S 0.00789 -0.00586 0.00000 0.00000 -0.00840 93 3PX 0.00000 0.00000 -0.00032 -0.00011 0.00000 94 3PY 0.00035 -0.00025 0.00000 0.00000 0.00015 95 3PZ -0.00014 -0.00008 0.00000 0.00000 0.00001 96 10 H 1S 0.00022 -0.00248 0.00000 0.00000 -0.00064 97 2S 0.00107 -0.00471 0.00000 0.00000 0.00011 98 3PX 0.00000 0.00000 -0.00028 -0.00008 0.00000 99 3PY -0.00001 -0.00003 0.00000 0.00000 -0.00006 100 3PZ -0.00006 0.00016 0.00000 0.00000 0.00007 101 11 H 1S -0.00023 0.00081 0.00000 0.00000 0.00000 102 2S -0.00144 0.00321 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 -0.00003 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00004 105 3PZ 0.00002 -0.00003 0.00000 0.00000 0.00000 106 12 B 1S -0.00024 0.00014 0.00000 0.00000 0.00000 107 2S 0.00039 -0.00041 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 -0.00166 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00362 110 2PZ -0.00012 0.00031 0.00000 0.00000 0.00000 111 3S 0.00103 -0.00081 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.00000 -0.00110 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00000 0.00259 114 3PZ -0.00058 0.00144 0.00000 0.00000 0.00000 115 4XX 0.00003 -0.00003 0.00000 0.00000 0.00000 116 4YY 0.00005 -0.00017 0.00000 0.00000 0.00000 117 4ZZ -0.00022 0.00055 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00052 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00015 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 46 47 48 49 50 46 4 C 1S 2.05303 47 2S -0.06532 0.33179 48 2PX 0.00000 0.00000 0.33025 49 2PY -0.00452 0.01271 0.00000 0.39629 50 2PZ 0.00627 -0.01572 0.00000 0.01209 0.42005 51 3S -0.15881 0.25362 0.00000 0.03033 -0.02435 52 3PX 0.00000 0.00000 0.23913 0.00000 0.00000 53 3PY 0.00848 -0.02871 0.00000 0.10288 0.04990 54 3PZ -0.00005 0.00494 0.00000 0.02660 0.12961 55 4XX -0.01110 -0.01613 0.00000 0.00012 -0.00044 56 4YY -0.01565 -0.00565 0.00000 -0.00020 0.01505 57 4ZZ -0.01613 -0.00456 0.00000 -0.00276 -0.01136 58 4XY 0.00000 0.00000 0.00479 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.00298 0.00000 0.00000 60 4YZ -0.00039 0.00116 0.00000 0.01784 -0.00204 61 5 C 1S 0.01710 -0.03219 0.00000 0.00263 0.07696 62 2S -0.03206 0.05423 0.00000 -0.00722 -0.15285 63 2PX 0.00000 0.00000 0.20979 0.00000 0.00000 64 2PY -0.00243 -0.00300 0.00000 0.01563 -0.00876 65 2PZ -0.08278 0.17357 0.00000 -0.01585 -0.31103 66 3S -0.00911 0.02827 0.00000 0.01110 -0.13452 67 3PX 0.00000 0.00000 0.14057 0.00000 0.00000 68 3PY -0.00458 0.00992 0.00000 0.02625 0.00727 69 3PZ -0.01327 0.04002 0.00000 -0.00067 -0.08202 70 4XX 0.00266 -0.00543 0.00000 -0.00030 0.00801 71 4YY 0.00356 -0.00827 0.00000 0.00189 0.01390 72 4ZZ -0.00685 0.01265 0.00000 -0.00053 -0.00679 73 4XY 0.00000 0.00000 -0.00093 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.01253 0.00000 0.00000 75 4YZ 0.00007 0.00027 0.00000 0.01173 0.00086 76 6 H 1S -0.00128 0.00224 0.00000 0.00321 -0.00397 77 2S -0.00232 0.00265 0.00000 0.00289 -0.00833 78 3PX 0.00000 0.00000 -0.00350 0.00000 0.00000 79 3PY 0.00004 -0.00013 0.00000 -0.00014 0.00015 80 3PZ 0.00001 0.00011 0.00000 0.00029 -0.00005 81 7 H 1S -0.00812 0.01842 0.00000 0.03040 0.01607 82 2S -0.01370 0.03003 0.00000 0.07802 0.03789 83 3PX 0.00000 0.00000 -0.00153 0.00000 0.00000 84 3PY -0.00032 0.00061 0.00000 0.00110 0.00054 85 3PZ 0.00027 -0.00062 0.00000 -0.00057 -0.00024 86 8 H 1S 0.01241 -0.02664 0.00000 -0.02863 -0.04016 87 2S 0.01757 -0.03314 0.00000 -0.06692 -0.10627 88 3PX 0.00000 0.00000 0.00507 0.00000 0.00000 89 3PY 0.00098 -0.00206 0.00000 -0.00413 -0.00317 90 3PZ 0.00005 -0.00019 0.00000 -0.00159 -0.00171 91 9 H 1S -0.05770 0.10818 0.00000 -0.22005 0.14013 92 2S -0.01465 0.02600 0.00000 -0.25816 0.17297 93 3PX 0.00000 0.00000 0.00867 0.00000 0.00000 94 3PY -0.00497 0.00866 0.00000 -0.00343 0.00691 95 3PZ 0.00314 -0.00553 0.00000 0.00665 0.00305 96 10 H 1S 0.01223 -0.02557 0.00000 0.01975 0.04014 97 2S 0.01686 -0.03113 0.00000 0.05613 0.08981 98 3PX 0.00000 0.00000 0.00545 0.00000 0.00000 99 3PY 0.00036 -0.00069 0.00000 -0.00005 -0.00001 100 3PZ -0.00128 0.00275 0.00000 -0.00155 -0.00651 101 11 H 1S -0.00635 0.01687 0.00000 -0.00174 -0.02400 102 2S -0.01231 0.03571 0.00000 0.00138 -0.07398 103 3PX 0.00000 0.00000 -0.00011 0.00000 0.00000 104 3PY -0.00009 0.00027 0.00000 0.00024 -0.00016 105 3PZ 0.00004 0.00002 0.00000 -0.00003 0.00028 106 12 B 1S -0.00430 0.01003 0.00000 0.00254 -0.01520 107 2S 0.00629 -0.01997 0.00000 -0.00892 0.02968 108 2PX 0.00000 0.00000 0.00812 0.00000 0.00000 109 2PY -0.01021 0.02717 0.00000 0.01292 -0.02728 110 2PZ 0.00888 -0.02773 0.00000 -0.00345 0.02725 111 3S 0.01347 -0.03095 0.00000 -0.03261 0.05208 112 3PX 0.00000 0.00000 -0.00208 0.00000 0.00000 113 3PY -0.01079 0.02209 0.00000 0.01122 -0.04560 114 3PZ 0.00423 -0.00565 0.00000 -0.00742 -0.01358 115 4XX -0.00028 0.00037 0.00000 -0.00058 0.00034 116 4YY 0.00126 -0.00280 0.00000 -0.00097 0.00399 117 4ZZ -0.00146 0.00367 0.00000 -0.00009 -0.00904 118 4XY 0.00000 0.00000 -0.00829 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00285 0.00000 0.00000 120 4YZ 0.00075 -0.00115 0.00000 -0.00006 0.00564 51 52 53 54 55 51 3S 0.23512 52 3PX 0.00000 0.17467 53 3PY 0.00111 0.00000 0.06723 54 3PZ -0.00112 0.00000 0.02589 0.05117 55 4XX -0.01142 0.00000 0.00071 -0.00049 0.00094 56 4YY -0.00341 0.00000 0.00205 0.00288 0.00029 57 4ZZ -0.00363 0.00000 -0.00002 -0.00217 0.00030 58 4XY 0.00000 0.00295 0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.00255 0.00000 0.00000 0.00000 60 4YZ -0.00177 0.00000 -0.00008 0.00021 0.00004 61 5 C 1S -0.00040 0.00000 -0.00670 0.00528 0.00210 62 2S 0.02740 0.00000 0.02091 -0.02371 -0.00436 63 2PX 0.00000 0.15663 0.00000 0.00000 0.00000 64 2PY 0.06731 0.00000 0.09954 0.01373 -0.00115 65 2PZ 0.14922 0.00000 -0.08341 -0.10342 -0.00593 66 3S 0.01209 0.00000 0.03227 -0.01152 -0.00283 67 3PX 0.00000 0.10652 0.00000 0.00000 0.00000 68 3PY 0.02392 0.00000 0.02064 0.00463 -0.00051 69 3PZ 0.02357 0.00000 -0.03012 -0.02429 -0.00110 70 4XX -0.00299 0.00000 0.00087 0.00185 0.00031 71 4YY -0.00821 0.00000 0.00151 0.00375 0.00033 72 4ZZ 0.01092 0.00000 -0.00316 -0.00212 -0.00047 73 4XY 0.00000 -0.00084 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00912 0.00000 0.00000 0.00000 75 4YZ -0.00106 0.00000 0.00113 0.00067 0.00002 76 6 H 1S 0.01375 0.00000 0.00798 0.00250 0.00006 77 2S 0.02636 0.00000 0.02032 0.00038 -0.00013 78 3PX 0.00000 -0.00291 0.00000 0.00000 0.00000 79 3PY -0.00023 0.00000 0.00051 0.00022 -0.00001 80 3PZ -0.00099 0.00000 -0.00014 0.00075 0.00002 81 7 H 1S 0.04848 0.00000 0.02104 0.02513 -0.00018 82 2S 0.07025 0.00000 0.04126 0.03567 -0.00071 83 3PX 0.00000 -0.00168 0.00000 0.00000 0.00000 84 3PY -0.00069 0.00000 -0.00022 0.00014 -0.00002 85 3PZ -0.00004 0.00000 0.00022 -0.00095 -0.00001 86 8 H 1S -0.06001 0.00000 -0.01960 0.00026 0.00074 87 2S -0.07062 0.00000 -0.03936 -0.01572 0.00163 88 3PX 0.00000 0.00331 0.00000 0.00000 0.00000 89 3PY -0.00132 0.00000 -0.00112 -0.00185 0.00007 90 3PZ 0.00127 0.00000 -0.00026 -0.00076 0.00007 91 9 H 1S 0.07691 0.00000 -0.04008 0.03222 -0.00616 92 2S 0.02065 0.00000 -0.01779 0.03707 -0.00317 93 3PX 0.00000 0.00631 0.00000 0.00000 0.00000 94 3PY 0.00627 0.00000 -0.00097 0.00224 -0.00042 95 3PZ -0.00404 0.00000 0.00267 0.00125 0.00026 96 10 H 1S -0.07159 0.00000 -0.02132 0.01447 0.00063 97 2S -0.08007 0.00000 -0.03065 0.02257 0.00147 98 3PX 0.00000 0.00411 0.00000 0.00000 0.00000 99 3PY -0.00221 0.00000 0.00061 0.00070 -0.00004 100 3PZ 0.00095 0.00000 -0.00302 -0.00233 -0.00010 101 11 H 1S 0.01325 0.00000 -0.03400 -0.01181 0.00024 102 2S 0.02026 0.00000 -0.06244 -0.02919 0.00028 103 3PX 0.00000 -0.00009 0.00000 0.00000 0.00000 104 3PY 0.00012 0.00000 -0.00063 -0.00030 0.00000 105 3PZ 0.00031 0.00000 -0.00062 -0.00007 0.00002 106 12 B 1S 0.01328 0.00000 -0.00594 -0.01036 -0.00018 107 2S 0.00647 0.00000 0.03273 0.01016 -0.00023 108 2PX 0.00000 0.00427 0.00000 0.00000 0.00000 109 2PY 0.01598 0.00000 -0.05910 -0.03208 -0.00005 110 2PZ -0.00792 0.00000 0.06421 0.01556 -0.00080 111 3S 0.00252 0.00000 0.03791 0.01858 0.00022 112 3PX 0.00000 -0.00218 0.00000 0.00000 0.00000 113 3PY 0.02388 0.00000 -0.02151 -0.02245 -0.00050 114 3PZ -0.00047 0.00000 0.01001 -0.00255 0.00001 115 4XX -0.00034 0.00000 -0.00126 0.00008 0.00004 116 4YY -0.00246 0.00000 0.00317 0.00195 -0.00001 117 4ZZ 0.00232 0.00000 -0.00292 -0.00282 -0.00009 118 4XY 0.00000 -0.00650 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00180 0.00000 0.00000 0.00000 120 4YZ -0.00299 0.00000 -0.00423 -0.00004 0.00013 56 57 58 59 60 56 4YY 0.00114 57 4ZZ -0.00043 0.00100 58 4XY 0.00000 0.00000 0.00036 59 4XZ 0.00000 0.00000 0.00036 0.00079 60 4YZ -0.00019 -0.00003 0.00000 0.00000 0.00167 61 5 C 1S 0.00325 -0.00694 0.00000 0.00000 0.00021 62 2S -0.00721 0.01159 0.00000 0.00000 -0.00091 63 2PX 0.00000 0.00000 -0.00303 -0.01395 0.00000 64 2PY -0.00084 0.00282 0.00000 0.00000 -0.01608 65 2PZ -0.01335 0.00243 0.00000 0.00000 0.00372 66 3S -0.00745 0.01164 0.00000 0.00000 -0.00077 67 3PX 0.00000 0.00000 -0.00313 -0.01113 0.00000 68 3PY 0.00019 -0.00070 0.00000 0.00000 -0.00194 69 3PZ -0.00442 0.00113 0.00000 0.00000 0.00283 70 4XX 0.00037 -0.00040 0.00000 0.00000 -0.00022 71 4YY 0.00062 -0.00024 0.00000 0.00000 0.00029 72 4ZZ -0.00038 -0.00021 0.00000 0.00000 -0.00003 73 4XY 0.00000 0.00000 -0.00003 -0.00012 0.00000 74 4XZ 0.00000 0.00000 0.00020 -0.00005 0.00000 75 4YZ 0.00002 -0.00012 0.00000 0.00000 0.00093 76 6 H 1S 0.00083 -0.00011 0.00000 0.00000 -0.00087 77 2S 0.00203 -0.00045 0.00000 0.00000 -0.00277 78 3PX 0.00000 0.00000 -0.00004 -0.00016 0.00000 79 3PY -0.00001 0.00003 0.00000 0.00000 -0.00007 80 3PZ -0.00006 0.00005 0.00000 0.00000 -0.00002 81 7 H 1S -0.00241 0.00017 0.00000 0.00000 0.00112 82 2S -0.00334 0.00004 0.00000 0.00000 0.00304 83 3PX 0.00000 0.00000 0.00019 0.00022 0.00000 84 3PY -0.00008 0.00002 0.00000 0.00000 0.00008 85 3PZ 0.00012 -0.00003 0.00000 0.00000 -0.00005 86 8 H 1S -0.00419 0.00736 0.00000 0.00000 0.00460 87 2S -0.00831 0.00991 0.00000 0.00000 0.00293 88 3PX 0.00000 0.00000 0.00031 0.00033 0.00000 89 3PY 0.00006 0.00006 0.00000 0.00000 -0.00019 90 3PZ -0.00006 -0.00014 0.00000 0.00000 -0.00032 91 9 H 1S 0.00462 -0.00405 0.00000 0.00000 -0.01276 92 2S 0.00794 -0.00334 0.00000 0.00000 -0.01804 93 3PX 0.00000 0.00000 0.00012 -0.00006 0.00000 94 3PY 0.00012 -0.00026 0.00000 0.00000 -0.00018 95 3PZ 0.00015 -0.00004 0.00000 0.00000 0.00026 96 10 H 1S 0.00167 0.00183 0.00000 0.00000 0.00976 97 2S 0.00384 -0.00203 0.00000 0.00000 0.01391 98 3PX 0.00000 0.00000 -0.00011 -0.00040 0.00000 99 3PY -0.00001 0.00029 0.00000 0.00000 0.00013 100 3PZ -0.00025 0.00013 0.00000 0.00000 0.00029 101 11 H 1S -0.00100 -0.00153 0.00000 0.00000 0.00212 102 2S -0.00302 -0.00220 0.00000 0.00000 0.00428 103 3PX 0.00000 0.00000 -0.00008 -0.00020 0.00000 104 3PY -0.00001 -0.00005 0.00000 0.00000 0.00010 105 3PZ 0.00001 -0.00004 0.00000 0.00000 0.00003 106 12 B 1S -0.00022 -0.00092 0.00000 0.00000 0.00269 107 2S 0.00073 0.00213 0.00000 0.00000 -0.00496 108 2PX 0.00000 0.00000 -0.00319 -0.00898 0.00000 109 2PY -0.00113 -0.00409 0.00000 0.00000 0.00871 110 2PZ 0.00069 0.00406 0.00000 0.00000 -0.00663 111 3S 0.00094 0.00203 0.00000 0.00000 -0.00698 112 3PX 0.00000 0.00000 -0.00304 -0.00763 0.00000 113 3PY -0.00177 -0.00069 0.00000 0.00000 0.00365 114 3PZ -0.00093 0.00109 0.00000 0.00000 -0.00213 115 4XX 0.00001 -0.00012 0.00000 0.00000 0.00013 116 4YY 0.00012 0.00032 0.00000 0.00000 -0.00020 117 4ZZ -0.00041 0.00008 0.00000 0.00000 0.00001 118 4XY 0.00000 0.00000 0.00006 0.00023 0.00000 119 4XZ 0.00000 0.00000 -0.00003 -0.00035 0.00000 120 4YZ 0.00021 -0.00048 0.00000 0.00000 0.00055 61 62 63 64 65 61 5 C 1S 2.05493 62 2S -0.06257 0.32006 63 2PX 0.00000 0.00000 0.32514 64 2PY -0.01501 0.03051 0.00000 0.41494 65 2PZ 0.00667 -0.01129 0.00000 -0.03373 0.40573 66 3S -0.18214 0.27484 0.00000 0.07011 -0.02225 67 3PX 0.00000 0.00000 0.24528 0.00000 0.00000 68 3PY -0.00142 -0.01252 0.00000 0.07561 -0.00048 69 3PZ 0.00032 -0.00914 0.00000 -0.03774 0.11121 70 4XX -0.01168 -0.01387 0.00000 0.00419 -0.00327 71 4YY -0.01549 -0.00490 0.00000 -0.00868 -0.01451 72 4ZZ -0.01557 -0.00482 0.00000 0.00281 0.01538 73 4XY 0.00000 0.00000 0.00167 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00684 0.00000 0.00000 75 4YZ 0.00016 0.00021 0.00000 -0.01042 -0.00040 76 6 H 1S -0.00774 0.01524 0.00000 0.02341 -0.01349 77 2S -0.01690 0.03262 0.00000 0.06258 -0.03034 78 3PX 0.00000 0.00000 0.00132 0.00000 0.00000 79 3PY -0.00037 0.00094 0.00000 0.00152 -0.00097 80 3PZ -0.00034 0.00086 0.00000 0.00131 -0.00083 81 7 H 1S -0.00052 0.00064 0.00000 0.00339 0.00130 82 2S 0.00196 -0.00313 0.00000 0.00531 -0.00313 83 3PX 0.00000 0.00000 -0.00368 0.00000 0.00000 84 3PY 0.00001 -0.00006 0.00000 -0.00023 0.00002 85 3PZ 0.00000 0.00013 0.00000 0.00032 -0.00031 86 8 H 1S -0.00840 0.01823 0.00000 0.00438 0.03250 87 2S -0.01598 0.03280 0.00000 0.01303 0.08503 88 3PX 0.00000 0.00000 -0.00250 0.00000 0.00000 89 3PY -0.00023 0.00045 0.00000 -0.00026 0.00144 90 3PZ -0.00015 0.00026 0.00000 0.00005 0.00070 91 9 H 1S 0.01012 -0.02238 0.00000 0.02748 -0.04913 92 2S 0.01048 -0.01874 0.00000 0.09150 -0.13362 93 3PX 0.00000 0.00000 0.00518 0.00000 0.00000 94 3PY 0.00050 -0.00102 0.00000 -0.00046 -0.00055 95 3PZ 0.00092 -0.00181 0.00000 0.00070 -0.00529 96 10 H 1S -0.05675 0.10590 0.00000 -0.23798 -0.10238 97 2S -0.01324 0.02614 0.00000 -0.31063 -0.10188 98 3PX 0.00000 0.00000 0.00910 0.00000 0.00000 99 3PY -0.00588 0.00983 0.00000 -0.00375 -0.00618 100 3PZ -0.00188 0.00296 0.00000 -0.00789 0.00652 101 11 H 1S 0.00962 -0.02345 0.00000 -0.02081 0.02881 102 2S 0.02639 -0.04727 0.00000 -0.05031 0.09413 103 3PX 0.00000 0.00000 0.00321 0.00000 0.00000 104 3PY 0.00093 -0.00147 0.00000 -0.00220 0.00147 105 3PZ -0.00010 -0.00006 0.00000 0.00018 -0.00088 106 12 B 1S 0.02052 -0.03737 0.00000 -0.06871 0.04735 107 2S -0.03134 0.05592 0.00000 0.11202 -0.07703 108 2PX 0.00000 0.00000 0.15253 0.00000 0.00000 109 2PY 0.06416 -0.12900 0.00000 -0.19274 0.14259 110 2PZ -0.03662 0.07440 0.00000 0.12204 -0.06662 111 3S -0.00282 0.03446 0.00000 0.12964 -0.08493 112 3PX 0.00000 0.00000 0.12448 0.00000 0.00000 113 3PY 0.01105 -0.03167 0.00000 -0.06777 0.08334 114 3PZ 0.01050 0.00596 0.00000 0.03802 0.01115 115 4XX 0.00180 -0.00364 0.00000 -0.00362 0.00231 116 4YY -0.00484 0.00888 0.00000 0.00144 -0.00956 117 4ZZ 0.00028 -0.00015 0.00000 0.00330 0.00971 118 4XY 0.00000 0.00000 -0.00720 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00745 0.00000 0.00000 120 4YZ 0.00694 -0.01335 0.00000 -0.01449 0.00375 66 67 68 69 70 66 3S 0.26307 67 3PX 0.00000 0.18721 68 3PY -0.00254 0.00000 0.01809 69 3PZ -0.01024 0.00000 -0.00607 0.03715 70 4XX -0.01005 0.00000 0.00133 -0.00087 0.00083 71 4YY -0.00428 0.00000 -0.00157 -0.00313 0.00032 72 4ZZ -0.00325 0.00000 0.00151 0.00384 0.00020 73 4XY 0.00000 0.00130 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00447 0.00000 0.00000 0.00000 75 4YZ -0.00057 0.00000 -0.00148 0.00076 -0.00016 76 6 H 1S 0.04376 0.00000 0.00918 -0.01619 0.00015 77 2S 0.06445 0.00000 0.01541 -0.02963 0.00028 78 3PX 0.00000 0.00110 0.00000 0.00000 0.00000 79 3PY 0.00024 0.00000 -0.00013 -0.00009 0.00000 80 3PZ 0.00180 0.00000 0.00023 0.00006 0.00001 81 7 H 1S 0.01042 0.00000 0.00086 0.00316 0.00007 82 2S 0.00649 0.00000 0.00409 0.00186 0.00000 83 3PX 0.00000 -0.00318 0.00000 0.00000 0.00000 84 3PY -0.00009 0.00000 0.00010 0.00025 -0.00001 85 3PZ -0.00027 0.00000 0.00009 -0.00068 0.00000 86 8 H 1S 0.04787 0.00000 -0.00819 0.02758 -0.00028 87 2S 0.06208 0.00000 -0.01030 0.04720 -0.00090 88 3PX 0.00000 -0.00263 0.00000 0.00000 0.00000 89 3PY -0.00005 0.00000 -0.00035 0.00000 -0.00002 90 3PZ -0.00094 0.00000 0.00011 -0.00029 -0.00002 91 9 H 1S -0.03673 0.00000 -0.00165 -0.02283 0.00123 92 2S -0.02871 0.00000 0.00414 -0.05239 0.00292 93 3PX 0.00000 0.00345 0.00000 0.00000 0.00000 94 3PY -0.00161 0.00000 0.00011 -0.00028 -0.00001 95 3PZ -0.00087 0.00000 0.00039 -0.00122 0.00014 96 10 H 1S 0.06872 0.00000 -0.05061 -0.01222 -0.00677 97 2S -0.01107 0.00000 -0.05680 -0.00632 -0.00458 98 3PX 0.00000 0.00691 0.00000 0.00000 0.00000 99 3PY 0.00836 0.00000 -0.00130 -0.00152 -0.00041 100 3PZ 0.00149 0.00000 -0.00161 0.00218 -0.00028 101 11 H 1S -0.02144 0.00000 0.01119 0.00825 -0.00027 102 2S -0.04499 0.00000 0.01063 0.03031 -0.00022 103 3PX 0.00000 0.00256 0.00000 0.00000 0.00000 104 3PY -0.00167 0.00000 -0.00027 0.00056 0.00001 105 3PZ -0.00003 0.00000 0.00062 -0.00039 -0.00003 106 12 B 1S -0.04758 0.00000 -0.02910 0.01459 0.00154 107 2S 0.05082 0.00000 0.02446 -0.03101 -0.00133 108 2PX 0.00000 0.11992 0.00000 0.00000 0.00000 109 2PY -0.14617 0.00000 -0.02387 0.05130 0.00117 110 2PZ 0.06713 0.00000 0.00600 -0.02481 -0.00084 111 3S 0.03392 0.00000 0.02354 -0.03228 0.00009 112 3PX 0.00000 0.09898 0.00000 0.00000 0.00000 113 3PY -0.03893 0.00000 -0.00821 0.02463 -0.00039 114 3PZ 0.00404 0.00000 0.00212 0.00293 0.00024 115 4XX -0.00303 0.00000 -0.00074 0.00104 0.00013 116 4YY 0.00842 0.00000 -0.00047 -0.00297 -0.00028 117 4ZZ -0.00043 0.00000 0.00144 0.00298 -0.00009 118 4XY 0.00000 -0.00539 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00554 0.00000 0.00000 0.00000 120 4YZ -0.01416 0.00000 -0.00178 0.00252 0.00029 71 72 73 74 75 71 4YY 0.00119 72 4ZZ -0.00064 0.00116 73 4XY 0.00000 0.00000 0.00006 74 4XZ 0.00000 0.00000 -0.00006 0.00049 75 4YZ 0.00035 -0.00021 0.00000 0.00000 0.00070 76 6 H 1S -0.00237 0.00038 0.00000 0.00000 -0.00050 77 2S -0.00493 0.00120 0.00000 0.00000 -0.00174 78 3PX 0.00000 0.00000 0.00013 -0.00018 0.00000 79 3PY -0.00009 0.00002 0.00000 0.00000 -0.00004 80 3PZ -0.00016 0.00008 0.00000 0.00000 -0.00003 81 7 H 1S 0.00093 -0.00019 0.00000 0.00000 0.00116 82 2S 0.00323 -0.00147 0.00000 0.00000 0.00303 83 3PX 0.00000 0.00000 0.00005 -0.00007 0.00000 84 3PY 0.00001 0.00001 0.00000 0.00000 0.00004 85 3PZ 0.00003 -0.00006 0.00000 0.00000 -0.00003 86 8 H 1S -0.00150 -0.00045 0.00000 0.00000 -0.00168 87 2S -0.00399 0.00100 0.00000 0.00000 -0.00309 88 3PX 0.00000 0.00000 -0.00005 0.00021 0.00000 89 3PY -0.00006 -0.00003 0.00000 0.00000 -0.00012 90 3PZ -0.00003 0.00004 0.00000 0.00000 -0.00002 91 9 H 1S 0.00023 0.00250 0.00000 0.00000 -0.00733 92 2S 0.00220 -0.00170 0.00000 0.00000 -0.00977 93 3PX 0.00000 0.00000 -0.00004 0.00033 0.00000 94 3PY 0.00000 0.00023 0.00000 0.00000 -0.00009 95 3PZ 0.00026 -0.00027 0.00000 0.00000 0.00019 96 10 H 1S 0.00882 -0.00819 0.00000 0.00000 0.00776 97 2S 0.01217 -0.00812 0.00000 0.00000 0.01056 98 3PX 0.00000 0.00000 0.00005 0.00018 0.00000 99 3PY 0.00018 -0.00036 0.00000 0.00000 0.00014 100 3PZ -0.00008 0.00011 0.00000 0.00000 0.00016 101 11 H 1S -0.00331 0.00568 0.00000 0.00000 -0.00304 102 2S -0.00680 0.00996 0.00000 0.00000 -0.00340 103 3PX 0.00000 0.00000 0.00005 -0.00003 0.00000 104 3PY 0.00007 0.00001 0.00000 0.00000 0.00006 105 3PZ -0.00004 0.00012 0.00000 0.00000 -0.00014 106 12 B 1S -0.00122 0.00088 0.00000 0.00000 0.00252 107 2S 0.00202 -0.00240 0.00000 0.00000 -0.00449 108 2PX 0.00000 0.00000 0.00255 -0.00083 0.00000 109 2PY 0.00577 0.00165 0.00000 0.00000 0.00528 110 2PZ 0.00450 -0.00803 0.00000 0.00000 0.00032 111 3S 0.00264 -0.00351 0.00000 0.00000 -0.00483 112 3PX 0.00000 0.00000 0.00209 -0.00102 0.00000 113 3PY 0.00081 0.00144 0.00000 0.00000 0.00205 114 3PZ -0.00025 -0.00089 0.00000 0.00000 -0.00034 115 4XX -0.00005 0.00010 0.00000 0.00000 0.00013 116 4YY 0.00051 -0.00073 0.00000 0.00000 0.00012 117 4ZZ -0.00057 0.00064 0.00000 0.00000 -0.00029 118 4XY 0.00000 0.00000 0.00007 -0.00033 0.00000 119 4XZ 0.00000 0.00000 0.00012 0.00005 0.00000 120 4YZ 0.00071 -0.00005 0.00000 0.00000 0.00037 76 77 78 79 80 76 6 H 1S 0.22338 77 2S 0.24203 0.29768 78 3PX 0.00000 0.00000 0.00026 79 3PY -0.00791 -0.00621 0.00000 0.00046 80 3PZ 0.00416 0.00456 0.00000 -0.00009 0.00029 81 7 H 1S -0.02545 -0.03866 0.00000 0.00032 -0.00120 82 2S -0.04166 -0.06948 0.00000 -0.00019 -0.00335 83 3PX 0.00000 0.00000 0.00013 0.00000 0.00000 84 3PY 0.00010 -0.00025 0.00000 -0.00002 0.00002 85 3PZ 0.00086 0.00179 0.00000 -0.00001 -0.00012 86 8 H 1S -0.00982 -0.02681 0.00000 0.00009 0.00052 87 2S -0.02787 -0.05458 0.00000 0.00052 0.00134 88 3PX 0.00000 0.00000 -0.00009 0.00000 0.00000 89 3PY 0.00038 0.00092 0.00000 -0.00001 -0.00005 90 3PZ -0.00013 -0.00002 0.00000 0.00000 0.00002 91 9 H 1S 0.00285 0.00926 0.00000 0.00025 -0.00014 92 2S 0.00999 0.02791 0.00000 0.00061 -0.00021 93 3PX 0.00000 0.00000 -0.00011 0.00000 0.00000 94 3PY -0.00020 -0.00038 0.00000 0.00000 0.00000 95 3PZ -0.00004 -0.00013 0.00000 0.00000 0.00001 96 10 H 1S -0.00978 -0.02748 0.00000 -0.00047 -0.00059 97 2S -0.02748 -0.06149 0.00000 -0.00104 -0.00150 98 3PX 0.00000 0.00000 0.00004 0.00000 0.00000 99 3PY 0.00047 0.00104 0.00000 0.00004 0.00004 100 3PZ -0.00059 -0.00150 0.00000 -0.00004 -0.00005 101 11 H 1S -0.01491 -0.00654 0.00000 0.00030 0.00042 102 2S -0.03013 -0.01568 0.00000 0.00135 0.00144 103 3PX 0.00000 0.00000 0.00009 0.00000 0.00000 104 3PY -0.00053 -0.00142 0.00000 -0.00005 -0.00005 105 3PZ -0.00019 -0.00004 0.00000 -0.00003 -0.00002 106 12 B 1S 0.01244 0.02103 0.00000 0.00056 0.00097 107 2S -0.02333 -0.04137 0.00000 -0.00139 -0.00213 108 2PX 0.00000 0.00000 0.00437 0.00000 0.00000 109 2PY -0.04224 -0.11903 0.00000 -0.00457 -0.00478 110 2PZ -0.01242 -0.03921 0.00000 -0.00093 -0.00191 111 3S -0.03980 -0.05752 0.00000 -0.00038 -0.00277 112 3PX 0.00000 0.00000 0.00359 0.00000 0.00000 113 3PY -0.01135 -0.03536 0.00000 -0.00171 -0.00238 114 3PZ -0.02189 -0.02838 0.00000 0.00068 -0.00040 115 4XX 0.00003 0.00092 0.00000 0.00010 0.00005 116 4YY 0.00604 0.00428 0.00000 -0.00036 -0.00003 117 4ZZ -0.00547 -0.00594 0.00000 0.00016 0.00007 118 4XY 0.00000 0.00000 0.00020 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00021 0.00000 0.00000 120 4YZ -0.00366 -0.01027 0.00000 -0.00035 -0.00020 81 82 83 84 85 81 7 H 1S 0.22497 82 2S 0.23874 0.29628 83 3PX 0.00000 0.00000 0.00023 84 3PY -0.00768 -0.00630 0.00000 0.00040 85 3PZ -0.00478 -0.00377 0.00000 0.00017 0.00023 86 8 H 1S -0.02229 -0.02963 0.00000 0.00096 -0.00021 87 2S -0.02971 -0.04233 0.00000 0.00180 -0.00106 88 3PX 0.00000 0.00000 0.00014 0.00000 0.00000 89 3PY -0.00074 -0.00178 0.00000 -0.00008 0.00006 90 3PZ 0.00061 0.00088 0.00000 0.00002 -0.00003 91 9 H 1S -0.00988 -0.02728 0.00000 -0.00040 0.00033 92 2S -0.02728 -0.05202 0.00000 -0.00072 0.00116 93 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 94 3PY 0.00040 0.00072 0.00000 0.00003 -0.00002 95 3PZ 0.00033 0.00116 0.00000 0.00002 0.00000 96 10 H 1S 0.00285 0.00999 0.00000 0.00020 -0.00004 97 2S 0.00926 0.02791 0.00000 0.00038 -0.00013 98 3PX 0.00000 0.00000 -0.00011 0.00000 0.00000 99 3PY -0.00025 -0.00061 0.00000 0.00000 0.00000 100 3PZ -0.00014 -0.00021 0.00000 0.00000 0.00001 101 11 H 1S -0.00826 -0.03347 0.00000 -0.00001 -0.00050 102 2S -0.02686 -0.07366 0.00000 0.00039 -0.00113 103 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 104 3PY 0.00037 0.00096 0.00000 0.00000 0.00000 105 3PZ 0.00002 -0.00043 0.00000 0.00000 0.00000 106 12 B 1S -0.00868 -0.01937 0.00000 0.00014 -0.00049 107 2S 0.01894 0.04357 0.00000 -0.00009 0.00058 108 2PX 0.00000 0.00000 -0.00022 0.00000 0.00000 109 2PY 0.03070 0.08261 0.00000 0.00018 0.00062 110 2PZ 0.01862 0.06598 0.00000 0.00013 0.00081 111 3S 0.03742 0.07087 0.00000 -0.00045 0.00054 112 3PX 0.00000 0.00000 -0.00040 0.00000 0.00000 113 3PY 0.02298 0.04730 0.00000 -0.00032 0.00056 114 3PZ 0.00095 0.00991 0.00000 0.00027 -0.00004 115 4XX 0.00018 -0.00056 0.00000 -0.00002 -0.00002 116 4YY 0.00150 0.00417 0.00000 -0.00001 0.00007 117 4ZZ -0.00203 -0.00436 0.00000 0.00005 -0.00011 118 4XY 0.00000 0.00000 0.00023 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00005 0.00000 0.00000 120 4YZ 0.00015 0.00275 0.00000 0.00008 -0.00004 86 87 88 89 90 86 8 H 1S 0.22364 87 2S 0.23249 0.27306 88 3PX 0.00000 0.00000 0.00028 89 3PY 0.00000 0.00000 0.00000 0.00014 90 3PZ -0.00915 -0.00763 0.00000 0.00000 0.00050 91 9 H 1S -0.02229 -0.02971 0.00000 0.00074 0.00061 92 2S -0.02963 -0.04233 0.00000 0.00178 0.00088 93 3PX 0.00000 0.00000 0.00014 0.00000 0.00000 94 3PY -0.00096 -0.00180 0.00000 -0.00008 -0.00002 95 3PZ -0.00021 -0.00106 0.00000 -0.00006 -0.00003 96 10 H 1S -0.00982 -0.02787 0.00000 -0.00038 -0.00013 97 2S -0.02681 -0.05458 0.00000 -0.00092 -0.00002 98 3PX 0.00000 0.00000 -0.00009 0.00000 0.00000 99 3PY -0.00009 -0.00052 0.00000 -0.00001 0.00000 100 3PZ 0.00052 0.00134 0.00000 0.00005 0.00002 101 11 H 1S 0.00258 0.01027 0.00000 0.00000 0.00012 102 2S 0.00702 0.02957 0.00000 0.00000 0.00048 103 3PX 0.00000 0.00000 -0.00008 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ -0.00016 -0.00023 0.00000 0.00000 0.00000 106 12 B 1S -0.00085 -0.00133 0.00000 0.00000 -0.00002 107 2S 0.00295 -0.00139 0.00000 0.00000 -0.00013 108 2PX 0.00000 0.00000 -0.00346 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00042 0.00000 110 2PZ 0.00416 -0.00061 0.00000 0.00000 -0.00014 111 3S 0.00768 0.00457 0.00000 0.00000 -0.00015 112 3PX 0.00000 0.00000 -0.00320 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00045 0.00000 114 3PZ 0.00234 0.01102 0.00000 0.00000 0.00039 115 4XX 0.00015 0.00020 0.00000 0.00000 -0.00001 116 4YY -0.00005 -0.00149 0.00000 0.00000 -0.00002 117 4ZZ 0.00172 0.00472 0.00000 0.00000 0.00004 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 -0.00006 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 91 92 93 94 95 91 9 H 1S 0.22497 92 2S 0.23874 0.29628 93 3PX 0.00000 0.00000 0.00023 94 3PY 0.00768 0.00630 0.00000 0.00040 95 3PZ -0.00478 -0.00377 0.00000 -0.00017 0.00023 96 10 H 1S -0.02545 -0.04166 0.00000 -0.00010 0.00086 97 2S -0.03866 -0.06948 0.00000 0.00025 0.00179 98 3PX 0.00000 0.00000 0.00013 0.00000 0.00000 99 3PY -0.00032 0.00019 0.00000 -0.00002 0.00001 100 3PZ -0.00120 -0.00335 0.00000 -0.00002 -0.00012 101 11 H 1S -0.00826 -0.03347 0.00000 0.00001 -0.00050 102 2S -0.02686 -0.07366 0.00000 -0.00039 -0.00113 103 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 104 3PY -0.00037 -0.00096 0.00000 0.00000 0.00000 105 3PZ 0.00002 -0.00043 0.00000 0.00000 0.00000 106 12 B 1S -0.00868 -0.01937 0.00000 -0.00014 -0.00049 107 2S 0.01894 0.04357 0.00000 0.00009 0.00058 108 2PX 0.00000 0.00000 -0.00022 0.00000 0.00000 109 2PY -0.03070 -0.08261 0.00000 0.00018 -0.00062 110 2PZ 0.01862 0.06598 0.00000 -0.00013 0.00081 111 3S 0.03742 0.07087 0.00000 0.00045 0.00054 112 3PX 0.00000 0.00000 -0.00040 0.00000 0.00000 113 3PY -0.02298 -0.04730 0.00000 -0.00032 -0.00056 114 3PZ 0.00095 0.00991 0.00000 -0.00027 -0.00004 115 4XX 0.00018 -0.00056 0.00000 0.00002 -0.00002 116 4YY 0.00150 0.00417 0.00000 0.00001 0.00007 117 4ZZ -0.00203 -0.00436 0.00000 -0.00005 -0.00011 118 4XY 0.00000 0.00000 -0.00023 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00005 0.00000 0.00000 120 4YZ -0.00015 -0.00275 0.00000 0.00008 0.00004 96 97 98 99 100 96 10 H 1S 0.22338 97 2S 0.24203 0.29768 98 3PX 0.00000 0.00000 0.00026 99 3PY 0.00791 0.00621 0.00000 0.00046 100 3PZ 0.00416 0.00456 0.00000 0.00009 0.00029 101 11 H 1S -0.01491 -0.00654 0.00000 -0.00030 0.00042 102 2S -0.03013 -0.01568 0.00000 -0.00135 0.00144 103 3PX 0.00000 0.00000 0.00009 0.00000 0.00000 104 3PY 0.00053 0.00142 0.00000 -0.00005 0.00005 105 3PZ -0.00019 -0.00004 0.00000 0.00003 -0.00002 106 12 B 1S 0.01244 0.02103 0.00000 -0.00056 0.00097 107 2S -0.02333 -0.04137 0.00000 0.00139 -0.00213 108 2PX 0.00000 0.00000 0.00437 0.00000 0.00000 109 2PY 0.04224 0.11903 0.00000 -0.00457 0.00478 110 2PZ -0.01242 -0.03921 0.00000 0.00093 -0.00191 111 3S -0.03980 -0.05752 0.00000 0.00038 -0.00277 112 3PX 0.00000 0.00000 0.00359 0.00000 0.00000 113 3PY 0.01135 0.03536 0.00000 -0.00171 0.00238 114 3PZ -0.02189 -0.02838 0.00000 -0.00068 -0.00040 115 4XX 0.00003 0.00092 0.00000 -0.00010 0.00005 116 4YY 0.00604 0.00428 0.00000 0.00036 -0.00003 117 4ZZ -0.00547 -0.00594 0.00000 -0.00016 0.00007 118 4XY 0.00000 0.00000 -0.00020 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00021 0.00000 0.00000 120 4YZ 0.00366 0.01027 0.00000 -0.00035 0.00020 101 102 103 104 105 101 11 H 1S 0.20566 102 2S 0.27525 0.38917 103 3PX 0.00000 0.00000 0.00006 104 3PY 0.00000 0.00000 0.00000 0.00004 105 3PZ 0.00790 0.00981 0.00000 0.00000 0.00033 106 12 B 1S -0.06208 -0.04195 0.00000 0.00000 -0.00361 107 2S 0.08278 0.06538 0.00000 0.00000 0.00503 108 2PX 0.00000 0.00000 0.00287 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00338 0.00000 110 2PZ -0.20450 -0.30148 0.00000 0.00000 -0.00668 111 3S 0.03044 -0.00465 0.00000 0.00000 0.00293 112 3PX 0.00000 0.00000 0.00240 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00130 0.00000 114 3PZ -0.05124 -0.06651 0.00000 0.00000 -0.00199 115 4XX -0.00330 -0.00291 0.00000 0.00000 -0.00020 116 4YY -0.00918 -0.01574 0.00000 0.00000 -0.00022 117 4ZZ 0.01196 0.01758 0.00000 0.00000 0.00041 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00012 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00024 0.00000 106 107 108 109 110 106 12 B 1S 2.04676 107 2S -0.00489 0.18419 108 2PX 0.00000 0.00000 0.13301 109 2PY 0.00000 0.00000 0.00000 0.30300 110 2PZ -0.00467 0.02138 0.00000 0.00000 0.28269 111 3S -0.11238 0.15268 0.00000 0.00000 0.07088 112 3PX 0.00000 0.00000 0.11069 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.11847 0.00000 114 3PZ 0.01962 -0.00730 0.00000 0.00000 0.06529 115 4XX -0.01570 -0.00795 0.00000 0.00000 -0.00073 116 4YY -0.02018 0.00291 0.00000 0.00000 0.01374 117 4ZZ -0.02107 0.00368 0.00000 0.00000 -0.01048 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00589 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.02077 0.00000 111 112 113 114 115 111 3S 0.15331 112 3PX 0.00000 0.09266 113 3PY 0.00000 0.00000 0.05326 114 3PZ 0.00850 0.00000 0.00000 0.02165 115 4XX -0.00518 0.00000 0.00000 0.00030 0.00050 116 4YY 0.00508 0.00000 0.00000 0.00145 -0.00001 117 4ZZ 0.00173 0.00000 0.00000 -0.00146 -0.00003 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00475 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00661 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00137 117 4ZZ -0.00065 0.00132 118 4XY 0.00000 0.00000 0.00037 119 4XZ 0.00000 0.00000 0.00000 0.00030 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00176 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05493 2 2S -0.01371 0.32006 3 2PX 0.00000 0.00000 0.32514 4 2PY 0.00000 0.00000 0.00000 0.41494 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.40573 6 3S -0.03356 0.22325 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.13975 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.04308 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06336 10 4XX -0.00092 -0.00985 0.00000 0.00000 0.00000 11 4YY -0.00123 -0.00348 0.00000 0.00000 0.00000 12 4ZZ -0.00123 -0.00342 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00049 0.00000 0.00000 -0.00284 17 2S -0.00049 0.00965 0.00000 -0.00003 0.04408 18 2PX 0.00000 0.00000 0.02078 0.00000 0.00000 19 2PY 0.00000 0.00008 0.00000 0.00154 0.00027 20 2PZ -0.00264 0.03882 0.00000 0.00015 0.09728 21 3S -0.00002 0.00922 0.00000 0.00069 0.03668 22 3PX 0.00000 0.00000 0.03549 0.00000 0.00000 23 3PY 0.00003 -0.00048 0.00000 0.02248 0.00145 24 3PZ -0.00065 0.01297 0.00000 -0.00024 0.01962 25 4XX 0.00000 -0.00034 0.00000 -0.00001 -0.00074 26 4YY 0.00000 -0.00057 0.00000 0.00000 -0.00167 27 4ZZ -0.00028 0.00350 0.00000 0.00007 0.00094 28 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00221 0.00000 0.00000 30 4YZ 0.00000 -0.00001 0.00000 0.00253 0.00010 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00008 0.00000 -0.00008 -0.00024 33 2PX 0.00000 0.00000 -0.00010 0.00000 0.00000 34 2PY 0.00000 -0.00011 0.00000 -0.00008 -0.00021 35 2PZ 0.00000 -0.00020 0.00000 -0.00012 -0.00039 36 3S 0.00003 -0.00138 0.00000 -0.00395 0.00136 37 3PX 0.00000 0.00000 -0.00281 0.00000 0.00000 38 3PY 0.00015 -0.00249 0.00000 -0.00115 -0.00106 39 3PZ -0.00007 -0.00039 0.00000 -0.00305 0.00498 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 -0.00002 42 4ZZ 0.00000 0.00003 0.00000 0.00001 0.00010 43 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 45 4YZ 0.00000 0.00001 0.00000 0.00000 0.00007 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00001 0.00000 -0.00002 0.00000 48 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 49 2PY 0.00000 -0.00001 0.00000 -0.00002 -0.00003 50 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00001 51 3S 0.00004 -0.00072 0.00000 -0.00040 -0.00090 52 3PX 0.00000 0.00000 -0.00116 0.00000 0.00000 53 3PY 0.00008 -0.00114 0.00000 -0.00013 -0.00117 54 3PZ 0.00001 0.00000 0.00000 0.00046 -0.00010 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00004 0.00000 -0.00016 0.00000 63 2PX 0.00000 0.00000 0.00005 0.00000 0.00000 64 2PY 0.00000 -0.00016 0.00000 -0.00038 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00002 -0.00069 0.00000 -0.00390 0.00000 67 3PX 0.00000 0.00000 0.00099 0.00000 0.00000 68 3PY -0.00009 -0.00005 0.00000 -0.00113 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00002 0.00000 0.00009 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S -0.00180 0.02853 0.00000 0.07959 0.01498 77 2S -0.00121 0.01237 0.00000 0.07559 0.01084 78 3PX 0.00000 0.00000 0.00135 0.00000 0.00000 79 3PY -0.00024 0.00261 0.00000 0.00105 0.00116 80 3PZ -0.00003 0.00034 0.00000 0.00148 0.00044 81 7 H 1S 0.00000 -0.00015 0.00000 -0.00016 -0.00065 82 2S 0.00014 -0.00191 0.00000 -0.00391 -0.01314 83 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00001 0.00000 0.00000 0.00007 86 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00015 0.00000 0.00003 0.00055 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00001 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00009 0.00000 0.00028 0.00002 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S 0.00000 -0.00005 0.00000 -0.00006 -0.00013 102 2S 0.00019 -0.00305 0.00000 -0.00198 -0.00589 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 -0.00048 0.00000 -0.00173 -0.00076 107 2S -0.00071 0.01082 0.00000 0.02289 0.01001 108 2PX 0.00000 0.00000 0.01650 0.00000 0.00000 109 2PY -0.00258 0.03219 0.00000 0.03722 0.02731 110 2PZ -0.00094 0.01180 0.00000 0.02338 0.00091 111 3S -0.00015 0.01087 0.00000 0.02167 0.00903 112 3PX 0.00000 0.00000 0.02421 0.00000 0.00000 113 3PY -0.00102 0.01374 0.00000 0.00288 0.01256 114 3PZ 0.00061 0.00164 0.00000 0.00573 0.00110 115 4XX 0.00000 -0.00024 0.00000 -0.00030 -0.00012 116 4YY -0.00017 0.00222 0.00000 0.00030 0.00228 117 4ZZ 0.00000 -0.00002 0.00000 0.00067 -0.00023 118 4XY 0.00000 0.00000 0.00103 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00068 0.00000 0.00000 120 4YZ -0.00026 0.00271 0.00000 0.00334 0.00023 6 7 8 9 10 6 3S 0.26307 7 3PX 0.00000 0.18721 8 3PY 0.00000 0.00000 0.01809 9 3PZ 0.00000 0.00000 0.00000 0.03715 10 4XX -0.00633 0.00000 0.00000 0.00000 0.00083 11 4YY -0.00270 0.00000 0.00000 0.00000 0.00011 12 4ZZ -0.00204 0.00000 0.00000 0.00000 0.00007 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00054 0.00000 -0.00002 -0.00164 0.00000 17 2S 0.00951 0.00000 0.00023 0.02189 -0.00043 18 2PX 0.00000 0.03185 0.00000 0.00000 0.00000 19 2PY -0.00011 0.00000 0.00593 0.00001 0.00000 20 2PZ 0.03307 0.00000 -0.00013 0.01556 -0.00099 21 3S 0.00671 0.00000 0.00060 0.01418 -0.00071 22 3PX 0.00000 0.05908 0.00000 0.00000 0.00000 23 3PY -0.00081 0.00000 0.01142 0.00082 -0.00002 24 3PZ 0.00693 0.00000 -0.00013 0.00238 -0.00079 25 4XX -0.00067 0.00000 -0.00001 -0.00047 0.00002 26 4YY -0.00177 0.00000 0.00000 -0.00189 0.00001 27 4ZZ 0.00390 0.00000 -0.00002 0.00047 -0.00005 28 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00173 0.00000 0.00000 0.00000 30 4YZ -0.00001 0.00000 0.00030 0.00002 0.00000 31 3 C 1S -0.00001 0.00000 -0.00007 0.00003 0.00000 32 2S -0.00068 0.00000 0.00047 -0.00151 0.00000 33 2PX 0.00000 -0.00255 0.00000 0.00000 0.00000 34 2PY -0.00019 0.00000 0.00025 0.00123 0.00000 35 2PZ -0.00381 0.00000 0.00137 -0.00371 0.00000 36 3S -0.00304 0.00000 -0.00152 0.00308 -0.00003 37 3PX 0.00000 -0.01363 0.00000 0.00000 0.00000 38 3PY -0.00549 0.00000 0.00002 0.00238 0.00000 39 3PZ -0.00344 0.00000 -0.00052 0.00325 -0.00007 40 4XX 0.00000 0.00000 -0.00001 -0.00001 0.00000 41 4YY -0.00014 0.00000 0.00002 -0.00021 0.00000 42 4ZZ 0.00033 0.00000 -0.00005 0.00053 0.00000 43 4XY 0.00000 0.00014 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00006 0.00000 0.00000 0.00000 45 4YZ 0.00008 0.00000 0.00002 0.00013 0.00000 46 4 C 1S 0.00002 0.00000 0.00001 0.00000 0.00000 47 2S -0.00050 0.00000 -0.00037 0.00002 0.00000 48 2PX 0.00000 -0.00121 0.00000 0.00000 0.00000 49 2PY -0.00114 0.00000 -0.00009 -0.00113 0.00000 50 2PZ -0.00010 0.00000 -0.00015 0.00035 0.00000 51 3S -0.00494 0.00000 -0.00091 -0.00159 0.00002 52 3PX 0.00000 -0.00690 0.00000 0.00000 0.00000 53 3PY -0.00586 0.00000 -0.00012 -0.00287 0.00002 54 3PZ 0.00037 0.00000 0.00092 0.00009 0.00000 55 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00007 -0.00008 0.00000 57 4ZZ 0.00002 0.00000 -0.00002 0.00003 0.00000 58 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00003 0.00000 0.00000 0.00000 60 4YZ -0.00002 0.00000 0.00000 0.00001 0.00000 61 5 C 1S -0.00002 0.00000 -0.00009 0.00000 0.00000 62 2S -0.00069 0.00000 -0.00005 0.00000 0.00000 63 2PX 0.00000 0.00099 0.00000 0.00000 0.00000 64 2PY -0.00390 0.00000 -0.00113 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00064 0.00000 66 3S -0.00253 0.00000 -0.00339 0.00000 -0.00002 67 3PX 0.00000 0.00441 0.00000 0.00000 0.00000 68 3PY -0.00339 0.00000 -0.00055 0.00000 -0.00002 69 3PZ 0.00000 0.00000 0.00000 0.00175 0.00000 70 4XX -0.00002 0.00000 -0.00002 0.00000 0.00000 71 4YY 0.00033 0.00000 0.00024 0.00000 0.00000 72 4ZZ -0.00008 0.00000 -0.00006 0.00000 0.00000 73 4XY 0.00000 0.00010 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 76 6 H 1S 0.02572 0.00000 0.02386 0.00252 -0.00078 77 2S -0.00777 0.00000 0.03038 0.00148 -0.00160 78 3PX 0.00000 0.00140 0.00000 0.00000 0.00000 79 3PY 0.00132 0.00000 0.00001 0.00014 -0.00004 80 3PZ 0.00010 0.00000 0.00015 0.00035 -0.00001 81 7 H 1S -0.00251 0.00000 0.00012 -0.00387 0.00000 82 2S -0.00717 0.00000 -0.00068 -0.01976 0.00019 83 3PX 0.00000 0.00011 0.00000 0.00000 0.00000 84 3PY -0.00003 0.00000 0.00000 -0.00002 0.00000 85 3PZ 0.00004 0.00000 0.00002 0.00012 0.00000 86 8 H 1S 0.00011 0.00000 -0.00003 0.00024 0.00000 87 2S 0.00193 0.00000 -0.00031 0.00354 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00006 0.00000 0.00011 0.00003 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00006 0.00000 0.00005 0.00001 0.00000 97 2S 0.00146 0.00000 0.00094 0.00022 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S -0.00088 0.00000 0.00073 -0.00086 0.00000 102 2S -0.00826 0.00000 0.00189 -0.00857 -0.00001 103 3PX 0.00000 0.00005 0.00000 0.00000 0.00000 104 3PY 0.00003 0.00000 0.00000 0.00003 0.00000 105 3PZ 0.00000 0.00000 0.00003 0.00002 0.00000 106 12 B 1S -0.00310 0.00000 -0.00357 -0.00114 0.00000 107 2S 0.01877 0.00000 0.01190 0.00959 -0.00014 108 2PX 0.00000 0.03333 0.00000 0.00000 0.00000 109 2PY 0.04029 0.00000 0.00257 0.01257 -0.00017 110 2PZ 0.01176 0.00000 0.00147 -0.00303 -0.00008 111 3S 0.01847 0.00000 0.01091 0.00951 0.00002 112 3PX 0.00000 0.05336 0.00000 0.00000 0.00000 113 3PY 0.02081 0.00000 -0.00069 0.00712 0.00013 114 3PZ 0.00137 0.00000 0.00061 0.00104 0.00005 115 4XX -0.00070 0.00000 -0.00026 -0.00024 0.00001 116 4YY 0.00279 0.00000 -0.00015 0.00097 -0.00003 117 4ZZ -0.00012 0.00000 0.00061 -0.00042 -0.00001 118 4XY 0.00000 0.00094 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00061 0.00000 0.00000 0.00000 120 4YZ 0.00156 0.00000 0.00011 -0.00017 -0.00003 11 12 13 14 15 11 4YY 0.00119 12 4ZZ -0.00021 0.00116 13 4XY 0.00000 0.00000 0.00006 14 4XZ 0.00000 0.00000 0.00000 0.00049 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00070 16 2 C 1S 0.00000 -0.00027 0.00000 0.00000 0.00000 17 2S -0.00065 0.00382 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 -0.00001 0.00199 0.00000 19 2PY 0.00000 0.00001 0.00000 0.00000 0.00184 20 2PZ -0.00174 0.00263 0.00000 0.00000 -0.00002 21 3S -0.00195 0.00366 0.00000 0.00000 -0.00001 22 3PX 0.00000 0.00000 -0.00001 0.00142 0.00000 23 3PY -0.00002 0.00008 0.00000 0.00000 0.00018 24 3PZ -0.00160 0.00089 0.00000 0.00000 0.00000 25 4XX 0.00001 -0.00006 0.00000 0.00000 0.00000 26 4YY 0.00004 -0.00005 0.00000 0.00000 0.00000 27 4ZZ -0.00003 -0.00010 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00026 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00002 33 2PX 0.00000 0.00000 0.00000 0.00002 0.00000 34 2PY 0.00001 0.00002 0.00000 0.00000 0.00004 35 2PZ 0.00001 0.00002 0.00000 0.00000 0.00005 36 3S -0.00003 0.00017 0.00000 0.00000 0.00019 37 3PX 0.00000 0.00000 -0.00003 0.00018 0.00000 38 3PY 0.00018 -0.00003 0.00000 0.00000 0.00007 39 3PZ -0.00024 0.00036 0.00000 0.00000 0.00010 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00008 -0.00002 0.00000 0.00000 -0.00001 52 3PX 0.00000 0.00000 0.00002 -0.00002 0.00000 53 3PY 0.00026 -0.00014 0.00000 0.00000 0.00001 54 3PZ -0.00002 0.00002 0.00000 0.00000 0.00002 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00002 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 64 2PY 0.00009 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00033 -0.00008 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00010 0.00000 0.00000 68 3PY 0.00024 -0.00006 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00350 -0.00139 0.00000 0.00000 0.00165 77 2S 0.00507 -0.00294 0.00000 0.00000 0.00054 78 3PX 0.00000 0.00000 -0.00001 -0.00002 0.00000 79 3PY 0.00006 -0.00007 0.00000 0.00000 0.00004 80 3PZ -0.00002 0.00000 0.00000 0.00000 -0.00002 81 7 H 1S 0.00000 0.00003 0.00000 0.00000 0.00006 82 2S 0.00016 -0.00020 0.00000 0.00000 0.00037 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00001 0.00001 0.00000 0.00000 -0.00001 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S -0.00002 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S 0.00000 0.00002 0.00000 0.00000 0.00001 102 2S -0.00035 0.00070 0.00000 0.00000 0.00012 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S -0.00003 0.00001 0.00000 0.00000 -0.00006 107 2S 0.00046 -0.00037 0.00000 0.00000 0.00062 108 2PX 0.00000 0.00000 0.00031 0.00007 0.00000 109 2PY -0.00134 -0.00039 0.00000 0.00000 0.00093 110 2PZ 0.00107 -0.00048 0.00000 0.00000 -0.00001 111 3S 0.00073 -0.00088 0.00000 0.00000 0.00025 112 3PX 0.00000 0.00000 0.00020 0.00006 0.00000 113 3PY -0.00025 -0.00053 0.00000 0.00000 0.00003 114 3PZ -0.00006 -0.00015 0.00000 0.00000 -0.00002 115 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 116 4YY 0.00011 -0.00020 0.00000 0.00000 -0.00003 117 4ZZ -0.00014 0.00003 0.00000 0.00000 0.00001 118 4XY 0.00000 0.00000 -0.00001 -0.00005 0.00000 119 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 120 4YZ -0.00020 0.00000 0.00000 0.00000 0.00004 16 17 18 19 20 16 2 C 1S 2.05303 17 2S -0.01431 0.33179 18 2PX 0.00000 0.00000 0.33025 19 2PY 0.00000 0.00000 0.00000 0.39629 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.42005 21 3S -0.02926 0.20601 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.13625 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05861 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.07384 25 4XX -0.00088 -0.01146 0.00000 0.00000 0.00000 26 4YY -0.00124 -0.00401 0.00000 0.00000 0.00000 27 4ZZ -0.00128 -0.00324 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00051 0.00000 -0.00204 -0.00063 32 2S -0.00049 0.01030 0.00000 0.03091 0.01027 33 2PX 0.00000 0.00000 0.01915 0.00000 0.00000 34 2PY -0.00198 0.03109 0.00000 0.04863 0.02467 35 2PZ -0.00066 0.00979 0.00000 0.02427 0.00023 36 3S -0.00074 0.01607 0.00000 0.03067 0.00111 37 3PX 0.00000 0.00000 0.03090 0.00000 0.00000 38 3PY -0.00136 0.01610 0.00000 0.00564 0.01141 39 3PZ -0.00055 0.00799 0.00000 0.00483 0.00494 40 4XX 0.00000 -0.00035 0.00000 -0.00061 -0.00014 41 4YY -0.00013 0.00169 0.00000 -0.00084 0.00180 42 4ZZ 0.00001 -0.00033 0.00000 -0.00065 -0.00035 43 4XY 0.00000 0.00000 0.00155 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00037 0.00000 0.00000 45 4YZ -0.00014 0.00167 0.00000 0.00229 -0.00005 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00007 0.00000 -0.00034 0.00000 48 2PX 0.00000 0.00000 -0.00007 0.00000 0.00000 49 2PY 0.00000 -0.00034 0.00000 -0.00086 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 51 3S 0.00007 -0.00152 0.00000 -0.00299 0.00000 52 3PX 0.00000 0.00000 -0.00173 0.00000 0.00000 53 3PY 0.00013 -0.00285 0.00000 -0.00217 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00046 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00004 0.00000 0.00020 0.00000 57 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 58 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00001 0.00000 -0.00001 0.00000 63 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 64 2PY 0.00000 -0.00002 0.00000 -0.00002 -0.00003 65 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00001 66 3S 0.00002 -0.00050 0.00000 -0.00114 -0.00010 67 3PX 0.00000 0.00000 -0.00121 0.00000 0.00000 68 3PY 0.00001 -0.00037 0.00000 -0.00009 -0.00015 69 3PZ 0.00000 0.00002 0.00000 -0.00113 0.00035 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00000 -0.00021 0.00000 -0.00017 -0.00061 77 2S 0.00025 -0.00348 0.00000 -0.00323 -0.00894 78 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00002 0.00000 0.00001 0.00009 81 7 H 1S -0.00183 0.02914 0.00000 0.06755 0.02767 82 2S -0.00134 0.01230 0.00000 0.05767 0.02485 83 3PX 0.00000 0.00000 0.00129 0.00000 0.00000 84 3PY -0.00018 0.00211 0.00000 0.00073 0.00160 85 3PZ -0.00008 0.00087 0.00000 0.00154 0.00000 86 8 H 1S 0.00000 -0.00018 0.00000 -0.00024 -0.00049 87 2S 0.00023 -0.00341 0.00000 -0.00407 -0.00948 88 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 89 3PY 0.00000 0.00001 0.00000 0.00002 0.00003 90 3PZ 0.00000 0.00000 0.00000 0.00001 0.00002 91 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00014 0.00000 0.00057 0.00005 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00001 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00009 0.00000 0.00000 0.00027 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00018 0.00000 -0.00007 -0.00044 108 2PX 0.00000 0.00000 0.00003 0.00000 0.00000 109 2PY 0.00000 -0.00027 0.00000 -0.00007 -0.00046 110 2PZ 0.00000 -0.00049 0.00000 -0.00006 -0.00072 111 3S 0.00012 -0.00222 0.00000 -0.00114 -0.00329 112 3PX 0.00000 0.00000 -0.00009 0.00000 0.00000 113 3PY 0.00016 -0.00209 0.00000 -0.00005 -0.00389 114 3PZ 0.00011 -0.00097 0.00000 -0.00063 0.00152 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 -0.00001 0.00000 0.00000 -0.00003 117 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00017 118 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 120 4YZ 0.00000 0.00001 0.00000 0.00000 0.00010 21 22 23 24 25 21 3S 0.23512 22 3PX 0.00000 0.17467 23 3PY 0.00000 0.00000 0.06723 24 3PZ 0.00000 0.00000 0.00000 0.05117 25 4XX -0.00719 0.00000 0.00000 0.00000 0.00094 26 4YY -0.00215 0.00000 0.00000 0.00000 0.00010 27 4ZZ -0.00229 0.00000 0.00000 0.00000 0.00010 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00001 0.00000 -0.00080 -0.00058 0.00000 32 2S 0.00926 0.00000 0.01562 0.00486 -0.00035 33 2PX 0.00000 0.02889 0.00000 0.00000 0.00000 34 2PY 0.02127 0.00000 0.00440 0.01571 -0.00055 35 2PZ 0.01245 0.00000 0.00761 0.00037 -0.00023 36 3S 0.00020 0.00000 -0.00411 -0.00167 -0.00060 37 3PX 0.00000 0.04966 0.00000 0.00000 0.00000 38 3PY 0.00543 0.00000 -0.00004 0.00775 -0.00042 39 3PZ 0.00592 0.00000 -0.00397 0.00638 -0.00016 40 4XX -0.00059 0.00000 -0.00037 -0.00011 0.00002 41 4YY 0.00237 0.00000 0.00006 0.00058 -0.00003 42 4ZZ -0.00127 0.00000 -0.00123 -0.00044 0.00001 43 4XY 0.00000 0.00121 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00023 0.00000 0.00000 0.00000 45 4YZ 0.00069 0.00000 0.00007 -0.00009 -0.00003 46 4 C 1S 0.00007 0.00000 0.00013 0.00000 0.00000 47 2S -0.00152 0.00000 -0.00285 0.00000 0.00000 48 2PX 0.00000 -0.00173 0.00000 0.00000 0.00000 49 2PY -0.00299 0.00000 -0.00217 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00046 0.00000 51 3S -0.00542 0.00000 -0.00238 0.00000 0.00002 52 3PX 0.00000 -0.00864 0.00000 0.00000 0.00000 53 3PY -0.00238 0.00000 0.00375 0.00000 -0.00002 54 3PZ 0.00000 0.00000 0.00000 -0.00255 0.00000 55 4XX 0.00002 0.00000 -0.00002 0.00000 0.00000 56 4YY 0.00050 0.00000 0.00080 0.00000 0.00000 57 4ZZ -0.00014 0.00000 -0.00019 0.00000 0.00000 58 4XY 0.00000 0.00019 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00008 0.00000 61 5 C 1S 0.00004 0.00000 0.00008 0.00001 0.00000 62 2S -0.00072 0.00000 -0.00114 0.00000 0.00000 63 2PX 0.00000 -0.00116 0.00000 0.00000 0.00000 64 2PY -0.00040 0.00000 -0.00013 0.00046 0.00000 65 2PZ -0.00090 0.00000 -0.00117 -0.00010 0.00000 66 3S -0.00494 0.00000 -0.00586 0.00037 0.00001 67 3PX 0.00000 -0.00690 0.00000 0.00000 0.00000 68 3PY -0.00091 0.00000 -0.00012 0.00092 0.00000 69 3PZ -0.00159 0.00000 -0.00287 0.00009 0.00000 70 4XX 0.00002 0.00000 0.00002 0.00000 0.00000 71 4YY 0.00008 0.00000 0.00026 -0.00002 0.00000 72 4ZZ -0.00002 0.00000 -0.00014 0.00002 0.00000 73 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 75 4YZ -0.00001 0.00000 0.00001 0.00002 0.00000 76 6 H 1S -0.00540 0.00000 0.00213 -0.00250 0.00000 77 2S -0.02124 0.00000 0.00656 -0.00834 0.00011 78 3PX 0.00000 0.00015 0.00000 0.00000 0.00000 79 3PY -0.00007 0.00000 0.00000 -0.00005 0.00000 80 3PZ 0.00005 0.00000 0.00022 0.00021 0.00000 81 7 H 1S 0.02878 0.00000 0.01734 0.00897 -0.00071 82 2S 0.01449 0.00000 0.00874 0.01171 -0.00111 83 3PX 0.00000 0.00128 0.00000 0.00000 0.00000 84 3PY 0.00091 0.00000 -0.00002 0.00026 -0.00004 85 3PZ 0.00038 0.00000 0.00031 0.00016 -0.00002 86 8 H 1S -0.00414 0.00000 -0.00206 0.00004 0.00000 87 2S -0.01774 0.00000 -0.00915 -0.00536 0.00011 88 3PX 0.00000 0.00011 0.00000 0.00000 0.00000 89 3PY 0.00004 0.00000 0.00002 0.00014 0.00000 90 3PZ -0.00006 0.00000 0.00002 0.00006 0.00000 91 9 H 1S 0.00012 0.00000 0.00021 0.00004 0.00000 92 2S 0.00227 0.00000 0.00340 0.00052 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 97 2S 0.00026 0.00000 0.00054 -0.00001 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S 0.00001 0.00000 -0.00006 0.00006 0.00000 102 2S 0.00041 0.00000 -0.00117 0.00154 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00008 0.00000 -0.00007 0.00021 0.00000 107 2S 0.00046 0.00000 0.00298 -0.00168 0.00000 108 2PX 0.00000 0.00021 0.00000 0.00000 0.00000 109 2PY -0.00075 0.00000 0.00073 -0.00361 0.00000 110 2PZ -0.00068 0.00000 0.00722 -0.00240 -0.00001 111 3S 0.00048 0.00000 0.00584 -0.00519 0.00001 112 3PX 0.00000 -0.00041 0.00000 0.00000 0.00000 113 3PY -0.00425 0.00000 -0.00093 -0.00587 0.00003 114 3PZ -0.00015 0.00000 0.00262 0.00073 0.00000 115 4XX -0.00001 0.00000 -0.00006 -0.00001 0.00000 116 4YY -0.00012 0.00000 0.00013 -0.00025 0.00000 117 4ZZ 0.00018 0.00000 -0.00034 0.00044 0.00000 118 4XY 0.00000 0.00016 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00008 0.00000 0.00000 0.00000 120 4YZ 0.00013 0.00000 0.00007 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00114 27 4ZZ -0.00014 0.00100 28 4XY 0.00000 0.00000 0.00036 29 4XZ 0.00000 0.00000 0.00000 0.00079 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00167 31 3 C 1S -0.00012 0.00001 0.00000 0.00000 -0.00015 32 2S 0.00174 -0.00041 0.00000 0.00000 0.00169 33 2PX 0.00000 0.00000 0.00153 0.00083 0.00000 34 2PY -0.00117 -0.00062 0.00000 0.00000 0.00257 35 2PZ 0.00199 -0.00030 0.00000 0.00000 0.00000 36 3S 0.00132 -0.00085 0.00000 0.00000 0.00104 37 3PX 0.00000 0.00000 0.00118 0.00076 0.00000 38 3PY -0.00018 -0.00079 0.00000 0.00000 0.00020 39 3PZ -0.00016 -0.00027 0.00000 0.00000 -0.00012 40 4XX -0.00002 0.00000 0.00000 0.00000 -0.00004 41 4YY 0.00009 -0.00013 0.00000 0.00000 -0.00012 42 4ZZ -0.00019 0.00003 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.00002 -0.00005 0.00000 44 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 45 4YZ -0.00014 0.00000 0.00000 0.00000 0.00004 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00004 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 49 2PY 0.00020 -0.00001 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00050 -0.00014 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00019 0.00000 0.00000 53 3PY 0.00080 -0.00019 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00008 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00002 0.00000 0.00000 -0.00002 67 3PX 0.00000 0.00000 -0.00002 0.00003 0.00000 68 3PY 0.00007 -0.00002 0.00000 0.00000 0.00000 69 3PZ -0.00008 0.00003 0.00000 0.00000 0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00001 0.00002 0.00000 0.00000 0.00011 77 2S 0.00033 -0.00024 0.00000 0.00000 0.00065 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S 0.00163 -0.00086 0.00000 0.00000 0.00337 82 2S 0.00323 -0.00124 0.00000 0.00000 0.00115 83 3PX 0.00000 0.00000 -0.00003 -0.00001 0.00000 84 3PY 0.00003 -0.00007 0.00000 0.00000 0.00005 85 3PZ -0.00005 0.00000 0.00000 0.00000 0.00001 86 8 H 1S -0.00002 0.00007 0.00000 0.00000 0.00005 87 2S -0.00070 0.00105 0.00000 0.00000 0.00014 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00002 0.00000 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00001 0.00000 0.00000 -0.00001 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00003 0.00000 0.00000 0.00005 108 2PX 0.00000 0.00000 -0.00001 0.00005 0.00000 109 2PY 0.00001 0.00007 0.00000 0.00000 0.00007 110 2PZ 0.00001 0.00011 0.00000 0.00000 0.00014 111 3S 0.00005 0.00015 0.00000 0.00000 0.00019 112 3PX 0.00000 0.00000 -0.00006 0.00025 0.00000 113 3PY 0.00010 0.00007 0.00000 0.00000 0.00002 114 3PZ -0.00013 0.00017 0.00000 0.00000 0.00011 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00001 0.00000 0.00000 0.00001 31 32 33 34 35 31 3 C 1S 2.05225 32 2S -0.01342 0.32120 33 2PX 0.00000 0.00000 0.36694 34 2PY 0.00000 0.00000 0.00000 0.41079 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.38711 36 3S -0.03056 0.20685 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.16311 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07511 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.04397 40 4XX -0.00088 -0.01127 0.00000 0.00000 0.00000 41 4YY -0.00130 -0.00289 0.00000 0.00000 0.00000 42 4ZZ -0.00128 -0.00337 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00049 0.00000 -0.00198 -0.00066 47 2S -0.00051 0.01030 0.00000 0.03109 0.00979 48 2PX 0.00000 0.00000 0.01915 0.00000 0.00000 49 2PY -0.00204 0.03091 0.00000 0.04863 0.02427 50 2PZ -0.00063 0.01027 0.00000 0.02467 0.00023 51 3S 0.00001 0.00926 0.00000 0.02127 0.01245 52 3PX 0.00000 0.00000 0.02889 0.00000 0.00000 53 3PY -0.00080 0.01562 0.00000 0.00440 0.00761 54 3PZ -0.00058 0.00486 0.00000 0.01571 0.00037 55 4XX 0.00000 -0.00035 0.00000 -0.00055 -0.00023 56 4YY -0.00012 0.00174 0.00000 -0.00117 0.00199 57 4ZZ 0.00001 -0.00041 0.00000 -0.00062 -0.00030 58 4XY 0.00000 0.00000 0.00153 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00083 0.00000 0.00000 60 4YZ -0.00015 0.00169 0.00000 0.00257 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00008 0.00000 -0.00011 -0.00020 63 2PX 0.00000 0.00000 -0.00010 0.00000 0.00000 64 2PY 0.00000 -0.00008 0.00000 -0.00008 -0.00012 65 2PZ 0.00000 -0.00024 0.00000 -0.00021 -0.00039 66 3S -0.00001 -0.00068 0.00000 -0.00019 -0.00381 67 3PX 0.00000 0.00000 -0.00255 0.00000 0.00000 68 3PY -0.00007 0.00047 0.00000 0.00025 0.00137 69 3PZ 0.00003 -0.00151 0.00000 0.00123 -0.00371 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 72 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00002 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 75 4YZ 0.00000 0.00002 0.00000 0.00004 0.00005 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00018 0.00000 0.00035 0.00028 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S 0.00000 -0.00021 0.00000 -0.00078 0.00000 82 2S 0.00030 -0.00428 0.00000 -0.01363 -0.00004 83 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 84 3PY 0.00000 0.00001 0.00000 0.00008 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S -0.00195 0.03038 0.00000 0.00000 0.09492 87 2S -0.00193 0.01803 0.00000 0.00000 0.08048 88 3PX 0.00000 0.00000 0.00153 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00111 0.00000 90 3PZ -0.00026 0.00292 0.00000 0.00000 0.00282 91 9 H 1S 0.00000 -0.00021 0.00000 -0.00078 0.00000 92 2S 0.00030 -0.00428 0.00000 -0.01363 -0.00004 93 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 94 3PY 0.00000 0.00001 0.00000 0.00008 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00018 0.00000 0.00035 0.00028 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00002 0.00000 0.00000 -0.00007 108 2PX 0.00000 0.00000 -0.00008 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 -0.00003 0.00000 110 2PZ 0.00000 -0.00008 0.00000 0.00000 -0.00021 111 3S 0.00007 -0.00097 0.00000 0.00000 -0.00157 112 3PX 0.00000 0.00000 -0.00195 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 -0.00010 0.00000 114 3PZ 0.00022 -0.00227 0.00000 0.00000 -0.00138 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.29358 37 3PX 0.00000 0.22982 38 3PY 0.00000 0.00000 0.05966 39 3PZ 0.00000 0.00000 0.00000 0.03720 40 4XX -0.00729 0.00000 0.00000 0.00000 0.00092 41 4YY -0.00286 0.00000 0.00000 0.00000 0.00011 42 4ZZ -0.00074 0.00000 0.00000 0.00000 0.00008 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00074 0.00000 -0.00136 -0.00055 0.00000 47 2S 0.01607 0.00000 0.01610 0.00799 -0.00035 48 2PX 0.00000 0.03090 0.00000 0.00000 0.00000 49 2PY 0.03067 0.00000 0.00564 0.00483 -0.00061 50 2PZ 0.00111 0.00000 0.01141 0.00494 -0.00014 51 3S 0.00020 0.00000 0.00543 0.00592 -0.00059 52 3PX 0.00000 0.04966 0.00000 0.00000 0.00000 53 3PY -0.00411 0.00000 -0.00004 -0.00397 -0.00037 54 3PZ -0.00167 0.00000 0.00775 0.00638 -0.00011 55 4XX -0.00060 0.00000 -0.00042 -0.00016 0.00002 56 4YY 0.00132 0.00000 -0.00018 -0.00016 -0.00002 57 4ZZ -0.00085 0.00000 -0.00079 -0.00027 0.00000 58 4XY 0.00000 0.00118 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00076 0.00000 0.00000 0.00000 60 4YZ 0.00104 0.00000 0.00020 -0.00012 -0.00004 61 5 C 1S 0.00003 0.00000 0.00015 -0.00007 0.00000 62 2S -0.00138 0.00000 -0.00249 -0.00039 0.00000 63 2PX 0.00000 -0.00281 0.00000 0.00000 0.00000 64 2PY -0.00395 0.00000 -0.00115 -0.00305 0.00000 65 2PZ 0.00136 0.00000 -0.00106 0.00498 0.00000 66 3S -0.00304 0.00000 -0.00549 -0.00344 0.00000 67 3PX 0.00000 -0.01363 0.00000 0.00000 0.00000 68 3PY -0.00152 0.00000 0.00002 -0.00052 -0.00001 69 3PZ 0.00308 0.00000 0.00238 0.00325 -0.00001 70 4XX -0.00003 0.00000 0.00000 -0.00007 0.00000 71 4YY -0.00003 0.00000 0.00018 -0.00024 0.00000 72 4ZZ 0.00017 0.00000 -0.00003 0.00036 0.00000 73 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00018 0.00000 0.00000 0.00000 75 4YZ 0.00019 0.00000 0.00007 0.00010 0.00000 76 6 H 1S 0.00014 0.00000 0.00028 0.00005 0.00000 77 2S 0.00270 0.00000 0.00395 0.00087 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 81 7 H 1S -0.00511 0.00000 -0.00241 -0.00018 0.00000 82 2S -0.02753 0.00000 -0.01694 -0.00073 0.00012 83 3PX 0.00000 0.00013 0.00000 0.00000 0.00000 84 3PY -0.00001 0.00000 0.00021 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00001 0.00001 0.00000 86 8 H 1S 0.03062 0.00000 0.00000 0.02647 -0.00072 87 2S 0.02116 0.00000 0.00000 0.02618 -0.00115 88 3PX 0.00000 0.00164 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00046 0.00000 0.00000 90 3PZ 0.00127 0.00000 0.00000 0.00011 -0.00006 91 9 H 1S -0.00511 0.00000 -0.00241 -0.00018 0.00000 92 2S -0.02753 0.00000 -0.01694 -0.00073 0.00012 93 3PX 0.00000 0.00013 0.00000 0.00000 0.00000 94 3PY -0.00001 0.00000 0.00021 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00001 0.00001 0.00000 96 10 H 1S 0.00014 0.00000 0.00028 0.00005 0.00000 97 2S 0.00270 0.00000 0.00395 0.00087 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 101 11 H 1S 0.00001 0.00000 0.00000 0.00002 0.00000 102 2S 0.00056 0.00000 0.00000 0.00099 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00004 0.00000 0.00000 0.00006 0.00000 107 2S -0.00241 0.00000 0.00000 -0.00327 0.00000 108 2PX 0.00000 -0.00224 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 -0.00133 0.00000 0.00000 110 2PZ -0.00575 0.00000 0.00000 -0.00627 0.00000 111 3S -0.01255 0.00000 0.00000 -0.01029 0.00003 112 3PX 0.00000 -0.01078 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 -0.00183 0.00000 0.00000 114 3PZ -0.01034 0.00000 0.00000 -0.00291 0.00005 115 4XX 0.00003 0.00000 0.00000 0.00004 0.00000 116 4YY -0.00006 0.00000 0.00000 -0.00014 0.00000 117 4ZZ 0.00004 0.00000 0.00000 0.00030 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 -0.00005 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 -0.00013 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00122 42 4ZZ -0.00024 0.00141 43 4XY 0.00000 0.00000 0.00072 44 4XZ 0.00000 0.00000 0.00000 0.00017 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00102 46 4 C 1S -0.00013 0.00001 0.00000 0.00000 -0.00014 47 2S 0.00169 -0.00033 0.00000 0.00000 0.00167 48 2PX 0.00000 0.00000 0.00155 0.00037 0.00000 49 2PY -0.00084 -0.00065 0.00000 0.00000 0.00229 50 2PZ 0.00180 -0.00035 0.00000 0.00000 -0.00005 51 3S 0.00237 -0.00127 0.00000 0.00000 0.00069 52 3PX 0.00000 0.00000 0.00121 0.00023 0.00000 53 3PY 0.00006 -0.00123 0.00000 0.00000 0.00007 54 3PZ 0.00058 -0.00044 0.00000 0.00000 -0.00009 55 4XX -0.00003 0.00001 0.00000 0.00000 -0.00003 56 4YY 0.00009 -0.00019 0.00000 0.00000 -0.00014 57 4ZZ -0.00013 0.00003 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00002 0.00002 0.00000 59 4XZ 0.00000 0.00000 -0.00005 0.00000 0.00000 60 4YZ -0.00012 0.00000 0.00000 0.00000 0.00004 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00003 0.00000 0.00000 0.00001 63 2PX 0.00000 0.00000 0.00001 0.00001 0.00000 64 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 65 2PZ -0.00002 0.00010 0.00000 0.00000 0.00007 66 3S -0.00014 0.00033 0.00000 0.00000 0.00008 67 3PX 0.00000 0.00000 0.00014 0.00006 0.00000 68 3PY 0.00002 -0.00005 0.00000 0.00000 0.00002 69 3PZ -0.00021 0.00053 0.00000 0.00000 0.00013 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 -0.00002 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S 0.00013 -0.00001 0.00000 0.00000 0.00000 82 2S 0.00102 -0.00040 0.00000 0.00000 -0.00004 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S -0.00127 0.00497 0.00000 0.00000 0.00000 87 2S -0.00443 0.00679 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 -0.00004 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 -0.00007 90 3PZ -0.00004 0.00009 0.00000 0.00000 0.00000 91 9 H 1S 0.00013 -0.00001 0.00000 0.00000 0.00000 92 2S 0.00102 -0.00040 0.00000 0.00000 -0.00004 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00001 -0.00002 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00002 -0.00003 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00000 -0.00005 114 3PZ -0.00004 0.00018 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05303 47 2S -0.01431 0.33179 48 2PX 0.00000 0.00000 0.33025 49 2PY 0.00000 0.00000 0.00000 0.39629 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.42005 51 3S -0.02926 0.20601 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.13625 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.05861 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.07384 55 4XX -0.00088 -0.01146 0.00000 0.00000 0.00000 56 4YY -0.00124 -0.00401 0.00000 0.00000 0.00000 57 4ZZ -0.00128 -0.00324 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00049 0.00000 0.00000 -0.00264 62 2S -0.00049 0.00965 0.00000 0.00008 0.03882 63 2PX 0.00000 0.00000 0.02078 0.00000 0.00000 64 2PY 0.00000 -0.00003 0.00000 0.00154 0.00015 65 2PZ -0.00284 0.04408 0.00000 0.00027 0.09728 66 3S -0.00054 0.00951 0.00000 -0.00011 0.03307 67 3PX 0.00000 0.00000 0.03185 0.00000 0.00000 68 3PY -0.00002 0.00023 0.00000 0.00593 -0.00013 69 3PZ -0.00164 0.02189 0.00000 0.00001 0.01556 70 4XX 0.00000 -0.00043 0.00000 0.00000 -0.00099 71 4YY 0.00000 -0.00065 0.00000 0.00000 -0.00174 72 4ZZ -0.00027 0.00382 0.00000 0.00001 0.00263 73 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00199 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00184 -0.00002 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00001 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00014 0.00000 0.00057 0.00005 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S 0.00000 -0.00018 0.00000 -0.00024 -0.00049 87 2S 0.00023 -0.00341 0.00000 -0.00407 -0.00948 88 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 89 3PY 0.00000 0.00001 0.00000 0.00002 0.00003 90 3PZ 0.00000 0.00000 0.00000 0.00001 0.00002 91 9 H 1S -0.00183 0.02914 0.00000 0.06755 0.02767 92 2S -0.00134 0.01230 0.00000 0.05767 0.02485 93 3PX 0.00000 0.00000 0.00129 0.00000 0.00000 94 3PY -0.00018 0.00211 0.00000 0.00073 0.00160 95 3PZ -0.00008 0.00087 0.00000 0.00154 0.00000 96 10 H 1S 0.00000 -0.00021 0.00000 -0.00017 -0.00061 97 2S 0.00025 -0.00348 0.00000 -0.00323 -0.00894 98 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00002 0.00000 0.00001 0.00009 101 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00009 0.00000 0.00000 0.00027 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00018 0.00000 -0.00007 -0.00044 108 2PX 0.00000 0.00000 0.00003 0.00000 0.00000 109 2PY 0.00000 -0.00027 0.00000 -0.00007 -0.00046 110 2PZ 0.00000 -0.00049 0.00000 -0.00006 -0.00072 111 3S 0.00012 -0.00222 0.00000 -0.00114 -0.00329 112 3PX 0.00000 0.00000 -0.00009 0.00000 0.00000 113 3PY 0.00016 -0.00209 0.00000 -0.00005 -0.00389 114 3PZ 0.00011 -0.00097 0.00000 -0.00063 0.00152 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 -0.00001 0.00000 0.00000 -0.00003 117 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00017 118 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 120 4YZ 0.00000 0.00001 0.00000 0.00000 0.00010 51 52 53 54 55 51 3S 0.23512 52 3PX 0.00000 0.17467 53 3PY 0.00000 0.00000 0.06723 54 3PZ 0.00000 0.00000 0.00000 0.05117 55 4XX -0.00719 0.00000 0.00000 0.00000 0.00094 56 4YY -0.00215 0.00000 0.00000 0.00000 0.00010 57 4ZZ -0.00229 0.00000 0.00000 0.00000 0.00010 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.00002 0.00000 0.00003 -0.00065 0.00000 62 2S 0.00922 0.00000 -0.00048 0.01297 -0.00034 63 2PX 0.00000 0.03549 0.00000 0.00000 0.00000 64 2PY 0.00069 0.00000 0.02248 -0.00024 -0.00001 65 2PZ 0.03668 0.00000 0.00145 0.01962 -0.00074 66 3S 0.00671 0.00000 -0.00081 0.00693 -0.00067 67 3PX 0.00000 0.05908 0.00000 0.00000 0.00000 68 3PY 0.00060 0.00000 0.01142 -0.00013 -0.00001 69 3PZ 0.01418 0.00000 0.00082 0.00238 -0.00047 70 4XX -0.00071 0.00000 -0.00002 -0.00079 0.00002 71 4YY -0.00195 0.00000 -0.00002 -0.00160 0.00001 72 4ZZ 0.00366 0.00000 0.00008 0.00089 -0.00006 73 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00142 0.00000 0.00000 0.00000 75 4YZ -0.00001 0.00000 0.00018 0.00000 0.00000 76 6 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 77 2S 0.00026 0.00000 0.00054 -0.00001 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S 0.00012 0.00000 0.00021 0.00004 0.00000 82 2S 0.00227 0.00000 0.00340 0.00052 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S -0.00414 0.00000 -0.00206 0.00004 0.00000 87 2S -0.01774 0.00000 -0.00915 -0.00536 0.00011 88 3PX 0.00000 0.00011 0.00000 0.00000 0.00000 89 3PY 0.00004 0.00000 0.00002 0.00014 0.00000 90 3PZ -0.00006 0.00000 0.00002 0.00006 0.00000 91 9 H 1S 0.02878 0.00000 0.01734 0.00897 -0.00071 92 2S 0.01449 0.00000 0.00874 0.01171 -0.00111 93 3PX 0.00000 0.00128 0.00000 0.00000 0.00000 94 3PY 0.00091 0.00000 -0.00002 0.00026 -0.00004 95 3PZ 0.00038 0.00000 0.00031 0.00016 -0.00002 96 10 H 1S -0.00540 0.00000 0.00213 -0.00250 0.00000 97 2S -0.02124 0.00000 0.00656 -0.00834 0.00011 98 3PX 0.00000 0.00015 0.00000 0.00000 0.00000 99 3PY -0.00007 0.00000 0.00000 -0.00005 0.00000 100 3PZ 0.00005 0.00000 0.00022 0.00021 0.00000 101 11 H 1S 0.00001 0.00000 -0.00006 0.00006 0.00000 102 2S 0.00041 0.00000 -0.00117 0.00154 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00008 0.00000 -0.00007 0.00021 0.00000 107 2S 0.00046 0.00000 0.00298 -0.00168 0.00000 108 2PX 0.00000 0.00021 0.00000 0.00000 0.00000 109 2PY -0.00075 0.00000 0.00073 -0.00361 0.00000 110 2PZ -0.00068 0.00000 0.00722 -0.00240 -0.00001 111 3S 0.00048 0.00000 0.00584 -0.00519 0.00001 112 3PX 0.00000 -0.00041 0.00000 0.00000 0.00000 113 3PY -0.00425 0.00000 -0.00093 -0.00587 0.00003 114 3PZ -0.00015 0.00000 0.00262 0.00073 0.00000 115 4XX -0.00001 0.00000 -0.00006 -0.00001 0.00000 116 4YY -0.00012 0.00000 0.00013 -0.00025 0.00000 117 4ZZ 0.00018 0.00000 -0.00034 0.00044 0.00000 118 4XY 0.00000 0.00016 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00008 0.00000 0.00000 0.00000 120 4YZ 0.00013 0.00000 0.00007 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00114 57 4ZZ -0.00014 0.00100 58 4XY 0.00000 0.00000 0.00036 59 4XZ 0.00000 0.00000 0.00000 0.00079 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00167 61 5 C 1S 0.00000 -0.00028 0.00000 0.00000 0.00000 62 2S -0.00057 0.00350 0.00000 0.00000 -0.00001 63 2PX 0.00000 0.00000 0.00002 0.00221 0.00000 64 2PY 0.00000 0.00007 0.00000 0.00000 0.00253 65 2PZ -0.00167 0.00094 0.00000 0.00000 0.00010 66 3S -0.00177 0.00390 0.00000 0.00000 -0.00001 67 3PX 0.00000 0.00000 0.00002 0.00173 0.00000 68 3PY 0.00000 -0.00002 0.00000 0.00000 0.00030 69 3PZ -0.00189 0.00047 0.00000 0.00000 0.00002 70 4XX 0.00001 -0.00005 0.00000 0.00000 0.00000 71 4YY 0.00004 -0.00003 0.00000 0.00000 0.00000 72 4ZZ -0.00005 -0.00010 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00026 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S -0.00002 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S -0.00002 0.00007 0.00000 0.00000 0.00005 87 2S -0.00070 0.00105 0.00000 0.00000 0.00014 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00163 -0.00086 0.00000 0.00000 0.00337 92 2S 0.00323 -0.00124 0.00000 0.00000 0.00115 93 3PX 0.00000 0.00000 -0.00003 -0.00001 0.00000 94 3PY 0.00003 -0.00007 0.00000 0.00000 0.00005 95 3PZ -0.00005 0.00000 0.00000 0.00000 0.00001 96 10 H 1S 0.00001 0.00002 0.00000 0.00000 0.00011 97 2S 0.00033 -0.00024 0.00000 0.00000 0.00065 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00001 0.00000 0.00000 -0.00001 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00003 0.00000 0.00000 0.00005 108 2PX 0.00000 0.00000 -0.00001 0.00005 0.00000 109 2PY 0.00001 0.00007 0.00000 0.00000 0.00007 110 2PZ 0.00001 0.00011 0.00000 0.00000 0.00014 111 3S 0.00005 0.00015 0.00000 0.00000 0.00019 112 3PX 0.00000 0.00000 -0.00006 0.00025 0.00000 113 3PY 0.00010 0.00007 0.00000 0.00000 0.00002 114 3PZ -0.00013 0.00017 0.00000 0.00000 0.00011 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00001 0.00000 0.00000 0.00001 61 62 63 64 65 61 5 C 1S 2.05493 62 2S -0.01371 0.32006 63 2PX 0.00000 0.00000 0.32514 64 2PY 0.00000 0.00000 0.00000 0.41494 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.40573 66 3S -0.03356 0.22325 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.13975 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.04308 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.06336 70 4XX -0.00092 -0.00985 0.00000 0.00000 0.00000 71 4YY -0.00123 -0.00348 0.00000 0.00000 0.00000 72 4ZZ -0.00123 -0.00342 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00009 0.00000 0.00028 0.00002 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00001 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00015 0.00000 0.00003 0.00055 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00000 -0.00015 0.00000 -0.00016 -0.00065 92 2S 0.00014 -0.00191 0.00000 -0.00391 -0.01314 93 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00001 0.00000 0.00000 0.00007 96 10 H 1S -0.00180 0.02853 0.00000 0.07959 0.01498 97 2S -0.00121 0.01237 0.00000 0.07559 0.01084 98 3PX 0.00000 0.00000 0.00135 0.00000 0.00000 99 3PY -0.00024 0.00261 0.00000 0.00105 0.00116 100 3PZ -0.00003 0.00034 0.00000 0.00148 0.00044 101 11 H 1S 0.00000 -0.00005 0.00000 -0.00006 -0.00013 102 2S 0.00019 -0.00305 0.00000 -0.00198 -0.00589 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 -0.00048 0.00000 -0.00173 -0.00076 107 2S -0.00071 0.01082 0.00000 0.02289 0.01001 108 2PX 0.00000 0.00000 0.01650 0.00000 0.00000 109 2PY -0.00258 0.03219 0.00000 0.03722 0.02731 110 2PZ -0.00094 0.01180 0.00000 0.02338 0.00091 111 3S -0.00015 0.01087 0.00000 0.02167 0.00903 112 3PX 0.00000 0.00000 0.02421 0.00000 0.00000 113 3PY -0.00102 0.01374 0.00000 0.00288 0.01256 114 3PZ 0.00061 0.00164 0.00000 0.00573 0.00110 115 4XX 0.00000 -0.00024 0.00000 -0.00030 -0.00012 116 4YY -0.00017 0.00222 0.00000 0.00030 0.00228 117 4ZZ 0.00000 -0.00002 0.00000 0.00067 -0.00023 118 4XY 0.00000 0.00000 0.00103 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00068 0.00000 0.00000 120 4YZ -0.00026 0.00271 0.00000 0.00334 0.00023 66 67 68 69 70 66 3S 0.26307 67 3PX 0.00000 0.18721 68 3PY 0.00000 0.00000 0.01809 69 3PZ 0.00000 0.00000 0.00000 0.03715 70 4XX -0.00633 0.00000 0.00000 0.00000 0.00083 71 4YY -0.00270 0.00000 0.00000 0.00000 0.00011 72 4ZZ -0.00204 0.00000 0.00000 0.00000 0.00007 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00006 0.00000 0.00005 0.00001 0.00000 77 2S 0.00146 0.00000 0.00094 0.00022 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00006 0.00000 0.00011 0.00003 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S 0.00011 0.00000 -0.00003 0.00024 0.00000 87 2S 0.00193 0.00000 -0.00031 0.00354 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S -0.00251 0.00000 0.00012 -0.00387 0.00000 92 2S -0.00717 0.00000 -0.00068 -0.01976 0.00019 93 3PX 0.00000 0.00011 0.00000 0.00000 0.00000 94 3PY -0.00003 0.00000 0.00000 -0.00002 0.00000 95 3PZ 0.00004 0.00000 0.00002 0.00012 0.00000 96 10 H 1S 0.02572 0.00000 0.02386 0.00252 -0.00078 97 2S -0.00777 0.00000 0.03038 0.00148 -0.00160 98 3PX 0.00000 0.00140 0.00000 0.00000 0.00000 99 3PY 0.00132 0.00000 0.00001 0.00014 -0.00004 100 3PZ 0.00010 0.00000 0.00015 0.00035 -0.00001 101 11 H 1S -0.00088 0.00000 0.00073 -0.00086 0.00000 102 2S -0.00826 0.00000 0.00189 -0.00857 -0.00001 103 3PX 0.00000 0.00005 0.00000 0.00000 0.00000 104 3PY 0.00003 0.00000 0.00000 0.00003 0.00000 105 3PZ 0.00000 0.00000 0.00003 0.00002 0.00000 106 12 B 1S -0.00310 0.00000 -0.00357 -0.00114 0.00000 107 2S 0.01877 0.00000 0.01190 0.00959 -0.00014 108 2PX 0.00000 0.03333 0.00000 0.00000 0.00000 109 2PY 0.04029 0.00000 0.00257 0.01257 -0.00017 110 2PZ 0.01176 0.00000 0.00147 -0.00303 -0.00008 111 3S 0.01847 0.00000 0.01091 0.00951 0.00002 112 3PX 0.00000 0.05336 0.00000 0.00000 0.00000 113 3PY 0.02081 0.00000 -0.00069 0.00712 0.00013 114 3PZ 0.00137 0.00000 0.00061 0.00104 0.00005 115 4XX -0.00070 0.00000 -0.00026 -0.00024 0.00001 116 4YY 0.00279 0.00000 -0.00015 0.00097 -0.00003 117 4ZZ -0.00012 0.00000 0.00061 -0.00042 -0.00001 118 4XY 0.00000 0.00094 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00061 0.00000 0.00000 0.00000 120 4YZ 0.00156 0.00000 0.00011 -0.00017 -0.00003 71 72 73 74 75 71 4YY 0.00119 72 4ZZ -0.00021 0.00116 73 4XY 0.00000 0.00000 0.00006 74 4XZ 0.00000 0.00000 0.00000 0.00049 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00070 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S -0.00002 0.00000 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00001 0.00001 0.00000 0.00000 -0.00001 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00000 0.00003 0.00000 0.00000 0.00006 92 2S 0.00016 -0.00020 0.00000 0.00000 0.00037 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00350 -0.00139 0.00000 0.00000 0.00165 97 2S 0.00507 -0.00294 0.00000 0.00000 0.00054 98 3PX 0.00000 0.00000 -0.00001 -0.00002 0.00000 99 3PY 0.00006 -0.00007 0.00000 0.00000 0.00004 100 3PZ -0.00002 0.00000 0.00000 0.00000 -0.00002 101 11 H 1S 0.00000 0.00002 0.00000 0.00000 0.00001 102 2S -0.00035 0.00070 0.00000 0.00000 0.00012 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S -0.00003 0.00001 0.00000 0.00000 -0.00006 107 2S 0.00046 -0.00037 0.00000 0.00000 0.00062 108 2PX 0.00000 0.00000 0.00031 0.00007 0.00000 109 2PY -0.00134 -0.00039 0.00000 0.00000 0.00093 110 2PZ 0.00107 -0.00048 0.00000 0.00000 -0.00001 111 3S 0.00073 -0.00088 0.00000 0.00000 0.00025 112 3PX 0.00000 0.00000 0.00020 0.00006 0.00000 113 3PY -0.00025 -0.00053 0.00000 0.00000 0.00003 114 3PZ -0.00006 -0.00015 0.00000 0.00000 -0.00002 115 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 116 4YY 0.00011 -0.00020 0.00000 0.00000 -0.00003 117 4ZZ -0.00014 0.00003 0.00000 0.00000 0.00001 118 4XY 0.00000 0.00000 -0.00001 -0.00005 0.00000 119 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 120 4YZ -0.00020 0.00000 0.00000 0.00000 0.00004 76 77 78 79 80 76 6 H 1S 0.22338 77 2S 0.15933 0.29768 78 3PX 0.00000 0.00000 0.00026 79 3PY 0.00000 0.00000 0.00000 0.00046 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00029 81 7 H 1S -0.00002 -0.00159 0.00000 0.00000 0.00000 82 2S -0.00171 -0.01261 0.00000 0.00000 -0.00011 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 86 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00028 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00002 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 -0.00015 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S 0.00000 -0.00012 0.00000 0.00000 0.00000 102 2S -0.00053 -0.00169 0.00000 -0.00002 -0.00001 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 0.00026 0.00000 0.00000 0.00000 107 2S -0.00026 -0.00472 0.00000 0.00002 0.00000 108 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 109 2PY -0.00103 -0.01652 0.00000 0.00012 0.00002 110 2PZ -0.00005 -0.00089 0.00000 0.00000 0.00000 111 3S -0.00299 -0.01467 0.00000 0.00002 0.00002 112 3PX 0.00000 0.00000 0.00012 0.00000 0.00000 113 3PY -0.00222 -0.01551 0.00000 0.00018 0.00005 114 3PZ -0.00070 -0.00203 0.00000 -0.00002 -0.00001 115 4XX 0.00000 0.00005 0.00000 0.00000 0.00000 116 4YY 0.00010 0.00058 0.00000 0.00001 0.00000 117 4ZZ -0.00001 -0.00036 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ -0.00002 -0.00022 0.00000 0.00000 0.00000 81 82 83 84 85 81 7 H 1S 0.22497 82 2S 0.15716 0.29628 83 3PX 0.00000 0.00000 0.00023 84 3PY 0.00000 0.00000 0.00000 0.00040 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00023 86 8 H 1S -0.00002 -0.00117 0.00000 0.00000 0.00000 87 2S -0.00117 -0.00748 0.00000 -0.00005 -0.00002 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 90 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 91 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00026 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00002 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00019 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 107 2S 0.00000 0.00030 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00061 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00064 0.00000 0.00000 0.00000 111 3S 0.00019 0.00299 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 0.00028 0.00322 0.00000 0.00000 -0.00001 114 3PZ 0.00002 0.00088 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 117 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00002 0.00000 0.00000 0.00000 86 87 88 89 90 86 8 H 1S 0.22364 87 2S 0.15305 0.27306 88 3PX 0.00000 0.00000 0.00028 89 3PY 0.00000 0.00000 0.00000 0.00014 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00050 91 9 H 1S -0.00002 -0.00117 0.00000 0.00000 0.00000 92 2S -0.00117 -0.00748 0.00000 -0.00005 -0.00001 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 95 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 -0.00028 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00001 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00001 0.00008 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PZ 0.00001 0.00057 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 9 H 1S 0.22497 92 2S 0.15716 0.29628 93 3PX 0.00000 0.00000 0.00023 94 3PY 0.00000 0.00000 0.00000 0.00040 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00023 96 10 H 1S -0.00002 -0.00171 0.00000 0.00000 0.00000 97 2S -0.00159 -0.01261 0.00000 0.00000 -0.00006 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 -0.00011 0.00000 0.00000 0.00000 101 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00019 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 107 2S 0.00000 0.00030 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00061 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00064 0.00000 0.00000 0.00000 111 3S 0.00019 0.00299 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 0.00028 0.00322 0.00000 0.00000 -0.00001 114 3PZ 0.00002 0.00088 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 117 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00002 0.00000 0.00000 0.00000 96 97 98 99 100 96 10 H 1S 0.22338 97 2S 0.15933 0.29768 98 3PX 0.00000 0.00000 0.00026 99 3PY 0.00000 0.00000 0.00000 0.00046 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00029 101 11 H 1S 0.00000 -0.00012 0.00000 0.00000 0.00000 102 2S -0.00053 -0.00169 0.00000 -0.00002 -0.00001 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 0.00026 0.00000 0.00000 0.00000 107 2S -0.00026 -0.00472 0.00000 0.00002 0.00000 108 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 109 2PY -0.00103 -0.01652 0.00000 0.00012 0.00002 110 2PZ -0.00005 -0.00089 0.00000 0.00000 0.00000 111 3S -0.00299 -0.01467 0.00000 0.00002 0.00002 112 3PX 0.00000 0.00000 0.00012 0.00000 0.00000 113 3PY -0.00222 -0.01551 0.00000 0.00018 0.00005 114 3PZ -0.00070 -0.00203 0.00000 -0.00002 -0.00001 115 4XX 0.00000 0.00005 0.00000 0.00000 0.00000 116 4YY 0.00010 0.00058 0.00000 0.00001 0.00000 117 4ZZ -0.00001 -0.00036 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ -0.00002 -0.00022 0.00000 0.00000 0.00000 101 102 103 104 105 101 11 H 1S 0.20566 102 2S 0.18120 0.38917 103 3PX 0.00000 0.00000 0.00006 104 3PY 0.00000 0.00000 0.00000 0.00004 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00033 106 12 B 1S -0.00163 -0.00436 0.00000 0.00000 -0.00012 107 2S 0.02209 0.03354 0.00000 0.00000 0.00119 108 2PX 0.00000 0.00000 0.00039 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00046 0.00000 110 2PZ 0.07928 0.10884 0.00000 0.00000 0.00205 111 3S 0.01006 -0.00316 0.00000 0.00000 0.00038 112 3PX 0.00000 0.00000 0.00038 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00021 0.00000 114 3PZ 0.02351 0.04146 0.00000 0.00000 0.00006 115 4XX -0.00030 -0.00100 0.00000 0.00000 -0.00002 116 4YY -0.00083 -0.00539 0.00000 0.00000 -0.00002 117 4ZZ 0.00547 0.00821 0.00000 0.00000 0.00017 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 -0.00003 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00006 0.00000 106 107 108 109 110 106 12 B 1S 2.04676 107 2S -0.00109 0.18419 108 2PX 0.00000 0.00000 0.13301 109 2PY 0.00000 0.00000 0.00000 0.30300 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.28269 111 3S -0.02233 0.12944 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.06903 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.07388 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.04072 115 4XX -0.00143 -0.00575 0.00000 0.00000 0.00000 116 4YY -0.00184 0.00210 0.00000 0.00000 0.00000 117 4ZZ -0.00192 0.00266 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3S 0.15331 112 3PX 0.00000 0.09266 113 3PY 0.00000 0.00000 0.05326 114 3PZ 0.00000 0.00000 0.00000 0.02165 115 4XX -0.00327 0.00000 0.00000 0.00000 0.00050 116 4YY 0.00320 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00109 0.00000 0.00000 0.00000 -0.00001 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00137 117 4ZZ -0.00022 0.00132 118 4XY 0.00000 0.00000 0.00037 119 4XZ 0.00000 0.00000 0.00000 0.00030 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00176 Gross orbital populations: 1 1 1 C 1S 1.99220 2 2S 0.70195 3 2PX 0.56414 4 2PY 0.73915 5 2PZ 0.73789 6 3S 0.57517 7 3PX 0.49087 8 3PY 0.15437 9 3PZ 0.16569 10 4XX -0.02167 11 4YY -0.00259 12 4ZZ -0.00162 13 4XY 0.00065 14 4XZ 0.00414 15 4YZ 0.00739 16 2 C 1S 1.99189 17 2S 0.71146 18 2PX 0.57134 19 2PY 0.71734 20 2PZ 0.75676 21 3S 0.49825 22 3PX 0.47024 23 3PY 0.20948 24 3PZ 0.18564 25 4XX -0.02462 26 4YY -0.00306 27 4ZZ -0.00175 28 4XY 0.00320 29 4XZ 0.00662 30 4YZ 0.01552 31 3 C 1S 1.99185 32 2S 0.69914 33 2PX 0.62506 34 2PY 0.74890 35 2PZ 0.70403 36 3S 0.49663 37 3PX 0.51418 38 3PY 0.17479 39 3PZ 0.16401 40 4XX -0.02441 41 4YY 0.00053 42 4ZZ 0.00005 43 4XY 0.00644 44 4XZ 0.00153 45 4YZ 0.01004 46 4 C 1S 1.99189 47 2S 0.71146 48 2PX 0.57134 49 2PY 0.71734 50 2PZ 0.75676 51 3S 0.49825 52 3PX 0.47024 53 3PY 0.20948 54 3PZ 0.18564 55 4XX -0.02462 56 4YY -0.00306 57 4ZZ -0.00175 58 4XY 0.00320 59 4XZ 0.00662 60 4YZ 0.01552 61 5 C 1S 1.99220 62 2S 0.70195 63 2PX 0.56414 64 2PY 0.73915 65 2PZ 0.73789 66 3S 0.57517 67 3PX 0.49087 68 3PY 0.15437 69 3PZ 0.16569 70 4XX -0.02167 71 4YY -0.00259 72 4ZZ -0.00162 73 4XY 0.00065 74 4XZ 0.00414 75 4YZ 0.00739 76 6 H 1S 0.54364 77 2S 0.48379 78 3PX 0.00327 79 3PY 0.00668 80 3PZ 0.00365 81 7 H 1S 0.54553 82 2S 0.46802 83 3PX 0.00301 84 3PY 0.00596 85 3PZ 0.00357 86 8 H 1S 0.54450 87 2S 0.46888 88 3PX 0.00364 89 3PY 0.00203 90 3PZ 0.00744 91 9 H 1S 0.54553 92 2S 0.46802 93 3PX 0.00301 94 3PY 0.00596 95 3PZ 0.00357 96 10 H 1S 0.54364 97 2S 0.48379 98 3PX 0.00327 99 3PY 0.00668 100 3PZ 0.00365 101 11 H 1S 0.52186 102 2S 0.69703 103 3PX 0.00090 104 3PY 0.00075 105 3PZ 0.00415 106 12 B 1S 1.99142 107 2S 0.52329 108 2PX 0.30111 109 2PY 0.63103 110 2PZ 0.59862 111 3S 0.36549 112 3PX 0.30465 113 3PY 0.17356 114 3PZ 0.13837 115 4XX -0.01500 116 4YY 0.01522 117 4ZZ 0.01806 118 4XY 0.00454 119 4XZ 0.00301 120 4YZ 0.01641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.812593 0.574409 -0.037406 -0.031099 -0.011783 0.310662 2 C 0.574409 4.860437 0.528388 -0.039742 -0.031099 -0.043544 3 C -0.037406 0.528388 4.990310 0.528388 -0.037406 0.008781 4 C -0.031099 -0.039742 0.528388 4.860437 0.574409 0.000827 5 C -0.011783 -0.031099 -0.037406 0.574409 4.812593 0.003115 6 H 0.310662 -0.043544 0.008781 0.000827 0.003115 0.840725 7 H -0.052679 0.322495 -0.070278 0.007307 0.000212 -0.016108 8 H 0.006201 -0.054931 0.340043 -0.054931 0.006201 -0.000283 9 H 0.000212 0.007307 -0.070278 0.322495 -0.052679 0.000018 10 H 0.003115 0.000827 0.008781 -0.043544 0.310662 -0.000154 11 H -0.026247 0.001129 0.001589 0.001129 -0.026247 -0.002386 12 B 0.559748 -0.017383 -0.078134 -0.017383 0.559748 -0.060627 7 8 9 10 11 12 1 C -0.052679 0.006201 0.000212 0.003115 -0.026247 0.559748 2 C 0.322495 -0.054931 0.007307 0.000827 0.001129 -0.017383 3 C -0.070278 0.340043 -0.070278 0.008781 0.001589 -0.078134 4 C 0.007307 -0.054931 0.322495 -0.043544 0.001129 -0.017383 5 C 0.000212 0.006201 -0.052679 0.310662 -0.026247 0.559748 6 H -0.016108 -0.000283 0.000018 -0.000154 -0.002386 -0.060627 7 H 0.836427 -0.009969 -0.000271 0.000018 -0.000189 0.009124 8 H -0.009969 0.803718 -0.009969 -0.000283 0.000012 0.000675 9 H -0.000271 -0.009969 0.836427 -0.016108 -0.000189 0.009124 10 H 0.000018 -0.000283 -0.016108 0.840725 -0.002386 -0.060627 11 H -0.000189 0.000012 -0.000189 -0.002386 0.957652 0.320823 12 B 0.009124 0.000675 0.009124 -0.060627 0.320823 3.844686 Mulliken charges: 1 1 C -0.107725 2 C -0.108294 3 C -0.112778 4 C -0.108294 5 C -0.107725 6 H -0.041027 7 H -0.026091 8 H -0.026484 9 H -0.026091 10 H -0.041027 11 H -0.224688 12 B -0.069775 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.148752 2 C -0.134385 3 C -0.139262 4 C -0.134385 5 C -0.148752 12 B -0.294463 Electronic spatial extent (au): = 498.8885 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.8456 Tot= 2.8456 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9730 YY= -43.8547 ZZ= -49.9598 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2895 YY= 1.4078 ZZ= -4.6973 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 28.3869 XYY= 0.0000 XXY= 0.0000 XXZ= 2.6205 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6396 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.1654 YYYY= -364.7243 ZZZZ= -431.1267 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.9373 XXZZ= -73.2482 YYZZ= -124.8739 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.883725328284D+02 E-N=-8.921768453590D+02 KE= 2.169336957750D+02 Symmetry A1 KE= 1.339790764083D+02 Symmetry A2 KE= 2.150425620531D+00 Symmetry B1 KE= 3.751896327267D+00 Symmetry B2 KE= 7.705229741889D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -9.983693 15.881610 2 (B2)--O -9.983681 15.881909 3 (A1)--O -9.974438 15.881888 4 (A1)--O -9.945110 15.885276 5 (B2)--O -9.945098 15.882189 6 (A1)--O -6.473508 10.794164 7 (A1)--O -0.604372 1.482789 8 (B2)--O -0.519544 1.545489 9 (A1)--O -0.460827 1.456066 10 (B2)--O -0.366487 1.372271 11 (A1)--O -0.321696 1.195498 12 (A1)--O -0.289486 1.007705 13 (A1)--O -0.209361 1.125900 14 (B2)--O -0.203721 1.191597 15 (B2)--O -0.189952 1.356838 16 (A1)--O -0.168846 1.194385 17 (B1)--O -0.132096 0.906046 18 (A1)--O -0.091688 1.084257 19 (B2)--O -0.083756 1.295855 20 (A2)--O -0.034925 1.075213 21 (B1)--O 0.010945 0.969902 22 (A2)--V 0.214720 1.289223 23 (B1)--V 0.232489 1.099628 24 (A1)--V 0.268331 0.888363 25 (B2)--V 0.315178 0.947924 26 (A1)--V 0.335096 0.981605 27 (B2)--V 0.352888 1.100912 28 (A1)--V 0.357848 1.100415 29 (B1)--V 0.370256 1.382085 30 (A1)--V 0.410179 1.125471 31 (B2)--V 0.452208 0.955162 32 (A1)--V 0.489629 1.085569 33 (B2)--V 0.509227 1.511979 34 (A1)--V 0.516742 1.425024 35 (A1)--V 0.612085 1.544983 36 (B2)--V 0.617836 1.446947 37 (B1)--V 0.679229 1.651903 38 (A1)--V 0.690864 1.428455 39 (B2)--V 0.738068 1.921203 40 (B1)--V 0.760964 1.994120 41 (A1)--V 0.788311 1.970208 42 (A2)--V 0.802270 2.084138 43 (A1)--V 0.804199 2.149430 44 (B2)--V 0.817541 2.119908 45 (B2)--V 0.825923 2.289897 46 (A1)--V 0.837387 2.667441 47 (B1)--V 0.856132 2.206469 48 (A2)--V 0.868629 2.260712 49 (B1)--V 0.936997 2.300767 50 (A1)--V 0.989318 2.232140 51 (B2)--V 1.006236 2.605988 52 (A1)--V 1.011657 2.496298 53 (B2)--V 1.032364 2.519735 54 (A1)--V 1.034800 2.496521 55 (A1)--V 1.056002 2.570123 56 (A1)--V 1.113521 2.435461 57 (B2)--V 1.134126 2.828525 58 (B2)--V 1.163352 2.259025 59 (A1)--V 1.188195 2.367776 60 (A1)--V 1.266274 2.038035 61 (B2)--V 1.282798 2.041601 62 (B2)--V 1.306470 2.270061 63 (A1)--V 1.394421 2.305669 64 (A2)--V 1.397468 2.146162 65 (B1)--V 1.409138 2.067976 66 (A1)--V 1.488283 2.376437 67 (B1)--V 1.559732 2.400136 68 (A2)--V 1.583204 2.453174 69 (B2)--V 1.617837 2.466780 70 (A2)--V 1.622273 2.488409 71 (B1)--V 1.637275 2.536533 72 (A1)--V 1.755730 2.534566 73 (B2)--V 1.846541 2.881392 74 (A1)--V 1.868318 2.740634 75 (A1)--V 2.004103 3.012134 76 (A1)--V 2.069916 3.104571 77 (B2)--V 2.072546 3.203684 78 (B1)--V 2.089773 2.872193 79 (B2)--V 2.116607 3.220034 80 (A2)--V 2.117593 2.876568 81 (A1)--V 2.152676 3.228561 82 (A1)--V 2.186105 3.296759 83 (B1)--V 2.203946 2.970409 84 (B2)--V 2.281873 3.355303 85 (A2)--V 2.363443 3.298125 86 (A1)--V 2.456290 3.442403 87 (B2)--V 2.481780 3.438512 88 (B1)--V 2.503546 3.432226 89 (A1)--V 2.520503 3.565082 90 (B1)--V 2.530116 3.130150 91 (B2)--V 2.536539 3.482620 92 (B1)--V 2.587950 3.342033 93 (B2)--V 2.591884 3.315385 94 (A2)--V 2.603341 3.310581 95 (A1)--V 2.666482 3.945690 96 (B2)--V 2.668490 3.774728 97 (A1)--V 2.676804 3.775413 98 (B1)--V 2.739078 3.473973 99 (B2)--V 2.748372 3.775513 100 (A2)--V 2.779169 3.589700 101 (A2)--V 2.810197 3.812718 102 (A1)--V 2.880844 3.957074 103 (B1)--V 2.919800 3.747145 104 (B2)--V 2.931065 4.242885 105 (B2)--V 3.133272 4.236092 106 (A1)--V 3.194702 4.507607 107 (A1)--V 3.242016 4.699034 108 (A1)--V 3.316866 4.544181 109 (B2)--V 3.414973 4.723890 110 (A1)--V 3.422559 4.843697 111 (B2)--V 3.508848 4.934455 112 (A1)--V 3.620235 5.378415 113 (B2)--V 3.662793 5.261537 114 (A1)--V 3.868165 7.271278 115 (A1)--V 4.075552 6.016498 116 (A1)--V 4.383856 10.062374 117 (B2)--V 4.417084 10.158630 118 (A1)--V 4.611033 10.126477 119 (B2)--V 4.681640 9.930530 120 (A1)--V 4.951355 10.037990 Total kinetic energy from orbitals= 2.169336957750D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: jg2710_borat_nbo Storage needed: 43764 in NPA, 58119 in NBO ( 268434640 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99901 -9.79381 2 C 1 S Val( 2S) 1.04969 0.00471 3 C 1 S Ryd( 3S) 0.00099 1.34719 4 C 1 S Ryd( 4S) 0.00002 4.55836 5 C 1 px Val( 2p) 1.09417 0.11695 6 C 1 px Ryd( 3p) 0.00078 0.85681 7 C 1 py Val( 2p) 1.28829 0.13840 8 C 1 py Ryd( 3p) 0.00476 1.33841 9 C 1 pz Val( 2p) 1.14511 0.16502 10 C 1 pz Ryd( 3p) 0.00335 1.00761 11 C 1 dxy Ryd( 3d) 0.00006 2.13386 12 C 1 dxz Ryd( 3d) 0.00039 2.16640 13 C 1 dyz Ryd( 3d) 0.00038 2.68994 14 C 1 dx2y2 Ryd( 3d) 0.00046 2.58930 15 C 1 dz2 Ryd( 3d) 0.00060 2.69291 16 C 2 S Cor( 1S) 1.99910 -9.83434 17 C 2 S Val( 2S) 0.94977 0.04281 18 C 2 S Ryd( 3S) 0.00058 1.38073 19 C 2 S Ryd( 4S) 0.00004 4.23446 20 C 2 px Val( 2p) 1.04145 0.10337 21 C 2 px Ryd( 3p) 0.00090 0.81632 22 C 2 py Val( 2p) 1.12958 0.16054 23 C 2 py Ryd( 3p) 0.00524 1.14853 24 C 2 pz Val( 2p) 1.11630 0.16484 25 C 2 pz Ryd( 3p) 0.00454 1.01546 26 C 2 dxy Ryd( 3d) 0.00029 2.11518 27 C 2 dxz Ryd( 3d) 0.00065 2.14749 28 C 2 dyz Ryd( 3d) 0.00097 2.76985 29 C 2 dx2y2 Ryd( 3d) 0.00044 2.56114 30 C 2 dz2 Ryd( 3d) 0.00046 2.64604 31 C 3 S Cor( 1S) 1.99907 -9.82776 32 C 3 S Val( 2S) 0.94717 0.04236 33 C 3 S Ryd( 3S) 0.00059 1.30888 34 C 3 S Ryd( 4S) 0.00004 4.34109 35 C 3 px Val( 2p) 1.14603 0.09998 36 C 3 px Ryd( 3p) 0.00209 0.81846 37 C 3 py Val( 2p) 1.07119 0.16908 38 C 3 py Ryd( 3p) 0.00441 0.88740 39 C 3 pz Val( 2p) 1.16272 0.15613 40 C 3 pz Ryd( 3p) 0.00431 1.31020 41 C 3 dxy Ryd( 3d) 0.00052 2.15627 42 C 3 dxz Ryd( 3d) 0.00016 2.11173 43 C 3 dyz Ryd( 3d) 0.00057 2.64932 44 C 3 dx2y2 Ryd( 3d) 0.00039 2.59856 45 C 3 dz2 Ryd( 3d) 0.00075 2.71931 46 C 4 S Cor( 1S) 1.99910 -9.83434 47 C 4 S Val( 2S) 0.94977 0.04281 48 C 4 S Ryd( 3S) 0.00058 1.38073 49 C 4 S Ryd( 4S) 0.00004 4.23446 50 C 4 px Val( 2p) 1.04145 0.10337 51 C 4 px Ryd( 3p) 0.00090 0.81632 52 C 4 py Val( 2p) 1.12958 0.16054 53 C 4 py Ryd( 3p) 0.00524 1.14853 54 C 4 pz Val( 2p) 1.11630 0.16484 55 C 4 pz Ryd( 3p) 0.00454 1.01546 56 C 4 dxy Ryd( 3d) 0.00029 2.11518 57 C 4 dxz Ryd( 3d) 0.00065 2.14749 58 C 4 dyz Ryd( 3d) 0.00097 2.76985 59 C 4 dx2y2 Ryd( 3d) 0.00044 2.56114 60 C 4 dz2 Ryd( 3d) 0.00046 2.64604 61 C 5 S Cor( 1S) 1.99901 -9.79381 62 C 5 S Val( 2S) 1.04969 0.00471 63 C 5 S Ryd( 3S) 0.00099 1.34719 64 C 5 S Ryd( 4S) 0.00002 4.55836 65 C 5 px Val( 2p) 1.09417 0.11695 66 C 5 px Ryd( 3p) 0.00078 0.85681 67 C 5 py Val( 2p) 1.28829 0.13840 68 C 5 py Ryd( 3p) 0.00476 1.33841 69 C 5 pz Val( 2p) 1.14511 0.16502 70 C 5 pz Ryd( 3p) 0.00335 1.00761 71 C 5 dxy Ryd( 3d) 0.00006 2.13386 72 C 5 dxz Ryd( 3d) 0.00039 2.16640 73 C 5 dyz Ryd( 3d) 0.00038 2.68994 74 C 5 dx2y2 Ryd( 3d) 0.00046 2.58930 75 C 5 dz2 Ryd( 3d) 0.00060 2.69291 76 H 6 S Val( 1S) 0.81397 0.26586 77 H 6 S Ryd( 2S) 0.00143 0.79839 78 H 6 px Ryd( 2p) 0.00019 2.42944 79 H 6 py Ryd( 2p) 0.00037 3.11526 80 H 6 pz Ryd( 2p) 0.00020 2.75418 81 H 7 S Val( 1S) 0.81838 0.24456 82 H 7 S Ryd( 2S) 0.00197 0.76095 83 H 7 px Ryd( 2p) 0.00017 2.41159 84 H 7 py Ryd( 2p) 0.00033 3.04814 85 H 7 pz Ryd( 2p) 0.00017 2.85327 86 H 8 S Val( 1S) 0.81227 0.24701 87 H 8 S Ryd( 2S) 0.00130 0.75043 88 H 8 px Ryd( 2p) 0.00021 2.41611 89 H 8 py Ryd( 2p) 0.00008 2.71356 90 H 8 pz Ryd( 2p) 0.00040 3.19851 91 H 9 S Val( 1S) 0.81838 0.24456 92 H 9 S Ryd( 2S) 0.00197 0.76095 93 H 9 px Ryd( 2p) 0.00017 2.41159 94 H 9 py Ryd( 2p) 0.00033 3.04814 95 H 9 pz Ryd( 2p) 0.00017 2.85327 96 H 10 S Val( 1S) 0.81397 0.26586 97 H 10 S Ryd( 2S) 0.00143 0.79839 98 H 10 px Ryd( 2p) 0.00019 2.42944 99 H 10 py Ryd( 2p) 0.00037 3.11526 100 H 10 pz Ryd( 2p) 0.00020 2.75418 101 H 11 S Val( 1S) 1.09596 0.20759 102 H 11 S Ryd( 2S) 0.00012 0.93804 103 H 11 px Ryd( 2p) 0.00004 2.43479 104 H 11 py Ryd( 2p) 0.00001 2.60788 105 H 11 pz Ryd( 2p) 0.00037 3.12608 106 B 12 S Cor( 1S) 1.99906 -6.36926 107 B 12 S Val( 2S) 0.67847 0.28699 108 B 12 S Ryd( 3S) 0.00039 1.20989 109 B 12 S Ryd( 4S) 0.00020 3.14284 110 B 12 px Val( 2p) 0.57055 0.23026 111 B 12 px Ryd( 3p) 0.00183 0.68199 112 B 12 py Val( 2p) 0.69905 0.36601 113 B 12 py Ryd( 3p) 0.00376 0.66673 114 B 12 pz Val( 2p) 0.83941 0.39679 115 B 12 pz Ryd( 3p) 0.00308 0.81574 116 B 12 dxy Ryd( 3d) 0.00022 1.75808 117 B 12 dxz Ryd( 3d) 0.00026 1.72017 118 B 12 dyz Ryd( 3d) 0.00082 2.22914 119 B 12 dx2y2 Ryd( 3d) 0.00036 2.08219 120 B 12 dz2 Ryd( 3d) 0.00067 2.32021 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.58805 1.99901 4.57726 0.01178 6.58805 C 2 -0.25033 1.99910 4.23710 0.01413 6.25033 C 3 -0.34002 1.99907 4.32711 0.01384 6.34002 C 4 -0.25033 1.99910 4.23710 0.01413 6.25033 C 5 -0.58805 1.99901 4.57726 0.01178 6.58805 H 6 0.18385 0.00000 0.81397 0.00218 0.81615 H 7 0.17899 0.00000 0.81838 0.00263 0.82101 H 8 0.18574 0.00000 0.81227 0.00199 0.81426 H 9 0.17899 0.00000 0.81838 0.00263 0.82101 H 10 0.18385 0.00000 0.81397 0.00218 0.81615 H 11 -0.09650 0.00000 1.09596 0.00054 1.09650 B 12 0.20186 1.99906 2.78748 0.01160 4.79814 ======================================================================= * Total * -1.00000 11.99436 29.91623 0.08941 42.00000 Natural Population -------------------------------------------------------- Core 11.99436 ( 99.9530% of 12) Valence 29.91623 ( 99.7208% of 30) Natural Minimal Basis 41.91059 ( 99.7871% of 42) Natural Rydberg Basis 0.08941 ( 0.2129% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.05)2p( 3.53)3p( 0.01) C 2 [core]2S( 0.95)2p( 3.29)3p( 0.01) C 3 [core]2S( 0.95)2p( 3.38)3p( 0.01) C 4 [core]2S( 0.95)2p( 3.29)3p( 0.01) C 5 [core]2S( 1.05)2p( 3.53)3p( 0.01) H 6 1S( 0.81) H 7 1S( 0.82) H 8 1S( 0.81) H 9 1S( 0.82) H 10 1S( 0.81) H 11 1S( 1.10) B 12 [core]2S( 0.68)2p( 2.11)3p( 0.01) 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 39.10625 2.89375 6 12 0 3 3 3 0.49 2(2) 1.90 39.10625 2.89375 6 12 0 3 3 3 0.49 3(1) 1.80 39.10625 2.89375 6 12 0 3 3 3 0.49 4(2) 1.80 39.10625 2.89375 6 12 0 3 3 3 0.49 5(1) 1.70 40.45456 1.54544 6 14 0 1 1 3 0.40 6(2) 1.70 40.37208 1.62792 6 14 0 1 1 3 0.49 7(3) 1.70 40.45456 1.54544 6 14 0 1 1 3 0.40 8(1) 1.60 40.45456 1.54544 6 14 0 1 1 3 0.40 9(2) 1.60 40.37208 1.62792 6 14 0 1 1 3 0.49 10(3) 1.60 40.45456 1.54544 6 14 0 1 1 3 0.40 11(1) 1.50 40.45456 1.54544 6 14 0 1 1 3 0.40 12(2) 1.50 40.37208 1.62792 6 14 0 1 1 3 0.49 13(3) 1.50 40.45456 1.54544 6 14 0 1 1 3 0.40 14(1) 1.70 40.45456 1.54544 6 14 0 1 1 3 0.40 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 11.99438 ( 99.953% of 12) Valence Lewis 28.46018 ( 94.867% of 30) ================== ============================ Total Lewis 40.45456 ( 96.320% of 42) ----------------------------------------------------- Valence non-Lewis 1.48622 ( 3.539% of 42) Rydberg non-Lewis 0.05922 ( 0.141% of 42) ================== ============================ Total non-Lewis 1.54544 ( 3.680% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98271) BD ( 1) C 1 - C 2 ( 49.23%) 0.7017* C 1 s( 32.50%)p 2.08( 67.45%)d 0.00( 0.05%) 0.0000 0.5698 -0.0200 0.0010 0.0000 0.0000 -0.0028 0.0270 0.8201 0.0353 0.0000 0.0000 0.0006 -0.0020 0.0212 ( 50.77%) 0.7125* C 2 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) -0.0001 0.6131 -0.0079 0.0007 0.0000 0.0000 0.0575 0.0311 -0.7869 -0.0164 0.0000 0.0000 -0.0020 -0.0010 0.0179 2. (1.76874) BD ( 2) C 1 - C 2 ( 51.88%) 0.7202* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0054 0.0000 0.0000 0.0000 0.0000 -0.0016 0.0185 0.0000 0.0000 0.0000 ( 48.12%) 0.6937* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0213 0.0000 0.0000 0.0000 0.0000 -0.0031 -0.0171 0.0000 0.0000 0.0000 3. (1.98421) BD ( 1) C 1 - H 6 ( 59.41%) 0.7708* C 1 s( 25.40%)p 2.93( 74.55%)d 0.00( 0.05%) 0.0003 -0.5040 0.0051 0.0025 0.0000 0.0000 -0.7905 0.0002 0.3470 0.0088 0.0000 0.0000 0.0111 0.0178 0.0070 ( 40.59%) 0.6371* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0005 0.0000 0.0191 -0.0100 4. (1.96998) BD ( 1) C 1 - B 12 ( 66.70%) 0.8167* C 1 s( 42.00%)p 1.38( 57.99%)d 0.00( 0.01%) 0.0000 -0.6479 -0.0159 -0.0012 0.0000 0.0000 0.6117 -0.0293 0.4525 0.0090 0.0000 0.0000 -0.0059 0.0070 0.0007 ( 33.30%) 0.5771* B 12 s( 33.40%)p 1.99( 66.52%)d 0.00( 0.08%) 0.0000 -0.5779 0.0059 -0.0048 0.0000 0.0000 -0.7056 -0.0393 -0.4070 0.0096 0.0000 0.0000 -0.0230 0.0156 0.0005 5. (1.97969) BD ( 1) C 2 - C 3 ( 49.96%) 0.7068* C 2 s( 35.53%)p 1.81( 64.43%)d 0.00( 0.04%) -0.0001 0.5960 -0.0075 0.0006 0.0000 0.0000 -0.6872 -0.0034 0.4135 0.0325 0.0000 0.0000 -0.0146 -0.0133 -0.0016 ( 50.04%) 0.7074* C 3 s( 35.87%)p 1.79( 64.10%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 0.0000 0.0000 0.7062 0.0327 -0.3754 0.0141 0.0000 0.0000 -0.0137 -0.0131 -0.0014 6. (1.98568) BD ( 1) C 2 - H 7 ( 59.32%) 0.7702* C 2 s( 26.85%)p 2.72( 73.10%)d 0.00( 0.05%) -0.0003 0.5180 0.0134 -0.0012 0.0000 0.0000 0.7230 -0.0089 0.4562 -0.0100 0.0000 0.0000 0.0177 -0.0131 -0.0005 ( 40.68%) 0.6378* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0026 0.0000 -0.0187 -0.0116 7. (1.97969) BD ( 1) C 3 - C 4 ( 50.04%) 0.7074* C 3 s( 35.87%)p 1.79( 64.10%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 0.0000 0.0000 -0.7062 -0.0327 -0.3754 0.0141 0.0000 0.0000 0.0137 -0.0131 -0.0014 ( 49.96%) 0.7068* C 4 s( 35.53%)p 1.81( 64.43%)d 0.00( 0.04%) -0.0001 0.5960 -0.0075 0.0006 0.0000 0.0000 0.6872 0.0034 0.4135 0.0325 0.0000 0.0000 0.0146 -0.0133 -0.0016 8. (1.98505) BD ( 1) C 3 - H 8 ( 59.44%) 0.7710* C 3 s( 28.24%)p 2.54( 71.72%)d 0.00( 0.04%) -0.0004 0.5312 0.0116 -0.0020 0.0000 0.0000 0.0000 0.0000 0.8468 -0.0076 0.0000 0.0000 0.0000 -0.0006 0.0210 ( 40.56%) 0.6368* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0011 0.0000 0.0000 -0.0217 9. (1.98271) BD ( 1) C 4 - C 5 ( 50.77%) 0.7125* C 4 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) -0.0001 0.6131 -0.0079 0.0007 0.0000 0.0000 -0.0575 -0.0311 -0.7869 -0.0164 0.0000 0.0000 0.0020 -0.0010 0.0179 ( 49.23%) 0.7017* C 5 s( 32.50%)p 2.08( 67.45%)d 0.00( 0.05%) 0.0000 0.5698 -0.0200 0.0010 0.0000 0.0000 0.0028 -0.0270 0.8201 0.0353 0.0000 0.0000 -0.0006 -0.0020 0.0212 10. (1.76874) BD ( 2) C 4 - C 5 ( 48.12%) 0.6937* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0213 0.0000 0.0000 0.0000 0.0000 0.0031 -0.0171 0.0000 0.0000 0.0000 ( 51.88%) 0.7202* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0016 0.0185 0.0000 0.0000 0.0000 11. (1.98568) BD ( 1) C 4 - H 9 ( 59.32%) 0.7702* C 4 s( 26.85%)p 2.72( 73.10%)d 0.00( 0.05%) 0.0003 -0.5180 -0.0134 0.0012 0.0000 0.0000 0.7230 -0.0089 -0.4562 0.0100 0.0000 0.0000 0.0177 0.0131 0.0005 ( 40.68%) 0.6378* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0026 0.0000 -0.0187 0.0116 12. (1.98421) BD ( 1) C 5 - H 10 ( 59.41%) 0.7708* C 5 s( 25.40%)p 2.93( 74.55%)d 0.00( 0.05%) 0.0003 -0.5040 0.0051 0.0025 0.0000 0.0000 0.7905 -0.0002 0.3470 0.0088 0.0000 0.0000 -0.0111 0.0178 0.0070 ( 40.59%) 0.6371* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0005 0.0000 -0.0191 -0.0100 13. (1.96998) BD ( 1) C 5 - B 12 ( 66.70%) 0.8167* C 5 s( 42.00%)p 1.38( 57.99%)d 0.00( 0.01%) 0.0000 0.6479 0.0159 0.0012 0.0000 0.0000 0.6117 -0.0293 -0.4525 -0.0090 0.0000 0.0000 -0.0059 -0.0070 -0.0007 ( 33.30%) 0.5771* B 12 s( 33.40%)p 1.99( 66.52%)d 0.00( 0.08%) 0.0000 0.5779 -0.0059 0.0048 0.0000 0.0000 -0.7056 -0.0393 0.4070 -0.0096 0.0000 0.0000 -0.0230 -0.0156 -0.0005 14. (1.98608) BD ( 1) H 11 - B 12 ( 55.09%) 0.7422* H 11 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0001 0.0000 0.0000 0.0180 ( 44.91%) 0.6702* B 12 s( 33.17%)p 2.01( 66.78%)d 0.00( 0.06%) -0.0005 0.5758 0.0069 -0.0060 0.0000 0.0000 0.0000 0.0000 -0.8172 0.0016 0.0000 0.0000 0.0000 0.0016 0.0237 15. (1.99902) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99910) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99907) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99910) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99902) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99907) CR ( 1) B 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.14703) LP ( 1) C 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0282 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0088 0.0000 0.0000 0.0000 22. (0.57241) LP*( 1) B 12 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0535 0.0000 0.0000 0.0000 0.0000 0.0000 0.0199 0.0000 0.0000 0.0000 23. (0.00345) RY*( 1) C 1 s( 0.47%)p99.99( 94.05%)d11.55( 5.48%) 0.0000 -0.0331 0.0603 0.0029 0.0000 0.0000 0.0221 0.9659 -0.0123 0.0834 0.0000 0.0000 0.2204 0.0522 0.0587 24. (0.00206) RY*( 2) C 1 s( 1.84%)p51.85( 95.26%)d 1.58( 2.90%) 0.0000 0.0086 0.1318 -0.0302 0.0000 0.0000 0.0033 0.0502 0.0342 -0.9741 0.0000 0.0000 0.0599 0.0842 0.1355 25. (0.00089) RY*( 3) C 1 s( 0.00%)p 1.00( 70.10%)d 0.43( 29.90%) 0.0000 0.0000 0.0000 0.0000 -0.0052 0.8373 0.0000 0.0000 0.0000 0.0000 0.1117 0.5352 0.0000 0.0000 0.0000 26. (0.00017) RY*( 4) C 1 s( 88.54%)p 0.01( 0.65%)d 0.12( 10.81%) 0.0000 0.0008 0.9311 -0.1358 0.0000 0.0000 0.0073 -0.0032 0.0233 0.0768 0.0000 0.0000 -0.1678 -0.2187 -0.1791 27. (0.00006) RY*( 5) C 1 s( 0.00%)p 1.00( 15.93%)d 5.28( 84.07%) 28. (0.00006) RY*( 6) C 1 s( 1.03%)p 1.46( 1.50%)d94.81( 97.47%) 29. (0.00001) RY*( 7) C 1 s( 3.50%)p 0.32( 1.13%)d27.25( 95.37%) 30. (0.00001) RY*( 8) C 1 s( 4.94%)p 1.49( 7.38%)d17.74( 87.68%) 31. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 14.00%)d 6.14( 86.00%) 32. (0.00001) RY*(10) C 1 s( 99.76%)p 0.00( 0.04%)d 0.00( 0.19%) 33. (0.00520) RY*( 1) C 2 s( 0.03%)p99.99( 91.92%)d99.99( 8.05%) 0.0000 0.0120 -0.0070 -0.0079 0.0000 0.0000 -0.0191 -0.8879 -0.0212 -0.3606 0.0000 0.0000 0.2690 -0.0752 -0.0500 34. (0.00313) RY*( 2) C 2 s( 0.18%)p99.99( 97.82%)d11.39( 2.01%) 0.0000 0.0009 0.0408 -0.0098 0.0000 0.0000 0.0252 -0.3690 -0.0292 0.9168 0.0000 0.0000 0.0511 0.0682 0.1132 35. (0.00098) RY*( 3) C 2 s( 0.00%)p 1.00( 2.51%)d38.81( 97.49%) 0.0000 0.0000 0.0000 0.0000 0.0166 0.1576 0.0000 0.0000 0.0000 0.0000 -0.4825 0.8614 0.0000 0.0000 0.0000 36. (0.00045) RY*( 4) C 2 s( 0.00%)p 1.00( 87.11%)d 0.15( 12.89%) 0.0000 0.0000 0.0000 0.0000 0.0143 0.9332 0.0000 0.0000 0.0000 0.0000 -0.2120 -0.2898 0.0000 0.0000 0.0000 37. (0.00030) RY*( 5) C 2 s( 86.27%)p 0.01( 1.01%)d 0.15( 12.72%) 0.0000 0.0021 0.9226 0.1071 0.0000 0.0000 -0.0215 0.0856 -0.0025 -0.0484 0.0000 0.0000 0.3035 0.1232 0.1411 38. (0.00013) RY*( 6) C 2 s( 11.09%)p 0.19( 2.09%)d 7.83( 86.83%) 0.0000 0.0034 0.3302 0.0427 0.0000 0.0000 0.0101 -0.1203 -0.0206 0.0766 0.0000 0.0000 -0.5094 -0.3308 -0.7066 39. (0.00005) RY*( 7) C 2 s( 64.79%)p 0.00( 0.02%)d 0.54( 35.19%) 40. (0.00001) RY*( 8) C 2 s( 12.72%)p 0.40( 5.05%)d 6.47( 82.24%) 41. (0.00001) RY*( 9) C 2 s( 24.95%)p 0.09( 2.20%)d 2.92( 72.85%) 42. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00( 10.41%)d 8.60( 89.59%) 43. (0.00435) RY*( 1) C 3 s( 0.02%)p99.99( 93.02%)d99.99( 6.97%) 0.0000 0.0118 -0.0027 0.0033 0.0000 0.0000 0.0000 0.0000 -0.0219 -0.9642 0.0000 0.0000 0.0000 0.1018 0.2435 44. (0.00250) RY*( 2) C 3 s( 0.00%)p 1.00( 97.79%)d 0.02( 2.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0429 0.9880 0.0000 0.0000 0.0000 0.0000 0.1487 0.0000 0.0000 45. (0.00126) RY*( 3) C 3 s( 0.00%)p 1.00( 93.96%)d 0.06( 6.04%) 0.0000 0.0000 0.0000 0.0000 0.0252 0.9690 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2457 0.0000 0.0000 0.0000 46. (0.00052) RY*( 4) C 3 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 1.0000 0.0000 0.0000 0.0000 0.0000 47. (0.00036) RY*( 5) C 3 s( 98.75%)p 0.00( 0.10%)d 0.01( 1.15%) 0.0000 0.0014 0.9864 0.1203 0.0000 0.0000 0.0000 0.0000 -0.0165 0.0268 0.0000 0.0000 0.0000 0.0209 0.1052 48. (0.00012) RY*( 6) C 3 s( 0.00%)p 1.00( 2.25%)d43.46( 97.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0261 -0.1477 0.0000 0.0000 0.0000 0.0000 0.9887 0.0000 0.0000 49. (0.00005) RY*( 7) C 3 s( 58.54%)p 0.00( 0.07%)d 0.71( 41.39%) 50. (0.00001) RY*( 8) C 3 s( 39.83%)p 0.02( 0.62%)d 1.50( 59.55%) 51. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 6.05%)d15.54( 93.95%) 52. (0.00001) RY*(10) C 3 s( 2.89%)p 2.16( 6.24%)d31.46( 90.87%) 53. (0.00520) RY*( 1) C 4 s( 0.03%)p99.99( 91.92%)d99.99( 8.05%) 0.0000 0.0120 -0.0070 -0.0079 0.0000 0.0000 0.0191 0.8879 -0.0212 -0.3606 0.0000 0.0000 -0.2690 -0.0752 -0.0500 54. (0.00313) RY*( 2) C 4 s( 0.18%)p99.99( 97.82%)d11.39( 2.01%) 0.0000 0.0009 0.0408 -0.0098 0.0000 0.0000 -0.0252 0.3690 -0.0292 0.9168 0.0000 0.0000 -0.0511 0.0682 0.1132 55. (0.00098) RY*( 3) C 4 s( 0.00%)p 1.00( 2.51%)d38.81( 97.49%) 0.0000 0.0000 0.0000 0.0000 0.0166 0.1576 0.0000 0.0000 0.0000 0.0000 0.4825 0.8614 0.0000 0.0000 0.0000 56. (0.00045) RY*( 4) C 4 s( 0.00%)p 1.00( 87.11%)d 0.15( 12.89%) 0.0000 0.0000 0.0000 0.0000 0.0143 0.9332 0.0000 0.0000 0.0000 0.0000 0.2120 -0.2898 0.0000 0.0000 0.0000 57. (0.00030) RY*( 5) C 4 s( 86.27%)p 0.01( 1.01%)d 0.15( 12.72%) 0.0000 0.0021 0.9226 0.1071 0.0000 0.0000 0.0215 -0.0856 -0.0025 -0.0484 0.0000 0.0000 -0.3035 0.1232 0.1411 58. (0.00013) RY*( 6) C 4 s( 11.09%)p 0.19( 2.09%)d 7.83( 86.83%) 0.0000 0.0034 0.3302 0.0427 0.0000 0.0000 -0.0101 0.1203 -0.0206 0.0766 0.0000 0.0000 0.5094 -0.3308 -0.7066 59. (0.00005) RY*( 7) C 4 s( 64.79%)p 0.00( 0.02%)d 0.54( 35.19%) 60. (0.00001) RY*( 8) C 4 s( 12.72%)p 0.40( 5.05%)d 6.47( 82.24%) 61. (0.00001) RY*( 9) C 4 s( 24.95%)p 0.09( 2.20%)d 2.92( 72.85%) 62. (0.00000) RY*(10) C 4 s( 0.00%)p 1.00( 10.41%)d 8.60( 89.59%) 63. (0.00345) RY*( 1) C 5 s( 0.47%)p99.99( 94.05%)d11.55( 5.48%) 0.0000 -0.0331 0.0603 0.0029 0.0000 0.0000 -0.0221 -0.9659 -0.0123 0.0834 0.0000 0.0000 -0.2204 0.0522 0.0587 64. (0.00206) RY*( 2) C 5 s( 1.84%)p51.85( 95.26%)d 1.58( 2.90%) 0.0000 0.0086 0.1318 -0.0302 0.0000 0.0000 -0.0033 -0.0502 0.0342 -0.9741 0.0000 0.0000 -0.0599 0.0842 0.1355 65. (0.00089) RY*( 3) C 5 s( 0.00%)p 1.00( 70.10%)d 0.43( 29.90%) 0.0000 0.0000 0.0000 0.0000 -0.0052 0.8373 0.0000 0.0000 0.0000 0.0000 -0.1117 0.5352 0.0000 0.0000 0.0000 66. (0.00017) RY*( 4) C 5 s( 88.54%)p 0.01( 0.65%)d 0.12( 10.81%) 0.0000 0.0008 0.9311 -0.1358 0.0000 0.0000 -0.0073 0.0032 0.0233 0.0768 0.0000 0.0000 0.1678 -0.2187 -0.1791 67. (0.00006) RY*( 5) C 5 s( 0.00%)p 1.00( 15.93%)d 5.28( 84.07%) 68. (0.00006) RY*( 6) C 5 s( 1.03%)p 1.46( 1.50%)d94.81( 97.47%) 69. (0.00001) RY*( 7) C 5 s( 3.50%)p 0.32( 1.13%)d27.25( 95.37%) 70. (0.00001) RY*( 8) C 5 s( 4.94%)p 1.49( 7.38%)d17.74( 87.68%) 71. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 14.00%)d 6.14( 86.00%) 72. (0.00001) RY*(10) C 5 s( 99.76%)p 0.00( 0.04%)d 0.00( 0.19%) 73. (0.00144) RY*( 1) H 6 s( 99.27%)p 0.01( 0.73%) -0.0017 0.9963 0.0000 -0.0793 -0.0321 74. (0.00019) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 75. (0.00016) RY*( 3) H 6 s( 0.45%)p99.99( 99.55%) 0.0006 0.0668 0.0000 0.4857 0.8716 76. (0.00001) RY*( 4) H 6 s( 0.33%)p99.99( 99.67%) 77. (0.00198) RY*( 1) H 7 s( 99.98%)p 0.00( 0.02%) -0.0029 0.9999 0.0000 -0.0035 -0.0149 78. (0.00017) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 79. (0.00007) RY*( 3) H 7 s( 0.01%)p99.99( 99.99%) 80. (0.00001) RY*( 4) H 7 s( 0.06%)p99.99( 99.94%) 81. (0.00131) RY*( 1) H 8 s( 99.96%)p 0.00( 0.04%) -0.0015 0.9998 0.0000 0.0000 -0.0207 82. (0.00021) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 83. (0.00008) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 84. (0.00001) RY*( 4) H 8 s( 0.09%)p99.99( 99.91%) 85. (0.00198) RY*( 1) H 9 s( 99.98%)p 0.00( 0.02%) -0.0029 0.9999 0.0000 0.0035 -0.0149 86. (0.00017) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 87. (0.00007) RY*( 3) H 9 s( 0.01%)p99.99( 99.99%) 88. (0.00001) RY*( 4) H 9 s( 0.06%)p99.99( 99.94%) 89. (0.00144) RY*( 1) H 10 s( 99.27%)p 0.01( 0.73%) -0.0017 0.9963 0.0000 0.0793 -0.0321 90. (0.00019) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 91. (0.00016) RY*( 3) H 10 s( 0.45%)p99.99( 99.55%) 0.0006 0.0668 0.0000 -0.4857 0.8716 92. (0.00001) RY*( 4) H 10 s( 0.33%)p99.99( 99.67%) 93. (0.00012) RY*( 1) H 11 s( 99.90%)p 0.00( 0.10%) -0.0007 0.9995 0.0000 0.0000 0.0311 94. (0.00004) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 95. (0.00001) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 96. (0.00001) RY*( 4) H 11 s( 0.13%)p99.99( 99.87%) 97. (0.00330) RY*( 1) B 12 s( 3.33%)p27.21( 90.56%)d 1.84( 6.11%) 0.0000 -0.0078 0.1737 0.0553 0.0000 0.0000 0.0000 0.0000 -0.0132 -0.9515 0.0000 0.0000 0.0000 -0.0898 -0.2303 98. (0.00207) RY*( 2) B 12 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0536 0.9968 0.0000 0.0000 0.0000 0.0000 -0.0599 0.0000 0.0000 99. (0.00025) RY*( 3) B 12 s( 93.38%)p 0.02( 1.65%)d 0.05( 4.97%) 0.0000 0.0027 0.9121 0.3191 0.0000 0.0000 0.0000 0.0000 0.0132 0.1278 0.0000 0.0000 0.0000 0.1151 0.1908 100. (0.00022) RY*( 4) B 12 s( 0.00%)p 1.00( 85.74%)d 0.17( 14.26%) 0.0000 0.0000 0.0000 0.0000 0.0421 0.9250 0.0000 0.0000 0.0000 0.0000 0.0000 0.3777 0.0000 0.0000 0.0000 101. (0.00022) RY*( 5) B 12 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 1.0000 0.0000 0.0000 0.0000 0.0000 102. (0.00013) RY*( 6) B 12 s( 94.11%)p 0.00( 0.02%)d 0.06( 5.87%) 0.0000 0.0025 -0.3180 0.9165 0.0000 0.0000 0.0000 0.0000 -0.0113 0.0103 0.0000 0.0000 0.0000 0.1985 -0.1388 103. (0.00008) RY*( 7) B 12 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 104. (0.00001) RY*( 8) B 12 s( 4.91%)p 0.25( 1.24%)d19.12( 93.85%) 105. (0.00001) RY*( 9) B 12 s( 4.31%)p 1.53( 6.59%)d20.69( 89.10%) 106. (0.00000) RY*(10) B 12 s( 0.00%)p 1.00( 14.30%)d 5.99( 85.70%) 107. (0.01821) BD*( 1) C 1 - C 2 ( 50.77%) 0.7125* C 1 s( 32.50%)p 2.08( 67.45%)d 0.00( 0.05%) 0.0000 0.5698 -0.0200 0.0010 0.0000 0.0000 -0.0028 0.0270 0.8201 0.0353 0.0000 0.0000 0.0006 -0.0020 0.0212 ( 49.23%) -0.7017* C 2 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) -0.0001 0.6131 -0.0079 0.0007 0.0000 0.0000 0.0575 0.0311 -0.7869 -0.0164 0.0000 0.0000 -0.0020 -0.0010 0.0179 108. (0.36758) BD*( 2) C 1 - C 2 ( 48.12%) 0.6937* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 -0.9998 0.0054 0.0000 0.0000 0.0000 0.0000 0.0016 -0.0185 0.0000 0.0000 0.0000 ( 51.88%) -0.7202* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 -0.9996 0.0213 0.0000 0.0000 0.0000 0.0000 0.0031 0.0171 0.0000 0.0000 0.0000 109. (0.01519) BD*( 1) C 1 - H 6 ( 40.59%) 0.6371* C 1 s( 25.40%)p 2.93( 74.55%)d 0.00( 0.05%) -0.0003 0.5040 -0.0051 -0.0025 0.0000 0.0000 0.7905 -0.0002 -0.3470 -0.0088 0.0000 0.0000 -0.0111 -0.0178 -0.0070 ( 59.41%) -0.7708* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0005 0.0000 -0.0191 0.0100 110. (0.01031) BD*( 1) C 1 - B 12 ( 33.30%) 0.5771* C 1 s( 42.00%)p 1.38( 57.99%)d 0.00( 0.01%) 0.0000 0.6479 0.0159 0.0012 0.0000 0.0000 -0.6117 0.0293 -0.4525 -0.0090 0.0000 0.0000 0.0059 -0.0070 -0.0007 ( 66.70%) -0.8167* B 12 s( 33.40%)p 1.99( 66.52%)d 0.00( 0.08%) 0.0000 0.5779 -0.0059 0.0048 0.0000 0.0000 0.7056 0.0393 0.4070 -0.0096 0.0000 0.0000 0.0230 -0.0156 -0.0005 111. (0.01838) BD*( 1) C 2 - C 3 ( 50.04%) 0.7074* C 2 s( 35.53%)p 1.81( 64.43%)d 0.00( 0.04%) -0.0001 0.5960 -0.0075 0.0006 0.0000 0.0000 -0.6872 -0.0034 0.4135 0.0325 0.0000 0.0000 -0.0146 -0.0133 -0.0016 ( 49.96%) -0.7068* C 3 s( 35.87%)p 1.79( 64.10%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 0.0000 0.0000 0.7062 0.0327 -0.3754 0.0141 0.0000 0.0000 -0.0137 -0.0131 -0.0014 112. (0.01842) BD*( 1) C 2 - H 7 ( 40.68%) 0.6378* C 2 s( 26.85%)p 2.72( 73.10%)d 0.00( 0.05%) 0.0003 -0.5180 -0.0134 0.0012 0.0000 0.0000 -0.7230 0.0089 -0.4562 0.0100 0.0000 0.0000 -0.0177 0.0131 0.0005 ( 59.32%) -0.7702* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0026 0.0000 0.0187 0.0116 113. (0.01838) BD*( 1) C 3 - C 4 ( 49.96%) 0.7068* C 3 s( 35.87%)p 1.79( 64.10%)d 0.00( 0.04%) 0.0001 -0.5989 0.0072 -0.0010 0.0000 0.0000 0.7062 0.0327 0.3754 -0.0141 0.0000 0.0000 -0.0137 0.0131 0.0014 ( 50.04%) -0.7074* C 4 s( 35.53%)p 1.81( 64.43%)d 0.00( 0.04%) 0.0001 -0.5960 0.0075 -0.0006 0.0000 0.0000 -0.6872 -0.0034 -0.4135 -0.0325 0.0000 0.0000 -0.0146 0.0133 0.0016 114. (0.01273) BD*( 1) C 3 - H 8 ( 40.56%) 0.6368* C 3 s( 28.24%)p 2.54( 71.72%)d 0.00( 0.04%) 0.0004 -0.5312 -0.0116 0.0020 0.0000 0.0000 0.0000 0.0000 -0.8468 0.0076 0.0000 0.0000 0.0000 0.0006 -0.0210 ( 59.44%) -0.7710* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0011 0.0000 0.0000 0.0217 115. (0.01821) BD*( 1) C 4 - C 5 ( 49.23%) 0.7017* C 4 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) 0.0001 -0.6131 0.0079 -0.0007 0.0000 0.0000 0.0575 0.0311 0.7869 0.0164 0.0000 0.0000 -0.0020 0.0010 -0.0179 ( 50.77%) -0.7125* C 5 s( 32.50%)p 2.08( 67.45%)d 0.00( 0.05%) 0.0000 -0.5698 0.0200 -0.0010 0.0000 0.0000 -0.0028 0.0270 -0.8201 -0.0353 0.0000 0.0000 0.0006 0.0020 -0.0212 116. (0.36758) BD*( 2) C 4 - C 5 ( 51.88%) 0.7202* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0213 0.0000 0.0000 0.0000 0.0000 0.0031 -0.0171 0.0000 0.0000 0.0000 ( 48.12%) -0.6937* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0016 0.0185 0.0000 0.0000 0.0000 117. (0.01842) BD*( 1) C 4 - H 9 ( 40.68%) 0.6378* C 4 s( 26.85%)p 2.72( 73.10%)d 0.00( 0.05%) -0.0003 0.5180 0.0134 -0.0012 0.0000 0.0000 -0.7230 0.0089 0.4562 -0.0100 0.0000 0.0000 -0.0177 -0.0131 -0.0005 ( 59.32%) -0.7702* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0026 0.0000 0.0187 -0.0116 118. (0.01519) BD*( 1) C 5 - H 10 ( 40.59%) 0.6371* C 5 s( 25.40%)p 2.93( 74.55%)d 0.00( 0.05%) -0.0003 0.5040 -0.0051 -0.0025 0.0000 0.0000 -0.7905 0.0002 -0.3470 -0.0088 0.0000 0.0000 0.0111 -0.0178 -0.0070 ( 59.41%) -0.7708* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0005 0.0000 0.0191 0.0100 119. (0.01031) BD*( 1) C 5 - B 12 ( 33.30%) 0.5771* C 5 s( 42.00%)p 1.38( 57.99%)d 0.00( 0.01%) 0.0000 -0.6479 -0.0159 -0.0012 0.0000 0.0000 -0.6117 0.0293 0.4525 0.0090 0.0000 0.0000 0.0059 0.0070 0.0007 ( 66.70%) -0.8167* B 12 s( 33.40%)p 1.99( 66.52%)d 0.00( 0.08%) 0.0000 -0.5779 0.0059 -0.0048 0.0000 0.0000 0.7056 0.0393 -0.4070 0.0096 0.0000 0.0000 0.0230 0.0156 0.0005 120. (0.00489) BD*( 1) H 11 - B 12 ( 44.91%) 0.6702* H 11 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0001 0.0000 0.0000 -0.0180 ( 55.09%) -0.7422* B 12 s( 33.17%)p 2.01( 66.78%)d 0.00( 0.06%) 0.0005 -0.5758 -0.0069 0.0060 0.0000 0.0000 0.0000 0.0000 0.8172 -0.0016 0.0000 0.0000 0.0000 -0.0016 -0.0237 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 ======================================================================================== 1. BD ( 1) C 1 - C 2 2.4 270.0 1.6 90.0 4.0 173.7 90.0 3.9 2. BD ( 2) C 1 - C 2 2.4 270.0 90.0 0.0 90.0 90.0 0.0 90.0 4. BD ( 1) C 1 - B 12 122.4 270.0 128.4 270.0 5.9 61.9 90.0 4.4 5. BD ( 1) C 2 - C 3 60.2 270.0 57.1 270.0 3.1 116.1 90.0 3.7 7. BD ( 1) C 3 - C 4 119.8 270.0 116.1 270.0 3.7 57.1 90.0 3.1 9. BD ( 1) C 4 - C 5 177.6 270.0 173.7 270.0 3.9 1.6 270.0 4.0 10. BD ( 2) C 4 - C 5 177.6 270.0 90.0 0.0 90.0 90.0 0.0 90.0 13. BD ( 1) C 5 - B 12 122.4 90.0 128.4 90.0 5.9 61.9 270.0 4.4 21. LP ( 1) C 3 -- -- 90.0 0.0 -- -- -- -- 22. LP*( 1) B 12 -- -- 90.0 0.0 -- -- -- -- 108. BD*( 2) C 1 - C 2 2.4 270.0 90.0 0.0 90.0 90.0 0.0 90.0 116. BD*( 2) C 4 - C 5 177.6 270.0 90.0 0.0 90.0 90.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 43. RY*( 1) C 3 0.63 1.92 0.031 1. BD ( 1) C 1 - C 2 / 44. RY*( 2) C 3 1.30 1.38 0.038 1. BD ( 1) C 1 - C 2 / 98. RY*( 2) B 12 0.81 1.11 0.027 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - H 6 0.89 1.12 0.028 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 1 - B 12 3.47 1.21 0.058 1. BD ( 1) C 1 - C 2 /111. BD*( 1) C 2 - C 3 3.32 1.25 0.057 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - H 7 1.32 1.11 0.034 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 3 - H 8 2.33 1.11 0.045 1. BD ( 1) C 1 - C 2 /120. BD*( 1) H 11 - B 12 1.12 1.16 0.032 2. BD ( 2) C 1 - C 2 / 21. LP ( 1) C 3 37.20 0.13 0.083 2. BD ( 2) C 1 - C 2 / 22. LP*( 1) B 12 24.26 0.25 0.077 2. BD ( 2) C 1 - C 2 / 45. RY*( 3) C 3 1.40 0.91 0.034 2. BD ( 2) C 1 - C 2 /100. RY*( 4) B 12 0.87 0.85 0.026 2. BD ( 2) C 1 - C 2 /108. BD*( 2) C 1 - C 2 0.70 0.28 0.013 3. BD ( 1) C 1 - H 6 / 33. RY*( 1) C 2 1.07 1.71 0.038 3. BD ( 1) C 1 - H 6 / 97. RY*( 1) B 12 0.54 1.20 0.023 3. BD ( 1) C 1 - H 6 /107. BD*( 1) C 1 - C 2 0.51 1.09 0.021 3. BD ( 1) C 1 - H 6 /110. BD*( 1) C 1 - B 12 1.32 1.03 0.033 3. BD ( 1) C 1 - H 6 /111. BD*( 1) C 2 - C 3 4.47 1.07 0.062 3. BD ( 1) C 1 - H 6 /119. BD*( 1) C 5 - B 12 0.94 1.03 0.028 4. BD ( 1) C 1 - B 12 / 33. RY*( 1) C 2 1.20 1.74 0.041 4. BD ( 1) C 1 - B 12 / 34. RY*( 2) C 2 1.20 1.25 0.035 4. BD ( 1) C 1 - B 12 / 64. RY*( 2) C 5 0.83 1.39 0.031 4. BD ( 1) C 1 - B 12 / 73. RY*( 1) H 6 0.86 1.15 0.028 4. BD ( 1) C 1 - B 12 /107. BD*( 1) C 1 - C 2 4.65 1.12 0.065 4. BD ( 1) C 1 - B 12 /109. BD*( 1) C 1 - H 6 1.94 0.98 0.039 4. BD ( 1) C 1 - B 12 /112. BD*( 1) C 2 - H 7 4.26 0.96 0.057 4. BD ( 1) C 1 - B 12 /118. BD*( 1) C 5 - H 10 3.12 0.98 0.049 4. BD ( 1) C 1 - B 12 /119. BD*( 1) C 5 - B 12 0.57 1.06 0.022 5. BD ( 1) C 2 - C 3 / 23. RY*( 1) C 1 1.40 1.94 0.047 5. BD ( 1) C 2 - C 3 / 54. RY*( 2) C 4 1.77 1.40 0.045 5. BD ( 1) C 2 - C 3 /107. BD*( 1) C 1 - C 2 3.21 1.27 0.057 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 1 - H 6 1.97 1.13 0.042 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 7 0.88 1.11 0.028 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - C 4 2.90 1.25 0.054 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - H 8 1.18 1.12 0.032 5. BD ( 1) C 2 - C 3 /117. BD*( 1) C 4 - H 9 2.23 1.11 0.044 6. BD ( 1) C 2 - H 7 / 23. RY*( 1) C 1 0.90 1.78 0.036 6. BD ( 1) C 2 - H 7 / 43. RY*( 1) C 3 1.04 1.77 0.038 6. BD ( 1) C 2 - H 7 /107. BD*( 1) C 1 - C 2 0.60 1.12 0.023 6. BD ( 1) C 2 - H 7 /110. BD*( 1) C 1 - B 12 2.75 1.06 0.048 6. BD ( 1) C 2 - H 7 /113. BD*( 1) C 3 - C 4 3.68 1.09 0.057 7. BD ( 1) C 3 - C 4 / 34. RY*( 2) C 2 1.77 1.40 0.045 7. BD ( 1) C 3 - C 4 / 63. RY*( 1) C 5 1.40 1.94 0.047 7. BD ( 1) C 3 - C 4 /111. BD*( 1) C 2 - C 3 2.90 1.25 0.054 7. BD ( 1) C 3 - C 4 /112. BD*( 1) C 2 - H 7 2.23 1.11 0.044 7. BD ( 1) C 3 - C 4 /114. BD*( 1) C 3 - H 8 1.18 1.12 0.032 7. BD ( 1) C 3 - C 4 /115. BD*( 1) C 4 - C 5 3.21 1.27 0.057 7. BD ( 1) C 3 - C 4 /117. BD*( 1) C 4 - H 9 0.88 1.11 0.028 7. BD ( 1) C 3 - C 4 /118. BD*( 1) C 5 - H 10 1.97 1.13 0.042 8. BD ( 1) C 3 - H 8 / 33. RY*( 1) C 2 1.08 1.74 0.039 8. BD ( 1) C 3 - H 8 / 53. RY*( 1) C 4 1.08 1.74 0.039 8. BD ( 1) C 3 - H 8 /107. BD*( 1) C 1 - C 2 3.37 1.12 0.055 8. BD ( 1) C 3 - H 8 /111. BD*( 1) C 2 - C 3 0.65 1.10 0.024 8. BD ( 1) C 3 - H 8 /113. BD*( 1) C 3 - C 4 0.65 1.10 0.024 8. BD ( 1) C 3 - H 8 /115. BD*( 1) C 4 - C 5 3.37 1.12 0.055 9. BD ( 1) C 4 - C 5 / 43. RY*( 1) C 3 0.63 1.92 0.031 9. BD ( 1) C 4 - C 5 / 44. RY*( 2) C 3 1.30 1.38 0.038 9. BD ( 1) C 4 - C 5 / 98. RY*( 2) B 12 0.81 1.11 0.027 9. BD ( 1) C 4 - C 5 /113. BD*( 1) C 3 - C 4 3.32 1.25 0.057 9. BD ( 1) C 4 - C 5 /114. BD*( 1) C 3 - H 8 2.33 1.11 0.045 9. BD ( 1) C 4 - C 5 /117. BD*( 1) C 4 - H 9 1.32 1.11 0.034 9. BD ( 1) C 4 - C 5 /118. BD*( 1) C 5 - H 10 0.89 1.12 0.028 9. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - B 12 3.47 1.21 0.058 9. BD ( 1) C 4 - C 5 /120. BD*( 1) H 11 - B 12 1.12 1.16 0.032 10. BD ( 2) C 4 - C 5 / 21. LP ( 1) C 3 37.20 0.13 0.083 10. BD ( 2) C 4 - C 5 / 22. LP*( 1) B 12 24.26 0.25 0.077 10. BD ( 2) C 4 - C 5 / 45. RY*( 3) C 3 1.40 0.91 0.034 10. BD ( 2) C 4 - C 5 /100. RY*( 4) B 12 0.87 0.85 0.026 10. BD ( 2) C 4 - C 5 /116. BD*( 2) C 4 - C 5 0.70 0.28 0.013 11. BD ( 1) C 4 - H 9 / 43. RY*( 1) C 3 1.04 1.77 0.038 11. BD ( 1) C 4 - H 9 / 63. RY*( 1) C 5 0.90 1.78 0.036 11. BD ( 1) C 4 - H 9 /111. BD*( 1) C 2 - C 3 3.68 1.09 0.057 11. BD ( 1) C 4 - H 9 /115. BD*( 1) C 4 - C 5 0.60 1.12 0.023 11. BD ( 1) C 4 - H 9 /119. BD*( 1) C 5 - B 12 2.75 1.06 0.048 12. BD ( 1) C 5 - H 10 / 53. RY*( 1) C 4 1.07 1.71 0.038 12. BD ( 1) C 5 - H 10 / 97. RY*( 1) B 12 0.54 1.20 0.023 12. BD ( 1) C 5 - H 10 /110. BD*( 1) C 1 - B 12 0.94 1.03 0.028 12. BD ( 1) C 5 - H 10 /113. BD*( 1) C 3 - C 4 4.47 1.07 0.062 12. BD ( 1) C 5 - H 10 /115. BD*( 1) C 4 - C 5 0.51 1.09 0.021 12. BD ( 1) C 5 - H 10 /119. BD*( 1) C 5 - B 12 1.32 1.03 0.033 13. BD ( 1) C 5 - B 12 / 24. RY*( 2) C 1 0.83 1.39 0.031 13. BD ( 1) C 5 - B 12 / 53. RY*( 1) C 4 1.20 1.74 0.041 13. BD ( 1) C 5 - B 12 / 54. RY*( 2) C 4 1.20 1.25 0.035 13. BD ( 1) C 5 - B 12 / 89. RY*( 1) H 10 0.86 1.15 0.028 13. BD ( 1) C 5 - B 12 /109. BD*( 1) C 1 - H 6 3.12 0.98 0.049 13. BD ( 1) C 5 - B 12 /110. BD*( 1) C 1 - B 12 0.57 1.06 0.022 13. BD ( 1) C 5 - B 12 /115. BD*( 1) C 4 - C 5 4.65 1.12 0.065 13. BD ( 1) C 5 - B 12 /117. BD*( 1) C 4 - H 9 4.26 0.96 0.057 13. BD ( 1) C 5 - B 12 /118. BD*( 1) C 5 - H 10 1.94 0.98 0.039 14. BD ( 1) H 11 - B 12 / 23. RY*( 1) C 1 0.82 1.64 0.033 14. BD ( 1) H 11 - B 12 / 63. RY*( 1) C 5 0.82 1.64 0.033 14. BD ( 1) H 11 - B 12 /107. BD*( 1) C 1 - C 2 2.86 0.97 0.047 14. BD ( 1) H 11 - B 12 /115. BD*( 1) C 4 - C 5 2.86 0.97 0.047 15. CR ( 1) C 1 / 34. RY*( 2) C 2 2.01 10.72 0.131 15. CR ( 1) C 1 / 97. RY*( 1) B 12 0.50 10.70 0.066 15. CR ( 1) C 1 / 98. RY*( 2) B 12 1.65 10.44 0.117 15. CR ( 1) C 1 /110. BD*( 1) C 1 - B 12 0.97 10.54 0.091 15. CR ( 1) C 1 /111. BD*( 1) C 2 - C 3 0.90 10.57 0.088 15. CR ( 1) C 1 /112. BD*( 1) C 2 - H 7 0.87 10.43 0.085 16. CR ( 1) C 2 / 24. RY*( 2) C 1 2.08 10.91 0.134 16. CR ( 1) C 2 / 44. RY*( 2) C 3 1.54 10.75 0.115 16. CR ( 1) C 2 /109. BD*( 1) C 1 - H 6 0.56 10.49 0.068 16. CR ( 1) C 2 /110. BD*( 1) C 1 - B 12 1.09 10.58 0.096 16. CR ( 1) C 2 /113. BD*( 1) C 3 - C 4 0.75 10.62 0.080 16. CR ( 1) C 2 /114. BD*( 1) C 3 - H 8 0.75 10.48 0.080 17. CR ( 1) C 3 / 33. RY*( 1) C 2 0.50 11.25 0.067 17. CR ( 1) C 3 / 34. RY*( 2) C 2 1.38 10.76 0.109 17. CR ( 1) C 3 / 37. RY*( 5) C 2 0.62 11.24 0.075 17. CR ( 1) C 3 / 53. RY*( 1) C 4 0.50 11.25 0.067 17. CR ( 1) C 3 / 54. RY*( 2) C 4 1.38 10.76 0.109 17. CR ( 1) C 3 / 57. RY*( 5) C 4 0.62 11.24 0.075 17. CR ( 1) C 3 /107. BD*( 1) C 1 - C 2 0.84 10.63 0.085 17. CR ( 1) C 3 /112. BD*( 1) C 2 - H 7 0.66 10.47 0.074 17. CR ( 1) C 3 /115. BD*( 1) C 4 - C 5 0.84 10.63 0.085 17. CR ( 1) C 3 /117. BD*( 1) C 4 - H 9 0.66 10.47 0.074 18. CR ( 1) C 4 / 44. RY*( 2) C 3 1.54 10.75 0.115 18. CR ( 1) C 4 / 64. RY*( 2) C 5 2.08 10.91 0.134 18. CR ( 1) C 4 /111. BD*( 1) C 2 - C 3 0.75 10.62 0.080 18. CR ( 1) C 4 /114. BD*( 1) C 3 - H 8 0.75 10.48 0.080 18. CR ( 1) C 4 /118. BD*( 1) C 5 - H 10 0.56 10.49 0.068 18. CR ( 1) C 4 /119. BD*( 1) C 5 - B 12 1.09 10.58 0.096 19. CR ( 1) C 5 / 54. RY*( 2) C 4 2.01 10.72 0.131 19. CR ( 1) C 5 / 97. RY*( 1) B 12 0.50 10.70 0.066 19. CR ( 1) C 5 / 98. RY*( 2) B 12 1.65 10.44 0.117 19. CR ( 1) C 5 /113. BD*( 1) C 3 - C 4 0.90 10.57 0.088 19. CR ( 1) C 5 /117. BD*( 1) C 4 - H 9 0.87 10.43 0.085 19. CR ( 1) C 5 /119. BD*( 1) C 5 - B 12 0.97 10.54 0.091 20. CR ( 1) B 12 / 23. RY*( 1) C 1 0.56 7.84 0.059 20. CR ( 1) B 12 / 63. RY*( 1) C 5 0.56 7.84 0.059 20. CR ( 1) B 12 /107. BD*( 1) C 1 - C 2 0.95 7.17 0.074 20. CR ( 1) B 12 /109. BD*( 1) C 1 - H 6 1.27 7.03 0.084 20. CR ( 1) B 12 /115. BD*( 1) C 4 - C 5 0.95 7.17 0.074 20. CR ( 1) B 12 /118. BD*( 1) C 5 - H 10 1.27 7.03 0.084 21. LP ( 1) C 3 / 35. RY*( 3) C 2 1.02 2.03 0.054 21. LP ( 1) C 3 / 36. RY*( 4) C 2 1.32 0.86 0.040 21. LP ( 1) C 3 / 45. RY*( 3) C 3 2.85 0.78 0.056 21. LP ( 1) C 3 / 55. RY*( 3) C 4 1.02 2.03 0.054 21. LP ( 1) C 3 / 56. RY*( 4) C 4 1.32 0.86 0.040 21. LP ( 1) C 3 /108. BD*( 2) C 1 - C 2 71.55 0.15 0.107 21. LP ( 1) C 3 /116. BD*( 2) C 4 - C 5 71.55 0.15 0.107 22. LP*( 1) B 12 / 27. RY*( 5) C 1 0.76 1.71 0.060 22. LP*( 1) B 12 / 67. RY*( 5) C 5 0.76 1.71 0.060 22. LP*( 1) B 12 /100. RY*( 4) B 12 3.37 0.60 0.075 22. LP*( 1) B 12 /108. BD*( 2) C 1 - C 2 174.24 0.02 0.086 22. LP*( 1) B 12 /116. BD*( 2) C 4 - C 5 174.24 0.02 0.086 108. BD*( 2) C 1 - C 2 / 25. RY*( 3) C 1 2.01 0.99 0.093 108. BD*( 2) C 1 - C 2 / 36. RY*( 4) C 2 2.42 0.71 0.086 116. BD*( 2) C 4 - C 5 / 56. RY*( 4) C 4 2.42 0.71 0.086 116. BD*( 2) C 4 - C 5 / 65. RY*( 3) C 5 2.01 0.99 0.093 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H6B) 1. BD ( 1) C 1 - C 2 1.98271 -0.46501 110(g),111(g),114(v),112(g) 44(v),120(v),109(g),98(v) 43(v) 2. BD ( 2) C 1 - C 2 1.76874 -0.02908 21(v),22(v),45(v),100(v) 108(g) 3. BD ( 1) C 1 - H 6 1.98421 -0.28859 111(v),110(g),33(v),119(v) 97(v),107(g) 4. BD ( 1) C 1 - B 12 1.96998 -0.31756 107(g),112(v),118(v),109(g) 34(v),33(v),73(v),64(v) 119(g) 5. BD ( 1) C 2 - C 3 1.97969 -0.46986 107(g),113(g),117(v),109(v) 54(v),23(v),114(g),112(g) 6. BD ( 1) C 2 - H 7 1.98568 -0.31398 113(v),110(v),43(v),23(v) 107(g) 7. BD ( 1) C 3 - C 4 1.97969 -0.46986 115(g),111(g),112(v),118(v) 34(v),63(v),114(g),117(g) 8. BD ( 1) C 3 - H 8 1.98505 -0.31756 107(v),115(v),33(v),53(v) 111(g),113(g) 9. BD ( 1) C 4 - C 5 1.98271 -0.46501 119(g),113(g),114(v),117(g) 44(v),120(v),118(g),98(v) 43(v) 10. BD ( 2) C 4 - C 5 1.76874 -0.02908 21(v),22(v),45(v),100(v) 116(g) 11. BD ( 1) C 4 - H 9 1.98568 -0.31398 111(v),119(v),43(v),63(v) 115(g) 12. BD ( 1) C 5 - H 10 1.98421 -0.28859 113(v),119(g),53(v),110(v) 97(v),115(g) 13. BD ( 1) C 5 - B 12 1.96998 -0.31756 115(g),117(v),109(v),118(g) 54(v),53(v),89(v),24(v) 110(g) 14. BD ( 1) H 11 - B 12 1.98608 -0.17256 107(v),115(v),23(v),63(v) 15. CR ( 1) C 1 1.99902 -9.79408 34(v),98(v),110(g),111(v) 112(v),97(v) 16. CR ( 1) C 2 1.99910 -9.83477 24(v),44(v),110(v),114(v) 113(v),109(v) 17. CR ( 1) C 3 1.99907 -9.82820 34(v),54(v),107(v),115(v) 112(v),117(v),37(v),57(v) 33(v),53(v) 18. CR ( 1) C 4 1.99910 -9.83477 64(v),44(v),119(v),114(v) 111(v),118(v) 19. CR ( 1) C 5 1.99902 -9.79408 54(v),98(v),119(g),113(v) 117(v),97(v) 20. CR ( 1) B 12 1.99907 -6.36951 109(v),118(v),107(v),115(v) 23(v),63(v) 21. LP ( 1) C 3 1.14703 0.09689 108(v),116(v),45(g),36(v) 56(v),35(v),55(v) 22. LP*( 1) B 12 0.57241 0.22264 108(v),116(v),100(g),27(v) 67(v) 23. RY*( 1) C 1 0.00345 1.46842 24. RY*( 2) C 1 0.00206 1.07527 25. RY*( 3) C 1 0.00089 1.23460 26. RY*( 4) C 1 0.00017 1.62221 27. RY*( 5) C 1 0.00006 1.93688 28. RY*( 6) C 1 0.00006 2.61662 29. RY*( 7) C 1 0.00001 2.42453 30. RY*( 8) C 1 0.00001 2.53971 31. RY*( 9) C 1 0.00000 1.98558 32. RY*( 10) C 1 0.00001 4.46455 33. RY*( 1) C 2 0.00520 1.41845 34. RY*( 2) C 2 0.00313 0.93069 35. RY*( 3) C 2 0.00098 2.12603 36. RY*( 4) C 2 0.00045 0.96177 37. RY*( 5) C 2 0.00030 1.40687 38. RY*( 6) C 2 0.00013 2.44286 39. RY*( 7) C 2 0.00005 3.88113 40. RY*( 8) C 2 0.00001 2.73466 41. RY*( 9) C 2 0.00001 2.92241 42. RY*( 10) C 2 0.00000 1.99297 43. RY*( 1) C 3 0.00435 1.45213 44. RY*( 2) C 3 0.00250 0.91391 45. RY*( 3) C 3 0.00126 0.88077 46. RY*( 4) C 3 0.00052 2.15627 47. RY*( 5) C 3 0.00036 1.23337 48. RY*( 6) C 3 0.00012 2.60830 49. RY*( 7) C 3 0.00005 3.76127 50. RY*( 8) C 3 0.00001 3.23241 51. RY*( 9) C 3 0.00000 2.05251 52. RY*( 10) C 3 0.00001 2.59338 53. RY*( 1) C 4 0.00520 1.41845 54. RY*( 2) C 4 0.00313 0.93069 55. RY*( 3) C 4 0.00098 2.12603 56. RY*( 4) C 4 0.00045 0.96177 57. RY*( 5) C 4 0.00030 1.40687 58. RY*( 6) C 4 0.00013 2.44286 59. RY*( 7) C 4 0.00005 3.88113 60. RY*( 8) C 4 0.00001 2.73466 61. RY*( 9) C 4 0.00001 2.92241 62. RY*( 10) C 4 0.00000 1.99297 63. RY*( 1) C 5 0.00345 1.46842 64. RY*( 2) C 5 0.00206 1.07527 65. RY*( 3) C 5 0.00089 1.23460 66. RY*( 4) C 5 0.00017 1.62221 67. RY*( 5) C 5 0.00006 1.93688 68. RY*( 6) C 5 0.00006 2.61662 69. RY*( 7) C 5 0.00001 2.42453 70. RY*( 8) C 5 0.00001 2.53971 71. RY*( 9) C 5 0.00000 1.98558 72. RY*( 10) C 5 0.00001 4.46455 73. RY*( 1) H 6 0.00144 0.83142 74. RY*( 2) H 6 0.00019 2.42944 75. RY*( 3) H 6 0.00016 2.65087 76. RY*( 4) H 6 0.00001 3.18063 77. RY*( 1) H 7 0.00198 0.76309 78. RY*( 2) H 7 0.00017 2.41159 79. RY*( 3) H 7 0.00007 2.71220 80. RY*( 4) H 7 0.00001 3.18090 81. RY*( 1) H 8 0.00131 0.75700 82. RY*( 2) H 8 0.00021 2.41611 83. RY*( 3) H 8 0.00008 2.71356 84. RY*( 4) H 8 0.00001 3.18651 85. RY*( 1) H 9 0.00198 0.76309 86. RY*( 2) H 9 0.00017 2.41159 87. RY*( 3) H 9 0.00007 2.71220 88. RY*( 4) H 9 0.00001 3.18090 89. RY*( 1) H 10 0.00144 0.83142 90. RY*( 2) H 10 0.00019 2.42944 91. RY*( 3) H 10 0.00016 2.65087 92. RY*( 4) H 10 0.00001 3.18063 93. RY*( 1) H 11 0.00012 0.94485 94. RY*( 2) H 11 0.00004 2.43479 95. RY*( 3) H 11 0.00001 2.60788 96. RY*( 4) H 11 0.00001 3.11692 97. RY*( 1) B 12 0.00330 0.90916 98. RY*( 2) B 12 0.00207 0.64586 99. RY*( 3) B 12 0.00025 0.87120 100. RY*( 4) B 12 0.00022 0.81827 101. RY*( 5) B 12 0.00022 1.75808 102. RY*( 6) B 12 0.00013 3.59421 103. RY*( 7) B 12 0.00008 2.22549 104. RY*( 8) B 12 0.00001 2.02929 105. RY*( 9) B 12 0.00001 2.15993 106. RY*( 10) B 12 0.00000 1.59150 107. BD*( 1) C 1 - C 2 0.01821 0.80132 108. BD*( 2) C 1 - C 2 0.36758 0.24762 116(r),22(v),21(v),36(g) 25(g) 109. BD*( 1) C 1 - H 6 0.01519 0.65958 110. BD*( 1) C 1 - B 12 0.01031 0.74528 111. BD*( 1) C 2 - C 3 0.01838 0.78083 112. BD*( 1) C 2 - H 7 0.01842 0.64038 113. BD*( 1) C 3 - C 4 0.01838 0.78083 114. BD*( 1) C 3 - H 8 0.01273 0.64576 115. BD*( 1) C 4 - C 5 0.01821 0.80132 116. BD*( 2) C 4 - C 5 0.36758 0.24762 108(r),22(v),21(v),56(g) 65(g) 117. BD*( 1) C 4 - H 9 0.01842 0.64038 118. BD*( 1) C 5 - H 10 0.01519 0.65958 119. BD*( 1) C 5 - B 12 0.01031 0.74528 120. BD*( 1) H 11 - B 12 0.00489 0.69177 ------------------------------- Total Lewis 40.45456 ( 96.3204%) Valence non-Lewis 1.48622 ( 3.5386%) Rydberg non-Lewis 0.05922 ( 0.1410%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 -1.00000 1|1| IMPERIAL COLLEGE-CHWS-106|SP|RB3LYP|6-31G(d,p)|C5H6B1(1-)|JG2710| 19-Nov-2013|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity int =ultrafine scf=conver=9||jg2710_borat_nbo||-1,1|C,0,0.,1.277695,-0.720 584|C,0,0.,1.219428,0.677036|C,0,0.,0.,1.375204|C,0,0.,-1.219428,0.677 036|C,0,0.,-1.277695,-0.720584|H,0,0.,2.282597,-1.160104|H,0,0.,2.1419 66,1.27043|H,0,0.,0.,2.466695|H,0,0.,-2.141966,1.27043|H,0,0.,-2.28259 7,-1.160104|H,0,0.,0.,-2.751391|B,0,0.,0.,-1.532919||Version=EM64W-G09 RevD.01|State=1-A1|HF=-219.020523|RMSD=7.558e-010|Dipole=0.,0.,1.11954 12|Quadrupole=2.4456648,1.046664,-3.4923288,0.,0.,0.|PG=C02V [C2(H1B1C 1H1),SGV(C4H4)]||@ WE LOSE BECAUSE WE WIN GAMBLERS, RECOLLECTING WHICH, TOSS THEIR DICE AGAIN.... EMILY DICKINSON BOLTS OF MELODY NO. 533 Job cpu time: 0 days 0 hours 2 minutes 35.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 14:09:30 2013.