Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4564. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\kk2311\Desktop\Ionic liquids\S\MOs\KK_S_MOs.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity int=ultrafine scf= conver=9 ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; -------- KK_S_MOs -------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 1.64414 -0.26546 H -0.89107 2.1697 0.08287 H 0.89107 2.1697 0.08287 H 0. 1.54883 -1.35268 C 1.42387 -0.82207 -0.26546 C -1.42387 -0.82207 -0.26546 H 1.43349 -1.85654 0.08287 H 1.34133 -0.77442 -1.35268 H 2.32455 -0.31317 0.08287 H -1.34133 -0.77442 -1.35268 H -1.43349 -1.85654 0.08287 H -2.32455 -0.31317 0.08287 S 0. 0. 0.5212 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.644142 -0.265464 2 1 0 -0.891067 2.169704 0.082873 3 1 0 0.891067 2.169704 0.082873 4 1 0 0.000000 1.548833 -1.352684 5 6 0 1.423869 -0.822071 -0.265464 6 6 0 -1.423869 -0.822071 -0.265464 7 1 0 1.433485 -1.856539 0.082873 8 1 0 1.341329 -0.774417 -1.352684 9 1 0 2.324552 -0.313165 0.082873 10 1 0 -1.341329 -0.774417 -1.352684 11 1 0 -1.433485 -1.856539 0.082873 12 1 0 -2.324552 -0.313165 0.082873 13 16 0 0.000000 0.000000 0.521198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091584 0.000000 3 H 1.091584 1.782134 0.000000 4 H 1.091390 1.800085 1.800085 0.000000 5 C 2.847738 3.798814 3.058747 2.971639 0.000000 6 C 2.847738 3.058747 3.798814 2.971639 2.847738 7 H 3.798814 4.649105 4.062616 3.963870 1.091584 8 H 2.971639 3.963870 3.306268 2.682658 1.091390 9 H 3.058747 4.062616 2.866971 3.306268 1.091584 10 H 2.971639 3.306268 3.963870 2.682658 2.971639 11 H 3.798814 4.062616 4.649105 3.963870 3.058747 12 H 3.058747 2.866971 4.062616 3.306268 3.798814 13 S 1.822647 2.386157 2.386157 2.431115 1.822647 6 7 8 9 10 6 C 0.000000 7 H 3.058747 0.000000 8 H 2.971639 1.800085 0.000000 9 H 3.798814 1.782134 1.800085 0.000000 10 H 1.091390 3.306268 2.682658 3.963870 0.000000 11 H 1.091584 2.866971 3.306268 4.062616 1.800085 12 H 1.091584 4.062616 3.963870 4.649105 1.800085 13 S 1.822647 2.386157 2.431115 2.386157 2.431115 11 12 13 11 H 0.000000 12 H 1.782134 0.000000 13 S 2.386157 2.386157 0.000000 Stoichiometry C3H9S(1+) Framework group C3V[C3(S),3SGV(CH),X(H6)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.644142 -0.265464 2 1 0 -0.891067 2.169704 0.082873 3 1 0 0.891067 2.169704 0.082873 4 1 0 0.000000 1.548833 -1.352684 5 6 0 1.423869 -0.822071 -0.265464 6 6 0 -1.423869 -0.822071 -0.265464 7 1 0 1.433485 -1.856539 0.082873 8 1 0 1.341329 -0.774417 -1.352684 9 1 0 2.324552 -0.313165 0.082873 10 1 0 -1.341329 -0.774417 -1.352684 11 1 0 -1.433485 -1.856539 0.082873 12 1 0 -2.324552 -0.313165 0.082873 13 16 0 0.000000 0.000000 0.521198 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9071828 5.9071828 3.6665163 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 64 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9411046642 Hartrees. NAtoms= 13 NActive= 13 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.73D-03 NBF= 64 45 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 64 45 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=27043929. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683273017 A.U. after 13 cycles NFock= 13 Conv=0.27D-09 -V/T= 2.0050 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.16708 -10.41827 -10.41827 -10.41826 -8.22561 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06907 -0.92092 Alpha occ. eigenvalues -- -0.92092 -0.81207 -0.66853 -0.66215 -0.66215 Alpha occ. eigenvalues -- -0.62221 -0.62221 -0.60268 -0.58061 -0.58061 Alpha occ. eigenvalues -- -0.51513 Alpha virt. eigenvalues -- -0.17626 -0.17626 -0.13428 -0.09932 -0.05808 Alpha virt. eigenvalues -- -0.05808 -0.05753 -0.02776 -0.02776 -0.00493 Alpha virt. eigenvalues -- -0.00493 0.01358 0.16086 0.17615 0.17615 Alpha virt. eigenvalues -- 0.23369 0.23369 0.25272 0.37267 0.39644 Alpha virt. eigenvalues -- 0.39644 0.45546 0.48795 0.48795 0.56394 Alpha virt. eigenvalues -- 0.58599 0.59307 0.59307 0.65038 0.65038 Alpha virt. eigenvalues -- 0.65522 0.66936 0.71071 0.71071 0.71732 Alpha virt. eigenvalues -- 0.71732 0.71840 0.80389 0.80389 1.09274 Alpha virt. eigenvalues -- 1.10801 1.10801 1.21620 1.24093 1.24093 Alpha virt. eigenvalues -- 1.31731 1.31731 1.39900 1.74936 1.81888 Alpha virt. eigenvalues -- 1.81888 1.82560 1.82574 1.84395 1.84395 Alpha virt. eigenvalues -- 1.87310 1.87310 1.89731 1.91314 1.91314 Alpha virt. eigenvalues -- 2.15000 2.15000 2.15224 2.15336 2.16389 Alpha virt. eigenvalues -- 2.16389 2.38463 2.42225 2.42225 2.59526 Alpha virt. eigenvalues -- 2.59526 2.62133 2.63300 2.63885 2.63885 Alpha virt. eigenvalues -- 2.93730 2.99012 2.99012 3.18694 3.20244 Alpha virt. eigenvalues -- 3.20244 3.21842 3.22615 3.22615 3.70237 Alpha virt. eigenvalues -- 4.20640 4.23994 4.23994 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (E)--O (E)--O (A1)--O (A1)--O Eigenvalues -- -89.16708 -10.41827 -10.41827 -10.41826 -8.22561 1 1 C 1S 0.00001 0.00000 0.81074 0.57328 -0.00020 2 2S 0.00009 0.00000 0.04076 0.02895 -0.00035 3 2PX 0.00000 -0.00012 0.00000 0.00000 0.00000 4 2PY -0.00010 0.00000 -0.00058 -0.00025 0.00066 5 2PZ 0.00004 0.00000 0.00022 0.00015 -0.00021 6 3S -0.00004 0.00000 -0.01260 -0.01050 0.00524 7 3PX 0.00000 0.00084 0.00000 0.00000 0.00000 8 3PY 0.00030 0.00000 0.00105 0.00169 -0.00443 9 3PZ 0.00000 0.00000 -0.00012 -0.00060 0.00013 10 4XX 0.00005 0.00000 -0.00723 -0.00516 -0.00042 11 4YY -0.00005 0.00000 -0.00746 -0.00548 -0.00057 12 4ZZ 0.00003 0.00000 -0.00730 -0.00520 -0.00049 13 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00004 0.00000 0.00011 0.00011 0.00030 16 2 H 1S -0.00005 0.00005 -0.00011 -0.00005 0.00000 17 2S -0.00023 0.00067 0.00178 0.00123 0.00174 18 3PX -0.00003 0.00001 -0.00015 -0.00008 0.00016 19 3PY 0.00003 -0.00008 0.00003 0.00002 -0.00015 20 3PZ 0.00000 -0.00002 0.00005 0.00005 0.00005 21 3 H 1S -0.00005 -0.00005 -0.00011 -0.00005 0.00000 22 2S -0.00023 -0.00067 0.00178 0.00123 0.00174 23 3PX 0.00003 0.00001 0.00015 0.00008 -0.00016 24 3PY 0.00003 0.00008 0.00003 0.00002 -0.00015 25 3PZ 0.00000 0.00002 0.00005 0.00005 0.00005 26 4 H 1S -0.00003 0.00000 -0.00005 -0.00002 -0.00028 27 2S -0.00017 0.00000 0.00221 0.00090 0.00123 28 3PX 0.00000 -0.00007 0.00000 0.00000 0.00000 29 3PY 0.00003 0.00000 -0.00008 0.00003 -0.00020 30 3PZ -0.00004 0.00000 -0.00011 -0.00012 0.00021 31 5 C 1S 0.00001 0.70212 -0.40537 0.57328 -0.00020 32 2S 0.00009 0.03530 -0.02038 0.02895 -0.00035 33 2PX -0.00009 -0.00047 0.00020 -0.00022 0.00057 34 2PY 0.00005 0.00020 -0.00024 0.00012 -0.00033 35 2PZ 0.00004 0.00019 -0.00011 0.00015 -0.00021 36 3S -0.00004 -0.01091 0.00630 -0.01050 0.00524 37 3PX 0.00026 0.00100 -0.00009 0.00146 -0.00384 38 3PY -0.00015 -0.00009 0.00089 -0.00084 0.00222 39 3PZ 0.00000 -0.00010 0.00006 -0.00060 0.00013 40 4XX -0.00002 -0.00641 0.00371 -0.00540 -0.00053 41 4YY 0.00002 -0.00632 0.00364 -0.00524 -0.00046 42 4ZZ 0.00003 -0.00632 0.00365 -0.00520 -0.00049 43 4XY 0.00005 0.00010 -0.00005 0.00016 0.00007 44 4XZ 0.00003 0.00009 -0.00005 0.00009 0.00026 45 4YZ -0.00002 -0.00005 0.00003 -0.00005 -0.00015 46 6 C 1S 0.00001 -0.70212 -0.40537 0.57328 -0.00020 47 2S 0.00009 -0.03530 -0.02038 0.02895 -0.00035 48 2PX 0.00009 -0.00047 -0.00020 0.00022 -0.00057 49 2PY 0.00005 -0.00020 -0.00024 0.00012 -0.00033 50 2PZ 0.00004 -0.00019 -0.00011 0.00015 -0.00021 51 3S -0.00004 0.01091 0.00630 -0.01050 0.00524 52 3PX -0.00026 0.00100 0.00009 -0.00146 0.00384 53 3PY -0.00015 0.00009 0.00089 -0.00084 0.00222 54 3PZ 0.00000 0.00010 0.00006 -0.00060 0.00013 55 4XX -0.00002 0.00641 0.00371 -0.00540 -0.00053 56 4YY 0.00002 0.00632 0.00364 -0.00524 -0.00046 57 4ZZ 0.00003 0.00632 0.00365 -0.00520 -0.00049 58 4XY -0.00005 0.00010 0.00005 -0.00016 -0.00007 59 4XZ -0.00003 0.00009 0.00005 -0.00009 -0.00026 60 4YZ -0.00002 0.00005 0.00003 -0.00005 -0.00015 61 7 H 1S -0.00005 -0.00007 0.00010 -0.00005 0.00000 62 2S -0.00023 0.00188 -0.00031 0.00123 0.00174 63 3PX 0.00001 -0.00007 -0.00003 -0.00002 -0.00005 64 3PY -0.00004 -0.00011 0.00011 -0.00008 0.00022 65 3PZ 0.00000 0.00003 -0.00004 0.00005 0.00005 66 8 H 1S -0.00003 -0.00005 0.00003 -0.00002 -0.00028 67 2S -0.00017 0.00191 -0.00110 0.00090 0.00123 68 3PX 0.00003 -0.00008 0.00000 0.00003 -0.00017 69 3PY -0.00001 0.00000 -0.00007 -0.00001 0.00010 70 3PZ -0.00004 -0.00010 0.00006 -0.00012 0.00021 71 9 H 1S -0.00005 -0.00012 0.00001 -0.00005 0.00000 72 2S -0.00023 0.00121 -0.00147 0.00123 0.00174 73 3PX 0.00004 0.00013 0.00001 0.00006 -0.00021 74 3PY 0.00001 0.00008 -0.00009 0.00006 -0.00007 75 3PZ 0.00000 0.00005 -0.00001 0.00005 0.00005 76 10 H 1S -0.00003 0.00005 0.00003 -0.00002 -0.00028 77 2S -0.00017 -0.00191 -0.00110 0.00090 0.00123 78 3PX -0.00003 -0.00008 0.00000 -0.00003 0.00017 79 3PY -0.00001 0.00000 -0.00007 -0.00001 0.00010 80 3PZ -0.00004 0.00010 0.00006 -0.00012 0.00021 81 11 H 1S -0.00005 0.00007 0.00010 -0.00005 0.00000 82 2S -0.00023 -0.00188 -0.00031 0.00123 0.00174 83 3PX -0.00001 -0.00007 0.00003 0.00002 0.00005 84 3PY -0.00004 0.00011 0.00011 -0.00008 0.00022 85 3PZ 0.00000 -0.00003 -0.00004 0.00005 0.00005 86 12 H 1S -0.00005 0.00012 0.00001 -0.00005 0.00000 87 2S -0.00023 -0.00121 -0.00147 0.00123 0.00174 88 3PX -0.00004 0.00013 -0.00001 -0.00006 0.00021 89 3PY 0.00001 -0.00008 -0.00009 0.00006 -0.00007 90 3PZ 0.00000 -0.00005 -0.00001 0.00005 0.00005 91 13 S 1S 0.99611 0.00000 0.00000 -0.00002 -0.27968 92 2S 0.01483 0.00000 0.00000 -0.00026 1.02268 93 2PX 0.00000 -0.00002 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 -0.00002 0.00000 0.00000 95 2PZ -0.00010 0.00000 0.00000 -0.00001 -0.00934 96 3S -0.02439 0.00000 0.00000 -0.00073 0.08141 97 3PX 0.00000 0.00045 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00045 0.00000 0.00000 99 3PZ 0.00015 0.00000 0.00000 -0.00007 -0.00207 100 4S 0.00401 0.00000 0.00000 0.01046 -0.03451 101 4PX 0.00000 0.00169 0.00000 0.00000 0.00000 102 4PY 0.00000 0.00000 0.00169 0.00000 0.00000 103 4PZ -0.00060 0.00000 0.00000 -0.00395 0.00957 104 5XX 0.00845 0.00000 -0.00003 -0.00033 -0.01662 105 5YY 0.00845 0.00000 0.00003 -0.00033 -0.01662 106 5ZZ 0.00845 0.00000 0.00000 -0.00051 -0.01692 107 5XY 0.00000 -0.00004 0.00000 0.00000 0.00000 108 5XZ 0.00000 0.00002 0.00000 0.00000 0.00000 109 5YZ 0.00000 0.00000 0.00002 0.00000 0.00000 6 7 8 9 10 (E)--O (E)--O (A1)--O (A1)--O (E)--O Eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06907 -0.92092 1 1 C 1S 0.00010 0.00000 0.00000 -0.07439 -0.16371 2 2S 0.00181 0.00000 -0.00056 0.14045 0.31742 3 2PX 0.00000 -0.00023 0.00000 0.00000 0.00000 4 2PY 0.00090 0.00000 -0.00045 -0.05916 -0.00517 5 2PZ -0.00059 0.00000 0.00006 0.02361 0.01463 6 3S -0.00443 0.00000 0.00101 0.11996 0.32353 7 3PX 0.00000 -0.00014 0.00000 0.00000 0.00000 8 3PY 0.00103 0.00000 -0.00072 -0.01529 -0.02152 9 3PZ -0.00031 0.00000 -0.00010 0.00771 0.00942 10 4XX 0.00014 0.00000 -0.00014 -0.00529 -0.00733 11 4YY -0.00120 0.00000 0.00084 0.00503 -0.00491 12 4ZZ -0.00027 0.00000 -0.00007 -0.00358 -0.00617 13 4XY 0.00000 0.00031 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00032 0.00000 0.00000 0.00000 15 4YZ 0.00094 0.00000 -0.00002 -0.00549 -0.00243 16 2 H 1S 0.00024 0.00004 -0.00010 0.03588 0.11193 17 2S 0.00204 -0.00120 0.00014 0.00091 0.02790 18 3PX 0.00003 0.00000 0.00004 0.00320 0.00898 19 3PY -0.00036 0.00025 0.00004 -0.00302 -0.00571 20 3PZ 0.00016 -0.00008 0.00005 -0.00095 -0.00302 21 3 H 1S 0.00024 -0.00004 -0.00010 0.03588 0.11193 22 2S 0.00204 0.00120 0.00014 0.00091 0.02790 23 3PX -0.00003 0.00000 -0.00004 -0.00320 -0.00898 24 3PY -0.00036 -0.00025 0.00004 -0.00302 -0.00571 25 3PZ 0.00016 0.00008 0.00005 -0.00095 -0.00302 26 4 H 1S 0.00032 0.00000 -0.00015 0.03744 0.10533 27 2S 0.00131 0.00000 -0.00147 0.00311 0.02178 28 3PX 0.00000 0.00006 0.00000 0.00000 0.00000 29 3PY -0.00018 0.00000 0.00035 -0.00091 0.00103 30 3PZ 0.00014 0.00000 -0.00016 0.00459 0.01035 31 5 C 1S -0.00005 0.00008 0.00000 -0.07439 0.08186 32 2S -0.00091 0.00157 -0.00056 0.14045 -0.15871 33 2PX -0.00049 0.00062 -0.00039 -0.05123 0.01113 34 2PY 0.00005 -0.00049 0.00022 0.02958 0.01410 35 2PZ 0.00029 -0.00051 0.00006 0.02361 -0.00731 36 3S 0.00221 -0.00383 0.00101 0.11996 -0.16177 37 3PX -0.00050 0.00074 -0.00062 -0.01324 0.01318 38 3PY 0.00015 -0.00050 0.00036 0.00765 0.00131 39 3PZ 0.00016 -0.00027 -0.00010 0.00771 -0.00471 40 4XX 0.00064 -0.00063 0.00059 0.00245 0.00146 41 4YY -0.00011 -0.00029 0.00010 -0.00271 0.00466 42 4ZZ 0.00014 -0.00024 -0.00007 -0.00358 0.00309 43 4XY -0.00020 0.00066 -0.00049 -0.00516 -0.00026 44 4XZ -0.00055 0.00062 -0.00002 -0.00476 0.00135 45 4YZ -0.00001 -0.00055 0.00001 0.00275 -0.00010 46 6 C 1S -0.00005 -0.00008 0.00000 -0.07439 0.08186 47 2S -0.00091 -0.00157 -0.00056 0.14045 -0.15871 48 2PX 0.00049 0.00062 0.00039 0.05123 -0.01113 49 2PY 0.00005 0.00049 0.00022 0.02958 0.01410 50 2PZ 0.00029 0.00051 0.00006 0.02361 -0.00731 51 3S 0.00221 0.00383 0.00101 0.11996 -0.16177 52 3PX 0.00050 0.00074 0.00062 0.01324 -0.01318 53 3PY 0.00015 0.00050 0.00036 0.00765 0.00131 54 3PZ 0.00016 0.00027 -0.00010 0.00771 -0.00471 55 4XX 0.00064 0.00063 0.00059 0.00245 0.00146 56 4YY -0.00011 0.00029 0.00010 -0.00271 0.00466 57 4ZZ 0.00014 0.00024 -0.00007 -0.00358 0.00309 58 4XY 0.00020 0.00066 0.00049 0.00516 0.00026 59 4XZ 0.00055 0.00062 0.00002 0.00476 -0.00135 60 4YZ -0.00001 0.00055 0.00001 0.00275 -0.00010 61 7 H 1S -0.00008 0.00023 -0.00010 0.03588 -0.06207 62 2S -0.00206 0.00117 0.00014 0.00091 -0.01742 63 3PX 0.00033 -0.00015 0.00005 -0.00101 0.00091 64 3PY -0.00021 0.00012 0.00002 0.00428 -0.00582 65 3PZ -0.00015 0.00010 0.00005 -0.00095 0.00152 66 8 H 1S -0.00016 0.00028 -0.00015 0.03744 -0.05266 67 2S -0.00066 0.00114 -0.00147 0.00311 -0.01089 68 3PX 0.00010 -0.00012 0.00030 -0.00079 -0.00020 69 3PY 0.00000 0.00010 -0.00017 0.00045 0.00068 70 3PZ -0.00007 0.00012 -0.00016 0.00459 -0.00518 71 9 H 1S -0.00016 0.00019 -0.00010 0.03588 -0.04986 72 2S 0.00001 0.00237 0.00014 0.00091 -0.01049 73 3PX -0.00002 -0.00039 0.00001 -0.00422 0.00394 74 3PY 0.00003 0.00019 -0.00005 -0.00127 0.00280 75 3PZ -0.00002 0.00018 0.00005 -0.00095 0.00150 76 10 H 1S -0.00016 -0.00028 -0.00015 0.03744 -0.05266 77 2S -0.00066 -0.00114 -0.00147 0.00311 -0.01089 78 3PX -0.00010 -0.00012 -0.00030 0.00079 0.00020 79 3PY 0.00000 -0.00010 -0.00017 0.00045 0.00068 80 3PZ -0.00007 -0.00012 -0.00016 0.00459 -0.00518 81 11 H 1S -0.00008 -0.00023 -0.00010 0.03588 -0.06207 82 2S -0.00206 -0.00117 0.00014 0.00091 -0.01742 83 3PX -0.00033 -0.00015 -0.00005 0.00101 -0.00091 84 3PY -0.00021 -0.00012 0.00002 0.00428 -0.00582 85 3PZ -0.00015 -0.00010 0.00005 -0.00095 0.00152 86 12 H 1S -0.00016 -0.00019 -0.00010 0.03588 -0.04986 87 2S 0.00001 -0.00237 0.00014 0.00091 -0.01049 88 3PX 0.00002 -0.00039 -0.00001 0.00422 -0.00394 89 3PY 0.00003 -0.00019 -0.00005 -0.00127 0.00280 90 3PZ -0.00002 -0.00018 0.00005 -0.00095 0.00150 91 13 S 1S 0.00000 0.00000 -0.00279 0.06031 0.00000 92 2S 0.00000 0.00000 0.01040 -0.27361 0.00000 93 2PX 0.00000 0.99060 0.00000 0.00000 0.00000 94 2PY 0.99060 0.00000 0.00000 0.00000 -0.08398 95 2PZ 0.00000 0.00000 0.99108 0.04217 0.00000 96 3S 0.00000 0.00000 -0.00102 0.55703 0.00000 97 3PX 0.00000 0.03204 0.00000 0.00000 0.00000 98 3PY 0.03204 0.00000 0.00000 0.00000 0.19971 99 3PZ 0.00000 0.00000 0.02984 -0.10051 0.00000 100 4S 0.00000 0.00000 -0.00077 0.13484 0.00000 101 4PX 0.00000 -0.00960 0.00000 0.00000 0.00000 102 4PY -0.00960 0.00000 0.00000 0.00000 0.00116 103 4PZ 0.00000 0.00000 -0.00845 -0.00816 0.00000 104 5XX -0.00072 0.00000 0.00022 0.00666 -0.02274 105 5YY 0.00072 0.00000 0.00022 0.00666 0.02274 106 5ZZ 0.00000 0.00000 -0.00078 -0.01054 0.00000 107 5XY 0.00000 -0.00083 0.00000 0.00000 0.00000 108 5XZ 0.00000 -0.00152 0.00000 0.00000 0.00000 109 5YZ -0.00152 0.00000 0.00000 0.00000 -0.03050 11 12 13 14 15 (E)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -0.92092 -0.81207 -0.66853 -0.66215 -0.66215 1 1 C 1S 0.00000 0.08502 -0.00968 0.02714 0.00000 2 2S 0.00000 -0.16885 0.01286 -0.05407 0.00000 3 2PX 0.02053 0.00000 0.00000 0.00000 0.26834 4 2PY 0.00000 -0.10000 0.14130 -0.15465 0.00000 5 2PZ 0.00000 0.06030 0.18807 0.13472 0.00000 6 3S 0.00000 -0.18452 0.06143 -0.07274 0.00000 7 3PX 0.00891 0.00000 0.00000 0.00000 0.13717 8 3PY 0.00000 -0.01269 0.04378 -0.06303 0.00000 9 3PZ 0.00000 0.01809 0.09900 0.04140 0.00000 10 4XX 0.00000 -0.00026 0.00830 -0.00098 0.00000 11 4YY 0.00000 0.01082 -0.00557 0.01028 0.00000 12 4ZZ 0.00000 0.00211 -0.00585 -0.00206 0.00000 13 4XY -0.00199 0.00000 0.00000 0.00000 0.00147 14 4XZ 0.00068 0.00000 0.00000 0.00000 0.01139 15 4YZ 0.00000 -0.00723 -0.00343 -0.00887 0.00000 16 2 H 1S -0.00705 -0.08106 0.08087 -0.04219 -0.12788 17 2S -0.00400 -0.03616 0.05131 -0.02110 -0.07176 18 3PX -0.00011 -0.00555 0.00395 -0.00268 -0.00131 19 3PY 0.00097 0.00178 -0.00075 -0.00202 0.00525 20 3PZ 0.00001 0.00315 0.00145 0.00379 0.00148 21 3 H 1S 0.00705 -0.08106 0.08087 -0.04219 0.12788 22 2S 0.00400 -0.03616 0.05131 -0.02110 0.07176 23 3PX -0.00011 0.00555 -0.00395 0.00268 -0.00131 24 3PY -0.00097 0.00178 -0.00075 -0.00202 -0.00525 25 3PZ -0.00001 0.00315 0.00145 0.00379 -0.00148 26 4 H 1S 0.00000 -0.09251 -0.11114 -0.09452 0.00000 27 2S 0.00000 -0.04126 -0.07052 -0.06530 0.00000 28 3PX 0.00056 0.00000 0.00000 0.00000 0.00392 29 3PY 0.00000 -0.00150 0.00431 -0.00310 0.00000 30 3PZ 0.00000 -0.00670 -0.00346 -0.00426 0.00000 31 5 C 1S -0.14178 0.08502 -0.00968 -0.01357 0.02350 32 2S 0.27489 -0.16885 0.01286 0.02704 -0.04683 33 2PX 0.00125 -0.08660 0.12237 0.18316 -0.04890 34 2PY 0.01113 0.05000 -0.07065 0.16259 0.18316 35 2PZ 0.01267 0.06030 0.18807 -0.06736 0.11667 36 3S 0.28019 -0.18452 0.06143 0.03637 -0.06300 37 3PX -0.01391 -0.01099 0.03792 0.08669 -0.01298 38 3PY 0.01318 0.00634 -0.02189 0.08712 0.08669 39 3PZ 0.00816 0.01809 0.09900 -0.02070 0.03585 40 4XX -0.00552 0.00805 -0.00211 -0.00278 0.00701 41 4YY -0.00508 0.00251 0.00483 -0.00187 0.00104 42 4ZZ -0.00535 0.00211 -0.00585 0.00103 -0.00178 43 4XY -0.00155 -0.00554 0.00694 0.00345 -0.00451 44 4XZ -0.00165 -0.00626 -0.00297 0.00878 -0.00381 45 4YZ 0.00135 0.00361 0.00171 0.00633 0.00878 46 6 C 1S 0.14178 0.08502 -0.00968 -0.01357 -0.02350 47 2S -0.27489 -0.16885 0.01286 0.02704 0.04683 48 2PX 0.00125 0.08660 -0.12237 -0.18316 -0.04890 49 2PY -0.01113 0.05000 -0.07065 0.16259 -0.18316 50 2PZ -0.01267 0.06030 0.18807 -0.06736 -0.11667 51 3S -0.28019 -0.18452 0.06143 0.03637 0.06300 52 3PX -0.01391 0.01099 -0.03792 -0.08669 -0.01298 53 3PY -0.01318 0.00634 -0.02189 0.08712 -0.08669 54 3PZ -0.00816 0.01809 0.09900 -0.02070 -0.03585 55 4XX 0.00552 0.00805 -0.00211 -0.00278 -0.00701 56 4YY 0.00508 0.00251 0.00483 -0.00187 -0.00104 57 4ZZ 0.00535 0.00211 -0.00585 0.00103 0.00178 58 4XY -0.00155 0.00554 -0.00694 -0.00345 -0.00451 59 4XZ -0.00165 0.00626 0.00297 -0.00878 -0.00381 60 4YZ -0.00135 0.00361 0.00171 0.00633 -0.00878 61 7 H 1S 0.09340 -0.08106 0.08087 -0.08966 -0.10048 62 2S 0.02217 -0.03616 0.05131 -0.05159 -0.05415 63 3PX 0.00000 -0.00123 0.00132 0.00491 -0.00072 64 3PY 0.00892 -0.00569 0.00379 -0.00260 -0.00301 65 3PZ -0.00261 0.00315 0.00145 -0.00061 0.00402 66 8 H 1S 0.09122 -0.09251 -0.11114 0.04726 -0.08186 67 2S 0.01886 -0.04126 -0.07052 0.03265 -0.05655 68 3PX 0.00091 -0.00130 0.00373 0.00304 -0.00135 69 3PY -0.00020 0.00075 -0.00215 0.00216 0.00304 70 3PZ 0.00897 -0.00670 -0.00346 0.00213 -0.00369 71 9 H 1S 0.10046 -0.08106 0.08087 0.13184 0.02741 72 2S 0.02617 -0.03616 0.05131 0.07269 0.01761 73 3PX -0.00862 0.00431 -0.00263 -0.00430 -0.00295 74 3PY -0.00407 0.00391 -0.00304 -0.00037 0.00363 75 3PZ -0.00262 0.00315 0.00145 -0.00318 0.00254 76 10 H 1S -0.09122 -0.09251 -0.11114 0.04726 0.08186 77 2S -0.01886 -0.04126 -0.07052 0.03265 0.05655 78 3PX 0.00091 0.00130 -0.00373 -0.00304 -0.00135 79 3PY 0.00020 0.00075 -0.00215 0.00216 -0.00304 80 3PZ -0.00897 -0.00670 -0.00346 0.00213 0.00369 81 11 H 1S -0.09340 -0.08106 0.08087 -0.08966 0.10048 82 2S -0.02217 -0.03616 0.05131 -0.05159 0.05415 83 3PX 0.00000 0.00123 -0.00132 -0.00491 -0.00072 84 3PY -0.00892 -0.00569 0.00379 -0.00260 0.00301 85 3PZ 0.00261 0.00315 0.00145 -0.00061 -0.00402 86 12 H 1S -0.10046 -0.08106 0.08087 0.13184 -0.02741 87 2S -0.02617 -0.03616 0.05131 0.07269 -0.01761 88 3PX -0.00862 -0.00431 0.00263 0.00430 -0.00295 89 3PY 0.00407 0.00391 -0.00304 -0.00037 -0.00363 90 3PZ 0.00262 0.00315 0.00145 -0.00318 -0.00254 91 13 S 1S 0.00000 0.04747 0.00527 0.00000 0.00000 92 2S 0.00000 -0.21290 -0.01907 0.00000 0.00000 93 2PX -0.08398 0.00000 0.00000 0.00000 -0.13994 94 2PY 0.00000 0.00000 0.00000 -0.13994 0.00000 95 2PZ 0.00000 -0.01659 -0.11109 0.00000 0.00000 96 3S 0.00000 0.48373 0.07073 0.00000 0.00000 97 3PX 0.19971 0.00000 0.00000 0.00000 0.36314 98 3PY 0.00000 0.00000 0.00000 0.36314 0.00000 99 3PZ 0.00000 0.03490 0.28495 0.00000 0.00000 100 4S 0.00000 0.23071 -0.06769 0.00000 0.00000 101 4PX 0.00116 0.00000 0.00000 0.00000 0.10964 102 4PY 0.00000 0.00000 0.00000 0.10964 0.00000 103 4PZ 0.00000 -0.00791 0.13353 0.00000 0.00000 104 5XX 0.00000 -0.00248 0.01881 0.00645 0.00000 105 5YY 0.00000 -0.00248 0.01881 -0.00645 0.00000 106 5ZZ 0.00000 -0.00835 -0.03778 0.00000 0.00000 107 5XY -0.02626 0.00000 0.00000 0.00000 0.00745 108 5XZ -0.03050 0.00000 0.00000 0.00000 -0.03091 109 5YZ 0.00000 0.00000 0.00000 -0.03091 0.00000 16 17 18 19 20 (E)--O (E)--O (A2)--O (E)--O (E)--O Eigenvalues -- -0.62221 -0.62221 -0.60268 -0.58061 -0.58061 1 1 C 1S 0.00400 0.00000 0.00000 -0.00554 0.00000 2 2S -0.00821 0.00000 0.00000 0.00604 0.00000 3 2PX 0.00000 -0.15008 0.27757 0.00000 -0.21017 4 2PY 0.06721 0.00000 0.00000 -0.31814 0.00000 5 2PZ 0.34382 0.00000 0.00000 -0.04460 0.00000 6 3S -0.00234 0.00000 0.00000 0.07844 0.00000 7 3PX 0.00000 -0.09272 0.13433 0.00000 -0.09310 8 3PY 0.04114 0.00000 0.00000 -0.16200 0.00000 9 3PZ 0.17459 0.00000 0.00000 -0.00792 0.00000 10 4XX 0.01012 0.00000 0.00000 -0.01418 0.00000 11 4YY 0.00435 0.00000 0.00000 0.01148 0.00000 12 4ZZ -0.01226 0.00000 0.00000 0.00659 0.00000 13 4XY 0.00000 -0.00373 0.00967 0.00000 -0.01202 14 4XZ 0.00000 -0.00470 0.01011 0.00000 -0.00661 15 4YZ -0.00552 0.00000 0.00000 -0.01234 0.00000 16 2 H 1S 0.08148 0.07483 -0.14392 -0.10934 0.11701 17 2S 0.04586 0.04329 -0.09869 -0.09332 0.09658 18 3PX 0.00355 0.00079 -0.00165 -0.00470 0.00095 19 3PY -0.00160 -0.00222 0.00418 -0.00263 -0.00305 20 3PZ 0.00448 -0.00122 0.00217 0.00124 -0.00217 21 3 H 1S 0.08148 -0.07483 0.14392 -0.10934 -0.11701 22 2S 0.04586 -0.04329 0.09869 -0.09332 -0.09658 23 3PX -0.00355 0.00079 -0.00165 0.00470 0.00095 24 3PY -0.00160 0.00222 -0.00418 -0.00263 0.00305 25 3PZ 0.00448 0.00122 -0.00217 0.00124 0.00217 26 4 H 1S -0.21709 0.00000 0.00000 0.05089 0.00000 27 2S -0.13903 0.00000 0.00000 0.03285 0.00000 28 3PX 0.00000 -0.00295 0.00438 0.00000 -0.00369 29 3PY 0.00073 0.00000 0.00000 -0.00510 0.00000 30 3PZ -0.00679 0.00000 0.00000 0.00178 0.00000 31 5 C 1S -0.00200 0.00346 0.00000 0.00277 -0.00480 32 2S 0.00411 -0.00711 0.00000 -0.00302 0.00523 33 2PX -0.09409 0.01288 -0.13878 0.04675 -0.29115 34 2PY -0.09576 -0.09409 -0.24038 -0.23716 0.04675 35 2PZ -0.17191 0.29776 0.00000 0.02230 -0.03862 36 3S 0.00117 -0.00203 0.00000 -0.03922 0.06793 37 3PX -0.05796 0.00767 -0.06717 0.02984 -0.14478 38 3PY -0.05925 -0.05796 -0.11633 -0.11032 0.02984 39 3PZ -0.08729 0.15120 0.00000 0.00396 -0.00686 40 4XX -0.00532 0.00362 -0.00725 -0.01034 -0.00012 41 4YY -0.00192 0.00891 0.00725 0.01169 -0.00222 42 4ZZ 0.00613 -0.01061 0.00000 -0.00329 0.00570 43 4XY -0.00306 0.00157 -0.00484 0.00121 -0.01411 44 4XZ 0.00035 -0.00532 -0.00505 0.00248 -0.01091 45 4YZ -0.00491 0.00035 -0.00875 -0.00804 0.00248 46 6 C 1S -0.00200 -0.00346 0.00000 0.00277 0.00480 47 2S 0.00411 0.00711 0.00000 -0.00302 -0.00523 48 2PX 0.09409 0.01288 -0.13878 -0.04675 -0.29115 49 2PY -0.09576 0.09409 0.24038 -0.23716 -0.04675 50 2PZ -0.17191 -0.29776 0.00000 0.02230 0.03862 51 3S 0.00117 0.00203 0.00000 -0.03922 -0.06793 52 3PX 0.05796 0.00767 -0.06717 -0.02984 -0.14478 53 3PY -0.05925 0.05796 0.11633 -0.11032 -0.02984 54 3PZ -0.08729 -0.15120 0.00000 0.00396 0.00686 55 4XX -0.00532 -0.00362 0.00725 -0.01034 0.00012 56 4YY -0.00192 -0.00891 -0.00725 0.01169 0.00222 57 4ZZ 0.00613 0.01061 0.00000 -0.00329 -0.00570 58 4XY 0.00306 0.00157 -0.00484 -0.00121 -0.01411 59 4XZ -0.00035 -0.00532 -0.00505 -0.00248 -0.01091 60 4YZ -0.00491 -0.00035 0.00875 -0.00804 -0.00248 61 7 H 1S 0.02406 0.10797 0.14392 0.15601 -0.03619 62 2S 0.01455 0.06136 0.09869 0.13030 -0.03253 63 3PX -0.00151 -0.00043 -0.00280 0.00044 -0.00510 64 3PY -0.00039 0.00425 0.00352 0.00341 -0.00121 65 3PZ -0.00329 0.00327 -0.00217 -0.00250 -0.00001 66 8 H 1S 0.10855 -0.18801 0.00000 -0.02544 0.04407 67 2S 0.06952 -0.12041 0.00000 -0.01643 0.02845 68 3PX -0.00159 -0.00019 -0.00219 0.00061 -0.00474 69 3PY -0.00203 -0.00159 -0.00380 -0.00404 0.00061 70 3PZ 0.00340 -0.00588 0.00000 -0.00089 0.00154 71 9 H 1S -0.10554 0.03315 -0.14392 -0.04666 -0.15320 72 2S -0.06042 0.01808 -0.09869 -0.03698 -0.12911 73 3PX 0.00359 -0.00158 0.00445 0.00267 0.00162 74 3PY 0.00076 -0.00218 -0.00066 -0.00330 0.00431 75 3PZ -0.00118 0.00449 0.00217 0.00126 0.00216 76 10 H 1S 0.10855 0.18801 0.00000 -0.02544 -0.04407 77 2S 0.06952 0.12041 0.00000 -0.01643 -0.02845 78 3PX 0.00159 -0.00019 -0.00219 -0.00061 -0.00474 79 3PY -0.00203 0.00159 0.00380 -0.00404 -0.00061 80 3PZ 0.00340 0.00588 0.00000 -0.00089 -0.00154 81 11 H 1S 0.02406 -0.10797 -0.14392 0.15601 0.03619 82 2S 0.01455 -0.06136 -0.09869 0.13030 0.03253 83 3PX 0.00151 -0.00043 -0.00280 -0.00044 -0.00510 84 3PY -0.00039 -0.00425 -0.00352 0.00341 0.00121 85 3PZ -0.00329 -0.00327 0.00217 -0.00250 0.00001 86 12 H 1S -0.10554 -0.03315 0.14392 -0.04666 0.15320 87 2S -0.06042 -0.01808 0.09869 -0.03698 0.12911 88 3PX -0.00359 -0.00158 0.00445 -0.00267 0.00162 89 3PY 0.00076 0.00218 0.00066 -0.00330 -0.00431 90 3PZ -0.00118 -0.00449 -0.00217 0.00126 -0.00216 91 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 -0.04692 0.00000 0.00000 -0.13809 94 2PY -0.04692 0.00000 0.00000 -0.13809 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.12331 0.00000 0.00000 0.37223 98 3PY 0.12331 0.00000 0.00000 0.37223 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4S 0.00000 0.00000 0.00000 0.00000 0.00000 101 4PX 0.00000 0.03307 0.00000 0.00000 0.04739 102 4PY 0.03307 0.00000 0.00000 0.04739 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 5XX -0.03088 0.00000 0.00000 -0.04142 0.00000 105 5YY 0.03088 0.00000 0.00000 0.04142 0.00000 106 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 5XY 0.00000 -0.03566 0.00000 0.00000 -0.04783 108 5XZ 0.00000 0.01514 0.00000 0.00000 -0.04295 109 5YZ 0.01514 0.00000 0.00000 -0.04295 0.00000 21 22 23 24 25 (A1)--O (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- -0.51513 -0.17626 -0.17626 -0.13428 -0.09932 1 1 C 1S 0.01121 0.08430 0.00000 0.02100 -0.09752 2 2S -0.02389 -0.13413 0.00000 -0.02146 0.15476 3 2PX 0.00000 0.00000 -0.04447 0.00000 0.00000 4 2PY 0.07704 0.26958 0.00000 0.23575 -0.03920 5 2PZ -0.16536 -0.13556 0.00000 -0.13756 0.01171 6 3S -0.05620 -0.95389 0.00000 -0.10369 1.31542 7 3PX 0.00000 0.00000 -0.10599 0.00000 0.00000 8 3PY 0.04469 0.47464 0.00000 0.59711 0.08568 9 3PZ -0.06769 -0.20776 0.00000 -0.31115 0.10164 10 4XX -0.00356 0.00331 0.00000 -0.00169 -0.01167 11 4YY -0.01246 -0.00336 0.00000 0.02184 -0.01367 12 4ZZ 0.01466 0.01913 0.00000 -0.00836 0.00309 13 4XY 0.00000 0.00000 -0.02127 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00954 0.00000 0.00000 15 4YZ -0.00108 -0.00556 0.00000 -0.00281 -0.00851 16 2 H 1S -0.02600 -0.00677 0.05644 0.01227 -0.04365 17 2S -0.02161 0.05697 0.08243 -0.15325 -0.61958 18 3PX -0.00104 -0.00134 0.00093 0.00075 0.00344 19 3PY 0.00172 0.00495 0.00385 0.00897 -0.00204 20 3PZ -0.00257 -0.00066 -0.00369 -0.00499 -0.00061 21 3 H 1S -0.02600 -0.00677 -0.05644 0.01227 -0.04365 22 2S -0.02161 0.05697 -0.08243 -0.15325 -0.61958 23 3PX 0.00104 0.00134 0.00093 -0.00075 -0.00344 24 3PY 0.00172 0.00495 -0.00385 0.00897 -0.00204 25 3PZ -0.00257 -0.00066 0.00369 -0.00499 -0.00061 26 4 H 1S 0.11470 0.06236 0.00000 -0.02943 0.02784 27 2S 0.13850 0.22171 0.00000 -0.40794 -0.36417 28 3PX 0.00000 0.00000 -0.00145 0.00000 0.00000 29 3PY 0.00240 0.00753 0.00000 0.00917 0.00366 30 3PZ 0.00172 -0.00421 0.00000 -0.00151 0.00470 31 5 C 1S 0.01121 -0.04215 0.07301 0.02100 -0.09752 32 2S -0.02389 0.06706 -0.11616 -0.02146 0.15476 33 2PX 0.06672 -0.13599 0.19107 0.20417 -0.03395 34 2PY -0.03852 0.03404 -0.13599 -0.11788 0.01960 35 2PZ -0.16536 0.06778 -0.11740 -0.13756 0.01171 36 3S -0.05620 0.47695 -0.82610 -0.10369 1.31542 37 3PX 0.03870 -0.25142 0.32948 0.51711 0.07421 38 3PY -0.02234 0.03917 -0.25142 -0.29855 -0.04284 39 3PZ -0.06769 0.10388 -0.17992 -0.31115 0.10164 40 4XX -0.01023 -0.01297 -0.00944 0.01596 -0.01317 41 4YY -0.00578 0.01299 0.00940 0.00419 -0.01217 42 4ZZ 0.01466 -0.00957 0.01657 -0.00836 0.00309 43 4XY 0.00445 -0.01088 -0.00243 -0.01176 0.00100 44 4XZ -0.00093 0.00654 -0.00179 -0.00244 -0.00737 45 4YZ 0.00054 0.00576 0.00654 0.00141 0.00426 46 6 C 1S 0.01121 -0.04215 -0.07301 0.02100 -0.09752 47 2S -0.02389 0.06706 0.11616 -0.02146 0.15476 48 2PX -0.06672 0.13599 0.19107 -0.20417 0.03395 49 2PY -0.03852 0.03404 0.13599 -0.11788 0.01960 50 2PZ -0.16536 0.06778 0.11740 -0.13756 0.01171 51 3S -0.05620 0.47695 0.82610 -0.10369 1.31542 52 3PX -0.03870 0.25142 0.32948 -0.51711 -0.07421 53 3PY -0.02234 0.03917 0.25142 -0.29855 -0.04284 54 3PZ -0.06769 0.10388 0.17992 -0.31115 0.10164 55 4XX -0.01023 -0.01297 0.00944 0.01596 -0.01317 56 4YY -0.00578 0.01299 -0.00940 0.00419 -0.01217 57 4ZZ 0.01466 -0.00957 -0.01657 -0.00836 0.00309 58 4XY -0.00445 0.01088 -0.00243 0.01176 -0.00100 59 4XZ 0.00093 -0.00654 -0.00179 0.00244 0.00737 60 4YZ 0.00054 0.00576 -0.00654 0.00141 0.00426 61 7 H 1S -0.02600 0.05226 0.02236 0.01227 -0.04365 62 2S -0.02161 0.04290 0.09055 -0.15325 -0.61958 63 3PX 0.00097 0.00148 0.00503 0.00814 -0.00005 64 3PY -0.00176 0.00085 -0.00370 -0.00384 0.00400 65 3PZ -0.00257 -0.00287 -0.00242 -0.00499 -0.00061 66 8 H 1S 0.11470 -0.03118 0.05401 -0.02943 0.02784 67 2S 0.13850 -0.11085 0.19200 -0.40794 -0.36417 68 3PX 0.00208 -0.00389 0.00529 0.00794 0.00317 69 3PY -0.00120 0.00080 -0.00389 -0.00458 -0.00183 70 3PZ 0.00172 0.00210 -0.00364 -0.00151 0.00470 71 9 H 1S -0.02600 -0.04549 -0.03408 0.01227 -0.04365 72 2S -0.02161 -0.09987 0.00813 -0.15325 -0.61958 73 3PX 0.00201 -0.00496 0.00286 0.00739 -0.00349 74 3PY 0.00004 0.00302 0.00023 -0.00513 -0.00196 75 3PZ -0.00257 0.00353 0.00127 -0.00499 -0.00061 76 10 H 1S 0.11470 -0.03118 -0.05401 -0.02943 0.02784 77 2S 0.13850 -0.11085 -0.19200 -0.40794 -0.36417 78 3PX -0.00208 0.00389 0.00529 -0.00794 -0.00317 79 3PY -0.00120 0.00080 0.00389 -0.00458 -0.00183 80 3PZ 0.00172 0.00210 0.00364 -0.00151 0.00470 81 11 H 1S -0.02600 0.05226 -0.02236 0.01227 -0.04365 82 2S -0.02161 0.04290 -0.09055 -0.15325 -0.61958 83 3PX -0.00097 -0.00148 0.00503 -0.00814 0.00005 84 3PY -0.00176 0.00085 0.00370 -0.00384 0.00400 85 3PZ -0.00257 -0.00287 0.00242 -0.00499 -0.00061 86 12 H 1S -0.02600 -0.04549 0.03408 0.01227 -0.04365 87 2S -0.02161 -0.09987 -0.00813 -0.15325 -0.61958 88 3PX -0.00201 0.00496 0.00286 -0.00739 0.00349 89 3PY 0.00004 0.00302 -0.00023 -0.00513 -0.00196 90 3PZ -0.00257 0.00353 -0.00127 -0.00499 -0.00061 91 13 S 1S 0.02047 0.00000 0.00000 0.04594 -0.01031 92 2S -0.09367 0.00000 0.00000 -0.19602 0.06666 93 2PX 0.00000 0.00000 -0.17723 0.00000 0.00000 94 2PY 0.00000 -0.17723 0.00000 0.00000 0.00000 95 2PZ -0.22528 0.00000 0.00000 0.10470 -0.06759 96 3S 0.22314 0.00000 0.00000 0.57652 -0.06279 97 3PX 0.00000 0.00000 0.50889 0.00000 0.00000 98 3PY 0.00000 0.50889 0.00000 0.00000 0.00000 99 3PZ 0.60708 0.00000 0.00000 -0.32149 0.21652 100 4S 0.20826 0.00000 0.00000 1.21224 -0.64823 101 4PX 0.00000 0.00000 1.06779 0.00000 0.00000 102 4PY 0.00000 1.06779 0.00000 0.00000 0.00000 103 4PZ 0.25068 0.00000 0.00000 -0.73956 0.24656 104 5XX -0.01328 0.10297 0.00000 -0.02916 0.03678 105 5YY -0.01328 -0.10297 0.00000 -0.02916 0.03678 106 5ZZ 0.00444 0.00000 0.00000 0.05957 -0.04782 107 5XY 0.00000 0.00000 0.11890 0.00000 0.00000 108 5XZ 0.00000 0.00000 0.11482 0.00000 0.00000 109 5YZ 0.00000 0.11482 0.00000 0.00000 0.00000 26 27 28 29 30 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- -0.05808 -0.05808 -0.05753 -0.02776 -0.02776 1 1 C 1S 0.00451 0.00000 0.02086 -0.08604 0.00000 2 2S 0.03972 0.00000 -0.00333 0.11601 0.00000 3 2PX 0.00000 0.24245 0.00000 0.00000 0.07816 4 2PY -0.06551 0.00000 0.11150 0.27355 0.00000 5 2PZ 0.03710 0.00000 0.20350 0.03588 0.00000 6 3S -0.33216 0.00000 -0.37767 1.52741 0.00000 7 3PX 0.00000 1.05028 0.00000 0.00000 -0.06473 8 3PY 0.09026 0.00000 0.46977 0.64487 0.00000 9 3PZ 0.19518 0.00000 0.61699 0.24293 0.00000 10 4XX -0.00433 0.00000 -0.00602 -0.02317 0.00000 11 4YY -0.00911 0.00000 0.00711 -0.00440 0.00000 12 4ZZ 0.02496 0.00000 0.01309 0.00102 0.00000 13 4XY 0.00000 -0.03481 0.00000 0.00000 0.01023 14 4XZ 0.00000 -0.00898 0.00000 0.00000 0.00656 15 4YZ -0.00554 0.00000 -0.00288 -0.01368 0.00000 16 2 H 1S -0.02718 0.12487 -0.01709 -0.07416 -0.05131 17 2S -0.07715 1.07215 -0.40280 -1.12045 -0.00214 18 3PX -0.00094 -0.00059 0.00348 0.00938 -0.00270 19 3PY -0.00340 0.00212 0.00448 0.00282 -0.00196 20 3PZ 0.00362 0.00360 0.00305 -0.00394 0.00037 21 3 H 1S -0.02718 -0.12487 -0.01709 -0.07416 0.05131 22 2S -0.07715 -1.07215 -0.40280 -1.12045 0.00214 23 3PX 0.00094 -0.00059 -0.00348 -0.00938 -0.00270 24 3PY -0.00340 -0.00212 0.00448 0.00282 0.00196 25 3PZ 0.00362 -0.00360 0.00305 -0.00394 -0.00037 26 4 H 1S 0.08478 0.00000 0.05140 0.00984 0.00000 27 2S 0.35603 0.00000 0.93050 -0.20941 0.00000 28 3PX 0.00000 0.00784 0.00000 0.00000 -0.00224 29 3PY 0.00063 0.00000 -0.00342 0.00804 0.00000 30 3PZ -0.00100 0.00000 -0.00436 0.00292 0.00000 31 5 C 1S -0.00226 -0.00391 0.02086 0.04302 -0.07451 32 2S -0.01986 -0.03440 -0.00333 -0.05801 0.10047 33 2PX -0.07662 0.10974 0.09656 -0.08461 0.22471 34 2PY -0.19821 0.07662 -0.05575 0.12701 -0.08461 35 2PZ -0.01855 -0.03213 0.20350 -0.01794 0.03107 36 3S 0.16608 0.28766 -0.37767 -0.76370 1.32278 37 3PX -0.49387 0.19487 0.40683 -0.30727 0.46747 38 3PY -0.76514 0.49387 -0.23488 0.11267 -0.30727 39 3PZ -0.09759 -0.16903 0.61699 -0.12146 0.21038 40 4XX 0.02657 -0.00620 0.00383 0.01119 -0.00404 41 4YY -0.01985 0.01784 -0.00274 0.00259 -0.01984 42 4ZZ -0.01248 -0.02162 0.01309 -0.00051 0.00088 43 4XY 0.01388 -0.01077 -0.00657 0.00912 -0.00557 44 4XZ 0.00629 0.00191 -0.00250 0.00877 -0.00862 45 4YZ 0.00535 -0.00629 0.00144 0.00150 0.00877 46 6 C 1S -0.00226 0.00391 0.02086 0.04302 0.07451 47 2S -0.01986 0.03440 -0.00333 -0.05801 -0.10047 48 2PX 0.07662 0.10974 -0.09656 0.08461 0.22471 49 2PY -0.19821 -0.07662 -0.05575 0.12701 0.08461 50 2PZ -0.01855 0.03213 0.20350 -0.01794 -0.03107 51 3S 0.16608 -0.28766 -0.37767 -0.76370 -1.32278 52 3PX 0.49387 0.19487 -0.40683 0.30727 0.46747 53 3PY -0.76514 -0.49387 -0.23488 0.11267 0.30727 54 3PZ -0.09759 0.16903 0.61699 -0.12146 -0.21038 55 4XX 0.02657 0.00620 0.00383 0.01119 0.00404 56 4YY -0.01985 -0.01784 -0.00274 0.00259 0.01984 57 4ZZ -0.01248 0.02162 0.01309 -0.00051 -0.00088 58 4XY -0.01388 -0.01077 0.00657 -0.00912 -0.00557 59 4XZ -0.00629 0.00191 0.00250 -0.00877 -0.00862 60 4YZ 0.00535 0.00629 0.00144 0.00150 -0.00877 61 7 H 1S -0.09455 0.08597 -0.01709 -0.00736 -0.08988 62 2S -0.88994 0.60289 -0.40280 0.55838 -0.97141 63 3PX 0.00037 0.00373 0.00562 -0.00620 0.00465 64 3PY 0.00092 -0.00155 0.00078 -0.00453 0.00514 65 3PZ -0.00493 -0.00134 0.00305 0.00229 -0.00323 66 8 H 1S -0.04239 -0.07342 0.05140 -0.00492 0.00852 67 2S -0.17802 -0.30833 0.93050 0.10471 -0.18136 68 3PX -0.00367 0.00149 -0.00296 -0.00445 0.00547 69 3PY -0.00572 0.00367 0.00171 0.00033 -0.00445 70 3PZ 0.00050 0.00087 -0.00436 -0.00146 0.00253 71 9 H 1S 0.12173 -0.03889 -0.01709 0.08152 -0.03857 72 2S 0.96708 -0.46926 -0.40280 0.56208 -0.96927 73 3PX 0.00308 0.00107 0.00214 0.00142 -0.00177 74 3PY -0.00174 -0.00190 -0.00526 0.00190 -0.00991 75 3PZ 0.00130 -0.00494 0.00305 0.00165 -0.00360 76 10 H 1S -0.04239 0.07342 0.05140 -0.00492 -0.00852 77 2S -0.17802 0.30833 0.93050 0.10471 0.18136 78 3PX 0.00367 0.00149 0.00296 0.00445 0.00547 79 3PY -0.00572 -0.00367 0.00171 0.00033 0.00445 80 3PZ 0.00050 -0.00087 -0.00436 -0.00146 -0.00253 81 11 H 1S -0.09455 -0.08597 -0.01709 -0.00736 0.08988 82 2S -0.88994 -0.60289 -0.40280 0.55838 0.97141 83 3PX -0.00037 0.00373 -0.00562 0.00620 0.00465 84 3PY 0.00092 0.00155 0.00078 -0.00453 -0.00514 85 3PZ -0.00493 0.00134 0.00305 0.00229 0.00323 86 12 H 1S 0.12173 0.03889 -0.01709 0.08152 0.03857 87 2S 0.96708 0.46926 -0.40280 0.56208 0.96927 88 3PX -0.00308 0.00107 -0.00214 -0.00142 -0.00177 89 3PY -0.00174 0.00190 -0.00526 0.00190 0.00991 90 3PZ 0.00130 0.00494 0.00305 0.00165 0.00360 91 13 S 1S 0.00000 0.00000 0.01323 0.00000 0.00000 92 2S 0.00000 0.00000 -0.05776 0.00000 0.00000 93 2PX 0.00000 -0.02749 0.00000 0.00000 -0.06322 94 2PY 0.02749 0.00000 0.00000 -0.06322 0.00000 95 2PZ 0.00000 0.00000 0.03432 0.00000 0.00000 96 3S 0.00000 0.00000 0.16520 0.00000 0.00000 97 3PX 0.00000 0.11364 0.00000 0.00000 0.21765 98 3PY -0.11364 0.00000 0.00000 0.21765 0.00000 99 3PZ 0.00000 0.00000 -0.08952 0.00000 0.00000 100 4S 0.00000 0.00000 0.45714 0.00000 0.00000 101 4PX 0.00000 -0.43760 0.00000 0.00000 -0.00544 102 4PY 0.43760 0.00000 0.00000 -0.00544 0.00000 103 4PZ 0.00000 0.00000 -0.65869 0.00000 0.00000 104 5XX -0.08562 0.00000 0.02603 -0.01685 0.00000 105 5YY 0.08562 0.00000 0.02603 0.01685 0.00000 106 5ZZ 0.00000 0.00000 -0.04966 0.00000 0.00000 107 5XY 0.00000 0.09887 0.00000 0.00000 -0.01946 108 5XZ 0.00000 -0.08894 0.00000 0.00000 0.04672 109 5YZ 0.08894 0.00000 0.00000 0.04672 0.00000 31 32 33 34 35 (E)--V (E)--V (A2)--V (A1)--V (E)--V Eigenvalues -- -0.00493 -0.00493 0.01358 0.16086 0.17615 1 1 C 1S 0.00000 0.03976 0.00000 -0.00428 0.00000 2 2S 0.00000 -0.07407 0.00000 -0.04656 0.00000 3 2PX 0.11728 0.00000 0.27795 0.00000 0.13627 4 2PY 0.00000 -0.00466 0.00000 0.12502 0.00000 5 2PZ 0.00000 0.30685 0.00000 0.01275 0.00000 6 3S 0.00000 -0.60456 0.00000 0.34893 0.00000 7 3PX 0.32055 0.00000 0.76653 0.00000 -0.17094 8 3PY 0.00000 0.08813 0.00000 -0.07155 0.00000 9 3PZ 0.00000 1.05313 0.00000 -0.07993 0.00000 10 4XX 0.00000 -0.00967 0.00000 -0.02234 0.00000 11 4YY 0.00000 -0.00977 0.00000 0.01417 0.00000 12 4ZZ 0.00000 0.02848 0.00000 -0.00685 0.00000 13 4XY 0.01081 0.00000 -0.01289 0.00000 -0.01073 14 4XZ -0.01027 0.00000 -0.00833 0.00000 -0.00352 15 4YZ 0.00000 0.00127 0.00000 0.00407 0.00000 16 2 H 1S -0.00434 -0.03384 0.06900 -0.03033 0.03167 17 2S 0.31932 -0.19931 0.89651 -0.13213 0.21036 18 3PX -0.00090 0.00207 -0.00167 0.00840 -0.00152 19 3PY -0.00176 -0.00017 0.00569 0.00031 0.01772 20 3PZ 0.00352 0.00875 0.00470 0.00461 -0.00267 21 3 H 1S 0.00434 -0.03384 -0.06900 -0.03033 -0.03167 22 2S -0.31932 -0.19931 -0.89651 -0.13213 -0.21036 23 3PX -0.00090 -0.00207 -0.00167 -0.00840 -0.00152 24 3PY 0.00176 -0.00017 -0.00569 0.00031 -0.01772 25 3PZ -0.00352 0.00875 -0.00470 0.00461 0.00267 26 4 H 1S 0.00000 0.13837 0.00000 -0.01440 0.00000 27 2S 0.00000 1.68473 0.00000 0.09731 0.00000 28 3PX 0.00885 0.00000 0.00761 0.00000 0.00644 29 3PY 0.00000 -0.00126 0.00000 0.01288 0.00000 30 3PZ 0.00000 -0.00810 0.00000 -0.00246 0.00000 31 5 C 1S 0.03443 -0.01988 0.00000 -0.00428 -0.03031 32 2S -0.06415 0.03704 0.00000 -0.04656 0.15470 33 2PX 0.02583 0.05280 -0.13897 0.10827 0.04730 34 2PY 0.05280 0.08680 -0.24071 -0.06251 0.05137 35 2PZ 0.26574 -0.15343 0.00000 0.01275 -0.08277 36 3S -0.52357 0.30228 0.00000 0.34893 -0.19451 37 3PX 0.14623 0.10064 -0.38326 -0.06196 -0.06130 38 3PY 0.10064 0.26245 -0.66383 0.03577 -0.06330 39 3PZ 0.91204 -0.52656 0.00000 -0.07993 0.00339 40 4XX -0.00438 0.01189 0.00967 0.00505 -0.04183 41 4YY -0.01245 -0.00218 -0.00967 -0.01321 0.00519 42 4ZZ 0.02467 -0.01424 0.00000 -0.00685 0.02459 43 4XY 0.00275 0.00466 0.00645 -0.01826 0.03628 44 4XZ -0.00162 -0.00500 0.00416 0.00352 0.03380 45 4YZ -0.00500 -0.00739 0.00721 -0.00203 -0.02155 46 6 C 1S -0.03443 -0.01988 0.00000 -0.00428 0.03031 47 2S 0.06415 0.03704 0.00000 -0.04656 -0.15470 48 2PX 0.02583 -0.05280 -0.13897 -0.10827 0.04730 49 2PY -0.05280 0.08680 0.24071 -0.06251 -0.05137 50 2PZ -0.26574 -0.15343 0.00000 0.01275 0.08277 51 3S 0.52357 0.30228 0.00000 0.34893 0.19451 52 3PX 0.14623 -0.10064 -0.38326 0.06196 -0.06130 53 3PY -0.10064 0.26245 0.66383 0.03577 0.06330 54 3PZ -0.91204 -0.52656 0.00000 -0.07993 -0.00339 55 4XX 0.00438 0.01189 -0.00967 0.00505 0.04183 56 4YY 0.01245 -0.00218 0.00967 -0.01321 -0.00519 57 4ZZ -0.02467 -0.01424 0.00000 -0.00685 -0.02459 58 4XY 0.00275 -0.00466 0.00645 0.01826 0.03628 59 4XZ -0.00162 0.00500 0.00416 -0.00352 0.03380 60 4YZ 0.00500 -0.00739 -0.00721 -0.00203 0.02155 61 7 H 1S -0.03147 0.01316 -0.06900 -0.03033 0.03891 62 2S -0.01295 0.37620 -0.89651 -0.13213 -0.14472 63 3PX -0.00021 -0.00215 -0.00409 0.00447 -0.00709 64 3PY 0.00168 -0.00085 0.00429 0.00712 0.00214 65 3PZ 0.00934 -0.00133 -0.00470 0.00461 0.01018 66 8 H 1S 0.11984 -0.06919 0.00000 -0.01440 0.09713 67 2S 1.45902 -0.84236 0.00000 0.09731 -0.25102 68 3PX 0.00127 0.00438 -0.00380 0.01116 -0.00848 69 3PY 0.00438 0.00632 -0.00659 -0.00644 0.00862 70 3PZ -0.00701 0.00405 0.00000 -0.00246 0.00762 71 9 H 1S -0.02713 0.02068 0.06900 -0.03033 0.00724 72 2S -0.33227 -0.17688 0.89651 -0.13213 -0.35508 73 3PX -0.00049 0.00152 0.00576 -0.00393 -0.02150 74 3PY -0.00231 -0.00058 -0.00140 -0.00743 0.01262 75 3PZ 0.00582 -0.00742 0.00470 0.00461 0.01285 76 10 H 1S -0.11984 -0.06919 0.00000 -0.01440 -0.09713 77 2S -1.45902 -0.84236 0.00000 0.09731 0.25102 78 3PX 0.00127 -0.00438 -0.00380 -0.01116 -0.00848 79 3PY -0.00438 0.00632 0.00659 -0.00644 -0.00862 80 3PZ 0.00701 0.00405 0.00000 -0.00246 -0.00762 81 11 H 1S 0.03147 0.01316 0.06900 -0.03033 -0.03891 82 2S 0.01295 0.37620 0.89651 -0.13213 0.14472 83 3PX -0.00021 0.00215 -0.00409 -0.00447 -0.00709 84 3PY -0.00168 -0.00085 -0.00429 0.00712 -0.00214 85 3PZ -0.00934 -0.00133 0.00470 0.00461 -0.01018 86 12 H 1S 0.02713 0.02068 -0.06900 -0.03033 -0.00724 87 2S 0.33227 -0.17688 -0.89651 -0.13213 0.35508 88 3PX -0.00049 -0.00152 0.00576 0.00393 -0.02150 89 3PY 0.00231 -0.00058 0.00140 -0.00743 -0.01262 90 3PZ -0.00582 -0.00742 -0.00470 0.00461 -0.01285 91 13 S 1S 0.00000 0.00000 0.00000 -0.02382 0.00000 92 2S 0.00000 0.00000 0.00000 0.04040 0.00000 93 2PX 0.04156 0.00000 0.00000 0.00000 0.25109 94 2PY 0.00000 0.04156 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.25842 0.00000 96 3S 0.00000 0.00000 0.00000 -0.51293 0.00000 97 3PX -0.13070 0.00000 0.00000 0.00000 -1.09033 98 3PY 0.00000 -0.13070 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -1.06312 0.00000 100 4S 0.00000 0.00000 0.00000 0.35924 0.00000 101 4PX -0.38915 0.00000 0.00000 0.00000 1.70689 102 4PY 0.00000 -0.38915 0.00000 0.00000 0.00000 103 4PZ 0.00000 0.00000 0.00000 1.40259 0.00000 104 5XX 0.00000 -0.06558 0.00000 -0.08169 0.00000 105 5YY 0.00000 0.06558 0.00000 -0.08169 0.00000 106 5ZZ 0.00000 0.00000 0.00000 0.12141 0.00000 107 5XY -0.07572 0.00000 0.00000 0.00000 0.07325 108 5XZ 0.03888 0.00000 0.00000 0.00000 0.15738 109 5YZ 0.00000 0.03888 0.00000 0.00000 0.00000 36 37 38 39 40 (E)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 0.17615 0.23369 0.23369 0.25272 0.37267 1 1 C 1S -0.03500 -0.01618 0.00000 -0.00612 -0.00221 2 2S 0.17863 -0.00732 0.00000 -0.00870 0.11393 3 2PX 0.00000 0.00000 -0.49470 0.00000 0.00000 4 2PY 0.01764 0.27046 0.00000 0.29924 -0.44783 5 2PZ -0.09557 0.27096 0.00000 0.16294 0.27594 6 3S -0.22460 0.29356 0.00000 0.02210 -0.58467 7 3PX 0.00000 0.00000 0.60095 0.00000 0.00000 8 3PY -0.02475 -0.35450 0.00000 -0.20778 1.21539 9 3PZ 0.00391 -0.15247 0.00000 -0.36785 -0.63147 10 4XX 0.02383 0.01739 0.00000 0.02651 -0.00037 11 4YY -0.06614 -0.01199 0.00000 -0.00399 0.03194 12 4ZZ 0.02840 -0.03254 0.00000 -0.05024 -0.01161 13 4XY 0.00000 0.00000 -0.06045 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01556 0.00000 0.00000 15 4YZ 0.04624 0.02068 0.00000 0.05042 -0.00516 16 2 H 1S 0.02664 0.06659 0.23199 0.12031 -0.06692 17 2S -0.28856 -0.16301 -0.13540 -0.13893 -0.19328 18 3PX -0.00109 0.01092 0.01729 0.00631 -0.00234 19 3PY -0.01856 -0.01061 -0.00633 -0.00682 0.00175 20 3PZ 0.01330 -0.00304 -0.00574 -0.00552 -0.00144 21 3 H 1S 0.02664 0.06659 -0.23199 0.12031 -0.06692 22 2S -0.28856 -0.16301 0.13540 -0.13893 -0.19328 23 3PX 0.00109 -0.01092 0.01729 -0.00631 0.00234 24 3PY -0.01856 -0.01061 0.00633 -0.00682 0.00175 25 3PZ 0.01330 -0.00304 0.00574 -0.00552 -0.00144 26 4 H 1S 0.11215 -0.11668 0.00000 -0.21904 -0.17740 27 2S -0.28985 0.12536 0.00000 -0.15922 -0.24959 28 3PX 0.00000 0.00000 0.00804 0.00000 0.00000 29 3PY -0.01345 -0.00079 0.00000 -0.02188 -0.00987 30 3PZ 0.00880 -0.01411 0.00000 -0.00183 -0.00688 31 5 C 1S 0.01750 0.00809 -0.01401 -0.00612 -0.00221 32 2S -0.08931 0.00366 -0.00634 -0.00870 0.11393 33 2PX 0.05137 -0.33132 0.07917 0.25915 -0.38783 34 2PY 0.10661 -0.30341 -0.33132 -0.14962 0.22391 35 2PZ 0.04779 -0.13548 0.23465 0.16294 0.27594 36 3S 0.11230 -0.14678 0.25423 0.02210 -0.58467 37 3PX -0.06330 0.41372 -0.11564 -0.17994 1.05256 38 3PY -0.13439 0.36209 0.41372 0.10389 -0.60770 39 3PZ -0.00195 0.07624 -0.13205 -0.36785 -0.63147 40 4XX 0.01485 -0.03694 -0.02669 0.00363 0.02386 41 4YY 0.00630 0.03424 0.03137 0.01888 0.00771 42 4ZZ -0.01420 0.01627 -0.02818 -0.05024 -0.01161 43 4XY -0.02714 -0.03352 -0.00239 0.01525 -0.01615 44 4XZ -0.02155 -0.01569 0.01162 0.04366 -0.00447 45 4YZ 0.00892 -0.00650 -0.01569 -0.02521 0.00258 46 6 C 1S 0.01750 0.00809 0.01401 -0.00612 -0.00221 47 2S -0.08931 0.00366 0.00634 -0.00870 0.11393 48 2PX -0.05137 0.33132 0.07917 -0.25915 0.38783 49 2PY 0.10661 -0.30341 0.33132 -0.14962 0.22391 50 2PZ 0.04779 -0.13548 -0.23465 0.16294 0.27594 51 3S 0.11230 -0.14678 -0.25423 0.02210 -0.58467 52 3PX 0.06330 -0.41372 -0.11564 0.17994 -1.05256 53 3PY -0.13439 0.36209 -0.41372 0.10389 -0.60770 54 3PZ -0.00195 0.07624 0.13205 -0.36785 -0.63147 55 4XX 0.01485 -0.03694 0.02669 0.00363 0.02386 56 4YY 0.00630 0.03424 -0.03137 0.01888 0.00771 57 4ZZ -0.01420 0.01627 0.02818 -0.05024 -0.01161 58 4XY 0.02714 0.03352 -0.00239 -0.01525 0.01615 59 4XZ 0.02155 0.01569 0.01162 -0.04366 0.00447 60 4YZ 0.00892 -0.00650 0.01569 -0.02521 0.00258 61 7 H 1S 0.01411 0.16762 0.17367 0.12031 -0.06692 62 2S 0.32646 -0.03575 -0.20887 -0.13893 -0.19328 63 3PX 0.02094 0.00460 -0.00164 -0.00275 0.00035 64 3PY -0.01298 0.00833 0.02185 0.00887 -0.00290 65 3PZ -0.00896 -0.00346 -0.00550 -0.00552 -0.00144 66 8 H 1S -0.05608 0.05834 -0.10105 -0.21904 -0.17740 67 2S 0.14493 -0.06268 0.10856 -0.15922 -0.24959 68 3PX 0.00862 0.00382 0.00142 -0.01895 -0.00854 69 3PY 0.00147 0.00583 0.00382 0.01094 0.00493 70 3PZ -0.00440 0.00705 -0.01222 -0.00183 -0.00688 71 9 H 1S -0.04075 -0.23421 -0.05832 0.12031 -0.06692 72 2S -0.03790 0.19876 -0.07347 -0.13893 -0.19328 73 3PX -0.00618 0.01955 -0.00562 -0.00906 0.00269 74 3PY 0.00143 0.01231 0.00231 -0.00205 0.00115 75 3PZ -0.00434 0.00649 0.00024 -0.00552 -0.00144 76 10 H 1S -0.05608 0.05834 0.10105 -0.21904 -0.17740 77 2S 0.14493 -0.06268 -0.10856 -0.15922 -0.24959 78 3PX -0.00862 -0.00382 0.00142 0.01895 0.00854 79 3PY 0.00147 0.00583 -0.00382 0.01094 0.00493 80 3PZ -0.00440 0.00705 0.01222 -0.00183 -0.00688 81 11 H 1S 0.01411 0.16762 -0.17367 0.12031 -0.06692 82 2S 0.32646 -0.03575 0.20887 -0.13893 -0.19328 83 3PX -0.02094 -0.00460 -0.00164 0.00275 -0.00035 84 3PY -0.01298 0.00833 -0.02185 0.00887 -0.00290 85 3PZ -0.00896 -0.00346 0.00550 -0.00552 -0.00144 86 12 H 1S -0.04075 -0.23421 0.05832 0.12031 -0.06692 87 2S -0.03790 0.19876 0.07347 -0.13893 -0.19328 88 3PX 0.00618 -0.01955 -0.00562 0.00906 -0.00269 89 3PY 0.00143 0.01231 -0.00231 -0.00205 0.00115 90 3PZ -0.00434 0.00649 -0.00024 -0.00552 -0.00144 91 13 S 1S 0.00000 0.00000 0.00000 -0.01759 -0.02821 92 2S 0.00000 0.00000 0.00000 -0.03542 -0.01105 93 2PX 0.00000 0.00000 0.03911 0.00000 0.00000 94 2PY 0.25109 0.03911 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.08658 -0.04552 96 3S 0.00000 0.00000 0.00000 -0.55117 -0.82443 97 3PX 0.00000 0.00000 -0.17722 0.00000 0.00000 98 3PY -1.09033 -0.17722 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.38986 0.10821 100 4S 0.00000 0.00000 0.00000 1.02961 3.64272 101 4PX 0.00000 0.00000 -0.19675 0.00000 0.00000 102 4PY 1.70689 -0.19675 0.00000 0.00000 0.00000 103 4PZ 0.00000 0.00000 0.00000 -0.36538 -1.16714 104 5XX 0.06344 0.20502 0.00000 -0.23260 -0.04439 105 5YY -0.06344 -0.20502 0.00000 -0.23260 -0.04439 106 5ZZ 0.00000 0.00000 0.00000 0.29893 0.12404 107 5XY 0.00000 0.00000 0.23674 0.00000 0.00000 108 5XZ 0.00000 0.00000 -0.11904 0.00000 0.00000 109 5YZ 0.15738 -0.11904 0.00000 0.00000 0.00000 41 42 43 44 45 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.39644 0.39644 0.45546 0.48795 0.48795 1 1 C 1S -0.01477 0.00000 0.01937 -0.02444 0.00000 2 2S 0.10758 0.00000 0.01442 -0.08844 0.00000 3 2PX 0.00000 0.05065 0.00000 0.00000 -0.40194 4 2PY -0.46141 0.00000 0.00038 -0.15461 0.00000 5 2PZ 0.41098 0.00000 -0.36638 -0.44304 0.00000 6 3S -0.20395 0.00000 -1.07944 0.62405 0.00000 7 3PX 0.00000 -0.16189 0.00000 0.00000 1.14318 8 3PY 1.21697 0.00000 1.28265 0.55898 0.00000 9 3PZ -1.02553 0.00000 0.65455 1.07136 0.00000 10 4XX -0.00993 0.00000 -0.02098 -0.08838 0.00000 11 4YY 0.07115 0.00000 -0.00490 0.03504 0.00000 12 4ZZ -0.02865 0.00000 -0.00420 0.01413 0.00000 13 4XY 0.00000 -0.00854 0.00000 0.00000 0.02595 14 4XZ 0.00000 0.00512 0.00000 0.00000 -0.07460 15 4YZ -0.04474 0.00000 0.05822 -0.01966 0.00000 16 2 H 1S -0.16405 0.02239 -0.09288 -0.30178 0.13567 17 2S -0.27785 0.08025 -0.44387 -0.22458 0.38691 18 3PX 0.00425 -0.00037 0.00253 0.01466 0.02857 19 3PY -0.00166 0.01510 0.00756 0.02534 -0.01387 20 3PZ -0.00841 -0.00918 0.01892 0.01261 0.01387 21 3 H 1S -0.16405 -0.02239 -0.09288 -0.30178 -0.13567 22 2S -0.27785 -0.08025 -0.44387 -0.22458 -0.38691 23 3PX -0.00425 -0.00037 -0.00253 -0.01466 0.02857 24 3PY -0.00166 -0.01510 0.00756 0.02534 0.01387 25 3PZ -0.00841 0.00918 0.01892 0.01261 -0.01387 26 4 H 1S -0.29703 0.00000 0.04253 0.03137 0.00000 27 2S -0.34446 0.00000 0.15088 0.33322 0.00000 28 3PX 0.00000 -0.00220 0.00000 0.00000 0.03530 29 3PY 0.01527 0.00000 -0.03214 0.00874 0.00000 30 3PZ -0.01396 0.00000 0.03644 0.04725 0.00000 31 5 C 1S 0.00738 -0.01279 0.01937 0.01222 -0.02117 32 2S -0.05379 0.09317 0.01442 0.04422 -0.07659 33 2PX 0.22173 -0.33340 0.00032 -0.10710 -0.21644 34 2PY -0.07737 0.22173 -0.00019 -0.34011 -0.10710 35 2PZ -0.20549 0.35592 -0.36638 0.22152 -0.38368 36 3S 0.10197 -0.17662 -1.07944 -0.31203 0.54044 37 3PX -0.59706 0.87225 1.11081 0.25297 0.70503 38 3PY 0.18283 -0.59706 -0.64132 0.99713 0.25297 39 3PZ 0.51277 -0.88814 0.65455 -0.53568 0.92782 40 4XX -0.03099 0.04086 -0.00892 0.01476 0.01336 41 4YY 0.00038 0.01216 -0.01696 0.01190 -0.05955 42 4ZZ 0.01432 -0.02481 -0.00420 -0.00707 0.01224 43 4XY 0.01657 -0.03724 -0.00804 0.04209 -0.04695 44 4XZ 0.02159 -0.03228 0.05042 -0.02379 -0.03339 45 4YZ -0.00735 0.02159 -0.02911 -0.06086 -0.02379 46 6 C 1S 0.00738 0.01279 0.01937 0.01222 0.02117 47 2S -0.05379 -0.09317 0.01442 0.04422 0.07659 48 2PX -0.22173 -0.33340 -0.00032 0.10710 -0.21644 49 2PY -0.07737 -0.22173 -0.00019 -0.34011 0.10710 50 2PZ -0.20549 -0.35592 -0.36638 0.22152 0.38368 51 3S 0.10197 0.17662 -1.07944 -0.31203 -0.54044 52 3PX 0.59706 0.87225 -1.11081 -0.25297 0.70503 53 3PY 0.18283 0.59706 -0.64132 0.99713 -0.25297 54 3PZ 0.51277 0.88814 0.65455 -0.53568 -0.92782 55 4XX -0.03099 -0.04086 -0.00892 0.01476 -0.01336 56 4YY 0.00038 -0.01216 -0.01696 0.01190 0.05955 57 4ZZ 0.01432 0.02481 -0.00420 -0.00707 -0.01224 58 4XY -0.01657 -0.03724 0.00804 -0.04209 -0.04695 59 4XZ -0.02159 -0.03228 -0.05042 0.02379 -0.03339 60 4YZ -0.00735 -0.02159 -0.02911 -0.06086 0.02379 61 7 H 1S 0.10141 -0.13087 -0.09288 0.26838 -0.19351 62 2S 0.20842 -0.20050 -0.44387 0.44737 -0.00103 63 3PX 0.01082 0.00704 0.00781 -0.01267 0.02649 64 3PY -0.00907 -0.00003 -0.00159 0.02742 0.01586 65 3PZ -0.00374 -0.01187 0.01892 0.00571 0.01786 66 8 H 1S 0.14851 -0.25723 0.04253 -0.01569 0.02717 67 2S 0.17223 -0.29831 0.15088 -0.16661 0.28857 68 3PX -0.00756 0.01091 -0.02783 0.01150 0.01538 69 3PY 0.00217 -0.00756 0.01607 0.02866 0.01150 70 3PZ 0.00698 -0.01209 0.03644 -0.02362 0.04092 71 9 H 1S 0.06263 -0.15326 -0.09288 0.03340 -0.32918 72 2S 0.06943 -0.28075 -0.44387 -0.22279 -0.38795 73 3PX -0.00970 -0.00972 0.00528 0.01547 0.02581 74 3PY 0.00769 0.00115 -0.00597 0.02810 -0.01306 75 3PZ 0.01215 -0.00270 0.01892 -0.01832 0.00399 76 10 H 1S 0.14851 0.25723 0.04253 -0.01569 -0.02717 77 2S 0.17223 0.29831 0.15088 -0.16661 -0.28857 78 3PX 0.00756 0.01091 0.02783 -0.01150 0.01538 79 3PY 0.00217 0.00756 0.01607 0.02866 -0.01150 80 3PZ 0.00698 0.01209 0.03644 -0.02362 -0.04092 81 11 H 1S 0.10141 0.13087 -0.09288 0.26838 0.19351 82 2S 0.20842 0.20050 -0.44387 0.44737 0.00103 83 3PX -0.01082 0.00704 -0.00781 0.01267 0.02649 84 3PY -0.00907 0.00003 -0.00159 0.02742 -0.01586 85 3PZ -0.00374 0.01187 0.01892 0.00571 -0.01786 86 12 H 1S 0.06263 0.15326 -0.09288 0.03340 0.32918 87 2S 0.06943 0.28075 -0.44387 -0.22279 0.38795 88 3PX 0.00970 -0.00972 -0.00528 -0.01547 0.02581 89 3PY 0.00769 -0.00115 -0.00597 0.02810 0.01306 90 3PZ 0.01215 0.00270 0.01892 -0.01832 -0.00399 91 13 S 1S 0.00000 0.00000 -0.04986 0.00000 0.00000 92 2S 0.00000 0.00000 -0.12882 0.00000 0.00000 93 2PX 0.00000 0.11076 0.00000 0.00000 0.03156 94 2PY 0.11076 0.00000 0.00000 0.03156 0.00000 95 2PZ 0.00000 0.00000 -0.04991 0.00000 0.00000 96 3S 0.00000 0.00000 -1.72102 0.00000 0.00000 97 3PX 0.00000 -0.37248 0.00000 0.00000 -0.10973 98 3PY -0.37248 0.00000 0.00000 -0.10973 0.00000 99 3PZ 0.00000 0.00000 0.32371 0.00000 0.00000 100 4S 0.00000 0.00000 5.15690 0.00000 0.00000 101 4PX 0.00000 1.64163 0.00000 0.00000 -0.63966 102 4PY 1.64163 0.00000 0.00000 -0.63966 0.00000 103 4PZ 0.00000 0.00000 -2.67273 0.00000 0.00000 104 5XX -0.11013 0.00000 -0.13633 -0.26401 0.00000 105 5YY 0.11013 0.00000 -0.13633 0.26401 0.00000 106 5ZZ 0.00000 0.00000 -0.03168 0.00000 0.00000 107 5XY 0.00000 -0.12716 0.00000 0.00000 -0.30485 108 5XZ 0.00000 -0.24952 0.00000 0.00000 0.05438 109 5YZ -0.24952 0.00000 0.00000 0.05438 0.00000 46 47 48 49 50 (A1)--V (A2)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.56394 0.58599 0.59307 0.59307 0.65038 1 1 C 1S 0.01811 0.00000 0.00000 -0.00208 -0.00445 2 2S 0.12011 0.00000 0.00000 0.02562 -0.17650 3 2PX 0.00000 -0.38133 0.10003 0.00000 0.00000 4 2PY -0.26954 0.00000 0.00000 -0.16038 -0.35360 5 2PZ -0.16275 0.00000 0.00000 -0.18983 -0.22827 6 3S -0.24188 0.00000 0.00000 0.07001 0.55740 7 3PX 0.00000 1.16247 -0.31660 0.00000 0.00000 8 3PY 0.14661 0.00000 0.00000 0.39314 0.62155 9 3PZ 0.53424 0.00000 0.00000 0.83148 0.53612 10 4XX 0.03070 0.00000 0.00000 -0.07230 0.10677 11 4YY 0.03746 0.00000 0.00000 0.06345 -0.00261 12 4ZZ -0.00878 0.00000 0.00000 0.01366 -0.11550 13 4XY 0.00000 -0.04584 -0.08921 0.00000 0.00000 14 4XZ 0.00000 -0.08987 0.07239 0.00000 0.00000 15 4YZ 0.08410 0.00000 0.00000 0.08321 0.06085 16 2 H 1S 0.24679 0.30544 0.03870 -0.09433 0.23375 17 2S -0.19869 0.23140 -0.28655 -0.19823 -0.70867 18 3PX -0.01792 0.02966 -0.01148 0.02252 -0.03844 19 3PY 0.01544 -0.00211 0.00274 0.02589 0.00572 20 3PZ 0.02333 0.01659 -0.01131 0.04442 0.00136 21 3 H 1S 0.24679 -0.30544 -0.03870 -0.09433 0.23375 22 2S -0.19869 -0.23140 0.28655 -0.19823 -0.70867 23 3PX 0.01792 0.02966 -0.01148 -0.02252 0.03844 24 3PY 0.01544 0.00211 -0.00274 0.02589 0.00572 25 3PZ 0.02333 -0.01659 0.01131 0.04442 0.00136 26 4 H 1S 0.11300 0.00000 0.00000 0.24043 -0.29682 27 2S 0.44467 0.00000 0.00000 0.35716 0.62459 28 3PX 0.00000 0.05855 -0.03410 0.00000 0.00000 29 3PY -0.01190 0.00000 0.00000 -0.00513 -0.01958 30 3PZ 0.00905 0.00000 0.00000 0.01189 0.03561 31 5 C 1S 0.01811 0.00000 -0.00180 0.00104 0.00223 32 2S 0.12011 0.00000 0.02219 -0.01281 0.08825 33 2PX -0.23343 0.19066 -0.09528 0.11276 -0.04401 34 2PY 0.13477 0.33024 0.11276 0.03492 -0.42983 35 2PZ -0.16275 0.00000 -0.16439 0.09491 0.11413 36 3S -0.24188 0.00000 0.06063 -0.03500 -0.27870 37 3PX 0.12697 -0.58123 0.21571 -0.30733 0.05323 38 3PY -0.07331 -1.00673 -0.30733 -0.13917 0.71374 39 3PZ 0.53424 0.00000 0.72008 -0.41574 -0.26806 40 4XX 0.03577 0.03438 -0.00790 -0.07270 0.05797 41 4YY 0.03239 -0.03438 0.00023 0.07713 -0.11005 42 4ZZ -0.00878 0.00000 0.01183 -0.00683 0.05775 43 4XY -0.00338 0.02292 -0.08108 -0.00469 0.01955 44 4XZ 0.07284 0.04494 0.08051 -0.00469 0.01980 45 4YZ -0.04205 0.07783 -0.00469 0.07510 0.09514 46 6 C 1S 0.01811 0.00000 0.00180 0.00104 0.00223 47 2S 0.12011 0.00000 -0.02219 -0.01281 0.08825 48 2PX 0.23343 0.19066 -0.09528 -0.11276 0.04401 49 2PY 0.13477 -0.33024 -0.11276 0.03492 -0.42983 50 2PZ -0.16275 0.00000 0.16439 0.09491 0.11413 51 3S -0.24188 0.00000 -0.06063 -0.03500 -0.27870 52 3PX -0.12697 -0.58123 0.21571 0.30733 -0.05323 53 3PY -0.07331 1.00673 0.30733 -0.13917 0.71374 54 3PZ 0.53424 0.00000 -0.72008 -0.41574 -0.26806 55 4XX 0.03577 -0.03438 0.00790 -0.07270 0.05797 56 4YY 0.03239 0.03438 -0.00023 0.07713 -0.11005 57 4ZZ -0.00878 0.00000 -0.01183 -0.00683 0.05775 58 4XY 0.00338 0.02292 -0.08108 0.00469 -0.01955 59 4XZ -0.07284 0.04494 0.08051 0.00469 -0.01980 60 4YZ -0.04205 -0.07783 0.00469 0.07510 0.09514 61 7 H 1S 0.24679 -0.30544 -0.06234 0.08068 -0.46635 62 2S -0.19869 -0.23140 -0.31495 -0.14905 1.07920 63 3PX 0.00441 -0.01300 0.02749 -0.01976 -0.00800 64 3PY -0.02325 -0.02674 0.00002 -0.01308 0.05558 65 3PZ 0.02333 -0.01659 0.03282 -0.03200 -0.02717 66 8 H 1S 0.11300 0.00000 0.20822 -0.12021 0.14841 67 2S 0.44467 0.00000 0.30931 -0.17858 -0.31230 68 3PX -0.01031 -0.02928 -0.01237 -0.01254 -0.00587 69 3PY 0.00595 -0.05071 -0.01254 -0.02686 -0.02975 70 3PZ 0.00905 0.00000 0.01029 -0.00594 -0.01780 71 9 H 1S 0.24679 0.30544 -0.10104 0.01365 0.23260 72 2S -0.19869 0.23140 -0.02839 0.34728 -0.37053 73 3PX 0.02234 -0.01666 0.00561 -0.01261 0.02797 74 3PY 0.00780 -0.02463 -0.03239 0.00880 -0.00957 75 3PZ 0.02333 0.01659 0.04413 -0.01242 0.02581 76 10 H 1S 0.11300 0.00000 -0.20822 -0.12021 0.14841 77 2S 0.44467 0.00000 -0.30931 -0.17858 -0.31230 78 3PX 0.01031 -0.02928 -0.01237 0.01254 0.00587 79 3PY 0.00595 0.05071 0.01254 -0.02686 -0.02975 80 3PZ 0.00905 0.00000 -0.01029 -0.00594 -0.01780 81 11 H 1S 0.24679 0.30544 0.06234 0.08068 -0.46635 82 2S -0.19869 0.23140 0.31495 -0.14905 1.07920 83 3PX -0.00441 -0.01300 0.02749 0.01976 0.00800 84 3PY -0.02325 0.02674 -0.00002 -0.01308 0.05558 85 3PZ 0.02333 0.01659 -0.03282 -0.03200 -0.02717 86 12 H 1S 0.24679 -0.30544 0.10104 0.01365 0.23260 87 2S -0.19869 -0.23140 0.02839 0.34728 -0.37053 88 3PX -0.02234 -0.01666 0.00561 0.01261 -0.02797 89 3PY 0.00780 0.02463 0.03239 0.00880 -0.00957 90 3PZ 0.02333 -0.01659 -0.04413 -0.01242 0.02581 91 13 S 1S 0.01772 0.00000 0.00000 0.00000 0.00000 92 2S -0.00527 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00446 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00446 0.01716 95 2PZ 0.02025 0.00000 0.00000 0.00000 0.00000 96 3S 0.47355 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.01120 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.01120 -0.09161 99 3PZ -0.13234 0.00000 0.00000 0.00000 0.00000 100 4S -0.67839 0.00000 0.00000 0.00000 0.00000 101 4PX 0.00000 0.00000 -0.20364 0.00000 0.00000 102 4PY 0.00000 0.00000 0.00000 -0.20364 0.11327 103 4PZ 0.09309 0.00000 0.00000 0.00000 0.00000 104 5XX -0.32360 0.00000 0.00000 0.52625 0.22810 105 5YY -0.32360 0.00000 0.00000 -0.52625 -0.22810 106 5ZZ 0.68830 0.00000 0.00000 0.00000 0.00000 107 5XY 0.00000 0.00000 0.60766 0.00000 0.00000 108 5XZ 0.00000 0.00000 -0.60289 0.00000 0.00000 109 5YZ 0.00000 0.00000 0.00000 -0.60289 0.11541 51 52 53 54 55 (E)--V (A1)--V (A2)--V (E)--V (E)--V Eigenvalues -- 0.65038 0.65522 0.66936 0.71071 0.71071 1 1 C 1S 0.00000 0.01661 0.00000 0.00000 0.01369 2 2S 0.00000 -0.22905 0.00000 0.00000 0.27826 3 2PX 0.45524 0.00000 -0.51057 0.16547 0.00000 4 2PY 0.00000 0.07547 0.00000 0.00000 0.36314 5 2PZ 0.00000 0.34545 0.00000 0.00000 -0.46763 6 3S 0.00000 0.21132 0.00000 0.00000 -1.25343 7 3PX -0.74447 0.00000 1.17719 -0.46818 0.00000 8 3PY 0.00000 0.12397 0.00000 0.00000 -0.38907 9 3PZ 0.00000 -0.46222 0.00000 0.00000 0.70675 10 4XX 0.00000 -0.09549 0.00000 0.00000 0.07005 11 4YY 0.00000 -0.03806 0.00000 0.00000 0.11664 12 4ZZ 0.00000 0.12736 0.00000 0.00000 -0.15739 13 4XY -0.10829 0.00000 0.13758 -0.01612 0.00000 14 4XZ -0.10658 0.00000 0.05666 -0.00464 0.00000 15 4YZ 0.00000 0.05297 0.00000 0.00000 -0.05426 16 2 H 1S 0.40354 -0.10796 -0.34098 0.00793 0.05614 17 2S -0.83701 0.11615 1.06473 -0.23793 0.06047 18 3PX -0.02877 0.02234 0.03746 -0.01412 -0.00794 19 3PY 0.03679 -0.00016 -0.03416 0.00803 -0.00505 20 3PZ 0.03058 0.03241 -0.01576 -0.00425 -0.03147 21 3 H 1S -0.40354 -0.10796 0.34098 -0.00793 0.05614 22 2S 0.83701 0.11615 -1.06473 0.23793 0.06047 23 3PX -0.02877 -0.02234 0.03746 -0.01412 0.00794 24 3PY -0.03679 -0.00016 0.03416 -0.00803 -0.00505 25 3PZ -0.03058 0.03241 0.01576 0.00425 -0.03147 26 4 H 1S 0.00000 0.54210 0.00000 0.00000 -0.61890 27 2S 0.00000 -0.91352 0.00000 0.00000 1.46898 28 3PX 0.03314 0.00000 -0.01681 -0.00125 0.00000 29 3PY 0.00000 -0.01077 0.00000 0.00000 0.02880 30 3PZ 0.00000 -0.06208 0.00000 0.00000 0.06015 31 5 C 1S 0.00386 0.01661 0.00000 0.01186 -0.00685 32 2S 0.15285 -0.22905 0.00000 0.24098 -0.13913 33 2PX 0.37901 0.06536 0.25529 0.31372 -0.08559 34 2PY 0.04401 -0.03774 0.44217 -0.08559 0.21489 35 2PZ 0.19768 0.34545 0.00000 -0.40498 0.23381 36 3S -0.48272 0.21132 0.00000 -1.08550 0.62671 37 3PX -0.65228 0.10736 -0.58859 -0.40885 -0.03426 38 3PY -0.05323 -0.06199 -1.01947 -0.03426 -0.44840 39 3PZ -0.46429 -0.46222 0.00000 0.61206 -0.35337 40 4XX -0.06203 -0.05242 -0.10319 0.08488 -0.06297 41 4YY -0.02817 -0.08113 0.10319 0.07680 -0.03037 42 4ZZ 0.10003 0.12736 0.00000 -0.13630 0.07870 43 4XY -0.07443 -0.02871 -0.06879 -0.02421 0.00467 44 4XZ -0.07228 0.04587 -0.02833 -0.04185 0.02149 45 4YZ -0.01980 -0.02648 -0.04907 0.02149 -0.01704 46 6 C 1S -0.00386 0.01661 0.00000 -0.01186 -0.00685 47 2S -0.15285 -0.22905 0.00000 -0.24098 -0.13913 48 2PX 0.37901 -0.06536 0.25529 0.31372 0.08559 49 2PY -0.04401 -0.03774 -0.44217 0.08559 0.21489 50 2PZ -0.19768 0.34545 0.00000 0.40498 0.23381 51 3S 0.48272 0.21132 0.00000 1.08550 0.62671 52 3PX -0.65228 -0.10736 -0.58859 -0.40885 0.03426 53 3PY 0.05323 -0.06199 1.01947 0.03426 -0.44840 54 3PZ 0.46429 -0.46222 0.00000 -0.61206 -0.35337 55 4XX 0.06203 -0.05242 0.10319 -0.08488 -0.06297 56 4YY 0.02817 -0.08113 -0.10319 -0.07680 -0.03037 57 4ZZ -0.10003 0.12736 0.00000 0.13630 0.07870 58 4XY -0.07443 0.02871 -0.06879 -0.02421 -0.00467 59 4XZ -0.07228 -0.04587 -0.02833 -0.04185 -0.02149 60 4YZ 0.01980 -0.02648 0.04907 -0.02149 -0.01704 61 7 H 1S -0.00067 -0.10796 0.34098 0.05258 -0.02120 62 2S 0.19522 0.11615 -1.06473 -0.06660 -0.23629 63 3PX 0.02110 0.01104 0.01085 -0.00728 0.00408 64 3PY 0.00965 0.01943 -0.04952 -0.01189 -0.01189 65 3PZ 0.01411 0.03241 0.01576 -0.02938 0.01205 66 8 H 1S 0.25706 0.54210 0.00000 -0.53598 0.30945 67 2S -0.54091 -0.91352 0.00000 1.27218 -0.73449 68 3PX 0.02297 -0.00932 0.00841 0.02129 -0.01301 69 3PY 0.00587 0.00538 0.01456 -0.01301 0.00626 70 3PZ -0.03084 -0.06208 0.00000 0.05209 -0.03008 71 9 H 1S -0.40420 -0.10796 -0.34098 0.04465 -0.03493 72 2S 1.03223 0.11615 1.06473 0.17133 0.17582 73 3PX -0.04406 -0.01131 -0.04832 -0.00736 -0.01193 74 3PY -0.02962 -0.01927 -0.01536 0.00403 -0.01182 75 3PZ -0.01647 0.03241 -0.01576 -0.02513 0.01942 76 10 H 1S -0.25706 0.54210 0.00000 0.53598 0.30945 77 2S 0.54091 -0.91352 0.00000 -1.27218 -0.73449 78 3PX 0.02297 0.00932 0.00841 0.02129 0.01301 79 3PY -0.00587 0.00538 -0.01456 0.01301 0.00626 80 3PZ 0.03084 -0.06208 0.00000 -0.05209 -0.03008 81 11 H 1S 0.00067 -0.10796 -0.34098 -0.05258 -0.02120 82 2S -0.19522 0.11615 1.06473 0.06660 -0.23629 83 3PX 0.02110 -0.01104 0.01085 -0.00728 -0.00408 84 3PY -0.00965 0.01943 0.04952 0.01189 -0.01189 85 3PZ -0.01411 0.03241 -0.01576 0.02938 0.01205 86 12 H 1S 0.40420 -0.10796 0.34098 -0.04465 -0.03493 87 2S -1.03223 0.11615 -1.06473 -0.17133 0.17582 88 3PX -0.04406 0.01131 -0.04832 -0.00736 0.01193 89 3PY 0.02962 -0.01927 0.01536 -0.00403 -0.01182 90 3PZ 0.01647 0.03241 0.01576 0.02513 0.01942 91 13 S 1S 0.00000 -0.00708 0.00000 0.00000 0.00000 92 2S 0.00000 -0.03431 0.00000 0.00000 0.00000 93 2PX -0.01716 0.00000 0.00000 0.01163 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.01163 95 2PZ 0.00000 -0.02262 0.00000 0.00000 0.00000 96 3S 0.00000 -0.28696 0.00000 0.00000 0.00000 97 3PX 0.09161 0.00000 0.00000 -0.11788 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 -0.11788 99 3PZ 0.00000 0.15625 0.00000 0.00000 0.00000 100 4S 0.00000 1.03363 0.00000 0.00000 0.00000 101 4PX -0.11327 0.00000 0.00000 0.30396 0.00000 102 4PY 0.00000 0.00000 0.00000 0.00000 0.30396 103 4PZ 0.00000 -0.55637 0.00000 0.00000 0.00000 104 5XX 0.00000 -0.15481 0.00000 0.00000 -0.21912 105 5YY 0.00000 -0.15481 0.00000 0.00000 0.21912 106 5ZZ 0.00000 0.22972 0.00000 0.00000 0.00000 107 5XY -0.26339 0.00000 0.00000 -0.25302 0.00000 108 5XZ -0.11541 0.00000 0.00000 -0.43765 0.00000 109 5YZ 0.00000 0.00000 0.00000 0.00000 -0.43765 56 57 58 59 60 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.71732 0.71732 0.71840 0.80389 0.80389 1 1 C 1S -0.01084 0.00000 0.02622 0.00000 0.05187 2 2S -0.15851 0.00000 -0.75855 0.00000 -1.05186 3 2PX 0.00000 -0.31596 0.00000 -0.03399 0.00000 4 2PY -0.46060 0.00000 -0.13621 0.00000 -0.00289 5 2PZ -0.22573 0.00000 0.00140 0.00000 -0.01706 6 3S 0.82812 0.00000 1.42262 0.00000 1.89707 7 3PX 0.00000 0.35569 0.00000 -0.01517 0.00000 8 3PY 0.62317 0.00000 0.42048 0.00000 0.45491 9 3PZ 0.65087 0.00000 -0.15241 0.00000 -0.22772 10 4XX 0.09918 0.00000 0.07087 0.00000 0.00334 11 4YY -0.03170 0.00000 -0.07506 0.00000 0.00468 12 4ZZ -0.08925 0.00000 -0.03252 0.00000 0.00693 13 4XY 0.00000 0.08571 0.00000 -0.01332 0.00000 14 4XZ 0.00000 0.11101 0.00000 -0.01708 0.00000 15 4YZ 0.03858 0.00000 0.01112 0.00000 0.00087 16 2 H 1S 0.28300 -0.42839 0.31416 0.00228 0.36758 17 2S -0.75755 0.75301 -0.69715 0.02149 -0.88156 18 3PX -0.04165 0.02003 -0.05117 0.00375 -0.05006 19 3PY 0.00885 -0.01356 0.00735 0.01007 0.02383 20 3PZ -0.00012 -0.03600 0.00425 -0.00683 0.01928 21 3 H 1S 0.28300 0.42839 0.31416 -0.00228 0.36758 22 2S -0.75755 -0.75301 -0.69715 -0.02149 -0.88156 23 3PX 0.04165 0.02003 0.05117 0.00375 0.05006 24 3PY 0.00885 0.01356 0.00735 -0.01007 0.02383 25 3PZ -0.00012 0.03600 0.00425 0.00683 0.01928 26 4 H 1S -0.22716 0.00000 0.09867 0.00000 0.35452 27 2S 0.64015 0.00000 -0.42633 0.00000 -0.88045 28 3PX 0.00000 -0.04962 0.00000 -0.00296 0.00000 29 3PY -0.00645 0.00000 -0.00964 0.00000 -0.00066 30 3PZ 0.03073 0.00000 -0.02964 0.00000 -0.05776 31 5 C 1S 0.00542 0.00939 0.02622 0.04492 -0.02594 32 2S 0.07925 0.13727 -0.75855 -0.91094 0.52593 33 2PX 0.33626 0.26646 -0.11796 -0.01066 -0.01347 34 2PY 0.12182 -0.33626 0.06810 -0.01347 -0.02622 35 2PZ 0.11286 0.19549 0.00140 -0.01477 0.00853 36 3S -0.41406 -0.71717 1.42262 1.64291 -0.94854 37 3PX -0.42386 -0.37846 0.36414 0.33739 -0.20355 38 3PY -0.11097 0.42386 -0.21024 -0.20355 0.10235 39 3PZ -0.32544 -0.56367 -0.15241 -0.19721 0.11386 40 4XX -0.05618 0.03126 -0.03858 -0.00123 -0.01083 41 4YY 0.02244 -0.08970 0.03438 0.00818 0.00682 42 4ZZ 0.04462 0.07729 -0.03252 0.00600 -0.00346 43 4XY -0.06983 -0.03525 0.07296 -0.00391 -0.00543 44 4XZ -0.06478 -0.00118 0.00963 -0.00362 -0.00777 45 4YZ -0.07362 0.06478 -0.00556 -0.00777 -0.01259 46 6 C 1S 0.00542 -0.00939 0.02622 -0.04492 -0.02594 47 2S 0.07925 -0.13727 -0.75855 0.91094 0.52593 48 2PX -0.33626 0.26646 0.11796 -0.01066 0.01347 49 2PY 0.12182 0.33626 0.06810 0.01347 -0.02622 50 2PZ 0.11286 -0.19549 0.00140 0.01477 0.00853 51 3S -0.41406 0.71717 1.42262 -1.64291 -0.94854 52 3PX 0.42386 -0.37846 -0.36414 0.33739 0.20355 53 3PY -0.11097 -0.42386 -0.21024 0.20355 0.10235 54 3PZ -0.32544 0.56367 -0.15241 0.19721 0.11386 55 4XX -0.05618 -0.03126 -0.03858 0.00123 -0.01083 56 4YY 0.02244 0.08970 0.03438 -0.00818 0.00682 57 4ZZ 0.04462 -0.07729 -0.03252 -0.00600 -0.00346 58 4XY 0.06983 -0.03525 -0.07296 -0.00391 0.00543 59 4XZ 0.06478 -0.00118 -0.00963 -0.00362 0.00777 60 4YZ -0.07362 -0.06478 -0.00556 0.00777 -0.01259 61 7 H 1S 0.22949 -0.45928 0.31416 0.31947 -0.18182 62 2S -0.27335 1.03256 -0.69715 -0.75271 0.45939 63 3PX 0.00808 0.01053 -0.01923 0.00150 0.01138 64 3PY -0.00064 0.04714 -0.04799 -0.04876 0.02609 65 3PZ 0.03124 -0.01790 0.00425 0.01329 -0.01555 66 8 H 1S 0.11358 0.19673 0.09867 0.30703 -0.17726 67 2S -0.32008 -0.55439 -0.42633 -0.76249 0.44023 68 3PX 0.02428 -0.00756 -0.00835 -0.00124 -0.00100 69 3PY 0.03560 -0.02428 0.00482 -0.00100 -0.00239 70 3PZ -0.01536 -0.02661 -0.02964 -0.05002 0.02888 71 9 H 1S -0.51250 -0.03089 0.31416 0.31720 -0.18576 72 2S 1.03090 0.27955 -0.69715 -0.77420 0.42217 73 3PX -0.03309 -0.01380 0.03195 0.03613 -0.02877 74 3PY -0.02497 -0.02213 0.04065 0.03137 -0.00854 75 3PZ -0.03112 0.01811 0.00425 0.02011 -0.00373 76 10 H 1S 0.11358 -0.19673 0.09867 -0.30703 -0.17726 77 2S -0.32008 0.55439 -0.42633 0.76249 0.44023 78 3PX -0.02428 -0.00756 0.00835 -0.00124 0.00100 79 3PY 0.03560 0.02428 0.00482 0.00100 -0.00239 80 3PZ -0.01536 0.02661 -0.02964 0.05002 0.02888 81 11 H 1S 0.22949 0.45928 0.31416 -0.31947 -0.18182 82 2S -0.27335 -1.03256 -0.69715 0.75271 0.45939 83 3PX -0.00808 0.01053 0.01923 0.00150 -0.01138 84 3PY -0.00064 -0.04714 -0.04799 0.04876 0.02609 85 3PZ 0.03124 0.01790 0.00425 -0.01329 -0.01555 86 12 H 1S -0.51250 0.03089 0.31416 -0.31720 -0.18576 87 2S 1.03090 -0.27955 -0.69715 0.77420 0.42217 88 3PX 0.03309 -0.01380 -0.03195 0.03613 0.02877 89 3PY -0.02497 0.02213 0.04065 -0.03137 -0.00854 90 3PZ -0.03112 -0.01811 0.00425 -0.02011 -0.00373 91 13 S 1S 0.00000 0.00000 -0.01217 0.00000 0.00000 92 2S 0.00000 0.00000 -0.03572 0.00000 0.00000 93 2PX 0.00000 0.02296 0.00000 0.02507 0.00000 94 2PY -0.02296 0.00000 0.00000 0.00000 0.02507 95 2PZ 0.00000 0.00000 0.01550 0.00000 0.00000 96 3S 0.00000 0.00000 -0.42293 0.00000 0.00000 97 3PX 0.00000 -0.15533 0.00000 -0.20804 0.00000 98 3PY 0.15533 0.00000 0.00000 0.00000 -0.20804 99 3PZ 0.00000 0.00000 -0.02500 0.00000 0.00000 100 4S 0.00000 0.00000 0.98106 0.00000 0.00000 101 4PX 0.00000 0.46147 0.00000 0.64857 0.00000 102 4PY -0.46147 0.00000 0.00000 0.00000 0.64857 103 4PZ 0.00000 0.00000 -0.14522 0.00000 0.00000 104 5XX 0.13388 0.00000 0.13323 0.00000 -0.35877 105 5YY -0.13388 0.00000 0.13323 0.00000 0.35877 106 5ZZ 0.00000 0.00000 -0.40583 0.00000 0.00000 107 5XY 0.00000 -0.15459 0.00000 -0.41428 0.00000 108 5XZ 0.00000 -0.29124 0.00000 -0.41244 0.00000 109 5YZ 0.29124 0.00000 0.00000 0.00000 -0.41244 61 62 63 64 65 (A1)--V (E)--V (E)--V (A2)--V (E)--V Eigenvalues -- 1.09274 1.10801 1.10801 1.21620 1.24093 1 1 C 1S 0.09838 -0.11254 0.00000 0.00000 0.00000 2 2S 1.02994 -1.53845 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.19115 -0.10717 0.05256 4 2PY -0.00186 0.24226 0.00000 0.00000 0.00000 5 2PZ 0.09835 -0.01760 0.00000 0.00000 0.00000 6 3S -3.72113 3.92125 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.51271 0.36200 -0.13563 8 3PY 0.98947 -0.57827 0.00000 0.00000 0.00000 9 3PZ -0.52008 0.07558 0.00000 0.00000 0.00000 10 4XX -0.00613 -0.02660 0.00000 0.00000 0.00000 11 4YY 0.13309 -0.16232 0.00000 0.00000 0.00000 12 4ZZ 0.04491 -0.06549 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.01774 -0.25946 -0.01676 14 4XZ 0.00000 0.00000 0.00985 0.32782 0.05453 15 4YZ 0.07053 0.03248 0.00000 0.00000 0.00000 16 2 H 1S 0.27510 -0.41719 0.00631 0.02155 0.02153 17 2S 0.25107 -0.36810 -0.40168 0.16869 -0.06880 18 3PX 0.01567 -0.00642 -0.03188 0.02655 -0.00517 19 3PY 0.03669 -0.04137 -0.04072 0.11412 0.02693 20 3PZ -0.00750 -0.00383 0.00860 -0.12774 -0.03095 21 3 H 1S 0.27510 -0.41719 -0.00631 -0.02155 -0.02153 22 2S 0.25107 -0.36810 0.40168 -0.16869 0.06880 23 3PX -0.01567 0.00642 -0.03188 0.02655 -0.00517 24 3PY 0.03669 -0.04137 0.04072 -0.11412 -0.02693 25 3PZ -0.00750 -0.00383 -0.00860 0.12774 0.03095 26 4 H 1S 0.30123 -0.39476 0.00000 0.00000 0.00000 27 2S -0.06852 -0.59529 0.00000 0.00000 0.00000 28 3PX 0.00000 0.00000 -0.04383 -0.10056 -0.02938 29 3PY -0.10577 -0.03829 0.00000 0.00000 0.00000 30 3PZ 0.00299 0.00604 0.00000 0.00000 0.00000 31 5 C 1S 0.09838 0.05627 -0.09746 0.00000 0.00081 32 2S 1.02994 0.76922 -1.33234 0.00000 -0.05111 33 2PX -0.00161 -0.02213 0.22948 0.05359 0.06229 34 2PY 0.00093 0.20393 -0.02213 0.09282 -0.00562 35 2PZ 0.09835 0.00880 -0.01524 0.00000 0.05266 36 3S -3.72113 -1.96063 3.39590 0.00000 0.00570 37 3PX 0.85691 0.02839 -0.56188 -0.18100 -0.14465 38 3PY -0.49474 -0.52910 0.02839 -0.31350 0.00521 39 3PZ -0.52008 -0.03779 0.06546 0.00000 -0.29408 40 4XX 0.09829 0.05267 -0.11784 0.19460 0.17770 41 4YY 0.02868 0.04178 -0.04577 -0.19460 -0.07544 42 4ZZ 0.04491 0.03274 -0.05671 0.00000 -0.09492 43 4XY -0.06961 -0.04161 0.05433 0.12973 -0.26990 44 4XZ 0.06108 -0.00980 0.02682 -0.16391 0.33714 45 4YZ -0.03527 0.01551 -0.00980 -0.28390 -0.16317 46 6 C 1S 0.09838 0.05627 0.09746 0.00000 -0.00081 47 2S 1.02994 0.76922 1.33234 0.00000 0.05111 48 2PX 0.00161 0.02213 0.22948 0.05359 0.06229 49 2PY 0.00093 0.20393 0.02213 -0.09282 0.00562 50 2PZ 0.09835 0.00880 0.01524 0.00000 -0.05266 51 3S -3.72113 -1.96063 -3.39590 0.00000 -0.00570 52 3PX -0.85691 -0.02839 -0.56188 -0.18100 -0.14465 53 3PY -0.49474 -0.52910 -0.02839 0.31350 -0.00521 54 3PZ -0.52008 -0.03779 -0.06546 0.00000 0.29408 55 4XX 0.09829 0.05267 0.11784 -0.19460 -0.17770 56 4YY 0.02868 0.04178 0.04577 0.19460 0.07544 57 4ZZ 0.04491 0.03274 0.05671 0.00000 0.09492 58 4XY 0.06961 0.04161 0.05433 0.12973 -0.26990 59 4XZ -0.06108 0.00980 0.02682 -0.16391 0.33714 60 4YZ -0.03527 0.01551 0.00980 0.28390 0.16317 61 7 H 1S 0.27510 0.21406 -0.35814 -0.02155 0.03510 62 2S 0.25107 -0.16382 -0.51962 -0.16869 0.00870 63 3PX 0.03961 -0.02483 -0.05941 -0.11211 0.16900 64 3PY -0.00478 -0.01383 0.00948 0.03407 0.00351 65 3PZ -0.00750 0.00936 0.00098 0.12774 0.00920 66 8 H 1S 0.30123 0.19738 -0.34187 0.00000 -0.07781 67 2S -0.06852 0.29764 -0.51553 0.00000 -0.11656 68 3PX -0.09160 -0.00240 -0.03968 0.05028 -0.21285 69 3PY 0.05289 -0.04245 -0.00240 0.08709 0.10592 70 3PZ 0.00299 -0.00302 0.00523 0.00000 0.01339 71 9 H 1S 0.27510 0.20313 -0.36445 0.02155 0.01356 72 2S 0.25107 0.53192 -0.11794 0.16869 0.07750 73 3PX 0.02394 0.03305 -0.01858 0.08556 0.05556 74 3PY -0.03192 -0.05466 -0.00126 -0.08006 -0.13913 75 3PZ -0.00750 -0.00553 -0.00762 -0.12774 0.04015 76 10 H 1S 0.30123 0.19738 0.34187 0.00000 0.07781 77 2S -0.06852 0.29764 0.51553 0.00000 0.11656 78 3PX 0.09160 0.00240 -0.03968 0.05028 -0.21285 79 3PY 0.05289 -0.04245 0.00240 -0.08709 -0.10592 80 3PZ 0.00299 -0.00302 -0.00523 0.00000 -0.01339 81 11 H 1S 0.27510 0.21406 0.35814 0.02155 -0.03510 82 2S 0.25107 -0.16382 0.51962 0.16869 -0.00870 83 3PX -0.03961 0.02483 -0.05941 -0.11211 0.16900 84 3PY -0.00478 -0.01383 -0.00948 -0.03407 -0.00351 85 3PZ -0.00750 0.00936 -0.00098 -0.12774 -0.00920 86 12 H 1S 0.27510 0.20313 0.36445 -0.02155 -0.01356 87 2S 0.25107 0.53192 0.11794 -0.16869 -0.07750 88 3PX -0.02394 -0.03305 -0.01858 0.08556 0.05556 89 3PY -0.03192 -0.05466 0.00126 0.08006 0.13913 90 3PZ -0.00750 -0.00553 0.00762 0.12774 -0.04015 91 13 S 1S -0.02806 0.00000 0.00000 0.00000 0.00000 92 2S -0.17242 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.05116 0.00000 -0.00376 94 2PY 0.00000 0.05116 0.00000 0.00000 0.00000 95 2PZ 0.02099 0.00000 0.00000 0.00000 0.00000 96 3S -1.36962 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 -0.33329 0.00000 -0.01079 98 3PY 0.00000 -0.33329 0.00000 0.00000 0.00000 99 3PZ -0.09983 0.00000 0.00000 0.00000 0.00000 100 4S 6.29479 0.00000 0.00000 0.00000 0.00000 101 4PX 0.00000 0.00000 -0.88368 0.00000 0.21683 102 4PY 0.00000 -0.88368 0.00000 0.00000 0.00000 103 4PZ -2.17883 0.00000 0.00000 0.00000 0.00000 104 5XX 0.23636 0.25248 0.00000 0.00000 0.00000 105 5YY 0.23636 -0.25248 0.00000 0.00000 0.00000 106 5ZZ -0.47126 0.00000 0.00000 0.00000 0.00000 107 5XY 0.00000 0.00000 0.29153 0.00000 -0.16349 108 5XZ 0.00000 0.00000 0.19455 0.00000 0.16317 109 5YZ 0.00000 0.19455 0.00000 0.00000 0.00000 66 67 68 69 70 (E)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 1.24093 1.31731 1.31731 1.39900 1.74936 1 1 C 1S 0.00093 0.01265 0.00000 0.05654 0.01111 2 2S -0.05902 0.04698 0.00000 0.53345 0.28683 3 2PX 0.00000 0.00000 0.02425 0.00000 0.00000 4 2PY 0.06554 0.04369 0.00000 -0.00294 -0.04984 5 2PZ 0.06080 0.07633 0.00000 -0.00460 0.02378 6 3S 0.00658 -0.39890 0.00000 -2.29715 -0.96147 7 3PX 0.00000 0.00000 -0.35020 0.00000 0.00000 8 3PY -0.14765 0.06350 0.00000 0.97955 0.81836 9 3PZ -0.33957 -0.33772 0.00000 0.05314 -0.20817 10 4XX -0.24778 -0.01537 0.00000 0.19835 0.26938 11 4YY 0.36585 0.09968 0.00000 -0.18888 -0.44059 12 4ZZ -0.10961 -0.05269 0.00000 0.05576 0.03968 13 4XY 0.00000 0.00000 0.34257 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.46160 0.00000 0.00000 15 4YZ 0.43135 0.07233 0.00000 -0.32023 0.28767 16 2 H 1S 0.02809 0.01872 -0.09707 0.08926 -0.10744 17 2S 0.04977 0.02848 -0.00882 -0.02116 -0.02515 18 3PX 0.10407 0.01036 -0.02288 -0.08119 0.01857 19 3PY 0.15143 0.00885 -0.16152 -0.11938 -0.14042 20 3PZ 0.02850 -0.00511 0.18316 -0.04228 -0.00489 21 3 H 1S 0.02809 0.01872 0.09707 0.08926 -0.10744 22 2S 0.04977 0.02848 0.00882 -0.02116 -0.02515 23 3PX -0.10407 -0.01036 -0.02288 0.08119 -0.01857 24 3PY 0.15143 0.00885 0.16152 -0.11938 -0.14042 25 3PZ 0.02850 -0.00511 -0.18316 -0.04228 -0.00489 26 4 H 1S -0.08985 0.05279 0.00000 0.24560 -0.00882 27 2S -0.13459 -0.19436 0.00000 0.05718 -0.04001 28 3PX 0.00000 0.00000 0.16446 0.00000 0.00000 29 3PY -0.27400 -0.04045 0.00000 0.14976 -0.14873 30 3PZ 0.01546 -0.01076 0.00000 -0.02901 0.05829 31 5 C 1S -0.00046 -0.00632 0.01095 0.05654 0.01111 32 2S 0.02951 -0.02349 0.04068 0.53345 0.28683 33 2PX -0.00562 -0.00842 0.03883 -0.00255 -0.04316 34 2PY 0.05580 0.02911 -0.00842 0.00147 0.02492 35 2PZ -0.03040 -0.03816 0.06610 -0.00460 0.02378 36 3S -0.00329 0.19945 -0.34545 -2.29715 -0.96147 37 3PX 0.00521 -0.17914 -0.03992 0.84831 0.70872 38 3PY -0.13864 -0.24677 -0.17914 -0.48977 -0.40918 39 3PZ 0.16979 0.16886 -0.29248 0.05314 -0.20817 40 4XX -0.11711 0.18705 0.18988 -0.09207 -0.26310 41 4YY 0.05807 -0.22920 -0.11687 0.10154 0.09189 42 4ZZ 0.05480 0.02634 -0.04563 0.05576 0.03968 43 4XY 0.14615 0.17710 0.03582 0.19361 0.35499 44 4XZ -0.16317 -0.23120 -0.06115 -0.27733 0.24913 45 4YZ 0.14873 -0.32812 -0.23120 0.16011 -0.14384 46 6 C 1S -0.00046 -0.00632 -0.01095 0.05654 0.01111 47 2S 0.02951 -0.02349 -0.04068 0.53345 0.28683 48 2PX 0.00562 0.00842 0.03883 0.00255 0.04316 49 2PY 0.05580 0.02911 0.00842 0.00147 0.02492 50 2PZ -0.03040 -0.03816 -0.06610 -0.00460 0.02378 51 3S -0.00329 0.19945 0.34545 -2.29715 -0.96147 52 3PX -0.00521 0.17914 -0.03992 -0.84831 -0.70872 53 3PY -0.13864 -0.24677 0.17914 -0.48977 -0.40918 54 3PZ 0.16979 0.16886 0.29248 0.05314 -0.20817 55 4XX -0.11711 0.18705 -0.18988 -0.09207 -0.26310 56 4YY 0.05807 -0.22920 0.11687 0.10154 0.09189 57 4ZZ 0.05480 0.02634 0.04563 0.05576 0.03968 58 4XY -0.14615 -0.17710 0.03582 -0.19361 -0.35499 59 4XZ 0.16317 0.23120 -0.06115 0.27733 -0.24913 60 4YZ 0.14873 -0.32812 0.23120 0.16011 -0.14384 61 7 H 1S 0.00460 -0.09343 -0.03232 0.08926 -0.10744 62 2S -0.08447 -0.02188 0.02025 -0.02116 -0.02515 63 3PX -0.07363 -0.13747 -0.06454 -0.14398 -0.11232 64 3PY -0.02274 0.05051 0.03441 -0.01062 0.08630 65 3PZ -0.04105 0.16118 0.08715 -0.04228 -0.00489 66 8 H 1S 0.04493 -0.02639 0.04572 0.24560 -0.00882 67 2S 0.06729 0.09718 -0.16832 0.05718 -0.04001 68 3PX 0.10592 0.08873 0.01078 0.12970 -0.12881 69 3PY -0.09054 0.11323 0.08873 -0.07488 0.07437 70 3PZ -0.00773 0.00538 -0.00932 -0.02901 0.05829 71 9 H 1S -0.03270 0.07470 0.06475 0.08926 -0.10744 72 2S 0.03470 -0.00660 0.02907 -0.02116 -0.02515 73 3PX -0.06199 0.10999 0.06637 -0.06279 -0.13090 74 3PY 0.09070 -0.08040 -0.06189 0.13000 0.05413 75 3PZ 0.01255 -0.15606 -0.09601 -0.04228 -0.00489 76 10 H 1S 0.04493 -0.02639 -0.04572 0.24560 -0.00882 77 2S 0.06729 0.09718 0.16832 0.05718 -0.04001 78 3PX -0.10592 -0.08873 0.01078 -0.12970 0.12881 79 3PY -0.09054 0.11323 -0.08873 -0.07488 0.07437 80 3PZ -0.00773 0.00538 0.00932 -0.02901 0.05829 81 11 H 1S 0.00460 -0.09343 0.03232 0.08926 -0.10744 82 2S -0.08447 -0.02188 -0.02025 -0.02116 -0.02515 83 3PX 0.07363 0.13747 -0.06454 0.14398 0.11232 84 3PY -0.02274 0.05051 -0.03441 -0.01062 0.08630 85 3PZ -0.04105 0.16118 -0.08715 -0.04228 -0.00489 86 12 H 1S -0.03270 0.07470 -0.06475 0.08926 -0.10744 87 2S 0.03470 -0.00660 -0.02907 -0.02116 -0.02515 88 3PX 0.06199 -0.10999 0.06637 0.06279 0.13090 89 3PY 0.09070 -0.08040 0.06189 0.13000 0.05413 90 3PZ 0.01255 -0.15606 0.09601 -0.04228 -0.00489 91 13 S 1S 0.00000 0.00000 0.00000 -0.03073 0.03050 92 2S 0.00000 0.00000 0.00000 -0.11616 -0.21938 93 2PX 0.00000 0.00000 -0.00144 0.00000 0.00000 94 2PY -0.00376 -0.00144 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00352 0.07931 96 3S 0.00000 0.00000 0.00000 -1.29827 0.53354 97 3PX 0.00000 0.00000 -0.05402 0.00000 0.00000 98 3PY -0.01079 -0.05402 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.06320 -0.32707 100 4S 0.00000 0.00000 0.00000 4.81236 2.54093 101 4PX 0.00000 0.00000 0.78421 0.00000 0.00000 102 4PY 0.21683 0.78421 0.00000 0.00000 0.00000 103 4PZ 0.00000 0.00000 0.00000 -2.23451 -0.92668 104 5XX -0.14158 0.15135 0.00000 -0.05450 -0.18548 105 5YY 0.14158 -0.15135 0.00000 -0.05450 -0.18548 106 5ZZ 0.00000 0.00000 0.00000 0.16460 -0.42025 107 5XY 0.00000 0.00000 0.17476 0.00000 0.00000 108 5XZ 0.00000 0.00000 -0.18206 0.00000 0.00000 109 5YZ 0.16317 -0.18206 0.00000 0.00000 0.00000 71 72 73 74 75 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 1.81888 1.81888 1.82560 1.82574 1.84395 1 1 C 1S -0.00193 0.00000 0.01195 0.00000 -0.00215 2 2S -0.01439 0.00000 0.13742 0.00000 0.01012 3 2PX 0.00000 0.04676 0.00000 0.00449 0.00000 4 2PY 0.02339 0.00000 0.01859 0.00000 -0.01330 5 2PZ 0.04212 0.00000 0.08554 0.00000 -0.03366 6 3S -0.01016 0.00000 -0.46014 0.00000 -0.04211 7 3PX 0.00000 -0.23169 0.00000 -0.03517 0.00000 8 3PY -0.03480 0.00000 0.10889 0.00000 0.18708 9 3PZ -0.21833 0.00000 -0.43507 0.00000 0.10562 10 4XX -0.07691 0.00000 -0.23020 0.00000 0.22747 11 4YY -0.07122 0.00000 -0.18348 0.00000 -0.10138 12 4ZZ 0.13125 0.00000 0.39928 0.00000 -0.16746 13 4XY 0.00000 -0.15427 0.00000 -0.02449 0.00000 14 4XZ 0.00000 -0.11954 0.00000 -0.01964 0.00000 15 4YZ 0.03936 0.00000 -0.00879 0.00000 0.11160 16 2 H 1S 0.03020 -0.14542 0.17138 -0.03300 -0.14244 17 2S 0.02799 -0.01267 0.00499 0.01134 0.03006 18 3PX -0.00791 -0.12332 -0.02576 -0.15776 0.01432 19 3PY -0.00043 -0.13066 0.00546 -0.10816 -0.05622 20 3PZ 0.05141 -0.36140 0.16924 -0.26794 -0.11090 21 3 H 1S 0.03020 0.14542 0.17138 0.03300 -0.14244 22 2S 0.02799 0.01267 0.00499 -0.01134 0.03006 23 3PX 0.00791 -0.12332 0.02576 -0.15776 -0.01432 24 3PY -0.00043 0.13066 0.00546 0.10816 -0.05622 25 3PZ 0.05141 0.36140 0.16924 0.26794 -0.11090 26 4 H 1S -0.12629 0.00000 -0.30174 0.00000 0.13436 27 2S -0.06200 0.00000 -0.03907 0.00000 -0.02093 28 3PX 0.00000 0.50599 0.00000 0.34553 0.00000 29 3PY 0.01456 0.00000 0.11467 0.00000 -0.16251 30 3PZ 0.06938 0.00000 0.19199 0.00000 -0.06745 31 5 C 1S 0.00096 -0.00167 0.01195 0.00000 0.00108 32 2S 0.00720 -0.01246 0.13742 0.00000 -0.00506 33 2PX 0.01012 0.02923 0.01610 -0.00225 0.04165 34 2PY 0.04091 0.01012 -0.00930 -0.00389 0.05883 35 2PZ -0.02106 0.03648 0.08554 0.00000 0.01683 36 3S 0.00508 -0.00880 -0.46014 0.00000 0.02106 37 3PX -0.08526 -0.08402 0.09430 0.01758 -0.24623 38 3PY -0.18247 -0.08526 -0.05445 0.03045 -0.23941 39 3PZ 0.10916 -0.18908 -0.43507 0.00000 -0.05281 40 4XX -0.06388 -0.12076 -0.19516 0.01836 -0.22789 41 4YY 0.13794 -0.00752 -0.21852 -0.01836 0.16484 42 4ZZ -0.06562 0.11367 0.39928 0.00000 0.08373 43 4XY -0.06538 -0.04103 -0.02336 0.01224 -0.24053 44 4XZ -0.06881 -0.00036 -0.00762 0.00982 -0.15858 45 4YZ -0.07982 -0.06881 0.00440 0.01701 -0.16306 46 6 C 1S 0.00096 0.00167 0.01195 0.00000 0.00108 47 2S 0.00720 0.01246 0.13742 0.00000 -0.00506 48 2PX -0.01012 0.02923 -0.01610 -0.00225 -0.04165 49 2PY 0.04091 -0.01012 -0.00930 0.00389 0.05883 50 2PZ -0.02106 -0.03648 0.08554 0.00000 0.01683 51 3S 0.00508 0.00880 -0.46014 0.00000 0.02106 52 3PX 0.08526 -0.08402 -0.09430 0.01758 0.24623 53 3PY -0.18247 0.08526 -0.05445 -0.03045 -0.23941 54 3PZ 0.10916 0.18908 -0.43507 0.00000 -0.05281 55 4XX -0.06388 0.12076 -0.19516 -0.01836 -0.22789 56 4YY 0.13794 0.00752 -0.21852 0.01836 0.16484 57 4ZZ -0.06562 -0.11367 0.39928 0.00000 0.08373 58 4XY 0.06538 -0.04103 0.02336 0.01224 0.24053 59 4XZ 0.06881 -0.00036 0.00762 0.00982 0.15858 60 4YZ -0.07982 0.06881 0.00440 -0.01701 -0.16306 61 7 H 1S -0.14103 -0.04656 0.17138 0.03300 -0.20870 62 2S -0.02497 0.01791 0.00499 -0.01134 0.01594 63 3PX -0.14923 -0.09115 -0.00815 0.17255 0.23993 64 3PY -0.03260 -0.02648 -0.02504 0.08254 0.16591 65 3PZ -0.33869 -0.13618 0.16924 0.26794 0.08132 66 8 H 1S 0.06314 -0.10937 -0.30174 0.00000 -0.06718 67 2S 0.03100 -0.05369 -0.03907 0.00000 0.01047 68 3PX 0.21279 0.13742 0.09931 -0.17277 0.11232 69 3PY 0.38313 0.21279 -0.05733 -0.29924 0.03203 70 3PZ -0.03469 0.06009 0.19199 0.00000 0.03372 71 9 H 1S 0.11084 0.09886 0.17138 -0.03300 0.35114 72 2S -0.00302 0.03058 0.00499 0.01134 -0.04600 73 3PX 0.04280 0.02885 0.01761 -0.01479 0.07957 74 3PY -0.15260 -0.07995 0.01958 0.19070 0.27504 75 3PZ 0.28728 0.22522 0.16924 -0.26794 0.02959 76 10 H 1S 0.06314 0.10937 -0.30174 0.00000 -0.06718 77 2S 0.03100 0.05369 -0.03907 0.00000 0.01047 78 3PX -0.21279 0.13742 -0.09931 -0.17277 -0.11232 79 3PY 0.38313 -0.21279 -0.05733 0.29924 0.03203 80 3PZ -0.03469 -0.06009 0.19199 0.00000 0.03372 81 11 H 1S -0.14103 0.04656 0.17138 -0.03300 -0.20870 82 2S -0.02497 -0.01791 0.00499 0.01134 0.01594 83 3PX 0.14923 -0.09115 0.00815 0.17255 -0.23993 84 3PY -0.03260 0.02648 -0.02504 -0.08254 0.16591 85 3PZ -0.33869 0.13618 0.16924 -0.26794 0.08132 86 12 H 1S 0.11084 -0.09886 0.17138 0.03300 0.35114 87 2S -0.00302 -0.03058 0.00499 -0.01134 -0.04600 88 3PX -0.04280 0.02885 -0.01761 -0.01479 -0.07957 89 3PY -0.15260 0.07995 0.01958 -0.19070 0.27504 90 3PZ 0.28728 -0.22522 0.16924 0.26794 0.02959 91 13 S 1S 0.00000 0.00000 0.00272 0.00000 0.00000 92 2S 0.00000 0.00000 -0.05125 0.00000 0.00000 93 2PX 0.00000 -0.00887 0.00000 0.00000 0.00000 94 2PY -0.00887 0.00000 0.00000 0.00000 -0.02884 95 2PZ 0.00000 0.00000 0.01396 0.00000 0.00000 96 3S 0.00000 0.00000 -0.02807 0.00000 0.00000 97 3PX 0.00000 0.03556 0.00000 0.00000 0.00000 98 3PY 0.03556 0.00000 0.00000 0.00000 0.12610 99 3PZ 0.00000 0.00000 -0.05026 0.00000 0.00000 100 4S 0.00000 0.00000 1.03554 0.00000 0.00000 101 4PX 0.00000 0.13956 0.00000 0.00000 0.00000 102 4PY 0.13956 0.00000 0.00000 0.00000 0.09937 103 4PZ 0.00000 0.00000 -0.21109 0.00000 0.00000 104 5XX -0.00769 0.00000 0.00753 0.00000 -0.02478 105 5YY 0.00769 0.00000 0.00753 0.00000 0.02478 106 5ZZ 0.00000 0.00000 -0.14267 0.00000 0.00000 107 5XY 0.00000 -0.00888 0.00000 0.00000 0.00000 108 5XZ 0.00000 -0.02439 0.00000 0.00000 0.00000 109 5YZ -0.02439 0.00000 0.00000 0.00000 -0.09023 76 77 78 79 80 (E)--V (E)--V (E)--V (A2)--V (E)--V Eigenvalues -- 1.84395 1.87310 1.87310 1.89731 1.91314 1 1 C 1S 0.00000 -0.00772 0.00000 0.00000 0.00000 2 2S 0.00000 -0.06674 0.00000 0.00000 0.00000 3 2PX -0.08288 0.00000 -0.03942 -0.14680 -0.10662 4 2PY 0.00000 -0.05504 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.12077 0.00000 0.00000 0.00000 6 3S 0.00000 0.32970 0.00000 0.00000 0.00000 7 3PX 0.38157 0.00000 0.26120 0.57846 0.31459 8 3PY 0.00000 -0.06169 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.71490 0.00000 0.00000 0.00000 10 4XX 0.00000 0.22742 0.00000 0.00000 0.00000 11 4YY 0.00000 0.30167 0.00000 0.00000 0.00000 12 4ZZ 0.00000 -0.48310 0.00000 0.00000 0.00000 13 4XY 0.36561 0.00000 0.06907 0.32872 0.21257 14 4XZ 0.25462 0.00000 0.10997 0.25458 0.10374 15 4YZ 0.00000 -0.20534 0.00000 0.00000 0.00000 16 2 H 1S 0.32323 -0.15641 0.11527 0.33875 0.16648 17 2S -0.03576 -0.01377 0.00825 0.02601 0.05546 18 3PX -0.31271 0.01133 -0.13210 -0.20601 -0.12365 19 3PY -0.11169 0.04004 -0.05043 -0.00041 0.03264 20 3PZ -0.02987 -0.23485 -0.11451 0.02096 -0.03194 21 3 H 1S -0.32323 -0.15641 -0.11527 -0.33875 -0.16648 22 2S 0.03576 -0.01377 -0.00825 -0.02601 -0.05546 23 3PX -0.31271 -0.01133 -0.13210 -0.20601 -0.12365 24 3PY 0.11169 0.04004 0.05043 0.00041 -0.03264 25 3PZ 0.02987 -0.23485 0.11451 -0.02096 0.03194 26 4 H 1S 0.00000 0.50227 0.00000 0.00000 0.00000 27 2S 0.00000 -0.00110 0.00000 0.00000 0.00000 28 3PX -0.09688 0.00000 0.10182 -0.09838 0.03119 29 3PY 0.00000 -0.09062 0.00000 0.00000 0.00000 30 3PZ 0.00000 -0.25558 0.00000 0.00000 0.00000 31 5 C 1S 0.00186 0.00386 -0.00669 0.00000 0.02295 32 2S -0.00876 0.03337 -0.05780 0.00000 0.22824 33 2PX -0.01074 0.00676 -0.05114 0.07340 -0.09686 34 2PY -0.04165 -0.04332 0.00676 0.12713 -0.00564 35 2PZ 0.02915 0.06039 -0.10459 0.00000 -0.03749 36 3S 0.03647 -0.16485 0.28553 0.00000 -0.55761 37 3PX -0.04491 0.13981 0.01904 -0.28923 0.65379 38 3PY 0.24623 0.18048 0.13981 -0.50096 -0.19584 39 3PZ -0.09147 -0.35745 0.61912 0.00000 -0.03344 40 4XX 0.15370 -0.09669 0.27108 -0.24654 -0.14666 41 4YY -0.26290 -0.16785 0.18712 0.24654 0.08231 42 4ZZ 0.14502 0.24155 -0.41838 0.00000 -0.01947 43 4XY -0.05099 0.04847 -0.01489 -0.16436 0.44154 44 4XZ -0.02005 0.13653 -0.12651 -0.12729 0.32311 45 4YZ 0.15858 0.03114 0.13653 -0.22048 -0.12665 46 6 C 1S -0.00186 0.00386 0.00669 0.00000 -0.02295 47 2S 0.00876 0.03337 0.05780 0.00000 -0.22824 48 2PX -0.01074 -0.00676 -0.05114 0.07340 -0.09686 49 2PY 0.04165 -0.04332 -0.00676 -0.12713 0.00564 50 2PZ -0.02915 0.06039 0.10459 0.00000 0.03749 51 3S -0.03647 -0.16485 -0.28553 0.00000 0.55761 52 3PX -0.04491 -0.13981 0.01904 -0.28923 0.65379 53 3PY -0.24623 0.18048 -0.13981 0.50096 0.19584 54 3PZ 0.09147 -0.35745 -0.61912 0.00000 0.03344 55 4XX -0.15370 -0.09669 -0.27108 0.24654 0.14666 56 4YY 0.26290 -0.16785 -0.18712 -0.24654 -0.08231 57 4ZZ -0.14502 0.24155 0.41838 0.00000 0.01947 58 4XY -0.05099 -0.04847 -0.01489 -0.16436 0.44154 59 4XZ -0.02005 -0.13653 -0.12651 -0.12729 0.32311 60 4YZ -0.15858 0.03114 -0.13653 0.22048 0.12665 61 7 H 1S 0.28497 0.17803 -0.07782 -0.33875 -0.04271 62 2S -0.04391 0.01403 -0.00780 -0.02601 0.01197 63 3PX -0.09058 -0.11520 -0.01992 0.10336 -0.11748 64 3PY -0.14257 -0.07214 -0.05343 0.17820 0.06281 65 3PZ 0.08111 0.01826 -0.26064 -0.02096 -0.03714 66 8 H 1S -0.11636 -0.25113 0.43498 0.00000 0.07769 67 2S 0.01813 0.00055 -0.00095 0.00000 0.03495 68 3PX 0.09766 0.08333 -0.04251 0.04919 -0.13728 69 3PY -0.11232 0.05371 0.08333 0.08520 0.09727 70 3PZ 0.05841 0.12779 -0.22134 0.00000 0.03201 71 9 H 1S -0.03825 -0.02162 -0.19309 0.33875 -0.20919 72 2S -0.00815 -0.00026 -0.01605 0.02601 -0.04349 73 3PX 0.01855 -0.03388 0.01394 0.10265 -0.20323 74 3PY -0.17693 -0.10600 -0.09565 0.17862 -0.02044 75 3PZ 0.11098 0.21660 -0.14613 0.02096 -0.00520 76 10 H 1S 0.11636 -0.25113 -0.43498 0.00000 -0.07769 77 2S -0.01813 0.00055 0.00095 0.00000 -0.03495 78 3PX 0.09766 -0.08333 -0.04251 0.04919 -0.13728 79 3PY 0.11232 0.05371 -0.08333 -0.08520 -0.09727 80 3PZ -0.05841 0.12779 0.22134 0.00000 -0.03201 81 11 H 1S -0.28497 0.17803 0.07782 0.33875 0.04271 82 2S 0.04391 0.01403 0.00780 0.02601 -0.01197 83 3PX -0.09058 0.11520 -0.01992 0.10336 -0.11748 84 3PY 0.14257 -0.07214 0.05343 -0.17820 -0.06281 85 3PZ -0.08111 0.01826 0.26064 0.02096 0.03714 86 12 H 1S 0.03825 -0.02162 0.19309 -0.33875 0.20919 87 2S 0.00815 -0.00026 0.01605 -0.02601 0.04349 88 3PX 0.01855 0.03388 0.01394 0.10265 -0.20323 89 3PY 0.17693 -0.10600 0.09565 -0.17862 0.02044 90 3PZ -0.11098 0.21660 0.14613 -0.02096 0.00520 91 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.02884 0.00000 0.04677 0.00000 -0.11014 94 2PY 0.00000 0.04677 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX -0.12610 0.00000 -0.19555 0.00000 0.49631 98 3PY 0.00000 -0.19555 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4S 0.00000 0.00000 0.00000 0.00000 0.00000 101 4PX -0.09937 0.00000 -0.46388 0.00000 0.18580 102 4PY 0.00000 -0.46388 0.00000 0.00000 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 5XX 0.00000 0.12553 0.00000 0.00000 0.00000 105 5YY 0.00000 -0.12553 0.00000 0.00000 0.00000 106 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 5XY 0.02861 0.00000 0.14495 0.00000 -0.34018 108 5XZ 0.09023 0.00000 0.14009 0.00000 -0.34870 109 5YZ 0.00000 0.14009 0.00000 0.00000 0.00000 81 82 83 84 85 (E)--V (E)--V (E)--V (A2)--V (A1)--V Eigenvalues -- 1.91314 2.15000 2.15000 2.15224 2.15336 1 1 C 1S 0.02650 0.00000 -0.00464 0.00000 0.00768 2 2S 0.26355 0.00000 -0.26900 0.00000 0.18489 3 2PX 0.00000 -0.01321 0.00000 -0.03899 0.00000 4 2PY -0.09360 0.00000 0.05429 0.00000 -0.03985 5 2PZ -0.04329 0.00000 -0.03019 0.00000 -0.03885 6 3S -0.64387 0.00000 0.48096 0.00000 -0.50921 7 3PX 0.00000 -0.28121 0.00000 0.45464 0.00000 8 3PY 0.76685 0.00000 -0.27081 0.00000 0.09530 9 3PZ -0.03861 0.00000 -0.24757 0.00000 -0.27370 10 4XX 0.41133 0.00000 0.05974 0.00000 0.09287 11 4YY -0.48564 0.00000 0.30663 0.00000 0.10772 12 4ZZ -0.02248 0.00000 -0.25027 0.00000 -0.25805 13 4XY 0.00000 0.27796 0.00000 -0.30006 0.00000 14 4XZ 0.00000 -0.03704 0.00000 0.09114 0.00000 15 4YZ 0.39624 0.00000 0.12141 0.00000 0.18288 16 2 H 1S -0.14543 0.04051 -0.06738 -0.03201 -0.00013 17 2S -0.01820 -0.19981 0.10711 0.27565 0.11202 18 3PX 0.06638 0.09944 0.04256 -0.12500 0.09862 19 3PY -0.17259 0.32576 -0.15126 -0.34611 -0.09650 20 3PZ -0.02444 -0.07171 0.27460 0.09421 0.24296 21 3 H 1S -0.14543 -0.04051 -0.06738 0.03201 -0.00013 22 2S -0.01820 0.19981 0.10711 -0.27565 0.11202 23 3PX -0.06638 0.09944 -0.04256 -0.12500 -0.09862 24 3PY -0.17259 -0.32576 -0.15126 0.34611 -0.09650 25 3PZ -0.02444 0.07171 0.27460 -0.09421 0.24296 26 4 H 1S 0.08971 0.00000 0.05037 0.00000 0.07143 27 2S 0.04036 0.00000 -0.33746 0.00000 -0.16452 28 3PX 0.00000 0.21970 0.00000 -0.20188 0.00000 29 3PY -0.19344 0.00000 0.35713 0.00000 0.38343 30 3PZ 0.03696 0.00000 -0.12039 0.00000 -0.11292 31 5 C 1S -0.01325 -0.00402 0.00232 0.00000 0.00768 32 2S -0.13178 -0.23296 0.13450 0.00000 0.18489 33 2PX -0.00564 0.03741 -0.02923 0.01949 -0.03451 34 2PY -0.10337 -0.02923 0.00367 0.03376 0.01992 35 2PZ 0.02165 -0.02614 0.01509 0.00000 -0.03885 36 3S 0.32194 0.41652 -0.24048 0.00000 -0.50921 37 3PX -0.19584 -0.27341 -0.00451 -0.22732 0.08253 38 3PY 0.42765 -0.00451 -0.27861 -0.39373 -0.04765 39 3PZ 0.01931 -0.21441 0.12379 0.00000 -0.27370 40 4XX 0.26877 0.31633 0.05809 0.22504 0.10401 41 4YY -0.23161 0.00096 -0.24127 -0.22504 0.09658 42 4ZZ 0.01124 -0.21674 0.12514 0.00000 -0.25805 43 4XY -0.13220 -0.03741 0.18208 0.15003 -0.00743 44 4XZ -0.12665 0.08180 -0.06861 -0.04557 0.15837 45 4YZ 0.17686 -0.06861 0.00257 -0.07893 -0.09144 46 6 C 1S -0.01325 0.00402 0.00232 0.00000 0.00768 47 2S -0.13178 0.23296 0.13450 0.00000 0.18489 48 2PX 0.00564 0.03741 0.02923 0.01949 0.03451 49 2PY -0.10337 0.02923 0.00367 -0.03376 0.01992 50 2PZ 0.02165 0.02614 0.01509 0.00000 -0.03885 51 3S 0.32194 -0.41652 -0.24048 0.00000 -0.50921 52 3PX 0.19584 -0.27341 0.00451 -0.22732 -0.08253 53 3PY 0.42765 0.00451 -0.27861 0.39373 -0.04765 54 3PZ 0.01931 0.21441 0.12379 0.00000 -0.27370 55 4XX 0.26877 -0.31633 0.05809 -0.22504 0.10401 56 4YY -0.23161 -0.00096 -0.24127 0.22504 0.09658 57 4ZZ 0.01124 0.21674 0.12514 0.00000 -0.25805 58 4XY 0.13220 -0.03741 -0.18208 0.15003 0.00743 59 4XZ 0.12665 0.08180 0.06861 -0.04557 -0.15837 60 4YZ 0.17686 0.06861 0.00257 0.07893 -0.09144 61 7 H 1S 0.21689 -0.03810 0.06877 0.03201 -0.00013 62 2S 0.05713 -0.00714 -0.22660 -0.27565 0.11202 63 3PX 0.02907 0.07090 0.34223 0.36224 -0.03426 64 3PY -0.17876 0.05904 -0.12272 -0.06481 0.13366 65 3PZ -0.01544 0.20195 -0.19940 -0.09421 0.24296 66 8 H 1S -0.04485 0.04362 -0.02519 0.00000 0.07143 67 2S -0.02018 -0.29225 0.16873 0.00000 -0.16452 68 3PX 0.09727 0.32278 -0.05951 0.10094 0.33206 69 3PY -0.02497 -0.05951 0.25406 0.17483 -0.19171 70 3PZ -0.01848 -0.10426 0.06020 0.00000 -0.11292 71 9 H 1S -0.07146 -0.07861 -0.00139 -0.03201 -0.00013 72 2S -0.03893 0.19267 0.11948 0.27565 0.11202 73 3PX 0.01331 -0.24807 -0.12512 -0.23724 -0.13288 74 3PY -0.09301 0.15808 0.19625 0.28131 -0.03716 75 3PZ 0.03988 0.27366 -0.07520 0.09421 0.24296 76 10 H 1S -0.04485 -0.04362 -0.02519 0.00000 0.07143 77 2S -0.02018 0.29225 0.16873 0.00000 -0.16452 78 3PX -0.09727 0.32278 0.05951 0.10094 -0.33206 79 3PY -0.02497 0.05951 0.25406 -0.17483 -0.19171 80 3PZ -0.01848 0.10426 0.06020 0.00000 -0.11292 81 11 H 1S 0.21689 0.03810 0.06877 -0.03201 -0.00013 82 2S 0.05713 0.00714 -0.22660 0.27565 0.11202 83 3PX -0.02907 0.07090 -0.34223 0.36224 0.03426 84 3PY -0.17876 -0.05904 -0.12272 0.06481 0.13366 85 3PZ -0.01544 -0.20195 -0.19940 0.09421 0.24296 86 12 H 1S -0.07146 0.07861 -0.00139 0.03201 -0.00013 87 2S -0.03893 -0.19267 0.11948 -0.27565 0.11202 88 3PX -0.01331 -0.24807 0.12512 -0.23724 0.13288 89 3PY -0.09301 -0.15808 0.19625 -0.28131 -0.03716 90 3PZ 0.03988 -0.27366 -0.07520 -0.09421 0.24296 91 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00132 92 2S 0.00000 0.00000 0.00000 0.00000 -0.04534 93 2PX 0.00000 -0.01593 0.00000 0.00000 0.00000 94 2PY -0.11014 0.00000 -0.01593 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02419 96 3S 0.00000 0.00000 0.00000 0.00000 -0.05321 97 3PX 0.00000 0.04875 0.00000 0.00000 0.00000 98 3PY 0.49631 0.00000 0.04875 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.08667 100 4S 0.00000 0.00000 0.00000 0.00000 0.92410 101 4PX 0.00000 -0.17880 0.00000 0.00000 0.00000 102 4PY 0.18580 0.00000 -0.17880 0.00000 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.00000 -0.30965 104 5XX -0.29461 0.00000 0.08594 0.00000 0.05863 105 5YY 0.29461 0.00000 -0.08594 0.00000 0.05863 106 5ZZ 0.00000 0.00000 0.00000 0.00000 -0.23589 107 5XY 0.00000 0.09924 0.00000 0.00000 0.00000 108 5XZ 0.00000 0.09528 0.00000 0.00000 0.00000 109 5YZ -0.34870 0.00000 0.09528 0.00000 0.00000 86 87 88 89 90 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 2.16389 2.16389 2.38463 2.42225 2.42225 1 1 C 1S 0.00000 0.00660 0.00206 0.00000 0.00038 2 2S 0.00000 0.17116 0.07984 0.00000 0.24917 3 2PX -0.06178 0.00000 0.00000 -0.03436 0.00000 4 2PY 0.00000 -0.06106 -0.05184 0.00000 -0.01514 5 2PZ 0.00000 -0.03664 0.02139 0.00000 -0.03942 6 3S 0.00000 -0.36687 -0.26526 0.00000 -0.18425 7 3PX -0.20192 0.00000 0.00000 0.19209 0.00000 8 3PY 0.00000 0.03888 -0.19727 0.00000 0.60591 9 3PZ 0.00000 -0.26988 0.16469 0.00000 -0.17457 10 4XX 0.00000 0.14825 0.13525 0.00000 -0.19257 11 4YY 0.00000 0.06901 -0.27974 0.00000 0.25613 12 4ZZ 0.00000 -0.28653 0.07428 0.00000 -0.13657 13 4XY 0.32222 0.00000 0.00000 -0.08531 0.00000 14 4XZ 0.02286 0.00000 0.00000 0.06245 0.00000 15 4YZ 0.00000 0.23583 0.15136 0.00000 -0.29336 16 2 H 1S 0.08869 -0.04275 -0.00122 0.00852 0.04884 17 2S -0.21362 0.15985 0.07660 0.10933 -0.14965 18 3PX 0.07845 0.11384 0.11948 -0.02698 -0.13868 19 3PY 0.33613 -0.08988 0.28333 -0.08212 -0.37597 20 3PZ -0.03253 0.19533 -0.20423 0.04203 0.28124 21 3 H 1S -0.08869 -0.04275 -0.00122 -0.00852 0.04884 22 2S 0.21362 0.15985 0.07660 -0.10933 -0.14965 23 3PX 0.07845 -0.11384 -0.11948 -0.02698 0.13868 24 3PY -0.33613 -0.08988 0.28333 0.08212 -0.37597 25 3PZ 0.03253 0.19533 -0.20423 -0.04203 0.28124 26 4 H 1S 0.00000 0.13597 0.00607 0.00000 0.07266 27 2S 0.00000 -0.24633 0.12486 0.00000 -0.11300 28 3PX 0.24737 0.00000 0.00000 -0.00691 0.00000 29 3PY 0.00000 0.37576 0.33469 0.00000 -0.54333 30 3PZ 0.00000 -0.12237 0.01265 0.00000 -0.01294 31 5 C 1S -0.00571 -0.00330 0.00206 0.00033 -0.00019 32 2S -0.14822 -0.08558 0.07984 0.21579 -0.12459 33 2PX 0.03035 0.05319 -0.04489 -0.01994 -0.00832 34 2PY -0.05319 0.03107 0.02592 -0.00832 -0.02955 35 2PZ 0.03174 0.01832 0.02139 -0.03414 0.01971 36 3S 0.31771 0.18343 -0.26526 -0.15956 0.09212 37 3PX -0.07964 0.07060 -0.17084 0.50245 -0.17919 38 3PY -0.07060 0.16116 0.09864 -0.17919 0.29554 39 3PZ 0.23372 0.13494 0.16469 -0.15118 0.08728 40 4XX 0.04391 -0.25370 -0.17599 0.09268 -0.12739 41 4YY -0.23207 0.14507 0.03150 -0.03763 0.09561 42 4ZZ 0.24814 0.14326 0.07428 -0.11828 0.06829 43 4XY 0.04625 -0.15933 0.20750 -0.21562 0.07524 44 4XZ -0.17116 -0.11202 0.13108 -0.20441 0.15407 45 4YZ 0.11202 0.04181 -0.07568 0.15407 -0.02651 46 6 C 1S 0.00571 -0.00330 0.00206 -0.00033 -0.00019 47 2S 0.14822 -0.08558 0.07984 -0.21579 -0.12459 48 2PX 0.03035 -0.05319 0.04489 -0.01994 0.00832 49 2PY 0.05319 0.03107 0.02592 0.00832 -0.02955 50 2PZ -0.03174 0.01832 0.02139 0.03414 0.01971 51 3S -0.31771 0.18343 -0.26526 0.15956 0.09212 52 3PX -0.07964 -0.07060 0.17084 0.50245 0.17919 53 3PY 0.07060 0.16116 0.09864 0.17919 0.29554 54 3PZ -0.23372 0.13494 0.16469 0.15118 0.08728 55 4XX -0.04391 -0.25370 -0.17599 -0.09268 -0.12739 56 4YY 0.23207 0.14507 0.03150 0.03763 0.09561 57 4ZZ -0.24814 0.14326 0.07428 0.11828 0.06829 58 4XY 0.04625 0.15933 -0.20750 -0.21562 -0.07524 59 4XZ -0.17116 0.11202 -0.13108 -0.20441 -0.15407 60 4YZ -0.11202 0.04181 -0.07568 -0.15407 -0.02651 61 7 H 1S 0.08136 -0.05543 -0.00122 0.04656 -0.01704 62 2S -0.24525 0.10508 0.07660 -0.07494 0.16950 63 3PX 0.18327 -0.27561 0.30511 -0.38433 0.12420 64 3PY -0.17436 0.01494 -0.03820 0.06763 -0.01861 65 3PZ -0.18542 -0.06949 -0.20423 0.26458 -0.10422 66 8 H 1S -0.11775 -0.06799 0.00607 0.06293 -0.03633 67 2S 0.21333 0.12316 0.12486 -0.09786 0.05650 68 3PX -0.21998 -0.26982 0.28985 -0.40923 0.23228 69 3PY 0.26982 -0.09159 -0.16734 0.23228 -0.14102 70 3PZ 0.10598 0.06119 0.01265 -0.01121 0.00647 71 9 H 1S -0.00733 0.09818 -0.00122 0.03804 -0.03180 72 2S -0.03162 -0.26493 0.07660 -0.18427 -0.01985 73 3PX -0.00923 0.28551 0.18564 -0.19311 0.17804 74 3PY 0.16447 -0.17756 -0.24513 0.23460 -0.20984 75 3PZ -0.15289 -0.12584 -0.20423 0.22255 -0.17702 76 10 H 1S 0.11775 -0.06799 0.00607 -0.06293 -0.03633 77 2S -0.21333 0.12316 0.12486 0.09786 0.05650 78 3PX -0.21998 0.26982 -0.28985 -0.40923 -0.23228 79 3PY -0.26982 -0.09159 -0.16734 -0.23228 -0.14102 80 3PZ -0.10598 0.06119 0.01265 0.01121 0.00647 81 11 H 1S -0.08136 -0.05543 -0.00122 -0.04656 -0.01704 82 2S 0.24525 0.10508 0.07660 0.07494 0.16950 83 3PX 0.18327 0.27561 -0.30511 -0.38433 -0.12420 84 3PY 0.17436 0.01494 -0.03820 -0.06763 -0.01861 85 3PZ 0.18542 -0.06949 -0.20423 -0.26458 -0.10422 86 12 H 1S 0.00733 0.09818 -0.00122 -0.03804 -0.03180 87 2S 0.03162 -0.26493 0.07660 0.18427 -0.01985 88 3PX -0.00923 -0.28551 -0.18564 -0.19311 -0.17804 89 3PY -0.16447 -0.17756 -0.24513 -0.23460 -0.20984 90 3PZ 0.15289 -0.12584 -0.20423 -0.22255 -0.17702 91 13 S 1S 0.00000 0.00000 -0.00131 0.00000 0.00000 92 2S 0.00000 0.00000 -0.02409 0.00000 0.00000 93 2PX 0.00771 0.00000 0.00000 -0.00228 0.00000 94 2PY 0.00000 -0.00771 0.00000 0.00000 -0.00228 95 2PZ 0.00000 0.00000 0.00424 0.00000 0.00000 96 3S 0.00000 0.00000 -0.10360 0.00000 0.00000 97 3PX -0.04129 0.00000 0.00000 0.07782 0.00000 98 3PY 0.00000 0.04129 0.00000 0.00000 0.07782 99 3PZ 0.00000 0.00000 0.01937 0.00000 0.00000 100 4S 0.00000 0.00000 0.00354 0.00000 0.00000 101 4PX -0.18599 0.00000 0.00000 0.19191 0.00000 102 4PY 0.00000 0.18599 0.00000 0.00000 0.19191 103 4PZ 0.00000 0.00000 -0.09865 0.00000 0.00000 104 5XX 0.00000 -0.19194 -0.01605 0.00000 -0.02104 105 5YY 0.00000 0.19194 -0.01605 0.00000 0.02104 106 5ZZ 0.00000 0.00000 -0.01574 0.00000 0.00000 107 5XY 0.22163 0.00000 0.00000 -0.02430 0.00000 108 5XZ -0.07046 0.00000 0.00000 0.03178 0.00000 109 5YZ 0.00000 0.07046 0.00000 0.00000 0.03178 91 92 93 94 95 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 2.59526 2.59526 2.62133 2.63300 2.63885 1 1 C 1S 0.00000 0.00167 0.00080 0.00000 0.00000 2 2S 0.00000 -0.06577 -0.01121 0.00000 0.00000 3 2PX -0.06010 0.00000 0.00000 -0.02310 -0.00190 4 2PY 0.00000 0.01487 0.00964 0.00000 0.00000 5 2PZ 0.00000 0.04322 0.03322 0.00000 0.00000 6 3S 0.00000 0.05409 -0.05270 0.00000 0.00000 7 3PX -0.19867 0.00000 0.00000 0.49100 -0.37443 8 3PY 0.00000 0.03842 0.11565 0.00000 0.00000 9 3PZ 0.00000 0.16302 0.23092 0.00000 0.00000 10 4XX 0.00000 -0.24822 -0.30971 0.00000 0.00000 11 4YY 0.00000 0.21605 0.23349 0.00000 0.00000 12 4ZZ 0.00000 0.05091 0.06638 0.00000 0.00000 13 4XY -0.18156 0.00000 0.00000 0.09204 -0.10336 14 4XZ 0.49612 0.00000 0.00000 -0.42280 0.35845 15 4YZ 0.00000 0.30104 0.34140 0.00000 0.00000 16 2 H 1S 0.00265 -0.01008 0.00003 0.01810 -0.02277 17 2S -0.13305 -0.05071 -0.08162 0.25185 -0.16877 18 3PX 0.01559 -0.18672 -0.22298 -0.06629 0.03687 19 3PY -0.08383 -0.17821 -0.20629 0.03315 -0.04797 20 3PZ 0.31791 -0.20615 -0.23826 -0.27249 0.24524 21 3 H 1S -0.00265 -0.01008 0.00003 -0.01810 0.02277 22 2S 0.13305 -0.05071 -0.08162 -0.25185 0.16877 23 3PX 0.01559 0.18672 0.22298 -0.06629 0.03687 24 3PY 0.08383 -0.17821 -0.20629 -0.03315 0.04797 25 3PZ -0.31791 -0.20615 -0.23826 0.27249 -0.24524 26 4 H 1S 0.00000 0.00977 -0.00190 0.00000 0.00000 27 2S 0.00000 0.10802 0.17176 0.00000 0.00000 28 3PX 0.46863 0.00000 0.00000 -0.47685 0.39258 29 3PY 0.00000 0.21705 0.24620 0.00000 0.00000 30 3PZ 0.00000 0.03700 0.03201 0.00000 0.00000 31 5 C 1S 0.00144 -0.00083 0.00080 0.00000 0.00239 32 2S -0.05696 0.03289 -0.01121 0.00000 -0.11534 33 2PX -0.00387 -0.03246 0.00835 0.01155 0.02196 34 2PY -0.03246 -0.04136 -0.00482 0.02000 -0.01378 35 2PZ 0.03743 -0.02161 0.03322 0.00000 0.00186 36 3S 0.04684 -0.02704 -0.05270 0.00000 0.05835 37 3PX -0.02085 -0.10266 0.10016 -0.24550 -0.29234 38 3PY -0.10266 -0.13939 -0.05782 -0.42522 -0.04739 39 3PZ 0.14118 -0.08151 0.23092 0.00000 -0.36977 40 4XX 0.01850 -0.16792 0.09769 -0.06903 -0.10667 41 4YY -0.04636 0.18400 -0.17391 0.06903 0.24420 42 4ZZ 0.04409 -0.02546 0.06638 0.00000 -0.05276 43 4XY -0.24643 0.03745 -0.27160 -0.04602 0.24751 44 4XZ 0.34981 0.08447 0.29566 0.21140 -0.14915 45 4YZ 0.08447 0.44735 -0.17070 0.36615 0.29306 46 6 C 1S -0.00144 -0.00083 0.00080 0.00000 -0.00239 47 2S 0.05696 0.03289 -0.01121 0.00000 0.11534 48 2PX -0.00387 0.03246 -0.00835 0.01155 0.02196 49 2PY 0.03246 -0.04136 -0.00482 -0.02000 0.01378 50 2PZ -0.03743 -0.02161 0.03322 0.00000 -0.00186 51 3S -0.04684 -0.02704 -0.05270 0.00000 -0.05835 52 3PX -0.02085 0.10266 -0.10016 -0.24550 -0.29234 53 3PY 0.10266 -0.13939 -0.05782 0.42522 0.04739 54 3PZ -0.14118 -0.08151 0.23092 0.00000 0.36977 55 4XX -0.01850 -0.16792 0.09769 0.06903 0.10667 56 4YY 0.04636 0.18400 -0.17391 -0.06903 -0.24420 57 4ZZ -0.04409 -0.02546 0.06638 0.00000 0.05276 58 4XY -0.24643 -0.03745 0.27160 -0.04602 0.24751 59 4XZ 0.34981 -0.08447 -0.29566 0.21140 -0.14915 60 4YZ -0.08447 0.44735 -0.17070 -0.36615 -0.29306 61 7 H 1S -0.00741 0.00734 0.00003 -0.01810 -0.01801 62 2S -0.11044 -0.08987 -0.08162 -0.25185 0.02839 63 3PX -0.24691 0.06773 -0.29014 0.00443 0.32125 64 3PY -0.03516 0.08429 -0.08996 0.07398 0.11019 65 3PZ -0.01957 0.37839 -0.23826 0.27249 0.35839 66 8 H 1S 0.00846 -0.00488 -0.00190 0.00000 -0.04020 67 2S 0.09355 -0.05401 0.17176 0.00000 -0.25003 68 3PX 0.27995 0.10894 0.21321 0.23843 -0.02305 69 3PY 0.10894 0.40573 -0.12310 0.41297 0.23997 70 3PZ 0.03205 -0.01850 0.03201 0.00000 -0.01494 71 9 H 1S -0.01006 0.00275 0.00003 0.01810 0.00476 72 2S 0.02261 0.14058 -0.08162 0.25185 0.19716 73 3PX -0.01261 0.10011 -0.06716 0.06186 0.12517 74 3PY 0.20300 -0.15001 0.29625 0.04083 -0.32537 75 3PZ -0.33748 -0.17224 -0.23826 -0.27249 0.11315 76 10 H 1S -0.00846 -0.00488 -0.00190 0.00000 0.04020 77 2S -0.09355 -0.05401 0.17176 0.00000 0.25003 78 3PX 0.27995 -0.10894 -0.21321 0.23843 -0.02305 79 3PY -0.10894 0.40573 -0.12310 -0.41297 -0.23997 80 3PZ -0.03205 -0.01850 0.03201 0.00000 0.01494 81 11 H 1S 0.00741 0.00734 0.00003 0.01810 0.01801 82 2S 0.11044 -0.08987 -0.08162 0.25185 -0.02839 83 3PX -0.24691 -0.06773 0.29014 0.00443 0.32125 84 3PY 0.03516 0.08429 -0.08996 -0.07398 -0.11019 85 3PZ 0.01957 0.37839 -0.23826 -0.27249 -0.35839 86 12 H 1S 0.01006 0.00275 0.00003 -0.01810 -0.00476 87 2S -0.02261 0.14058 -0.08162 -0.25185 -0.19716 88 3PX -0.01261 -0.10011 0.06716 0.06186 0.12517 89 3PY -0.20300 -0.15001 0.29625 -0.04083 0.32537 90 3PZ 0.33748 -0.17224 -0.23826 0.27249 -0.11315 91 13 S 1S 0.00000 0.00000 -0.00018 0.00000 0.00000 92 2S 0.00000 0.00000 -0.01022 0.00000 0.00000 93 2PX 0.00643 0.00000 0.00000 0.00000 0.01551 94 2PY 0.00000 0.00643 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 -0.01124 0.00000 0.00000 96 3S 0.00000 0.00000 -0.01859 0.00000 0.00000 97 3PX -0.02479 0.00000 0.00000 0.00000 -0.07892 98 3PY 0.00000 -0.02479 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.04250 0.00000 0.00000 100 4S 0.00000 0.00000 0.13582 0.00000 0.00000 101 4PX -0.00085 0.00000 0.00000 0.00000 0.22873 102 4PY 0.00000 -0.00085 0.00000 0.00000 0.00000 103 4PZ 0.00000 0.00000 -0.17757 0.00000 0.00000 104 5XX 0.00000 -0.04279 0.01101 0.00000 0.00000 105 5YY 0.00000 0.04279 0.01101 0.00000 0.00000 106 5ZZ 0.00000 0.00000 -0.06681 0.00000 0.00000 107 5XY -0.04941 0.00000 0.00000 0.00000 -0.02238 108 5XZ 0.01275 0.00000 0.00000 0.00000 0.00046 109 5YZ 0.00000 0.01275 0.00000 0.00000 0.00000 96 97 98 99 100 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.63885 2.93730 2.99012 2.99012 3.18694 1 1 C 1S -0.00276 -0.08026 0.00000 -0.11120 -0.00069 2 2S 0.13319 0.66459 0.00000 0.80239 -0.06391 3 2PX 0.00000 0.00000 -0.04576 0.00000 0.00000 4 2PY -0.02992 0.20294 0.00000 0.27610 0.20772 5 2PZ -0.00215 -0.06579 0.00000 -0.11328 0.48646 6 3S -0.06738 0.33016 0.00000 0.88734 0.11641 7 3PX 0.00000 0.00000 -0.01327 0.00000 0.00000 8 3PY 0.26498 0.24192 0.00000 0.31244 0.08095 9 3PZ 0.42697 -0.05883 0.00000 -0.13345 0.32211 10 4XX -0.39503 0.03921 0.00000 0.11037 0.48759 11 4YY 0.23623 -0.33100 0.00000 -0.47046 0.17692 12 4ZZ 0.06092 -0.02681 0.00000 0.00964 -0.63610 13 4XY 0.00000 0.00000 -0.02328 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01564 0.00000 0.00000 15 4YZ 0.31836 0.19627 0.00000 0.33295 0.04556 16 2 H 1S 0.00765 -0.18042 -0.01155 -0.27162 -0.23258 17 2S -0.13022 -0.22302 -0.02237 -0.38470 -0.14400 18 3PX -0.27438 -0.36163 -0.03237 -0.51101 -0.26062 19 3PY -0.28533 0.20563 0.01657 0.28948 0.15645 20 3PZ -0.27225 0.12678 0.01876 0.18852 0.11202 21 3 H 1S 0.00765 -0.18042 0.01155 -0.27162 -0.23258 22 2S -0.13022 -0.22302 0.02237 -0.38470 -0.14400 23 3PX 0.27438 0.36163 -0.03237 0.51101 0.26062 24 3PY -0.28533 0.20563 -0.01657 0.28948 0.15645 25 3PZ -0.27225 0.12678 -0.01876 0.18852 0.11202 26 4 H 1S 0.04642 -0.17095 0.00000 -0.25784 0.45052 27 2S 0.28871 -0.18517 0.00000 -0.40193 0.29046 28 3PX 0.00000 0.00000 0.01253 0.00000 0.00000 29 3PY 0.16159 -0.02665 0.00000 -0.03968 0.06308 30 3PZ 0.01725 -0.40792 0.00000 -0.61304 0.66612 31 5 C 1S 0.00138 -0.08026 -0.09630 0.05560 -0.00069 32 2S -0.06659 0.66459 0.69489 -0.40119 -0.06391 33 2PX 0.01378 0.17575 0.19564 -0.13937 0.17989 34 2PY -0.00605 -0.10147 -0.13937 0.03471 -0.10386 35 2PZ 0.00107 -0.06579 -0.09811 0.05664 0.48646 36 3S 0.03369 0.33016 0.76846 -0.44367 0.11641 37 3PX 0.04739 0.20951 0.23101 -0.14104 0.07010 38 3PY 0.34707 -0.12096 -0.14104 0.06816 -0.04047 39 3PZ -0.21349 -0.05883 -0.11557 0.06672 0.32211 40 4XX 0.02792 -0.23845 -0.29041 0.14750 0.25459 41 4YY 0.05148 -0.05334 -0.02144 0.03254 0.40993 42 4ZZ -0.03046 -0.02681 0.00835 -0.00482 -0.63610 43 4XY 0.20257 0.18510 0.24569 -0.15529 0.15534 44 4XZ -0.29306 0.16997 0.24580 -0.15094 0.03945 45 4YZ -0.18925 -0.09813 -0.15094 0.07150 -0.02278 46 6 C 1S 0.00138 -0.08026 0.09630 0.05560 -0.00069 47 2S -0.06659 0.66459 -0.69489 -0.40119 -0.06391 48 2PX -0.01378 -0.17575 0.19564 0.13937 -0.17989 49 2PY -0.00605 -0.10147 0.13937 0.03471 -0.10386 50 2PZ 0.00107 -0.06579 0.09811 0.05664 0.48646 51 3S 0.03369 0.33016 -0.76846 -0.44367 0.11641 52 3PX -0.04739 -0.20951 0.23101 0.14104 -0.07010 53 3PY 0.34707 -0.12096 0.14104 0.06816 -0.04047 54 3PZ -0.21349 -0.05883 0.11557 0.06672 0.32211 55 4XX 0.02792 -0.23845 0.29041 0.14750 0.25459 56 4YY 0.05148 -0.05334 0.02144 0.03254 0.40993 57 4ZZ -0.03046 -0.02681 -0.00835 -0.00482 -0.63610 58 4XY -0.20257 -0.18510 0.24569 0.15529 -0.15534 59 4XZ 0.29306 -0.16997 0.24580 0.15094 -0.03945 60 4YZ -0.18925 -0.09813 0.15094 0.07150 -0.02278 61 7 H 1S 0.01589 -0.18042 -0.24100 0.12581 -0.23258 62 2S 0.21127 -0.22302 -0.34435 0.17298 -0.14400 63 3PX 0.21216 -0.00274 -0.00508 0.00081 0.00518 64 3PY -0.00094 -0.41600 -0.52676 0.26220 -0.30393 65 3PZ -0.07626 0.12678 0.17265 -0.07801 0.11202 66 8 H 1S -0.02321 -0.17095 -0.22329 0.12892 0.45052 67 2S -0.14435 -0.18517 -0.34808 0.20097 0.29046 68 3PX -0.23997 -0.02308 -0.02662 0.02261 0.05463 69 3PY -0.25404 0.01332 0.02261 -0.00052 -0.03154 70 3PZ -0.00862 -0.40792 -0.53091 0.30652 0.66612 71 9 H 1S -0.02354 -0.18042 -0.22945 0.14581 -0.23258 72 2S -0.08105 -0.22302 -0.32198 0.21172 -0.14400 73 3PX 0.00301 0.35890 0.42312 -0.27954 0.26580 74 3PY -0.19702 0.21037 0.24804 -0.16600 0.14747 75 3PZ 0.34851 0.12678 0.15388 -0.11051 0.11202 76 10 H 1S -0.02321 -0.17095 0.22329 0.12892 0.45052 77 2S -0.14435 -0.18517 0.34808 0.20097 0.29046 78 3PX 0.23997 0.02308 -0.02662 -0.02261 -0.05463 79 3PY -0.25404 0.01332 -0.02261 -0.00052 -0.03154 80 3PZ -0.00862 -0.40792 0.53091 0.30652 0.66612 81 11 H 1S 0.01589 -0.18042 0.24100 0.12581 -0.23258 82 2S 0.21127 -0.22302 0.34435 0.17298 -0.14400 83 3PX -0.21216 0.00274 -0.00508 -0.00081 -0.00518 84 3PY -0.00094 -0.41600 0.52676 0.26220 -0.30393 85 3PZ -0.07626 0.12678 -0.17265 -0.07801 0.11202 86 12 H 1S -0.02354 -0.18042 0.22945 0.14581 -0.23258 87 2S -0.08105 -0.22302 0.32198 0.21172 -0.14400 88 3PX -0.00301 -0.35890 0.42312 0.27954 -0.26580 89 3PY -0.19702 0.21037 -0.24804 -0.16600 0.14747 90 3PZ 0.34851 0.12678 -0.15388 -0.11051 0.11202 91 13 S 1S 0.00000 0.01490 0.00000 0.00000 -0.00017 92 2S 0.00000 -0.10626 0.00000 0.00000 0.01028 93 2PX 0.00000 0.00000 -0.02428 0.00000 0.00000 94 2PY -0.01551 0.00000 0.00000 -0.02428 0.00000 95 2PZ 0.00000 0.01557 0.00000 0.00000 0.00329 96 3S 0.00000 0.41980 0.00000 0.00000 0.01091 97 3PX 0.00000 0.00000 0.08665 0.00000 0.00000 98 3PY 0.07892 0.00000 0.00000 0.08665 0.00000 99 3PZ 0.00000 -0.05146 0.00000 0.00000 -0.02731 100 4S 0.00000 0.62397 0.00000 0.00000 -0.24270 101 4PX 0.00000 0.00000 0.14309 0.00000 0.00000 102 4PY -0.22873 0.00000 0.00000 0.14309 0.00000 103 4PZ 0.00000 -0.22993 0.00000 0.00000 0.02623 104 5XX 0.01938 -0.21158 0.00000 -0.08717 -0.00854 105 5YY -0.01938 -0.21158 0.00000 0.08717 -0.00854 106 5ZZ 0.00000 -0.27432 0.00000 0.00000 0.05217 107 5XY 0.00000 0.00000 -0.10065 0.00000 0.00000 108 5XZ 0.00000 0.00000 -0.10230 0.00000 0.00000 109 5YZ -0.00046 0.00000 0.00000 -0.10230 0.00000 101 102 103 104 105 (E)--V (E)--V (A2)--V (E)--V (E)--V Eigenvalues -- 3.20244 3.20244 3.21842 3.22615 3.22615 1 1 C 1S 0.00000 -0.00101 0.00000 0.00000 0.00011 2 2S 0.00000 0.12219 0.00000 0.00000 -0.06558 3 2PX 0.46183 0.00000 0.49751 0.56644 0.00000 4 2PY 0.00000 0.21679 0.00000 0.00000 0.17963 5 2PZ 0.00000 0.51631 0.00000 0.00000 0.43725 6 3S 0.00000 -0.09951 0.00000 0.00000 0.07792 7 3PX 0.39557 0.00000 0.54846 0.32351 0.00000 8 3PY 0.00000 0.27725 0.00000 0.00000 0.08425 9 3PZ 0.00000 0.43481 0.00000 0.00000 0.36959 10 4XX 0.00000 0.50526 0.00000 0.00000 0.43598 11 4YY 0.00000 0.13537 0.00000 0.00000 0.16846 12 4ZZ 0.00000 -0.71171 0.00000 0.00000 -0.58949 13 4XY 0.50394 0.00000 0.55330 0.61976 0.00000 14 4XZ 0.34819 0.00000 0.38012 0.42242 0.00000 15 4YZ 0.00000 0.06146 0.00000 0.00000 0.02589 16 2 H 1S 0.37021 -0.23810 0.40890 0.41022 -0.19829 17 2S 0.27002 -0.22162 0.37855 0.30795 -0.15431 18 3PX 0.42133 -0.31556 0.46264 0.51201 -0.22771 19 3PY -0.25738 0.16309 -0.29616 -0.30678 0.13681 20 3PZ -0.17020 0.11683 -0.19628 -0.18751 0.09301 21 3 H 1S -0.37021 -0.23810 -0.40890 -0.41022 -0.19829 22 2S -0.27002 -0.22162 -0.37855 -0.30795 -0.15431 23 3PX 0.42133 0.31556 0.46264 0.51201 0.22771 24 3PY 0.25738 0.16309 0.29616 0.30678 0.13681 25 3PZ 0.17020 0.11683 0.19628 0.18751 0.09301 26 4 H 1S 0.00000 0.51444 0.00000 0.00000 0.40160 27 2S 0.00000 0.41040 0.00000 0.00000 0.37752 28 3PX -0.00975 0.00000 -0.02426 0.03145 0.00000 29 3PY 0.00000 0.04686 0.00000 0.00000 0.04981 30 3PZ 0.00000 0.71401 0.00000 0.00000 0.62706 31 5 C 1S -0.00088 0.00051 0.00000 -0.00010 -0.00006 32 2S 0.10582 -0.06109 0.00000 0.05679 0.03279 33 2PX 0.27805 0.10611 -0.24875 0.00689 -0.32306 34 2PY 0.10611 0.40057 -0.43085 0.32306 -0.37992 35 2PZ 0.44714 -0.25816 0.00000 -0.37867 -0.21863 36 3S -0.08618 0.04975 0.00000 -0.06748 -0.03896 37 3PX 0.30683 0.05124 -0.27423 0.01769 -0.17657 38 3PY 0.05124 0.36599 -0.47498 0.17657 -0.22157 39 3PZ 0.37655 -0.21740 0.00000 -0.32008 -0.18480 40 4XX 0.38629 0.21339 -0.41497 0.02860 -0.52022 41 4YY 0.16851 -0.53371 0.41497 -0.55206 0.21800 42 4ZZ -0.61636 0.35585 0.00000 0.51051 0.29474 43 4XY 0.28615 0.12574 -0.27665 0.03910 -0.33524 44 4XZ 0.13314 0.12416 -0.19006 0.08619 -0.19413 45 4YZ 0.12416 0.27651 -0.32919 0.19413 -0.31035 46 6 C 1S 0.00088 0.00051 0.00000 0.00010 -0.00006 47 2S -0.10582 -0.06109 0.00000 -0.05679 0.03279 48 2PX 0.27805 -0.10611 -0.24875 0.00689 0.32306 49 2PY -0.10611 0.40057 0.43085 -0.32306 -0.37992 50 2PZ -0.44714 -0.25816 0.00000 0.37867 -0.21863 51 3S 0.08618 0.04975 0.00000 0.06748 -0.03896 52 3PX 0.30683 -0.05124 -0.27423 0.01769 0.17657 53 3PY -0.05124 0.36599 0.47498 -0.17657 -0.22157 54 3PZ -0.37655 -0.21740 0.00000 0.32008 -0.18480 55 4XX -0.38629 0.21339 0.41497 -0.02860 -0.52022 56 4YY -0.16851 -0.53371 -0.41497 0.55206 0.21800 57 4ZZ 0.61636 0.35585 0.00000 -0.51051 0.29474 58 4XY 0.28615 -0.12574 -0.27665 0.03910 0.33524 59 4XZ 0.13314 -0.12416 -0.19006 0.08619 0.19413 60 4YZ -0.12416 0.27651 0.32919 -0.19413 -0.31035 61 7 H 1S -0.02109 0.43966 -0.40890 0.37683 -0.25612 62 2S -0.05692 0.34466 -0.37855 0.28761 -0.18954 63 3PX -0.02044 -0.00233 0.02516 -0.00885 0.00607 64 3PY -0.06050 0.60486 -0.54874 0.52842 -0.38405 65 3PZ 0.01608 -0.20581 0.19628 -0.17430 0.11588 66 8 H 1S 0.44552 -0.25722 0.00000 -0.34780 -0.20080 67 2S 0.35542 -0.20520 0.00000 -0.32694 -0.18876 68 3PX 0.03271 -0.02451 0.01213 -0.02950 -0.03519 69 3PY -0.02451 0.00441 0.02101 0.03519 -0.01113 70 3PZ 0.61835 -0.35701 0.00000 -0.54305 -0.31353 71 9 H 1S -0.39131 -0.20157 0.40890 -0.03339 0.45441 72 2S -0.32694 -0.12304 0.37855 -0.02034 0.34385 73 3PX 0.47574 0.22597 -0.48780 0.05964 -0.56796 74 3PY 0.28414 0.10868 -0.25258 0.03347 -0.31556 75 3PZ 0.18628 0.08898 -0.19628 0.01320 -0.20889 76 10 H 1S -0.44552 -0.25722 0.00000 0.34780 -0.20080 77 2S -0.35542 -0.20520 0.00000 0.32694 -0.18876 78 3PX 0.03271 0.02451 0.01213 -0.02950 0.03519 79 3PY 0.02451 0.00441 -0.02101 -0.03519 -0.01113 80 3PZ -0.61835 -0.35701 0.00000 0.54305 -0.31353 81 11 H 1S 0.02109 0.43966 0.40890 -0.37683 -0.25612 82 2S 0.05692 0.34466 0.37855 -0.28761 -0.18954 83 3PX -0.02044 0.00233 0.02516 -0.00885 -0.00607 84 3PY 0.06050 0.60486 0.54874 -0.52842 -0.38405 85 3PZ -0.01608 -0.20581 -0.19628 0.17430 0.11588 86 12 H 1S 0.39131 -0.20157 -0.40890 0.03339 0.45441 87 2S 0.32694 -0.12304 -0.37855 0.02034 0.34385 88 3PX 0.47574 -0.22597 -0.48780 0.05964 0.56796 89 3PY -0.28414 0.10868 0.25258 -0.03347 -0.31556 90 3PZ -0.18628 0.08898 0.19628 -0.01320 -0.20889 91 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX -0.00039 0.00000 0.00000 0.00243 0.00000 94 2PY 0.00000 -0.00039 0.00000 0.00000 -0.00243 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX -0.00322 0.00000 0.00000 -0.01748 0.00000 98 3PY 0.00000 -0.00322 0.00000 0.00000 0.01748 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4S 0.00000 0.00000 0.00000 0.00000 0.00000 101 4PX -0.03567 0.00000 0.00000 0.12270 0.00000 102 4PY 0.00000 -0.03567 0.00000 0.00000 -0.12270 103 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 5XX 0.00000 -0.03588 0.00000 0.00000 0.03421 105 5YY 0.00000 0.03588 0.00000 0.00000 -0.03421 106 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 5XY -0.04144 0.00000 0.00000 -0.03950 0.00000 108 5XZ -0.03127 0.00000 0.00000 -0.01092 0.00000 109 5YZ 0.00000 -0.03127 0.00000 0.00000 0.01092 106 107 108 109 (A1)--V (A1)--V (E)--V (E)--V Eigenvalues -- 3.70237 4.20640 4.23994 4.23994 1 1 C 1S -0.06691 0.27669 -0.40552 0.00000 2 2S 0.33327 -1.47901 2.16684 0.00000 3 2PX 0.00000 0.00000 0.00000 0.02024 4 2PY -0.05321 0.09529 -0.08383 0.00000 5 2PZ 0.02020 -0.03895 0.04360 0.00000 6 3S 0.12772 -1.73182 2.00040 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.22095 8 3PY 0.00177 0.36157 -0.30182 0.00000 9 3PZ 0.06084 -0.12312 0.00975 0.00000 10 4XX -0.37541 1.19318 -1.77156 0.00000 11 4YY -0.12598 1.00494 -1.51105 0.00000 12 4ZZ -0.33183 1.17360 -1.71557 0.00000 13 4XY 0.00000 0.00000 0.00000 -0.00075 14 4XZ 0.00000 0.00000 0.00000 -0.00008 15 4YZ -0.15093 0.08364 -0.14015 0.00000 16 2 H 1S 0.09643 -0.13641 0.22124 -0.02180 17 2S -0.04954 0.17086 -0.23529 -0.15501 18 3PX 0.07808 -0.15738 0.26268 -0.00238 19 3PY -0.03303 0.08868 -0.11394 0.03618 20 3PZ -0.04110 0.06547 -0.09394 0.01122 21 3 H 1S 0.09643 -0.13641 0.22124 0.02180 22 2S -0.04954 0.17086 -0.23529 0.15501 23 3PX -0.07808 0.15738 -0.26268 -0.00238 24 3PY -0.03303 0.08868 -0.11394 -0.03618 25 3PZ -0.04110 0.06547 -0.09394 -0.01122 26 4 H 1S 0.11360 -0.13458 0.19049 0.00000 27 2S -0.02130 0.10849 -0.35000 0.00000 28 3PX 0.00000 0.00000 0.00000 0.03772 29 3PY 0.01375 0.00418 0.06106 0.00000 30 3PZ 0.09960 -0.20834 0.27465 0.00000 31 5 C 1S -0.06691 0.27669 0.20276 -0.35119 32 2S 0.33327 -1.47901 -1.08342 1.87654 33 2PX -0.04608 0.08253 0.04506 -0.05781 34 2PY 0.02661 -0.04765 -0.00578 0.04506 35 2PZ 0.02020 -0.03895 -0.02180 0.03776 36 3S 0.12772 -1.73182 -1.00020 1.73240 37 3PX 0.00153 0.31313 0.03502 -0.28160 38 3PY -0.00088 -0.18079 -0.24117 0.03502 39 3PZ 0.06084 -0.12312 -0.00487 0.00844 40 4XX -0.18834 1.05200 0.78760 -1.36529 41 4YY -0.31305 1.14612 0.85370 -1.47753 42 4ZZ -0.33183 1.17360 0.85778 -1.48573 43 4XY -0.12471 0.09412 0.06480 -0.11299 44 4XZ -0.13071 0.07244 0.06065 -0.10513 45 4YZ 0.07547 -0.04182 -0.03509 0.06065 46 6 C 1S -0.06691 0.27669 0.20276 0.35119 47 2S 0.33327 -1.47901 -1.08342 -1.87654 48 2PX 0.04608 -0.08253 -0.04506 -0.05781 49 2PY 0.02661 -0.04765 -0.00578 -0.04506 50 2PZ 0.02020 -0.03895 -0.02180 -0.03776 51 3S 0.12772 -1.73182 -1.00020 -1.73240 52 3PX -0.00153 -0.31313 -0.03502 -0.28160 53 3PY -0.00088 -0.18079 -0.24117 -0.03502 54 3PZ 0.06084 -0.12312 -0.00487 -0.00844 55 4XX -0.18834 1.05200 0.78760 1.36529 56 4YY -0.31305 1.14612 0.85370 1.47753 57 4ZZ -0.33183 1.17360 0.85778 1.48573 58 4XY 0.12471 -0.09412 -0.06480 -0.11299 59 4XZ 0.13071 -0.07244 -0.06065 -0.10513 60 4YZ 0.07547 -0.04182 -0.03509 -0.06065 61 7 H 1S 0.09643 -0.13641 -0.12950 0.18069 62 2S -0.04954 0.17086 -0.01660 -0.28127 63 3PX 0.01043 -0.00189 0.00978 0.04336 64 3PY 0.08413 -0.18064 -0.15968 0.23627 65 3PZ -0.04110 0.06547 0.05669 -0.07575 66 8 H 1S 0.11360 -0.13458 -0.09525 0.16497 67 2S -0.02130 0.10849 0.17500 -0.30311 68 3PX 0.01191 0.00362 -0.01011 0.05522 69 3PY -0.00688 -0.00209 0.04355 -0.01011 70 3PZ 0.09960 -0.20834 -0.13733 0.23786 71 9 H 1S 0.09643 -0.13641 -0.09174 0.20250 72 2S -0.04954 0.17086 0.25189 -0.12626 73 3PX -0.06765 0.15549 0.08684 -0.21546 74 3PY -0.05110 0.09196 0.09914 -0.13965 75 3PZ -0.04110 0.06547 0.03726 -0.08697 76 10 H 1S 0.11360 -0.13458 -0.09525 -0.16497 77 2S -0.02130 0.10849 0.17500 0.30311 78 3PX -0.01191 -0.00362 0.01011 0.05522 79 3PY -0.00688 -0.00209 0.04355 0.01011 80 3PZ 0.09960 -0.20834 -0.13733 -0.23786 81 11 H 1S 0.09643 -0.13641 -0.12950 -0.18069 82 2S -0.04954 0.17086 -0.01660 0.28127 83 3PX -0.01043 0.00189 -0.00978 0.04336 84 3PY 0.08413 -0.18064 -0.15968 -0.23627 85 3PZ -0.04110 0.06547 0.05669 0.07575 86 12 H 1S 0.09643 -0.13641 -0.09174 -0.20250 87 2S -0.04954 0.17086 0.25189 0.12626 88 3PX 0.06765 -0.15549 -0.08684 -0.21546 89 3PY -0.05110 0.09196 0.09914 0.13965 90 3PZ -0.04110 0.06547 0.03726 0.08697 91 13 S 1S 0.15779 0.03932 0.00000 0.00000 92 2S -0.74378 -0.25692 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 -0.00279 94 2PY 0.00000 0.00000 -0.00279 0.00000 95 2PZ -0.01620 -0.00933 0.00000 0.00000 96 3S 5.97262 1.49815 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 -0.10693 98 3PY 0.00000 0.00000 -0.10693 0.00000 99 3PZ 0.09336 -0.00209 0.00000 0.00000 100 4S -0.12909 2.05413 0.00000 0.00000 101 4PX 0.00000 0.00000 0.00000 -0.30783 102 4PY 0.00000 0.00000 -0.30783 0.00000 103 4PZ -0.13259 -0.81787 0.00000 0.00000 104 5XX -2.62442 -0.77952 0.00734 0.00000 105 5YY -2.62442 -0.77952 -0.00734 0.00000 106 5ZZ -2.58809 -0.81814 0.00000 0.00000 107 5XY 0.00000 0.00000 0.00000 0.00847 108 5XZ 0.00000 0.00000 0.00000 -0.00942 109 5YZ 0.00000 0.00000 -0.00942 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05303 2 2S -0.05811 0.31052 3 2PX 0.00000 0.00000 0.43234 4 2PY -0.01308 0.02554 0.00000 0.33815 5 2PZ 0.00568 -0.01243 0.00000 0.04558 0.41095 6 3S -0.19492 0.31287 0.00000 0.00035 0.00636 7 3PX 0.00000 0.00000 0.21552 0.00000 0.00000 8 3PY 0.00966 -0.01031 0.00000 0.15192 0.02457 9 3PZ -0.00175 0.00033 0.00000 0.02862 0.19436 10 4XX -0.01455 -0.00679 0.00000 0.01324 0.01176 11 4YY -0.01539 -0.00688 0.00000 -0.01609 0.00815 12 4ZZ -0.01472 -0.00688 0.00000 -0.00452 -0.01672 13 4XY 0.00000 0.00000 0.01224 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.01594 0.00000 0.00000 15 4YZ 0.00034 0.00024 0.00000 0.01084 -0.00722 16 2 H 1S -0.05858 0.11373 -0.22046 0.12323 0.08862 17 2S -0.01234 0.03316 -0.14705 0.09008 0.05712 18 3PX -0.00486 0.00878 -0.00226 0.00589 0.00371 19 3PY 0.00266 -0.00496 0.00713 0.00220 -0.00236 20 3PZ 0.00194 -0.00355 0.00328 -0.00183 0.00563 21 3 H 1S -0.05858 0.11373 0.22046 0.12323 0.08862 22 2S -0.01234 0.03316 0.14705 0.09008 0.05712 23 3PX 0.00486 -0.00878 -0.00226 -0.00589 -0.00371 24 3PY 0.00266 -0.00496 -0.00713 0.00220 -0.00236 25 3PZ 0.00194 -0.00355 -0.00328 -0.00183 0.00563 26 4 H 1S -0.05860 0.11468 0.00000 -0.03307 -0.26533 27 2S -0.01055 0.03019 0.00000 -0.01032 -0.19265 28 3PX 0.00000 0.00000 0.00699 0.00000 0.00000 29 3PY -0.00069 0.00116 0.00000 0.00628 0.00075 30 3PZ -0.00573 0.01053 0.00000 -0.00075 -0.00814 31 5 C 1S -0.00162 0.00325 0.00760 -0.00771 -0.00350 32 2S 0.00325 -0.00582 -0.01392 0.01287 0.00474 33 2PX -0.00287 0.00418 0.01527 -0.03092 -0.00809 34 2PY 0.01044 -0.01849 -0.02609 0.04819 -0.00689 35 2PZ -0.00350 0.00474 -0.01001 -0.00357 -0.00475 36 3S 0.00188 -0.00694 -0.05025 0.04696 0.03447 37 3PX 0.00136 -0.00050 0.01373 -0.03329 -0.01926 38 3PY 0.00539 -0.00842 -0.01266 0.02347 -0.00711 39 3PZ -0.00242 0.00254 -0.02292 0.00521 -0.00392 40 4XX 0.00009 -0.00041 -0.00152 0.00263 0.00024 41 4YY -0.00127 0.00211 0.00263 -0.00687 0.00118 42 4ZZ 0.00042 -0.00086 -0.00039 0.00318 -0.00209 43 4XY 0.00012 -0.00008 0.00029 0.00212 -0.00106 44 4XZ -0.00028 0.00068 0.00127 -0.00343 0.00064 45 4YZ 0.00060 -0.00119 -0.00124 0.00202 0.00008 46 6 C 1S -0.00162 0.00325 -0.00760 -0.00771 -0.00350 47 2S 0.00325 -0.00582 0.01392 0.01287 0.00474 48 2PX 0.00287 -0.00418 0.01527 0.03092 0.00809 49 2PY 0.01044 -0.01849 0.02609 0.04819 -0.00689 50 2PZ -0.00350 0.00474 0.01001 -0.00357 -0.00475 51 3S 0.00188 -0.00694 0.05025 0.04696 0.03447 52 3PX -0.00136 0.00050 0.01373 0.03329 0.01926 53 3PY 0.00539 -0.00842 0.01266 0.02347 -0.00711 54 3PZ -0.00242 0.00254 0.02292 0.00521 -0.00392 55 4XX 0.00009 -0.00041 0.00152 0.00263 0.00024 56 4YY -0.00127 0.00211 -0.00263 -0.00687 0.00118 57 4ZZ 0.00042 -0.00086 0.00039 0.00318 -0.00209 58 4XY -0.00012 0.00008 0.00029 -0.00212 0.00106 59 4XZ 0.00028 -0.00068 0.00127 0.00343 -0.00064 60 4YZ 0.00060 -0.00119 0.00124 0.00202 0.00008 61 7 H 1S -0.00726 0.01256 0.01261 -0.03684 0.00759 62 2S -0.00528 0.01071 0.02189 -0.04652 0.00611 63 3PX -0.00018 0.00019 0.00033 -0.00112 0.00025 64 3PY 0.00010 -0.00005 -0.00006 0.00008 0.00008 65 3PZ 0.00005 -0.00012 -0.00013 0.00082 -0.00043 66 8 H 1S 0.00440 -0.00721 -0.00228 0.01704 -0.00102 67 2S 0.00231 -0.00545 -0.00539 0.01911 -0.01941 68 3PX 0.00012 -0.00021 0.00015 0.00019 0.00018 69 3PY -0.00014 0.00005 -0.00026 0.00062 -0.00073 70 3PZ 0.00008 -0.00020 -0.00049 0.00050 0.00037 71 9 H 1S 0.00184 -0.00396 -0.00662 0.00605 -0.00341 72 2S -0.00143 0.00080 0.00458 0.01134 0.00316 73 3PX 0.00001 0.00014 0.00032 -0.00072 -0.00015 74 3PY -0.00006 0.00000 0.00025 0.00080 0.00006 75 3PZ -0.00005 0.00016 0.00021 -0.00050 -0.00001 76 10 H 1S 0.00440 -0.00721 0.00228 0.01704 -0.00102 77 2S 0.00231 -0.00545 0.00539 0.01911 -0.01941 78 3PX -0.00012 0.00021 0.00015 -0.00019 -0.00018 79 3PY -0.00014 0.00005 0.00026 0.00062 -0.00073 80 3PZ 0.00008 -0.00020 0.00049 0.00050 0.00037 81 11 H 1S -0.00726 0.01256 -0.01261 -0.03684 0.00759 82 2S -0.00528 0.01071 -0.02189 -0.04652 0.00611 83 3PX 0.00018 -0.00019 0.00033 0.00112 -0.00025 84 3PY 0.00010 -0.00005 0.00006 0.00008 0.00008 85 3PZ 0.00005 -0.00012 0.00013 0.00082 -0.00043 86 12 H 1S 0.00184 -0.00396 0.00662 0.00605 -0.00341 87 2S -0.00143 0.00080 -0.00458 0.01134 0.00316 88 3PX -0.00001 -0.00014 0.00032 0.00072 0.00015 89 3PY -0.00006 0.00000 -0.00025 0.00080 0.00006 90 3PZ -0.00005 0.00016 -0.00021 -0.00050 -0.00001 91 13 S 1S -0.00045 0.00044 0.00000 -0.01256 0.00398 92 2S 0.00208 -0.00171 0.00000 0.05646 -0.01522 93 2PX 0.00000 0.00000 -0.00687 0.00000 0.00000 94 2PY 0.02122 -0.03549 0.00000 0.12749 -0.06127 95 2PZ -0.01201 0.02426 0.00000 -0.06867 0.03283 96 3S 0.00215 -0.01583 0.00000 -0.10817 0.03742 97 3PX 0.00000 0.00000 0.00960 0.00000 0.00000 98 3PY -0.04808 0.09014 0.00000 -0.33460 0.15524 99 3PZ 0.02890 -0.06174 0.00000 0.17895 -0.09412 100 4S 0.03715 -0.05110 0.00000 -0.04919 -0.06013 101 4PX 0.00000 0.00000 0.02905 0.00000 0.00000 102 4PY 0.00806 -0.01099 0.00000 -0.05966 0.04810 103 4PZ -0.00164 -0.00839 0.00000 0.07893 -0.03402 104 5XX 0.00551 -0.01131 0.00000 0.02340 -0.00497 105 5YY -0.01040 0.01895 0.00000 -0.01749 0.02796 106 5ZZ 0.00040 -0.00134 0.00000 -0.00710 -0.01717 107 5XY 0.00000 0.00000 0.03373 0.00000 0.00000 108 5XZ 0.00000 0.00000 -0.00433 0.00000 0.00000 109 5YZ 0.00894 -0.01679 0.00000 0.03924 0.00502 6 7 8 9 10 6 3S 0.34363 7 3PX 0.00000 0.10841 8 3PY -0.02911 0.00000 0.07341 9 3PZ 0.01297 0.00000 0.01323 0.09423 10 4XX -0.00635 0.00000 0.00641 0.00558 0.00109 11 4YY -0.00465 0.00000 -0.00651 0.00315 -0.00008 12 4ZZ -0.00632 0.00000 -0.00179 -0.00778 -0.00035 13 4XY 0.00000 0.00589 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00796 0.00000 0.00000 0.00000 15 4YZ -0.00115 0.00000 0.00472 -0.00339 0.00030 16 2 H 1S 0.11241 -0.10954 0.04835 0.04595 0.00438 17 2S 0.02849 -0.07228 0.03892 0.02806 0.00418 18 3PX 0.00887 -0.00113 0.00206 0.00203 0.00012 19 3PY -0.00547 0.00356 0.00136 -0.00116 0.00014 20 3PZ -0.00326 0.00162 -0.00054 0.00254 0.00014 21 3 H 1S 0.11241 0.10954 0.04835 0.04595 0.00438 22 2S 0.02849 0.07228 0.03892 0.02806 0.00418 23 3PX -0.00887 -0.00113 -0.00206 -0.00203 -0.00012 24 3PY -0.00547 -0.00356 0.00136 -0.00116 0.00014 25 3PZ -0.00326 -0.00162 -0.00054 0.00254 0.00014 26 4 H 1S 0.10748 0.00000 -0.02524 -0.12275 -0.01021 27 2S 0.02107 0.00000 -0.00763 -0.08822 -0.00615 28 3PX 0.00000 0.00350 0.00000 0.00000 0.00000 29 3PY 0.00091 0.00000 0.00272 0.00056 0.00022 30 3PZ 0.01059 0.00000 -0.00116 -0.00365 -0.00044 31 5 C 1S 0.00188 0.00535 -0.00152 -0.00242 -0.00084 32 2S -0.00694 -0.00754 0.00377 0.00254 0.00142 33 2PX 0.01554 0.00114 -0.02602 -0.00695 -0.00161 34 2PY -0.06699 -0.00539 0.03606 -0.02246 0.00303 35 2PZ 0.03447 -0.01579 -0.01312 -0.00392 0.00014 36 3S -0.00528 -0.02458 0.01648 0.01595 0.00369 37 3PX 0.00199 0.00368 -0.01843 -0.01162 -0.00189 38 3PY -0.02953 -0.00205 0.01550 -0.01266 0.00144 39 3PZ 0.01595 -0.01678 -0.00373 -0.00281 0.00027 40 4XX -0.00173 -0.00078 0.00182 -0.00059 0.00018 41 4YY 0.00481 0.00089 -0.00399 0.00087 -0.00028 42 4ZZ -0.00269 0.00031 0.00216 -0.00078 0.00001 43 4XY 0.00069 -0.00023 0.00024 -0.00032 0.00004 44 4XZ 0.00090 0.00059 -0.00198 0.00008 -0.00009 45 4YZ -0.00275 -0.00045 0.00143 -0.00062 0.00011 46 6 C 1S 0.00188 -0.00535 -0.00152 -0.00242 -0.00084 47 2S -0.00694 0.00754 0.00377 0.00254 0.00142 48 2PX -0.01554 0.00114 0.02602 0.00695 0.00161 49 2PY -0.06699 0.00539 0.03606 -0.02246 0.00303 50 2PZ 0.03447 0.01579 -0.01312 -0.00392 0.00014 51 3S -0.00528 0.02458 0.01648 0.01595 0.00369 52 3PX -0.00199 0.00368 0.01843 0.01162 0.00189 53 3PY -0.02953 0.00205 0.01550 -0.01266 0.00144 54 3PZ 0.01595 0.01678 -0.00373 -0.00281 0.00027 55 4XX -0.00173 0.00078 0.00182 -0.00059 0.00018 56 4YY 0.00481 -0.00089 -0.00399 0.00087 -0.00028 57 4ZZ -0.00269 -0.00031 0.00216 -0.00078 0.00001 58 4XY -0.00069 -0.00023 -0.00024 0.00032 -0.00004 59 4XZ -0.00090 0.00059 0.00198 -0.00008 0.00009 60 4YZ -0.00275 0.00045 0.00143 -0.00062 0.00011 61 7 H 1S 0.04862 -0.00052 -0.02888 0.01449 -0.00166 62 2S 0.03893 0.00673 -0.03033 0.01021 -0.00204 63 3PX 0.00021 0.00008 -0.00066 -0.00004 -0.00004 64 3PY 0.00094 -0.00028 -0.00037 0.00034 0.00002 65 3PZ -0.00022 -0.00013 0.00040 -0.00040 0.00003 66 8 H 1S -0.02888 0.00583 0.01521 0.00092 0.00059 67 2S -0.02293 0.00185 0.01454 -0.00713 -0.00019 68 3PX 0.00004 -0.00002 -0.00013 0.00008 0.00000 69 3PY -0.00080 -0.00001 0.00051 -0.00068 0.00003 70 3PZ -0.00085 -0.00005 0.00040 0.00019 0.00005 71 9 H 1S -0.00688 -0.00698 -0.00232 -0.00898 0.00085 72 2S -0.00056 -0.00053 0.00174 -0.00290 0.00086 73 3PX 0.00042 0.00022 -0.00023 0.00023 -0.00007 74 3PY -0.00078 0.00035 0.00074 -0.00014 0.00003 75 3PZ 0.00071 0.00000 -0.00032 0.00007 -0.00002 76 10 H 1S -0.02888 -0.00583 0.01521 0.00092 0.00059 77 2S -0.02293 -0.00185 0.01454 -0.00713 -0.00019 78 3PX -0.00004 -0.00002 0.00013 -0.00008 0.00000 79 3PY -0.00080 0.00001 0.00051 -0.00068 0.00003 80 3PZ -0.00085 0.00005 0.00040 0.00019 0.00005 81 11 H 1S 0.04862 0.00052 -0.02888 0.01449 -0.00166 82 2S 0.03893 -0.00673 -0.03033 0.01021 -0.00204 83 3PX -0.00021 0.00008 0.00066 0.00004 0.00004 84 3PY 0.00094 0.00028 -0.00037 0.00034 0.00002 85 3PZ -0.00022 0.00013 0.00040 -0.00040 0.00003 86 12 H 1S -0.00688 0.00698 -0.00232 -0.00898 0.00085 87 2S -0.00056 0.00053 0.00174 -0.00290 0.00086 88 3PX -0.00042 0.00022 0.00023 -0.00023 0.00007 89 3PY -0.00078 -0.00035 0.00074 -0.00014 0.00003 90 3PZ 0.00071 0.00000 -0.00032 0.00007 -0.00002 91 13 S 1S -0.00772 0.00000 0.00233 0.00085 -0.00039 92 2S 0.03186 0.00000 -0.00535 -0.00276 0.00249 93 2PX 0.00000 -0.00575 0.00000 0.00000 0.00000 94 2PY -0.06420 0.00000 0.06417 -0.02799 0.00475 95 2PZ 0.02983 0.00000 -0.03208 0.00836 -0.00095 96 3S -0.06039 0.00000 -0.00391 0.00991 -0.00662 97 3PX 0.00000 0.01100 0.00000 0.00000 0.00000 98 3PY 0.13392 0.00000 -0.16476 0.07097 -0.01169 99 3PZ -0.07018 0.00000 0.08137 -0.02606 0.00145 100 4S -0.08510 0.00000 0.00305 -0.03119 -0.00423 101 4PX 0.00000 0.01515 0.00000 0.00000 0.00000 102 4PY -0.00788 0.00000 -0.02652 0.01990 -0.00093 103 4PZ -0.01064 0.00000 0.03446 -0.00790 0.00056 104 5XX -0.01585 0.00000 0.01151 -0.00449 0.00123 105 5YY 0.02815 0.00000 -0.01057 0.01555 -0.00051 106 5ZZ -0.00475 0.00000 -0.00222 -0.00855 -0.00052 107 5XY 0.00000 0.01709 0.00000 0.00000 0.00000 108 5XZ 0.00000 -0.00383 0.00000 0.00000 0.00000 109 5YZ -0.02203 0.00000 0.02037 0.00284 0.00203 11 12 13 14 15 11 4YY 0.00139 12 4ZZ -0.00006 0.00117 13 4XY 0.00000 0.00000 0.00052 14 4XZ 0.00000 0.00000 0.00042 0.00060 15 4YZ -0.00064 0.00005 0.00000 0.00000 0.00073 16 2 H 1S -0.00541 -0.00695 -0.00650 -0.00808 0.00228 17 2S -0.00330 -0.00405 -0.00475 -0.00532 0.00225 18 3PX -0.00032 -0.00037 -0.00006 -0.00008 0.00010 19 3PY -0.00009 0.00017 0.00018 0.00027 0.00015 20 3PZ 0.00028 -0.00015 0.00011 0.00012 -0.00017 21 3 H 1S -0.00541 -0.00695 0.00650 0.00808 0.00228 22 2S -0.00330 -0.00405 0.00475 0.00532 0.00225 23 3PX 0.00032 0.00037 -0.00006 -0.00008 -0.00010 24 3PY -0.00009 0.00017 -0.00018 -0.00027 0.00015 25 3PZ 0.00028 -0.00015 -0.00011 -0.00012 -0.00017 26 4 H 1S -0.00694 0.00909 0.00000 0.00000 0.00375 27 2S -0.00559 0.00849 0.00000 0.00000 0.00253 28 3PX 0.00000 0.00000 0.00020 0.00026 0.00000 29 3PY -0.00033 -0.00006 0.00000 0.00000 0.00016 30 3PZ -0.00031 0.00011 0.00000 0.00000 0.00012 31 5 C 1S -0.00034 0.00042 0.00074 0.00038 -0.00054 32 2S 0.00028 -0.00086 -0.00130 -0.00070 0.00118 33 2PX -0.00151 0.00256 0.00407 -0.00019 -0.00259 34 2PY 0.00006 -0.00192 -0.00458 -0.00040 0.00348 35 2PZ 0.00127 -0.00209 -0.00100 0.00039 0.00051 36 3S -0.00062 -0.00269 -0.00292 -0.00193 0.00215 37 3PX 0.00007 0.00202 0.00214 0.00017 -0.00174 38 3PY -0.00026 -0.00081 -0.00233 -0.00021 0.00185 39 3PZ 0.00001 -0.00078 -0.00089 -0.00050 0.00038 40 4XX 0.00013 -0.00027 -0.00012 -0.00003 0.00025 41 4YY 0.00029 -0.00004 0.00015 0.00011 -0.00028 42 4ZZ -0.00032 0.00030 -0.00004 -0.00002 0.00000 43 4XY -0.00029 0.00014 0.00023 -0.00003 0.00002 44 4XZ 0.00010 -0.00001 0.00020 0.00000 -0.00006 45 4YZ -0.00002 -0.00002 -0.00021 -0.00001 0.00005 46 6 C 1S -0.00034 0.00042 -0.00074 -0.00038 -0.00054 47 2S 0.00028 -0.00086 0.00130 0.00070 0.00118 48 2PX 0.00151 -0.00256 0.00407 -0.00019 0.00259 49 2PY 0.00006 -0.00192 0.00458 0.00040 0.00348 50 2PZ 0.00127 -0.00209 0.00100 -0.00039 0.00051 51 3S -0.00062 -0.00269 0.00292 0.00193 0.00215 52 3PX -0.00007 -0.00202 0.00214 0.00017 0.00174 53 3PY -0.00026 -0.00081 0.00233 0.00021 0.00185 54 3PZ 0.00001 -0.00078 0.00089 0.00050 0.00038 55 4XX 0.00013 -0.00027 0.00012 0.00003 0.00025 56 4YY 0.00029 -0.00004 -0.00015 -0.00011 -0.00028 57 4ZZ -0.00032 0.00030 0.00004 0.00002 0.00000 58 4XY 0.00029 -0.00014 0.00023 -0.00003 -0.00002 59 4XZ -0.00010 0.00001 0.00020 0.00000 0.00006 60 4YZ -0.00002 -0.00002 0.00021 0.00001 0.00005 61 7 H 1S 0.00091 0.00029 0.00218 0.00021 -0.00194 62 2S 0.00142 0.00039 0.00199 0.00064 -0.00217 63 3PX 0.00001 0.00003 0.00007 0.00000 -0.00007 64 3PY 0.00000 -0.00001 0.00002 -0.00001 0.00001 65 3PZ -0.00001 -0.00004 -0.00004 0.00001 0.00006 66 8 H 1S -0.00140 0.00146 -0.00026 -0.00056 0.00029 67 2S -0.00252 0.00278 -0.00003 -0.00051 -0.00014 68 3PX -0.00006 0.00005 0.00007 -0.00001 -0.00005 69 3PY 0.00000 -0.00003 -0.00007 0.00000 0.00008 70 3PZ 0.00000 -0.00001 -0.00004 -0.00004 0.00004 71 9 H 1S -0.00044 -0.00026 0.00033 -0.00043 0.00050 72 2S -0.00058 -0.00056 0.00101 -0.00002 0.00055 73 3PX 0.00000 0.00005 0.00008 0.00000 -0.00005 74 3PY 0.00000 -0.00003 -0.00007 0.00003 0.00004 75 3PZ 0.00004 -0.00003 -0.00003 0.00003 -0.00001 76 10 H 1S -0.00140 0.00146 0.00026 0.00056 0.00029 77 2S -0.00252 0.00278 0.00003 0.00051 -0.00014 78 3PX 0.00006 -0.00005 0.00007 -0.00001 0.00005 79 3PY 0.00000 -0.00003 0.00007 0.00000 0.00008 80 3PZ 0.00000 -0.00001 0.00004 0.00004 0.00004 81 11 H 1S 0.00091 0.00029 -0.00218 -0.00021 -0.00194 82 2S 0.00142 0.00039 -0.00199 -0.00064 -0.00217 83 3PX -0.00001 -0.00003 0.00007 0.00000 0.00007 84 3PY 0.00000 -0.00001 -0.00002 0.00001 0.00001 85 3PZ -0.00001 -0.00004 0.00004 -0.00001 0.00006 86 12 H 1S -0.00044 -0.00026 -0.00033 0.00043 0.00050 87 2S -0.00058 -0.00056 -0.00101 0.00002 0.00055 88 3PX 0.00000 -0.00005 0.00008 0.00000 0.00005 89 3PY 0.00000 -0.00003 0.00007 -0.00003 0.00004 90 3PZ 0.00004 -0.00003 0.00003 -0.00003 -0.00001 91 13 S 1S 0.00129 0.00064 0.00000 0.00000 -0.00152 92 2S -0.00596 -0.00246 0.00000 0.00000 0.00703 93 2PX 0.00000 0.00000 0.00421 -0.00167 0.00000 94 2PY -0.00800 0.00040 0.00000 0.00000 0.00868 95 2PZ 0.00858 -0.00580 0.00000 0.00000 0.00097 96 3S 0.00963 0.00370 0.00000 0.00000 -0.01403 97 3PX 0.00000 0.00000 -0.00958 0.00245 0.00000 98 3PY 0.01504 -0.00210 0.00000 0.00000 -0.01791 99 3PZ -0.01850 0.01534 0.00000 0.00000 -0.00267 100 4S 0.00184 0.00684 0.00000 0.00000 -0.00482 101 4PX 0.00000 0.00000 -0.00107 0.00157 0.00000 102 4PY 0.00361 -0.00067 0.00000 0.00000 -0.00350 103 4PZ -0.00797 0.00585 0.00000 0.00000 -0.00125 104 5XX -0.00070 -0.00018 0.00000 0.00000 0.00121 105 5YY 0.00102 -0.00111 0.00000 0.00000 -0.00151 106 5ZZ 0.00005 0.00063 0.00000 0.00000 0.00048 107 5XY 0.00000 0.00000 0.00154 0.00110 0.00000 108 5XZ 0.00000 0.00000 0.00095 -0.00032 0.00000 109 5YZ -0.00119 -0.00043 0.00000 0.00000 0.00159 16 17 18 19 20 16 2 H 1S 0.20877 17 2S 0.12716 0.08513 18 3PX 0.00681 0.00344 0.00037 19 3PY -0.00512 -0.00255 -0.00016 0.00024 20 3PZ -0.00244 -0.00128 -0.00010 0.00006 0.00016 21 3 H 1S -0.01687 -0.02464 0.00451 0.00210 0.00095 22 2S -0.02464 -0.01930 0.00191 0.00219 0.00105 23 3PX -0.00451 -0.00191 -0.00035 0.00009 0.00006 24 3PY 0.00210 0.00219 -0.00009 0.00000 -0.00005 25 3PZ 0.00095 0.00105 -0.00006 -0.00005 0.00010 26 4 H 1S -0.02120 -0.02915 0.00053 -0.00039 -0.00474 27 2S -0.03115 -0.02513 -0.00092 0.00070 -0.00297 28 3PX -0.00358 -0.00240 -0.00004 0.00011 0.00005 29 3PY 0.00248 0.00165 0.00013 0.00003 -0.00004 30 3PZ 0.00195 -0.00013 0.00022 -0.00013 -0.00022 31 5 C 1S -0.00726 -0.00528 -0.00001 -0.00021 0.00005 32 2S 0.01256 0.01071 0.00005 0.00020 -0.00012 33 2PX -0.02560 -0.02935 -0.00037 -0.00071 0.00064 34 2PY 0.02934 0.04221 0.00034 0.00078 -0.00052 35 2PZ 0.00759 0.00611 0.00020 0.00017 -0.00043 36 3S 0.04862 0.03893 0.00093 -0.00029 -0.00022 37 3PX -0.02527 -0.02290 -0.00067 -0.00023 0.00028 38 3PY 0.01399 0.02100 0.00015 0.00037 -0.00031 39 3PZ 0.01449 0.01021 0.00027 -0.00020 -0.00040 40 4XX 0.00190 0.00204 0.00004 0.00004 -0.00003 41 4YY -0.00266 -0.00267 -0.00004 -0.00007 0.00006 42 4ZZ 0.00029 0.00039 0.00000 0.00003 -0.00004 43 4XY -0.00019 -0.00073 0.00002 0.00000 0.00000 44 4XZ -0.00158 -0.00156 -0.00003 -0.00005 0.00006 45 4YZ 0.00115 0.00164 0.00001 0.00003 -0.00002 46 6 C 1S 0.00184 -0.00143 0.00004 0.00004 -0.00005 47 2S -0.00396 0.00080 -0.00007 0.00012 0.00016 48 2PX -0.00193 -0.01211 0.00048 0.00081 0.00032 49 2PY -0.00876 -0.00170 -0.00016 0.00065 0.00043 50 2PZ -0.00341 0.00316 0.00002 -0.00016 -0.00001 51 3S -0.00688 -0.00056 0.00047 0.00076 0.00071 52 3PX 0.00550 -0.00124 0.00066 0.00048 0.00028 53 3PY -0.00488 -0.00133 -0.00009 0.00030 0.00016 54 3PZ -0.00898 -0.00290 0.00001 0.00027 0.00007 55 4XX 0.00013 0.00054 0.00002 0.00006 0.00001 56 4YY 0.00028 -0.00026 -0.00001 -0.00014 0.00001 57 4ZZ -0.00026 -0.00056 0.00000 0.00006 -0.00003 58 4XY -0.00081 -0.00122 -0.00001 -0.00002 0.00005 59 4XZ -0.00021 -0.00046 0.00002 0.00006 -0.00001 60 4YZ -0.00062 -0.00029 -0.00002 0.00002 0.00003 61 7 H 1S -0.01574 -0.02362 -0.00024 -0.00047 0.00031 62 2S -0.02362 -0.02582 -0.00045 -0.00038 0.00046 63 3PX -0.00053 -0.00056 -0.00001 -0.00002 0.00002 64 3PY 0.00003 -0.00020 0.00000 0.00001 0.00000 65 3PZ 0.00031 0.00046 0.00001 0.00002 -0.00002 66 8 H 1S 0.00305 0.00342 -0.00006 0.00009 0.00005 67 2S 0.00087 0.00026 -0.00008 0.00008 -0.00029 68 3PX -0.00022 -0.00033 0.00000 -0.00001 0.00001 69 3PY 0.00037 0.00059 0.00001 0.00001 -0.00002 70 3PZ 0.00047 0.00041 0.00000 0.00000 0.00000 71 9 H 1S 0.00298 0.00298 0.00005 -0.00003 0.00007 72 2S 0.00114 -0.00011 0.00026 0.00005 0.00015 73 3PX -0.00055 -0.00065 -0.00001 -0.00002 0.00001 74 3PY 0.00029 0.00055 0.00001 0.00002 -0.00001 75 3PZ -0.00014 -0.00006 0.00000 0.00001 0.00000 76 10 H 1S -0.00061 -0.00309 -0.00002 0.00032 -0.00001 77 2S -0.00480 -0.00581 -0.00010 0.00047 -0.00029 78 3PX -0.00013 -0.00030 0.00000 0.00001 0.00000 79 3PY -0.00008 0.00000 0.00000 0.00001 -0.00001 80 3PZ -0.00012 -0.00008 0.00000 0.00001 0.00001 81 11 H 1S 0.00298 0.00114 0.00002 -0.00062 -0.00014 82 2S 0.00298 -0.00011 -0.00015 -0.00084 -0.00006 83 3PX 0.00000 -0.00017 0.00001 0.00003 0.00000 84 3PY 0.00006 0.00020 0.00000 0.00000 -0.00001 85 3PZ 0.00007 0.00015 0.00000 0.00001 0.00000 86 12 H 1S -0.00124 0.00909 -0.00023 -0.00016 -0.00001 87 2S 0.00909 0.01316 0.00014 -0.00019 -0.00013 88 3PX 0.00002 0.00024 0.00000 -0.00001 0.00001 89 3PY 0.00028 -0.00003 0.00001 0.00000 0.00000 90 3PZ -0.00001 -0.00013 0.00000 -0.00001 0.00000 91 13 S 1S -0.00367 -0.00511 -0.00029 0.00001 0.00006 92 2S 0.01666 0.02055 0.00099 0.00030 -0.00029 93 2PX -0.00228 -0.01235 0.00005 -0.00009 0.00015 94 2PY 0.01603 0.02673 0.00027 0.00169 -0.00099 95 2PZ -0.00073 -0.00015 0.00012 -0.00085 0.00076 96 3S -0.03860 -0.03607 -0.00167 -0.00101 0.00105 97 3PX 0.00987 0.02879 -0.00009 0.00140 -0.00084 98 3PY -0.04722 -0.06221 -0.00098 -0.00612 0.00359 99 3PZ 0.00164 0.00030 -0.00004 0.00239 -0.00189 100 4S -0.04950 -0.03249 -0.00268 0.00083 -0.00007 101 4PX -0.01202 -0.00370 -0.00014 0.00071 0.00004 102 4PY -0.01397 -0.01041 -0.00078 -0.00080 0.00124 103 4PZ 0.00926 0.00345 0.00057 0.00068 -0.00094 104 5XX 0.00300 0.00599 -0.00003 0.00043 -0.00010 105 5YY 0.00622 -0.00072 0.00051 -0.00067 0.00029 106 5ZZ -0.00574 -0.00355 -0.00029 0.00011 -0.00017 107 5XY -0.01806 -0.01318 -0.00016 0.00048 0.00032 108 5XZ 0.00055 -0.00230 0.00003 -0.00019 0.00006 109 5YZ 0.00764 0.00900 0.00013 0.00065 -0.00002 21 22 23 24 25 21 3 H 1S 0.20877 22 2S 0.12716 0.08513 23 3PX -0.00681 -0.00344 0.00037 24 3PY -0.00512 -0.00255 0.00016 0.00024 25 3PZ -0.00244 -0.00128 0.00010 0.00006 0.00016 26 4 H 1S -0.02120 -0.02915 -0.00053 -0.00039 -0.00474 27 2S -0.03115 -0.02513 0.00092 0.00070 -0.00297 28 3PX 0.00358 0.00240 -0.00004 -0.00011 -0.00005 29 3PY 0.00248 0.00165 -0.00013 0.00003 -0.00004 30 3PZ 0.00195 -0.00013 -0.00022 -0.00013 -0.00022 31 5 C 1S 0.00184 -0.00143 -0.00004 0.00004 -0.00005 32 2S -0.00396 0.00080 0.00007 0.00012 0.00016 33 2PX 0.00193 0.01211 0.00048 -0.00081 -0.00032 34 2PY -0.00876 -0.00170 0.00016 0.00065 0.00043 35 2PZ -0.00341 0.00316 -0.00002 -0.00016 -0.00001 36 3S -0.00688 -0.00056 -0.00047 0.00076 0.00071 37 3PX -0.00550 0.00124 0.00066 -0.00048 -0.00028 38 3PY -0.00488 -0.00133 0.00009 0.00030 0.00016 39 3PZ -0.00898 -0.00290 -0.00001 0.00027 0.00007 40 4XX 0.00013 0.00054 -0.00002 0.00006 0.00001 41 4YY 0.00028 -0.00026 0.00001 -0.00014 0.00001 42 4ZZ -0.00026 -0.00056 0.00000 0.00006 -0.00003 43 4XY 0.00081 0.00122 -0.00001 0.00002 -0.00005 44 4XZ 0.00021 0.00046 0.00002 -0.00006 0.00001 45 4YZ -0.00062 -0.00029 0.00002 0.00002 0.00003 46 6 C 1S -0.00726 -0.00528 0.00001 -0.00021 0.00005 47 2S 0.01256 0.01071 -0.00005 0.00020 -0.00012 48 2PX 0.02560 0.02935 -0.00037 0.00071 -0.00064 49 2PY 0.02934 0.04221 -0.00034 0.00078 -0.00052 50 2PZ 0.00759 0.00611 -0.00020 0.00017 -0.00043 51 3S 0.04862 0.03893 -0.00093 -0.00029 -0.00022 52 3PX 0.02527 0.02290 -0.00067 0.00023 -0.00028 53 3PY 0.01399 0.02100 -0.00015 0.00037 -0.00031 54 3PZ 0.01449 0.01021 -0.00027 -0.00020 -0.00040 55 4XX 0.00190 0.00204 -0.00004 0.00004 -0.00003 56 4YY -0.00266 -0.00267 0.00004 -0.00007 0.00006 57 4ZZ 0.00029 0.00039 0.00000 0.00003 -0.00004 58 4XY 0.00019 0.00073 0.00002 0.00000 0.00000 59 4XZ 0.00158 0.00156 -0.00003 0.00005 -0.00006 60 4YZ 0.00115 0.00164 -0.00001 0.00003 -0.00002 61 7 H 1S 0.00298 0.00114 -0.00002 -0.00062 -0.00014 62 2S 0.00298 -0.00011 0.00015 -0.00084 -0.00006 63 3PX 0.00000 0.00017 0.00001 -0.00003 0.00000 64 3PY 0.00006 0.00020 0.00000 0.00000 -0.00001 65 3PZ 0.00007 0.00015 0.00000 0.00001 0.00000 66 8 H 1S -0.00061 -0.00309 0.00002 0.00032 -0.00001 67 2S -0.00480 -0.00581 0.00010 0.00047 -0.00029 68 3PX 0.00013 0.00030 0.00000 -0.00001 0.00000 69 3PY -0.00008 0.00000 0.00000 0.00001 -0.00001 70 3PZ -0.00012 -0.00008 0.00000 0.00001 0.00001 71 9 H 1S -0.00124 0.00909 0.00023 -0.00016 -0.00001 72 2S 0.00909 0.01316 -0.00014 -0.00019 -0.00013 73 3PX -0.00002 -0.00024 0.00000 0.00001 -0.00001 74 3PY 0.00028 -0.00003 -0.00001 0.00000 0.00000 75 3PZ -0.00001 -0.00013 0.00000 -0.00001 0.00000 76 10 H 1S 0.00305 0.00342 0.00006 0.00009 0.00005 77 2S 0.00087 0.00026 0.00008 0.00008 -0.00029 78 3PX 0.00022 0.00033 0.00000 0.00001 -0.00001 79 3PY 0.00037 0.00059 -0.00001 0.00001 -0.00002 80 3PZ 0.00047 0.00041 0.00000 0.00000 0.00000 81 11 H 1S -0.01574 -0.02362 0.00024 -0.00047 0.00031 82 2S -0.02362 -0.02582 0.00045 -0.00038 0.00046 83 3PX 0.00053 0.00056 -0.00001 0.00002 -0.00002 84 3PY 0.00003 -0.00020 0.00000 0.00001 0.00000 85 3PZ 0.00031 0.00046 -0.00001 0.00002 -0.00002 86 12 H 1S 0.00298 0.00298 -0.00005 -0.00003 0.00007 87 2S 0.00114 -0.00011 -0.00026 0.00005 0.00015 88 3PX 0.00055 0.00065 -0.00001 0.00002 -0.00001 89 3PY 0.00029 0.00055 -0.00001 0.00002 -0.00001 90 3PZ -0.00014 -0.00006 0.00000 0.00001 0.00000 91 13 S 1S -0.00367 -0.00511 0.00029 0.00001 0.00006 92 2S 0.01666 0.02055 -0.00099 0.00030 -0.00029 93 2PX 0.00228 0.01235 0.00005 0.00009 -0.00015 94 2PY 0.01603 0.02673 -0.00027 0.00169 -0.00099 95 2PZ -0.00073 -0.00015 -0.00012 -0.00085 0.00076 96 3S -0.03860 -0.03607 0.00167 -0.00101 0.00105 97 3PX -0.00987 -0.02879 -0.00009 -0.00140 0.00084 98 3PY -0.04722 -0.06221 0.00098 -0.00612 0.00359 99 3PZ 0.00164 0.00030 0.00004 0.00239 -0.00189 100 4S -0.04950 -0.03249 0.00268 0.00083 -0.00007 101 4PX 0.01202 0.00370 -0.00014 -0.00071 -0.00004 102 4PY -0.01397 -0.01041 0.00078 -0.00080 0.00124 103 4PZ 0.00926 0.00345 -0.00057 0.00068 -0.00094 104 5XX 0.00300 0.00599 0.00003 0.00043 -0.00010 105 5YY 0.00622 -0.00072 -0.00051 -0.00067 0.00029 106 5ZZ -0.00574 -0.00355 0.00029 0.00011 -0.00017 107 5XY 0.01806 0.01318 -0.00016 -0.00048 -0.00032 108 5XZ -0.00055 0.00230 0.00003 0.00019 -0.00006 109 5YZ 0.00764 0.00900 -0.00013 0.00065 -0.00002 26 27 28 29 30 26 4 H 1S 0.21043 27 2S 0.13596 0.10205 28 3PX 0.00000 0.00000 0.00011 29 3PY -0.00023 0.00009 0.00000 0.00013 30 3PZ 0.00886 0.00456 0.00000 0.00001 0.00051 31 5 C 1S 0.00440 0.00231 -0.00006 0.00017 0.00008 32 2S -0.00721 -0.00545 -0.00006 -0.00021 -0.00020 33 2PX 0.01362 0.01385 0.00047 0.00000 0.00019 34 2PY -0.01049 -0.01423 -0.00045 0.00030 -0.00068 35 2PZ -0.00102 -0.01941 -0.00054 0.00053 0.00037 36 3S -0.02888 -0.02293 -0.00067 0.00043 -0.00085 37 3PX 0.01608 0.01352 0.00032 -0.00033 0.00032 38 3PY -0.00256 -0.00566 -0.00020 0.00017 -0.00024 39 3PZ 0.00092 -0.00713 -0.00055 0.00041 0.00019 40 4XX -0.00110 -0.00196 -0.00003 0.00002 -0.00002 41 4YY 0.00029 -0.00075 0.00003 -0.00009 0.00007 42 4ZZ 0.00146 0.00278 0.00000 0.00006 -0.00001 43 4XY 0.00086 0.00115 0.00002 0.00007 0.00001 44 4XZ -0.00003 -0.00038 0.00004 -0.00008 0.00001 45 4YZ -0.00063 -0.00037 -0.00003 0.00004 -0.00005 46 6 C 1S 0.00440 0.00231 0.00006 0.00017 0.00008 47 2S -0.00721 -0.00545 0.00006 -0.00021 -0.00020 48 2PX -0.01362 -0.01385 0.00047 0.00000 -0.00019 49 2PY -0.01049 -0.01423 0.00045 0.00030 -0.00068 50 2PZ -0.00102 -0.01941 0.00054 0.00053 0.00037 51 3S -0.02888 -0.02293 0.00067 0.00043 -0.00085 52 3PX -0.01608 -0.01352 0.00032 0.00033 -0.00032 53 3PY -0.00256 -0.00566 0.00020 0.00017 -0.00024 54 3PZ 0.00092 -0.00713 0.00055 0.00041 0.00019 55 4XX -0.00110 -0.00196 0.00003 0.00002 -0.00002 56 4YY 0.00029 -0.00075 -0.00003 -0.00009 0.00007 57 4ZZ 0.00146 0.00278 0.00000 0.00006 -0.00001 58 4XY -0.00086 -0.00115 0.00002 -0.00007 -0.00001 59 4XZ 0.00003 0.00038 0.00004 0.00008 -0.00001 60 4YZ -0.00063 -0.00037 0.00003 0.00004 -0.00005 61 7 H 1S 0.00305 0.00087 0.00021 -0.00038 0.00047 62 2S 0.00342 0.00026 0.00034 -0.00058 0.00041 63 3PX 0.00005 0.00003 0.00001 -0.00001 0.00000 64 3PY -0.00009 -0.00011 0.00000 0.00000 0.00000 65 3PZ 0.00005 -0.00029 -0.00001 0.00002 0.00000 66 8 H 1S 0.00119 0.01499 0.00025 -0.00018 -0.00031 67 2S 0.01499 0.02659 0.00008 0.00022 0.00004 68 3PX -0.00003 0.00023 0.00001 0.00002 -0.00001 69 3PY 0.00030 -0.00004 0.00000 0.00000 0.00001 70 3PZ -0.00031 0.00004 0.00000 -0.00002 -0.00001 71 9 H 1S -0.00061 -0.00480 0.00000 0.00015 -0.00012 72 2S -0.00309 -0.00581 0.00015 0.00026 -0.00008 73 3PX 0.00029 0.00046 0.00000 -0.00001 0.00001 74 3PY -0.00014 -0.00015 0.00000 0.00001 0.00000 75 3PZ -0.00001 -0.00029 -0.00001 0.00000 0.00001 76 10 H 1S 0.00119 0.01499 -0.00025 -0.00018 -0.00031 77 2S 0.01499 0.02659 -0.00008 0.00022 0.00004 78 3PX 0.00003 -0.00023 0.00001 -0.00002 0.00001 79 3PY 0.00030 -0.00004 0.00000 0.00000 0.00001 80 3PZ -0.00031 0.00004 0.00000 -0.00002 -0.00001 81 11 H 1S 0.00305 0.00087 -0.00021 -0.00038 0.00047 82 2S 0.00342 0.00026 -0.00034 -0.00058 0.00041 83 3PX -0.00005 -0.00003 0.00001 0.00001 0.00000 84 3PY -0.00009 -0.00011 0.00000 0.00000 0.00000 85 3PZ 0.00005 -0.00029 0.00001 0.00002 0.00000 86 12 H 1S -0.00061 -0.00480 0.00000 0.00015 -0.00012 87 2S -0.00309 -0.00581 -0.00015 0.00026 -0.00008 88 3PX -0.00029 -0.00046 0.00000 0.00001 -0.00001 89 3PY -0.00014 -0.00015 0.00000 0.00001 0.00000 90 3PZ -0.00001 -0.00029 0.00001 0.00000 0.00001 91 13 S 1S -0.00065 0.00036 0.00000 0.00006 -0.00024 92 2S 0.00108 -0.00491 0.00000 0.00013 0.00057 93 2PX 0.00000 0.00000 0.00022 0.00000 0.00000 94 2PY 0.01571 0.02119 0.00000 0.00168 -0.00012 95 2PZ -0.02104 -0.04805 0.00000 -0.00137 0.00029 96 3S -0.01237 0.01559 0.00000 -0.00081 -0.00106 97 3PX 0.00000 0.00000 -0.00040 0.00000 0.00000 98 3PY -0.04222 -0.04847 0.00000 -0.00547 0.00070 99 3PZ 0.06193 0.12437 0.00000 0.00547 -0.00129 100 4S 0.03025 0.04897 0.00000 -0.00051 -0.00069 101 4PX 0.00000 0.00000 0.00031 0.00000 0.00000 102 4PY -0.03003 -0.02037 0.00000 -0.00111 -0.00119 103 4PZ 0.02867 0.05125 0.00000 0.00238 -0.00002 104 5XX -0.00308 -0.00210 0.00000 0.00039 -0.00034 105 5YY -0.00944 -0.01016 0.00000 -0.00019 0.00016 106 5ZZ 0.01018 0.00714 0.00000 -0.00025 0.00028 107 5XY 0.00000 0.00000 0.00059 0.00000 0.00000 108 5XZ 0.00000 0.00000 -0.00005 0.00000 0.00000 109 5YZ -0.01153 -0.00433 0.00000 0.00059 -0.00073 31 32 33 34 35 31 5 C 1S 2.05303 32 2S -0.05811 0.31052 33 2PX -0.01133 0.02212 0.36170 34 2PY 0.00654 -0.01277 0.04078 0.40879 35 2PZ 0.00568 -0.01243 0.03948 -0.02279 0.41095 36 3S -0.19492 0.31287 0.00031 -0.00018 0.00636 37 3PX 0.00837 -0.00892 0.16782 0.02754 0.02127 38 3PY -0.00483 0.00515 0.02754 0.19962 -0.01228 39 3PZ -0.00175 0.00033 0.02479 -0.01431 0.19436 40 4XX -0.01518 -0.00686 -0.00299 0.01233 0.00905 41 4YY -0.01476 -0.00681 0.00053 -0.01091 0.01086 42 4ZZ -0.01472 -0.00688 -0.00391 0.00226 -0.01672 43 4XY 0.00042 0.00004 0.01576 -0.00203 0.00180 44 4XZ 0.00030 0.00021 0.01212 0.00221 -0.00625 45 4YZ -0.00017 -0.00012 0.00221 0.01467 0.00361 46 6 C 1S -0.00162 0.00325 -0.01048 -0.00273 -0.00350 47 2S 0.00325 -0.00582 0.01810 0.00562 0.00474 48 2PX 0.01048 -0.01810 0.06465 -0.00241 -0.00192 49 2PY -0.00273 0.00562 0.00241 -0.00118 0.01045 50 2PZ -0.00350 0.00474 0.00192 0.01045 -0.00475 51 3S 0.00188 -0.00694 0.06579 0.02004 0.03447 52 3PX 0.00399 -0.00704 0.04093 -0.00305 0.00347 53 3PY -0.00387 0.00464 0.01758 -0.00373 0.02024 54 3PZ -0.00242 0.00254 0.01598 0.01724 -0.00392 55 4XX -0.00102 0.00154 -0.00596 0.00185 0.00174 56 4YY -0.00016 0.00016 0.00173 -0.00070 -0.00032 57 4ZZ 0.00042 -0.00086 0.00294 -0.00125 -0.00209 58 4XY 0.00062 -0.00122 0.00431 0.00008 0.00006 59 4XZ 0.00066 -0.00137 0.00386 -0.00025 -0.00025 60 4YZ -0.00006 0.00001 0.00193 -0.00057 -0.00059 61 7 H 1S -0.05858 0.11373 -0.00351 -0.25254 0.08862 62 2S -0.01234 0.03316 0.00449 -0.17239 0.05712 63 3PX -0.00013 0.00010 0.00672 0.00195 -0.00019 64 3PY -0.00554 0.01009 0.00070 -0.00678 0.00439 65 3PZ 0.00194 -0.00355 0.00005 0.00375 0.00563 66 8 H 1S -0.05860 0.11468 -0.02864 0.01654 -0.26533 67 2S -0.01055 0.03019 -0.00894 0.00516 -0.19265 68 3PX -0.00059 0.00100 0.00646 0.00031 0.00065 69 3PY 0.00034 -0.00058 0.00031 0.00682 -0.00038 70 3PZ -0.00573 0.01053 -0.00065 0.00037 -0.00814 71 9 H 1S -0.05858 0.11373 0.21695 0.12931 0.08862 72 2S -0.01234 0.03316 0.15154 0.08231 0.05712 73 3PX 0.00474 -0.00869 -0.00455 -0.00580 -0.00390 74 3PY 0.00288 -0.00513 -0.00456 0.00449 -0.00203 75 3PZ 0.00194 -0.00355 -0.00323 -0.00192 0.00563 76 10 H 1S 0.00440 -0.00721 0.01590 -0.00655 -0.00102 77 2S 0.00231 -0.00545 0.01925 -0.00488 -0.01941 78 3PX -0.00018 0.00015 0.00054 0.00004 -0.00073 79 3PY -0.00003 0.00016 -0.00041 0.00023 0.00021 80 3PZ 0.00008 -0.00020 0.00068 0.00018 0.00037 81 11 H 1S 0.00184 -0.00396 0.00855 0.00270 -0.00341 82 2S -0.00143 0.00080 0.00753 -0.00963 0.00316 83 3PX -0.00005 -0.00007 0.00089 -0.00058 0.00012 84 3PY 0.00002 -0.00012 0.00040 0.00024 0.00010 85 3PZ -0.00005 0.00016 -0.00053 0.00007 -0.00001 86 12 H 1S -0.00726 0.01256 -0.03821 0.00750 0.00759 87 2S -0.00528 0.01071 -0.05123 0.00431 0.00611 88 3PX 0.00018 -0.00014 0.00065 -0.00012 -0.00005 89 3PY 0.00011 -0.00014 0.00094 -0.00025 -0.00026 90 3PZ 0.00005 -0.00012 0.00077 -0.00029 -0.00043 91 13 S 1S -0.00045 0.00044 -0.01087 0.00628 0.00398 92 2S 0.00208 -0.00171 0.04889 -0.02823 -0.01522 93 2PX 0.01838 -0.03074 0.09390 -0.05818 -0.05306 94 2PY -0.01061 0.01775 -0.05818 0.02672 0.03064 95 2PZ -0.01201 0.02426 -0.05947 0.03434 0.03283 96 3S 0.00215 -0.01583 -0.09368 0.05408 0.03742 97 3PX -0.04164 0.07806 -0.24855 0.14904 0.13444 98 3PY 0.02404 -0.04507 0.14904 -0.07645 -0.07762 99 3PZ 0.02890 -0.06174 0.15498 -0.08948 -0.09412 100 4S 0.03715 -0.05110 -0.04260 0.02459 -0.06013 101 4PX 0.00698 -0.00952 -0.03748 0.03841 0.04166 102 4PY -0.00403 0.00549 0.03841 0.00687 -0.02405 103 4PZ -0.00164 -0.00839 0.06836 -0.03946 -0.03402 104 5XX -0.00643 0.01139 0.00635 0.02554 0.01972 105 5YY 0.00153 -0.00374 -0.00124 -0.02850 0.00326 106 5ZZ 0.00040 -0.00134 -0.00615 0.00355 -0.01717 107 5XY 0.00796 -0.01513 0.02614 0.00438 -0.01647 108 5XZ 0.00774 -0.01454 0.02834 -0.01887 0.00435 109 5YZ -0.00447 0.00839 -0.01887 0.00656 -0.00251 36 37 38 39 40 36 3S 0.34363 37 3PX -0.02521 0.08216 38 3PY 0.01456 0.01515 0.09966 39 3PZ 0.01297 0.01146 -0.00661 0.09423 40 4XX -0.00508 -0.00063 0.00547 0.00376 0.00111 41 4YY -0.00592 0.00055 -0.00542 0.00497 0.00012 42 4ZZ -0.00632 -0.00155 0.00090 -0.00778 -0.00013 43 4XY -0.00085 0.00707 -0.00068 0.00121 -0.00021 44 4XZ -0.00100 0.00553 0.00140 -0.00294 -0.00019 45 4YZ 0.00058 0.00140 0.00715 0.00170 0.00048 46 6 C 1S 0.00188 -0.00399 -0.00387 -0.00242 -0.00102 47 2S -0.00694 0.00704 0.00464 0.00254 0.00154 48 2PX -0.06579 0.04093 -0.01758 -0.01598 0.00596 49 2PY 0.02004 0.00305 -0.00373 0.01724 0.00185 50 2PZ 0.03447 -0.00347 0.02024 -0.00392 0.00174 51 3S -0.00528 0.02656 0.01304 0.01595 0.00265 52 3PX -0.02656 0.02141 -0.00819 -0.00516 0.00267 53 3PY 0.01304 0.00819 -0.00223 0.01640 0.00080 54 3PZ 0.01595 0.00516 0.01640 -0.00281 0.00074 55 4XX 0.00265 -0.00267 0.00080 0.00074 0.00036 56 4YY 0.00043 0.00074 0.00019 -0.00046 -0.00010 57 4ZZ -0.00269 0.00171 -0.00135 -0.00078 -0.00021 58 4XY -0.00362 0.00277 -0.00077 -0.00057 0.00029 59 4XZ -0.00283 0.00227 -0.00053 -0.00058 0.00020 60 4YZ 0.00060 0.00101 -0.00025 0.00025 0.00000 61 7 H 1S 0.11241 -0.01290 -0.11904 0.04595 -0.00784 62 2S 0.02849 -0.00244 -0.08205 0.02806 -0.00499 63 3PX -0.00030 0.00317 0.00108 0.00001 -0.00004 64 3PY 0.01042 -0.00042 -0.00294 0.00234 -0.00028 65 3PZ -0.00326 0.00035 0.00167 0.00254 0.00033 66 8 H 1S 0.10748 -0.02186 0.01262 -0.12275 -0.00776 67 2S 0.02107 -0.00661 0.00382 -0.08822 -0.00573 68 3PX 0.00079 0.00291 0.00034 0.00048 -0.00009 69 3PY -0.00046 0.00034 0.00330 -0.00028 0.00023 70 3PZ 0.01059 -0.00101 0.00058 -0.00365 -0.00034 71 9 H 1S 0.11241 0.09664 0.07069 0.04595 0.00191 72 2S 0.02849 0.06984 0.04314 0.02806 0.00213 73 3PX -0.00918 -0.00170 -0.00323 -0.00202 -0.00006 74 3PY -0.00495 -0.00173 0.00193 -0.00118 0.00023 75 3PZ -0.00326 -0.00127 -0.00113 0.00254 0.00016 76 10 H 1S -0.02888 0.01026 -0.01265 0.00092 -0.00070 77 2S -0.02293 0.01166 -0.00888 -0.00713 -0.00192 78 3PX -0.00071 0.00044 -0.00026 -0.00063 0.00010 79 3PY 0.00036 -0.00013 0.00005 0.00027 0.00005 80 3PZ -0.00085 0.00037 -0.00016 0.00019 0.00004 81 11 H 1S -0.00688 0.00148 0.00721 -0.00898 -0.00036 82 2S -0.00056 0.00177 -0.00041 -0.00290 -0.00098 83 3PX -0.00089 0.00056 -0.00054 -0.00024 0.00010 84 3PY 0.00002 0.00003 0.00040 -0.00012 0.00004 85 3PZ 0.00071 -0.00028 0.00016 0.00007 0.00005 86 12 H 1S 0.04862 -0.02475 0.01489 0.01449 -0.00137 87 2S 0.03893 -0.02964 0.00933 0.01021 -0.00094 88 3PX 0.00071 0.00015 0.00024 0.00031 0.00002 89 3PY -0.00066 0.00062 -0.00044 -0.00013 0.00005 90 3PZ -0.00022 0.00041 -0.00008 -0.00040 0.00004 91 13 S 1S -0.00772 0.00202 -0.00117 0.00085 0.00087 92 2S 0.03186 -0.00463 0.00267 -0.00276 -0.00384 93 2PX -0.05560 0.04669 -0.03028 -0.02424 -0.00259 94 2PY 0.03210 -0.03028 0.01173 0.01399 0.00514 95 2PZ 0.02983 -0.02778 0.01604 0.00836 0.00620 96 3S -0.06039 -0.00339 0.00195 0.00991 0.00557 97 3PX 0.11598 -0.12082 0.07611 0.06146 0.00364 98 3PY -0.06696 0.07611 -0.03294 -0.03548 -0.01040 99 3PZ -0.07018 0.07047 -0.04069 -0.02606 -0.01352 100 4S -0.08510 0.00264 -0.00153 -0.03119 0.00032 101 4PX -0.00682 -0.01610 0.01804 0.01724 0.00174 102 4PY 0.00394 0.01804 0.00473 -0.00995 -0.00194 103 4PZ -0.01064 0.02984 -0.01723 -0.00790 -0.00584 104 5XX 0.01715 0.00204 0.01363 0.01054 0.00129 105 5YY -0.00485 -0.00122 -0.01410 0.00052 -0.00087 106 5ZZ -0.00475 -0.00193 0.00111 -0.00855 -0.00010 107 5XY -0.02200 0.01384 0.00188 -0.01002 0.00015 108 5XZ -0.01908 0.01432 -0.01048 0.00246 0.00002 109 5YZ 0.01102 -0.01048 0.00222 -0.00142 0.00081 41 42 43 44 45 41 4YY 0.00096 42 4ZZ -0.00027 0.00117 43 4XY 0.00006 -0.00014 0.00079 44 4XZ -0.00010 0.00005 0.00051 0.00069 45 4YZ -0.00031 -0.00003 -0.00005 -0.00006 0.00063 46 6 C 1S -0.00016 0.00042 -0.00062 -0.00066 -0.00006 47 2S 0.00016 -0.00086 0.00122 0.00137 0.00001 48 2PX -0.00173 -0.00294 0.00431 0.00386 -0.00193 49 2PY -0.00070 -0.00125 -0.00008 0.00025 -0.00057 50 2PZ -0.00032 -0.00209 -0.00006 0.00025 -0.00059 51 3S 0.00043 -0.00269 0.00362 0.00283 0.00060 52 3PX -0.00074 -0.00171 0.00277 0.00227 -0.00101 53 3PY 0.00019 -0.00135 0.00077 0.00053 -0.00025 54 3PZ -0.00046 -0.00078 0.00057 0.00058 0.00025 55 4XX -0.00010 -0.00021 -0.00029 -0.00020 0.00000 56 4YY 0.00015 -0.00011 0.00001 0.00012 -0.00005 57 4ZZ -0.00011 0.00030 0.00018 0.00001 0.00002 58 4XY -0.00001 -0.00018 0.00020 0.00025 -0.00008 59 4XZ -0.00012 -0.00001 0.00025 0.00007 -0.00003 60 4YZ -0.00005 0.00002 0.00008 0.00003 -0.00002 61 7 H 1S 0.00681 -0.00695 0.00165 -0.00206 -0.00814 62 2S 0.00587 -0.00405 0.00137 -0.00071 -0.00573 63 3PX -0.00002 -0.00004 0.00027 0.00025 0.00007 64 3PY 0.00008 -0.00041 0.00006 -0.00009 -0.00018 65 3PZ 0.00010 -0.00015 -0.00002 -0.00009 0.00019 66 8 H 1S -0.00939 0.00909 -0.00163 0.00325 -0.00187 67 2S -0.00601 0.00849 -0.00028 0.00219 -0.00126 68 3PX -0.00001 -0.00006 0.00029 0.00019 0.00004 69 3PY -0.00017 0.00003 -0.00005 0.00004 0.00023 70 3PZ -0.00041 0.00011 -0.00007 0.00011 -0.00006 71 9 H 1S -0.00294 -0.00695 0.00815 0.00602 0.00586 72 2S -0.00125 -0.00405 0.00612 0.00461 0.00348 73 3PX 0.00021 0.00033 -0.00011 -0.00006 -0.00028 74 3PY -0.00008 0.00023 -0.00023 -0.00011 0.00014 75 3PZ 0.00026 -0.00015 -0.00012 -0.00021 -0.00002 76 10 H 1S -0.00010 0.00146 0.00112 0.00053 0.00034 77 2S -0.00079 0.00278 0.00117 0.00013 0.00051 78 3PX -0.00004 -0.00005 0.00004 0.00008 -0.00005 79 3PY -0.00002 -0.00003 -0.00002 0.00000 -0.00001 80 3PZ 0.00001 -0.00001 0.00004 0.00005 0.00001 81 11 H 1S 0.00078 -0.00026 0.00048 0.00065 0.00013 82 2S 0.00126 -0.00056 0.00021 0.00049 -0.00026 83 3PX -0.00003 -0.00005 0.00008 0.00004 -0.00005 84 3PY 0.00001 -0.00003 0.00004 0.00003 0.00000 85 3PZ -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 86 12 H 1S 0.00062 0.00029 -0.00238 -0.00179 0.00079 87 2S 0.00031 0.00039 -0.00272 -0.00220 0.00053 88 3PX 0.00001 -0.00003 0.00003 0.00004 -0.00001 89 3PY -0.00004 -0.00002 0.00005 0.00004 -0.00003 90 3PZ -0.00001 -0.00004 0.00004 0.00005 -0.00004 91 13 S 1S 0.00003 0.00064 -0.00084 -0.00132 0.00076 92 2S 0.00038 -0.00246 0.00422 0.00609 -0.00351 93 2PX -0.00023 0.00035 0.00657 0.00609 -0.00448 94 2PY -0.00352 -0.00020 -0.00136 -0.00448 0.00092 95 2PZ 0.00143 -0.00580 -0.00477 0.00084 -0.00049 96 3S -0.00256 0.00370 -0.00813 -0.01215 0.00702 97 3PX -0.00075 -0.00182 -0.01397 -0.01282 0.00881 98 3PY 0.00873 0.00105 0.00254 0.00881 -0.00264 99 3PZ -0.00354 0.01534 0.00997 -0.00231 0.00133 100 4S -0.00271 0.00684 -0.00303 -0.00417 0.00241 101 4PX 0.00058 -0.00058 -0.00224 -0.00224 0.00220 102 4PY 0.00060 0.00034 0.00067 0.00220 0.00030 103 4PZ -0.00158 0.00585 0.00426 -0.00108 0.00062 104 5XX -0.00078 -0.00088 0.00024 -0.00030 0.00113 105 5YY 0.00139 -0.00041 -0.00005 0.00005 -0.00098 106 5ZZ -0.00038 0.00063 -0.00028 0.00041 -0.00024 107 5XY -0.00014 0.00047 0.00125 0.00145 -0.00020 108 5XZ 0.00071 -0.00037 0.00163 0.00111 -0.00083 109 5YZ -0.00123 0.00022 -0.00039 -0.00083 0.00016 46 47 48 49 50 46 6 C 1S 2.05303 47 2S -0.05811 0.31052 48 2PX 0.01133 -0.02212 0.36170 49 2PY 0.00654 -0.01277 -0.04078 0.40879 50 2PZ 0.00568 -0.01243 -0.03948 -0.02279 0.41095 51 3S -0.19492 0.31287 -0.00031 -0.00018 0.00636 52 3PX -0.00837 0.00892 0.16782 -0.02754 -0.02127 53 3PY -0.00483 0.00515 -0.02754 0.19962 -0.01228 54 3PZ -0.00175 0.00033 -0.02479 -0.01431 0.19436 55 4XX -0.01518 -0.00686 0.00299 0.01233 0.00905 56 4YY -0.01476 -0.00681 -0.00053 -0.01091 0.01086 57 4ZZ -0.01472 -0.00688 0.00391 0.00226 -0.01672 58 4XY -0.00042 -0.00004 0.01576 0.00203 -0.00180 59 4XZ -0.00030 -0.00021 0.01212 -0.00221 0.00625 60 4YZ -0.00017 -0.00012 -0.00221 0.01467 0.00361 61 7 H 1S 0.00184 -0.00396 -0.00855 0.00270 -0.00341 62 2S -0.00143 0.00080 -0.00753 -0.00963 0.00316 63 3PX 0.00005 0.00007 0.00089 0.00058 -0.00012 64 3PY 0.00002 -0.00012 -0.00040 0.00024 0.00010 65 3PZ -0.00005 0.00016 0.00053 0.00007 -0.00001 66 8 H 1S 0.00440 -0.00721 -0.01590 -0.00655 -0.00102 67 2S 0.00231 -0.00545 -0.01925 -0.00488 -0.01941 68 3PX 0.00018 -0.00015 0.00054 -0.00004 0.00073 69 3PY -0.00003 0.00016 0.00041 0.00023 0.00021 70 3PZ 0.00008 -0.00020 -0.00068 0.00018 0.00037 71 9 H 1S -0.00726 0.01256 0.03821 0.00750 0.00759 72 2S -0.00528 0.01071 0.05123 0.00431 0.00611 73 3PX -0.00018 0.00014 0.00065 0.00012 0.00005 74 3PY 0.00011 -0.00014 -0.00094 -0.00025 -0.00026 75 3PZ 0.00005 -0.00012 -0.00077 -0.00029 -0.00043 76 10 H 1S -0.05860 0.11468 0.02864 0.01654 -0.26533 77 2S -0.01055 0.03019 0.00894 0.00516 -0.19265 78 3PX 0.00059 -0.00100 0.00646 -0.00031 -0.00065 79 3PY 0.00034 -0.00058 -0.00031 0.00682 -0.00038 80 3PZ -0.00573 0.01053 0.00065 0.00037 -0.00814 81 11 H 1S -0.05858 0.11373 0.00351 -0.25254 0.08862 82 2S -0.01234 0.03316 -0.00449 -0.17239 0.05712 83 3PX 0.00013 -0.00010 0.00672 -0.00195 0.00019 84 3PY -0.00554 0.01009 -0.00070 -0.00678 0.00439 85 3PZ 0.00194 -0.00355 -0.00005 0.00375 0.00563 86 12 H 1S -0.05858 0.11373 -0.21695 0.12931 0.08862 87 2S -0.01234 0.03316 -0.15154 0.08231 0.05712 88 3PX -0.00474 0.00869 -0.00455 0.00580 0.00390 89 3PY 0.00288 -0.00513 0.00456 0.00449 -0.00203 90 3PZ 0.00194 -0.00355 0.00323 -0.00192 0.00563 91 13 S 1S -0.00045 0.00044 0.01087 0.00628 0.00398 92 2S 0.00208 -0.00171 -0.04889 -0.02823 -0.01522 93 2PX -0.01838 0.03074 0.09390 0.05818 0.05306 94 2PY -0.01061 0.01775 0.05818 0.02672 0.03064 95 2PZ -0.01201 0.02426 0.05947 0.03434 0.03283 96 3S 0.00215 -0.01583 0.09368 0.05408 0.03742 97 3PX 0.04164 -0.07806 -0.24855 -0.14904 -0.13444 98 3PY 0.02404 -0.04507 -0.14904 -0.07645 -0.07762 99 3PZ 0.02890 -0.06174 -0.15498 -0.08948 -0.09412 100 4S 0.03715 -0.05110 0.04260 0.02459 -0.06013 101 4PX -0.00698 0.00952 -0.03748 -0.03841 -0.04166 102 4PY -0.00403 0.00549 -0.03841 0.00687 -0.02405 103 4PZ -0.00164 -0.00839 -0.06836 -0.03946 -0.03402 104 5XX -0.00643 0.01139 -0.00635 0.02554 0.01972 105 5YY 0.00153 -0.00374 0.00124 -0.02850 0.00326 106 5ZZ 0.00040 -0.00134 0.00615 0.00355 -0.01717 107 5XY -0.00796 0.01513 0.02614 -0.00438 0.01647 108 5XZ -0.00774 0.01454 0.02834 0.01887 -0.00435 109 5YZ -0.00447 0.00839 0.01887 0.00656 -0.00251 51 52 53 54 55 51 3S 0.34363 52 3PX 0.02521 0.08216 53 3PY 0.01456 -0.01515 0.09966 54 3PZ 0.01297 -0.01146 -0.00661 0.09423 55 4XX -0.00508 0.00063 0.00547 0.00376 0.00111 56 4YY -0.00592 -0.00055 -0.00542 0.00497 0.00012 57 4ZZ -0.00632 0.00155 0.00090 -0.00778 -0.00013 58 4XY 0.00085 0.00707 0.00068 -0.00121 0.00021 59 4XZ 0.00100 0.00553 -0.00140 0.00294 0.00019 60 4YZ 0.00058 -0.00140 0.00715 0.00170 0.00048 61 7 H 1S -0.00688 -0.00148 0.00721 -0.00898 -0.00036 62 2S -0.00056 -0.00177 -0.00041 -0.00290 -0.00098 63 3PX 0.00089 0.00056 0.00054 0.00024 -0.00010 64 3PY 0.00002 -0.00003 0.00040 -0.00012 0.00004 65 3PZ 0.00071 0.00028 0.00016 0.00007 0.00005 66 8 H 1S -0.02888 -0.01026 -0.01265 0.00092 -0.00070 67 2S -0.02293 -0.01166 -0.00888 -0.00713 -0.00192 68 3PX 0.00071 0.00044 0.00026 0.00063 -0.00010 69 3PY 0.00036 0.00013 0.00005 0.00027 0.00005 70 3PZ -0.00085 -0.00037 -0.00016 0.00019 0.00004 71 9 H 1S 0.04862 0.02475 0.01489 0.01449 -0.00137 72 2S 0.03893 0.02964 0.00933 0.01021 -0.00094 73 3PX -0.00071 0.00015 -0.00024 -0.00031 -0.00002 74 3PY -0.00066 -0.00062 -0.00044 -0.00013 0.00005 75 3PZ -0.00022 -0.00041 -0.00008 -0.00040 0.00004 76 10 H 1S 0.10748 0.02186 0.01262 -0.12275 -0.00776 77 2S 0.02107 0.00661 0.00382 -0.08822 -0.00573 78 3PX -0.00079 0.00291 -0.00034 -0.00048 0.00009 79 3PY -0.00046 -0.00034 0.00330 -0.00028 0.00023 80 3PZ 0.01059 0.00101 0.00058 -0.00365 -0.00034 81 11 H 1S 0.11241 0.01290 -0.11904 0.04595 -0.00784 82 2S 0.02849 0.00244 -0.08205 0.02806 -0.00499 83 3PX 0.00030 0.00317 -0.00108 -0.00001 0.00004 84 3PY 0.01042 0.00042 -0.00294 0.00234 -0.00028 85 3PZ -0.00326 -0.00035 0.00167 0.00254 0.00033 86 12 H 1S 0.11241 -0.09664 0.07069 0.04595 0.00191 87 2S 0.02849 -0.06984 0.04314 0.02806 0.00213 88 3PX 0.00918 -0.00170 0.00323 0.00202 0.00006 89 3PY -0.00495 0.00173 0.00193 -0.00118 0.00023 90 3PZ -0.00326 0.00127 -0.00113 0.00254 0.00016 91 13 S 1S -0.00772 -0.00202 -0.00117 0.00085 0.00087 92 2S 0.03186 0.00463 0.00267 -0.00276 -0.00384 93 2PX 0.05560 0.04669 0.03028 0.02424 0.00259 94 2PY 0.03210 0.03028 0.01173 0.01399 0.00514 95 2PZ 0.02983 0.02778 0.01604 0.00836 0.00620 96 3S -0.06039 0.00339 0.00195 0.00991 0.00557 97 3PX -0.11598 -0.12082 -0.07611 -0.06146 -0.00364 98 3PY -0.06696 -0.07611 -0.03294 -0.03548 -0.01040 99 3PZ -0.07018 -0.07047 -0.04069 -0.02606 -0.01352 100 4S -0.08510 -0.00264 -0.00153 -0.03119 0.00032 101 4PX 0.00682 -0.01610 -0.01804 -0.01724 -0.00174 102 4PY 0.00394 -0.01804 0.00473 -0.00995 -0.00194 103 4PZ -0.01064 -0.02984 -0.01723 -0.00790 -0.00584 104 5XX 0.01715 -0.00204 0.01363 0.01054 0.00129 105 5YY -0.00485 0.00122 -0.01410 0.00052 -0.00087 106 5ZZ -0.00475 0.00193 0.00111 -0.00855 -0.00010 107 5XY 0.02200 0.01384 -0.00188 0.01002 -0.00015 108 5XZ 0.01908 0.01432 0.01048 -0.00246 -0.00002 109 5YZ 0.01102 0.01048 0.00222 -0.00142 0.00081 56 57 58 59 60 56 4YY 0.00096 57 4ZZ -0.00027 0.00117 58 4XY -0.00006 0.00014 0.00079 59 4XZ 0.00010 -0.00005 0.00051 0.00069 60 4YZ -0.00031 -0.00003 0.00005 0.00006 0.00063 61 7 H 1S 0.00078 -0.00026 -0.00048 -0.00065 0.00013 62 2S 0.00126 -0.00056 -0.00021 -0.00049 -0.00026 63 3PX 0.00003 0.00005 0.00008 0.00004 0.00005 64 3PY 0.00001 -0.00003 -0.00004 -0.00003 0.00000 65 3PZ -0.00003 -0.00003 0.00002 0.00002 -0.00002 66 8 H 1S -0.00010 0.00146 -0.00112 -0.00053 0.00034 67 2S -0.00079 0.00278 -0.00117 -0.00013 0.00051 68 3PX 0.00004 0.00005 0.00004 0.00008 0.00005 69 3PY -0.00002 -0.00003 0.00002 0.00000 -0.00001 70 3PZ 0.00001 -0.00001 -0.00004 -0.00005 0.00001 71 9 H 1S 0.00062 0.00029 0.00238 0.00179 0.00079 72 2S 0.00031 0.00039 0.00272 0.00220 0.00053 73 3PX -0.00001 0.00003 0.00003 0.00004 0.00001 74 3PY -0.00004 -0.00002 -0.00005 -0.00004 -0.00003 75 3PZ -0.00001 -0.00004 -0.00004 -0.00005 -0.00004 76 10 H 1S -0.00939 0.00909 0.00163 -0.00325 -0.00187 77 2S -0.00601 0.00849 0.00028 -0.00219 -0.00126 78 3PX 0.00001 0.00006 0.00029 0.00019 -0.00004 79 3PY -0.00017 0.00003 0.00005 -0.00004 0.00023 80 3PZ -0.00041 0.00011 0.00007 -0.00011 -0.00006 81 11 H 1S 0.00681 -0.00695 -0.00165 0.00206 -0.00814 82 2S 0.00587 -0.00405 -0.00137 0.00071 -0.00573 83 3PX 0.00002 0.00004 0.00027 0.00025 -0.00007 84 3PY 0.00008 -0.00041 -0.00006 0.00009 -0.00018 85 3PZ 0.00010 -0.00015 0.00002 0.00009 0.00019 86 12 H 1S -0.00294 -0.00695 -0.00815 -0.00602 0.00586 87 2S -0.00125 -0.00405 -0.00612 -0.00461 0.00348 88 3PX -0.00021 -0.00033 -0.00011 -0.00006 0.00028 89 3PY -0.00008 0.00023 0.00023 0.00011 0.00014 90 3PZ 0.00026 -0.00015 0.00012 0.00021 -0.00002 91 13 S 1S 0.00003 0.00064 0.00084 0.00132 0.00076 92 2S 0.00038 -0.00246 -0.00422 -0.00609 -0.00351 93 2PX 0.00023 -0.00035 0.00657 0.00609 0.00448 94 2PY -0.00352 -0.00020 0.00136 0.00448 0.00092 95 2PZ 0.00143 -0.00580 0.00477 -0.00084 -0.00049 96 3S -0.00256 0.00370 0.00813 0.01215 0.00702 97 3PX 0.00075 0.00182 -0.01397 -0.01282 -0.00881 98 3PY 0.00873 0.00105 -0.00254 -0.00881 -0.00264 99 3PZ -0.00354 0.01534 -0.00997 0.00231 0.00133 100 4S -0.00271 0.00684 0.00303 0.00417 0.00241 101 4PX -0.00058 0.00058 -0.00224 -0.00224 -0.00220 102 4PY 0.00060 0.00034 -0.00067 -0.00220 0.00030 103 4PZ -0.00158 0.00585 -0.00426 0.00108 0.00062 104 5XX -0.00078 -0.00088 -0.00024 0.00030 0.00113 105 5YY 0.00139 -0.00041 0.00005 -0.00005 -0.00098 106 5ZZ -0.00038 0.00063 0.00028 -0.00041 -0.00024 107 5XY 0.00014 -0.00047 0.00125 0.00145 0.00020 108 5XZ -0.00071 0.00037 0.00163 0.00111 0.00083 109 5YZ -0.00123 0.00022 0.00039 0.00083 0.00016 61 62 63 64 65 61 7 H 1S 0.20877 62 2S 0.12716 0.08513 63 3PX -0.00103 -0.00049 0.00013 64 3PY 0.00846 0.00425 -0.00003 0.00048 65 3PZ -0.00244 -0.00128 0.00000 -0.00011 0.00016 66 8 H 1S -0.02120 -0.02915 -0.00007 0.00065 -0.00474 67 2S -0.03115 -0.02513 0.00015 -0.00115 -0.00297 68 3PX 0.00036 0.00023 0.00012 0.00004 -0.00001 69 3PY -0.00433 -0.00290 0.00003 -0.00013 0.00007 70 3PZ 0.00195 -0.00013 0.00000 0.00025 -0.00022 71 9 H 1S -0.01687 -0.02464 0.00407 0.00286 0.00095 72 2S -0.02464 -0.01930 0.00285 0.00055 0.00105 73 3PX -0.00044 0.00095 -0.00008 -0.00024 -0.00001 74 3PY -0.00496 -0.00275 -0.00006 -0.00026 0.00008 75 3PZ 0.00095 0.00105 -0.00007 -0.00003 0.00010 76 10 H 1S -0.00061 -0.00309 0.00027 -0.00018 -0.00001 77 2S -0.00480 -0.00581 0.00036 -0.00032 -0.00029 78 3PX -0.00013 -0.00015 0.00001 0.00000 0.00000 79 3PY -0.00007 -0.00026 0.00000 0.00000 0.00001 80 3PZ -0.00012 -0.00008 0.00001 0.00000 0.00001 81 11 H 1S -0.00124 0.00909 -0.00026 -0.00012 -0.00001 82 2S 0.00909 0.01316 -0.00009 0.00022 -0.00013 83 3PX 0.00026 0.00009 0.00000 0.00001 0.00001 84 3PY -0.00012 0.00022 -0.00001 0.00000 0.00001 85 3PZ -0.00001 -0.00013 -0.00001 0.00001 0.00000 86 12 H 1S 0.00298 0.00114 -0.00052 0.00033 -0.00014 87 2S 0.00298 -0.00011 -0.00080 0.00029 -0.00006 88 3PX 0.00005 0.00009 0.00001 0.00000 -0.00001 89 3PY -0.00003 -0.00025 0.00002 0.00000 0.00000 90 3PZ 0.00007 0.00015 0.00001 0.00000 0.00000 91 13 S 1S -0.00367 -0.00511 -0.00014 -0.00025 0.00006 92 2S 0.01666 0.02055 0.00076 0.00070 -0.00029 93 2PX 0.01275 0.01698 0.00136 -0.00049 -0.00078 94 2PY -0.00999 -0.02406 -0.00084 0.00038 0.00062 95 2PZ -0.00073 -0.00015 -0.00067 0.00053 0.00076 96 3S -0.03860 -0.03607 -0.00171 -0.00095 0.00105 97 3PX -0.03596 -0.03948 -0.00443 0.00153 0.00269 98 3PY 0.03216 0.05604 0.00391 -0.00178 -0.00252 99 3PZ 0.00164 0.00030 0.00205 -0.00123 -0.00189 100 4S -0.04950 -0.03249 -0.00062 -0.00273 -0.00007 101 4PX -0.01811 -0.01086 -0.00067 -0.00048 0.00109 102 4PY -0.00342 0.00200 0.00101 -0.00028 -0.00058 103 4PZ 0.00926 0.00345 0.00087 0.00016 -0.00094 104 5XX -0.00813 -0.00893 0.00010 0.00024 0.00043 105 5YY 0.01736 0.01420 -0.00006 0.00029 -0.00024 106 5ZZ -0.00574 -0.00355 -0.00005 -0.00031 -0.00017 107 5XY -0.01064 -0.00324 0.00051 -0.00070 -0.00004 108 5XZ 0.00689 0.00664 0.00047 -0.00013 0.00001 109 5YZ -0.00334 -0.00649 -0.00044 0.00021 0.00006 66 67 68 69 70 66 8 H 1S 0.21043 67 2S 0.13596 0.10205 68 3PX -0.00020 0.00007 0.00013 69 3PY 0.00011 -0.00004 -0.00001 0.00012 70 3PZ 0.00886 0.00456 0.00001 0.00000 0.00051 71 9 H 1S -0.02120 -0.03115 0.00393 0.00186 0.00195 72 2S -0.02915 -0.02513 0.00263 0.00125 -0.00013 73 3PX -0.00060 0.00107 -0.00009 -0.00008 -0.00022 74 3PY -0.00027 0.00045 -0.00009 0.00008 -0.00012 75 3PZ -0.00474 -0.00297 -0.00006 -0.00002 -0.00022 76 10 H 1S 0.00119 0.01499 -0.00028 -0.00012 -0.00031 77 2S 0.01499 0.02659 0.00015 -0.00018 0.00004 78 3PX 0.00028 -0.00015 -0.00001 0.00001 0.00002 79 3PY -0.00012 -0.00018 -0.00001 0.00001 0.00001 80 3PZ -0.00031 0.00004 -0.00002 0.00001 -0.00001 81 11 H 1S -0.00061 -0.00480 0.00013 -0.00007 -0.00012 82 2S -0.00309 -0.00581 0.00015 -0.00026 -0.00008 83 3PX -0.00027 -0.00036 0.00001 0.00000 -0.00001 84 3PY -0.00018 -0.00032 0.00000 0.00000 0.00000 85 3PZ -0.00001 -0.00029 0.00000 0.00001 0.00001 86 12 H 1S 0.00305 0.00087 -0.00043 0.00001 0.00047 87 2S 0.00342 0.00026 -0.00067 -0.00001 0.00041 88 3PX -0.00010 -0.00011 0.00001 0.00000 0.00000 89 3PY 0.00001 0.00003 0.00001 0.00000 0.00000 90 3PZ 0.00005 -0.00029 0.00002 0.00000 0.00000 91 13 S 1S -0.00065 0.00036 0.00005 -0.00003 -0.00024 92 2S 0.00108 -0.00491 0.00011 -0.00006 0.00057 93 2PX 0.01361 0.01835 0.00131 -0.00063 -0.00011 94 2PY -0.00786 -0.01059 -0.00063 0.00059 0.00006 95 2PZ -0.02104 -0.04805 -0.00119 0.00069 0.00029 96 3S -0.01237 0.01559 -0.00070 0.00041 -0.00106 97 3PX -0.03656 -0.04198 -0.00420 0.00219 0.00060 98 3PY 0.02111 0.02424 0.00219 -0.00167 -0.00035 99 3PZ 0.06193 0.12437 0.00474 -0.00273 -0.00129 100 4S 0.03025 0.04897 -0.00044 0.00025 -0.00069 101 4PX -0.02600 -0.01764 -0.00075 0.00062 -0.00103 102 4PY 0.01501 0.01018 0.00062 -0.00004 0.00060 103 4PZ 0.02867 0.05125 0.00206 -0.00119 -0.00002 104 5XX -0.00785 -0.00815 0.00018 0.00041 0.00004 105 5YY -0.00467 -0.00412 -0.00001 -0.00051 -0.00022 106 5ZZ 0.01018 0.00714 -0.00022 0.00013 0.00028 107 5XY 0.00318 0.00403 0.00040 0.00011 -0.00025 108 5XZ -0.00998 -0.00375 0.00043 -0.00028 -0.00063 109 5YZ 0.00576 0.00216 -0.00028 0.00011 0.00036 71 72 73 74 75 71 9 H 1S 0.20877 72 2S 0.12716 0.08513 73 3PX -0.00784 -0.00392 0.00042 74 3PY -0.00334 -0.00170 0.00014 0.00020 75 3PZ -0.00244 -0.00128 0.00010 0.00005 0.00016 76 10 H 1S 0.00305 0.00342 0.00010 0.00001 0.00005 77 2S 0.00087 0.00026 0.00011 0.00003 -0.00029 78 3PX 0.00043 0.00067 0.00001 -0.00001 -0.00002 79 3PY 0.00001 -0.00001 0.00000 0.00000 0.00000 80 3PZ 0.00047 0.00041 0.00000 0.00000 0.00000 81 11 H 1S 0.00298 0.00298 -0.00005 -0.00003 0.00007 82 2S 0.00114 -0.00011 -0.00009 -0.00025 0.00015 83 3PX 0.00052 0.00080 0.00001 -0.00002 -0.00001 84 3PY 0.00033 0.00029 0.00000 0.00000 0.00000 85 3PZ -0.00014 -0.00006 0.00001 0.00000 0.00000 86 12 H 1S -0.01574 -0.02362 -0.00029 0.00044 0.00031 87 2S -0.02362 -0.02582 -0.00011 0.00059 0.00046 88 3PX 0.00029 0.00011 0.00001 -0.00001 -0.00001 89 3PY 0.00044 0.00059 0.00001 -0.00002 -0.00002 90 3PZ 0.00031 0.00046 0.00001 -0.00002 -0.00002 91 13 S 1S -0.00367 -0.00511 0.00015 0.00025 0.00006 92 2S 0.01666 0.02055 -0.00023 -0.00101 -0.00029 93 2PX 0.01502 0.02933 0.00120 -0.00094 -0.00093 94 2PY -0.00605 -0.00267 -0.00058 0.00054 0.00037 95 2PZ -0.00073 -0.00015 -0.00079 0.00032 0.00076 96 3S -0.03860 -0.03607 -0.00004 0.00195 0.00105 97 3PX -0.04583 -0.06827 -0.00480 0.00370 0.00353 98 3PY 0.01507 0.00617 0.00132 -0.00142 -0.00107 99 3PZ 0.00164 0.00030 0.00209 -0.00116 -0.00189 100 4S -0.04950 -0.03249 0.00206 0.00190 -0.00007 101 4PX -0.00609 -0.00716 -0.00061 0.00105 0.00105 102 4PY 0.01740 0.00841 -0.00044 -0.00034 -0.00065 103 4PZ 0.00926 0.00345 0.00030 -0.00083 -0.00094 104 5XX 0.01897 0.01084 -0.00090 -0.00006 -0.00005 105 5YY -0.00974 -0.00558 0.00046 -0.00024 0.00023 106 5ZZ -0.00574 -0.00355 0.00024 0.00019 -0.00017 107 5XY 0.00742 0.00995 0.00037 0.00001 -0.00035 108 5XZ 0.00634 0.00895 0.00052 -0.00041 -0.00005 109 5YZ -0.00430 -0.00251 -0.00009 0.00016 -0.00004 76 77 78 79 80 76 10 H 1S 0.21043 77 2S 0.13596 0.10205 78 3PX 0.00020 -0.00007 0.00013 79 3PY 0.00011 -0.00004 0.00001 0.00012 80 3PZ 0.00886 0.00456 -0.00001 0.00000 0.00051 81 11 H 1S -0.02120 -0.03115 -0.00036 -0.00433 0.00195 82 2S -0.02915 -0.02513 -0.00023 -0.00290 -0.00013 83 3PX 0.00007 -0.00015 0.00012 -0.00003 0.00000 84 3PY 0.00065 -0.00115 -0.00004 -0.00013 0.00025 85 3PZ -0.00474 -0.00297 0.00001 0.00007 -0.00022 86 12 H 1S -0.02120 -0.03115 -0.00393 0.00186 0.00195 87 2S -0.02915 -0.02513 -0.00263 0.00125 -0.00013 88 3PX 0.00060 -0.00107 -0.00009 0.00008 0.00022 89 3PY -0.00027 0.00045 0.00009 0.00008 -0.00012 90 3PZ -0.00474 -0.00297 0.00006 -0.00002 -0.00022 91 13 S 1S -0.00065 0.00036 -0.00005 -0.00003 -0.00024 92 2S 0.00108 -0.00491 -0.00011 -0.00006 0.00057 93 2PX -0.01361 -0.01835 0.00131 0.00063 0.00011 94 2PY -0.00786 -0.01059 0.00063 0.00059 0.00006 95 2PZ -0.02104 -0.04805 0.00119 0.00069 0.00029 96 3S -0.01237 0.01559 0.00070 0.00041 -0.00106 97 3PX 0.03656 0.04198 -0.00420 -0.00219 -0.00060 98 3PY 0.02111 0.02424 -0.00219 -0.00167 -0.00035 99 3PZ 0.06193 0.12437 -0.00474 -0.00273 -0.00129 100 4S 0.03025 0.04897 0.00044 0.00025 -0.00069 101 4PX 0.02600 0.01764 -0.00075 -0.00062 0.00103 102 4PY 0.01501 0.01018 -0.00062 -0.00004 0.00060 103 4PZ 0.02867 0.05125 -0.00206 -0.00119 -0.00002 104 5XX -0.00785 -0.00815 -0.00018 0.00041 0.00004 105 5YY -0.00467 -0.00412 0.00001 -0.00051 -0.00022 106 5ZZ 0.01018 0.00714 0.00022 0.00013 0.00028 107 5XY -0.00318 -0.00403 0.00040 -0.00011 0.00025 108 5XZ 0.00998 0.00375 0.00043 0.00028 0.00063 109 5YZ 0.00576 0.00216 0.00028 0.00011 0.00036 81 82 83 84 85 81 11 H 1S 0.20877 82 2S 0.12716 0.08513 83 3PX 0.00103 0.00049 0.00013 84 3PY 0.00846 0.00425 0.00003 0.00048 85 3PZ -0.00244 -0.00128 0.00000 -0.00011 0.00016 86 12 H 1S -0.01687 -0.02464 -0.00407 0.00286 0.00095 87 2S -0.02464 -0.01930 -0.00285 0.00055 0.00105 88 3PX 0.00044 -0.00095 -0.00008 0.00024 0.00001 89 3PY -0.00496 -0.00275 0.00006 -0.00026 0.00008 90 3PZ 0.00095 0.00105 0.00007 -0.00003 0.00010 91 13 S 1S -0.00367 -0.00511 0.00014 -0.00025 0.00006 92 2S 0.01666 0.02055 -0.00076 0.00070 -0.00029 93 2PX -0.01275 -0.01698 0.00136 0.00049 0.00078 94 2PY -0.00999 -0.02406 0.00084 0.00038 0.00062 95 2PZ -0.00073 -0.00015 0.00067 0.00053 0.00076 96 3S -0.03860 -0.03607 0.00171 -0.00095 0.00105 97 3PX 0.03596 0.03948 -0.00443 -0.00153 -0.00269 98 3PY 0.03216 0.05604 -0.00391 -0.00178 -0.00252 99 3PZ 0.00164 0.00030 -0.00205 -0.00123 -0.00189 100 4S -0.04950 -0.03249 0.00062 -0.00273 -0.00007 101 4PX 0.01811 0.01086 -0.00067 0.00048 -0.00109 102 4PY -0.00342 0.00200 -0.00101 -0.00028 -0.00058 103 4PZ 0.00926 0.00345 -0.00087 0.00016 -0.00094 104 5XX -0.00813 -0.00893 -0.00010 0.00024 0.00043 105 5YY 0.01736 0.01420 0.00006 0.00029 -0.00024 106 5ZZ -0.00574 -0.00355 0.00005 -0.00031 -0.00017 107 5XY 0.01064 0.00324 0.00051 0.00070 0.00004 108 5XZ -0.00689 -0.00664 0.00047 0.00013 -0.00001 109 5YZ -0.00334 -0.00649 0.00044 0.00021 0.00006 86 87 88 89 90 86 12 H 1S 0.20877 87 2S 0.12716 0.08513 88 3PX 0.00784 0.00392 0.00042 89 3PY -0.00334 -0.00170 -0.00014 0.00020 90 3PZ -0.00244 -0.00128 -0.00010 0.00005 0.00016 91 13 S 1S -0.00367 -0.00511 -0.00015 0.00025 0.00006 92 2S 0.01666 0.02055 0.00023 -0.00101 -0.00029 93 2PX -0.01502 -0.02933 0.00120 0.00094 0.00093 94 2PY -0.00605 -0.00267 0.00058 0.00054 0.00037 95 2PZ -0.00073 -0.00015 0.00079 0.00032 0.00076 96 3S -0.03860 -0.03607 0.00004 0.00195 0.00105 97 3PX 0.04583 0.06827 -0.00480 -0.00370 -0.00353 98 3PY 0.01507 0.00617 -0.00132 -0.00142 -0.00107 99 3PZ 0.00164 0.00030 -0.00209 -0.00116 -0.00189 100 4S -0.04950 -0.03249 -0.00206 0.00190 -0.00007 101 4PX 0.00609 0.00716 -0.00061 -0.00105 -0.00105 102 4PY 0.01740 0.00841 0.00044 -0.00034 -0.00065 103 4PZ 0.00926 0.00345 -0.00030 -0.00083 -0.00094 104 5XX 0.01897 0.01084 0.00090 -0.00006 -0.00005 105 5YY -0.00974 -0.00558 -0.00046 -0.00024 0.00023 106 5ZZ -0.00574 -0.00355 -0.00024 0.00019 -0.00017 107 5XY -0.00742 -0.00995 0.00037 -0.00001 0.00035 108 5XZ -0.00634 -0.00895 0.00052 0.00041 0.00005 109 5YZ -0.00430 -0.00251 0.00009 0.00016 -0.00004 91 92 93 94 95 91 13 S 1S 2.15359 92 2S -0.59981 2.35106 93 2PX 0.00000 0.00000 2.05839 94 2PY 0.00000 0.00000 0.00000 2.05839 95 2PZ -0.00738 0.03195 0.00000 0.00000 2.09494 96 3S 0.02888 -0.38953 0.00000 0.00000 -0.08886 97 3PX 0.00000 0.00000 -0.18608 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 -0.18608 0.00000 99 3PZ 0.02034 -0.08807 0.00000 0.00000 -0.28728 100 4S 0.07329 -0.27895 0.00000 0.00000 -0.07596 101 4PX 0.00000 0.00000 -0.06610 0.00000 0.00000 102 4PY 0.00000 0.00000 0.00000 -0.06610 0.00000 103 4PZ 0.00344 -0.02484 0.00000 0.00000 -0.15997 104 5XX 0.02636 -0.03456 0.00000 0.01493 0.00319 105 5YY 0.02636 -0.03456 0.00000 -0.01493 0.00319 106 5ZZ 0.02403 -0.02443 0.00000 0.00000 0.00455 107 5XY 0.00000 0.00000 0.01724 0.00000 0.00000 108 5XZ 0.00000 0.00000 0.02121 0.00000 0.00000 109 5YZ 0.00000 0.00000 0.00000 0.02121 0.00000 96 97 98 99 100 96 3S 1.21260 97 3PX 0.00000 0.65308 98 3PY 0.00000 0.00000 0.65308 99 3PZ 0.23263 0.00000 0.00000 0.92393 100 4S 0.45097 0.00000 0.00000 0.20338 0.24137 101 4PX 0.00000 0.12292 0.00000 0.00000 0.00000 102 4PY 0.00000 0.00000 0.12292 0.00000 0.00000 103 4PZ 0.11563 0.00000 0.00000 0.38100 0.07975 104 5XX -0.00136 0.00000 -0.04289 -0.00683 -0.00622 105 5YY -0.00136 0.00000 0.04289 -0.00683 -0.00622 106 5ZZ -0.02635 0.00000 0.00000 -0.01458 0.00149 107 5XY 0.00000 -0.04953 0.00000 0.00000 0.00000 108 5XZ 0.00000 -0.06297 0.00000 0.00000 0.00000 109 5YZ 0.00000 0.00000 -0.06297 0.00000 0.00000 101 102 103 104 105 101 4PX 0.03092 102 4PY 0.00000 0.03092 103 4PZ 0.00000 0.00000 0.16195 104 5XX 0.00000 -0.00459 -0.00203 0.00831 105 5YY 0.00000 0.00459 -0.00203 -0.00460 0.00831 106 5ZZ 0.00000 0.00000 -0.00788 -0.00093 -0.00093 107 5XY -0.00530 0.00000 0.00000 0.00000 0.00000 108 5XZ -0.00989 0.00000 0.00000 0.00000 0.00000 109 5YZ 0.00000 -0.00989 0.00000 0.00361 -0.00361 106 107 108 109 106 5ZZ 0.00397 107 5XY 0.00000 0.00861 108 5XZ 0.00000 0.00417 0.00792 109 5YZ 0.00000 0.00000 0.00000 0.00792 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05303 2 2S -0.01273 0.31052 3 2PX 0.00000 0.00000 0.43234 4 2PY 0.00000 0.00000 0.00000 0.33815 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.41095 6 3S -0.03592 0.25413 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12279 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08656 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11074 10 4XX -0.00115 -0.00482 0.00000 0.00000 0.00000 11 4YY -0.00122 -0.00489 0.00000 0.00000 0.00000 12 4ZZ -0.00116 -0.00489 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 H 1S -0.00190 0.03101 0.06629 0.02185 0.01042 17 2S -0.00114 0.01576 0.03190 0.01152 0.00484 18 3PX -0.00018 0.00209 0.00043 0.00119 0.00050 19 3PY -0.00006 0.00070 0.00144 0.00007 0.00019 20 3PZ -0.00003 0.00033 0.00044 0.00014 0.00056 21 3 H 1S -0.00190 0.03101 0.06629 0.02185 0.01042 22 2S -0.00114 0.01576 0.03190 0.01152 0.00484 23 3PX -0.00018 0.00209 0.00043 0.00119 0.00050 24 3PY -0.00006 0.00070 0.00144 0.00007 0.00019 25 3PZ -0.00003 0.00033 0.00044 0.00014 0.00056 26 4 H 1S -0.00191 0.03129 0.00000 0.00106 0.09739 27 2S -0.00097 0.01435 0.00000 0.00024 0.05100 28 3PX 0.00000 0.00000 0.00106 0.00000 0.00000 29 3PY 0.00000 0.00003 0.00000 0.00093 -0.00003 30 3PZ -0.00026 0.00306 0.00000 0.00003 0.00291 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 33 2PX 0.00000 0.00000 -0.00001 -0.00004 0.00000 34 2PY 0.00000 -0.00002 -0.00004 -0.00011 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 -0.00014 -0.00071 -0.00114 0.00000 37 3PX 0.00000 0.00002 -0.00016 -0.00139 0.00000 38 3PY 0.00003 -0.00050 -0.00053 -0.00139 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00001 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 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 48 2PX 0.00000 0.00000 -0.00001 -0.00004 0.00000 49 2PY 0.00000 -0.00002 -0.00004 -0.00011 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 -0.00014 -0.00071 -0.00114 0.00000 52 3PX 0.00000 0.00002 -0.00016 -0.00139 0.00000 53 3PY 0.00003 -0.00050 -0.00053 -0.00139 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00001 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 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00002 0.00002 0.00010 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 -0.00009 -0.00006 -0.00036 0.00016 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00001 0.00006 -0.00014 0.00001 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00009 -0.00006 -0.00036 0.00016 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 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00002 0.00002 0.00010 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 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00001 0.00006 -0.00014 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 13 S 1S 0.00000 0.00000 0.00000 0.00001 0.00000 92 2S 0.00000 -0.00001 0.00000 -0.00050 -0.00006 93 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 94 2PY 0.00000 -0.00015 0.00000 -0.00115 -0.00030 95 2PZ 0.00000 -0.00005 0.00000 -0.00033 -0.00004 96 3S 0.00002 -0.00146 0.00000 0.01295 0.00214 97 3PX 0.00000 0.00000 0.00049 0.00000 0.00000 98 3PY -0.00084 0.01416 0.00000 0.05691 0.01641 99 3PZ -0.00024 0.00464 0.00000 0.01891 -0.00002 100 4S 0.00137 -0.01152 0.00000 0.00702 -0.00411 101 4PX 0.00000 0.00000 0.00390 0.00000 0.00000 102 4PY 0.00061 -0.00429 0.00000 0.00712 0.00584 103 4PZ 0.00006 0.00157 0.00000 0.00958 -0.00259 104 5XX 0.00000 -0.00024 0.00000 -0.00082 -0.00008 105 5YY -0.00006 0.00226 0.00000 0.00270 0.00288 106 5ZZ 0.00000 -0.00006 0.00000 0.00054 -0.00013 107 5XY 0.00000 0.00000 0.00178 0.00000 0.00000 108 5XZ 0.00000 0.00000 0.00011 0.00000 0.00000 109 5YZ -0.00004 0.00136 0.00000 0.00488 -0.00009 6 7 8 9 10 6 3S 0.34363 7 3PX 0.00000 0.10841 8 3PY 0.00000 0.00000 0.07341 9 3PZ 0.00000 0.00000 0.00000 0.09423 10 4XX -0.00400 0.00000 0.00000 0.00000 0.00109 11 4YY -0.00293 0.00000 0.00000 0.00000 -0.00003 12 4ZZ -0.00398 0.00000 0.00000 0.00000 -0.00012 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 H 1S 0.04231 0.04604 0.01199 0.00755 0.00150 17 2S 0.02006 0.03439 0.01092 0.00522 0.00169 18 3PX 0.00125 -0.00004 0.00021 0.00013 0.00002 19 3PY 0.00046 0.00036 0.00020 0.00005 -0.00004 20 3PZ 0.00018 0.00011 0.00002 0.00045 -0.00003 21 3 H 1S 0.04231 0.04604 0.01199 0.00755 0.00150 22 2S 0.02006 0.03439 0.01092 0.00522 0.00169 23 3PX 0.00125 -0.00004 0.00021 0.00013 0.00002 24 3PY 0.00046 0.00036 0.00020 0.00005 -0.00004 25 3PZ 0.00018 0.00011 0.00002 0.00045 -0.00003 26 4 H 1S 0.04046 0.00000 0.00113 0.06297 -0.00120 27 2S 0.01483 0.00000 0.00039 0.05123 -0.00216 28 3PX 0.00000 0.00071 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00000 0.00055 -0.00001 0.00000 30 3PZ 0.00182 0.00000 0.00003 0.00017 -0.00005 31 5 C 1S 0.00000 0.00002 0.00001 0.00000 0.00000 32 2S -0.00014 -0.00026 -0.00023 0.00000 0.00000 33 2PX -0.00022 -0.00001 -0.00108 0.00000 0.00000 34 2PY -0.00163 -0.00022 -0.00214 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 36 3S -0.00046 -0.00236 -0.00274 0.00000 0.00006 37 3PX -0.00019 -0.00007 -0.00339 0.00000 0.00004 38 3PY -0.00491 -0.00038 -0.00359 0.00000 0.00007 39 3PZ 0.00000 0.00000 0.00000 -0.00024 0.00000 40 4XX -0.00003 -0.00002 -0.00009 0.00000 0.00000 41 4YY 0.00012 0.00004 0.00026 0.00000 0.00000 42 4ZZ -0.00003 0.00001 -0.00008 0.00000 0.00000 43 4XY -0.00001 0.00000 0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 46 6 C 1S 0.00000 0.00002 0.00001 0.00000 0.00000 47 2S -0.00014 -0.00026 -0.00023 0.00000 0.00000 48 2PX -0.00022 -0.00001 -0.00108 0.00000 0.00000 49 2PY -0.00163 -0.00022 -0.00214 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 51 3S -0.00046 -0.00236 -0.00274 0.00000 0.00006 52 3PX -0.00019 -0.00007 -0.00339 0.00000 0.00004 53 3PY -0.00491 -0.00038 -0.00359 0.00000 0.00007 54 3PZ 0.00000 0.00000 0.00000 -0.00024 0.00000 55 4XX -0.00003 -0.00002 -0.00009 0.00000 0.00000 56 4YY 0.00012 0.00004 0.00026 0.00000 0.00000 57 4ZZ -0.00003 0.00001 -0.00008 0.00000 0.00000 58 4XY -0.00001 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 61 7 H 1S 0.00003 0.00000 0.00008 0.00000 0.00000 62 2S 0.00056 0.00010 0.00115 0.00004 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 H 1S -0.00027 0.00009 -0.00043 -0.00001 0.00000 67 2S -0.00170 0.00014 -0.00198 0.00044 0.00000 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY -0.00001 0.00000 -0.00001 0.00001 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S -0.00005 -0.00015 0.00004 -0.00003 0.00000 72 2S -0.00004 -0.00006 -0.00016 -0.00005 0.00001 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S -0.00027 0.00009 -0.00043 -0.00001 0.00000 77 2S -0.00170 0.00014 -0.00198 0.00044 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY -0.00001 0.00000 -0.00001 0.00001 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00003 0.00000 0.00008 0.00000 0.00000 82 2S 0.00056 0.00010 0.00115 0.00004 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 12 H 1S -0.00005 -0.00015 0.00004 -0.00003 0.00000 87 2S -0.00004 -0.00006 -0.00016 -0.00005 0.00001 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 S 1S -0.00004 0.00000 -0.00003 0.00001 0.00000 92 2S 0.00156 0.00000 0.00062 -0.00015 0.00000 93 2PX 0.00000 -0.00009 0.00000 0.00000 0.00000 94 2PY -0.00131 0.00000 -0.00211 -0.00065 0.00000 95 2PZ -0.00029 0.00000 -0.00075 0.00004 0.00000 96 3S -0.01493 0.00000 0.00163 0.00198 -0.00029 97 3PX 0.00000 0.00214 0.00000 0.00000 0.00000 98 3PY 0.03330 0.00000 0.04023 0.01491 -0.00097 99 3PZ 0.00835 0.00000 0.01709 -0.00246 -0.00006 100 4S -0.03655 0.00000 -0.00137 -0.00671 -0.00069 101 4PX 0.00000 0.00640 0.00000 0.00000 0.00000 102 4PY -0.00425 0.00000 0.00375 0.00537 -0.00028 103 4PZ 0.00275 0.00000 0.00930 -0.00232 -0.00008 104 5XX -0.00216 0.00000 -0.00318 -0.00059 0.00002 105 5YY 0.00641 0.00000 0.00336 0.00343 -0.00002 106 5ZZ -0.00075 0.00000 0.00071 -0.00072 -0.00001 107 5XY 0.00000 0.00212 0.00000 0.00000 0.00000 108 5XZ 0.00000 0.00023 0.00000 0.00000 0.00000 109 5YZ 0.00167 0.00000 0.00192 0.00014 -0.00007 11 12 13 14 15 11 4YY 0.00139 12 4ZZ -0.00002 0.00117 13 4XY 0.00000 0.00000 0.00052 14 4XZ 0.00000 0.00000 0.00000 0.00060 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00073 16 2 H 1S -0.00106 -0.00105 0.00149 0.00123 0.00021 17 2S -0.00122 -0.00145 0.00026 0.00019 0.00005 18 3PX -0.00007 -0.00006 0.00001 0.00001 0.00001 19 3PY 0.00000 -0.00002 0.00000 0.00004 0.00000 20 3PZ -0.00002 -0.00001 0.00002 -0.00002 -0.00001 21 3 H 1S -0.00106 -0.00105 0.00149 0.00123 0.00021 22 2S -0.00122 -0.00145 0.00026 0.00019 0.00005 23 3PX -0.00007 -0.00006 0.00001 0.00001 0.00001 24 3PY 0.00000 -0.00002 0.00000 0.00004 0.00000 25 3PZ -0.00002 -0.00001 0.00002 -0.00002 -0.00001 26 4 H 1S -0.00083 0.00411 0.00000 0.00000 0.00019 27 2S -0.00196 0.00366 0.00000 0.00000 0.00003 28 3PX 0.00000 0.00000 -0.00001 -0.00007 0.00000 29 3PY 0.00001 0.00000 0.00000 0.00000 -0.00005 30 3PZ -0.00004 0.00005 0.00000 0.00000 0.00001 31 5 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 0.00001 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00002 -0.00003 0.00004 0.00000 0.00000 37 3PX 0.00000 -0.00004 0.00003 0.00000 0.00000 38 3PY -0.00002 -0.00003 0.00009 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00002 -0.00003 0.00004 0.00000 0.00000 52 3PX 0.00000 -0.00004 0.00003 0.00000 0.00000 53 3PY -0.00002 -0.00003 0.00009 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S -0.00005 0.00003 0.00000 0.00000 0.00000 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S -0.00005 0.00003 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 11 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 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00001 0.00000 -0.00001 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 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00004 0.00000 0.00000 0.00000 -0.00003 93 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 94 2PY -0.00006 0.00000 0.00000 0.00000 -0.00006 95 2PZ -0.00004 0.00000 0.00000 0.00000 0.00000 96 3S 0.00126 0.00024 0.00000 0.00000 0.00101 97 3PX 0.00000 0.00000 0.00062 0.00008 0.00000 98 3PY 0.00289 -0.00026 0.00000 0.00000 0.00218 99 3PZ 0.00236 -0.00037 0.00000 0.00000 -0.00002 100 4S 0.00039 0.00119 0.00000 0.00000 0.00019 101 4PX 0.00000 0.00000 0.00008 0.00006 0.00000 102 4PY 0.00109 -0.00022 0.00000 0.00000 0.00013 103 4PZ 0.00149 -0.00066 0.00000 0.00000 0.00005 104 5XX -0.00002 0.00000 0.00000 0.00000 -0.00003 105 5YY 0.00018 -0.00011 0.00000 0.00000 0.00023 106 5ZZ 0.00000 0.00001 0.00000 0.00000 -0.00001 107 5XY 0.00000 0.00000 -0.00013 0.00005 0.00000 108 5XZ 0.00000 0.00000 0.00004 0.00000 0.00000 109 5YZ 0.00019 0.00001 0.00000 0.00000 0.00008 16 17 18 19 20 16 2 H 1S 0.20877 17 2S 0.08371 0.08513 18 3PX 0.00000 0.00000 0.00037 19 3PY 0.00000 0.00000 0.00000 0.00024 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016 21 3 H 1S -0.00031 -0.00366 0.00009 0.00000 0.00000 22 2S -0.00366 -0.00774 0.00019 0.00000 0.00000 23 3PX 0.00009 0.00019 0.00001 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00036 -0.00420 0.00000 0.00000 0.00007 27 2S -0.00449 -0.00988 -0.00004 -0.00002 0.00023 28 3PX 0.00003 0.00012 0.00000 0.00000 0.00000 29 3PY 0.00002 0.00006 0.00000 0.00000 0.00000 30 3PZ 0.00003 -0.00001 0.00000 0.00000 0.00000 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00002 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00004 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00008 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00003 0.00056 0.00000 0.00000 0.00000 37 3PX 0.00005 0.00057 0.00000 0.00000 0.00000 38 3PY 0.00003 0.00068 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00004 0.00000 0.00000 0.00000 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 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00001 0.00000 0.00000 0.00000 48 2PX 0.00000 -0.00004 0.00000 0.00000 0.00000 49 2PY 0.00000 -0.00003 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 51 3S -0.00005 -0.00004 0.00000 -0.00001 0.00000 52 3PX 0.00003 -0.00003 0.00000 0.00000 0.00000 53 3PY -0.00013 -0.00019 0.00000 -0.00001 0.00000 54 3PZ -0.00003 -0.00005 0.00000 0.00000 0.00000 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 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00005 0.00000 0.00000 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 77 2S -0.00002 -0.00025 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 11 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 12 H 1S 0.00000 0.00013 0.00000 0.00000 0.00000 87 2S 0.00013 0.00123 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 13 S 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 92 2S 0.00000 0.00029 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00004 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00020 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00034 -0.00366 -0.00001 0.00001 0.00000 97 3PX -0.00008 -0.00149 0.00000 0.00001 0.00000 98 3PY -0.00097 -0.00784 -0.00001 0.00012 0.00002 99 3PZ -0.00001 -0.00001 0.00000 0.00001 0.00000 100 4S -0.00361 -0.00802 -0.00005 -0.00004 0.00000 101 4PX 0.00086 0.00061 0.00000 0.00003 0.00000 102 4PY -0.00244 -0.00418 -0.00004 0.00006 0.00003 103 4PZ -0.00033 -0.00028 -0.00001 0.00002 -0.00002 104 5XX 0.00001 0.00034 0.00000 0.00000 0.00000 105 5YY 0.00005 -0.00007 0.00000 0.00000 0.00000 106 5ZZ -0.00001 -0.00018 0.00000 0.00000 0.00000 107 5XY 0.00009 0.00048 0.00000 0.00000 0.00000 108 5XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 109 5YZ -0.00002 -0.00016 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.20877 22 2S 0.08371 0.08513 23 3PX 0.00000 0.00000 0.00037 24 3PY 0.00000 0.00000 0.00000 0.00024 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016 26 4 H 1S -0.00036 -0.00420 0.00000 0.00000 0.00007 27 2S -0.00449 -0.00988 -0.00004 -0.00002 0.00023 28 3PX 0.00003 0.00012 0.00000 0.00000 0.00000 29 3PY 0.00002 0.00006 0.00000 0.00000 0.00000 30 3PZ 0.00003 -0.00001 0.00000 0.00000 0.00000 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00001 0.00000 0.00000 0.00000 33 2PX 0.00000 -0.00004 0.00000 0.00000 0.00000 34 2PY 0.00000 -0.00003 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 36 3S -0.00005 -0.00004 0.00000 -0.00001 0.00000 37 3PX 0.00003 -0.00003 0.00000 0.00000 0.00000 38 3PY -0.00013 -0.00019 0.00000 -0.00001 0.00000 39 3PZ -0.00003 -0.00005 0.00000 0.00000 0.00000 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 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00002 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00004 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00008 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00003 0.00056 0.00000 0.00000 0.00000 52 3PX 0.00005 0.00057 0.00000 0.00000 0.00000 53 3PY 0.00003 0.00068 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00004 0.00000 0.00000 0.00000 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 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 67 2S -0.00002 -0.00025 0.00000 0.00000 0.00000 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S 0.00000 0.00013 0.00000 0.00000 0.00000 72 2S 0.00013 0.00123 0.00000 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 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 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 -0.00005 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 12 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 13 S 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 92 2S 0.00000 0.00029 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00004 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00020 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00034 -0.00366 -0.00001 0.00001 0.00000 97 3PX -0.00008 -0.00149 0.00000 0.00001 0.00000 98 3PY -0.00097 -0.00784 -0.00001 0.00012 0.00002 99 3PZ -0.00001 -0.00001 0.00000 0.00001 0.00000 100 4S -0.00361 -0.00802 -0.00005 -0.00004 0.00000 101 4PX 0.00086 0.00061 0.00000 0.00003 0.00000 102 4PY -0.00244 -0.00418 -0.00004 0.00006 0.00003 103 4PZ -0.00033 -0.00028 -0.00001 0.00002 -0.00002 104 5XX 0.00001 0.00034 0.00000 0.00000 0.00000 105 5YY 0.00005 -0.00007 0.00000 0.00000 0.00000 106 5ZZ -0.00001 -0.00018 0.00000 0.00000 0.00000 107 5XY 0.00009 0.00048 0.00000 0.00000 0.00000 108 5XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 109 5YZ -0.00002 -0.00016 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21043 27 2S 0.08950 0.10205 28 3PX 0.00000 0.00000 0.00011 29 3PY 0.00000 0.00000 0.00000 0.00013 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00051 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00009 0.00000 0.00000 0.00000 33 2PX 0.00000 -0.00015 0.00000 0.00000 0.00000 34 2PY 0.00000 -0.00026 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00016 0.00000 0.00000 0.00000 36 3S -0.00027 -0.00170 0.00000 0.00000 0.00000 37 3PX -0.00027 -0.00108 0.00000 0.00000 0.00000 38 3PY -0.00007 -0.00076 0.00000 0.00000 0.00000 39 3PZ -0.00001 0.00044 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00003 0.00000 0.00000 0.00000 43 4XY 0.00000 -0.00001 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 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00009 0.00000 0.00000 0.00000 48 2PX 0.00000 -0.00015 0.00000 0.00000 0.00000 49 2PY 0.00000 -0.00026 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00016 0.00000 0.00000 0.00000 51 3S -0.00027 -0.00170 0.00000 0.00000 0.00000 52 3PX -0.00027 -0.00108 0.00000 0.00000 0.00000 53 3PY -0.00007 -0.00076 0.00000 0.00000 0.00000 54 3PZ -0.00001 0.00044 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00003 0.00000 0.00000 0.00000 58 4XY 0.00000 -0.00001 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 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 H 1S 0.00000 0.00034 0.00000 0.00000 0.00000 67 2S 0.00034 0.00335 0.00000 0.00000 0.00000 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 72 2S -0.00001 -0.00025 0.00000 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00034 0.00000 0.00000 0.00000 77 2S 0.00034 0.00335 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 11 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 12 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 87 2S -0.00001 -0.00025 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 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00006 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00010 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00028 0.00000 0.00000 0.00000 96 3S -0.00009 0.00145 0.00000 0.00000 -0.00001 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.00052 -0.00400 0.00000 0.00004 0.00001 99 3PZ -0.00092 -0.01242 0.00000 0.00006 0.00001 100 4S 0.00204 0.01147 0.00000 0.00001 -0.00002 101 4PX 0.00000 0.00000 0.00001 0.00000 0.00000 102 4PY -0.00347 -0.00554 0.00000 0.00003 -0.00007 103 4PZ -0.00401 -0.01686 0.00000 0.00015 0.00000 104 5XX 0.00000 -0.00009 0.00000 0.00000 0.00000 105 5YY -0.00003 -0.00068 0.00000 0.00000 0.00000 106 5ZZ 0.00005 0.00056 0.00000 0.00000 0.00000 107 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5YZ 0.00007 0.00021 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 C 1S 2.05303 32 2S -0.01273 0.31052 33 2PX 0.00000 0.00000 0.36170 34 2PY 0.00000 0.00000 0.00000 0.40879 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.41095 36 3S -0.03592 0.25413 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.09562 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.11373 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.11074 40 4XX -0.00120 -0.00487 0.00000 0.00000 0.00000 41 4YY -0.00117 -0.00484 0.00000 0.00000 0.00000 42 4ZZ -0.00116 -0.00489 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 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 48 2PX 0.00000 -0.00002 -0.00020 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 -0.00014 -0.00185 0.00000 0.00000 52 3PX 0.00003 -0.00049 -0.00342 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.00005 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 55 4XX 0.00000 0.00000 0.00001 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 7 H 1S -0.00190 0.03101 -0.00001 0.08816 0.01042 62 2S -0.00114 0.01576 0.00001 0.04341 0.00484 63 3PX 0.00000 0.00000 0.00102 0.00001 0.00000 64 3PY -0.00024 0.00279 0.00000 0.00210 0.00068 65 3PZ -0.00003 0.00033 0.00000 0.00058 0.00056 66 8 H 1S -0.00191 0.03129 0.00080 0.00027 0.09739 67 2S -0.00097 0.01435 0.00018 0.00006 0.05100 68 3PX 0.00000 0.00002 0.00096 0.00000 -0.00003 69 3PY 0.00000 0.00001 0.00000 0.00103 -0.00001 70 3PZ -0.00026 0.00306 0.00003 0.00001 0.00291 71 9 H 1S -0.00190 0.03101 0.06594 0.02221 0.01042 72 2S -0.00114 0.01576 0.03322 0.01020 0.00484 73 3PX -0.00018 0.00209 0.00090 0.00115 0.00053 74 3PY -0.00006 0.00070 0.00090 0.00018 0.00016 75 3PZ -0.00003 0.00033 0.00044 0.00015 0.00056 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00009 -0.00041 0.00000 0.00016 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 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00001 -0.00013 0.00006 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 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00002 0.00012 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 13 S 1S 0.00000 0.00000 0.00001 0.00000 0.00000 92 2S 0.00000 -0.00001 -0.00038 -0.00013 -0.00006 93 2PX 0.00000 -0.00011 -0.00061 -0.00026 -0.00022 94 2PY 0.00000 -0.00004 -0.00026 -0.00004 -0.00007 95 2PZ 0.00000 -0.00005 -0.00025 -0.00008 -0.00004 96 3S 0.00002 -0.00146 0.00971 0.00324 0.00214 97 3PX -0.00063 0.01062 0.02855 0.01426 0.01231 98 3PY -0.00021 0.00354 0.01426 0.00034 0.00410 99 3PZ -0.00024 0.00464 0.01419 0.00473 -0.00002 100 4S 0.00137 -0.01152 0.00527 0.00176 -0.00411 101 4PX 0.00046 -0.00321 0.00210 0.00422 0.00438 102 4PY 0.00015 -0.00107 0.00422 0.00049 0.00146 103 4PZ 0.00006 0.00157 0.00718 0.00239 -0.00259 104 5XX -0.00003 0.00108 -0.00060 0.00218 0.00161 105 5YY 0.00000 -0.00017 0.00009 -0.00027 0.00013 106 5ZZ 0.00000 -0.00006 0.00041 0.00014 -0.00013 107 5XY -0.00003 0.00111 0.00237 -0.00010 0.00107 108 5XZ -0.00003 0.00102 0.00246 0.00122 -0.00007 109 5YZ -0.00001 0.00034 0.00122 0.00008 -0.00002 36 37 38 39 40 36 3S 0.34363 37 3PX 0.00000 0.08216 38 3PY 0.00000 0.00000 0.09966 39 3PZ 0.00000 0.00000 0.00000 0.09423 40 4XX -0.00320 0.00000 0.00000 0.00000 0.00111 41 4YY -0.00373 0.00000 0.00000 0.00000 0.00004 42 4ZZ -0.00398 0.00000 0.00000 0.00000 -0.00004 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 6 C 1S 0.00000 0.00003 0.00000 0.00000 0.00000 47 2S -0.00014 -0.00049 0.00000 0.00000 0.00000 48 2PX -0.00185 -0.00342 0.00000 0.00000 0.00001 49 2PY 0.00000 0.00000 -0.00005 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 51 3S -0.00046 -0.00510 0.00000 0.00000 0.00008 52 3PX -0.00510 -0.00723 0.00000 0.00000 0.00025 53 3PY 0.00000 0.00000 -0.00019 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00024 0.00000 55 4XX 0.00008 0.00025 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 57 4ZZ -0.00003 -0.00007 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S 0.04231 -0.00006 0.05808 0.00755 -0.00092 62 2S 0.02006 -0.00001 0.04533 0.00522 -0.00175 63 3PX 0.00000 0.00065 0.00000 0.00000 0.00000 64 3PY 0.00171 0.00000 0.00007 0.00018 -0.00003 65 3PZ 0.00018 0.00000 0.00013 0.00045 -0.00001 66 8 H 1S 0.04046 0.00085 0.00028 0.06297 -0.00092 67 2S 0.01483 0.00029 0.00010 0.05123 -0.00201 68 3PX 0.00001 0.00059 0.00000 -0.00001 0.00000 69 3PY 0.00000 0.00000 0.00067 0.00000 0.00000 70 3PZ 0.00182 0.00002 0.00001 0.00017 -0.00004 71 9 H 1S 0.04231 0.04106 0.01697 0.00755 0.00066 72 2S 0.02006 0.03359 0.01172 0.00522 0.00086 73 3PX 0.00131 -0.00005 0.00032 0.00013 0.00001 74 3PY 0.00040 0.00017 0.00029 0.00004 -0.00006 75 3PZ 0.00018 0.00009 0.00004 0.00045 -0.00003 76 10 H 1S -0.00027 -0.00033 -0.00001 -0.00001 0.00000 77 2S -0.00170 -0.00182 -0.00002 0.00044 -0.00004 78 3PX -0.00001 -0.00001 0.00000 0.00001 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 11 H 1S -0.00005 -0.00004 -0.00007 -0.00003 0.00000 82 2S -0.00004 -0.00024 0.00002 -0.00005 -0.00002 83 3PX -0.00001 -0.00001 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 12 H 1S 0.00003 0.00007 0.00001 0.00000 0.00000 87 2S 0.00056 0.00120 0.00005 0.00004 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 13 S 1S -0.00004 -0.00003 -0.00001 0.00001 0.00000 92 2S 0.00156 0.00047 0.00016 -0.00015 -0.00002 93 2PX -0.00098 -0.00097 -0.00064 -0.00049 -0.00001 94 2PY -0.00033 -0.00064 0.00004 -0.00016 -0.00002 95 2PZ -0.00029 -0.00056 -0.00019 0.00004 -0.00002 96 3S -0.01493 0.00122 0.00041 0.00198 0.00061 97 3PX 0.02498 0.01624 0.01447 0.01118 0.00046 98 3PY 0.00833 0.01447 -0.00280 0.00373 0.00115 99 3PZ 0.00835 0.01282 0.00427 -0.00246 0.00143 100 4S -0.03655 -0.00103 -0.00034 -0.00671 0.00006 101 4PX -0.00319 0.00001 0.00441 0.00403 0.00042 102 4PY -0.00106 0.00441 0.00133 0.00134 0.00036 103 4PZ 0.00275 0.00697 0.00232 -0.00232 0.00103 104 5XX 0.00351 -0.00048 0.00283 0.00209 0.00012 105 5YY -0.00077 0.00034 -0.00126 0.00008 -0.00007 106 5ZZ -0.00075 0.00053 0.00018 -0.00072 -0.00001 107 5XY 0.00151 0.00081 0.00007 0.00067 -0.00002 108 5XZ 0.00125 0.00080 0.00070 0.00011 0.00000 109 5YZ 0.00042 0.00070 -0.00005 0.00004 0.00007 41 42 43 44 45 41 4YY 0.00096 42 4ZZ -0.00009 0.00117 43 4XY 0.00000 0.00000 0.00079 44 4XZ 0.00000 0.00000 0.00000 0.00069 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00063 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 -0.00003 0.00000 0.00000 0.00000 52 3PX -0.00003 -0.00007 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 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 7 H 1S 0.00286 -0.00105 -0.00001 0.00000 0.00144 62 2S 0.00248 -0.00145 0.00000 0.00000 0.00024 63 3PX 0.00000 0.00000 -0.00007 0.00002 0.00000 64 3PY 0.00003 -0.00007 0.00000 0.00000 0.00004 65 3PZ -0.00002 -0.00001 0.00000 0.00000 -0.00003 66 8 H 1S -0.00111 0.00411 0.00000 0.00014 0.00005 67 2S -0.00211 0.00366 0.00000 0.00002 0.00001 68 3PX 0.00000 0.00000 0.00000 -0.00005 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 -0.00007 70 3PZ -0.00005 0.00005 0.00000 0.00001 0.00000 71 9 H 1S -0.00056 -0.00105 0.00183 0.00093 0.00051 72 2S -0.00046 -0.00145 0.00033 0.00017 0.00007 73 3PX -0.00004 -0.00005 0.00003 0.00001 0.00004 74 3PY 0.00000 -0.00002 -0.00001 0.00002 0.00000 75 3PZ -0.00002 -0.00001 0.00002 -0.00003 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S -0.00001 0.00003 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 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00001 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 12 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 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 -0.00002 -0.00003 -0.00001 93 2PX 0.00000 0.00000 -0.00003 -0.00003 -0.00001 94 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 95 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 96 3S -0.00017 0.00024 0.00053 0.00076 0.00025 97 3PX -0.00008 -0.00020 0.00122 0.00107 0.00058 98 3PY -0.00024 -0.00007 0.00003 0.00058 0.00002 99 3PZ 0.00022 -0.00037 0.00066 -0.00002 -0.00001 100 4S -0.00048 0.00119 0.00011 0.00014 0.00005 101 4PX 0.00016 -0.00016 0.00004 0.00004 0.00007 102 4PY -0.00007 -0.00005 -0.00002 0.00007 0.00001 103 4PZ 0.00025 -0.00066 0.00013 0.00004 0.00001 104 5XX -0.00006 -0.00007 -0.00002 0.00003 0.00009 105 5YY 0.00002 -0.00001 0.00000 0.00000 -0.00001 106 5ZZ -0.00001 0.00001 0.00002 0.00000 0.00000 107 5XY 0.00000 -0.00003 0.00005 0.00014 0.00001 108 5XZ -0.00005 0.00001 0.00016 0.00004 0.00002 109 5YZ -0.00002 0.00000 0.00001 0.00002 0.00000 46 47 48 49 50 46 6 C 1S 2.05303 47 2S -0.01273 0.31052 48 2PX 0.00000 0.00000 0.36170 49 2PY 0.00000 0.00000 0.00000 0.40879 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.41095 51 3S -0.03592 0.25413 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.09562 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.11373 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.11074 55 4XX -0.00120 -0.00487 0.00000 0.00000 0.00000 56 4YY -0.00117 -0.00484 0.00000 0.00000 0.00000 57 4ZZ -0.00116 -0.00489 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 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00001 -0.00013 0.00006 0.00001 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 -0.00009 -0.00041 0.00000 0.00016 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00002 0.00012 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S -0.00191 0.03129 0.00080 0.00027 0.09739 77 2S -0.00097 0.01435 0.00018 0.00006 0.05100 78 3PX 0.00000 0.00002 0.00096 0.00000 -0.00003 79 3PY 0.00000 0.00001 0.00000 0.00103 -0.00001 80 3PZ -0.00026 0.00306 0.00003 0.00001 0.00291 81 11 H 1S -0.00190 0.03101 -0.00001 0.08816 0.01042 82 2S -0.00114 0.01576 0.00001 0.04341 0.00484 83 3PX 0.00000 0.00000 0.00102 0.00001 0.00000 84 3PY -0.00024 0.00279 0.00000 0.00210 0.00068 85 3PZ -0.00003 0.00033 0.00000 0.00058 0.00056 86 12 H 1S -0.00190 0.03101 0.06594 0.02221 0.01042 87 2S -0.00114 0.01576 0.03322 0.01020 0.00484 88 3PX -0.00018 0.00209 0.00090 0.00115 0.00053 89 3PY -0.00006 0.00070 0.00090 0.00018 0.00016 90 3PZ -0.00003 0.00033 0.00044 0.00015 0.00056 91 13 S 1S 0.00000 0.00000 0.00001 0.00000 0.00000 92 2S 0.00000 -0.00001 -0.00038 -0.00013 -0.00006 93 2PX 0.00000 -0.00011 -0.00061 -0.00026 -0.00022 94 2PY 0.00000 -0.00004 -0.00026 -0.00004 -0.00007 95 2PZ 0.00000 -0.00005 -0.00025 -0.00008 -0.00004 96 3S 0.00002 -0.00146 0.00971 0.00324 0.00214 97 3PX -0.00063 0.01062 0.02855 0.01426 0.01231 98 3PY -0.00021 0.00354 0.01426 0.00034 0.00410 99 3PZ -0.00024 0.00464 0.01419 0.00473 -0.00002 100 4S 0.00137 -0.01152 0.00527 0.00176 -0.00411 101 4PX 0.00046 -0.00321 0.00210 0.00422 0.00438 102 4PY 0.00015 -0.00107 0.00422 0.00049 0.00146 103 4PZ 0.00006 0.00157 0.00718 0.00239 -0.00259 104 5XX -0.00003 0.00108 -0.00060 0.00218 0.00161 105 5YY 0.00000 -0.00017 0.00009 -0.00027 0.00013 106 5ZZ 0.00000 -0.00006 0.00041 0.00014 -0.00013 107 5XY -0.00003 0.00111 0.00237 -0.00010 0.00107 108 5XZ -0.00003 0.00102 0.00246 0.00122 -0.00007 109 5YZ -0.00001 0.00034 0.00122 0.00008 -0.00002 51 52 53 54 55 51 3S 0.34363 52 3PX 0.00000 0.08216 53 3PY 0.00000 0.00000 0.09966 54 3PZ 0.00000 0.00000 0.00000 0.09423 55 4XX -0.00320 0.00000 0.00000 0.00000 0.00111 56 4YY -0.00373 0.00000 0.00000 0.00000 0.00004 57 4ZZ -0.00398 0.00000 0.00000 0.00000 -0.00004 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 7 H 1S -0.00005 -0.00004 -0.00007 -0.00003 0.00000 62 2S -0.00004 -0.00024 0.00002 -0.00005 -0.00002 63 3PX -0.00001 -0.00001 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 H 1S -0.00027 -0.00033 -0.00001 -0.00001 0.00000 67 2S -0.00170 -0.00182 -0.00002 0.00044 -0.00004 68 3PX -0.00001 -0.00001 0.00000 0.00001 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S 0.00003 0.00007 0.00001 0.00000 0.00000 72 2S 0.00056 0.00120 0.00005 0.00004 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.04046 0.00085 0.00028 0.06297 -0.00092 77 2S 0.01483 0.00029 0.00010 0.05123 -0.00201 78 3PX 0.00001 0.00059 0.00000 -0.00001 0.00000 79 3PY 0.00000 0.00000 0.00067 0.00000 0.00000 80 3PZ 0.00182 0.00002 0.00001 0.00017 -0.00004 81 11 H 1S 0.04231 -0.00006 0.05808 0.00755 -0.00092 82 2S 0.02006 -0.00001 0.04533 0.00522 -0.00175 83 3PX 0.00000 0.00065 0.00000 0.00000 0.00000 84 3PY 0.00171 0.00000 0.00007 0.00018 -0.00003 85 3PZ 0.00018 0.00000 0.00013 0.00045 -0.00001 86 12 H 1S 0.04231 0.04106 0.01697 0.00755 0.00066 87 2S 0.02006 0.03359 0.01172 0.00522 0.00086 88 3PX 0.00131 -0.00005 0.00032 0.00013 0.00001 89 3PY 0.00040 0.00017 0.00029 0.00004 -0.00006 90 3PZ 0.00018 0.00009 0.00004 0.00045 -0.00003 91 13 S 1S -0.00004 -0.00003 -0.00001 0.00001 0.00000 92 2S 0.00156 0.00047 0.00016 -0.00015 -0.00002 93 2PX -0.00098 -0.00097 -0.00064 -0.00049 -0.00001 94 2PY -0.00033 -0.00064 0.00004 -0.00016 -0.00002 95 2PZ -0.00029 -0.00056 -0.00019 0.00004 -0.00002 96 3S -0.01493 0.00122 0.00041 0.00198 0.00061 97 3PX 0.02498 0.01624 0.01447 0.01118 0.00046 98 3PY 0.00833 0.01447 -0.00280 0.00373 0.00115 99 3PZ 0.00835 0.01282 0.00427 -0.00246 0.00143 100 4S -0.03655 -0.00103 -0.00034 -0.00671 0.00006 101 4PX -0.00319 0.00001 0.00441 0.00403 0.00042 102 4PY -0.00106 0.00441 0.00133 0.00134 0.00036 103 4PZ 0.00275 0.00697 0.00232 -0.00232 0.00103 104 5XX 0.00351 -0.00048 0.00283 0.00209 0.00012 105 5YY -0.00077 0.00034 -0.00126 0.00008 -0.00007 106 5ZZ -0.00075 0.00053 0.00018 -0.00072 -0.00001 107 5XY 0.00151 0.00081 0.00007 0.00067 -0.00002 108 5XZ 0.00125 0.00080 0.00070 0.00011 0.00000 109 5YZ 0.00042 0.00070 -0.00005 0.00004 0.00007 56 57 58 59 60 56 4YY 0.00096 57 4ZZ -0.00009 0.00117 58 4XY 0.00000 0.00000 0.00079 59 4XZ 0.00000 0.00000 0.00000 0.00069 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00063 61 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00001 0.00000 0.00000 0.00000 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S -0.00001 0.00003 0.00000 0.00000 0.00000 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S -0.00111 0.00411 0.00000 0.00014 0.00005 77 2S -0.00211 0.00366 0.00000 0.00002 0.00001 78 3PX 0.00000 0.00000 0.00000 -0.00005 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 -0.00007 80 3PZ -0.00005 0.00005 0.00000 0.00001 0.00000 81 11 H 1S 0.00286 -0.00105 -0.00001 0.00000 0.00144 82 2S 0.00248 -0.00145 0.00000 0.00000 0.00024 83 3PX 0.00000 0.00000 -0.00007 0.00002 0.00000 84 3PY 0.00003 -0.00007 0.00000 0.00000 0.00004 85 3PZ -0.00002 -0.00001 0.00000 0.00000 -0.00003 86 12 H 1S -0.00056 -0.00105 0.00183 0.00093 0.00051 87 2S -0.00046 -0.00145 0.00033 0.00017 0.00007 88 3PX -0.00004 -0.00005 0.00003 0.00001 0.00004 89 3PY 0.00000 -0.00002 -0.00001 0.00002 0.00000 90 3PZ -0.00002 -0.00001 0.00002 -0.00003 0.00000 91 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 -0.00002 -0.00003 -0.00001 93 2PX 0.00000 0.00000 -0.00003 -0.00003 -0.00001 94 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 95 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 96 3S -0.00017 0.00024 0.00053 0.00076 0.00025 97 3PX -0.00008 -0.00020 0.00122 0.00107 0.00058 98 3PY -0.00024 -0.00007 0.00003 0.00058 0.00002 99 3PZ 0.00022 -0.00037 0.00066 -0.00002 -0.00001 100 4S -0.00048 0.00119 0.00011 0.00014 0.00005 101 4PX 0.00016 -0.00016 0.00004 0.00004 0.00007 102 4PY -0.00007 -0.00005 -0.00002 0.00007 0.00001 103 4PZ 0.00025 -0.00066 0.00013 0.00004 0.00001 104 5XX -0.00006 -0.00007 -0.00002 0.00003 0.00009 105 5YY 0.00002 -0.00001 0.00000 0.00000 -0.00001 106 5ZZ -0.00001 0.00001 0.00002 0.00000 0.00000 107 5XY 0.00000 -0.00003 0.00005 0.00014 0.00001 108 5XZ -0.00005 0.00001 0.00016 0.00004 0.00002 109 5YZ -0.00002 0.00000 0.00001 0.00002 0.00000 61 62 63 64 65 61 7 H 1S 0.20877 62 2S 0.08371 0.08513 63 3PX 0.00000 0.00000 0.00013 64 3PY 0.00000 0.00000 0.00000 0.00048 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016 66 8 H 1S -0.00036 -0.00420 0.00000 0.00001 0.00007 67 2S -0.00449 -0.00988 0.00000 -0.00007 0.00023 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00005 0.00017 0.00000 0.00000 0.00000 70 3PZ 0.00003 -0.00001 0.00000 0.00000 0.00000 71 9 H 1S -0.00031 -0.00366 0.00004 0.00005 0.00000 72 2S -0.00366 -0.00774 0.00014 0.00005 0.00000 73 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 74 3PY 0.00009 0.00024 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 77 2S -0.00002 -0.00025 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 11 H 1S 0.00000 0.00013 0.00000 0.00000 0.00000 82 2S 0.00013 0.00123 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 12 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 13 S 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 92 2S 0.00000 0.00029 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00008 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00015 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00034 -0.00366 0.00001 -0.00001 0.00000 97 3PX -0.00049 -0.00329 0.00003 0.00002 0.00001 98 3PY -0.00056 -0.00605 0.00005 0.00002 0.00001 99 3PZ -0.00001 -0.00001 0.00001 0.00000 0.00000 100 4S -0.00361 -0.00802 0.00002 -0.00010 0.00000 101 4PX -0.00209 -0.00288 0.00001 -0.00003 0.00002 102 4PY 0.00051 -0.00069 0.00006 0.00001 0.00001 103 4PZ -0.00033 -0.00028 0.00001 0.00000 -0.00002 104 5XX -0.00003 -0.00063 0.00000 0.00000 0.00000 105 5YY 0.00010 0.00121 0.00000 0.00000 0.00000 106 5ZZ -0.00001 -0.00018 0.00000 0.00000 0.00000 107 5XY 0.00008 0.00016 0.00000 0.00000 0.00000 108 5XZ -0.00001 -0.00008 0.00000 0.00000 0.00000 109 5YZ -0.00001 -0.00010 0.00000 0.00000 0.00000 66 67 68 69 70 66 8 H 1S 0.21043 67 2S 0.08950 0.10205 68 3PX 0.00000 0.00000 0.00013 69 3PY 0.00000 0.00000 0.00000 0.00012 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00051 71 9 H 1S -0.00036 -0.00449 0.00004 0.00001 0.00003 72 2S -0.00420 -0.00988 0.00014 0.00003 -0.00001 73 3PX 0.00001 -0.00006 0.00000 0.00000 0.00000 74 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 75 3PZ 0.00007 0.00023 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00034 0.00000 0.00000 0.00000 77 2S 0.00034 0.00335 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 11 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 82 2S -0.00001 -0.00025 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 12 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 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00006 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00008 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00028 0.00000 0.00000 0.00000 96 3S -0.00009 0.00145 0.00000 0.00000 -0.00001 97 3PX -0.00039 -0.00300 0.00002 0.00001 0.00001 98 3PY -0.00013 -0.00100 0.00001 0.00000 0.00000 99 3PZ -0.00092 -0.01242 0.00005 0.00002 0.00001 100 4S 0.00204 0.01147 0.00001 0.00000 -0.00002 101 4PX -0.00260 -0.00415 0.00001 0.00001 -0.00006 102 4PY -0.00087 -0.00138 0.00001 0.00000 -0.00002 103 4PZ -0.00401 -0.01686 0.00011 0.00004 0.00000 104 5XX -0.00002 -0.00050 0.00000 0.00000 0.00000 105 5YY -0.00001 -0.00020 0.00000 0.00000 0.00000 106 5ZZ 0.00005 0.00056 0.00000 0.00000 0.00000 107 5XY -0.00001 -0.00007 0.00000 0.00000 0.00000 108 5XZ 0.00005 0.00016 0.00000 0.00000 0.00000 109 5YZ 0.00002 0.00005 0.00000 0.00000 0.00000 71 72 73 74 75 71 9 H 1S 0.20877 72 2S 0.08371 0.08513 73 3PX 0.00000 0.00000 0.00042 74 3PY 0.00000 0.00000 0.00000 0.00020 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016 76 10 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 11 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 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00005 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 13 S 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 92 2S 0.00000 0.00029 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00024 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00034 -0.00366 0.00000 0.00000 0.00000 97 3PX -0.00100 -0.00922 0.00011 0.00001 0.00002 98 3PY -0.00004 -0.00011 0.00000 0.00000 0.00000 99 3PZ -0.00001 -0.00001 0.00001 0.00000 0.00000 100 4S -0.00361 -0.00802 -0.00010 0.00001 0.00000 101 4PX -0.00114 -0.00308 0.00006 0.00002 0.00003 102 4PY -0.00044 -0.00049 -0.00001 -0.00001 0.00000 103 4PZ -0.00033 -0.00028 0.00001 0.00000 -0.00002 104 5XX 0.00017 0.00116 0.00001 0.00000 0.00000 105 5YY -0.00001 -0.00027 0.00000 0.00000 0.00000 106 5ZZ -0.00001 -0.00018 0.00000 0.00000 0.00000 107 5XY -0.00001 -0.00014 0.00000 0.00000 0.00000 108 5XZ -0.00002 -0.00017 0.00000 0.00000 0.00000 109 5YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 76 77 78 79 80 76 10 H 1S 0.21043 77 2S 0.08950 0.10205 78 3PX 0.00000 0.00000 0.00013 79 3PY 0.00000 0.00000 0.00000 0.00012 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00051 81 11 H 1S -0.00036 -0.00449 0.00000 0.00005 0.00003 82 2S -0.00420 -0.00988 0.00000 0.00017 -0.00001 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00001 -0.00007 0.00000 0.00000 0.00000 85 3PZ 0.00007 0.00023 0.00000 0.00000 0.00000 86 12 H 1S -0.00036 -0.00449 0.00004 0.00001 0.00003 87 2S -0.00420 -0.00988 0.00014 0.00003 -0.00001 88 3PX 0.00001 -0.00006 0.00000 0.00000 0.00000 89 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 90 3PZ 0.00007 0.00023 0.00000 0.00000 0.00000 91 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00006 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00008 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00028 0.00000 0.00000 0.00000 96 3S -0.00009 0.00145 0.00000 0.00000 -0.00001 97 3PX -0.00039 -0.00300 0.00002 0.00001 0.00001 98 3PY -0.00013 -0.00100 0.00001 0.00000 0.00000 99 3PZ -0.00092 -0.01242 0.00005 0.00002 0.00001 100 4S 0.00204 0.01147 0.00001 0.00000 -0.00002 101 4PX -0.00260 -0.00415 0.00001 0.00001 -0.00006 102 4PY -0.00087 -0.00138 0.00001 0.00000 -0.00002 103 4PZ -0.00401 -0.01686 0.00011 0.00004 0.00000 104 5XX -0.00002 -0.00050 0.00000 0.00000 0.00000 105 5YY -0.00001 -0.00020 0.00000 0.00000 0.00000 106 5ZZ 0.00005 0.00056 0.00000 0.00000 0.00000 107 5XY -0.00001 -0.00007 0.00000 0.00000 0.00000 108 5XZ 0.00005 0.00016 0.00000 0.00000 0.00000 109 5YZ 0.00002 0.00005 0.00000 0.00000 0.00000 81 82 83 84 85 81 11 H 1S 0.20877 82 2S 0.08371 0.08513 83 3PX 0.00000 0.00000 0.00013 84 3PY 0.00000 0.00000 0.00000 0.00048 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016 86 12 H 1S -0.00031 -0.00366 0.00004 0.00005 0.00000 87 2S -0.00366 -0.00774 0.00014 0.00005 0.00000 88 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 89 3PY 0.00009 0.00024 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 S 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 92 2S 0.00000 0.00029 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00008 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00015 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00034 -0.00366 0.00001 -0.00001 0.00000 97 3PX -0.00049 -0.00329 0.00003 0.00002 0.00001 98 3PY -0.00056 -0.00605 0.00005 0.00002 0.00001 99 3PZ -0.00001 -0.00001 0.00001 0.00000 0.00000 100 4S -0.00361 -0.00802 0.00002 -0.00010 0.00000 101 4PX -0.00209 -0.00288 0.00001 -0.00003 0.00002 102 4PY 0.00051 -0.00069 0.00006 0.00001 0.00001 103 4PZ -0.00033 -0.00028 0.00001 0.00000 -0.00002 104 5XX -0.00003 -0.00063 0.00000 0.00000 0.00000 105 5YY 0.00010 0.00121 0.00000 0.00000 0.00000 106 5ZZ -0.00001 -0.00018 0.00000 0.00000 0.00000 107 5XY 0.00008 0.00016 0.00000 0.00000 0.00000 108 5XZ -0.00001 -0.00008 0.00000 0.00000 0.00000 109 5YZ -0.00001 -0.00010 0.00000 0.00000 0.00000 86 87 88 89 90 86 12 H 1S 0.20877 87 2S 0.08371 0.08513 88 3PX 0.00000 0.00000 0.00042 89 3PY 0.00000 0.00000 0.00000 0.00020 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016 91 13 S 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 92 2S 0.00000 0.00029 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00024 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00034 -0.00366 0.00000 0.00000 0.00000 97 3PX -0.00100 -0.00922 0.00011 0.00001 0.00002 98 3PY -0.00004 -0.00011 0.00000 0.00000 0.00000 99 3PZ -0.00001 -0.00001 0.00001 0.00000 0.00000 100 4S -0.00361 -0.00802 -0.00010 0.00001 0.00000 101 4PX -0.00114 -0.00308 0.00006 0.00002 0.00003 102 4PY -0.00044 -0.00049 -0.00001 -0.00001 0.00000 103 4PZ -0.00033 -0.00028 0.00001 0.00000 -0.00002 104 5XX 0.00017 0.00116 0.00001 0.00000 0.00000 105 5YY -0.00001 -0.00027 0.00000 0.00000 0.00000 106 5ZZ -0.00001 -0.00018 0.00000 0.00000 0.00000 107 5XY -0.00001 -0.00014 0.00000 0.00000 0.00000 108 5XZ -0.00002 -0.00017 0.00000 0.00000 0.00000 109 5YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 91 92 93 94 95 91 13 S 1S 2.15359 92 2S -0.15759 2.35106 93 2PX 0.00000 0.00000 2.05839 94 2PY 0.00000 0.00000 0.00000 2.05839 95 2PZ 0.00000 0.00000 0.00000 0.00000 2.09494 96 3S 0.00030 -0.12575 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 -0.05778 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 -0.05778 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.08920 100 4S 0.00237 -0.06948 0.00000 0.00000 0.00000 101 4PX 0.00000 0.00000 -0.00460 0.00000 0.00000 102 4PY 0.00000 0.00000 0.00000 -0.00460 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01114 104 5XX 0.00007 -0.00540 0.00000 0.00000 0.00000 105 5YY 0.00007 -0.00540 0.00000 0.00000 0.00000 106 5ZZ 0.00006 -0.00382 0.00000 0.00000 0.00000 107 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3S 1.21260 97 3PX 0.00000 0.65308 98 3PY 0.00000 0.00000 0.65308 99 3PZ 0.00000 0.00000 0.00000 0.92393 100 4S 0.37354 0.00000 0.00000 0.00000 0.24137 101 4PX 0.00000 0.07787 0.00000 0.00000 0.00000 102 4PY 0.00000 0.00000 0.07787 0.00000 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.24136 0.00000 104 5XX -0.00099 0.00000 0.00000 0.00000 -0.00371 105 5YY -0.00099 0.00000 0.00000 0.00000 -0.00371 106 5ZZ -0.01923 0.00000 0.00000 0.00000 0.00089 107 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4PX 0.03092 102 4PY 0.00000 0.03092 103 4PZ 0.00000 0.00000 0.16195 104 5XX 0.00000 0.00000 0.00000 0.00831 105 5YY 0.00000 0.00000 0.00000 -0.00153 0.00831 106 5ZZ 0.00000 0.00000 0.00000 -0.00031 -0.00031 107 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 106 5ZZ 0.00397 107 5XY 0.00000 0.00861 108 5XZ 0.00000 0.00000 0.00792 109 5YZ 0.00000 0.00000 0.00000 0.00792 Gross orbital populations: 1 1 1 C 1S 1.99203 2 2S 0.69063 3 2PX 0.76062 4 2PY 0.60540 5 2PZ 0.72604 6 3S 0.71236 7 3PX 0.39818 8 3PY 0.25113 9 3PZ 0.35859 10 4XX -0.00821 11 4YY -0.00574 12 4ZZ -0.00668 13 4XY 0.00500 14 4XZ 0.00362 15 4YZ 0.00513 16 2 H 1S 0.51495 17 2S 0.25542 18 3PX 0.00604 19 3PY 0.00381 20 3PZ 0.00261 21 3 H 1S 0.51495 22 2S 0.25542 23 3PX 0.00604 24 3PY 0.00381 25 3PZ 0.00261 26 4 H 1S 0.51818 27 2S 0.26810 28 3PX 0.00211 29 3PY 0.00198 30 3PZ 0.00821 31 5 C 1S 1.99203 32 2S 0.69063 33 2PX 0.64421 34 2PY 0.72181 35 2PZ 0.72604 36 3S 0.71236 37 3PX 0.28789 38 3PY 0.36142 39 3PZ 0.35859 40 4XX -0.00673 41 4YY -0.00796 42 4ZZ -0.00668 43 4XY 0.00574 44 4XZ 0.00475 45 4YZ 0.00400 46 6 C 1S 1.99203 47 2S 0.69063 48 2PX 0.64421 49 2PY 0.72181 50 2PZ 0.72604 51 3S 0.71236 52 3PX 0.28789 53 3PY 0.36142 54 3PZ 0.35859 55 4XX -0.00673 56 4YY -0.00796 57 4ZZ -0.00668 58 4XY 0.00574 59 4XZ 0.00475 60 4YZ 0.00400 61 7 H 1S 0.51495 62 2S 0.25542 63 3PX 0.00213 64 3PY 0.00772 65 3PZ 0.00261 66 8 H 1S 0.51818 67 2S 0.26810 68 3PX 0.00201 69 3PY 0.00208 70 3PZ 0.00821 71 9 H 1S 0.51495 72 2S 0.25542 73 3PX 0.00660 74 3PY 0.00325 75 3PZ 0.00261 76 10 H 1S 0.51818 77 2S 0.26810 78 3PX 0.00201 79 3PY 0.00208 80 3PZ 0.00821 81 11 H 1S 0.51495 82 2S 0.25542 83 3PX 0.00213 84 3PY 0.00772 85 3PZ 0.00261 86 12 H 1S 0.51495 87 2S 0.25542 88 3PX 0.00660 89 3PY 0.00325 90 3PZ 0.00261 91 13 S 1S 1.99862 92 2S 1.98932 93 2PX 1.98803 94 2PY 1.98803 95 2PZ 1.99106 96 3S 1.43319 97 3PX 0.90910 98 3PY 0.90910 99 3PZ 1.18083 100 4S 0.35912 101 4PX 0.11341 102 4PY 0.11341 103 4PZ 0.38373 104 5XX 0.01476 105 5YY 0.01476 106 5ZZ -0.01922 107 5XY 0.02888 108 5XZ 0.02341 109 5YZ 0.02341 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162913 0.381889 0.381889 0.376171 -0.030111 -0.030111 2 H 0.381889 0.462081 -0.014793 -0.018449 0.002099 -0.000573 3 H 0.381889 -0.014793 0.462081 -0.018449 -0.000573 0.002099 4 H 0.376171 -0.018449 -0.018449 0.492236 -0.004101 -0.004101 5 C -0.030111 0.002099 -0.000573 -0.004101 5.162913 -0.030111 6 C -0.030111 -0.000573 0.002099 -0.004101 -0.030111 5.162913 7 H 0.002099 -0.000052 0.000001 0.000005 0.381889 -0.000573 8 H -0.004101 0.000005 -0.000283 0.004024 0.376171 -0.004101 9 H -0.000573 0.000001 0.001494 -0.000283 0.381889 0.002099 10 H -0.004101 -0.000283 0.000005 0.004024 -0.004101 0.376171 11 H 0.002099 0.000001 -0.000052 0.000005 -0.000573 0.381889 12 H -0.000573 0.001494 0.000001 -0.000283 0.002099 0.381889 13 S 0.250602 -0.030589 -0.030589 -0.032216 0.250602 0.250602 7 8 9 10 11 12 1 C 0.002099 -0.004101 -0.000573 -0.004101 0.002099 -0.000573 2 H -0.000052 0.000005 0.000001 -0.000283 0.000001 0.001494 3 H 0.000001 -0.000283 0.001494 0.000005 -0.000052 0.000001 4 H 0.000005 0.004024 -0.000283 0.004024 0.000005 -0.000283 5 C 0.381889 0.376171 0.381889 -0.004101 -0.000573 0.002099 6 C -0.000573 -0.004101 0.002099 0.376171 0.381889 0.381889 7 H 0.462081 -0.018449 -0.014793 -0.000283 0.001494 0.000001 8 H -0.018449 0.492236 -0.018449 0.004024 -0.000283 0.000005 9 H -0.014793 -0.018449 0.462081 0.000005 0.000001 -0.000052 10 H -0.000283 0.004024 0.000005 0.492236 -0.018449 -0.018449 11 H 0.001494 -0.000283 0.000001 -0.018449 0.462081 -0.014793 12 H 0.000001 0.000005 -0.000052 -0.018449 -0.014793 0.462081 13 S -0.030589 -0.032216 -0.030589 -0.032216 -0.030589 -0.030589 13 1 C 0.250602 2 H -0.030589 3 H -0.030589 4 H -0.032216 5 C 0.250602 6 C 0.250602 7 H -0.030589 8 H -0.032216 9 H -0.030589 10 H -0.032216 11 H -0.030589 12 H -0.030589 13 S 14.971347 Mulliken charges: 1 1 C -0.488094 2 H 0.217168 3 H 0.217168 4 H 0.201415 5 C -0.488094 6 C -0.488094 7 H 0.217168 8 H 0.201415 9 H 0.217168 10 H 0.201415 11 H 0.217168 12 H 0.217168 13 S 0.557027 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147658 5 C 0.147658 6 C 0.147658 13 S 0.557027 Electronic spatial extent (au): = 413.9541 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.9651 Tot= 0.9651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8902 YY= -22.8902 ZZ= -30.6368 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5822 YY= 2.5822 ZZ= -5.1645 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.0075 ZZZ= -5.4633 XYY= 0.0000 XXY= -3.0075 XXZ= 0.7846 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7846 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2044 YYYY= -194.2044 ZZZZ= -76.3883 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.5821 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.7348 XXZZ= -50.5175 YYZZ= -50.5175 XXYZ= 2.5821 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.859411046642D+02 E-N=-1.583506323103D+03 KE= 5.151294760847D+02 Symmetry A' KE= 4.360000588144D+02 Symmetry A" KE= 7.912941727026D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -89.167081 120.978256 2 (E)--O -10.418267 15.883048 3 (E)--O -10.418267 15.883048 4 (A1)--O -10.418259 15.882756 5 (A1)--O -8.225608 18.498355 6 (E)--O -6.188212 17.505054 7 (E)--O -6.188212 17.505054 8 (A1)--O -6.182099 17.520704 9 (A1)--O -1.069071 1.909475 10 (E)--O -0.920922 1.421190 11 (E)--O -0.920922 1.421190 12 (A1)--O -0.812074 1.816956 13 (A1)--O -0.668534 1.045131 14 (E)--O -0.662151 1.229684 15 (E)--O -0.662151 1.229684 16 (E)--O -0.622212 1.050841 17 (E)--O -0.622212 1.050841 18 (A2)--O -0.602684 1.076949 19 (E)--O -0.580610 1.397943 20 (E)--O -0.580610 1.397943 21 (A1)--O -0.515130 1.860636 22 (E)--V -0.176262 1.786052 23 (E)--V -0.176262 1.786052 24 (A1)--V -0.134281 2.058206 25 (A1)--V -0.099316 1.259373 26 (E)--V -0.058085 0.834199 27 (E)--V -0.058085 0.834199 28 (A1)--V -0.057529 0.916036 29 (E)--V -0.027758 1.093924 30 (E)--V -0.027758 1.093924 31 (E)--V -0.004926 1.016680 32 (E)--V -0.004926 1.016680 33 (A2)--V 0.013579 1.038281 34 (A1)--V 0.160856 2.140488 35 (E)--V 0.176151 2.096437 36 (E)--V 0.176151 2.096437 37 (E)--V 0.233686 1.721819 38 (E)--V 0.233686 1.721819 39 (A1)--V 0.252724 1.741881 40 (A1)--V 0.372671 2.079762 41 (E)--V 0.396435 1.912911 42 (E)--V 0.396435 1.912911 43 (A1)--V 0.455459 1.831640 44 (E)--V 0.487952 1.887074 45 (E)--V 0.487952 1.887074 46 (A1)--V 0.563943 2.278673 47 (A2)--V 0.585992 1.814175 48 (E)--V 0.593073 2.123107 49 (E)--V 0.593073 2.123107 50 (E)--V 0.650381 2.429877 51 (E)--V 0.650381 2.429877 52 (A1)--V 0.655219 2.418201 53 (A2)--V 0.669356 2.430608 54 (E)--V 0.710715 2.499051 55 (E)--V 0.710715 2.499051 56 (E)--V 0.717320 2.479644 57 (E)--V 0.717320 2.479644 58 (A1)--V 0.718400 2.508250 59 (E)--V 0.803889 2.776216 60 (E)--V 0.803889 2.776216 61 (A1)--V 1.092742 2.266897 62 (E)--V 1.108008 2.319157 63 (E)--V 1.108008 2.319157 64 (A2)--V 1.216197 2.475700 65 (E)--V 1.240930 2.512718 66 (E)--V 1.240930 2.512718 67 (E)--V 1.317308 2.585755 68 (E)--V 1.317308 2.585755 69 (A1)--V 1.399004 2.682193 70 (A1)--V 1.749362 3.571087 71 (E)--V 1.818881 2.881853 72 (E)--V 1.818881 2.881853 73 (A1)--V 1.825599 3.154448 74 (A2)--V 1.825741 2.832278 75 (E)--V 1.843952 3.127113 76 (E)--V 1.843952 3.127113 77 (E)--V 1.873096 3.216715 78 (E)--V 1.873096 3.216715 79 (A2)--V 1.897314 3.267721 80 (E)--V 1.913144 3.548120 81 (E)--V 1.913144 3.548120 82 (E)--V 2.149998 3.284842 83 (E)--V 2.149998 3.284842 84 (A2)--V 2.152242 3.250613 85 (A1)--V 2.153364 3.310267 86 (E)--V 2.163888 3.353570 87 (E)--V 2.163888 3.353570 88 (A1)--V 2.384626 3.474168 89 (E)--V 2.422252 3.506785 90 (E)--V 2.422252 3.506785 91 (E)--V 2.595257 3.785817 92 (E)--V 2.595257 3.785817 93 (A1)--V 2.621327 3.804478 94 (A2)--V 2.633001 3.774115 95 (E)--V 2.638851 3.793498 96 (E)--V 2.638851 3.793498 97 (A1)--V 2.937299 5.040737 98 (E)--V 2.990118 4.939149 99 (E)--V 2.990118 4.939149 100 (A1)--V 3.186944 5.071945 101 (E)--V 3.202438 5.067502 102 (E)--V 3.202438 5.067502 103 (A2)--V 3.218420 5.054064 104 (E)--V 3.226153 5.083287 105 (E)--V 3.226153 5.083287 106 (A1)--V 3.702372 12.397140 107 (A1)--V 4.206402 10.207286 108 (E)--V 4.239940 9.992076 109 (E)--V 4.239940 9.992076 Total kinetic energy from orbitals= 5.151294760847D+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: KK_S_MOs Storage needed: 36272 in NPA, 48039 in NBO ( 268434481 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99943 -10.30668 2 C 1 S Val( 2S) 1.21218 -0.55114 3 C 1 S Ryd( 3S) 0.00152 0.95246 4 C 1 S Ryd( 4S) 0.00002 4.06515 5 C 1 px Val( 2p) 1.31905 -0.32577 6 C 1 px Ryd( 3p) 0.00077 0.46829 7 C 1 py Val( 2p) 1.05349 -0.35267 8 C 1 py Ryd( 3p) 0.00208 0.43652 9 C 1 pz Val( 2p) 1.25254 -0.32722 10 C 1 pz Ryd( 3p) 0.00068 0.42904 11 C 1 dxy Ryd( 3d) 0.00042 2.07641 12 C 1 dxz Ryd( 3d) 0.00056 1.93128 13 C 1 dyz Ryd( 3d) 0.00099 1.82165 14 C 1 dx2y2 Ryd( 3d) 0.00106 1.91197 15 C 1 dz2 Ryd( 3d) 0.00077 2.25675 16 H 2 S Val( 1S) 0.70160 -0.09034 17 H 2 S Ryd( 2S) 0.00058 0.44965 18 H 2 px Ryd( 2p) 0.00024 2.58296 19 H 2 py Ryd( 2p) 0.00017 2.24811 20 H 2 pz Ryd( 2p) 0.00008 2.16764 21 H 3 S Val( 1S) 0.70160 -0.09034 22 H 3 S Ryd( 2S) 0.00058 0.44965 23 H 3 px Ryd( 2p) 0.00024 2.58296 24 H 3 py Ryd( 2p) 0.00017 2.24811 25 H 3 pz Ryd( 2p) 0.00008 2.16764 26 H 4 S Val( 1S) 0.71950 -0.10096 27 H 4 S Ryd( 2S) 0.00141 0.45780 28 H 4 px Ryd( 2p) 0.00003 2.11424 29 H 4 py Ryd( 2p) 0.00008 2.07221 30 H 4 pz Ryd( 2p) 0.00038 2.80437 31 C 5 S Cor( 1S) 1.99943 -10.30668 32 C 5 S Val( 2S) 1.21218 -0.55114 33 C 5 S Ryd( 3S) 0.00152 0.95246 34 C 5 S Ryd( 4S) 0.00002 4.06515 35 C 5 px Val( 2p) 1.11988 -0.34594 36 C 5 px Ryd( 3p) 0.00175 0.44446 37 C 5 py Val( 2p) 1.25266 -0.33249 38 C 5 py Ryd( 3p) 0.00110 0.46035 39 C 5 pz Val( 2p) 1.25254 -0.32722 40 C 5 pz Ryd( 3p) 0.00068 0.42904 41 C 5 dxy Ryd( 3d) 0.00090 1.95308 42 C 5 dxz Ryd( 3d) 0.00088 1.84906 43 C 5 dyz Ryd( 3d) 0.00067 1.90387 44 C 5 dx2y2 Ryd( 3d) 0.00058 2.03530 45 C 5 dz2 Ryd( 3d) 0.00077 2.25675 46 C 6 S Cor( 1S) 1.99943 -10.30668 47 C 6 S Val( 2S) 1.21218 -0.55114 48 C 6 S Ryd( 3S) 0.00152 0.95246 49 C 6 S Ryd( 4S) 0.00002 4.06515 50 C 6 px Val( 2p) 1.11988 -0.34594 51 C 6 px Ryd( 3p) 0.00175 0.44446 52 C 6 py Val( 2p) 1.25266 -0.33249 53 C 6 py Ryd( 3p) 0.00110 0.46035 54 C 6 pz Val( 2p) 1.25254 -0.32722 55 C 6 pz Ryd( 3p) 0.00068 0.42904 56 C 6 dxy Ryd( 3d) 0.00090 1.95308 57 C 6 dxz Ryd( 3d) 0.00088 1.84906 58 C 6 dyz Ryd( 3d) 0.00067 1.90387 59 C 6 dx2y2 Ryd( 3d) 0.00058 2.03530 60 C 6 dz2 Ryd( 3d) 0.00077 2.25675 61 H 7 S Val( 1S) 0.70160 -0.09034 62 H 7 S Ryd( 2S) 0.00058 0.44965 63 H 7 px Ryd( 2p) 0.00007 2.09094 64 H 7 py Ryd( 2p) 0.00035 2.74013 65 H 7 pz Ryd( 2p) 0.00008 2.16764 66 H 8 S Val( 1S) 0.71950 -0.10096 67 H 8 S Ryd( 2S) 0.00141 0.45780 68 H 8 px Ryd( 2p) 0.00006 2.08272 69 H 8 py Ryd( 2p) 0.00004 2.10374 70 H 8 pz Ryd( 2p) 0.00038 2.80437 71 H 9 S Val( 1S) 0.70160 -0.09034 72 H 9 S Ryd( 2S) 0.00058 0.44965 73 H 9 px Ryd( 2p) 0.00032 2.57271 74 H 9 py Ryd( 2p) 0.00010 2.25836 75 H 9 pz Ryd( 2p) 0.00008 2.16764 76 H 10 S Val( 1S) 0.71950 -0.10096 77 H 10 S Ryd( 2S) 0.00141 0.45780 78 H 10 px Ryd( 2p) 0.00006 2.08272 79 H 10 py Ryd( 2p) 0.00004 2.10374 80 H 10 pz Ryd( 2p) 0.00038 2.80437 81 H 11 S Val( 1S) 0.70160 -0.09034 82 H 11 S Ryd( 2S) 0.00058 0.44965 83 H 11 px Ryd( 2p) 0.00007 2.09094 84 H 11 py Ryd( 2p) 0.00035 2.74013 85 H 11 pz Ryd( 2p) 0.00008 2.16764 86 H 12 S Val( 1S) 0.70160 -0.09034 87 H 12 S Ryd( 2S) 0.00058 0.44965 88 H 12 px Ryd( 2p) 0.00032 2.57271 89 H 12 py Ryd( 2p) 0.00010 2.25836 90 H 12 pz Ryd( 2p) 0.00008 2.16764 91 S 13 S Cor( 1S) 2.00000 -88.28725 92 S 13 S Cor( 2S) 1.99923 -8.86852 93 S 13 S Val( 3S) 1.54956 -0.91682 94 S 13 S Ryd( 4S) 0.00229 0.67071 95 S 13 S Ryd( 5S) 0.00001 3.65486 96 S 13 px Cor( 2p) 1.99989 -6.18072 97 S 13 px Val( 3p) 0.96893 -0.39978 98 S 13 px Ryd( 4p) 0.00201 0.19075 99 S 13 py Cor( 2p) 1.99989 -6.18072 100 S 13 py Val( 3p) 0.96893 -0.39978 101 S 13 py Ryd( 4p) 0.00201 0.19075 102 S 13 pz Cor( 2p) 1.99993 -6.17629 103 S 13 pz Val( 3p) 1.55202 -0.45672 104 S 13 pz Ryd( 4p) 0.00718 0.19705 105 S 13 dxy Ryd( 3d) 0.00721 0.76521 106 S 13 dxz Ryd( 3d) 0.00688 0.74522 107 S 13 dyz Ryd( 3d) 0.00688 0.74522 108 S 13 dx2y2 Ryd( 3d) 0.00721 0.76521 109 S 13 dz2 Ryd( 3d) 0.00309 0.69974 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.84555 1.99943 4.83726 0.00887 6.84555 H 2 0.29733 0.00000 0.70160 0.00107 0.70267 H 3 0.29733 0.00000 0.70160 0.00107 0.70267 H 4 0.27861 0.00000 0.71950 0.00189 0.72139 C 5 -0.84555 1.99943 4.83726 0.00887 6.84555 C 6 -0.84555 1.99943 4.83726 0.00887 6.84555 H 7 0.29733 0.00000 0.70160 0.00107 0.70267 H 8 0.27861 0.00000 0.71950 0.00189 0.72139 H 9 0.29733 0.00000 0.70160 0.00107 0.70267 H 10 0.27861 0.00000 0.71950 0.00189 0.72139 H 11 0.29733 0.00000 0.70160 0.00107 0.70267 H 12 0.29733 0.00000 0.70160 0.00107 0.70267 S 13 0.91685 9.99896 5.03944 0.04475 15.08315 ======================================================================= * Total * 1.00000 15.99724 25.91929 0.08347 42.00000 Natural Population -------------------------------------------------------- Core 15.99724 ( 99.9827% of 16) Valence 25.91929 ( 99.6896% of 26) Natural Minimal Basis 41.91653 ( 99.8013% of 42) Natural Rydberg Basis 0.08347 ( 0.1987% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.63) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.72) C 5 [core]2S( 1.21)2p( 3.63) C 6 [core]2S( 1.21)2p( 3.63) H 7 1S( 0.70) H 8 1S( 0.72) H 9 1S( 0.70) H 10 1S( 0.72) H 11 1S( 0.70) H 12 1S( 0.70) S 13 [core]3S( 1.55)3p( 3.49)3d( 0.03)4p( 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 41.83522 0.16478 8 12 0 1 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 15.99722 ( 99.983% of 16) Valence Lewis 25.83800 ( 99.377% of 26) ================== ============================ Total Lewis 41.83522 ( 99.608% of 42) ----------------------------------------------------- Valence non-Lewis 0.12488 ( 0.297% of 42) Rydberg non-Lewis 0.03990 ( 0.095% of 42) ================== ============================ Total non-Lewis 0.16478 ( 0.392% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98721) BD ( 1) C 1 - H 2 ( 64.83%) 0.8051* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.7069 -0.0052 -0.4000 -0.0136 -0.2731 0.0079 0.0098 0.0144 -0.0044 -0.0115 0.0059 ( 35.17%) 0.5931* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0171 0.0142 0.0058 2. (1.98721) BD ( 1) C 1 - H 3 ( 64.83%) 0.8051* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.7069 -0.0052 0.4000 0.0136 0.2731 -0.0079 0.0098 0.0144 0.0044 0.0115 -0.0059 ( 35.17%) 0.5931* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0171 -0.0142 -0.0058 3. (1.99412) BD ( 1) C 1 - H 4 ( 64.23%) 0.8014* C 1 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5220 0.0018 -0.0010 0.0000 0.0000 0.0938 -0.0202 0.8473 0.0075 0.0000 0.0000 -0.0089 0.0023 -0.0193 ( 35.77%) 0.5981* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0000 0.0019 -0.0226 4. (1.98631) BD ( 1) C 1 - S 13 ( 48.67%) 0.6976* C 1 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 0.0000 0.0000 0.8181 -0.0064 -0.3635 -0.0098 0.0000 0.0000 0.0240 0.0265 0.0096 ( 51.33%) 0.7165* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0076 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.8118 0.0357 0.0000 0.4039 0.0260 0.0000 0.0000 0.0620 0.0495 0.0051 5. (1.98721) BD ( 1) C 5 - H 7 ( 64.83%) 0.8051* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.0070 0.0144 -0.8122 -0.0023 0.2731 -0.0079 0.0050 -0.0034 -0.0146 -0.0143 -0.0059 ( 35.17%) 0.5931* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0037 0.0219 -0.0058 6. (1.99412) BD ( 1) C 5 - H 8 ( 64.23%) 0.8014* C 5 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5220 0.0018 -0.0010 0.0812 -0.0175 -0.0469 0.0101 0.8473 0.0075 0.0020 -0.0077 0.0044 -0.0012 -0.0193 ( 35.77%) 0.5981* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0016 -0.0009 -0.0226 7. (1.98721) BD ( 1) C 5 - H 9 ( 64.83%) 0.8051* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.6998 0.0092 0.4122 -0.0113 0.2731 -0.0079 0.0148 0.0110 0.0103 0.0028 -0.0059 ( 35.17%) 0.5931* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0209 -0.0078 -0.0058 8. (1.98631) BD ( 1) C 5 - S 13 ( 48.67%) 0.6976* C 5 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 0.7085 -0.0055 -0.4091 0.0032 -0.3635 -0.0098 0.0230 0.0208 -0.0120 -0.0133 0.0096 ( 51.33%) 0.7165* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0076 -0.0012 0.0000 -0.7031 0.0309 0.0000 0.4059 -0.0179 0.0000 0.4039 0.0260 0.0428 0.0537 -0.0310 -0.0247 0.0051 9. (1.99412) BD ( 1) C 6 - H 10 ( 64.23%) 0.8014* C 6 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5220 0.0018 -0.0010 -0.0812 0.0175 -0.0469 0.0101 0.8473 0.0075 -0.0020 0.0077 0.0044 -0.0012 -0.0193 ( 35.77%) 0.5981* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 -0.0016 -0.0009 -0.0226 10. (1.98721) BD ( 1) C 6 - H 11 ( 64.83%) 0.8051* C 6 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.0070 -0.0144 -0.8122 -0.0023 0.2731 -0.0079 -0.0050 0.0034 -0.0146 -0.0143 -0.0059 ( 35.17%) 0.5931* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0037 0.0219 -0.0058 11. (1.98721) BD ( 1) C 6 - H 12 ( 64.83%) 0.8051* C 6 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.6998 -0.0092 0.4122 -0.0113 0.2731 -0.0079 -0.0148 -0.0110 0.0103 0.0028 -0.0059 ( 35.17%) 0.5931* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0209 -0.0078 -0.0058 12. (1.98631) BD ( 1) C 6 - S 13 ( 48.67%) 0.6976* C 6 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 0.7085 -0.0055 0.4091 -0.0032 0.3635 0.0098 0.0230 0.0208 0.0120 0.0133 -0.0096 ( 51.33%) 0.7165* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 0.0001 0.4117 -0.0076 0.0012 0.0000 -0.7031 0.0309 0.0000 -0.4059 0.0179 0.0000 -0.4039 -0.0260 0.0428 0.0537 0.0310 0.0247 -0.0051 13. (1.99942) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99942) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR ( 1) S 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99923) CR ( 2) S 13 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99989) CR ( 3) S 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99989) CR ( 4) S 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99993) CR ( 5) S 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.97342) LP ( 1) S 13 s( 49.14%)p 1.03( 50.85%)d 0.00( 0.01%) 0.0000 -0.0002 0.7010 0.0057 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7122 0.0364 0.0000 0.0000 0.0000 0.0000 -0.0101 22. (0.00237) RY*( 1) C 1 s( 47.71%)p 0.90( 42.79%)d 0.20( 9.50%) 0.0000 -0.0165 0.6898 0.0328 0.0000 0.0000 0.0170 0.6398 0.0019 0.1352 0.0000 0.0000 -0.2532 -0.0431 0.1705 23. (0.00088) RY*( 2) C 1 s( 0.00%)p 1.00( 80.70%)d 0.24( 19.30%) 0.0000 0.0000 0.0000 0.0000 0.0111 0.8983 0.0000 0.0000 0.0000 0.0000 -0.4325 0.0774 0.0000 0.0000 0.0000 24. (0.00042) RY*( 3) C 1 s( 5.59%)p14.42( 80.64%)d 2.46( 13.77%) 0.0000 0.0143 0.2069 0.1136 0.0000 0.0000 0.0166 -0.2713 -0.0117 0.8558 0.0000 0.0000 0.1822 -0.1490 -0.2869 25. (0.00013) RY*( 4) C 1 s( 0.90%)p28.10( 25.28%)d82.04( 73.82%) 0.0000 -0.0133 -0.0276 0.0898 0.0000 0.0000 -0.0195 0.4714 0.0026 -0.1739 0.0000 0.0000 0.6918 -0.0038 -0.5095 26. (0.00005) RY*( 5) C 1 s( 16.50%)p 1.75( 28.86%)d 3.31( 54.64%) 27. (0.00002) RY*( 6) C 1 s( 0.00%)p 1.00( 17.90%)d 4.59( 82.10%) 28. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 1.47%)d67.15( 98.53%) 29. (0.00000) RY*( 8) C 1 s( 97.97%)p 0.01( 0.88%)d 0.01( 1.15%) 30. (0.00000) RY*( 9) C 1 s( 23.36%)p 0.64( 14.91%)d 2.64( 61.72%) 31. (0.00001) RY*(10) C 1 s( 8.02%)p 0.85( 6.81%)d10.63( 85.18%) 32. (0.00060) RY*( 1) H 2 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.0436 -0.1385 0.1417 33. (0.00005) RY*( 2) H 2 s( 3.21%)p30.13( 96.79%) 34. (0.00004) RY*( 3) H 2 s( 0.82%)p99.99( 99.18%) 35. (0.00001) RY*( 4) H 2 s( 0.13%)p99.99( 99.87%) 36. (0.00060) RY*( 1) H 3 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.0436 -0.1385 0.1417 37. (0.00005) RY*( 2) H 3 s( 3.21%)p30.13( 96.79%) 38. (0.00004) RY*( 3) H 3 s( 0.82%)p99.99( 99.18%) 39. (0.00001) RY*( 4) H 3 s( 0.13%)p99.99( 99.87%) 40. (0.00145) RY*( 1) H 4 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 0.0000 -0.1413 -0.0014 41. (0.00005) RY*( 2) H 4 s( 1.94%)p50.43( 98.06%) 42. (0.00003) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 44. (0.00237) RY*( 1) C 5 s( 47.71%)p 0.90( 42.79%)d 0.20( 9.50%) 0.0000 -0.0165 0.6898 0.0328 0.0147 0.5540 -0.0085 -0.3199 0.0019 0.1352 -0.0374 -0.2193 0.1266 0.0216 0.1705 45. (0.00088) RY*( 2) C 5 s( 0.00%)p 1.00( 80.70%)d 0.24( 19.30%) 0.0000 0.0000 0.0000 0.0000 0.0055 0.4491 0.0096 0.7779 0.0000 0.0000 -0.2162 0.0387 0.0670 -0.3745 0.0000 46. (0.00042) RY*( 3) C 5 s( 5.59%)p14.42( 80.64%)d 2.46( 13.77%) 0.0000 0.0143 0.2069 0.1136 0.0144 -0.2349 -0.0083 0.1356 -0.0117 0.8558 -0.1290 0.1578 -0.0911 0.0745 -0.2869 47. (0.00013) RY*( 4) C 5 s( 0.90%)p28.10( 25.28%)d82.04( 73.82%) 0.0000 -0.0133 -0.0276 0.0898 -0.0169 0.4082 0.0098 -0.2357 0.0026 -0.1739 -0.0033 0.5991 -0.3459 0.0019 -0.5095 48. (0.00005) RY*( 5) C 5 s( 16.50%)p 1.75( 28.86%)d 3.31( 54.64%) 49. (0.00001) RY*( 6) C 5 s( 8.31%)p 1.09( 9.03%)d 9.94( 82.65%) 50. (0.00001) RY*( 7) C 5 s( 2.16%)p 7.41( 16.01%)d37.86( 81.83%) 51. (0.00000) RY*( 8) C 5 s( 1.57%)p 0.96( 1.51%)d61.78( 96.92%) 52. (0.00000) RY*( 9) C 5 s( 97.96%)p 0.01( 0.87%)d 0.01( 1.18%) 53. (0.00001) RY*(10) C 5 s( 19.35%)p 0.75( 14.55%)d 3.42( 66.10%) 54. (0.00237) RY*( 1) C 6 s( 47.71%)p 0.90( 42.79%)d 0.20( 9.50%) 0.0000 -0.0165 0.6898 0.0328 -0.0147 -0.5540 -0.0085 -0.3199 0.0019 0.1352 0.0374 0.2193 0.1266 0.0216 0.1705 55. (0.00088) RY*( 2) C 6 s( 0.00%)p 1.00( 80.70%)d 0.24( 19.30%) 0.0000 0.0000 0.0000 0.0000 -0.0055 -0.4491 0.0096 0.7779 0.0000 0.0000 0.2162 -0.0387 0.0670 -0.3745 0.0000 56. (0.00042) RY*( 3) C 6 s( 5.59%)p14.42( 80.64%)d 2.46( 13.77%) 0.0000 0.0143 0.2069 0.1136 -0.0144 0.2349 -0.0083 0.1356 -0.0117 0.8558 0.1290 -0.1578 -0.0911 0.0745 -0.2869 57. (0.00013) RY*( 4) C 6 s( 0.90%)p28.10( 25.28%)d82.04( 73.82%) 0.0000 -0.0133 -0.0276 0.0898 0.0169 -0.4082 0.0098 -0.2357 0.0026 -0.1739 0.0033 -0.5991 -0.3459 0.0019 -0.5095 58. (0.00005) RY*( 5) C 6 s( 16.50%)p 1.75( 28.86%)d 3.31( 54.64%) 59. (0.00001) RY*( 6) C 6 s( 8.31%)p 1.09( 9.03%)d 9.94( 82.65%) 60. (0.00001) RY*( 7) C 6 s( 2.16%)p 7.41( 16.01%)d37.86( 81.83%) 61. (0.00000) RY*( 8) C 6 s( 1.57%)p 0.96( 1.51%)d61.78( 96.92%) 62. (0.00000) RY*( 9) C 6 s( 97.96%)p 0.01( 0.87%)d 0.01( 1.18%) 63. (0.00001) RY*(10) C 6 s( 19.35%)p 0.75( 14.55%)d 3.42( 66.10%) 64. (0.00060) RY*( 1) H 7 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.1417 0.0315 0.1417 65. (0.00005) RY*( 2) H 7 s( 3.21%)p30.13( 96.79%) 66. (0.00004) RY*( 3) H 7 s( 0.82%)p99.99( 99.18%) 67. (0.00001) RY*( 4) H 7 s( 0.13%)p99.99( 99.87%) 68. (0.00145) RY*( 1) H 8 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 -0.1224 0.0707 -0.0014 69. (0.00005) RY*( 2) H 8 s( 1.48%)p66.64( 98.52%) 70. (0.00004) RY*( 3) H 8 s( 0.47%)p99.99( 99.53%) 71. (0.00000) RY*( 4) H 8 s( 0.10%)p99.99( 99.90%) 72. (0.00060) RY*( 1) H 9 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.0982 0.1070 0.1417 73. (0.00005) RY*( 2) H 9 s( 1.39%)p70.75( 98.61%) 74. (0.00004) RY*( 3) H 9 s( 2.64%)p36.82( 97.36%) 75. (0.00001) RY*( 4) H 9 s( 0.13%)p99.99( 99.87%) 76. (0.00145) RY*( 1) H 10 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 0.1224 0.0707 -0.0014 77. (0.00005) RY*( 2) H 10 s( 1.48%)p66.64( 98.52%) 78. (0.00004) RY*( 3) H 10 s( 0.47%)p99.99( 99.53%) 79. (0.00000) RY*( 4) H 10 s( 0.10%)p99.99( 99.90%) 80. (0.00060) RY*( 1) H 11 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.1417 0.0315 0.1417 81. (0.00005) RY*( 2) H 11 s( 3.21%)p30.13( 96.79%) 82. (0.00004) RY*( 3) H 11 s( 0.82%)p99.99( 99.18%) 83. (0.00001) RY*( 4) H 11 s( 0.13%)p99.99( 99.87%) 84. (0.00060) RY*( 1) H 12 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.0982 0.1070 0.1417 85. (0.00005) RY*( 2) H 12 s( 1.39%)p70.75( 98.61%) 86. (0.00004) RY*( 3) H 12 s( 2.64%)p36.82( 97.36%) 87. (0.00001) RY*( 4) H 12 s( 0.13%)p99.99( 99.87%) 88. (0.00672) RY*( 1) S 13 s( 23.80%)p 1.43( 34.11%)d 1.77( 42.09%) 0.0000 0.0000 0.0151 0.4876 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0394 0.5827 0.0000 0.0000 0.0000 0.0000 0.6488 89. (0.00450) RY*( 2) S 13 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0468 0.0734 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9746 -0.2065 0.0000 0.0000 0.0000 90. (0.00450) RY*( 3) S 13 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0468 0.0734 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2065 0.9746 0.0000 91. (0.00137) RY*( 4) S 13 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0848 -0.0492 0.0000 0.0000 0.0000 0.0000 0.0000 0.9736 0.2059 0.0000 92. (0.00137) RY*( 5) S 13 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0848 -0.0492 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2059 0.9736 0.0000 0.0000 0.0000 93. (0.00075) RY*( 6) S 13 s( 70.44%)p 0.38( 26.88%)d 0.04( 2.68%) 0.0000 0.0000 -0.0012 0.8381 0.0453 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0186 -0.5182 0.0000 0.0000 0.0000 0.0000 -0.1636 94. (0.00012) RY*( 7) S 13 s( 0.00%)p 1.00( 99.23%)d 0.01( 0.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0445 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0600 -0.0644 0.0000 95. (0.00012) RY*( 8) S 13 s( 0.00%)p 1.00( 99.23%)d 0.01( 0.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0445 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0644 0.0600 0.0000 0.0000 0.0000 96. (0.00000) RY*( 9) S 13 s( 99.95%)p 0.00( 0.05%)d 0.00( 0.00%) 97. (0.00000) RY*(10) S 13 s( 5.81%)p 6.71( 38.98%)d 9.50( 55.21%) 98. (0.00461) BD*( 1) C 1 - H 2 ( 35.17%) 0.5931* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.7069 0.0052 0.4000 0.0136 0.2731 -0.0079 -0.0098 -0.0144 0.0044 0.0115 -0.0059 ( 64.83%) -0.8051* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0171 -0.0142 -0.0058 99. (0.00461) BD*( 1) C 1 - H 3 ( 35.17%) 0.5931* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 -0.7069 0.0052 -0.4000 -0.0136 -0.2731 0.0079 -0.0098 -0.0144 -0.0044 -0.0115 0.0059 ( 64.83%) -0.8051* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0171 0.0142 0.0058 100. (0.01011) BD*( 1) C 1 - H 4 ( 35.77%) 0.5981* C 1 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5220 -0.0018 0.0010 0.0000 0.0000 -0.0938 0.0202 -0.8473 -0.0075 0.0000 0.0000 0.0089 -0.0023 0.0193 ( 64.23%) -0.8014* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0000 -0.0019 0.0226 101. (0.02231) BD*( 1) C 1 - S 13 ( 51.33%) 0.7165* C 1 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 0.0000 0.0000 0.8181 -0.0064 -0.3635 -0.0098 0.0000 0.0000 0.0240 0.0265 0.0096 ( 48.67%) -0.6976* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0076 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.8118 0.0357 0.0000 0.4039 0.0260 0.0000 0.0000 0.0620 0.0495 0.0051 102. (0.00461) BD*( 1) C 5 - H 7 ( 35.17%) 0.5931* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.0070 -0.0144 0.8122 0.0023 -0.2731 0.0079 -0.0050 0.0034 0.0146 0.0143 0.0059 ( 64.83%) -0.8051* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0037 -0.0219 0.0058 103. (0.01011) BD*( 1) C 5 - H 8 ( 35.77%) 0.5981* C 5 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5220 -0.0018 0.0010 -0.0812 0.0175 0.0469 -0.0101 -0.8473 -0.0075 -0.0020 0.0077 -0.0044 0.0012 0.0193 ( 64.23%) -0.8014* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 -0.0016 0.0009 0.0226 104. (0.00461) BD*( 1) C 5 - H 9 ( 35.17%) 0.5931* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 -0.6998 -0.0092 -0.4122 0.0113 -0.2731 0.0079 -0.0148 -0.0110 -0.0103 -0.0028 0.0059 ( 64.83%) -0.8051* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0209 0.0078 0.0058 105. (0.02231) BD*( 1) C 5 - S 13 ( 51.33%) 0.7165* C 5 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 0.7085 -0.0055 -0.4091 0.0032 -0.3635 -0.0098 0.0230 0.0208 -0.0120 -0.0133 0.0096 ( 48.67%) -0.6976* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0076 -0.0012 0.0000 -0.7031 0.0309 0.0000 0.4059 -0.0179 0.0000 0.4039 0.0260 0.0428 0.0537 -0.0310 -0.0247 0.0051 106. (0.01011) BD*( 1) C 6 - H 10 ( 35.77%) 0.5981* C 6 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5220 -0.0018 0.0010 0.0812 -0.0175 0.0469 -0.0101 -0.8473 -0.0075 0.0020 -0.0077 -0.0044 0.0012 0.0193 ( 64.23%) -0.8014* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0016 0.0009 0.0226 107. (0.00461) BD*( 1) C 6 - H 11 ( 35.17%) 0.5931* C 6 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 -0.0070 0.0144 0.8122 0.0023 -0.2731 0.0079 0.0050 -0.0034 0.0146 0.0143 0.0059 ( 64.83%) -0.8051* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0037 -0.0219 0.0058 108. (0.00461) BD*( 1) C 6 - H 12 ( 35.17%) 0.5931* C 6 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.6998 0.0092 -0.4122 0.0113 -0.2731 0.0079 0.0148 0.0110 -0.0103 -0.0028 0.0059 ( 64.83%) -0.8051* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0209 0.0078 0.0058 109. (0.02231) BD*( 1) C 6 - S 13 ( 51.33%) 0.7165* C 6 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 0.7085 -0.0055 0.4091 -0.0032 0.3635 0.0098 0.0230 0.0208 0.0120 0.0133 -0.0096 ( 48.67%) -0.6976* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 0.0001 0.4117 -0.0076 0.0012 0.0000 -0.7031 0.0309 0.0000 -0.4059 0.0179 0.0000 -0.4039 -0.0260 0.0428 0.0537 0.0310 0.0247 -0.0051 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 ======================================================================================== 4. BD ( 1) C 1 - S 13 64.4 270.0 -- -- -- 119.0 90.0 3.4 8. BD ( 1) C 5 - S 13 64.4 150.0 -- -- -- 119.0 330.0 3.4 12. BD ( 1) C 6 - S 13 64.4 30.0 -- -- -- 119.0 210.0 3.4 21. LP ( 1) S 13 -- -- 0.0 0.0 -- -- -- -- 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 - H 2 / 89. RY*( 2) S 13 0.59 1.43 0.026 1. BD ( 1) C 1 - H 2 /105. BD*( 1) C 5 - S 13 1.86 0.66 0.031 2. BD ( 1) C 1 - H 3 / 89. RY*( 2) S 13 0.59 1.43 0.026 2. BD ( 1) C 1 - H 3 /109. BD*( 1) C 6 - S 13 1.86 0.66 0.031 4. BD ( 1) C 1 - S 13 /102. BD*( 1) C 5 - H 7 1.21 1.10 0.033 4. BD ( 1) C 1 - S 13 /105. BD*( 1) C 5 - S 13 0.54 0.76 0.018 4. BD ( 1) C 1 - S 13 /107. BD*( 1) C 6 - H 11 1.21 1.10 0.033 4. BD ( 1) C 1 - S 13 /109. BD*( 1) C 6 - S 13 0.54 0.76 0.018 5. BD ( 1) C 5 - H 7 /101. BD*( 1) C 1 - S 13 1.86 0.66 0.031 7. BD ( 1) C 5 - H 9 / 90. RY*( 3) S 13 0.64 1.43 0.027 7. BD ( 1) C 5 - H 9 /109. BD*( 1) C 6 - S 13 1.86 0.66 0.031 8. BD ( 1) C 5 - S 13 / 98. BD*( 1) C 1 - H 2 1.21 1.10 0.033 8. BD ( 1) C 5 - S 13 /101. BD*( 1) C 1 - S 13 0.54 0.76 0.018 8. BD ( 1) C 5 - S 13 /108. BD*( 1) C 6 - H 12 1.21 1.10 0.033 8. BD ( 1) C 5 - S 13 /109. BD*( 1) C 6 - S 13 0.54 0.76 0.018 10. BD ( 1) C 6 - H 11 /101. BD*( 1) C 1 - S 13 1.86 0.66 0.031 11. BD ( 1) C 6 - H 12 / 90. RY*( 3) S 13 0.64 1.43 0.027 11. BD ( 1) C 6 - H 12 /105. BD*( 1) C 5 - S 13 1.86 0.66 0.031 12. BD ( 1) C 6 - S 13 / 99. BD*( 1) C 1 - H 3 1.21 1.10 0.033 12. BD ( 1) C 6 - S 13 /101. BD*( 1) C 1 - S 13 0.54 0.76 0.018 12. BD ( 1) C 6 - S 13 /104. BD*( 1) C 5 - H 9 1.21 1.10 0.033 12. BD ( 1) C 6 - S 13 /105. BD*( 1) C 5 - S 13 0.54 0.76 0.018 13. CR ( 1) C 1 / 32. RY*( 1) H 2 0.63 10.82 0.074 13. CR ( 1) C 1 / 36. RY*( 1) H 3 0.63 10.82 0.074 13. CR ( 1) C 1 / 40. RY*( 1) H 4 0.61 10.79 0.073 13. CR ( 1) C 1 /101. BD*( 1) C 1 - S 13 0.93 10.24 0.087 14. CR ( 1) C 5 / 64. RY*( 1) H 7 0.63 10.82 0.074 14. CR ( 1) C 5 / 68. RY*( 1) H 8 0.61 10.79 0.073 14. CR ( 1) C 5 / 72. RY*( 1) H 9 0.63 10.82 0.074 14. CR ( 1) C 5 /105. BD*( 1) C 5 - S 13 0.93 10.24 0.087 15. CR ( 1) C 6 / 76. RY*( 1) H 10 0.61 10.79 0.073 15. CR ( 1) C 6 / 80. RY*( 1) H 11 0.63 10.82 0.074 15. CR ( 1) C 6 / 84. RY*( 1) H 12 0.63 10.82 0.074 15. CR ( 1) C 6 /109. BD*( 1) C 6 - S 13 0.93 10.24 0.087 21. LP ( 1) S 13 /100. BD*( 1) C 1 - H 4 2.32 1.02 0.043 21. LP ( 1) S 13 /103. BD*( 1) C 5 - H 8 2.32 1.02 0.043 21. LP ( 1) S 13 /106. BD*( 1) C 6 - H 10 2.32 1.02 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H9S) 1. BD ( 1) C 1 - H 2 1.98721 -0.72255 105(v),89(v) 2. BD ( 1) C 1 - H 3 1.98721 -0.72255 109(v),89(v) 3. BD ( 1) C 1 - H 4 1.99412 -0.72709 4. BD ( 1) C 1 - S 13 1.98631 -0.83005 102(v),107(v),105(g),109(g) 5. BD ( 1) C 5 - H 7 1.98721 -0.72255 101(v) 6. BD ( 1) C 5 - H 8 1.99412 -0.72709 7. BD ( 1) C 5 - H 9 1.98721 -0.72255 109(v),90(v) 8. BD ( 1) C 5 - S 13 1.98631 -0.83005 98(v),108(v),101(g),109(g) 9. BD ( 1) C 6 - H 10 1.99412 -0.72709 10. BD ( 1) C 6 - H 11 1.98721 -0.72255 101(v) 11. BD ( 1) C 6 - H 12 1.98721 -0.72255 105(v),90(v) 12. BD ( 1) C 6 - S 13 1.98631 -0.83005 99(v),104(v),101(g),105(g) 13. CR ( 1) C 1 1.99942 -10.30644 101(g),32(v),36(v),40(v) 14. CR ( 1) C 5 1.99942 -10.30644 105(g),64(v),72(v),68(v) 15. CR ( 1) C 6 1.99942 -10.30644 109(g),80(v),84(v),76(v) 16. CR ( 1) S 13 2.00000 -88.28725 17. CR ( 2) S 13 1.99923 -8.86853 18. CR ( 3) S 13 1.99989 -6.18071 19. CR ( 4) S 13 1.99989 -6.18071 20. CR ( 5) S 13 1.99993 -6.17626 21. LP ( 1) S 13 1.97342 -0.75309 100(v),103(v),106(v) 22. RY*( 1) C 1 0.00237 0.91167 23. RY*( 2) C 1 0.00088 0.76703 24. RY*( 3) C 1 0.00042 0.69078 25. RY*( 4) C 1 0.00013 1.53341 26. RY*( 5) C 1 0.00005 1.37087 27. RY*( 6) C 1 0.00002 1.56573 28. RY*( 7) C 1 0.00000 2.13828 29. RY*( 8) C 1 0.00000 3.99272 30. RY*( 9) C 1 0.00000 1.52145 31. RY*( 10) C 1 0.00001 1.84217 32. RY*( 1) H 2 0.00060 0.51085 33. RY*( 2) H 2 0.00005 2.07659 34. RY*( 3) H 2 0.00004 2.09435 35. RY*( 4) H 2 0.00001 2.76137 36. RY*( 1) H 3 0.00060 0.51085 37. RY*( 2) H 3 0.00005 2.07659 38. RY*( 3) H 3 0.00004 2.09435 39. RY*( 4) H 3 0.00001 2.76137 40. RY*( 1) H 4 0.00145 0.48436 41. RY*( 2) H 4 0.00005 2.09400 42. RY*( 3) H 4 0.00003 2.11424 43. RY*( 4) H 4 0.00000 2.74954 44. RY*( 1) C 5 0.00237 0.91167 45. RY*( 2) C 5 0.00088 0.76703 46. RY*( 3) C 5 0.00042 0.69078 47. RY*( 4) C 5 0.00013 1.53341 48. RY*( 5) C 5 0.00005 1.37087 49. RY*( 6) C 5 0.00001 1.78662 50. RY*( 7) C 5 0.00001 1.76779 51. RY*( 8) C 5 0.00000 1.94116 52. RY*( 9) C 5 0.00000 3.99305 53. RY*( 10) C 5 0.00001 1.57174 54. RY*( 1) C 6 0.00237 0.91167 55. RY*( 2) C 6 0.00088 0.76703 56. RY*( 3) C 6 0.00042 0.69078 57. RY*( 4) C 6 0.00013 1.53341 58. RY*( 5) C 6 0.00005 1.37087 59. RY*( 6) C 6 0.00001 1.78662 60. RY*( 7) C 6 0.00001 1.76779 61. RY*( 8) C 6 0.00000 1.94116 62. RY*( 9) C 6 0.00000 3.99305 63. RY*( 10) C 6 0.00001 1.57174 64. RY*( 1) H 7 0.00060 0.51085 65. RY*( 2) H 7 0.00005 2.07659 66. RY*( 3) H 7 0.00004 2.09435 67. RY*( 4) H 7 0.00001 2.76137 68. RY*( 1) H 8 0.00145 0.48436 69. RY*( 2) H 8 0.00005 2.09885 70. RY*( 3) H 8 0.00004 2.10939 71. RY*( 4) H 8 0.00000 2.74954 72. RY*( 1) H 9 0.00060 0.51085 73. RY*( 2) H 9 0.00005 2.11302 74. RY*( 3) H 9 0.00004 2.05791 75. RY*( 4) H 9 0.00001 2.76137 76. RY*( 1) H 10 0.00145 0.48436 77. RY*( 2) H 10 0.00005 2.09885 78. RY*( 3) H 10 0.00004 2.10939 79. RY*( 4) H 10 0.00000 2.74954 80. RY*( 1) H 11 0.00060 0.51085 81. RY*( 2) H 11 0.00005 2.07659 82. RY*( 3) H 11 0.00004 2.09435 83. RY*( 4) H 11 0.00001 2.76137 84. RY*( 1) H 12 0.00060 0.51085 85. RY*( 2) H 12 0.00005 2.11302 86. RY*( 3) H 12 0.00004 2.05791 87. RY*( 4) H 12 0.00001 2.76137 88. RY*( 1) S 13 0.00672 0.32858 89. RY*( 2) S 13 0.00450 0.70722 90. RY*( 3) S 13 0.00450 0.70722 91. RY*( 4) S 13 0.00137 0.78726 92. RY*( 5) S 13 0.00137 0.78726 93. RY*( 6) S 13 0.00075 0.66089 94. RY*( 7) S 13 0.00012 0.18382 95. RY*( 8) S 13 0.00012 0.18382 96. RY*( 9) S 13 0.00000 3.66841 97. RY*( 10) S 13 0.00000 0.56721 98. BD*( 1) C 1 - H 2 0.00461 0.26955 99. BD*( 1) C 1 - H 3 0.00461 0.26955 100. BD*( 1) C 1 - H 4 0.01011 0.26313 101. BD*( 1) C 1 - S 13 0.02231 -0.06536 102. BD*( 1) C 5 - H 7 0.00461 0.26955 103. BD*( 1) C 5 - H 8 0.01011 0.26313 104. BD*( 1) C 5 - H 9 0.00461 0.26955 105. BD*( 1) C 5 - S 13 0.02231 -0.06536 106. BD*( 1) C 6 - H 10 0.01011 0.26313 107. BD*( 1) C 6 - H 11 0.00461 0.26955 108. BD*( 1) C 6 - H 12 0.00461 0.26955 109. BD*( 1) C 6 - S 13 0.02231 -0.06536 ------------------------------- Total Lewis 41.83522 ( 99.6077%) Valence non-Lewis 0.12488 ( 0.2973%) Rydberg non-Lewis 0.03990 ( 0.0950%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-135|SP|RB3LYP|6-31G(d,p)|C3H9S1(1+)|KK2311| 19-Nov-2013|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity int =ultrafine scf=conver=9||KK_S_MOs||1,1|C,0,0.,1.64414212,-0.26546402|H ,0,-0.89106707,2.16970417,0.08287301|H,0,0.89106707,2.16970417,0.08287 301|H,0,0.,1.54883312,-1.3526841|C,0,1.42386887,-0.8220711,-0.26546402 |C,0,-1.42386887,-0.8220711,-0.26546402|H,0,1.43348541,-1.85653884,0.0 8287301|H,0,1.34132885,-0.77441659,-1.3526841|H,0,2.32455248,-0.313165 4,0.08287301|H,0,-1.34132885,-0.77441659,-1.3526841|H,0,-1.43348541,-1 .85653884,0.08287301|H,0,-2.32455248,-0.3131654,0.08287301|S,0,0.,-0.0 0000002,0.52119804||Version=EM64W-G09RevD.01|State=1-A1|HF=-517.683273 |RMSD=2.680e-010|Dipole=0.,0.,-0.3796942|Quadrupole=1.9198231,1.919823 1,-3.8396463,0.,0.,0.|PG=C03V [C3(S1),3SGV(C1H1),X(H6)]||@ THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 15:59:19 2013.