Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3580. 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 13-Oct-2013 ****************************************** %chk=H:\3rdyearlab\mini project\boratabenzene\boratabenzene MOs_alix2.chk Default route: MaxDisk=10GB --------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------- 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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ----------------- boratabenzene MOs ----------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 0. 1.27747 -0.72067 C 0. -1.27747 -0.72067 C 0. -1.21977 0.67703 C 0. 0. 1.3749 C 0. 1.21977 0.67703 H 0. 2.28282 -1.15958 H 0. 0. -2.7513 H 0. -2.28282 -1.15958 H 0. -2.1418 1.27098 H 0. 0. 2.46655 H 0. 2.1418 1.27098 B 0. 0. -1.53277 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.277469 -0.720669 2 6 0 0.000000 -1.277469 -0.720669 3 6 0 0.000000 -1.219773 0.677034 4 6 0 0.000000 0.000000 1.374902 5 6 0 0.000000 1.219773 0.677034 6 1 0 0.000000 2.282819 -1.159585 7 1 0 0.000000 0.000000 -2.751300 8 1 0 0.000000 -2.282819 -1.159585 9 1 0 0.000000 -2.141796 1.270984 10 1 0 0.000000 0.000000 2.466554 11 1 0 0.000000 2.141796 1.270984 12 5 0 0.000000 0.000000 -1.532770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.554938 0.000000 3 C 2.861781 1.398893 0.000000 4 C 2.454250 2.454250 1.405300 0.000000 5 C 1.398893 2.861781 2.439547 1.405300 0.000000 6 H 1.096985 3.587240 3.954911 3.410995 2.122082 7 H 2.399039 2.399039 3.638862 4.126202 3.638862 8 H 3.587240 1.096985 2.122082 3.410995 3.954911 9 H 3.957025 2.171115 1.096769 2.144316 3.413638 10 H 3.433703 3.433703 2.165694 1.091652 2.165694 11 H 2.171115 3.957025 3.413638 2.144316 1.096769 12 B 1.513748 1.513748 2.524099 2.907672 2.524099 6 7 8 9 10 6 H 0.000000 7 H 2.782951 0.000000 8 H 4.565637 2.782951 0.000000 9 H 5.048255 4.556978 2.434656 0.000000 10 H 4.284874 5.217854 4.284874 2.452892 0.000000 11 H 2.434656 4.556978 5.048255 4.283592 2.452892 12 B 2.313121 1.218530 2.313121 3.528218 3.999324 11 12 11 H 0.000000 12 B 3.528218 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 1.277469 -0.720669 2 6 0 0.000000 -1.277469 -0.720669 3 6 0 0.000000 -1.219773 0.677034 4 6 0 0.000000 0.000000 1.374902 5 6 0 0.000000 1.219773 0.677034 6 1 0 0.000000 2.282819 -1.159585 7 1 0 0.000000 0.000000 -2.751300 8 1 0 0.000000 -2.282819 -1.159585 9 1 0 0.000000 -2.141796 1.270984 10 1 0 0.000000 0.000000 2.466554 11 1 0 0.000000 2.141796 1.270984 12 5 0 0.000000 0.000000 -1.532770 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5104293 5.3408606 2.7121600 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 188.3734492586 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.020529807 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -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 -9.97446 -9.94513 -9.94512 Alpha occ. eigenvalues -- -6.47347 -0.60434 -0.51956 -0.46080 -0.36651 Alpha occ. eigenvalues -- -0.32174 -0.28940 -0.20944 -0.20375 -0.18988 Alpha occ. eigenvalues -- -0.16872 -0.13208 -0.09171 -0.08388 -0.03493 Alpha occ. eigenvalues -- 0.01093 Alpha virt. eigenvalues -- 0.21469 0.23249 0.26833 0.31515 0.33505 Alpha virt. eigenvalues -- 0.35290 0.35787 0.37027 0.41017 0.45214 Alpha virt. eigenvalues -- 0.48963 0.50935 0.51657 0.61205 0.61754 Alpha virt. eigenvalues -- 0.67918 0.69096 0.73828 0.76097 0.78817 Alpha virt. eigenvalues -- 0.80228 0.80421 0.81753 0.82602 0.83743 Alpha virt. eigenvalues -- 0.85615 0.86862 0.93698 0.98932 1.00632 Alpha virt. eigenvalues -- 1.01162 1.03225 1.03475 1.05596 1.11342 Alpha virt. eigenvalues -- 1.13403 1.16343 1.18817 1.26624 1.28277 Alpha virt. eigenvalues -- 1.30655 1.39455 1.39743 1.40915 1.48841 Alpha virt. eigenvalues -- 1.55973 1.58330 1.61771 1.62215 1.63740 Alpha virt. eigenvalues -- 1.75572 1.84680 1.86781 2.00385 2.06995 Alpha virt. eigenvalues -- 2.07252 2.08976 2.11648 2.11754 2.15283 Alpha virt. eigenvalues -- 2.18609 2.20395 2.28185 2.36371 2.45645 Alpha virt. eigenvalues -- 2.48158 2.50335 2.52034 2.52996 2.53629 Alpha virt. eigenvalues -- 2.58812 2.59224 2.60336 2.66664 2.66838 Alpha virt. eigenvalues -- 2.67677 2.73899 2.74820 2.77916 2.81006 Alpha virt. eigenvalues -- 2.88050 2.91968 2.93075 3.13356 3.19432 Alpha virt. eigenvalues -- 3.24209 3.31677 3.41437 3.42267 3.50919 Alpha virt. eigenvalues -- 3.62028 3.66262 3.86819 4.07536 4.38381 Alpha virt. eigenvalues -- 4.41717 4.61098 4.68170 4.95138 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -9.98369 -9.98368 -9.97446 -9.94513 -9.94512 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 -0.00307 -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 0.00462 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 -0.00013 -0.00008 16 2 C 1S 0.00477 0.00481 -0.00017 0.70220 -0.70204 17 2S 0.00006 -0.00001 0.00018 0.03561 -0.03490 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00001 0.00003 -0.00029 0.00036 20 2PZ -0.00017 -0.00024 -0.00003 0.00034 -0.00018 21 3S 0.00255 0.00307 -0.00395 -0.01900 0.01011 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.00008 0.00042 -0.00167 -0.00462 0.00073 24 3PZ 0.00137 0.00196 -0.00113 -0.00334 -0.00021 25 4XX -0.00010 -0.00011 0.00007 -0.00643 0.00666 26 4YY -0.00022 -0.00021 0.00009 -0.00609 0.00635 27 4ZZ -0.00031 -0.00030 0.00013 -0.00619 0.00628 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 0.00003 0.00003 0.00003 0.00013 -0.00008 31 3 C 1S 0.70148 0.70202 -0.02760 -0.00505 0.00505 32 2S 0.03470 0.03487 -0.00191 -0.00072 0.00039 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.00011 -0.00002 -0.00027 0.00001 -0.00005 35 2PZ 0.00010 0.00016 -0.00014 0.00025 -0.00030 36 3S -0.01134 -0.01065 0.00830 0.00895 -0.00246 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00158 -0.00123 0.00370 0.00251 -0.00016 39 3PZ 0.00089 0.00101 -0.00068 -0.00360 0.00082 40 4XX -0.00671 -0.00668 0.00008 -0.00012 0.00000 41 4YY -0.00630 -0.00642 -0.00012 -0.00007 0.00011 42 4ZZ -0.00633 -0.00641 -0.00007 -0.00030 0.00040 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 -0.00002 -0.00004 -0.00011 -0.00006 0.00005 46 4 C 1S 0.03846 0.00000 0.99209 0.00012 0.00000 47 2S 0.00133 0.00000 0.04953 0.00022 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00038 0.00000 0.00000 0.00002 50 2PZ 0.00027 0.00000 0.00009 0.00000 0.00000 51 3S 0.00698 0.00000 -0.01833 -0.00513 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 -0.00190 0.00000 0.00000 -0.00015 54 3PZ -0.00279 0.00000 0.00443 0.00355 0.00000 55 4XX -0.00059 0.00000 -0.00944 0.00007 0.00000 56 4YY -0.00103 0.00000 -0.00906 0.00014 0.00000 57 4ZZ -0.00077 0.00000 -0.00898 0.00011 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 -0.00013 0.00000 0.00000 -0.00007 61 5 C 1S 0.70148 -0.70202 -0.02760 -0.00505 -0.00505 62 2S 0.03470 -0.03487 -0.00191 -0.00072 -0.00039 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00011 -0.00002 0.00027 -0.00001 -0.00005 65 2PZ 0.00010 -0.00016 -0.00014 0.00025 0.00030 66 3S -0.01134 0.01065 0.00830 0.00895 0.00246 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00158 -0.00123 -0.00370 -0.00251 -0.00016 69 3PZ 0.00089 -0.00101 -0.00068 -0.00360 -0.00082 70 4XX -0.00671 0.00668 0.00008 -0.00012 0.00000 71 4YY -0.00630 0.00642 -0.00012 -0.00007 -0.00011 72 4ZZ -0.00633 0.00641 -0.00007 -0.00030 -0.00040 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 0.00002 -0.00004 0.00011 0.00006 0.00005 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 -0.00007 0.00000 -0.00004 -0.00019 0.00000 82 2S 0.00093 0.00000 0.00102 0.00306 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00001 0.00000 0.00000 -0.00014 85 3PZ 0.00001 0.00000 -0.00001 -0.00002 0.00000 86 8 H 1S -0.00004 0.00002 -0.00005 -0.00056 0.00032 87 2S -0.00002 0.00018 -0.00026 0.00031 -0.00115 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00005 0.00006 -0.00001 -0.00030 0.00026 90 3PZ 0.00001 0.00000 0.00004 -0.00010 0.00014 91 9 H 1S -0.00039 -0.00038 0.00004 0.00001 0.00003 92 2S 0.00109 0.00093 0.00063 0.00083 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 -0.00002 0.00000 -0.00062 -0.00015 0.00000 97 2S 0.00055 0.00000 0.00090 -0.00072 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00001 0.00000 0.00000 0.00002 100 3PZ -0.00010 0.00000 0.00033 -0.00001 0.00000 101 11 H 1S -0.00039 0.00038 0.00004 0.00001 -0.00003 102 2S 0.00109 -0.00093 0.00063 0.00083 -0.00001 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00019 -0.00022 -0.00007 -0.00004 -0.00004 105 3PZ 0.00014 -0.00011 -0.00004 0.00001 -0.00004 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 0.00090 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 -- -6.47347 -0.60434 -0.51956 -0.46080 -0.36651 1 1 C 1S -0.00019 -0.06741 0.09915 0.10988 0.09911 2 2S 0.00030 0.12444 -0.18931 -0.21237 -0.19819 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00012 -0.01356 -0.02338 -0.00759 -0.04765 5 2PZ 0.00012 0.05855 -0.07767 -0.01171 0.05198 6 3S -0.00659 0.09600 -0.14410 -0.17386 -0.16128 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00648 -0.00725 -0.00961 -0.00798 -0.03230 9 3PZ -0.00227 0.01079 -0.01244 -0.00071 0.01557 10 4XX 0.00024 -0.00747 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 0.00324 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 -0.00131 0.00042 -0.00130 0.00147 16 2 C 1S -0.00019 -0.06741 -0.09915 0.10988 -0.09911 17 2S 0.00030 0.12444 0.18931 -0.21237 0.19819 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00012 0.01356 -0.02338 0.00759 -0.04765 20 2PZ 0.00012 0.05855 0.07767 -0.01171 -0.05198 21 3S -0.00659 0.09600 0.14410 -0.17386 0.16128 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.00648 0.00725 -0.00961 0.00798 -0.03230 24 3PZ -0.00227 0.01079 0.01244 -0.00071 -0.01557 25 4XX 0.00024 -0.00747 -0.00990 0.00956 -0.00740 26 4YY -0.00004 -0.00306 -0.00605 0.00091 0.00000 27 4ZZ -0.00023 0.00472 0.00529 0.00324 -0.00846 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 -0.00015 0.00131 0.00042 0.00130 0.00147 31 3 C 1S -0.00010 -0.11459 -0.12306 -0.00133 0.07108 32 2S -0.00072 0.22053 0.24207 0.00272 -0.14798 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.00013 0.05967 -0.02025 0.07704 -0.01263 35 2PZ -0.00006 -0.00500 -0.04541 0.15012 -0.16791 36 3S 0.00858 0.14275 0.18091 0.01043 -0.11212 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00671 0.00388 -0.01174 0.02053 0.01541 39 3PZ -0.00257 0.00373 -0.00200 0.03262 -0.05074 40 4XX -0.00018 -0.01260 -0.01221 -0.00028 0.00574 41 4YY 0.00008 0.00163 -0.00669 0.00832 -0.00149 42 4ZZ 0.00021 -0.00019 0.00329 -0.00768 0.00933 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 -0.00011 0.00403 0.00083 0.00631 0.00140 46 4 C 1S 0.00012 -0.12985 0.00000 -0.12555 0.00000 47 2S 0.00064 0.24743 0.00000 0.25058 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 -0.12913 0.00000 0.21295 50 2PZ 0.00004 -0.06169 0.00000 0.04099 0.00000 51 3S -0.01111 0.17057 0.00000 0.18951 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.02375 0.00000 0.07044 54 3PZ 0.00624 -0.00836 0.00000 0.03168 0.00000 55 4XX 0.00019 -0.01431 0.00000 -0.01128 0.00000 56 4YY -0.00004 0.00444 0.00000 -0.00183 0.00000 57 4ZZ -0.00002 -0.00174 0.00000 -0.00532 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 0.01134 0.00000 -0.00746 61 5 C 1S -0.00010 -0.11459 0.12306 -0.00133 -0.07108 62 2S -0.00072 0.22053 -0.24207 0.00272 0.14798 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00013 -0.05967 -0.02025 -0.07704 -0.01263 65 2PZ -0.00006 -0.00500 0.04541 0.15012 0.16791 66 3S 0.00858 0.14275 -0.18091 0.01043 0.11212 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY -0.00671 -0.00388 -0.01174 -0.02053 0.01541 69 3PZ -0.00257 0.00373 0.00200 0.03262 0.05074 70 4XX -0.00018 -0.01260 0.01221 -0.00028 -0.00574 71 4YY 0.00008 0.00163 0.00669 0.00832 0.00149 72 4ZZ 0.00021 -0.00019 -0.00329 -0.00768 -0.00933 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 0.00011 -0.00403 0.00083 -0.00631 0.00140 76 6 H 1S -0.00037 0.02945 -0.06411 -0.08343 -0.11727 77 2S -0.00175 0.00963 -0.02530 -0.03858 -0.07076 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 -0.00103 0.00543 0.00000 -0.02378 0.00000 82 2S 0.00471 -0.00384 0.00000 -0.01276 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 -0.00071 0.00000 -0.00130 85 3PZ -0.00006 0.00050 0.00000 -0.00217 0.00000 86 8 H 1S -0.00037 0.02945 0.06411 -0.08343 0.11727 87 2S -0.00175 0.00963 0.02530 -0.03858 0.07076 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00021 0.00291 0.00533 -0.00653 0.00787 90 3PZ -0.00014 0.00182 0.00351 -0.00328 0.00275 91 9 H 1S 0.00031 0.05446 0.08415 0.00768 -0.10335 92 2S 0.00211 0.01482 0.03265 0.00490 -0.06397 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY -0.00007 0.00520 0.00637 0.00173 -0.00720 95 3PZ -0.00006 -0.00300 -0.00471 0.00183 0.00115 96 10 H 1S -0.00010 0.06194 0.00000 0.11471 0.00000 97 2S -0.00152 0.01886 0.00000 0.05246 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 -0.00165 0.00000 0.00374 100 3PZ -0.00002 -0.00666 0.00000 -0.00940 0.00000 101 11 H 1S 0.00031 0.05446 -0.08415 0.00768 0.10335 102 2S 0.00211 0.01482 -0.03265 0.00490 0.06397 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00007 -0.00520 0.00637 -0.00173 -0.00720 105 3PZ -0.00006 -0.00300 0.00471 0.00183 -0.00115 106 12 B 1S 0.99266 -0.03153 0.00000 0.07236 0.00000 107 2S 0.05598 0.04447 0.00000 -0.10457 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 -0.05770 0.00000 -0.11290 110 2PZ 0.00083 0.03451 0.00000 -0.05100 0.00000 111 3S -0.00754 0.00688 0.00000 -0.06328 0.00000 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00125 0.00000 -0.02201 114 3PZ 0.00628 -0.01202 0.00000 -0.00269 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 0.00326 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 -- -0.32174 -0.28940 -0.20944 -0.20375 -0.18988 1 1 C 1S -0.02730 -0.02988 0.02782 -0.01862 -0.02201 2 2S 0.05108 0.05813 -0.06048 0.03854 0.04261 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.11495 0.11306 -0.17671 -0.16331 -0.04761 5 2PZ -0.10536 -0.13520 -0.07608 0.19090 -0.20572 6 3S 0.05739 0.09505 -0.06168 0.08724 0.07052 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.03257 0.03109 -0.04357 -0.04334 -0.01417 9 3PZ -0.03818 -0.01900 -0.03877 0.03406 -0.03104 10 4XX -0.00078 -0.00188 0.00391 -0.00072 0.00018 11 4YY 0.00446 0.00565 0.00045 -0.01192 0.00468 12 4ZZ -0.00717 -0.00707 0.00343 0.00784 -0.00446 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 0.00202 0.01030 -0.00114 -0.00660 16 2 C 1S -0.02730 -0.02988 0.02782 0.01862 0.02201 17 2S 0.05108 0.05813 -0.06048 -0.03854 -0.04261 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.11495 -0.11306 0.17671 -0.16331 -0.04761 20 2PZ -0.10536 -0.13520 -0.07608 -0.19090 0.20572 21 3S 0.05739 0.09505 -0.06168 -0.08724 -0.07052 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.03257 -0.03109 0.04357 -0.04334 -0.01417 24 3PZ -0.03818 -0.01900 -0.03877 -0.03406 0.03104 25 4XX -0.00078 -0.00188 0.00391 0.00072 -0.00018 26 4YY 0.00446 0.00565 0.00045 0.01192 -0.00468 27 4ZZ -0.00717 -0.00707 0.00343 -0.00784 0.00446 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 0.00187 -0.00202 -0.01030 -0.00114 -0.00660 31 3 C 1S 0.06457 0.03714 -0.02022 0.03166 -0.00489 32 2S -0.13698 -0.07703 0.03725 -0.06873 0.00632 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.20124 -0.12279 -0.09870 -0.18996 -0.23819 35 2PZ -0.01883 0.08782 0.12956 0.19904 -0.18141 36 3S -0.10050 -0.10109 0.09143 -0.14335 0.02968 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.08481 -0.03368 0.02072 -0.06319 -0.09357 39 3PZ -0.01629 0.04622 0.03551 0.03108 -0.11377 40 4XX 0.00452 0.00307 -0.00214 0.00139 -0.00085 41 4YY 0.00372 -0.00109 0.00325 0.01089 0.00098 42 4ZZ 0.00358 0.00751 -0.00455 -0.00397 -0.00022 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 0.00626 0.00412 -0.01323 -0.00450 -0.00890 46 4 C 1S -0.06847 -0.02822 0.03679 0.00000 0.00000 47 2S 0.14402 0.05746 -0.07160 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.07889 0.33102 50 2PZ -0.00093 0.29571 -0.02670 0.00000 0.00000 51 3S 0.09550 0.04722 -0.17398 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.03576 0.09275 54 3PZ 0.02801 0.08182 0.04064 0.00000 0.00000 55 4XX -0.00500 -0.00200 0.00312 0.00000 0.00000 56 4YY -0.01348 -0.00551 0.01078 0.00000 0.00000 57 4ZZ 0.00362 0.00344 -0.00752 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 -0.01387 -0.00749 61 5 C 1S 0.06457 0.03714 -0.02022 -0.03166 0.00489 62 2S -0.13698 -0.07703 0.03725 0.06873 -0.00632 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY -0.20124 0.12279 0.09870 -0.18996 -0.23819 65 2PZ -0.01883 0.08782 0.12956 -0.19904 0.18141 66 3S -0.10050 -0.10109 0.09143 0.14335 -0.02968 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY -0.08481 0.03368 -0.02072 -0.06319 -0.09357 69 3PZ -0.01629 0.04622 0.03551 -0.03108 0.11377 70 4XX 0.00452 0.00307 -0.00214 -0.00139 0.00085 71 4YY 0.00372 -0.00109 0.00325 -0.01089 -0.00098 72 4ZZ 0.00358 0.00751 -0.00455 0.00397 0.00022 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 -0.00626 -0.00412 0.01323 -0.00450 -0.00890 76 6 H 1S -0.00529 0.11840 -0.11711 -0.13305 0.05857 77 2S -0.00975 0.10337 -0.11925 -0.16145 0.06213 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY -0.00160 -0.00521 0.00298 0.00383 -0.00443 80 3PZ -0.00278 0.00089 -0.00461 -0.00023 -0.00485 81 7 H 1S 0.05810 0.05115 0.15988 0.00000 0.00000 82 2S 0.04058 0.02544 0.16189 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00021 0.00154 85 3PZ 0.00407 0.00323 0.00791 0.00000 0.00000 86 8 H 1S -0.00529 0.11840 -0.11711 0.13305 -0.05857 87 2S -0.00975 0.10337 -0.11925 0.16145 -0.06213 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00160 0.00521 -0.00298 0.00383 -0.00443 90 3PZ -0.00278 0.00089 -0.00461 0.00023 0.00485 91 9 H 1S -0.15943 0.04739 0.13254 0.14859 0.08184 92 2S -0.11545 0.05060 0.15407 0.18768 0.09745 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY -0.00613 0.00083 0.00422 0.00371 -0.00104 95 3PZ 0.00581 -0.00019 -0.00133 -0.00099 -0.00568 96 10 H 1S 0.06796 0.20101 -0.06589 0.00000 0.00000 97 2S 0.03788 0.18330 -0.07254 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00093 0.00693 100 3PZ -0.00466 -0.00829 0.00247 0.00000 0.00000 101 11 H 1S -0.15943 0.04739 0.13254 -0.14859 -0.08184 102 2S -0.11545 0.05060 0.15407 -0.18768 -0.09745 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00613 -0.00083 -0.00422 0.00371 -0.00104 105 3PZ 0.00581 -0.00019 -0.00133 0.00099 0.00568 106 12 B 1S -0.10606 -0.03557 -0.13845 0.00000 0.00000 107 2S 0.15829 0.05628 0.21620 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00970 0.15893 110 2PZ 0.04160 -0.05347 -0.05144 0.00000 0.00000 111 3S 0.11349 0.04806 0.21019 0.00000 0.00000 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 -0.04052 0.08306 114 3PZ -0.00639 -0.04343 -0.01508 0.00000 0.00000 115 4XX -0.00716 -0.00161 -0.00638 0.00000 0.00000 116 4YY 0.00410 0.00829 -0.00419 0.00000 0.00000 117 4ZZ 0.00367 -0.00575 0.00894 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 0.00958 0.00617 16 17 18 19 20 (A1)--O (B1)--O (A1)--O (B2)--O (A2)--O Eigenvalues -- -0.16872 -0.13208 -0.09171 -0.08388 -0.03493 1 1 C 1S -0.02060 0.00000 0.01915 -0.03436 0.00000 2 2S 0.04615 0.00000 -0.03870 0.07265 0.00000 3 2PX 0.00000 0.17055 0.00000 0.00000 -0.26356 4 2PY -0.16805 0.00000 0.09919 -0.28312 0.00000 5 2PZ 0.14452 0.00000 0.20467 -0.11775 0.00000 6 3S 0.06491 0.00000 -0.03231 0.10408 0.00000 7 3PX 0.00000 0.10208 0.00000 0.00000 -0.19724 8 3PY -0.00824 0.00000 0.00333 -0.04032 0.00000 9 3PZ 0.05937 0.00000 0.07376 -0.06012 0.00000 10 4XX 0.00005 0.00000 -0.00139 0.00240 0.00000 11 4YY -0.00647 0.00000 -0.01112 -0.00955 0.00000 12 4ZZ 0.00171 0.00000 0.01299 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 0.00672 0.00000 0.00172 0.01173 0.00000 16 2 C 1S -0.02060 0.00000 0.01915 0.03436 0.00000 17 2S 0.04615 0.00000 -0.03870 -0.07265 0.00000 18 2PX 0.00000 0.17055 0.00000 0.00000 0.26356 19 2PY 0.16805 0.00000 -0.09919 -0.28312 0.00000 20 2PZ 0.14452 0.00000 0.20467 0.11775 0.00000 21 3S 0.06491 0.00000 -0.03231 -0.10408 0.00000 22 3PX 0.00000 0.10208 0.00000 0.00000 0.19724 23 3PY 0.00824 0.00000 -0.00333 -0.04032 0.00000 24 3PZ 0.05937 0.00000 0.07376 0.06012 0.00000 25 4XX 0.00005 0.00000 -0.00139 -0.00240 0.00000 26 4YY -0.00647 0.00000 -0.01112 0.00955 0.00000 27 4ZZ 0.00171 0.00000 0.01299 -0.00136 0.00000 28 4XY 0.00000 0.00257 0.00000 0.00000 -0.00265 29 4XZ 0.00000 0.00873 0.00000 0.00000 0.01198 30 4YZ -0.00672 0.00000 -0.00172 0.01173 0.00000 31 3 C 1S 0.00721 0.00000 -0.01725 -0.01139 0.00000 32 2S -0.01634 0.00000 0.04708 0.03166 0.00000 33 2PX 0.00000 0.25930 0.00000 0.00000 0.30342 34 2PY -0.11260 0.00000 0.00514 0.13126 0.00000 35 2PZ -0.15926 0.00000 -0.18396 -0.02508 0.00000 36 3S -0.03356 0.00000 -0.00135 0.00741 0.00000 37 3PX 0.00000 0.16757 0.00000 0.00000 0.23801 38 3PY -0.01641 0.00000 -0.09715 -0.03931 0.00000 39 3PZ -0.02804 0.00000 -0.05830 -0.01240 0.00000 40 4XX 0.00040 0.00000 0.00056 0.00012 0.00000 41 4YY -0.01195 0.00000 -0.00805 -0.00416 0.00000 42 4ZZ 0.01216 0.00000 0.00095 -0.00219 0.00000 43 4XY 0.00000 0.00884 0.00000 0.00000 -0.00211 44 4XZ 0.00000 -0.00135 0.00000 0.00000 -0.00829 45 4YZ -0.00687 0.00000 0.00849 0.01814 0.00000 46 4 C 1S 0.03037 0.00000 -0.00328 0.00000 0.00000 47 2S -0.07055 0.00000 -0.00287 0.00000 0.00000 48 2PX 0.00000 0.28597 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.16605 0.00000 50 2PZ 0.30981 0.00000 0.06253 0.00000 0.00000 51 3S -0.14241 0.00000 0.13869 0.00000 0.00000 52 3PX 0.00000 0.18087 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.12011 0.00000 54 3PZ 0.05836 0.00000 -0.06988 0.00000 0.00000 55 4XX 0.00058 0.00000 -0.00126 0.00000 0.00000 56 4YY -0.01114 0.00000 -0.00718 0.00000 0.00000 57 4ZZ 0.01972 0.00000 0.01115 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 -0.01893 59 4XZ 0.00000 -0.00912 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00887 0.00000 61 5 C 1S 0.00721 0.00000 -0.01725 0.01139 0.00000 62 2S -0.01634 0.00000 0.04708 -0.03166 0.00000 63 2PX 0.00000 0.25930 0.00000 0.00000 -0.30342 64 2PY 0.11260 0.00000 -0.00514 0.13126 0.00000 65 2PZ -0.15926 0.00000 -0.18396 0.02508 0.00000 66 3S -0.03356 0.00000 -0.00135 -0.00741 0.00000 67 3PX 0.00000 0.16757 0.00000 0.00000 -0.23801 68 3PY 0.01641 0.00000 0.09715 -0.03931 0.00000 69 3PZ -0.02804 0.00000 -0.05830 0.01240 0.00000 70 4XX 0.00040 0.00000 0.00056 -0.00012 0.00000 71 4YY -0.01195 0.00000 -0.00805 0.00416 0.00000 72 4ZZ 0.01216 0.00000 0.00095 0.00219 0.00000 73 4XY 0.00000 -0.00884 0.00000 0.00000 -0.00211 74 4XZ 0.00000 -0.00135 0.00000 0.00000 0.00829 75 4YZ 0.00687 0.00000 -0.00849 0.01814 0.00000 76 6 H 1S -0.12976 0.00000 -0.03111 -0.13890 0.00000 77 2S -0.17893 0.00000 -0.02135 -0.23292 0.00000 78 3PX 0.00000 0.00410 0.00000 0.00000 -0.00737 79 3PY 0.00343 0.00000 0.00199 -0.00126 0.00000 80 3PZ -0.00017 0.00000 0.00381 -0.00642 0.00000 81 7 H 1S -0.08625 0.00000 0.25147 0.00000 0.00000 82 2S -0.09594 0.00000 0.39579 0.00000 0.00000 83 3PX 0.00000 0.00138 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00378 0.00000 85 3PZ -0.00390 0.00000 0.00752 0.00000 0.00000 86 8 H 1S -0.12976 0.00000 -0.03111 0.13890 0.00000 87 2S -0.17893 0.00000 -0.02135 0.23292 0.00000 88 3PX 0.00000 0.00410 0.00000 0.00000 0.00737 89 3PY -0.00343 0.00000 -0.00199 -0.00126 0.00000 90 3PZ -0.00017 0.00000 0.00381 0.00642 0.00000 91 9 H 1S -0.00110 0.00000 -0.07432 -0.11031 0.00000 92 2S 0.00784 0.00000 -0.14527 -0.19272 0.00000 93 3PX 0.00000 0.00610 0.00000 0.00000 0.00840 94 3PY -0.00167 0.00000 -0.00195 -0.00067 0.00000 95 3PZ -0.00218 0.00000 -0.00196 0.00139 0.00000 96 10 H 1S 0.20169 0.00000 0.06911 0.00000 0.00000 97 2S 0.28026 0.00000 0.12111 0.00000 0.00000 98 3PX 0.00000 0.00694 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 -0.00172 0.00000 100 3PZ -0.00436 0.00000 -0.00082 0.00000 0.00000 101 11 H 1S -0.00110 0.00000 -0.07432 0.11031 0.00000 102 2S 0.00784 0.00000 -0.14527 0.19272 0.00000 103 3PX 0.00000 0.00610 0.00000 0.00000 -0.00840 104 3PY 0.00167 0.00000 0.00195 -0.00067 0.00000 105 3PZ -0.00218 0.00000 -0.00196 -0.00139 0.00000 106 12 B 1S -0.00880 0.00000 0.00489 0.00000 0.00000 107 2S 0.02256 0.00000 -0.02381 0.00000 0.00000 108 2PX 0.00000 0.08708 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.33182 0.00000 110 2PZ 0.16179 0.00000 -0.32271 0.00000 0.00000 111 3S 0.06714 0.00000 -0.09212 0.00000 0.00000 112 3PX 0.00000 0.05703 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.13265 0.00000 114 3PZ 0.07124 0.00000 -0.05750 0.00000 0.00000 115 4XX -0.00028 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00026 0.00000 -0.01924 0.00000 0.00000 117 4ZZ 0.00574 0.00000 0.01996 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 -0.01366 119 4XZ 0.00000 0.00820 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.02201 0.00000 21 22 23 24 25 (B1)--O (A2)--V (B1)--V (A1)--V (B2)--V Eigenvalues -- 0.01093 0.21469 0.23249 0.26833 0.31515 1 1 C 1S 0.00000 0.00000 0.00000 0.03264 -0.02411 2 2S 0.00000 0.00000 0.00000 -0.06687 0.00659 3 2PX -0.25303 0.31046 -0.08672 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.07537 0.15505 5 2PZ 0.00000 0.00000 0.00000 0.04370 -0.08261 6 3S 0.00000 0.00000 0.00000 -0.20921 0.68724 7 3PX -0.21035 0.44711 -0.14823 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.29735 0.31988 9 3PZ 0.00000 0.00000 0.00000 0.21421 -0.23854 10 4XX 0.00000 0.00000 0.00000 -0.00143 -0.00507 11 4YY 0.00000 0.00000 0.00000 0.00948 0.00078 12 4ZZ 0.00000 0.00000 0.00000 -0.00013 -0.00250 13 4XY 0.00433 0.00382 -0.01410 0.00000 0.00000 14 4XZ 0.00485 -0.01231 -0.02049 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01071 0.00693 16 2 C 1S 0.00000 0.00000 0.00000 0.03264 0.02411 17 2S 0.00000 0.00000 0.00000 -0.06687 -0.00659 18 2PX -0.25303 -0.31046 -0.08672 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.07537 0.15505 20 2PZ 0.00000 0.00000 0.00000 0.04370 0.08261 21 3S 0.00000 0.00000 0.00000 -0.20921 -0.68724 22 3PX -0.21035 -0.44711 -0.14823 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.29735 0.31988 24 3PZ 0.00000 0.00000 0.00000 0.21421 0.23854 25 4XX 0.00000 0.00000 0.00000 -0.00143 0.00507 26 4YY 0.00000 0.00000 0.00000 0.00948 -0.00078 27 4ZZ 0.00000 0.00000 0.00000 -0.00013 0.00250 28 4XY -0.00433 0.00382 0.01410 0.00000 0.00000 29 4XZ 0.00485 0.01231 -0.02049 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01071 0.00693 31 3 C 1S 0.00000 0.00000 0.00000 0.04501 0.04561 32 2S 0.00000 0.00000 0.00000 -0.05197 -0.03912 33 2PX 0.07631 0.29159 -0.22497 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.14035 0.20858 35 2PZ 0.00000 0.00000 0.00000 -0.09134 -0.11323 36 3S 0.00000 0.00000 0.00000 -0.79383 -1.05506 37 3PX 0.05138 0.41808 -0.32487 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.26054 0.46506 39 3PZ 0.00000 0.00000 0.00000 -0.11998 -0.49714 40 4XX 0.00000 0.00000 0.00000 0.00422 0.00651 41 4YY 0.00000 0.00000 0.00000 0.01283 -0.00294 42 4ZZ 0.00000 0.00000 0.00000 -0.00499 0.00331 43 4XY 0.00974 -0.00020 0.01785 0.00000 0.00000 44 4XZ 0.01802 0.01891 0.01303 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.01205 -0.00457 46 4 C 1S 0.00000 0.00000 0.00000 0.04437 0.00000 47 2S 0.00000 0.00000 0.00000 -0.06400 0.00000 48 2PX 0.31882 0.00000 0.33562 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00075 50 2PZ 0.00000 0.00000 0.00000 -0.18638 0.00000 51 3S 0.00000 0.00000 0.00000 -0.59047 0.00000 52 3PX 0.28666 0.00000 0.51713 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 -0.37748 54 3PZ 0.00000 0.00000 0.00000 -0.52188 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00235 0.00000 56 4YY 0.00000 0.00000 0.00000 -0.00877 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.02022 0.00000 58 4XY 0.00000 -0.02787 0.00000 0.00000 0.00000 59 4XZ 0.00015 0.00000 0.01195 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00916 61 5 C 1S 0.00000 0.00000 0.00000 0.04501 -0.04561 62 2S 0.00000 0.00000 0.00000 -0.05197 0.03912 63 2PX 0.07631 -0.29159 -0.22497 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 -0.14035 0.20858 65 2PZ 0.00000 0.00000 0.00000 -0.09134 0.11323 66 3S 0.00000 0.00000 0.00000 -0.79383 1.05506 67 3PX 0.05138 -0.41808 -0.32487 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 -0.26054 0.46506 69 3PZ 0.00000 0.00000 0.00000 -0.11998 0.49714 70 4XX 0.00000 0.00000 0.00000 0.00422 -0.00651 71 4YY 0.00000 0.00000 0.00000 0.01283 0.00294 72 4ZZ 0.00000 0.00000 0.00000 -0.00499 -0.00331 73 4XY -0.00974 -0.00020 -0.01785 0.00000 0.00000 74 4XZ 0.01802 -0.01891 0.01303 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.01205 -0.00457 76 6 H 1S 0.00000 0.00000 0.00000 0.04418 -0.01757 77 2S 0.00000 0.00000 0.00000 0.64505 -0.82210 78 3PX -0.00753 0.01198 -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 -0.00043 81 7 H 1S 0.00000 0.00000 0.00000 0.02795 0.00000 82 2S 0.00000 0.00000 0.00000 0.07697 0.00000 83 3PX -0.00541 0.00000 0.01177 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00247 85 3PZ 0.00000 0.00000 0.00000 -0.00341 0.00000 86 8 H 1S 0.00000 0.00000 0.00000 0.04418 0.01757 87 2S 0.00000 0.00000 0.00000 0.64505 0.82210 88 3PX -0.00753 -0.01198 -0.00338 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 -0.00279 -0.00094 90 3PZ 0.00000 0.00000 0.00000 -0.00033 0.00043 91 9 H 1S 0.00000 0.00000 0.00000 0.04198 0.01698 92 2S 0.00000 0.00000 0.00000 0.87397 1.26984 93 3PX 0.00264 0.01203 -0.00933 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 -0.00360 0.00066 95 3PZ 0.00000 0.00000 0.00000 0.00127 0.00252 96 10 H 1S 0.00000 0.00000 0.00000 0.04703 0.00000 97 2S 0.00000 0.00000 0.00000 1.03550 0.00000 98 3PX 0.00961 0.00000 0.01432 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00129 100 3PZ 0.00000 0.00000 0.00000 0.00400 0.00000 101 11 H 1S 0.00000 0.00000 0.00000 0.04198 -0.01698 102 2S 0.00000 0.00000 0.00000 0.87397 -1.26984 103 3PX 0.00264 -0.01203 -0.00933 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00360 0.00066 105 3PZ 0.00000 0.00000 0.00000 0.00127 -0.00252 106 12 B 1S 0.00000 0.00000 0.00000 0.02164 0.00000 107 2S 0.00000 0.00000 0.00000 -0.01402 0.00000 108 2PX -0.24282 0.00000 0.30833 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.02307 110 2PZ 0.00000 0.00000 0.00000 0.05198 0.00000 111 3S 0.00000 0.00000 0.00000 -0.29752 0.00000 112 3PX -0.20757 0.00000 0.54940 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00000 -0.15556 114 3PZ 0.00000 0.00000 0.00000 -0.23562 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00014 0.00000 116 4YY 0.00000 0.00000 0.00000 -0.01146 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00880 0.00000 118 4XY 0.00000 0.02557 0.00000 0.00000 0.00000 119 4XZ -0.00920 0.00000 -0.00583 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00951 26 27 28 29 30 (A1)--V (B2)--V (A1)--V (B1)--V (A1)--V Eigenvalues -- 0.33505 0.35290 0.35787 0.37027 0.41017 1 1 C 1S -0.04186 -0.08448 -0.03289 0.00000 0.06239 2 2S 0.05237 0.08788 0.11009 0.00000 -0.09964 3 2PX 0.00000 0.00000 0.00000 -0.28704 0.00000 4 2PY 0.13939 0.13964 0.08879 0.00000 0.02145 5 2PZ -0.10363 -0.02368 -0.00852 0.00000 0.03279 6 3S 0.81363 1.53221 -0.26798 0.00000 -0.92991 7 3PX 0.00000 0.00000 0.00000 -0.58109 0.00000 8 3PY 0.59347 0.53022 0.95590 0.00000 0.13985 9 3PZ -0.18869 -0.34898 -0.29892 0.00000 0.29752 10 4XX -0.00369 -0.01148 0.00627 0.00000 0.01059 11 4YY -0.00929 0.00830 -0.00247 0.00000 -0.01478 12 4ZZ 0.00627 -0.02109 -0.01050 0.00000 0.01420 13 4XY 0.00000 0.00000 0.00000 -0.01379 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00335 0.00000 15 4YZ -0.00435 -0.00266 0.00007 0.00000 0.01091 16 2 C 1S -0.04186 0.08448 -0.03289 0.00000 0.06239 17 2S 0.05237 -0.08788 0.11009 0.00000 -0.09964 18 2PX 0.00000 0.00000 0.00000 -0.28704 0.00000 19 2PY -0.13939 0.13964 -0.08879 0.00000 -0.02145 20 2PZ -0.10363 0.02368 -0.00852 0.00000 0.03279 21 3S 0.81363 -1.53221 -0.26798 0.00000 -0.92991 22 3PX 0.00000 0.00000 0.00000 -0.58109 0.00000 23 3PY -0.59347 0.53022 -0.95590 0.00000 -0.13985 24 3PZ -0.18869 0.34898 -0.29892 0.00000 0.29752 25 4XX -0.00369 0.01148 0.00627 0.00000 0.01059 26 4YY -0.00929 -0.00830 -0.00247 0.00000 -0.01478 27 4ZZ 0.00627 0.02109 -0.01050 0.00000 0.01420 28 4XY 0.00000 0.00000 0.00000 0.01379 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00335 0.00000 30 4YZ 0.00435 -0.00266 -0.00007 0.00000 -0.01091 31 3 C 1S -0.01496 -0.06172 0.06822 0.00000 -0.00246 32 2S 0.03784 0.09357 -0.14474 0.00000 0.01635 33 2PX 0.00000 0.00000 0.00000 0.24662 0.00000 34 2PY 0.04012 -0.07483 0.08455 0.00000 -0.02190 35 2PZ 0.00376 0.00776 -0.09825 0.00000 -0.08787 36 3S 0.06956 0.98931 -0.33587 0.00000 -0.21205 37 3PX 0.00000 0.00000 0.00000 0.50494 0.00000 38 3PY 0.17835 -0.39972 0.93485 0.00000 -0.18556 39 3PZ 0.32163 0.21079 -0.72106 0.00000 -0.27573 40 4XX 0.00119 -0.00199 0.00037 0.00000 0.00385 41 4YY 0.00151 0.00596 0.00975 0.00000 0.00571 42 4ZZ -0.00543 -0.01519 0.00863 0.00000 -0.01663 43 4XY 0.00000 0.00000 0.00000 -0.01059 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00962 0.00000 45 4YZ 0.00165 -0.00692 0.01366 0.00000 0.00790 46 4 C 1S 0.06803 0.00000 -0.07355 0.00000 -0.02530 47 2S -0.06363 0.00000 0.16488 0.00000 0.02993 48 2PX 0.00000 0.00000 0.00000 -0.25157 0.00000 49 2PY 0.00000 0.07270 0.00000 0.00000 0.00000 50 2PZ -0.25663 0.00000 0.06402 0.00000 -0.05268 51 3S -1.52342 0.00000 0.39958 0.00000 0.61753 52 3PX 0.00000 0.00000 0.00000 -0.49709 0.00000 53 3PY 0.00000 0.47134 0.00000 0.00000 0.00000 54 3PZ -0.85510 0.00000 1.21845 0.00000 -0.21447 55 4XX 0.00868 0.00000 0.00528 0.00000 0.00052 56 4YY 0.00599 0.00000 -0.02268 0.00000 -0.00738 57 4ZZ -0.00546 0.00000 -0.00098 0.00000 0.00662 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.01508 0.00000 60 4YZ 0.00000 0.01088 0.00000 0.00000 0.00000 61 5 C 1S -0.01496 0.06172 0.06822 0.00000 -0.00246 62 2S 0.03784 -0.09357 -0.14474 0.00000 0.01635 63 2PX 0.00000 0.00000 0.00000 0.24662 0.00000 64 2PY -0.04012 -0.07483 -0.08455 0.00000 0.02190 65 2PZ 0.00376 -0.00776 -0.09825 0.00000 -0.08787 66 3S 0.06956 -0.98931 -0.33587 0.00000 -0.21205 67 3PX 0.00000 0.00000 0.00000 0.50494 0.00000 68 3PY -0.17835 -0.39972 -0.93485 0.00000 0.18556 69 3PZ 0.32163 -0.21079 -0.72106 0.00000 -0.27573 70 4XX 0.00119 0.00199 0.00037 0.00000 0.00385 71 4YY 0.00151 -0.00596 0.00975 0.00000 0.00571 72 4ZZ -0.00543 0.01519 0.00863 0.00000 -0.01663 73 4XY 0.00000 0.00000 0.00000 0.01059 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00962 0.00000 75 4YZ -0.00165 -0.00692 -0.01366 0.00000 -0.00790 76 6 H 1S -0.02068 0.01411 -0.03360 0.00000 -0.04501 77 2S -1.08286 -1.20453 -0.98913 0.00000 0.29741 78 3PX 0.00000 0.00000 0.00000 -0.01413 0.00000 79 3PY -0.00277 0.00355 0.00057 0.00000 0.00103 80 3PZ -0.00522 0.00622 0.00349 0.00000 0.00055 81 7 H 1S -0.01618 0.00000 0.01340 0.00000 -0.05466 82 2S -0.24906 0.00000 0.23516 0.00000 -2.08317 83 3PX 0.00000 0.00000 0.00000 0.01538 0.00000 84 3PY 0.00000 -0.00668 0.00000 0.00000 0.00000 85 3PZ 0.00184 0.00000 -0.00155 0.00000 0.00939 86 8 H 1S -0.02068 -0.01411 -0.03360 0.00000 -0.04501 87 2S -1.08286 1.20453 -0.98913 0.00000 0.29741 88 3PX 0.00000 0.00000 0.00000 -0.01413 0.00000 89 3PY 0.00277 0.00355 -0.00057 0.00000 -0.00103 90 3PZ -0.00522 -0.00622 0.00349 0.00000 0.00055 91 9 H 1S -0.00319 0.00047 0.02261 0.00000 -0.01968 92 2S -0.03694 -0.87848 1.40527 0.00000 0.04541 93 3PX 0.00000 0.00000 0.00000 0.01361 0.00000 94 3PY 0.00135 -0.00368 -0.00319 0.00000 -0.00378 95 3PZ 0.00132 -0.00553 -0.00122 0.00000 -0.00877 96 10 H 1S 0.00340 0.00000 -0.02869 0.00000 0.02901 97 2S 1.63392 0.00000 -1.39072 0.00000 0.06843 98 3PX 0.00000 0.00000 0.00000 -0.01438 0.00000 99 3PY 0.00000 0.00751 0.00000 0.00000 0.00000 100 3PZ -0.00044 0.00000 -0.00078 0.00000 0.00164 101 11 H 1S -0.00319 -0.00047 0.02261 0.00000 -0.01968 102 2S -0.03694 0.87848 1.40527 0.00000 0.04541 103 3PX 0.00000 0.00000 0.00000 0.01361 0.00000 104 3PY -0.00135 -0.00368 0.00319 0.00000 0.00378 105 3PZ 0.00132 0.00553 -0.00122 0.00000 -0.00877 106 12 B 1S 0.01055 0.00000 0.01791 0.00000 -0.13673 107 2S -0.00606 0.00000 0.00410 0.00000 0.01724 108 2PX 0.00000 0.00000 0.00000 0.23023 0.00000 109 2PY 0.00000 -0.06570 0.00000 0.00000 0.00000 110 2PZ -0.14677 0.00000 -0.05369 0.00000 -0.30765 111 3S 0.30713 0.00000 0.82994 0.00000 2.67399 112 3PX 0.00000 0.00000 0.00000 0.73766 0.00000 113 3PY 0.00000 -0.97715 0.00000 0.00000 0.00000 114 3PZ 0.04754 0.00000 0.76923 0.00000 -0.74585 115 4XX -0.00050 0.00000 -0.00093 0.00000 0.01460 116 4YY 0.01211 0.00000 0.01928 0.00000 0.01908 117 4ZZ -0.00324 0.00000 0.01864 0.00000 0.00742 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.01787 0.00000 120 4YZ 0.00000 0.00585 0.00000 0.00000 0.00000 31 32 33 34 35 (B2)--V (A1)--V (B2)--V (A1)--V (A1)--V Eigenvalues -- 0.45214 0.48963 0.50935 0.51657 0.61205 1 1 C 1S 0.04877 0.04477 -0.01969 0.01252 0.07459 2 2S -0.02327 -0.04047 0.02821 -0.01741 -0.09061 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.20898 0.07857 -0.05466 -0.02298 -0.01948 5 2PZ 0.03683 0.03445 0.17192 -0.22118 -0.12864 6 3S -1.31994 -1.28767 0.17146 -0.46028 -3.14208 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 1.07970 1.55041 -0.35282 -0.61075 1.55295 9 3PZ 0.31777 0.56683 1.06777 -0.84648 -1.63874 10 4XX 0.00983 0.02315 0.00266 -0.00902 0.03270 11 4YY -0.01300 0.02461 -0.00707 0.00284 -0.02968 12 4ZZ 0.02051 -0.03227 0.00328 0.00363 -0.01145 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 0.00119 -0.00110 0.02833 0.01295 -0.02653 16 2 C 1S -0.04877 0.04477 0.01969 0.01252 0.07459 17 2S 0.02327 -0.04047 -0.02821 -0.01741 -0.09061 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.20898 -0.07857 -0.05466 0.02298 0.01948 20 2PZ -0.03683 0.03445 -0.17192 -0.22118 -0.12864 21 3S 1.31994 -1.28767 -0.17146 -0.46028 -3.14208 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 1.07970 -1.55041 -0.35282 0.61075 -1.55295 24 3PZ -0.31777 0.56683 -1.06777 -0.84648 -1.63874 25 4XX -0.00983 0.02315 -0.00266 -0.00902 0.03270 26 4YY 0.01300 0.02461 0.00707 0.00284 -0.02968 27 4ZZ -0.02051 -0.03227 -0.00328 0.00363 -0.01145 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 0.00119 0.00110 0.02833 -0.01295 0.02653 31 3 C 1S 0.00119 0.03913 -0.08084 0.01723 -0.07032 32 2S -0.00912 -0.13356 0.08935 0.00788 -0.14811 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.04942 -0.05784 0.22371 -0.14142 -0.03971 35 2PZ 0.11619 0.15620 0.01881 -0.11082 -0.09438 36 3S 0.24163 -0.54195 2.42276 -0.51822 3.36722 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.54417 -0.25751 1.08349 -1.66923 1.53390 39 3PZ 0.36093 0.29711 -0.19188 -1.15009 -1.39640 40 4XX -0.00297 0.00526 -0.00115 0.00120 0.00389 41 4YY 0.00176 0.00127 0.01718 0.03335 -0.00791 42 4ZZ 0.00865 -0.01459 -0.01472 -0.02965 -0.02020 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 -0.02072 0.00053 -0.01479 -0.00078 -0.02177 46 4 C 1S 0.00000 -0.01697 0.00000 -0.09870 0.07083 47 2S 0.00000 -0.01943 0.00000 0.08189 -0.14909 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.07458 0.00000 0.17426 0.00000 0.00000 50 2PZ 0.00000 -0.09738 0.00000 -0.18192 0.15076 51 3S 0.00000 0.25620 0.00000 3.42105 -2.27463 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.05633 0.00000 2.12964 0.00000 0.00000 54 3PZ 0.00000 -0.57863 0.00000 -1.51655 2.21278 55 4XX 0.00000 0.00662 0.00000 -0.00599 0.01276 56 4YY 0.00000 -0.00096 0.00000 -0.01694 -0.05368 57 4ZZ 0.00000 -0.01983 0.00000 0.02936 0.01948 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 0.00112 0.00000 0.04575 0.00000 0.00000 61 5 C 1S -0.00119 0.03913 0.08084 0.01723 -0.07032 62 2S 0.00912 -0.13356 -0.08935 0.00788 -0.14811 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY -0.04942 0.05784 0.22371 0.14142 0.03971 65 2PZ -0.11619 0.15620 -0.01881 -0.11082 -0.09438 66 3S -0.24163 -0.54195 -2.42276 -0.51822 3.36722 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY -0.54417 0.25751 1.08349 1.66923 -1.53390 69 3PZ -0.36093 0.29711 0.19188 -1.15009 -1.39640 70 4XX 0.00297 0.00526 0.00115 0.00120 0.00389 71 4YY -0.00176 0.00127 -0.01718 0.03335 -0.00791 72 4ZZ -0.00865 -0.01459 0.01472 -0.02965 -0.02020 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 -0.02072 -0.00053 -0.01479 0.00078 0.02177 76 6 H 1S -0.07427 0.02766 -0.08466 -0.04687 -0.02624 77 2S -0.81215 -0.60446 0.50097 0.05475 -0.70017 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY -0.00713 0.01557 -0.00058 -0.00446 -0.00252 80 3PZ -0.00815 0.01268 0.01189 0.00623 -0.02334 81 7 H 1S 0.00000 0.03805 0.00000 -0.04824 -0.16844 82 2S 0.00000 1.45296 0.00000 0.70585 1.47169 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.02082 0.00000 0.00159 0.00000 0.00000 85 3PZ 0.00000 -0.00345 0.00000 0.00092 -0.00039 86 8 H 1S 0.07427 0.02766 0.08466 -0.04687 -0.02624 87 2S 0.81215 -0.60446 -0.50097 0.05475 -0.70017 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY -0.00713 -0.01557 -0.00058 0.00446 0.00252 90 3PZ 0.00815 0.01268 -0.01189 0.00623 -0.02334 91 9 H 1S 0.04545 -0.02400 0.09356 0.05709 0.02541 92 2S -0.66072 -0.31975 0.43199 -0.41234 0.56256 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00027 -0.00336 -0.00826 -0.01614 0.00293 95 3PZ 0.00771 -0.00626 -0.00253 -0.01695 -0.00336 96 10 H 1S 0.00000 -0.03347 0.00000 0.11745 0.13946 97 2S 0.00000 0.47804 0.00000 0.53594 -1.02939 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00242 0.00000 0.03162 0.00000 0.00000 100 3PZ 0.00000 -0.00295 0.00000 0.00703 0.01134 101 11 H 1S -0.04545 -0.02400 -0.09356 0.05709 0.02541 102 2S 0.66072 -0.31975 -0.43199 -0.41234 0.56256 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00027 0.00336 -0.00826 0.01614 -0.00293 105 3PZ -0.00771 -0.00626 0.00253 -0.01695 -0.00336 106 12 B 1S 0.00000 -0.06433 0.00000 0.01971 0.00899 107 2S 0.00000 -0.16705 0.00000 0.14644 -0.85737 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.01808 0.00000 0.12257 0.00000 0.00000 110 2PZ 0.00000 0.21128 0.00000 0.14443 0.03641 111 3S 0.00000 3.12380 0.00000 -1.89716 2.44802 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 2.36718 0.00000 0.78593 0.00000 0.00000 114 3PZ 0.00000 2.97659 0.00000 0.01171 2.86384 115 4XX 0.00000 0.00981 0.00000 -0.00605 -0.01818 116 4YY 0.00000 0.01335 0.00000 0.01931 -0.00967 117 4ZZ 0.00000 0.02400 0.00000 -0.02573 -0.04235 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 -0.01315 0.00000 0.00047 0.00000 0.00000 36 37 38 39 40 (B2)--V (B1)--V (A1)--V (B2)--V (B1)--V Eigenvalues -- 0.61754 0.67918 0.69096 0.73828 0.76097 1 1 C 1S 0.04095 0.00000 0.02142 0.05128 0.00000 2 2S -0.05649 0.00000 0.05798 0.04013 0.00000 3 2PX 0.00000 0.17208 0.00000 0.00000 0.14935 4 2PY -0.00662 0.00000 -0.04812 0.10408 0.00000 5 2PZ -0.21535 0.00000 -0.16701 -0.01807 0.00000 6 3S -1.28780 0.00000 -1.10623 -0.64813 0.00000 7 3PX 0.00000 0.01057 0.00000 0.00000 -0.14480 8 3PY -0.18600 0.00000 0.29378 -0.50607 0.00000 9 3PZ -1.40890 0.00000 -0.68310 -1.73875 0.00000 10 4XX -0.01236 0.00000 -0.00199 -0.03359 0.00000 11 4YY 0.01814 0.00000 0.01023 0.01424 0.00000 12 4ZZ -0.00786 0.00000 -0.00220 0.08162 0.00000 13 4XY 0.00000 -0.03161 0.00000 0.00000 0.02042 14 4XZ 0.00000 -0.00634 0.00000 0.00000 0.02042 15 4YZ 0.04110 0.00000 -0.03951 -0.00972 0.00000 16 2 C 1S -0.04095 0.00000 0.02142 -0.05128 0.00000 17 2S 0.05649 0.00000 0.05798 -0.04013 0.00000 18 2PX 0.00000 0.17208 0.00000 0.00000 0.14935 19 2PY -0.00662 0.00000 0.04812 0.10408 0.00000 20 2PZ 0.21535 0.00000 -0.16701 0.01807 0.00000 21 3S 1.28780 0.00000 -1.10623 0.64813 0.00000 22 3PX 0.00000 0.01057 0.00000 0.00000 -0.14480 23 3PY -0.18600 0.00000 -0.29378 -0.50607 0.00000 24 3PZ 1.40890 0.00000 -0.68310 1.73875 0.00000 25 4XX 0.01236 0.00000 -0.00199 0.03359 0.00000 26 4YY -0.01814 0.00000 0.01023 -0.01424 0.00000 27 4ZZ 0.00786 0.00000 -0.00220 -0.08162 0.00000 28 4XY 0.00000 0.03161 0.00000 0.00000 -0.02042 29 4XZ 0.00000 -0.00634 0.00000 0.00000 0.02042 30 4YZ 0.04110 0.00000 0.03951 -0.00972 0.00000 31 3 C 1S 0.00997 0.00000 -0.02712 0.03761 0.00000 32 2S -0.03358 0.00000 -0.06608 -0.15193 0.00000 33 2PX 0.00000 0.22215 0.00000 0.00000 0.49766 34 2PY -0.05451 0.00000 0.00952 0.19664 0.00000 35 2PZ 0.01449 0.00000 0.00460 0.50423 0.00000 36 3S -0.06398 0.00000 1.12973 -0.29610 0.00000 37 3PX 0.00000 -0.15674 0.00000 0.00000 -0.42035 38 3PY 1.10649 0.00000 0.23165 0.29931 0.00000 39 3PZ 2.40501 0.00000 -0.54659 1.12037 0.00000 40 4XX 0.00095 0.00000 0.00468 -0.01503 0.00000 41 4YY -0.01976 0.00000 -0.00324 0.01825 0.00000 42 4ZZ 0.01829 0.00000 -0.01965 -0.00013 0.00000 43 4XY 0.00000 -0.00028 0.00000 0.00000 0.03111 44 4XZ 0.00000 0.00310 0.00000 0.00000 -0.00131 45 4YZ -0.03688 0.00000 -0.03778 0.01575 0.00000 46 4 C 1S 0.00000 0.00000 0.03464 0.00000 0.00000 47 2S 0.00000 0.00000 -0.17753 0.00000 0.00000 48 2PX 0.00000 0.14963 0.00000 0.00000 0.64807 49 2PY 0.39640 0.00000 0.00000 -0.26966 0.00000 50 2PZ 0.00000 0.00000 0.15263 0.00000 0.00000 51 3S 0.00000 0.00000 -0.29366 0.00000 0.00000 52 3PX 0.00000 -0.06783 0.00000 0.00000 -0.54081 53 3PY 1.94419 0.00000 0.00000 1.90905 0.00000 54 3PZ 0.00000 0.00000 0.52493 0.00000 0.00000 55 4XX 0.00000 0.00000 -0.01133 0.00000 0.00000 56 4YY 0.00000 0.00000 -0.02613 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.02786 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.00229 0.00000 0.00000 -0.03866 60 4YZ -0.02952 0.00000 0.00000 0.02972 0.00000 61 5 C 1S -0.00997 0.00000 -0.02712 -0.03761 0.00000 62 2S 0.03358 0.00000 -0.06608 0.15193 0.00000 63 2PX 0.00000 0.22215 0.00000 0.00000 0.49766 64 2PY -0.05451 0.00000 -0.00952 0.19664 0.00000 65 2PZ -0.01449 0.00000 0.00460 -0.50423 0.00000 66 3S 0.06398 0.00000 1.12973 0.29610 0.00000 67 3PX 0.00000 -0.15674 0.00000 0.00000 -0.42035 68 3PY 1.10649 0.00000 -0.23165 0.29931 0.00000 69 3PZ -2.40501 0.00000 -0.54659 -1.12037 0.00000 70 4XX -0.00095 0.00000 0.00468 0.01503 0.00000 71 4YY 0.01976 0.00000 -0.00324 -0.01825 0.00000 72 4ZZ -0.01829 0.00000 -0.01965 0.00013 0.00000 73 4XY 0.00000 0.00028 0.00000 0.00000 -0.03111 74 4XZ 0.00000 0.00310 0.00000 0.00000 -0.00131 75 4YZ -0.03688 0.00000 0.03778 0.01575 0.00000 76 6 H 1S -0.04552 0.00000 0.17368 0.13075 0.00000 77 2S 0.00759 0.00000 -0.14925 0.05933 0.00000 78 3PX 0.00000 -0.00546 0.00000 0.00000 0.00485 79 3PY 0.00655 0.00000 0.01212 -0.00209 0.00000 80 3PZ 0.02390 0.00000 -0.00032 -0.02682 0.00000 81 7 H 1S 0.00000 0.00000 0.37809 0.00000 0.00000 82 2S 0.00000 0.00000 1.08409 0.00000 0.00000 83 3PX 0.00000 0.00742 0.00000 0.00000 0.00636 84 3PY 0.00425 0.00000 0.00000 0.00388 0.00000 85 3PZ 0.00000 0.00000 0.02438 0.00000 0.00000 86 8 H 1S 0.04552 0.00000 0.17368 -0.13075 0.00000 87 2S -0.00759 0.00000 -0.14925 -0.05933 0.00000 88 3PX 0.00000 -0.00546 0.00000 0.00000 0.00485 89 3PY 0.00655 0.00000 -0.01212 -0.00209 0.00000 90 3PZ -0.02390 0.00000 -0.00032 0.02682 0.00000 91 9 H 1S 0.08820 0.00000 0.06783 0.05531 0.00000 92 2S -0.26349 0.00000 0.00874 -0.16661 0.00000 93 3PX 0.00000 0.00574 0.00000 0.00000 -0.00309 94 3PY 0.00949 0.00000 -0.00184 -0.01096 0.00000 95 3PZ 0.02329 0.00000 0.00236 -0.00913 0.00000 96 10 H 1S 0.00000 0.00000 0.15211 0.00000 0.00000 97 2S 0.00000 0.00000 -0.39327 0.00000 0.00000 98 3PX 0.00000 0.00206 0.00000 0.00000 -0.00243 99 3PY -0.01508 0.00000 0.00000 0.03031 0.00000 100 3PZ 0.00000 0.00000 0.00687 0.00000 0.00000 101 11 H 1S -0.08820 0.00000 0.06783 -0.05531 0.00000 102 2S 0.26349 0.00000 0.00874 0.16661 0.00000 103 3PX 0.00000 0.00574 0.00000 0.00000 -0.00309 104 3PY 0.00949 0.00000 0.00184 -0.01096 0.00000 105 3PZ -0.02329 0.00000 0.00236 0.00913 0.00000 106 12 B 1S 0.00000 0.00000 0.02955 0.00000 0.00000 107 2S 0.00000 0.00000 0.74368 0.00000 0.00000 108 2PX 0.00000 1.07705 0.00000 0.00000 -0.44875 109 2PY 0.50056 0.00000 0.00000 0.07092 0.00000 110 2PZ 0.00000 0.00000 -0.66358 0.00000 0.00000 111 3S 0.00000 0.00000 -1.35086 0.00000 0.00000 112 3PX 0.00000 -1.06611 0.00000 0.00000 0.61960 113 3PY -1.52321 0.00000 0.00000 -1.58118 0.00000 114 3PZ 0.00000 0.00000 2.14212 0.00000 0.00000 115 4XX 0.00000 0.00000 -0.02886 0.00000 0.00000 116 4YY 0.00000 0.00000 0.05395 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.12946 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.02644 0.00000 0.00000 -0.03836 120 4YZ -0.01944 0.00000 0.00000 -0.07580 0.00000 41 42 43 44 45 (A1)--V (A2)--V (A1)--V (B2)--V (B2)--V Eigenvalues -- 0.78817 0.80228 0.80421 0.81753 0.82602 1 1 C 1S -0.00621 0.00000 -0.00055 -0.00392 -0.03751 2 2S -0.01895 0.00000 -0.00657 -0.30901 0.09349 3 2PX 0.00000 0.45057 0.00000 0.00000 0.00000 4 2PY -0.29791 0.00000 -0.07210 -0.07713 -0.15522 5 2PZ -0.23035 0.00000 0.01228 -0.39424 -0.14792 6 3S -0.57932 0.00000 0.37092 0.22519 -0.69893 7 3PX 0.00000 -0.37640 0.00000 0.00000 0.00000 8 3PY 0.70124 0.00000 -0.03886 0.16806 -0.54340 9 3PZ -0.08481 0.00000 -0.02835 0.42141 -1.29066 10 4XX 0.02984 0.00000 0.00098 0.01447 0.04273 11 4YY -0.06624 0.00000 -0.01741 -0.06125 -0.07085 12 4ZZ -0.00032 0.00000 0.03339 -0.02364 -0.03302 13 4XY 0.00000 -0.02115 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.03517 0.00000 0.00000 0.00000 15 4YZ 0.02185 0.00000 0.00571 -0.00461 -0.04972 16 2 C 1S -0.00621 0.00000 -0.00055 0.00392 0.03751 17 2S -0.01895 0.00000 -0.00657 0.30901 -0.09349 18 2PX 0.00000 -0.45057 0.00000 0.00000 0.00000 19 2PY 0.29791 0.00000 0.07210 -0.07713 -0.15522 20 2PZ -0.23035 0.00000 0.01228 0.39424 0.14792 21 3S -0.57932 0.00000 0.37092 -0.22519 0.69893 22 3PX 0.00000 0.37640 0.00000 0.00000 0.00000 23 3PY -0.70124 0.00000 0.03886 0.16806 -0.54340 24 3PZ -0.08481 0.00000 -0.02835 -0.42141 1.29066 25 4XX 0.02984 0.00000 0.00098 -0.01447 -0.04273 26 4YY -0.06624 0.00000 -0.01741 0.06125 0.07085 27 4ZZ -0.00032 0.00000 0.03339 0.02364 0.03302 28 4XY 0.00000 -0.02115 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.03517 0.00000 0.00000 0.00000 30 4YZ -0.02185 0.00000 -0.00571 -0.00461 -0.04972 31 3 C 1S -0.04732 0.00000 0.02635 0.06290 -0.01753 32 2S -0.06757 0.00000 -0.43439 0.25523 0.06171 33 2PX 0.00000 -0.60090 0.00000 0.00000 0.00000 34 2PY 0.28427 0.00000 -0.39522 -0.09936 0.16313 35 2PZ 0.07414 0.00000 -0.35558 -0.03923 0.04082 36 3S 0.70777 0.00000 0.11551 -0.04656 -0.07649 37 3PX 0.00000 0.64271 0.00000 0.00000 0.00000 38 3PY -0.09486 0.00000 -0.01191 0.13050 0.70687 39 3PZ -0.34983 0.00000 0.66044 0.17380 1.56695 40 4XX 0.04661 0.00000 -0.00063 -0.06561 0.01517 41 4YY -0.08900 0.00000 -0.02022 0.10408 -0.01929 42 4ZZ -0.03237 0.00000 -0.04256 0.11702 -0.01392 43 4XY 0.00000 -0.02627 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.03428 0.00000 0.00000 0.00000 45 4YZ 0.04409 0.00000 0.02046 0.01453 -0.00839 46 4 C 1S 0.04227 0.00000 -0.09978 0.00000 0.00000 47 2S -0.23160 0.00000 -0.35324 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.62841 0.36012 50 2PZ 0.04484 0.00000 -0.13668 0.00000 0.00000 51 3S 0.01297 0.00000 0.76722 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.89189 1.44173 54 3PZ 0.53099 0.00000 -0.32944 0.00000 0.00000 55 4XX -0.01056 0.00000 0.08962 0.00000 0.00000 56 4YY 0.07159 0.00000 -0.14349 0.00000 0.00000 57 4ZZ -0.06692 0.00000 -0.14883 0.00000 0.00000 58 4XY 0.00000 0.03566 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 -0.04222 0.03397 61 5 C 1S -0.04732 0.00000 0.02635 -0.06290 0.01753 62 2S -0.06757 0.00000 -0.43439 -0.25523 -0.06171 63 2PX 0.00000 0.60090 0.00000 0.00000 0.00000 64 2PY -0.28427 0.00000 0.39522 -0.09936 0.16313 65 2PZ 0.07414 0.00000 -0.35558 0.03923 -0.04082 66 3S 0.70777 0.00000 0.11551 0.04656 0.07649 67 3PX 0.00000 -0.64271 0.00000 0.00000 0.00000 68 3PY 0.09486 0.00000 0.01191 0.13050 0.70687 69 3PZ -0.34983 0.00000 0.66044 -0.17380 -1.56695 70 4XX 0.04661 0.00000 -0.00063 0.06561 -0.01517 71 4YY -0.08900 0.00000 -0.02022 -0.10408 0.01929 72 4ZZ -0.03237 0.00000 -0.04256 -0.11702 0.01392 73 4XY 0.00000 -0.02627 0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.03428 0.00000 0.00000 0.00000 75 4YZ -0.04409 0.00000 -0.02046 0.01453 -0.00839 76 6 H 1S -0.27354 0.00000 -0.04075 -0.10645 -0.15865 77 2S -0.09230 0.00000 0.10039 -0.08621 0.10346 78 3PX 0.00000 -0.00524 0.00000 0.00000 0.00000 79 3PY 0.00277 0.00000 0.00018 -0.01087 -0.02872 80 3PZ 0.01137 0.00000 -0.01292 0.00554 -0.02966 81 7 H 1S -0.00375 0.00000 0.02221 0.00000 0.00000 82 2S 0.59137 0.00000 0.19017 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 -0.01711 -0.03192 85 3PZ 0.00177 0.00000 0.00413 0.00000 0.00000 86 8 H 1S -0.27354 0.00000 -0.04075 0.10645 0.15865 87 2S -0.09230 0.00000 0.10039 0.08621 -0.10346 88 3PX 0.00000 0.00524 0.00000 0.00000 0.00000 89 3PY -0.00277 0.00000 -0.00018 -0.01087 -0.02872 90 3PZ 0.01137 0.00000 -0.01292 -0.00554 0.02966 91 9 H 1S -0.42707 0.00000 -0.07946 0.33401 -0.08202 92 2S 0.22792 0.00000 -0.28459 -0.03300 -0.05281 93 3PX 0.00000 0.00815 0.00000 0.00000 0.00000 94 3PY 0.01004 0.00000 0.00582 -0.02349 0.01096 95 3PZ -0.01436 0.00000 0.00028 0.01167 0.02061 96 10 H 1S -0.17560 0.00000 -0.52240 0.00000 0.00000 97 2S -0.14166 0.00000 0.27185 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00113 0.01608 100 3PZ -0.00218 0.00000 -0.03705 0.00000 0.00000 101 11 H 1S -0.42707 0.00000 -0.07946 -0.33401 0.08202 102 2S 0.22792 0.00000 -0.28459 0.03300 0.05281 103 3PX 0.00000 -0.00815 0.00000 0.00000 0.00000 104 3PY -0.01004 0.00000 -0.00582 -0.02349 0.01096 105 3PZ -0.01436 0.00000 0.00028 -0.01167 -0.02061 106 12 B 1S 0.05065 0.00000 0.01751 0.00000 0.00000 107 2S 0.16660 0.00000 -0.00438 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 -0.19816 -1.07519 110 2PZ -0.06903 0.00000 -0.15299 0.00000 0.00000 111 3S 0.22474 0.00000 -0.41551 0.00000 0.00000 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.30971 -0.31483 114 3PZ 0.88418 0.00000 0.22616 0.00000 0.00000 115 4XX -0.04239 0.00000 -0.02269 0.00000 0.00000 116 4YY 0.14339 0.00000 0.01519 0.00000 0.00000 117 4ZZ -0.02976 0.00000 0.00921 0.00000 0.00000 118 4XY 0.00000 0.03585 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 0.04067 0.09563 46 47 48 49 50 (A1)--V (B1)--V (A2)--V (B1)--V (A1)--V Eigenvalues -- 0.83743 0.85615 0.86862 0.93698 0.98932 1 1 C 1S 0.08613 0.00000 0.00000 0.00000 0.02501 2 2S -0.07283 0.00000 0.00000 0.00000 0.06116 3 2PX 0.00000 0.46991 -0.62580 -0.57682 0.00000 4 2PY 0.24972 0.00000 0.00000 0.00000 -0.21484 5 2PZ -0.08285 0.00000 0.00000 0.00000 0.37153 6 3S -0.95897 0.00000 0.00000 0.00000 -2.36152 7 3PX 0.00000 -0.54930 0.93423 1.16669 0.00000 8 3PY 0.36586 0.00000 0.00000 0.00000 1.74924 9 3PZ -0.39094 0.00000 0.00000 0.00000 -1.86274 10 4XX -0.06488 0.00000 0.00000 0.00000 0.02532 11 4YY 0.07887 0.00000 0.00000 0.00000 -0.04042 12 4ZZ 0.04628 0.00000 0.00000 0.00000 -0.01138 13 4XY 0.00000 -0.00919 0.01404 0.00618 0.00000 14 4XZ 0.00000 0.01883 0.00057 0.00335 0.00000 15 4YZ 0.02336 0.00000 0.00000 0.00000 0.04539 16 2 C 1S 0.08613 0.00000 0.00000 0.00000 0.02501 17 2S -0.07283 0.00000 0.00000 0.00000 0.06116 18 2PX 0.00000 0.46991 0.62580 -0.57682 0.00000 19 2PY -0.24972 0.00000 0.00000 0.00000 0.21484 20 2PZ -0.08285 0.00000 0.00000 0.00000 0.37153 21 3S -0.95897 0.00000 0.00000 0.00000 -2.36152 22 3PX 0.00000 -0.54930 -0.93423 1.16669 0.00000 23 3PY -0.36586 0.00000 0.00000 0.00000 -1.74924 24 3PZ -0.39094 0.00000 0.00000 0.00000 -1.86274 25 4XX -0.06488 0.00000 0.00000 0.00000 0.02532 26 4YY 0.07887 0.00000 0.00000 0.00000 -0.04042 27 4ZZ 0.04628 0.00000 0.00000 0.00000 -0.01138 28 4XY 0.00000 0.00919 0.01404 -0.00618 0.00000 29 4XZ 0.00000 0.01883 -0.00057 0.00335 0.00000 30 4YZ -0.02336 0.00000 0.00000 0.00000 -0.04539 31 3 C 1S -0.06288 0.00000 0.00000 0.00000 0.01207 32 2S 0.19995 0.00000 0.00000 0.00000 0.25589 33 2PX 0.00000 0.28177 -0.47215 0.45500 0.00000 34 2PY 0.01580 0.00000 0.00000 0.00000 -0.20958 35 2PZ -0.26773 0.00000 0.00000 0.00000 0.04199 36 3S 1.05110 0.00000 0.00000 0.00000 2.09537 37 3PX 0.00000 -0.49967 0.79993 -1.12227 0.00000 38 3PY 0.76558 0.00000 0.00000 0.00000 1.58371 39 3PZ -0.34701 0.00000 0.00000 0.00000 -1.21803 40 4XX 0.03151 0.00000 0.00000 0.00000 -0.03079 41 4YY -0.01153 0.00000 0.00000 0.00000 0.05216 42 4ZZ -0.02684 0.00000 0.00000 0.00000 0.07906 43 4XY 0.00000 -0.01911 -0.01441 0.00572 0.00000 44 4XZ 0.00000 -0.03001 -0.01366 0.00661 0.00000 45 4YZ 0.04805 0.00000 0.00000 0.00000 0.06447 46 4 C 1S 0.02905 0.00000 0.00000 0.00000 0.01740 47 2S -0.14133 0.00000 0.00000 0.00000 0.43497 48 2PX 0.00000 -0.75286 0.00000 -0.39962 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.01574 0.00000 0.00000 0.00000 -0.70021 51 3S -0.93577 0.00000 0.00000 0.00000 -2.07295 52 3PX 0.00000 1.17002 0.00000 1.05703 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PZ 1.06272 0.00000 0.00000 0.00000 3.05765 55 4XX -0.00044 0.00000 0.00000 0.00000 0.00539 56 4YY -0.02021 0.00000 0.00000 0.00000 0.00987 57 4ZZ -0.02171 0.00000 0.00000 0.00000 0.02687 58 4XY 0.00000 0.00000 0.02362 0.00000 0.00000 59 4XZ 0.00000 0.02690 0.00000 -0.01031 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.06288 0.00000 0.00000 0.00000 0.01207 62 2S 0.19995 0.00000 0.00000 0.00000 0.25589 63 2PX 0.00000 0.28177 0.47215 0.45500 0.00000 64 2PY -0.01580 0.00000 0.00000 0.00000 0.20958 65 2PZ -0.26773 0.00000 0.00000 0.00000 0.04199 66 3S 1.05110 0.00000 0.00000 0.00000 2.09537 67 3PX 0.00000 -0.49967 -0.79993 -1.12227 0.00000 68 3PY -0.76558 0.00000 0.00000 0.00000 -1.58371 69 3PZ -0.34701 0.00000 0.00000 0.00000 -1.21803 70 4XX 0.03151 0.00000 0.00000 0.00000 -0.03079 71 4YY -0.01153 0.00000 0.00000 0.00000 0.05216 72 4ZZ -0.02684 0.00000 0.00000 0.00000 0.07906 73 4XY 0.00000 0.01911 -0.01441 -0.00572 0.00000 74 4XZ 0.00000 -0.03001 0.01366 0.00661 0.00000 75 4YZ -0.04805 0.00000 0.00000 0.00000 -0.06447 76 6 H 1S 0.25022 0.00000 0.00000 0.00000 -0.09318 77 2S -0.31468 0.00000 0.00000 0.00000 -0.74295 78 3PX 0.00000 -0.00435 0.00551 0.01366 0.00000 79 3PY 0.01207 0.00000 0.00000 0.00000 0.02562 80 3PZ -0.00005 0.00000 0.00000 0.00000 -0.02279 81 7 H 1S -0.12169 0.00000 0.00000 0.00000 -0.05267 82 2S 0.44538 0.00000 0.00000 0.00000 2.67530 83 3PX 0.00000 0.00890 0.00000 -0.02112 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ -0.01095 0.00000 0.00000 0.00000 0.02235 86 8 H 1S 0.25022 0.00000 0.00000 0.00000 -0.09318 87 2S -0.31468 0.00000 0.00000 0.00000 -0.74295 88 3PX 0.00000 -0.00435 -0.00551 0.01366 0.00000 89 3PY -0.01207 0.00000 0.00000 0.00000 -0.02562 90 3PZ -0.00005 0.00000 0.00000 0.00000 -0.02279 91 9 H 1S -0.23022 0.00000 0.00000 0.00000 -0.07204 92 2S 0.56897 0.00000 0.00000 0.00000 0.92900 93 3PX 0.00000 -0.00295 0.00768 -0.01738 0.00000 94 3PY 0.01266 0.00000 0.00000 0.00000 0.02202 95 3PZ -0.00758 0.00000 0.00000 0.00000 -0.00624 96 10 H 1S -0.05380 0.00000 0.00000 0.00000 0.08163 97 2S -0.50929 0.00000 0.00000 0.00000 -1.41810 98 3PX 0.00000 0.01333 0.00000 0.01486 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00226 0.00000 0.00000 0.00000 0.06418 101 11 H 1S -0.23022 0.00000 0.00000 0.00000 -0.07204 102 2S 0.56897 0.00000 0.00000 0.00000 0.92900 103 3PX 0.00000 -0.00295 -0.00768 -0.01738 0.00000 104 3PY -0.01266 0.00000 0.00000 0.00000 -0.02202 105 3PZ -0.00758 0.00000 0.00000 0.00000 -0.00624 106 12 B 1S -0.07042 0.00000 0.00000 0.00000 -0.00893 107 2S 0.96218 0.00000 0.00000 0.00000 0.35398 108 2PX 0.00000 -0.22982 0.00000 0.10014 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.60175 0.00000 0.00000 0.00000 -0.23419 111 3S -0.35583 0.00000 0.00000 0.00000 0.13874 112 3PX 0.00000 0.56888 0.00000 -0.75769 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PZ 0.20973 0.00000 0.00000 0.00000 4.17440 115 4XX 0.07943 0.00000 0.00000 0.00000 0.04306 116 4YY 0.00031 0.00000 0.00000 0.00000 0.03633 117 4ZZ 0.01102 0.00000 0.00000 0.00000 -0.04516 118 4XY 0.00000 0.00000 -0.03688 0.00000 0.00000 119 4XZ 0.00000 0.00964 0.00000 -0.01814 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 -- 1.00632 1.01162 1.03225 1.03475 1.05596 1 1 C 1S -0.00940 0.03177 0.04031 0.01536 0.01123 2 2S -0.05284 -0.07621 -0.31128 -0.07369 0.10475 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.21137 -0.18970 -0.57547 -0.35659 -0.38291 5 2PZ -0.15335 0.19494 0.05594 0.00090 -0.41680 6 3S 0.63286 -0.14774 0.29541 -0.06444 0.49013 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -1.12712 0.70184 1.67938 1.14048 1.09911 9 3PZ 0.71699 -0.60210 -0.03956 -0.08250 1.93733 10 4XX -0.00245 -0.01506 -0.05937 -0.02725 -0.01288 11 4YY -0.02494 -0.01502 0.11415 0.06044 -0.01637 12 4ZZ 0.03077 0.04153 -0.03384 -0.01864 0.07727 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 -0.02102 -0.03848 -0.10542 -0.04586 -0.02345 16 2 C 1S 0.00940 0.03177 -0.04031 0.01536 0.01123 17 2S 0.05284 -0.07621 0.31128 -0.07369 0.10475 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.21137 0.18970 -0.57547 0.35659 0.38291 20 2PZ 0.15335 0.19494 -0.05594 0.00090 -0.41680 21 3S -0.63286 -0.14774 -0.29541 -0.06444 0.49013 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -1.12712 -0.70184 1.67938 -1.14048 -1.09911 24 3PZ -0.71699 -0.60210 0.03956 -0.08250 1.93733 25 4XX 0.00245 -0.01506 0.05937 -0.02725 -0.01288 26 4YY 0.02494 -0.01502 -0.11415 0.06044 -0.01637 27 4ZZ -0.03077 0.04153 0.03384 -0.01864 0.07727 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 -0.02102 0.03848 -0.10542 0.04586 0.02345 31 3 C 1S -0.03229 0.01767 -0.00441 -0.01284 0.00485 32 2S 0.27884 0.15600 0.18886 0.33007 0.26797 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.55070 0.34183 -0.03248 -0.36389 -0.00409 35 2PZ 0.36087 -0.32784 0.13544 0.19593 -0.40935 36 3S 0.06954 -0.49455 -0.30704 -0.49690 -1.15244 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 1.95362 -1.40156 -0.18416 1.18144 0.67875 39 3PZ -1.17754 0.82137 -0.05325 -0.59152 1.61916 40 4XX 0.04017 -0.01455 0.02158 0.02812 -0.00982 41 4YY -0.08144 -0.00538 -0.03938 -0.02792 0.09531 42 4ZZ 0.04888 0.05452 0.02197 0.02111 -0.05228 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 0.09391 -0.03090 0.06919 0.04612 -0.04067 46 4 C 1S 0.00000 -0.02326 0.00000 -0.02033 0.00939 47 2S 0.00000 0.49316 0.00000 0.46110 0.19510 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00028 0.00000 0.06432 0.00000 0.00000 50 2PZ 0.00000 0.55407 0.00000 0.35647 -0.34791 51 3S 0.00000 0.08167 0.00000 -1.54304 -1.40588 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.31975 0.00000 0.05595 0.00000 0.00000 54 3PZ 0.00000 -2.44389 0.00000 -0.42221 0.69110 55 4XX 0.00000 0.02797 0.00000 0.05025 -0.02469 56 4YY 0.00000 0.09732 0.00000 0.07382 -0.06655 57 4ZZ 0.00000 -0.06871 0.00000 -0.11339 0.12774 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 -0.06171 0.00000 0.01953 0.00000 0.00000 61 5 C 1S 0.03229 0.01767 0.00441 -0.01284 0.00485 62 2S -0.27884 0.15600 -0.18886 0.33007 0.26797 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY -0.55070 -0.34183 -0.03248 0.36389 0.00409 65 2PZ -0.36087 -0.32784 -0.13544 0.19593 -0.40935 66 3S -0.06954 -0.49455 0.30704 -0.49690 -1.15244 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 1.95362 1.40156 -0.18416 -1.18144 -0.67875 69 3PZ 1.17754 0.82137 0.05325 -0.59152 1.61916 70 4XX -0.04017 -0.01455 -0.02158 0.02812 -0.00982 71 4YY 0.08144 -0.00538 0.03938 -0.02792 0.09531 72 4ZZ -0.04888 0.05452 -0.02197 0.02111 -0.05228 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 0.09391 0.03090 0.06919 -0.04612 0.04067 76 6 H 1S -0.08542 0.11448 0.52646 0.25766 0.16499 77 2S 0.68657 -0.58110 -1.64744 -0.92975 -0.22495 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY -0.02365 0.03462 0.08935 0.03868 0.02764 80 3PZ 0.02116 -0.01960 -0.03283 -0.03679 -0.00889 81 7 H 1S 0.00000 -0.22201 0.00000 0.35806 0.14513 82 2S 0.00000 1.95330 0.00000 -1.28946 -0.79595 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY -0.00003 0.00000 0.01676 0.00000 0.00000 85 3PZ 0.00000 0.02652 0.00000 -0.05004 -0.02711 86 8 H 1S 0.08542 0.11448 -0.52646 0.25766 0.16499 87 2S -0.68657 -0.58110 1.64744 -0.92975 -0.22495 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY -0.02365 -0.03462 0.08935 -0.03868 -0.02764 90 3PZ -0.02116 -0.01960 0.03283 -0.03679 -0.00889 91 9 H 1S -0.42557 0.18735 -0.15291 -0.21392 0.18945 92 2S 1.86333 -0.98527 0.24265 1.13481 -0.28596 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.08314 -0.05146 0.03185 0.03784 -0.01493 95 3PZ -0.04872 0.01997 0.00735 -0.05222 0.00972 96 10 H 1S 0.00000 -0.38186 0.00000 -0.27569 0.28264 97 2S 0.00000 1.87183 0.00000 0.94508 -0.68670 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.02643 0.00000 0.02478 0.00000 0.00000 100 3PZ 0.00000 -0.08979 0.00000 -0.06655 0.03646 101 11 H 1S 0.42557 0.18735 0.15291 -0.21392 0.18945 102 2S -1.86333 -0.98527 -0.24265 1.13481 -0.28596 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.08314 0.05146 0.03185 -0.03784 0.01493 105 3PZ 0.04872 0.01997 -0.00735 -0.05222 0.00972 106 12 B 1S 0.00000 -0.04027 0.00000 0.06025 0.03242 107 2S 0.00000 -0.00856 0.00000 -0.24670 -0.49638 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY -0.10253 0.00000 -0.00071 0.00000 0.00000 110 2PZ 0.00000 -0.25078 0.00000 0.30057 0.13033 111 3S 0.00000 0.04483 0.00000 1.78619 3.59568 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 0.10398 0.00000 0.82969 0.00000 0.00000 114 3PZ 0.00000 2.66678 0.00000 -0.70909 -0.01681 115 4XX 0.00000 0.06099 0.00000 -0.10767 -0.06203 116 4YY 0.00000 0.03674 0.00000 -0.05548 0.12597 117 4ZZ 0.00000 -0.11408 0.00000 0.22454 -0.06155 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 -0.06538 0.00000 0.11019 0.00000 0.00000 56 57 58 59 60 (A1)--V (B2)--V (B2)--V (A1)--V (A1)--V Eigenvalues -- 1.11342 1.13403 1.16343 1.18817 1.26624 1 1 C 1S 0.00043 -0.00067 0.02688 0.01122 0.03567 2 2S -0.22495 0.26878 0.58178 -0.10981 0.77626 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.34075 -0.00019 0.00579 0.21703 0.05235 5 2PZ 0.33928 0.35429 -0.54985 0.05857 -0.03019 6 3S 0.19470 -1.87736 -1.50730 -0.64183 -3.37917 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.43947 -0.56941 0.22373 -0.23422 -0.19929 9 3PZ -1.01494 -2.34726 2.63362 -0.90827 -0.65194 10 4XX -0.04256 -0.00057 -0.02903 0.01558 0.00490 11 4YY 0.09590 0.05519 0.07108 -0.02491 0.03039 12 4ZZ -0.06787 -0.03947 0.07029 -0.01520 0.05809 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 -0.05918 -0.04682 -0.02732 0.00736 -0.05281 16 2 C 1S 0.00043 0.00067 -0.02688 0.01122 0.03567 17 2S -0.22495 -0.26878 -0.58178 -0.10981 0.77626 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.34075 -0.00019 0.00579 -0.21703 -0.05235 20 2PZ 0.33928 -0.35429 0.54985 0.05857 -0.03019 21 3S 0.19470 1.87736 1.50730 -0.64183 -3.37917 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.43947 -0.56941 0.22373 0.23422 0.19929 24 3PZ -1.01494 2.34726 -2.63362 -0.90827 -0.65194 25 4XX -0.04256 0.00057 0.02903 0.01558 0.00490 26 4YY 0.09590 -0.05519 -0.07108 -0.02491 0.03039 27 4ZZ -0.06787 0.03947 -0.07029 -0.01520 0.05809 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 0.05918 -0.04682 -0.02732 -0.00736 0.05281 31 3 C 1S -0.00684 -0.01266 -0.01421 -0.01258 0.01901 32 2S -0.52848 -0.35032 -0.79434 -0.11933 0.58808 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.23888 -0.32291 0.06674 0.23951 0.17583 35 2PZ 0.12273 -0.47738 0.03756 -0.22316 0.12586 36 3S 1.36632 1.48677 3.41548 1.48348 -0.95921 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.45875 2.07898 -0.06756 -0.47172 -1.21224 39 3PZ -0.84984 3.62028 -0.37673 -0.15707 -1.77572 40 4XX -0.01724 0.02088 -0.00545 -0.02082 -0.00541 41 4YY -0.03501 0.01258 -0.09248 0.01912 -0.01484 42 4ZZ -0.00988 -0.09207 0.01830 0.00606 0.09019 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 -0.06069 0.09805 0.03785 0.02702 -0.01663 46 4 C 1S -0.01379 0.00000 0.00000 0.01000 -0.03869 47 2S -0.74364 0.00000 0.00000 0.23797 -1.02224 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 -0.70790 -0.12382 0.00000 0.00000 50 2PZ -0.22956 0.00000 0.00000 -0.12970 -0.16326 51 3S 1.98412 0.00000 0.00000 -0.36179 5.09764 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 4.96077 1.00981 0.00000 0.00000 54 3PZ 0.41949 0.00000 0.00000 0.52487 0.58197 55 4XX -0.01099 0.00000 0.00000 -0.00745 0.00858 56 4YY -0.05824 0.00000 0.00000 0.02724 0.06192 57 4ZZ -0.02674 0.00000 0.00000 0.00203 -0.19588 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 -0.10271 -0.05221 0.00000 0.00000 61 5 C 1S -0.00684 0.01266 0.01421 -0.01258 0.01901 62 2S -0.52848 0.35032 0.79434 -0.11933 0.58808 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY -0.23888 -0.32291 0.06674 -0.23951 -0.17583 65 2PZ 0.12273 0.47738 -0.03756 -0.22316 0.12586 66 3S 1.36632 -1.48677 -3.41548 1.48348 -0.95921 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.45875 2.07898 -0.06756 0.47172 1.21224 69 3PZ -0.84984 -3.62028 0.37673 -0.15707 -1.77572 70 4XX -0.01724 -0.02088 0.00545 -0.02082 -0.00541 71 4YY -0.03501 -0.01258 0.09248 0.01912 -0.01484 72 4ZZ -0.00988 0.09207 -0.01830 0.00606 0.09019 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 0.06069 0.09805 0.03785 -0.02702 0.01663 76 6 H 1S 0.36601 0.04335 0.18857 -0.21506 0.17980 77 2S -1.06149 -0.16170 0.42307 0.13758 0.36124 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.05866 0.00293 -0.01474 -0.04104 -0.02076 80 3PZ -0.01256 0.00371 0.03110 -0.02746 -0.00187 81 7 H 1S 0.00613 0.00000 0.00000 0.96928 0.07662 82 2S -0.60086 0.00000 0.00000 -0.84779 0.50287 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.01107 0.02086 0.00000 0.00000 85 3PZ -0.01721 0.00000 0.00000 -0.07372 -0.00455 86 8 H 1S 0.36601 -0.04335 -0.18857 -0.21506 0.17980 87 2S -1.06149 0.16170 -0.42307 0.13758 0.36124 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY -0.05866 0.00293 -0.01474 0.04104 0.02076 90 3PZ -0.01256 -0.00371 -0.03110 -0.02746 -0.00187 91 9 H 1S 0.15164 -0.12166 -0.11409 0.04186 0.07979 92 2S -0.40931 -0.05830 -0.32445 -0.49235 0.16304 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY -0.02725 -0.00889 -0.01746 -0.03503 -0.01843 95 3PZ 0.01427 0.00081 0.01826 0.01259 -0.03548 96 10 H 1S 0.16455 0.00000 0.00000 -0.09642 -0.49605 97 2S -0.73144 0.00000 0.00000 -0.13234 -0.72003 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00328 0.01337 0.00000 0.00000 100 3PZ 0.04814 0.00000 0.00000 0.00267 0.03097 101 11 H 1S 0.15164 0.12166 0.11409 0.04186 0.07979 102 2S -0.40931 0.05830 0.32445 -0.49235 0.16304 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.02725 -0.00889 -0.01746 0.03503 0.01843 105 3PZ 0.01427 -0.00081 -0.01826 0.01259 -0.03548 106 12 B 1S 0.00924 0.00000 0.00000 -0.01002 -0.03031 107 2S 0.18876 0.00000 0.00000 -0.49692 -0.80016 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 -0.14670 -0.09173 0.00000 0.00000 110 2PZ 0.28511 0.00000 0.00000 0.43087 -0.16238 111 3S -0.42304 0.00000 0.00000 0.38142 1.92483 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 0.00000 -1.21868 2.93199 0.00000 0.00000 114 3PZ -0.84100 0.00000 0.00000 0.28094 1.64411 115 4XX -0.05376 0.00000 0.00000 -0.06196 0.02497 116 4YY -0.08181 0.00000 0.00000 -0.18319 0.01923 117 4ZZ 0.16666 0.00000 0.00000 0.25573 -0.04994 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 -0.02969 0.14729 0.00000 0.00000 61 62 63 64 65 (B2)--V (B2)--V (A1)--V (A2)--V (B1)--V Eigenvalues -- 1.28277 1.30655 1.39455 1.39743 1.40915 1 1 C 1S -0.03996 -0.00442 0.00715 0.00000 0.00000 2 2S -1.06589 -0.34276 0.39011 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.02598 -0.02434 4 2PY -0.06913 0.42521 0.06738 0.00000 0.00000 5 2PZ -0.05691 -0.07524 -0.00601 0.00000 0.00000 6 3S 3.65563 -0.89069 -1.23629 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.08788 -0.12932 8 3PY 0.48844 -1.53796 -1.60427 0.00000 0.00000 9 3PZ 0.80162 -0.10592 -0.44169 0.00000 0.00000 10 4XX 0.01058 0.04716 0.00656 0.00000 0.00000 11 4YY -0.13625 0.01030 0.05404 0.00000 0.00000 12 4ZZ -0.00746 -0.10594 -0.00163 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 -0.19652 -0.25876 14 4XZ 0.00000 0.00000 0.00000 -0.22780 0.02730 15 4YZ 0.03056 -0.03398 -0.06841 0.00000 0.00000 16 2 C 1S 0.03996 0.00442 0.00715 0.00000 0.00000 17 2S 1.06589 0.34276 0.39011 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.02598 -0.02434 19 2PY -0.06913 0.42521 -0.06738 0.00000 0.00000 20 2PZ 0.05691 0.07524 -0.00601 0.00000 0.00000 21 3S -3.65563 0.89069 -1.23629 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.08788 -0.12932 23 3PY 0.48844 -1.53796 1.60427 0.00000 0.00000 24 3PZ -0.80162 0.10592 -0.44169 0.00000 0.00000 25 4XX -0.01058 -0.04716 0.00656 0.00000 0.00000 26 4YY 0.13625 -0.01030 0.05404 0.00000 0.00000 27 4ZZ 0.00746 0.10594 -0.00163 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 -0.19652 0.25876 29 4XZ 0.00000 0.00000 0.00000 0.22780 0.02730 30 4YZ 0.03056 -0.03398 0.06841 0.00000 0.00000 31 3 C 1S -0.03376 0.00457 -0.01746 0.00000 0.00000 32 2S -0.86606 0.39091 -0.56927 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00047 0.01478 34 2PY 0.08090 0.31253 0.05125 0.00000 0.00000 35 2PZ 0.05993 -0.24630 -0.04496 0.00000 0.00000 36 3S 3.42529 0.54227 2.08090 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 -0.05449 0.02941 38 3PY -0.51969 -0.16911 -1.28396 0.00000 0.00000 39 3PZ -0.71532 2.03393 0.02451 0.00000 0.00000 40 4XX 0.00204 -0.04360 0.00433 0.00000 0.00000 41 4YY -0.10926 0.01136 -0.04279 0.00000 0.00000 42 4ZZ 0.00511 0.08244 -0.03233 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 -0.10053 0.10345 44 4XZ 0.00000 0.00000 0.00000 -0.19357 -0.01788 45 4YZ 0.04357 0.04488 0.07259 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.01927 0.00000 0.00000 47 2S 0.00000 0.00000 0.84868 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.01638 49 2PY -0.08461 0.02186 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 -0.27735 0.00000 0.00000 51 3S 0.00000 0.00000 -0.94997 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 -0.08205 53 3PY 0.63339 1.94760 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.06720 0.00000 0.00000 55 4XX 0.00000 0.00000 -0.03712 0.00000 0.00000 56 4YY 0.00000 0.00000 0.07638 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.06485 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.19396 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.10033 60 4YZ -0.05570 0.05091 0.00000 0.00000 0.00000 61 5 C 1S 0.03376 -0.00457 -0.01746 0.00000 0.00000 62 2S 0.86606 -0.39091 -0.56927 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 -0.00047 0.01478 64 2PY 0.08090 0.31253 -0.05125 0.00000 0.00000 65 2PZ -0.05993 0.24630 -0.04496 0.00000 0.00000 66 3S -3.42529 -0.54227 2.08090 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.05449 0.02941 68 3PY -0.51969 -0.16911 1.28396 0.00000 0.00000 69 3PZ 0.71532 -2.03393 0.02451 0.00000 0.00000 70 4XX -0.00204 0.04360 0.00433 0.00000 0.00000 71 4YY 0.10926 -0.01136 -0.04279 0.00000 0.00000 72 4ZZ -0.00511 -0.08244 -0.03233 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 -0.10053 -0.10345 74 4XZ 0.00000 0.00000 0.00000 0.19357 -0.01788 75 4YZ 0.04357 0.04488 -0.07259 0.00000 0.00000 76 6 H 1S -0.28095 0.34425 0.45606 0.00000 0.00000 77 2S -0.44945 0.67082 0.60691 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 -0.05175 -0.10273 79 3PY 0.02590 -0.01453 -0.01936 0.00000 0.00000 80 3PZ -0.00344 0.01201 -0.04116 0.00000 0.00000 81 7 H 1S 0.00000 0.00000 -0.12998 0.00000 0.00000 82 2S 0.00000 0.00000 0.11239 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 -0.17881 84 3PY -0.03327 0.03711 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.02756 0.00000 0.00000 86 8 H 1S 0.28095 -0.34425 0.45606 0.00000 0.00000 87 2S 0.44945 -0.67082 0.60691 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.05175 -0.10273 89 3PY 0.02590 -0.01453 0.01936 0.00000 0.00000 90 3PZ 0.00344 -0.01201 -0.04116 0.00000 0.00000 91 9 H 1S -0.27778 -0.30537 -0.47358 0.00000 0.00000 92 2S -0.41849 -0.55292 -0.65612 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 -0.01697 -0.03000 94 3PY -0.02411 0.00699 -0.01922 0.00000 0.00000 95 3PZ -0.00196 0.04010 -0.02440 0.00000 0.00000 96 10 H 1S 0.00000 0.00000 0.16220 0.00000 0.00000 97 2S 0.00000 0.00000 0.10688 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 -0.04829 99 3PY 0.02676 0.05974 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.01140 0.00000 0.00000 101 11 H 1S 0.27778 0.30537 -0.47358 0.00000 0.00000 102 2S 0.41849 0.55292 -0.65612 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.01697 -0.03000 104 3PY -0.02411 0.00699 0.01922 0.00000 0.00000 105 3PZ 0.00196 -0.04010 -0.02440 0.00000 0.00000 106 12 B 1S 0.00000 0.00000 -0.03734 0.00000 0.00000 107 2S 0.00000 0.00000 -0.84076 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 -0.12929 109 2PY 0.07700 0.04824 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 -0.42166 0.00000 0.00000 111 3S 0.00000 0.00000 -0.46399 0.00000 0.00000 112 3PX 0.00000 0.00000 0.00000 0.00000 0.22075 113 3PY -0.68596 -0.24237 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 -0.03013 0.00000 0.00000 115 4XX 0.00000 0.00000 0.08836 0.00000 0.00000 116 4YY 0.00000 0.00000 -0.12639 0.00000 0.00000 117 4ZZ 0.00000 0.00000 -0.01630 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.65104 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.74721 120 4YZ -0.12005 -0.13163 0.00000 0.00000 0.00000 66 67 68 69 70 (A1)--V (B1)--V (A2)--V (B2)--V (A2)--V Eigenvalues -- 1.48841 1.55973 1.58330 1.61771 1.62215 1 1 C 1S -0.05512 0.00000 0.00000 0.02890 0.00000 2 2S -1.07042 0.00000 0.00000 0.56508 0.00000 3 2PX 0.00000 0.00303 0.09409 0.00000 0.06321 4 2PY 0.10976 0.00000 0.00000 -0.26034 0.00000 5 2PZ -0.30985 0.00000 0.00000 -0.04885 0.00000 6 3S 3.36738 0.00000 0.00000 -2.54292 0.00000 7 3PX 0.00000 -0.02266 0.03883 0.00000 -0.06286 8 3PY -1.70905 0.00000 0.00000 2.90024 0.00000 9 3PZ 0.74473 0.00000 0.00000 -1.00173 0.00000 10 4XX 0.03496 0.00000 0.00000 -0.01294 0.00000 11 4YY -0.00412 0.00000 0.00000 0.02562 0.00000 12 4ZZ -0.10917 0.00000 0.00000 0.00353 0.00000 13 4XY 0.00000 0.02946 0.22233 0.00000 0.21029 14 4XZ 0.00000 -0.14112 -0.13501 0.00000 -0.21898 15 4YZ -0.07262 0.00000 0.00000 0.07311 0.00000 16 2 C 1S -0.05512 0.00000 0.00000 -0.02890 0.00000 17 2S -1.07042 0.00000 0.00000 -0.56508 0.00000 18 2PX 0.00000 0.00303 -0.09409 0.00000 -0.06321 19 2PY -0.10976 0.00000 0.00000 -0.26034 0.00000 20 2PZ -0.30985 0.00000 0.00000 0.04885 0.00000 21 3S 3.36738 0.00000 0.00000 2.54292 0.00000 22 3PX 0.00000 -0.02266 -0.03883 0.00000 0.06286 23 3PY 1.70905 0.00000 0.00000 2.90024 0.00000 24 3PZ 0.74473 0.00000 0.00000 1.00173 0.00000 25 4XX 0.03496 0.00000 0.00000 0.01294 0.00000 26 4YY -0.00412 0.00000 0.00000 -0.02562 0.00000 27 4ZZ -0.10917 0.00000 0.00000 -0.00353 0.00000 28 4XY 0.00000 -0.02946 0.22233 0.00000 0.21029 29 4XZ 0.00000 -0.14112 0.13501 0.00000 0.21898 30 4YZ 0.07262 0.00000 0.00000 0.07311 0.00000 31 3 C 1S -0.00251 0.00000 0.00000 0.02786 0.00000 32 2S 0.12614 0.00000 0.00000 0.61126 0.00000 33 2PX 0.00000 0.07156 0.02973 0.00000 -0.11196 34 2PY 0.06209 0.00000 0.00000 0.28746 0.00000 35 2PZ 0.06422 0.00000 0.00000 -0.04496 0.00000 36 3S -0.45248 0.00000 0.00000 -2.10814 0.00000 37 3PX 0.00000 -0.02146 0.05567 0.00000 0.08907 38 3PY 0.35405 0.00000 0.00000 -2.80103 0.00000 39 3PZ -0.37313 0.00000 0.00000 1.69323 0.00000 40 4XX -0.02401 0.00000 0.00000 -0.02257 0.00000 41 4YY 0.11993 0.00000 0.00000 0.02852 0.00000 42 4ZZ -0.07223 0.00000 0.00000 0.00384 0.00000 43 4XY 0.00000 -0.33080 -0.23288 0.00000 0.37854 44 4XZ 0.00000 0.21169 -0.25353 0.00000 -0.21742 45 4YZ -0.01971 0.00000 0.00000 0.06933 0.00000 46 4 C 1S 0.00419 0.00000 0.00000 0.00000 0.00000 47 2S 0.28542 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.08886 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.26662 0.00000 50 2PZ -0.35604 0.00000 0.00000 0.00000 0.00000 51 3S 0.01629 0.00000 0.00000 0.00000 0.00000 52 3PX 0.00000 -0.07964 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.15596 0.00000 54 3PZ 2.56585 0.00000 0.00000 0.00000 0.00000 55 4XX -0.05258 0.00000 0.00000 0.00000 0.00000 56 4YY 0.07404 0.00000 0.00000 0.00000 0.00000 57 4ZZ -0.00079 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.44904 0.00000 -0.20837 59 4XZ 0.00000 0.45684 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.09498 0.00000 61 5 C 1S -0.00251 0.00000 0.00000 -0.02786 0.00000 62 2S 0.12614 0.00000 0.00000 -0.61126 0.00000 63 2PX 0.00000 0.07156 -0.02973 0.00000 0.11196 64 2PY -0.06209 0.00000 0.00000 0.28746 0.00000 65 2PZ 0.06422 0.00000 0.00000 0.04496 0.00000 66 3S -0.45248 0.00000 0.00000 2.10814 0.00000 67 3PX 0.00000 -0.02146 -0.05567 0.00000 -0.08907 68 3PY -0.35405 0.00000 0.00000 -2.80103 0.00000 69 3PZ -0.37313 0.00000 0.00000 -1.69323 0.00000 70 4XX -0.02401 0.00000 0.00000 0.02257 0.00000 71 4YY 0.11993 0.00000 0.00000 -0.02852 0.00000 72 4ZZ -0.07223 0.00000 0.00000 -0.00384 0.00000 73 4XY 0.00000 0.33080 -0.23288 0.00000 0.37854 74 4XZ 0.00000 0.21169 0.25353 0.00000 0.21742 75 4YZ 0.01971 0.00000 0.00000 0.06933 0.00000 76 6 H 1S 0.13155 0.00000 0.00000 -0.49774 0.00000 77 2S 0.26018 0.00000 0.00000 -0.88448 0.00000 78 3PX 0.00000 0.03544 0.15536 0.00000 0.12553 79 3PY -0.00395 0.00000 0.00000 -0.01888 0.00000 80 3PZ -0.01848 0.00000 0.00000 0.03166 0.00000 81 7 H 1S -0.25718 0.00000 0.00000 0.00000 0.00000 82 2S -0.81769 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 -0.07856 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 -0.00871 0.00000 85 3PZ 0.04957 0.00000 0.00000 0.00000 0.00000 86 8 H 1S 0.13155 0.00000 0.00000 0.49774 0.00000 87 2S 0.26018 0.00000 0.00000 0.88448 0.00000 88 3PX 0.00000 0.03544 -0.15536 0.00000 -0.12553 89 3PY 0.00395 0.00000 0.00000 -0.01888 0.00000 90 3PZ -0.01848 0.00000 0.00000 -0.03166 0.00000 91 9 H 1S 0.16153 0.00000 0.00000 -0.56491 0.00000 92 2S 0.19229 0.00000 0.00000 -1.00087 0.00000 93 3PX 0.00000 0.18326 0.05789 0.00000 -0.22306 94 3PY -0.02255 0.00000 0.00000 0.01822 0.00000 95 3PZ -0.03687 0.00000 0.00000 -0.02965 0.00000 96 10 H 1S -0.65863 0.00000 0.00000 0.00000 0.00000 97 2S -1.05554 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.19828 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.03228 0.00000 100 3PZ -0.01825 0.00000 0.00000 0.00000 0.00000 101 11 H 1S 0.16153 0.00000 0.00000 0.56491 0.00000 102 2S 0.19229 0.00000 0.00000 1.00087 0.00000 103 3PX 0.00000 0.18326 -0.05789 0.00000 0.22306 104 3PY 0.02255 0.00000 0.00000 0.01822 0.00000 105 3PZ -0.03687 0.00000 0.00000 0.02965 0.00000 106 12 B 1S 0.00486 0.00000 0.00000 0.00000 0.00000 107 2S 0.16049 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 -0.07755 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.53961 0.00000 110 2PZ -0.26483 0.00000 0.00000 0.00000 0.00000 111 3S -3.33331 0.00000 0.00000 0.00000 0.00000 112 3PX 0.00000 0.12870 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.26752 0.00000 114 3PZ -2.82530 0.00000 0.00000 0.00000 0.00000 115 4XX 0.10009 0.00000 0.00000 0.00000 0.00000 116 4YY -0.22796 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.07150 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 -0.36533 0.00000 0.04700 119 4XZ 0.00000 0.25575 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.17958 0.00000 71 72 73 74 75 (B1)--V (A1)--V (B2)--V (A1)--V (A1)--V Eigenvalues -- 1.63740 1.75572 1.84680 1.86781 2.00385 1 1 C 1S 0.00000 -0.05672 0.01196 -0.02837 -0.03176 2 2S 0.00000 -0.56377 -0.25604 -0.52558 -0.62033 3 2PX -0.07433 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.08895 0.30713 0.13174 0.19345 5 2PZ 0.00000 0.03703 0.25632 0.06735 0.15079 6 3S 0.00000 5.24980 -0.06754 2.89391 2.82328 7 3PX 0.03232 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -1.85061 -0.34051 -0.99363 -2.06378 9 3PZ 0.00000 1.22247 -0.43945 0.76799 0.62292 10 4XX 0.00000 0.13869 -0.04932 -0.27316 0.02534 11 4YY 0.00000 -0.04150 0.13777 0.11088 -0.08612 12 4ZZ 0.00000 -0.02518 -0.15102 0.08147 0.08603 13 4XY -0.08578 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.34851 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.13600 0.17782 -0.08764 0.10972 16 2 C 1S 0.00000 -0.05672 -0.01196 -0.02837 -0.03176 17 2S 0.00000 -0.56377 0.25604 -0.52558 -0.62033 18 2PX -0.07433 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.08895 0.30713 -0.13174 -0.19345 20 2PZ 0.00000 0.03703 -0.25632 0.06735 0.15079 21 3S 0.00000 5.24980 0.06754 2.89391 2.82328 22 3PX 0.03232 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 1.85061 -0.34051 0.99363 2.06378 24 3PZ 0.00000 1.22247 0.43945 0.76799 0.62292 25 4XX 0.00000 0.13869 0.04932 -0.27316 0.02534 26 4YY 0.00000 -0.04150 -0.13777 0.11088 -0.08612 27 4ZZ 0.00000 -0.02518 0.15102 0.08147 0.08603 28 4XY 0.08578 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.34851 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.13600 0.17782 0.08764 -0.10972 31 3 C 1S 0.00000 0.04565 0.00381 0.02292 0.01108 32 2S 0.00000 0.76893 -0.01946 0.47309 0.02114 33 2PX -0.02270 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 -0.00742 0.01682 0.02815 0.03033 35 2PZ 0.00000 -0.17128 0.10412 -0.18297 0.14690 36 3S 0.00000 -6.01080 -0.06030 -3.72585 -1.96404 37 3PX -0.00301 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 -3.14032 0.05772 -2.35367 -1.45667 39 3PZ 0.00000 2.22599 0.10872 1.65663 0.50899 40 4XX 0.00000 0.07072 -0.01155 -0.28833 -0.16512 41 4YY 0.00000 -0.04559 -0.13234 0.08271 0.12803 42 4ZZ 0.00000 -0.02730 0.13318 0.09259 -0.01051 43 4XY -0.11655 0.00000 0.00000 0.00000 0.00000 44 4XZ -0.34224 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 -0.08334 -0.12775 -0.02197 -0.09505 46 4 C 1S 0.00000 -0.06296 0.00000 -0.04507 -0.02322 47 2S 0.00000 -0.95144 0.00000 -0.68591 -0.40357 48 2PX 0.11670 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 -0.19001 0.00000 0.00000 50 2PZ 0.00000 0.16981 0.00000 0.09217 0.05379 51 3S 0.00000 6.28210 0.00000 4.34831 2.80536 52 3PX -0.05346 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.41434 0.00000 0.00000 54 3PZ 0.00000 -4.99722 0.00000 -3.14428 -1.22072 55 4XX 0.00000 0.09444 0.00000 -0.22307 -0.23188 56 4YY 0.00000 -0.10248 0.00000 0.06820 -0.07360 57 4ZZ 0.00000 0.08208 0.00000 0.11349 0.31130 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.37115 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 -0.15791 0.00000 0.00000 61 5 C 1S 0.00000 0.04565 -0.00381 0.02292 0.01108 62 2S 0.00000 0.76893 0.01946 0.47309 0.02114 63 2PX -0.02270 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00742 0.01682 -0.02815 -0.03033 65 2PZ 0.00000 -0.17128 -0.10412 -0.18297 0.14690 66 3S 0.00000 -6.01080 0.06030 -3.72585 -1.96404 67 3PX -0.00301 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 3.14032 0.05772 2.35367 1.45667 69 3PZ 0.00000 2.22599 -0.10872 1.65663 0.50899 70 4XX 0.00000 0.07072 0.01155 -0.28833 -0.16512 71 4YY 0.00000 -0.04559 0.13234 0.08271 0.12803 72 4ZZ 0.00000 -0.02730 -0.13318 0.09259 -0.01051 73 4XY 0.11655 0.00000 0.00000 0.00000 0.00000 74 4XZ -0.34224 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.08334 -0.12775 0.02197 0.09505 76 6 H 1S 0.00000 -0.00960 0.03113 -0.09716 0.35055 77 2S 0.00000 0.25239 0.01715 0.10539 0.41809 78 3PX -0.12359 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 -0.01665 0.00602 -0.01759 0.10167 80 3PZ 0.00000 -0.03654 0.03906 0.03769 0.04852 81 7 H 1S 0.00000 0.08117 0.00000 -0.34233 0.59537 82 2S 0.00000 -0.54669 0.00000 0.20326 -1.33629 83 3PX 0.03534 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 -0.26752 0.00000 0.00000 85 3PZ 0.00000 0.00190 0.00000 0.07427 -0.14148 86 8 H 1S 0.00000 -0.00960 -0.03113 -0.09716 0.35055 87 2S 0.00000 0.25239 -0.01715 0.10539 0.41809 88 3PX -0.12359 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.01665 0.00602 0.01759 -0.10167 90 3PZ 0.00000 -0.03654 -0.03906 0.03769 0.04852 91 9 H 1S 0.00000 -0.37357 -0.05187 -0.33657 -0.26439 92 2S 0.00000 -0.76251 0.01986 -0.76093 -0.31890 93 3PX -0.06025 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.04597 0.04244 0.04859 0.04734 95 3PZ 0.00000 -0.02816 0.03117 -0.02620 -0.03918 96 10 H 1S 0.00000 0.46348 0.00000 0.23112 -0.22526 97 2S 0.00000 1.23007 0.00000 0.65859 0.25144 98 3PX 0.22221 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 -0.02684 0.00000 0.00000 100 3PZ 0.00000 0.03548 0.00000 0.01316 -0.07412 101 11 H 1S 0.00000 -0.37357 0.05187 -0.33657 -0.26439 102 2S 0.00000 -0.76251 -0.01986 -0.76093 -0.31890 103 3PX -0.06025 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 -0.04597 0.04244 -0.04859 -0.04734 105 3PZ 0.00000 -0.02816 -0.03117 -0.02620 -0.03918 106 12 B 1S 0.00000 0.01404 0.00000 -0.07074 -0.00192 107 2S 0.00000 -0.17060 0.00000 -0.59827 -0.44312 108 2PX 0.03881 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 -0.05528 0.00000 0.00000 110 2PZ 0.00000 -0.24924 0.00000 -0.34395 -0.08044 111 3S 0.00000 -3.39355 0.00000 -0.72739 -2.38820 112 3PX 0.00050 0.00000 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 0.20948 0.00000 0.00000 114 3PZ 0.00000 -2.16233 0.00000 -0.21407 -2.44309 115 4XX 0.00000 0.62486 0.00000 -0.62226 0.18363 116 4YY 0.00000 -0.49760 0.00000 0.08176 0.54424 117 4ZZ 0.00000 -0.06022 0.00000 0.39120 -0.64091 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ -0.03900 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.73501 0.00000 0.00000 76 77 78 79 80 (A1)--V (B2)--V (B1)--V (B2)--V (A2)--V Eigenvalues -- 2.06995 2.07252 2.08976 2.11648 2.11754 1 1 C 1S -0.02439 0.01298 0.00000 0.00738 0.00000 2 2S -0.77346 -0.33880 0.00000 0.17506 0.00000 3 2PX 0.00000 0.00000 -0.00413 0.00000 -0.05481 4 2PY 0.19502 0.21065 0.00000 -0.08877 0.00000 5 2PZ -0.03649 -0.10809 0.00000 -0.07676 0.00000 6 3S 3.70461 -0.17947 0.00000 -0.48224 0.00000 7 3PX 0.00000 0.00000 -0.42837 0.00000 -0.39442 8 3PY -2.08820 -0.19740 0.00000 -0.24550 0.00000 9 3PZ 1.17232 0.17729 0.00000 0.03031 0.00000 10 4XX 0.15526 -0.15203 0.00000 0.23093 0.00000 11 4YY -0.06733 -0.00531 0.00000 -0.23021 0.00000 12 4ZZ 0.01760 0.05139 0.00000 0.03869 0.00000 13 4XY 0.00000 0.00000 0.46642 0.00000 0.35358 14 4XZ 0.00000 0.00000 0.15989 0.00000 -0.12249 15 4YZ 0.14376 -0.08059 0.00000 0.29673 0.00000 16 2 C 1S -0.02439 -0.01298 0.00000 -0.00738 0.00000 17 2S -0.77346 0.33880 0.00000 -0.17506 0.00000 18 2PX 0.00000 0.00000 -0.00413 0.00000 0.05481 19 2PY -0.19502 0.21065 0.00000 -0.08877 0.00000 20 2PZ -0.03649 0.10809 0.00000 0.07676 0.00000 21 3S 3.70461 0.17947 0.00000 0.48224 0.00000 22 3PX 0.00000 0.00000 -0.42837 0.00000 0.39442 23 3PY 2.08820 -0.19740 0.00000 -0.24550 0.00000 24 3PZ 1.17232 -0.17729 0.00000 -0.03031 0.00000 25 4XX 0.15526 0.15203 0.00000 -0.23093 0.00000 26 4YY -0.06733 0.00531 0.00000 0.23021 0.00000 27 4ZZ 0.01760 -0.05139 0.00000 -0.03869 0.00000 28 4XY 0.00000 0.00000 -0.46642 0.00000 0.35358 29 4XZ 0.00000 0.00000 0.15989 0.00000 0.12249 30 4YZ -0.14376 -0.08059 0.00000 0.29673 0.00000 31 3 C 1S 0.03544 0.00918 0.00000 -0.00724 0.00000 32 2S 0.38733 -0.21441 0.00000 -0.23765 0.00000 33 2PX 0.00000 0.00000 -0.02562 0.00000 -0.01207 34 2PY -0.01640 -0.21294 0.00000 -0.12986 0.00000 35 2PZ -0.11843 -0.09505 0.00000 -0.06627 0.00000 36 3S -3.68140 0.01569 0.00000 0.59724 0.00000 37 3PX 0.00000 0.00000 0.08189 0.00000 -0.32596 38 3PY -1.75210 0.36017 0.00000 0.27592 0.00000 39 3PZ 1.31967 0.26381 0.00000 0.44702 0.00000 40 4XX 0.17450 -0.06196 0.00000 -0.27083 0.00000 41 4YY -0.17632 0.31838 0.00000 0.24770 0.00000 42 4ZZ 0.03293 -0.30591 0.00000 -0.02567 0.00000 43 4XY 0.00000 0.00000 -0.11898 0.00000 -0.11075 44 4XZ 0.00000 0.00000 -0.20322 0.00000 0.30538 45 4YZ 0.27253 0.11420 0.00000 -0.30334 0.00000 46 4 C 1S -0.01309 0.00000 0.00000 0.00000 0.00000 47 2S -0.44339 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.03660 0.00000 0.00000 49 2PY 0.00000 0.21283 0.00000 -0.17844 0.00000 50 2PZ 0.06022 0.00000 0.00000 0.00000 0.00000 51 3S 3.27867 0.00000 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.08331 0.00000 0.00000 53 3PY 0.00000 -0.43243 0.00000 0.64842 0.00000 54 3PZ -2.57494 0.00000 0.00000 0.00000 0.00000 55 4XX 0.24916 0.00000 0.00000 0.00000 0.00000 56 4YY 0.23457 0.00000 0.00000 0.00000 0.00000 57 4ZZ -0.36058 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 -0.20040 59 4XZ 0.00000 0.00000 -0.14423 0.00000 0.00000 60 4YZ 0.00000 0.49313 0.00000 0.09421 0.00000 61 5 C 1S 0.03544 -0.00918 0.00000 0.00724 0.00000 62 2S 0.38733 0.21441 0.00000 0.23765 0.00000 63 2PX 0.00000 0.00000 -0.02562 0.00000 0.01207 64 2PY 0.01640 -0.21294 0.00000 -0.12986 0.00000 65 2PZ -0.11843 0.09505 0.00000 0.06627 0.00000 66 3S -3.68140 -0.01569 0.00000 -0.59724 0.00000 67 3PX 0.00000 0.00000 0.08189 0.00000 0.32596 68 3PY 1.75210 0.36017 0.00000 0.27592 0.00000 69 3PZ 1.31967 -0.26381 0.00000 -0.44702 0.00000 70 4XX 0.17450 0.06196 0.00000 0.27083 0.00000 71 4YY -0.17632 -0.31838 0.00000 -0.24770 0.00000 72 4ZZ 0.03293 0.30591 0.00000 0.02567 0.00000 73 4XY 0.00000 0.00000 0.11898 0.00000 -0.11075 74 4XZ 0.00000 0.00000 -0.20322 0.00000 -0.30538 75 4YZ -0.27253 0.11420 0.00000 -0.30334 0.00000 76 6 H 1S 0.30625 -0.00835 0.00000 0.37276 0.00000 77 2S 0.48556 0.05561 0.00000 -0.02384 0.00000 78 3PX 0.00000 0.00000 0.29210 0.00000 0.29528 79 3PY 0.12411 -0.04954 0.00000 0.14103 0.00000 80 3PZ 0.02668 0.01278 0.00000 -0.02911 0.00000 81 7 H 1S 0.04911 0.00000 0.00000 0.00000 0.00000 82 2S -0.88863 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 -0.25113 0.00000 0.00000 84 3PY 0.00000 -0.22524 0.00000 0.05287 0.00000 85 3PZ 0.01016 0.00000 0.00000 0.00000 0.00000 86 8 H 1S 0.30625 0.00835 0.00000 -0.37276 0.00000 87 2S 0.48556 -0.05561 0.00000 0.02384 0.00000 88 3PX 0.00000 0.00000 0.29210 0.00000 -0.29528 89 3PY -0.12411 -0.04954 0.00000 0.14103 0.00000 90 3PZ 0.02668 -0.01278 0.00000 0.02911 0.00000 91 9 H 1S 0.12544 -0.02554 0.00000 -0.35645 0.00000 92 2S -0.54438 0.04283 0.00000 0.09295 0.00000 93 3PX 0.00000 0.00000 -0.02472 0.00000 0.23929 94 3PY -0.09700 -0.05306 0.00000 0.13328 0.00000 95 3PZ 0.05498 -0.14463 0.00000 -0.07449 0.00000 96 10 H 1S 0.51693 0.00000 0.00000 0.00000 0.00000 97 2S 0.50768 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 -0.11945 0.00000 0.00000 99 3PY 0.00000 0.19950 0.00000 0.07657 0.00000 100 3PZ 0.17359 0.00000 0.00000 0.00000 0.00000 101 11 H 1S 0.12544 0.02554 0.00000 0.35645 0.00000 102 2S -0.54438 -0.04283 0.00000 -0.09295 0.00000 103 3PX 0.00000 0.00000 -0.02472 0.00000 -0.23929 104 3PY 0.09700 -0.05306 0.00000 0.13328 0.00000 105 3PZ 0.05498 0.14463 0.00000 0.07449 0.00000 106 12 B 1S -0.02510 0.00000 0.00000 0.00000 0.00000 107 2S -0.62009 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.15919 0.00000 0.00000 109 2PY 0.00000 0.12685 0.00000 -0.22821 0.00000 110 2PZ -0.27559 0.00000 0.00000 0.00000 0.00000 111 3S -2.17557 0.00000 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.44795 0.00000 0.00000 113 3PY 0.00000 0.41718 0.00000 0.21088 0.00000 114 3PZ -2.21112 0.00000 0.00000 0.00000 0.00000 115 4XX -0.17561 0.00000 0.00000 0.00000 0.00000 116 4YY 0.23813 0.00000 0.00000 0.00000 0.00000 117 4ZZ -0.05341 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.56923 119 4XZ 0.00000 0.00000 0.46287 0.00000 0.00000 120 4YZ 0.00000 0.41007 0.00000 -0.09145 0.00000 81 82 83 84 85 (A1)--V (A1)--V (B1)--V (B2)--V (A2)--V Eigenvalues -- 2.15283 2.18609 2.20395 2.28185 2.36371 1 1 C 1S 0.00959 0.00228 0.00000 -0.01170 0.00000 2 2S 0.26990 -0.28982 0.00000 -0.25548 0.00000 3 2PX 0.00000 0.00000 -0.03396 0.00000 -0.05494 4 2PY 0.08110 0.20161 0.00000 0.06264 0.00000 5 2PZ 0.29333 0.01101 0.00000 -0.24344 0.00000 6 3S -0.60979 0.07139 0.00000 -0.39968 0.00000 7 3PX 0.00000 0.00000 0.38752 0.00000 0.02392 8 3PY -0.11601 -0.50043 0.00000 -0.29793 0.00000 9 3PZ -0.48463 0.26846 0.00000 0.39391 0.00000 10 4XX 0.16865 -0.07973 0.00000 -0.28356 0.00000 11 4YY 0.12592 -0.08933 0.00000 -0.11573 0.00000 12 4ZZ -0.23561 0.13129 0.00000 0.33632 0.00000 13 4XY 0.00000 0.00000 -0.09347 0.00000 0.24419 14 4XZ 0.00000 0.00000 0.21992 0.00000 0.46531 15 4YZ 0.13545 -0.19811 0.00000 0.09667 0.00000 16 2 C 1S 0.00959 0.00228 0.00000 0.01170 0.00000 17 2S 0.26990 -0.28982 0.00000 0.25548 0.00000 18 2PX 0.00000 0.00000 -0.03396 0.00000 0.05494 19 2PY -0.08110 -0.20161 0.00000 0.06264 0.00000 20 2PZ 0.29333 0.01101 0.00000 0.24344 0.00000 21 3S -0.60979 0.07139 0.00000 0.39968 0.00000 22 3PX 0.00000 0.00000 0.38752 0.00000 -0.02392 23 3PY 0.11601 0.50043 0.00000 -0.29793 0.00000 24 3PZ -0.48463 0.26846 0.00000 -0.39391 0.00000 25 4XX 0.16865 -0.07973 0.00000 0.28356 0.00000 26 4YY 0.12592 -0.08933 0.00000 0.11573 0.00000 27 4ZZ -0.23561 0.13129 0.00000 -0.33632 0.00000 28 4XY 0.00000 0.00000 0.09347 0.00000 0.24419 29 4XZ 0.00000 0.00000 0.21992 0.00000 -0.46531 30 4YZ -0.13545 0.19811 0.00000 0.09667 0.00000 31 3 C 1S 0.00931 0.01446 0.00000 0.01424 0.00000 32 2S 0.46807 0.15281 0.00000 0.45913 0.00000 33 2PX 0.00000 0.00000 -0.01321 0.00000 0.11361 34 2PY 0.17943 0.12173 0.00000 0.13001 0.00000 35 2PZ -0.08565 0.13036 0.00000 -0.22176 0.00000 36 3S -0.27807 -0.43776 0.00000 0.34133 0.00000 37 3PX 0.00000 0.00000 -0.60190 0.00000 0.19668 38 3PY -0.47572 -0.65330 0.00000 -0.14615 0.00000 39 3PZ 0.35565 -0.33336 0.00000 0.96384 0.00000 40 4XX 0.29548 0.17262 0.00000 0.38854 0.00000 41 4YY 0.13793 -0.27425 0.00000 -0.00654 0.00000 42 4ZZ -0.35674 0.10742 0.00000 -0.28853 0.00000 43 4XY 0.00000 0.00000 -0.39206 0.00000 0.20371 44 4XZ 0.00000 0.00000 -0.00248 0.00000 0.03563 45 4YZ -0.04235 -0.29878 0.00000 -0.17360 0.00000 46 4 C 1S 0.01620 0.00339 0.00000 0.00000 0.00000 47 2S 0.06144 0.66226 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.03540 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.26729 0.00000 50 2PZ 0.00887 -0.33957 0.00000 0.00000 0.00000 51 3S 0.19623 0.43923 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.72063 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 1.27764 0.00000 54 3PZ -0.11519 0.39783 0.00000 0.00000 0.00000 55 4XX 0.18720 0.49759 0.00000 0.00000 0.00000 56 4YY -0.38967 -0.24373 0.00000 0.00000 0.00000 57 4ZZ 0.20186 -0.09092 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.64670 59 4XZ 0.00000 0.00000 -0.42628 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.20048 0.00000 61 5 C 1S 0.00931 0.01446 0.00000 -0.01424 0.00000 62 2S 0.46807 0.15281 0.00000 -0.45913 0.00000 63 2PX 0.00000 0.00000 -0.01321 0.00000 -0.11361 64 2PY -0.17943 -0.12173 0.00000 0.13001 0.00000 65 2PZ -0.08565 0.13036 0.00000 0.22176 0.00000 66 3S -0.27807 -0.43776 0.00000 -0.34133 0.00000 67 3PX 0.00000 0.00000 -0.60190 0.00000 -0.19668 68 3PY 0.47572 0.65330 0.00000 -0.14615 0.00000 69 3PZ 0.35565 -0.33336 0.00000 -0.96384 0.00000 70 4XX 0.29548 0.17262 0.00000 -0.38854 0.00000 71 4YY 0.13793 -0.27425 0.00000 0.00654 0.00000 72 4ZZ -0.35674 0.10742 0.00000 0.28853 0.00000 73 4XY 0.00000 0.00000 0.39206 0.00000 0.20371 74 4XZ 0.00000 0.00000 -0.00248 0.00000 -0.03563 75 4YZ 0.04235 0.29878 0.00000 -0.17360 0.00000 76 6 H 1S 0.02671 0.02620 0.00000 0.17130 0.00000 77 2S 0.08641 0.21306 0.00000 0.09580 0.00000 78 3PX 0.00000 0.00000 -0.16455 0.00000 0.01829 79 3PY 0.08304 -0.02760 0.00000 -0.01136 0.00000 80 3PZ 0.16911 0.03525 0.00000 -0.16699 0.00000 81 7 H 1S -0.13177 0.05183 0.00000 0.00000 0.00000 82 2S 0.73332 -0.10556 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.04306 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 -0.11058 0.00000 85 3PZ 0.06492 -0.03227 0.00000 0.00000 0.00000 86 8 H 1S 0.02671 0.02620 0.00000 -0.17130 0.00000 87 2S 0.08641 0.21306 0.00000 -0.09580 0.00000 88 3PX 0.00000 0.00000 -0.16455 0.00000 -0.01829 89 3PY -0.08304 0.02760 0.00000 -0.01136 0.00000 90 3PZ 0.16911 0.03525 0.00000 0.16699 0.00000 91 9 H 1S -0.10491 -0.09808 0.00000 -0.14894 0.00000 92 2S -0.13811 -0.05409 0.00000 -0.19175 0.00000 93 3PX 0.00000 0.00000 0.32500 0.00000 -0.19537 94 3PY -0.02432 0.18370 0.00000 -0.04750 0.00000 95 3PZ -0.08695 0.17920 0.00000 -0.09925 0.00000 96 10 H 1S -0.16665 -0.00995 0.00000 0.00000 0.00000 97 2S 0.11380 -0.16046 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 -0.42112 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 -0.31885 0.00000 100 3PZ -0.11563 0.05335 0.00000 0.00000 0.00000 101 11 H 1S -0.10491 -0.09808 0.00000 0.14894 0.00000 102 2S -0.13811 -0.05409 0.00000 0.19175 0.00000 103 3PX 0.00000 0.00000 0.32500 0.00000 0.19537 104 3PY 0.02432 -0.18370 0.00000 -0.04750 0.00000 105 3PZ -0.08695 0.17920 0.00000 0.09925 0.00000 106 12 B 1S -0.04994 -0.04458 0.00000 0.00000 0.00000 107 2S -0.47901 -0.12484 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 -0.13382 0.00000 110 2PZ -0.20832 0.05669 0.00000 0.00000 0.00000 111 3S 0.47082 0.10249 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 -0.22423 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.39567 0.00000 114 3PZ 1.28386 -0.09061 0.00000 0.00000 0.00000 115 4XX -0.38465 -0.28532 0.00000 0.00000 0.00000 116 4YY 0.10316 0.38967 0.00000 0.00000 0.00000 117 4ZZ 0.15617 -0.04792 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.50801 119 4XZ 0.00000 0.00000 -0.10533 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.01585 0.00000 86 87 88 89 90 (A1)--V (B2)--V (B1)--V (A1)--V (B1)--V Eigenvalues -- 2.45645 2.48158 2.50335 2.52034 2.52996 1 1 C 1S 0.02933 0.03200 0.00000 -0.01742 0.00000 2 2S 0.24232 0.07679 0.00000 -0.07030 0.00000 3 2PX 0.00000 0.00000 0.05099 0.00000 -0.05059 4 2PY 0.14711 0.09612 0.00000 -0.11781 0.00000 5 2PZ 0.03623 0.06408 0.00000 -0.19368 0.00000 6 3S -0.73345 -0.41076 0.00000 0.03135 0.00000 7 3PX 0.00000 0.00000 0.12448 0.00000 -0.01656 8 3PY 0.60210 1.02695 0.00000 -0.92430 0.00000 9 3PZ 0.71323 1.45376 0.00000 -0.87586 0.00000 10 4XX 0.34470 0.31310 0.00000 -0.18274 0.00000 11 4YY -0.41460 -0.24661 0.00000 0.19137 0.00000 12 4ZZ 0.15877 -0.09313 0.00000 -0.00532 0.00000 13 4XY 0.00000 0.00000 0.14755 0.00000 -0.11601 14 4XZ 0.00000 0.00000 0.48827 0.00000 0.16633 15 4YZ -0.01286 -0.33573 0.00000 0.39069 0.00000 16 2 C 1S 0.02933 -0.03200 0.00000 -0.01742 0.00000 17 2S 0.24232 -0.07679 0.00000 -0.07030 0.00000 18 2PX 0.00000 0.00000 0.05099 0.00000 -0.05059 19 2PY -0.14711 0.09612 0.00000 0.11781 0.00000 20 2PZ 0.03623 -0.06408 0.00000 -0.19368 0.00000 21 3S -0.73345 0.41076 0.00000 0.03135 0.00000 22 3PX 0.00000 0.00000 0.12448 0.00000 -0.01656 23 3PY -0.60210 1.02695 0.00000 0.92430 0.00000 24 3PZ 0.71323 -1.45376 0.00000 -0.87586 0.00000 25 4XX 0.34470 -0.31310 0.00000 -0.18274 0.00000 26 4YY -0.41460 0.24661 0.00000 0.19137 0.00000 27 4ZZ 0.15877 0.09313 0.00000 -0.00532 0.00000 28 4XY 0.00000 0.00000 -0.14755 0.00000 0.11601 29 4XZ 0.00000 0.00000 0.48827 0.00000 0.16633 30 4YZ 0.01286 -0.33573 0.00000 -0.39069 0.00000 31 3 C 1S 0.01015 -0.01481 0.00000 -0.00711 0.00000 32 2S 0.11872 -0.18396 0.00000 0.13370 0.00000 33 2PX 0.00000 0.00000 -0.06698 0.00000 -0.02820 34 2PY 0.09225 -0.00586 0.00000 0.08301 0.00000 35 2PZ 0.09917 0.04499 0.00000 0.09413 0.00000 36 3S -0.98729 1.13817 0.00000 0.03654 0.00000 37 3PX 0.00000 0.00000 -0.10458 0.00000 -0.04763 38 3PY -0.32218 -0.30570 0.00000 -1.03193 0.00000 39 3PZ 0.28698 -0.75882 0.00000 -1.01716 0.00000 40 4XX -0.02472 -0.08000 0.00000 -0.02832 0.00000 41 4YY -0.00835 0.06207 0.00000 -0.09342 0.00000 42 4ZZ -0.00418 0.01027 0.00000 0.15905 0.00000 43 4XY 0.00000 0.00000 0.30603 0.00000 0.11641 44 4XZ 0.00000 0.00000 0.43838 0.00000 0.01295 45 4YZ 0.03609 -0.07717 0.00000 0.14154 0.00000 46 4 C 1S -0.00617 0.00000 0.00000 -0.01477 0.00000 47 2S -0.29441 0.00000 0.00000 -0.26039 0.00000 48 2PX 0.00000 0.00000 -0.12696 0.00000 -0.03323 49 2PY 0.00000 -0.03148 0.00000 0.00000 0.00000 50 2PZ 0.04004 0.00000 0.00000 -0.06983 0.00000 51 3S 0.87010 0.00000 0.00000 2.26672 0.00000 52 3PX 0.00000 0.00000 -0.08421 0.00000 -0.00690 53 3PY 0.00000 -0.14157 0.00000 0.00000 0.00000 54 3PZ -0.70854 0.00000 0.00000 -0.20915 0.00000 55 4XX -0.04086 0.00000 0.00000 -0.05855 0.00000 56 4YY -0.21718 0.00000 0.00000 -0.30012 0.00000 57 4ZZ 0.25085 0.00000 0.00000 0.29588 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.02543 0.00000 -0.07618 60 4YZ 0.00000 -0.04741 0.00000 0.00000 0.00000 61 5 C 1S 0.01015 0.01481 0.00000 -0.00711 0.00000 62 2S 0.11872 0.18396 0.00000 0.13370 0.00000 63 2PX 0.00000 0.00000 -0.06698 0.00000 -0.02820 64 2PY -0.09225 -0.00586 0.00000 -0.08301 0.00000 65 2PZ 0.09917 -0.04499 0.00000 0.09413 0.00000 66 3S -0.98729 -1.13817 0.00000 0.03654 0.00000 67 3PX 0.00000 0.00000 -0.10458 0.00000 -0.04763 68 3PY 0.32218 -0.30570 0.00000 1.03193 0.00000 69 3PZ 0.28698 0.75882 0.00000 -1.01716 0.00000 70 4XX -0.02472 0.08000 0.00000 -0.02832 0.00000 71 4YY -0.00835 -0.06207 0.00000 -0.09342 0.00000 72 4ZZ -0.00418 -0.01027 0.00000 0.15905 0.00000 73 4XY 0.00000 0.00000 -0.30603 0.00000 -0.11641 74 4XZ 0.00000 0.00000 0.43838 0.00000 0.01295 75 4YZ -0.03609 -0.07717 0.00000 -0.14154 0.00000 76 6 H 1S 0.19269 -0.01146 0.00000 0.13434 0.00000 77 2S -0.17786 -0.17177 0.00000 0.06343 0.00000 78 3PX 0.00000 0.00000 -0.08970 0.00000 0.35041 79 3PY 0.03527 -0.25336 0.00000 0.05454 0.00000 80 3PZ -0.44268 -0.48395 0.00000 0.01663 0.00000 81 7 H 1S -0.21157 0.00000 0.00000 -0.04651 0.00000 82 2S 0.16504 0.00000 0.00000 0.21723 0.00000 83 3PX 0.00000 0.00000 -0.27385 0.00000 0.80957 84 3PY 0.00000 0.08437 0.00000 0.00000 0.00000 85 3PZ 0.18883 0.00000 0.00000 0.08938 0.00000 86 8 H 1S 0.19269 0.01146 0.00000 0.13434 0.00000 87 2S -0.17786 0.17177 0.00000 0.06343 0.00000 88 3PX 0.00000 0.00000 -0.08970 0.00000 0.35041 89 3PY -0.03527 -0.25336 0.00000 -0.05454 0.00000 90 3PZ -0.44268 0.48395 0.00000 0.01663 0.00000 91 9 H 1S 0.00848 -0.12061 0.00000 0.02650 0.00000 92 2S -0.10116 0.05824 0.00000 -0.17534 0.00000 93 3PX 0.00000 0.00000 0.21757 0.00000 0.21506 94 3PY 0.04014 0.07536 0.00000 0.15561 0.00000 95 3PZ 0.00532 0.07620 0.00000 0.45402 0.00000 96 10 H 1S -0.09644 0.00000 0.00000 -0.29971 0.00000 97 2S 0.31813 0.00000 0.00000 0.10323 0.00000 98 3PX 0.00000 0.00000 0.30931 0.00000 0.16516 99 3PY 0.00000 -0.11115 0.00000 0.00000 0.00000 100 3PZ -0.13492 0.00000 0.00000 -0.16853 0.00000 101 11 H 1S 0.00848 0.12061 0.00000 0.02650 0.00000 102 2S -0.10116 -0.05824 0.00000 -0.17534 0.00000 103 3PX 0.00000 0.00000 0.21757 0.00000 0.21506 104 3PY -0.04014 0.07536 0.00000 -0.15561 0.00000 105 3PZ 0.00532 -0.07620 0.00000 0.45402 0.00000 106 12 B 1S -0.05976 0.00000 0.00000 0.03689 0.00000 107 2S 0.41523 0.00000 0.00000 -0.71664 0.00000 108 2PX 0.00000 0.00000 0.11014 0.00000 -0.06087 109 2PY 0.00000 0.83466 0.00000 0.00000 0.00000 110 2PZ 0.41615 0.00000 0.00000 -0.37749 0.00000 111 3S 1.88319 0.00000 0.00000 -1.69287 0.00000 112 3PX 0.00000 0.00000 -0.00775 0.00000 -0.06798 113 3PY 0.00000 1.39147 0.00000 0.00000 0.00000 114 3PZ 0.52764 0.00000 0.00000 -0.22762 0.00000 115 4XX -0.52136 0.00000 0.00000 0.40086 0.00000 116 4YY 0.05127 0.00000 0.00000 -0.53253 0.00000 117 4ZZ 0.19707 0.00000 0.00000 0.19320 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 -0.05778 0.00000 0.38697 120 4YZ 0.00000 0.59657 0.00000 0.00000 0.00000 91 92 93 94 95 (B2)--V (B1)--V (B2)--V (A2)--V (A1)--V Eigenvalues -- 2.53629 2.58812 2.59224 2.60336 2.66664 1 1 C 1S -0.03617 0.00000 0.00597 0.00000 0.02870 2 2S -0.51028 0.00000 0.01713 0.00000 0.09383 3 2PX 0.00000 -0.02332 0.00000 0.04371 0.00000 4 2PY -0.09977 0.00000 -0.02557 0.00000 0.04782 5 2PZ -0.00967 0.00000 -0.02742 0.00000 0.00717 6 3S 1.91313 0.00000 -0.18149 0.00000 -0.72294 7 3PX 0.00000 -0.07007 0.00000 0.05881 0.00000 8 3PY -0.76591 0.00000 -0.02921 0.00000 -0.06187 9 3PZ -0.07345 0.00000 0.20597 0.00000 -0.52206 10 4XX -0.36122 0.00000 0.05348 0.00000 0.23409 11 4YY 0.43240 0.00000 -0.09894 0.00000 -0.16554 12 4ZZ -0.08345 0.00000 -0.00645 0.00000 -0.09636 13 4XY 0.00000 -0.10760 0.00000 0.28503 0.00000 14 4XZ 0.00000 -0.25511 0.00000 -0.07264 0.00000 15 4YZ -0.05354 0.00000 -0.23208 0.00000 -0.19601 16 2 C 1S 0.03617 0.00000 -0.00597 0.00000 0.02870 17 2S 0.51028 0.00000 -0.01713 0.00000 0.09383 18 2PX 0.00000 -0.02332 0.00000 -0.04371 0.00000 19 2PY -0.09977 0.00000 -0.02557 0.00000 -0.04782 20 2PZ 0.00967 0.00000 0.02742 0.00000 0.00717 21 3S -1.91313 0.00000 0.18149 0.00000 -0.72294 22 3PX 0.00000 -0.07007 0.00000 -0.05881 0.00000 23 3PY -0.76591 0.00000 -0.02921 0.00000 0.06187 24 3PZ 0.07345 0.00000 -0.20597 0.00000 -0.52206 25 4XX 0.36122 0.00000 -0.05348 0.00000 0.23409 26 4YY -0.43240 0.00000 0.09894 0.00000 -0.16554 27 4ZZ 0.08345 0.00000 0.00645 0.00000 -0.09636 28 4XY 0.00000 0.10760 0.00000 0.28503 0.00000 29 4XZ 0.00000 -0.25511 0.00000 0.07264 0.00000 30 4YZ -0.05354 0.00000 -0.23208 0.00000 0.19601 31 3 C 1S -0.00781 0.00000 -0.02000 0.00000 0.02930 32 2S -0.29297 0.00000 -0.18974 0.00000 0.13986 33 2PX 0.00000 -0.02383 0.00000 -0.03215 0.00000 34 2PY 0.02892 0.00000 0.09910 0.00000 -0.33389 35 2PZ -0.02903 0.00000 0.06061 0.00000 -0.21101 36 3S 0.77693 0.00000 1.30159 0.00000 -1.25918 37 3PX 0.00000 -0.00636 0.00000 -0.05164 0.00000 38 3PY 0.36415 0.00000 0.37704 0.00000 -1.30970 39 3PZ -0.44036 0.00000 0.23569 0.00000 -0.44707 40 4XX -0.11627 0.00000 -0.16145 0.00000 0.25289 41 4YY 0.07151 0.00000 0.27484 0.00000 -0.50232 42 4ZZ -0.02867 0.00000 -0.12191 0.00000 0.25108 43 4XY 0.00000 0.09981 0.00000 0.32016 0.00000 44 4XZ 0.00000 -0.38868 0.00000 -0.13335 0.00000 45 4YZ -0.30176 0.00000 0.03921 0.00000 -0.20921 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 -0.09298 47 2S 0.00000 0.00000 0.00000 0.00000 -0.28523 48 2PX 0.00000 -0.01489 0.00000 0.00000 0.00000 49 2PY -0.14032 0.00000 0.08948 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.34642 51 3S 0.00000 0.00000 0.00000 0.00000 3.62736 52 3PX 0.00000 -0.05192 0.00000 0.00000 0.00000 53 3PY 0.11949 0.00000 1.33661 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -1.62411 55 4XX 0.00000 0.00000 0.00000 0.00000 -0.76855 56 4YY 0.00000 0.00000 0.00000 0.00000 0.48713 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.25421 58 4XY 0.00000 0.00000 0.00000 0.13540 0.00000 59 4XZ 0.00000 -0.39089 0.00000 0.00000 0.00000 60 4YZ 0.07582 0.00000 -0.07073 0.00000 0.00000 61 5 C 1S 0.00781 0.00000 0.02000 0.00000 0.02930 62 2S 0.29297 0.00000 0.18974 0.00000 0.13986 63 2PX 0.00000 -0.02383 0.00000 0.03215 0.00000 64 2PY 0.02892 0.00000 0.09910 0.00000 0.33389 65 2PZ 0.02903 0.00000 -0.06061 0.00000 -0.21101 66 3S -0.77693 0.00000 -1.30159 0.00000 -1.25918 67 3PX 0.00000 -0.00636 0.00000 0.05164 0.00000 68 3PY 0.36415 0.00000 0.37704 0.00000 1.30970 69 3PZ 0.44036 0.00000 -0.23569 0.00000 -0.44707 70 4XX 0.11627 0.00000 0.16145 0.00000 0.25289 71 4YY -0.07151 0.00000 -0.27484 0.00000 -0.50232 72 4ZZ 0.02867 0.00000 0.12191 0.00000 0.25108 73 4XY 0.00000 -0.09981 0.00000 0.32016 0.00000 74 4XZ 0.00000 -0.38868 0.00000 0.13335 0.00000 75 4YZ -0.30176 0.00000 0.03921 0.00000 0.20921 76 6 H 1S -0.26010 0.00000 -0.00115 0.00000 0.03798 77 2S 0.36186 0.00000 0.06870 0.00000 -0.03935 78 3PX 0.00000 0.07983 0.00000 -0.47347 0.00000 79 3PY -0.21475 0.00000 0.03417 0.00000 0.09679 80 3PZ 0.02322 0.00000 0.28498 0.00000 0.28718 81 7 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00958 82 2S 0.00000 0.00000 0.00000 0.00000 0.32756 83 3PX 0.00000 -0.31995 0.00000 0.00000 0.00000 84 3PY 0.45149 0.00000 -0.39918 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.06376 86 8 H 1S 0.26010 0.00000 0.00115 0.00000 0.03798 87 2S -0.36186 0.00000 -0.06870 0.00000 -0.03935 88 3PX 0.00000 0.07983 0.00000 0.47347 0.00000 89 3PY -0.21475 0.00000 0.03417 0.00000 -0.09679 90 3PZ -0.02322 0.00000 -0.28498 0.00000 0.28718 91 9 H 1S -0.13301 0.00000 -0.13288 0.00000 0.00741 92 2S 0.29798 0.00000 0.07539 0.00000 -0.28028 93 3PX 0.00000 0.41391 0.00000 0.49982 0.00000 94 3PY 0.22131 0.00000 0.24047 0.00000 -0.13006 95 3PZ -0.08157 0.00000 0.24191 0.00000 0.07436 96 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.12784 97 2S 0.00000 0.00000 0.00000 0.00000 0.51979 98 3PX 0.00000 0.55769 0.00000 0.00000 0.00000 99 3PY -0.09323 0.00000 -0.64806 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 -0.20844 101 11 H 1S 0.13301 0.00000 0.13288 0.00000 0.00741 102 2S -0.29798 0.00000 -0.07539 0.00000 -0.28028 103 3PX 0.00000 0.41391 0.00000 -0.49982 0.00000 104 3PY 0.22131 0.00000 0.24047 0.00000 0.13006 105 3PZ 0.08157 0.00000 -0.24191 0.00000 0.07436 106 12 B 1S 0.00000 0.00000 0.00000 0.00000 -0.02531 107 2S 0.00000 0.00000 0.00000 0.00000 -0.00941 108 2PX 0.00000 -0.02547 0.00000 0.00000 0.00000 109 2PY -0.38751 0.00000 0.15850 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.18885 111 3S 0.00000 0.00000 0.00000 0.00000 0.03787 112 3PX 0.00000 0.06490 0.00000 0.00000 0.00000 113 3PY -1.09764 0.00000 0.35404 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.54706 115 4XX 0.00000 0.00000 0.00000 0.00000 -0.13595 116 4YY 0.00000 0.00000 0.00000 0.00000 0.10055 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.12657 118 4XY 0.00000 0.00000 0.00000 0.06512 0.00000 119 4XZ 0.00000 -0.20429 0.00000 0.00000 0.00000 120 4YZ -0.23975 0.00000 -0.04672 0.00000 0.00000 96 97 98 99 100 (B2)--V (A1)--V (B1)--V (B2)--V (A2)--V Eigenvalues -- 2.66838 2.67677 2.73899 2.74820 2.77916 1 1 C 1S -0.00244 0.05605 0.00000 0.04279 0.00000 2 2S 0.09066 0.51967 0.00000 -0.15243 0.00000 3 2PX 0.00000 0.00000 0.00481 0.00000 -0.01533 4 2PY -0.06267 0.05748 0.00000 0.14281 0.00000 5 2PZ 0.11428 -0.23901 0.00000 -0.13293 0.00000 6 3S -0.70096 -3.91055 0.00000 -1.68474 0.00000 7 3PX 0.00000 0.00000 0.08175 0.00000 -0.07444 8 3PY -0.67095 0.94316 0.00000 -0.41291 0.00000 9 3PZ -0.33178 -1.99722 0.00000 -2.33557 0.00000 10 4XX -0.05818 0.34551 0.00000 0.34831 0.00000 11 4YY -0.01050 -0.02999 0.00000 0.15645 0.00000 12 4ZZ 0.06292 -0.33869 0.00000 -0.42566 0.00000 13 4XY 0.00000 0.00000 0.36146 0.00000 -0.42517 14 4XZ 0.00000 0.00000 -0.10391 0.00000 0.04754 15 4YZ -0.08107 0.18613 0.00000 0.16345 0.00000 16 2 C 1S 0.00244 0.05605 0.00000 -0.04279 0.00000 17 2S -0.09066 0.51967 0.00000 0.15243 0.00000 18 2PX 0.00000 0.00000 0.00481 0.00000 0.01533 19 2PY -0.06267 -0.05748 0.00000 0.14281 0.00000 20 2PZ -0.11428 -0.23901 0.00000 0.13293 0.00000 21 3S 0.70096 -3.91055 0.00000 1.68474 0.00000 22 3PX 0.00000 0.00000 0.08175 0.00000 0.07444 23 3PY -0.67095 -0.94316 0.00000 -0.41291 0.00000 24 3PZ 0.33178 -1.99722 0.00000 2.33557 0.00000 25 4XX 0.05818 0.34551 0.00000 -0.34831 0.00000 26 4YY 0.01050 -0.02999 0.00000 -0.15645 0.00000 27 4ZZ -0.06292 -0.33869 0.00000 0.42566 0.00000 28 4XY 0.00000 0.00000 -0.36146 0.00000 -0.42517 29 4XZ 0.00000 0.00000 -0.10391 0.00000 -0.04754 30 4YZ -0.08107 -0.18613 0.00000 0.16345 0.00000 31 3 C 1S -0.05602 -0.05488 0.00000 0.01503 0.00000 32 2S -0.08787 -0.37606 0.00000 0.02054 0.00000 33 2PX 0.00000 0.00000 -0.00025 0.00000 0.01200 34 2PY 0.22817 0.10945 0.00000 -0.00116 0.00000 35 2PZ 0.00579 -0.27389 0.00000 0.28779 0.00000 36 3S 2.08245 4.10987 0.00000 -0.40320 0.00000 37 3PX 0.00000 0.00000 0.00330 0.00000 -0.05242 38 3PY 1.61547 1.09398 0.00000 0.97823 0.00000 39 3PZ 1.54617 -1.96218 0.00000 2.85400 0.00000 40 4XX -0.45418 -0.37824 0.00000 0.11754 0.00000 41 4YY 0.24866 0.02129 0.00000 0.24792 0.00000 42 4ZZ 0.20650 0.30635 0.00000 -0.40379 0.00000 43 4XY 0.00000 0.00000 -0.18018 0.00000 0.43474 44 4XZ 0.00000 0.00000 0.01813 0.00000 -0.02783 45 4YZ 0.14958 -0.18861 0.00000 0.19476 0.00000 46 4 C 1S 0.00000 0.01602 0.00000 0.00000 0.00000 47 2S 0.00000 0.43652 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 -0.00976 0.00000 0.00000 49 2PY 0.43212 0.00000 0.00000 0.09613 0.00000 50 2PZ 0.00000 0.12814 0.00000 0.00000 0.00000 51 3S 0.00000 -2.19056 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.05281 0.00000 0.00000 53 3PY 2.93985 0.00000 0.00000 2.93645 0.00000 54 3PZ 0.00000 2.03945 0.00000 0.00000 0.00000 55 4XX 0.00000 0.07013 0.00000 0.00000 0.00000 56 4YY 0.00000 0.15871 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.22479 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.33648 59 4XZ 0.00000 0.00000 -0.47949 0.00000 0.00000 60 4YZ -0.74155 0.00000 0.00000 -0.04190 0.00000 61 5 C 1S 0.05602 -0.05488 0.00000 -0.01503 0.00000 62 2S 0.08787 -0.37606 0.00000 -0.02054 0.00000 63 2PX 0.00000 0.00000 -0.00025 0.00000 -0.01200 64 2PY 0.22817 -0.10945 0.00000 -0.00116 0.00000 65 2PZ -0.00579 -0.27389 0.00000 -0.28779 0.00000 66 3S -2.08245 4.10987 0.00000 0.40320 0.00000 67 3PX 0.00000 0.00000 0.00330 0.00000 0.05242 68 3PY 1.61547 -1.09398 0.00000 0.97823 0.00000 69 3PZ -1.54617 -1.96218 0.00000 -2.85400 0.00000 70 4XX 0.45418 -0.37824 0.00000 -0.11754 0.00000 71 4YY -0.24866 0.02129 0.00000 -0.24792 0.00000 72 4ZZ -0.20650 0.30635 0.00000 0.40379 0.00000 73 4XY 0.00000 0.00000 0.18018 0.00000 0.43474 74 4XZ 0.00000 0.00000 0.01813 0.00000 0.02783 75 4YZ 0.14958 0.18861 0.00000 0.19476 0.00000 76 6 H 1S 0.10391 0.08497 0.00000 0.03328 0.00000 77 2S 0.22406 -0.39915 0.00000 -0.11820 0.00000 78 3PX 0.00000 0.00000 -0.43814 0.00000 0.45089 79 3PY -0.10469 0.25631 0.00000 0.08969 0.00000 80 3PZ 0.02084 0.18035 0.00000 0.06186 0.00000 81 7 H 1S 0.00000 -0.02378 0.00000 0.00000 0.00000 82 2S 0.00000 0.84825 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.37412 0.00000 0.00000 84 3PY -0.20539 0.00000 0.00000 0.53496 0.00000 85 3PZ 0.00000 0.19077 0.00000 0.00000 0.00000 86 8 H 1S -0.10391 0.08497 0.00000 -0.03328 0.00000 87 2S -0.22406 -0.39915 0.00000 0.11820 0.00000 88 3PX 0.00000 0.00000 -0.43814 0.00000 -0.45089 89 3PY -0.10469 -0.25631 0.00000 0.08969 0.00000 90 3PZ -0.02084 0.18035 0.00000 -0.06186 0.00000 91 9 H 1S -0.12805 -0.09203 0.00000 -0.06186 0.00000 92 2S 0.17310 0.58271 0.00000 -0.26687 0.00000 93 3PX 0.00000 0.00000 -0.16356 0.00000 0.37992 94 3PY -0.23640 0.27919 0.00000 -0.21878 0.00000 95 3PZ -0.45650 -0.04104 0.00000 -0.12210 0.00000 96 10 H 1S 0.00000 -0.07480 0.00000 0.00000 0.00000 97 2S 0.00000 -0.65068 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.52087 0.00000 0.00000 99 3PY -0.07989 0.00000 0.00000 -0.53915 0.00000 100 3PZ 0.00000 0.27811 0.00000 0.00000 0.00000 101 11 H 1S 0.12805 -0.09203 0.00000 0.06186 0.00000 102 2S -0.17310 0.58271 0.00000 0.26687 0.00000 103 3PX 0.00000 0.00000 -0.16356 0.00000 -0.37992 104 3PY -0.23640 -0.27919 0.00000 -0.21878 0.00000 105 3PZ 0.45650 -0.04104 0.00000 0.12210 0.00000 106 12 B 1S 0.00000 0.00383 0.00000 0.00000 0.00000 107 2S 0.00000 0.20448 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.03209 0.00000 0.00000 109 2PY -0.08553 0.00000 0.00000 -0.12878 0.00000 110 2PZ 0.00000 0.26581 0.00000 0.00000 0.00000 111 3S 0.00000 0.77493 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 -0.08047 0.00000 0.00000 113 3PY -0.07943 0.00000 0.00000 -1.46866 0.00000 114 3PZ 0.00000 1.66600 0.00000 0.00000 0.00000 115 4XX 0.00000 -0.02108 0.00000 0.00000 0.00000 116 4YY 0.00000 -0.25758 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.12017 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 -0.16367 119 4XZ 0.00000 0.00000 0.32160 0.00000 0.00000 120 4YZ -0.12054 0.00000 0.00000 0.28860 0.00000 101 102 103 104 105 (A2)--V (A1)--V (B1)--V (B2)--V (B2)--V Eigenvalues -- 2.81006 2.88050 2.91968 2.93075 3.13356 1 1 C 1S 0.00000 0.04827 0.00000 -0.05739 -0.03467 2 2S 0.00000 0.09134 0.00000 -0.20204 0.22315 3 2PX -0.03683 0.00000 -0.03493 0.00000 0.00000 4 2PY 0.00000 -0.05309 0.00000 0.18691 -0.13840 5 2PZ 0.00000 0.06580 0.00000 0.26107 -0.05711 6 3S 0.00000 -1.34333 0.00000 2.01593 0.59328 7 3PX -0.00293 0.00000 0.10362 0.00000 0.00000 8 3PY 0.00000 0.07079 0.00000 -0.25956 -0.15498 9 3PZ 0.00000 -0.12438 0.00000 0.89869 0.79688 10 4XX 0.00000 0.33428 0.00000 -0.40611 -0.21775 11 4YY 0.00000 0.22619 0.00000 -0.22482 0.28866 12 4ZZ 0.00000 -0.52072 0.00000 0.56590 -0.14664 13 4XY -0.02753 0.00000 0.33252 0.00000 0.00000 14 4XZ -0.49881 0.00000 -0.17583 0.00000 0.00000 15 4YZ 0.00000 -0.05649 0.00000 0.09263 0.37171 16 2 C 1S 0.00000 0.04827 0.00000 0.05739 0.03467 17 2S 0.00000 0.09134 0.00000 0.20204 -0.22315 18 2PX 0.03683 0.00000 -0.03493 0.00000 0.00000 19 2PY 0.00000 0.05309 0.00000 0.18691 -0.13840 20 2PZ 0.00000 0.06580 0.00000 -0.26107 0.05711 21 3S 0.00000 -1.34333 0.00000 -2.01593 -0.59328 22 3PX 0.00293 0.00000 0.10362 0.00000 0.00000 23 3PY 0.00000 -0.07079 0.00000 -0.25956 -0.15498 24 3PZ 0.00000 -0.12438 0.00000 -0.89869 -0.79688 25 4XX 0.00000 0.33428 0.00000 0.40611 0.21775 26 4YY 0.00000 0.22619 0.00000 0.22482 -0.28866 27 4ZZ 0.00000 -0.52072 0.00000 -0.56590 0.14664 28 4XY -0.02753 0.00000 -0.33252 0.00000 0.00000 29 4XZ 0.49881 0.00000 -0.17583 0.00000 0.00000 30 4YZ 0.00000 0.05649 0.00000 0.09263 0.37171 31 3 C 1S 0.00000 0.00448 0.00000 -0.06725 -0.03796 32 2S 0.00000 0.19479 0.00000 -0.00338 -0.25109 33 2PX 0.01058 0.00000 0.04023 0.00000 0.00000 34 2PY 0.00000 -0.09102 0.00000 -0.04304 -0.25843 35 2PZ 0.00000 -0.29708 0.00000 -0.19348 -0.01034 36 3S 0.00000 -0.62353 0.00000 1.93043 1.69584 37 3PX 0.02655 0.00000 -0.11040 0.00000 0.00000 38 3PY 0.00000 -0.74747 0.00000 0.28828 0.18859 39 3PZ 0.00000 -0.52209 0.00000 -1.01048 -0.25018 40 4XX 0.00000 -0.00817 0.00000 -0.45576 -0.20774 41 4YY 0.00000 0.01692 0.00000 0.10312 -0.18185 42 4ZZ 0.00000 0.00663 0.00000 0.33648 0.21866 43 4XY 0.17182 0.00000 0.38055 0.00000 0.00000 44 4XZ 0.59169 0.00000 -0.22073 0.00000 0.00000 45 4YZ 0.00000 0.00104 0.00000 0.30890 0.04359 46 4 C 1S 0.00000 -0.04747 0.00000 0.00000 0.00000 47 2S 0.00000 -0.26155 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 -0.03754 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.37821 -0.02208 50 2PZ 0.00000 0.08637 0.00000 0.00000 0.00000 51 3S 0.00000 2.32125 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.11437 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.02835 0.51817 54 3PZ 0.00000 -0.70968 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.30046 0.00000 0.00000 0.00000 56 4YY 0.00000 0.31366 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.04947 0.00000 0.00000 0.00000 58 4XY 0.58188 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.47648 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.17617 0.56827 61 5 C 1S 0.00000 0.00448 0.00000 0.06725 0.03796 62 2S 0.00000 0.19479 0.00000 0.00338 0.25109 63 2PX -0.01058 0.00000 0.04023 0.00000 0.00000 64 2PY 0.00000 0.09102 0.00000 -0.04304 -0.25843 65 2PZ 0.00000 -0.29708 0.00000 0.19348 0.01034 66 3S 0.00000 -0.62353 0.00000 -1.93043 -1.69584 67 3PX -0.02655 0.00000 -0.11040 0.00000 0.00000 68 3PY 0.00000 0.74747 0.00000 0.28828 0.18859 69 3PZ 0.00000 -0.52209 0.00000 1.01048 0.25018 70 4XX 0.00000 -0.00817 0.00000 0.45576 0.20774 71 4YY 0.00000 0.01692 0.00000 -0.10312 0.18185 72 4ZZ 0.00000 0.00663 0.00000 -0.33648 -0.21866 73 4XY 0.17182 0.00000 -0.38055 0.00000 0.00000 74 4XZ -0.59169 0.00000 -0.22073 0.00000 0.00000 75 4YZ 0.00000 -0.00104 0.00000 0.30890 0.04359 76 6 H 1S 0.00000 0.05295 0.00000 -0.02774 0.02421 77 2S 0.00000 0.17877 0.00000 -0.03256 0.07482 78 3PX -0.13542 0.00000 -0.33814 0.00000 0.00000 79 3PY 0.00000 -0.32597 0.00000 0.10331 -0.10506 80 3PZ 0.00000 -0.22130 0.00000 -0.07428 -0.38259 81 7 H 1S 0.00000 0.02601 0.00000 0.00000 0.00000 82 2S 0.00000 -0.12016 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.19526 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.44062 -0.36342 85 3PZ 0.00000 -0.23888 0.00000 0.00000 0.00000 86 8 H 1S 0.00000 0.05295 0.00000 0.02774 -0.02421 87 2S 0.00000 0.17877 0.00000 0.03256 -0.07482 88 3PX 0.13542 0.00000 -0.33814 0.00000 0.00000 89 3PY 0.00000 0.32597 0.00000 0.10331 -0.10506 90 3PZ 0.00000 -0.22130 0.00000 0.07428 0.38259 91 9 H 1S 0.00000 -0.00692 0.00000 -0.01651 -0.09069 92 2S 0.00000 -0.06335 0.00000 0.07197 -0.11811 93 3PX -0.18325 0.00000 0.38392 0.00000 0.00000 94 3PY 0.00000 0.21549 0.00000 0.00522 -0.15864 95 3PZ 0.00000 0.32317 0.00000 0.27301 0.03508 96 10 H 1S 0.00000 -0.07101 0.00000 0.00000 0.00000 97 2S 0.00000 0.05909 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 -0.42018 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 -0.13618 -0.49794 100 3PZ 0.00000 0.11865 0.00000 0.00000 0.00000 101 11 H 1S 0.00000 -0.00692 0.00000 0.01651 0.09069 102 2S 0.00000 -0.06335 0.00000 -0.07197 0.11811 103 3PX 0.18325 0.00000 0.38392 0.00000 0.00000 104 3PY 0.00000 -0.21549 0.00000 0.00522 -0.15864 105 3PZ 0.00000 0.32317 0.00000 -0.27301 -0.03508 106 12 B 1S 0.00000 -0.06744 0.00000 0.00000 0.00000 107 2S 0.00000 0.34489 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.04012 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 -0.15898 -0.38563 110 2PZ 0.00000 -0.10129 0.00000 0.00000 0.00000 111 3S 0.00000 1.03499 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 -0.08413 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00758 0.49230 114 3PZ 0.00000 0.40357 0.00000 0.00000 0.00000 115 4XX 0.00000 -0.38098 0.00000 0.00000 0.00000 116 4YY 0.00000 0.28525 0.00000 0.00000 0.00000 117 4ZZ 0.00000 -0.29857 0.00000 0.00000 0.00000 118 4XY -0.24983 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.20904 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.35207 -0.64835 106 107 108 109 110 (A1)--V (A1)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 3.19432 3.24209 3.31677 3.41437 3.42267 1 1 C 1S -0.02157 0.05162 0.05046 -0.01958 -0.01713 2 2S 0.27234 0.37317 -0.18701 0.27367 0.15948 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.08114 -0.01904 -0.20327 0.34753 0.10648 5 2PZ 0.29933 -0.11232 0.15311 0.03154 -0.02654 6 3S 0.13403 -3.04421 -1.23328 -0.09889 -0.04601 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.09638 0.93460 0.02974 0.15896 0.11771 9 3PZ -0.01465 -1.03811 -0.29399 -0.40530 -0.06005 10 4XX -0.13556 0.25590 0.26095 -0.12919 -0.09421 11 4YY -0.31915 -0.13846 -0.17623 0.13294 0.09281 12 4ZZ 0.43351 -0.12992 0.03067 0.03837 -0.08410 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 -0.33581 -0.36156 -0.02758 -0.37956 -0.03548 16 2 C 1S -0.02157 0.05162 0.05046 0.01958 -0.01713 17 2S 0.27234 0.37317 -0.18701 -0.27367 0.15948 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.08114 0.01904 0.20327 0.34753 -0.10648 20 2PZ 0.29933 -0.11232 0.15311 -0.03154 -0.02654 21 3S 0.13403 -3.04421 -1.23328 0.09889 -0.04601 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.09638 -0.93460 -0.02974 0.15896 -0.11771 24 3PZ -0.01465 -1.03811 -0.29399 0.40530 -0.06005 25 4XX -0.13556 0.25590 0.26095 0.12919 -0.09421 26 4YY -0.31915 -0.13846 -0.17623 -0.13294 0.09281 27 4ZZ 0.43351 -0.12992 0.03067 -0.03837 -0.08410 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 0.33581 0.36156 0.02758 -0.37956 0.03548 31 3 C 1S 0.03993 -0.09959 -0.04222 0.02217 -0.03676 32 2S -0.13313 -0.01928 0.00577 -0.26300 0.31033 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.01367 0.02931 -0.01832 0.19170 -0.27395 35 2PZ 0.15416 0.13982 0.11230 -0.26693 0.20201 36 3S -0.96976 3.84327 1.49845 -0.10635 0.40745 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.55645 1.27625 0.42622 0.48344 -0.18187 39 3PZ -0.12480 -0.99755 -0.31961 0.32413 0.11516 40 4XX 0.24968 -0.53581 -0.23855 0.14417 -0.20758 41 4YY 0.42417 0.18687 0.13508 -0.44708 0.17153 42 4ZZ -0.63329 0.10362 -0.01330 0.26705 -0.01781 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 0.12059 0.35754 0.13320 0.19566 -0.36871 46 4 C 1S -0.05822 0.09577 0.04279 0.00000 -0.04286 47 2S -0.18755 0.00224 0.02510 0.00000 0.43258 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.09237 0.00000 50 2PZ 0.24364 0.01003 0.09131 0.00000 0.44955 51 3S 2.02106 -3.60427 -1.42661 0.00000 0.27757 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.60157 0.00000 54 3PZ -0.45160 1.90109 0.84725 0.00000 0.42280 55 4XX -0.32948 0.52466 0.21788 0.00000 -0.26144 56 4YY 0.22295 -0.47831 -0.19850 0.00000 -0.31544 57 4ZZ -0.15258 -0.00106 0.06481 0.00000 0.55013 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 0.33680 0.00000 61 5 C 1S 0.03993 -0.09959 -0.04222 -0.02217 -0.03676 62 2S -0.13313 -0.01928 0.00577 0.26300 0.31033 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.01367 -0.02931 0.01832 0.19170 0.27395 65 2PZ 0.15416 0.13982 0.11230 0.26693 0.20201 66 3S -0.96976 3.84327 1.49845 0.10635 0.40745 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.55645 -1.27625 -0.42622 0.48344 0.18187 69 3PZ -0.12480 -0.99755 -0.31961 -0.32413 0.11516 70 4XX 0.24968 -0.53581 -0.23855 -0.14417 -0.20758 71 4YY 0.42417 0.18687 0.13508 0.44708 0.17153 72 4ZZ -0.63329 0.10362 -0.01330 -0.26705 -0.01781 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 -0.12059 -0.35754 -0.13320 0.19566 0.36871 76 6 H 1S -0.02963 -0.03097 0.23096 -0.32105 -0.11760 77 2S -0.05173 -0.14769 0.29676 -0.31880 -0.11991 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.22303 0.12334 -0.44003 0.59205 0.18253 80 3PZ 0.15730 0.26308 0.26989 -0.15703 -0.12806 81 7 H 1S -0.00873 -0.17261 0.45960 0.00000 0.01499 82 2S 0.14036 0.10486 0.66034 0.00000 0.14308 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.06281 0.00000 85 3PZ 0.05248 -0.51077 1.00337 0.00000 0.03578 86 8 H 1S -0.02963 -0.03097 0.23096 0.32105 -0.11760 87 2S -0.05173 -0.14769 0.29676 0.31880 -0.11991 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY -0.22303 -0.12334 0.44003 0.59205 -0.18253 90 3PZ 0.15730 0.26308 0.26989 0.15703 -0.12806 91 9 H 1S 0.01734 -0.05402 -0.06463 0.33715 -0.38990 92 2S -0.01859 0.11404 -0.01988 0.31395 -0.34800 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.29660 -0.15845 -0.11227 0.41015 -0.60611 95 3PZ 0.31696 0.20809 0.12423 -0.50706 0.33200 96 10 H 1S -0.09605 0.03391 -0.05275 0.00000 -0.52898 97 2S -0.15636 -0.22538 -0.17972 0.00000 -0.48631 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 -0.25791 0.00000 100 3PZ 0.22437 -0.30173 0.01947 0.00000 0.91767 101 11 H 1S 0.01734 -0.05402 -0.06463 -0.33715 -0.38990 102 2S -0.01859 0.11404 -0.01988 -0.31395 -0.34800 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY -0.29660 0.15845 0.11227 0.41015 0.60611 105 3PZ 0.31696 0.20809 0.12423 0.50706 0.33200 106 12 B 1S 0.03830 -0.07837 0.04556 0.00000 -0.02467 107 2S -0.34011 1.05601 -0.29614 0.00000 0.12573 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.15398 0.00000 110 2PZ 0.18232 0.03618 0.65373 0.00000 0.00928 111 3S -0.21192 1.45584 -0.06572 0.00000 0.20194 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 -0.15561 0.00000 114 3PZ 0.08603 1.06632 0.56541 0.00000 0.28466 115 4XX 0.18151 -0.48525 0.23752 0.00000 -0.09273 116 4YY 0.23359 -0.19110 0.51761 0.00000 -0.08074 117 4ZZ 0.28377 0.07769 -0.62651 0.00000 -0.10080 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 0.20311 0.00000 111 112 113 114 115 (B2)--V (A1)--V (B2)--V (A1)--V (A1)--V Eigenvalues -- 3.50919 3.62028 3.66262 3.86819 4.07536 1 1 C 1S -0.03609 0.03264 -0.05142 -0.04796 0.06755 2 2S 0.12634 -0.30612 0.22780 -0.09728 -0.05430 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.11243 -0.34157 0.28877 -0.10872 -0.16451 5 2PZ -0.32422 0.07387 -0.18619 -0.01645 0.20250 6 3S 0.81932 0.12948 0.47270 1.56927 -1.34741 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.28146 -0.53331 0.29238 -1.05691 0.37075 9 3PZ 0.38198 0.22130 -0.20217 0.31108 -0.21682 10 4XX -0.19286 0.21070 -0.29025 -0.18403 0.29247 11 4YY 0.42920 -0.35405 0.29090 0.06512 -0.35766 12 4ZZ -0.42577 0.37306 -0.26524 0.15404 0.42739 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 0.15163 0.34041 -0.48111 0.26416 0.41882 16 2 C 1S 0.03609 0.03264 0.05142 -0.04796 0.06755 17 2S -0.12634 -0.30612 -0.22780 -0.09728 -0.05430 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.11243 0.34157 0.28877 0.10872 0.16451 20 2PZ 0.32422 0.07387 0.18619 -0.01645 0.20250 21 3S -0.81932 0.12948 -0.47270 1.56927 -1.34741 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.28146 0.53331 0.29238 1.05691 -0.37075 24 3PZ -0.38198 0.22130 0.20217 0.31108 -0.21682 25 4XX 0.19286 0.21070 0.29025 -0.18403 0.29247 26 4YY -0.42920 -0.35405 -0.29090 0.06512 -0.35766 27 4ZZ 0.42577 0.37306 0.26524 0.15404 0.42739 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 0.15163 -0.34041 -0.48111 -0.26416 -0.41882 31 3 C 1S 0.00824 0.03410 -0.05571 0.03338 -0.08036 32 2S -0.10226 -0.12208 0.28802 -0.01020 0.25015 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.30100 0.18533 -0.28589 -0.13252 -0.22262 35 2PZ 0.20898 0.06522 0.23852 0.05587 0.14674 36 3S -0.02050 -0.65049 0.44161 -1.40500 1.39506 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.12256 -0.23389 -0.28281 -1.06215 0.30397 39 3PZ -0.76292 0.02323 0.22242 0.50482 -0.17883 40 4XX 0.05492 0.18039 -0.31294 0.10989 -0.34351 41 4YY 0.42323 -0.08869 0.16298 0.20289 0.09547 42 4ZZ -0.43179 0.04389 -0.18270 -0.13736 -0.46504 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 0.43261 0.19778 -0.57100 -0.31332 -0.59606 46 4 C 1S 0.00000 -0.05821 0.00000 0.03279 0.03496 47 2S 0.00000 0.24299 0.00000 -0.39178 0.03123 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.40348 0.00000 -0.17843 0.00000 0.00000 50 2PZ 0.00000 0.39711 0.00000 -0.23881 -0.28538 51 3S 0.00000 1.05682 0.00000 1.48098 -1.31805 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.69927 0.00000 0.11375 0.00000 0.00000 54 3PZ 0.00000 0.06588 0.00000 -1.13731 0.33864 55 4XX 0.00000 -0.32532 0.00000 0.19562 0.16137 56 4YY 0.00000 -0.46118 0.00000 0.56299 0.62188 57 4ZZ 0.00000 0.53435 0.00000 -0.29563 -0.57611 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 -0.70480 0.00000 0.01673 0.00000 0.00000 61 5 C 1S -0.00824 0.03410 0.05571 0.03338 -0.08036 62 2S 0.10226 -0.12208 -0.28802 -0.01020 0.25015 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.30100 -0.18533 -0.28589 0.13252 0.22262 65 2PZ -0.20898 0.06522 -0.23852 0.05587 0.14674 66 3S 0.02050 -0.65049 -0.44161 -1.40500 1.39506 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY -0.12256 0.23389 -0.28281 1.06215 -0.30397 69 3PZ 0.76292 0.02323 -0.22242 0.50482 -0.17883 70 4XX -0.05492 0.18039 0.31294 0.10989 -0.34351 71 4YY -0.42323 -0.08869 -0.16298 0.20289 0.09547 72 4ZZ 0.43179 0.04389 0.18270 -0.13736 -0.46504 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 0.43261 -0.19778 -0.57100 0.31332 0.59606 76 6 H 1S -0.25615 0.41853 -0.44325 0.10188 0.33340 77 2S -0.25260 0.37098 -0.35481 0.24254 0.07045 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.25807 -0.50179 0.59642 -0.00560 -0.40565 80 3PZ -0.37487 0.31267 -0.16749 0.01582 0.14851 81 7 H 1S 0.00000 -0.21583 0.00000 0.28997 -0.38702 82 2S 0.00000 -0.39828 0.00000 -0.36231 0.05053 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY -0.15793 0.00000 -0.01413 0.00000 0.00000 85 3PZ 0.00000 -0.38954 0.00000 0.30688 -0.46269 86 8 H 1S 0.25615 0.41853 0.44325 0.10188 0.33340 87 2S 0.25260 0.37098 0.35481 0.24254 0.07045 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.25807 0.50179 0.59642 0.00560 0.40565 90 3PZ 0.37487 0.31267 0.16749 0.01582 0.14851 91 9 H 1S 0.17731 0.16577 -0.45806 -0.24369 -0.33962 92 2S 0.19643 0.05913 -0.38170 -0.35950 -0.11712 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.38420 0.19812 -0.57016 -0.15590 -0.34245 95 3PZ 0.13391 -0.18737 0.30366 0.16183 0.24364 96 10 H 1S 0.00000 -0.48103 0.00000 0.30480 0.37591 97 2S 0.00000 -0.35047 0.00000 0.40340 0.10263 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.33564 0.00000 0.05452 0.00000 0.00000 100 3PZ 0.00000 0.70286 0.00000 -0.35223 -0.44274 101 11 H 1S -0.17731 0.16577 0.45806 -0.24369 -0.33962 102 2S -0.19643 0.05913 0.38170 -0.35950 -0.11712 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.38420 -0.19812 -0.57016 0.15590 0.34245 105 3PZ -0.13391 -0.18737 -0.30366 0.16183 0.24364 106 12 B 1S 0.00000 -0.14829 0.00000 -0.42176 0.15556 107 2S 0.00000 1.08453 0.00000 3.42995 -1.37611 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY -0.19374 0.00000 0.12880 0.00000 0.00000 110 2PZ 0.00000 -0.28744 0.00000 -0.13865 -0.12686 111 3S 0.00000 -0.03020 0.00000 -0.88520 0.74178 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 0.19239 0.00000 -0.19034 0.00000 0.00000 114 3PZ 0.00000 -0.46983 0.00000 -0.90135 0.46022 115 4XX 0.00000 -0.65228 0.00000 -1.67393 0.59191 116 4YY 0.00000 -0.93466 0.00000 -2.14481 0.40528 117 4ZZ 0.00000 -0.10099 0.00000 -2.14133 1.37390 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 -0.36035 0.00000 0.01973 0.00000 0.00000 116 117 118 119 120 (A1)--V (B2)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 4.38381 4.41717 4.61098 4.68170 4.95138 1 1 C 1S -0.04461 0.20137 -0.28304 -0.27602 0.22391 2 2S 0.08440 -1.20165 1.42110 1.62328 -1.17631 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.01101 -0.00939 -0.02397 -0.01794 0.02494 5 2PZ 0.08705 -0.13611 0.05470 -0.05062 0.07342 6 3S 0.98531 -0.34206 2.19739 1.40660 -2.26553 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.44881 0.14224 -0.76746 -0.36651 0.64868 9 3PZ 0.23270 0.39058 0.40446 -0.09798 -0.51752 10 4XX -0.14682 0.77260 -1.00875 -0.99776 0.74515 11 4YY -0.07801 0.86514 -1.18297 -1.26591 1.05625 12 4ZZ 0.02118 0.66071 -0.98437 -1.29623 1.06211 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 -0.00023 -0.00586 0.07067 0.06430 -0.08486 16 2 C 1S -0.04461 -0.20137 -0.28304 0.27602 0.22391 17 2S 0.08440 1.20165 1.42110 -1.62328 -1.17631 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.01101 -0.00939 0.02397 -0.01794 -0.02494 20 2PZ 0.08705 0.13611 0.05470 0.05062 0.07342 21 3S 0.98531 0.34206 2.19739 -1.40660 -2.26553 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.44881 0.14224 0.76746 -0.36651 -0.64868 24 3PZ 0.23270 -0.39058 0.40446 0.09798 -0.51752 25 4XX -0.14682 -0.77260 -1.00875 0.99776 0.74515 26 4YY -0.07801 -0.86514 -1.18297 1.26591 1.05625 27 4ZZ 0.02118 -0.66071 -0.98437 1.29623 1.06211 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 0.00023 -0.00586 -0.07067 0.06430 0.08486 31 3 C 1S -0.20962 -0.28113 -0.13467 -0.18937 -0.20001 32 2S 1.47810 1.66938 0.94399 1.17695 1.13439 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.15666 0.00149 -0.05083 0.03270 -0.05205 35 2PZ 0.04774 -0.08824 -0.15883 0.10499 0.02978 36 3S -0.44411 1.06586 -0.18350 1.00958 2.35020 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.38431 0.16004 -0.09483 0.31489 0.72130 39 3PZ 0.21605 -0.35661 0.37241 -0.03838 -0.54475 40 4XX -0.79908 -1.06512 -0.48657 -0.68080 -0.68149 41 4YY -0.85230 -1.19995 -0.79723 -0.87336 -1.04146 42 4ZZ -0.91469 -1.05468 -0.52845 -1.02893 -1.05870 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 0.16860 0.06935 -0.01453 0.04641 -0.00606 46 4 C 1S -0.35964 0.00000 0.21877 0.00000 0.22995 47 2S 2.15089 0.00000 -1.36661 0.00000 -1.32571 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 -0.17849 0.00000 -0.14909 0.00000 50 2PZ -0.12075 0.00000 -0.04508 0.00000 -0.03145 51 3S 1.61042 0.00000 -0.73281 0.00000 -2.32975 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 -0.05247 0.00000 0.28125 0.00000 54 3PZ -0.64567 0.00000 0.00651 0.00000 0.98230 55 4XX -1.35621 0.00000 0.81289 0.00000 0.77211 56 4YY -1.24749 0.00000 1.06092 0.00000 1.17567 57 4ZZ -1.51140 0.00000 1.09643 0.00000 1.19972 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 0.15427 0.00000 0.12678 0.00000 61 5 C 1S -0.20962 0.28113 -0.13467 0.18937 -0.20001 62 2S 1.47810 -1.66938 0.94399 -1.17695 1.13439 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY -0.15666 0.00149 0.05083 0.03270 0.05205 65 2PZ 0.04774 0.08824 -0.15883 -0.10499 0.02978 66 3S -0.44411 -1.06586 -0.18350 -1.00958 2.35020 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.38431 0.16004 0.09483 0.31489 -0.72130 69 3PZ 0.21605 0.35661 0.37241 0.03838 -0.54475 70 4XX -0.79908 1.06512 -0.48657 0.68080 -0.68149 71 4YY -0.85230 1.19995 -0.79723 0.87336 -1.04146 72 4ZZ -0.91469 1.05468 -0.52845 1.02893 -1.05870 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 -0.16860 0.06935 0.01453 0.04641 0.00606 76 6 H 1S 0.01849 -0.12514 0.23865 0.21767 -0.22543 77 2S 0.06332 0.07287 0.06281 -0.03479 -0.05215 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.01759 0.10170 -0.20019 -0.22830 0.22756 80 3PZ -0.02033 -0.07256 0.07579 0.12859 -0.08310 81 7 H 1S 0.09507 0.00000 0.04246 0.00000 0.01610 82 2S -0.42861 0.00000 -0.49953 0.00000 0.27086 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 -0.06576 0.00000 0.08732 0.00000 85 3PZ 0.07659 0.00000 -0.00383 0.00000 0.04544 86 8 H 1S 0.01849 0.12514 0.23865 -0.21767 -0.22543 87 2S 0.06332 -0.07287 0.06281 0.03479 -0.05215 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY -0.01759 0.10170 0.20019 -0.22830 -0.22756 90 3PZ -0.02033 0.07256 0.07579 -0.12859 -0.08310 91 9 H 1S 0.18338 0.21800 0.13417 0.17340 0.19886 92 2S -0.19375 -0.03147 -0.12726 -0.01740 0.10391 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.15208 0.18501 0.11990 0.16010 0.19726 95 3PZ -0.10256 -0.09191 -0.09572 -0.11205 -0.11270 96 10 H 1S 0.29284 0.00000 -0.18110 0.00000 -0.25516 97 2S -0.01100 0.00000 0.08014 0.00000 -0.10634 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00875 0.00000 -0.01153 0.00000 100 3PZ -0.23700 0.00000 0.22492 0.00000 0.26023 101 11 H 1S 0.18338 -0.21800 0.13417 -0.17340 0.19886 102 2S -0.19375 0.03147 -0.12726 0.01740 0.10391 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY -0.15208 0.18501 -0.11990 0.16010 -0.19726 105 3PZ -0.10256 0.09191 -0.09572 0.11205 -0.11270 106 12 B 1S -0.03758 0.00000 0.00106 0.00000 -0.01081 107 2S 0.49992 0.00000 -0.08683 0.00000 0.39511 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 -0.12256 0.00000 0.13875 0.00000 110 2PZ 0.02433 0.00000 0.05502 0.00000 -0.02125 111 3S -0.76673 0.00000 -1.59360 0.00000 1.21752 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 0.00000 0.46193 0.00000 -0.53940 0.00000 114 3PZ -0.94770 0.00000 -1.34767 0.00000 0.87588 115 4XX -0.13453 0.00000 0.05353 0.00000 -0.08958 116 4YY -0.23866 0.00000 0.21987 0.00000 -0.34468 117 4ZZ -0.36980 0.00000 0.05524 0.00000 -0.25825 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 -0.15612 0.00000 0.23297 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05494 2 2S -0.06258 0.32009 3 2PX 0.00000 0.00000 0.32515 4 2PY 0.01504 -0.03057 0.00000 0.41492 5 2PZ 0.00669 -0.01133 0.00000 0.03375 0.40573 6 3S -0.18217 0.27488 0.00000 -0.07014 -0.02218 7 3PX 0.00000 0.00000 0.24524 0.00000 0.00000 8 3PY 0.00141 0.01254 0.00000 0.07553 0.00032 9 3PZ 0.00031 -0.00911 0.00000 0.03755 0.11120 10 4XX -0.01168 -0.01387 0.00000 -0.00418 -0.00327 11 4YY -0.01549 -0.00490 0.00000 0.00869 -0.01451 12 4ZZ -0.01557 -0.00482 0.00000 -0.00281 0.01539 13 4XY 0.00000 0.00000 -0.00167 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00683 0.00000 0.00000 15 4YZ -0.00017 -0.00019 0.00000 -0.01041 0.00041 16 2 C 1S -0.00323 0.00968 0.00000 -0.01308 -0.00369 17 2S 0.00968 -0.01958 0.00000 0.02947 0.01090 18 2PX 0.00000 0.00000 0.04729 0.00000 0.00000 19 2PY 0.01308 -0.02947 0.00000 0.03274 0.01143 20 2PZ -0.00369 0.01090 0.00000 -0.01143 0.00030 21 3S -0.00575 -0.01640 0.00000 0.07394 0.00702 22 3PX 0.00000 0.00000 0.03730 0.00000 0.00000 23 3PY -0.00595 -0.00037 0.00000 0.00820 -0.00650 24 3PZ -0.01000 0.01130 0.00000 -0.01240 0.02423 25 4XX 0.00047 -0.00020 0.00000 0.00045 0.00011 26 4YY -0.00183 0.00438 0.00000 -0.00844 -0.00417 27 4ZZ 0.00119 -0.00209 0.00000 0.00413 0.00298 28 4XY 0.00000 0.00000 0.00447 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.00579 0.00000 0.00000 30 4YZ -0.00026 0.00081 0.00000 -0.00119 -0.00120 31 3 C 1S -0.00322 0.00627 0.00000 -0.00645 0.00445 32 2S 0.00581 -0.01205 0.00000 0.01642 -0.00495 33 2PX 0.00000 0.00000 -0.11011 0.00000 0.00000 34 2PY 0.00654 -0.01363 0.00000 0.00948 -0.02305 35 2PZ -0.00389 0.00713 0.00000 -0.02212 -0.01879 36 3S 0.02728 -0.03600 0.00000 0.01694 -0.06762 37 3PX 0.00000 0.00000 -0.09430 0.00000 0.00000 38 3PY 0.01269 -0.01956 0.00000 0.00228 -0.02939 39 3PZ -0.00397 -0.00002 0.00000 0.01155 0.00986 40 4XX -0.00038 0.00044 0.00000 0.00032 0.00076 41 4YY 0.00012 -0.00030 0.00000 -0.00084 -0.00212 42 4ZZ -0.00007 0.00047 0.00000 0.00022 0.00151 43 4XY 0.00000 0.00000 -0.00080 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.00521 0.00000 0.00000 45 4YZ -0.00013 0.00041 0.00000 -0.00017 -0.00092 46 4 C 1S -0.00379 0.00971 0.00000 -0.00912 0.01155 47 2S 0.00952 -0.02105 0.00000 0.01781 -0.03346 48 2PX 0.00000 0.00000 -0.06380 0.00000 0.00000 49 2PY 0.01053 -0.02535 0.00000 0.02248 -0.02477 50 2PZ -0.01215 0.02850 0.00000 -0.01416 0.03125 51 3S 0.00497 -0.02600 0.00000 0.11808 0.02472 52 3PX 0.00000 0.00000 -0.08337 0.00000 0.00000 53 3PY 0.01457 -0.03124 0.00000 0.06525 -0.01252 54 3PZ 0.00380 0.00297 0.00000 -0.03603 -0.04766 55 4XX 0.00004 0.00026 0.00000 -0.00029 -0.00064 56 4YY 0.00104 -0.00191 0.00000 0.00027 -0.00290 57 4ZZ -0.00199 0.00447 0.00000 -0.00168 0.00964 58 4XY 0.00000 0.00000 0.00998 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.00319 0.00000 0.00000 60 4YZ 0.00091 -0.00176 0.00000 0.00040 -0.00684 61 5 C 1S 0.01710 -0.03204 0.00000 0.00241 -0.08279 62 2S -0.03218 0.05420 0.00000 0.00301 0.17359 63 2PX 0.00000 0.00000 0.20976 0.00000 0.00000 64 2PY -0.00263 0.00724 0.00000 0.01563 0.01583 65 2PZ 0.07693 -0.15280 0.00000 0.00869 -0.31106 66 3S -0.00038 0.02734 0.00000 -0.06710 0.14928 67 3PX 0.00000 0.00000 0.15661 0.00000 0.00000 68 3PY 0.00670 -0.02091 0.00000 0.09950 0.08351 69 3PZ 0.00526 -0.02367 0.00000 -0.01372 -0.10340 70 4XX 0.00210 -0.00436 0.00000 0.00115 -0.00592 71 4YY 0.00325 -0.00721 0.00000 0.00084 -0.01335 72 4ZZ -0.00694 0.01159 0.00000 -0.00281 0.00243 73 4XY 0.00000 0.00000 0.00303 0.00000 0.00000 74 4XZ 0.00000 0.00000 -0.01395 0.00000 0.00000 75 4YZ -0.00022 0.00092 0.00000 -0.01608 -0.00371 76 6 H 1S -0.05672 0.10584 0.00000 0.23799 -0.10234 77 2S -0.01322 0.02610 0.00000 0.31063 -0.10195 78 3PX 0.00000 0.00000 0.00909 0.00000 0.00000 79 3PY 0.00588 -0.00983 0.00000 -0.00376 0.00618 80 3PZ -0.00187 0.00295 0.00000 0.00788 0.00652 81 7 H 1S 0.00962 -0.02345 0.00000 0.02080 0.02879 82 2S 0.02641 -0.04729 0.00000 0.05027 0.09407 83 3PX 0.00000 0.00000 0.00321 0.00000 0.00000 84 3PY -0.00093 0.00147 0.00000 -0.00220 -0.00147 85 3PZ -0.00010 -0.00006 0.00000 -0.00018 -0.00088 86 8 H 1S -0.00775 0.01526 0.00000 -0.02342 -0.01350 87 2S -0.01693 0.03267 0.00000 -0.06265 -0.03040 88 3PX 0.00000 0.00000 0.00132 0.00000 0.00000 89 3PY 0.00037 -0.00094 0.00000 0.00152 0.00097 90 3PZ -0.00034 0.00086 0.00000 -0.00131 -0.00083 91 9 H 1S -0.00051 0.00064 0.00000 -0.00339 0.00129 92 2S 0.00197 -0.00315 0.00000 -0.00529 -0.00315 93 3PX 0.00000 0.00000 -0.00369 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 -0.00840 0.01823 0.00000 -0.00439 0.03250 97 2S -0.01598 0.03281 0.00000 -0.01310 0.08505 98 3PX 0.00000 0.00000 -0.00249 0.00000 0.00000 99 3PY 0.00023 -0.00045 0.00000 -0.00027 -0.00145 100 3PZ -0.00015 0.00025 0.00000 -0.00005 0.00069 101 11 H 1S 0.01012 -0.02237 0.00000 -0.02749 -0.04915 102 2S 0.01045 -0.01867 0.00000 -0.09152 -0.13360 103 3PX 0.00000 0.00000 0.00517 0.00000 0.00000 104 3PY -0.00050 0.00102 0.00000 -0.00046 0.00055 105 3PZ 0.00092 -0.00181 0.00000 -0.00070 -0.00528 106 12 B 1S 0.02054 -0.03741 0.00000 0.06872 0.04735 107 2S -0.03137 0.05598 0.00000 -0.11201 -0.07702 108 2PX 0.00000 0.00000 0.15258 0.00000 0.00000 109 2PY -0.06421 0.12910 0.00000 -0.19274 -0.14260 110 2PZ -0.03664 0.07443 0.00000 -0.12204 -0.06658 111 3S -0.00281 0.03447 0.00000 -0.12957 -0.08490 112 3PX 0.00000 0.00000 0.12450 0.00000 0.00000 113 3PY -0.01106 0.03169 0.00000 -0.06775 -0.08337 114 3PZ 0.01051 0.00594 0.00000 -0.03801 0.01110 115 4XX 0.00180 -0.00364 0.00000 0.00362 0.00231 116 4YY -0.00484 0.00888 0.00000 -0.00143 -0.00955 117 4ZZ 0.00028 -0.00015 0.00000 -0.00331 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 -0.01450 -0.00376 6 7 8 9 10 6 3S 0.26312 7 3PX 0.00000 0.18714 8 3PY 0.00259 0.00000 0.01806 9 3PZ -0.01016 0.00000 0.00599 0.03713 10 4XX -0.01006 0.00000 -0.00133 -0.00087 0.00083 11 4YY -0.00429 0.00000 0.00157 -0.00313 0.00032 12 4ZZ -0.00325 0.00000 -0.00151 0.00385 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 0.00058 0.00000 -0.00147 -0.00075 0.00016 16 2 C 1S -0.00575 0.00000 0.00595 -0.01000 0.00047 17 2S -0.01640 0.00000 0.00037 0.01130 -0.00020 18 2PX 0.00000 0.03730 0.00000 0.00000 0.00000 19 2PY -0.07394 0.00000 0.00820 0.01240 -0.00045 20 2PZ 0.00702 0.00000 0.00650 0.02423 0.00011 21 3S -0.01809 0.00000 0.01215 0.01460 -0.00065 22 3PX 0.00000 0.03153 0.00000 0.00000 0.00000 23 3PY -0.01215 0.00000 0.00131 -0.00198 -0.00030 24 3PZ 0.01460 0.00000 0.00198 0.01257 -0.00014 25 4XX -0.00065 0.00000 0.00030 -0.00014 0.00001 26 4YY 0.00576 0.00000 -0.00152 -0.00292 -0.00003 27 4ZZ -0.00313 0.00000 0.00072 0.00177 0.00000 28 4XY 0.00000 0.00339 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.00499 0.00000 0.00000 0.00000 30 4YZ 0.00086 0.00000 -0.00005 -0.00133 0.00002 31 3 C 1S 0.01205 0.00000 -0.00203 -0.00057 -0.00014 32 2S -0.02527 0.00000 0.00637 0.00072 0.00028 33 2PX 0.00000 -0.09886 0.00000 0.00000 0.00000 34 2PY -0.04785 0.00000 0.00149 -0.02830 0.00016 35 2PZ 0.00777 0.00000 -0.00389 -0.03458 0.00029 36 3S -0.05824 0.00000 0.00556 -0.01729 0.00142 37 3PX 0.00000 -0.08129 0.00000 0.00000 0.00000 38 3PY -0.03568 0.00000 0.00047 -0.01608 0.00060 39 3PZ -0.00407 0.00000 0.00512 -0.00598 -0.00005 40 4XX 0.00089 0.00000 0.00002 0.00019 -0.00001 41 4YY -0.00020 0.00000 -0.00102 -0.00177 -0.00001 42 4ZZ 0.00142 0.00000 0.00042 0.00161 -0.00002 43 4XY 0.00000 -0.00146 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00458 0.00000 0.00000 0.00000 45 4YZ 0.00132 0.00000 0.00008 -0.00100 0.00004 46 4 C 1S -0.00254 0.00000 0.00618 0.00181 0.00017 47 2S -0.01272 0.00000 -0.00583 -0.01156 0.00010 48 2PX 0.00000 -0.07574 0.00000 0.00000 0.00000 49 2PY -0.00559 0.00000 -0.01411 0.01463 -0.00019 50 2PZ 0.06949 0.00000 0.01633 0.03553 0.00024 51 3S -0.01867 0.00000 0.00940 0.01151 -0.00095 52 3PX 0.00000 -0.08367 0.00000 0.00000 0.00000 53 3PY -0.03402 0.00000 0.00606 0.00904 0.00008 54 3PZ 0.01296 0.00000 -0.00196 -0.01207 0.00085 55 4XX 0.00006 0.00000 0.00027 -0.00018 0.00004 56 4YY -0.00336 0.00000 -0.00033 -0.00186 0.00004 57 4ZZ 0.00542 0.00000 0.00046 0.00415 -0.00018 58 4XY 0.00000 0.00747 0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.00193 0.00000 0.00000 0.00000 60 4YZ -0.00249 0.00000 0.00096 -0.00206 0.00017 61 5 C 1S -0.00911 0.00000 0.00460 -0.01327 0.00266 62 2S 0.02827 0.00000 -0.00995 0.04001 -0.00543 63 2PX 0.00000 0.14052 0.00000 0.00000 0.00000 64 2PY -0.01115 0.00000 0.02619 0.00065 0.00030 65 2PZ -0.13458 0.00000 -0.00715 -0.08205 0.00801 66 3S 0.01205 0.00000 -0.02392 0.02361 -0.00299 67 3PX 0.00000 0.10648 0.00000 0.00000 0.00000 68 3PY -0.03229 0.00000 0.02059 0.03010 -0.00086 69 3PZ -0.01150 0.00000 -0.00458 -0.02426 0.00185 70 4XX -0.00283 0.00000 0.00051 -0.00110 0.00031 71 4YY -0.00744 0.00000 -0.00019 -0.00442 0.00037 72 4ZZ 0.01163 0.00000 0.00070 0.00113 -0.00040 73 4XY 0.00000 0.00313 0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.01113 0.00000 0.00000 0.00000 75 4YZ 0.00077 0.00000 -0.00194 -0.00282 0.00022 76 6 H 1S 0.06865 0.00000 0.05062 -0.01231 -0.00676 77 2S -0.01113 0.00000 0.05679 -0.00649 -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 -0.02145 0.00000 -0.01115 0.00823 -0.00027 82 2S -0.04499 0.00000 -0.01060 0.03027 -0.00022 83 3PX 0.00000 0.00256 0.00000 0.00000 0.00000 84 3PY 0.00167 0.00000 -0.00027 -0.00056 -0.00001 85 3PZ -0.00003 0.00000 -0.00061 -0.00039 -0.00003 86 8 H 1S 0.04376 0.00000 -0.00915 -0.01620 0.00015 87 2S 0.06446 0.00000 -0.01536 -0.02965 0.00028 88 3PX 0.00000 0.00109 0.00000 0.00000 0.00000 89 3PY -0.00024 0.00000 -0.00013 0.00008 0.00000 90 3PZ 0.00180 0.00000 -0.00023 0.00006 0.00001 91 9 H 1S 0.01039 0.00000 -0.00085 0.00316 0.00007 92 2S 0.00644 0.00000 -0.00410 0.00184 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 0.04788 0.00000 0.00822 0.02760 -0.00028 97 2S 0.06212 0.00000 0.01030 0.04726 -0.00090 98 3PX 0.00000 -0.00263 0.00000 0.00000 0.00000 99 3PY 0.00005 0.00000 -0.00035 0.00000 0.00002 100 3PZ -0.00094 0.00000 -0.00011 -0.00029 -0.00002 101 11 H 1S -0.03679 0.00000 0.00164 -0.02283 0.00123 102 2S -0.02874 0.00000 -0.00413 -0.05235 0.00292 103 3PX 0.00000 0.00345 0.00000 0.00000 0.00000 104 3PY 0.00161 0.00000 0.00011 0.00028 0.00001 105 3PZ -0.00087 0.00000 -0.00039 -0.00122 0.00014 106 12 B 1S -0.04761 0.00000 0.02910 0.01457 0.00154 107 2S 0.05084 0.00000 -0.02443 -0.03097 -0.00133 108 2PX 0.00000 0.11993 0.00000 0.00000 0.00000 109 2PY 0.14623 0.00000 -0.02370 -0.05118 -0.00117 110 2PZ 0.06715 0.00000 -0.00604 -0.02474 -0.00085 111 3S 0.03389 0.00000 -0.02351 -0.03221 0.00009 112 3PX 0.00000 0.09897 0.00000 0.00000 0.00000 113 3PY 0.03894 0.00000 -0.00814 -0.02458 0.00038 114 3PZ 0.00403 0.00000 -0.00214 0.00294 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 -0.00042 0.00000 -0.00144 0.00299 -0.00009 118 4XY 0.00000 0.00539 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00555 0.00000 0.00000 0.00000 120 4YZ 0.01417 0.00000 -0.00177 -0.00251 -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 -0.00183 0.00119 0.00000 0.00000 0.00026 17 2S 0.00438 -0.00209 0.00000 0.00000 -0.00081 18 2PX 0.00000 0.00000 -0.00447 -0.00579 0.00000 19 2PY 0.00844 -0.00413 0.00000 0.00000 -0.00119 20 2PZ -0.00417 0.00298 0.00000 0.00000 0.00120 21 3S 0.00576 -0.00313 0.00000 0.00000 -0.00086 22 3PX 0.00000 0.00000 -0.00339 -0.00499 0.00000 23 3PY 0.00152 -0.00072 0.00000 0.00000 -0.00005 24 3PZ -0.00292 0.00177 0.00000 0.00000 0.00133 25 4XX -0.00003 0.00000 0.00000 0.00000 -0.00002 26 4YY -0.00013 -0.00016 0.00000 0.00000 0.00015 27 4ZZ -0.00016 0.00027 0.00000 0.00000 0.00002 28 4XY 0.00000 0.00000 -0.00004 0.00007 0.00000 29 4XZ 0.00000 0.00000 -0.00007 -0.00009 0.00000 30 4YZ -0.00015 -0.00002 0.00000 0.00000 0.00004 31 3 C 1S -0.00013 -0.00011 0.00000 0.00000 -0.00033 32 2S -0.00022 0.00047 0.00000 0.00000 0.00091 33 2PX 0.00000 0.00000 -0.00228 -0.00200 0.00000 34 2PY 0.00098 -0.00151 0.00000 0.00000 0.00147 35 2PZ 0.00089 -0.00217 0.00000 0.00000 0.00077 36 3S 0.00332 -0.00162 0.00000 0.00000 0.00092 37 3PX 0.00000 0.00000 -0.00168 -0.00228 0.00000 38 3PY 0.00399 -0.00292 0.00000 0.00000 -0.00015 39 3PZ 0.00055 -0.00087 0.00000 0.00000 0.00130 40 4XX -0.00006 0.00003 0.00000 0.00000 0.00001 41 4YY 0.00011 0.00000 0.00000 0.00000 -0.00031 42 4ZZ 0.00009 -0.00012 0.00000 0.00000 0.00010 43 4XY 0.00000 0.00000 0.00005 0.00030 0.00000 44 4XZ 0.00000 0.00000 0.00021 0.00035 0.00000 45 4YZ -0.00034 0.00011 0.00000 0.00000 0.00019 46 4 C 1S -0.00048 -0.00016 0.00000 0.00000 0.00191 47 2S 0.00179 0.00029 0.00000 0.00000 -0.00404 48 2PX 0.00000 0.00000 0.00129 0.00808 0.00000 49 2PY 0.00283 0.00280 0.00000 0.00000 -0.00792 50 2PZ -0.00164 -0.00198 0.00000 0.00000 0.00508 51 3S -0.00066 0.00279 0.00000 0.00000 -0.00613 52 3PX 0.00000 0.00000 0.00155 0.00594 0.00000 53 3PY 0.00373 -0.00027 0.00000 0.00000 -0.00377 54 3PZ 0.00208 -0.00281 0.00000 0.00000 0.00155 55 4XX 0.00002 -0.00012 0.00000 0.00000 0.00015 56 4YY 0.00010 0.00015 0.00000 0.00000 0.00007 57 4ZZ -0.00044 0.00015 0.00000 0.00000 0.00017 58 4XY 0.00000 0.00000 0.00010 0.00045 0.00000 59 4XZ 0.00000 0.00000 0.00005 -0.00016 0.00000 60 4YZ 0.00023 -0.00037 0.00000 0.00000 0.00033 61 5 C 1S 0.00356 -0.00685 0.00000 0.00000 -0.00007 62 2S -0.00827 0.01266 0.00000 0.00000 -0.00026 63 2PX 0.00000 0.00000 0.00093 0.01253 0.00000 64 2PY -0.00189 0.00052 0.00000 0.00000 0.01173 65 2PZ 0.01390 -0.00680 0.00000 0.00000 -0.00087 66 3S -0.00821 0.01093 0.00000 0.00000 0.00106 67 3PX 0.00000 0.00000 0.00084 0.00912 0.00000 68 3PY -0.00151 0.00316 0.00000 0.00000 0.00114 69 3PZ 0.00375 -0.00212 0.00000 0.00000 -0.00068 70 4XX 0.00033 -0.00047 0.00000 0.00000 -0.00002 71 4YY 0.00062 -0.00038 0.00000 0.00000 -0.00002 72 4ZZ -0.00024 -0.00021 0.00000 0.00000 0.00012 73 4XY 0.00000 0.00000 -0.00003 -0.00020 0.00000 74 4XZ 0.00000 0.00000 0.00012 -0.00005 0.00000 75 4YZ -0.00029 0.00003 0.00000 0.00000 0.00093 76 6 H 1S 0.00883 -0.00820 0.00000 0.00000 -0.00775 77 2S 0.01219 -0.00813 0.00000 0.00000 -0.01055 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 -0.00331 0.00568 0.00000 0.00000 0.00304 82 2S -0.00681 0.00997 0.00000 0.00000 0.00340 83 3PX 0.00000 0.00000 -0.00005 -0.00003 0.00000 84 3PY -0.00007 -0.00001 0.00000 0.00000 0.00006 85 3PZ -0.00004 0.00012 0.00000 0.00000 0.00014 86 8 H 1S -0.00237 0.00038 0.00000 0.00000 0.00050 87 2S -0.00493 0.00120 0.00000 0.00000 0.00174 88 3PX 0.00000 0.00000 -0.00013 -0.00018 0.00000 89 3PY 0.00009 -0.00002 0.00000 0.00000 -0.00004 90 3PZ -0.00016 0.00008 0.00000 0.00000 0.00003 91 9 H 1S 0.00093 -0.00019 0.00000 0.00000 -0.00115 92 2S 0.00324 -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 -0.00150 -0.00045 0.00000 0.00000 0.00169 97 2S -0.00399 0.00100 0.00000 0.00000 0.00310 98 3PX 0.00000 0.00000 0.00005 0.00021 0.00000 99 3PY 0.00006 0.00003 0.00000 0.00000 -0.00012 100 3PZ -0.00003 0.00004 0.00000 0.00000 0.00002 101 11 H 1S 0.00023 0.00249 0.00000 0.00000 0.00732 102 2S 0.00220 -0.00172 0.00000 0.00000 0.00976 103 3PX 0.00000 0.00000 0.00004 0.00033 0.00000 104 3PY 0.00000 -0.00023 0.00000 0.00000 -0.00009 105 3PZ 0.00026 -0.00027 0.00000 0.00000 -0.00019 106 12 B 1S -0.00121 0.00088 0.00000 0.00000 -0.00252 107 2S 0.00202 -0.00240 0.00000 0.00000 0.00448 108 2PX 0.00000 0.00000 -0.00255 -0.00084 0.00000 109 2PY -0.00578 -0.00166 0.00000 0.00000 0.00528 110 2PZ 0.00450 -0.00803 0.00000 0.00000 -0.00033 111 3S 0.00263 -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 0.00204 114 3PZ -0.00024 -0.00089 0.00000 0.00000 0.00033 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 2.05494 17 2S -0.06258 0.32009 18 2PX 0.00000 0.00000 0.32515 19 2PY -0.01504 0.03057 0.00000 0.41492 20 2PZ 0.00669 -0.01133 0.00000 -0.03375 0.40573 21 3S -0.18217 0.27488 0.00000 0.07014 -0.02218 22 3PX 0.00000 0.00000 0.24524 0.00000 0.00000 23 3PY -0.00141 -0.01254 0.00000 0.07553 -0.00032 24 3PZ 0.00031 -0.00911 0.00000 -0.03755 0.11120 25 4XX -0.01168 -0.01387 0.00000 0.00418 -0.00327 26 4YY -0.01549 -0.00490 0.00000 -0.00869 -0.01451 27 4ZZ -0.01557 -0.00482 0.00000 0.00281 0.01539 28 4XY 0.00000 0.00000 0.00167 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00683 0.00000 0.00000 30 4YZ 0.00017 0.00019 0.00000 -0.01041 -0.00041 31 3 C 1S 0.01710 -0.03204 0.00000 -0.00241 -0.08279 32 2S -0.03218 0.05420 0.00000 -0.00301 0.17359 33 2PX 0.00000 0.00000 0.20976 0.00000 0.00000 34 2PY 0.00263 -0.00724 0.00000 0.01563 -0.01583 35 2PZ 0.07693 -0.15280 0.00000 -0.00869 -0.31106 36 3S -0.00038 0.02734 0.00000 0.06710 0.14928 37 3PX 0.00000 0.00000 0.15661 0.00000 0.00000 38 3PY -0.00670 0.02091 0.00000 0.09950 -0.08351 39 3PZ 0.00526 -0.02367 0.00000 0.01372 -0.10340 40 4XX 0.00210 -0.00436 0.00000 -0.00115 -0.00592 41 4YY 0.00325 -0.00721 0.00000 -0.00084 -0.01335 42 4ZZ -0.00694 0.01159 0.00000 0.00281 0.00243 43 4XY 0.00000 0.00000 -0.00303 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.01395 0.00000 0.00000 45 4YZ 0.00022 -0.00092 0.00000 -0.01608 0.00371 46 4 C 1S -0.00379 0.00971 0.00000 0.00912 0.01155 47 2S 0.00952 -0.02105 0.00000 -0.01781 -0.03346 48 2PX 0.00000 0.00000 -0.06380 0.00000 0.00000 49 2PY -0.01053 0.02535 0.00000 0.02248 0.02477 50 2PZ -0.01215 0.02850 0.00000 0.01416 0.03125 51 3S 0.00497 -0.02600 0.00000 -0.11808 0.02472 52 3PX 0.00000 0.00000 -0.08337 0.00000 0.00000 53 3PY -0.01457 0.03124 0.00000 0.06525 0.01252 54 3PZ 0.00380 0.00297 0.00000 0.03603 -0.04766 55 4XX 0.00004 0.00026 0.00000 0.00029 -0.00064 56 4YY 0.00104 -0.00191 0.00000 -0.00027 -0.00290 57 4ZZ -0.00199 0.00447 0.00000 0.00168 0.00964 58 4XY 0.00000 0.00000 -0.00998 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.00319 0.00000 0.00000 60 4YZ -0.00091 0.00176 0.00000 0.00040 0.00684 61 5 C 1S -0.00322 0.00627 0.00000 0.00645 0.00445 62 2S 0.00581 -0.01205 0.00000 -0.01642 -0.00495 63 2PX 0.00000 0.00000 -0.11011 0.00000 0.00000 64 2PY -0.00654 0.01363 0.00000 0.00948 0.02305 65 2PZ -0.00389 0.00713 0.00000 0.02212 -0.01879 66 3S 0.02728 -0.03600 0.00000 -0.01694 -0.06762 67 3PX 0.00000 0.00000 -0.09430 0.00000 0.00000 68 3PY -0.01269 0.01956 0.00000 0.00228 0.02939 69 3PZ -0.00397 -0.00002 0.00000 -0.01155 0.00986 70 4XX -0.00038 0.00044 0.00000 -0.00032 0.00076 71 4YY 0.00012 -0.00030 0.00000 0.00084 -0.00212 72 4ZZ -0.00007 0.00047 0.00000 -0.00022 0.00151 73 4XY 0.00000 0.00000 0.00080 0.00000 0.00000 74 4XZ 0.00000 0.00000 -0.00521 0.00000 0.00000 75 4YZ 0.00013 -0.00041 0.00000 -0.00017 0.00092 76 6 H 1S -0.00775 0.01526 0.00000 0.02342 -0.01350 77 2S -0.01693 0.03267 0.00000 0.06265 -0.03040 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 0.00962 -0.02345 0.00000 -0.02080 0.02879 82 2S 0.02641 -0.04729 0.00000 -0.05027 0.09407 83 3PX 0.00000 0.00000 0.00321 0.00000 0.00000 84 3PY 0.00093 -0.00147 0.00000 -0.00220 0.00147 85 3PZ -0.00010 -0.00006 0.00000 0.00018 -0.00088 86 8 H 1S -0.05672 0.10584 0.00000 -0.23799 -0.10234 87 2S -0.01322 0.02610 0.00000 -0.31063 -0.10195 88 3PX 0.00000 0.00000 0.00909 0.00000 0.00000 89 3PY -0.00588 0.00983 0.00000 -0.00376 -0.00618 90 3PZ -0.00187 0.00295 0.00000 -0.00788 0.00652 91 9 H 1S 0.01012 -0.02237 0.00000 0.02749 -0.04915 92 2S 0.01045 -0.01867 0.00000 0.09152 -0.13360 93 3PX 0.00000 0.00000 0.00517 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 -0.00528 96 10 H 1S -0.00840 0.01823 0.00000 0.00439 0.03250 97 2S -0.01598 0.03281 0.00000 0.01310 0.08505 98 3PX 0.00000 0.00000 -0.00249 0.00000 0.00000 99 3PY -0.00023 0.00045 0.00000 -0.00027 0.00145 100 3PZ -0.00015 0.00025 0.00000 0.00005 0.00069 101 11 H 1S -0.00051 0.00064 0.00000 0.00339 0.00129 102 2S 0.00197 -0.00315 0.00000 0.00529 -0.00315 103 3PX 0.00000 0.00000 -0.00369 0.00000 0.00000 104 3PY 0.00001 -0.00006 0.00000 -0.00023 0.00002 105 3PZ 0.00000 0.00013 0.00000 0.00032 -0.00031 106 12 B 1S 0.02054 -0.03741 0.00000 -0.06872 0.04735 107 2S -0.03137 0.05598 0.00000 0.11201 -0.07702 108 2PX 0.00000 0.00000 0.15258 0.00000 0.00000 109 2PY 0.06421 -0.12910 0.00000 -0.19274 0.14260 110 2PZ -0.03664 0.07443 0.00000 0.12204 -0.06658 111 3S -0.00281 0.03447 0.00000 0.12957 -0.08490 112 3PX 0.00000 0.00000 0.12450 0.00000 0.00000 113 3PY 0.01106 -0.03169 0.00000 -0.06775 0.08337 114 3PZ 0.01051 0.00594 0.00000 0.03801 0.01110 115 4XX 0.00180 -0.00364 0.00000 -0.00362 0.00231 116 4YY -0.00484 0.00888 0.00000 0.00143 -0.00955 117 4ZZ 0.00028 -0.00015 0.00000 0.00331 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 -0.01450 0.00376 21 22 23 24 25 21 3S 0.26312 22 3PX 0.00000 0.18714 23 3PY -0.00259 0.00000 0.01806 24 3PZ -0.01016 0.00000 -0.00599 0.03713 25 4XX -0.01006 0.00000 0.00133 -0.00087 0.00083 26 4YY -0.00429 0.00000 -0.00157 -0.00313 0.00032 27 4ZZ -0.00325 0.00000 0.00151 0.00385 0.00020 28 4XY 0.00000 0.00130 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00447 0.00000 0.00000 0.00000 30 4YZ -0.00058 0.00000 -0.00147 0.00075 -0.00016 31 3 C 1S -0.00911 0.00000 -0.00460 -0.01327 0.00266 32 2S 0.02827 0.00000 0.00995 0.04001 -0.00543 33 2PX 0.00000 0.14052 0.00000 0.00000 0.00000 34 2PY 0.01115 0.00000 0.02619 -0.00065 -0.00030 35 2PZ -0.13458 0.00000 0.00715 -0.08205 0.00801 36 3S 0.01205 0.00000 0.02392 0.02361 -0.00299 37 3PX 0.00000 0.10648 0.00000 0.00000 0.00000 38 3PY 0.03229 0.00000 0.02059 -0.03010 0.00086 39 3PZ -0.01150 0.00000 0.00458 -0.02426 0.00185 40 4XX -0.00283 0.00000 -0.00051 -0.00110 0.00031 41 4YY -0.00744 0.00000 0.00019 -0.00442 0.00037 42 4ZZ 0.01163 0.00000 -0.00070 0.00113 -0.00040 43 4XY 0.00000 -0.00313 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.01113 0.00000 0.00000 0.00000 45 4YZ -0.00077 0.00000 -0.00194 0.00282 -0.00022 46 4 C 1S -0.00254 0.00000 -0.00618 0.00181 0.00017 47 2S -0.01272 0.00000 0.00583 -0.01156 0.00010 48 2PX 0.00000 -0.07574 0.00000 0.00000 0.00000 49 2PY 0.00559 0.00000 -0.01411 -0.01463 0.00019 50 2PZ 0.06949 0.00000 -0.01633 0.03553 0.00024 51 3S -0.01867 0.00000 -0.00940 0.01151 -0.00095 52 3PX 0.00000 -0.08367 0.00000 0.00000 0.00000 53 3PY 0.03402 0.00000 0.00606 -0.00904 -0.00008 54 3PZ 0.01296 0.00000 0.00196 -0.01207 0.00085 55 4XX 0.00006 0.00000 -0.00027 -0.00018 0.00004 56 4YY -0.00336 0.00000 0.00033 -0.00186 0.00004 57 4ZZ 0.00542 0.00000 -0.00046 0.00415 -0.00018 58 4XY 0.00000 -0.00747 0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.00193 0.00000 0.00000 0.00000 60 4YZ 0.00249 0.00000 0.00096 0.00206 -0.00017 61 5 C 1S 0.01205 0.00000 0.00203 -0.00057 -0.00014 62 2S -0.02527 0.00000 -0.00637 0.00072 0.00028 63 2PX 0.00000 -0.09886 0.00000 0.00000 0.00000 64 2PY 0.04785 0.00000 0.00149 0.02830 -0.00016 65 2PZ 0.00777 0.00000 0.00389 -0.03458 0.00029 66 3S -0.05824 0.00000 -0.00556 -0.01729 0.00142 67 3PX 0.00000 -0.08129 0.00000 0.00000 0.00000 68 3PY 0.03568 0.00000 0.00047 0.01608 -0.00060 69 3PZ -0.00407 0.00000 -0.00512 -0.00598 -0.00005 70 4XX 0.00089 0.00000 -0.00002 0.00019 -0.00001 71 4YY -0.00020 0.00000 0.00102 -0.00177 -0.00001 72 4ZZ 0.00142 0.00000 -0.00042 0.00161 -0.00002 73 4XY 0.00000 0.00146 0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.00458 0.00000 0.00000 0.00000 75 4YZ -0.00132 0.00000 0.00008 0.00100 -0.00004 76 6 H 1S 0.04376 0.00000 0.00915 -0.01620 0.00015 77 2S 0.06446 0.00000 0.01536 -0.02965 0.00028 78 3PX 0.00000 0.00109 0.00000 0.00000 0.00000 79 3PY 0.00024 0.00000 -0.00013 -0.00008 0.00000 80 3PZ 0.00180 0.00000 0.00023 0.00006 0.00001 81 7 H 1S -0.02145 0.00000 0.01115 0.00823 -0.00027 82 2S -0.04499 0.00000 0.01060 0.03027 -0.00022 83 3PX 0.00000 0.00256 0.00000 0.00000 0.00000 84 3PY -0.00167 0.00000 -0.00027 0.00056 0.00001 85 3PZ -0.00003 0.00000 0.00061 -0.00039 -0.00003 86 8 H 1S 0.06865 0.00000 -0.05062 -0.01231 -0.00676 87 2S -0.01113 0.00000 -0.05679 -0.00649 -0.00458 88 3PX 0.00000 0.00691 0.00000 0.00000 0.00000 89 3PY 0.00836 0.00000 -0.00130 -0.00152 -0.00041 90 3PZ 0.00149 0.00000 -0.00161 0.00218 -0.00028 91 9 H 1S -0.03679 0.00000 -0.00164 -0.02283 0.00123 92 2S -0.02874 0.00000 0.00413 -0.05235 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 0.04788 0.00000 -0.00822 0.02760 -0.00028 97 2S 0.06212 0.00000 -0.01030 0.04726 -0.00090 98 3PX 0.00000 -0.00263 0.00000 0.00000 0.00000 99 3PY -0.00005 0.00000 -0.00035 0.00000 -0.00002 100 3PZ -0.00094 0.00000 0.00011 -0.00029 -0.00002 101 11 H 1S 0.01039 0.00000 0.00085 0.00316 0.00007 102 2S 0.00644 0.00000 0.00410 0.00184 0.00000 103 3PX 0.00000 -0.00318 0.00000 0.00000 0.00000 104 3PY -0.00009 0.00000 0.00010 0.00025 -0.00001 105 3PZ -0.00027 0.00000 0.00009 -0.00068 0.00000 106 12 B 1S -0.04761 0.00000 -0.02910 0.01457 0.00154 107 2S 0.05084 0.00000 0.02443 -0.03097 -0.00133 108 2PX 0.00000 0.11993 0.00000 0.00000 0.00000 109 2PY -0.14623 0.00000 -0.02370 0.05118 0.00117 110 2PZ 0.06715 0.00000 0.00604 -0.02474 -0.00085 111 3S 0.03389 0.00000 0.02351 -0.03221 0.00009 112 3PX 0.00000 0.09897 0.00000 0.00000 0.00000 113 3PY -0.03894 0.00000 -0.00814 0.02458 -0.00038 114 3PZ 0.00403 0.00000 0.00214 0.00294 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 -0.00042 0.00000 0.00144 0.00299 -0.00009 118 4XY 0.00000 -0.00539 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00555 0.00000 0.00000 0.00000 120 4YZ -0.01417 0.00000 -0.00177 0.00251 0.00029 26 27 28 29 30 26 4YY 0.00119 27 4ZZ -0.00064 0.00116 28 4XY 0.00000 0.00000 0.00006 29 4XZ 0.00000 0.00000 -0.00006 0.00049 30 4YZ 0.00035 -0.00021 0.00000 0.00000 0.00070 31 3 C 1S 0.00356 -0.00685 0.00000 0.00000 0.00007 32 2S -0.00827 0.01266 0.00000 0.00000 0.00026 33 2PX 0.00000 0.00000 -0.00093 0.01253 0.00000 34 2PY 0.00189 -0.00052 0.00000 0.00000 0.01173 35 2PZ 0.01390 -0.00680 0.00000 0.00000 0.00087 36 3S -0.00821 0.01093 0.00000 0.00000 -0.00106 37 3PX 0.00000 0.00000 -0.00084 0.00912 0.00000 38 3PY 0.00151 -0.00316 0.00000 0.00000 0.00114 39 3PZ 0.00375 -0.00212 0.00000 0.00000 0.00068 40 4XX 0.00033 -0.00047 0.00000 0.00000 0.00002 41 4YY 0.00062 -0.00038 0.00000 0.00000 0.00002 42 4ZZ -0.00024 -0.00021 0.00000 0.00000 -0.00012 43 4XY 0.00000 0.00000 -0.00003 0.00020 0.00000 44 4XZ 0.00000 0.00000 -0.00012 -0.00005 0.00000 45 4YZ 0.00029 -0.00003 0.00000 0.00000 0.00093 46 4 C 1S -0.00048 -0.00016 0.00000 0.00000 -0.00191 47 2S 0.00179 0.00029 0.00000 0.00000 0.00404 48 2PX 0.00000 0.00000 -0.00129 0.00808 0.00000 49 2PY -0.00283 -0.00280 0.00000 0.00000 -0.00792 50 2PZ -0.00164 -0.00198 0.00000 0.00000 -0.00508 51 3S -0.00066 0.00279 0.00000 0.00000 0.00613 52 3PX 0.00000 0.00000 -0.00155 0.00594 0.00000 53 3PY -0.00373 0.00027 0.00000 0.00000 -0.00377 54 3PZ 0.00208 -0.00281 0.00000 0.00000 -0.00155 55 4XX 0.00002 -0.00012 0.00000 0.00000 -0.00015 56 4YY 0.00010 0.00015 0.00000 0.00000 -0.00007 57 4ZZ -0.00044 0.00015 0.00000 0.00000 -0.00017 58 4XY 0.00000 0.00000 0.00010 -0.00045 0.00000 59 4XZ 0.00000 0.00000 -0.00005 -0.00016 0.00000 60 4YZ -0.00023 0.00037 0.00000 0.00000 0.00033 61 5 C 1S -0.00013 -0.00011 0.00000 0.00000 0.00033 62 2S -0.00022 0.00047 0.00000 0.00000 -0.00091 63 2PX 0.00000 0.00000 0.00228 -0.00200 0.00000 64 2PY -0.00098 0.00151 0.00000 0.00000 0.00147 65 2PZ 0.00089 -0.00217 0.00000 0.00000 -0.00077 66 3S 0.00332 -0.00162 0.00000 0.00000 -0.00092 67 3PX 0.00000 0.00000 0.00168 -0.00228 0.00000 68 3PY -0.00399 0.00292 0.00000 0.00000 -0.00015 69 3PZ 0.00055 -0.00087 0.00000 0.00000 -0.00130 70 4XX -0.00006 0.00003 0.00000 0.00000 -0.00001 71 4YY 0.00011 0.00000 0.00000 0.00000 0.00031 72 4ZZ 0.00009 -0.00012 0.00000 0.00000 -0.00010 73 4XY 0.00000 0.00000 0.00005 -0.00030 0.00000 74 4XZ 0.00000 0.00000 -0.00021 0.00035 0.00000 75 4YZ 0.00034 -0.00011 0.00000 0.00000 0.00019 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 -0.00331 0.00568 0.00000 0.00000 -0.00304 82 2S -0.00681 0.00997 0.00000 0.00000 -0.00340 83 3PX 0.00000 0.00000 0.00005 -0.00003 0.00000 84 3PY 0.00007 0.00001 0.00000 0.00000 0.00006 85 3PZ -0.00004 0.00012 0.00000 0.00000 -0.00014 86 8 H 1S 0.00883 -0.00820 0.00000 0.00000 0.00775 87 2S 0.01219 -0.00813 0.00000 0.00000 0.01055 88 3PX 0.00000 0.00000 0.00005 0.00018 0.00000 89 3PY 0.00018 -0.00036 0.00000 0.00000 0.00014 90 3PZ -0.00008 0.00011 0.00000 0.00000 0.00016 91 9 H 1S 0.00023 0.00249 0.00000 0.00000 -0.00732 92 2S 0.00220 -0.00172 0.00000 0.00000 -0.00976 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 -0.00150 -0.00045 0.00000 0.00000 -0.00169 97 2S -0.00399 0.00100 0.00000 0.00000 -0.00310 98 3PX 0.00000 0.00000 -0.00005 0.00021 0.00000 99 3PY -0.00006 -0.00003 0.00000 0.00000 -0.00012 100 3PZ -0.00003 0.00004 0.00000 0.00000 -0.00002 101 11 H 1S 0.00093 -0.00019 0.00000 0.00000 0.00115 102 2S 0.00324 -0.00147 0.00000 0.00000 0.00303 103 3PX 0.00000 0.00000 0.00005 -0.00007 0.00000 104 3PY 0.00001 0.00001 0.00000 0.00000 0.00004 105 3PZ 0.00003 -0.00006 0.00000 0.00000 -0.00003 106 12 B 1S -0.00121 0.00088 0.00000 0.00000 0.00252 107 2S 0.00202 -0.00240 0.00000 0.00000 -0.00448 108 2PX 0.00000 0.00000 0.00255 -0.00084 0.00000 109 2PY 0.00578 0.00166 0.00000 0.00000 0.00528 110 2PZ 0.00450 -0.00803 0.00000 0.00000 0.00033 111 3S 0.00263 -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 0.00204 114 3PZ -0.00024 -0.00089 0.00000 0.00000 -0.00033 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 31 32 33 34 35 31 3 C 1S 2.05303 32 2S -0.06532 0.33179 33 2PX 0.00000 0.00000 0.33025 34 2PY -0.00449 0.01266 0.00000 0.39628 35 2PZ 0.00627 -0.01574 0.00000 0.01207 0.42006 36 3S -0.15881 0.25364 0.00000 0.03028 -0.02438 37 3PX 0.00000 0.00000 0.23917 0.00000 0.00000 38 3PY 0.00850 -0.02875 0.00000 0.10298 0.05001 39 3PZ -0.00004 0.00493 0.00000 0.02677 0.12956 40 4XX -0.01110 -0.01613 0.00000 0.00012 -0.00044 41 4YY -0.01565 -0.00565 0.00000 -0.00018 0.01505 42 4ZZ -0.01614 -0.00456 0.00000 -0.00277 -0.01135 43 4XY 0.00000 0.00000 0.00479 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.00298 0.00000 0.00000 45 4YZ -0.00038 0.00114 0.00000 0.01785 -0.00204 46 4 C 1S 0.01741 -0.03453 0.00000 -0.07015 -0.03797 47 2S -0.03339 0.05879 0.00000 0.14196 0.08239 48 2PX 0.00000 0.00000 0.19696 0.00000 0.00000 49 2PY 0.06813 -0.14269 0.00000 -0.23140 -0.14015 50 2PZ 0.03964 -0.07850 0.00000 -0.13790 -0.06371 51 3S -0.01269 0.04815 0.00000 0.14425 0.00914 52 3PX 0.00000 0.00000 0.13755 0.00000 0.00000 53 3PY 0.01276 -0.03400 0.00000 -0.06295 -0.06336 54 3PZ 0.00894 -0.02948 0.00000 -0.02682 0.04056 55 4XX 0.00214 -0.00460 0.00000 -0.00572 -0.00232 56 4YY -0.00446 0.00694 0.00000 -0.00351 0.00793 57 4ZZ 0.00076 -0.00249 0.00000 -0.00325 -0.01344 58 4XY 0.00000 0.00000 -0.01149 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.00471 0.00000 0.00000 60 4YZ -0.00504 0.01006 0.00000 0.01089 -0.00177 61 5 C 1S -0.00383 0.00825 0.00000 0.01458 0.00131 62 2S 0.00825 -0.01812 0.00000 -0.03802 -0.00869 63 2PX 0.00000 0.00000 -0.03800 0.00000 0.00000 64 2PY -0.01458 0.03802 0.00000 0.04619 0.00851 65 2PZ 0.00131 -0.00869 0.00000 -0.00851 0.00642 66 3S 0.01115 -0.02751 0.00000 -0.04527 0.06959 67 3PX 0.00000 0.00000 -0.04969 0.00000 0.00000 68 3PY -0.00617 0.01811 0.00000 0.01371 -0.03670 69 3PZ 0.00381 -0.01031 0.00000 -0.05423 -0.01342 70 4XX -0.00019 0.00041 0.00000 -0.00040 -0.00051 71 4YY -0.00204 0.00434 0.00000 0.01060 0.00446 72 4ZZ 0.00122 -0.00214 0.00000 -0.00411 -0.00169 73 4XY 0.00000 0.00000 -0.00735 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00708 0.00000 0.00000 75 4YZ -0.00097 0.00214 0.00000 0.00343 0.00200 76 6 H 1S -0.00128 0.00224 0.00000 0.00321 -0.00396 77 2S -0.00233 0.00265 0.00000 0.00292 -0.00828 78 3PX 0.00000 0.00000 -0.00350 0.00000 0.00000 79 3PY 0.00004 -0.00012 0.00000 -0.00014 0.00015 80 3PZ 0.00001 0.00011 0.00000 0.00029 -0.00005 81 7 H 1S -0.00636 0.01687 0.00000 -0.00174 -0.02401 82 2S -0.01232 0.03572 0.00000 0.00138 -0.07396 83 3PX 0.00000 0.00000 -0.00011 0.00000 0.00000 84 3PY -0.00009 0.00027 0.00000 0.00024 -0.00016 85 3PZ 0.00004 0.00002 0.00000 -0.00003 0.00028 86 8 H 1S 0.01222 -0.02557 0.00000 0.01973 0.04012 87 2S 0.01687 -0.03117 0.00000 0.05610 0.08986 88 3PX 0.00000 0.00000 0.00545 0.00000 0.00000 89 3PY 0.00036 -0.00069 0.00000 -0.00005 -0.00001 90 3PZ -0.00128 0.00276 0.00000 -0.00156 -0.00652 91 9 H 1S -0.05774 0.10825 0.00000 -0.22000 0.14019 92 2S -0.01467 0.02605 0.00000 -0.25808 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 0.00315 -0.00554 0.00000 0.00665 0.00304 96 10 H 1S 0.01240 -0.02664 0.00000 -0.02865 -0.04017 97 2S 0.01757 -0.03314 0.00000 -0.06698 -0.10629 98 3PX 0.00000 0.00000 0.00507 0.00000 0.00000 99 3PY 0.00098 -0.00206 0.00000 -0.00413 -0.00317 100 3PZ 0.00005 -0.00019 0.00000 -0.00160 -0.00171 101 11 H 1S -0.00811 0.01840 0.00000 0.03039 0.01607 102 2S -0.01368 0.02997 0.00000 0.07798 0.03789 103 3PX 0.00000 0.00000 -0.00153 0.00000 0.00000 104 3PY -0.00032 0.00061 0.00000 0.00110 0.00054 105 3PZ 0.00027 -0.00062 0.00000 -0.00057 -0.00024 106 12 B 1S -0.00430 0.01003 0.00000 0.00254 -0.01520 107 2S 0.00629 -0.01998 0.00000 -0.00894 0.02967 108 2PX 0.00000 0.00000 0.00810 0.00000 0.00000 109 2PY -0.01021 0.02717 0.00000 0.01290 -0.02729 110 2PZ 0.00888 -0.02774 0.00000 -0.00346 0.02726 111 3S 0.01349 -0.03096 0.00000 -0.03262 0.05208 112 3PX 0.00000 0.00000 -0.00211 0.00000 0.00000 113 3PY -0.01080 0.02209 0.00000 0.01115 -0.04565 114 3PZ 0.00423 -0.00567 0.00000 -0.00742 -0.01352 115 4XX -0.00028 0.00037 0.00000 -0.00058 0.00033 116 4YY 0.00126 -0.00280 0.00000 -0.00097 0.00399 117 4ZZ -0.00147 0.00368 0.00000 -0.00008 -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 0.00563 36 37 38 39 40 36 3S 0.23510 37 3PX 0.00000 0.17473 38 3PY 0.00101 0.00000 0.06728 39 3PZ -0.00115 0.00000 0.02597 0.05118 40 4XX -0.01142 0.00000 0.00071 -0.00049 0.00094 41 4YY -0.00341 0.00000 0.00206 0.00288 0.00029 42 4ZZ -0.00363 0.00000 -0.00003 -0.00217 0.00030 43 4XY 0.00000 0.00296 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00255 0.00000 0.00000 0.00000 45 4YZ -0.00177 0.00000 -0.00007 0.00023 0.00004 46 4 C 1S 0.00008 0.00000 -0.00749 -0.00952 0.00205 47 2S 0.02776 0.00000 0.03305 0.01795 -0.00448 48 2PX 0.00000 0.12860 0.00000 0.00000 0.00000 49 2PY -0.09991 0.00000 -0.04927 -0.08739 0.00521 50 2PZ -0.10221 0.00000 -0.04229 0.00302 0.00377 51 3S 0.00053 0.00000 -0.00769 -0.00552 -0.00256 52 3PX 0.00000 0.09007 0.00000 0.00000 0.00000 53 3PY -0.01037 0.00000 -0.00066 -0.02740 0.00113 54 3PZ -0.01989 0.00000 0.01397 0.01635 0.00078 55 4XX -0.00251 0.00000 -0.00100 -0.00052 0.00030 56 4YY 0.00767 0.00000 0.00019 0.00208 -0.00032 57 4ZZ -0.00489 0.00000 -0.00304 -0.00309 0.00017 58 4XY 0.00000 -0.00901 0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.00304 0.00000 0.00000 0.00000 60 4YZ 0.00944 0.00000 0.00196 0.00133 -0.00038 61 5 C 1S 0.01115 0.00000 0.00617 0.00381 -0.00019 62 2S -0.02751 0.00000 -0.01811 -0.01031 0.00041 63 2PX 0.00000 -0.04969 0.00000 0.00000 0.00000 64 2PY 0.04527 0.00000 0.01371 0.05423 0.00040 65 2PZ 0.06959 0.00000 0.03670 -0.01342 -0.00051 66 3S -0.03251 0.00000 -0.00760 0.00929 0.00061 67 3PX 0.00000 -0.05186 0.00000 0.00000 0.00000 68 3PY 0.00760 0.00000 -0.00860 0.00767 0.00019 69 3PZ 0.00929 0.00000 -0.00767 -0.01539 0.00004 70 4XX 0.00061 0.00000 -0.00019 0.00004 0.00002 71 4YY 0.00675 0.00000 0.00428 0.00144 -0.00023 72 4ZZ -0.00429 0.00000 -0.00191 0.00007 0.00010 73 4XY 0.00000 -0.00497 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00535 0.00000 0.00000 0.00000 75 4YZ 0.00381 0.00000 0.00173 0.00207 -0.00003 76 6 H 1S 0.01382 0.00000 0.00803 0.00249 0.00006 77 2S 0.02647 0.00000 0.02043 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 0.01336 0.00000 -0.03394 -0.01180 0.00024 82 2S 0.02045 0.00000 -0.06234 -0.02915 0.00028 83 3PX 0.00000 -0.00009 0.00000 0.00000 0.00000 84 3PY 0.00012 0.00000 -0.00063 -0.00030 0.00000 85 3PZ 0.00031 0.00000 -0.00062 -0.00007 0.00002 86 8 H 1S -0.07151 0.00000 -0.02129 0.01449 0.00063 87 2S -0.07999 0.00000 -0.03057 0.02260 0.00147 88 3PX 0.00000 0.00411 0.00000 0.00000 0.00000 89 3PY -0.00221 0.00000 0.00061 0.00070 -0.00004 90 3PZ 0.00096 0.00000 -0.00302 -0.00233 -0.00010 91 9 H 1S 0.07695 0.00000 -0.04010 0.03212 -0.00616 92 2S 0.02064 0.00000 -0.01783 0.03693 -0.00317 93 3PX 0.00000 0.00632 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 -0.06001 0.00000 -0.01960 0.00027 0.00074 97 2S -0.07064 0.00000 -0.03938 -0.01570 0.00163 98 3PX 0.00000 0.00331 0.00000 0.00000 0.00000 99 3PY -0.00132 0.00000 -0.00112 -0.00185 0.00007 100 3PZ 0.00127 0.00000 -0.00026 -0.00076 0.00007 101 11 H 1S 0.04845 0.00000 0.02106 0.02512 -0.00018 102 2S 0.07013 0.00000 0.04125 0.03566 -0.00071 103 3PX 0.00000 -0.00168 0.00000 0.00000 0.00000 104 3PY -0.00069 0.00000 -0.00021 0.00014 -0.00002 105 3PZ -0.00005 0.00000 0.00022 -0.00095 -0.00001 106 12 B 1S 0.01331 0.00000 -0.00593 -0.01035 -0.00018 107 2S 0.00637 0.00000 0.03271 0.01013 -0.00023 108 2PX 0.00000 0.00423 0.00000 0.00000 0.00000 109 2PY 0.01601 0.00000 -0.05918 -0.03210 -0.00005 110 2PZ -0.00814 0.00000 0.06410 0.01552 -0.00080 111 3S 0.00238 0.00000 0.03784 0.01853 0.00022 112 3PX 0.00000 -0.00222 0.00000 0.00000 0.00000 113 3PY 0.02390 0.00000 -0.02156 -0.02248 -0.00050 114 3PZ -0.00053 0.00000 0.00999 -0.00253 0.00001 115 4XX -0.00034 0.00000 -0.00127 0.00008 0.00004 116 4YY -0.00247 0.00000 0.00317 0.00195 -0.00001 117 4ZZ 0.00233 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 -0.00424 -0.00004 0.00013 41 42 43 44 45 41 4YY 0.00114 42 4ZZ -0.00043 0.00100 43 4XY 0.00000 0.00000 0.00036 44 4XZ 0.00000 0.00000 0.00036 0.00079 45 4YZ -0.00018 -0.00003 0.00000 0.00000 0.00168 46 4 C 1S -0.00412 0.00083 0.00000 0.00000 -0.00539 47 2S 0.00716 -0.00314 0.00000 0.00000 0.01024 48 2PX 0.00000 0.00000 0.01127 0.01072 0.00000 49 2PY 0.00484 0.00308 0.00000 0.00000 -0.01225 50 2PZ -0.00876 0.01172 0.00000 0.00000 -0.00004 51 3S 0.00428 -0.00329 0.00000 0.00000 0.01427 52 3PX 0.00000 0.00000 0.00878 0.00984 0.00000 53 3PY 0.00054 0.00195 0.00000 0.00000 -0.00553 54 3PZ 0.00056 0.00190 0.00000 0.00000 -0.00171 55 4XX -0.00023 0.00010 0.00000 0.00000 -0.00045 56 4YY 0.00036 -0.00052 0.00000 0.00000 -0.00045 57 4ZZ -0.00076 0.00074 0.00000 0.00000 0.00011 58 4XY 0.00000 0.00000 0.00008 0.00031 0.00000 59 4XZ 0.00000 0.00000 -0.00016 0.00003 0.00000 60 4YZ -0.00052 0.00001 0.00000 0.00000 0.00058 61 5 C 1S -0.00204 0.00122 0.00000 0.00000 0.00097 62 2S 0.00434 -0.00214 0.00000 0.00000 -0.00214 63 2PX 0.00000 0.00000 0.00735 0.00708 0.00000 64 2PY -0.01060 0.00411 0.00000 0.00000 0.00343 65 2PZ 0.00446 -0.00169 0.00000 0.00000 -0.00200 66 3S 0.00675 -0.00429 0.00000 0.00000 -0.00381 67 3PX 0.00000 0.00000 0.00497 0.00535 0.00000 68 3PY -0.00428 0.00191 0.00000 0.00000 0.00173 69 3PZ 0.00144 0.00007 0.00000 0.00000 -0.00207 70 4XX -0.00023 0.00010 0.00000 0.00000 0.00003 71 4YY 0.00024 -0.00032 0.00000 0.00000 0.00038 72 4ZZ -0.00032 0.00036 0.00000 0.00000 -0.00001 73 4XY 0.00000 0.00000 -0.00034 -0.00029 0.00000 74 4XZ 0.00000 0.00000 0.00029 0.00052 0.00000 75 4YZ -0.00038 0.00001 0.00000 0.00000 0.00005 76 6 H 1S 0.00084 -0.00011 0.00000 0.00000 -0.00087 77 2S 0.00204 -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 -0.00100 -0.00153 0.00000 0.00000 0.00212 82 2S -0.00302 -0.00220 0.00000 0.00000 0.00428 83 3PX 0.00000 0.00000 -0.00008 -0.00020 0.00000 84 3PY -0.00001 -0.00005 0.00000 0.00000 0.00010 85 3PZ 0.00001 -0.00004 0.00000 0.00000 0.00003 86 8 H 1S 0.00167 0.00183 0.00000 0.00000 0.00977 87 2S 0.00384 -0.00203 0.00000 0.00000 0.01392 88 3PX 0.00000 0.00000 -0.00011 -0.00040 0.00000 89 3PY -0.00001 0.00029 0.00000 0.00000 0.00013 90 3PZ -0.00025 0.00013 0.00000 0.00000 0.00029 91 9 H 1S 0.00460 -0.00404 0.00000 0.00000 -0.01277 92 2S 0.00792 -0.00333 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 -0.00418 0.00736 0.00000 0.00000 0.00460 97 2S -0.00831 0.00991 0.00000 0.00000 0.00292 98 3PX 0.00000 0.00000 0.00031 0.00033 0.00000 99 3PY 0.00006 0.00006 0.00000 0.00000 -0.00019 100 3PZ -0.00006 -0.00014 0.00000 0.00000 -0.00032 101 11 H 1S -0.00240 0.00017 0.00000 0.00000 0.00112 102 2S -0.00333 0.00003 0.00000 0.00000 0.00304 103 3PX 0.00000 0.00000 0.00019 0.00022 0.00000 104 3PY -0.00008 0.00002 0.00000 0.00000 0.00008 105 3PZ 0.00012 -0.00003 0.00000 0.00000 -0.00005 106 12 B 1S -0.00022 -0.00092 0.00000 0.00000 0.00269 107 2S 0.00072 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 0.00068 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 0.00364 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 46 47 48 49 50 46 4 C 1S 2.05225 47 2S -0.06129 0.32125 48 2PX 0.00000 0.00000 0.36684 49 2PY 0.00000 0.00000 0.00000 0.41079 50 2PZ 0.00581 -0.01651 0.00000 0.00000 0.38707 51 3S -0.16582 0.25472 0.00000 0.00000 -0.03937 52 3PX 0.00000 0.00000 0.28623 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.13178 0.00000 54 3PZ 0.00133 0.01600 0.00000 0.00000 0.07722 55 4XX -0.01115 -0.01586 0.00000 0.00000 -0.00030 56 4YY -0.01643 -0.00407 0.00000 0.00000 -0.01231 57 4ZZ -0.01621 -0.00475 0.00000 0.00000 0.01582 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.00512 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.01620 0.00000 61 5 C 1S 0.01741 -0.03339 0.00000 -0.06813 0.03964 62 2S -0.03453 0.05879 0.00000 0.14269 -0.07850 63 2PX 0.00000 0.00000 0.19696 0.00000 0.00000 64 2PY 0.07015 -0.14196 0.00000 -0.23140 0.13790 65 2PZ -0.03797 0.08239 0.00000 0.14015 -0.06371 66 3S 0.00008 0.02776 0.00000 0.09991 -0.10221 67 3PX 0.00000 0.00000 0.12860 0.00000 0.00000 68 3PY 0.00749 -0.03305 0.00000 -0.04927 0.04229 69 3PZ -0.00952 0.01795 0.00000 0.08739 0.00302 70 4XX 0.00205 -0.00448 0.00000 -0.00521 0.00377 71 4YY -0.00412 0.00716 0.00000 -0.00484 -0.00876 72 4ZZ 0.00083 -0.00314 0.00000 -0.00308 0.01172 73 4XY 0.00000 0.00000 -0.01127 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.01072 0.00000 0.00000 75 4YZ 0.00539 -0.01024 0.00000 -0.01225 0.00004 76 6 H 1S -0.00906 0.02010 0.00000 0.03052 -0.01848 77 2S -0.01734 0.03692 0.00000 0.06940 -0.05037 78 3PX 0.00000 0.00000 -0.00245 0.00000 0.00000 79 3PY 0.00007 -0.00015 0.00000 0.00007 0.00003 80 3PZ 0.00038 -0.00077 0.00000 -0.00138 0.00066 81 7 H 1S -0.00149 0.00121 0.00000 0.00000 -0.00301 82 2S 0.00280 -0.00549 0.00000 0.00000 -0.00420 83 3PX 0.00000 0.00000 -0.00266 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 -0.00057 0.00000 85 3PZ -0.00004 0.00008 0.00000 0.00000 -0.00024 86 8 H 1S -0.00906 0.02010 0.00000 -0.03052 -0.01848 87 2S -0.01734 0.03692 0.00000 -0.06940 -0.05037 88 3PX 0.00000 0.00000 -0.00245 0.00000 0.00000 89 3PY -0.00007 0.00015 0.00000 0.00007 -0.00003 90 3PZ 0.00038 -0.00077 0.00000 0.00138 0.00066 91 9 H 1S 0.01332 -0.02807 0.00000 0.04851 0.00518 92 2S 0.02197 -0.03992 0.00000 0.12245 0.00718 93 3PX 0.00000 0.00000 0.00518 0.00000 0.00000 94 3PY -0.00065 0.00142 0.00000 -0.00459 -0.00150 95 3PZ -0.00076 0.00159 0.00000 -0.00267 -0.00113 96 10 H 1S -0.05982 0.11133 0.00000 0.00000 0.25765 97 2S -0.02088 0.03784 0.00000 0.00000 0.30299 98 3PX 0.00000 0.00000 0.01010 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00733 0.00000 100 3PZ 0.00576 -0.01000 0.00000 0.00000 -0.00778 101 11 H 1S 0.01332 -0.02807 0.00000 -0.04851 0.00518 102 2S 0.02197 -0.03992 0.00000 -0.12245 0.00718 103 3PX 0.00000 0.00000 0.00518 0.00000 0.00000 104 3PY 0.00065 -0.00142 0.00000 -0.00459 0.00150 105 3PZ -0.00076 0.00159 0.00000 0.00267 -0.00113 106 12 B 1S -0.00394 0.00833 0.00000 0.00000 -0.00839 107 2S 0.00737 -0.01227 0.00000 0.00000 0.01839 108 2PX 0.00000 0.00000 -0.10503 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 -0.03663 0.00000 110 2PZ 0.00950 -0.01624 0.00000 0.00000 0.02250 111 3S 0.02049 -0.02892 0.00000 0.00000 0.04104 112 3PX 0.00000 0.00000 -0.09974 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 -0.00515 0.00000 114 3PZ 0.01565 -0.02143 0.00000 0.00000 0.01335 115 4XX -0.00019 0.00025 0.00000 0.00000 0.00014 116 4YY 0.00063 -0.00052 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 51 52 53 54 55 51 3S 0.29335 52 3PX 0.00000 0.22978 53 3PY 0.00000 0.00000 0.05967 54 3PZ -0.02829 0.00000 0.00000 0.03714 55 4XX -0.01157 0.00000 0.00000 -0.00066 0.00092 56 4YY -0.00452 0.00000 0.00000 -0.00134 0.00032 57 4ZZ -0.00118 0.00000 0.00000 0.00052 0.00024 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.00321 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 -0.00412 0.00000 0.00000 61 5 C 1S -0.01269 0.00000 -0.01276 0.00894 0.00214 62 2S 0.04815 0.00000 0.03400 -0.02948 -0.00460 63 2PX 0.00000 0.13755 0.00000 0.00000 0.00000 64 2PY -0.14425 0.00000 -0.06295 0.02682 0.00572 65 2PZ 0.00914 0.00000 0.06336 0.04056 -0.00232 66 3S 0.00053 0.00000 0.01037 -0.01989 -0.00251 67 3PX 0.00000 0.09007 0.00000 0.00000 0.00000 68 3PY 0.00769 0.00000 -0.00066 -0.01397 0.00100 69 3PZ -0.00552 0.00000 0.02740 0.01635 -0.00052 70 4XX -0.00256 0.00000 -0.00113 0.00078 0.00030 71 4YY 0.00428 0.00000 -0.00054 0.00056 -0.00023 72 4ZZ -0.00329 0.00000 -0.00195 0.00190 0.00010 73 4XY 0.00000 -0.00878 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00984 0.00000 0.00000 0.00000 75 4YZ -0.01427 0.00000 -0.00553 0.00171 0.00045 76 6 H 1S 0.05769 0.00000 0.04027 -0.00703 -0.00018 77 2S 0.08314 0.00000 0.07025 -0.01385 -0.00062 78 3PX 0.00000 -0.00283 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 0.04748 0.00000 0.00000 -0.02221 -0.00014 82 2S 0.08462 0.00000 0.00000 -0.04758 -0.00023 83 3PX 0.00000 -0.00260 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 -0.00079 0.00000 0.00000 85 3PZ 0.00088 0.00000 0.00000 -0.00025 0.00001 86 8 H 1S 0.05769 0.00000 -0.04027 -0.00703 -0.00018 87 2S 0.08314 0.00000 -0.07025 -0.01385 -0.00062 88 3PX 0.00000 -0.00283 0.00000 0.00000 0.00000 89 3PY 0.00078 0.00000 0.00006 0.00012 0.00001 90 3PZ 0.00165 0.00000 -0.00044 -0.00118 0.00001 91 9 H 1S -0.07092 0.00000 0.01250 0.01944 0.00069 92 2S -0.10656 0.00000 0.04038 0.03565 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 0.00131 0.00000 -0.00093 0.00037 -0.00002 96 10 H 1S 0.08125 0.00000 0.00000 0.05145 -0.00618 97 2S 0.02989 0.00000 0.00000 0.04500 -0.00329 98 3PX 0.00000 0.00802 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00224 0.00000 0.00000 100 3PZ -0.00736 0.00000 0.00000 -0.00229 0.00049 101 11 H 1S -0.07092 0.00000 -0.01250 0.01944 0.00069 102 2S -0.10656 0.00000 -0.04038 0.03565 0.00174 103 3PX 0.00000 0.00372 0.00000 0.00000 0.00000 104 3PY 0.00020 0.00000 -0.00161 -0.00024 0.00010 105 3PZ 0.00131 0.00000 0.00093 0.00037 -0.00002 106 12 B 1S 0.02304 0.00000 0.00000 -0.00722 -0.00004 107 2S -0.07842 0.00000 0.00000 0.03494 0.00074 108 2PX 0.00000 -0.10772 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 -0.06408 0.00000 0.00000 110 2PZ -0.12237 0.00000 0.00000 0.04959 0.00064 111 3S -0.11325 0.00000 0.00000 0.04789 0.00148 112 3PX 0.00000 -0.09838 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 -0.01672 0.00000 0.00000 114 3PZ -0.04173 0.00000 0.00000 0.00785 0.00073 115 4XX 0.00229 0.00000 0.00000 -0.00089 -0.00002 116 4YY -0.00484 0.00000 0.00000 0.00311 0.00007 117 4ZZ 0.00099 0.00000 0.00000 -0.00251 -0.00003 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 -0.00611 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00122 57 4ZZ -0.00073 0.00141 58 4XY 0.00000 0.00000 0.00072 59 4XZ 0.00000 0.00000 0.00000 0.00017 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00102 61 5 C 1S -0.00446 0.00076 0.00000 0.00000 0.00504 62 2S 0.00694 -0.00249 0.00000 0.00000 -0.01006 63 2PX 0.00000 0.00000 0.01149 -0.00471 0.00000 64 2PY 0.00351 0.00325 0.00000 0.00000 0.01089 65 2PZ 0.00793 -0.01344 0.00000 0.00000 0.00177 66 3S 0.00767 -0.00489 0.00000 0.00000 -0.00944 67 3PX 0.00000 0.00000 0.00901 -0.00304 0.00000 68 3PY -0.00019 0.00304 0.00000 0.00000 0.00196 69 3PZ 0.00208 -0.00309 0.00000 0.00000 -0.00133 70 4XX -0.00032 0.00017 0.00000 0.00000 0.00038 71 4YY 0.00036 -0.00076 0.00000 0.00000 0.00052 72 4ZZ -0.00052 0.00074 0.00000 0.00000 -0.00001 73 4XY 0.00000 0.00000 0.00008 0.00016 0.00000 74 4XZ 0.00000 0.00000 -0.00031 0.00003 0.00000 75 4YZ 0.00045 -0.00011 0.00000 0.00000 0.00058 76 6 H 1S 0.00022 -0.00249 0.00000 0.00000 0.00065 77 2S 0.00108 -0.00472 0.00000 0.00000 -0.00010 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 -0.00023 0.00081 0.00000 0.00000 0.00000 82 2S -0.00143 0.00320 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 -0.00003 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00004 85 3PZ 0.00002 -0.00003 0.00000 0.00000 0.00000 86 8 H 1S 0.00022 -0.00249 0.00000 0.00000 -0.00065 87 2S 0.00108 -0.00472 0.00000 0.00000 0.00010 88 3PX 0.00000 0.00000 -0.00028 -0.00008 0.00000 89 3PY -0.00001 -0.00003 0.00000 0.00000 -0.00006 90 3PZ -0.00006 0.00016 0.00000 0.00000 0.00007 91 9 H 1S 0.00818 -0.00479 0.00000 0.00000 -0.00385 92 2S 0.00789 -0.00585 0.00000 0.00000 -0.00839 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 -0.01081 0.01094 0.00000 0.00000 0.00000 97 2S -0.01263 0.01574 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 -0.00012 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 -0.00025 100 3PZ 0.00035 -0.00020 0.00000 0.00000 0.00000 101 11 H 1S 0.00818 -0.00479 0.00000 0.00000 0.00385 102 2S 0.00789 -0.00585 0.00000 0.00000 0.00839 103 3PX 0.00000 0.00000 0.00032 -0.00011 0.00000 104 3PY -0.00035 0.00025 0.00000 0.00000 0.00015 105 3PZ -0.00014 -0.00008 0.00000 0.00000 -0.00001 106 12 B 1S -0.00024 0.00013 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 -0.00013 0.00031 0.00000 0.00000 0.00000 111 3S 0.00102 -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 -0.00002 61 62 63 64 65 61 5 C 1S 2.05303 62 2S -0.06532 0.33179 63 2PX 0.00000 0.00000 0.33025 64 2PY 0.00449 -0.01266 0.00000 0.39628 65 2PZ 0.00627 -0.01574 0.00000 -0.01207 0.42006 66 3S -0.15881 0.25364 0.00000 -0.03028 -0.02438 67 3PX 0.00000 0.00000 0.23917 0.00000 0.00000 68 3PY -0.00850 0.02875 0.00000 0.10298 -0.05001 69 3PZ -0.00004 0.00493 0.00000 -0.02677 0.12956 70 4XX -0.01110 -0.01613 0.00000 -0.00012 -0.00044 71 4YY -0.01565 -0.00565 0.00000 0.00018 0.01505 72 4ZZ -0.01614 -0.00456 0.00000 0.00277 -0.01135 73 4XY 0.00000 0.00000 -0.00479 0.00000 0.00000 74 4XZ 0.00000 0.00000 -0.00298 0.00000 0.00000 75 4YZ 0.00038 -0.00114 0.00000 0.01785 0.00204 76 6 H 1S 0.01222 -0.02557 0.00000 -0.01973 0.04012 77 2S 0.01687 -0.03117 0.00000 -0.05610 0.08986 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 0.00276 0.00000 0.00156 -0.00652 81 7 H 1S -0.00636 0.01687 0.00000 0.00174 -0.02401 82 2S -0.01232 0.03572 0.00000 -0.00138 -0.07396 83 3PX 0.00000 0.00000 -0.00011 0.00000 0.00000 84 3PY 0.00009 -0.00027 0.00000 0.00024 0.00016 85 3PZ 0.00004 0.00002 0.00000 0.00003 0.00028 86 8 H 1S -0.00128 0.00224 0.00000 -0.00321 -0.00396 87 2S -0.00233 0.00265 0.00000 -0.00292 -0.00828 88 3PX 0.00000 0.00000 -0.00350 0.00000 0.00000 89 3PY -0.00004 0.00012 0.00000 -0.00014 -0.00015 90 3PZ 0.00001 0.00011 0.00000 -0.00029 -0.00005 91 9 H 1S -0.00811 0.01840 0.00000 -0.03039 0.01607 92 2S -0.01368 0.02997 0.00000 -0.07798 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 0.01240 -0.02664 0.00000 0.02865 -0.04017 97 2S 0.01757 -0.03314 0.00000 0.06698 -0.10629 98 3PX 0.00000 0.00000 0.00507 0.00000 0.00000 99 3PY -0.00098 0.00206 0.00000 -0.00413 0.00317 100 3PZ 0.00005 -0.00019 0.00000 0.00160 -0.00171 101 11 H 1S -0.05774 0.10825 0.00000 0.22000 0.14019 102 2S -0.01467 0.02605 0.00000 0.25808 0.17297 103 3PX 0.00000 0.00000 0.00867 0.00000 0.00000 104 3PY 0.00497 -0.00866 0.00000 -0.00343 -0.00691 105 3PZ 0.00315 -0.00554 0.00000 -0.00665 0.00304 106 12 B 1S -0.00430 0.01003 0.00000 -0.00254 -0.01520 107 2S 0.00629 -0.01998 0.00000 0.00894 0.02967 108 2PX 0.00000 0.00000 0.00810 0.00000 0.00000 109 2PY 0.01021 -0.02717 0.00000 0.01290 0.02729 110 2PZ 0.00888 -0.02774 0.00000 0.00346 0.02726 111 3S 0.01349 -0.03096 0.00000 0.03262 0.05208 112 3PX 0.00000 0.00000 -0.00211 0.00000 0.00000 113 3PY 0.01080 -0.02209 0.00000 0.01115 0.04565 114 3PZ 0.00423 -0.00567 0.00000 0.00742 -0.01352 115 4XX -0.00028 0.00037 0.00000 0.00058 0.00033 116 4YY 0.00126 -0.00280 0.00000 0.00097 0.00399 117 4ZZ -0.00147 0.00368 0.00000 0.00008 -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 -0.00563 66 67 68 69 70 66 3S 0.23510 67 3PX 0.00000 0.17473 68 3PY -0.00101 0.00000 0.06728 69 3PZ -0.00115 0.00000 -0.02597 0.05118 70 4XX -0.01142 0.00000 -0.00071 -0.00049 0.00094 71 4YY -0.00341 0.00000 -0.00206 0.00288 0.00029 72 4ZZ -0.00363 0.00000 0.00003 -0.00217 0.00030 73 4XY 0.00000 -0.00296 0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.00255 0.00000 0.00000 0.00000 75 4YZ 0.00177 0.00000 -0.00007 -0.00023 -0.00004 76 6 H 1S -0.07151 0.00000 0.02129 0.01449 0.00063 77 2S -0.07999 0.00000 0.03057 0.02260 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 0.00096 0.00000 0.00302 -0.00233 -0.00010 81 7 H 1S 0.01336 0.00000 0.03394 -0.01180 0.00024 82 2S 0.02045 0.00000 0.06234 -0.02915 0.00028 83 3PX 0.00000 -0.00009 0.00000 0.00000 0.00000 84 3PY -0.00012 0.00000 -0.00063 0.00030 0.00000 85 3PZ 0.00031 0.00000 0.00062 -0.00007 0.00002 86 8 H 1S 0.01382 0.00000 -0.00803 0.00249 0.00006 87 2S 0.02647 0.00000 -0.02043 0.00038 -0.00013 88 3PX 0.00000 -0.00291 0.00000 0.00000 0.00000 89 3PY 0.00023 0.00000 0.00051 -0.00022 0.00001 90 3PZ -0.00099 0.00000 0.00014 0.00075 0.00002 91 9 H 1S 0.04845 0.00000 -0.02106 0.02512 -0.00018 92 2S 0.07013 0.00000 -0.04125 0.03566 -0.00071 93 3PX 0.00000 -0.00168 0.00000 0.00000 0.00000 94 3PY 0.00069 0.00000 -0.00021 -0.00014 0.00002 95 3PZ -0.00005 0.00000 -0.00022 -0.00095 -0.00001 96 10 H 1S -0.06001 0.00000 0.01960 0.00027 0.00074 97 2S -0.07064 0.00000 0.03938 -0.01570 0.00163 98 3PX 0.00000 0.00331 0.00000 0.00000 0.00000 99 3PY 0.00132 0.00000 -0.00112 0.00185 -0.00007 100 3PZ 0.00127 0.00000 0.00026 -0.00076 0.00007 101 11 H 1S 0.07695 0.00000 0.04010 0.03212 -0.00616 102 2S 0.02064 0.00000 0.01783 0.03693 -0.00317 103 3PX 0.00000 0.00632 0.00000 0.00000 0.00000 104 3PY -0.00627 0.00000 -0.00097 -0.00224 0.00042 105 3PZ -0.00404 0.00000 -0.00267 0.00125 0.00026 106 12 B 1S 0.01331 0.00000 0.00593 -0.01035 -0.00018 107 2S 0.00637 0.00000 -0.03271 0.01013 -0.00023 108 2PX 0.00000 0.00423 0.00000 0.00000 0.00000 109 2PY -0.01601 0.00000 -0.05918 0.03210 0.00005 110 2PZ -0.00814 0.00000 -0.06410 0.01552 -0.00080 111 3S 0.00238 0.00000 -0.03784 0.01853 0.00022 112 3PX 0.00000 -0.00222 0.00000 0.00000 0.00000 113 3PY -0.02390 0.00000 -0.02156 0.02248 0.00050 114 3PZ -0.00053 0.00000 -0.00999 -0.00253 0.00001 115 4XX -0.00034 0.00000 0.00127 0.00008 0.00004 116 4YY -0.00247 0.00000 -0.00317 0.00195 -0.00001 117 4ZZ 0.00233 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 -0.00424 0.00004 -0.00013 71 72 73 74 75 71 4YY 0.00114 72 4ZZ -0.00043 0.00100 73 4XY 0.00000 0.00000 0.00036 74 4XZ 0.00000 0.00000 -0.00036 0.00079 75 4YZ 0.00018 0.00003 0.00000 0.00000 0.00168 76 6 H 1S 0.00167 0.00183 0.00000 0.00000 -0.00977 77 2S 0.00384 -0.00203 0.00000 0.00000 -0.01392 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 -0.00100 -0.00153 0.00000 0.00000 -0.00212 82 2S -0.00302 -0.00220 0.00000 0.00000 -0.00428 83 3PX 0.00000 0.00000 0.00008 -0.00020 0.00000 84 3PY 0.00001 0.00005 0.00000 0.00000 0.00010 85 3PZ 0.00001 -0.00004 0.00000 0.00000 -0.00003 86 8 H 1S 0.00084 -0.00011 0.00000 0.00000 0.00087 87 2S 0.00204 -0.00045 0.00000 0.00000 0.00277 88 3PX 0.00000 0.00000 0.00004 -0.00016 0.00000 89 3PY 0.00001 -0.00003 0.00000 0.00000 -0.00007 90 3PZ -0.00006 0.00005 0.00000 0.00000 0.00002 91 9 H 1S -0.00240 0.00017 0.00000 0.00000 -0.00112 92 2S -0.00333 0.00003 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 -0.00418 0.00736 0.00000 0.00000 -0.00460 97 2S -0.00831 0.00991 0.00000 0.00000 -0.00292 98 3PX 0.00000 0.00000 -0.00031 0.00033 0.00000 99 3PY -0.00006 -0.00006 0.00000 0.00000 -0.00019 100 3PZ -0.00006 -0.00014 0.00000 0.00000 0.00032 101 11 H 1S 0.00460 -0.00404 0.00000 0.00000 0.01277 102 2S 0.00792 -0.00333 0.00000 0.00000 0.01804 103 3PX 0.00000 0.00000 -0.00012 -0.00006 0.00000 104 3PY -0.00012 0.00026 0.00000 0.00000 -0.00018 105 3PZ 0.00015 -0.00004 0.00000 0.00000 -0.00026 106 12 B 1S -0.00022 -0.00092 0.00000 0.00000 -0.00269 107 2S 0.00072 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 0.00068 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 0.00364 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 76 77 78 79 80 76 6 H 1S 0.22337 77 2S 0.24207 0.29777 78 3PX 0.00000 0.00000 0.00026 79 3PY -0.00791 -0.00621 0.00000 0.00046 80 3PZ 0.00415 0.00455 0.00000 -0.00009 0.00029 81 7 H 1S -0.01492 -0.00662 0.00000 0.00030 0.00042 82 2S -0.03015 -0.01581 0.00000 0.00134 0.00145 83 3PX 0.00000 0.00000 0.00009 0.00000 0.00000 84 3PY -0.00053 -0.00142 0.00000 -0.00005 -0.00005 85 3PZ -0.00019 -0.00005 0.00000 -0.00003 -0.00002 86 8 H 1S -0.00979 -0.02750 0.00000 -0.00047 -0.00059 87 2S -0.02750 -0.06154 0.00000 -0.00104 -0.00150 88 3PX 0.00000 0.00000 0.00004 0.00000 0.00000 89 3PY 0.00047 0.00104 0.00000 0.00004 0.00004 90 3PZ -0.00059 -0.00150 0.00000 -0.00004 -0.00005 91 9 H 1S 0.00285 0.00926 0.00000 0.00025 -0.00014 92 2S 0.01000 0.02795 0.00000 0.00061 -0.00021 93 3PX 0.00000 0.00000 -0.00011 0.00000 0.00000 94 3PY -0.00021 -0.00039 0.00000 0.00000 0.00000 95 3PZ -0.00005 -0.00013 0.00000 0.00000 0.00001 96 10 H 1S -0.00982 -0.02684 0.00000 0.00009 0.00052 97 2S -0.02791 -0.05469 0.00000 0.00052 0.00134 98 3PX 0.00000 0.00000 -0.00009 0.00000 0.00000 99 3PY 0.00038 0.00092 0.00000 -0.00001 -0.00005 100 3PZ -0.00013 -0.00002 0.00000 0.00000 0.00002 101 11 H 1S -0.02544 -0.03862 0.00000 0.00032 -0.00120 102 2S -0.04166 -0.06942 0.00000 -0.00019 -0.00334 103 3PX 0.00000 0.00000 0.00013 0.00000 0.00000 104 3PY 0.00010 -0.00025 0.00000 -0.00002 0.00002 105 3PZ 0.00087 0.00179 0.00000 -0.00001 -0.00012 106 12 B 1S 0.01244 0.02102 0.00000 0.00056 0.00097 107 2S -0.02333 -0.04134 0.00000 -0.00139 -0.00213 108 2PX 0.00000 0.00000 0.00437 0.00000 0.00000 109 2PY -0.04227 -0.11906 0.00000 -0.00456 -0.00478 110 2PZ -0.01242 -0.03912 0.00000 -0.00093 -0.00191 111 3S -0.03979 -0.05745 0.00000 -0.00037 -0.00277 112 3PX 0.00000 0.00000 0.00359 0.00000 0.00000 113 3PY -0.01134 -0.03533 0.00000 -0.00171 -0.00238 114 3PZ -0.02187 -0.02834 0.00000 0.00068 -0.00039 115 4XX 0.00003 0.00092 0.00000 0.00010 0.00005 116 4YY 0.00604 0.00429 0.00000 -0.00036 -0.00003 117 4ZZ -0.00547 -0.00595 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 -0.00367 -0.01028 0.00000 -0.00034 -0.00020 81 82 83 84 85 81 7 H 1S 0.20565 82 2S 0.27525 0.38914 83 3PX 0.00000 0.00000 0.00006 84 3PY 0.00000 0.00000 0.00000 0.00004 85 3PZ 0.00790 0.00981 0.00000 0.00000 0.00033 86 8 H 1S -0.01492 -0.03015 0.00000 0.00053 -0.00019 87 2S -0.00662 -0.01581 0.00000 0.00142 -0.00005 88 3PX 0.00000 0.00000 0.00009 0.00000 0.00000 89 3PY -0.00030 -0.00134 0.00000 -0.00005 0.00003 90 3PZ 0.00042 0.00145 0.00000 0.00005 -0.00002 91 9 H 1S -0.00826 -0.02685 0.00000 -0.00037 0.00002 92 2S -0.03346 -0.07362 0.00000 -0.00096 -0.00043 93 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 94 3PY 0.00000 -0.00039 0.00000 0.00000 0.00000 95 3PZ -0.00050 -0.00113 0.00000 0.00000 0.00000 96 10 H 1S 0.00258 0.00701 0.00000 0.00000 -0.00016 97 2S 0.01024 0.02951 0.00000 0.00000 -0.00023 98 3PX 0.00000 0.00000 -0.00008 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00012 0.00048 0.00000 0.00000 0.00000 101 11 H 1S -0.00826 -0.02685 0.00000 0.00037 0.00002 102 2S -0.03346 -0.07362 0.00000 0.00096 -0.00043 103 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 104 3PY 0.00000 0.00039 0.00000 0.00000 0.00000 105 3PZ -0.00050 -0.00113 0.00000 0.00000 0.00000 106 12 B 1S -0.06208 -0.04195 0.00000 0.00000 -0.00361 107 2S 0.08276 0.06539 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 -0.30145 0.00000 0.00000 -0.00668 111 3S 0.03049 -0.00453 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 -0.05123 -0.06651 0.00000 0.00000 -0.00199 115 4XX -0.00330 -0.00290 0.00000 0.00000 -0.00020 116 4YY -0.00917 -0.01573 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 86 87 88 89 90 86 8 H 1S 0.22337 87 2S 0.24207 0.29777 88 3PX 0.00000 0.00000 0.00026 89 3PY 0.00791 0.00621 0.00000 0.00046 90 3PZ 0.00415 0.00455 0.00000 0.00009 0.00029 91 9 H 1S -0.02544 -0.03862 0.00000 -0.00032 -0.00120 92 2S -0.04166 -0.06942 0.00000 0.00019 -0.00334 93 3PX 0.00000 0.00000 0.00013 0.00000 0.00000 94 3PY -0.00010 0.00025 0.00000 -0.00002 -0.00002 95 3PZ 0.00087 0.00179 0.00000 0.00001 -0.00012 96 10 H 1S -0.00982 -0.02684 0.00000 -0.00009 0.00052 97 2S -0.02791 -0.05469 0.00000 -0.00052 0.00134 98 3PX 0.00000 0.00000 -0.00009 0.00000 0.00000 99 3PY -0.00038 -0.00092 0.00000 -0.00001 0.00005 100 3PZ -0.00013 -0.00002 0.00000 0.00000 0.00002 101 11 H 1S 0.00285 0.00926 0.00000 -0.00025 -0.00014 102 2S 0.01000 0.02795 0.00000 -0.00061 -0.00021 103 3PX 0.00000 0.00000 -0.00011 0.00000 0.00000 104 3PY 0.00021 0.00039 0.00000 0.00000 0.00000 105 3PZ -0.00005 -0.00013 0.00000 0.00000 0.00001 106 12 B 1S 0.01244 0.02102 0.00000 -0.00056 0.00097 107 2S -0.02333 -0.04134 0.00000 0.00139 -0.00213 108 2PX 0.00000 0.00000 0.00437 0.00000 0.00000 109 2PY 0.04227 0.11906 0.00000 -0.00456 0.00478 110 2PZ -0.01242 -0.03912 0.00000 0.00093 -0.00191 111 3S -0.03979 -0.05745 0.00000 0.00037 -0.00277 112 3PX 0.00000 0.00000 0.00359 0.00000 0.00000 113 3PY 0.01134 0.03533 0.00000 -0.00171 0.00238 114 3PZ -0.02187 -0.02834 0.00000 -0.00068 -0.00039 115 4XX 0.00003 0.00092 0.00000 -0.00010 0.00005 116 4YY 0.00604 0.00429 0.00000 0.00036 -0.00003 117 4ZZ -0.00547 -0.00595 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 0.00367 0.01028 0.00000 -0.00034 0.00020 91 92 93 94 95 91 9 H 1S 0.22498 92 2S 0.23868 0.29613 93 3PX 0.00000 0.00000 0.00023 94 3PY 0.00768 0.00629 0.00000 0.00040 95 3PZ -0.00479 -0.00378 0.00000 -0.00017 0.00023 96 10 H 1S -0.02229 -0.02961 0.00000 -0.00096 -0.00021 97 2S -0.02970 -0.04227 0.00000 -0.00180 -0.00105 98 3PX 0.00000 0.00000 0.00014 0.00000 0.00000 99 3PY 0.00074 0.00178 0.00000 -0.00008 -0.00006 100 3PZ 0.00062 0.00088 0.00000 -0.00002 -0.00003 101 11 H 1S -0.00986 -0.02725 0.00000 0.00040 0.00034 102 2S -0.02725 -0.05195 0.00000 0.00072 0.00116 103 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 104 3PY -0.00040 -0.00072 0.00000 0.00003 0.00002 105 3PZ 0.00034 0.00116 0.00000 -0.00002 0.00000 106 12 B 1S -0.00867 -0.01936 0.00000 -0.00014 -0.00049 107 2S 0.01893 0.04357 0.00000 0.00009 0.00058 108 2PX 0.00000 0.00000 -0.00022 0.00000 0.00000 109 2PY -0.03069 -0.08260 0.00000 0.00019 -0.00062 110 2PZ 0.01862 0.06596 0.00000 -0.00014 0.00081 111 3S 0.03740 0.07082 0.00000 0.00045 0.00054 112 3PX 0.00000 0.00000 -0.00040 0.00000 0.00000 113 3PY -0.02295 -0.04725 0.00000 -0.00032 -0.00056 114 3PZ 0.00097 0.00992 0.00000 -0.00027 -0.00004 115 4XX 0.00018 -0.00056 0.00000 0.00002 -0.00002 116 4YY 0.00149 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 0.22363 97 2S 0.23256 0.27324 98 3PX 0.00000 0.00000 0.00028 99 3PY 0.00000 0.00000 0.00000 0.00014 100 3PZ -0.00915 -0.00763 0.00000 0.00000 0.00050 101 11 H 1S -0.02229 -0.02970 0.00000 -0.00074 0.00062 102 2S -0.02961 -0.04227 0.00000 -0.00178 0.00088 103 3PX 0.00000 0.00000 0.00014 0.00000 0.00000 104 3PY 0.00096 0.00180 0.00000 -0.00008 0.00002 105 3PZ -0.00021 -0.00105 0.00000 0.00006 -0.00003 106 12 B 1S -0.00085 -0.00134 0.00000 0.00000 -0.00002 107 2S 0.00297 -0.00133 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 0.00417 -0.00052 0.00000 0.00000 -0.00014 111 3S 0.00773 0.00468 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 0.01103 0.00000 0.00000 0.00039 115 4XX 0.00015 0.00020 0.00000 0.00000 -0.00001 116 4YY -0.00004 -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 101 102 103 104 105 101 11 H 1S 0.22498 102 2S 0.23868 0.29613 103 3PX 0.00000 0.00000 0.00023 104 3PY -0.00768 -0.00629 0.00000 0.00040 105 3PZ -0.00479 -0.00378 0.00000 0.00017 0.00023 106 12 B 1S -0.00867 -0.01936 0.00000 0.00014 -0.00049 107 2S 0.01893 0.04357 0.00000 -0.00009 0.00058 108 2PX 0.00000 0.00000 -0.00022 0.00000 0.00000 109 2PY 0.03069 0.08260 0.00000 0.00019 0.00062 110 2PZ 0.01862 0.06596 0.00000 0.00014 0.00081 111 3S 0.03740 0.07082 0.00000 -0.00045 0.00054 112 3PX 0.00000 0.00000 -0.00040 0.00000 0.00000 113 3PY 0.02295 0.04725 0.00000 -0.00032 0.00056 114 3PZ 0.00097 0.00992 0.00000 0.00027 -0.00004 115 4XX 0.00018 -0.00056 0.00000 -0.00002 -0.00002 116 4YY 0.00149 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 106 107 108 109 110 106 12 B 1S 2.04676 107 2S -0.00488 0.18417 108 2PX 0.00000 0.00000 0.13309 109 2PY 0.00000 0.00000 0.00000 0.30307 110 2PZ -0.00468 0.02141 0.00000 0.00000 0.28269 111 3S -0.11233 0.15263 0.00000 0.00000 0.07078 112 3PX 0.00000 0.00000 0.11074 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.11847 0.00000 114 3PZ 0.01963 -0.00729 0.00000 0.00000 0.06528 115 4XX -0.01570 -0.00795 0.00000 0.00000 -0.00074 116 4YY -0.02018 0.00291 0.00000 0.00000 0.01373 117 4ZZ -0.02108 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 0.00590 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.02079 0.00000 111 112 113 114 115 111 3S 0.15320 112 3PX 0.00000 0.09268 113 3PY 0.00000 0.00000 0.05327 114 3PZ 0.00849 0.00000 0.00000 0.02163 115 4XX -0.00518 0.00000 0.00000 0.00030 0.00050 116 4YY 0.00507 0.00000 0.00000 0.00145 -0.00001 117 4ZZ 0.00174 0.00000 0.00000 -0.00146 -0.00003 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00476 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 2.05494 2 2S -0.01371 0.32009 3 2PX 0.00000 0.00000 0.32515 4 2PY 0.00000 0.00000 0.00000 0.41492 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.40573 6 3S -0.03357 0.22328 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.13972 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.04303 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06335 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 -0.00343 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 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00004 0.00000 -0.00016 0.00000 18 2PX 0.00000 0.00000 0.00005 0.00000 0.00000 19 2PY 0.00000 -0.00016 0.00000 -0.00038 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00002 -0.00069 0.00000 -0.00390 0.00000 22 3PX 0.00000 0.00000 0.00099 0.00000 0.00000 23 3PY -0.00009 -0.00005 0.00000 -0.00111 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00002 0.00000 0.00009 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00001 0.00000 -0.00002 0.00000 33 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 34 2PY 0.00000 -0.00001 0.00000 -0.00002 -0.00003 35 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00001 36 3S 0.00004 -0.00072 0.00000 -0.00040 -0.00090 37 3PX 0.00000 0.00000 -0.00116 0.00000 0.00000 38 3PY 0.00008 -0.00114 0.00000 -0.00013 -0.00117 39 3PZ 0.00001 0.00000 0.00000 0.00046 -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 -0.00008 0.00000 -0.00008 -0.00024 48 2PX 0.00000 0.00000 -0.00010 0.00000 0.00000 49 2PY 0.00000 -0.00011 0.00000 -0.00008 -0.00021 50 2PZ 0.00000 -0.00020 0.00000 -0.00012 -0.00039 51 3S 0.00003 -0.00139 0.00000 -0.00394 0.00135 52 3PX 0.00000 0.00000 -0.00281 0.00000 0.00000 53 3PY 0.00016 -0.00249 0.00000 -0.00115 -0.00105 54 3PZ -0.00007 -0.00039 0.00000 -0.00304 0.00498 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 -0.00002 57 4ZZ 0.00000 0.00003 0.00000 0.00001 0.00010 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 60 4YZ 0.00000 0.00001 0.00000 0.00000 0.00007 61 5 C 1S 0.00000 -0.00049 0.00000 0.00000 -0.00284 62 2S -0.00049 0.00964 0.00000 -0.00003 0.04408 63 2PX 0.00000 0.00000 0.02077 0.00000 0.00000 64 2PY 0.00000 0.00008 0.00000 0.00154 0.00027 65 2PZ -0.00264 0.03880 0.00000 0.00015 0.09729 66 3S -0.00002 0.00920 0.00000 0.00068 0.03670 67 3PX 0.00000 0.00000 0.03548 0.00000 0.00000 68 3PY 0.00003 -0.00047 0.00000 0.02247 0.00144 69 3PZ -0.00065 0.01295 0.00000 -0.00024 0.01962 70 4XX 0.00000 -0.00034 0.00000 -0.00001 -0.00074 71 4YY 0.00000 -0.00057 0.00000 0.00000 -0.00167 72 4ZZ -0.00028 0.00350 0.00000 0.00007 0.00094 73 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00221 0.00000 0.00000 75 4YZ 0.00000 -0.00001 0.00000 0.00253 0.00009 76 6 H 1S -0.00180 0.02850 0.00000 0.07959 0.01494 77 2S -0.00121 0.01234 0.00000 0.07561 0.01083 78 3PX 0.00000 0.00000 0.00135 0.00000 0.00000 79 3PY -0.00024 0.00261 0.00000 0.00105 0.00115 80 3PZ -0.00003 0.00034 0.00000 0.00147 0.00044 81 7 H 1S 0.00000 -0.00005 0.00000 -0.00006 -0.00013 82 2S 0.00019 -0.00305 0.00000 -0.00198 -0.00589 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 0.00009 0.00000 0.00028 0.00002 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 0.00015 0.00000 0.00003 0.00055 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 -0.00015 0.00000 -0.00016 -0.00065 102 2S 0.00014 -0.00190 0.00000 -0.00390 -0.01313 103 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00001 0.00000 0.00000 0.00007 106 12 B 1S 0.00000 -0.00048 0.00000 -0.00173 -0.00076 107 2S -0.00071 0.01084 0.00000 0.02290 0.01001 108 2PX 0.00000 0.00000 0.01652 0.00000 0.00000 109 2PY -0.00259 0.03224 0.00000 0.03724 0.02733 110 2PZ -0.00094 0.01181 0.00000 0.02339 0.00090 111 3S -0.00015 0.01087 0.00000 0.02166 0.00902 112 3PX 0.00000 0.00000 0.02422 0.00000 0.00000 113 3PY -0.00102 0.01375 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 0.00229 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 0.00335 0.00023 6 7 8 9 10 6 3S 0.26312 7 3PX 0.00000 0.18714 8 3PY 0.00000 0.00000 0.01806 9 3PZ 0.00000 0.00000 0.00000 0.03713 10 4XX -0.00634 0.00000 0.00000 0.00000 0.00083 11 4YY -0.00270 0.00000 0.00000 0.00000 0.00011 12 4ZZ -0.00205 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 -0.00002 0.00000 -0.00009 0.00000 0.00000 17 2S -0.00069 0.00000 -0.00005 0.00000 0.00000 18 2PX 0.00000 0.00099 0.00000 0.00000 0.00000 19 2PY -0.00390 0.00000 -0.00111 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00064 0.00000 21 3S -0.00253 0.00000 -0.00337 0.00000 -0.00002 22 3PX 0.00000 0.00441 0.00000 0.00000 0.00000 23 3PY -0.00337 0.00000 -0.00054 0.00000 -0.00002 24 3PZ 0.00000 0.00000 0.00000 0.00176 0.00000 25 4XX -0.00002 0.00000 -0.00002 0.00000 0.00000 26 4YY 0.00033 0.00000 0.00024 0.00000 0.00000 27 4ZZ -0.00008 0.00000 -0.00006 0.00000 0.00000 28 4XY 0.00000 0.00010 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 -0.00004 0.00000 31 3 C 1S 0.00002 0.00000 0.00001 0.00000 0.00000 32 2S -0.00050 0.00000 -0.00037 0.00002 0.00000 33 2PX 0.00000 -0.00121 0.00000 0.00000 0.00000 34 2PY -0.00114 0.00000 -0.00009 -0.00113 0.00000 35 2PZ -0.00010 0.00000 -0.00016 0.00035 0.00000 36 3S -0.00494 0.00000 -0.00091 -0.00159 0.00002 37 3PX 0.00000 -0.00690 0.00000 0.00000 0.00000 38 3PY -0.00587 0.00000 -0.00011 -0.00287 0.00002 39 3PZ 0.00037 0.00000 0.00091 0.00009 0.00000 40 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 41 4YY -0.00001 0.00000 0.00007 -0.00008 0.00000 42 4ZZ 0.00002 0.00000 -0.00002 0.00003 0.00000 43 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00003 0.00000 0.00000 0.00000 45 4YZ -0.00002 0.00000 0.00000 0.00001 0.00000 46 4 C 1S -0.00001 0.00000 -0.00007 0.00003 0.00000 47 2S -0.00068 0.00000 0.00047 -0.00151 0.00000 48 2PX 0.00000 -0.00255 0.00000 0.00000 0.00000 49 2PY -0.00019 0.00000 0.00025 0.00123 0.00000 50 2PZ -0.00381 0.00000 0.00138 -0.00371 0.00000 51 3S -0.00304 0.00000 -0.00152 0.00305 -0.00003 52 3PX 0.00000 -0.01363 0.00000 0.00000 0.00000 53 3PY -0.00550 0.00000 0.00002 0.00238 0.00000 54 3PZ -0.00343 0.00000 -0.00052 0.00324 -0.00007 55 4XX 0.00000 0.00000 -0.00001 -0.00001 0.00000 56 4YY -0.00014 0.00000 0.00002 -0.00021 0.00000 57 4ZZ 0.00033 0.00000 -0.00005 0.00053 0.00000 58 4XY 0.00000 0.00014 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00006 0.00000 0.00000 0.00000 60 4YZ 0.00008 0.00000 0.00002 0.00013 0.00000 61 5 C 1S -0.00054 0.00000 -0.00002 -0.00164 0.00000 62 2S 0.00951 0.00000 0.00022 0.02189 -0.00043 63 2PX 0.00000 0.03184 0.00000 0.00000 0.00000 64 2PY -0.00011 0.00000 0.00591 0.00001 0.00000 65 2PZ 0.03308 0.00000 -0.00012 0.01557 -0.00099 66 3S 0.00668 0.00000 0.00059 0.01421 -0.00071 67 3PX 0.00000 0.05906 0.00000 0.00000 0.00000 68 3PY -0.00080 0.00000 0.01140 0.00081 -0.00002 69 3PZ 0.00692 0.00000 -0.00012 0.00238 -0.00079 70 4XX -0.00067 0.00000 -0.00001 -0.00047 0.00002 71 4YY -0.00177 0.00000 0.00000 -0.00189 0.00001 72 4ZZ 0.00390 0.00000 -0.00002 0.00048 -0.00005 73 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00173 0.00000 0.00000 0.00000 75 4YZ -0.00001 0.00000 0.00030 0.00002 0.00000 76 6 H 1S 0.02569 0.00000 0.02387 0.00253 -0.00078 77 2S -0.00781 0.00000 0.03038 0.00151 -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 -0.00088 0.00000 0.00073 -0.00086 0.00000 82 2S -0.00826 0.00000 0.00189 -0.00856 -0.00001 83 3PX 0.00000 0.00005 0.00000 0.00000 0.00000 84 3PY 0.00003 0.00000 0.00000 0.00003 0.00000 85 3PZ 0.00000 0.00000 0.00003 0.00002 0.00000 86 8 H 1S 0.00006 0.00000 0.00005 0.00001 0.00000 87 2S 0.00146 0.00000 0.00094 0.00022 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 0.00011 0.00000 -0.00003 0.00025 0.00000 97 2S 0.00193 0.00000 -0.00031 0.00355 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 -0.00251 0.00000 0.00012 -0.00387 0.00000 102 2S -0.00717 0.00000 -0.00067 -0.01974 0.00019 103 3PX 0.00000 0.00011 0.00000 0.00000 0.00000 104 3PY -0.00004 0.00000 0.00000 -0.00002 0.00000 105 3PZ 0.00004 0.00000 0.00002 0.00012 0.00000 106 12 B 1S -0.00311 0.00000 -0.00357 -0.00114 0.00000 107 2S 0.01879 0.00000 0.01188 0.00958 -0.00014 108 2PX 0.00000 0.03334 0.00000 0.00000 0.00000 109 2PY 0.04031 0.00000 0.00254 0.01254 -0.00017 110 2PZ 0.01177 0.00000 0.00148 -0.00302 -0.00008 111 3S 0.01846 0.00000 0.01090 0.00949 0.00002 112 3PX 0.00000 0.05336 0.00000 0.00000 0.00000 113 3PY 0.02082 0.00000 -0.00069 0.00711 0.00013 114 3PZ 0.00137 0.00000 0.00062 0.00105 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 0.00010 -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 0.00000 0.00000 0.00000 0.00000 17 2S 0.00002 0.00000 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 19 2PY 0.00009 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00033 -0.00008 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00010 0.00000 0.00000 23 3PY 0.00024 -0.00006 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00008 -0.00002 0.00000 0.00000 -0.00001 37 3PX 0.00000 0.00000 0.00002 -0.00002 0.00000 38 3PY 0.00026 -0.00014 0.00000 0.00000 0.00001 39 3PZ -0.00002 0.00002 0.00000 0.00000 0.00002 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 0.00002 48 2PX 0.00000 0.00000 0.00000 0.00002 0.00000 49 2PY 0.00001 0.00002 0.00000 0.00000 0.00004 50 2PZ 0.00001 0.00002 0.00000 0.00000 0.00005 51 3S -0.00003 0.00017 0.00000 0.00000 0.00019 52 3PX 0.00000 0.00000 -0.00003 0.00018 0.00000 53 3PY 0.00018 -0.00003 0.00000 0.00000 0.00007 54 3PZ -0.00024 0.00036 0.00000 0.00000 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 -0.00027 0.00000 0.00000 0.00000 62 2S -0.00065 0.00382 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 -0.00001 0.00199 0.00000 64 2PY 0.00000 0.00001 0.00000 0.00000 0.00184 65 2PZ -0.00174 0.00264 0.00000 0.00000 -0.00002 66 3S -0.00196 0.00367 0.00000 0.00000 -0.00001 67 3PX 0.00000 0.00000 -0.00001 0.00142 0.00000 68 3PY -0.00002 0.00008 0.00000 0.00000 0.00018 69 3PZ -0.00160 0.00089 0.00000 0.00000 0.00000 70 4XX 0.00001 -0.00006 0.00000 0.00000 0.00000 71 4YY 0.00004 -0.00005 0.00000 0.00000 0.00000 72 4ZZ -0.00003 -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 0.00351 -0.00138 0.00000 0.00000 0.00165 77 2S 0.00508 -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 0.00002 0.00000 0.00000 0.00001 82 2S -0.00035 0.00070 0.00000 0.00000 0.00012 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 -0.00002 0.00000 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 0.00000 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 -0.00001 0.00001 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 0.00003 0.00000 0.00000 0.00006 102 2S 0.00016 -0.00020 0.00000 0.00000 0.00036 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 -0.00049 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 -0.00054 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 2.05494 17 2S -0.01371 0.32009 18 2PX 0.00000 0.00000 0.32515 19 2PY 0.00000 0.00000 0.00000 0.41492 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.40573 21 3S -0.03357 0.22328 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.13972 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.04303 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.06335 25 4XX -0.00092 -0.00985 0.00000 0.00000 0.00000 26 4YY -0.00123 -0.00348 0.00000 0.00000 0.00000 27 4ZZ -0.00123 -0.00343 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 -0.00049 0.00000 0.00000 -0.00284 32 2S -0.00049 0.00964 0.00000 -0.00003 0.04408 33 2PX 0.00000 0.00000 0.02077 0.00000 0.00000 34 2PY 0.00000 0.00008 0.00000 0.00154 0.00027 35 2PZ -0.00264 0.03880 0.00000 0.00015 0.09729 36 3S -0.00002 0.00920 0.00000 0.00068 0.03670 37 3PX 0.00000 0.00000 0.03548 0.00000 0.00000 38 3PY 0.00003 -0.00047 0.00000 0.02247 0.00144 39 3PZ -0.00065 0.01295 0.00000 -0.00024 0.01962 40 4XX 0.00000 -0.00034 0.00000 -0.00001 -0.00074 41 4YY 0.00000 -0.00057 0.00000 0.00000 -0.00167 42 4ZZ -0.00028 0.00350 0.00000 0.00007 0.00094 43 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00221 0.00000 0.00000 45 4YZ 0.00000 -0.00001 0.00000 0.00253 0.00009 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00008 0.00000 -0.00008 -0.00024 48 2PX 0.00000 0.00000 -0.00010 0.00000 0.00000 49 2PY 0.00000 -0.00011 0.00000 -0.00008 -0.00021 50 2PZ 0.00000 -0.00020 0.00000 -0.00012 -0.00039 51 3S 0.00003 -0.00139 0.00000 -0.00394 0.00135 52 3PX 0.00000 0.00000 -0.00281 0.00000 0.00000 53 3PY 0.00016 -0.00249 0.00000 -0.00115 -0.00105 54 3PZ -0.00007 -0.00039 0.00000 -0.00304 0.00498 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 -0.00002 57 4ZZ 0.00000 0.00003 0.00000 0.00001 0.00010 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 60 4YZ 0.00000 0.00001 0.00000 0.00000 0.00007 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00001 0.00000 -0.00002 0.00000 63 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 64 2PY 0.00000 -0.00001 0.00000 -0.00002 -0.00003 65 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00001 66 3S 0.00004 -0.00072 0.00000 -0.00040 -0.00090 67 3PX 0.00000 0.00000 -0.00116 0.00000 0.00000 68 3PY 0.00008 -0.00114 0.00000 -0.00013 -0.00117 69 3PZ 0.00001 0.00000 0.00000 0.00046 -0.00010 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 0.00000 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 -0.00005 0.00000 -0.00006 -0.00013 82 2S 0.00019 -0.00305 0.00000 -0.00198 -0.00589 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 -0.00180 0.02850 0.00000 0.07959 0.01494 87 2S -0.00121 0.01234 0.00000 0.07561 0.01083 88 3PX 0.00000 0.00000 0.00135 0.00000 0.00000 89 3PY -0.00024 0.00261 0.00000 0.00105 0.00115 90 3PZ -0.00003 0.00034 0.00000 0.00147 0.00044 91 9 H 1S 0.00000 -0.00015 0.00000 -0.00016 -0.00065 92 2S 0.00014 -0.00190 0.00000 -0.00390 -0.01313 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 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00015 0.00000 0.00003 0.00055 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 0.00001 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 -0.00048 0.00000 -0.00173 -0.00076 107 2S -0.00071 0.01084 0.00000 0.02290 0.01001 108 2PX 0.00000 0.00000 0.01652 0.00000 0.00000 109 2PY -0.00259 0.03224 0.00000 0.03724 0.02733 110 2PZ -0.00094 0.01181 0.00000 0.02339 0.00090 111 3S -0.00015 0.01087 0.00000 0.02166 0.00902 112 3PX 0.00000 0.00000 0.02422 0.00000 0.00000 113 3PY -0.00102 0.01375 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 0.00229 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 0.00335 0.00023 21 22 23 24 25 21 3S 0.26312 22 3PX 0.00000 0.18714 23 3PY 0.00000 0.00000 0.01806 24 3PZ 0.00000 0.00000 0.00000 0.03713 25 4XX -0.00634 0.00000 0.00000 0.00000 0.00083 26 4YY -0.00270 0.00000 0.00000 0.00000 0.00011 27 4ZZ -0.00205 0.00000 0.00000 0.00000 0.00007 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 -0.00054 0.00000 -0.00002 -0.00164 0.00000 32 2S 0.00951 0.00000 0.00022 0.02189 -0.00043 33 2PX 0.00000 0.03184 0.00000 0.00000 0.00000 34 2PY -0.00011 0.00000 0.00591 0.00001 0.00000 35 2PZ 0.03308 0.00000 -0.00012 0.01557 -0.00099 36 3S 0.00668 0.00000 0.00059 0.01421 -0.00071 37 3PX 0.00000 0.05906 0.00000 0.00000 0.00000 38 3PY -0.00080 0.00000 0.01140 0.00081 -0.00002 39 3PZ 0.00692 0.00000 -0.00012 0.00238 -0.00079 40 4XX -0.00067 0.00000 -0.00001 -0.00047 0.00002 41 4YY -0.00177 0.00000 0.00000 -0.00189 0.00001 42 4ZZ 0.00390 0.00000 -0.00002 0.00048 -0.00005 43 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00173 0.00000 0.00000 0.00000 45 4YZ -0.00001 0.00000 0.00030 0.00002 0.00000 46 4 C 1S -0.00001 0.00000 -0.00007 0.00003 0.00000 47 2S -0.00068 0.00000 0.00047 -0.00151 0.00000 48 2PX 0.00000 -0.00255 0.00000 0.00000 0.00000 49 2PY -0.00019 0.00000 0.00025 0.00123 0.00000 50 2PZ -0.00381 0.00000 0.00138 -0.00371 0.00000 51 3S -0.00304 0.00000 -0.00152 0.00305 -0.00003 52 3PX 0.00000 -0.01363 0.00000 0.00000 0.00000 53 3PY -0.00550 0.00000 0.00002 0.00238 0.00000 54 3PZ -0.00343 0.00000 -0.00052 0.00324 -0.00007 55 4XX 0.00000 0.00000 -0.00001 -0.00001 0.00000 56 4YY -0.00014 0.00000 0.00002 -0.00021 0.00000 57 4ZZ 0.00033 0.00000 -0.00005 0.00053 0.00000 58 4XY 0.00000 0.00014 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00006 0.00000 0.00000 0.00000 60 4YZ 0.00008 0.00000 0.00002 0.00013 0.00000 61 5 C 1S 0.00002 0.00000 0.00001 0.00000 0.00000 62 2S -0.00050 0.00000 -0.00037 0.00002 0.00000 63 2PX 0.00000 -0.00121 0.00000 0.00000 0.00000 64 2PY -0.00114 0.00000 -0.00009 -0.00113 0.00000 65 2PZ -0.00010 0.00000 -0.00016 0.00035 0.00000 66 3S -0.00494 0.00000 -0.00091 -0.00159 0.00002 67 3PX 0.00000 -0.00690 0.00000 0.00000 0.00000 68 3PY -0.00587 0.00000 -0.00011 -0.00287 0.00002 69 3PZ 0.00037 0.00000 0.00091 0.00009 0.00000 70 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 71 4YY -0.00001 0.00000 0.00007 -0.00008 0.00000 72 4ZZ 0.00002 0.00000 -0.00002 0.00003 0.00000 73 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00003 0.00000 0.00000 0.00000 75 4YZ -0.00002 0.00000 0.00000 0.00001 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 -0.00088 0.00000 0.00073 -0.00086 0.00000 82 2S -0.00826 0.00000 0.00189 -0.00856 -0.00001 83 3PX 0.00000 0.00005 0.00000 0.00000 0.00000 84 3PY 0.00003 0.00000 0.00000 0.00003 0.00000 85 3PZ 0.00000 0.00000 0.00003 0.00002 0.00000 86 8 H 1S 0.02569 0.00000 0.02387 0.00253 -0.00078 87 2S -0.00781 0.00000 0.03038 0.00151 -0.00160 88 3PX 0.00000 0.00140 0.00000 0.00000 0.00000 89 3PY 0.00132 0.00000 0.00001 0.00014 -0.00004 90 3PZ 0.00010 0.00000 0.00015 0.00035 -0.00001 91 9 H 1S -0.00251 0.00000 0.00012 -0.00387 0.00000 92 2S -0.00717 0.00000 -0.00067 -0.01974 0.00019 93 3PX 0.00000 0.00011 0.00000 0.00000 0.00000 94 3PY -0.00004 0.00000 0.00000 -0.00002 0.00000 95 3PZ 0.00004 0.00000 0.00002 0.00012 0.00000 96 10 H 1S 0.00011 0.00000 -0.00003 0.00025 0.00000 97 2S 0.00193 0.00000 -0.00031 0.00355 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 0.00006 0.00000 0.00011 0.00003 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 -0.00311 0.00000 -0.00357 -0.00114 0.00000 107 2S 0.01879 0.00000 0.01188 0.00958 -0.00014 108 2PX 0.00000 0.03334 0.00000 0.00000 0.00000 109 2PY 0.04031 0.00000 0.00254 0.01254 -0.00017 110 2PZ 0.01177 0.00000 0.00148 -0.00302 -0.00008 111 3S 0.01846 0.00000 0.01090 0.00949 0.00002 112 3PX 0.00000 0.05336 0.00000 0.00000 0.00000 113 3PY 0.02082 0.00000 -0.00069 0.00711 0.00013 114 3PZ 0.00137 0.00000 0.00062 0.00105 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 0.00010 -0.00017 -0.00003 26 27 28 29 30 26 4YY 0.00119 27 4ZZ -0.00021 0.00116 28 4XY 0.00000 0.00000 0.00006 29 4XZ 0.00000 0.00000 0.00000 0.00049 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00070 31 3 C 1S 0.00000 -0.00027 0.00000 0.00000 0.00000 32 2S -0.00065 0.00382 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 -0.00001 0.00199 0.00000 34 2PY 0.00000 0.00001 0.00000 0.00000 0.00184 35 2PZ -0.00174 0.00264 0.00000 0.00000 -0.00002 36 3S -0.00196 0.00367 0.00000 0.00000 -0.00001 37 3PX 0.00000 0.00000 -0.00001 0.00142 0.00000 38 3PY -0.00002 0.00008 0.00000 0.00000 0.00018 39 3PZ -0.00160 0.00089 0.00000 0.00000 0.00000 40 4XX 0.00001 -0.00006 0.00000 0.00000 0.00000 41 4YY 0.00004 -0.00005 0.00000 0.00000 0.00000 42 4ZZ -0.00003 -0.00010 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 0.00001 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00026 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00002 48 2PX 0.00000 0.00000 0.00000 0.00002 0.00000 49 2PY 0.00001 0.00002 0.00000 0.00000 0.00004 50 2PZ 0.00001 0.00002 0.00000 0.00000 0.00005 51 3S -0.00003 0.00017 0.00000 0.00000 0.00019 52 3PX 0.00000 0.00000 -0.00003 0.00018 0.00000 53 3PY 0.00018 -0.00003 0.00000 0.00000 0.00007 54 3PZ -0.00024 0.00036 0.00000 0.00000 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 0.00000 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 0.00008 -0.00002 0.00000 0.00000 -0.00001 67 3PX 0.00000 0.00000 0.00002 -0.00002 0.00000 68 3PY 0.00026 -0.00014 0.00000 0.00000 0.00001 69 3PZ -0.00002 0.00002 0.00000 0.00000 0.00002 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 -0.00002 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 0.00002 0.00000 0.00000 0.00001 82 2S -0.00035 0.00070 0.00000 0.00000 0.00012 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 0.00351 -0.00138 0.00000 0.00000 0.00165 87 2S 0.00508 -0.00294 0.00000 0.00000 0.00054 88 3PX 0.00000 0.00000 -0.00001 -0.00002 0.00000 89 3PY 0.00006 -0.00007 0.00000 0.00000 0.00004 90 3PZ -0.00002 0.00000 0.00000 0.00000 -0.00002 91 9 H 1S 0.00000 0.00003 0.00000 0.00000 0.00006 92 2S 0.00016 -0.00020 0.00000 0.00000 0.00036 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 -0.00001 0.00001 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 0.00000 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 -0.00003 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 -0.00049 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 -0.00054 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 31 32 33 34 35 31 3 C 1S 2.05303 32 2S -0.01431 0.33179 33 2PX 0.00000 0.00000 0.33025 34 2PY 0.00000 0.00000 0.00000 0.39628 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.42006 36 3S -0.02926 0.20602 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.13627 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.05868 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.07382 40 4XX -0.00088 -0.01145 0.00000 0.00000 0.00000 41 4YY -0.00124 -0.00401 0.00000 0.00000 0.00000 42 4ZZ -0.00128 -0.00324 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 -0.00051 0.00000 -0.00204 -0.00063 47 2S -0.00049 0.01029 0.00000 0.03091 0.01026 48 2PX 0.00000 0.00000 0.01914 0.00000 0.00000 49 2PY -0.00198 0.03107 0.00000 0.04866 0.02465 50 2PZ -0.00066 0.00978 0.00000 0.02426 0.00022 51 3S -0.00074 0.01606 0.00000 0.03068 0.00111 52 3PX 0.00000 0.00000 0.03090 0.00000 0.00000 53 3PY -0.00136 0.01610 0.00000 0.00565 0.01140 54 3PZ -0.00055 0.00799 0.00000 0.00482 0.00494 55 4XX 0.00000 -0.00035 0.00000 -0.00061 -0.00014 56 4YY -0.00013 0.00169 0.00000 -0.00084 0.00180 57 4ZZ 0.00001 -0.00033 0.00000 -0.00065 -0.00034 58 4XY 0.00000 0.00000 0.00155 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00036 0.00000 0.00000 60 4YZ -0.00014 0.00166 0.00000 0.00229 -0.00005 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00007 0.00000 -0.00034 0.00000 63 2PX 0.00000 0.00000 -0.00007 0.00000 0.00000 64 2PY 0.00000 -0.00034 0.00000 -0.00086 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 66 3S 0.00006 -0.00151 0.00000 -0.00299 0.00000 67 3PX 0.00000 0.00000 -0.00173 0.00000 0.00000 68 3PY 0.00013 -0.00285 0.00000 -0.00218 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00047 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00004 0.00000 0.00020 0.00000 72 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 73 4XY 0.00000 0.00000 0.00002 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 0.00000 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 0.00009 0.00000 0.00000 0.00027 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 -0.00021 0.00000 -0.00017 -0.00061 87 2S 0.00025 -0.00348 0.00000 -0.00324 -0.00895 88 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00002 0.00000 0.00001 0.00009 91 9 H 1S -0.00183 0.02917 0.00000 0.06752 0.02771 92 2S -0.00134 0.01232 0.00000 0.05763 0.02488 93 3PX 0.00000 0.00000 0.00129 0.00000 0.00000 94 3PY -0.00018 0.00211 0.00000 0.00072 0.00160 95 3PZ -0.00008 0.00087 0.00000 0.00154 0.00000 96 10 H 1S 0.00000 -0.00018 0.00000 -0.00024 -0.00049 97 2S 0.00023 -0.00341 0.00000 -0.00407 -0.00948 98 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 99 3PY 0.00000 0.00001 0.00000 0.00002 0.00003 100 3PZ 0.00000 0.00000 0.00000 0.00001 0.00002 101 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00014 0.00000 0.00057 0.00005 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 -0.00390 114 3PZ 0.00011 -0.00097 0.00000 -0.00063 0.00151 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 36 37 38 39 40 36 3S 0.23510 37 3PX 0.00000 0.17473 38 3PY 0.00000 0.00000 0.06728 39 3PZ 0.00000 0.00000 0.00000 0.05118 40 4XX -0.00719 0.00000 0.00000 0.00000 0.00094 41 4YY -0.00215 0.00000 0.00000 0.00000 0.00010 42 4ZZ -0.00229 0.00000 0.00000 0.00000 0.00010 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 -0.00080 -0.00058 0.00000 47 2S 0.00926 0.00000 0.01565 0.00486 -0.00034 48 2PX 0.00000 0.02889 0.00000 0.00000 0.00000 49 2PY 0.02125 0.00000 0.00442 0.01572 -0.00055 50 2PZ 0.01244 0.00000 0.00761 0.00037 -0.00023 51 3S 0.00029 0.00000 -0.00402 -0.00165 -0.00060 52 3PX 0.00000 0.04968 0.00000 0.00000 0.00000 53 3PY 0.00542 0.00000 -0.00004 0.00775 -0.00042 54 3PZ 0.00594 0.00000 -0.00395 0.00637 -0.00016 55 4XX -0.00059 0.00000 -0.00037 -0.00011 0.00002 56 4YY 0.00237 0.00000 0.00006 0.00058 -0.00003 57 4ZZ -0.00127 0.00000 -0.00124 -0.00044 0.00001 58 4XY 0.00000 0.00121 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00023 0.00000 0.00000 0.00000 60 4YZ 0.00069 0.00000 0.00007 -0.00009 -0.00003 61 5 C 1S 0.00006 0.00000 0.00013 0.00000 0.00000 62 2S -0.00151 0.00000 -0.00285 0.00000 0.00000 63 2PX 0.00000 -0.00173 0.00000 0.00000 0.00000 64 2PY -0.00299 0.00000 -0.00218 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00047 0.00000 66 3S -0.00541 0.00000 -0.00240 0.00000 0.00002 67 3PX 0.00000 -0.00863 0.00000 0.00000 0.00000 68 3PY -0.00240 0.00000 0.00370 0.00000 -0.00002 69 3PZ 0.00000 0.00000 0.00000 -0.00256 0.00000 70 4XX 0.00002 0.00000 -0.00002 0.00000 0.00000 71 4YY 0.00049 0.00000 0.00080 0.00000 0.00000 72 4ZZ -0.00014 0.00000 -0.00019 0.00000 0.00000 73 4XY 0.00000 0.00019 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 -0.00008 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 0.00001 0.00000 -0.00006 0.00006 0.00000 82 2S 0.00041 0.00000 -0.00117 0.00154 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 -0.00540 0.00000 0.00213 -0.00250 0.00000 87 2S -0.02123 0.00000 0.00654 -0.00836 0.00011 88 3PX 0.00000 0.00015 0.00000 0.00000 0.00000 89 3PY -0.00007 0.00000 0.00000 -0.00005 0.00000 90 3PZ 0.00005 0.00000 0.00022 0.00021 0.00000 91 9 H 1S 0.02880 0.00000 0.01735 0.00895 -0.00071 92 2S 0.01448 0.00000 0.00875 0.01167 -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 -0.00414 0.00000 -0.00206 0.00004 0.00000 97 2S -0.01774 0.00000 -0.00915 -0.00536 0.00011 98 3PX 0.00000 0.00011 0.00000 0.00000 0.00000 99 3PY 0.00004 0.00000 0.00002 0.00014 0.00000 100 3PZ -0.00006 0.00000 0.00002 0.00006 0.00000 101 11 H 1S 0.00012 0.00000 0.00021 0.00004 0.00000 102 2S 0.00227 0.00000 0.00340 0.00052 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 -0.00167 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 -0.00069 0.00000 0.00721 -0.00239 -0.00001 111 3S 0.00045 0.00000 0.00583 -0.00517 0.00001 112 3PX 0.00000 -0.00042 0.00000 0.00000 0.00000 113 3PY -0.00425 0.00000 -0.00094 -0.00588 0.00003 114 3PZ -0.00017 0.00000 0.00261 0.00072 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 41 42 43 44 45 41 4YY 0.00114 42 4ZZ -0.00014 0.00100 43 4XY 0.00000 0.00000 0.00036 44 4XZ 0.00000 0.00000 0.00000 0.00079 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00168 46 4 C 1S -0.00012 0.00001 0.00000 0.00000 -0.00015 47 2S 0.00174 -0.00041 0.00000 0.00000 0.00169 48 2PX 0.00000 0.00000 0.00152 0.00083 0.00000 49 2PY -0.00116 -0.00062 0.00000 0.00000 0.00257 50 2PZ 0.00199 -0.00030 0.00000 0.00000 0.00000 51 3S 0.00132 -0.00085 0.00000 0.00000 0.00104 52 3PX 0.00000 0.00000 0.00118 0.00076 0.00000 53 3PY -0.00018 -0.00079 0.00000 0.00000 0.00020 54 3PZ -0.00015 -0.00027 0.00000 0.00000 -0.00012 55 4XX -0.00002 0.00000 0.00000 0.00000 -0.00004 56 4YY 0.00009 -0.00013 0.00000 0.00000 -0.00012 57 4ZZ -0.00019 0.00003 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00002 -0.00005 0.00000 59 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 60 4YZ -0.00014 0.00000 0.00000 0.00000 0.00004 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00004 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 64 2PY 0.00020 -0.00001 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00049 -0.00014 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00019 0.00000 0.00000 68 3PY 0.00080 -0.00019 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00008 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 0.00000 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 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 0.00001 0.00002 0.00000 0.00000 0.00012 87 2S 0.00034 -0.00024 0.00000 0.00000 0.00065 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 0.00162 -0.00086 0.00000 0.00000 0.00338 92 2S 0.00322 -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 -0.00002 0.00007 0.00000 0.00000 0.00005 97 2S -0.00070 0.00105 0.00000 0.00000 0.00014 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 -0.00002 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 0.00003 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 46 47 48 49 50 46 4 C 1S 2.05225 47 2S -0.01343 0.32125 48 2PX 0.00000 0.00000 0.36684 49 2PY 0.00000 0.00000 0.00000 0.41079 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.38707 51 3S -0.03055 0.20690 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.16308 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07508 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.04400 55 4XX -0.00088 -0.01126 0.00000 0.00000 0.00000 56 4YY -0.00130 -0.00289 0.00000 0.00000 0.00000 57 4ZZ -0.00128 -0.00338 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 -0.00198 -0.00066 62 2S -0.00051 0.01029 0.00000 0.03107 0.00978 63 2PX 0.00000 0.00000 0.01914 0.00000 0.00000 64 2PY -0.00204 0.03091 0.00000 0.04866 0.02426 65 2PZ -0.00063 0.01026 0.00000 0.02465 0.00022 66 3S 0.00000 0.00926 0.00000 0.02125 0.01244 67 3PX 0.00000 0.00000 0.02889 0.00000 0.00000 68 3PY -0.00080 0.01565 0.00000 0.00442 0.00761 69 3PZ -0.00058 0.00486 0.00000 0.01572 0.00037 70 4XX 0.00000 -0.00034 0.00000 -0.00055 -0.00023 71 4YY -0.00012 0.00174 0.00000 -0.00116 0.00199 72 4ZZ 0.00001 -0.00041 0.00000 -0.00062 -0.00030 73 4XY 0.00000 0.00000 0.00152 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00083 0.00000 0.00000 75 4YZ -0.00015 0.00169 0.00000 0.00257 0.00000 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 0.00000 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 0.00000 0.00018 0.00000 0.00035 0.00028 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 -0.00021 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 -0.00194 0.03036 0.00000 0.00000 0.09489 97 2S -0.00192 0.01799 0.00000 0.00000 0.08051 98 3PX 0.00000 0.00000 0.00153 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00111 0.00000 100 3PZ -0.00026 0.00292 0.00000 0.00000 0.00282 101 11 H 1S 0.00000 -0.00021 0.00000 -0.00078 0.00000 102 2S 0.00030 -0.00428 0.00000 -0.01363 -0.00004 103 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 104 3PY 0.00000 0.00001 0.00000 0.00008 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 -0.00196 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 51 52 53 54 55 51 3S 0.29335 52 3PX 0.00000 0.22978 53 3PY 0.00000 0.00000 0.05967 54 3PZ 0.00000 0.00000 0.00000 0.03714 55 4XX -0.00729 0.00000 0.00000 0.00000 0.00092 56 4YY -0.00285 0.00000 0.00000 0.00000 0.00011 57 4ZZ -0.00075 0.00000 0.00000 0.00000 0.00008 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 -0.00074 0.00000 -0.00136 -0.00055 0.00000 62 2S 0.01606 0.00000 0.01610 0.00799 -0.00035 63 2PX 0.00000 0.03090 0.00000 0.00000 0.00000 64 2PY 0.03068 0.00000 0.00565 0.00482 -0.00061 65 2PZ 0.00111 0.00000 0.01140 0.00494 -0.00014 66 3S 0.00029 0.00000 0.00542 0.00594 -0.00059 67 3PX 0.00000 0.04968 0.00000 0.00000 0.00000 68 3PY -0.00402 0.00000 -0.00004 -0.00395 -0.00037 69 3PZ -0.00165 0.00000 0.00775 0.00637 -0.00011 70 4XX -0.00060 0.00000 -0.00042 -0.00016 0.00002 71 4YY 0.00132 0.00000 -0.00018 -0.00015 -0.00002 72 4ZZ -0.00085 0.00000 -0.00079 -0.00027 0.00000 73 4XY 0.00000 0.00118 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00076 0.00000 0.00000 0.00000 75 4YZ 0.00104 0.00000 0.00020 -0.00012 -0.00004 76 6 H 1S 0.00014 0.00000 0.00028 0.00005 0.00000 77 2S 0.00270 0.00000 0.00396 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 0.00001 0.00000 0.00000 0.00002 0.00000 82 2S 0.00056 0.00000 0.00000 0.00099 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 0.00014 0.00000 0.00028 0.00005 0.00000 87 2S 0.00270 0.00000 0.00396 0.00087 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 0.00001 0.00000 91 9 H 1S -0.00511 0.00000 -0.00241 -0.00018 0.00000 92 2S -0.02751 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 0.03058 0.00000 0.00000 0.02649 -0.00072 97 2S 0.02104 0.00000 0.00000 0.02623 -0.00115 98 3PX 0.00000 0.00164 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00046 0.00000 0.00000 100 3PZ 0.00127 0.00000 0.00000 0.00011 -0.00006 101 11 H 1S -0.00511 0.00000 -0.00241 -0.00018 0.00000 102 2S -0.02751 0.00000 -0.01694 -0.00073 0.00012 103 3PX 0.00000 0.00013 0.00000 0.00000 0.00000 104 3PY -0.00001 0.00000 0.00021 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00001 0.00001 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 -0.00574 0.00000 0.00000 -0.00625 0.00000 111 3S -0.01254 0.00000 0.00000 -0.01027 0.00003 112 3PX 0.00000 -0.01079 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 -0.00183 0.00000 0.00000 114 3PZ -0.01033 0.00000 0.00000 -0.00290 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 56 57 58 59 60 56 4YY 0.00122 57 4ZZ -0.00024 0.00141 58 4XY 0.00000 0.00000 0.00072 59 4XZ 0.00000 0.00000 0.00000 0.00017 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00102 61 5 C 1S -0.00013 0.00001 0.00000 0.00000 -0.00014 62 2S 0.00169 -0.00033 0.00000 0.00000 0.00166 63 2PX 0.00000 0.00000 0.00155 0.00036 0.00000 64 2PY -0.00084 -0.00065 0.00000 0.00000 0.00229 65 2PZ 0.00180 -0.00034 0.00000 0.00000 -0.00005 66 3S 0.00237 -0.00127 0.00000 0.00000 0.00069 67 3PX 0.00000 0.00000 0.00121 0.00023 0.00000 68 3PY 0.00006 -0.00124 0.00000 0.00000 0.00007 69 3PZ 0.00058 -0.00044 0.00000 0.00000 -0.00009 70 4XX -0.00003 0.00001 0.00000 0.00000 -0.00003 71 4YY 0.00009 -0.00019 0.00000 0.00000 -0.00014 72 4ZZ -0.00013 0.00003 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 -0.00002 0.00002 0.00000 74 4XZ 0.00000 0.00000 -0.00005 0.00000 0.00000 75 4YZ -0.00012 0.00000 0.00000 0.00000 0.00004 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 0.00000 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 -0.00002 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 0.00013 -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 -0.00127 0.00497 0.00000 0.00000 0.00000 97 2S -0.00443 0.00679 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 -0.00004 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 -0.00007 100 3PZ -0.00004 0.00009 0.00000 0.00000 0.00000 101 11 H 1S 0.00013 -0.00001 0.00000 0.00000 0.00000 102 2S 0.00102 -0.00040 0.00000 0.00000 -0.00004 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00001 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 61 62 63 64 65 61 5 C 1S 2.05303 62 2S -0.01431 0.33179 63 2PX 0.00000 0.00000 0.33025 64 2PY 0.00000 0.00000 0.00000 0.39628 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.42006 66 3S -0.02926 0.20602 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.13627 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.05868 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.07382 70 4XX -0.00088 -0.01145 0.00000 0.00000 0.00000 71 4YY -0.00124 -0.00401 0.00000 0.00000 0.00000 72 4ZZ -0.00128 -0.00324 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 -0.00324 -0.00895 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 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00009 0.00000 0.00000 0.00027 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 0.00000 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 0.00014 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 -0.00018 0.00000 -0.00024 -0.00049 97 2S 0.00023 -0.00341 0.00000 -0.00407 -0.00948 98 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 99 3PY 0.00000 0.00001 0.00000 0.00002 0.00003 100 3PZ 0.00000 0.00000 0.00000 0.00001 0.00002 101 11 H 1S -0.00183 0.02917 0.00000 0.06752 0.02771 102 2S -0.00134 0.01232 0.00000 0.05763 0.02488 103 3PX 0.00000 0.00000 0.00129 0.00000 0.00000 104 3PY -0.00018 0.00211 0.00000 0.00072 0.00160 105 3PZ -0.00008 0.00087 0.00000 0.00154 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 -0.00390 114 3PZ 0.00011 -0.00097 0.00000 -0.00063 0.00151 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 66 67 68 69 70 66 3S 0.23510 67 3PX 0.00000 0.17473 68 3PY 0.00000 0.00000 0.06728 69 3PZ 0.00000 0.00000 0.00000 0.05118 70 4XX -0.00719 0.00000 0.00000 0.00000 0.00094 71 4YY -0.00215 0.00000 0.00000 0.00000 0.00010 72 4ZZ -0.00229 0.00000 0.00000 0.00000 0.00010 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 -0.00540 0.00000 0.00213 -0.00250 0.00000 77 2S -0.02123 0.00000 0.00654 -0.00836 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 0.00001 0.00000 -0.00006 0.00006 0.00000 82 2S 0.00041 0.00000 -0.00117 0.00154 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 0.00001 0.00000 0.00000 87 2S 0.00026 0.00000 0.00054 -0.00001 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 0.00012 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 -0.00414 0.00000 -0.00206 0.00004 0.00000 97 2S -0.01774 0.00000 -0.00915 -0.00536 0.00011 98 3PX 0.00000 0.00011 0.00000 0.00000 0.00000 99 3PY 0.00004 0.00000 0.00002 0.00014 0.00000 100 3PZ -0.00006 0.00000 0.00002 0.00006 0.00000 101 11 H 1S 0.02880 0.00000 0.01735 0.00895 -0.00071 102 2S 0.01448 0.00000 0.00875 0.01167 -0.00111 103 3PX 0.00000 0.00128 0.00000 0.00000 0.00000 104 3PY 0.00091 0.00000 -0.00002 0.00026 -0.00004 105 3PZ 0.00038 0.00000 0.00031 0.00016 -0.00002 106 12 B 1S 0.00008 0.00000 -0.00007 0.00021 0.00000 107 2S 0.00046 0.00000 0.00298 -0.00167 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 -0.00069 0.00000 0.00721 -0.00239 -0.00001 111 3S 0.00045 0.00000 0.00583 -0.00517 0.00001 112 3PX 0.00000 -0.00042 0.00000 0.00000 0.00000 113 3PY -0.00425 0.00000 -0.00094 -0.00588 0.00003 114 3PZ -0.00017 0.00000 0.00261 0.00072 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 71 72 73 74 75 71 4YY 0.00114 72 4ZZ -0.00014 0.00100 73 4XY 0.00000 0.00000 0.00036 74 4XZ 0.00000 0.00000 0.00000 0.00079 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00168 76 6 H 1S 0.00001 0.00002 0.00000 0.00000 0.00012 77 2S 0.00034 -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 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 0.00000 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 -0.00002 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 -0.00002 0.00007 0.00000 0.00000 0.00005 97 2S -0.00070 0.00105 0.00000 0.00000 0.00014 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 0.00162 -0.00086 0.00000 0.00000 0.00338 102 2S 0.00322 -0.00124 0.00000 0.00000 0.00115 103 3PX 0.00000 0.00000 -0.00003 -0.00001 0.00000 104 3PY 0.00003 -0.00007 0.00000 0.00000 0.00005 105 3PZ -0.00005 0.00000 0.00000 0.00000 0.00001 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 76 77 78 79 80 76 6 H 1S 0.22337 77 2S 0.15935 0.29777 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 0.00000 -0.00012 0.00000 0.00000 0.00000 82 2S -0.00053 -0.00170 0.00000 -0.00002 -0.00001 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 -0.00002 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 0.00000 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 -0.00028 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 -0.00002 -0.00159 0.00000 0.00000 0.00000 102 2S -0.00171 -0.01259 0.00000 0.00000 -0.00011 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 -0.00006 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 0.00026 0.00000 0.00000 0.00000 107 2S -0.00025 -0.00471 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 -0.01464 0.00000 0.00002 0.00002 112 3PX 0.00000 0.00000 0.00012 0.00000 0.00000 113 3PY -0.00221 -0.01549 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 0.20565 82 2S 0.18119 0.38914 83 3PX 0.00000 0.00000 0.00006 84 3PY 0.00000 0.00000 0.00000 0.00004 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00033 86 8 H 1S 0.00000 -0.00053 0.00000 0.00000 0.00000 87 2S -0.00012 -0.00170 0.00000 -0.00002 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 -0.00002 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 -0.00019 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 0.00001 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 -0.00163 -0.00436 0.00000 0.00000 -0.00012 107 2S 0.02208 0.03355 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 0.07927 0.10883 0.00000 0.00000 0.00205 111 3S 0.01007 -0.00308 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 0.02350 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 0.00546 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 86 87 88 89 90 86 8 H 1S 0.22337 87 2S 0.15935 0.29777 88 3PX 0.00000 0.00000 0.00026 89 3PY 0.00000 0.00000 0.00000 0.00046 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00029 91 9 H 1S -0.00002 -0.00159 0.00000 0.00000 0.00000 92 2S -0.00171 -0.01259 0.00000 0.00000 -0.00011 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 -0.00006 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 0.00002 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 0.00026 0.00000 0.00000 0.00000 107 2S -0.00025 -0.00471 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 -0.01464 0.00000 0.00002 0.00002 112 3PX 0.00000 0.00000 0.00012 0.00000 0.00000 113 3PY -0.00221 -0.01549 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 91 92 93 94 95 91 9 H 1S 0.22498 92 2S 0.15712 0.29613 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 -0.00117 0.00000 0.00000 0.00000 97 2S -0.00117 -0.00747 0.00000 -0.00005 -0.00002 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 100 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 101 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00026 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 0.22363 97 2S 0.15309 0.27324 98 3PX 0.00000 0.00000 0.00028 99 3PY 0.00000 0.00000 0.00000 0.00014 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00050 101 11 H 1S -0.00002 -0.00117 0.00000 0.00000 0.00000 102 2S -0.00117 -0.00747 0.00000 -0.00005 -0.00001 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 105 3PZ 0.00000 -0.00002 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 101 102 103 104 105 101 11 H 1S 0.22498 102 2S 0.15712 0.29613 103 3PX 0.00000 0.00000 0.00023 104 3PY 0.00000 0.00000 0.00000 0.00040 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00023 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 106 107 108 109 110 106 12 B 1S 2.04676 107 2S -0.00109 0.18417 108 2PX 0.00000 0.00000 0.13309 109 2PY 0.00000 0.00000 0.00000 0.30307 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.28269 111 3S -0.02232 0.12940 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.06906 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 0.04071 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 0.15320 112 3PX 0.00000 0.09268 113 3PY 0.00000 0.00000 0.05327 114 3PZ 0.00000 0.00000 0.00000 0.02163 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 0.70198 3 2PX 0.56414 4 2PY 0.73912 5 2PZ 0.73787 6 3S 0.57520 7 3PX 0.49076 8 3PY 0.15430 9 3PZ 0.16567 10 4XX -0.02167 11 4YY -0.00258 12 4ZZ -0.00162 13 4XY 0.00065 14 4XZ 0.00415 15 4YZ 0.00738 16 2 C 1S 1.99220 17 2S 0.70198 18 2PX 0.56414 19 2PY 0.73912 20 2PZ 0.73787 21 3S 0.57520 22 3PX 0.49076 23 3PY 0.15430 24 3PZ 0.16567 25 4XX -0.02167 26 4YY -0.00258 27 4ZZ -0.00162 28 4XY 0.00065 29 4XZ 0.00415 30 4YZ 0.00738 31 3 C 1S 1.99189 32 2S 0.71145 33 2PX 0.57133 34 2PY 0.71732 35 2PZ 0.75676 36 3S 0.49825 37 3PX 0.47032 38 3PY 0.20959 39 3PZ 0.18555 40 4XX -0.02462 41 4YY -0.00306 42 4ZZ -0.00175 43 4XY 0.00320 44 4XZ 0.00662 45 4YZ 0.01552 46 4 C 1S 1.99185 47 2S 0.69918 48 2PX 0.62491 49 2PY 0.74889 50 2PZ 0.70391 51 3S 0.49673 52 3PX 0.51415 53 3PY 0.17475 54 3PZ 0.16418 55 4XX -0.02441 56 4YY 0.00055 57 4ZZ 0.00004 58 4XY 0.00644 59 4XZ 0.00153 60 4YZ 0.01003 61 5 C 1S 1.99189 62 2S 0.71145 63 2PX 0.57133 64 2PY 0.71732 65 2PZ 0.75676 66 3S 0.49825 67 3PX 0.47032 68 3PY 0.20959 69 3PZ 0.18555 70 4XX -0.02462 71 4YY -0.00306 72 4ZZ -0.00175 73 4XY 0.00320 74 4XZ 0.00662 75 4YZ 0.01552 76 6 H 1S 0.54360 77 2S 0.48390 78 3PX 0.00327 79 3PY 0.00668 80 3PZ 0.00364 81 7 H 1S 0.52184 82 2S 0.69706 83 3PX 0.00090 84 3PY 0.00075 85 3PZ 0.00414 86 8 H 1S 0.54360 87 2S 0.48390 88 3PX 0.00327 89 3PY 0.00668 90 3PZ 0.00364 91 9 H 1S 0.54556 92 2S 0.46789 93 3PX 0.00302 94 3PY 0.00595 95 3PZ 0.00357 96 10 H 1S 0.54446 97 2S 0.46904 98 3PX 0.00364 99 3PY 0.00203 100 3PZ 0.00744 101 11 H 1S 0.54556 102 2S 0.46789 103 3PX 0.00302 104 3PY 0.00595 105 3PZ 0.00357 106 12 B 1S 1.99142 107 2S 0.52327 108 2PX 0.30129 109 2PY 0.63117 110 2PZ 0.59865 111 3S 0.36539 112 3PX 0.30470 113 3PY 0.17356 114 3PZ 0.13829 115 4XX -0.01500 116 4YY 0.01522 117 4ZZ 0.01806 118 4XY 0.00454 119 4XZ 0.00302 120 4YZ 0.01642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.812407 -0.011675 -0.031112 -0.037434 0.574257 0.310598 2 C -0.011675 4.812407 0.574257 -0.037434 -0.031112 0.003112 3 C -0.031112 0.574257 4.860669 0.528611 -0.039823 0.000831 4 C -0.037434 -0.037434 0.528611 4.989895 0.528611 0.008782 5 C 0.574257 -0.031112 -0.039823 0.528611 4.860669 -0.043590 6 H 0.310598 0.003112 0.000831 0.008782 -0.043590 0.840840 7 H -0.026246 -0.026246 0.001131 0.001585 0.001131 -0.002399 8 H 0.003112 0.310598 -0.043590 0.008782 0.000831 -0.000154 9 H 0.000211 -0.052631 0.322527 -0.070242 0.007298 0.000018 10 H 0.006208 0.006208 -0.054933 0.339880 -0.054933 -0.000283 11 H -0.052631 0.000211 0.007298 -0.070242 0.322527 -0.016094 12 B 0.559846 0.559846 -0.017500 -0.078069 -0.017500 -0.060571 7 8 9 10 11 12 1 C -0.026246 0.003112 0.000211 0.006208 -0.052631 0.559846 2 C -0.026246 0.310598 -0.052631 0.006208 0.000211 0.559846 3 C 0.001131 -0.043590 0.322527 -0.054933 0.007298 -0.017500 4 C 0.001585 0.008782 -0.070242 0.339880 -0.070242 -0.078069 5 C 0.001131 0.000831 0.007298 -0.054933 0.322527 -0.017500 6 H -0.002399 -0.000154 0.000018 -0.000283 -0.016094 -0.060571 7 H 0.957610 -0.002399 -0.000189 0.000012 -0.000189 0.320892 8 H -0.002399 0.840840 -0.016094 -0.000283 0.000018 -0.060571 9 H -0.000189 -0.016094 0.836215 -0.009966 -0.000270 0.009115 10 H 0.000012 -0.000283 -0.009966 0.803974 -0.009966 0.000678 11 H -0.000189 0.000018 -0.000270 -0.009966 0.836215 0.009115 12 B 0.320892 -0.060571 0.009115 0.000678 0.009115 3.844715 Mulliken charges: 1 1 C -0.107543 2 C -0.107543 3 C -0.108367 4 C -0.112724 5 C -0.108367 6 H -0.041091 7 H -0.224694 8 H -0.041091 9 H -0.025994 10 H -0.026595 11 H -0.025994 12 B -0.069996 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.148634 2 C -0.148634 3 C -0.134361 4 C -0.139320 5 C -0.134361 12 B -0.294690 Electronic spatial extent (au): = 498.8791 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.8467 Tot= 2.8467 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9732 YY= -43.8526 ZZ= -49.9631 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2898 YY= 1.4104 ZZ= -4.7001 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 28.3834 XYY= 0.0000 XXY= 0.0000 XXZ= 2.6201 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6534 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.1655 YYYY= -364.7367 ZZZZ= -431.1197 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.9398 XXZZ= -73.2444 YYZZ= -124.8703 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.883734492586D+02 E-N=-8.921786009532D+02 KE= 2.169336061922D+02 Symmetry A1 KE= 1.339790851343D+02 Symmetry A2 KE= 2.150407947928D+00 Symmetry B1 KE= 3.751808170098D+00 Symmetry B2 KE= 7.705230493988D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -9.983694 15.881613 2 (B2)--O -9.983682 15.881911 3 (A1)--O -9.974456 15.881901 4 (A1)--O -9.945130 15.885275 5 (B2)--O -9.945119 15.882190 6 (A1)--O -6.473469 10.794145 7 (A1)--O -0.604342 1.482617 8 (B2)--O -0.519559 1.545423 9 (A1)--O -0.460800 1.456002 10 (B2)--O -0.366506 1.372198 11 (A1)--O -0.321741 1.195473 12 (A1)--O -0.289403 1.007839 13 (A1)--O -0.209443 1.126284 14 (B2)--O -0.203747 1.191408 15 (B2)--O -0.189883 1.357008 16 (A1)--O -0.168715 1.194164 17 (B1)--O -0.132080 0.905953 18 (A1)--O -0.091708 1.084231 19 (B2)--O -0.083879 1.296015 20 (A2)--O -0.034930 1.075204 21 (B1)--O 0.010932 0.969951 22 (A2)--V 0.214692 1.289221 23 (B1)--V 0.232487 1.099881 24 (A1)--V 0.268326 0.888385 25 (B2)--V 0.315155 0.947957 26 (A1)--V 0.335046 0.981601 27 (B2)--V 0.352896 1.100950 28 (A1)--V 0.357868 1.100626 29 (B1)--V 0.370268 1.381840 30 (A1)--V 0.410169 1.125603 31 (B2)--V 0.452142 0.954970 32 (A1)--V 0.489626 1.085113 33 (B2)--V 0.509355 1.511817 34 (A1)--V 0.516573 1.425208 35 (A1)--V 0.612046 1.544365 36 (B2)--V 0.617539 1.446679 37 (B1)--V 0.679182 1.651825 38 (A1)--V 0.690957 1.429123 39 (B2)--V 0.738278 1.921842 40 (B1)--V 0.760966 1.994292 41 (A1)--V 0.788168 1.971335 42 (A2)--V 0.802277 2.084163 43 (A1)--V 0.804206 2.147667 44 (B2)--V 0.817533 2.119436 45 (B2)--V 0.826022 2.290582 46 (A1)--V 0.837431 2.667855 47 (B1)--V 0.856150 2.206511 48 (A2)--V 0.868619 2.260638 49 (B1)--V 0.936984 2.300737 50 (A1)--V 0.989318 2.232016 51 (B2)--V 1.006322 2.606639 52 (A1)--V 1.011619 2.495760 53 (B2)--V 1.032249 2.519627 54 (A1)--V 1.034751 2.495709 55 (A1)--V 1.055958 2.571151 56 (A1)--V 1.113419 2.435674 57 (B2)--V 1.134033 2.827450 58 (B2)--V 1.163428 2.259402 59 (A1)--V 1.188169 2.367811 60 (A1)--V 1.266239 2.037599 61 (B2)--V 1.282774 2.041423 62 (B2)--V 1.306553 2.270145 63 (A1)--V 1.394548 2.305807 64 (A2)--V 1.397434 2.146225 65 (B1)--V 1.409149 2.068020 66 (A1)--V 1.488413 2.376628 67 (B1)--V 1.559728 2.400137 68 (A2)--V 1.583303 2.453354 69 (B2)--V 1.617709 2.466631 70 (A2)--V 1.622151 2.488255 71 (B1)--V 1.637404 2.536632 72 (A1)--V 1.755719 2.535044 73 (B2)--V 1.846797 2.882018 74 (A1)--V 1.867808 2.739700 75 (A1)--V 2.003847 3.011864 76 (A1)--V 2.069954 3.104736 77 (B2)--V 2.072519 3.203730 78 (B1)--V 2.089763 2.872085 79 (B2)--V 2.116475 3.219898 80 (A2)--V 2.117537 2.876475 81 (A1)--V 2.152832 3.228646 82 (A1)--V 2.186093 3.296723 83 (B1)--V 2.203954 2.970462 84 (B2)--V 2.281850 3.355553 85 (A2)--V 2.363710 3.298344 86 (A1)--V 2.456453 3.442814 87 (B2)--V 2.481582 3.436767 88 (B1)--V 2.503355 3.432933 89 (A1)--V 2.520340 3.564109 90 (B1)--V 2.529957 3.128697 91 (B2)--V 2.536294 3.483246 92 (B1)--V 2.588122 3.342670 93 (B2)--V 2.592240 3.316471 94 (A2)--V 2.603360 3.310774 95 (A1)--V 2.666638 3.946212 96 (B2)--V 2.668376 3.774195 97 (A1)--V 2.676766 3.775295 98 (B1)--V 2.738986 3.473723 99 (B2)--V 2.748195 3.775906 100 (A2)--V 2.779160 3.589393 101 (A2)--V 2.810057 3.812791 102 (A1)--V 2.880503 3.957313 103 (B1)--V 2.919684 3.747004 104 (B2)--V 2.930747 4.241349 105 (B2)--V 3.133563 4.237296 106 (A1)--V 3.194317 4.505822 107 (A1)--V 3.242090 4.699561 108 (A1)--V 3.316775 4.544830 109 (B2)--V 3.414368 4.721840 110 (A1)--V 3.422674 4.843760 111 (B2)--V 3.509186 4.936170 112 (A1)--V 3.620275 5.378523 113 (B2)--V 3.662624 5.261439 114 (A1)--V 3.868189 7.270388 115 (A1)--V 4.075365 6.016817 116 (A1)--V 4.383814 10.061686 117 (B2)--V 4.417169 10.158333 118 (A1)--V 4.610981 10.126594 119 (B2)--V 4.681703 9.930715 120 (A1)--V 4.951377 10.038061 Total kinetic energy from orbitals= 2.169336061922D+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: boratabenzene MOs 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) 1.04973 0.00469 3 C 1 S Ryd( 3S) 0.00099 1.34726 4 C 1 S Ryd( 4S) 0.00002 4.55842 5 C 1 px Val( 2p) 1.09409 0.11695 6 C 1 px Ryd( 3p) 0.00077 0.85682 7 C 1 py Val( 2p) 1.28828 0.13835 8 C 1 py Ryd( 3p) 0.00476 1.33878 9 C 1 pz Val( 2p) 1.14504 0.16500 10 C 1 pz Ryd( 3p) 0.00336 1.00750 11 C 1 dxy Ryd( 3d) 0.00006 2.13394 12 C 1 dxz Ryd( 3d) 0.00039 2.16633 13 C 1 dyz Ryd( 3d) 0.00038 2.68960 14 C 1 dx2y2 Ryd( 3d) 0.00046 2.58965 15 C 1 dz2 Ryd( 3d) 0.00060 2.69294 16 C 2 S Cor( 1S) 1.99901 -9.79381 17 C 2 S Val( 2S) 1.04973 0.00469 18 C 2 S Ryd( 3S) 0.00099 1.34726 19 C 2 S Ryd( 4S) 0.00002 4.55842 20 C 2 px Val( 2p) 1.09409 0.11695 21 C 2 px Ryd( 3p) 0.00077 0.85682 22 C 2 py Val( 2p) 1.28828 0.13835 23 C 2 py Ryd( 3p) 0.00476 1.33878 24 C 2 pz Val( 2p) 1.14504 0.16500 25 C 2 pz Ryd( 3p) 0.00336 1.00750 26 C 2 dxy Ryd( 3d) 0.00006 2.13394 27 C 2 dxz Ryd( 3d) 0.00039 2.16633 28 C 2 dyz Ryd( 3d) 0.00038 2.68960 29 C 2 dx2y2 Ryd( 3d) 0.00046 2.58965 30 C 2 dz2 Ryd( 3d) 0.00060 2.69294 31 C 3 S Cor( 1S) 1.99910 -9.83436 32 C 3 S Val( 2S) 0.94984 0.04276 33 C 3 S Ryd( 3S) 0.00058 1.38017 34 C 3 S Ryd( 4S) 0.00004 4.23493 35 C 3 px Val( 2p) 1.04150 0.10335 36 C 3 px Ryd( 3p) 0.00091 0.81630 37 C 3 py Val( 2p) 1.12953 0.16052 38 C 3 py Ryd( 3p) 0.00524 1.14779 39 C 3 pz Val( 2p) 1.11631 0.16484 40 C 3 pz Ryd( 3p) 0.00454 1.01582 41 C 3 dxy Ryd( 3d) 0.00029 2.11515 42 C 3 dxz Ryd( 3d) 0.00065 2.14749 43 C 3 dyz Ryd( 3d) 0.00097 2.77001 44 C 3 dx2y2 Ryd( 3d) 0.00044 2.56100 45 C 3 dz2 Ryd( 3d) 0.00046 2.64601 46 C 4 S Cor( 1S) 1.99907 -9.82783 47 C 4 S Val( 2S) 0.94729 0.04222 48 C 4 S Ryd( 3S) 0.00059 1.30838 49 C 4 S Ryd( 4S) 0.00004 4.34154 50 C 4 px Val( 2p) 1.14588 0.09998 51 C 4 px Ryd( 3p) 0.00209 0.81847 52 C 4 py Val( 2p) 1.07118 0.16908 53 C 4 py Ryd( 3p) 0.00441 0.88763 54 C 4 pz Val( 2p) 1.16259 0.15611 55 C 4 pz Ryd( 3p) 0.00431 1.31008 56 C 4 dxy Ryd( 3d) 0.00052 2.15625 57 C 4 dxz Ryd( 3d) 0.00016 2.11153 58 C 4 dyz Ryd( 3d) 0.00057 2.64897 59 C 4 dx2y2 Ryd( 3d) 0.00039 2.59849 60 C 4 dz2 Ryd( 3d) 0.00075 2.71889 61 C 5 S Cor( 1S) 1.99910 -9.83436 62 C 5 S Val( 2S) 0.94984 0.04276 63 C 5 S Ryd( 3S) 0.00058 1.38017 64 C 5 S Ryd( 4S) 0.00004 4.23493 65 C 5 px Val( 2p) 1.04150 0.10335 66 C 5 px Ryd( 3p) 0.00091 0.81630 67 C 5 py Val( 2p) 1.12953 0.16052 68 C 5 py Ryd( 3p) 0.00524 1.14779 69 C 5 pz Val( 2p) 1.11631 0.16484 70 C 5 pz Ryd( 3p) 0.00454 1.01582 71 C 5 dxy Ryd( 3d) 0.00029 2.11515 72 C 5 dxz Ryd( 3d) 0.00065 2.14749 73 C 5 dyz Ryd( 3d) 0.00097 2.77001 74 C 5 dx2y2 Ryd( 3d) 0.00044 2.56100 75 C 5 dz2 Ryd( 3d) 0.00046 2.64601 76 H 6 S Val( 1S) 0.81402 0.26572 77 H 6 S Ryd( 2S) 0.00143 0.79854 78 H 6 px Ryd( 2p) 0.00019 2.42935 79 H 6 py Ryd( 2p) 0.00037 3.11522 80 H 6 pz Ryd( 2p) 0.00020 2.75369 81 H 7 S Val( 1S) 1.09588 0.20760 82 H 7 S Ryd( 2S) 0.00012 0.93807 83 H 7 px Ryd( 2p) 0.00004 2.43480 84 H 7 py Ryd( 2p) 0.00001 2.60787 85 H 7 pz Ryd( 2p) 0.00037 3.12604 86 H 8 S Val( 1S) 0.81402 0.26572 87 H 8 S Ryd( 2S) 0.00143 0.79854 88 H 8 px Ryd( 2p) 0.00019 2.42935 89 H 8 py Ryd( 2p) 0.00037 3.11522 90 H 8 pz Ryd( 2p) 0.00020 2.75369 91 H 9 S Val( 1S) 0.81832 0.24465 92 H 9 S Ryd( 2S) 0.00197 0.76078 93 H 9 px Ryd( 2p) 0.00017 2.41162 94 H 9 py Ryd( 2p) 0.00033 3.04795 95 H 9 pz Ryd( 2p) 0.00017 2.85357 96 H 10 S Val( 1S) 0.81237 0.24689 97 H 10 S Ryd( 2S) 0.00131 0.75062 98 H 10 px Ryd( 2p) 0.00021 2.41602 99 H 10 py Ryd( 2p) 0.00008 2.71346 100 H 10 pz Ryd( 2p) 0.00040 3.19821 101 H 11 S Val( 1S) 0.81832 0.24465 102 H 11 S Ryd( 2S) 0.00197 0.76078 103 H 11 px Ryd( 2p) 0.00017 2.41162 104 H 11 py Ryd( 2p) 0.00033 3.04795 105 H 11 pz Ryd( 2p) 0.00017 2.85357 106 B 12 S Cor( 1S) 1.99906 -6.36915 107 B 12 S Val( 2S) 0.67829 0.28723 108 B 12 S Ryd( 3S) 0.00040 1.21231 109 B 12 S Ryd( 4S) 0.00020 3.13985 110 B 12 px Val( 2p) 0.57076 0.23029 111 B 12 px Ryd( 3p) 0.00183 0.68193 112 B 12 py Val( 2p) 0.69915 0.36612 113 B 12 py Ryd( 3p) 0.00376 0.66672 114 B 12 pz Val( 2p) 0.83955 0.39679 115 B 12 pz Ryd( 3p) 0.00308 0.81565 116 B 12 dxy Ryd( 3d) 0.00022 1.75824 117 B 12 dxz Ryd( 3d) 0.00026 1.72024 118 B 12 dyz Ryd( 3d) 0.00082 2.22943 119 B 12 dx2y2 Ryd( 3d) 0.00036 2.08243 120 B 12 dz2 Ryd( 3d) 0.00067 2.32034 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.58792 1.99901 4.57713 0.01178 6.58792 C 2 -0.58792 1.99901 4.57713 0.01178 6.58792 C 3 -0.25042 1.99910 4.23719 0.01412 6.25042 C 4 -0.33984 1.99907 4.32693 0.01384 6.33984 C 5 -0.25042 1.99910 4.23719 0.01412 6.25042 H 6 0.18380 0.00000 0.81402 0.00218 0.81620 H 7 -0.09642 0.00000 1.09588 0.00054 1.09642 H 8 0.18380 0.00000 0.81402 0.00218 0.81620 H 9 0.17906 0.00000 0.81832 0.00262 0.82094 H 10 0.18564 0.00000 0.81237 0.00200 0.81436 H 11 0.17906 0.00000 0.81832 0.00262 0.82094 B 12 0.20160 1.99906 2.78774 0.01160 4.79840 ======================================================================= * Total * -1.00000 11.99436 29.91625 0.08939 42.00000 Natural Population -------------------------------------------------------- Core 11.99436 ( 99.9530% of 12) Valence 29.91625 ( 99.7208% of 30) Natural Minimal Basis 41.91061 ( 99.7872% of 42) Natural Rydberg Basis 0.08939 ( 0.2128% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.05)2p( 3.53)3p( 0.01) C 2 [core]2S( 1.05)2p( 3.53)3p( 0.01) C 3 [core]2S( 0.95)2p( 3.29)3p( 0.01) C 4 [core]2S( 0.95)2p( 3.38)3p( 0.01) C 5 [core]2S( 0.95)2p( 3.29)3p( 0.01) H 6 1S( 0.81) H 7 1S( 1.10) H 8 1S( 0.81) H 9 1S( 0.82) H 10 1S( 0.81) H 11 1S( 0.82) 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 39.10591 2.89409 6 12 0 3 3 3 0.49 2(2) 1.90 39.10591 2.89409 6 12 0 3 3 3 0.49 3(1) 1.80 39.10591 2.89409 6 12 0 3 3 3 0.49 4(2) 1.80 39.10591 2.89409 6 12 0 3 3 3 0.49 5(1) 1.70 40.37187 1.62813 6 14 0 1 1 3 0.49 6(2) 1.70 40.45419 1.54581 6 14 0 1 1 3 0.40 7(3) 1.70 40.37187 1.62813 6 14 0 1 1 3 0.49 8(4) 1.70 40.37187 1.62813 6 14 0 1 1 3 0.49 9(5) 1.70 40.45419 1.54581 6 14 0 1 1 3 0.40 10(1) 1.60 40.45419 1.54581 6 14 0 1 1 3 0.40 11(2) 1.60 40.37187 1.62813 6 14 0 1 1 3 0.49 12(3) 1.60 40.37187 1.62813 6 14 0 1 1 3 0.49 13(4) 1.60 40.45419 1.54581 6 14 0 1 1 3 0.40 14(1) 1.50 40.45419 1.54581 6 14 0 1 1 3 0.40 15(2) 1.50 40.37187 1.62813 6 14 0 1 1 3 0.49 16(3) 1.50 40.37187 1.62813 6 14 0 1 1 3 0.49 17(4) 1.50 40.45419 1.54581 6 14 0 1 1 3 0.40 18(1) 1.70 40.45419 1.54581 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 28.45981 ( 94.866% of 30) ================== ============================ Total Lewis 40.45419 ( 96.319% of 42) ----------------------------------------------------- Valence non-Lewis 1.48660 ( 3.540% of 42) Rydberg non-Lewis 0.05921 ( 0.141% of 42) ================== ============================ Total non-Lewis 1.54581 ( 3.681% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98270) BD ( 1) C 1 - C 5 ( 49.23%) 0.7017* C 1 s( 32.49%)p 2.08( 67.46%)d 0.00( 0.05%) 0.0000 0.5697 -0.0200 0.0010 0.0000 0.0000 -0.0026 0.0269 0.8202 0.0353 0.0000 0.0000 0.0006 -0.0020 0.0212 ( 50.77%) 0.7125* C 5 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 0.0574 0.0311 -0.7869 -0.0164 0.0000 0.0000 -0.0020 -0.0010 0.0179 2. (1.76864) BD ( 2) C 1 - C 5 ( 51.87%) 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 ( 48.13%) 0.6938* C 5 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. (1.98420) BD ( 1) C 1 - H 6 ( 59.41%) 0.7708* C 1 s( 25.38%)p 2.94( 74.57%)d 0.00( 0.05%) 0.0003 -0.5038 0.0051 0.0025 0.0000 0.0000 -0.7907 0.0003 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 0.0192 -0.0100 4. (1.96996) BD ( 1) C 1 - B 12 ( 66.70%) 0.8167* C 1 s( 42.04%)p 1.38( 57.96%)d 0.00( 0.01%) 0.0000 -0.6482 -0.0158 -0.0012 0.0000 0.0000 0.6116 -0.0293 0.4523 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. (1.98270) BD ( 1) C 2 - C 3 ( 49.23%) 0.7017* C 2 s( 32.49%)p 2.08( 67.46%)d 0.00( 0.05%) 0.0000 0.5697 -0.0200 0.0010 0.0000 0.0000 0.0026 -0.0269 0.8202 0.0353 0.0000 0.0000 -0.0006 -0.0020 0.0212 ( 50.77%) 0.7125* C 3 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 -0.0574 -0.0311 -0.7869 -0.0164 0.0000 0.0000 0.0020 -0.0010 0.0179 6. (1.76864) BD ( 2) C 2 - C 3 ( 51.87%) 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 0.9998 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0016 0.0185 0.0000 0.0000 0.0000 ( 48.13%) 0.6938* C 3 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 7. (1.98420) BD ( 1) C 2 - H 8 ( 59.41%) 0.7708* C 2 s( 25.38%)p 2.94( 74.57%)d 0.00( 0.05%) 0.0003 -0.5038 0.0051 0.0025 0.0000 0.0000 0.7907 -0.0003 0.3470 0.0088 0.0000 0.0000 -0.0111 0.0178 0.0070 ( 40.59%) 0.6371* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0005 0.0000 -0.0192 -0.0100 8. (1.96996) BD ( 1) C 2 - B 12 ( 66.70%) 0.8167* C 2 s( 42.04%)p 1.38( 57.96%)d 0.00( 0.01%) 0.0000 0.6482 0.0158 0.0012 0.0000 0.0000 0.6116 -0.0293 -0.4523 -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 9. (1.97970) BD ( 1) C 3 - C 4 ( 49.96%) 0.7068* C 3 s( 35.50%)p 1.82( 64.46%)d 0.00( 0.04%) -0.0001 0.5958 -0.0075 0.0006 0.0000 0.0000 0.6875 0.0034 0.4134 0.0325 0.0000 0.0000 0.0146 -0.0133 -0.0016 ( 50.04%) 0.7074* C 4 s( 35.88%)p 1.79( 64.09%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 0.0000 0.0000 -0.7062 -0.0327 -0.3753 0.0141 0.0000 0.0000 0.0137 -0.0131 -0.0014 10. (1.98570) BD ( 1) C 3 - H 9 ( 59.32%) 0.7702* C 3 s( 26.88%)p 2.72( 73.08%)d 0.00( 0.05%) 0.0003 -0.5182 -0.0133 0.0012 0.0000 0.0000 0.7228 -0.0089 -0.4562 0.0100 0.0000 0.0000 0.0177 0.0131 0.0004 ( 40.68%) 0.6378* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0026 0.0000 -0.0187 0.0116 11. (1.97970) BD ( 1) C 4 - C 5 ( 50.04%) 0.7074* C 4 s( 35.88%)p 1.79( 64.09%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 0.0000 0.0000 0.7062 0.0327 -0.3753 0.0141 0.0000 0.0000 -0.0137 -0.0131 -0.0014 ( 49.96%) 0.7068* C 5 s( 35.50%)p 1.82( 64.46%)d 0.00( 0.04%) -0.0001 0.5958 -0.0075 0.0006 0.0000 0.0000 -0.6875 -0.0034 0.4134 0.0325 0.0000 0.0000 -0.0146 -0.0133 -0.0016 12. (1.98507) BD ( 1) C 4 - H 10 ( 59.44%) 0.7710* C 4 s( 28.22%)p 2.54( 71.74%)d 0.00( 0.04%) -0.0004 0.5311 0.0116 -0.0020 0.0000 0.0000 0.0000 0.0000 0.8469 -0.0076 0.0000 0.0000 0.0000 -0.0006 0.0210 ( 40.56%) 0.6369* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0011 0.0000 0.0000 -0.0217 13. (1.98570) BD ( 1) C 5 - H 11 ( 59.32%) 0.7702* C 5 s( 26.88%)p 2.72( 73.08%)d 0.00( 0.05%) -0.0003 0.5182 0.0133 -0.0012 0.0000 0.0000 0.7228 -0.0089 0.4562 -0.0100 0.0000 0.0000 0.0177 -0.0131 -0.0004 ( 40.68%) 0.6378* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0026 0.0000 -0.0187 -0.0116 14. (1.98604) BD ( 1) H 7 - B 12 ( 55.09%) 0.7422* H 7 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( 33.16%)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 0.0017 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 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99902) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99910) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99907) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99910) CR ( 1) C 5 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 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. (1.14688) LP ( 1) C 4 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. (0.57262) 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 0.0200 0.0000 0.0000 0.0000 23. (0.00345) RY*( 1) C 1 s( 0.48%)p99.99( 94.04%)d11.35( 5.48%) 0.0000 -0.0331 0.0610 0.0030 0.0000 0.0000 0.0221 0.9658 -0.0123 0.0831 0.0000 0.0000 0.2205 0.0524 0.0587 24. (0.00206) RY*( 2) C 1 s( 1.83%)p52.14( 95.27%)d 1.59( 2.90%) 0.0000 0.0086 0.1315 -0.0302 0.0000 0.0000 0.0033 0.0498 0.0342 -0.9742 0.0000 0.0000 0.0598 0.0843 0.1354 25. (0.00089) RY*( 3) C 1 s( 0.00%)p 1.00( 70.06%)d 0.43( 29.94%) 0.0000 0.0000 0.0000 0.0000 -0.0052 0.8370 0.0000 0.0000 0.0000 0.0000 0.1120 0.5356 0.0000 0.0000 0.0000 26. (0.00017) RY*( 4) C 1 s( 88.52%)p 0.01( 0.64%)d 0.12( 10.84%) 0.0000 0.0008 0.9310 -0.1360 0.0000 0.0000 0.0072 -0.0037 0.0234 0.0763 0.0000 0.0000 -0.1678 -0.2190 -0.1795 27. (0.00006) RY*( 5) C 1 s( 0.00%)p 1.00( 15.96%)d 5.26( 84.04%) 28. (0.00006) RY*( 6) C 1 s( 1.03%)p 1.45( 1.50%)d94.38( 97.47%) 29. (0.00001) RY*( 7) C 1 s( 3.51%)p 0.32( 1.14%)d27.17( 95.35%) 30. (0.00001) RY*( 8) C 1 s( 4.95%)p 1.49( 7.38%)d17.71( 87.67%) 31. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 14.02%)d 6.13( 85.98%) 32. (0.00001) RY*(10) C 1 s( 99.77%)p 0.00( 0.04%)d 0.00( 0.19%) 33. (0.00345) RY*( 1) C 2 s( 0.48%)p99.99( 94.04%)d11.35( 5.48%) 0.0000 -0.0331 0.0610 0.0030 0.0000 0.0000 -0.0221 -0.9658 -0.0123 0.0831 0.0000 0.0000 -0.2205 0.0524 0.0587 34. (0.00206) RY*( 2) C 2 s( 1.83%)p52.14( 95.27%)d 1.59( 2.90%) 0.0000 0.0086 0.1315 -0.0302 0.0000 0.0000 -0.0033 -0.0498 0.0342 -0.9742 0.0000 0.0000 -0.0598 0.0843 0.1354 35. (0.00089) RY*( 3) C 2 s( 0.00%)p 1.00( 70.06%)d 0.43( 29.94%) 0.0000 0.0000 0.0000 0.0000 -0.0052 0.8370 0.0000 0.0000 0.0000 0.0000 -0.1120 0.5356 0.0000 0.0000 0.0000 36. (0.00017) RY*( 4) C 2 s( 88.52%)p 0.01( 0.64%)d 0.12( 10.84%) 0.0000 0.0008 0.9310 -0.1360 0.0000 0.0000 -0.0072 0.0037 0.0234 0.0763 0.0000 0.0000 0.1678 -0.2190 -0.1795 37. (0.00006) RY*( 5) C 2 s( 0.00%)p 1.00( 15.96%)d 5.26( 84.04%) 38. (0.00006) RY*( 6) C 2 s( 1.03%)p 1.45( 1.50%)d94.38( 97.47%) 39. (0.00001) RY*( 7) C 2 s( 3.51%)p 0.32( 1.14%)d27.17( 95.35%) 40. (0.00001) RY*( 8) C 2 s( 4.95%)p 1.49( 7.38%)d17.71( 87.67%) 41. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 14.02%)d 6.13( 85.98%) 42. (0.00001) RY*(10) C 2 s( 99.77%)p 0.00( 0.04%)d 0.00( 0.19%) 43. (0.00520) RY*( 1) C 3 s( 0.02%)p99.99( 91.92%)d99.99( 8.06%) 0.0000 0.0121 -0.0064 -0.0078 0.0000 0.0000 0.0190 0.8879 -0.0213 -0.3604 0.0000 0.0000 -0.2691 -0.0751 -0.0501 44. (0.00313) RY*( 2) C 3 s( 0.17%)p99.99( 97.82%)d11.51( 2.00%) 0.0000 0.0010 0.0405 -0.0099 0.0000 0.0000 -0.0253 0.3689 -0.0292 0.9169 0.0000 0.0000 -0.0510 0.0681 0.1131 45. (0.00097) RY*( 3) C 3 s( 0.00%)p 1.00( 2.46%)d39.70( 97.54%) 0.0000 0.0000 0.0000 0.0000 0.0166 0.1559 0.0000 0.0000 0.0000 0.0000 0.4822 0.8619 0.0000 0.0000 0.0000 46. (0.00045) RY*( 4) C 3 s( 0.00%)p 1.00( 87.17%)d 0.15( 12.83%) 0.0000 0.0000 0.0000 0.0000 0.0144 0.9335 0.0000 0.0000 0.0000 0.0000 0.2128 -0.2882 0.0000 0.0000 0.0000 47. (0.00030) RY*( 5) C 3 s( 86.24%)p 0.01( 1.02%)d 0.15( 12.74%) 0.0000 0.0021 0.9225 0.1071 0.0000 0.0000 0.0215 -0.0861 -0.0025 -0.0479 0.0000 0.0000 -0.3038 0.1233 0.1410 48. (0.00013) RY*( 6) C 3 s( 11.11%)p 0.19( 2.09%)d 7.82( 86.81%) 0.0000 0.0035 0.3305 0.0427 0.0000 0.0000 -0.0101 0.1203 -0.0206 0.0766 0.0000 0.0000 0.5100 -0.3307 -0.7062 49. (0.00005) RY*( 7) C 3 s( 64.80%)p 0.00( 0.02%)d 0.54( 35.18%) 50. (0.00001) RY*( 8) C 3 s( 7.10%)p 0.88( 6.22%)d12.21( 86.68%) 51. (0.00001) RY*( 9) C 3 s( 30.57%)p 0.03( 1.02%)d 2.24( 68.42%) 52. (0.00000) RY*(10) C 3 s( 0.00%)p 1.00( 10.41%)d 8.61( 89.59%) 53. (0.00435) RY*( 1) C 4 s( 0.02%)p99.99( 93.02%)d99.99( 6.96%) 0.0000 0.0117 -0.0033 0.0032 0.0000 0.0000 0.0000 0.0000 -0.0219 -0.9642 0.0000 0.0000 0.0000 0.1017 0.2435 54. (0.00250) RY*( 2) C 4 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 0.9879 0.0000 0.0000 0.0000 0.0000 0.1488 0.0000 0.0000 55. (0.00126) RY*( 3) C 4 s( 0.00%)p 1.00( 93.95%)d 0.06( 6.05%) 0.0000 0.0000 0.0000 0.0000 0.0252 0.9689 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2460 0.0000 0.0000 0.0000 56. (0.00052) RY*( 4) C 4 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 57. (0.00036) RY*( 5) C 4 s( 98.76%)p 0.00( 0.10%)d 0.01( 1.15%) 0.0000 0.0014 0.9864 0.1205 0.0000 0.0000 0.0000 0.0000 -0.0165 0.0262 0.0000 0.0000 0.0000 0.0215 0.1049 58. (0.00012) RY*( 6) C 4 s( 0.00%)p 1.00( 2.25%)d43.41( 97.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0261 -0.1478 0.0000 0.0000 0.0000 0.0000 0.9887 0.0000 0.0000 59. (0.00005) RY*( 7) C 4 s( 58.41%)p 0.00( 0.07%)d 0.71( 41.52%) 60. (0.00001) RY*( 8) C 4 s( 39.94%)p 0.02( 0.62%)d 1.49( 59.44%) 61. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 6.06%)d15.50( 93.94%) 62. (0.00001) RY*(10) C 4 s( 2.91%)p 2.15( 6.25%)d31.27( 90.85%) 63. (0.00520) RY*( 1) C 5 s( 0.02%)p99.99( 91.92%)d99.99( 8.06%) 0.0000 0.0121 -0.0064 -0.0078 0.0000 0.0000 -0.0190 -0.8879 -0.0213 -0.3604 0.0000 0.0000 0.2691 -0.0751 -0.0501 64. (0.00313) RY*( 2) C 5 s( 0.17%)p99.99( 97.82%)d11.51( 2.00%) 0.0000 0.0010 0.0405 -0.0099 0.0000 0.0000 0.0253 -0.3689 -0.0292 0.9169 0.0000 0.0000 0.0510 0.0681 0.1131 65. (0.00097) RY*( 3) C 5 s( 0.00%)p 1.00( 2.46%)d39.70( 97.54%) 0.0000 0.0000 0.0000 0.0000 0.0166 0.1559 0.0000 0.0000 0.0000 0.0000 -0.4822 0.8619 0.0000 0.0000 0.0000 66. (0.00045) RY*( 4) C 5 s( 0.00%)p 1.00( 87.17%)d 0.15( 12.83%) 0.0000 0.0000 0.0000 0.0000 0.0144 0.9335 0.0000 0.0000 0.0000 0.0000 -0.2128 -0.2882 0.0000 0.0000 0.0000 67. (0.00030) RY*( 5) C 5 s( 86.24%)p 0.01( 1.02%)d 0.15( 12.74%) 0.0000 0.0021 0.9225 0.1071 0.0000 0.0000 -0.0215 0.0861 -0.0025 -0.0479 0.0000 0.0000 0.3038 0.1233 0.1410 68. (0.00013) RY*( 6) C 5 s( 11.11%)p 0.19( 2.09%)d 7.82( 86.81%) 0.0000 0.0035 0.3305 0.0427 0.0000 0.0000 0.0101 -0.1203 -0.0206 0.0766 0.0000 0.0000 -0.5100 -0.3307 -0.7062 69. (0.00005) RY*( 7) C 5 s( 64.80%)p 0.00( 0.02%)d 0.54( 35.18%) 70. (0.00001) RY*( 8) C 5 s( 7.10%)p 0.88( 6.22%)d12.21( 86.68%) 71. (0.00001) RY*( 9) C 5 s( 30.57%)p 0.03( 1.02%)d 2.24( 68.42%) 72. (0.00000) RY*(10) C 5 s( 0.00%)p 1.00( 10.41%)d 8.61( 89.59%) 73. (0.00144) RY*( 1) H 6 s( 99.28%)p 0.01( 0.72%) -0.0017 0.9964 0.0000 -0.0789 -0.0313 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( 0.43%)p99.99( 99.57%) 0.0006 0.0658 0.0000 0.4854 0.8718 76. (0.00001) RY*( 4) H 6 s( 0.33%)p99.99( 99.67%) 77. (0.00012) RY*( 1) H 7 s( 99.91%)p 0.00( 0.09%) -0.0007 0.9995 0.0000 0.0000 0.0307 78. (0.00004) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 79. (0.00001) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 80. (0.00001) RY*( 4) H 7 s( 0.13%)p99.99( 99.87%) 81. (0.00144) RY*( 1) H 8 s( 99.28%)p 0.01( 0.72%) -0.0017 0.9964 0.0000 0.0789 -0.0313 82. (0.00019) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 83. (0.00016) RY*( 3) H 8 s( 0.43%)p99.99( 99.57%) 0.0006 0.0658 0.0000 -0.4854 0.8718 84. (0.00001) RY*( 4) H 8 s( 0.33%)p99.99( 99.67%) 85. (0.00197) RY*( 1) H 9 s( 99.98%)p 0.00( 0.02%) -0.0029 0.9999 0.0000 0.0038 -0.0144 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%)p 1.00( 99.99%) 88. (0.00001) RY*( 4) H 9 s( 0.06%)p99.99( 99.94%) 89. (0.00131) RY*( 1) H 10 s( 99.96%)p 0.00( 0.04%) -0.0015 0.9998 0.0000 0.0000 -0.0207 90. (0.00021) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 91. (0.00008) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 92. (0.00001) RY*( 4) H 10 s( 0.09%)p99.99( 99.91%) 93. (0.00197) RY*( 1) H 11 s( 99.98%)p 0.00( 0.02%) -0.0029 0.9999 0.0000 -0.0038 -0.0144 94. (0.00017) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 95. (0.00007) RY*( 3) H 11 s( 0.01%)p 1.00( 99.99%) 96. (0.00001) RY*( 4) H 11 s( 0.06%)p99.99( 99.94%) 97. (0.00331) RY*( 1) B 12 s( 3.33%)p27.21( 90.56%)d 1.84( 6.11%) 0.0000 -0.0078 0.1735 0.0557 0.0000 0.0000 0.0000 0.0000 -0.0132 -0.9515 0.0000 0.0000 0.0000 -0.0898 -0.2304 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 -0.0598 0.0000 0.0000 99. (0.00025) RY*( 3) B 12 s( 93.39%)p 0.02( 1.65%)d 0.05( 4.96%) 0.0000 0.0027 0.9121 0.3194 0.0000 0.0000 0.0000 0.0000 0.0133 0.1278 0.0000 0.0000 0.0000 0.1149 0.1907 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 0.0420 0.9250 0.0000 0.0000 0.0000 0.0000 0.0000 0.3776 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( 94.15%)p 0.00( 0.02%)d 0.06( 5.83%) 0.0000 0.0024 -0.3185 0.9166 0.0000 0.0000 0.0000 0.0000 -0.0113 0.0103 0.0000 0.0000 0.0000 0.1982 -0.1377 103. (0.00008) RY*( 7) B 12 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 104. (0.00001) RY*( 8) B 12 s( 4.89%)p 0.25( 1.24%)d19.18( 93.86%) 105. (0.00001) RY*( 9) B 12 s( 4.27%)p 1.54( 6.59%)d20.86( 89.13%) 106. (0.00000) RY*(10) B 12 s( 0.00%)p 1.00( 14.30%)d 6.00( 85.70%) 107. (0.01822) BD*( 1) C 1 - C 5 ( 50.77%) 0.7125* C 1 s( 32.49%)p 2.08( 67.46%)d 0.00( 0.05%) 0.0000 0.5697 -0.0200 0.0010 0.0000 0.0000 -0.0026 0.0269 0.8202 0.0353 0.0000 0.0000 0.0006 -0.0020 0.0212 ( 49.23%) -0.7017* C 5 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 0.0574 0.0311 -0.7869 -0.0164 0.0000 0.0000 -0.0020 -0.0010 0.0179 108. (0.36765) BD*( 2) C 1 - C 5 ( 48.13%) 0.6938* 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 ( 51.87%) -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 -0.9996 0.0213 0.0000 0.0000 0.0000 0.0000 0.0031 0.0171 0.0000 0.0000 0.0000 109. (0.01521) BD*( 1) C 1 - H 6 ( 40.59%) 0.6371* C 1 s( 25.38%)p 2.94( 74.57%)d 0.00( 0.05%) -0.0003 0.5038 -0.0051 -0.0025 0.0000 0.0000 0.7907 -0.0003 -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 -0.0192 0.0100 110. (0.01031) BD*( 1) C 1 - B 12 ( 33.30%) 0.5771* C 1 s( 42.04%)p 1.38( 57.96%)d 0.00( 0.01%) 0.0000 0.6482 0.0158 0.0012 0.0000 0.0000 -0.6116 0.0293 -0.4523 -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. (0.01822) BD*( 1) C 2 - C 3 ( 50.77%) 0.7125* C 2 s( 32.49%)p 2.08( 67.46%)d 0.00( 0.05%) 0.0000 0.5697 -0.0200 0.0010 0.0000 0.0000 0.0026 -0.0269 0.8202 0.0353 0.0000 0.0000 -0.0006 -0.0020 0.0212 ( 49.23%) -0.7017* C 3 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 -0.0574 -0.0311 -0.7869 -0.0164 0.0000 0.0000 0.0020 -0.0010 0.0179 112. (0.36765) BD*( 2) C 2 - C 3 ( 48.13%) 0.6938* C 2 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 ( 51.87%) -0.7202* C 3 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 113. (0.01521) BD*( 1) C 2 - H 8 ( 40.59%) 0.6371* C 2 s( 25.38%)p 2.94( 74.57%)d 0.00( 0.05%) -0.0003 0.5038 -0.0051 -0.0025 0.0000 0.0000 -0.7907 0.0003 -0.3470 -0.0088 0.0000 0.0000 0.0111 -0.0178 -0.0070 ( 59.41%) -0.7708* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0005 0.0000 0.0192 0.0100 114. (0.01031) BD*( 1) C 2 - B 12 ( 33.30%) 0.5771* C 2 s( 42.04%)p 1.38( 57.96%)d 0.00( 0.01%) 0.0000 -0.6482 -0.0158 -0.0012 0.0000 0.0000 -0.6116 0.0293 0.4523 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 115. (0.01838) BD*( 1) C 3 - C 4 ( 50.04%) 0.7074* C 3 s( 35.50%)p 1.82( 64.46%)d 0.00( 0.04%) -0.0001 0.5958 -0.0075 0.0006 0.0000 0.0000 0.6875 0.0034 0.4134 0.0325 0.0000 0.0000 0.0146 -0.0133 -0.0016 ( 49.96%) -0.7068* C 4 s( 35.88%)p 1.79( 64.09%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 0.0000 0.0000 -0.7062 -0.0327 -0.3753 0.0141 0.0000 0.0000 0.0137 -0.0131 -0.0014 116. (0.01839) BD*( 1) C 3 - H 9 ( 40.68%) 0.6378* C 3 s( 26.88%)p 2.72( 73.08%)d 0.00( 0.05%) -0.0003 0.5182 0.0133 -0.0012 0.0000 0.0000 -0.7228 0.0089 0.4562 -0.0100 0.0000 0.0000 -0.0177 -0.0131 -0.0004 ( 59.32%) -0.7702* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0026 0.0000 0.0187 -0.0116 117. (0.01838) BD*( 1) C 4 - C 5 ( 49.96%) 0.7068* C 4 s( 35.88%)p 1.79( 64.09%)d 0.00( 0.04%) 0.0001 -0.5989 0.0072 -0.0010 0.0000 0.0000 -0.7062 -0.0327 0.3753 -0.0141 0.0000 0.0000 0.0137 0.0131 0.0014 ( 50.04%) -0.7074* C 5 s( 35.50%)p 1.82( 64.46%)d 0.00( 0.04%) 0.0001 -0.5958 0.0075 -0.0006 0.0000 0.0000 0.6875 0.0034 -0.4134 -0.0325 0.0000 0.0000 0.0146 0.0133 0.0016 118. (0.01273) BD*( 1) C 4 - H 10 ( 40.56%) 0.6369* C 4 s( 28.22%)p 2.54( 71.74%)d 0.00( 0.04%) 0.0004 -0.5311 -0.0116 0.0020 0.0000 0.0000 0.0000 0.0000 -0.8469 0.0076 0.0000 0.0000 0.0000 0.0006 -0.0210 ( 59.44%) -0.7710* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0011 0.0000 0.0000 0.0217 119. (0.01839) BD*( 1) C 5 - H 11 ( 40.68%) 0.6378* C 5 s( 26.88%)p 2.72( 73.08%)d 0.00( 0.05%) 0.0003 -0.5182 -0.0133 0.0012 0.0000 0.0000 -0.7228 0.0089 -0.4562 0.0100 0.0000 0.0000 -0.0177 0.0131 0.0004 ( 59.32%) -0.7702* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0026 0.0000 0.0187 0.0116 120. (0.00490) BD*( 1) H 7 - B 12 ( 44.91%) 0.6702* H 7 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( 33.16%)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 -0.0017 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 5 2.4 270.0 1.6 90.0 4.0 173.7 90.0 3.9 2. BD ( 2) C 1 - C 5 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 2.4 90.0 1.6 270.0 4.0 173.7 270.0 3.9 6. BD ( 2) C 2 - C 3 2.4 90.0 90.0 0.0 90.0 90.0 0.0 90.0 8. BD ( 1) C 2 - B 12 122.4 90.0 128.4 90.0 5.9 61.9 270.0 4.4 9. BD ( 1) C 3 - C 4 60.2 90.0 57.2 90.0 3.1 116.1 270.0 3.7 11. BD ( 1) C 4 - C 5 119.8 90.0 116.1 90.0 3.7 57.2 270.0 3.1 21. LP ( 1) C 4 -- -- 90.0 0.0 -- -- -- -- 22. LP*( 1) B 12 -- -- 90.0 0.0 -- -- -- -- 108. BD*( 2) C 1 - C 5 2.4 270.0 90.0 0.0 90.0 90.0 0.0 90.0 112. BD*( 2) C 2 - C 3 2.4 90.0 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 5 / 53. RY*( 1) C 4 0.64 1.92 0.031 1. BD ( 1) C 1 - C 5 / 54. RY*( 2) C 4 1.30 1.38 0.038 1. BD ( 1) C 1 - C 5 / 98. RY*( 2) B 12 0.81 1.11 0.027 1. BD ( 1) C 1 - C 5 /109. BD*( 1) C 1 - H 6 0.88 1.12 0.028 1. BD ( 1) C 1 - C 5 /110. BD*( 1) C 1 - B 12 3.47 1.21 0.058 1. BD ( 1) C 1 - C 5 /117. BD*( 1) C 4 - C 5 3.32 1.25 0.057 1. BD ( 1) C 1 - C 5 /118. BD*( 1) C 4 - H 10 2.33 1.11 0.045 1. BD ( 1) C 1 - C 5 /119. BD*( 1) C 5 - H 11 1.32 1.11 0.034 1. BD ( 1) C 1 - C 5 /120. BD*( 1) H 7 - B 12 1.12 1.16 0.032 2. BD ( 2) C 1 - C 5 / 21. LP ( 1) C 4 37.21 0.13 0.083 2. BD ( 2) C 1 - C 5 / 22. LP*( 1) B 12 24.27 0.25 0.077 2. BD ( 2) C 1 - C 5 / 55. RY*( 3) C 4 1.40 0.91 0.034 2. BD ( 2) C 1 - C 5 /100. RY*( 4) B 12 0.87 0.85 0.026 2. BD ( 2) C 1 - C 5 /108. BD*( 2) C 1 - C 5 0.70 0.28 0.013 3. BD ( 1) C 1 - H 6 / 63. RY*( 1) C 5 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 5 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 /114. BD*( 1) C 2 - B 12 0.94 1.03 0.028 3. BD ( 1) C 1 - H 6 /117. BD*( 1) C 4 - C 5 4.47 1.07 0.062 4. BD ( 1) C 1 - B 12 / 34. RY*( 2) C 2 0.83 1.39 0.031 4. BD ( 1) C 1 - B 12 / 63. RY*( 1) C 5 1.19 1.74 0.041 4. BD ( 1) C 1 - B 12 / 64. RY*( 2) C 5 1.20 1.25 0.035 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 5 4.66 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 /113. BD*( 1) C 2 - H 8 3.12 0.98 0.050 4. BD ( 1) C 1 - B 12 /114. BD*( 1) C 2 - B 12 0.57 1.06 0.022 4. BD ( 1) C 1 - B 12 /119. BD*( 1) C 5 - H 11 4.26 0.96 0.057 5. BD ( 1) C 2 - C 3 / 53. RY*( 1) C 4 0.64 1.92 0.031 5. BD ( 1) C 2 - C 3 / 54. RY*( 2) C 4 1.30 1.38 0.038 5. BD ( 1) C 2 - C 3 / 98. RY*( 2) B 12 0.81 1.11 0.027 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 2 - H 8 0.88 1.12 0.028 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 2 - B 12 3.47 1.21 0.058 5. BD ( 1) C 2 - C 3 /115. BD*( 1) C 3 - C 4 3.32 1.25 0.057 5. BD ( 1) C 2 - C 3 /116. BD*( 1) C 3 - H 9 1.32 1.11 0.034 5. BD ( 1) C 2 - C 3 /118. BD*( 1) C 4 - H 10 2.33 1.11 0.045 5. BD ( 1) C 2 - C 3 /120. BD*( 1) H 7 - B 12 1.12 1.16 0.032 6. BD ( 2) C 2 - C 3 / 21. LP ( 1) C 4 37.21 0.13 0.083 6. BD ( 2) C 2 - C 3 / 22. LP*( 1) B 12 24.27 0.25 0.077 6. BD ( 2) C 2 - C 3 / 55. RY*( 3) C 4 1.40 0.91 0.034 6. BD ( 2) C 2 - C 3 /100. RY*( 4) B 12 0.87 0.85 0.026 6. BD ( 2) C 2 - C 3 /112. BD*( 2) C 2 - C 3 0.70 0.28 0.013 7. BD ( 1) C 2 - H 8 / 43. RY*( 1) C 3 1.07 1.71 0.038 7. BD ( 1) C 2 - H 8 / 97. RY*( 1) B 12 0.54 1.20 0.023 7. BD ( 1) C 2 - H 8 /110. BD*( 1) C 1 - B 12 0.94 1.03 0.028 7. BD ( 1) C 2 - H 8 /111. BD*( 1) C 2 - C 3 0.51 1.09 0.021 7. BD ( 1) C 2 - H 8 /114. BD*( 1) C 2 - B 12 1.32 1.03 0.033 7. BD ( 1) C 2 - H 8 /115. BD*( 1) C 3 - C 4 4.47 1.07 0.062 8. BD ( 1) C 2 - B 12 / 24. RY*( 2) C 1 0.83 1.39 0.031 8. BD ( 1) C 2 - B 12 / 43. RY*( 1) C 3 1.19 1.74 0.041 8. BD ( 1) C 2 - B 12 / 44. RY*( 2) C 3 1.20 1.25 0.035 8. BD ( 1) C 2 - B 12 / 81. RY*( 1) H 8 0.86 1.15 0.028 8. BD ( 1) C 2 - B 12 /109. BD*( 1) C 1 - H 6 3.12 0.98 0.050 8. BD ( 1) C 2 - B 12 /110. BD*( 1) C 1 - B 12 0.57 1.06 0.022 8. BD ( 1) C 2 - B 12 /111. BD*( 1) C 2 - C 3 4.66 1.12 0.065 8. BD ( 1) C 2 - B 12 /113. BD*( 1) C 2 - H 8 1.94 0.98 0.039 8. BD ( 1) C 2 - B 12 /116. BD*( 1) C 3 - H 9 4.26 0.96 0.057 9. BD ( 1) C 3 - C 4 / 33. RY*( 1) C 2 1.40 1.94 0.047 9. BD ( 1) C 3 - C 4 / 64. RY*( 2) C 5 1.77 1.40 0.045 9. BD ( 1) C 3 - C 4 /111. BD*( 1) C 2 - C 3 3.21 1.27 0.057 9. BD ( 1) C 3 - C 4 /113. BD*( 1) C 2 - H 8 1.97 1.13 0.042 9. BD ( 1) C 3 - C 4 /116. BD*( 1) C 3 - H 9 0.88 1.11 0.028 9. BD ( 1) C 3 - C 4 /117. BD*( 1) C 4 - C 5 2.89 1.25 0.054 9. BD ( 1) C 3 - C 4 /118. BD*( 1) C 4 - H 10 1.18 1.12 0.032 9. BD ( 1) C 3 - C 4 /119. BD*( 1) C 5 - H 11 2.23 1.11 0.044 10. BD ( 1) C 3 - H 9 / 33. RY*( 1) C 2 0.90 1.78 0.036 10. BD ( 1) C 3 - H 9 / 53. RY*( 1) C 4 1.04 1.77 0.038 10. BD ( 1) C 3 - H 9 /111. BD*( 1) C 2 - C 3 0.61 1.12 0.023 10. BD ( 1) C 3 - H 9 /114. BD*( 1) C 2 - B 12 2.74 1.06 0.048 10. BD ( 1) C 3 - H 9 /117. BD*( 1) C 4 - C 5 3.68 1.09 0.057 11. BD ( 1) C 4 - C 5 / 23. RY*( 1) C 1 1.40 1.94 0.047 11. BD ( 1) C 4 - C 5 / 44. RY*( 2) C 3 1.77 1.40 0.045 11. BD ( 1) C 4 - C 5 /107. BD*( 1) C 1 - C 5 3.21 1.27 0.057 11. BD ( 1) C 4 - C 5 /109. BD*( 1) C 1 - H 6 1.97 1.13 0.042 11. BD ( 1) C 4 - C 5 /115. BD*( 1) C 3 - C 4 2.89 1.25 0.054 11. BD ( 1) C 4 - C 5 /116. BD*( 1) C 3 - H 9 2.23 1.11 0.044 11. BD ( 1) C 4 - C 5 /118. BD*( 1) C 4 - H 10 1.18 1.12 0.032 11. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - H 11 0.88 1.11 0.028 12. BD ( 1) C 4 - H 10 / 43. RY*( 1) C 3 1.08 1.74 0.039 12. BD ( 1) C 4 - H 10 / 63. RY*( 1) C 5 1.08 1.74 0.039 12. BD ( 1) C 4 - H 10 /107. BD*( 1) C 1 - C 5 3.37 1.12 0.055 12. BD ( 1) C 4 - H 10 /111. BD*( 1) C 2 - C 3 3.37 1.12 0.055 12. BD ( 1) C 4 - H 10 /115. BD*( 1) C 3 - C 4 0.64 1.10 0.024 12. BD ( 1) C 4 - H 10 /117. BD*( 1) C 4 - C 5 0.64 1.10 0.024 13. BD ( 1) C 5 - H 11 / 23. RY*( 1) C 1 0.90 1.78 0.036 13. BD ( 1) C 5 - H 11 / 53. RY*( 1) C 4 1.04 1.77 0.038 13. BD ( 1) C 5 - H 11 /107. BD*( 1) C 1 - C 5 0.61 1.12 0.023 13. BD ( 1) C 5 - H 11 /110. BD*( 1) C 1 - B 12 2.74 1.06 0.048 13. BD ( 1) C 5 - H 11 /115. BD*( 1) C 3 - C 4 3.68 1.09 0.057 14. BD ( 1) H 7 - B 12 / 23. RY*( 1) C 1 0.82 1.64 0.033 14. BD ( 1) H 7 - B 12 / 33. RY*( 1) C 2 0.82 1.64 0.033 14. BD ( 1) H 7 - B 12 /107. BD*( 1) C 1 - C 5 2.87 0.97 0.047 14. BD ( 1) H 7 - B 12 /111. BD*( 1) C 2 - C 3 2.87 0.97 0.047 15. CR ( 1) C 1 / 64. RY*( 2) C 5 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 0.98 10.54 0.091 15. CR ( 1) C 1 /117. BD*( 1) C 4 - C 5 0.90 10.57 0.087 15. CR ( 1) C 1 /119. BD*( 1) C 5 - H 11 0.87 10.43 0.085 16. CR ( 1) C 2 / 44. RY*( 2) C 3 2.01 10.72 0.131 16. CR ( 1) C 2 / 97. RY*( 1) B 12 0.50 10.70 0.066 16. CR ( 1) C 2 / 98. RY*( 2) B 12 1.65 10.44 0.117 16. CR ( 1) C 2 /114. BD*( 1) C 2 - B 12 0.98 10.54 0.091 16. CR ( 1) C 2 /115. BD*( 1) C 3 - C 4 0.90 10.57 0.087 16. CR ( 1) C 2 /116. BD*( 1) C 3 - H 9 0.87 10.43 0.085 17. CR ( 1) C 3 / 34. RY*( 2) C 2 2.08 10.91 0.134 17. CR ( 1) C 3 / 54. RY*( 2) C 4 1.54 10.75 0.115 17. CR ( 1) C 3 /113. BD*( 1) C 2 - H 8 0.55 10.49 0.068 17. CR ( 1) C 3 /114. BD*( 1) C 2 - B 12 1.09 10.58 0.096 17. CR ( 1) C 3 /117. BD*( 1) C 4 - C 5 0.75 10.62 0.080 17. CR ( 1) C 3 /118. BD*( 1) C 4 - H 10 0.75 10.48 0.079 18. CR ( 1) C 4 / 43. RY*( 1) C 3 0.50 11.25 0.067 18. CR ( 1) C 4 / 44. RY*( 2) C 3 1.38 10.76 0.109 18. CR ( 1) C 4 / 47. RY*( 5) C 3 0.62 11.24 0.075 18. CR ( 1) C 4 / 63. RY*( 1) C 5 0.50 11.25 0.067 18. CR ( 1) C 4 / 64. RY*( 2) C 5 1.38 10.76 0.109 18. CR ( 1) C 4 / 67. RY*( 5) C 5 0.62 11.24 0.075 18. CR ( 1) C 4 /107. BD*( 1) C 1 - C 5 0.84 10.63 0.085 18. CR ( 1) C 4 /111. BD*( 1) C 2 - C 3 0.84 10.63 0.085 18. CR ( 1) C 4 /116. BD*( 1) C 3 - H 9 0.66 10.47 0.074 18. CR ( 1) C 4 /119. BD*( 1) C 5 - H 11 0.66 10.47 0.074 19. CR ( 1) C 5 / 24. RY*( 2) C 1 2.08 10.91 0.134 19. CR ( 1) C 5 / 54. RY*( 2) C 4 1.54 10.75 0.115 19. CR ( 1) C 5 /109. BD*( 1) C 1 - H 6 0.55 10.49 0.068 19. CR ( 1) C 5 /110. BD*( 1) C 1 - B 12 1.09 10.58 0.096 19. CR ( 1) C 5 /115. BD*( 1) C 3 - C 4 0.75 10.62 0.080 19. CR ( 1) C 5 /118. BD*( 1) C 4 - H 10 0.75 10.48 0.079 20. CR ( 1) B 12 / 23. RY*( 1) C 1 0.56 7.84 0.059 20. CR ( 1) B 12 / 33. RY*( 1) C 2 0.56 7.84 0.059 20. CR ( 1) B 12 /107. BD*( 1) C 1 - C 5 0.95 7.17 0.074 20. CR ( 1) B 12 /109. BD*( 1) C 1 - H 6 1.27 7.03 0.085 20. CR ( 1) B 12 /111. BD*( 1) C 2 - C 3 0.95 7.17 0.074 20. CR ( 1) B 12 /113. BD*( 1) C 2 - H 8 1.27 7.03 0.085 21. LP ( 1) C 4 / 45. RY*( 3) C 3 1.02 2.03 0.053 21. LP ( 1) C 4 / 46. RY*( 4) C 3 1.33 0.86 0.040 21. LP ( 1) C 4 / 55. RY*( 3) C 4 2.85 0.78 0.056 21. LP ( 1) C 4 / 65. RY*( 3) C 5 1.02 2.03 0.053 21. LP ( 1) C 4 / 66. RY*( 4) C 5 1.33 0.86 0.040 21. LP ( 1) C 4 /108. BD*( 2) C 1 - C 5 71.50 0.15 0.106 21. LP ( 1) C 4 /112. BD*( 2) C 2 - C 3 71.50 0.15 0.106 22. LP*( 1) B 12 / 27. RY*( 5) C 1 0.76 1.71 0.060 22. LP*( 1) B 12 / 37. RY*( 5) C 2 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 5 174.97 0.02 0.086 22. LP*( 1) B 12 /112. BD*( 2) C 2 - C 3 174.97 0.02 0.086 108. BD*( 2) C 1 - C 5 / 25. RY*( 3) C 1 2.00 0.99 0.093 108. BD*( 2) C 1 - C 5 / 66. RY*( 4) C 5 2.42 0.71 0.086 112. BD*( 2) C 2 - C 3 / 35. RY*( 3) C 2 2.00 0.99 0.093 112. BD*( 2) C 2 - C 3 / 46. RY*( 4) C 3 2.42 0.71 0.086 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H6B) 1. BD ( 1) C 1 - C 5 1.98270 -0.46496 110(g),117(g),118(v),119(g) 54(v),120(v),109(g),98(v) 53(v) 2. BD ( 2) C 1 - C 5 1.76864 -0.02907 21(v),22(v),55(v),100(v) 108(g) 3. BD ( 1) C 1 - H 6 1.98420 -0.28848 117(v),110(g),63(v),114(v) 97(v),107(g) 4. BD ( 1) C 1 - B 12 1.96996 -0.31779 107(g),119(v),113(v),109(g) 64(v),63(v),73(v),34(v) 114(g) 5. BD ( 1) C 2 - C 3 1.98270 -0.46496 114(g),115(g),118(v),116(g) 54(v),120(v),113(g),98(v) 53(v) 6. BD ( 2) C 2 - C 3 1.76864 -0.02907 21(v),22(v),55(v),100(v) 112(g) 7. BD ( 1) C 2 - H 8 1.98420 -0.28848 115(v),114(g),43(v),110(v) 97(v),111(g) 8. BD ( 1) C 2 - B 12 1.96996 -0.31779 111(g),116(v),109(v),113(g) 44(v),43(v),81(v),24(v) 110(g) 9. BD ( 1) C 3 - C 4 1.97970 -0.46974 111(g),117(g),119(v),113(v) 64(v),33(v),118(g),116(g) 10. BD ( 1) C 3 - H 9 1.98570 -0.31413 117(v),114(v),53(v),33(v) 111(g) 11. BD ( 1) C 4 - C 5 1.97970 -0.46974 107(g),115(g),116(v),109(v) 44(v),23(v),118(g),119(g) 12. BD ( 1) C 4 - H 10 1.98507 -0.31744 107(v),111(v),43(v),63(v) 115(g),117(g) 13. BD ( 1) C 5 - H 11 1.98570 -0.31413 115(v),110(v),53(v),23(v) 107(g) 14. BD ( 1) H 7 - B 12 1.98604 -0.17251 107(v),111(v),23(v),33(v) 15. CR ( 1) C 1 1.99902 -9.79407 64(v),98(v),110(g),117(v) 119(v),97(v) 16. CR ( 1) C 2 1.99902 -9.79407 44(v),98(v),114(g),115(v) 116(v),97(v) 17. CR ( 1) C 3 1.99910 -9.83478 34(v),54(v),114(v),118(v) 117(v),113(v) 18. CR ( 1) C 4 1.99907 -9.82827 44(v),64(v),107(v),111(v) 116(v),119(v),47(v),67(v) 43(v),63(v) 19. CR ( 1) C 5 1.99910 -9.83478 24(v),54(v),110(v),118(v) 115(v),109(v) 20. CR ( 1) B 12 1.99907 -6.36941 109(v),113(v),107(v),111(v) 23(v),33(v) 21. LP ( 1) C 4 1.14688 0.09689 108(v),112(v),55(g),46(v) 66(v),45(v),65(v) 22. LP*( 1) B 12 0.57262 0.22268 108(v),112(v),100(g),27(v) 37(v) 23. RY*( 1) C 1 0.00345 1.46926 24. RY*( 2) C 1 0.00206 1.07489 25. RY*( 3) C 1 0.00089 1.23525 26. RY*( 4) C 1 0.00017 1.62273 27. RY*( 5) C 1 0.00006 1.93663 28. RY*( 6) C 1 0.00006 2.61646 29. RY*( 7) C 1 0.00001 2.42448 30. RY*( 8) C 1 0.00001 2.53957 31. RY*( 9) C 1 0.00000 1.98521 32. RY*( 10) C 1 0.00001 4.46435 33. RY*( 1) C 2 0.00345 1.46926 34. RY*( 2) C 2 0.00206 1.07489 35. RY*( 3) C 2 0.00089 1.23525 36. RY*( 4) C 2 0.00017 1.62273 37. RY*( 5) C 2 0.00006 1.93663 38. RY*( 6) C 2 0.00006 2.61646 39. RY*( 7) C 2 0.00001 2.42448 40. RY*( 8) C 2 0.00001 2.53957 41. RY*( 9) C 2 0.00000 1.98521 42. RY*( 10) C 2 0.00001 4.46435 43. RY*( 1) C 3 0.00520 1.41808 44. RY*( 2) C 3 0.00313 0.93067 45. RY*( 3) C 3 0.00097 2.12662 46. RY*( 4) C 3 0.00045 0.96094 47. RY*( 5) C 3 0.00030 1.40692 48. RY*( 6) C 3 0.00013 2.44284 49. RY*( 7) C 3 0.00005 3.88155 50. RY*( 8) C 3 0.00001 2.65690 51. RY*( 9) C 3 0.00001 2.99966 52. RY*( 10) C 3 0.00000 1.99316 53. RY*( 1) C 4 0.00435 1.45200 54. RY*( 2) C 4 0.00250 0.91422 55. RY*( 3) C 4 0.00126 0.88093 56. RY*( 4) C 4 0.00052 2.15625 57. RY*( 5) C 4 0.00036 1.23263 58. RY*( 6) C 4 0.00012 2.60789 59. RY*( 7) C 4 0.00005 3.75913 60. RY*( 8) C 4 0.00001 3.23438 61. RY*( 9) C 4 0.00000 2.05216 62. RY*( 10) C 4 0.00001 2.59375 63. RY*( 1) C 5 0.00520 1.41808 64. RY*( 2) C 5 0.00313 0.93067 65. RY*( 3) C 5 0.00097 2.12662 66. RY*( 4) C 5 0.00045 0.96094 67. RY*( 5) C 5 0.00030 1.40692 68. RY*( 6) C 5 0.00013 2.44284 69. RY*( 7) C 5 0.00005 3.88155 70. RY*( 8) C 5 0.00001 2.65690 71. RY*( 9) C 5 0.00001 2.99966 72. RY*( 10) C 5 0.00000 1.99316 73. RY*( 1) H 6 0.00144 0.83129 74. RY*( 2) H 6 0.00019 2.42935 75. RY*( 3) H 6 0.00016 2.65095 76. RY*( 4) H 6 0.00001 3.18029 77. RY*( 1) H 7 0.00012 0.94479 78. RY*( 2) H 7 0.00004 2.43480 79. RY*( 3) H 7 0.00001 2.60787 80. RY*( 4) H 7 0.00001 3.11697 81. RY*( 1) H 8 0.00144 0.83129 82. RY*( 2) H 8 0.00019 2.42935 83. RY*( 3) H 8 0.00016 2.65095 84. RY*( 4) H 8 0.00001 3.18029 85. RY*( 1) H 9 0.00197 0.76289 86. RY*( 2) H 9 0.00017 2.41162 87. RY*( 3) H 9 0.00007 2.71210 88. RY*( 4) H 9 0.00001 3.18115 89. RY*( 1) H 10 0.00131 0.75716 90. RY*( 2) H 10 0.00021 2.41602 91. RY*( 3) H 10 0.00008 2.71346 92. RY*( 4) H 10 0.00001 3.18624 93. RY*( 1) H 11 0.00197 0.76289 94. RY*( 2) H 11 0.00017 2.41162 95. RY*( 3) H 11 0.00007 2.71210 96. RY*( 4) H 11 0.00001 3.18115 97. RY*( 1) B 12 0.00331 0.90905 98. RY*( 2) B 12 0.00207 0.64583 99. RY*( 3) B 12 0.00025 0.87132 100. RY*( 4) B 12 0.00022 0.81817 101. RY*( 5) B 12 0.00022 1.75824 102. RY*( 6) B 12 0.00013 3.59378 103. RY*( 7) B 12 0.00008 2.22579 104. RY*( 8) B 12 0.00001 2.02939 105. RY*( 9) B 12 0.00001 2.15994 106. RY*( 10) B 12 0.00000 1.59162 107. BD*( 1) C 1 - C 5 0.01822 0.80122 108. BD*( 2) C 1 - C 5 0.36765 0.24759 112(r),22(v),21(v),66(g) 25(g) 109. BD*( 1) C 1 - H 6 0.01521 0.65930 110. BD*( 1) C 1 - B 12 0.01031 0.74567 111. BD*( 1) C 2 - C 3 0.01822 0.80122 112. BD*( 2) C 2 - C 3 0.36765 0.24759 108(r),22(v),21(v),46(g) 35(g) 113. BD*( 1) C 2 - H 8 0.01521 0.65930 114. BD*( 1) C 2 - B 12 0.01031 0.74567 115. BD*( 1) C 3 - C 4 0.01838 0.78060 116. BD*( 1) C 3 - H 9 0.01839 0.64058 117. BD*( 1) C 4 - C 5 0.01838 0.78060 118. BD*( 1) C 4 - H 10 0.01273 0.64554 119. BD*( 1) C 5 - H 11 0.01839 0.64058 120. BD*( 1) H 7 - B 12 0.00490 0.69170 ------------------------------- Total Lewis 40.45419 ( 96.3195%) Valence non-Lewis 1.48660 ( 3.5395%) Rydberg non-Lewis 0.05921 ( 0.1410%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 -1.00000 1|1| IMPERIAL COLLEGE-CHWS-268|SP|RB3LYP|6-31G(d,p)|C5H6B1(1-)|AAC211| 13-Oct-2013|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||bo ratabenzene MOs||-1,1|C,0,0.,1.27746877,-0.72066854|C,0,0.,-1.27746877 ,-0.72066854|C,0,0.,-1.21977335,0.67703382|C,0,0.,0.,1.37490199|C,0,0. ,1.21977335,0.67703382|H,0,0.,2.28281866,-1.15958487|H,0,0.,0.,-2.7512 9954|H,0,0.,-2.28281866,-1.15958487|H,0,0.,-2.14179597,1.27098372|H,0, 0.,0.,2.46655421|H,0,0.,2.14179597,1.27098372|B,0,0.,0.,-1.53276954||V ersion=EM64W-G09RevD.01|State=1-A1|HF=-219.0205298|RMSD=7.885e-009|Dip ole=0.,0.,1.1199773|Quadrupole=2.4458557,1.0485842,-3.4944399,0.,0.,0. |PG=C02V [C2(H1B1C1H1),SGV(C4H4)]||@ Once you get people laughing, they're listening and you can tell them almost anything. -- Herb Gardner Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 16:29:07 2013.