Entering Gaussian System, Link 0=g03 Input=a0004.gjf Output=a0004.log Initial command: l1.exe .\gxx.inp a0004.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3036. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 12-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ---------------------------- Chloral hydrate(Cl3CCH(OH)2) ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.07654 0.01678 -1.34866 C 0.1437 0.00494 0.21341 H 1.11337 -0.00076 -1.70563 Cl 0.97077 1.47997 0.80506 Cl 1.06382 -1.44468 0.73696 Cl -1.52898 -0.07235 0.88816 O -0.60119 1.18402 -1.71041 H -0.60995 1.21453 -2.68073 O -0.52055 -1.13124 -1.85964 H -1.44631 -1.13633 -1.55476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076538 0.016782 -1.348659 2 6 0 0.143701 0.004936 0.213408 3 1 0 1.113367 -0.000758 -1.705633 4 17 0 0.970774 1.479970 0.805058 5 17 0 1.063818 -1.444676 0.736960 6 17 0 -1.528982 -0.072354 0.888161 7 8 0 -0.601192 1.184025 -1.710409 8 1 0 -0.609953 1.214535 -2.680726 9 8 0 -0.520548 -1.131241 -1.859643 10 1 0 -1.446307 -1.136333 -1.554764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563555 0.000000 3 H 1.096700 2.150117 0.000000 4 Cl 2.753011 1.791598 2.918297 0.000000 5 Cl 2.731371 1.795020 2.837890 2.926918 0.000000 6 Cl 2.754815 1.805307 3.703363 2.943704 2.937472 7 O 1.397368 2.376171 2.084093 2.980979 3.958781 8 H 1.918407 3.226010 2.323268 3.836645 4.642574 9 O 1.391249 2.455538 1.992835 4.017847 3.057909 10 H 1.921252 2.637622 2.804322 4.272713 3.412888 6 7 8 9 10 6 Cl 0.000000 7 O 3.031806 0.000000 8 H 3.903544 0.970836 0.000000 9 O 3.112653 2.321471 2.486933 0.000000 10 H 2.665852 2.474369 2.737491 0.974682 0.000000 Stoichiometry C2H3Cl3O2 Framework group C1[X(C2H3Cl3O2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.130931 0.024128 -0.738535 2 6 0 0.256657 0.003688 -0.018196 3 1 0 -0.923685 0.007976 -1.815355 4 17 0 1.189218 1.475005 -0.436979 5 17 0 1.161872 -1.449275 -0.558179 6 17 0 0.007484 -0.076380 1.768039 7 8 0 -1.776481 1.193706 -0.328672 8 1 0 -2.621872 1.229537 -0.804649 9 8 0 -1.877286 -1.120751 -0.478189 10 1 0 -2.074445 -1.127005 0.476324 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4943672 1.3500618 1.1834107 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -2.137149050364 0.045595276070 -1.395629677408 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.137149050364 0.045595276070 -1.395629677408 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.137149050364 0.045595276070 -1.395629677408 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.137149050364 0.045595276070 -1.395629677408 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.485011107151 0.006968750861 -0.034386399156 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.485011107151 0.006968750861 -0.034386399156 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.485011107151 0.006968750861 -0.034386399156 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.485011107151 0.006968750861 -0.034386399156 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -1.745511311730 0.015071567192 -3.430523546752 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -1.745511311730 0.015071567192 -3.430523546752 0.1612777588D+00 0.1000000000D+01 Atom Cl4 Shell 11 S 6 bf 33 - 33 2.247297214579 2.787355505555 -0.825770781831 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl4 Shell 12 SP 6 bf 34 - 37 2.247297214579 2.787355505555 -0.825770781831 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl4 Shell 13 SP 3 bf 38 - 41 2.247297214579 2.787355505555 -0.825770781831 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl4 Shell 14 SP 1 bf 42 - 45 2.247297214579 2.787355505555 -0.825770781831 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl4 Shell 15 D 1 bf 46 - 51 2.247297214579 2.787355505555 -0.825770781831 0.7500000000D+00 0.1000000000D+01 Atom Cl5 Shell 16 S 6 bf 52 - 52 2.195620366780 -2.738732385121 -1.054806062546 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl5 Shell 17 SP 6 bf 53 - 56 2.195620366780 -2.738732385121 -1.054806062546 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl5 Shell 18 SP 3 bf 57 - 60 2.195620366780 -2.738732385121 -1.054806062546 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl5 Shell 19 SP 1 bf 61 - 64 2.195620366780 -2.738732385121 -1.054806062546 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl5 Shell 20 D 1 bf 65 - 70 2.195620366780 -2.738732385121 -1.054806062546 0.7500000000D+00 0.1000000000D+01 Atom Cl6 Shell 21 S 6 bf 71 - 71 0.014143522187 -0.144337290051 3.341108590623 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl6 Shell 22 SP 6 bf 72 - 75 0.014143522187 -0.144337290051 3.341108590623 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl6 Shell 23 SP 3 bf 76 - 79 0.014143522187 -0.144337290051 3.341108590623 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl6 Shell 24 SP 1 bf 80 - 83 0.014143522187 -0.144337290051 3.341108590623 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl6 Shell 25 D 1 bf 84 - 89 0.014143522187 -0.144337290051 3.341108590623 0.7500000000D+00 0.1000000000D+01 Atom O7 Shell 26 S 6 bf 90 - 90 -3.357062989764 2.255778060544 -0.621100745328 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O7 Shell 27 SP 3 bf 91 - 94 -3.357062989764 2.255778060544 -0.621100745328 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O7 Shell 28 SP 1 bf 95 - 98 -3.357062989764 2.255778060544 -0.621100745328 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 29 D 1 bf 99 - 104 -3.357062989764 2.255778060544 -0.621100745328 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 30 S 3 bf 105 - 105 -4.954619229486 2.323487809222 -1.520566400455 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 31 S 1 bf 106 - 106 -4.954619229486 2.323487809222 -1.520566400455 0.1612777588D+00 0.1000000000D+01 Atom O9 Shell 32 S 6 bf 107 - 107 -3.547555525954 -2.117912024679 -0.903646124023 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 33 SP 3 bf 108 - 111 -3.547555525954 -2.117912024679 -0.903646124023 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 34 SP 1 bf 112 - 115 -3.547555525954 -2.117912024679 -0.903646124023 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 35 D 1 bf 116 - 121 -3.547555525954 -2.117912024679 -0.903646124023 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 36 S 3 bf 122 - 122 -3.920132434057 -2.129730941434 0.900121675219 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 37 S 1 bf 123 - 123 -3.920132434057 -2.129730941434 0.900121675219 0.1612777588D+00 0.1000000000D+01 There are 123 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 123 basis functions, 280 primitive gaussians, 123 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 570.3257766081 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1609.01939555 A.U. after 14 cycles Convg = 0.5285D-08 -V/T = 2.0038 S**2 = 0.0000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 123 NOA= 41 NOB= 41 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 33 IRICut= 33 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 33 degrees of freedom in the 1st order CPHF. 30 vectors were produced by pass 0. AX will form 30 AO Fock derivatives at one time. 30 vectors were produced by pass 1. 30 vectors were produced by pass 2. 30 vectors were produced by pass 3. 30 vectors were produced by pass 4. 29 vectors were produced by pass 5. 9 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.23D-15 Conv= 1.00D-12. Inverted reduced A of dimension 191 with in-core refinement. Isotropic polarizability for W= 0.000000 58.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.57102-101.56800-101.56759 -19.18353 -19.18285 Alpha occ. eigenvalues -- -10.37709 -10.33048 -9.48777 -9.48480 -9.48434 Alpha occ. eigenvalues -- -7.25229 -7.24951 -7.24908 -7.24173 -7.24124 Alpha occ. eigenvalues -- -7.23852 -7.23827 -7.23809 -7.23777 -1.10191 Alpha occ. eigenvalues -- -1.02765 -0.94343 -0.84322 -0.84026 -0.73121 Alpha occ. eigenvalues -- -0.62134 -0.58262 -0.52102 -0.50660 -0.46968 Alpha occ. eigenvalues -- -0.45803 -0.44137 -0.37238 -0.35862 -0.35500 Alpha occ. eigenvalues -- -0.34331 -0.32890 -0.32744 -0.32337 -0.31011 Alpha occ. eigenvalues -- -0.29953 Alpha virt. eigenvalues -- -0.04224 -0.00402 0.00057 0.06678 0.08299 Alpha virt. eigenvalues -- 0.13219 0.15975 0.20582 0.23011 0.29864 Alpha virt. eigenvalues -- 0.36232 0.37026 0.40210 0.40809 0.42071 Alpha virt. eigenvalues -- 0.42752 0.47003 0.47918 0.49842 0.49993 Alpha virt. eigenvalues -- 0.50847 0.51497 0.53495 0.55622 0.58535 Alpha virt. eigenvalues -- 0.64178 0.65826 0.75309 0.77322 0.80218 Alpha virt. eigenvalues -- 0.81670 0.82966 0.83795 0.84542 0.84646 Alpha virt. eigenvalues -- 0.85355 0.86965 0.87977 0.88699 0.92234 Alpha virt. eigenvalues -- 0.94982 0.97974 0.99175 1.00928 1.04059 Alpha virt. eigenvalues -- 1.04817 1.06768 1.11401 1.16243 1.16853 Alpha virt. eigenvalues -- 1.24853 1.32825 1.40719 1.43915 1.48118 Alpha virt. eigenvalues -- 1.58616 1.68736 1.69365 1.74696 1.75477 Alpha virt. eigenvalues -- 1.78325 1.89002 1.89985 2.04587 2.06785 Alpha virt. eigenvalues -- 2.10907 2.14229 2.24858 2.33738 2.38840 Alpha virt. eigenvalues -- 2.52620 2.56142 2.63110 2.85020 2.88217 Alpha virt. eigenvalues -- 3.74600 3.78060 4.01996 4.26974 4.27320 Alpha virt. eigenvalues -- 4.29018 4.40575 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -101.57102-101.56800-101.56759 -19.18353 -19.18285 1 1 C 1S -0.00001 -0.00001 0.00000 0.00000 0.00001 2 2S -0.00002 0.00000 0.00001 0.00027 0.00030 3 2PX -0.00003 -0.00002 -0.00002 -0.00022 -0.00014 4 2PY 0.00000 0.00000 0.00000 -0.00031 0.00028 5 2PZ -0.00003 0.00000 0.00000 0.00004 0.00016 6 3S 0.00029 0.00009 0.00002 -0.00163 -0.00203 7 3PX -0.00005 -0.00003 -0.00004 0.00088 0.00011 8 3PY -0.00001 -0.00004 0.00002 0.00133 -0.00094 9 3PZ 0.00014 -0.00003 -0.00002 0.00025 -0.00066 10 4XX -0.00002 -0.00004 -0.00004 0.00008 0.00006 11 4YY -0.00001 -0.00002 -0.00002 0.00015 0.00016 12 4ZZ -0.00004 -0.00002 -0.00002 0.00000 0.00003 13 4XY 0.00000 0.00001 -0.00001 0.00006 -0.00006 14 4XZ -0.00001 0.00000 0.00000 0.00001 -0.00003 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00006 16 2 C 1S -0.00001 -0.00002 -0.00002 0.00001 -0.00001 17 2S 0.00003 0.00003 0.00002 0.00011 0.00000 18 2PX 0.00000 0.00003 0.00003 -0.00003 -0.00006 19 2PY -0.00001 -0.00004 0.00005 -0.00001 0.00006 20 2PZ 0.00006 -0.00002 -0.00002 0.00001 0.00001 21 3S 0.00010 0.00022 0.00025 -0.00028 0.00097 22 3PX 0.00006 0.00001 0.00000 0.00038 -0.00003 23 3PY 0.00001 -0.00003 0.00003 -0.00013 -0.00024 24 3PZ 0.00002 0.00002 0.00001 -0.00012 -0.00018 25 4XX -0.00004 -0.00004 -0.00004 -0.00004 -0.00006 26 4YY -0.00003 -0.00005 -0.00006 0.00002 -0.00004 27 4ZZ -0.00005 -0.00003 -0.00003 0.00002 -0.00001 28 4XY 0.00000 0.00001 -0.00002 -0.00001 0.00005 29 4XZ 0.00001 0.00001 0.00001 -0.00002 -0.00001 30 4YZ 0.00000 -0.00001 0.00001 0.00002 0.00000 31 3 H 1S 0.00000 0.00000 0.00001 0.00010 0.00002 32 2S 0.00003 -0.00008 -0.00006 0.00018 -0.00002 33 4 Cl 1S -0.00019 -0.00187 0.99600 0.00000 0.00000 34 2S 0.00000 -0.00003 0.01517 0.00002 0.00002 35 2PX 0.00000 0.00000 -0.00003 0.00000 0.00002 36 2PY 0.00000 0.00000 -0.00005 0.00000 -0.00001 37 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 38 3S 0.00004 0.00008 -0.02103 0.00004 0.00001 39 3PX 0.00001 0.00001 0.00004 -0.00003 -0.00013 40 3PY 0.00002 0.00002 0.00005 -0.00001 0.00004 41 3PZ -0.00001 0.00000 -0.00002 -0.00001 0.00002 42 4S -0.00010 -0.00008 0.00157 -0.00027 -0.00021 43 4PX 0.00002 -0.00001 -0.00001 0.00013 0.00024 44 4PY 0.00003 0.00005 -0.00002 0.00013 0.00000 45 4PZ -0.00005 0.00000 0.00001 0.00005 -0.00003 46 5XX -0.00001 -0.00002 0.00755 0.00002 0.00006 47 5YY -0.00001 -0.00005 0.00755 0.00003 0.00004 48 5ZZ -0.00002 -0.00002 0.00755 0.00005 0.00008 49 5XY -0.00001 0.00000 -0.00001 -0.00002 -0.00001 50 5XZ 0.00001 0.00000 0.00000 -0.00002 0.00000 51 5YZ 0.00002 0.00000 0.00000 -0.00001 0.00000 52 5 Cl 1S -0.00022 0.99600 0.00187 0.00000 0.00000 53 2S 0.00000 0.01517 0.00003 0.00001 0.00002 54 2PX 0.00000 -0.00003 0.00000 0.00002 0.00000 55 2PY 0.00000 0.00004 0.00000 0.00001 0.00000 56 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 57 3S 0.00004 -0.02103 0.00000 0.00000 0.00006 58 3PX 0.00001 0.00003 0.00001 -0.00010 0.00001 59 3PY -0.00001 -0.00005 -0.00002 -0.00003 -0.00002 60 3PZ -0.00001 -0.00002 0.00000 0.00001 -0.00001 61 4S -0.00009 0.00157 -0.00008 -0.00023 -0.00047 62 4PX 0.00001 -0.00001 -0.00001 0.00016 0.00019 63 4PY -0.00003 0.00002 -0.00005 -0.00004 -0.00021 64 4PZ -0.00005 0.00001 0.00000 -0.00008 -0.00005 65 5XX -0.00001 0.00755 0.00001 0.00006 0.00001 66 5YY -0.00001 0.00755 -0.00002 0.00003 0.00001 67 5ZZ -0.00002 0.00756 0.00001 0.00005 0.00004 68 5XY 0.00000 0.00001 0.00000 0.00000 0.00004 69 5XZ 0.00001 0.00000 0.00000 0.00001 0.00001 70 5YZ -0.00001 -0.00001 0.00000 -0.00002 -0.00001 71 6 Cl 1S 0.99600 0.00022 0.00019 0.00000 0.00000 72 2S 0.01517 0.00001 0.00001 -0.00002 0.00001 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00002 74 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 75 2PZ -0.00005 0.00000 0.00000 0.00000 0.00001 76 3S -0.02103 0.00004 0.00004 -0.00008 0.00000 77 3PX 0.00000 0.00000 0.00000 0.00003 -0.00009 78 3PY 0.00000 0.00000 0.00000 0.00001 0.00008 79 3PZ 0.00006 0.00002 0.00002 -0.00002 -0.00004 80 4S 0.00158 -0.00011 -0.00012 0.00037 -0.00014 81 4PX 0.00000 -0.00003 -0.00003 -0.00014 0.00011 82 4PY -0.00001 0.00003 -0.00004 -0.00004 -0.00010 83 4PZ -0.00003 0.00006 0.00006 -0.00018 0.00011 84 5XX 0.00755 0.00000 0.00000 -0.00003 0.00005 85 5YY 0.00756 0.00000 0.00000 -0.00004 0.00005 86 5ZZ 0.00754 -0.00002 -0.00002 0.00000 0.00003 87 5XY 0.00000 0.00000 -0.00001 0.00001 0.00001 88 5XZ 0.00000 0.00001 0.00001 0.00003 0.00001 89 5YZ 0.00000 -0.00001 0.00002 0.00000 -0.00001 90 7 O 1S 0.00001 0.00000 0.00001 -0.00195 0.99276 91 2S 0.00005 -0.00001 0.00003 0.00001 0.02601 92 2PX 0.00001 0.00000 0.00001 0.00002 -0.00043 93 2PY -0.00001 0.00000 0.00000 0.00001 -0.00062 94 2PZ 0.00001 0.00000 0.00000 -0.00001 -0.00069 95 3S -0.00023 0.00003 -0.00011 -0.00016 0.01168 96 3PX -0.00006 0.00001 -0.00005 -0.00017 0.00044 97 3PY 0.00008 -0.00001 0.00000 0.00001 -0.00038 98 3PZ -0.00004 0.00000 0.00000 0.00003 0.00002 99 4XX 0.00003 -0.00001 0.00000 0.00000 -0.00804 100 4YY 0.00002 0.00000 0.00002 -0.00006 -0.00805 101 4ZZ 0.00003 -0.00001 0.00002 0.00006 -0.00804 102 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 103 4XZ -0.00001 0.00000 0.00000 0.00002 -0.00002 104 4YZ 0.00001 0.00000 0.00000 0.00000 -0.00004 105 8 H 1S 0.00000 0.00000 0.00000 0.00002 0.00045 106 2S -0.00001 0.00000 -0.00001 -0.00003 -0.00107 107 9 O 1S 0.00001 0.00001 0.00000 0.99275 0.00195 108 2S 0.00004 0.00004 0.00000 0.02593 0.00009 109 2PX 0.00001 0.00001 0.00000 0.00025 0.00001 110 2PY 0.00001 0.00000 0.00000 0.00064 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00073 -0.00002 112 3S -0.00019 -0.00017 0.00001 0.01211 0.00009 113 3PX -0.00007 -0.00006 0.00001 0.00032 -0.00004 114 3PY -0.00008 -0.00002 0.00000 0.00044 0.00002 115 3PZ -0.00002 0.00000 -0.00001 -0.00023 0.00012 116 4XX 0.00002 0.00001 0.00000 -0.00805 -0.00001 117 4YY 0.00002 0.00003 0.00000 -0.00808 -0.00011 118 4ZZ 0.00002 0.00003 -0.00001 -0.00808 0.00000 119 4XY -0.00001 0.00000 0.00001 -0.00002 0.00001 120 4XZ -0.00001 0.00000 0.00000 0.00000 0.00004 121 4YZ -0.00001 0.00000 0.00000 -0.00002 0.00000 122 10 H 1S 0.00000 0.00001 0.00000 0.00041 0.00001 123 2S -0.00006 0.00000 0.00000 -0.00121 -0.00003 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.37709 -10.33048 -9.48777 -9.48480 -9.48434 1 1 C 1S 0.00173 0.99318 -0.00008 -0.00005 -0.00005 2 2S -0.00034 0.04887 -0.00046 -0.00031 -0.00028 3 2PX -0.00001 -0.00029 0.00005 -0.00001 -0.00001 4 2PY -0.00001 0.00000 0.00001 0.00010 -0.00009 5 2PZ -0.00002 0.00061 -0.00015 0.00001 0.00002 6 3S 0.00524 -0.01816 0.00215 0.00074 0.00045 7 3PX 0.00200 -0.00149 -0.00022 0.00162 0.00169 8 3PY -0.00022 0.00029 0.00027 -0.00203 0.00178 9 3PZ 0.00094 -0.00173 0.00180 -0.00028 -0.00014 10 4XX -0.00028 -0.00871 -0.00003 0.00007 0.00007 11 4YY -0.00019 -0.00845 -0.00011 -0.00011 -0.00014 12 4ZZ -0.00022 -0.00860 -0.00002 -0.00005 -0.00004 13 4XY 0.00002 0.00001 -0.00006 0.00002 -0.00003 14 4XZ -0.00006 -0.00015 0.00007 0.00005 0.00004 15 4YZ -0.00002 0.00003 -0.00002 -0.00007 0.00005 16 2 C 1S 0.99332 -0.00200 0.00003 0.00005 0.00004 17 2S 0.04890 -0.00039 0.00088 0.00096 0.00094 18 2PX 0.00064 0.00000 0.00001 -0.00018 -0.00019 19 2PY -0.00004 0.00004 0.00004 0.00019 -0.00018 20 2PZ 0.00033 -0.00001 -0.00024 0.00008 0.00007 21 3S -0.01841 0.00514 -0.00136 -0.00194 -0.00175 22 3PX 0.00054 -0.00284 0.00040 0.00055 0.00048 23 3PY 0.00006 -0.00021 -0.00016 0.00016 -0.00019 24 3PZ 0.00023 -0.00125 0.00034 0.00015 0.00017 25 4XX -0.00853 -0.00024 -0.00001 -0.00010 -0.00013 26 4YY -0.00850 -0.00018 0.00011 -0.00043 -0.00049 27 4ZZ -0.00853 -0.00022 -0.00071 0.00001 0.00005 28 4XY -0.00001 0.00002 0.00000 0.00036 -0.00037 29 4XZ -0.00002 -0.00008 0.00015 0.00010 0.00008 30 4YZ -0.00001 0.00001 0.00005 -0.00030 0.00024 31 3 H 1S -0.00017 0.00007 0.00006 -0.00028 -0.00022 32 2S -0.00032 0.00254 0.00064 0.00025 0.00022 33 4 Cl 1S -0.00001 0.00000 0.00048 0.00429 -0.28462 34 2S -0.00001 -0.00004 -0.00183 -0.01553 1.02215 35 2PX 0.00001 -0.00001 0.00000 0.00006 -0.00285 36 2PY 0.00001 -0.00001 0.00001 0.00005 -0.00454 37 2PZ 0.00000 0.00000 0.00002 -0.00003 0.00115 38 3S 0.00014 -0.00007 -0.00042 -0.00146 0.07431 39 3PX -0.00017 0.00011 0.00003 -0.00006 -0.00086 40 3PY -0.00023 0.00008 0.00001 0.00020 -0.00122 41 3PZ 0.00007 0.00001 -0.00019 0.00006 0.00031 42 4S 0.00260 0.00041 0.00144 0.00171 -0.01361 43 4PX -0.00087 -0.00014 -0.00050 -0.00005 0.00114 44 4PY -0.00134 -0.00020 -0.00050 -0.00121 0.00158 45 4PZ 0.00036 0.00006 0.00092 -0.00020 -0.00038 46 5XX -0.00011 -0.00005 -0.00015 0.00002 -0.01631 47 5YY -0.00012 -0.00009 -0.00015 0.00030 -0.01598 48 5ZZ -0.00012 -0.00011 -0.00001 -0.00005 -0.01644 49 5XY 0.00002 -0.00002 0.00010 0.00000 0.00039 50 5XZ -0.00001 0.00006 -0.00011 0.00000 -0.00013 51 5YZ 0.00001 -0.00004 -0.00013 0.00004 -0.00017 52 5 Cl 1S -0.00001 0.00000 0.00066 -0.28462 -0.00430 53 2S 0.00000 -0.00005 -0.00250 1.02215 0.01533 54 2PX 0.00001 -0.00002 0.00000 -0.00278 -0.00003 55 2PY -0.00002 0.00001 -0.00001 0.00442 0.00009 56 2PZ -0.00001 0.00000 0.00002 0.00154 0.00001 57 3S 0.00015 -0.00006 -0.00049 0.07434 0.00080 58 3PX -0.00017 0.00014 0.00006 -0.00084 -0.00008 59 3PY 0.00025 -0.00010 -0.00002 0.00122 -0.00017 60 3PZ 0.00009 -0.00002 -0.00021 0.00041 0.00006 61 4S 0.00254 0.00025 0.00148 -0.01373 0.00124 62 4PX -0.00081 -0.00012 -0.00053 0.00114 0.00003 63 4PY 0.00129 0.00012 0.00044 -0.00163 0.00115 64 4PZ 0.00048 0.00004 0.00096 -0.00050 -0.00012 65 5XX -0.00010 -0.00005 -0.00017 -0.01631 -0.00048 66 5YY -0.00010 -0.00012 -0.00018 -0.01599 -0.00018 67 5ZZ -0.00010 -0.00012 -0.00001 -0.01640 -0.00054 68 5XY -0.00001 0.00002 -0.00009 -0.00036 0.00000 69 5XZ -0.00002 0.00007 -0.00011 -0.00016 0.00000 70 5YZ -0.00001 0.00003 0.00011 0.00021 -0.00001 71 6 Cl 1S -0.00001 0.00000 -0.28465 -0.00067 -0.00050 72 2S -0.00002 -0.00007 1.02228 0.00227 0.00168 73 2PX 0.00000 -0.00001 0.00039 0.00001 0.00002 74 2PY 0.00000 0.00000 0.00003 -0.00002 0.00002 75 2PZ 0.00002 -0.00003 -0.00536 -0.00002 -0.00001 76 3S 0.00010 -0.00010 0.07441 -0.00017 -0.00019 77 3PX 0.00005 0.00006 0.00001 -0.00007 -0.00011 78 3PY 0.00003 -0.00002 0.00000 0.00017 -0.00015 79 3PZ -0.00031 0.00021 -0.00151 0.00006 0.00005 80 4S 0.00267 0.00049 -0.01406 0.00163 0.00149 81 4PX 0.00016 -0.00012 0.00006 0.00034 0.00044 82 4PY 0.00003 0.00008 0.00005 -0.00071 0.00074 83 4PZ -0.00166 -0.00035 0.00221 -0.00101 -0.00087 84 5XX -0.00014 -0.00005 -0.01645 -0.00027 -0.00025 85 5YY -0.00012 -0.00021 -0.01643 -0.00024 -0.00019 86 5ZZ -0.00008 -0.00014 -0.01577 -0.00007 -0.00008 87 5XY 0.00000 0.00000 0.00001 -0.00010 0.00010 88 5XZ 0.00000 0.00005 -0.00013 -0.00008 -0.00008 89 5YZ 0.00000 -0.00002 -0.00005 0.00016 -0.00016 90 7 O 1S 0.00001 -0.00016 -0.00001 -0.00007 -0.00005 91 2S 0.00001 -0.00045 0.00003 -0.00034 -0.00015 92 2PX -0.00007 -0.00007 -0.00008 -0.00001 -0.00015 93 2PY 0.00003 0.00015 0.00002 0.00004 -0.00004 94 2PZ -0.00002 0.00002 -0.00013 0.00002 -0.00002 95 3S -0.00056 0.00351 -0.00072 0.00202 0.00024 96 3PX 0.00022 0.00043 0.00022 0.00030 0.00037 97 3PY 0.00001 -0.00070 0.00035 -0.00065 0.00005 98 3PZ 0.00013 0.00007 0.00041 -0.00027 0.00022 99 4XX 0.00012 -0.00035 -0.00011 -0.00018 -0.00010 100 4YY 0.00003 -0.00062 -0.00013 -0.00014 -0.00010 101 4ZZ 0.00000 -0.00025 0.00003 -0.00020 -0.00028 102 4XY -0.00006 0.00027 -0.00006 -0.00005 0.00007 103 4XZ 0.00006 0.00006 0.00003 0.00001 0.00000 104 4YZ 0.00003 -0.00023 0.00001 0.00005 0.00002 105 8 H 1S 0.00007 -0.00005 0.00020 -0.00010 0.00015 106 2S 0.00031 0.00034 0.00004 0.00027 0.00017 107 9 O 1S -0.00003 -0.00017 0.00006 -0.00007 -0.00008 108 2S -0.00012 -0.00048 0.00025 -0.00023 -0.00038 109 2PX -0.00002 -0.00009 -0.00010 -0.00011 -0.00001 110 2PY -0.00003 -0.00015 -0.00001 0.00004 -0.00005 111 2PZ -0.00004 0.00005 0.00002 -0.00005 0.00003 112 3S 0.00009 0.00366 -0.00177 0.00059 0.00219 113 3PX -0.00018 0.00058 0.00027 -0.00001 0.00032 114 3PY -0.00008 0.00071 -0.00022 -0.00009 0.00067 115 3PZ 0.00023 -0.00006 -0.00045 0.00039 -0.00024 116 4XX -0.00005 -0.00036 0.00020 -0.00019 -0.00023 117 4YY -0.00012 -0.00061 0.00011 -0.00019 -0.00017 118 4ZZ -0.00008 -0.00026 0.00019 -0.00027 -0.00025 119 4XY 0.00002 -0.00027 0.00006 -0.00007 0.00005 120 4XZ 0.00007 0.00007 0.00007 0.00003 -0.00001 121 4YZ -0.00004 0.00018 -0.00005 0.00000 -0.00003 122 10 H 1S -0.00008 -0.00003 -0.00005 -0.00013 -0.00004 123 2S -0.00034 0.00050 0.00129 -0.00027 0.00016 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -7.25229 -7.24951 -7.24908 -7.24173 -7.24124 1 1 C 1S 0.00012 -0.00011 0.00008 0.00001 -0.00001 2 2S 0.00068 -0.00067 0.00050 0.00008 -0.00010 3 2PX -0.00014 0.00000 0.00000 -0.00019 0.00011 4 2PY 0.00001 0.00011 0.00012 -0.00008 -0.00012 5 2PZ 0.00006 0.00007 -0.00006 -0.00006 0.00001 6 3S -0.00356 0.00361 -0.00226 0.00065 -0.00014 7 3PX 0.00066 0.00249 -0.00250 -0.00025 0.00006 8 3PY 0.00027 -0.00164 -0.00158 -0.00030 0.00005 9 3PZ -0.00281 -0.00039 0.00048 -0.00002 0.00000 10 4XX 0.00011 0.00009 -0.00012 0.00003 0.00000 11 4YY 0.00010 -0.00004 0.00011 0.00016 -0.00006 12 4ZZ -0.00006 -0.00015 0.00011 -0.00016 0.00008 13 4XY -0.00001 -0.00019 -0.00019 0.00011 0.00003 14 4XZ -0.00018 0.00001 -0.00002 -0.00012 0.00008 15 4YZ 0.00004 -0.00002 -0.00002 0.00003 -0.00004 16 2 C 1S -0.00024 0.00024 -0.00023 0.00003 0.00000 17 2S -0.00248 0.00256 -0.00243 0.00017 -0.00001 18 2PX 0.00008 -0.00018 0.00022 0.00022 -0.00018 19 2PY -0.00003 0.00019 0.00021 0.00016 0.00035 20 2PZ 0.00029 0.00007 -0.00006 0.00000 0.00003 21 3S 0.00507 -0.00604 0.00542 -0.00146 0.00046 22 3PX -0.00181 -0.00053 0.00072 -0.00093 0.00079 23 3PY -0.00012 0.00313 0.00328 -0.00111 -0.00238 24 3PZ 0.00322 0.00191 -0.00157 -0.00007 -0.00027 25 4XX -0.00031 -0.00018 0.00021 0.00014 -0.00007 26 4YY -0.00059 -0.00115 0.00119 -0.00008 0.00012 27 4ZZ 0.00185 0.00025 -0.00034 -0.00004 0.00004 28 4XY 0.00002 0.00112 0.00122 -0.00008 -0.00012 29 4XZ -0.00042 0.00033 -0.00024 -0.00017 0.00010 30 4YZ -0.00013 -0.00077 -0.00064 -0.00011 -0.00017 31 3 H 1S -0.00013 -0.00033 0.00027 -0.00004 0.00001 32 2S -0.00058 -0.00045 0.00035 -0.00003 0.00001 33 4 Cl 1S 0.00000 0.00002 -0.00169 -0.00001 -0.00001 34 2S 0.00011 -0.00019 0.00609 -0.00011 -0.00007 35 2PX 0.00124 -0.00739 0.51236 0.00015 0.00020 36 2PY 0.00162 -0.01319 0.81252 0.00094 0.00083 37 2PZ -0.00111 0.00342 -0.24078 -0.00086 -0.00008 38 3S 0.00023 -0.00023 -0.00012 -0.00042 -0.00025 39 3PX 0.00009 -0.00018 0.01605 -0.00009 -0.00003 40 3PY 0.00005 -0.00051 0.02526 -0.00005 -0.00007 41 3PZ -0.00010 0.00009 -0.00743 -0.00018 -0.00004 42 4S -0.00117 0.00119 -0.00109 0.00243 0.00158 43 4PX 0.00049 0.00022 -0.00403 -0.00051 -0.00080 44 4PY 0.00030 -0.00105 -0.00628 -0.00103 -0.00039 45 4PZ -0.00108 -0.00040 0.00184 0.00115 0.00063 46 5XX 0.00011 -0.00031 -0.00047 -0.00024 0.00000 47 5YY 0.00024 0.00032 -0.00119 -0.00011 -0.00015 48 5ZZ -0.00005 -0.00026 -0.00006 -0.00008 -0.00005 49 5XY -0.00009 -0.00002 -0.00093 0.00012 0.00012 50 5XZ 0.00022 0.00009 0.00027 -0.00009 -0.00016 51 5YZ 0.00028 0.00009 0.00037 -0.00019 -0.00006 52 5 Cl 1S 0.00000 0.00167 0.00003 0.00000 0.00001 53 2S 0.00010 -0.00605 -0.00001 0.00002 0.00013 54 2PX 0.00136 -0.49672 -0.00845 -0.00022 -0.00019 55 2PY -0.00182 0.80005 0.01200 0.00000 0.00108 56 2PZ -0.00136 0.30638 0.00512 -0.00024 0.00104 57 3S 0.00021 0.00013 0.00022 0.00004 0.00049 58 3PX 0.00009 -0.01555 -0.00031 -0.00008 0.00010 59 3PY -0.00007 0.02489 0.00027 -0.00001 -0.00012 60 3PZ -0.00012 0.00948 0.00017 -0.00002 0.00016 61 4S -0.00107 0.00111 -0.00108 -0.00026 -0.00300 62 4PX 0.00046 0.00392 -0.00017 0.00049 0.00081 63 4PY -0.00015 -0.00616 -0.00123 0.00012 -0.00105 64 4PZ -0.00108 -0.00235 0.00024 0.00000 -0.00142 65 5XX 0.00010 0.00043 0.00031 -0.00006 0.00023 66 5YY 0.00026 0.00117 -0.00030 0.00010 0.00017 67 5ZZ -0.00011 0.00012 0.00026 0.00005 0.00006 68 5XY 0.00007 -0.00088 -0.00006 0.00004 0.00015 69 5XZ 0.00022 -0.00034 -0.00010 0.00009 0.00017 70 5YZ -0.00026 0.00048 0.00005 0.00005 -0.00020 71 6 Cl 1S -0.00165 -0.00001 0.00001 -0.00015 0.00000 72 2S 0.00596 -0.00009 0.00008 0.00049 -0.00002 73 2PX -0.14230 0.00021 -0.00014 0.84304 -0.50116 74 2PY -0.04679 -0.00117 -0.00107 0.49997 0.85441 75 2PZ 0.97903 0.00266 -0.00234 0.14640 -0.03199 76 3S -0.00016 -0.00027 0.00024 -0.00019 0.00000 77 3PX -0.00433 0.00008 -0.00003 0.02439 -0.01441 78 3PY -0.00148 -0.00011 -0.00012 0.01447 0.02458 79 3PZ 0.03043 0.00004 -0.00004 0.00429 -0.00097 80 4S -0.00103 0.00137 -0.00120 0.00059 0.00011 81 4PX 0.00107 0.00034 -0.00042 -0.00719 0.00409 82 4PY 0.00042 -0.00086 -0.00091 -0.00427 -0.00693 83 4PZ -0.00765 -0.00090 0.00072 -0.00153 0.00022 84 5XX 0.00005 -0.00017 0.00015 0.00000 -0.00003 85 5YY 0.00002 -0.00018 0.00011 -0.00009 0.00002 86 5ZZ -0.00169 0.00002 0.00004 -0.00012 0.00004 87 5XY -0.00001 -0.00010 -0.00011 0.00001 0.00000 88 5XZ 0.00023 -0.00016 0.00015 -0.00034 0.00022 89 5YZ 0.00007 0.00035 0.00036 -0.00021 -0.00040 90 7 O 1S 0.00000 0.00003 0.00005 0.00005 -0.00014 91 2S -0.00002 0.00007 0.00024 0.00019 -0.00053 92 2PX 0.00017 0.00010 0.00015 0.00005 -0.00018 93 2PY -0.00001 0.00000 -0.00005 -0.00003 0.00010 94 2PZ 0.00007 0.00004 0.00008 0.00007 -0.00024 95 3S 0.00094 0.00012 -0.00047 -0.00077 0.00204 96 3PX -0.00062 -0.00055 -0.00050 -0.00030 0.00098 97 3PY -0.00047 -0.00010 0.00034 0.00022 -0.00056 98 3PZ -0.00025 -0.00024 -0.00043 -0.00027 0.00087 99 4XX 0.00000 0.00005 0.00007 0.00021 -0.00049 100 4YY 0.00015 0.00008 0.00006 0.00014 -0.00042 101 4ZZ -0.00003 0.00013 0.00032 0.00012 -0.00042 102 4XY 0.00012 0.00009 0.00000 0.00008 -0.00015 103 4XZ -0.00003 0.00004 -0.00005 -0.00001 0.00006 104 4YZ -0.00003 0.00000 -0.00004 0.00003 -0.00004 105 8 H 1S -0.00022 -0.00017 -0.00016 -0.00011 0.00026 106 2S -0.00018 0.00020 -0.00031 -0.00002 0.00020 107 9 O 1S 0.00003 -0.00007 0.00001 0.00003 0.00002 108 2S 0.00007 -0.00031 0.00004 0.00018 0.00009 109 2PX 0.00011 -0.00008 -0.00010 0.00021 0.00002 110 2PY -0.00001 -0.00003 0.00003 0.00009 0.00001 111 2PZ 0.00010 -0.00010 -0.00006 0.00002 0.00003 112 3S 0.00050 0.00077 -0.00084 -0.00025 -0.00031 113 3PX -0.00011 -0.00006 0.00033 -0.00104 -0.00004 114 3PY 0.00060 0.00011 -0.00036 -0.00067 -0.00002 115 3PZ -0.00026 0.00060 0.00032 0.00026 -0.00019 116 4XX 0.00007 -0.00020 0.00008 0.00006 0.00007 117 4YY 0.00027 -0.00019 -0.00005 0.00007 0.00009 118 4ZZ 0.00005 -0.00026 0.00001 0.00011 0.00004 119 4XY -0.00006 -0.00003 0.00006 -0.00018 0.00001 120 4XZ -0.00006 0.00007 0.00000 -0.00014 -0.00001 121 4YZ 0.00007 -0.00001 0.00001 -0.00001 0.00001 122 10 H 1S 0.00000 -0.00024 -0.00011 0.00021 0.00014 123 2S 0.00048 -0.00030 -0.00006 -0.00214 0.00005 16 17 18 19 20 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -7.23852 -7.23827 -7.23809 -7.23777 -1.10191 1 1 C 1S 0.00001 0.00002 0.00003 0.00002 -0.10251 2 2S 0.00014 0.00019 0.00024 0.00018 0.20156 3 2PX 0.00002 -0.00017 0.00002 -0.00014 -0.07044 4 2PY -0.00001 -0.00012 0.00003 0.00011 -0.00064 5 2PZ 0.00004 0.00001 0.00001 0.00001 0.04175 6 3S -0.00010 0.00000 -0.00067 -0.00004 0.04899 7 3PX -0.00181 -0.00050 -0.00201 -0.00031 0.00343 8 3PY 0.00093 0.00054 -0.00129 -0.00016 -0.00067 9 3PZ -0.00003 -0.00024 -0.00006 -0.00022 -0.01047 10 4XX -0.00015 -0.00014 -0.00012 -0.00014 -0.00267 11 4YY 0.00004 0.00002 0.00006 0.00004 0.01122 12 4ZZ -0.00003 0.00001 0.00000 0.00001 -0.00846 13 4XY 0.00003 0.00012 -0.00002 -0.00011 0.00072 14 4XZ 0.00002 -0.00002 0.00001 -0.00002 -0.00588 15 4YZ 0.00002 0.00003 -0.00004 0.00000 0.00040 16 2 C 1S -0.00001 0.00000 -0.00001 -0.00001 -0.02657 17 2S -0.00007 0.00003 -0.00009 0.00000 0.04851 18 2PX -0.00007 0.00023 -0.00006 0.00026 -0.02732 19 2PY -0.00006 0.00024 0.00002 -0.00027 0.00037 20 2PZ 0.00023 -0.00004 0.00022 -0.00009 -0.00809 21 3S 0.00060 -0.00045 0.00080 -0.00041 0.04733 22 3PX -0.00009 -0.00148 -0.00030 -0.00159 -0.01016 23 3PY 0.00040 -0.00156 0.00000 0.00165 -0.00092 24 3PZ -0.00224 0.00042 -0.00231 0.00081 -0.00337 25 4XX 0.00008 -0.00020 0.00005 -0.00022 0.00539 26 4YY -0.00006 0.00009 -0.00001 0.00009 -0.00110 27 4ZZ 0.00001 0.00006 -0.00002 0.00002 -0.00048 28 4XY 0.00014 0.00005 -0.00015 -0.00004 -0.00017 29 4XZ -0.00003 0.00017 -0.00003 0.00018 0.00277 30 4YZ 0.00025 0.00014 -0.00027 -0.00011 -0.00005 31 3 H 1S 0.00034 0.00006 0.00035 0.00003 0.03192 32 2S -0.00109 -0.00047 -0.00088 -0.00032 -0.00142 33 4 Cl 1S 0.00001 -0.00001 -0.00006 0.00000 0.00279 34 2S 0.00006 -0.00011 0.00020 -0.00002 -0.01245 35 2PX -0.00170 -0.00445 0.19853 0.82451 0.00347 36 2PY 0.00010 0.00199 0.15864 -0.54389 0.00329 37 2PZ -0.00156 -0.00646 0.95790 -0.08083 -0.00068 38 3S 0.00022 -0.00043 -0.00003 0.00000 0.02353 39 3PX -0.00003 -0.00035 0.00574 0.02377 -0.00789 40 3PY 0.00002 0.00004 0.00464 -0.01560 -0.00735 41 3PZ -0.00014 -0.00015 0.02750 -0.00237 0.00151 42 4S -0.00130 0.00264 -0.00009 -0.00010 0.00382 43 4PX 0.00033 0.00001 -0.00161 -0.00672 0.00151 44 4PY 0.00081 -0.00172 -0.00125 0.00446 0.00113 45 4PZ 0.00047 0.00025 -0.00780 0.00065 0.00025 46 5XX 0.00013 -0.00025 -0.00006 -0.00037 0.00099 47 5YY -0.00007 0.00015 -0.00015 0.00033 0.00118 48 5ZZ 0.00016 -0.00028 0.00010 -0.00004 -0.00092 49 5XY -0.00009 0.00003 -0.00013 -0.00018 0.00195 50 5XZ -0.00001 -0.00003 -0.00017 0.00014 -0.00048 51 5YZ -0.00014 -0.00005 -0.00034 -0.00001 -0.00075 52 5 Cl 1S -0.00005 -0.00002 0.00000 -0.00001 0.00283 53 2S 0.00016 0.00005 0.00005 -0.00012 -0.01251 54 2PX 0.11104 0.85010 0.00591 0.00429 0.00345 55 2PY -0.29130 0.50625 0.00319 0.00110 -0.00330 56 2PZ 0.94075 0.05641 0.00224 0.00125 -0.00101 57 3S -0.00003 -0.00001 0.00018 -0.00047 0.02418 58 3PX 0.00322 0.02448 0.00017 -0.00010 -0.00789 59 3PY -0.00844 0.01451 0.00008 0.00005 0.00734 60 3PZ 0.02702 0.00157 -0.00002 0.00008 0.00233 61 4S -0.00004 -0.00010 -0.00106 0.00289 0.00185 62 4PX -0.00093 -0.00693 0.00026 -0.00010 0.00244 63 4PY 0.00235 -0.00414 -0.00073 0.00182 -0.00193 64 4PZ -0.00769 -0.00049 0.00040 0.00031 -0.00057 65 5XX -0.00002 -0.00036 0.00010 -0.00027 0.00102 66 5YY -0.00023 0.00029 -0.00007 0.00015 0.00121 67 5ZZ 0.00015 -0.00001 0.00015 -0.00030 -0.00066 68 5XY 0.00012 0.00018 0.00009 -0.00003 -0.00182 69 5XZ -0.00017 0.00013 0.00000 -0.00003 -0.00062 70 5YZ 0.00030 0.00007 0.00013 0.00008 0.00091 71 6 Cl 1S -0.00001 0.00000 -0.00001 0.00000 0.00363 72 2S -0.00012 0.00003 -0.00012 0.00004 -0.01703 73 2PX 0.00048 0.00044 0.00056 0.00018 0.00114 74 2PY -0.00050 -0.00028 0.00025 0.00043 -0.00014 75 2PZ 0.00072 -0.00013 0.00072 -0.00022 0.00594 76 3S -0.00045 0.00009 -0.00043 0.00013 0.02884 77 3PX -0.00008 -0.00006 -0.00010 -0.00005 -0.00209 78 3PY 0.00014 -0.00003 -0.00012 0.00002 0.00046 79 3PZ -0.00009 0.00002 -0.00010 0.00004 -0.01264 80 4S 0.00265 -0.00062 0.00256 -0.00091 0.01347 81 4PX 0.00072 0.00037 0.00080 0.00030 -0.00384 82 4PY -0.00072 0.00036 0.00076 -0.00045 -0.00089 83 4PZ -0.00140 0.00042 -0.00129 0.00053 -0.00305 84 5XX -0.00024 0.00013 -0.00022 0.00015 -0.00146 85 5YY -0.00022 0.00000 -0.00019 0.00000 -0.00237 86 5ZZ 0.00001 -0.00004 -0.00002 -0.00003 0.00285 87 5XY -0.00008 -0.00002 0.00010 0.00001 0.00015 88 5XZ -0.00016 -0.00009 -0.00016 -0.00008 0.00106 89 5YZ 0.00015 -0.00012 -0.00015 0.00014 -0.00014 90 7 O 1S 0.00004 0.00000 0.00000 0.00015 -0.13291 91 2S 0.00020 0.00003 0.00000 0.00059 0.29345 92 2PX -0.00003 0.00000 -0.00004 0.00031 -0.01310 93 2PY -0.00005 0.00000 -0.00001 0.00006 -0.07251 94 2PZ 0.00001 -0.00003 -0.00001 0.00002 -0.04894 95 3S -0.00127 -0.00033 0.00016 -0.00223 0.27813 96 3PX 0.00003 -0.00006 0.00040 -0.00145 -0.00582 97 3PY 0.00053 0.00009 0.00011 -0.00001 -0.03866 98 3PZ 0.00014 0.00014 0.00001 -0.00010 -0.02313 99 4XX 0.00011 -0.00002 0.00003 0.00032 0.00676 100 4YY 0.00005 0.00003 -0.00006 0.00048 0.00540 101 4ZZ 0.00010 -0.00001 0.00002 0.00063 -0.00102 102 4XY -0.00001 0.00001 -0.00007 0.00001 -0.00532 103 4XZ -0.00002 0.00000 -0.00002 0.00007 0.00649 104 4YZ -0.00003 -0.00001 0.00000 -0.00004 0.00583 105 8 H 1S 0.00007 0.00003 0.00006 -0.00025 0.07752 106 2S -0.00015 -0.00010 -0.00004 -0.00021 -0.00113 107 9 O 1S -0.00001 0.00017 0.00005 0.00002 -0.13440 108 2S -0.00005 0.00066 0.00026 0.00007 0.29612 109 2PX -0.00005 0.00027 -0.00003 -0.00001 0.03126 110 2PY 0.00002 -0.00006 0.00005 0.00001 0.07407 111 2PZ -0.00003 0.00002 0.00000 0.00000 0.04221 112 3S 0.00019 -0.00252 -0.00165 -0.00041 0.28287 113 3PX 0.00034 -0.00098 -0.00006 0.00001 0.01490 114 3PY -0.00025 0.00003 -0.00056 -0.00004 0.03862 115 3PZ 0.00014 -0.00019 0.00009 -0.00001 0.02279 116 4XX 0.00001 0.00038 0.00017 0.00004 -0.00291 117 4YY -0.00014 0.00058 0.00009 0.00008 0.00460 118 4ZZ 0.00000 0.00061 0.00014 0.00005 0.00823 119 4XY 0.00004 0.00000 -0.00001 0.00000 0.00817 120 4XZ -0.00001 0.00001 -0.00001 0.00000 -0.00300 121 4YZ 0.00000 0.00003 0.00002 0.00000 0.00073 122 10 H 1S -0.00007 0.00023 0.00006 -0.00002 0.07796 123 2S -0.00014 0.00010 -0.00005 0.00018 -0.00437 21 22 23 24 25 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -1.02765 -0.94343 -0.84322 -0.84026 -0.73121 1 1 C 1S 0.00043 -0.01677 0.00742 0.00010 -0.13966 2 2S 0.00017 0.03388 -0.01683 -0.00057 0.29631 3 2PX 0.00309 0.06922 -0.00855 -0.00062 0.11303 4 2PY 0.15729 0.00190 0.00323 0.00964 0.00185 5 2PZ 0.00169 0.01313 0.02039 0.00198 -0.01148 6 3S -0.00575 0.01127 -0.00217 0.00249 0.23786 7 3PX -0.00440 0.00196 0.00038 0.00069 0.03518 8 3PY -0.00074 0.00109 0.00145 0.00345 0.00282 9 3PZ -0.00591 0.00008 0.00773 0.00202 -0.00959 10 4XX -0.00054 0.00387 -0.00128 -0.00013 -0.00636 11 4YY 0.00073 -0.00588 -0.00021 0.00007 -0.01181 12 4ZZ 0.00008 0.00213 0.00178 0.00003 0.00131 13 4XY -0.02372 -0.00049 -0.00037 0.00350 0.00110 14 4XZ 0.00006 0.00565 0.00107 0.00004 0.00527 15 4YZ 0.01224 0.00046 0.00011 0.00025 0.00409 16 2 C 1S 0.00030 -0.12983 0.00182 -0.00059 -0.06939 17 2S -0.00218 0.24992 -0.00309 0.00160 0.14659 18 2PX 0.00007 0.03781 -0.06505 0.00218 -0.15027 19 2PY 0.01502 -0.00154 -0.00487 0.15208 0.00456 20 2PZ -0.00050 0.01481 0.13542 0.00557 -0.07685 21 3S 0.00809 0.25930 -0.00848 -0.00033 0.14103 22 3PX -0.00427 0.01687 -0.02247 0.00222 -0.03946 23 3PY 0.00760 -0.00244 -0.00285 0.05671 0.00034 24 3PZ -0.00016 0.00454 0.05213 0.00230 -0.02566 25 4XX 0.00013 -0.00499 -0.00532 0.00028 0.00475 26 4YY -0.00011 0.00254 -0.01135 0.00027 -0.00814 27 4ZZ -0.00024 0.00054 0.01680 -0.00060 -0.00161 28 4XY -0.00211 0.00039 -0.00003 0.01615 -0.00021 29 4XZ 0.00011 -0.00443 0.00005 0.00052 0.00876 30 4YZ -0.00099 0.00003 -0.00158 -0.00741 -0.00003 31 3 H 1S -0.00085 0.01036 -0.01287 -0.00099 0.10742 32 2S -0.00199 0.00083 -0.00016 0.00007 0.02206 33 4 Cl 1S 0.00155 0.03601 -0.03233 0.05879 -0.02317 34 2S -0.00738 -0.16143 0.14519 -0.26404 0.10491 35 2PX 0.00200 0.01833 -0.00547 0.01567 0.01690 36 2PY 0.00089 0.03188 -0.01426 0.01706 0.00878 37 2PZ -0.00025 -0.00937 -0.00358 -0.00712 0.00304 38 3S 0.01239 0.31820 -0.29345 0.53408 -0.21535 39 3PX -0.00403 -0.04215 0.01344 -0.03792 -0.04029 40 3PY -0.00168 -0.07303 0.03425 -0.04197 -0.01998 41 3PZ 0.00063 0.02155 0.00789 0.01717 -0.00736 42 4S 0.00661 0.08336 -0.10560 0.19453 -0.10942 43 4PX -0.00298 0.00258 0.00004 -0.00014 -0.00143 44 4PY -0.00043 0.00392 0.00073 -0.00223 0.00139 45 4PZ -0.00118 -0.00208 0.00021 -0.00041 -0.00247 46 5XX 0.00077 -0.00283 0.00330 -0.00349 0.00832 47 5YY -0.00069 0.01177 -0.00582 0.00292 0.00190 48 5ZZ -0.00117 -0.00824 0.00798 -0.00933 0.00056 49 5XY 0.00078 0.01552 -0.00685 0.01399 0.00555 50 5XZ -0.00001 -0.00463 -0.00024 -0.00414 0.00084 51 5YZ -0.00010 -0.00737 0.00038 -0.00641 0.00220 52 5 Cl 1S -0.00166 0.03623 -0.03289 -0.05842 -0.02278 53 2S 0.00775 -0.16242 0.14789 0.26245 0.10299 54 2PX -0.00211 0.01784 -0.00537 -0.01529 0.01649 55 2PY 0.00104 -0.03128 0.01458 0.01613 -0.00946 56 2PZ 0.00050 -0.01207 -0.00246 0.00849 0.00269 57 3S -0.01350 0.32012 -0.29822 -0.53052 -0.21196 58 3PX 0.00455 -0.04092 0.01317 0.03695 -0.03902 59 3PY -0.00218 0.07158 -0.03499 -0.03974 0.02142 60 3PZ -0.00126 0.02771 0.00527 -0.02053 -0.00660 61 4S -0.00593 0.08309 -0.11003 -0.19489 -0.10726 62 4PX 0.00285 0.00263 0.00115 0.00069 -0.00196 63 4PY -0.00007 -0.00432 -0.00161 -0.00253 -0.00050 64 4PZ 0.00140 -0.00273 -0.00065 -0.00032 -0.00348 65 5XX -0.00102 -0.00332 0.00355 0.00386 0.00770 66 5YY 0.00047 0.01098 -0.00579 -0.00213 0.00223 67 5ZZ 0.00098 -0.00708 0.00810 0.00828 -0.00006 68 5XY 0.00099 -0.01471 0.00678 0.01321 -0.00583 69 5XZ 0.00026 -0.00574 0.00036 0.00517 0.00062 70 5YZ -0.00022 0.00922 -0.00172 -0.00744 -0.00205 71 6 Cl 1S -0.00047 0.03532 0.06863 -0.00031 -0.01739 72 2S 0.00243 -0.15843 -0.30852 0.00145 0.07889 73 2PX -0.00025 -0.00643 0.00004 0.00000 0.00661 74 2PY -0.00119 -0.00118 -0.00035 -0.00812 -0.00178 75 2PZ -0.00058 0.03592 0.02704 -0.00044 0.01518 76 3S -0.00324 0.31208 0.62258 -0.00276 -0.16161 77 3PX 0.00019 0.01456 0.00040 -0.00003 -0.01643 78 3PY 0.00230 0.00277 0.00104 0.01880 0.00426 79 3PZ 0.00130 -0.08258 -0.06605 0.00094 -0.03601 80 4S -0.00574 0.08485 0.23158 -0.00131 -0.08268 81 4PX 0.00240 -0.00107 -0.00219 0.00001 0.00077 82 4PY 0.00246 -0.00095 -0.00219 -0.00003 0.00163 83 4PZ 0.00237 0.00338 -0.00407 0.00019 -0.00163 84 5XX 0.00036 -0.00938 -0.01271 0.00015 -0.00018 85 5YY 0.00062 -0.00990 -0.01419 0.00041 0.00055 86 5ZZ -0.00016 0.02003 0.01504 -0.00033 0.00893 87 5XY -0.00078 0.00059 0.00094 0.00171 -0.00072 88 5XZ -0.00029 -0.00591 -0.00266 0.00009 0.00462 89 5YZ -0.00103 -0.00134 -0.00123 -0.00482 -0.00087 90 7 O 1S -0.15288 0.02598 -0.00002 0.00798 0.04635 91 2S 0.34048 -0.05834 0.00163 -0.01664 -0.10484 92 2PX -0.02955 0.02640 0.00094 0.01504 0.15187 93 2PY -0.04488 0.00408 -0.00192 -0.00053 -0.08294 94 2PZ -0.05841 0.01436 0.00747 0.00499 0.01421 95 3S 0.33585 -0.06194 -0.00506 -0.02539 -0.14069 96 3PX -0.01368 0.01011 -0.00266 0.00364 0.06902 97 3PY -0.02247 0.00373 0.00136 0.00198 -0.03544 98 3PZ -0.02872 0.00591 0.00300 0.00166 0.00694 99 4XX 0.00906 -0.00107 0.00046 0.00036 -0.00681 100 4YY -0.00179 0.00049 0.00059 0.00084 0.00974 101 4ZZ -0.00046 -0.00005 0.00060 0.00063 -0.00008 102 4XY -0.00354 -0.00092 0.00020 0.00000 -0.00692 103 4XZ 0.00893 -0.00247 0.00037 -0.00100 -0.01014 104 4YZ 0.00371 -0.00075 -0.00063 -0.00018 0.00454 105 8 H 1S 0.09890 -0.02619 -0.00183 -0.01133 -0.09782 106 2S -0.00213 -0.00362 -0.00098 -0.00208 -0.02905 107 9 O 1S 0.15089 0.03011 0.00366 -0.00869 0.04900 108 2S -0.33540 -0.06754 -0.00748 0.01854 -0.11067 109 2PX -0.02629 0.00945 -0.00232 -0.00752 0.09190 110 2PY -0.04607 -0.00840 -0.00153 0.00072 0.07366 111 2PZ -0.05805 -0.01214 0.00888 0.00675 -0.10459 112 3S -0.33279 -0.07155 -0.01263 0.02571 -0.14715 113 3PX -0.01258 0.00467 -0.00208 -0.00148 0.04271 114 3PY -0.02218 -0.00448 -0.00135 0.00157 0.03241 115 3PZ -0.02975 -0.00662 0.00310 0.00358 -0.04995 116 4XX 0.00368 0.00201 -0.00010 -0.00138 0.00639 117 4YY 0.00240 0.00025 0.00005 -0.00076 0.00932 118 4ZZ -0.01147 -0.00256 0.00086 0.00063 -0.01180 119 4XY -0.00502 0.00035 -0.00037 0.00009 0.00834 120 4XZ 0.00362 0.00131 0.00069 -0.00051 0.00308 121 4YZ -0.00062 0.00003 0.00070 0.00009 -0.00174 122 10 H 1S -0.09585 -0.02024 0.00512 0.00772 -0.08885 123 2S 0.00521 0.00023 0.00283 0.00131 -0.02447 26 27 28 29 30 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.62134 -0.58262 -0.52102 -0.50660 -0.46968 1 1 C 1S 0.06399 -0.02536 0.00378 0.00322 -0.01601 2 2S -0.13895 0.05363 -0.00657 -0.00737 0.03405 3 2PX 0.13211 -0.03609 -0.22667 -0.18529 -0.09602 4 2PY 0.09042 0.21700 -0.11374 0.16296 0.08698 5 2PZ 0.17381 0.13177 0.23072 -0.14641 -0.01362 6 3S -0.13940 0.06538 -0.00139 0.00998 0.05302 7 3PX 0.02809 0.00480 -0.07277 -0.07100 -0.04388 8 3PY 0.02246 0.06127 -0.03983 0.04856 0.04160 9 3PZ 0.06332 0.05867 0.09873 -0.07123 0.00544 10 4XX 0.00974 -0.01090 -0.00035 -0.00072 0.00070 11 4YY -0.00218 0.00442 0.01269 0.00581 -0.00182 12 4ZZ 0.00117 -0.00122 -0.01402 -0.00024 -0.00076 13 4XY -0.00719 -0.00859 0.00837 -0.00060 -0.01519 14 4XZ 0.00605 -0.00636 -0.00017 -0.00646 -0.00812 15 4YZ -0.00097 0.01083 0.00327 0.00912 -0.00185 16 2 C 1S -0.10649 0.06673 -0.01069 -0.01542 0.00345 17 2S 0.22886 -0.13832 0.02391 0.02789 -0.00890 18 2PX -0.02040 -0.09423 0.02535 0.27740 0.12269 19 2PY 0.01151 0.05925 -0.03975 0.13944 -0.29661 20 2PZ 0.01514 -0.00496 0.20810 0.07374 -0.05637 21 3S 0.28606 -0.22030 0.04305 0.09598 0.00045 22 3PX -0.00480 -0.03918 0.01703 0.15175 0.08151 23 3PY 0.00316 0.03374 -0.01913 0.08819 -0.19128 24 3PZ 0.01314 0.00188 0.12582 0.03668 -0.04558 25 4XX -0.00315 0.00527 0.00232 -0.00163 0.00342 26 4YY -0.00144 -0.00016 -0.00042 0.00409 0.00221 27 4ZZ -0.00517 -0.00194 0.00065 0.00194 -0.00365 28 4XY -0.00156 -0.00408 0.00088 0.00082 -0.01461 29 4XZ -0.00382 0.00030 -0.00453 -0.00226 -0.00257 30 4YZ -0.00097 -0.00200 0.00147 -0.00230 0.00031 31 3 H 1S -0.11447 -0.04087 -0.14831 0.05220 0.01570 32 2S -0.04438 -0.02030 -0.09189 0.02743 0.00969 33 4 Cl 1S -0.02108 0.00985 0.00471 -0.01792 0.00937 34 2S 0.09534 -0.04492 -0.02087 0.08236 -0.04323 35 2PX 0.03075 -0.00601 -0.02657 0.04033 -0.08650 36 2PY 0.04247 -0.03920 -0.01767 0.10437 -0.03956 37 2PZ -0.01481 0.01054 -0.03000 -0.04536 0.04588 38 3S -0.20178 0.09421 0.04693 -0.17295 0.09093 39 3PX -0.07413 0.01386 0.06547 -0.10002 0.21640 40 3PY -0.10255 0.09580 0.04333 -0.25827 0.09955 41 3PZ 0.03585 -0.02570 0.07426 0.11245 -0.11470 42 4S -0.12584 0.07078 0.02863 -0.16494 0.09291 43 4PX -0.01454 -0.00108 0.02242 -0.01670 0.06895 44 4PY -0.01555 0.01823 0.01165 -0.06048 0.02008 45 4PZ 0.00596 -0.00574 0.02561 0.02874 -0.03871 46 5XX 0.00448 0.00542 -0.00489 -0.00388 -0.01190 47 5YY 0.01151 -0.01331 -0.00210 0.02169 0.00166 48 5ZZ -0.00297 0.00107 0.00534 -0.00282 0.00098 49 5XY 0.01213 -0.00598 -0.00694 0.01312 -0.01794 50 5XZ -0.00430 0.00141 -0.00576 -0.00630 0.01036 51 5YZ -0.00568 0.00492 -0.00847 -0.01416 0.00898 52 5 Cl 1S -0.01750 0.02077 0.00094 -0.00161 -0.01637 53 2S 0.07961 -0.09395 -0.00377 0.00750 0.07656 54 2PX 0.02268 -0.03585 -0.00910 -0.03991 0.07610 55 2PY -0.03798 0.05742 0.00730 -0.03541 -0.12500 56 2PZ -0.01794 0.02111 -0.03289 -0.01669 -0.06287 57 3S -0.16673 0.20030 0.01017 -0.01534 -0.15641 58 3PX -0.05480 0.08671 0.02179 0.09965 -0.19103 59 3PY 0.09207 -0.13926 -0.01782 0.08792 0.31274 60 3PZ 0.04338 -0.05123 0.08151 0.04139 0.15731 61 4S -0.11102 0.13967 0.00139 -0.01759 -0.18367 62 4PX -0.00699 0.01895 0.01036 0.03434 -0.04129 63 4PY 0.01240 -0.02443 -0.00515 0.02545 0.08184 64 4PZ 0.00826 -0.00747 0.02575 0.01337 0.04782 65 5XX 0.00199 -0.00209 -0.00164 -0.01513 0.00117 66 5YY 0.01142 -0.01271 -0.00244 0.01429 0.01937 67 5ZZ -0.00110 0.00252 0.00531 0.00229 -0.00255 68 5XY -0.01005 0.01211 0.00319 0.00609 -0.02096 69 5XZ -0.00520 0.00382 -0.00603 0.00157 -0.01089 70 5YZ 0.00701 -0.00806 0.00925 0.00757 0.01514 71 6 Cl 1S -0.02509 0.00772 -0.01535 -0.00222 0.00282 72 2S 0.11316 -0.03576 0.07056 0.01141 -0.01345 73 2PX -0.00136 0.02264 -0.01662 -0.05367 -0.01094 74 2PY -0.00302 -0.00478 -0.00438 -0.02505 0.06692 75 2PZ 0.06249 -0.03212 0.09099 0.01430 -0.03158 76 3S -0.24093 0.07272 -0.14796 -0.01870 0.02623 77 3PX 0.00359 -0.05562 0.04080 0.13276 0.02733 78 3PY 0.00753 0.01212 0.01065 0.06217 -0.16722 79 3PZ -0.15043 0.07835 -0.22508 -0.03618 0.07914 80 4S -0.14758 0.06477 -0.13597 -0.03780 0.03833 81 4PX -0.00578 -0.01807 0.00926 0.04939 0.00876 82 4PY 0.00038 0.00187 0.00550 0.02119 -0.06350 83 4PZ -0.02603 0.01013 -0.04836 0.00093 0.01822 84 5XX -0.00330 0.00264 -0.00437 0.00214 0.00400 85 5YY -0.00417 0.00254 -0.00599 -0.00016 0.00025 86 5ZZ 0.02148 -0.01214 0.02347 0.00300 -0.00791 87 5XY 0.00010 -0.00060 -0.00107 0.00071 -0.00222 88 5XZ -0.00082 0.00979 -0.00487 -0.01794 -0.00369 89 5YZ -0.00142 -0.00256 -0.00064 -0.00845 0.01884 90 7 O 1S -0.02401 -0.00109 -0.00210 0.01561 0.01551 91 2S 0.05391 0.00395 0.00686 -0.03219 -0.02869 92 2PX 0.02243 0.32585 0.00974 0.12933 0.03588 93 2PY 0.04068 -0.18598 -0.12965 -0.14481 -0.17263 94 2PZ 0.06269 0.08284 0.11122 -0.08915 -0.07225 95 3S 0.07781 -0.00443 0.00431 -0.06341 -0.07693 96 3PX 0.00926 0.16268 0.00105 0.07332 0.01466 97 3PY 0.02390 -0.08684 -0.07070 -0.08045 -0.09788 98 3PZ 0.03328 0.04697 0.06569 -0.04839 -0.04162 99 4XX 0.00384 -0.01365 -0.00414 -0.00984 -0.00678 100 4YY -0.00475 0.01225 0.01152 0.00710 0.00925 101 4ZZ -0.00457 -0.00570 -0.00827 0.00478 0.00339 102 4XY -0.00259 -0.00818 0.00339 0.00167 0.00364 103 4XZ 0.00031 -0.01634 -0.00030 -0.00610 -0.00245 104 4YZ -0.00728 0.00215 -0.00150 0.01042 0.00842 105 8 H 1S -0.00810 -0.18329 -0.03913 -0.05802 -0.01922 106 2S -0.00439 -0.09122 -0.02644 -0.03381 -0.02235 107 9 O 1S -0.00751 0.01352 0.01340 -0.02427 0.02629 108 2S 0.01466 -0.03037 -0.02542 0.05491 -0.05683 109 2PX -0.09364 -0.07916 0.12563 -0.16415 -0.06059 110 2PY -0.13330 -0.02483 0.23854 -0.00117 0.04866 111 2PZ 0.23768 0.15970 -0.14214 -0.08318 0.12780 112 3S 0.03494 -0.04377 -0.06058 0.09053 -0.10901 113 3PX -0.04151 -0.03766 0.06132 -0.10071 -0.03437 114 3PY -0.06063 -0.00668 0.12526 -0.00098 0.03039 115 3PZ 0.11831 0.07876 -0.07457 -0.04688 0.07398 116 4XX -0.00373 -0.00445 0.00111 -0.00708 -0.00200 117 4YY -0.01198 0.00097 0.01543 0.00362 0.00450 118 4ZZ 0.01741 0.01056 -0.01692 -0.00112 0.00830 119 4XY -0.00539 -0.00220 0.00551 -0.00721 -0.00206 120 4XZ 0.00048 0.00020 0.00710 -0.00869 -0.00014 121 4YZ 0.00676 0.00630 0.00689 -0.00593 0.00524 122 10 H 1S 0.13689 0.08577 -0.11009 -0.01260 0.06409 123 2S 0.05619 0.04148 -0.07092 -0.01049 0.04023 31 32 33 34 35 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.45803 -0.44137 -0.37238 -0.35862 -0.35500 1 1 C 1S 0.01195 0.03891 -0.02622 -0.00097 -0.00430 2 2S -0.02471 -0.08226 0.04616 -0.00927 0.01554 3 2PX -0.04196 0.04432 0.01710 0.01361 0.00860 4 2PY -0.10172 0.01024 -0.13529 -0.01177 0.03413 5 2PZ 0.17962 -0.03200 -0.12765 -0.09704 0.06165 6 3S -0.03705 -0.11757 0.18218 0.04692 -0.00265 7 3PX -0.00855 0.05634 0.10036 -0.01977 0.02167 8 3PY -0.04333 -0.01446 -0.00501 -0.05796 -0.05718 9 3PZ 0.10580 -0.04400 0.01587 0.02061 -0.03390 10 4XX 0.00732 -0.01121 -0.01785 0.00138 0.00221 11 4YY 0.00635 0.02081 0.00188 -0.01441 0.00357 12 4ZZ -0.01457 -0.00248 0.01442 0.01416 -0.00745 13 4XY 0.00928 0.00358 0.00746 0.00022 -0.00934 14 4XZ -0.00397 0.00511 -0.01020 -0.00481 0.00079 15 4YZ 0.00237 0.01435 -0.01064 0.00562 -0.00145 16 2 C 1S -0.00176 0.00719 0.03194 0.00254 -0.00330 17 2S 0.00862 -0.01603 -0.05878 -0.00284 0.00555 18 2PX 0.10648 0.06051 0.12043 -0.00909 -0.00363 19 2PY 0.06700 -0.12084 0.01018 -0.06672 -0.03975 20 2PZ -0.26869 0.01146 0.05511 0.05443 -0.05657 21 3S -0.01397 -0.03206 -0.22282 -0.02870 0.03087 22 3PX 0.07895 0.01132 0.14886 0.02845 -0.01780 23 3PY 0.05284 -0.04941 -0.01134 0.02202 0.01351 24 3PZ -0.16970 0.03852 0.07614 -0.01138 0.00936 25 4XX 0.01086 -0.00259 0.00457 0.00257 -0.00438 26 4YY 0.00670 0.00485 -0.00019 -0.01589 0.01217 27 4ZZ -0.01786 -0.00103 0.00069 0.01440 -0.00873 28 4XY 0.00429 -0.01032 0.00463 -0.00671 -0.00169 29 4XZ -0.00766 0.00031 0.00792 -0.01094 0.01311 30 4YZ 0.00300 0.00206 0.00231 0.01928 0.02179 31 3 H 1S -0.11772 -0.02287 0.12227 0.08474 -0.04300 32 2S -0.07620 -0.01928 0.11101 0.11327 -0.07692 33 4 Cl 1S -0.00845 0.00209 -0.00183 -0.00058 0.00034 34 2S 0.03956 -0.01176 0.00691 0.00036 -0.00162 35 2PX 0.03474 -0.02225 -0.04199 -0.11254 0.00479 36 2PY 0.09828 -0.03578 0.02587 -0.01702 -0.06888 37 2PZ 0.01779 0.00843 -0.06875 -0.01025 -0.14870 38 3S -0.08102 0.01531 -0.02231 -0.00990 0.00386 39 3PX -0.08722 0.05770 0.10722 0.29166 -0.01139 40 3PY -0.24694 0.09005 -0.06694 0.04814 0.17753 41 3PZ -0.04487 -0.02182 0.17512 0.02548 0.37989 42 4S -0.09919 0.05243 0.00769 -0.00358 -0.00359 43 4PX -0.01836 -0.00084 0.03662 0.14345 -0.00450 44 4PY -0.07226 0.02828 -0.03023 0.02031 0.09133 45 4PZ -0.01722 -0.00555 0.08682 0.01232 0.20241 46 5XX -0.00147 -0.00109 -0.00515 -0.01004 -0.00113 47 5YY 0.02162 -0.00543 0.00232 -0.00425 -0.00839 48 5ZZ -0.01020 -0.00032 0.00257 0.00497 0.00736 49 5XY 0.01312 -0.00941 -0.00591 -0.01436 -0.00150 50 5XZ 0.00135 0.00252 -0.00133 -0.00033 -0.00528 51 5YZ 0.00341 0.00253 -0.00780 0.00305 -0.00709 52 5 Cl 1S -0.00372 -0.00578 -0.00081 0.00016 0.00062 53 2S 0.01751 0.02551 0.00290 0.00052 -0.00084 54 2PX 0.00220 0.04402 -0.06010 -0.02028 0.12785 55 2PY -0.06744 -0.04491 -0.00910 -0.09226 0.00789 56 2PZ 0.03838 -0.03480 -0.04266 0.12461 0.02483 57 3S -0.03565 -0.05982 -0.00990 0.00404 0.00984 58 3PX -0.00635 -0.11075 0.15285 0.04964 -0.33001 59 3PY 0.16959 0.11500 0.02233 0.23715 -0.01652 60 3PZ -0.09609 0.08765 0.10840 -0.31729 -0.06304 61 4S -0.04016 -0.02854 0.00013 -0.00452 -0.00135 62 4PX 0.00381 -0.05237 0.06913 0.03411 -0.16662 63 4PY 0.05791 0.04368 0.01327 0.12366 -0.01740 64 4PZ -0.03700 0.03649 0.04970 -0.17206 -0.03219 65 5XX -0.00295 0.00175 -0.00471 -0.00048 0.01114 66 5YY 0.01894 0.00471 -0.00008 0.01095 0.00068 67 5ZZ -0.01069 -0.00167 0.00351 -0.00594 -0.00434 68 5XY -0.00600 -0.00889 0.00759 -0.00422 -0.01244 69 5XZ 0.00564 -0.00487 0.00206 0.00503 0.00011 70 5YZ -0.00556 0.00804 0.00437 -0.00386 0.00139 71 6 Cl 1S 0.01314 0.00038 -0.00201 -0.00004 0.00030 72 2S -0.06180 -0.00176 0.00620 0.00154 -0.00208 73 2PX 0.02667 -0.02447 -0.07667 0.07399 -0.09595 74 2PY -0.01161 0.01291 -0.00629 -0.13138 -0.12808 75 2PZ -0.14989 -0.00445 -0.00933 0.06340 -0.07393 76 3S 0.12532 0.00397 -0.02750 0.00147 0.00273 77 3PX -0.06645 0.06191 0.19718 -0.18919 0.24530 78 3PY 0.02878 -0.03362 0.01605 0.33500 0.32787 79 3PZ 0.37704 0.01250 0.02562 -0.16731 0.19340 80 4S 0.15446 -0.01009 0.01822 0.00467 -0.00715 81 4PX -0.03170 0.02393 0.07776 -0.10132 0.13266 82 4PY 0.01526 -0.00399 0.00945 0.18468 0.17265 83 4PZ 0.10517 0.01199 -0.00585 -0.08206 0.09835 84 5XX 0.00971 -0.00032 0.00381 -0.00061 0.00145 85 5YY 0.00775 0.00128 -0.00062 -0.00487 0.00483 86 5ZZ -0.03374 -0.00233 -0.00817 0.01311 -0.01248 87 5XY -0.00015 -0.00387 0.00178 0.00117 0.00303 88 5XZ 0.00741 -0.00512 -0.00886 0.00491 -0.00555 89 5YZ -0.00291 0.00453 -0.00068 -0.00982 -0.00815 90 7 O 1S -0.01996 -0.06927 -0.03396 -0.01003 0.00956 91 2S 0.04176 0.14160 0.07104 0.01714 -0.02883 92 2PX -0.00796 0.27636 0.10775 -0.03877 -0.02226 93 2PY -0.01398 0.17707 0.23455 0.00545 -0.10395 94 2PZ 0.16433 0.16505 0.11809 0.19110 -0.08444 95 3S 0.08736 0.32905 0.14268 0.04994 0.00728 96 3PX -0.00710 0.18005 0.05583 -0.02695 -0.00234 97 3PY -0.01004 0.10315 0.16822 0.00265 -0.08974 98 3PZ 0.10032 0.09971 0.07314 0.13432 -0.06210 99 4XX 0.00009 -0.01011 -0.00398 -0.00010 -0.00304 100 4YY 0.00278 -0.01126 -0.00916 -0.00103 0.00135 101 4ZZ -0.01161 -0.01159 -0.00200 -0.00729 -0.00151 102 4XY 0.00035 -0.01347 -0.00740 0.00126 0.00120 103 4XZ -0.00128 -0.01253 -0.00709 -0.00306 0.00299 104 4YZ -0.00679 -0.01018 -0.00851 -0.00431 0.00525 105 8 H 1S -0.03065 -0.14306 -0.06947 -0.02782 0.02442 106 2S -0.02049 -0.08937 -0.05729 -0.00795 0.01547 107 9 O 1S 0.00293 -0.06051 0.04275 0.00829 -0.00050 108 2S -0.00277 0.12756 -0.08762 -0.00549 0.00062 109 2PX 0.09076 0.03211 0.23081 -0.15203 0.05187 110 2PY 0.13808 -0.21204 0.14351 0.02412 -0.06568 111 2PZ -0.04060 -0.26491 0.28024 -0.00381 0.03737 112 3S -0.01879 0.26926 -0.18640 -0.10175 0.00074 113 3PX 0.04891 0.02175 0.16363 -0.12688 0.02868 114 3PY 0.08134 -0.13036 0.09846 0.00455 -0.04636 115 3PZ -0.02473 -0.16423 0.18245 -0.00935 0.04066 116 4XX 0.00089 0.00164 0.00221 0.00102 0.00164 117 4YY 0.00716 -0.01131 0.00271 0.00618 -0.00200 118 4ZZ -0.00783 -0.01509 0.01814 0.00783 0.00063 119 4XY 0.00387 -0.00092 0.01003 -0.00575 0.00009 120 4XZ 0.00417 -0.00275 0.00759 -0.00745 0.00234 121 4YZ 0.00637 -0.01602 0.01029 -0.00041 0.00078 122 10 H 1S -0.04344 -0.11497 0.10728 0.02488 -0.00021 123 2S -0.03416 -0.06886 0.05922 0.02976 -0.01933 36 37 38 39 40 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.34331 -0.32890 -0.32744 -0.32337 -0.31011 1 1 C 1S -0.00830 -0.00763 -0.02151 -0.01116 0.00337 2 2S 0.02417 0.02372 0.04574 0.02556 -0.01118 3 2PX 0.05095 0.07425 0.15010 0.06999 -0.04683 4 2PY 0.06034 -0.00693 0.01880 0.01284 0.00136 5 2PZ 0.10986 0.10114 -0.00619 0.05025 -0.04911 6 3S 0.04671 0.02626 0.13202 0.07015 -0.01419 7 3PX 0.03349 0.04825 0.06075 0.00894 -0.01061 8 3PY -0.02065 0.02863 -0.05078 0.02941 0.00407 9 3PZ 0.04051 0.03574 0.01431 0.01921 -0.01185 10 4XX -0.00923 0.00901 0.01244 0.00332 -0.00743 11 4YY 0.01844 -0.00304 -0.02707 -0.00009 0.00356 12 4ZZ -0.00925 -0.00721 0.01302 -0.00440 0.00441 13 4XY -0.01447 0.00490 -0.00315 0.00085 -0.00514 14 4XZ 0.00785 0.00571 -0.00168 0.00851 -0.00586 15 4YZ -0.00225 -0.00279 0.01297 -0.00253 0.00019 16 2 C 1S 0.00214 -0.01281 -0.01114 -0.01139 0.01213 17 2S -0.00245 0.03164 0.03193 0.02748 -0.02887 18 2PX -0.04321 -0.11782 -0.10300 -0.06247 0.06893 19 2PY 0.03178 -0.03242 0.02736 -0.03305 0.00016 20 2PZ 0.01105 -0.01267 -0.06308 -0.06762 0.03402 21 3S -0.02513 0.04190 0.01395 0.04977 -0.05515 22 3PX 0.00245 -0.02503 0.00420 -0.02651 0.02845 23 3PY -0.00184 -0.00395 0.03476 -0.00192 -0.00587 24 3PZ 0.02551 -0.01543 -0.02266 0.00160 0.01443 25 4XX 0.01481 0.00006 0.00692 0.01304 -0.00370 26 4YY -0.01745 -0.01586 -0.00668 0.00048 0.00370 27 4ZZ 0.00054 0.01177 -0.00485 -0.01692 0.00294 28 4XY 0.00937 -0.01245 0.00313 -0.01372 -0.00039 29 4XZ -0.00077 0.00899 0.01429 0.00177 -0.00406 30 4YZ -0.00034 -0.00078 -0.00621 0.00367 -0.00093 31 3 H 1S -0.07156 -0.05622 0.06235 -0.03199 0.03328 32 2S -0.07552 -0.05651 0.04333 -0.05765 0.04333 33 4 Cl 1S -0.00025 -0.00219 0.00091 -0.00077 0.00007 34 2S 0.00030 0.00710 -0.00252 0.00258 -0.00024 35 2PX -0.14666 0.01642 -0.08848 0.00552 -0.01222 36 2PY 0.08721 -0.07087 0.03493 -0.06716 0.06804 37 2PZ -0.00703 0.13066 -0.04241 -0.06761 0.15509 38 3S -0.00459 -0.02794 0.01361 -0.00965 0.00078 39 3PX 0.37622 -0.04068 0.22783 -0.01403 0.03161 40 3PY -0.22310 0.18678 -0.08926 0.17495 -0.17700 41 3PZ 0.01805 -0.33802 0.10881 0.17350 -0.40181 42 4S 0.01205 0.00283 -0.02704 0.00071 0.00375 43 4PX 0.19773 -0.02303 0.13624 -0.00506 0.01360 44 4PY -0.12935 0.08734 -0.03835 0.08753 -0.09457 45 4PZ 0.00851 -0.17583 0.05758 0.09719 -0.21536 46 5XX -0.00778 0.00175 -0.00098 0.00334 -0.00343 47 5YY 0.00701 -0.01135 0.00106 -0.00452 0.00194 48 5ZZ -0.00093 0.00136 0.00140 -0.00189 0.00232 49 5XY -0.00515 -0.00559 0.00159 -0.00421 0.00155 50 5XZ 0.00144 0.00482 0.00173 -0.00062 0.00160 51 5YZ -0.00137 0.00946 -0.00106 0.00082 0.00137 52 5 Cl 1S -0.00189 0.00011 -0.00124 0.00192 0.00008 53 2S 0.00502 -0.00056 0.00407 -0.00672 -0.00057 54 2PX -0.07348 -0.10203 -0.03587 -0.13453 0.06955 55 2PY -0.00344 -0.05553 0.07013 -0.07583 0.07085 56 2PZ 0.05608 0.02972 -0.08427 -0.16280 -0.11935 57 3S -0.02726 0.00133 -0.01573 0.02360 0.00010 58 3PX 0.19138 0.26288 0.09274 0.34594 -0.17981 59 3PY 0.00649 0.14211 -0.18285 0.19837 -0.18333 60 3PZ -0.14534 -0.07693 0.21622 0.42092 0.30986 61 4S 0.02188 -0.00304 0.00679 0.00079 0.00436 62 4PX 0.08183 0.14597 0.04822 0.18875 -0.10345 63 4PY 0.01388 0.07874 -0.08888 0.09944 -0.09878 64 4PZ -0.07354 -0.03973 0.12430 0.22437 0.16204 65 5XX -0.00144 -0.00324 0.00058 -0.00089 0.00129 66 5YY -0.00264 0.00074 -0.00764 0.00797 -0.00012 67 5ZZ -0.00437 0.00145 0.00267 -0.00181 -0.00122 68 5XY 0.01102 -0.00065 0.00377 -0.00253 0.00217 69 5XZ 0.00432 0.00260 0.00122 -0.00217 -0.00229 70 5YZ -0.00511 -0.00153 -0.00091 0.00827 0.00275 71 6 Cl 1S 0.00085 0.00231 -0.00144 -0.00152 0.00034 72 2S -0.00262 -0.00767 0.00469 0.00584 -0.00153 73 2PX -0.01405 -0.19318 -0.07776 0.10892 0.01733 74 2PY 0.01098 -0.06306 0.04577 -0.08369 -0.17247 75 2PZ 0.00494 -0.00358 -0.04436 -0.05434 0.01110 76 3S 0.01160 0.03001 -0.01892 -0.01678 0.00326 77 3PX 0.03571 0.49781 0.19932 -0.28306 -0.04408 78 3PY -0.02666 0.16245 -0.11919 0.21626 0.44805 79 3PZ -0.01297 0.00633 0.11524 0.14358 -0.02895 80 4S -0.01308 -0.00858 0.01410 -0.01655 0.00524 81 4PX 0.02018 0.27394 0.11200 -0.14200 -0.03076 82 4PY -0.02567 0.08949 -0.05781 0.11382 0.23612 83 4PZ 0.00145 0.01472 0.05101 0.08055 -0.01992 84 5XX 0.00105 -0.00053 0.00230 0.00147 0.00039 85 5YY -0.00229 -0.00277 0.00056 0.00267 -0.00069 86 5ZZ 0.00314 0.00887 -0.00637 -0.00900 0.00051 87 5XY 0.00284 -0.00362 -0.00283 -0.00187 -0.00331 88 5XZ 0.00131 -0.00501 0.00070 0.00678 -0.00178 89 5YZ -0.00013 -0.00201 0.00157 -0.00170 -0.00233 90 7 O 1S 0.00966 0.00707 -0.00069 0.01641 -0.00175 91 2S -0.01148 -0.01336 -0.00126 -0.02974 0.00377 92 2PX 0.01821 -0.01082 -0.20228 -0.01104 -0.02472 93 2PY -0.11348 0.04546 -0.15943 0.02959 -0.07186 94 2PZ -0.21338 -0.05441 0.33807 -0.11954 0.04876 95 3S -0.04285 -0.04794 0.00628 -0.10693 0.01371 96 3PX 0.01587 -0.00677 -0.14377 -0.00120 -0.02418 97 3PY -0.07104 0.03060 -0.13044 0.03348 -0.05052 98 3PZ -0.16289 -0.03779 0.25403 -0.07891 0.03700 99 4XX 0.00016 0.00433 0.00919 0.00483 -0.00207 100 4YY 0.00236 -0.00021 0.00868 -0.00129 0.00211 101 4ZZ 0.01068 0.00104 -0.01905 0.00819 -0.00134 102 4XY -0.00270 -0.00142 0.00602 -0.00143 0.00272 103 4XZ 0.00482 0.00210 -0.00032 0.00393 -0.00027 104 4YZ 0.00814 -0.00112 -0.00512 0.00120 0.00103 105 8 H 1S 0.03985 0.02452 0.00951 0.04103 -0.00737 106 2S -0.00136 0.03210 0.02625 0.03984 -0.02079 107 9 O 1S -0.01701 -0.01057 -0.00176 -0.01033 0.00505 108 2S 0.03764 0.01826 0.00302 0.02457 -0.01266 109 2PX 0.27913 -0.07830 -0.18656 -0.01939 0.13019 110 2PY -0.26744 0.06164 -0.10501 -0.03093 -0.07043 111 2PZ -0.01940 -0.00542 -0.06872 -0.05204 0.05695 112 3S 0.07098 0.08422 -0.02793 0.04251 -0.01731 113 3PX 0.20291 -0.06378 -0.15442 -0.01303 0.10049 114 3PY -0.20228 0.05315 -0.07130 -0.02532 -0.05211 115 3PZ -0.00144 -0.00010 -0.05459 -0.03717 0.04091 116 4XX 0.00861 -0.00366 0.00058 0.00182 0.00158 117 4YY -0.01352 0.00061 -0.00075 -0.00147 -0.00388 118 4ZZ -0.00180 -0.00453 -0.00098 -0.00282 0.00333 119 4XY 0.00711 0.00017 -0.00668 0.00129 0.00227 120 4XZ 0.01121 -0.00286 -0.00829 0.00024 0.00351 121 4YZ -0.00758 0.00279 -0.00443 -0.00210 -0.00132 122 10 H 1S -0.04025 -0.01268 -0.00995 -0.02152 0.01389 123 2S -0.04792 -0.05370 0.02554 -0.01857 0.00773 41 42 43 44 45 (A)--O (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- -0.29953 -0.04224 -0.00402 0.00057 0.06678 1 1 C 1S -0.00191 0.00491 -0.00174 0.00284 0.00302 2 2S 0.00806 -0.02233 0.00952 -0.00607 0.00277 3 2PX 0.05045 -0.05753 -0.04481 0.01051 -0.04211 4 2PY -0.01761 -0.00368 0.02682 0.08643 0.03024 5 2PZ 0.07869 -0.05511 0.05825 -0.01306 0.11014 6 3S 0.01116 0.07848 -0.05921 -0.00490 -0.12171 7 3PX 0.00179 -0.01625 -0.11028 0.05439 -0.09169 8 3PY 0.04060 -0.00234 0.02290 0.08488 0.03506 9 3PZ 0.02180 -0.03385 0.08295 0.00574 0.19965 10 4XX 0.01176 0.00176 -0.01329 0.00415 -0.00183 11 4YY -0.00094 -0.00070 -0.00381 0.00184 0.00402 12 4ZZ -0.01166 0.00153 0.02167 -0.00567 0.00551 13 4XY 0.01501 -0.00128 0.00657 0.02263 0.00416 14 4XZ 0.01178 0.00438 0.01350 -0.00311 0.00763 15 4YZ -0.00701 -0.00028 0.00086 0.00525 0.00294 16 2 C 1S -0.02114 -0.15204 0.00642 -0.00475 0.00031 17 2S 0.04903 0.30189 -0.01426 0.01341 0.00575 18 2PX -0.10456 0.24956 -0.23950 0.09303 0.11876 19 2PY 0.00056 -0.01982 0.14026 0.52422 -0.08618 20 2PZ -0.04936 0.16635 0.45385 -0.12178 -0.10806 21 3S 0.10535 1.31495 -0.03724 0.01973 0.00481 22 3PX -0.05425 0.40304 -0.42866 0.17696 0.19600 23 3PY -0.02303 -0.02738 0.23183 0.88771 -0.14615 24 3PZ -0.01858 0.27495 0.76438 -0.20789 -0.19440 25 4XX 0.00527 -0.00689 0.00639 -0.00218 0.01002 26 4YY -0.00525 -0.01222 0.01196 -0.00446 -0.00269 27 4ZZ -0.00445 -0.01116 -0.01718 0.00611 -0.00857 28 4XY 0.00487 0.00024 -0.00582 -0.01808 -0.00532 29 4XZ 0.00329 0.00400 -0.00076 -0.00064 -0.00214 30 4YZ 0.00080 -0.00024 0.00344 0.00701 -0.00142 31 3 H 1S -0.07220 0.01738 0.06037 -0.01680 -0.03170 32 2S -0.08791 0.00463 0.29203 -0.05454 0.23363 33 4 Cl 1S -0.00034 -0.01095 0.00364 -0.01910 -0.00378 34 2S 0.00044 0.05456 -0.01954 0.09092 0.00933 35 2PX -0.13186 -0.04442 0.00381 -0.08919 -0.00736 36 2PY 0.07507 -0.09876 0.04382 -0.10376 -0.00654 37 2PZ -0.00697 0.04199 0.02017 0.02846 0.00045 38 3S -0.00656 -0.10455 0.03114 -0.19424 -0.06148 39 3PX 0.34300 0.11966 -0.01016 0.24069 0.02440 40 3PY -0.19584 0.26445 -0.11808 0.28082 0.01717 41 3PZ 0.01785 -0.11271 -0.05314 -0.07686 -0.00318 42 4S 0.01794 -0.30619 0.14934 -0.54697 0.04586 43 4PX 0.17521 0.17345 -0.03982 0.42644 -0.03187 44 4PY -0.10663 0.39366 -0.21105 0.54067 0.03968 45 4PZ 0.01512 -0.16076 -0.08406 -0.15475 0.02492 46 5XX 0.00219 -0.01419 0.02029 0.01840 -0.01094 47 5YY -0.00075 0.04694 -0.04267 0.03099 0.00855 48 5ZZ -0.00246 -0.01645 0.01533 -0.03083 -0.00821 49 5XY 0.00051 0.03593 -0.01885 0.06875 -0.00439 50 5XZ 0.00157 -0.01472 -0.02471 -0.02186 0.00798 51 5YZ 0.00005 -0.03856 -0.02174 -0.02143 0.00383 52 5 Cl 1S 0.00009 -0.01151 0.01319 0.01248 -0.00705 53 2S 0.00076 0.05705 -0.06452 -0.05890 0.02924 54 2PX 0.05470 -0.04606 0.05054 0.06611 -0.01571 55 2PY 0.07949 0.09867 -0.09244 -0.05366 0.02567 56 2PZ -0.02581 0.05058 -0.00733 -0.03780 0.01185 57 3S 0.00458 -0.11081 0.12952 0.12809 -0.08437 58 3PX -0.14324 0.12399 -0.13637 -0.17831 0.04328 59 3PY -0.20832 -0.26424 0.24974 0.14591 -0.06578 60 3PZ 0.06635 -0.13555 0.02077 0.10150 -0.03336 61 4S -0.02622 -0.31535 0.40974 0.34769 -0.13270 62 4PX -0.05288 0.17737 -0.25158 -0.31216 0.08573 63 4PY -0.11226 -0.39296 0.45942 0.28765 -0.19015 64 4PZ 0.03618 -0.19672 0.05343 0.19219 -0.04708 65 5XX 0.00244 -0.01434 0.00767 -0.02633 -0.01009 66 5YY -0.00080 0.04244 -0.05279 0.00487 0.02306 67 5ZZ -0.00125 -0.01147 0.02962 0.01057 -0.01176 68 5XY -0.00106 -0.03512 0.05103 0.04143 -0.01763 69 5XZ -0.00118 -0.01739 -0.00369 0.03486 -0.00566 70 5YZ -0.00268 0.04517 -0.00099 -0.03032 0.01201 71 6 Cl 1S 0.00026 -0.01266 -0.01783 0.00552 -0.00388 72 2S 0.00043 0.06268 0.08363 -0.02663 0.00336 73 2PX 0.00278 0.03607 -0.00269 0.00194 -0.02788 74 2PY -0.02083 0.00553 0.01719 0.03289 -0.00885 75 2PZ -0.02547 -0.12231 -0.12536 0.04015 0.00985 76 3S 0.00717 -0.12202 -0.18449 0.05528 -0.07986 77 3PX -0.00874 -0.09554 0.00699 -0.00447 0.08161 78 3PY 0.05400 -0.01489 -0.04629 -0.08751 0.02330 79 3PZ 0.06604 0.32804 0.33880 -0.10821 -0.02452 80 4S -0.02530 -0.35302 -0.48051 0.16414 0.20122 81 4PX 0.00996 -0.15021 -0.01736 -0.00415 0.02056 82 4PY 0.03171 -0.02069 -0.07204 -0.13911 0.04471 83 4PZ 0.05270 0.49714 0.62820 -0.21323 -0.13457 84 5XX -0.00091 -0.01884 -0.03337 0.01006 0.02018 85 5YY 0.00071 -0.03295 -0.02734 0.01297 -0.00061 86 5ZZ 0.00200 0.07000 0.07626 -0.02898 -0.03922 87 5XY 0.00006 0.00142 -0.00191 -0.00453 0.00573 88 5XZ 0.00309 -0.03864 0.00366 -0.00304 0.01063 89 5YZ 0.00005 -0.00515 -0.02173 -0.04905 0.01167 90 7 O 1S 0.00050 -0.01040 0.03010 0.01871 0.07116 91 2S 0.00255 0.02222 -0.05205 -0.03651 -0.10384 92 2PX 0.14628 0.00553 0.00532 -0.02315 0.25153 93 2PY 0.26941 0.00135 0.05572 0.02665 0.01960 94 2PZ -0.20765 0.01785 0.04215 0.02653 0.10378 95 3S -0.03669 0.06964 -0.29392 -0.16352 -0.86013 96 3PX 0.10953 -0.00100 0.04604 -0.01281 0.43615 97 3PY 0.20143 0.00574 0.07508 0.02624 0.03571 98 3PZ -0.15251 0.01405 0.05855 0.03951 0.20440 99 4XX -0.00006 -0.00424 0.01147 0.00990 0.02028 100 4YY -0.00881 -0.00081 0.00569 0.00100 0.02808 101 4ZZ 0.01229 -0.00151 0.00788 0.00132 0.02648 102 4XY -0.01008 0.00061 -0.00385 -0.00296 -0.00649 103 4XZ 0.00001 -0.00140 0.00117 0.00080 -0.00985 104 4YZ -0.00286 0.00174 -0.00437 -0.00135 -0.00839 105 8 H 1S 0.00006 -0.02353 0.04617 0.03829 0.12462 106 2S 0.03034 -0.07215 0.25943 0.14128 1.25572 107 9 O 1S -0.00510 -0.00127 0.01013 -0.01873 0.03716 108 2S 0.01155 0.00826 -0.02063 0.03979 -0.06808 109 2PX -0.26756 0.03457 -0.00671 0.10259 0.07990 110 2PY 0.25512 -0.00876 -0.03580 0.05585 -0.04372 111 2PZ -0.05245 0.02991 0.00615 0.01895 -0.13460 112 3S 0.04272 -0.00701 -0.08920 0.16606 -0.40966 113 3PX -0.19847 0.02984 -0.00350 0.10045 0.08897 114 3PY 0.18500 -0.01460 -0.05496 0.07024 -0.05444 115 3PZ -0.03882 0.02979 -0.01044 0.02170 -0.25427 116 4XX -0.00536 -0.00045 0.00239 -0.00770 0.01332 117 4YY 0.00931 0.00093 -0.00027 -0.00027 0.00812 118 4ZZ -0.00603 0.00381 0.00307 -0.00110 0.00214 119 4XY -0.00447 0.00065 -0.00091 -0.00019 -0.00306 120 4XZ -0.00749 -0.00023 0.00225 0.00117 0.00583 121 4YZ 0.00698 -0.00189 -0.00037 0.00183 -0.00364 122 10 H 1S -0.00874 0.00854 0.00265 -0.00481 0.05471 123 2S -0.03357 -0.00680 0.03522 -0.07535 0.60954 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.08299 0.13219 0.15975 0.20582 0.23011 1 1 C 1S -0.01866 0.09883 0.08330 -0.01094 -0.14218 2 2S 0.03496 -0.17060 -0.10059 0.00292 0.27810 3 2PX -0.03356 -0.04938 -0.42913 -0.01530 -0.30010 4 2PY -0.15226 -0.09392 0.05792 0.44037 -0.03567 5 2PZ -0.07853 0.34826 -0.23304 0.06158 0.28133 6 3S 0.27279 -1.51879 -1.55433 0.19758 1.87826 7 3PX -0.03030 -0.25871 -1.36874 0.15130 -0.86088 8 3PY -0.35717 -0.18680 0.17228 1.68207 -0.12123 9 3PZ -0.30512 0.99795 -0.66877 0.38304 0.73355 10 4XX 0.00013 0.00606 0.00989 0.00385 -0.00295 11 4YY -0.00080 0.00865 -0.00314 -0.00546 -0.03247 12 4ZZ -0.00187 0.00687 0.00268 0.00123 0.03731 13 4XY -0.00717 -0.00641 0.00224 0.02474 -0.00888 14 4XZ 0.00982 -0.00565 0.01940 0.00334 0.01775 15 4YZ 0.01060 0.00335 -0.00507 -0.01974 -0.01017 16 2 C 1S -0.00563 -0.01370 -0.09447 0.00853 0.02215 17 2S 0.01927 0.04285 0.09281 0.02989 -0.03723 18 2PX -0.04762 0.00621 -0.28090 -0.00485 0.09554 19 2PY 0.10635 0.04675 -0.00333 -0.07745 0.03984 20 2PZ 0.00974 -0.07623 -0.20285 0.01144 -0.09396 21 3S 0.06073 0.06894 1.71331 -0.39425 -0.14407 22 3PX -0.07205 0.00178 -1.37344 0.21685 0.55537 23 3PY 0.32149 0.13069 -0.07434 -0.73262 0.07467 24 3PZ 0.05782 -0.32748 -0.75926 0.02078 -0.20753 25 4XX 0.00170 0.00619 -0.03489 0.00574 0.04312 26 4YY 0.00316 -0.00760 0.02147 -0.00258 -0.00664 27 4ZZ -0.00462 -0.00143 -0.00376 -0.00203 -0.02995 28 4XY 0.00950 0.00779 -0.00168 -0.03166 0.00896 29 4XZ 0.00219 -0.01216 -0.03643 0.00069 -0.01164 30 4YZ 0.00596 0.00283 -0.00108 -0.02200 0.00259 31 3 H 1S -0.04764 0.07402 -0.00546 -0.00875 0.04239 32 2S -0.51330 1.98419 0.00033 0.28159 0.10902 33 4 Cl 1S -0.00028 -0.00749 0.00268 -0.00821 0.00542 34 2S 0.00708 0.02243 -0.00388 0.00669 -0.00179 35 2PX 0.00327 -0.00775 -0.02174 -0.02117 0.01783 36 2PY -0.00853 -0.02001 0.01309 -0.00366 0.00631 37 2PZ 0.02210 -0.02239 -0.00915 -0.02118 0.01562 38 3S 0.01240 -0.11262 0.05062 -0.17336 0.11982 39 3PX -0.01271 0.02382 0.05590 0.06325 -0.05546 40 3PY 0.02307 0.05620 -0.04545 0.01674 -0.03113 41 3PZ -0.06687 0.07438 0.02214 0.06304 -0.04831 42 4S -0.15497 -0.01670 0.00360 0.48992 -0.33323 43 4PX 0.09063 0.05565 0.16100 -0.16597 0.03713 44 4PY 0.09588 0.11253 -0.04620 -0.24293 0.23294 45 4PZ -0.04161 -0.02931 0.14151 0.10573 -0.04061 46 5XX 0.00060 -0.02070 0.05094 0.01342 -0.02965 47 5YY 0.00810 0.01429 -0.01402 -0.04309 0.06081 48 5ZZ -0.00011 -0.00832 -0.02305 -0.00757 0.00246 49 5XY 0.01293 0.01729 0.05578 -0.01858 -0.00072 50 5XZ -0.01663 0.00337 -0.01108 0.04770 -0.00814 51 5YZ -0.01346 0.00937 0.04759 0.02726 -0.02597 52 5 Cl 1S 0.00128 -0.00877 0.00319 0.00209 0.00574 53 2S -0.01168 0.01974 -0.00206 0.00132 -0.00816 54 2PX -0.00399 -0.01676 -0.01771 0.02452 0.01266 55 2PY -0.01981 0.01428 -0.01098 0.00288 -0.00694 56 2PZ -0.00021 -0.03287 -0.00455 0.02157 0.01209 57 3S -0.00199 -0.14884 0.06752 0.05319 0.11143 58 3PX 0.01316 0.05395 0.04533 -0.06810 -0.03553 59 3PY 0.05642 -0.04254 0.04068 -0.00657 0.02514 60 3PZ -0.00306 0.10441 0.00957 -0.06317 -0.03988 61 4S 0.19273 0.13742 -0.11126 -0.32732 -0.23178 62 4PX -0.08729 -0.01383 0.19929 0.07079 -0.02378 63 4PY 0.13619 -0.02329 -0.04077 -0.21183 -0.13660 64 4PZ 0.07347 0.01145 0.10047 -0.13690 -0.01797 65 5XX 0.01072 -0.01655 0.04207 -0.04472 -0.02317 66 5YY -0.01754 -0.00104 0.00257 0.03534 0.03980 67 5ZZ -0.00142 -0.01011 -0.02647 0.01899 0.00634 68 5XY 0.01409 -0.00639 -0.05851 0.00575 0.01498 69 5XZ 0.00741 0.01841 -0.02645 -0.03907 0.00488 70 5YZ -0.01050 -0.02094 -0.03711 0.03449 0.01835 71 6 Cl 1S -0.00945 -0.00233 0.00276 -0.00891 0.00522 72 2S 0.02945 0.00257 -0.00787 0.01902 -0.02040 73 2PX -0.03902 -0.00927 -0.03096 -0.01657 -0.00317 74 2PY -0.02086 -0.00465 0.00001 -0.00862 0.00606 75 2PZ -0.00677 -0.00239 -0.00111 -0.00232 -0.00628 76 3S -0.13962 -0.04796 0.04349 -0.15697 0.06848 77 3PX 0.11555 0.01999 0.08958 0.05342 0.00287 78 3PY 0.06368 0.01604 0.00008 0.02515 -0.02085 79 3PZ 0.01384 0.00474 0.00243 0.00204 0.03734 80 4S 0.03832 0.18018 0.02330 0.18056 0.13017 81 4PX 0.02804 0.09473 0.18535 -0.01953 0.01681 82 4PY -0.02917 -0.01639 0.01062 0.08725 0.01084 83 4PZ 0.07877 -0.11129 0.00478 -0.00869 -0.26297 84 5XX 0.01014 0.00706 -0.04204 0.00965 0.04226 85 5YY -0.00814 -0.00255 0.01421 -0.01615 0.00441 86 5ZZ -0.01461 -0.01167 0.03132 -0.01779 -0.04799 87 5XY 0.02228 0.00217 -0.00469 0.00388 -0.00651 88 5XZ 0.01272 0.02698 0.06992 0.00439 0.02525 89 5YZ -0.00437 -0.00274 0.00230 0.03044 -0.00052 90 7 O 1S -0.03744 -0.02972 -0.00073 0.04853 0.05057 91 2S 0.03157 0.04681 0.00478 -0.07169 -0.06688 92 2PX -0.05657 -0.01377 0.01695 -0.26322 -0.11915 93 2PY 0.02478 -0.03819 0.05429 0.14582 0.30556 94 2PZ -0.12524 -0.13789 0.07708 0.05725 -0.00061 95 3S 0.55377 0.35624 -0.02430 -0.74614 -0.69782 96 3PX -0.09379 -0.01931 0.08898 -0.56230 -0.22536 97 3PY -0.02860 -0.03525 0.08790 0.40630 0.63123 98 3PZ -0.14549 -0.27471 0.11789 0.13390 0.00518 99 4XX -0.02254 -0.01373 -0.00931 0.02185 0.00368 100 4YY -0.02024 -0.01290 0.00251 0.00356 0.02781 101 4ZZ -0.01582 -0.00200 0.00778 0.01241 0.02141 102 4XY 0.00293 0.00352 0.00805 0.00357 -0.01354 103 4XZ 0.00501 0.00963 -0.00104 -0.00689 0.00529 104 4YZ 0.00193 -0.00629 0.01021 -0.00729 -0.00552 105 8 H 1S -0.07094 -0.03701 -0.04627 -0.04025 -0.04329 106 2S -0.56682 -0.36681 -0.14826 -0.50309 -0.33401 107 9 O 1S 0.08138 0.00508 0.00263 -0.04232 0.05890 108 2S -0.10855 -0.01570 -0.00743 0.04824 -0.08632 109 2PX 0.00012 -0.02265 0.11761 0.16700 -0.13692 110 2PY -0.01386 0.02581 -0.03413 0.08796 -0.31657 111 2PZ -0.25335 -0.05710 0.06188 -0.18296 0.08710 112 3S -1.03124 -0.07532 -0.00462 0.67091 -0.81426 113 3PX -0.00113 -0.00391 0.22325 0.41632 -0.26669 114 3PY -0.06130 -0.00402 -0.07894 0.29164 -0.66664 115 3PZ -0.39566 -0.15379 0.12623 -0.36551 0.15252 116 4XX 0.03621 -0.00091 -0.00689 -0.02068 0.01267 117 4YY 0.03375 -0.00443 -0.00178 -0.00219 0.02517 118 4ZZ 0.02429 -0.00264 0.01039 -0.02433 0.01481 119 4XY 0.00026 -0.00174 -0.00394 0.00727 0.00763 120 4XZ -0.00697 0.00298 0.00973 0.01437 0.00916 121 4YZ -0.01083 0.01031 -0.01214 0.00128 -0.00548 122 10 H 1S 0.16072 0.00652 0.02056 -0.00232 -0.04971 123 2S 1.28180 0.06347 -0.03088 0.46263 -0.36980 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.29864 0.36232 0.37026 0.40210 0.40809 1 1 C 1S -0.01298 -0.00732 0.01410 -0.02374 0.01239 2 2S -0.03708 0.04572 -0.06775 0.11943 -0.04165 3 2PX -0.14227 -0.03605 0.11643 -0.18432 0.07316 4 2PY -0.03868 0.24324 0.04114 0.01500 0.13573 5 2PZ -0.09558 0.02082 -0.00739 0.07328 -0.01290 6 3S 0.31556 0.01618 -0.12029 0.15564 -0.15890 7 3PX -0.12697 0.06979 -0.26510 0.24830 -0.07356 8 3PY -0.13710 -0.24276 -0.09827 0.09078 0.16968 9 3PZ -0.13516 -0.08550 0.26579 -0.05280 0.03548 10 4XX 0.01171 0.00630 -0.01021 0.02551 -0.00956 11 4YY -0.01251 -0.00451 0.00559 -0.00755 0.00337 12 4ZZ -0.00483 -0.00235 0.00686 -0.02032 0.00626 13 4XY -0.00791 0.02227 0.00248 -0.01249 -0.01549 14 4XZ 0.00630 0.00258 -0.00459 -0.01285 0.00221 15 4YZ -0.00226 -0.00852 -0.00192 -0.00623 -0.01292 16 2 C 1S 0.00631 0.00043 0.00088 0.00282 -0.00323 17 2S 0.15523 0.00285 -0.01780 -0.04240 0.03353 18 2PX -0.00362 -0.00603 0.05105 0.05166 -0.00234 19 2PY 0.01186 0.01074 0.01149 -0.04856 -0.18254 20 2PZ -0.00418 0.01116 -0.04046 -0.16944 0.07147 21 3S -1.02971 -0.02396 0.08101 0.09496 -0.08422 22 3PX -0.38669 -0.04721 0.11091 -0.18520 0.00758 23 3PY 0.05536 0.42830 0.11804 0.19239 0.58119 24 3PZ -0.20303 0.12207 -0.41745 0.67200 -0.27869 25 4XX 0.00614 -0.00105 0.00849 -0.03000 0.01229 26 4YY -0.01178 -0.00039 -0.00904 -0.05996 0.02353 27 4ZZ -0.00882 0.00179 -0.00142 0.08739 -0.03528 28 4XY 0.00404 -0.00836 -0.00315 0.03538 0.07361 29 4XZ 0.01211 0.00213 -0.00410 -0.01083 0.00765 30 4YZ 0.00243 -0.00083 0.00202 -0.02723 -0.04804 31 3 H 1S -0.04732 -0.02520 0.07960 -0.08444 0.03631 32 2S -0.31304 -0.07063 0.27500 -0.03621 0.05920 33 4 Cl 1S -0.03760 0.02844 0.02867 -0.00104 -0.00127 34 2S 0.05314 -0.04392 -0.04160 0.00019 0.02612 35 2PX 0.04142 0.00903 -0.06291 0.04590 0.08693 36 2PY -0.02341 -0.10995 -0.02564 -0.05838 0.11945 37 2PZ 0.04006 -0.04228 0.11591 -0.10493 -0.05276 38 3S -0.73757 0.55495 0.56601 -0.02386 0.03147 39 3PX -0.15208 -0.02925 0.23930 -0.16859 -0.33784 40 3PY 0.07777 0.42159 0.10162 0.21346 -0.47278 41 3PZ -0.14089 0.15487 -0.43793 0.37978 0.20378 42 4S 1.08573 -0.77368 -0.79582 0.06833 -0.45983 43 4PX 0.04154 0.10248 -0.18059 0.13929 0.57521 44 4PY -0.24039 -0.37448 -0.01676 -0.22055 0.81571 45 4PZ 0.17314 -0.18391 0.45474 -0.33489 -0.27391 46 5XX -0.05545 0.04926 0.02335 -0.00094 0.00702 47 5YY -0.06838 0.03537 0.05329 0.04734 0.07450 48 5ZZ -0.02651 0.01428 0.02994 -0.05295 -0.03366 49 5XY -0.03873 0.01330 0.03035 -0.01748 0.06319 50 5XZ -0.00627 -0.00908 0.01000 0.03604 -0.00047 51 5YZ 0.01595 -0.01058 -0.00028 0.04391 -0.03147 52 5 Cl 1S -0.03807 -0.03872 0.00966 0.00110 0.00440 53 2S 0.05178 0.05836 -0.01327 -0.02152 -0.02286 54 2PX 0.03772 0.02331 -0.05374 -0.02819 -0.09932 55 2PY 0.02308 -0.10531 -0.04342 0.13240 0.04907 56 2PZ 0.03990 -0.01106 0.11222 -0.01969 0.14288 57 3S -0.75151 -0.75894 0.19263 -0.02461 0.04823 58 3PX -0.13942 -0.09204 0.20285 0.11743 0.37789 59 3PY -0.07977 0.40537 0.16295 -0.51165 -0.20389 60 3PZ -0.14277 0.04689 -0.42367 0.05730 -0.53451 61 4S 1.14315 1.07111 -0.28071 0.36962 0.24566 62 4PX 0.02428 -0.00317 -0.18580 -0.30137 -0.52626 63 4PY 0.27631 -0.31216 -0.22005 0.77352 0.46924 64 4PZ 0.21681 -0.02016 0.45680 0.05668 0.59871 65 5XX -0.04729 -0.05527 -0.00654 0.00026 -0.00061 66 5YY -0.07712 -0.05712 0.02919 -0.01968 -0.08362 67 5ZZ -0.03234 -0.02605 0.01455 -0.02046 0.06705 68 5XY 0.04115 0.02851 -0.02158 0.05847 0.02540 69 5XZ 0.00670 0.00715 0.01886 0.03525 -0.01547 70 5YZ -0.02808 -0.01240 -0.00532 -0.06086 -0.00998 71 6 Cl 1S -0.03440 0.01022 -0.03876 -0.00328 0.00121 72 2S 0.04456 -0.01477 0.05469 0.03207 -0.01138 73 2PX 0.07352 0.01603 -0.00515 -0.02145 0.03167 74 2PY 0.00802 -0.13183 -0.02377 -0.06389 -0.13351 75 2PZ -0.00754 -0.02811 0.10284 0.19443 -0.08270 76 3S -0.68500 0.20158 -0.76880 -0.00041 0.00069 77 3PX -0.26337 -0.05941 0.02426 0.08589 -0.12098 78 3PY -0.02819 0.49554 0.09144 0.23515 0.48921 79 3PZ 0.02395 0.10729 -0.39351 -0.75761 0.31803 80 4S 1.06186 -0.28584 1.10435 -0.50807 0.20640 81 4PX 0.27262 0.05236 -0.03975 -0.15215 0.15304 82 4PY 0.02466 -0.54259 -0.10633 -0.23255 -0.43656 83 4PZ -0.25522 -0.07086 0.24297 1.26353 -0.51850 84 5XX -0.03884 0.00564 -0.03572 -0.02540 0.00441 85 5YY -0.00800 0.00870 -0.01684 -0.04816 0.01618 86 5ZZ -0.09831 0.02416 -0.09523 0.11737 -0.03391 87 5XY -0.00672 -0.01514 -0.01187 -0.01333 -0.04785 88 5XZ 0.00277 -0.00603 0.00052 -0.03355 0.01034 89 5YZ 0.00094 -0.01864 -0.00508 0.02243 0.07370 90 7 O 1S 0.00336 0.00499 -0.00097 0.00732 0.00393 91 2S -0.05210 0.00214 0.01938 0.01999 0.05292 92 2PX -0.03267 -0.00040 0.01549 0.03267 0.02221 93 2PY 0.00555 0.10160 -0.00972 0.06392 0.00418 94 2PZ -0.01241 0.06530 -0.05305 0.06606 0.04699 95 3S 0.05929 0.03206 -0.05298 -0.12311 -0.18952 96 3PX 0.01969 -0.02318 0.02841 -0.11503 -0.06240 97 3PY 0.03392 -0.00475 0.02292 0.04690 0.05726 98 3PZ 0.02244 -0.00900 -0.00706 0.01134 -0.00614 99 4XX -0.01856 0.01293 0.00582 0.00205 0.01877 100 4YY -0.01401 0.02070 -0.00865 0.03635 0.01744 101 4ZZ -0.01242 -0.00030 0.01231 0.00557 0.02315 102 4XY 0.00839 -0.02508 -0.00301 -0.00287 -0.00398 103 4XZ 0.00498 -0.01141 0.00564 -0.01216 -0.00752 104 4YZ 0.00667 0.00816 -0.00336 0.00524 -0.00104 105 8 H 1S 0.00373 -0.02033 0.03063 -0.06783 -0.01970 106 2S -0.04022 0.06426 -0.04058 0.09217 0.01575 107 9 O 1S 0.00307 -0.00434 -0.01160 0.00542 -0.01688 108 2S -0.03163 -0.01099 0.07088 -0.02514 -0.01351 109 2PX -0.07895 -0.00121 -0.02375 -0.00566 -0.03290 110 2PY -0.03851 0.07291 0.03546 -0.05680 0.06328 111 2PZ 0.07191 -0.00451 0.03328 0.03432 -0.03885 112 3S 0.00184 0.01512 -0.04159 0.04199 0.25524 113 3PX -0.06134 0.00771 0.00214 -0.03794 0.11307 114 3PY -0.10235 0.00628 -0.03990 0.00359 0.08504 115 3PZ 0.14058 0.02723 0.05448 0.00845 0.01537 116 4XX -0.00825 -0.01592 0.01515 -0.00394 -0.01168 117 4YY -0.00490 -0.00826 0.00131 0.01953 -0.02566 118 4ZZ -0.01005 -0.00825 0.01433 -0.01485 -0.01819 119 4XY -0.00535 -0.01879 -0.00765 0.00489 -0.00737 120 4XZ 0.00308 0.00740 0.01000 -0.00448 0.01289 121 4YZ -0.00551 0.00513 0.00895 -0.00713 0.00481 122 10 H 1S -0.05155 -0.00400 -0.05401 -0.04811 -0.03224 123 2S -0.26681 -0.03644 -0.24340 0.08580 -0.06314 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.42071 0.42752 0.47003 0.47918 0.49842 1 1 C 1S -0.01474 -0.00770 0.00015 -0.01567 -0.00799 2 2S 0.00185 0.11853 -0.00201 0.12395 0.11949 3 2PX -0.01637 0.11950 -0.02910 -0.11253 -0.21426 4 2PY 0.00438 0.00800 -0.53667 -0.06829 -0.10414 5 2PZ -0.03994 0.09860 -0.00234 0.10856 0.17600 6 3S 0.26242 -0.70509 -0.07823 -0.01620 -0.28362 7 3PX 0.19802 -0.02676 0.04737 0.11850 0.34112 8 3PY -0.00721 0.03128 0.48737 0.08049 0.13472 9 3PZ 0.11292 0.03666 -0.04514 0.00252 -0.11380 10 4XX -0.00856 -0.05769 -0.01181 0.02936 0.00568 11 4YY -0.00557 0.00129 -0.00504 0.01579 -0.01285 12 4ZZ -0.00082 0.01600 0.00870 -0.03594 -0.00292 13 4XY -0.00663 0.01173 -0.02025 0.00973 -0.00839 14 4XZ -0.00608 -0.01898 -0.00581 -0.00845 -0.01090 15 4YZ -0.00229 0.00355 0.00936 0.00388 0.00099 16 2 C 1S 0.02427 0.00915 -0.00106 0.00019 -0.00090 17 2S -0.33279 -0.27846 -0.00446 -0.00491 -0.00421 18 2PX -0.12575 0.17047 0.04906 -0.01294 -0.13914 19 2PY -0.00479 -0.01982 0.17925 0.00753 -0.04676 20 2PZ -0.01364 0.08407 0.01938 0.01230 0.39739 21 3S 1.00911 1.21799 -0.01163 0.08016 -0.05653 22 3PX 0.56267 -0.43601 -0.10312 -0.03544 0.24509 23 3PY 0.04907 -0.02849 -0.52180 -0.13042 0.03989 24 3PZ 0.11985 -0.25795 -0.04878 0.15353 -0.64881 25 4XX -0.02745 -0.00944 -0.00265 -0.00250 -0.02862 26 4YY 0.02368 0.02709 0.00523 -0.02660 -0.08102 27 4ZZ -0.01285 -0.01454 -0.00421 0.03598 0.11343 28 4XY 0.01087 -0.01055 0.00025 -0.02129 -0.01386 29 4XZ -0.02507 -0.02024 -0.00335 -0.00570 -0.01767 30 4YZ -0.00247 0.00494 0.02609 0.01059 0.00160 31 3 H 1S -0.00700 0.12537 0.02336 -0.12554 -0.03851 32 2S -0.03481 0.26262 -0.02676 0.10938 0.05009 33 4 Cl 1S -0.00846 0.00471 -0.00363 -0.00811 -0.01366 34 2S 0.01912 0.00364 0.00123 -0.00016 0.00107 35 2PX 0.00925 0.15763 -0.12633 -0.09181 0.01442 36 2PY 0.17890 0.02424 -0.01106 0.03964 -0.00140 37 2PZ -0.06766 0.04993 -0.12182 0.02304 0.09593 38 3S -0.14769 0.11896 -0.08555 -0.18948 -0.31262 39 3PX -0.03604 -0.61271 0.48063 0.36186 -0.04186 40 3PY -0.67201 -0.09435 0.03416 -0.14169 0.03570 41 3PZ 0.25504 -0.19278 0.47556 -0.09175 -0.40923 42 4S -0.10157 -0.28145 0.33958 0.38033 0.38845 43 4PX 0.17726 0.80819 -0.61810 -0.46107 0.05102 44 4PY 0.92866 0.19423 -0.18523 0.02029 -0.04624 45 4PZ -0.34367 0.22050 -0.44629 0.11202 0.69212 46 5XX -0.00384 0.05758 0.02252 -0.02541 0.02171 47 5YY -0.00402 -0.00200 -0.00927 -0.06702 -0.04507 48 5ZZ -0.02561 -0.02053 -0.02213 0.03514 -0.08421 49 5XY 0.03712 0.06367 -0.01406 -0.02607 -0.05545 50 5XZ -0.00166 0.00524 0.02180 0.05756 0.14866 51 5YZ -0.01783 0.00293 -0.02896 -0.00197 0.18205 52 5 Cl 1S -0.01134 0.01049 0.00471 0.00567 -0.00573 53 2S 0.01777 0.00230 -0.00040 -0.00206 -0.00010 54 2PX -0.00891 0.17132 0.12427 -0.07224 -0.01314 55 2PY -0.16523 -0.02869 -0.01869 -0.05482 -0.03720 56 2PZ -0.06176 0.03275 0.11904 -0.01386 0.08162 57 3S -0.21748 0.24949 0.11185 0.12761 -0.13083 58 3PX 0.03456 -0.66825 -0.47905 0.28198 0.06633 59 3PY 0.61526 0.11969 0.06842 0.21782 0.13616 60 3PZ 0.23030 -0.12287 -0.46375 0.05897 -0.34958 61 4S 0.06914 -0.52145 -0.35083 -0.23048 0.10156 62 4PX 0.05930 0.90155 0.64420 -0.28343 -0.08924 63 4PY -0.79719 -0.29483 -0.19645 -0.28338 -0.26067 64 4PZ -0.31071 0.10542 0.43713 -0.13010 0.59464 65 5XX -0.00844 0.05752 -0.00312 -0.02761 -0.01719 66 5YY -0.03025 0.03561 0.00890 0.02336 0.08171 67 5ZZ -0.01838 -0.01841 0.01587 0.03859 -0.11652 68 5XY -0.02472 -0.08489 -0.03830 -0.01408 0.03723 69 5XZ 0.00122 -0.01399 -0.03457 0.02249 0.13017 70 5YZ 0.00848 0.01773 -0.03397 0.03152 -0.14913 71 6 Cl 1S -0.00974 0.00538 -0.00124 0.01347 0.02234 72 2S 0.01261 -0.00192 -0.00030 -0.00229 -0.00063 73 2PX -0.07758 0.08086 -0.00965 0.22876 -0.08169 74 2PY -0.01158 -0.00700 -0.06403 -0.02593 -0.01100 75 2PZ 0.10480 0.06763 -0.01054 0.05399 0.00151 76 3S -0.19317 0.12268 -0.02936 0.30891 0.51188 77 3PX 0.28895 -0.32094 0.03659 -0.89683 0.35005 78 3PY 0.04198 0.02815 0.24454 0.10688 0.05018 79 3PZ -0.38925 -0.25836 0.04286 -0.22603 -0.07709 80 4S 0.13702 -0.24297 0.05758 -0.58237 -0.57008 81 4PX -0.34162 0.45029 -0.02137 1.01413 -0.53455 82 4PY -0.04392 -0.03945 -0.17104 -0.14344 -0.08084 83 4PZ 0.51636 0.39209 -0.06127 0.44218 0.10844 84 5XX -0.02810 0.01387 -0.00402 -0.02646 -0.04711 85 5YY -0.02148 -0.03263 0.00171 0.00819 -0.00781 86 5ZZ -0.00447 0.04287 -0.00782 0.10645 0.24079 87 5XY -0.01227 0.01539 -0.04968 0.04559 0.02474 88 5XZ 0.00989 0.06677 0.00762 0.03445 -0.18789 89 5YZ 0.00649 -0.01151 0.02137 -0.03615 -0.04260 90 7 O 1S -0.00008 -0.00570 -0.01043 0.00161 -0.00056 91 2S -0.03956 0.08965 0.02103 0.03453 -0.02967 92 2PX -0.02221 0.05025 0.01308 -0.04041 -0.00438 93 2PY -0.01831 0.03533 -0.13249 -0.02561 0.00612 94 2PZ -0.00822 0.01364 -0.00196 0.13293 0.02473 95 3S 0.06450 -0.04806 -0.06547 -0.08297 0.11538 96 3PX 0.00178 0.01878 0.01164 -0.04416 -0.03721 97 3PY 0.00807 -0.05836 -0.05116 0.03953 -0.05133 98 3PZ -0.00059 -0.03129 -0.00385 -0.04222 -0.00604 99 4XX -0.01512 0.02978 -0.01044 0.02349 -0.01473 100 4YY -0.01352 0.02836 -0.01547 0.03107 0.01671 101 4ZZ -0.01469 0.01656 0.00012 -0.01374 -0.02310 102 4XY 0.00022 -0.02507 0.04206 0.01096 0.00208 103 4XZ -0.00334 -0.00158 0.01038 -0.01762 -0.00588 104 4YZ -0.00018 -0.00721 -0.01979 0.00971 0.00245 105 8 H 1S 0.00086 0.03180 0.01424 -0.06317 -0.04146 106 2S 0.02128 0.04583 -0.03835 0.04343 0.07284 107 9 O 1S -0.00681 -0.00090 0.00694 0.02116 0.00246 108 2S -0.00354 0.07369 -0.02675 -0.09075 -0.07044 109 2PX -0.06007 0.08459 -0.04930 0.05251 -0.02389 110 2PY 0.00750 -0.01582 -0.13945 0.02713 -0.04128 111 2PZ 0.03728 -0.06194 -0.01368 0.01097 0.00804 112 3S 0.11052 -0.11151 0.16338 -0.11056 0.24882 113 3PX 0.00474 0.01900 -0.00863 -0.05601 -0.00686 114 3PY 0.00406 0.07898 -0.00952 -0.06514 0.05317 115 3PZ 0.02503 -0.11139 0.03084 -0.09551 0.00503 116 4XX -0.00367 0.02218 0.01321 -0.00910 -0.01913 117 4YY -0.00235 0.02179 0.01568 -0.00291 0.01291 118 4ZZ -0.01415 0.02637 -0.00877 -0.02353 -0.03650 119 4XY 0.00059 0.02161 0.04482 -0.00012 0.01491 120 4XZ -0.00154 -0.00340 -0.00480 -0.02219 -0.01029 121 4YZ 0.00182 0.00357 -0.01956 -0.01607 -0.00835 122 10 H 1S -0.04476 0.03322 -0.04347 0.03416 -0.02790 123 2S -0.11066 0.28185 0.00946 0.39826 0.07659 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.49993 0.50847 0.51497 0.53495 0.55622 1 1 C 1S -0.00025 -0.00510 0.02269 0.01918 0.00485 2 2S -0.00905 0.02590 -0.20285 -0.11571 -0.01431 3 2PX -0.00065 -0.02426 0.31239 0.06052 -0.63568 4 2PY 0.38958 0.02877 0.09075 -0.45249 0.03893 5 2PZ 0.03455 -0.00068 0.04963 -0.06039 -0.29077 6 3S 0.12239 -0.21268 0.96166 0.40626 0.76666 7 3PX 0.01758 0.08659 -0.70043 0.06414 1.77694 8 3PY -0.53093 0.30830 -0.55855 1.63567 -0.27011 9 3PZ 0.05545 0.01974 0.04365 0.23632 1.17736 10 4XX 0.01489 -0.01274 0.06309 0.02672 0.02463 11 4YY 0.00654 0.00827 0.01991 0.00179 -0.02920 12 4ZZ -0.01566 -0.00730 -0.02739 -0.00600 0.01430 13 4XY 0.02534 -0.00559 0.02505 -0.06235 -0.01298 14 4XZ 0.00604 -0.01850 0.06521 0.02562 0.01119 15 4YZ -0.00886 -0.00794 0.00100 0.00292 0.01437 16 2 C 1S 0.00063 0.00103 -0.00335 -0.00623 -0.00620 17 2S 0.01601 -0.02458 0.04269 0.05659 0.25454 18 2PX -0.11153 0.13470 -0.59016 -0.34738 -0.55962 19 2PY 0.26459 0.22946 -0.16584 0.48016 -0.15539 20 2PZ 0.06421 0.12112 -0.33609 -0.12993 0.13234 21 3S -0.00597 0.02059 0.40150 -0.01045 -1.39901 22 3PX 0.22586 -0.25747 1.00754 0.66946 1.77420 23 3PY -0.36248 -0.51242 0.44380 -1.32714 0.45318 24 3PZ -0.08103 -0.17599 0.56669 0.22133 -0.24364 25 4XX -0.00009 -0.00936 0.04346 0.01052 -0.03542 26 4YY -0.02194 0.00321 -0.05498 -0.00445 0.02771 27 4ZZ 0.02676 0.00932 0.00914 -0.01268 0.01377 28 4XY 0.07207 0.04573 -0.03271 0.06075 -0.00150 29 4XZ 0.00332 -0.01045 0.04595 0.01605 -0.05810 30 4YZ -0.05394 -0.04452 0.03646 -0.09587 0.02571 31 3 H 1S -0.04769 -0.01438 -0.09538 -0.01073 0.11852 32 2S 0.08100 0.02143 0.15853 0.14087 0.36135 33 4 Cl 1S 0.01434 0.00715 -0.00561 0.00612 0.01314 34 2S -0.00174 0.00169 -0.00827 0.00572 0.00381 35 2PX -0.09113 0.04772 0.03765 0.06572 0.01854 36 2PY 0.09271 -0.05356 -0.01184 -0.01638 0.00072 37 2PZ 0.03331 -0.09615 -0.02709 0.06727 -0.03781 38 3S 0.32823 0.16604 -0.14180 0.14788 0.32294 39 3PX 0.36316 -0.21363 -0.10596 -0.29091 -0.07058 40 3PY -0.40861 0.18751 0.08914 0.02260 0.00643 41 3PZ -0.12753 0.39712 0.10989 -0.27010 0.15009 42 4S -0.47018 -0.07625 -0.05880 0.05047 -1.00539 43 4PX -0.54548 0.25858 0.02023 0.16229 0.21621 44 4PY 0.67513 -0.30118 0.05942 -0.05506 0.44355 45 4PZ 0.16333 -0.46612 -0.36044 0.42908 -0.30167 46 5XX -0.13310 0.02863 -0.12676 0.01415 -0.04016 47 5YY 0.29003 0.00083 -0.03882 0.15710 0.04112 48 5ZZ -0.05040 0.04234 0.07663 -0.08570 0.07731 49 5XY -0.00857 0.11222 -0.18584 0.09264 0.01427 50 5XZ 0.00887 -0.03239 -0.03182 0.11846 0.05628 51 5YZ -0.00634 -0.05632 -0.10911 0.01256 -0.03844 52 5 Cl 1S -0.01775 -0.00644 0.00197 -0.00235 0.00847 53 2S 0.00023 -0.00155 -0.00280 -0.00996 0.00684 54 2PX 0.09455 -0.06756 0.04236 -0.01270 0.02490 55 2PY 0.07554 -0.06820 -0.02517 -0.01576 0.00897 56 2PZ 0.01470 0.08961 0.08350 -0.04886 -0.01589 57 3S -0.40887 -0.15021 0.03984 -0.06516 0.21348 58 3PX -0.36465 0.28350 -0.15222 0.10088 -0.11260 59 3PY -0.35344 0.25098 0.10619 0.00643 -0.02389 60 3PZ -0.07789 -0.37574 -0.33459 0.19503 0.06084 61 4S 0.50419 0.11572 -0.07198 -0.38608 -0.52178 62 4PX 0.51036 -0.27513 -0.03177 -0.06127 0.10173 63 4PY 0.53861 -0.31917 -0.25115 -0.24569 -0.23781 64 4PZ 0.12654 0.52386 0.32323 -0.53878 -0.07774 65 5XX 0.10328 0.01515 -0.10364 -0.12181 -0.03502 66 5YY -0.26528 -0.00755 0.14197 -0.11619 0.09169 67 5ZZ 0.01844 -0.07062 -0.03287 0.15267 0.02078 68 5XY 0.03234 0.05641 0.08942 0.19611 -0.06475 69 5XZ 0.06683 0.05829 0.06877 -0.08400 0.12523 70 5YZ -0.08210 -0.09744 0.04980 0.09187 -0.00051 71 6 Cl 1S 0.00682 0.00371 0.00753 0.00068 -0.01434 72 2S -0.00020 0.00076 -0.00252 0.00014 0.00599 73 2PX 0.01579 0.03391 0.01551 0.01282 0.04068 74 2PY 0.03474 0.17192 0.03613 -0.03723 0.02172 75 2PZ 0.01245 0.00954 0.03565 -0.00301 -0.03272 76 3S 0.15697 0.08728 0.17386 0.01743 -0.33444 77 3PX -0.05577 -0.13802 -0.04792 -0.04912 -0.17094 78 3PY -0.15012 -0.70702 -0.14250 0.13707 -0.08448 79 3PZ -0.06634 -0.05188 -0.12632 0.01877 0.10830 80 4S -0.22258 -0.10597 -0.48451 -0.10559 0.88000 81 4PX 0.00955 0.23001 -0.20337 -0.05310 0.13702 82 4PY 0.29859 1.05493 0.10352 0.04110 0.06315 83 4PZ 0.11888 0.09054 0.32614 0.03059 -0.54983 84 5XX -0.00048 -0.01651 0.07413 0.05664 0.09421 85 5YY -0.02060 -0.02675 -0.00526 -0.03486 -0.09900 86 5ZZ 0.07471 0.07556 -0.03683 -0.02163 -0.04135 87 5XY -0.03078 -0.06410 -0.01270 0.00873 -0.00773 88 5XZ -0.04632 0.04354 -0.15943 -0.06115 0.01430 89 5YZ 0.12914 0.25071 -0.04343 0.19303 -0.05488 90 7 O 1S 0.00212 0.00247 -0.00951 -0.00400 -0.00383 91 2S -0.04316 0.01574 0.10544 0.21892 -0.00690 92 2PX -0.03472 0.03296 -0.00091 0.13202 0.12573 93 2PY 0.03732 0.03280 -0.01641 -0.10848 0.00701 94 2PZ 0.02615 -0.01369 0.02583 0.04988 -0.07871 95 3S 0.20231 -0.11225 -0.14346 -0.92311 0.13912 96 3PX 0.02338 -0.09245 0.14604 -0.23232 -0.14804 97 3PY 0.02446 0.01745 0.09793 0.16907 -0.09471 98 3PZ -0.02924 0.01597 0.00442 0.09011 -0.10927 99 4XX -0.00830 -0.00613 0.02794 0.01292 -0.03457 100 4YY 0.00931 0.01015 0.00126 0.03955 0.03136 101 4ZZ -0.01872 0.01553 0.03423 0.09096 -0.01112 102 4XY -0.01949 -0.00473 0.00921 0.05563 -0.01385 103 4XZ -0.02010 -0.00759 -0.00193 -0.00505 -0.01349 104 4YZ 0.01824 -0.00191 0.00898 -0.01773 0.01217 105 8 H 1S -0.06846 -0.04922 -0.03944 -0.13874 -0.06459 106 2S 0.06457 0.02259 -0.06803 0.04243 0.41876 107 9 O 1S 0.00191 0.00017 0.01358 -0.01639 -0.00529 108 2S 0.04150 -0.07799 0.09023 -0.04375 0.14597 109 2PX 0.08228 -0.02496 0.18303 -0.06911 0.03543 110 2PY 0.05497 0.04447 0.07271 -0.06204 -0.08829 111 2PZ -0.02849 -0.02284 0.06330 -0.01004 -0.05377 112 3S -0.30291 0.19861 -0.72058 0.66428 -0.07842 113 3PX -0.07015 0.04351 -0.08945 0.24681 -0.16974 114 3PY -0.01723 0.04601 -0.25418 0.11650 0.15335 115 3PZ -0.01844 -0.05724 0.02359 -0.08493 -0.14905 116 4XX -0.00043 -0.00693 0.01282 0.00916 0.00040 117 4YY -0.00427 -0.01917 -0.01118 -0.00976 0.09692 118 4ZZ 0.02343 -0.03989 0.06640 -0.04781 0.03859 119 4XY -0.02952 -0.00433 -0.03844 0.03234 0.01223 120 4XZ 0.00522 -0.00558 0.00019 -0.00124 -0.03454 121 4YZ 0.01186 0.00209 0.00093 -0.02186 -0.01738 122 10 H 1S 0.05995 -0.04928 0.15174 -0.09729 0.02254 123 2S 0.05191 0.23163 -0.10083 0.11824 0.06327 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.58535 0.64178 0.65826 0.75309 0.77322 1 1 C 1S 0.01839 -0.00410 -0.00105 -0.00288 -0.04288 2 2S 0.19835 0.00723 -0.34481 -0.27423 0.22584 3 2PX -0.45549 -0.01588 -0.15287 0.12342 0.03162 4 2PY 0.05695 -0.39177 0.09611 -0.03164 0.05291 5 2PZ 0.37328 0.01639 -0.46143 -0.09980 -0.29352 6 3S -0.60818 0.07673 1.26283 0.78257 -0.32493 7 3PX 1.56741 -0.00292 0.50388 0.18917 0.08113 8 3PY -0.13364 0.92860 -0.09627 0.18013 0.10680 9 3PZ -1.26721 0.00779 1.56837 0.24979 0.84026 10 4XX 0.02526 -0.00136 -0.02750 0.03607 0.01986 11 4YY -0.04119 0.01037 -0.00016 0.03170 0.02308 12 4ZZ 0.00069 -0.00483 0.02523 -0.07168 -0.07420 13 4XY 0.00554 -0.02581 0.00190 -0.07060 -0.08465 14 4XZ 0.01659 0.00038 -0.02272 -0.05196 0.04697 15 4YZ 0.00073 0.00898 0.01448 -0.07927 0.05694 16 2 C 1S -0.00626 0.00146 0.00350 0.01031 0.01711 17 2S 0.05612 0.00194 0.09070 0.06783 0.01155 18 2PX 0.02462 0.05768 0.09361 0.07575 0.12045 19 2PY 0.06352 -0.57889 0.09098 -0.08135 0.06842 20 2PZ -0.53108 -0.13554 -0.45063 0.00738 0.00210 21 3S -0.23948 0.02069 -0.91381 -0.45672 -0.34453 22 3PX -0.31126 -0.15086 0.31178 0.13091 0.09057 23 3PY -0.15600 1.36300 -0.22425 0.16681 -0.16046 24 3PZ 1.59872 0.38890 1.19216 0.17788 0.01520 25 4XX -0.06387 0.00055 0.01852 -0.05001 -0.00658 26 4YY 0.11639 0.00390 -0.02370 0.03765 0.02411 27 4ZZ -0.04893 0.00274 0.00437 0.03266 0.01266 28 4XY 0.00016 -0.00540 0.00060 0.05202 0.00120 29 4XZ 0.07601 -0.00096 -0.10770 0.03979 0.02511 30 4YZ 0.01102 -0.04762 0.00112 0.07640 0.00152 31 3 H 1S 0.02550 -0.00558 0.31139 -0.14767 -0.51595 32 2S -0.45335 0.03903 0.47663 0.08702 1.02875 33 4 Cl 1S -0.00243 0.02344 -0.01223 0.00338 0.00073 34 2S 0.00376 0.00694 0.00020 0.00080 -0.00214 35 2PX -0.00075 -0.01140 -0.01396 0.00652 0.01732 36 2PY 0.00700 0.05879 -0.00791 0.00633 -0.00792 37 2PZ 0.04881 0.02547 0.05122 0.01476 0.01230 38 3S -0.05548 0.58250 -0.29841 0.08231 0.01052 39 3PX -0.02556 0.03582 0.05592 -0.03242 -0.07907 40 3PY -0.04106 -0.23964 0.02393 -0.02856 0.02868 41 3PZ -0.18218 -0.10979 -0.20979 -0.05654 -0.05030 42 4S 0.37115 -1.44634 0.73534 -0.16002 0.08145 43 4PX -0.01861 0.39687 -0.29693 0.07748 0.06678 44 4PY -0.24237 0.71013 -0.28443 0.05417 -0.10493 45 4PZ 0.06606 -0.03782 0.21680 0.03562 0.09516 46 5XX 0.15617 0.24420 0.00006 0.11536 0.12308 47 5YY -0.19192 0.00242 0.06651 -0.11634 -0.08212 48 5ZZ 0.05290 -0.11139 -0.11865 0.02543 -0.03353 49 5XY 0.07596 0.09063 -0.16058 0.03127 0.05274 50 5XZ -0.09156 -0.06230 0.01507 -0.05216 0.07203 51 5YZ -0.18031 0.02165 -0.09608 -0.17896 -0.02177 52 5 Cl 1S 0.00054 -0.02762 -0.00516 -0.00175 0.00398 53 2S 0.00559 -0.00925 0.00205 -0.00209 -0.00129 54 2PX -0.00328 0.00244 -0.01416 0.00730 0.00204 55 2PY -0.01829 0.04895 -0.01211 0.00190 -0.01391 56 2PZ 0.05341 0.00801 0.05506 0.00269 0.01271 57 3S 0.02017 -0.69046 -0.12304 -0.05076 0.09504 58 3PX -0.01848 -0.00174 0.05473 -0.03828 -0.01202 59 3PY 0.08555 -0.19754 0.05849 -0.00470 0.05983 60 3PZ -0.20484 -0.02536 -0.22504 -0.01267 -0.05223 61 4S 0.15912 1.78713 0.30459 0.20572 -0.17493 62 4PX 0.06204 -0.49792 -0.17438 -0.01818 0.04221 63 4PY 0.13057 0.82815 0.05904 0.11016 -0.10963 64 4PZ 0.11972 0.22393 0.20212 0.05149 0.05123 65 5XX 0.21083 -0.19805 0.05467 0.15887 0.02839 66 5YY -0.21118 -0.05784 0.06250 -0.12262 -0.02693 67 5ZZ 0.03653 0.09934 -0.12917 -0.03897 0.01504 68 5XY -0.09568 0.12363 0.13237 -0.07559 -0.03243 69 5XZ -0.07704 0.05731 0.00033 0.07917 0.02360 70 5YZ 0.13371 0.05647 0.11320 -0.04634 0.05061 71 6 Cl 1S 0.00535 0.00852 0.02347 0.00343 -0.00079 72 2S -0.00693 0.00022 0.01480 0.00523 -0.00037 73 2PX -0.02347 0.01648 -0.01985 -0.00267 -0.01058 74 2PY 0.01183 0.07715 -0.01501 0.00364 -0.00852 75 2PZ 0.00023 0.01566 0.02844 -0.00401 0.00515 76 3S 0.12614 0.20654 0.60079 0.09330 -0.02102 77 3PX 0.11169 -0.06803 0.05818 0.00593 0.04840 78 3PY -0.05264 -0.31604 0.06203 -0.01170 0.03980 79 3PZ 0.06142 -0.06368 -0.13677 0.00550 -0.02265 80 4S -0.81547 -0.49263 -1.50616 -0.20234 0.05782 81 4PX -0.34367 0.07832 -0.06848 0.01406 -0.07559 82 4PY 0.06725 0.23912 -0.08747 -0.01536 -0.05926 83 4PZ 0.40351 0.27128 0.81675 0.05506 0.00940 84 5XX -0.00160 -0.01115 0.04224 0.13320 0.01255 85 5YY 0.13133 0.00568 -0.12602 -0.11591 -0.03944 86 5ZZ -0.16452 0.04861 0.24242 0.02003 0.02402 87 5XY 0.03802 -0.18440 0.01104 0.06189 -0.16007 88 5XZ -0.23165 0.00795 0.29432 0.02736 0.01873 89 5YZ 0.04224 -0.09569 -0.00072 -0.21671 -0.02636 90 7 O 1S -0.01309 0.01393 0.01201 -0.01806 0.00224 91 2S -0.08557 -0.08976 -0.03164 -0.00268 -0.03306 92 2PX -0.05848 -0.03918 0.03453 -0.15268 -0.16870 93 2PY 0.00070 -0.06095 -0.10245 -0.12086 -0.20600 94 2PZ 0.07531 -0.04896 -0.08884 -0.28104 -0.04242 95 3S 0.78961 -0.26117 -0.31316 -0.11697 -0.11944 96 3PX 0.06678 -0.13934 -0.12962 -0.25471 -0.04069 97 3PY -0.38546 0.11762 0.26594 0.23048 0.36297 98 3PZ 0.01893 0.09351 -0.09864 0.11973 -0.04458 99 4XX -0.03428 -0.00774 0.00467 -0.11659 -0.06513 100 4YY 0.02512 -0.06173 -0.02806 0.00477 -0.00047 101 4ZZ -0.06054 -0.00487 -0.00663 0.01279 0.00580 102 4XY -0.04398 0.03315 0.01399 0.06127 -0.00563 103 4XZ 0.00138 0.03509 0.00547 -0.10190 -0.04558 104 4YZ 0.01305 -0.02178 -0.01724 -0.00854 0.01831 105 8 H 1S -0.00748 0.13789 0.09081 -0.77571 -0.32818 106 2S 0.26155 -0.26849 -0.00315 0.46357 0.27861 107 9 O 1S -0.01300 0.00129 0.00328 -0.01720 0.01734 108 2S -0.06124 -0.00423 0.06097 -0.00627 -0.13389 109 2PX -0.09899 0.05430 -0.08361 0.13791 -0.19539 110 2PY 0.02199 -0.03089 0.07434 0.00550 -0.22393 111 2PZ -0.02906 -0.03577 -0.07566 0.18979 -0.22722 112 3S 0.66154 0.23808 -0.36403 0.05290 0.25256 113 3PX 0.04425 0.11837 -0.09190 -0.19346 0.25146 114 3PY 0.35028 0.03002 -0.16756 -0.02215 0.27981 115 3PZ 0.09384 -0.08937 -0.15062 -0.01197 -0.12914 116 4XX -0.03633 -0.00121 0.01584 0.02720 -0.05087 117 4YY 0.02328 0.02531 0.00348 0.00187 -0.07957 118 4ZZ -0.04105 -0.00605 0.02377 -0.10384 0.10962 119 4XY 0.03225 0.03845 -0.02520 -0.03047 0.01735 120 4XZ -0.00489 -0.03619 0.00176 0.03137 -0.05424 121 4YZ -0.01272 -0.02085 0.01894 0.02799 -0.02398 122 10 H 1S -0.03678 0.07909 -0.01897 -0.49471 0.74934 123 2S 0.25377 0.21289 -0.05036 0.30855 -0.71337 71 72 73 74 75 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.80218 0.81670 0.82966 0.83795 0.84542 1 1 C 1S -0.04333 -0.03654 -0.00517 -0.00089 -0.01248 2 2S -0.56094 -0.16808 -0.32645 -0.54498 -0.45022 3 2PX -0.04795 0.03107 0.10432 -0.04366 0.07161 4 2PY 0.04991 -0.13994 0.01595 -0.01014 0.04544 5 2PZ -0.05961 -0.11382 -0.00936 0.37577 0.14764 6 3S 1.67784 0.38988 0.36246 1.46815 0.80880 7 3PX 0.11842 -0.15730 0.02474 0.05388 0.00967 8 3PY -0.43468 0.55109 0.19310 0.16374 -0.10033 9 3PZ 0.28442 0.17409 0.01843 -0.80259 -0.38702 10 4XX -0.03074 -0.01539 -0.01510 -0.05941 -0.04260 11 4YY -0.03348 -0.03224 -0.08785 -0.03134 -0.09312 12 4ZZ -0.05025 -0.04660 0.02654 0.03589 0.02986 13 4XY 0.06012 -0.00136 -0.02645 -0.01943 -0.03586 14 4XZ -0.00875 0.03811 -0.03704 -0.00949 -0.00969 15 4YZ 0.01956 -0.04917 0.00400 -0.00464 0.01176 16 2 C 1S 0.00581 0.00137 -0.00046 0.00111 -0.00060 17 2S -0.11054 -0.10452 -0.04862 -0.00837 -0.03087 18 2PX -0.00818 0.01810 0.06929 -0.06443 0.02306 19 2PY 0.07376 -0.08548 0.03431 0.00263 -0.01137 20 2PZ 0.07295 0.02744 -0.14861 0.12111 0.01110 21 3S -0.25036 0.15402 -0.03035 -0.08770 -0.03437 22 3PX 0.48880 0.11029 -0.02916 0.11434 0.02613 23 3PY -0.02870 -0.04080 -0.12135 -0.06317 0.03858 24 3PZ -0.00508 -0.01274 0.16150 -0.05766 0.02361 25 4XX -0.06289 0.00051 -0.07930 0.04563 -0.00430 26 4YY 0.03497 -0.01527 -0.01797 -0.00185 -0.01138 27 4ZZ 0.00401 -0.00273 0.08471 -0.05070 0.00232 28 4XY -0.09358 0.11344 0.02357 0.02441 0.00518 29 4XZ 0.03065 0.02088 0.04264 -0.05680 -0.00557 30 4YZ -0.08443 0.09260 0.02102 0.02469 -0.00962 31 3 H 1S -0.14234 -0.32131 0.27125 0.30300 0.21790 32 2S -0.16843 0.29415 -0.33016 -1.16992 -0.69497 33 4 Cl 1S -0.00145 0.00432 -0.00415 0.00167 -0.00143 34 2S 0.00223 0.00422 0.00189 0.00353 0.00202 35 2PX -0.00688 0.01529 -0.01015 0.01046 -0.01336 36 2PY -0.00809 -0.00293 0.00298 -0.01319 0.00130 37 2PZ -0.01762 0.01811 -0.00129 -0.02057 -0.00401 38 3S -0.02902 0.11649 -0.09911 0.04809 -0.03072 39 3PX 0.02313 -0.06743 0.04229 -0.04700 0.05504 40 3PY 0.03963 0.00732 -0.01280 0.04965 -0.00439 41 3PZ 0.06630 -0.07179 0.00560 0.08596 0.01640 42 4S -0.03444 -0.25135 0.21036 -0.10505 0.02203 43 4PX -0.02639 0.14183 -0.09503 0.07737 -0.06557 44 4PY 0.01346 0.07173 -0.04872 -0.02756 0.01535 45 4PZ -0.08740 0.07534 -0.00542 -0.10985 -0.02724 46 5XX 0.30281 -0.07197 -0.14180 -0.00457 0.35028 47 5YY -0.16288 0.09080 -0.16290 0.19680 -0.13416 48 5ZZ -0.14572 0.01030 0.29293 -0.17284 -0.21818 49 5XY 0.09445 -0.01110 0.08103 -0.00907 -0.09141 50 5XZ 0.28317 0.17546 0.14181 0.43682 -0.07207 51 5YZ 0.14686 -0.44013 0.00235 -0.21873 -0.16800 52 5 Cl 1S 0.00460 -0.00147 -0.00331 0.00032 -0.00166 53 2S 0.00766 -0.00169 0.00074 0.00227 0.00361 54 2PX 0.00585 -0.00766 -0.02774 -0.00667 -0.00493 55 2PY 0.00654 0.00408 -0.01502 0.00626 0.00585 56 2PZ 0.00477 -0.01117 -0.00388 -0.02268 -0.02072 57 3S 0.13054 -0.03801 -0.07896 0.01350 -0.03301 58 3PX -0.03306 0.03191 0.11691 0.02715 0.01926 59 3PY -0.02462 -0.02380 0.05745 -0.02609 -0.02224 60 3PZ -0.01693 0.03944 0.01466 0.09355 0.08607 61 4S -0.36055 0.02598 0.10896 -0.08243 0.03822 62 4PX 0.12134 -0.04135 -0.15675 -0.01513 -0.02404 63 4PY -0.11085 0.00804 -0.05360 -0.01499 0.02800 64 4PZ -0.02748 -0.05398 -0.04388 -0.13758 -0.11626 65 5XX 0.16923 0.24393 0.09054 0.24772 -0.18285 66 5YY -0.13431 -0.10132 -0.24548 0.06808 0.04535 67 5ZZ 0.00410 -0.15961 0.13813 -0.31047 0.13933 68 5XY -0.09301 -0.08114 -0.04323 0.09888 -0.11483 69 5XZ 0.16010 0.13287 -0.18919 0.05426 0.49348 70 5YZ 0.35836 -0.28607 -0.17985 0.13291 0.01185 71 6 Cl 1S -0.00179 -0.00072 0.00357 -0.00387 -0.00096 72 2S 0.00492 0.00402 -0.00009 -0.00641 -0.00188 73 2PX 0.00660 -0.00420 0.02469 0.01287 0.01013 74 2PY -0.01263 0.01240 0.00201 0.00916 -0.01619 75 2PZ -0.00337 -0.00412 0.00461 0.00367 0.00054 76 3S -0.03419 -0.00815 0.08890 -0.11076 -0.02800 77 3PX -0.02884 0.01496 -0.09959 -0.05257 -0.04188 78 3PY 0.05175 -0.04900 -0.00501 -0.03565 0.06594 79 3PZ 0.00555 0.01597 -0.01926 -0.00988 -0.00099 80 4S 0.07652 -0.02423 -0.20905 0.27891 0.06324 81 4PX 0.00888 -0.01896 0.10615 0.04038 0.03988 82 4PY -0.06183 0.05912 0.00190 0.05042 -0.09234 83 4PZ -0.03524 0.01080 0.11370 -0.10978 -0.02197 84 5XX 0.39542 0.26345 -0.01705 -0.29257 -0.14493 85 5YY -0.36513 -0.22633 -0.13996 0.38371 0.10200 86 5ZZ -0.02201 -0.03270 0.16988 -0.12172 0.03438 87 5XY -0.17517 0.20265 -0.19422 -0.26114 0.37553 88 5XZ -0.11075 0.03938 -0.26953 0.07890 -0.01844 89 5YZ 0.11801 -0.17387 -0.18938 -0.19492 0.29840 90 7 O 1S 0.00403 0.01255 -0.00105 -0.00125 -0.00486 91 2S -0.11170 -0.09389 -0.06616 0.01720 -0.04868 92 2PX 0.00270 0.06770 0.23581 -0.06500 0.00090 93 2PY 0.11160 0.08678 0.28728 -0.09459 0.06948 94 2PZ -0.02046 0.39257 -0.19376 -0.05797 -0.02420 95 3S 0.08635 -0.13461 0.05479 -0.18997 0.09733 96 3PX 0.08433 -0.07160 -0.26804 -0.01671 0.00495 97 3PY -0.05004 -0.03251 -0.29299 0.16277 -0.06815 98 3PZ 0.02299 -0.31205 0.17065 0.16797 0.01472 99 4XX 0.00197 0.01702 -0.01580 -0.02429 -0.03044 100 4YY -0.05009 -0.06612 0.00433 0.00603 0.00994 101 4ZZ -0.03453 0.03294 -0.02760 0.00388 -0.02567 102 4XY 0.01472 0.02189 0.04699 0.01125 0.03546 103 4XZ 0.03236 0.03830 0.01308 -0.00597 0.00641 104 4YZ -0.00463 0.00405 -0.02576 -0.01844 -0.02034 105 8 H 1S 0.23732 0.33151 0.04051 -0.11726 -0.05626 106 2S -0.23387 -0.49238 -0.16759 0.06952 -0.02004 107 9 O 1S 0.01076 0.00097 -0.00761 -0.00219 -0.00274 108 2S -0.22864 0.04306 -0.04259 -0.10110 0.07537 109 2PX 0.11032 -0.18554 0.10761 -0.00789 0.02078 110 2PY 0.09041 0.00971 -0.36135 0.06281 -0.31907 111 2PZ 0.24836 -0.06194 -0.25670 -0.09653 -0.14220 112 3S -0.08168 -0.02134 0.22218 0.14182 -0.16784 113 3PX -0.30177 0.25893 -0.01625 0.03672 0.02669 114 3PY -0.30229 -0.06112 0.47230 -0.06984 0.41404 115 3PZ -0.19038 0.04564 0.17430 0.13158 0.14004 116 4XX -0.07789 0.01616 -0.01948 -0.03531 0.02517 117 4YY -0.08325 0.02728 0.00693 -0.05167 0.02011 118 4ZZ -0.05290 0.01206 0.00833 -0.01075 0.05491 119 4XY -0.03934 0.00973 -0.03532 -0.01023 -0.02602 120 4XZ 0.00613 0.01072 0.00504 0.00980 0.00956 121 4YZ 0.02418 -0.01715 0.04630 0.01821 0.03114 122 10 H 1S 0.00760 -0.01615 0.12382 0.13508 0.09602 123 2S -0.17919 0.03024 -0.21655 -0.13704 -0.13184 76 77 78 79 80 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.84646 0.85355 0.86965 0.87977 0.88699 1 1 C 1S 0.00873 -0.00574 0.00132 0.00906 -0.00015 2 2S -0.29309 -0.13303 0.05608 -0.36680 -0.09954 3 2PX -0.01859 0.05087 -0.03444 -0.05865 -0.01368 4 2PY 0.03926 -0.00523 0.12800 0.01241 -0.00643 5 2PZ 0.22575 0.05381 -0.00041 0.40083 0.07483 6 3S 0.86968 0.20594 0.11152 1.43819 0.34661 7 3PX -0.26570 -0.09902 0.01158 -0.31657 -0.08459 8 3PY 0.02816 0.05415 -0.41164 0.08854 0.13650 9 3PZ -0.16804 -0.11537 0.11257 -0.80488 -0.13939 10 4XX -0.03249 -0.01259 0.00164 -0.04633 -0.01292 11 4YY -0.01584 -0.03556 0.03024 0.02337 0.00719 12 4ZZ 0.05157 0.00743 0.00126 0.05147 0.00942 13 4XY -0.02977 -0.03128 -0.00376 -0.02315 -0.00991 14 4XZ -0.02080 0.00524 -0.00267 -0.00241 0.00209 15 4YZ 0.02367 -0.00919 0.05228 0.01179 0.00236 16 2 C 1S 0.00081 0.00003 0.00042 -0.00157 0.00191 17 2S 0.00973 0.00891 0.04555 0.03895 -0.03386 18 2PX -0.08317 0.00873 0.01758 0.05803 -0.00266 19 2PY -0.01133 -0.14650 -0.15875 0.02028 0.02685 20 2PZ 0.10262 0.01864 -0.02789 -0.10383 -0.02355 21 3S -0.00637 0.01129 -0.13884 0.01442 0.05929 22 3PX 0.13543 -0.01996 0.02048 -0.17750 -0.00813 23 3PY 0.00433 0.21496 0.34398 -0.06283 -0.08250 24 3PZ -0.23293 -0.03232 0.04022 0.17473 0.03114 25 4XX -0.01512 0.00364 -0.00444 0.03046 0.00262 26 4YY 0.03412 0.00057 0.00375 -0.05146 -0.00811 27 4ZZ -0.01632 -0.00506 0.00470 0.01896 0.00660 28 4XY 0.01517 0.04244 -0.00715 0.01588 0.00754 29 4XZ 0.00142 0.00380 -0.00008 -0.05041 -0.01193 30 4YZ 0.00748 -0.02023 -0.07415 0.00973 0.01011 31 3 H 1S 0.36182 0.04451 -0.00166 0.30956 0.05596 32 2S -0.64603 -0.16784 0.04592 -1.10451 -0.20898 33 4 Cl 1S 0.00101 0.00109 0.00069 -0.00039 0.00021 34 2S 0.00035 0.00132 -0.00154 0.00089 0.00028 35 2PX -0.01026 -0.02235 -0.01687 0.00916 0.02433 36 2PY -0.00052 0.00387 0.00468 -0.00533 -0.02728 37 2PZ -0.01053 -0.02088 -0.01213 0.00404 -0.04442 38 3S 0.02625 0.03103 0.01542 -0.01024 0.00531 39 3PX 0.04154 0.09430 0.07586 -0.04246 -0.10393 40 3PY 0.00577 -0.01319 -0.01361 0.01544 0.11312 41 3PZ 0.04581 0.08422 0.04822 -0.01607 0.18740 42 4S -0.09638 -0.13625 -0.11662 0.09213 0.01578 43 4PX -0.03416 -0.06720 -0.06028 0.03198 0.13977 44 4PY 0.04243 0.07159 0.07103 -0.08362 -0.17593 45 4PZ -0.05992 -0.12693 -0.10209 0.02117 -0.26739 46 5XX 0.28070 -0.19763 0.12545 -0.29772 -0.05462 47 5YY 0.07956 -0.04153 -0.14247 -0.11894 0.39386 48 5ZZ -0.35683 0.24292 0.00999 0.42598 -0.33594 49 5XY -0.07939 0.36401 0.24773 0.17739 -0.16805 50 5XZ -0.26362 -0.10159 0.48560 0.07784 0.06130 51 5YZ 0.06894 0.31351 -0.17475 0.04675 0.27666 52 5 Cl 1S -0.00009 -0.00162 -0.00081 -0.00050 0.00062 53 2S 0.00024 -0.00114 0.00100 0.00019 -0.00036 54 2PX -0.01513 0.01332 0.02368 0.00837 -0.02004 55 2PY 0.00088 -0.00080 0.00538 0.00782 -0.02697 56 2PZ -0.02333 0.01356 0.01420 -0.01435 0.03714 57 3S -0.00064 -0.04370 -0.02117 -0.01333 0.01546 58 3PX 0.06306 -0.05723 -0.10546 -0.03656 0.08555 59 3PY -0.00828 0.00545 -0.01363 -0.02880 0.11225 60 3PZ 0.09755 -0.05298 -0.05582 0.06113 -0.15706 61 4S -0.05439 0.15539 0.16035 0.06223 -0.04966 62 4PX -0.07115 0.02219 0.07941 0.04002 -0.11262 63 4PY -0.03523 0.05102 0.09752 0.08481 -0.18159 64 4PZ -0.13274 0.09566 0.12424 -0.10185 0.20900 65 5XX 0.09589 0.32839 -0.21546 -0.27813 -0.03448 66 5YY 0.17692 0.00382 0.06778 0.00695 -0.39433 67 5ZZ -0.27622 -0.33740 0.15814 0.27426 0.42811 68 5XY 0.06700 0.40114 0.20176 -0.14034 -0.23372 69 5XZ -0.32239 0.12653 -0.37948 0.26382 -0.05076 70 5YZ -0.29239 0.31853 -0.17097 -0.12411 0.15065 71 6 Cl 1S -0.00131 -0.00031 -0.00010 -0.00130 -0.00036 72 2S -0.00380 -0.00054 0.00047 -0.00471 -0.00111 73 2PX 0.04053 0.00757 -0.00882 -0.01624 0.00494 74 2PY -0.00177 0.00567 0.01040 -0.01018 0.05049 75 2PZ 0.01355 0.00254 -0.00017 -0.00449 0.00239 76 3S -0.04341 -0.00941 -0.00207 -0.04196 -0.01098 77 3PX -0.16517 -0.03118 0.03659 0.06871 -0.02053 78 3PY 0.00835 -0.02684 -0.04491 0.04281 -0.21276 79 3PZ -0.06017 -0.01141 -0.00038 0.03095 -0.00645 80 4S 0.20841 0.03701 0.00415 0.02768 0.00674 81 4PX 0.20869 0.04328 -0.04513 -0.10933 0.01887 82 4PY -0.01095 0.02306 0.02165 -0.05870 0.31744 83 4PZ -0.05005 -0.00743 -0.00548 -0.03071 0.01472 84 5XX 0.42651 0.08250 -0.03375 0.18640 0.00944 85 5YY -0.29896 -0.04937 0.00748 -0.32836 -0.01430 86 5ZZ -0.13434 -0.03394 0.02872 0.12014 -0.00129 87 5XY 0.01962 0.38085 0.45997 -0.10928 0.35560 88 5XZ -0.22953 -0.00707 0.03369 0.13529 -0.00703 89 5YZ 0.03145 -0.10117 0.09081 0.01660 -0.42383 90 7 O 1S 0.00314 0.00120 0.00626 0.00924 0.00273 91 2S -0.01985 0.01098 -0.02774 0.01088 -0.01470 92 2PX -0.08508 0.01655 -0.00220 -0.10887 0.01461 93 2PY -0.21101 -0.01332 -0.10238 -0.35336 -0.05839 94 2PZ -0.02567 0.07394 -0.16009 0.02844 -0.03658 95 3S -0.16878 -0.07524 0.08599 -0.30034 -0.08818 96 3PX 0.05071 -0.07601 0.00377 0.01777 -0.05900 97 3PY 0.37935 0.04365 0.17621 0.57374 0.12604 98 3PZ 0.06035 -0.09113 0.14627 0.11342 0.08149 99 4XX -0.02800 -0.00280 0.01132 -0.01622 -0.01392 100 4YY 0.00359 0.01343 0.00087 -0.00618 -0.01373 101 4ZZ -0.02365 0.01503 -0.02959 0.01427 0.00941 102 4XY 0.00389 0.01705 -0.02274 -0.01748 -0.00760 103 4XZ 0.00363 -0.00380 0.01207 0.01284 0.00237 104 4YZ -0.02110 -0.00794 0.00602 -0.01284 -0.00405 105 8 H 1S -0.05319 -0.07131 0.03385 -0.04536 -0.00676 106 2S 0.02073 -0.02332 0.01413 -0.02876 -0.03272 107 9 O 1S 0.00375 -0.00248 0.00456 0.00943 0.00266 108 2S 0.01723 0.09637 -0.05032 0.06615 -0.04553 109 2PX -0.07322 -0.12035 0.08120 -0.13074 -0.08390 110 2PY 0.02414 -0.12742 0.02784 0.21800 0.07098 111 2PZ -0.11981 -0.10462 0.19175 -0.05912 -0.06704 112 3S -0.18850 -0.15303 -0.10651 -0.35551 0.05750 113 3PX 0.11475 0.19713 -0.14490 0.11568 0.11170 114 3PY -0.07640 0.16709 -0.05880 -0.35529 -0.09707 115 3PZ 0.06291 0.09688 -0.22301 0.13077 0.05233 116 4XX -0.00232 0.02536 -0.02931 0.02278 -0.01495 117 4YY -0.01482 0.03004 -0.03982 -0.01335 -0.02040 118 4ZZ 0.04034 0.03906 0.01329 0.05671 0.00741 119 4XY -0.00606 -0.00341 -0.00274 0.01120 -0.00230 120 4XZ 0.00270 0.00468 -0.01611 0.02328 -0.00248 121 4YZ 0.01622 0.00359 0.00378 -0.00477 -0.00066 122 10 H 1S 0.17165 0.03200 0.08125 0.10500 0.10017 123 2S -0.12976 -0.00255 -0.05727 -0.08310 -0.08843 81 82 83 84 85 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.92234 0.94982 0.97974 0.99175 1.00928 1 1 C 1S -0.01637 -0.01426 0.01470 -0.01728 -0.02255 2 2S -0.28816 -0.21977 0.10931 -0.28590 -0.39154 3 2PX -0.00163 -0.06248 0.09424 -0.11908 -0.04301 4 2PY -0.03265 0.08992 0.09436 -0.13353 0.19931 5 2PZ -0.24270 -0.03345 -0.34448 -0.16244 0.15517 6 3S 0.85780 -0.26635 0.06585 1.11440 1.24278 7 3PX -0.28834 0.51302 -0.36931 0.67211 0.34506 8 3PY 0.25142 -0.36034 -0.01544 -0.10856 -0.02056 9 3PZ 0.70994 -0.25416 1.27923 1.01825 -0.03974 10 4XX -0.01645 -0.05017 0.01388 -0.04663 0.02123 11 4YY 0.05048 -0.09295 0.01995 -0.00917 0.01927 12 4ZZ -0.01226 0.01239 0.06581 0.04370 -0.06932 13 4XY -0.00526 0.00156 -0.01398 0.06319 -0.10732 14 4XZ -0.03775 -0.00982 -0.00576 -0.04444 -0.05676 15 4YZ -0.01763 -0.05464 -0.06089 -0.03209 -0.02664 16 2 C 1S 0.02507 0.01499 -0.01641 0.00130 0.00388 17 2S -0.66921 -0.71405 0.56300 0.12218 0.04751 18 2PX -0.16413 -0.12313 0.13451 0.01722 -0.10663 19 2PY 0.00517 0.04710 0.11354 -0.18078 0.09857 20 2PZ -0.09405 -0.05333 -0.06822 0.01904 0.22359 21 3S 0.71018 0.80399 -0.79765 -0.99029 -0.48586 22 3PX 0.44295 0.15784 0.02864 0.53599 0.41586 23 3PY -0.10858 -0.05521 -0.37882 0.06338 -0.55454 24 3PZ 0.02911 0.21883 0.02346 0.23847 -0.20615 25 4XX -0.07858 -0.01601 0.00278 -0.02226 -0.04149 26 4YY 0.03461 0.01647 -0.01312 0.03991 0.04207 27 4ZZ 0.03365 -0.03407 0.01610 -0.03694 -0.01106 28 4XY 0.03034 -0.01269 0.03383 0.04654 0.09423 29 4XZ -0.01819 -0.06292 0.03023 -0.03180 0.01656 30 4YZ 0.01117 0.00229 0.01982 -0.03916 0.01787 31 3 H 1S -0.12799 -0.00560 0.13381 0.13859 -0.08766 32 2S 0.36045 -0.24207 0.70989 0.13101 -0.25060 33 4 Cl 1S 0.00212 -0.00088 0.00292 -0.00818 -0.00779 34 2S 0.00319 0.00707 -0.00933 0.00323 -0.00014 35 2PX 0.01365 -0.02710 -0.00570 0.00402 -0.00975 36 2PY -0.02305 0.00019 0.03237 -0.03251 -0.01505 37 2PZ 0.00223 0.00680 -0.01809 0.01871 0.01285 38 3S 0.06688 0.00107 0.04497 -0.20257 -0.20270 39 3PX -0.05203 0.12116 0.02058 -0.01987 0.04603 40 3PY 0.11036 0.00930 -0.15853 0.14651 0.06337 41 3PZ -0.01457 -0.03154 0.08675 -0.08393 -0.05928 42 4S -0.28104 -0.16111 0.23322 0.29812 0.45543 43 4PX 0.12055 -0.12140 -0.22047 -0.01873 -0.24283 44 4PY 0.02103 0.12211 0.05351 -0.27492 -0.19544 45 4PZ -0.02456 -0.02083 -0.08663 0.12267 0.20152 46 5XX -0.12010 0.07442 0.32550 -0.18664 0.15273 47 5YY 0.11497 0.00981 -0.32846 0.16106 -0.10058 48 5ZZ -0.00091 -0.09385 0.01742 0.01341 -0.06526 49 5XY 0.26231 0.22919 0.02232 0.15614 0.16778 50 5XZ -0.16317 -0.01700 0.13710 -0.13805 -0.27661 51 5YZ -0.02732 -0.02600 0.16841 -0.01031 -0.12974 52 5 Cl 1S 0.00331 -0.00442 0.00301 0.00248 0.00231 53 2S 0.00209 0.01126 -0.00643 0.00426 0.00579 54 2PX 0.00984 0.00856 0.02957 -0.01544 0.00725 55 2PY 0.02037 0.03948 0.00401 -0.02541 -0.00036 56 2PZ -0.00854 0.02173 -0.01020 -0.00018 0.01917 57 3S 0.09572 -0.07889 0.05762 0.07020 0.07528 58 3PX -0.03208 -0.03552 -0.12953 0.05999 -0.03283 59 3PY -0.10167 -0.18228 -0.01352 0.12392 -0.00656 60 3PZ 0.03175 -0.10101 0.04797 0.00479 -0.09213 61 4S -0.38712 -0.09357 -0.06414 -0.10144 -0.41733 62 4PX 0.11028 0.16762 0.19479 -0.13701 0.20586 63 4PY -0.07356 0.13238 0.05520 -0.22345 -0.20903 64 4PZ -0.15509 0.09078 -0.10000 -0.02194 0.10679 65 5XX 0.01353 -0.38438 -0.11677 0.14548 -0.22287 66 5YY 0.11859 0.33008 0.04424 -0.23164 0.03966 67 5ZZ -0.14141 0.04167 0.07996 0.11320 0.19200 68 5XY -0.22431 -0.07959 0.12238 0.01173 0.12456 69 5XZ 0.02416 -0.17175 0.21629 0.01188 -0.10850 70 5YZ -0.02256 0.10564 -0.16626 -0.15151 0.11413 71 6 Cl 1S -0.00127 -0.00162 0.00008 0.00047 0.00506 72 2S 0.00764 0.00597 0.00426 0.00463 -0.00333 73 2PX 0.03112 -0.00843 0.00263 -0.03453 -0.02354 74 2PY -0.02081 0.02770 0.01279 -0.01382 0.00003 75 2PZ -0.01585 -0.01703 0.01172 0.01249 0.02354 76 3S -0.00921 -0.01748 0.00652 0.02232 0.11734 77 3PX -0.13942 0.03259 -0.01743 0.14912 0.10954 78 3PY 0.08886 -0.11971 -0.05535 0.06490 -0.00326 79 3PZ 0.07564 0.09084 -0.06820 -0.06651 -0.11815 80 4S -0.12565 -0.20089 0.03011 -0.04275 -0.01226 81 4PX 0.16737 -0.11283 0.11036 -0.25974 -0.21961 82 4PY -0.12731 0.17525 0.13208 -0.14897 0.09139 83 4PZ 0.02466 0.07430 0.07072 0.11248 0.06189 84 5XX -0.37667 -0.04822 -0.00824 0.02722 0.02549 85 5YY 0.15130 -0.11396 0.25878 0.12065 0.08528 86 5ZZ 0.22088 0.13984 -0.22313 -0.13250 -0.08955 87 5XY 0.09764 -0.04230 -0.00903 0.04700 -0.12506 88 5XZ -0.37959 0.02004 -0.28660 0.04720 0.26486 89 5YZ 0.05684 -0.17837 -0.20613 0.10896 -0.24670 90 7 O 1S 0.00492 -0.00669 0.00655 0.00427 -0.00192 91 2S -0.46731 0.40697 0.21890 0.21239 -0.36045 92 2PX 0.07434 -0.29273 0.13884 -0.26606 0.45729 93 2PY -0.21482 0.32207 -0.03540 -0.00479 -0.16275 94 2PZ -0.10781 0.23360 0.21035 0.25515 0.25324 95 3S 0.49137 -0.48420 -0.62688 -0.57437 0.74102 96 3PX -0.21701 0.45689 -0.22039 0.24502 -0.75229 97 3PY 0.46184 -0.63270 0.23047 0.00351 0.40181 98 3PZ 0.10258 -0.34579 -0.38682 -0.48709 -0.26646 99 4XX -0.11739 0.09352 0.02435 0.05692 -0.10579 100 4YY -0.18005 0.15947 0.07794 0.09530 -0.07038 101 4ZZ -0.10686 0.12345 0.08627 0.05536 -0.12693 102 4XY 0.02753 0.00196 -0.01025 0.02331 0.02567 103 4XZ 0.02144 -0.03134 -0.01159 0.00161 -0.00796 104 4YZ -0.01927 -0.00429 -0.02064 -0.05837 0.01290 105 8 H 1S 0.17106 -0.27600 -0.04511 -0.13574 0.21330 106 2S -0.52005 0.69801 -0.02803 0.33485 -0.84126 107 9 O 1S -0.00199 -0.01465 -0.00807 -0.00149 -0.00734 108 2S -0.29766 -0.21610 -0.26664 -0.44890 -0.18268 109 2PX -0.04156 -0.18473 -0.07803 0.53862 0.11563 110 2PY 0.19194 -0.02446 0.31563 -0.00733 -0.14419 111 2PZ -0.02259 -0.07829 -0.19416 -0.03643 0.07794 112 3S 0.39381 0.54506 0.39086 0.80481 0.25969 113 3PX -0.01399 0.20750 0.02876 -0.85075 -0.19901 114 3PY -0.38887 0.20973 -0.52965 -0.12332 0.24003 115 3PZ 0.03148 0.14484 0.17714 -0.09317 -0.10385 116 4XX -0.09050 -0.03098 -0.08988 -0.14109 -0.01804 117 4YY -0.10009 -0.07010 -0.08519 -0.17940 -0.08194 118 4ZZ -0.08563 -0.08763 -0.09320 -0.08510 -0.06270 119 4XY -0.01047 -0.03050 -0.01523 0.02877 -0.03518 120 4XZ 0.02491 0.03360 0.05483 -0.01462 0.01702 121 4YZ 0.02881 0.02035 0.04075 0.05514 0.05177 122 10 H 1S -0.01637 -0.09813 -0.03976 0.33391 -0.00789 123 2S -0.25816 -0.00897 -0.35937 -0.78420 -0.03531 86 87 88 89 90 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.04059 1.04817 1.06768 1.11401 1.16243 1 1 C 1S -0.01139 -0.01557 0.01576 -0.05553 -0.00886 2 2S -0.18504 -0.31675 0.21405 -0.78381 0.23227 3 2PX -0.11047 -0.01131 -0.01184 -0.09359 0.15470 4 2PY -0.10960 -0.19266 0.01655 -0.07817 -0.06552 5 2PZ 0.23874 0.00933 0.03395 -0.01044 0.13390 6 3S 1.09687 0.93719 -0.75277 1.92779 1.11545 7 3PX 0.04325 0.15754 -0.20599 1.03188 0.33701 8 3PY 0.31657 0.60835 0.16530 0.47854 0.66656 9 3PZ -0.40223 0.12900 -0.54344 0.62396 0.22583 10 4XX 0.06248 0.00441 -0.00255 -0.01945 -0.08973 11 4YY 0.02253 0.01039 0.05832 -0.14826 0.07088 12 4ZZ -0.07245 -0.03107 -0.03108 0.02356 0.04223 13 4XY 0.04055 0.04085 0.01825 0.01517 -0.01351 14 4XZ -0.07061 -0.00709 0.05103 -0.02996 0.10521 15 4YZ -0.03824 0.00582 -0.04764 0.01956 -0.00682 16 2 C 1S 0.00457 -0.00011 -0.00613 -0.00073 0.03980 17 2S -0.08638 0.14223 -0.06750 0.34808 0.06180 18 2PX 0.06855 -0.07045 -0.02492 -0.02389 -0.21463 19 2PY 0.05365 0.19447 -0.22999 -0.18083 0.09720 20 2PZ -0.06333 0.25172 0.09949 0.00646 -0.32128 21 3S -0.12094 -0.41814 0.49678 -1.09824 -1.10057 22 3PX 0.35640 0.16923 -0.53184 1.12471 0.86328 23 3PY -0.18777 0.18568 -0.38955 0.24441 -0.36904 24 3PZ -0.60298 0.10791 0.07158 0.27413 1.24570 25 4XX -0.07694 0.01280 0.04123 -0.01147 0.05647 26 4YY -0.09164 0.07161 0.04284 -0.01780 0.03937 27 4ZZ 0.15575 -0.08687 -0.08974 0.02584 -0.03807 28 4XY 0.01230 -0.10492 0.11464 -0.00946 0.02070 29 4XZ 0.01129 0.00551 0.01013 0.00244 -0.04404 30 4YZ -0.00386 0.06915 -0.05659 -0.02348 0.01764 31 3 H 1S -0.07223 0.00541 -0.01568 -0.02511 0.05827 32 2S -0.42215 -0.15041 -0.07396 -0.22969 -0.08684 33 4 Cl 1S 0.00883 0.00980 -0.02239 0.00317 -0.00576 34 2S 0.00393 0.00333 -0.00157 0.00939 0.00177 35 2PX 0.00781 0.00692 -0.04176 0.00778 -0.01744 36 2PY 0.02496 0.03610 -0.03809 -0.00269 0.00401 37 2PZ -0.01091 0.01396 0.01708 0.00715 0.00938 38 3S 0.23639 0.25804 -0.58049 0.10279 -0.15188 39 3PX -0.04215 -0.04095 0.19436 -0.04448 0.08509 40 3PY -0.11823 -0.17212 0.18777 0.00706 -0.02565 41 3PZ 0.04582 -0.06419 -0.08245 -0.03386 -0.03011 42 4S -0.46988 -0.47856 1.12384 -0.40910 0.39530 43 4PX 0.14291 0.13730 -0.45166 0.14988 -0.41643 44 4PY 0.34680 0.40194 -0.63312 0.19753 -0.10112 45 4PZ -0.02911 0.12101 0.24687 -0.02548 -0.10500 46 5XX 0.15164 -0.10294 -0.08634 -0.02344 0.25816 47 5YY -0.16357 -0.17211 0.23911 -0.04245 -0.06909 48 5ZZ 0.04303 0.31391 -0.21352 0.09711 -0.17887 49 5XY -0.25628 -0.11976 0.30027 -0.07423 0.31561 50 5XZ -0.16591 -0.01153 -0.13689 -0.13538 0.03425 51 5YZ -0.10847 0.00031 -0.18662 0.12460 0.26176 52 5 Cl 1S 0.00724 -0.02214 0.01189 0.01097 -0.01048 53 2S 0.00358 -0.00317 -0.00181 -0.00223 -0.00140 54 2PX 0.01817 -0.02086 0.01695 0.03963 -0.02125 55 2PY 0.00006 0.05596 -0.02794 -0.01223 0.01476 56 2PZ -0.01617 0.02456 -0.00400 -0.00479 0.01174 57 3S 0.19705 -0.57786 0.30366 0.27501 -0.27781 58 3PX -0.08089 0.10575 -0.07844 -0.18539 0.11498 59 3PY -0.00081 -0.26472 0.13130 0.07566 -0.07764 60 3PZ 0.07078 -0.11519 0.02107 0.02761 -0.04030 61 4S -0.54266 1.03494 -0.52893 -0.38833 0.41470 62 4PX 0.26142 -0.35798 0.24392 0.18135 -0.40086 63 4PY -0.22934 0.65102 -0.31593 -0.23240 0.21859 64 4PZ -0.16143 0.27653 -0.08198 -0.09481 -0.17409 65 5XX 0.09960 -0.06934 -0.08690 0.10950 0.22755 66 5YY -0.05307 0.17563 -0.05225 -0.19425 0.04822 67 5ZZ -0.02901 -0.16870 0.16095 0.12119 -0.29679 68 5XY 0.26255 -0.34523 0.14794 0.06244 -0.36361 69 5XZ -0.03149 -0.18442 0.20314 -0.07600 0.09832 70 5YZ 0.04612 0.14698 -0.07828 -0.21855 -0.27247 71 6 Cl 1S -0.02407 0.01598 0.01041 0.00518 -0.00467 72 2S -0.00674 -0.00518 -0.00505 0.00073 0.01040 73 2PX -0.01280 -0.01514 -0.00104 0.02016 0.00099 74 2PY -0.00951 0.00012 -0.02647 0.00311 -0.00059 75 2PZ -0.05321 0.05831 0.02922 0.01670 -0.02864 76 3S -0.63563 0.39710 0.25978 0.13004 -0.09423 77 3PX 0.06395 0.07401 0.00981 -0.09103 0.00478 78 3PY 0.04375 0.00121 0.12073 -0.00935 -0.00110 79 3PZ 0.25362 -0.27854 -0.12998 -0.09249 0.14983 80 4S 1.33170 -0.56685 -0.48355 -0.12289 -0.29386 81 4PX -0.12047 -0.18540 -0.03355 0.06612 -0.23760 82 4PY -0.03901 -0.00753 -0.20442 -0.03972 0.04476 83 4PZ -0.89166 0.52002 0.37974 0.07327 0.04851 84 5XX -0.23367 0.20954 0.22064 -0.16359 -0.11739 85 5YY -0.29226 0.16641 0.01711 0.19649 -0.03055 86 5ZZ 0.45258 -0.33701 -0.23223 0.00035 0.14604 87 5XY 0.11832 0.22379 -0.07181 -0.04602 0.01168 88 5XZ 0.12489 0.17144 0.02529 0.07958 0.28494 89 5YZ -0.04150 0.08725 0.02563 0.11349 -0.08741 90 7 O 1S 0.01026 -0.00526 0.00695 -0.00780 0.01288 91 2S 0.23486 -0.11698 0.19891 -0.10542 0.32684 92 2PX 0.14960 0.13650 0.12336 0.00066 0.27136 93 2PY 0.12378 0.14545 0.26778 0.17484 0.05531 94 2PZ -0.07211 -0.12926 -0.43243 0.04925 -0.00784 95 3S -0.68643 -0.05892 -0.37871 -0.09336 -0.91340 96 3PX -0.29185 -0.38205 -0.09626 -0.23038 -0.59303 97 3PY -0.06017 -0.13635 -0.44093 -0.22934 0.08006 98 3PZ 0.22370 0.16720 0.70389 -0.18653 0.08683 99 4XX 0.04128 -0.03206 0.13433 -0.05156 0.11173 100 4YY 0.05414 -0.07123 0.00147 -0.04573 0.03738 101 4ZZ 0.11371 -0.01300 0.04128 0.00359 0.11286 102 4XY -0.01330 0.04386 0.00300 0.04244 -0.06468 103 4XZ -0.01482 -0.04250 -0.05734 -0.05382 -0.06458 104 4YZ 0.01923 -0.01629 0.08279 -0.09060 0.01176 105 8 H 1S -0.05342 -0.13069 0.00090 -0.18078 -0.04809 106 2S 0.06736 -0.09100 0.25169 0.09616 -0.08916 107 9 O 1S 0.00362 -0.00195 -0.00577 0.00207 0.00838 108 2S -0.34475 -0.32060 -0.20513 -0.07278 0.16708 109 2PX 0.10242 0.00434 -0.15519 -0.44304 0.10127 110 2PY 0.29790 0.14013 0.20142 0.02427 0.00821 111 2PZ -0.17015 -0.19995 -0.13182 0.47262 0.19089 112 3S 0.73539 0.77165 0.61588 -0.00672 -0.23901 113 3PX -0.20335 0.01206 0.26612 0.70227 -0.08987 114 3PY -0.57789 -0.26171 -0.23118 0.05266 -0.01680 115 3PZ 0.30927 0.23138 0.25007 -1.01638 -0.46401 116 4XX -0.16447 -0.12248 -0.08987 -0.14013 0.03476 117 4YY -0.08174 -0.05747 -0.04517 0.03623 -0.00186 118 4ZZ -0.03786 -0.07028 -0.04094 0.04996 0.09572 119 4XY 0.02735 -0.02645 -0.00109 -0.05679 0.06393 120 4XZ 0.00864 -0.04834 -0.00063 -0.01415 -0.02984 121 4YZ -0.00146 0.00751 -0.03177 0.10230 0.00260 122 10 H 1S 0.32443 0.24568 0.10098 0.15060 0.19995 123 2S -0.83910 -0.54703 -0.27142 0.51878 0.09332 91 92 93 94 95 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.16853 1.24853 1.32825 1.40719 1.43915 1 1 C 1S -0.02009 -0.02868 0.00848 0.00963 0.02663 2 2S -0.38535 -0.54172 0.13026 -0.21173 0.33972 3 2PX -0.29830 -0.11620 -0.12435 -0.09247 0.06216 4 2PY -0.01118 0.09360 -0.01340 -0.01906 -0.02904 5 2PZ 0.06704 0.01600 -0.10755 -0.12233 0.02700 6 3S 0.14743 1.62186 -0.36500 0.12465 -1.61459 7 3PX 1.39503 0.47105 -0.70847 -0.87584 0.68448 8 3PY 0.62458 -1.19655 1.02603 0.81002 0.84899 9 3PZ -0.93903 -0.53244 0.60960 0.23671 -0.62961 10 4XX -0.18961 0.07792 -0.02894 -0.13055 0.35172 11 4YY 0.12110 -0.00359 -0.02973 0.10283 -0.24211 12 4ZZ -0.02699 -0.14631 0.07143 0.05664 -0.12955 13 4XY -0.06235 0.00764 -0.00970 0.06485 0.13121 14 4XZ 0.11935 0.04399 0.02460 0.04202 -0.18437 15 4YZ -0.08044 -0.02872 -0.01933 0.20032 0.27890 16 2 C 1S -0.03135 -0.06936 -0.06183 -0.10782 0.00992 17 2S -0.07710 -0.65276 -0.61617 -1.32812 0.05932 18 2PX 0.31618 -0.18619 -0.21364 0.05176 0.08280 19 2PY 0.23166 -0.06276 0.42011 -0.24739 0.15725 20 2PZ -0.28390 -0.14746 0.24055 0.04274 -0.19265 21 3S 0.18237 1.98345 2.12757 3.55769 -0.04376 22 3PX -0.72136 1.29861 0.73026 -0.17378 -0.60577 23 3PY -0.72301 0.32326 -1.59154 0.72455 -0.89281 24 3PZ 1.22212 0.94836 -0.97242 -0.29165 0.93956 25 4XX 0.03856 0.00160 0.01196 -0.03629 -0.11030 26 4YY -0.01539 -0.11492 -0.12751 -0.10799 0.11954 27 4ZZ -0.09699 -0.07831 -0.02068 -0.08394 0.01580 28 4XY 0.03772 -0.00731 0.05705 -0.09901 -0.08020 29 4XZ -0.07260 0.11324 0.03234 -0.04801 0.22735 30 4YZ 0.03086 -0.00200 -0.05403 -0.03358 -0.15678 31 3 H 1S -0.23568 -0.25316 0.11380 -0.04910 0.04106 32 2S -0.44606 -0.26544 0.29056 0.13007 -0.00360 33 4 Cl 1S 0.01229 0.00171 0.00548 -0.00268 0.00734 34 2S 0.00003 0.01409 0.00778 0.03579 -0.01922 35 2PX 0.02399 0.00974 0.02348 -0.04057 0.02592 36 2PY 0.04419 -0.02790 -0.01079 -0.02868 0.03498 37 2PZ 0.00100 0.01384 -0.01299 0.01330 0.00116 38 3S 0.31338 0.09415 0.16907 0.03218 0.14862 39 3PX -0.14681 -0.02533 -0.10403 0.19023 -0.13746 40 3PY -0.23183 0.13739 0.02554 0.14955 -0.16479 41 3PZ 0.00680 -0.05212 0.04389 -0.07148 0.00259 42 4S 0.01642 -0.76543 -0.26142 -1.00576 0.44728 43 4PX 0.18592 0.21385 0.05174 0.31216 -0.01633 44 4PY 0.02704 0.37760 0.26671 0.50962 -0.24636 45 4PZ -0.03925 -0.29554 0.14135 -0.05914 0.03314 46 5XX -0.16500 0.17527 0.18028 -0.04656 -0.12779 47 5YY 0.16345 -0.17358 -0.37650 -0.06972 0.18878 48 5ZZ 0.05605 -0.02092 0.20419 0.11832 -0.07808 49 5XY -0.20274 -0.02947 -0.01982 -0.22556 0.05493 50 5XZ 0.03307 0.09845 -0.20524 0.02775 0.00801 51 5YZ 0.17418 0.37987 -0.11581 -0.00112 0.03478 52 5 Cl 1S 0.00187 0.01127 -0.00922 -0.00521 0.00030 53 2S 0.00557 0.02222 0.02690 0.01626 -0.00566 54 2PX -0.00530 0.02031 -0.04079 -0.00885 -0.00164 55 2PY -0.01123 -0.00021 0.05461 0.03155 -0.00850 56 2PZ 0.00773 0.01130 0.01530 0.00292 0.01284 57 3S 0.06326 0.35998 -0.16091 -0.08967 -0.00385 58 3PX 0.00261 -0.09881 0.22128 0.05301 0.00810 59 3PY 0.04934 0.01361 -0.28797 -0.14082 0.01930 60 3PZ -0.02502 -0.04504 -0.08228 -0.01547 -0.03606 61 4S -0.10423 -1.00316 -1.01544 -0.13645 -0.00359 62 4PX 0.20910 0.33221 0.18315 0.01642 0.08243 63 4PY 0.05702 -0.55188 -0.47305 -0.13217 0.11421 64 4PZ -0.15542 -0.21854 -0.18705 -0.03124 -0.18174 65 5XX -0.24350 0.10637 0.09893 0.12199 -0.09314 66 5YY 0.35459 -0.14747 -0.17984 -0.20400 0.24926 67 5ZZ -0.09738 0.07215 0.04944 0.07219 -0.17296 68 5XY 0.20018 0.10570 0.09894 0.08536 -0.01012 69 5XZ 0.17153 -0.03859 0.07793 0.02104 0.20514 70 5YZ -0.17684 -0.32858 -0.06210 -0.04737 -0.17444 71 6 Cl 1S -0.00410 -0.00011 0.00954 -0.00118 -0.00519 72 2S 0.00924 0.01782 0.00398 0.02937 0.00798 73 2PX 0.00966 0.02150 0.02020 -0.00386 0.00009 74 2PY -0.00853 -0.00292 -0.02247 0.02319 -0.00780 75 2PZ -0.03452 -0.02330 0.02144 -0.03095 -0.02867 76 3S -0.07377 0.05441 0.26701 0.05207 -0.11699 77 3PX -0.05166 -0.08220 -0.08922 0.00855 0.01200 78 3PY 0.02942 0.01653 0.08129 -0.09828 0.01952 79 3PZ 0.18496 0.12035 -0.11995 0.13915 0.15480 80 4S -0.52294 -0.72368 -0.26498 -0.59568 -0.30710 81 4PX 0.08827 -0.23182 0.08506 -0.00857 -0.09780 82 4PY 0.05882 -0.12661 0.18863 -0.00238 0.11935 83 4PZ 0.27438 0.44756 0.23716 0.38611 0.13871 84 5XX 0.11325 -0.02244 -0.01796 0.10395 0.05752 85 5YY 0.02006 0.17711 0.15256 0.11127 -0.00753 86 5ZZ -0.16268 -0.16704 -0.12482 -0.20401 -0.05501 87 5XY 0.05502 -0.04652 0.05826 -0.01282 0.02803 88 5XZ -0.14086 0.37804 0.06713 -0.04290 0.12062 89 5YZ -0.15881 0.11436 -0.34662 0.11964 -0.20645 90 7 O 1S -0.00115 -0.01917 0.04472 0.03856 -0.00939 91 2S -0.16460 -0.39318 0.47836 0.66829 0.01790 92 2PX 0.00995 -0.16205 -0.32054 0.31447 0.00161 93 2PY 0.10092 0.03894 -0.08489 -0.22575 -0.04913 94 2PZ -0.11539 -0.03249 -0.26004 0.03603 -0.08409 95 3S 0.42048 1.12315 -1.78192 -1.83673 0.22243 96 3PX -0.20578 0.46414 0.77291 -0.97314 0.05813 97 3PY -0.35450 -0.21660 0.38236 0.78544 -0.15576 98 3PZ 0.30845 0.09013 0.67487 -0.08271 0.12281 99 4XX 0.03695 -0.12877 0.17090 0.35532 0.01446 100 4YY -0.16367 -0.12874 0.11115 0.20331 0.20090 101 4ZZ 0.02325 -0.07302 0.14479 0.00905 -0.23262 102 4XY -0.03967 0.07535 0.00115 -0.24847 0.06327 103 4XZ -0.06710 0.03650 0.13428 -0.02661 0.09311 104 4YZ 0.05504 0.06562 0.07006 -0.10080 -0.10781 105 8 H 1S 0.02911 0.09489 0.42266 -0.22905 0.04256 106 2S -0.01821 0.02982 0.35005 -0.28779 0.07000 107 9 O 1S -0.01794 0.00451 0.00717 -0.00928 -0.04455 108 2S -0.33335 0.05903 0.10692 -0.22347 -0.60086 109 2PX 0.12366 0.03769 -0.00334 -0.08785 0.01328 110 2PY -0.17949 0.03666 -0.03377 -0.07972 -0.12038 111 2PZ 0.19150 -0.35603 0.19625 0.00658 0.07736 112 3S 1.20780 -0.49543 -0.18166 0.45376 2.10031 113 3PX -0.17862 -0.35526 0.20554 0.24327 0.30816 114 3PY 0.65319 -0.22288 0.02547 0.05689 0.63484 115 3PZ -0.31521 0.98141 -0.61400 0.08180 -0.09705 116 4XX 0.05639 0.08379 0.01213 -0.00910 -0.33330 117 4YY -0.24192 0.04039 -0.02066 -0.12802 0.00900 118 4ZZ -0.08056 -0.05755 0.09626 -0.02956 -0.18027 119 4XY 0.06436 -0.05387 0.06091 -0.03446 -0.19696 120 4XZ -0.00057 -0.04449 0.10689 0.12083 0.03294 121 4YZ 0.00705 -0.07798 0.01134 -0.16307 -0.13631 122 10 H 1S 0.03910 -0.26638 0.13920 -0.16010 -0.06091 123 2S 0.13952 -0.30691 0.33622 0.02652 -0.01159 96 97 98 99 100 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.48118 1.58616 1.68736 1.69365 1.74696 1 1 C 1S -0.03232 -0.00150 -0.05813 -0.06866 -0.09248 2 2S -0.41270 0.12203 -0.35306 -1.02227 -1.11075 3 2PX 0.02317 0.04504 0.11725 -0.17983 -0.07097 4 2PY 0.01630 0.02650 0.00485 0.01261 0.10241 5 2PZ 0.02059 0.04764 0.02405 -0.04424 -0.01712 6 3S 1.56040 -0.25343 2.35447 4.19002 5.02039 7 3PX 0.03107 0.73135 -0.79585 0.80063 -0.00719 8 3PY -0.68893 0.65454 0.34710 0.57195 -0.98626 9 3PZ 0.20815 0.07101 0.00457 0.47509 0.59109 10 4XX -0.18261 -0.07413 -0.23743 0.14381 -0.02597 11 4YY 0.10244 0.07600 0.23506 -0.14945 0.12477 12 4ZZ 0.06261 -0.03035 -0.04063 0.07255 -0.07082 13 4XY 0.24311 -0.03371 -0.02585 -0.15686 0.27975 14 4XZ 0.16344 0.23117 -0.31394 0.12222 -0.03308 15 4YZ 0.35047 -0.01524 0.05275 0.09110 -0.13107 16 2 C 1S 0.04085 0.07042 -0.00686 0.08764 0.07209 17 2S 0.47604 1.05503 0.39095 0.79604 0.99059 18 2PX -0.01273 -0.17398 -0.22003 0.20455 0.00510 19 2PY 0.18602 -0.11155 -0.02019 -0.04743 -0.03000 20 2PZ 0.08810 0.03072 -0.06988 0.07703 0.03469 21 3S -1.54316 -2.59043 -0.48707 -3.40323 -3.27650 22 3PX 0.45299 0.76612 0.56554 0.44502 0.90414 23 3PY -0.92788 0.37434 -0.01243 0.03190 0.38054 24 3PZ -0.39478 -0.34354 0.18734 0.57363 0.36146 25 4XX 0.12399 0.22644 -0.42504 0.14203 -0.18683 26 4YY -0.03057 -0.14346 0.26558 -0.07407 0.13069 27 4ZZ -0.02131 0.00152 0.12977 0.00123 0.07713 28 4XY -0.08348 -0.06033 -0.09061 0.09333 -0.06071 29 4XZ -0.15621 -0.09983 -0.00474 0.10892 0.15535 30 4YZ -0.22347 -0.03812 -0.17605 0.21476 -0.15716 31 3 H 1S -0.10998 0.10156 -0.29735 -0.37857 -0.35564 32 2S -0.14181 0.04751 -0.19747 -0.38861 -0.39070 33 4 Cl 1S -0.00148 0.00845 -0.00215 0.00131 0.00243 34 2S -0.02109 -0.01186 0.00690 -0.01500 -0.01999 35 2PX 0.01966 0.02520 -0.00950 0.00491 0.01317 36 2PY 0.00736 0.01413 -0.00354 0.03148 0.01725 37 2PZ -0.01559 -0.00984 0.00082 0.00383 -0.00408 38 3S -0.09707 0.20047 -0.04889 -0.01081 0.01664 39 3PX -0.08337 -0.11263 0.02593 -0.03393 -0.06582 40 3PY -0.04620 -0.07317 0.01572 -0.14794 -0.07735 41 3PZ 0.05732 0.03753 -0.00801 -0.01410 0.01982 42 4S 0.68825 -0.24323 -0.00660 0.46393 0.24249 43 4PX -0.29767 0.09611 -0.04849 -0.19649 -0.13072 44 4PY -0.26837 0.10624 0.01281 -0.21578 -0.11691 45 4PZ 0.14789 0.01713 -0.01232 0.10031 -0.04107 46 5XX 0.10185 0.03171 -0.03903 -0.03890 -0.02023 47 5YY -0.10967 -0.05218 0.03356 0.12400 0.05289 48 5ZZ -0.00728 0.00689 0.03800 -0.07475 -0.05671 49 5XY 0.13527 0.05985 -0.03908 0.15000 0.08141 50 5XZ -0.15709 -0.08407 -0.00407 -0.06862 -0.01518 51 5YZ -0.14621 -0.05496 -0.00287 0.02081 0.01939 52 5 Cl 1S 0.00287 0.00427 -0.00090 0.00271 0.00239 53 2S 0.01467 -0.02616 0.00047 -0.02597 -0.01410 54 2PX -0.00612 0.03771 0.00289 0.01556 0.00914 55 2PY 0.00386 -0.00992 0.00387 -0.03082 -0.02770 56 2PZ 0.00239 -0.01763 0.00432 -0.00969 -0.00561 57 3S 0.10918 0.04788 -0.02732 0.00647 0.02181 58 3PX 0.02191 -0.15377 -0.01812 -0.07948 -0.06423 59 3PY -0.01009 0.05851 -0.01700 0.14593 0.13402 60 3PZ -0.00948 0.08054 -0.00897 0.03886 0.02798 61 4S -0.56254 0.36316 0.02197 0.57461 0.44041 62 4PX 0.18374 -0.15768 -0.05521 -0.20365 -0.19249 63 4PY -0.24535 0.15256 0.00743 0.26479 0.19037 64 4PZ -0.05546 0.03089 -0.07121 0.08803 0.10481 65 5XX -0.00171 0.14695 0.03014 -0.05106 -0.05393 66 5YY -0.01927 -0.11580 0.01283 0.08539 0.10719 67 5ZZ 0.05898 -0.05823 -0.03003 -0.05739 -0.04066 68 5XY 0.05621 -0.15236 -0.00487 -0.12680 -0.11721 69 5XZ 0.00522 -0.09493 0.05253 -0.09420 -0.09059 70 5YZ -0.02787 0.03519 -0.07390 0.05253 0.01176 71 6 Cl 1S 0.00096 -0.00249 -0.00016 0.00916 0.00503 72 2S -0.01597 -0.03371 0.01144 -0.01792 -0.01023 73 2PX -0.00630 -0.00536 0.00778 -0.00091 0.00084 74 2PY -0.02269 0.00497 -0.00686 -0.00263 0.00554 75 2PZ 0.02246 0.03272 -0.00474 0.03778 0.03009 76 3S -0.01820 -0.16014 0.01475 0.21031 0.10625 77 3PX 0.02076 0.02824 -0.02986 -0.00115 -0.00402 78 3PY 0.08467 -0.01866 0.02593 0.02133 -0.02744 79 3PZ -0.11402 -0.14580 -0.00209 -0.18592 -0.16391 80 4S 0.49699 0.99131 -0.07396 -0.00216 0.21198 81 4PX 0.01721 -0.07193 -0.04708 0.04647 -0.00600 82 4PY 0.07755 -0.00502 -0.02866 -0.06553 0.02277 83 4PZ -0.27933 -0.59820 0.04080 0.01184 -0.12114 84 5XX -0.08328 -0.14117 0.01913 -0.10610 -0.10866 85 5YY -0.01855 -0.11428 0.06680 -0.01585 0.01814 86 5ZZ 0.09639 0.23186 -0.03856 0.09150 0.10232 87 5XY 0.00851 0.01927 0.00997 -0.00309 -0.00892 88 5XZ -0.07197 0.03486 0.08331 -0.05079 0.01702 89 5YZ -0.23615 0.03491 -0.03052 0.06823 -0.00947 90 7 O 1S -0.02233 0.01041 0.04652 0.04789 0.03009 91 2S -0.41457 0.26467 0.47337 0.66384 0.47968 92 2PX -0.09842 -0.09881 -0.08000 0.03265 -0.03384 93 2PY 0.12100 -0.11218 -0.01754 -0.03783 -0.14804 94 2PZ 0.02262 -0.03482 -0.06977 -0.10252 -0.04685 95 3S 0.89521 -0.59065 -1.81403 -2.26904 -1.55771 96 3PX 0.11535 0.24141 0.04422 -0.33046 0.07941 97 3PY -0.22069 0.10545 0.59130 0.56414 0.64643 98 3PZ -0.18226 0.20971 0.41619 0.39956 0.17959 99 4XX -0.07371 0.26642 0.02483 -0.17812 0.41330 100 4YY -0.18589 -0.00874 0.16567 0.16145 -0.02381 101 4ZZ -0.07370 -0.09547 0.16152 0.49789 -0.04509 102 4XY -0.09280 0.07228 -0.25882 -0.32168 0.04901 103 4XZ -0.08720 -0.08421 0.15291 0.36997 -0.19394 104 4YZ -0.29584 0.18848 -0.01731 -0.05798 -0.00093 105 8 H 1S -0.12745 0.21690 0.22521 0.13704 0.17069 106 2S -0.08136 0.17080 -0.04434 0.10535 0.07106 107 9 O 1S 0.02602 -0.05823 0.01804 0.00510 0.05174 108 2S 0.34941 -1.05213 -0.01263 0.13570 0.39725 109 2PX 0.06703 -0.15365 -0.12313 0.10555 -0.05289 110 2PY 0.09099 -0.20882 -0.06816 0.04324 -0.13144 111 2PZ -0.05827 -0.06588 -0.09620 -0.03239 -0.13949 112 3S -1.20391 2.76680 -0.53291 -0.53966 -2.20700 113 3PX -0.40787 0.44199 0.08624 -0.28619 -0.54207 114 3PY -0.44749 0.74647 -0.28005 -0.21245 -0.62212 115 3PZ 0.38229 0.29842 0.33761 0.10350 0.51631 116 4XX 0.13686 -0.00528 0.22592 0.01527 -0.10387 117 4YY 0.05484 -0.34119 -0.02971 0.01252 0.14184 118 4ZZ 0.09975 -0.41742 -0.14022 0.09175 0.28395 119 4XY -0.01979 -0.26240 0.01773 -0.12925 0.30346 120 4XZ -0.27445 -0.01183 -0.35589 0.07869 0.41936 121 4YZ -0.28288 -0.04167 0.36206 -0.17294 -0.04689 122 10 H 1S -0.12896 -0.25074 -0.10884 -0.10485 -0.12526 123 2S -0.20266 -0.31727 -0.10930 -0.04677 -0.20344 101 102 103 104 105 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.75477 1.78325 1.89002 1.89985 2.04587 1 1 C 1S -0.01018 -0.05257 -0.02454 -0.03309 -0.03961 2 2S 0.13035 -0.92218 -0.30006 0.13644 -0.36859 3 2PX 0.08684 -0.09642 -0.00830 0.18219 0.19427 4 2PY -0.01194 -0.01576 -0.01749 0.04683 -0.07635 5 2PZ 0.02158 -0.05328 -0.03854 0.11379 0.02183 6 3S -0.06147 3.42184 1.33692 0.32223 1.44947 7 3PX -0.33130 0.03457 -0.05076 0.82097 0.13339 8 3PY 0.60808 0.30302 0.82717 -0.06775 0.00294 9 3PZ -0.04956 0.39251 0.59630 -1.14818 1.26303 10 4XX -0.13676 0.15680 -0.04538 -0.06502 -0.02098 11 4YY 0.10478 -0.02536 0.09962 -0.14839 0.27070 12 4ZZ -0.01053 -0.08357 -0.04603 0.13303 -0.31003 13 4XY -0.08754 -0.03081 -0.26510 0.03090 -0.05602 14 4XZ -0.14025 -0.02263 -0.00492 -0.42689 -0.05071 15 4YZ 0.11432 0.07276 0.17368 -0.03456 0.11814 16 2 C 1S -0.01040 0.03005 0.01625 -0.00796 0.01185 17 2S 0.19503 0.00049 0.32619 0.27229 0.14139 18 2PX -0.17873 0.27457 -0.03249 -0.12460 -0.03031 19 2PY 0.11591 0.07202 -0.02591 -0.01282 0.00977 20 2PZ -0.03557 -0.01029 0.02020 -0.19860 0.08446 21 3S 0.08354 -1.12136 -0.98896 -0.29897 -0.87257 22 3PX 0.32627 -0.03064 0.43477 0.13863 1.16604 23 3PY -0.51326 -0.21560 -0.20401 0.02026 -0.04650 24 3PZ -0.10119 0.47355 -0.05215 1.27219 -0.62861 25 4XX -0.21734 0.30371 -0.13671 0.11859 -0.09764 26 4YY 0.06544 -0.16126 0.05922 -0.25307 0.67881 27 4ZZ 0.12660 -0.09611 0.04766 0.08993 -0.58162 28 4XY 0.37766 0.11913 -0.16047 -0.02636 -0.02222 29 4XZ -0.01007 -0.18497 0.09393 -0.74679 -0.19641 30 4YZ 0.67350 0.07456 0.12723 -0.03349 0.05829 31 3 H 1S -0.03306 -0.26141 0.01055 -0.52480 0.28878 32 2S 0.04431 -0.28095 0.08252 -0.37033 0.24698 33 4 Cl 1S 0.00287 0.00345 0.00475 0.00116 -0.00555 34 2S 0.00036 -0.00413 -0.01509 -0.00211 0.03873 35 2PX 0.01659 0.01392 0.01158 0.00998 -0.01456 36 2PY -0.00087 0.01104 0.01754 0.00445 -0.03046 37 2PZ 0.00712 0.00048 -0.00343 0.00577 0.00298 38 3S 0.07960 0.08440 0.10222 0.02500 -0.08818 39 3PX -0.07557 -0.07097 -0.05667 -0.04412 0.04286 40 3PY -0.00800 -0.07114 -0.07072 -0.03466 0.11469 41 3PZ -0.01139 0.00072 0.01204 -0.03220 -0.00238 42 4S -0.02081 0.16963 0.03806 0.10600 -0.34780 43 4PX 0.00680 -0.00735 -0.00488 -0.04116 0.04341 44 4PY 0.02475 -0.09149 -0.01219 -0.05417 0.19840 45 4PZ -0.00709 0.02116 0.04935 -0.05825 -0.03096 46 5XX 0.08419 0.00557 -0.05427 0.04726 0.07437 47 5YY -0.04608 -0.00341 0.04672 -0.02950 -0.06943 48 5ZZ -0.03430 -0.00186 -0.03809 -0.01314 0.13731 49 5XY 0.03853 0.04305 0.06067 0.04515 -0.12000 50 5XZ 0.04284 -0.02934 -0.04343 -0.00857 0.02156 51 5YZ 0.10388 0.02899 -0.02911 0.03776 0.05866 52 5 Cl 1S -0.00275 0.00082 -0.00270 0.00074 -0.00598 53 2S 0.00577 -0.00843 0.00435 0.00217 0.04362 54 2PX -0.01354 0.00246 -0.00231 0.00958 -0.01710 55 2PY 0.01322 -0.01190 0.00843 -0.00306 0.03254 56 2PZ -0.00607 -0.00195 0.00042 0.00604 0.00830 57 3S -0.06280 0.00347 -0.07209 0.02086 -0.09021 58 3PX 0.05715 -0.01303 0.01016 -0.04582 0.05476 59 3PY -0.06879 0.05518 -0.03105 0.03596 -0.12113 60 3PZ 0.00859 0.00475 0.00331 -0.02940 -0.02190 61 4S -0.20319 0.18081 0.04230 0.13057 -0.42165 62 4PX 0.02792 -0.04270 -0.07444 -0.04622 0.05329 63 4PY -0.08773 0.10626 0.00839 0.06694 -0.23922 64 4PZ -0.06904 0.00459 -0.04551 -0.03857 -0.06285 65 5XX -0.04292 -0.04080 0.05324 0.05905 0.09324 66 5YY -0.02049 0.04461 -0.03217 -0.03106 -0.07256 67 5ZZ 0.07304 -0.01811 0.01004 -0.00666 0.13565 68 5XY 0.08982 -0.05573 0.01092 -0.03894 0.13148 69 5XZ -0.00204 -0.02899 0.01853 -0.01770 0.04343 70 5YZ 0.06787 0.01233 -0.03730 -0.05210 -0.09496 71 6 Cl 1S -0.00160 -0.00079 0.00175 -0.00488 0.00859 72 2S 0.00308 0.00927 -0.00292 0.03024 -0.05043 73 2PX 0.00543 -0.01824 0.00114 0.00265 -0.00660 74 2PY 0.00302 0.00120 0.00071 0.00289 -0.00380 75 2PZ -0.00295 -0.00833 0.01081 -0.03779 0.05267 76 3S -0.04199 -0.00088 0.03925 -0.07860 0.15127 77 3PX -0.01927 0.05711 -0.00521 -0.02040 0.01028 78 3PY 0.00499 -0.00650 0.00275 -0.01199 0.01545 79 3PZ 0.00650 0.03205 -0.06101 0.16075 -0.21438 80 4S 0.09487 -0.15607 0.11752 -0.55973 0.55382 81 4PX -0.03688 0.03962 0.01113 -0.11231 0.04508 82 4PY 0.00834 0.04069 0.00904 -0.01794 0.01641 83 4PZ -0.05934 0.06461 -0.07121 0.30187 -0.31178 84 5XX 0.00847 -0.01821 -0.04958 0.16557 -0.22584 85 5YY 0.00953 0.03978 0.00854 0.10840 -0.15489 86 5ZZ 0.00411 0.00193 0.04592 -0.18159 0.20642 87 5XY -0.01450 0.00471 0.01542 -0.00159 0.00670 88 5XZ 0.06134 -0.16284 0.01082 0.00793 -0.09540 89 5YZ 0.08383 -0.01915 0.01528 0.02401 -0.02785 90 7 O 1S 0.02379 0.03179 0.03633 -0.00495 0.00925 91 2S -0.00661 0.54171 0.02677 -0.06586 -0.03704 92 2PX -0.18754 0.05869 -0.00170 0.02308 -0.07257 93 2PY 0.06739 -0.06313 0.22363 0.02597 0.07667 94 2PZ -0.07167 -0.00972 -0.00194 -0.08470 0.12029 95 3S -0.46935 -1.83832 -0.94090 0.42630 -0.36680 96 3PX 0.31299 -0.37118 -0.25884 0.07974 -0.02764 97 3PY 0.07140 0.61645 0.09201 -0.25861 0.15201 98 3PZ 0.27084 0.14143 0.12128 0.26609 -0.27115 99 4XX 0.33418 0.37956 -0.02395 -0.21735 -0.12876 100 4YY -0.04452 0.29532 0.51295 0.14293 -0.02862 101 4ZZ -0.22105 -0.34551 -0.35839 0.03827 0.12959 102 4XY -0.13317 0.19378 0.28733 0.10134 -0.02709 103 4XZ -0.15915 0.03019 0.15957 0.06213 0.03509 104 4YZ -0.27429 0.26076 0.02549 0.00212 0.43733 105 8 H 1S 0.15381 0.00101 0.02713 0.14593 -0.00782 106 2S 0.02604 -0.01731 -0.05239 0.04365 -0.00319 107 9 O 1S -0.01108 0.02069 -0.00832 -0.01189 0.01223 108 2S -0.14034 0.51471 0.16133 -0.16694 0.02056 109 2PX 0.00529 0.09564 -0.04570 -0.00368 -0.01098 110 2PY -0.00179 0.08291 0.21387 -0.06275 -0.02837 111 2PZ 0.01510 0.01185 0.03642 -0.04986 0.06939 112 3S 0.49170 -1.49718 -0.15469 0.58806 -0.41807 113 3PX 0.13580 -0.34924 0.16055 0.01870 -0.13306 114 3PY 0.06211 -0.52096 -0.33011 0.32543 -0.14861 115 3PZ -0.01088 -0.01944 -0.18256 0.21823 -0.24645 116 4XX -0.13611 -0.09091 0.42761 -0.14783 -0.21647 117 4YY 0.05097 0.31130 -0.52489 -0.00546 0.20183 118 4ZZ -0.01969 0.05468 0.13719 0.05302 0.05410 119 4XY -0.09244 -0.01512 0.24009 0.01716 -0.09026 120 4XZ -0.01609 -0.42983 0.10753 0.23696 0.07591 121 4YZ -0.12278 0.17838 -0.22050 -0.16728 -0.31715 122 10 H 1S -0.02281 0.00549 0.01787 -0.09039 0.04923 123 2S -0.05185 0.03649 0.00238 0.08927 -0.07007 106 107 108 109 110 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.06785 2.10907 2.14229 2.24858 2.33738 1 1 C 1S -0.00787 -0.01291 -0.00966 -0.01928 -0.07071 2 2S -0.01031 -0.33564 -0.23052 0.12036 -0.41880 3 2PX 0.00265 0.06437 0.07317 0.07605 -0.14087 4 2PY 0.02881 -0.23604 0.32945 0.01332 -0.10728 5 2PZ 0.01509 -0.06123 0.00277 0.07180 0.04076 6 3S 0.29967 0.87778 0.57829 0.28909 3.22847 7 3PX 0.04299 -0.10135 -0.19168 0.90662 -0.27000 8 3PY 0.14490 -0.01504 0.32615 0.03542 -0.31959 9 3PZ 0.14544 1.16526 1.20045 0.32461 1.26315 10 4XX -0.03465 0.16524 0.11147 -0.31322 0.03713 11 4YY 0.00322 0.23280 0.16626 -0.28660 -0.08836 12 4ZZ 0.04392 -0.41394 -0.28716 0.64528 0.13912 13 4XY -0.07503 -0.22878 0.41285 0.03340 -0.28815 14 4XZ -0.00221 -0.04265 -0.01134 0.31076 -0.02067 15 4YZ -0.30770 0.20128 -0.27493 0.20658 -0.39548 16 2 C 1S 0.00047 0.01444 0.00527 0.01937 0.02951 17 2S 0.01815 0.11202 -0.14550 -0.01838 -0.06612 18 2PX -0.00688 0.06216 0.08557 0.07126 0.15600 19 2PY -0.13179 -0.00098 -0.02111 -0.02976 0.06797 20 2PZ 0.00433 -0.02047 0.02218 -0.00573 0.03383 21 3S -0.11402 -0.73476 -0.17973 -0.63016 -0.96844 22 3PX 0.23290 0.01249 0.07598 0.53694 0.58861 23 3PY 1.32665 0.20273 -0.15516 0.15278 -0.26984 24 3PZ -0.05492 0.62366 0.15902 0.38591 0.22943 25 4XX -0.04234 -0.21395 -0.18357 -0.52478 -0.30951 26 4YY 0.17497 -0.41448 -0.12101 0.22244 0.18456 27 4ZZ -0.13721 0.63292 0.35387 0.36882 0.24009 28 4XY 0.76491 0.16712 0.00506 0.10399 -0.37061 29 4XZ 0.01130 -0.03450 0.00210 -0.04082 -0.05025 30 4YZ -0.48256 -0.26285 0.25097 -0.00715 -0.06675 31 3 H 1S -0.03661 0.46449 0.43179 -0.29888 -0.15579 32 2S 0.02830 0.28654 0.33166 0.25180 0.20884 33 4 Cl 1S -0.01037 -0.00020 0.00235 -0.00087 0.00138 34 2S 0.08861 -0.01119 -0.02078 0.01363 -0.02059 35 2PX -0.04464 0.00167 0.00579 -0.00658 0.00667 36 2PY -0.05782 0.00839 0.01595 -0.00375 0.01297 37 2PZ 0.01926 -0.00221 0.00040 0.00764 -0.00584 38 3S -0.12838 -0.03029 0.03277 -0.00201 -0.00057 39 3PX 0.16633 -0.00183 -0.01386 0.01542 -0.03405 40 3PY 0.20505 -0.03468 -0.05707 0.01175 -0.04172 41 3PZ -0.07507 -0.00073 -0.00336 -0.03591 0.01770 42 4S -0.96595 0.20197 0.17266 -0.16791 0.26267 43 4PX 0.31242 -0.09381 -0.09359 0.04100 -0.11443 44 4PY 0.44022 -0.10113 -0.05190 0.08451 -0.12420 45 4PZ -0.12519 -0.01422 0.02635 -0.00693 0.01800 46 5XX 0.10720 -0.01676 -0.02358 -0.00172 -0.06324 47 5YY -0.08954 0.00748 0.01158 0.02812 0.04427 48 5ZZ 0.27998 -0.01480 -0.06988 0.02444 -0.04253 49 5XY -0.32431 0.06144 0.08674 -0.05684 0.06904 50 5XZ 0.09015 -0.01789 -0.00766 0.00216 -0.03036 51 5YZ 0.12996 -0.02590 -0.01379 0.02274 -0.04025 52 5 Cl 1S 0.00839 0.00609 -0.00330 -0.00006 -0.00301 53 2S -0.07139 -0.05447 0.00236 -0.00012 0.02662 54 2PX 0.03739 0.02113 -0.00555 -0.00106 -0.01088 55 2PY -0.04417 -0.03732 0.00493 -0.00528 0.01034 56 2PZ -0.02030 -0.00925 -0.00205 0.00182 0.01151 57 3S 0.10386 0.07442 -0.09654 -0.00581 -0.04288 58 3PX -0.14522 -0.07010 0.02585 -0.00769 0.03358 59 3PY 0.15272 0.13672 -0.02660 0.02132 -0.02777 60 3PZ 0.08093 0.02755 0.00120 -0.01395 -0.04389 61 4S 0.78132 0.52363 0.09365 0.05890 -0.21048 62 4PX -0.26258 -0.20615 -0.05183 -0.03519 0.02513 63 4PY 0.34000 0.22719 0.05616 0.01664 -0.11384 64 4PZ 0.13646 0.05453 -0.00945 0.03002 -0.02938 65 5XX -0.09086 -0.07192 -0.01005 -0.02709 0.04219 66 5YY 0.06333 0.03641 0.00463 0.04325 0.00326 67 5ZZ -0.21093 -0.15491 0.03484 -0.00567 0.06283 68 5XY -0.24887 -0.20201 -0.00229 0.00989 0.05390 69 5XZ -0.09546 -0.05589 -0.00012 -0.01969 0.02075 70 5YZ 0.12960 0.08157 0.02448 0.01764 -0.06904 71 6 Cl 1S 0.00128 -0.00553 -0.00150 -0.00354 0.00023 72 2S -0.00965 0.06853 0.03854 0.02589 0.02629 73 2PX -0.00049 0.00360 0.00045 0.00479 -0.00067 74 2PY 0.00865 0.00257 0.00372 0.00513 -0.00707 75 2PZ 0.00919 -0.04569 -0.02231 -0.01727 -0.01049 76 3S 0.01896 -0.03408 0.03153 -0.05597 0.05892 77 3PX 0.00037 -0.01760 -0.00772 -0.01151 -0.00552 78 3PY -0.04777 -0.01411 -0.00882 -0.02375 0.03407 79 3PZ -0.03599 0.13625 0.05844 0.05197 0.00949 80 4S 0.11397 -0.63374 -0.38929 -0.16218 -0.24868 81 4PX -0.00138 0.03262 0.05693 -0.09735 0.03536 82 4PY -0.06786 -0.01327 -0.00204 0.01297 -0.02681 83 4PZ -0.07258 0.36755 0.23504 0.09203 0.14290 84 5XX -0.04246 0.18828 0.08706 0.06478 0.01807 85 5YY -0.03511 0.25601 0.14091 0.09088 0.10643 86 5ZZ 0.04375 -0.19960 -0.10475 -0.05489 -0.04277 87 5XY 0.00898 0.00449 -0.00981 -0.01403 0.01316 88 5XZ -0.00394 0.00711 -0.02684 0.09438 -0.02482 89 5YZ 0.03330 0.00563 0.04165 0.01257 -0.00933 90 7 O 1S 0.01684 0.01792 0.01381 -0.01476 0.03225 91 2S 0.13066 -0.25028 0.42140 -0.00760 0.51096 92 2PX 0.02453 -0.11477 0.09228 0.05789 -0.00449 93 2PY -0.01711 0.17776 -0.13739 -0.06744 -0.07177 94 2PZ -0.03359 0.14194 0.00870 0.02547 -0.01152 95 3S -0.48287 -0.05750 -1.18758 0.26904 -1.75825 96 3PX -0.12077 -0.06140 -0.28558 -0.31167 0.15848 97 3PY 0.09606 0.00265 0.45675 -0.01656 0.64648 98 3PZ 0.08727 -0.39811 -0.05771 -0.27370 0.20108 99 4XX 0.03319 0.13692 -0.17652 0.03621 0.05960 100 4YY 0.22477 -0.18601 0.09774 -0.14338 0.05744 101 4ZZ -0.09846 0.02996 0.28877 0.07967 0.08846 102 4XY 0.05509 -0.26026 0.21230 0.28933 0.08646 103 4XZ 0.09267 -0.03410 0.11114 0.12974 -0.44334 104 4YZ -0.21023 0.35093 0.06362 0.39827 -0.08738 105 8 H 1S 0.01248 -0.20229 0.06053 -0.27263 0.54938 106 2S 0.01995 -0.02814 -0.00472 0.05317 -0.01037 107 9 O 1S -0.00944 0.01857 0.01816 -0.02836 0.04625 108 2S -0.02035 0.26294 -0.26564 -0.16292 0.80067 109 2PX -0.02559 0.02313 -0.15313 0.08329 0.11048 110 2PY 0.01742 0.04129 -0.19596 0.07238 0.13148 111 2PZ 0.03417 0.05785 0.16891 -0.04141 0.04457 112 3S 0.12060 -0.88246 0.08213 0.75654 -2.53760 113 3PX 0.10801 -0.15843 0.19818 -0.15861 -0.53372 114 3PY -0.01280 -0.28762 0.09544 0.16469 -0.82505 115 3PZ -0.15316 -0.30614 -0.51233 0.28863 -0.53413 116 4XX 0.07472 -0.00109 0.06748 -0.35288 0.26281 117 4YY -0.12062 0.08857 -0.07295 -0.10867 0.25335 118 4ZZ -0.04244 0.07136 -0.05369 0.37075 -0.15338 119 4XY -0.07879 -0.06529 0.19683 -0.10914 -0.49650 120 4XZ -0.08266 0.12041 -0.40474 -0.15902 -0.05194 121 4YZ -0.27640 -0.12786 -0.42569 -0.06648 -0.35792 122 10 H 1S 0.06694 0.13618 0.03769 -0.53891 0.57590 123 2S 0.02261 0.04372 0.04678 0.00064 -0.01981 111 112 113 114 115 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.38840 2.52620 2.56142 2.63110 2.85020 1 1 C 1S -0.04464 0.00896 -0.08460 -0.05596 0.03198 2 2S -0.09526 0.07874 -0.20969 0.09168 -0.07455 3 2PX 0.06256 0.19954 -0.03764 -0.10493 0.19100 4 2PY 0.01510 0.02734 0.10448 0.08963 0.89967 5 2PZ 0.05409 0.03100 0.11901 0.15029 -0.01665 6 3S 1.36712 -0.83343 2.80289 1.91822 -1.15082 7 3PX 0.73993 0.91276 0.19277 -0.37329 0.15621 8 3PY -0.45247 -0.12280 0.49400 0.03880 1.36785 9 3PZ 0.30612 -0.80542 0.36080 0.70530 -0.03631 10 4XX 0.09793 -0.06222 0.26030 0.79002 -0.05104 11 4YY -0.06939 0.27450 0.07662 -0.37603 -0.17706 12 4ZZ -0.05981 -0.29946 -0.42624 -0.40111 0.23973 13 4XY 0.19754 -0.34199 0.09487 -0.19616 -0.98923 14 4XZ 0.31674 0.58467 0.49390 -0.06262 -0.03506 15 4YZ -0.09870 -0.40292 0.50640 -0.05364 0.41700 16 2 C 1S 0.02692 0.02069 0.04900 0.03573 -0.01263 17 2S 0.20824 -0.01253 -0.16344 0.07608 -0.06985 18 2PX 0.06625 0.03782 0.18480 0.05256 -0.01455 19 2PY 0.05616 0.04893 -0.08021 -0.01061 -0.05923 20 2PZ 0.01704 0.00623 0.05961 0.10540 -0.01269 21 3S -1.16164 -0.18605 -0.87673 -0.72671 0.38986 22 3PX 0.70975 0.11384 0.64744 0.75746 -0.17101 23 3PY -0.31116 -0.11803 0.21986 0.09838 0.21813 24 3PZ 0.41123 0.37532 0.50996 0.01082 -0.04570 25 4XX -0.30507 -0.13024 -0.25798 -0.18218 0.01302 26 4YY 0.18936 0.05585 0.27105 0.30836 -0.02083 27 4ZZ 0.08870 0.14778 0.20706 -0.06742 -0.01757 28 4XY -0.04558 -0.25499 0.27665 -0.07280 -0.01569 29 4XZ -0.29714 -0.23632 -0.35578 -0.36579 0.03966 30 4YZ 0.06807 -0.07049 0.03451 -0.02170 -0.07771 31 3 H 1S -0.05364 0.16632 0.05567 0.15021 -0.00954 32 2S -0.07110 -0.36439 -0.27218 0.04066 0.12917 33 4 Cl 1S -0.00161 0.00260 -0.00300 -0.00286 0.00176 34 2S -0.00488 -0.01254 0.03327 0.01546 0.01441 35 2PX 0.00544 0.00570 -0.00890 -0.00210 -0.00651 36 2PY 0.00302 0.00800 -0.01382 -0.01151 -0.00376 37 2PZ -0.00072 -0.00379 0.00896 0.00073 0.00234 38 3S -0.06459 0.05922 -0.03408 -0.06615 0.08426 39 3PX -0.02526 -0.02976 0.01843 0.00527 0.01807 40 3PY -0.01747 -0.03120 0.03811 0.04621 0.01271 41 3PZ 0.00341 0.00949 -0.03684 -0.00222 -0.01511 42 4S 0.26011 0.08561 -0.26826 -0.13264 -0.34114 43 4PX -0.16236 -0.00879 0.07282 -0.01571 0.18390 44 4PY -0.08864 -0.05009 0.12657 0.07734 0.12625 45 4PZ -0.01456 -0.00573 -0.04899 -0.04935 0.02060 46 5XX 0.04579 -0.04148 0.04601 0.05322 -0.04363 47 5YY -0.00501 0.01547 0.00032 -0.02514 0.02141 48 5ZZ -0.02678 -0.03554 0.09161 0.05569 0.04461 49 5XY 0.04135 0.01861 -0.06673 -0.01555 -0.06198 50 5XZ -0.01513 -0.01914 0.01513 0.01010 -0.00733 51 5YZ 0.01671 -0.02482 0.06231 0.02451 -0.00966 52 5 Cl 1S 0.00057 -0.00127 -0.00147 -0.00392 -0.00104 53 2S 0.02016 0.01697 -0.00554 0.01869 -0.01604 54 2PX -0.00411 -0.00394 0.00295 0.00016 0.00580 55 2PY 0.00607 0.00640 -0.00357 0.01290 -0.00264 56 2PZ 0.00699 0.00509 -0.00309 0.00244 -0.00104 57 3S 0.05437 -0.00696 -0.05981 -0.09584 -0.06034 58 3PX -0.00202 0.00895 -0.01850 -0.00533 -0.01159 59 3PY -0.01004 -0.01196 0.01513 -0.04489 0.00317 60 3PZ -0.03037 -0.01822 0.00963 -0.00408 0.00810 61 4S -0.30409 -0.11732 0.23947 -0.03630 0.28626 62 4PX 0.09873 0.03684 -0.13334 -0.06099 -0.13363 63 4PY -0.13563 -0.05671 0.09821 -0.04189 0.11021 64 4PZ -0.04725 -0.03976 -0.01752 -0.04677 0.00352 65 5XX 0.00536 0.04149 0.00451 0.08739 0.02980 66 5YY 0.00585 -0.00426 0.01449 -0.03262 -0.02373 67 5ZZ 0.05296 0.02648 -0.01253 0.05603 -0.05220 68 5XY 0.05963 0.03834 -0.03688 0.00466 -0.04563 69 5XZ 0.00461 0.01186 -0.01682 0.01297 0.01008 70 5YZ -0.04292 -0.04328 0.00283 -0.04900 0.00067 71 6 Cl 1S -0.00306 -0.00390 -0.00201 0.00225 0.00072 72 2S 0.01132 0.01267 0.02636 -0.00194 -0.00299 73 2PX 0.00243 0.00574 0.00345 -0.00028 0.00309 74 2PY -0.00479 -0.00334 0.00480 0.00031 0.00446 75 2PZ -0.00655 -0.01188 -0.01256 0.00793 -0.00053 76 3S -0.07964 -0.10333 -0.01837 0.06572 0.01960 77 3PX -0.00930 -0.02002 -0.02281 -0.01064 -0.01167 78 3PY 0.02238 0.01443 -0.01869 -0.00197 -0.02198 79 3PZ 0.02069 0.05234 0.03094 -0.05055 0.00773 80 4S 0.01709 -0.06406 -0.24312 0.04893 -0.03647 81 4PX -0.07458 -0.07299 -0.01871 0.01137 0.02002 82 4PY 0.00314 -0.01160 -0.01973 -0.00304 0.00362 83 4PZ -0.03065 0.02453 0.13685 -0.02652 0.01859 84 5XX 0.01990 0.06624 0.05573 -0.03604 0.00040 85 5YY 0.04622 0.03689 0.09385 0.00783 -0.01311 86 5ZZ 0.00733 -0.02123 -0.03718 0.01189 -0.01082 87 5XY -0.00727 0.00155 0.00467 -0.00131 0.00764 88 5XZ 0.03716 0.05995 0.00190 -0.02765 0.00671 89 5YZ -0.01635 -0.00584 0.02979 0.00293 0.01344 90 7 O 1S -0.03820 -0.01704 0.04541 0.02045 0.02238 91 2S -0.29746 -0.21896 0.60051 0.31393 0.37137 92 2PX 0.06020 -0.05870 -0.00223 -0.00299 -0.00821 93 2PY -0.00314 0.04601 -0.04253 -0.05927 0.04034 94 2PZ -0.00982 -0.03312 -0.04668 -0.00134 0.02299 95 3S 0.98161 0.92165 -2.04533 -1.13844 -1.13306 96 3PX -0.47794 0.27205 -0.05849 -0.09577 -0.44097 97 3PY -0.18293 -0.51665 0.60750 0.65452 0.57369 98 3PZ -0.29262 0.22869 0.44957 0.06248 0.20312 99 4XX 0.34196 -0.15192 -0.36032 0.51778 0.17584 100 4YY -0.25064 0.35163 0.27457 -0.55314 -0.44686 101 4ZZ -0.28002 -0.33180 0.32755 0.16576 0.22961 102 4XY -0.00625 -0.13839 0.33833 -0.05242 0.36098 103 4XZ 0.67163 0.20992 -0.35033 0.04361 0.09058 104 4YZ -0.03478 -0.36965 -0.15762 -0.20942 -0.22716 105 8 H 1S -0.86767 0.06136 0.68422 -0.16178 -0.03099 106 2S 0.06982 0.16603 -0.02812 0.02957 -0.05017 107 9 O 1S 0.03629 -0.02655 0.00977 0.00935 -0.04174 108 2S 0.36347 -0.42771 0.11908 0.09123 -0.65789 109 2PX 0.00026 0.00845 0.01413 0.00747 0.02209 110 2PY 0.03262 -0.04776 0.01769 0.04956 0.04290 111 2PZ 0.03166 -0.04085 -0.02426 -0.04637 0.03923 112 3S -1.17409 1.36563 -0.50695 -0.57561 2.18211 113 3PX -0.15459 -0.02698 -0.09125 -0.07632 0.84093 114 3PY -0.24704 0.58575 -0.25512 -0.47159 1.13025 115 3PZ -0.42978 0.38675 0.13113 0.31906 -0.50051 116 4XX 0.39510 -0.66443 0.18674 0.16931 -0.05308 117 4YY 0.33468 0.22950 0.06012 -0.58430 0.61719 118 4ZZ -0.51143 0.31307 -0.19552 0.53172 -0.55924 119 4XY -0.10482 0.05390 0.00710 0.06511 0.75139 120 4XZ 0.28297 -0.07924 0.24123 -0.22617 -0.12729 121 4YZ 0.05722 0.05314 0.37976 0.02754 -0.27838 122 10 H 1S 0.75431 -0.51447 0.13556 -0.50037 0.17225 123 2S -0.04502 0.03689 -0.08367 -0.02743 0.14798 116 117 118 119 120 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.88217 3.74600 3.78060 4.01996 4.26974 1 1 C 1S -0.07697 -0.02920 -0.10422 -0.13667 0.17195 2 2S 0.41556 0.42583 1.05324 0.70806 -0.93776 3 2PX -0.59759 0.04017 0.10987 0.03852 -0.02163 4 2PY 0.21376 -0.04545 0.01452 -0.00050 0.00048 5 2PZ 0.20085 0.01122 -0.00606 0.01204 0.01768 6 3S 2.60128 -1.38693 -2.55069 1.21598 -0.66629 7 3PX -0.86499 0.09011 0.72615 -0.44947 -0.29113 8 3PY 0.22504 -1.03864 0.54755 -0.09552 0.02844 9 3PZ 0.58621 -0.45096 -0.61079 0.22449 0.15308 10 4XX -0.46350 -0.20028 -0.45172 -0.39847 0.66545 11 4YY 0.93273 -0.15801 -0.53202 -0.58517 0.74467 12 4ZZ -0.50638 -0.12581 -0.43662 -0.50787 0.63956 13 4XY -0.15298 -0.00895 0.00109 -0.00813 0.00529 14 4XZ -0.34904 -0.02254 0.08759 0.10081 -0.04082 15 4YZ 0.19512 -0.00010 0.00184 -0.00213 0.01230 16 2 C 1S -0.02039 -0.00985 -0.10842 -0.36229 0.05676 17 2S -0.02559 -0.09199 0.55542 1.72018 -0.40030 18 2PX 0.00286 -0.04825 -0.10344 0.07744 -0.00071 19 2PY -0.03740 0.06223 -0.02536 0.00000 0.00166 20 2PZ -0.05023 -0.01437 -0.02274 0.01451 0.02687 21 3S -0.12517 0.61441 0.92870 1.81217 -0.03933 22 3PX -0.24937 -0.20182 -0.02918 -0.00960 -0.07080 23 3PY 0.19006 -0.15756 0.02019 0.01933 -0.00994 24 3PZ 0.00009 -0.08043 -0.09213 0.05256 -0.11698 25 4XX 0.16875 0.04572 -0.32429 -1.34428 0.19649 26 4YY -0.17274 -0.02559 -0.38004 -1.26843 0.35084 27 4ZZ -0.02088 0.01805 -0.38003 -1.26104 0.13199 28 4XY -0.03617 0.01864 0.01419 -0.00187 0.00337 29 4XZ 0.20521 0.02582 0.00053 -0.02389 -0.04923 30 4YZ -0.02429 -0.02192 0.01802 -0.00608 0.01439 31 3 H 1S 0.04047 0.05173 0.16951 0.04380 -0.00740 32 2S -0.09652 -0.01225 -0.05484 -0.13474 0.23736 33 4 Cl 1S -0.00127 0.00393 0.02315 0.05353 0.09413 34 2S -0.00396 -0.02230 -0.08521 -0.25140 -0.45162 35 2PX -0.00509 0.00945 0.00500 -0.00331 -0.00812 36 2PY 0.00561 -0.00494 -0.00051 0.00422 -0.00912 37 2PZ -0.00115 -0.00290 0.00097 -0.00152 0.00463 38 3S -0.04951 0.11114 0.74007 1.69413 3.04106 39 3PX 0.03182 -0.04209 -0.02450 0.04103 0.03867 40 3PY -0.01778 0.02465 0.00872 0.02143 0.03526 41 3PZ 0.00262 0.01547 -0.00872 -0.00441 -0.02075 42 4S 0.08789 0.08922 -0.34914 -0.22355 0.17296 43 4PX -0.04171 0.01459 0.18808 0.04781 -0.09018 44 4PY -0.04224 -0.07497 0.15106 0.13092 -0.05643 45 4PZ 0.01054 -0.02159 0.00071 -0.04988 0.05531 46 5XX -0.01746 -0.04363 -0.29333 -0.76174 -1.36767 47 5YY 0.03209 -0.06405 -0.27656 -0.73247 -1.40352 48 5ZZ -0.01373 -0.05469 -0.25770 -0.77188 -1.36500 49 5XY 0.01986 0.00828 -0.02620 0.02593 -0.00350 50 5XZ -0.00400 0.01006 -0.00772 -0.00446 0.00750 51 5YZ -0.01376 0.00083 -0.00462 -0.01124 -0.00349 52 5 Cl 1S -0.00089 0.00726 0.02152 0.05256 0.09985 53 2S -0.01205 -0.01579 -0.08922 -0.24602 -0.47997 54 2PX 0.00076 -0.00579 0.01115 -0.00395 -0.00844 55 2PY -0.00833 -0.00018 0.00306 -0.00452 0.00952 56 2PZ -0.00421 0.00246 -0.00235 -0.00138 0.00582 57 3S -0.05175 0.25060 0.67015 1.66607 3.22507 58 3PX 0.00384 0.02150 -0.04543 0.04128 0.04122 59 3PY 0.03338 0.00203 -0.02474 -0.01825 -0.03809 60 3PZ 0.01894 -0.01376 0.00784 -0.00854 -0.02593 61 4S 0.29987 -0.29124 -0.20221 -0.21753 0.18115 62 4PX -0.11983 0.13540 0.12547 0.04720 -0.09417 63 4PY 0.12682 -0.13459 -0.06874 -0.12755 0.05723 64 4PZ 0.03464 0.00148 -0.04761 -0.04716 0.05984 65 5XX -0.01048 -0.10186 -0.26052 -0.75329 -1.45153 66 5YY 0.01383 -0.06800 -0.27583 -0.71869 -1.48942 67 5ZZ -0.02808 -0.05371 -0.26605 -0.75252 -1.45163 68 5XY -0.04727 0.03996 0.00525 -0.02385 0.00208 69 5XZ -0.01090 0.00057 0.00317 -0.00888 0.00863 70 5YZ 0.02051 0.00243 -0.00041 0.01641 -0.00081 71 6 Cl 1S -0.00032 0.00614 0.00511 0.06873 -0.07667 72 2S 0.01147 -0.02346 -0.04080 -0.30566 0.37316 73 2PX -0.00909 0.00772 0.00257 -0.00351 -0.00229 74 2PY 0.00175 -0.00821 -0.00003 0.00131 -0.00037 75 2PZ -0.00358 -0.00088 0.00547 -0.00182 0.01059 76 3S 0.01042 0.19079 0.13343 2.19975 -2.47512 77 3PX 0.03511 -0.03545 -0.00476 0.00411 0.01489 78 3PY -0.00780 0.03720 0.00186 -0.00873 0.00167 79 3PZ 0.00918 0.00553 0.00023 0.04633 -0.05903 80 4S -0.12617 -0.08167 0.11333 -0.40658 -0.11640 81 4PX 0.04568 0.05490 -0.08420 0.01156 -0.02588 82 4PY -0.02205 -0.02485 -0.02636 0.00390 0.00320 83 4PZ 0.07846 0.04556 -0.03782 0.24685 0.07124 84 5XX 0.00755 -0.05861 -0.08561 -0.95716 1.14337 85 5YY 0.03280 -0.06832 -0.12140 -0.94172 1.12973 86 5ZZ -0.00071 -0.08628 -0.07278 -0.93568 1.13541 87 5XY 0.00039 0.00026 0.00960 -0.00309 -0.00037 88 5XZ -0.06036 0.00574 0.03962 -0.03308 0.00780 89 5YZ 0.01567 -0.01478 0.00835 -0.00220 -0.00237 90 7 O 1S 0.04402 -0.49721 -0.16474 0.09849 -0.00152 91 2S 0.61893 -0.20186 -0.10021 0.10951 0.03575 92 2PX 0.05807 -0.03013 0.00888 0.05040 -0.01108 93 2PY 0.01256 0.15622 0.00638 -0.06711 0.03532 94 2PZ 0.05496 0.08682 0.00179 -0.00798 0.00659 95 3S -2.12676 5.19176 2.00997 -1.27791 -0.03292 96 3PX -0.96478 0.29347 0.12593 -0.14473 -0.03557 97 3PY 1.22357 -0.81448 -0.52540 0.26748 0.09655 98 3PZ 0.17415 -0.39301 -0.08395 0.00233 0.02726 99 4XX 0.18351 -1.61740 -0.56354 0.30517 -0.01550 100 4YY -0.45125 -1.51126 -0.42795 0.37104 -0.11201 101 4ZZ 0.33556 -1.73605 -0.52228 0.34112 0.01631 102 4XY 0.70303 -0.14878 -0.13640 0.01759 0.06451 103 4XZ 0.39712 -0.02100 0.00038 -0.06319 0.02873 104 4YZ -0.36202 0.07825 0.04637 0.01676 -0.05002 105 8 H 1S -0.25848 0.04161 0.04172 -0.00831 -0.00068 106 2S -0.23597 -0.49070 -0.11580 0.01629 -0.01861 107 9 O 1S 0.02681 0.18779 -0.47860 0.17102 0.00889 108 2S 0.46598 0.07290 -0.27033 0.17096 0.03836 109 2PX 0.01100 0.05184 -0.06222 0.06718 -0.02037 110 2PY 0.00249 0.08908 -0.11646 0.09083 -0.03286 111 2PZ -0.01477 0.00977 -0.04701 0.02493 0.00594 112 3S -1.58528 -1.78783 5.34773 -2.08979 -0.12433 113 3PX -0.54847 -0.17737 0.53735 -0.19503 -0.01904 114 3PY -0.82023 -0.16013 0.97355 -0.34983 -0.09705 115 3PZ 0.20442 -0.00936 0.10907 -0.12660 0.00160 116 4XX -0.16050 0.63917 -1.58033 0.57609 0.01406 117 4YY -0.12840 0.58644 -1.41764 0.60447 -0.07562 118 4ZZ 0.31645 0.66414 -1.59739 0.55196 0.05712 119 4XY -0.52330 -0.01481 0.23244 -0.01756 -0.07548 120 4XZ 0.10967 0.06764 -0.04644 -0.03907 0.02023 121 4YZ 0.11787 -0.00108 -0.05562 0.00241 0.02913 122 10 H 1S -0.07140 -0.00503 0.03524 0.03152 -0.00958 123 2S -0.13087 0.23538 -0.49549 0.18717 0.03992 121 122 123 (A)--V (A)--V (A)--V EIGENVALUES -- 4.27320 4.29018 4.40575 1 1 C 1S 0.02584 0.24156 -0.36684 2 2S -0.10748 -1.15156 1.94512 3 2PX 0.00027 -0.02471 0.02115 4 2PY -0.01295 -0.00011 0.00388 5 2PZ 0.00596 0.05790 -0.08681 6 3S -0.23745 -1.68532 2.73625 7 3PX 0.01648 0.05769 0.33387 8 3PY 0.27496 0.02176 -0.04488 9 3PZ -0.02655 -0.31061 0.18659 10 4XX 0.08563 0.85225 -1.52763 11 4YY 0.09831 1.00358 -1.54220 12 4ZZ 0.08854 0.86587 -1.36989 13 4XY -0.00772 0.01737 -0.00901 14 4XZ -0.00518 -0.05318 -0.05234 15 4YZ 0.00492 0.01291 -0.02790 16 2 C 1S 0.02058 0.16383 0.31804 17 2S -0.13108 -0.97870 -1.62365 18 2PX -0.00280 -0.01817 -0.04948 19 2PY 0.02761 -0.00473 -0.00225 20 2PZ -0.00174 -0.02121 -0.01935 21 3S -0.04471 -0.45984 -2.52318 22 3PX -0.02871 -0.18964 0.33749 23 3PY -0.09130 0.00713 0.02743 24 3PZ -0.01042 -0.05949 0.14204 25 4XX 0.07195 0.57233 1.30548 26 4YY 0.07272 0.62360 1.17017 27 4ZZ 0.09973 0.70116 1.18548 28 4XY -0.11304 0.02107 -0.01014 29 4XZ -0.01141 -0.07572 0.09544 30 4YZ 0.07530 -0.01143 -0.00498 31 3 H 1S 0.00487 -0.04261 0.01980 32 2S 0.02177 0.19135 -0.46005 33 4 Cl 1S -0.11646 0.04059 0.03485 34 2S 0.56384 -0.18988 -0.16076 35 2PX 0.00827 -0.00167 -0.00299 36 2PY 0.01420 -0.00546 -0.00178 37 2PZ -0.00275 -0.00084 0.00036 38 3S -3.76079 1.31606 1.14332 39 3PX -0.04097 -0.00121 -0.01786 40 3PY -0.07279 0.00564 -0.03419 41 3PZ 0.01317 0.01347 0.00787 42 4S -0.18949 0.13282 0.27215 43 4PX 0.05185 -0.03772 -0.09387 44 4PY 0.11298 -0.07411 -0.12915 45 4PZ -0.00418 -0.02080 0.03799 46 5XX 1.71944 -0.56746 -0.50752 47 5YY 1.71411 -0.59483 -0.50485 48 5ZZ 1.72203 -0.58765 -0.48386 49 5XY 0.00821 -0.01931 -0.01356 50 5XZ -0.00234 0.01833 -0.01005 51 5YZ -0.00743 0.00935 0.01316 52 5 Cl 1S 0.11948 0.00887 0.03300 53 2S -0.57682 -0.03638 -0.15082 54 2PX -0.00767 0.00143 -0.00208 55 2PY 0.01480 0.00166 0.00128 56 2PZ 0.00334 -0.00155 -0.00030 57 3S 3.85915 0.28891 1.08354 58 3PX 0.03599 -0.01472 -0.02306 59 3PY -0.07073 0.01209 0.03733 60 3PZ -0.01358 0.01851 0.01466 61 4S 0.20844 0.07330 0.28048 62 4PX -0.05313 -0.02186 -0.08615 63 4PY 0.12585 0.04298 0.13375 64 4PZ 0.00494 -0.02441 0.05207 65 5XX -1.75514 -0.09409 -0.48084 66 5YY -1.75630 -0.12603 -0.47210 67 5ZZ -1.76533 -0.12050 -0.45302 68 5XY 0.01239 0.01322 0.01317 69 5XZ 0.00817 0.01964 -0.01145 70 5YZ -0.00912 -0.00931 -0.01318 71 6 Cl 1S 0.02004 0.13094 0.02072 72 2S -0.09628 -0.63706 -0.08980 73 2PX 0.00064 0.00056 -0.00076 74 2PY 0.00354 -0.00046 0.00032 75 2PZ -0.00244 -0.01738 0.00172 76 3S 0.64707 4.22737 0.68099 77 3PX -0.00182 0.00801 0.00465 78 3PY -0.02022 0.00402 0.00090 79 3PZ 0.00925 0.06829 -0.06290 80 4S 0.04331 0.39115 0.24143 81 4PX 0.00158 -0.03810 0.02999 82 4PY 0.06857 -0.01058 0.00511 83 4PZ -0.02349 -0.23533 -0.14141 84 5XX -0.28982 -1.91040 -0.29077 85 5YY -0.29234 -1.94305 -0.25716 86 5ZZ -0.29791 -1.94966 -0.29111 87 5XY 0.01478 -0.00019 -0.00101 88 5XZ 0.00386 0.03006 -0.00843 89 5YZ -0.01641 0.00449 0.00337 90 7 O 1S 0.00264 -0.04057 0.07139 91 2S 0.02008 -0.06933 0.00898 92 2PX -0.01185 -0.02245 0.02526 93 2PY -0.00310 0.06063 -0.07566 94 2PZ -0.00179 0.02450 -0.03428 95 3S -0.10690 0.75733 -0.96426 96 3PX 0.00192 0.02373 0.03434 97 3PY 0.03280 -0.13534 0.04889 98 3PZ 0.04060 -0.00672 0.02591 99 4XX 0.00704 -0.12541 0.29268 100 4YY 0.00031 -0.22369 0.37904 101 4ZZ -0.00424 -0.13021 0.20835 102 4XY 0.01569 0.06845 -0.14186 103 4XZ 0.00346 0.05777 -0.02322 104 4YZ -0.00966 -0.06717 0.09976 105 8 H 1S 0.02129 -0.03441 -0.00932 106 2S -0.00142 -0.00338 0.08200 107 9 O 1S -0.01769 -0.08296 0.05156 108 2S -0.04486 -0.10803 0.00276 109 2PX -0.00012 -0.04076 0.04222 110 2PY -0.01826 -0.07312 0.07187 111 2PZ 0.00735 -0.00854 -0.01749 112 3S 0.35384 1.20889 -0.78403 113 3PX 0.05396 0.07036 -0.03129 114 3PY 0.08730 0.15806 -0.03956 115 3PZ -0.03423 0.12165 -0.01183 116 4XX -0.05987 -0.30113 0.22743 117 4YY -0.05896 -0.36162 0.31682 118 4ZZ -0.04948 -0.25030 0.13095 119 4XY 0.00625 -0.07599 0.14886 120 4XZ -0.00492 0.03573 -0.01974 121 4YZ -0.00003 0.05116 -0.08050 122 10 H 1S -0.00064 -0.01333 -0.00452 123 2S 0.00616 -0.14907 -0.00713 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.04972 2 2S -0.06303 0.33921 3 2PX -0.01030 0.02366 0.36170 4 2PY 0.00099 0.00085 0.00011 0.32351 5 2PZ 0.01582 -0.02288 0.00177 0.00054 0.44232 6 3S -0.16396 0.26568 0.05436 -0.01880 -0.07502 7 3PX -0.01520 0.02556 0.12273 -0.02482 -0.00823 8 3PY -0.00163 0.00556 -0.01121 0.06451 -0.00813 9 3PZ 0.00283 -0.01292 -0.00029 -0.03450 0.15445 10 4XX -0.01383 -0.00768 0.00748 -0.00108 0.01097 11 4YY -0.01330 -0.00800 -0.01960 0.00087 0.01263 12 4ZZ -0.01702 -0.00186 0.01019 0.00068 -0.02570 13 4XY -0.00001 -0.00016 -0.00194 -0.02409 0.00044 14 4XZ 0.00099 -0.00196 0.01326 -0.00064 0.01011 15 4YZ -0.00037 0.00084 -0.00153 0.01320 0.00018 16 2 C 1S 0.01130 -0.02522 -0.06103 -0.00085 -0.04173 17 2S -0.02378 0.04776 0.13333 -0.00216 0.09247 18 2PX 0.05575 -0.12338 -0.23856 0.00244 -0.16189 19 2PY -0.00103 0.00250 0.00639 0.02277 0.00296 20 2PZ 0.02728 -0.06190 -0.13436 0.00215 -0.05918 21 3S 0.00690 0.01039 0.11868 0.04120 0.13341 22 3PX 0.00264 -0.02230 -0.09696 -0.01551 -0.08788 23 3PY 0.00152 -0.00460 0.01027 0.01209 -0.00191 24 3PZ 0.00604 -0.01942 -0.05352 -0.00236 -0.02473 25 4XX -0.00465 0.00879 0.00270 -0.00042 0.00929 26 4YY 0.00296 -0.00707 -0.01057 -0.00058 -0.00367 27 4ZZ -0.00019 -0.00103 -0.00312 0.00003 -0.01231 28 4XY -0.00013 0.00031 -0.00069 -0.00627 0.00005 29 4XZ -0.00497 0.01061 0.01070 0.00015 -0.00118 30 4YZ 0.00006 -0.00024 -0.00037 -0.00290 0.00011 31 3 H 1S -0.06104 0.12134 0.04081 -0.00317 -0.27427 32 2S -0.01287 0.02942 0.01083 -0.01366 -0.21048 33 4 Cl 1S 0.00074 -0.00137 -0.00317 -0.00099 -0.00015 34 2S -0.00356 0.00669 0.01319 0.00456 0.00076 35 2PX 0.00882 -0.01726 -0.03176 -0.00125 -0.01216 36 2PY 0.00357 -0.00825 -0.01424 -0.00080 -0.00434 37 2PZ 0.00366 -0.00747 -0.00813 0.00157 0.00466 38 3S 0.00658 -0.01423 -0.03371 -0.01050 -0.00093 39 3PX -0.02247 0.04731 0.08541 0.00501 0.03170 40 3PY -0.00897 0.02346 0.03911 0.00408 0.01083 41 3PZ -0.00972 0.02051 0.02205 -0.00392 -0.01217 42 4S 0.00497 -0.00791 -0.01202 -0.01229 0.00077 43 4PX -0.01616 0.03330 0.05870 0.01058 0.02678 44 4PY -0.00350 0.00773 0.01682 0.00277 0.00042 45 4PZ -0.00728 0.01603 0.02135 -0.00458 -0.00149 46 5XX -0.00164 0.00351 0.00777 0.00198 0.00447 47 5YY 0.00096 -0.00275 -0.00544 -0.00066 -0.00096 48 5ZZ -0.00071 0.00101 -0.00247 -0.00083 -0.00261 49 5XY -0.00001 -0.00003 0.00448 0.00125 0.00296 50 5XZ -0.00072 0.00188 0.00261 0.00068 -0.00105 51 5YZ -0.00106 0.00225 0.00566 0.00041 0.00217 52 5 Cl 1S 0.00085 -0.00159 -0.00325 0.00106 -0.00003 53 2S -0.00402 0.00745 0.01350 -0.00464 0.00049 54 2PX 0.00922 -0.01844 -0.03152 0.00158 -0.01117 55 2PY -0.00425 0.00938 0.01541 0.00018 0.00389 56 2PZ 0.00323 -0.00735 -0.00729 -0.00130 0.00679 57 3S 0.00781 -0.01681 -0.03464 0.01209 0.00079 58 3PX -0.02373 0.05133 0.08433 -0.00571 0.02917 59 3PY 0.01088 -0.02754 -0.04215 0.00097 -0.00938 60 3PZ -0.00881 0.01925 0.01968 0.00340 -0.01786 61 4S 0.00644 -0.01188 -0.00760 0.00758 -0.00376 62 4PX -0.01711 0.03587 0.05760 -0.00710 0.02642 63 4PY 0.00516 -0.01199 -0.01738 0.00015 -0.00395 64 4PZ -0.00617 0.01414 0.02245 0.00343 -0.00479 65 5XX -0.00179 0.00375 0.00784 -0.00265 0.00445 66 5YY 0.00098 -0.00294 -0.00430 0.00092 -0.00029 67 5ZZ -0.00040 0.00035 -0.00334 0.00106 -0.00271 68 5XY 0.00010 -0.00009 -0.00529 0.00128 -0.00274 69 5XZ -0.00074 0.00187 0.00230 -0.00053 -0.00179 70 5YZ 0.00131 -0.00279 -0.00589 0.00055 -0.00177 71 6 Cl 1S 0.00064 -0.00127 -0.00210 0.00029 -0.00296 72 2S -0.00287 0.00541 0.00880 -0.00041 0.01362 73 2PX 0.00431 -0.01339 -0.01864 0.00120 -0.01350 74 2PY 0.00007 0.00128 0.00141 0.00174 0.00173 75 2PZ 0.00568 -0.01372 -0.02713 0.00090 -0.02803 76 3S 0.00642 -0.01516 -0.02097 0.00539 -0.02863 77 3PX -0.01133 0.03519 0.04850 -0.00424 0.03577 78 3PY -0.00036 -0.00341 -0.00409 -0.00499 -0.00428 79 3PZ -0.01403 0.03940 0.07098 -0.00273 0.07696 80 4S -0.00053 0.00163 -0.00518 -0.01124 -0.03352 81 4PX -0.00969 0.02693 0.04355 0.00348 0.03437 82 4PY 0.00024 -0.00250 -0.00075 -0.00612 -0.00634 83 4PZ -0.00610 0.01603 0.03869 0.00603 0.05782 84 5XX -0.00047 0.00088 -0.00147 0.00033 -0.00118 85 5YY -0.00041 0.00027 0.00020 0.00067 -0.00077 86 5ZZ -0.00018 -0.00066 0.00155 0.00061 0.00356 87 5XY -0.00001 -0.00004 -0.00064 -0.00049 -0.00072 88 5XZ -0.00175 0.00394 0.00845 -0.00079 0.00934 89 5YZ -0.00006 0.00019 -0.00037 -0.00057 -0.00025 90 7 O 1S 0.00480 -0.00507 0.01609 -0.02932 -0.01173 91 2S -0.01240 0.01326 -0.03909 0.07097 0.03245 92 2PX -0.03066 0.06468 -0.05475 0.15009 0.04081 93 2PY 0.06428 -0.13778 0.17018 -0.22890 -0.10331 94 2PZ 0.01664 -0.04728 0.05673 -0.11787 -0.02163 95 3S 0.02765 -0.05737 -0.02154 0.02514 0.00225 96 3PX -0.00822 0.01999 -0.03369 0.07769 0.02276 97 3PY 0.03006 -0.06858 0.09318 -0.13545 -0.05582 98 3PZ 0.00770 -0.02489 0.03663 -0.07216 -0.03723 99 4XX 0.00004 -0.00168 0.00942 -0.00478 0.00245 100 4YY -0.00712 0.01248 -0.01028 0.00794 0.00789 101 4ZZ -0.00135 0.00227 -0.00167 0.00366 -0.00447 102 4XY 0.00282 -0.00468 -0.00549 -0.00279 -0.00257 103 4XZ 0.00178 -0.00335 0.00063 -0.00381 0.00329 104 4YZ -0.00461 0.00901 -0.00848 0.01086 -0.00252 105 8 H 1S 0.00969 -0.01961 0.02219 -0.03376 -0.00067 106 2S 0.00618 -0.00918 0.04231 -0.03075 0.00629 107 9 O 1S 0.00407 -0.00576 0.01934 0.02963 -0.01318 108 2S -0.01073 0.01349 -0.04826 -0.07135 0.02677 109 2PX -0.03943 0.08241 -0.06717 -0.18811 0.05330 110 2PY -0.06435 0.13086 -0.19325 -0.21878 0.07298 111 2PZ 0.00628 -0.02281 0.03892 0.04665 -0.00162 112 3S 0.03059 -0.05029 -0.01811 -0.02571 0.06182 113 3PX -0.01626 0.03649 -0.04992 -0.10279 0.02837 114 3PY -0.03076 0.06522 -0.10645 -0.12856 0.04136 115 3PZ -0.00232 -0.00070 0.01158 0.01422 -0.00955 116 4XX -0.00229 0.00342 0.00428 -0.00365 -0.00018 117 4YY -0.00698 0.01186 -0.01271 -0.00727 0.00223 118 4ZZ 0.00038 -0.00310 0.00376 0.00520 -0.00876 119 4XY -0.00540 0.01008 -0.00189 -0.01003 0.00363 120 4XZ -0.00035 0.00122 -0.00186 -0.00441 0.00775 121 4YZ -0.00027 0.00111 -0.00386 -0.00460 0.00975 122 10 H 1S 0.00590 -0.02018 0.02132 0.03518 -0.02741 123 2S 0.00389 -0.01050 0.02263 0.03362 -0.06070 6 7 8 9 10 6 3S 0.32462 7 3PX 0.04948 0.07180 8 3PY -0.00072 -0.00897 0.05014 9 3PZ 0.00681 0.00141 -0.00913 0.08336 10 4XX -0.00741 -0.00279 -0.00073 0.00313 0.00277 11 4YY -0.01505 -0.00244 0.00160 0.00102 -0.00158 12 4ZZ 0.00909 0.00429 -0.00117 -0.00552 -0.00042 13 4XY 0.00004 0.00063 -0.00081 0.00233 0.00049 14 4XZ -0.00432 0.00230 0.00061 0.00097 0.00078 15 4YZ -0.00082 -0.00114 -0.00134 -0.00094 -0.00011 16 2 C 1S 0.01493 0.00053 -0.00032 -0.00413 -0.00663 17 2S -0.00454 0.01139 -0.00128 0.01744 0.01298 18 2PX -0.09072 -0.06692 0.00495 -0.04692 -0.00800 19 2PY 0.00372 0.00355 0.00286 0.00260 0.00050 20 2PZ -0.03266 -0.03820 0.00609 -0.02234 -0.00951 21 3S -0.09073 -0.03408 0.01028 -0.00006 0.02382 22 3PX 0.03151 -0.00968 -0.00269 -0.00458 -0.00524 23 3PY -0.00095 0.00226 -0.01405 0.00083 0.00168 24 3PZ 0.00467 0.00002 0.00275 -0.01639 -0.00773 25 4XX 0.01151 0.00209 -0.00041 0.00594 -0.00007 26 4YY -0.01091 -0.00347 0.00032 -0.00438 -0.00016 27 4ZZ -0.00008 -0.00091 0.00012 -0.00345 -0.00051 28 4XY 0.00078 0.00041 -0.00265 0.00077 -0.00015 29 4XZ 0.01204 0.00705 -0.00039 -0.00271 0.00007 30 4YZ 0.00063 0.00007 -0.00484 0.00001 -0.00001 31 3 H 1S 0.15082 0.02836 -0.00075 -0.08456 -0.00879 32 2S 0.07365 0.01359 -0.00654 -0.04733 -0.00701 33 4 Cl 1S -0.00254 -0.00258 -0.00137 -0.00006 -0.00021 34 2S 0.01123 0.00966 0.00521 0.00003 0.00067 35 2PX -0.07275 -0.02118 0.01336 -0.02455 0.00022 36 2PY -0.00433 -0.01240 -0.00363 0.01341 0.00082 37 2PZ -0.03701 -0.01309 0.02656 0.01145 -0.00025 38 3S -0.02098 -0.01616 -0.00434 -0.00099 -0.00101 39 3PX 0.17942 0.04521 -0.04057 0.06323 -0.00129 40 3PY 0.00097 0.02004 0.00184 -0.03163 -0.00184 41 3PZ 0.09514 0.02701 -0.07238 -0.03014 0.00025 42 4S -0.00556 0.00440 0.00474 -0.00049 -0.00483 43 4PX 0.09483 0.02173 -0.02258 0.03458 0.00192 44 4PY -0.00746 0.00439 -0.00065 -0.01722 0.00175 45 4PZ 0.05395 0.01806 -0.03778 -0.01366 0.00015 46 5XX -0.00066 0.00201 0.00223 -0.00043 0.00025 47 5YY -0.00321 -0.00359 -0.00036 0.00134 0.00048 48 5ZZ 0.00307 0.00025 -0.00160 -0.00119 -0.00038 49 5XY -0.00574 -0.00094 0.00086 -0.00083 0.00094 50 5XZ 0.00216 0.00114 0.00126 0.00035 -0.00003 51 5YZ 0.00050 0.00121 0.00128 0.00165 0.00015 52 5 Cl 1S -0.00316 -0.00275 0.00141 -0.00023 -0.00015 53 2S 0.01438 0.01037 -0.00538 0.00092 0.00045 54 2PX -0.07506 -0.02484 -0.01261 -0.03070 0.00064 55 2PY 0.01232 0.01566 -0.00231 -0.01157 -0.00093 56 2PZ -0.03031 -0.01104 -0.02550 0.00802 -0.00040 57 3S -0.02638 -0.01813 0.00429 -0.00270 -0.00022 58 3PX 0.18321 0.05513 0.03948 0.07840 -0.00250 59 3PY -0.01717 -0.02851 -0.00128 0.02713 0.00222 60 3PZ 0.08393 0.02339 0.06719 -0.02129 0.00037 61 4S -0.00759 0.00543 -0.00583 -0.00280 -0.00405 62 4PX 0.09765 0.02707 0.02269 0.04417 0.00136 63 4PY 0.00018 -0.00752 -0.00261 0.01556 -0.00106 64 4PZ 0.04804 0.01746 0.03351 -0.00932 0.00030 65 5XX 0.00041 0.00231 -0.00227 -0.00022 0.00012 66 5YY -0.00372 -0.00381 0.00042 0.00137 0.00069 67 5ZZ 0.00217 -0.00009 0.00187 -0.00120 -0.00029 68 5XY 0.00553 0.00088 0.00120 0.00116 -0.00097 69 5XZ 0.00350 0.00164 -0.00137 0.00066 -0.00013 70 5YZ -0.00201 -0.00197 0.00154 -0.00159 -0.00001 71 6 Cl 1S -0.00194 -0.00052 0.00008 -0.00157 -0.00012 72 2S 0.00922 0.00117 -0.00018 0.00711 0.00049 73 2PX -0.02733 -0.04221 0.00304 0.00899 -0.00174 74 2PY -0.00697 0.00010 0.01631 -0.00013 0.00037 75 2PZ -0.02806 -0.01902 0.00430 -0.01437 -0.00229 76 3S -0.01463 -0.00656 0.00340 -0.00848 -0.00077 77 3PX 0.07614 0.10765 -0.00987 -0.01995 0.00444 78 3PY 0.01990 -0.00099 -0.04150 0.00100 -0.00101 79 3PZ 0.05401 0.05255 -0.00995 0.02272 0.00661 80 4S 0.01328 0.00787 -0.00535 0.00447 -0.00157 81 4PX 0.04294 0.05853 -0.00415 -0.00736 0.00385 82 4PY 0.01113 0.00028 -0.02262 0.00018 -0.00029 83 4PZ 0.01616 0.01943 -0.00116 0.00792 0.00467 84 5XX 0.00282 0.00072 -0.00026 0.00074 -0.00012 85 5YY -0.00005 0.00064 -0.00006 -0.00087 0.00000 86 5ZZ -0.00434 -0.00357 0.00101 0.00001 0.00040 87 5XY 0.00020 -0.00024 -0.00063 -0.00024 -0.00009 88 5XZ 0.00198 0.00088 -0.00061 0.00497 0.00027 89 5YZ -0.00042 -0.00006 0.00219 -0.00021 -0.00008 90 7 O 1S 0.02376 -0.01250 0.00589 -0.00152 0.00272 91 2S -0.05982 0.02531 -0.01372 0.00292 -0.00551 92 2PX 0.03617 0.02236 0.08565 0.00153 -0.02063 93 2PY -0.09463 0.09214 0.01214 -0.01966 -0.00001 94 2PZ 0.04066 0.05427 -0.09507 0.06441 -0.00079 95 3S -0.12522 0.06174 -0.04788 -0.00607 -0.01170 96 3PX -0.00349 0.01162 0.04949 -0.00542 -0.01149 97 3PY -0.04042 0.05457 0.02202 -0.00464 -0.00142 98 3PZ 0.03585 0.03366 -0.06474 0.03522 0.00039 99 4XX -0.00209 0.00177 -0.00248 0.00110 0.00114 100 4YY 0.01033 -0.00487 0.00028 0.00304 0.00004 101 4ZZ 0.00058 -0.00266 0.00592 -0.00389 -0.00011 102 4XY -0.00242 -0.00448 -0.00226 -0.00024 0.00070 103 4XZ -0.00577 -0.00177 -0.00211 -0.00017 0.00092 104 4YZ 0.00488 -0.00460 0.00261 -0.00364 -0.00021 105 8 H 1S -0.04416 -0.01423 -0.01881 -0.01509 0.01005 106 2S -0.01149 -0.00533 -0.00664 -0.00471 0.00862 107 9 O 1S 0.03798 0.00064 0.00243 0.01238 -0.00036 108 2S -0.08707 0.00089 -0.00147 -0.02398 0.00105 109 2PX 0.06857 0.05232 -0.06270 0.03431 -0.02864 110 2PY 0.12945 -0.06460 0.01728 0.07478 0.00822 111 2PZ 0.05819 0.04594 0.04876 0.04735 -0.00579 112 3S -0.19341 0.00944 0.01804 -0.04899 0.00265 113 3PX 0.02737 0.03525 -0.03126 0.01776 -0.02133 114 3PY 0.06653 -0.03577 0.02134 0.04439 0.00657 115 3PZ 0.04714 0.02756 0.02434 0.02397 -0.00485 116 4XX 0.00419 0.00207 -0.00304 0.00039 -0.00046 117 4YY 0.01127 -0.00520 -0.00041 0.00322 0.00038 118 4ZZ 0.00291 0.00324 0.00317 0.00013 -0.00045 119 4XY 0.00765 0.00248 -0.00141 0.00205 -0.00091 120 4XZ 0.00170 0.00132 -0.00147 0.00366 -0.00086 121 4YZ 0.00377 -0.00085 0.00150 0.00662 0.00036 122 10 H 1S 0.00695 0.01825 0.03234 0.00885 -0.00048 123 2S 0.02093 0.00683 0.01114 -0.00564 -0.00093 11 12 13 14 15 11 4YY 0.00477 12 4ZZ -0.00212 0.00304 13 4XY -0.00006 -0.00044 0.00348 14 4XZ 0.00010 -0.00083 0.00033 0.00158 15 4YZ -0.00012 0.00023 -0.00089 -0.00023 0.00196 16 2 C 1S 0.00400 0.00082 -0.00027 -0.00549 0.00024 17 2S -0.00956 -0.00245 0.00105 0.01127 -0.00072 18 2PX 0.01515 0.00243 -0.00101 -0.01422 0.00112 19 2PY -0.00048 -0.00011 0.00715 0.00053 0.00203 20 2PZ 0.00718 0.00687 -0.00025 -0.00207 0.00027 21 3S -0.01020 -0.00977 0.00047 0.01751 0.00016 22 3PX 0.00354 0.00470 0.00029 -0.00918 0.00036 23 3PY -0.00235 0.00101 0.00417 -0.00001 0.00368 24 3PZ 0.00675 0.00296 -0.00022 0.00033 -0.00036 25 4XX 0.00024 -0.00060 0.00000 0.00014 0.00003 26 4YY 0.00086 -0.00035 0.00006 -0.00059 0.00002 27 4ZZ -0.00042 0.00111 0.00000 -0.00028 0.00002 28 4XY 0.00012 -0.00001 0.00058 -0.00003 -0.00039 29 4XZ -0.00074 0.00015 -0.00003 0.00026 -0.00006 30 4YZ 0.00004 -0.00006 -0.00015 -0.00007 -0.00011 31 3 H 1S -0.01505 0.01981 -0.00148 -0.00819 0.00085 32 2S -0.01211 0.01869 -0.00097 -0.00911 0.00118 33 4 Cl 1S 0.00026 -0.00005 0.00001 -0.00018 -0.00010 34 2S -0.00136 0.00008 -0.00015 0.00074 0.00048 35 2PX 0.00167 -0.00116 0.00231 -0.00162 0.00009 36 2PY 0.00200 -0.00071 0.00197 -0.00067 0.00021 37 2PZ 0.00071 -0.00070 0.00021 -0.00090 -0.00019 38 3S 0.00175 -0.00030 -0.00012 -0.00184 -0.00061 39 3PX -0.00400 0.00331 -0.00673 0.00431 -0.00025 40 3PY -0.00504 0.00228 -0.00553 0.00180 -0.00051 41 3PZ -0.00176 0.00167 -0.00046 0.00237 0.00029 42 4S 0.00432 -0.00025 -0.00167 -0.00038 -0.00215 43 4PX -0.00426 0.00125 -0.00268 0.00319 0.00059 44 4PY -0.00380 0.00092 -0.00095 0.00069 0.00052 45 4PZ -0.00122 0.00047 -0.00071 0.00132 -0.00024 46 5XX -0.00031 -0.00022 0.00035 0.00053 0.00004 47 5YY 0.00028 -0.00027 0.00019 -0.00026 0.00004 48 5ZZ -0.00014 0.00039 -0.00028 -0.00022 -0.00003 49 5XY -0.00040 -0.00035 0.00059 0.00037 0.00006 50 5XZ -0.00018 0.00003 -0.00024 -0.00008 -0.00004 51 5YZ -0.00039 -0.00009 -0.00020 0.00006 0.00001 52 5 Cl 1S 0.00023 -0.00008 -0.00003 -0.00016 0.00013 53 2S -0.00127 0.00016 0.00024 0.00069 -0.00060 54 2PX 0.00157 -0.00157 -0.00258 -0.00166 0.00014 55 2PY -0.00191 0.00083 0.00212 0.00089 0.00006 56 2PZ 0.00073 -0.00094 0.00008 -0.00072 0.00021 57 3S 0.00174 -0.00085 -0.00004 -0.00141 0.00079 58 3PX -0.00389 0.00446 0.00748 0.00441 -0.00026 59 3PY 0.00502 -0.00269 -0.00596 -0.00243 -0.00008 60 3PZ -0.00185 0.00211 -0.00022 0.00190 -0.00043 61 4S 0.00278 0.00094 0.00104 -0.00068 0.00194 62 4PX -0.00411 0.00155 0.00343 0.00328 -0.00095 63 4PY 0.00287 -0.00049 -0.00166 -0.00111 0.00047 64 4PZ -0.00156 0.00094 0.00050 0.00118 0.00023 65 5XX -0.00032 -0.00012 -0.00020 0.00039 -0.00019 66 5YY 0.00016 -0.00039 -0.00013 -0.00017 0.00004 67 5ZZ -0.00010 0.00034 0.00016 -0.00015 0.00005 68 5XY 0.00049 0.00034 0.00042 -0.00032 0.00009 69 5XZ -0.00020 0.00015 0.00024 -0.00013 0.00005 70 5YZ 0.00042 -0.00001 -0.00029 -0.00006 0.00001 71 6 Cl 1S 0.00012 0.00005 0.00005 -0.00020 0.00004 72 2S -0.00052 -0.00065 -0.00014 0.00091 -0.00015 73 2PX 0.00062 0.00090 0.00003 0.00011 0.00028 74 2PY -0.00020 -0.00012 0.00010 0.00008 0.00056 75 2PZ -0.00011 0.00472 -0.00027 0.00077 0.00017 76 3S 0.00106 0.00042 0.00013 -0.00112 0.00026 77 3PX -0.00092 -0.00310 0.00033 -0.00100 -0.00055 78 3PY 0.00081 0.00017 -0.00004 -0.00014 -0.00173 79 3PZ 0.00100 -0.01265 0.00068 -0.00253 -0.00029 80 4S -0.00135 0.00183 0.00002 -0.00533 0.00033 81 4PX -0.00189 -0.00267 0.00010 0.00076 -0.00018 82 4PY -0.00020 0.00046 -0.00020 -0.00038 -0.00071 83 4PZ 0.00069 -0.00681 0.00050 0.00253 -0.00021 84 5XX 0.00010 -0.00011 -0.00006 -0.00043 0.00006 85 5YY 0.00017 -0.00030 0.00002 -0.00017 0.00006 86 5ZZ -0.00054 0.00055 0.00008 0.00114 -0.00005 87 5XY 0.00008 0.00001 -0.00002 -0.00002 -0.00023 88 5XZ -0.00056 -0.00022 0.00004 0.00031 0.00000 89 5YZ 0.00011 -0.00006 -0.00038 -0.00007 -0.00021 90 7 O 1S -0.00669 0.00154 0.00521 0.00233 -0.00478 91 2S 0.01571 -0.00378 -0.01225 -0.00506 0.01044 92 2PX 0.02417 -0.00818 0.00390 0.00134 0.00780 93 2PY 0.00436 0.00364 0.02775 0.01148 -0.01624 94 2PZ -0.02097 0.02225 0.00881 -0.01372 0.01867 95 3S 0.02251 -0.00034 -0.00922 -0.00716 0.01518 96 3PX 0.01672 -0.00666 0.00330 0.00227 0.00338 97 3PY 0.00425 0.00111 0.01852 0.00729 -0.01099 98 3PZ -0.01685 0.01682 0.00502 -0.01038 0.01355 99 4XX -0.00098 0.00014 -0.00017 0.00040 -0.00032 100 4YY -0.00042 -0.00035 -0.00072 -0.00060 0.00070 101 4ZZ 0.00073 -0.00067 -0.00014 0.00069 -0.00129 102 4XY -0.00091 0.00034 -0.00026 -0.00040 -0.00017 103 4XZ -0.00006 -0.00049 -0.00047 0.00035 -0.00064 104 4YZ 0.00036 -0.00049 -0.00112 -0.00017 0.00001 105 8 H 1S -0.00356 -0.00291 -0.00551 0.00324 -0.00698 106 2S -0.00681 -0.00114 0.00115 0.00399 -0.00467 107 9 O 1S -0.00688 0.00449 -0.00744 -0.00023 0.00154 108 2S 0.01555 -0.00950 0.01698 0.00012 -0.00361 109 2PX 0.03001 -0.00620 -0.00447 -0.00397 -0.01052 110 2PY -0.00705 -0.01027 0.02909 -0.00571 -0.01274 111 2PZ -0.00775 0.01373 -0.01016 -0.01276 -0.01673 112 3S 0.02611 -0.01747 0.01779 0.00764 -0.00041 113 3PX 0.02293 -0.00382 -0.00549 -0.00320 -0.00780 114 3PY -0.00575 -0.00579 0.01914 -0.00323 -0.00858 115 3PZ -0.00343 0.00767 -0.00607 -0.00792 -0.01086 116 4XX 0.00010 0.00012 -0.00039 0.00019 0.00001 117 4YY -0.00070 -0.00040 0.00103 -0.00049 -0.00003 118 4ZZ -0.00081 0.00161 -0.00063 -0.00113 -0.00100 119 4XY 0.00091 -0.00045 0.00044 -0.00008 -0.00061 120 4XZ 0.00104 -0.00044 -0.00049 0.00002 -0.00045 121 4YZ -0.00044 -0.00022 0.00042 -0.00038 -0.00083 122 10 H 1S -0.00547 0.00829 -0.00203 -0.00709 -0.00790 123 2S -0.00825 0.00949 -0.00451 -0.00514 -0.00135 16 17 18 19 20 16 2 C 1S 2.05467 17 2S -0.06832 0.34303 18 2PX 0.01785 -0.04185 0.41296 19 2PY -0.00087 0.00263 -0.00239 0.33034 20 2PZ 0.00891 -0.02115 0.04036 -0.00109 0.34137 21 3S -0.24367 0.42035 -0.04554 0.00028 -0.02288 22 3PX 0.00774 -0.01404 0.20630 0.00041 0.01158 23 3PY -0.00052 0.00229 -0.00486 0.17809 -0.00599 24 3PZ 0.00453 -0.00956 0.01489 -0.00073 0.18615 25 4XX -0.01566 -0.00283 -0.00510 0.00073 -0.00991 26 4YY -0.01556 -0.00428 0.01739 0.00031 -0.00665 27 4ZZ -0.01535 -0.00446 -0.00319 -0.00130 0.02110 28 4XY 0.00005 -0.00007 0.00095 0.01983 0.00125 29 4XZ 0.00032 -0.00023 -0.01118 0.00097 -0.00412 30 4YZ 0.00011 -0.00023 0.00115 -0.00837 -0.00180 31 3 H 1S 0.01385 -0.03234 0.03675 -0.00077 0.01692 32 2S 0.01848 -0.04098 0.06125 -0.00139 0.04767 33 4 Cl 1S -0.00021 -0.00208 0.00432 0.00647 -0.00170 34 2S 0.00015 0.01015 -0.01783 -0.02611 0.00667 35 2PX -0.01383 0.02133 0.04605 0.07750 -0.01557 36 2PY -0.02490 0.04706 0.08223 0.10298 -0.02910 37 2PZ 0.00881 -0.01854 -0.01887 -0.03327 -0.00518 38 3S 0.00502 -0.02688 0.03343 0.05223 -0.01384 39 3PX 0.03123 -0.05456 -0.11766 -0.19470 0.03785 40 3PY 0.05739 -0.12084 -0.20592 -0.25839 0.07227 41 3PZ -0.02091 0.04755 0.04583 0.08298 0.01123 42 4S 0.04075 -0.07954 -0.03419 -0.06471 0.02275 43 4PX -0.00422 0.01045 -0.06151 -0.04620 0.00104 44 4PY 0.00010 -0.00715 -0.05459 -0.07763 0.01311 45 4PZ -0.00271 0.00975 0.00785 0.01991 -0.01491 46 5XX -0.00146 0.00270 -0.01211 0.00664 -0.00348 47 5YY -0.00797 0.01569 0.02289 0.01186 -0.00876 48 5ZZ 0.00297 -0.00644 -0.00414 -0.00708 0.00923 49 5XY -0.00910 0.01838 0.00608 0.02512 -0.00949 50 5XZ 0.00240 -0.00482 -0.00323 -0.00869 -0.00553 51 5YZ 0.00360 -0.00715 -0.01070 -0.01103 -0.00902 52 5 Cl 1S -0.00026 -0.00201 0.00401 -0.00628 -0.00228 53 2S 0.00029 0.01002 -0.01683 0.02536 0.00899 54 2PX -0.01360 0.02068 0.04280 -0.07371 -0.02144 55 2PY 0.02425 -0.04484 -0.07922 0.10067 0.03782 56 2PZ 0.01071 -0.02131 -0.02508 0.04186 0.00152 57 3S 0.00433 -0.02523 0.02975 -0.05021 -0.01867 58 3PX 0.03096 -0.05331 -0.10915 0.18515 0.05312 59 3PY -0.05579 0.11560 0.19840 -0.25294 -0.09422 60 3PZ -0.02520 0.05483 0.06163 -0.10437 -0.00562 61 4S 0.04056 -0.07894 -0.03313 0.06242 0.02397 62 4PX -0.00380 0.01026 -0.05981 0.04467 0.00590 63 4PY -0.00004 0.00630 0.05285 -0.07787 -0.02027 64 4PZ -0.00282 0.00985 0.01120 -0.02474 -0.02019 65 5XX -0.00099 0.00172 -0.01202 -0.00533 -0.00352 66 5YY -0.00778 0.01540 0.02050 -0.01043 -0.01133 67 5ZZ 0.00225 -0.00489 -0.00270 0.00455 0.01062 68 5XY 0.00864 -0.01738 -0.00466 0.02322 0.01182 69 5XZ 0.00306 -0.00608 -0.00324 0.01092 -0.00360 70 5YZ -0.00465 0.00919 0.01287 -0.01371 0.00603 71 6 Cl 1S -0.00014 -0.00204 -0.00077 -0.00027 0.00767 72 2S -0.00033 0.01041 0.00227 0.00114 -0.03136 73 2PX 0.00615 -0.01373 -0.00498 0.00135 -0.01907 74 2PY 0.00120 -0.00198 0.00011 -0.01307 -0.00929 75 2PZ -0.02790 0.04950 -0.00928 -0.00739 0.16337 76 3S 0.00498 -0.02576 -0.00837 -0.00162 0.06009 77 3PX -0.01441 0.03586 0.01104 -0.00367 0.04692 78 3PY -0.00255 0.00532 -0.00025 0.03183 0.02362 79 3PZ 0.06402 -0.12751 0.02294 0.01818 -0.41032 80 4S 0.04126 -0.07897 0.02011 0.00299 -0.07053 81 4PX -0.00548 0.01566 -0.02835 -0.00077 0.00509 82 4PY 0.00006 0.00013 0.00103 -0.00972 0.00703 83 4PZ -0.00346 0.00210 -0.01158 0.00490 -0.12481 84 5XX 0.00349 -0.00743 0.00523 0.00056 -0.01111 85 5YY 0.00353 -0.00751 0.00229 0.00167 -0.01268 86 5ZZ -0.01376 0.02746 -0.01081 -0.00252 0.03685 87 5XY 0.00000 -0.00005 0.00088 0.00295 0.00083 88 5XZ 0.00213 -0.00399 -0.01650 0.00066 -0.01119 89 5YZ 0.00088 -0.00185 0.00079 -0.01453 -0.00258 90 7 O 1S -0.00535 0.01162 -0.01671 0.00583 -0.00402 91 2S 0.01173 -0.02541 0.03447 -0.01134 0.01052 92 2PX 0.01652 -0.03644 0.04434 -0.00894 0.02698 93 2PY -0.00672 0.02054 -0.02885 -0.00401 -0.00847 94 2PZ 0.01092 -0.01469 0.02606 0.00205 -0.00362 95 3S 0.02305 -0.05063 0.09527 -0.03399 0.01625 96 3PX 0.01038 -0.02200 0.03198 -0.01330 0.01518 97 3PY -0.00315 0.01086 -0.01997 -0.00065 0.00093 98 3PZ 0.00857 -0.01203 0.02186 0.00085 -0.00258 99 4XX -0.00204 0.00500 -0.00932 0.00294 -0.00357 100 4YY 0.00005 -0.00017 -0.00119 0.00086 0.00026 101 4ZZ -0.00023 0.00011 -0.00091 0.00071 0.00232 102 4XY 0.00047 -0.00134 0.00453 0.00006 0.00171 103 4XZ -0.00101 0.00232 -0.00332 0.00050 -0.00062 104 4YZ 0.00050 -0.00147 0.00252 -0.00001 0.00119 105 8 H 1S -0.01226 0.02484 -0.03822 0.00479 -0.01607 106 2S -0.01325 0.02962 -0.05557 0.00826 -0.02253 107 9 O 1S -0.00063 0.00238 -0.00341 -0.00491 0.00003 108 2S 0.00244 -0.00737 0.01176 0.01030 0.00216 109 2PX 0.03045 -0.06645 0.08109 0.00531 0.04240 110 2PY 0.00230 -0.00154 0.01626 -0.00433 0.00349 111 2PZ 0.01285 -0.02217 0.03431 -0.00339 0.00381 112 3S -0.00460 0.00663 0.00096 0.02426 -0.00859 113 3PX 0.02390 -0.05324 0.07540 0.01012 0.03540 114 3PY -0.00066 0.00363 0.00744 -0.00114 -0.00458 115 3PZ 0.01051 -0.01853 0.03004 -0.00176 0.00706 116 4XX -0.00047 0.00075 -0.00297 -0.00156 -0.00102 117 4YY -0.00005 -0.00040 0.00075 -0.00087 0.00046 118 4ZZ 0.00139 -0.00298 0.00488 -0.00032 0.00218 119 4XY 0.00027 -0.00052 -0.00143 0.00004 -0.00039 120 4XZ 0.00066 -0.00108 0.00063 -0.00030 0.00126 121 4YZ -0.00029 0.00083 -0.00130 -0.00025 -0.00097 122 10 H 1S 0.00577 -0.01028 0.01884 -0.00076 0.00243 123 2S 0.00441 -0.01002 0.01778 -0.00078 0.00247 21 22 23 24 25 21 3S 0.60650 22 3PX -0.04921 0.13753 23 3PY 0.00357 -0.00015 0.11406 24 3PZ -0.02059 0.00684 -0.00535 0.12225 25 4XX -0.00489 0.00131 0.00020 -0.00395 0.00177 26 4YY -0.00141 0.00405 -0.00027 -0.00193 -0.00059 27 4ZZ -0.00509 -0.00099 -0.00022 0.00802 -0.00086 28 4XY -0.00176 0.00073 0.00837 0.00070 0.00005 29 4XZ -0.00211 -0.00309 0.00050 0.00146 0.00017 30 4YZ -0.00056 0.00080 -0.00054 -0.00035 0.00001 31 3 H 1S -0.09000 0.04752 0.00303 0.00780 -0.00267 32 2S -0.09868 0.05477 0.00473 0.01315 -0.00387 33 4 Cl 1S -0.00436 -0.00158 -0.00053 -0.00038 -0.00003 34 2S 0.02449 0.00725 0.00397 0.00113 -0.00016 35 2PX 0.05195 -0.00813 0.05127 -0.01415 -0.00800 36 2PY 0.06634 0.05856 0.04656 -0.02707 0.00386 37 2PZ -0.02361 -0.01557 -0.03340 -0.03620 -0.00209 38 3S -0.06710 -0.01577 -0.00973 -0.00262 -0.00030 39 3PX -0.11101 0.01549 -0.11269 0.03221 0.02020 40 3PY -0.13190 -0.13932 -0.10699 0.05662 -0.00829 41 3PZ 0.05453 0.03701 0.07934 0.08106 0.00558 42 4S -0.11962 -0.03571 -0.05840 0.01992 0.00003 43 4PX -0.00546 0.00897 -0.02624 0.00473 0.01077 44 4PY 0.00257 -0.04167 -0.02155 0.01367 -0.00451 45 4PZ 0.00883 0.01058 0.02809 0.03130 0.00371 46 5XX 0.00459 -0.00777 0.00353 -0.00117 -0.00020 47 5YY 0.01966 0.01328 0.00526 -0.00616 0.00035 48 5ZZ -0.00796 -0.00167 -0.00260 0.00551 -0.00027 49 5XY 0.02434 0.00144 0.01260 -0.00558 -0.00037 50 5XZ -0.00641 -0.00093 -0.00547 -0.00382 0.00026 51 5YZ -0.00875 -0.00567 -0.00594 -0.00691 0.00026 52 5 Cl 1S -0.00354 -0.00179 0.00057 -0.00037 -0.00010 53 2S 0.02114 0.00806 -0.00391 0.00106 0.00016 54 2PX 0.05755 -0.01270 -0.05004 -0.01778 -0.00808 55 2PY -0.06966 -0.05524 0.04491 0.03390 -0.00302 56 2PZ -0.03040 -0.01753 0.03878 -0.02946 -0.00209 57 3S -0.05847 -0.01774 0.01030 -0.00256 -0.00089 58 3PX -0.12667 0.02701 0.11065 0.04055 0.02037 59 3PY 0.13963 0.13216 -0.10368 -0.07252 0.00629 60 3PZ 0.06671 0.04200 -0.09071 0.06600 0.00556 61 4S -0.11767 -0.03356 0.05371 0.02083 -0.00011 62 4PX -0.01512 0.01398 0.02866 0.00740 0.01074 63 4PY 0.00191 0.04110 -0.02290 -0.02033 0.00341 64 4PZ 0.01077 0.01066 -0.02968 0.02553 0.00369 65 5XX 0.00244 -0.00744 -0.00291 -0.00105 -0.00016 66 5YY 0.02052 0.01191 -0.00432 -0.00778 0.00031 67 5ZZ -0.00563 -0.00107 0.00112 0.00624 -0.00031 68 5XY -0.02359 -0.00076 0.01107 0.00676 0.00041 69 5XZ -0.00897 -0.00029 0.00690 -0.00258 0.00031 70 5YZ 0.01219 0.00654 -0.00777 0.00494 -0.00025 71 6 Cl 1S -0.00544 -0.00037 0.00025 -0.00144 -0.00085 72 2S 0.02908 0.00099 -0.00086 0.00743 0.00341 73 2PX -0.01154 -0.03070 0.00051 -0.02482 0.00326 74 2PY -0.00336 -0.00161 -0.04096 -0.00942 0.00044 75 2PZ 0.07952 -0.01518 -0.00765 0.08672 -0.00615 76 3S -0.06855 -0.00466 0.00180 -0.01727 -0.00700 77 3PX 0.01451 0.07271 0.00009 0.06022 -0.00735 78 3PY 0.00465 0.00559 0.08896 0.02194 -0.00093 79 3PZ -0.16498 0.02791 0.01783 -0.20026 0.01409 80 4S -0.13378 0.01975 0.00445 -0.06576 0.00010 81 4PX 0.00945 0.01850 0.00145 0.01970 -0.00320 82 4PY -0.00133 0.00441 0.03332 0.00796 -0.00054 83 4PZ 0.01137 -0.00290 0.00566 -0.05166 0.00460 84 5XX -0.00974 0.00393 0.00049 -0.00547 0.00058 85 5YY -0.00801 0.00042 0.00110 -0.00575 0.00037 86 5ZZ 0.03626 -0.00642 -0.00174 0.01820 -0.00129 87 5XY -0.00030 0.00036 0.00147 0.00047 -0.00002 88 5XZ -0.00576 -0.00907 0.00063 -0.00719 0.00071 89 5YZ -0.00216 0.00001 -0.01063 -0.00145 0.00007 90 7 O 1S 0.02631 -0.00836 0.00005 -0.00599 -0.00102 91 2S -0.05110 0.01731 -0.00262 0.01268 0.00248 92 2PX -0.08994 0.02704 -0.02126 0.04831 0.00274 93 2PY -0.01224 -0.01712 -0.01708 0.01753 -0.00468 94 2PZ -0.13190 0.07329 0.05200 -0.01625 -0.00163 95 3S -0.11637 0.04753 -0.00102 0.02635 -0.00120 96 3PX -0.04280 0.01126 -0.01728 0.02960 0.00112 97 3PY -0.01495 -0.00765 -0.01508 0.01554 -0.00156 98 3PZ -0.08832 0.05280 0.03678 -0.01362 -0.00150 99 4XX 0.00778 -0.00474 0.00192 -0.00280 0.00013 100 4YY 0.00045 0.00086 0.00072 -0.00100 0.00046 101 4ZZ 0.00478 -0.00284 -0.00283 0.00169 0.00009 102 4XY 0.00151 0.00153 0.00066 -0.00126 -0.00031 103 4XZ 0.00749 -0.00368 -0.00007 -0.00115 0.00000 104 4YZ 0.00224 -0.00003 -0.00102 0.00033 0.00013 105 8 H 1S 0.07872 -0.03796 -0.00151 -0.01861 -0.00028 106 2S 0.06806 -0.03667 0.00545 -0.01823 -0.00019 107 9 O 1S -0.01368 0.00966 -0.00691 -0.00174 -0.00093 108 2S 0.02383 -0.01544 0.01550 0.00363 0.00218 109 2PX -0.20003 0.05888 -0.02441 0.06723 0.00566 110 2PY -0.00779 0.03990 -0.01716 -0.01812 0.00276 111 2PZ -0.12351 0.06383 -0.03244 0.00182 -0.00101 112 3S 0.08439 -0.05246 0.02129 0.00739 -0.00020 113 3PX -0.14619 0.04547 -0.01859 0.05044 0.00302 114 3PY 0.00295 0.02195 -0.01186 -0.01584 0.00036 115 3PZ -0.08317 0.04414 -0.01993 0.00656 -0.00071 116 4XX -0.00172 -0.00082 -0.00072 0.00047 0.00027 117 4YY -0.00022 0.00239 -0.00009 -0.00128 0.00028 118 4ZZ -0.00997 0.00562 -0.00119 0.00052 -0.00015 119 4XY -0.00557 0.00090 -0.00125 0.00155 0.00045 120 4XZ -0.00529 0.00084 -0.00176 0.00227 0.00027 121 4YZ -0.00164 0.00155 -0.00142 -0.00120 0.00014 122 10 H 1S -0.04663 0.02734 -0.01129 -0.00500 -0.00119 123 2S -0.03642 0.01982 -0.00462 -0.00533 -0.00173 26 27 28 29 30 26 4YY 0.00283 27 4ZZ -0.00139 0.00298 28 4XY 0.00005 -0.00006 0.00232 29 4XZ -0.00014 -0.00029 0.00002 0.00176 30 4YZ 0.00010 -0.00006 -0.00068 -0.00003 0.00198 31 3 H 1S -0.00167 0.00797 0.00018 0.00461 -0.00012 32 2S -0.00155 0.00906 0.00037 -0.00102 -0.00027 33 4 Cl 1S 0.00143 -0.00085 0.00175 -0.00042 -0.00086 34 2S -0.00651 0.00334 -0.00760 0.00190 0.00368 35 2PX 0.01225 -0.00268 0.00083 -0.00092 -0.00468 36 2PY 0.00100 -0.00329 0.01242 -0.00441 -0.00566 37 2PZ -0.00586 0.00785 -0.00461 -0.00491 -0.00747 38 3S 0.01186 -0.00696 0.01429 -0.00341 -0.00688 39 3PX -0.02799 0.00599 0.00093 0.00245 0.00969 40 3PY 0.00214 0.00683 -0.02685 0.00961 0.01212 41 3PZ 0.01349 -0.02000 0.00953 0.01267 0.01858 42 4S 0.00294 -0.00007 0.00160 -0.00042 -0.00199 43 4PX -0.01445 0.00160 0.00331 0.00139 0.00405 44 4PY 0.00327 0.00097 -0.01112 0.00384 0.00571 45 4PZ 0.00712 -0.01142 0.00372 0.00710 0.01020 46 5XX 0.00014 -0.00025 0.00000 0.00046 -0.00043 47 5YY 0.00062 -0.00102 0.00111 -0.00089 -0.00055 48 5ZZ -0.00034 0.00079 -0.00048 0.00035 0.00056 49 5XY 0.00099 -0.00103 0.00162 -0.00011 -0.00092 50 5XZ -0.00033 0.00006 -0.00054 0.00007 -0.00018 51 5YZ -0.00056 0.00020 -0.00094 -0.00006 -0.00006 52 5 Cl 1S 0.00135 -0.00069 -0.00167 -0.00055 0.00109 53 2S -0.00615 0.00271 0.00724 0.00245 -0.00466 54 2PX 0.01148 -0.00188 -0.00007 -0.00081 0.00594 55 2PY -0.00042 0.00184 0.01158 0.00566 -0.00678 56 2PZ -0.00688 0.00893 0.00586 -0.00394 0.00551 57 3S 0.01118 -0.00568 -0.01373 -0.00455 0.00882 58 3PX -0.02630 0.00439 -0.00265 0.00202 -0.01261 59 3PY -0.00322 -0.00345 -0.02507 -0.01252 0.01431 60 3PZ 0.01565 -0.02259 -0.01247 0.01050 -0.01398 61 4S 0.00268 0.00031 -0.00106 -0.00031 0.00217 62 4PX -0.01367 0.00100 -0.00438 0.00091 -0.00545 63 4PY -0.00385 0.00089 -0.01018 -0.00513 0.00635 64 4PZ 0.00806 -0.01261 -0.00505 0.00632 -0.00785 65 5XX 0.00006 -0.00018 0.00003 0.00047 0.00044 66 5YY 0.00049 -0.00090 -0.00098 -0.00098 0.00076 67 5ZZ -0.00020 0.00065 0.00032 0.00037 -0.00066 68 5XY -0.00087 0.00086 0.00158 0.00019 -0.00110 69 5XZ -0.00044 0.00019 0.00063 0.00012 0.00007 70 5YZ 0.00067 -0.00036 -0.00104 -0.00015 0.00014 71 6 Cl 1S -0.00104 0.00252 0.00000 -0.00056 -0.00017 72 2S 0.00415 -0.01115 -0.00004 0.00245 0.00073 73 2PX 0.00262 -0.00550 0.00044 -0.01080 0.00054 74 2PY 0.00121 -0.00177 0.00355 0.00055 -0.01160 75 2PZ -0.00718 0.01535 0.00046 -0.00509 -0.00181 76 3S -0.00863 0.02030 -0.00012 -0.00456 -0.00116 77 3PX -0.00707 0.01262 -0.00113 0.02703 -0.00139 78 3PY -0.00262 0.00412 -0.01009 -0.00139 0.02869 79 3PZ 0.01545 -0.03007 -0.00109 0.01096 0.00391 80 4S -0.00072 0.00402 0.00050 -0.00211 -0.00035 81 4PX -0.00464 0.00607 -0.00086 0.01502 -0.00077 82 4PY -0.00125 0.00214 -0.00696 -0.00070 0.01569 83 4PZ 0.00510 -0.01142 -0.00095 0.00567 0.00171 84 5XX 0.00044 -0.00087 -0.00001 0.00012 0.00011 85 5YY 0.00082 -0.00112 0.00003 0.00026 0.00011 86 5ZZ -0.00200 0.00280 -0.00008 -0.00064 -0.00028 87 5XY 0.00001 0.00004 0.00038 -0.00005 0.00017 88 5XZ -0.00038 -0.00061 0.00003 -0.00023 0.00002 89 5YZ 0.00020 -0.00025 -0.00055 0.00001 -0.00062 90 7 O 1S -0.00104 0.00021 0.00131 0.00022 -0.00023 91 2S 0.00156 -0.00058 -0.00257 -0.00076 -0.00004 92 2PX 0.00262 -0.00187 -0.00606 -0.00109 -0.00022 93 2PY -0.00026 0.00223 0.00249 0.00049 0.00114 94 2PZ 0.00116 0.00196 -0.00077 -0.00093 0.00090 95 3S 0.00652 -0.00014 -0.00279 -0.00141 0.00376 96 3PX 0.00227 -0.00145 -0.00371 -0.00101 0.00080 97 3PY -0.00109 0.00131 0.00121 -0.00034 0.00004 98 3PZ 0.00095 0.00177 -0.00103 -0.00009 0.00011 99 4XX -0.00048 -0.00006 0.00025 0.00023 -0.00023 100 4YY -0.00017 -0.00013 -0.00006 0.00008 -0.00023 101 4ZZ -0.00029 0.00015 0.00015 -0.00010 -0.00019 102 4XY 0.00020 0.00016 0.00015 -0.00026 -0.00004 103 4XZ -0.00012 -0.00007 0.00026 -0.00001 0.00003 104 4YZ 0.00000 0.00006 -0.00005 0.00009 -0.00004 105 8 H 1S -0.00175 -0.00006 0.00254 0.00101 -0.00011 106 2S -0.00209 -0.00045 0.00101 0.00177 0.00009 107 9 O 1S -0.00031 0.00035 -0.00004 -0.00017 0.00023 108 2S 0.00055 -0.00057 0.00013 -0.00012 0.00017 109 2PX 0.00364 -0.00333 0.01044 -0.00082 0.00133 110 2PY 0.00196 -0.00083 0.00274 -0.00120 0.00156 111 2PZ 0.00114 0.00079 0.00217 0.00073 0.00068 112 3S 0.00237 -0.00197 -0.00214 0.00091 -0.00344 113 3PX 0.00381 -0.00240 0.00723 -0.00150 -0.00032 114 3PY 0.00208 -0.00052 0.00106 -0.00031 0.00027 115 3PZ 0.00106 0.00076 0.00197 0.00112 0.00119 116 4XX -0.00023 -0.00009 0.00016 0.00007 0.00020 117 4YY -0.00002 0.00003 0.00000 -0.00006 0.00025 118 4ZZ -0.00005 0.00037 0.00005 -0.00009 0.00018 119 4XY -0.00007 -0.00019 0.00034 0.00021 0.00000 120 4XZ 0.00010 -0.00030 0.00037 -0.00011 0.00000 121 4YZ 0.00007 -0.00022 0.00015 -0.00007 0.00010 122 10 H 1S 0.00052 0.00129 0.00009 -0.00018 -0.00009 123 2S 0.00119 0.00106 0.00032 -0.00062 -0.00076 31 32 33 34 35 31 3 H 1S 0.22089 32 2S 0.16053 0.14625 33 4 Cl 1S -0.00034 -0.00026 2.16089 34 2S 0.00175 0.00049 -0.61845 2.39076 35 2PX -0.00328 -0.00269 -0.00263 0.01286 2.11373 36 2PY -0.00231 0.00430 -0.00418 0.01972 -0.02649 37 2PZ -0.00446 0.01046 0.00106 -0.00538 0.00753 38 3S -0.00434 0.00017 0.05104 -0.45749 -0.02427 39 3PX 0.00962 0.00512 0.00678 -0.03335 -0.32687 40 3PY 0.00756 -0.00929 0.01075 -0.05095 0.06970 41 3PZ 0.01334 -0.03136 -0.00269 0.01365 -0.01970 42 4S -0.00425 -0.00174 0.06812 -0.28682 -0.04668 43 4PX 0.00225 -0.00277 0.00241 -0.01266 -0.19727 44 4PY 0.00469 -0.00381 0.00368 -0.01853 0.06197 45 4PZ 0.00594 -0.01946 -0.00100 0.00550 -0.01742 46 5XX -0.00151 -0.00297 0.02294 -0.02685 0.00592 47 5YY -0.00107 0.00012 0.02376 -0.03051 0.00235 48 5ZZ 0.00250 0.00220 0.02265 -0.02554 -0.00285 49 5XY -0.00219 -0.00282 0.00104 -0.00459 0.01121 50 5XZ 0.00134 0.00073 -0.00023 0.00101 -0.00302 51 5YZ -0.00018 -0.00016 -0.00045 0.00200 -0.00195 52 5 Cl 1S -0.00060 -0.00062 -0.00011 0.00057 0.00121 53 2S 0.00252 0.00161 0.00056 -0.00266 -0.00517 54 2PX -0.00533 -0.00766 0.00125 -0.00525 0.00286 55 2PY 0.00321 -0.00403 0.00238 -0.01009 -0.00359 56 2PZ -0.00540 0.00664 -0.00037 0.00141 -0.00282 57 3S -0.00820 -0.00382 -0.00085 0.00407 0.01353 58 3PX 0.01519 0.01762 -0.00329 0.01356 -0.00733 59 3PY -0.01053 0.00860 -0.00614 0.02505 0.01171 60 3PZ 0.01586 -0.02257 0.00098 -0.00359 0.00777 61 4S 0.00024 0.00378 -0.00061 0.00124 0.01805 62 4PX 0.00410 0.00297 -0.00251 0.01031 -0.01312 63 4PY -0.00294 0.00794 -0.00330 0.01240 0.01087 64 4PZ 0.00766 -0.01422 0.00106 -0.00411 0.01008 65 5XX -0.00092 -0.00234 0.00028 -0.00118 -0.00120 66 5YY -0.00177 -0.00064 -0.00052 0.00204 0.00028 67 5ZZ 0.00204 0.00191 0.00029 -0.00115 0.00152 68 5XY 0.00192 0.00276 0.00044 -0.00192 -0.00084 69 5XZ 0.00208 0.00164 -0.00002 0.00010 0.00004 70 5YZ -0.00049 -0.00032 -0.00024 0.00104 0.00043 71 6 Cl 1S 0.00085 0.00075 -0.00012 0.00058 -0.00046 72 2S -0.00464 -0.00422 0.00058 -0.00262 0.00175 73 2PX 0.00347 0.01653 0.00140 -0.00598 0.00154 74 2PY -0.00107 -0.00122 0.00199 -0.00834 0.00912 75 2PZ 0.01761 0.03295 -0.00095 0.00405 -0.00476 76 3S 0.00601 0.00706 -0.00099 0.00450 -0.00499 77 3PX -0.00896 -0.04155 -0.00363 0.01500 -0.00363 78 3PY 0.00245 0.00289 -0.00518 0.02090 -0.02426 79 3PZ -0.04826 -0.08998 0.00243 -0.00983 0.01315 80 4S 0.02460 0.02454 -0.00053 0.00059 -0.00029 81 4PX -0.01188 -0.03208 -0.00215 0.00845 -0.00371 82 4PY 0.00428 0.00459 -0.00343 0.01324 -0.02057 83 4PZ -0.03892 -0.05811 0.00066 -0.00170 0.00417 84 5XX 0.00087 0.00029 0.00025 -0.00105 -0.00038 85 5YY -0.00025 -0.00164 0.00037 -0.00158 0.00184 86 5ZZ -0.00127 0.00169 -0.00063 0.00259 -0.00209 87 5XY 0.00031 0.00020 0.00004 -0.00027 -0.00014 88 5XZ -0.00305 -0.00227 0.00025 -0.00102 -0.00181 89 5YZ -0.00001 -0.00027 0.00033 -0.00128 -0.00214 90 7 O 1S 0.00416 -0.00326 0.00031 -0.00079 0.00332 91 2S -0.01332 0.00326 -0.00039 0.00101 -0.00779 92 2PX -0.02545 -0.03884 -0.00138 0.00429 -0.01321 93 2PY 0.00965 0.01900 -0.00159 0.00445 -0.01021 94 2PZ 0.07641 0.13865 0.00041 -0.00091 0.00643 95 3S -0.00945 0.02736 -0.00107 0.00204 -0.00945 96 3PX -0.02693 -0.03469 -0.00139 0.00423 -0.01294 97 3PY 0.00394 0.00835 -0.00120 0.00348 -0.01175 98 3PZ 0.06938 0.10719 0.00006 0.00043 0.00648 99 4XX -0.00094 -0.00056 0.00008 -0.00030 0.00081 100 4YY -0.00027 -0.00137 0.00020 -0.00051 0.00088 101 4ZZ -0.00027 -0.00377 0.00022 -0.00071 0.00006 102 4XY 0.00056 0.00201 0.00014 -0.00055 0.00216 103 4XZ -0.00407 -0.00372 0.00003 -0.00010 0.00037 104 4YZ 0.00216 -0.00161 0.00001 0.00000 0.00001 105 8 H 1S -0.01536 -0.02182 0.00022 -0.00062 0.00283 106 2S -0.01051 -0.01782 -0.00027 0.00131 0.00056 107 9 O 1S 0.01650 0.01866 0.00008 -0.00023 -0.00216 108 2S -0.03367 -0.03671 0.00002 -0.00004 0.00159 109 2PX -0.00882 -0.01282 0.00216 -0.00972 0.02494 110 2PY -0.01558 -0.01541 0.00052 -0.00200 0.00759 111 2PZ 0.04570 0.08168 0.00001 -0.00029 0.00376 112 3S -0.09856 -0.10203 -0.00167 0.00595 0.02563 113 3PX -0.00831 -0.00718 0.00166 -0.00746 0.02742 114 3PY -0.01130 -0.00853 -0.00024 0.00086 0.01249 115 3PZ 0.03356 0.04909 0.00024 -0.00116 0.00391 116 4XX 0.00162 0.00046 0.00010 -0.00039 -0.00178 117 4YY 0.00188 0.00062 0.00006 -0.00012 -0.00049 118 4ZZ 0.00840 0.01058 0.00005 -0.00019 -0.00113 119 4XY 0.00074 -0.00100 0.00002 -0.00010 0.00058 120 4XZ -0.00415 -0.00309 0.00010 -0.00045 0.00054 121 4YZ -0.00403 -0.00136 0.00005 -0.00021 0.00020 122 10 H 1S 0.03595 0.05377 -0.00013 0.00056 -0.00002 123 2S 0.05434 0.06044 0.00032 -0.00121 0.00338 36 37 38 39 40 36 2PY 2.08871 37 2PZ 0.01222 2.12525 38 3S -0.04093 0.00929 1.24833 39 3PX 0.07012 -0.01987 0.06025 0.98867 40 3PY -0.26064 -0.03227 0.10184 -0.18062 0.81627 41 3PZ -0.03222 -0.35658 -0.02269 0.05089 0.08374 42 4S -0.06684 0.02417 0.52507 0.11367 0.16227 43 4PX 0.05967 -0.01841 0.02777 0.46635 -0.15339 44 4PY -0.14196 -0.02993 0.04380 -0.15949 0.32432 45 4PZ -0.02772 -0.22811 -0.01000 0.04476 0.07129 46 5XX -0.00244 0.00008 -0.01532 -0.01769 0.00562 47 5YY 0.01507 -0.00132 -0.00705 -0.00727 -0.04333 48 5ZZ -0.00522 -0.00119 -0.01839 0.00714 0.01338 49 5XY 0.01082 -0.00172 0.01074 -0.03145 -0.03038 50 5XZ -0.00160 0.00519 -0.00247 0.00869 0.00447 51 5YZ -0.00500 0.00848 -0.00462 0.00533 0.01377 52 5 Cl 1S -0.00242 -0.00058 -0.00082 -0.00321 0.00625 53 2S 0.01019 0.00223 0.00390 0.01336 -0.02536 54 2PX 0.00389 -0.00240 0.01406 -0.00747 -0.01257 55 2PY 0.02810 0.00219 0.02553 0.00928 -0.07683 56 2PZ 0.00072 -0.00492 -0.00451 0.00818 -0.00046 57 3S -0.02614 -0.00680 -0.00949 -0.03697 0.06973 58 3PX -0.01008 0.00716 -0.03820 0.01808 0.03307 59 3PY -0.07676 -0.00752 -0.06809 -0.03074 0.20893 60 3PZ -0.00206 0.01321 0.01256 -0.02230 0.00148 61 4S -0.01919 -0.01122 0.00578 -0.03868 0.03362 62 4PX -0.01262 0.00834 -0.02722 0.03339 0.03601 63 4PY -0.05390 -0.00732 -0.02697 -0.02442 0.13217 64 4PZ 0.00121 0.00697 0.01133 -0.02450 -0.00479 65 5XX -0.00363 -0.00152 0.00174 0.00282 0.01112 66 5YY 0.00425 0.00000 -0.00491 -0.00068 -0.01171 67 5ZZ -0.00130 0.00012 0.00142 -0.00445 0.00510 68 5XY 0.00468 0.00085 0.00439 0.00187 -0.01245 69 5XZ 0.00200 -0.00065 -0.00026 -0.00035 -0.00537 70 5YZ -0.00172 -0.00157 -0.00248 -0.00059 0.00472 71 6 Cl 1S -0.00047 0.00268 -0.00099 0.00117 0.00118 72 2S 0.00204 -0.01131 0.00438 -0.00406 -0.00484 73 2PX 0.00948 -0.00940 0.01523 -0.00440 -0.02604 74 2PY 0.00676 -0.01213 0.02185 -0.02574 -0.01967 75 2PZ -0.00645 0.01764 -0.00974 0.01256 0.01692 76 3S -0.00469 0.02934 -0.01168 0.01346 0.01195 77 3PX -0.02498 0.02605 -0.04081 0.01008 0.06848 78 3PY -0.01745 0.03369 -0.05902 0.06800 0.05020 79 3PZ 0.01629 -0.04952 0.02560 -0.03446 -0.04274 80 4S 0.00537 0.02854 0.00742 -0.00496 -0.01551 81 4PX -0.02041 0.01982 -0.01992 0.01114 0.05229 82 4PY -0.01749 0.02407 -0.03200 0.05210 0.04567 83 4PZ 0.00280 -0.03858 0.00034 -0.00726 -0.00608 84 5XX 0.00165 -0.00068 0.00139 0.00171 -0.00423 85 5YY 0.00010 -0.00184 0.00289 -0.00471 -0.00008 86 5ZZ -0.00089 0.00371 -0.00651 0.00571 0.00302 87 5XY 0.00082 -0.00278 0.00101 0.00024 -0.00248 88 5XZ -0.00178 0.00164 0.00220 0.00452 0.00495 89 5YZ -0.00220 0.00367 0.00238 0.00650 0.00617 90 7 O 1S -0.00178 -0.00014 0.00385 -0.00831 0.00476 91 2S 0.00552 0.00253 -0.00772 0.02401 -0.01564 92 2PX 0.00404 0.00006 -0.02069 0.03731 -0.01264 93 2PY 0.00434 -0.00250 -0.02434 0.03035 -0.01358 94 2PZ 0.00017 0.00227 0.00668 -0.01616 0.00062 95 3S 0.00542 -0.01030 -0.01099 0.01494 -0.01111 96 3PX 0.00187 -0.00307 -0.01453 0.02725 -0.00383 97 3PY 0.00689 0.00176 -0.01747 0.03375 -0.01762 98 3PZ -0.00252 0.00284 0.00427 -0.01824 0.00567 99 4XX -0.00026 0.00039 0.00030 -0.00037 0.00020 100 4YY -0.00032 0.00063 0.00141 -0.00029 -0.00031 101 4ZZ 0.00075 0.00047 -0.00006 0.00342 -0.00243 102 4XY -0.00026 0.00049 0.00214 -0.00578 0.00066 103 4XZ -0.00031 -0.00026 0.00044 -0.00085 0.00044 104 4YZ -0.00001 -0.00026 0.00040 -0.00043 0.00002 105 8 H 1S -0.00270 -0.00106 0.00434 -0.00895 0.00767 106 2S -0.00770 -0.00402 -0.00064 -0.00276 0.01971 107 9 O 1S -0.00091 -0.00180 0.00070 0.00549 0.00223 108 2S 0.00332 0.00147 -0.00246 -0.00305 -0.00790 109 2PX 0.01878 0.00126 0.02122 -0.06910 -0.05203 110 2PY 0.00751 0.00249 0.00473 -0.01940 -0.02058 111 2PZ 0.00257 -0.00180 -0.00056 -0.01135 -0.00770 112 3S -0.00248 0.02380 -0.00695 -0.07001 0.00318 113 3PX 0.01676 0.00563 0.01735 -0.07302 -0.04414 114 3PY 0.00112 0.00466 0.00077 -0.03337 -0.00571 115 3PZ 0.00197 -0.00432 0.00052 -0.01029 -0.00423 116 4XX 0.00015 -0.00086 -0.00013 0.00505 -0.00004 117 4YY -0.00018 -0.00079 -0.00020 0.00154 0.00014 118 4ZZ 0.00035 -0.00116 -0.00080 0.00320 -0.00083 119 4XY 0.00025 0.00018 0.00041 -0.00145 -0.00050 120 4XZ 0.00050 -0.00020 0.00099 -0.00159 -0.00145 121 4YZ 0.00012 -0.00014 0.00035 -0.00052 -0.00034 122 10 H 1S 0.00055 -0.00207 -0.00189 -0.00058 -0.00185 123 2S 0.00035 -0.00771 0.00480 -0.00855 -0.00201 41 42 43 44 45 41 3PZ 1.06275 42 4S -0.05967 0.27918 43 4PX 0.04722 0.03050 0.23442 44 4PY 0.07715 0.04118 -0.09530 0.14872 45 4PZ 0.54498 -0.01973 0.02901 0.04673 0.28494 46 5XX 0.00018 -0.00533 -0.00791 0.00292 0.00022 47 5YY 0.00371 -0.01207 0.00080 -0.01355 -0.00004 48 5ZZ 0.00352 -0.00228 0.00157 0.00355 0.00217 49 5XY 0.00473 -0.00746 -0.00958 -0.00682 0.00015 50 5XZ -0.01441 0.00249 0.00269 -0.00015 -0.00619 51 5YZ -0.02362 0.00328 0.00046 0.00312 -0.01023 52 5 Cl 1S 0.00152 -0.00074 -0.00236 0.00336 0.00133 53 2S -0.00564 0.00169 0.00981 -0.01255 -0.00510 54 2PX 0.00650 0.01794 -0.01247 -0.01175 0.00900 55 2PY -0.00587 0.02014 0.01135 -0.05404 -0.00674 56 2PZ 0.01336 -0.00973 0.00976 0.00194 0.00700 57 3S 0.01876 0.00442 -0.02565 0.02799 0.01369 58 3PX -0.01911 -0.03856 0.03163 0.02657 -0.02220 59 3PY 0.02023 -0.03597 -0.03303 0.13247 0.01844 60 3PZ -0.03633 0.02133 -0.02373 -0.00329 -0.01690 61 4S 0.02372 0.00833 -0.01914 0.00642 0.01146 62 4PX -0.01971 -0.01949 0.02562 0.02314 -0.01351 63 4PY 0.01643 -0.00791 -0.02112 0.07101 0.01195 64 4PZ -0.01714 0.01068 -0.01566 -0.00466 -0.00724 65 5XX 0.00425 0.00341 0.00067 0.00339 0.00328 66 5YY -0.00013 -0.00723 0.00073 -0.00060 -0.00036 67 5ZZ 0.00020 0.00179 -0.00274 0.00138 -0.00046 68 5XY -0.00177 0.00158 0.00206 -0.00735 -0.00217 69 5XZ 0.00178 -0.00184 0.00115 -0.00198 0.00075 70 5YZ 0.00443 -0.00072 -0.00163 0.00321 0.00191 71 6 Cl 1S -0.00697 -0.00059 0.00036 -0.00002 -0.00424 72 2S 0.02849 0.00089 -0.00061 0.00070 0.01648 73 2PX 0.02597 0.01288 -0.00269 -0.01900 0.01980 74 2PY 0.03396 0.02355 -0.01998 -0.01703 0.02462 75 2PZ -0.04661 0.00028 0.00419 0.00308 -0.03767 76 3S -0.07870 0.00557 0.00120 -0.00413 -0.03943 77 3PX -0.07231 -0.02501 0.00569 0.04526 -0.04896 78 3PY -0.09457 -0.04576 0.04679 0.03860 -0.06044 79 3PZ 0.13016 -0.00644 -0.00896 -0.00566 0.09669 80 4S -0.05741 0.00748 -0.00701 -0.01208 -0.02114 81 4PX -0.04869 -0.00948 0.00668 0.02834 -0.02887 82 4PY -0.06039 -0.01818 0.02870 0.02633 -0.03523 83 4PZ 0.09205 -0.01041 0.00320 0.00605 0.05534 84 5XX 0.00054 0.00012 0.00081 -0.00165 0.00099 85 5YY 0.00380 0.00100 -0.00236 0.00021 0.00287 86 5ZZ -0.01017 -0.00333 0.00379 0.00160 -0.00843 87 5XY 0.00778 -0.00031 0.00055 -0.00080 0.00384 88 5XZ -0.00487 0.00308 0.00229 0.00021 -0.00093 89 5YZ -0.01043 0.00564 0.00064 0.00024 -0.00400 90 7 O 1S 0.00033 -0.00614 0.00187 0.00376 -0.00006 91 2S -0.00718 0.01334 0.00035 -0.01155 -0.00345 92 2PX -0.00078 0.03039 -0.00038 -0.01715 0.00056 93 2PY 0.00641 0.03056 -0.00363 -0.01088 0.00736 94 2PZ -0.00668 -0.02842 -0.00583 0.01631 -0.00660 95 3S 0.02823 0.02083 -0.01506 -0.00889 0.01517 96 3PX 0.01106 0.02085 0.00042 -0.00931 0.00693 97 3PY -0.00430 0.02270 0.00356 -0.01289 0.00033 98 3PZ -0.00713 -0.02283 -0.00663 0.01503 -0.00614 99 4XX -0.00105 -0.00121 0.00106 0.00054 -0.00048 100 4YY -0.00219 -0.00145 0.00089 0.00008 -0.00131 101 4ZZ -0.00172 0.00190 0.00146 -0.00219 -0.00084 102 4XY -0.00161 -0.00131 -0.00228 0.00105 -0.00114 103 4XZ 0.00061 -0.00036 0.00018 0.00020 0.00033 104 4YZ 0.00073 -0.00027 0.00018 -0.00022 0.00027 105 8 H 1S 0.00354 -0.00504 0.00266 0.00424 0.00265 106 2S 0.01075 -0.00773 0.00635 0.01154 0.00674 107 9 O 1S 0.00509 0.00117 0.00145 0.00010 0.00320 108 2S -0.00309 -0.00473 0.00190 -0.00079 -0.00275 109 2PX -0.00372 0.03872 -0.05173 -0.04367 -0.00221 110 2PY -0.00631 -0.00279 -0.01450 0.00110 -0.00287 111 2PZ 0.00501 0.01304 -0.01394 -0.00869 0.00523 112 3S -0.06899 -0.00297 -0.03074 0.00574 -0.03813 113 3PX -0.01541 0.02898 -0.04940 -0.03404 -0.00898 114 3PY -0.01434 -0.00200 -0.02028 0.00575 -0.00685 115 3PZ 0.01117 0.00871 -0.01089 -0.00516 0.00690 116 4XX 0.00294 0.00078 0.00237 -0.00080 0.00180 117 4YY 0.00250 -0.00112 0.00085 0.00075 0.00127 118 4ZZ 0.00366 0.00018 0.00112 -0.00058 0.00193 119 4XY -0.00056 0.00142 -0.00119 -0.00093 -0.00009 120 4XZ 0.00048 0.00188 -0.00143 -0.00167 0.00036 121 4YZ 0.00045 0.00031 -0.00045 -0.00004 0.00043 122 10 H 1S 0.00603 0.00207 -0.00261 -0.00108 0.00423 123 2S 0.02015 0.00031 -0.00544 -0.00043 0.01113 46 47 48 49 50 46 5XX 0.00176 47 5YY 0.00015 0.00416 48 5ZZ 0.00062 -0.00054 0.00161 49 5XY 0.00065 0.00241 -0.00134 0.00366 50 5XZ -0.00009 -0.00044 0.00008 -0.00085 0.00062 51 5YZ 0.00018 -0.00108 0.00015 -0.00120 0.00085 52 5 Cl 1S 0.00027 -0.00052 0.00032 -0.00044 -0.00005 53 2S -0.00112 0.00204 -0.00129 0.00191 0.00024 54 2PX -0.00107 0.00043 0.00143 0.00111 0.00003 55 2PY 0.00393 -0.00418 0.00085 0.00467 -0.00162 56 2PZ -0.00107 -0.00055 0.00044 -0.00036 -0.00083 57 3S 0.00170 -0.00500 0.00169 -0.00429 -0.00059 58 3PX 0.00252 -0.00099 -0.00424 -0.00263 -0.00033 59 3PY -0.01192 0.01148 -0.00393 -0.01234 0.00438 60 3PZ 0.00292 0.00141 -0.00086 0.00049 0.00222 61 4S 0.00311 -0.00692 0.00196 -0.00139 -0.00179 62 4PX 0.00069 0.00016 -0.00249 -0.00258 0.00105 63 4PY -0.00402 0.00063 -0.00061 -0.00732 0.00146 64 4PZ 0.00281 -0.00014 -0.00083 0.00148 0.00105 65 5XX 0.00030 -0.00089 0.00031 -0.00031 0.00010 66 5YY -0.00080 0.00214 -0.00070 0.00055 0.00006 67 5ZZ 0.00025 -0.00061 0.00030 -0.00014 -0.00012 68 5XY 0.00025 -0.00042 0.00010 0.00024 -0.00031 69 5XZ 0.00012 0.00001 -0.00009 0.00032 -0.00009 70 5YZ -0.00045 0.00051 0.00009 -0.00036 -0.00004 71 6 Cl 1S -0.00001 -0.00024 0.00024 -0.00042 0.00026 72 2S 0.00009 0.00097 -0.00114 0.00173 -0.00104 73 2PX 0.00060 0.00200 -0.00246 0.00032 -0.00040 74 2PY 0.00138 0.00314 -0.00321 0.00162 0.00201 75 2PZ -0.00076 -0.00167 0.00291 -0.00209 -0.00223 76 3S -0.00097 -0.00328 0.00219 -0.00356 0.00200 77 3PX -0.00258 -0.00561 0.00617 -0.00065 0.00100 78 3PY -0.00429 -0.00916 0.00787 -0.00352 -0.00600 79 3PZ 0.00248 0.00563 -0.00774 0.00544 0.00640 80 4S -0.00107 0.00011 -0.00084 -0.00197 0.00353 81 4PX -0.00024 -0.00473 0.00315 -0.00057 0.00116 82 4PY -0.00281 -0.00577 0.00453 -0.00381 -0.00228 83 4PZ 0.00184 0.00192 -0.00243 0.00339 0.00084 84 5XX -0.00017 0.00036 -0.00023 -0.00004 0.00024 85 5YY 0.00014 0.00008 -0.00025 0.00018 0.00017 86 5ZZ 0.00004 -0.00030 0.00061 0.00006 -0.00073 87 5XY -0.00005 0.00016 -0.00001 0.00018 -0.00017 88 5XZ 0.00050 -0.00069 -0.00016 -0.00024 0.00033 89 5YZ -0.00018 -0.00021 0.00001 -0.00088 0.00065 90 7 O 1S 0.00023 0.00050 0.00054 0.00121 -0.00007 91 2S -0.00031 -0.00069 -0.00099 -0.00273 0.00031 92 2PX 0.00394 -0.00347 -0.00202 -0.00461 0.00062 93 2PY 0.00470 -0.00438 -0.00347 -0.00009 0.00023 94 2PZ -0.00252 0.00116 0.00209 -0.00100 -0.00066 95 3S -0.00180 -0.00112 -0.00031 -0.00468 -0.00035 96 3PX 0.00217 -0.00226 -0.00133 -0.00311 0.00028 97 3PY 0.00333 -0.00283 -0.00261 -0.00068 0.00034 98 3PZ -0.00184 0.00081 0.00164 -0.00056 -0.00027 99 4XX 0.00020 -0.00001 -0.00013 0.00042 0.00000 100 4YY -0.00012 0.00020 0.00014 0.00002 0.00002 101 4ZZ 0.00009 -0.00001 -0.00011 -0.00001 0.00006 102 4XY -0.00034 0.00031 0.00014 0.00015 -0.00007 103 4XZ -0.00006 0.00007 0.00000 0.00021 -0.00006 104 4YZ -0.00014 0.00013 0.00010 -0.00003 0.00003 105 8 H 1S -0.00049 0.00064 -0.00008 0.00238 -0.00012 106 2S 0.00115 -0.00085 -0.00016 0.00215 -0.00008 107 9 O 1S -0.00012 -0.00018 0.00055 -0.00039 0.00021 108 2S -0.00006 0.00076 -0.00080 0.00038 -0.00065 109 2PX -0.00490 0.00421 0.00190 -0.00303 -0.00160 110 2PY 0.00061 0.00114 -0.00022 0.00025 -0.00084 111 2PZ -0.00156 0.00037 0.00178 -0.00113 0.00073 112 3S 0.00326 -0.00034 -0.00332 0.00356 -0.00037 113 3PX -0.00322 0.00364 0.00078 -0.00133 -0.00114 114 3PY 0.00153 0.00014 -0.00068 0.00109 -0.00033 115 3PZ -0.00147 0.00027 0.00157 -0.00091 0.00017 116 4XX -0.00010 -0.00003 0.00009 -0.00021 0.00003 117 4YY -0.00008 0.00006 0.00011 -0.00013 -0.00005 118 4ZZ -0.00027 0.00006 0.00020 -0.00026 0.00004 119 4XY 0.00000 0.00002 0.00003 -0.00010 0.00000 120 4XZ -0.00010 0.00012 0.00004 -0.00010 -0.00006 121 4YZ 0.00004 0.00002 0.00002 0.00004 -0.00003 122 10 H 1S -0.00047 0.00011 0.00060 -0.00034 0.00049 123 2S -0.00036 0.00050 0.00046 0.00008 0.00033 51 52 53 54 55 51 5YZ 0.00149 52 5 Cl 1S 0.00016 2.16089 53 2S -0.00073 -0.61845 2.39083 54 2PX -0.00061 -0.00256 0.01243 2.11466 55 2PY -0.00228 0.00407 -0.01931 0.02513 2.08989 56 2PZ 0.00134 0.00142 -0.00693 0.00949 -0.01515 57 3S 0.00188 0.05098 -0.45730 -0.02403 0.03963 58 3PX 0.00113 0.00662 -0.03231 -0.32914 -0.06648 59 3PY 0.00646 -0.01048 0.04993 -0.06613 -0.26373 60 3PZ -0.00383 -0.00362 0.01770 -0.02491 0.03979 61 4S -0.00002 0.06817 -0.28704 -0.04462 0.06678 62 4PX 0.00203 0.00233 -0.01212 -0.19989 -0.05723 63 4PY 0.00348 -0.00359 0.01825 -0.05910 -0.14468 64 4PZ -0.00153 -0.00130 0.00679 -0.02180 0.03551 65 5XX 0.00031 0.02294 -0.02681 0.00579 0.00259 66 5YY -0.00014 0.02373 -0.03033 0.00204 -0.01451 67 5ZZ -0.00024 0.02269 -0.02573 -0.00266 0.00454 68 5XY -0.00044 -0.00100 0.00441 -0.01068 0.01048 69 5XZ 0.00002 -0.00032 0.00142 -0.00394 0.00195 70 5YZ -0.00041 0.00053 -0.00237 0.00232 -0.00634 71 6 Cl 1S 0.00045 -0.00011 0.00057 -0.00042 0.00021 72 2S -0.00183 0.00058 -0.00268 0.00177 -0.00104 73 2PX 0.00146 0.00145 -0.00606 0.00144 -0.00895 74 2PY 0.00093 -0.00199 0.00829 -0.00881 0.00564 75 2PZ -0.00299 -0.00116 0.00494 -0.00581 0.00582 76 3S 0.00393 -0.00081 0.00395 -0.00411 0.00167 77 3PX -0.00438 -0.00378 0.01540 -0.00348 0.02353 78 3PY -0.00303 0.00519 -0.02089 0.02343 -0.01455 79 3PZ 0.00832 0.00296 -0.01206 0.01592 -0.01438 80 4S 0.00561 -0.00090 0.00206 -0.00318 -0.00633 81 4PX -0.00072 -0.00210 0.00818 -0.00252 0.01875 82 4PY -0.00046 0.00346 -0.01341 0.02037 -0.01588 83 4PZ 0.00068 0.00124 -0.00395 0.00815 -0.00224 84 5XX 0.00025 0.00026 -0.00110 -0.00041 -0.00158 85 5YY 0.00025 0.00042 -0.00178 0.00148 0.00038 86 5ZZ -0.00093 -0.00063 0.00260 -0.00144 0.00020 87 5XY -0.00025 -0.00004 0.00027 0.00041 0.00033 88 5XZ 0.00091 0.00024 -0.00093 -0.00175 0.00174 89 5YZ 0.00068 -0.00023 0.00085 0.00248 -0.00199 90 7 O 1S 0.00007 -0.00009 0.00056 -0.00461 0.00296 91 2S -0.00004 0.00027 -0.00129 0.00517 -0.00656 92 2PX -0.00027 0.00144 -0.00619 0.01484 -0.01085 93 2PY 0.00065 -0.00076 0.00343 -0.00916 0.00932 94 2PZ 0.00056 -0.00056 0.00173 -0.00228 0.00143 95 3S -0.00116 -0.00053 0.00091 0.04497 -0.01181 96 3PX -0.00028 0.00110 -0.00470 0.01604 -0.01036 97 3PY 0.00053 -0.00008 0.00082 -0.01548 0.00344 98 3PZ 0.00046 -0.00014 0.00028 -0.00247 0.00138 99 4XX 0.00014 -0.00008 0.00037 -0.00368 0.00137 100 4YY 0.00002 0.00003 -0.00005 -0.00086 0.00038 101 4ZZ -0.00003 0.00002 -0.00004 -0.00205 0.00021 102 4XY -0.00009 0.00002 -0.00010 0.00035 -0.00023 103 4XZ -0.00003 -0.00005 0.00020 -0.00070 0.00061 104 4YZ -0.00009 0.00000 0.00001 0.00065 -0.00042 105 8 H 1S 0.00023 -0.00041 0.00196 -0.00885 0.00523 106 2S 0.00071 -0.00024 0.00113 -0.01062 0.00794 107 9 O 1S 0.00015 0.00022 -0.00052 0.00292 0.00100 108 2S -0.00053 -0.00002 -0.00009 -0.00584 -0.00440 109 2PX -0.00400 -0.00151 0.00408 -0.01519 -0.00710 110 2PY -0.00091 0.00142 -0.00332 0.00927 0.00493 111 2PZ -0.00086 0.00010 0.00017 0.00208 -0.00097 112 3S 0.00039 -0.00124 0.00242 -0.01215 0.00065 113 3PX -0.00308 -0.00118 0.00274 -0.01225 -0.00614 114 3PY -0.00020 0.00107 -0.00275 0.01008 0.00658 115 3PZ -0.00115 -0.00026 0.00130 0.00332 0.00061 116 4XX 0.00004 0.00011 -0.00035 0.00037 -0.00036 117 4YY -0.00004 0.00032 -0.00089 0.00175 -0.00012 118 4ZZ -0.00011 0.00025 -0.00071 0.00071 -0.00084 119 4XY -0.00003 -0.00008 0.00034 -0.00166 -0.00021 120 4XZ -0.00012 -0.00007 0.00024 -0.00047 0.00006 121 4YZ -0.00001 0.00008 -0.00020 0.00060 0.00033 122 10 H 1S -0.00012 0.00029 -0.00068 0.00215 -0.00100 123 2S -0.00013 0.00021 -0.00059 0.00643 0.00283 56 57 58 59 60 56 2PZ 2.12321 57 3S 0.01321 1.24777 58 3PX -0.02517 0.05971 0.99396 59 3PY 0.03991 -0.09850 0.17117 0.82420 60 3PZ -0.35119 -0.03256 0.06469 -0.10300 1.04878 61 4S 0.02754 0.52481 0.10912 -0.16251 -0.06736 62 4PX -0.02183 0.02775 0.47266 0.14726 0.05596 63 4PY 0.03639 -0.04272 0.15230 0.33112 -0.09342 64 4PZ -0.22394 -0.01407 0.05615 -0.09119 0.53413 65 5XX 0.00051 -0.01537 -0.01721 -0.00603 -0.00088 66 5YY -0.00128 -0.00735 -0.00643 0.04182 0.00379 67 5ZZ -0.00199 -0.01791 0.00666 -0.01147 0.00584 68 5XY 0.00208 -0.01033 0.02995 -0.02945 -0.00582 69 5XZ 0.00537 -0.00340 0.01125 -0.00550 -0.01490 70 5YZ -0.00881 0.00544 -0.00636 0.01748 0.02452 71 6 Cl 1S 0.00266 -0.00083 0.00104 -0.00050 -0.00689 72 2S -0.01128 0.00400 -0.00401 0.00222 0.02824 73 2PX -0.01026 0.01601 -0.00413 0.02458 0.02849 74 2PY 0.01137 -0.02201 0.02497 -0.01659 -0.03215 75 2PZ 0.01901 -0.01203 0.01559 -0.01554 -0.05046 76 3S 0.02897 -0.00936 0.01095 -0.00383 -0.07754 77 3PX 0.02833 -0.04294 0.00948 -0.06430 -0.07879 78 3PY -0.03145 0.05962 -0.06614 0.04220 0.08927 79 3PZ -0.05324 0.03153 -0.04248 0.03834 0.14061 80 4S 0.02839 0.00423 0.00252 0.01732 -0.05653 81 4PX 0.02109 -0.02014 0.00821 -0.04848 -0.05252 82 4PY -0.02246 0.03302 -0.05181 0.04159 0.05686 83 4PZ -0.04055 0.00582 -0.01769 0.00514 0.09680 84 5XX -0.00076 0.00136 0.00180 0.00410 0.00073 85 5YY -0.00124 0.00311 -0.00360 -0.00119 0.00206 86 5ZZ 0.00315 -0.00625 0.00385 -0.00107 -0.00859 87 5XY 0.00260 -0.00096 -0.00096 -0.00111 -0.00726 88 5XZ 0.00202 0.00203 0.00437 -0.00479 -0.00589 89 5YZ -0.00429 -0.00149 -0.00737 0.00568 0.01203 90 7 O 1S -0.00072 -0.00069 0.01216 -0.00782 0.00220 91 2S 0.00010 -0.00007 -0.01391 0.01742 0.00052 92 2PX 0.00155 0.01500 -0.04062 0.03007 -0.00455 93 2PY -0.00154 -0.00673 0.02335 -0.02513 0.00364 94 2PZ -0.00581 -0.00809 0.00453 -0.00333 0.01633 95 3S 0.01544 0.00177 -0.11874 0.03274 -0.04636 96 3PX 0.00353 0.01251 -0.04130 0.02507 -0.01032 97 3PY -0.00364 -0.00320 0.04019 -0.01057 0.01175 98 3PZ -0.01030 -0.00453 0.00693 -0.00436 0.02778 99 4XX -0.00051 -0.00164 0.00946 -0.00361 0.00197 100 4YY -0.00053 -0.00035 0.00214 -0.00060 0.00175 101 4ZZ -0.00014 -0.00054 0.00501 -0.00019 0.00106 102 4XY -0.00005 0.00008 -0.00107 0.00099 0.00025 103 4XZ 0.00006 -0.00037 0.00180 -0.00141 -0.00021 104 4YZ 0.00034 0.00033 -0.00172 0.00113 -0.00106 105 8 H 1S -0.00010 -0.00438 0.02464 -0.01493 0.00032 106 2S -0.00220 0.00026 0.02680 -0.01996 0.00551 107 9 O 1S 0.00021 0.00235 -0.00696 -0.00277 -0.00068 108 2S 0.00169 -0.00388 0.01918 0.01264 -0.00476 109 2PX 0.00166 -0.02326 0.04362 0.02049 -0.00513 110 2PY 0.00334 0.02305 -0.02853 -0.01483 -0.00855 111 2PZ 0.00127 0.00214 -0.00591 0.00160 -0.00362 112 3S -0.01121 -0.00787 0.01958 -0.00420 0.02973 113 3PX -0.00232 -0.01597 0.02973 0.01387 0.00676 114 3PY -0.00096 0.01647 -0.02924 -0.01731 0.00135 115 3PZ 0.00375 0.00035 -0.01137 -0.00001 -0.00812 116 4XX 0.00033 -0.00056 0.00140 0.00109 -0.00100 117 4YY 0.00060 0.00187 -0.00176 0.00116 -0.00231 118 4ZZ 0.00082 0.00038 0.00146 0.00265 -0.00232 119 4XY -0.00040 -0.00133 0.00446 0.00037 0.00119 120 4XZ -0.00007 -0.00075 0.00121 0.00023 0.00022 121 4YZ 0.00046 0.00104 -0.00156 -0.00087 -0.00119 122 10 H 1S 0.00017 0.00291 -0.00460 0.00194 -0.00098 123 2S -0.00423 0.00107 -0.01567 -0.00824 0.00993 61 62 63 64 65 61 4S 0.27666 62 4PX 0.02947 0.23882 63 4PY -0.04387 0.09222 0.15160 64 4PZ -0.02019 0.03456 -0.05827 0.27900 65 5XX -0.00498 -0.00793 -0.00283 -0.00021 0.00169 66 5YY -0.01186 0.00102 0.01326 -0.00053 0.00015 67 5ZZ -0.00299 0.00184 -0.00327 0.00331 0.00064 68 5XY 0.00693 0.00926 -0.00698 -0.00025 -0.00053 69 5XZ 0.00297 0.00358 0.00019 -0.00607 -0.00010 70 5YZ -0.00438 -0.00044 0.00394 0.01005 -0.00027 71 6 Cl 1S -0.00072 0.00038 0.00038 -0.00429 0.00002 72 2S 0.00159 -0.00095 -0.00199 0.01674 -0.00008 73 2PX 0.01137 -0.00220 0.01703 0.02012 0.00067 74 2PY -0.02355 0.01984 -0.01577 -0.02232 -0.00135 75 2PZ -0.00363 0.00698 -0.00249 -0.04016 -0.00085 76 3S 0.00477 0.00034 0.00799 -0.03910 -0.00085 77 3PX -0.02122 0.00488 -0.04049 -0.04961 -0.00255 78 3PY 0.04614 -0.04691 0.03577 0.05420 0.00433 79 3PZ 0.00238 -0.01579 0.00380 0.10265 0.00277 80 4S 0.00833 -0.00318 0.01351 -0.02100 -0.00064 81 4PX -0.00714 0.00490 -0.02519 -0.02892 -0.00036 82 4PY 0.01804 -0.02914 0.02445 0.03183 0.00267 83 4PZ -0.00732 -0.00293 -0.00684 0.05797 0.00174 84 5XX 0.00045 0.00072 0.00167 0.00110 -0.00015 85 5YY 0.00189 -0.00223 -0.00048 0.00219 0.00008 86 5ZZ -0.00446 0.00340 -0.00089 -0.00783 0.00000 87 5XY 0.00028 -0.00098 -0.00015 -0.00367 0.00003 88 5XZ 0.00307 0.00227 -0.00020 -0.00131 0.00053 89 5YZ -0.00482 -0.00141 0.00020 0.00501 0.00013 90 7 O 1S -0.00359 0.00749 -0.00446 0.00113 0.00046 91 2S 0.00470 -0.00893 0.00914 0.00002 -0.00124 92 2PX 0.00989 -0.02606 0.01846 -0.00663 -0.00282 93 2PY -0.00428 0.01939 -0.00687 0.00193 0.00106 94 2PZ 0.01809 -0.00610 0.00542 0.01412 -0.00058 95 3S 0.01398 -0.06852 0.01511 -0.02595 -0.00023 96 3PX 0.00497 -0.02298 0.01294 -0.00877 -0.00139 97 3PY -0.00452 0.02628 -0.00086 0.00542 -0.00018 98 3PZ 0.01132 -0.00169 0.00186 0.01837 -0.00074 99 4XX -0.00019 0.00528 -0.00128 0.00171 0.00018 100 4YY -0.00042 0.00105 -0.00041 0.00095 -0.00009 101 4ZZ -0.00114 0.00286 -0.00013 0.00020 -0.00009 102 4XY -0.00054 -0.00065 0.00002 -0.00004 -0.00010 103 4XZ -0.00050 0.00129 -0.00083 0.00000 0.00016 104 4YZ -0.00056 -0.00096 0.00011 -0.00082 -0.00009 105 8 H 1S -0.00732 0.01784 -0.00961 0.00173 0.00165 106 2S -0.00335 0.01906 -0.00932 0.00566 0.00152 107 9 O 1S -0.00625 0.00010 -0.00326 -0.00152 0.00019 108 2S 0.01300 0.00257 0.01043 -0.00054 -0.00033 109 2PX 0.03025 -0.00523 0.02084 -0.00440 0.00302 110 2PY -0.03737 0.00818 -0.01596 -0.01101 -0.00266 111 2PZ -0.01609 -0.00002 -0.00541 -0.00727 -0.00014 112 3S 0.02102 -0.00114 0.00373 0.02022 -0.00069 113 3PX 0.02226 -0.00631 0.01400 0.00192 0.00138 114 3PY -0.02611 0.00137 -0.01515 -0.00326 -0.00180 115 3PZ -0.00912 -0.00529 -0.00364 -0.00798 0.00009 116 4XX 0.00058 0.00055 0.00073 -0.00044 0.00026 117 4YY -0.00159 0.00025 0.00014 -0.00152 -0.00014 118 4ZZ -0.00043 0.00056 0.00110 -0.00162 -0.00013 119 4XY 0.00029 0.00191 0.00060 0.00064 0.00018 120 4XZ 0.00058 0.00000 0.00035 -0.00002 0.00017 121 4YZ -0.00162 0.00021 -0.00089 -0.00088 0.00001 122 10 H 1S -0.00827 -0.00002 -0.00236 -0.00293 -0.00067 123 2S -0.00456 -0.00712 -0.00620 0.00421 -0.00032 66 67 68 69 70 66 5YY 0.00398 67 5ZZ -0.00039 0.00156 68 5XY -0.00225 0.00110 0.00341 69 5XZ -0.00050 0.00005 0.00105 0.00077 70 5YZ 0.00132 -0.00013 -0.00144 -0.00100 0.00176 71 6 Cl 1S -0.00013 0.00020 0.00039 0.00029 -0.00050 72 2S 0.00062 -0.00099 -0.00166 -0.00118 0.00204 73 2PX 0.00232 -0.00248 -0.00014 -0.00047 -0.00106 74 2PY -0.00316 0.00309 0.00144 -0.00175 0.00016 75 2PZ -0.00253 0.00359 0.00247 -0.00210 0.00255 76 3S -0.00234 0.00170 0.00336 0.00232 -0.00443 77 3PX -0.00637 0.00649 0.00017 0.00112 0.00335 78 3PY 0.00912 -0.00757 -0.00308 0.00527 -0.00092 79 3PZ 0.00798 -0.00958 -0.00642 0.00609 -0.00706 80 4S 0.00031 -0.00157 0.00184 0.00372 -0.00563 81 4PX -0.00469 0.00316 0.00017 0.00114 0.00012 82 4PY 0.00579 -0.00434 -0.00358 0.00201 0.00046 83 4PZ 0.00312 -0.00284 -0.00393 0.00057 -0.00011 84 5XX 0.00038 -0.00028 0.00003 0.00026 -0.00021 85 5YY 0.00008 -0.00027 -0.00005 0.00023 -0.00031 86 5ZZ -0.00030 0.00076 -0.00014 -0.00080 0.00095 87 5XY -0.00007 -0.00001 0.00018 0.00015 -0.00019 88 5XZ -0.00056 -0.00029 0.00020 0.00034 -0.00097 89 5YZ 0.00017 0.00001 -0.00079 -0.00064 0.00062 90 7 O 1S -0.00054 0.00008 0.00006 0.00018 -0.00062 91 2S 0.00123 0.00018 0.00055 -0.00042 0.00134 92 2PX 0.00237 0.00106 0.00165 -0.00150 0.00274 93 2PY -0.00077 -0.00041 -0.00137 0.00048 -0.00125 94 2PZ -0.00034 0.00094 -0.00035 0.00200 -0.00061 95 3S 0.00208 -0.00134 -0.00231 -0.00056 0.00242 96 3PX 0.00198 0.00005 -0.00005 -0.00121 0.00198 97 3PY -0.00005 0.00024 0.00021 0.00021 -0.00060 98 3PZ -0.00022 0.00105 -0.00030 0.00130 -0.00010 99 4XX -0.00027 -0.00001 0.00008 0.00014 -0.00032 100 4YY -0.00003 0.00015 0.00020 -0.00002 0.00002 101 4ZZ -0.00002 0.00005 0.00028 -0.00005 0.00000 102 4XY 0.00008 0.00004 -0.00002 -0.00002 0.00007 103 4XZ -0.00010 -0.00009 -0.00005 0.00000 -0.00010 104 4YZ 0.00006 0.00003 0.00009 -0.00004 0.00009 105 8 H 1S -0.00113 -0.00082 -0.00076 0.00024 -0.00130 106 2S -0.00120 -0.00041 -0.00097 0.00043 -0.00154 107 9 O 1S 0.00015 0.00053 -0.00034 -0.00003 -0.00012 108 2S 0.00019 -0.00107 0.00087 0.00028 0.00017 109 2PX -0.00526 -0.00201 0.00748 0.00135 0.00035 110 2PY 0.00445 0.00300 -0.00116 -0.00062 0.00050 111 2PZ 0.00009 0.00142 0.00166 0.00040 -0.00023 112 3S -0.00085 -0.00112 0.00047 -0.00079 0.00089 113 3PX -0.00358 -0.00110 0.00593 0.00065 0.00066 114 3PY 0.00288 0.00227 -0.00144 -0.00065 0.00036 115 3PZ -0.00018 0.00083 0.00121 0.00043 -0.00004 116 4XX -0.00012 -0.00018 -0.00003 0.00006 -0.00008 117 4YY 0.00032 0.00013 -0.00011 0.00001 0.00003 118 4ZZ 0.00011 0.00009 0.00018 0.00011 -0.00001 119 4XY -0.00021 -0.00003 0.00023 0.00007 -0.00005 120 4XZ -0.00020 -0.00007 0.00022 -0.00003 0.00002 121 4YZ 0.00013 0.00008 -0.00007 -0.00004 -0.00004 122 10 H 1S 0.00059 0.00090 0.00045 0.00012 -0.00009 123 2S -0.00010 0.00089 0.00016 -0.00001 -0.00004 71 72 73 74 75 71 6 Cl 1S 2.16088 72 2S -0.61845 2.39102 73 2PX 0.00035 -0.00225 2.12722 74 2PY 0.00002 -0.00077 -0.00146 2.12957 75 2PZ -0.00490 0.02329 0.00829 0.00274 2.07100 76 3S 0.05074 -0.45654 0.00198 -0.00164 -0.04774 77 3PX -0.00080 0.00515 -0.36182 0.00409 -0.02158 78 3PY 0.00000 0.00163 0.00419 -0.36820 -0.00720 79 3PZ 0.01261 -0.06019 -0.02197 -0.00698 -0.21409 80 4S 0.06880 -0.28983 0.01604 0.00996 -0.07928 81 4PX -0.00056 0.00338 -0.23413 0.00166 -0.01958 82 4PY -0.00027 0.00192 0.00073 -0.23808 -0.00592 83 4PZ 0.00402 -0.02068 -0.02067 -0.00922 -0.10234 84 5XX 0.02258 -0.02530 -0.00020 -0.00010 -0.00624 85 5YY 0.02235 -0.02420 0.00068 0.00008 -0.00715 86 5ZZ 0.02438 -0.03317 -0.00200 -0.00122 0.02291 87 5XY 0.00018 -0.00082 0.00073 0.00018 0.00024 88 5XZ -0.00028 0.00125 0.00892 0.00038 -0.00349 89 5YZ -0.00009 0.00037 0.00036 0.00851 -0.00084 90 7 O 1S 0.00026 -0.00056 0.00322 -0.00233 0.00087 91 2S -0.00030 0.00082 -0.00357 0.00609 -0.00089 92 2PX 0.00014 -0.00011 0.00232 0.00332 -0.00046 93 2PY 0.00038 -0.00170 0.00492 0.00031 0.00550 94 2PZ -0.00136 0.00299 -0.01270 0.00764 0.00301 95 3S -0.00079 -0.00004 -0.02788 0.00529 -0.00408 96 3PX -0.00037 0.00149 0.00133 0.00161 -0.00330 97 3PY 0.00027 -0.00052 0.01296 0.00084 0.00578 98 3PZ -0.00148 0.00380 -0.01136 0.00805 0.00145 99 4XX 0.00010 -0.00014 0.00104 -0.00010 -0.00017 100 4YY 0.00011 -0.00024 0.00007 0.00047 0.00011 101 4ZZ 0.00026 -0.00076 0.00360 -0.00101 0.00139 102 4XY 0.00014 -0.00049 0.00061 -0.00020 0.00089 103 4XZ -0.00003 0.00005 0.00037 -0.00065 -0.00003 104 4YZ 0.00007 -0.00016 0.00012 -0.00021 0.00005 105 8 H 1S -0.00001 0.00040 0.00229 -0.00354 -0.00206 106 2S -0.00020 0.00127 -0.00005 -0.00510 -0.00482 107 9 O 1S 0.00004 -0.00023 0.00273 0.00095 0.00199 108 2S -0.00011 0.00077 -0.00228 -0.00432 -0.00326 109 2PX -0.00034 -0.00042 -0.00144 -0.00870 -0.00085 110 2PY -0.00034 0.00173 -0.00404 0.00105 -0.00666 111 2PZ -0.00172 0.00515 -0.01992 -0.01274 -0.00085 112 3S 0.00065 -0.00265 -0.02997 0.00352 -0.01090 113 3PX -0.00057 0.00033 0.00146 -0.00319 0.00055 114 3PY -0.00024 0.00053 -0.01042 0.00363 -0.00575 115 3PZ -0.00091 0.00264 -0.01944 -0.01362 -0.00176 116 4XX -0.00008 0.00041 0.00160 -0.00031 0.00012 117 4YY 0.00001 0.00008 0.00085 -0.00033 0.00047 118 4ZZ -0.00008 0.00030 0.00096 -0.00129 0.00144 119 4XY -0.00014 0.00039 -0.00066 -0.00013 -0.00070 120 4XZ -0.00010 0.00024 0.00038 0.00019 -0.00024 121 4YZ -0.00008 0.00026 -0.00082 -0.00035 -0.00066 122 10 H 1S -0.00039 0.00052 0.00055 -0.00140 0.00325 123 2S -0.00093 0.00197 0.01492 0.00905 0.00621 76 77 78 79 80 76 3S 1.24488 77 3PX -0.00464 1.07702 78 3PY 0.00435 -0.01122 1.09407 79 3PZ 0.11829 0.05648 0.01796 0.69652 80 4S 0.52738 -0.03632 -0.02291 0.19344 0.28245 81 4PX -0.00207 0.55882 -0.00564 0.05003 -0.01615 82 4PY 0.00033 -0.00325 0.57046 0.01503 -0.01034 83 4PZ 0.05095 0.05097 0.02264 0.22166 0.04771 84 5XX -0.01901 0.00057 0.00013 0.01624 -0.00120 85 5YY -0.02109 -0.00221 -0.00036 0.01838 -0.00249 86 5ZZ -0.00062 0.00551 0.00333 -0.06539 -0.01628 87 5XY 0.00167 -0.00180 -0.00049 -0.00067 0.00062 88 5XZ -0.00292 -0.02485 -0.00092 0.00940 0.00281 89 5YZ -0.00113 -0.00082 -0.02393 0.00236 0.00083 90 7 O 1S 0.00321 -0.00819 0.00599 -0.00232 -0.00509 91 2S -0.00579 0.01226 -0.01826 0.00271 0.00979 92 2PX 0.00242 -0.00587 -0.00917 0.00227 -0.01178 93 2PY 0.00414 -0.01266 -0.00128 -0.01371 -0.00653 94 2PZ -0.02391 0.03664 -0.02402 -0.00854 0.05183 95 3S -0.01076 0.06379 -0.00862 0.01437 0.02189 96 3PX 0.00072 -0.00739 -0.00037 0.00504 -0.01142 97 3PY 0.00321 -0.03040 -0.00428 -0.01665 -0.00609 98 3PZ -0.01792 0.02790 -0.01992 -0.00641 0.03638 99 4XX -0.00030 -0.00043 -0.00141 0.00081 -0.00018 100 4YY -0.00017 0.00142 -0.00271 0.00062 0.00036 101 4ZZ 0.00251 -0.00779 0.00123 -0.00353 -0.00220 102 4XY 0.00074 -0.00095 0.00003 -0.00168 0.00087 103 4XZ 0.00028 -0.00117 0.00198 -0.00001 -0.00113 104 4YZ 0.00085 -0.00019 0.00057 -0.00031 -0.00090 105 8 H 1S 0.00258 -0.00723 0.01067 0.00455 -0.00829 106 2S -0.00013 -0.00065 0.01401 0.01184 -0.00851 107 9 O 1S -0.00013 -0.00689 -0.00221 -0.00509 0.00328 108 2S 0.00073 0.00625 0.01179 0.00904 -0.00413 109 2PX -0.00866 0.00631 0.02581 0.00509 0.01545 110 2PY -0.00331 0.01093 -0.00320 0.01602 0.00697 111 2PZ -0.02367 0.05420 0.03537 0.00319 0.03249 112 3S 0.00509 0.07537 -0.01125 0.03123 -0.02376 113 3PX -0.00595 -0.00689 0.00764 -0.00124 0.01099 114 3PY -0.00176 0.02369 -0.01183 0.01661 0.00527 115 3PZ -0.01492 0.05350 0.03642 0.00377 0.01809 116 4XX -0.00015 -0.00407 0.00129 0.00013 0.00010 117 4YY 0.00040 -0.00230 0.00127 0.00008 0.00063 118 4ZZ -0.00081 -0.00195 0.00389 -0.00341 0.00295 119 4XY -0.00089 0.00103 0.00002 0.00145 0.00033 120 4XZ -0.00057 -0.00141 -0.00075 0.00035 -0.00004 121 4YZ -0.00116 0.00210 0.00094 0.00209 0.00082 122 10 H 1S -0.00781 0.00056 0.00567 -0.00836 0.01865 123 2S -0.00358 -0.04752 -0.02850 -0.01552 0.01596 81 82 83 84 85 81 4PX 0.29550 82 4PY -0.00143 0.30116 83 4PZ 0.03416 0.01282 0.08740 84 5XX 0.00051 0.00031 0.00350 0.00152 85 5YY -0.00051 -0.00005 0.00477 0.00148 0.00165 86 5ZZ 0.00158 0.00113 -0.01730 -0.00143 -0.00161 87 5XY -0.00108 -0.00063 -0.00029 -0.00004 -0.00003 88 5XZ -0.01109 -0.00042 0.00156 0.00025 0.00039 89 5YZ -0.00041 -0.01136 0.00019 0.00010 0.00007 90 7 O 1S -0.00058 0.00072 0.00335 -0.00026 0.00006 91 2S -0.00073 -0.00529 -0.00710 0.00077 -0.00007 92 2PX -0.00882 -0.00422 0.00506 0.00105 0.00154 93 2PY -0.01011 0.00432 -0.00138 -0.00232 0.00001 94 2PZ 0.00716 -0.00110 -0.03678 0.00247 -0.00095 95 3S 0.01760 0.00439 -0.01223 0.00161 0.00100 96 3PX -0.00706 0.00052 0.00685 0.00043 0.00119 97 3PY -0.01831 0.00056 -0.00328 -0.00146 -0.00027 98 3PZ 0.00647 -0.00207 -0.02629 0.00180 -0.00060 99 4XX 0.00055 -0.00089 0.00083 -0.00014 -0.00010 100 4YY 0.00106 -0.00162 0.00017 0.00012 -0.00005 101 4ZZ -0.00368 0.00000 0.00004 -0.00019 -0.00007 102 4XY -0.00063 -0.00005 -0.00116 0.00001 -0.00005 103 4XZ -0.00012 0.00075 0.00089 -0.00015 -0.00007 104 4YZ 0.00013 -0.00013 0.00035 0.00003 0.00004 105 8 H 1S 0.00210 0.00311 0.00886 -0.00128 -0.00051 106 2S 0.00691 0.00604 0.01276 -0.00104 -0.00015 107 9 O 1S -0.00321 -0.00001 -0.00426 0.00024 -0.00009 108 2S 0.00116 0.00354 0.00684 -0.00055 -0.00006 109 2PX -0.01625 0.00382 -0.01666 0.00184 0.00016 110 2PY 0.00569 0.00374 0.00462 0.00094 -0.00035 111 2PZ 0.01735 0.01611 -0.02483 0.00232 -0.00142 112 3S 0.04180 -0.01025 0.02953 -0.00157 0.00117 113 3PX -0.01874 -0.00396 -0.01491 0.00133 0.00024 114 3PY 0.01313 -0.00208 0.00570 0.00051 0.00001 115 3PZ 0.02036 0.01718 -0.01396 0.00155 -0.00069 116 4XX -0.00212 0.00064 -0.00006 -0.00001 -0.00002 117 4YY -0.00108 0.00105 -0.00013 0.00007 -0.00003 118 4ZZ -0.00212 0.00193 -0.00368 0.00013 -0.00018 119 4XY 0.00018 -0.00026 0.00015 0.00006 -0.00001 120 4XZ -0.00119 -0.00079 -0.00008 0.00002 -0.00003 121 4YZ 0.00109 0.00055 0.00039 0.00008 -0.00006 122 10 H 1S -0.00490 0.00245 -0.01696 0.00082 -0.00092 123 2S -0.02833 -0.01404 -0.01783 0.00048 -0.00038 86 87 88 89 90 86 5ZZ 0.00802 87 5XY 0.00002 0.00017 88 5XZ -0.00104 -0.00002 0.00164 89 5YZ -0.00038 -0.00019 0.00006 0.00134 90 7 O 1S 0.00158 0.00058 0.00032 0.00000 2.07506 91 2S -0.00300 -0.00120 -0.00048 0.00020 -0.17641 92 2PX -0.00227 -0.00091 -0.00185 0.00010 -0.01392 93 2PY 0.00188 0.00042 -0.00053 -0.00023 -0.02845 94 2PZ -0.00460 -0.00363 0.00287 -0.00246 -0.02960 95 3S -0.00719 -0.00167 -0.00310 -0.00044 -0.24295 96 3PX -0.00145 -0.00036 -0.00157 0.00017 -0.01187 97 3PY 0.00188 0.00028 0.00015 0.00003 -0.01924 98 3PZ -0.00338 -0.00269 0.00156 -0.00149 -0.02240 99 4XX 0.00029 0.00000 0.00038 -0.00007 -0.02003 100 4YY 0.00003 -0.00006 0.00014 0.00005 -0.01317 101 4ZZ 0.00048 0.00022 -0.00012 0.00014 -0.01217 102 4XY 0.00005 0.00004 -0.00014 0.00004 0.00431 103 4XZ 0.00027 0.00010 0.00008 0.00000 -0.00318 104 4YZ 0.00002 0.00011 -0.00023 0.00008 0.00118 105 8 H 1S 0.00213 0.00109 0.00070 0.00034 -0.03276 106 2S 0.00199 0.00042 0.00152 -0.00046 0.01404 107 9 O 1S 0.00031 0.00013 0.00044 0.00025 0.00024 108 2S -0.00075 -0.00008 -0.00076 -0.00081 0.00022 109 2PX -0.00726 0.00264 -0.00172 0.00162 -0.01074 110 2PY 0.00052 0.00026 0.00065 -0.00035 0.01544 111 2PZ -0.00489 0.00316 0.00079 0.00178 0.00424 112 3S -0.00007 -0.00146 -0.00295 -0.00031 -0.00989 113 3PX -0.00555 0.00200 -0.00178 0.00159 -0.00914 114 3PY 0.00005 -0.00002 0.00019 0.00003 0.00628 115 3PZ -0.00326 0.00215 -0.00055 0.00074 0.00461 116 4XX -0.00003 0.00004 0.00020 0.00003 0.00000 117 4YY 0.00007 -0.00002 0.00008 -0.00011 0.00014 118 4ZZ -0.00024 0.00025 0.00000 0.00002 0.00038 119 4XY -0.00021 0.00007 0.00010 0.00008 -0.00029 120 4XZ -0.00014 0.00011 0.00009 0.00013 -0.00015 121 4YZ -0.00009 0.00009 0.00023 0.00003 0.00058 122 10 H 1S -0.00185 0.00142 0.00062 0.00085 0.00289 123 2S -0.00149 0.00065 0.00086 0.00098 -0.00076 91 92 93 94 95 91 2S 0.50280 92 2PX 0.02595 0.60674 93 2PY 0.05348 0.10174 0.66875 94 2PZ 0.04608 -0.06019 -0.05511 0.75407 95 3S 0.57757 0.09976 0.15951 0.21860 0.77321 96 3PX 0.02641 0.35505 0.09877 -0.07285 0.07472 97 3PY 0.03797 0.11452 0.43588 -0.06422 0.09319 98 3PZ 0.03854 -0.06831 -0.05703 0.52344 0.14930 99 4XX 0.00884 -0.02478 0.00414 -0.00132 0.00543 100 4YY -0.00623 -0.00082 -0.03251 0.00487 -0.01303 101 4ZZ -0.00783 0.00299 0.00811 -0.03991 -0.01786 102 4XY -0.00931 -0.02123 -0.01338 0.00334 -0.01356 103 4XZ 0.00743 -0.02447 -0.00019 -0.01471 0.00194 104 4YZ -0.00219 -0.00047 -0.01934 -0.02083 -0.01057 105 8 H 1S 0.07938 -0.27221 0.00292 -0.16204 0.01489 106 2S -0.03328 -0.14326 0.01838 -0.07763 -0.07898 107 9 O 1S 0.00085 -0.01088 -0.01498 0.00919 -0.01405 108 2S -0.00307 0.02120 0.03339 -0.01486 0.02871 109 2PX 0.02356 0.00734 -0.02996 -0.03632 0.08748 110 2PY -0.03256 0.03120 0.14901 -0.01403 -0.10662 111 2PZ -0.00551 -0.00678 0.01032 -0.01965 -0.04322 112 3S 0.01913 0.09328 0.09460 -0.09999 0.07690 113 3PX 0.02069 0.02337 -0.02132 -0.05373 0.06400 114 3PY -0.01316 0.03441 0.13243 -0.01247 -0.05683 115 3PZ -0.00744 -0.00855 0.00357 -0.02829 -0.03033 116 4XX -0.00002 -0.00346 -0.00136 0.00121 0.00121 117 4YY -0.00069 0.00078 -0.00397 0.00360 -0.00556 118 4ZZ -0.00069 -0.00198 0.00085 0.00303 -0.00182 119 4XY 0.00069 0.00260 0.00170 -0.00288 0.00100 120 4XZ 0.00072 0.00087 -0.00249 -0.00442 0.00120 121 4YZ -0.00102 -0.00025 0.00259 0.00005 -0.00483 122 10 H 1S -0.00516 -0.00455 0.01546 0.00510 -0.02261 123 2S 0.00148 -0.02614 -0.01286 0.05075 -0.00474 96 97 98 99 100 96 3PX 0.21425 97 3PY 0.09130 0.29357 98 3PZ -0.06716 -0.05816 0.36752 99 4XX -0.01400 0.00107 0.00017 0.00172 100 4YY -0.00295 -0.02012 0.00412 -0.00026 0.00204 101 4ZZ 0.00356 0.00718 -0.02768 0.00016 -0.00031 102 4XY -0.01305 -0.01029 0.00342 0.00045 0.00054 103 4XZ -0.01297 -0.00152 -0.00926 0.00134 -0.00028 104 4YZ -0.00047 -0.01164 -0.01348 -0.00019 0.00090 105 8 H 1S -0.14563 -0.01360 -0.09905 0.01500 -0.00332 106 2S -0.07785 0.00357 -0.04759 0.00740 -0.00154 107 9 O 1S -0.01284 -0.00455 0.00740 0.00037 0.00030 108 2S 0.02562 0.01074 -0.01248 -0.00094 -0.00092 109 2PX 0.00282 -0.02361 -0.04922 -0.00435 0.00004 110 2PY 0.01857 0.13660 -0.01165 -0.00174 0.00430 111 2PZ -0.02436 0.02251 -0.01598 0.00037 -0.00107 112 3S 0.08179 0.04435 -0.07575 -0.00161 -0.00587 113 3PX 0.01301 -0.01546 -0.05424 -0.00370 -0.00076 114 3PY 0.02161 0.11207 -0.00968 -0.00085 0.00079 115 3PZ -0.01636 0.01150 -0.02134 -0.00015 -0.00048 116 4XX -0.00210 -0.00143 0.00049 0.00012 -0.00003 117 4YY -0.00023 -0.00049 0.00295 -0.00019 0.00083 118 4ZZ -0.00257 0.00100 0.00250 0.00002 -0.00020 119 4XY 0.00137 0.00177 -0.00283 -0.00013 0.00013 120 4XZ 0.00035 -0.00125 -0.00420 -0.00011 0.00008 121 4YZ -0.00086 0.00338 -0.00044 0.00005 0.00021 122 10 H 1S -0.01161 0.01576 0.00594 0.00047 -0.00103 123 2S -0.02448 -0.00749 0.04044 0.00073 -0.00002 101 102 103 104 105 101 4ZZ 0.00250 102 4XY -0.00014 0.00117 103 4XZ 0.00066 0.00063 0.00163 104 4YZ 0.00100 0.00029 0.00035 0.00136 105 8 H 1S 0.00774 0.00683 0.01749 0.00430 0.19344 106 2S 0.00440 0.00415 0.00775 0.00121 0.08722 107 9 O 1S 0.00026 0.00093 0.00014 0.00018 0.00187 108 2S -0.00050 -0.00185 -0.00025 -0.00053 -0.00460 109 2PX 0.00158 -0.00164 0.00198 0.00162 -0.00108 110 2PY 0.00310 -0.00024 -0.00102 -0.00287 -0.01480 111 2PZ 0.00424 0.00113 -0.00051 -0.00052 0.00259 112 3S 0.00205 -0.00566 -0.00010 -0.00095 -0.00735 113 3PX 0.00276 -0.00142 0.00123 0.00189 -0.00201 114 3PY 0.00228 -0.00105 -0.00106 -0.00300 -0.01201 115 3PZ 0.00335 0.00089 0.00016 0.00054 0.00616 116 4XX -0.00006 -0.00001 0.00014 0.00001 0.00129 117 4YY -0.00015 0.00014 -0.00016 0.00017 -0.00174 118 4ZZ 0.00017 0.00015 -0.00016 -0.00007 -0.00038 119 4XY 0.00017 -0.00026 0.00000 0.00006 -0.00052 120 4XZ 0.00019 -0.00006 0.00017 0.00009 0.00053 121 4YZ 0.00007 0.00007 0.00005 -0.00020 -0.00003 122 10 H 1S 0.00164 0.00067 -0.00092 -0.00068 -0.00140 123 2S -0.00111 0.00163 -0.00100 -0.00057 -0.00244 106 107 108 109 110 106 2S 0.05641 107 9 O 1S -0.00251 2.07522 108 2S 0.00507 -0.17746 0.50547 109 2PX -0.05356 0.01233 -0.02559 0.73562 110 2PY 0.01530 0.02918 -0.05322 -0.10614 0.67527 111 2PZ -0.01300 0.02814 -0.05395 0.06300 0.03896 112 3S 0.00549 -0.24106 0.57820 -0.05819 -0.17268 113 3PX -0.04190 0.00945 -0.01975 0.51706 -0.10856 114 3PY 0.01076 0.02132 -0.04046 -0.11062 0.43717 115 3PZ -0.00762 0.02059 -0.04338 0.07537 0.03349 116 4XX -0.00006 -0.01329 -0.00633 0.01463 -0.00654 117 4YY 0.00001 -0.01284 -0.00696 -0.00744 0.03371 118 4ZZ -0.00098 -0.01920 0.00704 -0.00300 -0.00488 119 4XY -0.00142 -0.00180 0.00391 0.02407 0.00588 120 4XZ -0.00161 0.00359 -0.00793 0.02606 -0.00221 121 4YZ 0.00043 0.00324 -0.00688 -0.00140 0.02220 122 10 H 1S -0.00196 -0.03219 0.07550 -0.05843 0.00637 123 2S -0.00396 0.01615 -0.03915 -0.04293 -0.01436 111 112 113 114 115 111 2PZ 0.61483 112 3S -0.18338 0.76044 113 3PX 0.07938 -0.03433 0.37154 114 3PY 0.04905 -0.10906 -0.09596 0.29055 115 3PZ 0.35994 -0.12440 0.07227 0.03289 0.21511 116 4XX -0.00434 -0.00735 0.00963 -0.00551 -0.00174 117 4YY -0.00500 -0.01474 -0.00771 0.02086 -0.00227 118 4ZZ 0.04368 -0.00176 0.00068 -0.00139 0.02485 119 4XY 0.00244 0.00161 0.01617 0.00227 0.00279 120 4XZ 0.00584 -0.00975 0.01861 -0.00269 0.00472 121 4YZ 0.02011 -0.01432 -0.00108 0.01511 0.01193 122 10 H 1S 0.31139 0.02066 -0.02157 0.02035 0.17467 123 2S 0.15240 -0.08654 -0.02024 -0.00096 0.08507 116 117 118 119 120 116 4XX 0.00072 117 4YY -0.00007 0.00223 118 4ZZ -0.00034 -0.00058 0.00389 119 4XY 0.00042 0.00020 -0.00010 0.00111 120 4XZ 0.00055 -0.00021 -0.00012 0.00079 0.00115 121 4YZ -0.00030 0.00090 0.00099 0.00020 0.00027 122 10 H 1S -0.00499 -0.00370 0.02612 -0.00103 -0.00188 123 2S -0.00130 -0.00122 0.01271 -0.00217 -0.00103 121 122 123 121 4YZ 0.00149 122 10 H 1S 0.00866 0.19197 123 2S 0.00365 0.08555 0.06068 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.04972 2 2S -0.01381 0.33921 3 2PX 0.00000 0.00000 0.36170 4 2PY 0.00000 0.00000 0.00000 0.32351 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.44232 6 3S -0.03021 0.21581 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06992 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.03675 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08800 10 4XX -0.00109 -0.00545 0.00000 0.00000 0.00000 11 4YY -0.00105 -0.00568 0.00000 0.00000 0.00000 12 4ZZ -0.00135 -0.00132 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00016 -0.00089 0.00000 -0.00032 17 2S -0.00016 0.00542 0.02084 0.00000 0.00750 18 2PX -0.00081 0.01928 0.04267 0.00001 0.02001 19 2PY 0.00000 0.00001 0.00002 0.00135 0.00001 20 2PZ -0.00021 0.00502 0.01661 0.00000 0.00029 21 3S 0.00031 0.00280 0.02303 -0.00012 0.01344 22 3PX -0.00024 0.00972 0.01414 -0.00007 0.01487 23 3PY 0.00000 -0.00003 0.00005 0.00218 0.00000 24 3PZ -0.00029 0.00440 0.00906 -0.00001 -0.00228 25 4XX -0.00006 0.00153 0.00055 0.00000 0.00146 26 4YY 0.00000 -0.00032 -0.00073 0.00000 -0.00013 27 4ZZ 0.00000 -0.00008 -0.00041 0.00000 -0.00021 28 4XY 0.00000 0.00000 0.00000 0.00054 0.00000 29 4XZ -0.00005 0.00123 0.00177 0.00000 -0.00003 30 4YZ 0.00000 0.00000 0.00000 0.00013 0.00000 31 3 H 1S -0.00194 0.03270 0.00282 0.00002 0.09832 32 2S -0.00118 0.01392 0.00054 0.00005 0.05489 33 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 2S 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 3S 0.00000 -0.00003 -0.00012 -0.00002 0.00000 39 3PX 0.00000 -0.00021 -0.00064 -0.00003 -0.00003 40 3PY 0.00000 -0.00006 -0.00020 -0.00001 -0.00001 41 3PZ 0.00000 -0.00001 -0.00002 0.00000 -0.00001 42 4S 0.00002 -0.00029 -0.00045 -0.00029 0.00000 43 4PX 0.00020 -0.00322 -0.00447 -0.00065 -0.00034 44 4PY 0.00003 -0.00047 -0.00104 -0.00004 0.00000 45 4PZ 0.00001 -0.00020 -0.00027 0.00004 -0.00003 46 5XX 0.00000 0.00001 0.00002 0.00000 0.00000 47 5YY 0.00000 0.00000 -0.00001 0.00000 0.00000 48 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 5XY 0.00000 0.00000 0.00001 0.00000 0.00000 50 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S 0.00000 -0.00004 -0.00014 -0.00003 0.00000 58 3PX 0.00000 -0.00025 -0.00068 -0.00003 -0.00002 59 3PY 0.00000 -0.00009 -0.00024 0.00000 0.00000 60 3PZ 0.00000 -0.00001 -0.00001 0.00000 -0.00002 61 4S 0.00003 -0.00046 -0.00029 -0.00019 -0.00001 62 4PX 0.00022 -0.00359 -0.00447 -0.00046 -0.00021 63 4PY 0.00004 -0.00077 -0.00113 0.00000 -0.00002 64 4PZ 0.00001 -0.00011 -0.00018 0.00002 -0.00011 65 5XX 0.00000 0.00001 0.00003 0.00001 0.00000 66 5YY 0.00000 0.00000 -0.00001 0.00000 0.00000 67 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5XY 0.00000 0.00000 0.00002 0.00000 0.00000 69 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S 0.00000 -0.00003 -0.00004 0.00000 -0.00011 77 3PX 0.00000 -0.00008 -0.00005 0.00000 -0.00016 78 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PZ 0.00000 -0.00019 -0.00031 0.00000 -0.00067 80 4S 0.00000 0.00006 -0.00009 0.00002 -0.00134 81 4PX 0.00006 -0.00127 -0.00006 0.00001 -0.00179 82 4PY 0.00000 -0.00001 0.00000 -0.00014 -0.00003 83 4PZ 0.00008 -0.00167 -0.00201 0.00003 -0.00534 84 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 85 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 87 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 5XZ 0.00000 0.00000 0.00001 0.00000 0.00003 89 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 7 O 1S 0.00000 -0.00004 -0.00016 -0.00051 -0.00007 91 2S -0.00003 0.00127 0.00302 0.00994 0.00159 92 2PX -0.00008 0.00383 0.00032 0.01419 0.00135 93 2PY -0.00030 0.01480 0.01609 0.02858 0.00620 94 2PZ -0.00003 0.00178 0.00188 0.00707 -0.00055 95 3S 0.00119 -0.01583 0.00279 0.00591 0.00019 96 3PX -0.00042 0.00456 -0.00306 0.01600 0.00164 97 3PY -0.00280 0.02831 0.01920 0.02284 0.00730 98 3PZ -0.00025 0.00360 0.00264 0.00944 -0.00591 99 4XX 0.00000 -0.00021 -0.00016 -0.00088 0.00016 100 4YY -0.00020 0.00294 0.00209 0.00170 0.00102 101 4ZZ -0.00001 0.00022 0.00013 0.00050 0.00003 102 4XY -0.00007 0.00070 -0.00003 0.00050 0.00023 103 4XZ -0.00002 0.00018 0.00000 0.00034 0.00014 104 4YZ -0.00008 0.00086 0.00075 0.00123 0.00020 105 8 H 1S 0.00000 -0.00038 -0.00067 -0.00082 0.00000 106 2S 0.00014 -0.00147 -0.00497 -0.00292 -0.00003 107 9 O 1S 0.00000 -0.00005 -0.00022 -0.00052 -0.00005 108 2S -0.00002 0.00132 0.00441 0.01000 0.00085 109 2PX -0.00012 0.00577 0.00161 0.02061 0.00133 110 2PY -0.00030 0.01405 0.02117 0.02638 0.00279 111 2PZ -0.00001 0.00056 0.00097 0.00178 -0.00006 112 3S 0.00133 -0.01403 0.00275 0.00598 0.00327 113 3PX -0.00098 0.00972 -0.00265 0.02424 0.00152 114 3PY -0.00285 0.02664 0.02510 0.01991 0.00340 115 3PZ 0.00005 0.00006 0.00062 0.00117 -0.00180 116 4XX -0.00003 0.00050 -0.00016 0.00077 -0.00001 117 4YY -0.00020 0.00277 0.00296 0.00147 0.00018 118 4ZZ 0.00000 -0.00027 -0.00029 -0.00061 0.00007 119 4XY -0.00017 0.00174 0.00010 0.00199 0.00024 120 4XZ 0.00000 -0.00005 -0.00002 -0.00029 0.00056 121 4YZ 0.00000 -0.00007 -0.00025 -0.00032 0.00108 122 10 H 1S 0.00000 -0.00039 -0.00040 -0.00081 -0.00066 123 2S 0.00009 -0.00167 -0.00167 -0.00303 -0.00578 6 7 8 9 10 6 3S 0.32462 7 3PX 0.00000 0.07180 8 3PY 0.00000 0.00000 0.05014 9 3PZ 0.00000 0.00000 0.00000 0.08336 10 4XX -0.00467 0.00000 0.00000 0.00000 0.00277 11 4YY -0.00948 0.00000 0.00000 0.00000 -0.00053 12 4ZZ 0.00572 0.00000 0.00000 0.00000 -0.00014 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00066 0.00005 0.00000 -0.00020 -0.00008 17 2S -0.00123 0.00497 0.00001 0.00395 0.00226 18 2PX 0.01760 0.00976 0.00002 0.00794 0.00163 19 2PY 0.00001 0.00002 0.00052 0.00001 0.00000 20 2PZ 0.00329 0.00646 0.00002 -0.00206 0.00150 21 3S -0.04344 -0.01757 -0.00008 -0.00002 0.00624 22 3PX -0.01625 0.00074 -0.00002 0.00132 0.00171 23 3PY -0.00001 0.00002 -0.00672 0.00000 0.00001 24 3PZ -0.00125 -0.00001 0.00001 -0.00539 0.00187 25 4XX 0.00302 0.00068 0.00000 0.00144 -0.00002 26 4YY -0.00204 -0.00115 0.00000 -0.00075 -0.00001 27 4ZZ -0.00002 -0.00033 0.00000 -0.00041 -0.00008 28 4XY 0.00000 0.00000 0.00032 0.00000 0.00000 29 4XZ 0.00082 0.00041 0.00000 0.00016 0.00002 30 4YZ 0.00000 0.00000 0.00030 0.00000 0.00000 31 3 H 1S 0.05646 0.00276 0.00001 0.04272 -0.00112 32 2S 0.05167 0.00150 0.00006 0.02713 -0.00246 33 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 2S 0.00004 0.00013 0.00004 0.00000 0.00000 35 2PX 0.00015 0.00012 -0.00006 0.00002 0.00000 36 2PY 0.00001 0.00005 0.00001 -0.00001 0.00000 37 2PZ 0.00001 0.00001 -0.00002 0.00001 0.00000 38 3S -0.00073 -0.00143 -0.00024 -0.00001 0.00000 39 3PX -0.00789 -0.00411 0.00292 -0.00095 0.00001 40 3PY -0.00003 -0.00144 -0.00004 0.00030 0.00001 41 3PZ -0.00054 -0.00040 0.00068 -0.00068 0.00000 42 4S -0.00068 0.00089 0.00060 -0.00001 -0.00020 43 4PX -0.02090 -0.00524 0.00513 -0.00163 -0.00018 44 4PY 0.00103 -0.00100 0.00001 0.00051 -0.00013 45 4PZ -0.00155 -0.00085 0.00112 -0.00159 0.00000 46 5XX -0.00002 0.00016 0.00014 -0.00001 0.00000 47 5YY -0.00007 -0.00024 -0.00001 0.00001 0.00000 48 5ZZ 0.00005 0.00001 -0.00005 0.00000 0.00000 49 5XY -0.00011 -0.00004 0.00002 -0.00001 0.00000 50 5XZ 0.00001 0.00001 0.00001 -0.00001 0.00000 51 5YZ 0.00000 0.00001 0.00000 -0.00002 0.00000 52 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00006 0.00014 0.00005 0.00000 0.00000 54 2PX 0.00016 0.00015 -0.00006 0.00002 0.00000 55 2PY 0.00002 0.00007 0.00000 0.00000 0.00000 56 2PZ 0.00001 0.00001 -0.00001 0.00001 0.00000 57 3S -0.00096 -0.00167 -0.00025 -0.00002 0.00000 58 3PX -0.00838 -0.00512 0.00301 -0.00073 0.00002 59 3PY -0.00051 -0.00217 0.00003 0.00016 0.00001 60 3PZ -0.00030 -0.00022 0.00040 -0.00053 0.00000 61 4S -0.00096 0.00112 0.00077 -0.00005 -0.00017 62 4PX -0.02197 -0.00651 0.00535 -0.00127 -0.00013 63 4PY 0.00003 -0.00177 0.00007 0.00029 -0.00008 64 4PZ -0.00085 -0.00050 0.00062 -0.00116 0.00000 65 5XX 0.00001 0.00019 0.00015 0.00000 0.00000 66 5YY -0.00009 -0.00027 -0.00001 0.00001 0.00000 67 5ZZ 0.00004 0.00000 -0.00006 0.00000 0.00000 68 5XY -0.00012 -0.00004 0.00003 -0.00001 0.00000 69 5XZ 0.00001 0.00001 0.00001 -0.00001 0.00000 70 5YZ 0.00000 0.00001 0.00000 -0.00002 0.00000 71 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00004 0.00001 0.00000 0.00010 0.00000 73 2PX 0.00003 0.00002 0.00000 -0.00003 0.00000 74 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 75 2PZ 0.00006 0.00007 0.00000 0.00010 0.00000 76 3S -0.00051 -0.00028 -0.00001 -0.00081 0.00000 77 3PX -0.00164 -0.00036 -0.00002 0.00121 0.00000 78 3PY 0.00004 0.00000 -0.00100 0.00001 0.00000 79 3PZ -0.00255 -0.00320 -0.00005 -0.00249 -0.00002 80 4S 0.00163 0.00078 0.00005 0.00098 -0.00004 81 4PX -0.00463 0.00203 -0.00003 0.00141 -0.00010 82 4PY 0.00011 0.00000 -0.00274 0.00000 0.00000 83 4PZ -0.00384 -0.00373 -0.00002 -0.00239 -0.00038 84 5XX 0.00006 0.00001 0.00000 0.00005 0.00000 85 5YY 0.00000 0.00001 0.00000 -0.00004 0.00000 86 5ZZ -0.00016 -0.00019 0.00000 0.00000 0.00000 87 5XY 0.00000 0.00000 0.00001 0.00000 0.00000 88 5XZ 0.00003 0.00000 0.00000 0.00022 0.00000 89 5YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 90 7 O 1S 0.00090 0.00046 0.00040 -0.00004 0.00001 91 2S -0.01347 -0.00486 -0.00477 0.00036 -0.00036 92 2PX 0.00219 0.00153 0.00819 0.00005 -0.00006 93 2PY 0.01040 0.00881 -0.00063 0.00119 0.00000 94 2PZ -0.00157 0.00182 0.00577 0.00643 0.00003 95 3S -0.05826 -0.01772 -0.02489 -0.00111 -0.00241 96 3PX -0.00079 0.00363 0.01255 -0.00048 -0.00098 97 3PY 0.01661 0.01383 -0.00014 0.00075 0.00050 98 3PZ -0.00516 0.00299 0.01042 0.01396 -0.00005 99 4XX -0.00054 -0.00023 -0.00096 0.00015 0.00005 100 4YY 0.00317 0.00124 0.00009 0.00049 0.00001 101 4ZZ 0.00014 0.00054 0.00219 -0.00030 -0.00001 102 4XY 0.00016 0.00034 0.00006 0.00001 -0.00001 103 4XZ 0.00013 0.00005 0.00007 -0.00001 0.00000 104 4YZ 0.00020 0.00016 0.00004 0.00040 -0.00002 105 8 H 1S -0.00497 0.00298 -0.00318 0.00014 0.00027 106 2S -0.00389 0.00204 -0.00205 0.00008 0.00131 107 9 O 1S 0.00145 -0.00003 -0.00016 0.00019 0.00000 108 2S -0.01978 -0.00020 0.00051 -0.00187 0.00008 109 2PX 0.00485 0.00267 0.00684 0.00085 -0.00049 110 2PY 0.01406 0.00705 -0.00078 0.00285 0.00094 111 2PZ -0.00144 0.00114 0.00186 0.00538 0.00015 112 3S -0.09056 -0.00315 -0.00924 -0.00571 0.00058 113 3PX 0.00722 0.00942 0.00903 0.00117 -0.00241 114 3PY 0.02693 0.01033 0.00027 0.00447 0.00243 115 3PZ -0.00434 0.00181 0.00245 0.01037 0.00041 116 4XX 0.00112 -0.00033 0.00120 0.00004 -0.00002 117 4YY 0.00345 0.00153 0.00012 0.00033 0.00010 118 4ZZ 0.00071 -0.00076 -0.00113 0.00001 -0.00003 119 4XY 0.00057 0.00014 0.00004 0.00005 -0.00005 120 4XZ -0.00003 -0.00002 -0.00004 0.00029 0.00001 121 4YZ -0.00010 -0.00002 0.00001 0.00080 -0.00003 122 10 H 1S 0.00078 -0.00240 -0.00520 0.00150 -0.00001 123 2S 0.00706 -0.00165 -0.00328 -0.00175 -0.00011 11 12 13 14 15 11 4YY 0.00477 12 4ZZ -0.00071 0.00304 13 4XY 0.00000 0.00000 0.00348 14 4XZ 0.00000 0.00000 0.00000 0.00158 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00196 16 2 C 1S 0.00000 0.00000 0.00000 -0.00006 0.00000 17 2S -0.00043 -0.00019 0.00000 0.00131 0.00000 18 2PX -0.00105 -0.00032 0.00000 0.00235 0.00000 19 2PY 0.00000 0.00000 0.00062 0.00000 0.00009 20 2PZ -0.00026 -0.00012 0.00000 0.00005 0.00000 21 3S -0.00190 -0.00202 0.00000 0.00119 0.00000 22 3PX -0.00117 -0.00173 0.00000 0.00053 0.00000 23 3PY -0.00001 0.00001 0.00051 0.00000 0.00023 24 3PZ -0.00116 -0.00035 0.00000 0.00002 0.00000 25 4XX 0.00002 -0.00010 0.00000 0.00003 0.00000 26 4YY 0.00003 -0.00001 0.00000 -0.00003 0.00000 27 4ZZ -0.00001 0.00003 0.00000 -0.00001 0.00000 28 4XY 0.00000 0.00000 -0.00008 0.00000 0.00003 29 4XZ -0.00004 0.00000 0.00000 0.00002 0.00000 30 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 31 3 H 1S -0.00174 0.00869 0.00000 0.00088 0.00001 32 2S -0.00423 0.00798 0.00000 0.00024 0.00000 33 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 2S 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 3S 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PX 0.00001 0.00000 0.00004 -0.00001 0.00000 40 3PY 0.00001 0.00000 0.00002 0.00000 0.00000 41 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4S 0.00013 -0.00001 -0.00003 0.00000 -0.00001 43 4PX 0.00036 -0.00008 0.00012 -0.00003 0.00000 44 4PY 0.00015 -0.00004 0.00002 -0.00001 0.00000 45 4PZ 0.00001 0.00000 0.00001 0.00002 0.00000 46 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 47 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 48 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 50 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PX 0.00002 -0.00001 0.00005 0.00000 0.00000 59 3PY 0.00001 0.00000 0.00002 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 4S 0.00009 0.00002 -0.00002 0.00000 0.00000 62 4PX 0.00036 -0.00010 0.00016 -0.00002 0.00000 63 4PY 0.00012 -0.00002 0.00003 -0.00001 0.00000 64 4PZ 0.00001 0.00000 0.00000 0.00002 0.00000 65 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 66 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 67 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 78 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PZ 0.00000 0.00010 0.00000 0.00001 0.00000 80 4S -0.00003 0.00008 0.00000 -0.00009 0.00000 81 4PX 0.00006 0.00016 0.00000 0.00000 0.00000 82 4PY 0.00000 0.00000 0.00000 0.00000 -0.00001 83 4PZ -0.00005 0.00074 0.00000 -0.00011 0.00000 84 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 85 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 7 O 1S -0.00011 0.00000 -0.00008 -0.00001 -0.00005 91 2S 0.00247 -0.00016 0.00155 0.00022 0.00084 92 2PX 0.00309 -0.00026 -0.00011 -0.00001 0.00052 93 2PY -0.00063 -0.00021 0.00412 0.00077 0.00153 94 2PZ 0.00170 0.00024 0.00059 0.00026 0.00063 95 3S 0.00641 -0.00006 0.00100 0.00027 0.00105 96 3PX 0.00452 -0.00117 0.00023 0.00005 0.00022 97 3PY -0.00124 -0.00035 0.00171 0.00048 0.00064 98 3PZ 0.00289 -0.00070 0.00033 0.00075 0.00176 99 4XX -0.00022 0.00001 0.00000 0.00000 -0.00003 100 4YY -0.00009 -0.00005 0.00016 0.00008 0.00010 101 4ZZ 0.00011 -0.00003 0.00002 0.00001 0.00003 102 4XY 0.00020 -0.00004 -0.00001 -0.00001 0.00002 103 4XZ 0.00001 -0.00001 -0.00001 0.00000 -0.00004 104 4YZ 0.00005 0.00001 0.00015 -0.00001 0.00000 105 8 H 1S -0.00007 -0.00001 0.00017 0.00001 0.00001 106 2S -0.00093 -0.00012 -0.00007 0.00001 0.00001 107 9 O 1S -0.00011 0.00000 -0.00013 0.00000 -0.00001 108 2S 0.00242 -0.00031 0.00249 0.00000 0.00018 109 2PX 0.00440 -0.00017 -0.00029 0.00006 0.00052 110 2PY -0.00096 -0.00044 0.00486 0.00028 0.00074 111 2PZ 0.00040 0.00014 0.00050 0.00049 0.00099 112 3S 0.00740 -0.00312 0.00222 -0.00022 0.00002 113 3PX 0.00713 -0.00075 0.00018 -0.00002 0.00037 114 3PY -0.00161 -0.00174 0.00189 0.00015 0.00030 115 3PZ 0.00037 -0.00018 0.00029 0.00079 0.00167 116 4XX 0.00003 0.00001 -0.00002 0.00000 0.00000 117 4YY -0.00014 -0.00005 0.00025 0.00005 0.00000 118 4ZZ -0.00010 0.00009 -0.00007 -0.00002 -0.00002 119 4XY 0.00022 -0.00005 0.00005 0.00000 0.00006 120 4XZ -0.00010 -0.00001 0.00002 0.00000 0.00006 121 4YZ 0.00004 -0.00001 -0.00004 0.00005 0.00012 122 10 H 1S -0.00010 0.00016 -0.00004 0.00014 0.00019 123 2S -0.00110 0.00129 -0.00017 0.00021 0.00007 16 17 18 19 20 16 2 C 1S 2.05467 17 2S -0.01497 0.34303 18 2PX 0.00000 0.00000 0.41296 19 2PY 0.00000 0.00000 0.00000 0.33034 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.34137 21 3S -0.04490 0.34144 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11754 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.10147 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.10606 25 4XX -0.00124 -0.00201 0.00000 0.00000 0.00000 26 4YY -0.00123 -0.00304 0.00000 0.00000 0.00000 27 4ZZ -0.00121 -0.00316 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00000 -0.00023 -0.00032 0.00000 -0.00022 32 2S 0.00025 -0.00435 -0.00372 0.00000 -0.00440 33 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 2S 0.00000 0.00004 -0.00009 -0.00020 -0.00001 35 2PX 0.00000 -0.00004 -0.00009 -0.00037 -0.00002 36 2PY 0.00000 -0.00016 -0.00039 -0.00066 -0.00006 37 2PZ 0.00000 -0.00002 -0.00003 -0.00007 0.00000 38 3S 0.00002 -0.00205 0.00208 0.00512 0.00039 39 3PX -0.00020 0.00402 0.00278 0.01991 0.00110 40 3PY -0.00058 0.01406 0.02106 0.03105 0.00332 41 3PZ -0.00006 0.00157 0.00133 0.00381 0.00032 42 4S 0.00137 -0.01691 -0.00306 -0.00912 -0.00091 43 4PX 0.00018 -0.00231 -0.00236 0.00699 0.00004 44 4PY -0.00001 0.00249 0.00826 0.00811 0.00089 45 4PZ -0.00005 0.00097 0.00034 0.00135 -0.00171 46 5XX 0.00000 0.00013 -0.00025 0.00053 0.00008 47 5YY -0.00002 0.00140 0.00219 0.00123 0.00038 48 5ZZ 0.00000 -0.00017 -0.00011 -0.00029 0.00002 49 5XY -0.00003 0.00140 0.00026 0.00264 0.00035 50 5XZ 0.00000 0.00010 0.00004 0.00032 0.00009 51 5YZ -0.00001 0.00024 0.00040 0.00052 0.00022 52 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00003 -0.00008 -0.00019 -0.00003 54 2PX 0.00000 -0.00004 -0.00007 -0.00033 -0.00004 55 2PY 0.00000 -0.00014 -0.00035 -0.00062 -0.00010 56 2PZ 0.00000 -0.00003 -0.00004 -0.00011 0.00000 57 3S 0.00002 -0.00191 0.00178 0.00481 0.00067 58 3PX -0.00019 0.00377 0.00214 0.01795 0.00191 59 3PY -0.00055 0.01314 0.01923 0.02905 0.00545 60 3PZ -0.00009 0.00232 0.00222 0.00604 -0.00011 61 4S 0.00135 -0.01670 -0.00286 -0.00865 -0.00123 62 4PX 0.00016 -0.00219 -0.00261 0.00645 0.00032 63 4PY 0.00000 0.00216 0.00763 0.00764 0.00175 64 4PZ -0.00007 0.00125 0.00060 0.00213 -0.00205 65 5XX 0.00000 0.00008 -0.00021 0.00040 0.00010 66 5YY -0.00002 0.00133 0.00184 0.00102 0.00061 67 5ZZ 0.00000 -0.00014 -0.00008 -0.00021 0.00000 68 5XY -0.00003 0.00125 0.00017 0.00226 0.00054 69 5XZ 0.00000 0.00016 0.00004 0.00050 0.00003 70 5YZ -0.00001 0.00039 0.00059 0.00080 0.00008 71 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00003 0.00000 0.00000 -0.00027 73 2PX 0.00000 -0.00001 0.00000 0.00000 -0.00003 74 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 75 2PZ 0.00000 -0.00018 -0.00001 0.00000 -0.00150 76 3S 0.00002 -0.00189 0.00013 0.00001 0.00686 77 3PX -0.00002 0.00068 0.00039 0.00001 0.00149 78 3PY 0.00000 0.00003 0.00000 0.00124 0.00024 79 3PZ -0.00073 0.01726 0.00073 0.00019 0.07705 80 4S 0.00135 -0.01646 -0.00047 -0.00002 -0.01183 81 4PX -0.00006 0.00091 -0.00354 0.00000 0.00024 82 4PY 0.00000 0.00000 0.00000 -0.00127 0.00011 83 4PZ 0.00028 -0.00087 -0.00056 0.00008 0.02662 84 5XX 0.00000 -0.00016 0.00001 0.00000 -0.00045 85 5YY 0.00000 -0.00014 -0.00001 0.00000 -0.00047 86 5ZZ -0.00005 0.00318 0.00036 0.00003 0.00676 87 5XY 0.00000 0.00000 0.00000 0.00002 0.00000 88 5XZ 0.00000 0.00009 0.00067 0.00000 0.00047 89 5YZ 0.00000 0.00001 0.00000 0.00067 0.00003 90 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 -0.00002 -0.00008 -0.00002 0.00000 92 2PX 0.00000 -0.00006 -0.00016 -0.00002 -0.00002 93 2PY 0.00000 -0.00002 -0.00007 0.00000 0.00000 94 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 95 3S 0.00003 -0.00135 -0.00339 -0.00071 -0.00009 96 3PX 0.00006 -0.00154 -0.00252 -0.00075 -0.00022 97 3PY 0.00001 -0.00045 -0.00113 0.00001 0.00001 98 3PZ 0.00001 -0.00013 -0.00032 0.00001 -0.00004 99 4XX 0.00000 0.00004 0.00014 0.00003 0.00001 100 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00001 0.00007 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 105 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00025 0.00061 0.00004 0.00007 107 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 -0.00002 -0.00001 0.00000 109 2PX 0.00000 -0.00007 -0.00020 -0.00001 -0.00003 110 2PY 0.00000 0.00000 -0.00002 0.00000 0.00000 111 2PZ 0.00000 -0.00001 -0.00002 0.00000 0.00000 112 3S 0.00000 0.00014 -0.00003 -0.00037 0.00005 113 3PX 0.00010 -0.00307 -0.00519 -0.00044 -0.00063 114 3PY 0.00000 0.00011 -0.00032 0.00001 0.00004 115 3PZ 0.00001 -0.00023 -0.00054 0.00002 0.00007 116 4XX 0.00000 0.00000 0.00003 0.00001 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 10 H 1S 0.00000 -0.00001 -0.00003 0.00000 0.00000 123 2S 0.00002 -0.00038 -0.00074 0.00002 0.00002 21 22 23 24 25 21 3S 0.60650 22 3PX 0.00000 0.13753 23 3PY 0.00000 0.00000 0.11406 24 3PZ 0.00000 0.00000 0.00000 0.12225 25 4XX -0.00308 0.00000 0.00000 0.00000 0.00177 26 4YY -0.00089 0.00000 0.00000 0.00000 -0.00020 27 4ZZ -0.00320 0.00000 0.00000 0.00000 -0.00029 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00641 -0.00498 0.00000 -0.00125 -0.00002 32 2S -0.02529 -0.01257 0.00000 -0.00459 -0.00033 33 4 Cl 1S -0.00002 -0.00001 -0.00001 0.00000 0.00000 34 2S 0.00113 0.00046 0.00039 -0.00003 0.00000 35 2PX -0.00052 0.00000 -0.00111 -0.00009 0.00001 36 2PY -0.00104 -0.00127 -0.00095 -0.00026 -0.00001 37 2PZ -0.00011 -0.00010 -0.00032 -0.00040 0.00000 38 3S -0.01503 -0.00361 -0.00351 0.00027 -0.00002 39 3PX 0.01343 0.00060 0.02285 0.00186 -0.00062 40 3PY 0.02517 0.02825 0.01635 0.00516 0.00090 41 3PZ 0.00296 0.00214 0.00722 0.01144 0.00017 42 4S -0.04906 -0.00972 -0.02506 -0.00243 0.00000 43 4PX 0.00161 0.00191 0.00812 0.00042 -0.00140 44 4PY -0.00120 0.01290 0.00172 0.00190 0.00135 45 4PZ 0.00117 0.00093 0.00391 0.01155 0.00032 46 5XX 0.00073 -0.00090 0.00104 0.00010 0.00000 47 5YY 0.00385 0.00308 0.00134 0.00064 0.00003 48 5ZZ -0.00110 -0.00027 -0.00067 -0.00023 -0.00001 49 5XY 0.00170 -0.00002 0.00087 0.00021 -0.00001 50 5XZ 0.00013 0.00000 0.00020 0.00019 0.00000 51 5YZ 0.00027 0.00021 0.00018 0.00055 -0.00001 52 5 Cl 1S -0.00002 -0.00001 -0.00001 0.00000 0.00000 53 2S 0.00097 0.00049 0.00038 -0.00004 0.00000 54 2PX -0.00055 -0.00001 -0.00103 -0.00014 0.00001 55 2PY -0.00107 -0.00114 -0.00087 -0.00042 -0.00001 56 2PZ -0.00017 -0.00013 -0.00048 -0.00027 0.00000 57 3S -0.01303 -0.00392 -0.00365 0.00034 -0.00005 58 3PX 0.01479 0.00124 0.02139 0.00291 -0.00056 59 3PY 0.02617 0.02555 0.01494 0.00836 0.00064 60 3PZ 0.00465 0.00302 0.01046 0.00814 0.00021 61 4S -0.04810 -0.00883 -0.02269 -0.00327 -0.00002 62 4PX 0.00433 0.00312 0.00848 0.00081 -0.00134 63 4PY 0.00088 0.01215 0.00154 0.00359 0.00100 64 4PZ 0.00184 0.00117 0.00524 0.00873 0.00040 65 5XX 0.00038 -0.00082 0.00083 0.00011 0.00000 66 5YY 0.00396 0.00264 0.00107 0.00103 0.00003 67 5ZZ -0.00079 -0.00017 -0.00029 -0.00035 -0.00001 68 5XY 0.00157 -0.00001 0.00070 0.00031 -0.00001 69 5XZ 0.00022 0.00000 0.00031 0.00011 0.00000 70 5YZ 0.00048 0.00030 0.00029 0.00033 -0.00001 71 6 Cl 1S -0.00003 0.00000 0.00000 -0.00002 0.00000 72 2S 0.00130 -0.00002 0.00000 0.00087 0.00000 73 2PX -0.00003 -0.00038 0.00000 -0.00017 0.00000 74 2PY 0.00000 0.00000 -0.00054 -0.00002 0.00000 75 2PZ -0.00148 -0.00010 -0.00002 -0.00307 0.00000 76 3S -0.01503 0.00028 -0.00003 -0.00741 -0.00022 77 3PX 0.00046 0.01123 0.00000 0.00387 0.00000 78 3PY 0.00005 -0.00002 0.01446 0.00045 0.00000 79 3PZ 0.03740 0.00180 0.00037 0.05964 -0.00094 80 4S -0.05413 -0.00142 -0.00010 -0.03380 0.00001 81 4PX 0.00074 0.00720 -0.00001 0.00195 -0.00009 82 4PY -0.00003 -0.00002 0.01338 0.00025 -0.00001 83 4PZ -0.00635 -0.00029 0.00018 0.01586 -0.00146 84 5XX -0.00128 -0.00009 -0.00001 -0.00162 0.00001 85 5YY -0.00104 -0.00002 -0.00001 -0.00169 0.00000 86 5ZZ 0.00800 0.00045 0.00004 0.00669 -0.00006 87 5XY 0.00000 0.00000 0.00002 0.00000 0.00000 88 5XZ 0.00013 0.00097 0.00000 0.00024 0.00000 89 5YZ 0.00002 0.00000 0.00121 0.00002 0.00000 90 7 O 1S 0.00011 0.00011 0.00000 0.00001 0.00000 91 2S -0.00173 -0.00158 -0.00014 -0.00018 0.00000 92 2PX -0.00250 -0.00158 -0.00094 -0.00056 0.00001 93 2PY 0.00020 -0.00076 0.00014 0.00012 0.00001 94 2PZ -0.00056 -0.00085 0.00035 -0.00026 0.00000 95 3S -0.01376 -0.01092 -0.00014 -0.00092 -0.00004 96 3PX -0.00777 -0.00268 -0.00357 -0.00159 0.00009 97 3PY 0.00159 -0.00158 0.00009 0.00049 0.00010 98 3PZ -0.00245 -0.00284 0.00116 -0.00146 -0.00002 99 4XX 0.00055 0.00068 0.00021 0.00008 0.00000 100 4YY 0.00002 -0.00011 0.00004 0.00002 0.00000 101 4ZZ 0.00019 0.00029 -0.00017 -0.00002 0.00000 102 4XY -0.00005 0.00010 -0.00001 -0.00002 0.00000 103 4XZ 0.00007 0.00006 0.00000 -0.00004 0.00000 104 4YZ -0.00001 0.00000 0.00000 -0.00001 0.00000 105 8 H 1S 0.00034 0.00059 -0.00001 0.00008 0.00000 106 2S 0.00318 0.00374 0.00024 0.00051 0.00000 107 9 O 1S -0.00005 -0.00011 0.00004 0.00000 0.00000 108 2S 0.00066 0.00121 -0.00064 -0.00006 0.00000 109 2PX -0.00478 -0.00318 0.00088 -0.00099 0.00001 110 2PY -0.00010 -0.00144 0.00008 0.00014 0.00000 111 2PZ -0.00064 -0.00094 0.00025 0.00002 0.00000 112 3S 0.00866 0.01097 -0.00235 -0.00033 -0.00001 113 3PX -0.02417 -0.01079 0.00330 -0.00367 0.00022 114 3PY 0.00026 -0.00390 -0.00007 0.00061 0.00002 115 3PZ -0.00296 -0.00321 0.00076 0.00055 -0.00001 116 4XX -0.00011 0.00011 0.00006 -0.00002 0.00000 117 4YY -0.00001 -0.00026 0.00000 0.00003 0.00000 118 4ZZ -0.00033 -0.00050 0.00006 -0.00001 0.00000 119 4XY -0.00015 -0.00005 0.00001 -0.00003 0.00000 120 4XZ -0.00006 -0.00002 0.00003 0.00006 0.00000 121 4YZ -0.00001 -0.00002 0.00000 -0.00002 0.00000 122 10 H 1S -0.00108 -0.00183 0.00037 -0.00007 0.00000 123 2S -0.00469 -0.00452 0.00051 -0.00026 -0.00008 26 27 28 29 30 26 4YY 0.00283 27 4ZZ -0.00046 0.00298 28 4XY 0.00000 0.00000 0.00232 29 4XZ 0.00000 0.00000 0.00000 0.00176 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00198 31 3 H 1S 0.00000 0.00009 0.00000 0.00005 0.00000 32 2S -0.00010 0.00100 0.00000 -0.00005 0.00000 33 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 2S -0.00003 0.00000 -0.00004 0.00000 -0.00001 35 2PX -0.00005 0.00000 0.00000 0.00000 -0.00001 36 2PY 0.00000 0.00000 -0.00007 -0.00001 -0.00001 37 2PZ -0.00001 0.00000 -0.00001 0.00000 0.00000 38 3S 0.00122 -0.00026 0.00111 0.00008 0.00024 39 3PX 0.00334 -0.00025 -0.00004 0.00003 0.00041 40 3PY -0.00028 -0.00044 0.00308 0.00040 0.00062 41 3PZ 0.00072 -0.00003 0.00040 0.00026 0.00061 42 4S 0.00058 -0.00001 0.00009 0.00001 0.00005 43 4PX 0.00323 -0.00028 0.00007 -0.00001 0.00011 44 4PY -0.00084 -0.00026 0.00050 0.00011 0.00012 45 4PZ 0.00072 -0.00058 0.00010 0.00031 0.00071 46 5XX 0.00001 -0.00001 0.00000 0.00000 0.00002 47 5YY 0.00007 -0.00004 0.00014 0.00005 0.00003 48 5ZZ -0.00001 0.00001 -0.00002 0.00000 0.00000 49 5XY 0.00013 -0.00004 0.00013 0.00000 0.00006 50 5XZ 0.00002 0.00000 0.00002 0.00000 0.00000 51 5YZ 0.00003 0.00000 0.00006 0.00000 0.00000 52 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S -0.00003 0.00000 -0.00003 0.00000 -0.00001 54 2PX -0.00004 0.00000 0.00000 0.00000 -0.00001 55 2PY 0.00000 0.00000 -0.00006 -0.00001 -0.00002 56 2PZ -0.00001 0.00000 -0.00001 0.00000 0.00000 57 3S 0.00111 -0.00023 0.00101 0.00012 0.00039 58 3PX 0.00296 -0.00019 -0.00009 0.00003 0.00065 59 3PY -0.00039 -0.00024 0.00267 0.00064 0.00091 60 3PZ 0.00105 -0.00010 0.00064 0.00013 0.00028 61 4S 0.00053 0.00005 0.00005 0.00001 0.00007 62 4PX 0.00293 -0.00017 0.00010 -0.00001 0.00018 63 4PY -0.00097 0.00024 0.00042 0.00017 0.00016 64 4PZ 0.00103 -0.00084 0.00017 0.00024 0.00047 65 5XX 0.00001 0.00000 0.00000 -0.00001 0.00002 66 5YY 0.00005 -0.00004 0.00011 0.00006 0.00005 67 5ZZ -0.00001 0.00001 -0.00001 0.00000 0.00000 68 5XY 0.00010 -0.00004 0.00011 0.00001 0.00008 69 5XZ 0.00003 0.00000 0.00002 0.00000 0.00000 70 5YZ 0.00005 0.00000 0.00008 0.00000 0.00000 71 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 -0.00007 0.00000 0.00000 0.00000 73 2PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 74 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 75 2PZ 0.00000 -0.00013 0.00000 -0.00001 0.00000 76 3S -0.00026 0.00264 0.00000 0.00011 0.00001 77 3PX -0.00006 0.00051 0.00000 0.00141 0.00000 78 3PY 0.00000 0.00005 0.00008 0.00000 0.00169 79 3PZ -0.00097 0.00666 0.00000 0.00051 0.00006 80 4S -0.00010 0.00087 0.00000 0.00004 0.00000 81 4PX -0.00020 0.00040 0.00000 0.00138 0.00000 82 4PY -0.00001 0.00004 0.00009 0.00000 0.00152 83 4PZ -0.00160 0.00408 0.00000 0.00014 0.00001 84 5XX 0.00000 -0.00004 0.00000 0.00000 0.00000 85 5YY 0.00001 -0.00004 0.00000 0.00000 0.00000 86 5ZZ -0.00008 0.00065 0.00000 0.00004 0.00001 87 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 5XZ 0.00000 0.00004 0.00000 0.00002 0.00000 89 5YZ 0.00000 0.00000 -0.00001 0.00000 0.00005 90 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 93 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 3S 0.00013 0.00000 0.00007 -0.00001 -0.00001 96 3PX 0.00014 -0.00005 0.00022 -0.00002 -0.00001 97 3PY 0.00002 -0.00003 0.00003 0.00000 0.00000 98 3PZ 0.00001 0.00000 0.00001 0.00000 0.00000 99 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00000 -0.00001 0.00001 0.00000 107 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00003 -0.00002 -0.00004 0.00001 -0.00001 113 3PX 0.00017 -0.00008 0.00035 -0.00003 0.00000 114 3PY 0.00003 -0.00001 0.00001 0.00000 0.00000 115 3PZ 0.00001 0.00000 0.00002 -0.00001 -0.00001 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00003 0.00002 0.00001 0.00001 0.00000 31 32 33 34 35 31 3 H 1S 0.22089 32 2S 0.10567 0.14625 33 4 Cl 1S 0.00000 0.00000 2.16089 34 2S 0.00000 0.00000 -0.16525 2.39076 35 2PX 0.00000 0.00000 0.00000 0.00000 2.11373 36 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 38 3S 0.00000 0.00000 0.00057 -0.15363 0.00000 39 3PX -0.00001 -0.00015 0.00000 0.00000 -0.10637 40 3PY 0.00000 0.00018 0.00000 0.00000 0.00000 41 3PZ -0.00001 0.00058 0.00000 0.00000 0.00000 42 4S -0.00007 -0.00017 0.00232 -0.07332 0.00000 43 4PX -0.00010 0.00044 0.00000 0.00000 -0.01408 44 4PY -0.00014 0.00042 0.00000 0.00000 0.00000 45 4PZ -0.00016 0.00203 0.00000 0.00000 0.00000 46 5XX 0.00000 -0.00006 0.00006 -0.00412 0.00000 47 5YY 0.00000 0.00000 0.00006 -0.00468 0.00000 48 5ZZ 0.00000 0.00003 0.00006 -0.00391 0.00000 49 5XY 0.00000 -0.00003 0.00000 0.00000 0.00000 50 5XZ 0.00000 0.00001 0.00000 0.00000 0.00000 51 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00001 0.00000 0.00000 0.00000 54 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 55 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 57 3S 0.00000 -0.00012 0.00000 0.00000 0.00000 58 3PX -0.00002 -0.00060 0.00000 0.00000 0.00000 59 3PY -0.00001 0.00021 0.00000 0.00000 0.00000 60 3PZ -0.00001 0.00047 0.00000 0.00000 0.00000 61 4S 0.00000 0.00043 0.00000 0.00000 0.00000 62 4PX -0.00021 -0.00053 0.00000 0.00000 -0.00001 63 4PY -0.00010 0.00099 -0.00001 0.00020 0.00000 64 4PZ -0.00023 0.00153 0.00000 0.00000 0.00000 65 5XX 0.00000 -0.00006 0.00000 0.00000 0.00000 66 5YY 0.00000 -0.00001 0.00000 0.00000 0.00000 67 5ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 68 5XY 0.00000 -0.00004 0.00000 0.00000 0.00000 69 5XZ 0.00000 0.00002 0.00000 0.00000 0.00000 70 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S 0.00000 0.00002 0.00000 0.00000 0.00000 77 3PX 0.00000 0.00006 0.00000 0.00000 0.00000 78 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PZ 0.00000 0.00048 0.00000 0.00000 0.00000 80 4S 0.00005 0.00060 0.00000 0.00000 0.00000 81 4PX 0.00002 0.00055 0.00000 0.00005 0.00000 82 4PY 0.00000 0.00001 0.00000 0.00011 0.00004 83 4PZ 0.00031 0.00386 0.00000 0.00002 0.00001 84 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 85 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 5ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 87 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 7 O 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 91 2S -0.00003 0.00023 0.00000 0.00000 0.00000 92 2PX -0.00004 -0.00091 0.00000 0.00000 0.00000 93 2PY -0.00002 -0.00062 0.00000 0.00000 0.00000 94 2PZ -0.00022 -0.00569 0.00000 0.00000 0.00000 95 3S -0.00037 0.00544 0.00000 0.00000 0.00000 96 3PX -0.00128 -0.00432 0.00000 0.00000 0.00001 97 3PY -0.00026 -0.00145 0.00000 0.00000 0.00000 98 3PZ -0.00574 -0.02327 0.00000 0.00000 0.00000 99 4XX 0.00000 -0.00005 0.00000 0.00000 0.00000 100 4YY 0.00000 -0.00013 0.00000 0.00000 0.00000 101 4ZZ 0.00000 -0.00042 0.00000 0.00000 0.00000 102 4XY 0.00000 -0.00005 0.00000 0.00000 0.00000 103 4XZ 0.00004 0.00012 0.00000 0.00000 0.00000 104 4YZ 0.00003 -0.00007 0.00000 0.00000 0.00000 105 8 H 1S -0.00002 -0.00115 0.00000 0.00000 0.00000 106 2S -0.00055 -0.00377 0.00000 0.00000 0.00000 107 9 O 1S 0.00000 0.00023 0.00000 0.00000 0.00000 108 2S -0.00011 -0.00310 0.00000 0.00000 0.00000 109 2PX -0.00003 -0.00041 0.00000 0.00000 0.00000 110 2PY -0.00006 -0.00058 0.00000 0.00000 0.00000 111 2PZ -0.00020 -0.00363 0.00000 0.00000 0.00000 112 3S -0.00504 -0.02320 0.00000 0.00000 0.00000 113 3PX -0.00057 -0.00114 0.00000 0.00000 0.00000 114 3PY -0.00092 -0.00161 0.00000 0.00000 0.00000 115 3PZ -0.00323 -0.01096 0.00000 0.00000 0.00000 116 4XX 0.00002 0.00005 0.00000 0.00000 0.00000 117 4YY 0.00002 0.00007 0.00000 0.00000 0.00000 118 4ZZ 0.00013 0.00132 0.00000 0.00000 0.00000 119 4XY 0.00001 -0.00003 0.00000 0.00000 0.00000 120 4XZ 0.00006 0.00012 0.00000 0.00000 0.00000 121 4YZ 0.00007 0.00006 0.00000 0.00000 0.00000 122 10 H 1S 0.00000 0.00090 0.00000 0.00000 0.00000 123 2S 0.00091 0.00628 0.00000 0.00000 0.00000 36 37 38 39 40 36 2PY 2.08871 37 2PZ 0.00000 2.12525 38 3S 0.00000 0.00000 1.24833 39 3PX 0.00000 0.00000 0.00000 0.98867 40 3PY -0.08482 0.00000 0.00000 0.00000 0.81627 41 3PZ 0.00000 -0.11604 0.00000 0.00000 0.00000 42 4S 0.00000 0.00000 0.43364 0.00000 0.00000 43 4PX 0.00000 0.00000 0.00000 0.29115 0.00000 44 4PY -0.01013 0.00000 0.00000 0.00000 0.20248 45 4PZ 0.00000 -0.01628 0.00000 0.00000 0.00000 46 5XX 0.00000 0.00000 -0.01112 0.00000 0.00000 47 5YY 0.00000 0.00000 -0.00512 0.00000 0.00000 48 5ZZ 0.00000 0.00000 -0.01335 0.00000 0.00000 49 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 50 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S 0.00000 0.00000 -0.00002 0.00000 -0.00032 58 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 59 3PY 0.00000 0.00000 -0.00032 0.00000 -0.00231 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 4S 0.00004 0.00000 0.00019 0.00002 -0.00156 62 4PX 0.00000 0.00000 -0.00003 0.00074 -0.00005 63 4PY 0.00043 0.00000 -0.00274 0.00003 -0.01652 64 4PZ 0.00000 0.00001 0.00005 0.00000 0.00003 65 5XX 0.00000 0.00000 0.00000 0.00000 -0.00001 66 5YY 0.00000 0.00000 -0.00001 0.00000 0.00007 67 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S 0.00000 0.00000 -0.00002 -0.00002 -0.00003 77 3PX 0.00000 0.00000 -0.00007 -0.00001 -0.00016 78 3PY 0.00000 0.00000 -0.00013 -0.00016 -0.00011 79 3PZ 0.00000 0.00000 -0.00008 -0.00012 -0.00019 80 4S -0.00001 0.00005 0.00023 0.00009 0.00037 81 4PX 0.00004 0.00005 -0.00079 -0.00002 -0.00159 82 4PY 0.00002 0.00008 -0.00166 -0.00158 -0.00084 83 4PZ 0.00001 0.00015 -0.00002 -0.00031 -0.00034 84 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 85 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 5ZZ 0.00000 0.00000 -0.00001 -0.00001 -0.00001 87 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 5XZ 0.00000 0.00000 0.00000 0.00000 0.00001 89 5YZ 0.00000 0.00000 0.00000 0.00001 0.00001 90 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 92 2PX 0.00000 0.00000 0.00000 -0.00002 0.00000 93 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 3S 0.00000 0.00000 -0.00006 -0.00017 0.00001 96 3PX 0.00000 0.00000 -0.00029 -0.00102 0.00002 97 3PY 0.00000 0.00000 -0.00003 -0.00013 -0.00006 98 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 99 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00001 0.00000 107 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00001 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00004 0.00002 114 3PY 0.00000 0.00000 0.00000 0.00002 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00001 0.00000 41 42 43 44 45 41 3PZ 1.06275 42 4S 0.00000 0.27918 43 4PX 0.00000 0.00000 0.23442 44 4PY 0.00000 0.00000 0.00000 0.14872 45 4PZ 0.34025 0.00000 0.00000 0.00000 0.28494 46 5XX 0.00000 -0.00324 0.00000 0.00000 0.00000 47 5YY 0.00000 -0.00735 0.00000 0.00000 0.00000 48 5ZZ 0.00000 -0.00139 0.00000 0.00000 0.00000 49 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 50 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 5 Cl 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 53 2S 0.00000 0.00001 0.00000 0.00020 0.00000 54 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 55 2PY 0.00000 0.00005 0.00000 0.00044 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 57 3S 0.00000 0.00014 0.00002 -0.00284 -0.00006 58 3PX 0.00000 -0.00002 0.00070 -0.00004 0.00000 59 3PY -0.00001 -0.00167 0.00005 -0.01656 -0.00011 60 3PZ -0.00003 0.00004 0.00000 0.00002 -0.00037 61 4S -0.00005 0.00094 0.00004 -0.00151 -0.00011 62 4PX 0.00000 -0.00004 0.00289 -0.00011 0.00000 63 4PY -0.00010 -0.00186 0.00010 -0.02688 -0.00024 64 4PZ -0.00038 0.00010 0.00000 0.00009 -0.00081 65 5XX 0.00000 0.00005 0.00000 -0.00018 -0.00001 66 5YY 0.00000 -0.00027 0.00000 0.00007 0.00000 67 5ZZ 0.00000 0.00003 0.00000 -0.00008 0.00000 68 5XY 0.00000 0.00000 0.00004 0.00001 0.00000 69 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 5YZ 0.00000 0.00000 0.00000 -0.00002 0.00003 71 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 72 2S 0.00000 0.00000 0.00000 -0.00001 0.00019 73 2PX 0.00000 0.00001 0.00000 0.00004 0.00005 74 2PY 0.00000 0.00003 0.00004 0.00002 0.00009 75 2PZ 0.00000 0.00000 0.00001 0.00001 0.00015 76 3S -0.00026 0.00018 -0.00005 0.00021 -0.00291 77 3PX -0.00024 -0.00045 -0.00001 -0.00137 -0.00211 78 3PY -0.00042 -0.00108 -0.00142 -0.00071 -0.00343 79 3PZ -0.00071 0.00022 -0.00039 -0.00032 -0.00572 80 4S -0.00193 0.00082 0.00065 0.00147 -0.00366 81 4PX -0.00210 -0.00088 0.00021 -0.00291 -0.00422 82 4PY -0.00342 -0.00221 -0.00295 -0.00065 -0.00675 83 4PZ -0.00545 0.00180 0.00047 0.00116 -0.00899 84 5XX 0.00000 0.00000 -0.00001 0.00006 0.00005 85 5YY 0.00001 0.00002 0.00007 -0.00001 0.00016 86 5ZZ -0.00002 -0.00009 -0.00014 -0.00008 -0.00047 87 5XY 0.00001 0.00000 0.00000 0.00001 0.00008 88 5XZ 0.00001 -0.00003 0.00001 0.00000 0.00002 89 5YZ 0.00003 -0.00008 0.00001 0.00000 0.00012 90 7 O 1S 0.00000 -0.00001 -0.00001 0.00000 0.00000 91 2S 0.00000 0.00014 -0.00001 0.00004 -0.00001 92 2PX 0.00000 0.00034 0.00001 0.00007 0.00000 93 2PY 0.00000 0.00003 0.00001 -0.00005 0.00000 94 2PZ 0.00000 0.00001 -0.00001 0.00000 -0.00003 95 3S 0.00001 0.00100 0.00200 0.00011 0.00007 96 3PX 0.00002 0.00201 -0.00009 0.00024 0.00007 97 3PY 0.00000 0.00021 -0.00009 -0.00056 0.00000 98 3PZ -0.00003 0.00008 -0.00006 0.00001 -0.00028 99 4XX 0.00000 -0.00004 -0.00010 -0.00001 0.00000 100 4YY 0.00000 -0.00002 -0.00004 0.00000 0.00000 101 4ZZ 0.00000 0.00002 -0.00007 0.00001 0.00000 102 4XY 0.00000 0.00000 0.00002 0.00001 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 8 H 1S 0.00000 -0.00001 -0.00001 0.00000 0.00000 106 2S 0.00000 -0.00014 -0.00034 -0.00004 -0.00003 107 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00002 0.00008 0.00006 0.00000 110 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.00001 0.00038 -0.00006 0.00001 113 3PX 0.00000 0.00026 0.00106 0.00073 0.00000 114 3PY 0.00000 -0.00002 0.00044 -0.00008 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 116 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00010 0.00001 0.00006 46 47 48 49 50 46 5XX 0.00176 47 5YY 0.00005 0.00416 48 5ZZ 0.00021 -0.00018 0.00161 49 5XY 0.00000 0.00000 0.00000 0.00366 50 5XZ 0.00000 0.00000 0.00000 0.00000 0.00062 51 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY -0.00001 0.00007 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 4S 0.00005 -0.00026 0.00003 0.00000 0.00000 62 4PX 0.00000 0.00000 0.00000 0.00005 0.00000 63 4PY -0.00022 0.00007 -0.00003 -0.00001 0.00000 64 4PZ 0.00001 0.00000 0.00000 0.00000 0.00000 65 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 66 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 67 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 78 3PY 0.00000 -0.00001 0.00001 0.00000 0.00001 79 3PZ 0.00000 -0.00001 0.00002 -0.00001 0.00001 80 4S -0.00002 0.00000 -0.00002 -0.00002 -0.00004 81 4PX 0.00000 -0.00014 0.00012 0.00000 0.00000 82 4PY -0.00010 -0.00016 0.00023 -0.00003 0.00005 83 4PZ -0.00009 -0.00011 0.00014 -0.00007 0.00002 84 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 85 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 3S -0.00001 0.00000 0.00000 0.00000 0.00000 96 3PX 0.00006 -0.00001 -0.00001 -0.00001 0.00000 97 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 98 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 5YZ 0.00149 52 5 Cl 1S 0.00000 2.16089 53 2S 0.00000 -0.16525 2.39083 54 2PX 0.00000 0.00000 0.00000 2.11466 55 2PY 0.00000 0.00000 0.00000 0.00000 2.08989 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S 0.00000 0.00057 -0.15357 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 -0.10711 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 -0.08583 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 4S 0.00000 0.00232 -0.07338 0.00000 0.00000 62 4PX 0.00000 0.00000 0.00000 -0.01427 0.00000 63 4PY 0.00002 0.00000 0.00000 0.00000 -0.01033 64 4PZ 0.00003 0.00000 0.00000 0.00000 0.00000 65 5XX 0.00000 0.00006 -0.00411 0.00000 0.00000 66 5YY 0.00000 0.00006 -0.00465 0.00000 0.00000 67 5ZZ 0.00000 0.00006 -0.00394 0.00000 0.00000 68 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 78 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PZ 0.00002 0.00000 0.00000 0.00000 0.00000 80 4S -0.00008 0.00000 0.00001 0.00000 -0.00001 81 4PX 0.00001 0.00000 0.00005 0.00000 0.00003 82 4PY 0.00001 0.00000 0.00010 0.00003 0.00001 83 4PZ 0.00002 0.00000 0.00005 0.00002 0.00001 84 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 85 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 3S 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 2PZ 2.12321 57 3S 0.00000 1.24777 58 3PX 0.00000 0.00000 0.99396 59 3PY 0.00000 0.00000 0.00000 0.82420 60 3PZ -0.11429 0.00000 0.00000 0.00000 1.04878 61 4S 0.00000 0.43343 0.00000 0.00000 0.00000 62 4PX 0.00000 0.00000 0.29509 0.00000 0.00000 63 4PY 0.00000 0.00000 0.00000 0.20673 0.00000 64 4PZ -0.01599 0.00000 0.00000 0.00000 0.33347 65 5XX 0.00000 -0.01116 0.00000 0.00000 0.00000 66 5YY 0.00000 -0.00534 0.00000 0.00000 0.00000 67 5ZZ 0.00000 -0.01300 0.00000 0.00000 0.00000 68 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S 0.00000 -0.00002 -0.00002 -0.00001 -0.00027 77 3PX 0.00000 -0.00008 -0.00001 -0.00014 -0.00028 78 3PY 0.00000 -0.00012 -0.00014 -0.00007 -0.00038 79 3PZ 0.00000 -0.00011 -0.00015 -0.00016 -0.00089 80 4S 0.00005 0.00014 -0.00005 0.00037 -0.00204 81 4PX 0.00006 -0.00079 -0.00001 -0.00129 -0.00237 82 4PY 0.00007 -0.00154 -0.00138 -0.00041 -0.00305 83 4PZ 0.00018 -0.00046 -0.00080 -0.00028 -0.00670 84 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 85 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 5ZZ 0.00000 -0.00001 -0.00001 0.00000 -0.00002 87 5XY 0.00000 0.00000 0.00000 0.00000 0.00001 88 5XZ 0.00000 0.00000 0.00000 0.00001 0.00001 89 5YZ 0.00000 0.00000 0.00001 0.00001 0.00003 90 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 3S 0.00000 0.00000 0.00002 0.00001 0.00000 96 3PX 0.00000 0.00000 0.00003 0.00002 0.00000 97 3PY 0.00000 0.00000 0.00003 0.00001 0.00000 98 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 107 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.00003 -0.00018 0.00000 0.00001 113 3PX 0.00000 -0.00025 -0.00089 0.00005 0.00001 114 3PY 0.00000 -0.00003 -0.00010 -0.00005 0.00000 115 3PZ 0.00000 0.00000 -0.00001 0.00000 -0.00002 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00001 0.00018 -0.00001 0.00004 61 62 63 64 65 61 4S 0.27666 62 4PX 0.00000 0.23882 63 4PY 0.00000 0.00000 0.15160 64 4PZ 0.00000 0.00000 0.00000 0.27900 65 5XX -0.00303 0.00000 0.00000 0.00000 0.00169 66 5YY -0.00722 0.00000 0.00000 0.00000 0.00005 67 5ZZ -0.00182 0.00000 0.00000 0.00000 0.00021 68 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 Cl 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 72 2S 0.00001 0.00001 -0.00001 0.00021 0.00000 73 2PX 0.00001 0.00000 0.00003 0.00006 0.00000 74 2PY 0.00002 0.00003 0.00001 0.00007 0.00000 75 2PZ 0.00001 0.00002 0.00001 0.00018 0.00000 76 3S 0.00015 -0.00001 0.00037 -0.00308 0.00000 77 3PX -0.00038 0.00000 -0.00108 -0.00224 0.00000 78 3PY -0.00098 -0.00125 -0.00036 -0.00291 0.00000 79 3PZ -0.00009 -0.00071 -0.00020 -0.00711 0.00000 80 4S 0.00092 0.00029 0.00147 -0.00387 -0.00001 81 4PX -0.00065 0.00017 -0.00226 -0.00439 -0.00001 82 4PY -0.00196 -0.00261 0.00011 -0.00575 -0.00008 83 4PZ 0.00135 -0.00044 0.00124 -0.01131 -0.00009 84 5XX 0.00001 -0.00001 0.00005 0.00006 0.00000 85 5YY 0.00004 0.00006 -0.00001 0.00012 0.00000 86 5ZZ -0.00013 -0.00013 -0.00004 -0.00050 0.00000 87 5XY 0.00000 0.00000 0.00000 0.00007 0.00000 88 5XZ -0.00004 0.00000 0.00000 0.00003 0.00000 89 5YZ -0.00007 0.00003 0.00000 0.00015 0.00000 90 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00002 0.00002 0.00000 0.00000 92 2PX 0.00001 0.00004 0.00003 0.00000 0.00000 93 2PY 0.00000 0.00003 0.00001 0.00000 0.00000 94 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 3S 0.00007 0.00094 0.00019 -0.00003 0.00000 96 3PX 0.00005 0.00052 0.00032 -0.00002 0.00000 97 3PY 0.00004 0.00065 0.00002 -0.00001 0.00000 98 3PZ -0.00001 0.00000 0.00000 0.00008 0.00000 99 4XX 0.00000 -0.00003 -0.00001 0.00000 0.00000 100 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 101 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 8 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 106 2S -0.00001 -0.00016 -0.00006 0.00000 0.00000 107 9 O 1S -0.00001 0.00000 0.00000 0.00000 0.00000 108 2S 0.00011 -0.00009 0.00004 0.00000 0.00000 109 2PX 0.00028 0.00016 0.00008 0.00000 0.00000 110 2PY 0.00004 0.00003 -0.00006 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 112 3S 0.00086 0.00013 0.00005 0.00006 0.00000 113 3PX 0.00189 0.00127 0.00036 0.00001 0.00003 114 3PY 0.00024 0.00004 -0.00055 0.00000 0.00000 115 3PZ 0.00002 -0.00003 0.00000 -0.00031 0.00000 116 4XX 0.00001 -0.00004 0.00001 0.00000 0.00000 117 4YY -0.00002 -0.00001 0.00000 0.00000 0.00000 118 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00002 0.00001 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 10 H 1S -0.00004 0.00000 0.00000 -0.00002 0.00000 123 2S -0.00020 0.00075 -0.00006 0.00014 0.00000 66 67 68 69 70 66 5YY 0.00398 67 5ZZ -0.00013 0.00156 68 5XY 0.00000 0.00000 0.00341 69 5XZ 0.00000 0.00000 0.00000 0.00077 70 5YZ 0.00000 0.00000 0.00000 0.00000 0.00176 71 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 78 3PY 0.00000 0.00001 0.00000 0.00001 0.00000 79 3PZ -0.00001 0.00003 -0.00001 0.00001 0.00002 80 4S 0.00001 -0.00004 -0.00001 -0.00004 -0.00008 81 4PX -0.00013 0.00012 0.00000 0.00000 0.00000 82 4PY -0.00013 0.00020 -0.00002 0.00004 0.00000 83 4PZ -0.00017 0.00018 -0.00007 0.00001 0.00000 84 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 85 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 3S 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX -0.00002 0.00000 -0.00002 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 6 Cl 1S 2.16088 72 2S -0.16525 2.39102 73 2PX 0.00000 0.00000 2.12722 74 2PY 0.00000 0.00000 0.00000 2.12957 75 2PZ 0.00000 0.00000 0.00000 0.00000 2.07100 76 3S 0.00057 -0.15331 0.00000 0.00000 0.00000 77 3PX 0.00000 0.00000 -0.11775 0.00000 0.00000 78 3PY 0.00000 0.00000 0.00000 -0.11982 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06967 80 4S 0.00234 -0.07409 0.00000 0.00000 0.00000 81 4PX 0.00000 0.00000 -0.01671 0.00000 0.00000 82 4PY 0.00000 0.00000 0.00000 -0.01700 0.00000 83 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00731 84 5XX 0.00006 -0.00388 0.00000 0.00000 0.00000 85 5YY 0.00006 -0.00371 0.00000 0.00000 0.00000 86 5ZZ 0.00006 -0.00508 0.00000 0.00000 0.00000 87 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 3S 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00001 -0.00004 -0.00001 -0.00001 76 77 78 79 80 76 3S 1.24488 77 3PX 0.00000 1.07702 78 3PY 0.00000 0.00000 1.09407 79 3PZ 0.00000 0.00000 0.00000 0.69652 80 4S 0.43555 0.00000 0.00000 0.00000 0.28245 81 4PX 0.00000 0.34888 0.00000 0.00000 0.00000 82 4PY 0.00000 0.00000 0.35615 0.00000 0.00000 83 4PZ 0.00000 0.00000 0.00000 0.13839 0.00000 84 5XX -0.01380 0.00000 0.00000 0.00000 -0.00073 85 5YY -0.01531 0.00000 0.00000 0.00000 -0.00152 86 5ZZ -0.00045 0.00000 0.00000 0.00000 -0.00991 87 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 7 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 91 2S 0.00000 0.00000 0.00000 0.00000 0.00009 92 2PX 0.00000 0.00000 0.00000 0.00000 -0.00007 93 2PY 0.00000 0.00000 0.00000 0.00000 0.00003 94 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00035 95 3S -0.00005 -0.00037 -0.00004 -0.00010 0.00095 96 3PX 0.00001 0.00007 0.00000 -0.00007 -0.00060 97 3PY -0.00002 -0.00027 0.00001 -0.00017 0.00023 98 3PZ -0.00021 -0.00041 -0.00021 0.00009 0.00224 99 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 101 4ZZ 0.00000 0.00001 0.00000 0.00000 -0.00004 102 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 103 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 105 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 106 2S 0.00000 0.00000 0.00001 -0.00002 -0.00014 107 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00008 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00002 111 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00019 112 3S 0.00002 -0.00034 0.00003 -0.00017 -0.00087 113 3PX -0.00005 0.00005 -0.00004 0.00002 0.00052 114 3PY -0.00001 -0.00014 0.00001 -0.00011 0.00014 115 3PZ -0.00014 -0.00066 -0.00025 -0.00005 0.00101 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00005 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 10 H 1S -0.00001 0.00000 -0.00001 0.00002 0.00057 123 2S -0.00016 0.00243 0.00074 0.00049 0.00233 81 82 83 84 85 81 4PX 0.29550 82 4PY 0.00000 0.30116 83 4PZ 0.00000 0.00000 0.08740 84 5XX 0.00000 0.00000 0.00000 0.00152 85 5YY 0.00000 0.00000 0.00000 0.00049 0.00165 86 5ZZ 0.00000 0.00000 0.00000 -0.00048 -0.00054 87 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 7 O 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 91 2S 0.00002 -0.00008 0.00018 0.00000 0.00000 92 2PX 0.00007 -0.00004 -0.00008 0.00000 0.00000 93 2PY -0.00009 -0.00001 -0.00002 0.00000 0.00000 94 2PZ -0.00011 -0.00001 0.00050 0.00000 0.00000 95 3S -0.00127 0.00023 0.00104 0.00000 0.00000 96 3PX 0.00033 0.00003 -0.00070 0.00000 0.00001 97 3PY -0.00114 0.00000 -0.00024 0.00001 0.00000 98 3PZ -0.00067 -0.00015 0.00209 0.00001 0.00000 99 4XX -0.00002 -0.00002 -0.00004 0.00000 0.00000 100 4YY -0.00003 -0.00002 -0.00001 0.00000 0.00000 101 4ZZ 0.00015 0.00000 0.00000 0.00000 0.00000 102 4XY -0.00001 0.00000 -0.00002 0.00000 0.00000 103 4XZ 0.00000 0.00001 -0.00002 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 105 8 H 1S -0.00001 0.00000 -0.00003 0.00000 0.00000 106 2S -0.00022 0.00010 -0.00040 0.00000 0.00000 107 9 O 1S 0.00001 0.00000 0.00001 0.00000 0.00000 108 2S -0.00002 -0.00003 -0.00015 0.00000 0.00000 109 2PX 0.00013 -0.00002 0.00023 0.00000 0.00000 110 2PY -0.00004 0.00000 -0.00004 0.00000 0.00000 111 2PZ -0.00024 -0.00012 0.00032 0.00000 0.00000 112 3S -0.00270 0.00037 -0.00227 0.00000 0.00000 113 3PX 0.00090 0.00018 0.00147 0.00001 0.00000 114 3PY -0.00060 -0.00002 -0.00031 0.00000 0.00000 115 3PZ -0.00201 -0.00094 0.00115 0.00001 0.00000 116 4XX 0.00005 -0.00001 0.00000 0.00000 0.00000 117 4YY 0.00003 -0.00001 0.00000 0.00000 0.00000 118 4ZZ 0.00008 -0.00004 0.00013 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00002 0.00001 0.00000 0.00000 0.00000 121 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 122 10 H 1S 0.00037 -0.00009 0.00080 0.00000 0.00000 123 2S 0.00652 0.00163 0.00255 0.00002 -0.00001 86 87 88 89 90 86 5ZZ 0.00802 87 5XY 0.00000 0.00017 88 5XZ 0.00000 0.00000 0.00164 89 5YZ 0.00000 0.00000 0.00000 0.00134 90 7 O 1S 0.00000 0.00000 0.00000 0.00000 2.07506 91 2S 0.00000 0.00000 0.00000 0.00000 -0.04123 92 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 3S -0.00002 0.00000 -0.00001 0.00000 -0.04064 96 3PX -0.00001 0.00000 -0.00001 0.00000 0.00000 97 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 98 3PZ -0.00003 0.00002 0.00001 0.00001 0.00000 99 4XX 0.00000 0.00000 0.00000 0.00000 -0.00067 100 4YY 0.00000 0.00000 0.00000 0.00000 -0.00044 101 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00041 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00109 106 2S 0.00000 0.00000 0.00000 0.00000 0.00095 107 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 -0.00001 0.00000 -0.00001 113 3PX -0.00004 0.00001 -0.00001 0.00001 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00003 115 3PZ -0.00002 0.00001 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00004 0.00001 0.00002 0.00001 0.00000 91 92 93 94 95 91 2S 0.50280 92 2PX 0.00000 0.60674 93 2PY 0.00000 0.00000 0.66875 94 2PZ 0.00000 0.00000 0.00000 0.75407 95 3S 0.44105 0.00000 0.00000 0.00000 0.77321 96 3PX 0.00000 0.17806 0.00000 0.00000 0.00000 97 3PY 0.00000 0.00000 0.21860 0.00000 0.00000 98 3PZ 0.00000 0.00000 0.00000 0.26252 0.00000 99 4XX 0.00484 0.00000 0.00000 0.00000 0.00379 100 4YY -0.00341 0.00000 0.00000 0.00000 -0.00911 101 4ZZ -0.00429 0.00000 0.00000 0.00000 -0.01249 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 8 H 1S 0.01904 0.06632 0.00003 0.02223 0.00625 106 2S -0.01250 0.01845 0.00010 0.00563 -0.05352 107 9 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 108 2S 0.00000 0.00000 -0.00001 0.00000 0.00038 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00007 110 2PY -0.00001 0.00000 -0.00008 0.00000 -0.00187 111 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 112 3S 0.00025 -0.00007 -0.00166 0.00011 0.00572 113 3PX 0.00004 0.00018 0.00006 0.00001 0.00047 114 3PY -0.00062 -0.00010 -0.00742 0.00005 -0.00961 115 3PZ -0.00002 0.00000 -0.00001 -0.00021 -0.00033 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 117 4YY 0.00000 0.00000 0.00002 0.00000 -0.00029 118 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00003 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 122 10 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00026 123 2S 0.00004 0.00009 0.00034 0.00046 -0.00050 96 97 98 99 100 96 3PX 0.21425 97 3PY 0.00000 0.29357 98 3PZ 0.00000 0.00000 0.36752 99 4XX 0.00000 0.00000 0.00000 0.00172 100 4YY 0.00000 0.00000 0.00000 -0.00009 0.00204 101 4ZZ 0.00000 0.00000 0.00000 0.00005 -0.00010 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 8 H 1S 0.07373 -0.00029 0.02823 0.00681 -0.00054 106 2S 0.03276 0.00006 0.01127 0.00333 -0.00061 107 9 O 1S 0.00000 0.00002 0.00000 0.00000 0.00000 108 2S -0.00005 -0.00051 0.00004 0.00000 0.00000 109 2PX 0.00002 0.00007 0.00001 0.00000 0.00000 110 2PY -0.00005 -0.00765 0.00005 0.00000 0.00002 111 2PZ 0.00000 -0.00009 -0.00012 0.00000 0.00000 112 3S -0.00060 -0.00750 0.00083 -0.00002 -0.00030 113 3PX 0.00096 0.00026 0.00006 0.00000 -0.00001 114 3PY -0.00036 -0.03473 0.00024 -0.00004 0.00011 115 3PZ 0.00002 -0.00029 -0.00155 0.00000 -0.00001 116 4XX 0.00000 0.00007 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00007 -0.00003 0.00000 0.00003 118 4ZZ 0.00001 -0.00005 0.00000 0.00000 0.00000 119 4XY 0.00004 -0.00001 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 121 4YZ 0.00000 -0.00004 -0.00001 0.00000 0.00000 122 10 H 1S 0.00006 -0.00060 0.00008 0.00000 0.00000 123 2S 0.00056 0.00134 0.00250 0.00002 0.00000 101 102 103 104 105 101 4ZZ 0.00250 102 4XY 0.00000 0.00117 103 4XZ 0.00000 0.00000 0.00163 104 4YZ 0.00000 0.00000 0.00000 0.00136 105 8 H 1S 0.00197 -0.00015 0.00498 -0.00005 0.19344 106 2S 0.00182 -0.00002 0.00041 0.00000 0.05741 107 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00003 -0.00002 0.00000 0.00000 -0.00008 113 3PX 0.00001 0.00004 0.00000 0.00000 0.00002 114 3PY 0.00011 -0.00001 0.00000 -0.00004 -0.00044 115 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00004 0.00001 0.00000 0.00001 -0.00005 106 107 108 109 110 106 2S 0.05641 107 9 O 1S -0.00001 2.07522 108 2S 0.00014 -0.04147 0.50547 109 2PX 0.00044 0.00000 0.00000 0.73562 110 2PY 0.00039 0.00000 0.00000 0.00000 0.67527 111 2PZ 0.00005 0.00000 0.00000 0.00000 0.00000 112 3S 0.00056 -0.04032 0.44153 0.00000 0.00000 113 3PX 0.00235 0.00000 0.00000 0.25932 0.00000 114 3PY 0.00190 0.00000 0.00000 0.00000 0.21925 115 3PZ 0.00019 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 -0.00045 -0.00346 0.00000 0.00000 117 4YY 0.00000 -0.00043 -0.00381 0.00000 0.00000 118 4ZZ -0.00003 -0.00064 0.00385 0.00000 0.00000 119 4XY 0.00003 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 10 H 1S -0.00004 -0.00105 0.01791 0.00328 -0.00001 123 2S -0.00046 0.00109 -0.01465 0.00128 0.00001 111 112 113 114 115 111 2PZ 0.61483 112 3S 0.00000 0.76044 113 3PX 0.00000 0.00000 0.37154 114 3PY 0.00000 0.00000 0.00000 0.29055 115 3PZ 0.18052 0.00000 0.00000 0.00000 0.21511 116 4XX 0.00000 -0.00514 0.00000 0.00000 0.00000 117 4YY 0.00000 -0.01030 0.00000 0.00000 0.00000 118 4ZZ 0.00000 -0.00123 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 10 H 1S 0.08463 0.00863 0.00253 -0.00008 0.09931 123 2S 0.02208 -0.05848 0.00198 0.00000 0.04030 116 117 118 119 120 116 4XX 0.00072 117 4YY -0.00002 0.00223 118 4ZZ -0.00011 -0.00019 0.00389 119 4XY 0.00000 0.00000 0.00000 0.00111 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00115 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 10 H 1S -0.00088 -0.00059 0.01380 0.00000 0.00025 123 2S -0.00052 -0.00048 0.00589 0.00000 0.00003 121 122 123 121 4YZ 0.00149 122 10 H 1S -0.00004 0.19197 123 2S 0.00000 0.05632 0.06068 Gross orbital populations: 1 1 1 C 1S 1.99215 2 2S 0.70293 3 2PX 0.63871 4 2PY 0.58440 5 2PZ 0.74833 6 3S 0.39192 7 3PX 0.15839 8 3PY 0.10347 9 3PZ 0.27914 10 4XX 0.00079 11 4YY 0.01299 12 4ZZ 0.00994 13 4XY 0.02666 14 4XZ 0.01272 15 4YZ 0.01477 16 2 C 1S 1.99256 17 2S 0.70615 18 2PX 0.69162 19 2PY 0.57302 20 2PZ 0.59033 21 3S 0.74313 22 3PX 0.31401 23 3PY 0.31045 24 3PZ 0.32250 25 4XX 0.00168 26 4YY 0.00627 27 4ZZ 0.00595 28 4XY 0.01475 29 4XZ 0.01224 30 4YZ 0.01189 31 3 H 1S 0.53574 32 2S 0.28730 33 4 Cl 1S 1.99865 34 2S 1.98804 35 2PX 1.99127 36 2PY 1.98946 37 2PZ 1.99221 38 3S 1.47697 39 3PX 1.22904 40 3PY 1.05718 41 3PZ 1.30436 42 4S 0.51471 43 4PX 0.50081 44 4PY 0.32645 45 4PZ 0.58837 46 5XX -0.01503 47 5YY 0.00042 48 5ZZ -0.01927 49 5XY 0.01103 50 5XZ 0.00180 51 5YZ 0.00421 52 5 Cl 1S 1.99865 53 2S 1.98805 54 2PX 1.99136 55 2PY 1.98955 56 2PZ 1.99206 57 3S 1.47656 58 3PX 1.23507 59 3PY 1.06526 60 3PZ 1.29031 61 4S 0.51637 62 4PX 0.50988 63 4PY 0.33595 64 4PZ 0.57465 65 5XX -0.01540 66 5YY -0.00051 67 5ZZ -0.01865 68 5XY 0.01017 69 5XZ 0.00224 70 5YZ 0.00509 71 6 Cl 1S 1.99865 72 2S 1.98808 73 2PX 1.99231 74 2PY 1.99248 75 2PZ 1.98812 76 3S 1.47511 77 3PX 1.31884 78 3PY 1.33430 79 3PZ 0.93859 80 4S 0.52273 81 4PX 0.60890 82 4PY 0.61628 83 4PZ 0.21735 84 5XX -0.02006 85 5YY -0.02184 86 5ZZ 0.01546 87 5XY 0.00045 88 5XZ 0.00461 89 5YZ 0.00360 90 7 O 1S 1.99243 91 2S 0.90047 92 2PX 0.89800 93 2PY 0.96835 94 2PZ 1.06436 95 3S 0.97925 96 3PX 0.51101 97 3PY 0.56585 98 3PZ 0.67582 99 4XX 0.01829 100 4YY 0.00003 101 4ZZ -0.00730 102 4XY 0.00314 103 4XZ 0.00810 104 4YZ 0.00516 105 8 H 1S 0.47099 106 2S 0.11741 107 9 O 1S 1.99243 108 2S 0.90320 109 2PX 1.04082 110 2PY 0.97601 111 2PZ 0.90964 112 3S 0.97361 113 3PX 0.66493 114 3PY 0.56757 115 3PZ 0.52482 116 4XX -0.00651 117 4YY -0.00114 118 4ZZ 0.02357 119 4XY 0.00590 120 4XZ 0.00202 121 4YZ 0.00271 122 10 H 1S 0.46782 123 2S 0.12300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.745435 0.209251 0.390692 -0.051043 -0.056459 -0.036447 2 C 0.209251 5.649626 -0.067441 0.212200 0.226941 0.183228 3 H 0.390692 -0.067441 0.578491 0.002791 0.001732 0.005969 4 Cl -0.051043 0.212200 0.002791 16.908802 -0.070564 -0.067381 5 Cl -0.056459 0.226941 0.001732 -0.070564 16.908703 -0.070275 6 Cl -0.036447 0.183228 0.005969 -0.067381 -0.070275 16.945498 7 O 0.249443 -0.067057 -0.039134 0.003284 0.003021 0.001255 8 H -0.019376 0.009603 -0.005490 -0.000582 -0.000246 -0.000710 9 O 0.264568 -0.047120 -0.052655 0.003006 0.003027 -0.005291 10 H -0.018751 -0.012675 0.008086 0.000179 0.000785 0.018126 7 8 9 10 1 C 0.249443 -0.019376 0.264568 -0.018751 2 C -0.067057 0.009603 -0.047120 -0.012675 3 H -0.039134 -0.005490 -0.052655 0.008086 4 Cl 0.003284 -0.000582 0.003006 0.000179 5 Cl 0.003021 -0.000246 0.003027 0.000785 6 Cl 0.001255 -0.000710 -0.005291 0.018126 7 O 8.258484 0.235604 -0.066036 0.004109 8 H 0.235604 0.364682 0.005454 -0.000546 9 O -0.066036 0.005454 8.248390 0.226231 10 H 0.004109 -0.000546 0.226231 0.365278 Mulliken atomic charges: 1 1 C 0.322687 2 C -0.296555 3 H 0.176960 4 Cl 0.059307 5 Cl 0.053335 6 Cl 0.026029 7 O -0.582974 8 H 0.411608 9 O -0.579573 10 H 0.409177 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.499647 2 C -0.296555 3 H 0.000000 4 Cl 0.059307 5 Cl 0.053335 6 Cl 0.026029 7 O -0.171367 8 H 0.000000 9 O -0.170395 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.819405 2 C 1.024677 3 H -0.048343 4 Cl -0.355492 5 Cl -0.347314 6 Cl -0.373004 7 O -0.631470 8 H 0.267905 9 O -0.647339 10 H 0.290975 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.771062 2 C 1.024677 3 H 0.000000 4 Cl -0.355492 5 Cl -0.347314 6 Cl -0.373004 7 O -0.363564 8 H 0.000000 9 O -0.356364 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1164.8799 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1064 Y= 0.2029 Z= -0.6538 Tot= 2.2148 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.2115 YY= -63.2337 ZZ= -58.4051 XY= -1.7122 XZ= 0.5217 YZ= -3.2001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7386 YY= -4.2836 ZZ= 0.5450 XY= -1.7122 XZ= 0.5217 YZ= -3.2001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.4758 YYY= 0.6529 ZZZ= -0.3002 XYY= 1.7205 XXY= 8.1971 XXZ= -2.8343 XZZ= -7.7467 YZZ= 1.0084 YYZ= 0.0035 XYZ= 8.5255 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -494.2057 YYYY= -464.9974 ZZZZ= -351.3170 XXXY= -28.2537 XXXZ= 9.2771 YYYX= -2.9796 YYYZ= -4.8388 ZZZX= 5.2026 ZZZY= -2.9615 XXYY= -156.7209 XXZZ= -147.2173 YYZZ= -141.2575 XXYZ= -20.9562 YYXZ= -6.8157 ZZXY= -4.0354 N-N= 5.703257766081D+02 E-N=-4.957111929426D+03 KE= 1.602895940526D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.57102 136.90699 2 (A)--O -101.56800 136.90701 3 (A)--O -101.56759 136.90702 4 (A)--O -19.18353 29.02751 5 (A)--O -19.18285 29.02772 6 (A)--O -10.37709 15.89538 7 (A)--O -10.33048 15.89143 8 (A)--O -9.48777 21.54681 9 (A)--O -9.48480 21.54692 10 (A)--O -9.48434 21.54696 11 (A)--O -7.25229 20.53216 12 (A)--O -7.24951 20.53157 13 (A)--O -7.24908 20.53159 14 (A)--O -7.24173 20.55173 15 (A)--O -7.24124 20.55304 16 (A)--O -7.23852 20.55309 17 (A)--O -7.23827 20.55305 18 (A)--O -7.23809 20.55318 19 (A)--O -7.23777 20.55294 20 (A)--O -1.10191 2.34903 21 (A)--O -1.02765 2.71822 22 (A)--O -0.94343 2.32010 23 (A)--O -0.84322 3.06991 24 (A)--O -0.84026 3.09164 25 (A)--O -0.73121 2.10835 26 (A)--O -0.62134 2.11965 27 (A)--O -0.58262 1.99809 28 (A)--O -0.52102 1.72103 29 (A)--O -0.50660 1.81969 30 (A)--O -0.46968 2.11277 31 (A)--O -0.45803 2.04184 32 (A)--O -0.44137 2.29433 33 (A)--O -0.37238 2.26591 34 (A)--O -0.35862 2.23246 35 (A)--O -0.35500 2.30433 36 (A)--O -0.34331 2.33081 37 (A)--O -0.32890 2.41147 38 (A)--O -0.32744 2.38529 39 (A)--O -0.32337 2.49404 40 (A)--O -0.31011 2.57475 41 (A)--O -0.29953 2.56811 42 (A)--V -0.04224 2.62901 43 (A)--V -0.00402 2.19082 44 (A)--V 0.00057 2.31544 45 (A)--V 0.06678 1.37417 46 (A)--V 0.08299 1.41753 47 (A)--V 0.13219 1.29045 48 (A)--V 0.15975 1.98590 49 (A)--V 0.20582 2.08807 50 (A)--V 0.23011 2.96603 51 (A)--V 0.29864 2.21717 52 (A)--V 0.36232 2.50419 53 (A)--V 0.37026 2.48474 54 (A)--V 0.40210 2.72186 55 (A)--V 0.40809 2.78708 56 (A)--V 0.42071 2.83337 57 (A)--V 0.42752 2.58176 58 (A)--V 0.47003 2.83446 59 (A)--V 0.47918 2.71448 60 (A)--V 0.49842 2.16439 61 (A)--V 0.49993 2.30682 62 (A)--V 0.50847 2.49111 63 (A)--V 0.51497 2.34396 64 (A)--V 0.53495 2.36688 65 (A)--V 0.55622 2.36306 66 (A)--V 0.58535 2.32924 67 (A)--V 0.64178 2.52075 68 (A)--V 0.65826 2.43254 69 (A)--V 0.75309 2.58447 70 (A)--V 0.77322 2.64974 71 (A)--V 0.80218 2.53871 72 (A)--V 0.81670 2.78095 73 (A)--V 0.82966 3.02587 74 (A)--V 0.83795 2.64617 75 (A)--V 0.84542 2.68530 76 (A)--V 0.84646 2.71559 77 (A)--V 0.85355 2.68104 78 (A)--V 0.86965 2.70808 79 (A)--V 0.87977 2.86839 80 (A)--V 0.88699 2.75357 81 (A)--V 0.92234 2.80168 82 (A)--V 0.94982 2.97330 83 (A)--V 0.97974 2.92614 84 (A)--V 0.99175 3.05787 85 (A)--V 1.00928 3.08519 86 (A)--V 1.04059 2.94915 87 (A)--V 1.04817 3.06124 88 (A)--V 1.06768 3.20706 89 (A)--V 1.11401 3.02864 90 (A)--V 1.16243 2.92476 91 (A)--V 1.16853 2.83959 92 (A)--V 1.24853 2.81178 93 (A)--V 1.32825 3.10418 94 (A)--V 1.40719 2.89462 95 (A)--V 1.43915 2.85520 96 (A)--V 1.48118 2.77682 97 (A)--V 1.58616 3.02044 98 (A)--V 1.68736 3.02455 99 (A)--V 1.69365 3.03117 100 (A)--V 1.74696 3.05604 101 (A)--V 1.75477 3.18629 102 (A)--V 1.78325 3.07317 103 (A)--V 1.89002 3.32064 104 (A)--V 1.89985 3.36572 105 (A)--V 2.04587 3.65706 106 (A)--V 2.06785 3.78033 107 (A)--V 2.10907 3.82120 108 (A)--V 2.14229 3.84975 109 (A)--V 2.24858 3.69843 110 (A)--V 2.33738 3.81051 111 (A)--V 2.38840 3.76109 112 (A)--V 2.52620 3.92051 113 (A)--V 2.56142 4.09443 114 (A)--V 2.63110 4.12588 115 (A)--V 2.85020 4.65284 116 (A)--V 2.88217 4.64126 117 (A)--V 3.74600 10.46334 118 (A)--V 3.78060 10.64812 119 (A)--V 4.01996 11.88407 120 (A)--V 4.26974 14.25390 121 (A)--V 4.27320 14.82918 122 (A)--V 4.29018 13.42841 123 (A)--V 4.40575 10.87532 Total kinetic energy from orbitals= 1.602895940526D+03 Exact polarizability: 55.738 0.564 61.506 -4.196 -0.422 58.186 Approx polarizability: 75.553 2.376 94.354 -9.117 0.693 88.599 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007781 -0.000064129 -0.000004535 2 6 -0.000091966 0.000015276 0.000002472 3 1 0.000004932 -0.000010883 0.000009168 4 17 0.000015340 0.000025657 -0.000005288 5 17 -0.000001485 -0.000018357 0.000018283 6 17 0.000038320 0.000020362 -0.000024288 7 8 0.000006146 0.000014796 -0.000002938 8 1 0.000009754 -0.000007769 -0.000018380 9 8 0.000018372 0.000020236 0.000020061 10 1 -0.000007195 0.000004812 0.000005445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091966 RMS 0.000025297 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000008( 1) -0.000064( 11) -0.000005( 21) 2 C -0.000092( 2) 0.000015( 12) 0.000002( 22) 3 H 0.000005( 3) -0.000011( 13) 0.000009( 23) 4 Cl 0.000015( 4) 0.000026( 14) -0.000005( 24) 5 Cl -0.000001( 5) -0.000018( 15) 0.000018( 25) 6 Cl 0.000038( 6) 0.000020( 16) -0.000024( 26) 7 O 0.000006( 7) 0.000015( 17) -0.000003( 27) 8 H 0.000010( 8) -0.000008( 18) -0.000018( 28) 9 O 0.000018( 9) 0.000020( 19) 0.000020( 29) 10 H -0.000007( 10) 0.000005( 20) 0.000005( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000091966 RMS 0.000025297 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 123 basis functions, 280 primitive gaussians, 123 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 570.3257766081 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 The nuclear repulsion energy is now 570.3257766081 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -1609.02106110 A.U. after 10 cycles Convg = 0.4069D-08 -V/T = 2.0038 S**2 = 0.0000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 123 NOA= 41 NOB= 41 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.08D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 58.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.57154-101.57029-101.56986 -19.17945 -19.17839 Alpha occ. eigenvalues -- -10.37798 -10.32793 -9.48826 -9.48713 -9.48664 Alpha occ. eigenvalues -- -7.25280 -7.25180 -7.25135 -7.24220 -7.24173 Alpha occ. eigenvalues -- -7.24087 -7.24063 -7.24041 -7.24010 -1.09792 Alpha occ. eigenvalues -- -1.02335 -0.94467 -0.84422 -0.84253 -0.72950 Alpha occ. eigenvalues -- -0.61993 -0.58000 -0.51892 -0.50598 -0.47043 Alpha occ. eigenvalues -- -0.45770 -0.43770 -0.36988 -0.35947 -0.35640 Alpha occ. eigenvalues -- -0.34215 -0.32984 -0.32605 -0.32446 -0.31149 Alpha occ. eigenvalues -- -0.29745 Alpha virt. eigenvalues -- -0.04401 -0.00467 -0.00096 0.07334 0.08819 Alpha virt. eigenvalues -- 0.13471 0.16069 0.20850 0.23331 0.29606 Alpha virt. eigenvalues -- 0.36040 0.36821 0.40085 0.40569 0.41829 Alpha virt. eigenvalues -- 0.42562 0.46883 0.47929 0.49651 0.49758 Alpha virt. eigenvalues -- 0.50747 0.51478 0.53463 0.55787 0.58542 Alpha virt. eigenvalues -- 0.64106 0.65868 0.75705 0.77729 0.80235 Alpha virt. eigenvalues -- 0.81756 0.83101 0.83742 0.84502 0.84617 Alpha virt. eigenvalues -- 0.85220 0.86860 0.88031 0.88550 0.92315 Alpha virt. eigenvalues -- 0.95151 0.98030 0.99526 1.01147 1.04156 Alpha virt. eigenvalues -- 1.04835 1.06918 1.11687 1.16189 1.16975 Alpha virt. eigenvalues -- 1.24889 1.32954 1.40929 1.44075 1.48364 Alpha virt. eigenvalues -- 1.58887 1.69005 1.69633 1.74979 1.75573 Alpha virt. eigenvalues -- 1.78639 1.89385 1.90083 2.04723 2.06772 Alpha virt. eigenvalues -- 2.11067 2.14519 2.25121 2.34042 2.39225 Alpha virt. eigenvalues -- 2.52943 2.56438 2.63430 2.85390 2.88583 Alpha virt. eigenvalues -- 3.75050 3.78441 4.01976 4.26834 4.27081 Alpha virt. eigenvalues -- 4.29032 4.40676 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.740544 0.205416 0.390972 -0.050687 -0.056388 -0.036412 2 C 0.205416 5.658187 -0.068580 0.209397 0.225020 0.184166 3 H 0.390972 -0.068580 0.579919 0.002786 0.001755 0.005984 4 Cl -0.050687 0.209397 0.002786 16.918564 -0.070553 -0.067291 5 Cl -0.056388 0.225020 0.001755 -0.070553 16.917581 -0.070192 6 Cl -0.036412 0.184166 0.005984 -0.067291 -0.070192 16.942882 7 O 0.251818 -0.067640 -0.039095 0.003476 0.003031 0.001513 8 H -0.019105 0.009487 -0.005379 -0.000594 -0.000245 -0.000699 9 O 0.266733 -0.047078 -0.052784 0.003026 0.003259 -0.005010 10 H -0.018423 -0.012820 0.008038 0.000173 0.000743 0.017538 7 8 9 10 1 C 0.251818 -0.019105 0.266733 -0.018423 2 C -0.067640 0.009487 -0.047078 -0.012820 3 H -0.039095 -0.005379 -0.052784 0.008038 4 Cl 0.003476 -0.000594 0.003026 0.000173 5 Cl 0.003031 -0.000245 0.003259 0.000743 6 Cl 0.001513 -0.000699 -0.005010 0.017538 7 O 8.255387 0.237149 -0.066211 0.004035 8 H 0.237149 0.357836 0.005287 -0.000532 9 O -0.066211 0.005287 8.242402 0.227123 10 H 0.004035 -0.000532 0.227123 0.362288 Mulliken atomic charges: 1 1 C 0.325532 2 C -0.295554 3 H 0.176384 4 Cl 0.051703 5 Cl 0.045990 6 Cl 0.027522 7 O -0.583463 8 H 0.416795 9 O -0.576746 10 H 0.411836 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.501916 2 C -0.295554 3 H 0.000000 4 Cl 0.051703 5 Cl 0.045990 6 Cl 0.027522 7 O -0.166668 8 H 0.000000 9 O -0.164910 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.819828 2 C 1.028182 3 H -0.048899 4 Cl -0.364690 5 Cl -0.355202 6 Cl -0.369650 7 O -0.634183 8 H 0.275898 9 O -0.644148 10 H 0.292866 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.770929 2 C 1.028182 3 H 0.000000 4 Cl -0.364690 5 Cl -0.355202 6 Cl -0.369650 7 O -0.358285 8 H 0.000000 9 O -0.351282 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1164.8719 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3740 Y= 0.2001 Z= -0.6335 Tot= 2.4653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.1293 YY= -63.3219 ZZ= -58.3883 XY= -1.7307 XZ= 0.5926 YZ= -3.2227 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8172 YY= -4.3754 ZZ= 0.5582 XY= -1.7307 XZ= 0.5926 YZ= -3.2227 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.9885 YYY= 0.6425 ZZZ= -0.1929 XYY= 1.1224 XXY= 8.2503 XXZ= -2.8854 XZZ= -8.0674 YZZ= 1.0170 YYZ= 0.0772 XYZ= 8.5671 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -492.8283 YYYY= -465.6935 ZZZZ= -351.1643 XXXY= -28.5459 XXXZ= 9.9850 YYYX= -3.0643 YYYZ= -4.8999 ZZZX= 5.2048 ZZZY= -3.0189 XXYY= -156.8666 XXZZ= -147.1106 YYZZ= -141.3363 XXYZ= -21.1087 YYXZ= -6.5454 ZZXY= -4.0507 N-N= 5.703257766081D+02 E-N=-4.957116807232D+03 KE= 1.602894103266D+03 Exact polarizability: 55.712 0.607 61.533 -4.234 -0.401 58.184 Approx polarizability: 75.532 2.448 94.364 -9.179 0.715 88.607 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002090578 0.000039860 -0.000115504 2 6 -0.001063974 -0.000021154 0.000965289 3 1 0.000069056 -0.000054484 -0.000094348 4 17 0.000531111 0.000478443 -0.000149666 5 17 0.000489856 -0.000411832 -0.000150161 6 17 0.000380516 0.000085930 -0.000335099 7 8 0.001292715 -0.000475185 -0.000183959 8 1 -0.000460479 0.000093101 0.000115477 9 8 0.001644797 0.000296338 0.000015667 10 1 -0.000793021 -0.000031016 -0.000067697 ------------------------------------------------------------------- Cartesian Forces: Max 0.002090578 RMS 0.000665557 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 123 basis functions, 280 primitive gaussians, 123 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 570.3257766081 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 The nuclear repulsion energy is now 570.3257766081 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -1609.01792903 A.U. after 10 cycles Convg = 0.4046D-08 -V/T = 2.0038 S**2 = 0.0000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 123 NOA= 41 NOB= 41 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.98D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 58.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.57051-101.56572-101.56533 -19.18764 -19.18734 Alpha occ. eigenvalues -- -10.37621 -10.33304 -9.48730 -9.48248 -9.48204 Alpha occ. eigenvalues -- -7.25179 -7.24724 -7.24683 -7.24126 -7.24077 Alpha occ. eigenvalues -- -7.23618 -7.23594 -7.23577 -7.23545 -1.10592 Alpha occ. eigenvalues -- -1.03195 -0.94221 -0.84222 -0.83799 -0.73299 Alpha occ. eigenvalues -- -0.62288 -0.58519 -0.52322 -0.50730 -0.46911 Alpha occ. eigenvalues -- -0.45823 -0.44480 -0.37509 -0.35848 -0.35380 Alpha occ. eigenvalues -- -0.34412 -0.32909 -0.32803 -0.32177 -0.30903 Alpha occ. eigenvalues -- -0.30075 Alpha virt. eigenvalues -- -0.04052 -0.00346 0.00206 0.06025 0.07779 Alpha virt. eigenvalues -- 0.12970 0.15878 0.20317 0.22690 0.30117 Alpha virt. eigenvalues -- 0.36410 0.37221 0.40311 0.41064 0.42308 Alpha virt. eigenvalues -- 0.42963 0.47101 0.47913 0.50035 0.50226 Alpha virt. eigenvalues -- 0.50951 0.51516 0.53533 0.55455 0.58537 Alpha virt. eigenvalues -- 0.64250 0.65788 0.74898 0.76902 0.80201 Alpha virt. eigenvalues -- 0.81583 0.82777 0.83829 0.84548 0.84720 Alpha virt. eigenvalues -- 0.85524 0.87071 0.87945 0.88859 0.92125 Alpha virt. eigenvalues -- 0.94820 0.97905 0.98835 1.00716 1.03908 Alpha virt. eigenvalues -- 1.04820 1.06673 1.11115 1.16272 1.16757 Alpha virt. eigenvalues -- 1.24822 1.32696 1.40508 1.43757 1.47873 Alpha virt. eigenvalues -- 1.58345 1.68446 1.69111 1.74409 1.75388 Alpha virt. eigenvalues -- 1.78012 1.88614 1.89891 2.04439 2.06795 Alpha virt. eigenvalues -- 2.10757 2.13943 2.24594 2.33435 2.38455 Alpha virt. eigenvalues -- 2.52298 2.55846 2.62792 2.84649 2.87851 Alpha virt. eigenvalues -- 3.74148 3.77675 4.02016 4.27112 4.27557 Alpha virt. eigenvalues -- 4.29001 4.40479 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.750903 0.212744 0.390400 -0.051377 -0.056515 -0.036457 2 C 0.212744 5.641758 -0.066301 0.214830 0.228742 0.182197 3 H 0.390400 -0.066301 0.577067 0.002797 0.001710 0.005956 4 Cl -0.051377 0.214830 0.002797 16.899177 -0.070562 -0.067475 5 Cl -0.056515 0.228742 0.001710 -0.070562 16.899909 -0.070364 6 Cl -0.036457 0.182197 0.005956 -0.067475 -0.070364 16.948151 7 O 0.246979 -0.066452 -0.039177 0.003097 0.003014 0.000996 8 H -0.019654 0.009718 -0.005603 -0.000570 -0.000247 -0.000721 9 O 0.262285 -0.047141 -0.052532 0.002987 0.002798 -0.005581 10 H -0.019078 -0.012526 0.008133 0.000186 0.000829 0.018737 7 8 9 10 1 C 0.246979 -0.019654 0.262285 -0.019078 2 C -0.066452 0.009718 -0.047141 -0.012526 3 H -0.039177 -0.005603 -0.052532 0.008133 4 Cl 0.003097 -0.000570 0.002987 0.000186 5 Cl 0.003014 -0.000247 0.002798 0.000829 6 Cl 0.000996 -0.000721 -0.005581 0.018737 7 O 8.261677 0.233955 -0.065859 0.004182 8 H 0.233955 0.371700 0.005624 -0.000559 9 O -0.065859 0.005624 8.254475 0.225287 10 H 0.004182 -0.000559 0.225287 0.368322 Mulliken atomic charges: 1 1 C 0.319771 2 C -0.297570 3 H 0.177551 4 Cl 0.066911 5 Cl 0.060687 6 Cl 0.024563 7 O -0.582413 8 H 0.406357 9 O -0.582344 10 H 0.406488 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.497322 2 C -0.297570 3 H 0.000000 4 Cl 0.066911 5 Cl 0.060687 6 Cl 0.024563 7 O -0.176056 8 H 0.000000 9 O -0.175856 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.818679 2 C 1.021586 3 H -0.047742 4 Cl -0.346398 5 Cl -0.339458 6 Cl -0.376467 7 O -0.628563 8 H 0.259755 9 O -0.650526 10 H 0.289134 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.770937 2 C 1.021586 3 H 0.000000 4 Cl -0.346398 5 Cl -0.339458 6 Cl -0.376467 7 O -0.368809 8 H 0.000000 9 O -0.361391 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1164.8900 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8386 Y= 0.2055 Z= -0.6739 Tot= 1.9689 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.2957 YY= -63.1461 ZZ= -58.4221 XY= -1.6932 XZ= 0.4508 YZ= -3.1769 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6590 YY= -4.1915 ZZ= 0.5325 XY= -1.6932 XZ= 0.4508 YZ= -3.1769 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.9595 YYY= 0.6625 ZZZ= -0.4067 XYY= 2.3181 XXY= 8.1415 XXZ= -2.7818 XZZ= -7.4250 YZZ= 0.9995 YYZ= -0.0698 XYZ= 8.4827 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -495.6100 YYYY= -464.3077 ZZZZ= -351.4715 XXXY= -27.9543 XXXZ= 8.5661 YYYX= -2.8941 YYYZ= -4.7764 ZZZX= 5.2005 ZZZY= -2.9030 XXYY= -156.5815 XXZZ= -147.3281 YYZZ= -141.1801 XXYZ= -20.8000 YYXZ= -7.0857 ZZXY= -4.0193 N-N= 5.703257766081D+02 E-N=-4.957106386757D+03 KE= 1.602897704860D+03 Exact polarizability: 55.779 0.522 61.488 -4.159 -0.443 58.193 Approx polarizability: 75.607 2.310 94.360 -9.052 0.673 88.600 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002080105 -0.000170038 0.000090447 2 6 0.000975234 0.000049419 -0.000800385 3 1 -0.000044546 0.000032125 0.000092896 4 17 -0.000500263 -0.000417647 0.000115296 5 17 -0.000439611 0.000369033 0.000167788 6 17 -0.000393600 -0.000045823 0.000250374 7 8 -0.001273786 0.000507303 0.000184499 8 1 0.000406011 -0.000107359 -0.000161775 9 8 -0.001601334 -0.000258762 -0.000033734 10 1 0.000791789 0.000041750 0.000094593 ------------------------------------------------------------------- Cartesian Forces: Max 0.002080105 RMS 0.000642170 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 123 basis functions, 280 primitive gaussians, 123 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 570.3257766081 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 The nuclear repulsion energy is now 570.3257766081 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -1609.01935451 A.U. after 9 cycles Convg = 0.4942D-08 -V/T = 2.0038 S**2 = 0.0000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 123 NOA= 41 NOB= 41 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.36D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 58.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.57087-101.56968-101.56591 -19.18474 -19.18200 Alpha occ. eigenvalues -- -10.37705 -10.33055 -9.48762 -9.48651 -9.48263 Alpha occ. eigenvalues -- -7.25214 -7.25118 -7.24742 -7.24157 -7.24109 Alpha occ. eigenvalues -- -7.24029 -7.23997 -7.23631 -7.23607 -1.10208 Alpha occ. eigenvalues -- -1.02781 -0.94342 -0.84357 -0.83980 -0.73132 Alpha occ. eigenvalues -- -0.62093 -0.58323 -0.52074 -0.50724 -0.46923 Alpha occ. eigenvalues -- -0.45822 -0.44152 -0.37214 -0.35819 -0.35555 Alpha occ. eigenvalues -- -0.34375 -0.32912 -0.32797 -0.32197 -0.31003 Alpha occ. eigenvalues -- -0.29991 Alpha virt. eigenvalues -- -0.04220 -0.00374 0.00013 0.06490 0.08464 Alpha virt. eigenvalues -- 0.13204 0.15975 0.20545 0.23005 0.29864 Alpha virt. eigenvalues -- 0.36233 0.36982 0.40265 0.40776 0.42112 Alpha virt. eigenvalues -- 0.42768 0.47010 0.47901 0.49802 0.49976 Alpha virt. eigenvalues -- 0.50906 0.51526 0.53495 0.55602 0.58542 Alpha virt. eigenvalues -- 0.64187 0.65813 0.75196 0.77408 0.80251 Alpha virt. eigenvalues -- 0.81578 0.82988 0.83750 0.84570 0.84707 Alpha virt. eigenvalues -- 0.85403 0.86950 0.87941 0.88714 0.92186 Alpha virt. eigenvalues -- 0.94911 0.97988 0.99248 1.00829 1.04112 Alpha virt. eigenvalues -- 1.04876 1.06643 1.11531 1.16247 1.16884 Alpha virt. eigenvalues -- 1.24894 1.32751 1.40606 1.43949 1.48103 Alpha virt. eigenvalues -- 1.58674 1.68744 1.69273 1.74755 1.75434 Alpha virt. eigenvalues -- 1.78304 1.88996 1.89992 2.04576 2.06774 Alpha virt. eigenvalues -- 2.10872 2.14266 2.24849 2.33766 2.38801 Alpha virt. eigenvalues -- 2.52623 2.56096 2.63113 2.85073 2.88156 Alpha virt. eigenvalues -- 3.74422 3.78193 4.02009 4.26898 4.27412 Alpha virt. eigenvalues -- 4.29018 4.40569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.746047 0.208353 0.391151 -0.050950 -0.056414 -0.036254 2 C 0.208353 5.650838 -0.067472 0.207289 0.231051 0.183257 3 H 0.391151 -0.067472 0.578313 0.002785 0.001754 0.005969 4 Cl -0.050950 0.207289 0.002785 16.925818 -0.070573 -0.067382 5 Cl -0.056414 0.231051 0.001754 -0.070573 16.892709 -0.070221 6 Cl -0.036254 0.183257 0.005969 -0.067382 -0.070221 16.945290 7 O 0.245046 -0.066362 -0.039500 0.003472 0.003001 0.001273 8 H -0.019523 0.009679 -0.005501 -0.000609 -0.000245 -0.000714 9 O 0.268700 -0.047389 -0.052486 0.003023 0.002811 -0.005260 10 H -0.018635 -0.012611 0.008034 0.000182 0.000760 0.017754 7 8 9 10 1 C 0.245046 -0.019523 0.268700 -0.018635 2 C -0.066362 0.009679 -0.047389 -0.012611 3 H -0.039500 -0.005501 -0.052486 0.008034 4 Cl 0.003472 -0.000609 0.003023 0.000182 5 Cl 0.003001 -0.000245 0.002811 0.000760 6 Cl 0.001273 -0.000714 -0.005260 0.017754 7 O 8.266918 0.235072 -0.065922 0.003888 8 H 0.235072 0.366937 0.005632 -0.000543 9 O -0.065922 0.005632 8.239236 0.226884 10 H 0.003888 -0.000543 0.226884 0.363393 Mulliken atomic charges: 1 1 C 0.322480 2 C -0.296631 3 H 0.176954 4 Cl 0.046945 5 Cl 0.065368 6 Cl 0.026288 7 O -0.586886 8 H 0.409815 9 O -0.575228 10 H 0.410895 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.499434 2 C -0.296631 3 H 0.000000 4 Cl 0.046945 5 Cl 0.065368 6 Cl 0.026288 7 O -0.177071 8 H 0.000000 9 O -0.164333 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.819479 2 C 1.025193 3 H -0.048091 4 Cl -0.370739 5 Cl -0.333257 6 Cl -0.372384 7 O -0.634852 8 H 0.264897 9 O -0.642809 10 H 0.292563 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.771388 2 C 1.025193 3 H 0.000000 4 Cl -0.370739 5 Cl -0.333257 6 Cl -0.372384 7 O -0.369955 8 H 0.000000 9 O -0.350246 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1164.8901 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1092 Y= -0.0925 Z= -0.6518 Tot= 2.2095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.2260 YY= -63.2445 ZZ= -58.3934 XY= -1.7999 XZ= 0.5023 YZ= -3.1086 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7286 YY= -4.2899 ZZ= 0.5612 XY= -1.7999 XZ= 0.5023 YZ= -3.1086 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.4506 YYY= -0.7132 ZZZ= -0.2941 XYY= 1.7092 XXY= 7.4183 XXZ= -2.8024 XZZ= -7.7419 YZZ= 0.6859 YYZ= -0.0030 XYZ= 8.6019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -494.4200 YYYY= -465.1148 ZZZZ= -351.2473 XXXY= -28.2787 XXXZ= 9.1390 YYYX= -3.8274 YYYZ= -4.2342 ZZZX= 5.1579 ZZZY= -2.9050 XXYY= -156.7979 XXZZ= -147.2196 YYZZ= -141.2175 XXYZ= -20.6055 YYXZ= -6.8626 ZZXY= -4.1425 N-N= 5.703257766081D+02 E-N=-4.957111475173D+03 KE= 1.602896319943D+03 Exact polarizability: 55.782 0.586 61.514 -4.177 -0.410 58.172 Approx polarizability: 75.622 2.356 94.368 -9.093 0.766 88.571 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034962 -0.001962454 -0.000019515 2 6 -0.000112318 -0.002565672 0.000076974 3 1 -0.000006590 0.000010742 0.000034384 4 17 0.000565799 0.001178245 -0.000273874 5 17 -0.000451257 0.001033715 0.000304279 6 17 0.000045932 0.000325124 -0.000066253 7 8 -0.000598039 0.001605647 0.000054537 8 1 0.000013910 -0.000595031 0.000061164 9 8 0.000542514 0.001528394 -0.000224781 10 1 -0.000034913 -0.000558710 0.000053086 ------------------------------------------------------------------- Cartesian Forces: Max 0.002565672 RMS 0.000816691 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 123 basis functions, 280 primitive gaussians, 123 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 570.3257766081 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 The nuclear repulsion energy is now 570.3257766081 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -1609.01965623 A.U. after 9 cycles Convg = 0.6417D-08 -V/T = 2.0038 S**2 = 0.0000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 123 NOA= 41 NOB= 41 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.48D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 58.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.57118-101.57010-101.56553 -19.18508 -19.18099 Alpha occ. eigenvalues -- -10.37713 -10.33041 -9.48793 -9.48699 -9.48219 Alpha occ. eigenvalues -- -7.25244 -7.25163 -7.24701 -7.24188 -7.24140 Alpha occ. eigenvalues -- -7.24074 -7.24050 -7.23590 -7.23558 -1.10182 Alpha occ. eigenvalues -- -1.02743 -0.94349 -0.84377 -0.83981 -0.73112 Alpha occ. eigenvalues -- -0.62179 -0.58203 -0.52131 -0.50600 -0.47020 Alpha occ. eigenvalues -- -0.45779 -0.44127 -0.37267 -0.35916 -0.35461 Alpha occ. eigenvalues -- -0.34304 -0.32902 -0.32683 -0.32439 -0.30996 Alpha occ. eigenvalues -- -0.29897 Alpha virt. eigenvalues -- -0.04240 -0.00446 0.00125 0.06817 0.08181 Alpha virt. eigenvalues -- 0.13234 0.15974 0.20618 0.23018 0.29845 Alpha virt. eigenvalues -- 0.36202 0.37042 0.40143 0.40763 0.42151 Alpha virt. eigenvalues -- 0.42729 0.47004 0.47936 0.49819 0.50027 Alpha virt. eigenvalues -- 0.50843 0.51481 0.53502 0.55643 0.58528 Alpha virt. eigenvalues -- 0.64167 0.65841 0.75392 0.77254 0.80178 Alpha virt. eigenvalues -- 0.81759 0.82934 0.83823 0.84427 0.84670 Alpha virt. eigenvalues -- 0.85313 0.86987 0.88019 0.88696 0.92270 Alpha virt. eigenvalues -- 0.95049 0.97956 0.99107 1.01033 1.04012 Alpha virt. eigenvalues -- 1.04757 1.06896 1.11274 1.16242 1.16825 Alpha virt. eigenvalues -- 1.24812 1.32899 1.40833 1.43882 1.48133 Alpha virt. eigenvalues -- 1.58556 1.68709 1.69474 1.74633 1.75523 Alpha virt. eigenvalues -- 1.78346 1.89008 1.89978 2.04598 2.06795 Alpha virt. eigenvalues -- 2.10943 2.14192 2.24867 2.33707 2.38881 Alpha virt. eigenvalues -- 2.52618 2.56190 2.63108 2.84960 2.88285 Alpha virt. eigenvalues -- 3.74768 3.77934 4.01982 4.26877 4.27396 Alpha virt. eigenvalues -- 4.29021 4.40581 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.745281 0.210006 0.390225 -0.051142 -0.056516 -0.036661 2 C 0.210006 5.649044 -0.067415 0.216907 0.222649 0.183134 3 H 0.390225 -0.067415 0.578683 0.002798 0.001710 0.005969 4 Cl -0.051142 0.216907 0.002798 16.892007 -0.070580 -0.067386 5 Cl -0.056516 0.222649 0.001710 -0.070580 16.924901 -0.070335 6 Cl -0.036661 0.183134 0.005969 -0.067386 -0.070335 16.945788 7 O 0.253718 -0.067736 -0.038770 0.003097 0.003042 0.001239 8 H -0.019223 0.009529 -0.005480 -0.000556 -0.000247 -0.000707 9 O 0.260318 -0.046834 -0.052830 0.002989 0.003245 -0.005321 10 H -0.018860 -0.012742 0.008139 0.000177 0.000811 0.018503 7 8 9 10 1 C 0.253718 -0.019223 0.260318 -0.018860 2 C -0.067736 0.009529 -0.046834 -0.012742 3 H -0.038770 -0.005480 -0.052830 0.008139 4 Cl 0.003097 -0.000556 0.002989 0.000177 5 Cl 0.003042 -0.000247 0.003245 0.000811 6 Cl 0.001239 -0.000707 -0.005321 0.018503 7 O 8.250142 0.236111 -0.066151 0.004336 8 H 0.236111 0.362450 0.005280 -0.000548 9 O -0.066151 0.005280 8.257637 0.225549 10 H 0.004336 -0.000548 0.225549 0.367188 Mulliken atomic charges: 1 1 C 0.322856 2 C -0.296541 3 H 0.176971 4 Cl 0.071690 5 Cl 0.041321 6 Cl 0.025777 7 O -0.579028 8 H 0.413390 9 O -0.583882 10 H 0.407448 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.499826 2 C -0.296541 3 H 0.000000 4 Cl 0.071690 5 Cl 0.041321 6 Cl 0.025777 7 O -0.165638 8 H 0.000000 9 O -0.176435 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.819203 2 C 1.024671 3 H -0.048587 4 Cl -0.340393 5 Cl -0.361511 6 Cl -0.373749 7 O -0.628049 8 H 0.270881 9 O -0.651895 10 H 0.289429 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.770616 2 C 1.024671 3 H 0.000000 4 Cl -0.340393 5 Cl -0.361511 6 Cl -0.373749 7 O -0.357167 8 H 0.000000 9 O -0.362466 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1164.8714 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1037 Y= 0.4983 Z= -0.6558 Tot= 2.2593 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.1974 YY= -63.2243 ZZ= -58.4173 XY= -1.6244 XZ= 0.5412 YZ= -3.2915 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7489 YY= -4.2779 ZZ= 0.5290 XY= -1.6244 XZ= 0.5412 YZ= -3.2915 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.5014 YYY= 2.0188 ZZZ= -0.3065 XYY= 1.7292 XXY= 8.9756 XXZ= -2.8659 XZZ= -7.7514 YZZ= 1.3310 YYZ= 0.0108 XYZ= 8.4487 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -493.9978 YYYY= -464.8972 ZZZZ= -351.3909 XXXY= -28.2279 XXXZ= 9.4159 YYYX= -2.1322 YYYZ= -5.4434 ZZZX= 5.2477 ZZZY= -3.0177 XXYY= -156.6504 XXZZ= -147.2166 YYZZ= -141.3001 XXYZ= -21.3061 YYXZ= -6.7665 ZZXY= -3.9281 N-N= 5.703257766081D+02 E-N=-4.957111806253D+03 KE= 1.602895451753D+03 Exact polarizability: 55.697 0.541 61.512 -4.220 -0.434 58.203 Approx polarizability: 75.496 2.398 94.368 -9.143 0.620 88.634 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031713 0.001833935 -0.000001477 2 6 0.000013197 0.002596577 0.000088552 3 1 0.000027205 -0.000033253 -0.000036279 4 17 -0.000551306 -0.001079166 0.000238469 5 17 0.000488527 -0.001116475 -0.000288465 6 17 -0.000051069 -0.000285654 -0.000017381 7 8 0.000601088 -0.001558158 -0.000062622 8 1 -0.000040722 0.000582825 -0.000098949 9 8 -0.000492126 -0.001506327 0.000208479 10 1 0.000036919 0.000565695 -0.000030327 ------------------------------------------------------------------- Cartesian Forces: Max 0.002596577 RMS 0.000802438 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 123 basis functions, 280 primitive gaussians, 123 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 570.3257766081 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 The nuclear repulsion energy is now 570.3257766081 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -1609.01998550 A.U. after 9 cycles Convg = 0.8787D-08 -V/T = 2.0038 S**2 = 0.0000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 123 NOA= 41 NOB= 41 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.56D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 58.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.57360-101.56732-101.56706 -19.18261 -19.18151 Alpha occ. eigenvalues -- -10.37721 -10.32888 -9.49044 -9.48408 -9.48378 Alpha occ. eigenvalues -- -7.25486 -7.24883 -7.24855 -7.24443 -7.24395 Alpha occ. eigenvalues -- -7.23779 -7.23754 -7.23752 -7.23719 -1.10075 Alpha occ. eigenvalues -- -1.02648 -0.94369 -0.84483 -0.83959 -0.73026 Alpha occ. eigenvalues -- -0.62088 -0.58159 -0.52043 -0.50597 -0.46923 Alpha occ. eigenvalues -- -0.45837 -0.44026 -0.37151 -0.35918 -0.35576 Alpha occ. eigenvalues -- -0.34234 -0.33011 -0.32676 -0.32327 -0.31049 Alpha occ. eigenvalues -- -0.29850 Alpha virt. eigenvalues -- -0.04298 -0.00447 0.00090 0.06827 0.08285 Alpha virt. eigenvalues -- 0.13669 0.16061 0.20738 0.23110 0.29774 Alpha virt. eigenvalues -- 0.36190 0.36941 0.39964 0.40812 0.42110 Alpha virt. eigenvalues -- 0.42779 0.47123 0.47704 0.49789 0.50033 Alpha virt. eigenvalues -- 0.50678 0.51562 0.53572 0.55727 0.58560 Alpha virt. eigenvalues -- 0.64219 0.65813 0.75382 0.77433 0.80222 Alpha virt. eigenvalues -- 0.81731 0.82995 0.83804 0.84546 0.84692 Alpha virt. eigenvalues -- 0.85375 0.86976 0.88074 0.88661 0.92185 Alpha virt. eigenvalues -- 0.95030 0.97995 0.99234 1.00996 1.04001 Alpha virt. eigenvalues -- 1.04786 1.06833 1.11510 1.16277 1.16943 Alpha virt. eigenvalues -- 1.24875 1.32867 1.40789 1.44003 1.48197 Alpha virt. eigenvalues -- 1.58680 1.68847 1.69473 1.74814 1.75525 Alpha virt. eigenvalues -- 1.78420 1.89114 1.90043 2.04636 2.06825 Alpha virt. eigenvalues -- 2.10979 2.14346 2.24957 2.33831 2.38944 Alpha virt. eigenvalues -- 2.52738 2.56260 2.63221 2.85156 2.88343 Alpha virt. eigenvalues -- 3.74721 3.78171 4.01983 4.26969 4.27390 Alpha virt. eigenvalues -- 4.28888 4.40662 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.748364 0.207191 0.392756 -0.051115 -0.056541 -0.036625 2 C 0.207191 5.652056 -0.066602 0.213994 0.229108 0.177840 3 H 0.392756 -0.066602 0.565673 0.002525 0.001443 0.005943 4 Cl -0.051115 0.213994 0.002525 16.903402 -0.070457 -0.067483 5 Cl -0.056541 0.229108 0.001443 -0.070457 16.902018 -0.070354 6 Cl -0.036625 0.177840 0.005943 -0.067483 -0.070354 16.965498 7 O 0.248724 -0.066982 -0.038588 0.003413 0.003009 0.001599 8 H -0.019497 0.009545 -0.005310 -0.000575 -0.000243 -0.000727 9 O 0.263525 -0.046683 -0.051774 0.002995 0.003115 -0.005149 10 H -0.018652 -0.013135 0.008044 0.000175 0.000805 0.018075 7 8 9 10 1 C 0.248724 -0.019497 0.263525 -0.018652 2 C -0.066982 0.009545 -0.046683 -0.013135 3 H -0.038588 -0.005310 -0.051774 0.008044 4 Cl 0.003413 -0.000575 0.002995 0.000175 5 Cl 0.003009 -0.000243 0.003115 0.000805 6 Cl 0.001599 -0.000727 -0.005149 0.018075 7 O 8.260258 0.236319 -0.066024 0.004246 8 H 0.236319 0.361991 0.005424 -0.000540 9 O -0.066024 0.005424 8.246725 0.225144 10 H 0.004246 -0.000540 0.225144 0.370211 Mulliken atomic charges: 1 1 C 0.321870 2 C -0.296332 3 H 0.185890 4 Cl 0.063125 5 Cl 0.058098 6 Cl 0.011382 7 O -0.585975 8 H 0.413612 9 O -0.577297 10 H 0.405626 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.507760 2 C -0.296332 3 H 0.000000 4 Cl 0.063125 5 Cl 0.058098 6 Cl 0.011382 7 O -0.172363 8 H 0.000000 9 O -0.171670 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.815235 2 C 1.028046 3 H -0.040875 4 Cl -0.350876 5 Cl -0.341458 6 Cl -0.390232 7 O -0.634116 8 H 0.270804 9 O -0.642798 10 H 0.286273 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.774359 2 C 1.028046 3 H 0.000000 4 Cl -0.350876 5 Cl -0.341458 6 Cl -0.390232 7 O -0.363312 8 H 0.000000 9 O -0.356526 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1164.8612 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0862 Y= 0.2050 Z= -0.9332 Tot= 2.2946 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.1445 YY= -63.1601 ZZ= -58.5206 XY= -1.7326 XZ= 0.5528 YZ= -3.1781 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7973 YY= -4.2184 ZZ= 0.4212 XY= -1.7326 XZ= 0.5528 YZ= -3.1781 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.4379 YYY= 0.6460 ZZZ= -1.6843 XYY= 1.8558 XXY= 8.2431 XXZ= -3.2756 XZZ= -7.7842 YZZ= 1.0277 YYZ= -0.3435 XYZ= 8.5219 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -493.6929 YYYY= -464.4881 ZZZZ= -352.8781 XXXY= -28.4530 XXXZ= 9.5198 YYYX= -3.0397 YYYZ= -4.7872 ZZZX= 5.3740 ZZZY= -2.8517 XXYY= -156.4765 XXZZ= -147.0106 YYZZ= -141.1379 XXYZ= -20.9306 YYXZ= -6.9235 ZZXY= -4.0795 N-N= 5.703257766081D+02 E-N=-4.957120795845D+03 KE= 1.602896549808D+03 Exact polarizability: 55.701 0.585 61.521 -4.203 -0.437 58.172 Approx polarizability: 75.513 2.398 94.441 -9.104 0.672 88.490 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099340 0.000010933 -0.000656790 2 6 0.000719807 -0.000008802 -0.002140106 3 1 0.000036517 -0.000004151 0.000179637 4 17 -0.000191582 -0.000252990 0.000349006 5 17 -0.000214297 0.000311419 0.000431754 6 17 -0.000221592 -0.000039132 0.001407338 7 8 -0.000191996 -0.000098104 0.000709483 8 1 0.000095058 0.000114467 -0.000516735 9 8 0.000097525 -0.000168402 0.000514254 10 1 -0.000030101 0.000134762 -0.000277841 ------------------------------------------------------------------- Cartesian Forces: Max 0.002140106 RMS 0.000559580 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 123 basis functions, 280 primitive gaussians, 123 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 570.3257766081 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 The nuclear repulsion energy is now 570.3257766081 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -1609.01901338 A.U. after 9 cycles Convg = 0.8866D-08 -V/T = 2.0038 S**2 = 0.0000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 123 NOA= 41 NOB= 41 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.96D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 58.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56869-101.56847-101.56813 -19.18447 -19.18421 Alpha occ. eigenvalues -- -10.37698 -10.33210 -9.48553 -9.48514 -9.48491 Alpha occ. eigenvalues -- -7.25021 -7.24974 -7.24963 -7.23926 -7.23905 Alpha occ. eigenvalues -- -7.23902 -7.23866 -7.23856 -7.23835 -1.10308 Alpha occ. eigenvalues -- -1.02882 -0.94321 -0.84160 -0.84093 -0.73218 Alpha occ. eigenvalues -- -0.62184 -0.58365 -0.52169 -0.50724 -0.47016 Alpha occ. eigenvalues -- -0.45763 -0.44248 -0.37335 -0.35830 -0.35431 Alpha occ. eigenvalues -- -0.34430 -0.32860 -0.32734 -0.32320 -0.30955 Alpha occ. eigenvalues -- -0.30055 Alpha virt. eigenvalues -- -0.04162 -0.00358 0.00030 0.06498 0.08338 Alpha virt. eigenvalues -- 0.12771 0.15887 0.20426 0.22912 0.29941 Alpha virt. eigenvalues -- 0.36253 0.37075 0.40402 0.40847 0.42085 Alpha virt. eigenvalues -- 0.42721 0.46884 0.48136 0.49885 0.49927 Alpha virt. eigenvalues -- 0.51062 0.51432 0.53417 0.55517 0.58513 Alpha virt. eigenvalues -- 0.64138 0.65841 0.75231 0.77205 0.80204 Alpha virt. eigenvalues -- 0.81603 0.82929 0.83735 0.84523 0.84661 Alpha virt. eigenvalues -- 0.85330 0.86966 0.87887 0.88747 0.92283 Alpha virt. eigenvalues -- 0.94934 0.97954 0.99115 1.00861 1.04106 Alpha virt. eigenvalues -- 1.04856 1.06709 1.11293 1.16208 1.16765 Alpha virt. eigenvalues -- 1.24831 1.32784 1.40650 1.43827 1.48039 Alpha virt. eigenvalues -- 1.58551 1.68623 1.69257 1.74577 1.75428 Alpha virt. eigenvalues -- 1.78229 1.88888 1.89927 2.04536 2.06745 Alpha virt. eigenvalues -- 2.10837 2.14112 2.24759 2.33645 2.38736 Alpha virt. eigenvalues -- 2.52502 2.56023 2.62999 2.84883 2.88090 Alpha virt. eigenvalues -- 3.74478 3.77947 4.02007 4.26956 4.27253 Alpha virt. eigenvalues -- 4.29165 4.40488 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.742813 0.211237 0.388378 -0.050988 -0.056392 -0.036272 2 C 0.211237 5.647728 -0.068273 0.210351 0.224711 0.188336 3 H 0.388378 -0.068273 0.591642 0.003067 0.002030 0.005993 4 Cl -0.050988 0.210351 0.003067 16.914266 -0.070678 -0.067289 5 Cl -0.056392 0.224711 0.002030 -0.070678 16.915459 -0.070209 6 Cl -0.036272 0.188336 0.005993 -0.067289 -0.070209 16.925775 7 O 0.250151 -0.067143 -0.039686 0.003153 0.003034 0.000917 8 H -0.019246 0.009661 -0.005675 -0.000590 -0.000249 -0.000693 9 O 0.265615 -0.047564 -0.053546 0.003017 0.002939 -0.005431 10 H -0.018849 -0.012220 0.008127 0.000184 0.000765 0.018179 7 8 9 10 1 C 0.250151 -0.019246 0.265615 -0.018849 2 C -0.067143 0.009661 -0.047564 -0.012220 3 H -0.039686 -0.005675 -0.053546 0.008127 4 Cl 0.003153 -0.000590 0.003017 0.000184 5 Cl 0.003034 -0.000249 0.002939 0.000765 6 Cl 0.000917 -0.000693 -0.005431 0.018179 7 O 8.256724 0.234871 -0.066046 0.003973 8 H 0.234871 0.367389 0.005483 -0.000551 9 O -0.066046 0.005483 8.250083 0.227263 10 H 0.003973 -0.000551 0.227263 0.360428 Mulliken atomic charges: 1 1 C 0.323551 2 C -0.296824 3 H 0.167944 4 Cl 0.055506 5 Cl 0.048590 6 Cl 0.040693 7 O -0.579948 8 H 0.409601 9 O -0.581812 10 H 0.412700 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.491495 2 C -0.296824 3 H 0.000000 4 Cl 0.055506 5 Cl 0.048590 6 Cl 0.040693 7 O -0.170348 8 H 0.000000 9 O -0.169112 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.823462 2 C 1.021718 3 H -0.055874 4 Cl -0.360135 5 Cl -0.353220 6 Cl -0.355978 7 O -0.628786 8 H 0.264992 9 O -0.651855 10 H 0.295675 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.767588 2 C 1.021718 3 H 0.000000 4 Cl -0.360135 5 Cl -0.353220 6 Cl -0.355978 7 O -0.363794 8 H 0.000000 9 O -0.356181 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1164.9006 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1265 Y= 0.2009 Z= -0.3742 Tot= 2.1686 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.2787 YY= -63.3074 ZZ= -58.2921 XY= -1.6919 XZ= 0.4906 YZ= -3.2219 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6807 YY= -4.3480 ZZ= 0.6673 XY= -1.6919 XZ= 0.4906 YZ= -3.2219 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.5133 YYY= 0.6601 ZZZ= 1.0831 XYY= 1.5848 XXY= 8.1515 XXZ= -2.3931 XZZ= -7.7080 YZZ= 0.9894 YYZ= 0.3506 XYZ= 8.5286 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -494.7225 YYYY= -465.5087 ZZZZ= -349.7868 XXXY= -28.0549 XXXZ= 9.0354 YYYX= -2.9198 YYYZ= -4.8902 ZZZX= 5.0296 ZZZY= -3.0705 XXYY= -156.9658 XXZZ= -147.4274 YYZZ= -141.3792 XXYZ= -20.9809 YYXZ= -6.7069 ZZXY= -3.9915 N-N= 5.703257766081D+02 E-N=-4.957102284827D+03 KE= 1.602895193136D+03 Exact polarizability: 55.776 0.542 61.497 -4.194 -0.407 58.212 Approx polarizability: 75.601 2.354 94.275 -9.131 0.714 88.733 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090993 -0.000137326 0.000666286 2 6 -0.000803717 0.000040226 0.002278358 3 1 -0.000011649 -0.000018404 -0.000210887 4 17 0.000200556 0.000307992 -0.000393349 5 17 0.000247771 -0.000352798 -0.000426657 6 17 0.000212046 0.000080021 -0.001437728 7 8 0.000196423 0.000124733 -0.000719799 8 1 -0.000120508 -0.000129463 0.000476332 9 8 -0.000041875 0.000209408 -0.000544871 10 1 0.000029958 -0.000124388 0.000312314 ------------------------------------------------------------------- Cartesian Forces: Max 0.002278358 RMS 0.000589278 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 5.3663515142D-04 Isotropic polarizability= 58.48 Bohr**3. 1 2 3 1 0.557393D+02 2 0.563638D+00 0.615086D+02 3 -0.419748D+01 -0.422097D+00 0.581878D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.0821347286D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 5 D= 1.7103936678D-03 Max difference in off-diagonal hyperpolarizabilities= 1.4806631511D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.178767D+02 K= 2 block: 1 2 1 0.224797D+02 2 0.119479D+02 0.617264D+00 K= 3 block: 1 2 3 1 -0.198322D+02 2 0.112391D+02 0.636743D+01 3 -0.240860D+01 -0.810113D+01 -0.106169D+02 Full mass-weighted force constant matrix: Low frequencies --- 0.0019 0.0036 0.0045 4.7970 8.9366 12.6365 Low frequencies --- 99.7044 181.0566 196.6324 Diagonal vibrational polarizability: 24.9852169 36.8153750 33.6634687 Diagonal vibrational hyperpolarizability: -51.8071283 15.7095060 -115.6611018 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 99.7011 181.0561 196.6323 Red. masses -- 7.5476 12.0447 8.7137 Frc consts -- 0.0442 0.2326 0.1985 IR Inten -- 0.2724 0.3189 1.2222 Raman Activ -- 0.0398 1.5412 1.8994 Depolar (P) -- 0.7414 0.7486 0.7478 Depolar (U) -- 0.8515 0.8563 0.8557 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 0.00 -0.01 -0.07 0.00 0.04 0.00 -0.07 2 6 0.00 -0.02 -0.01 0.00 0.09 -0.01 -0.02 0.00 0.09 3 1 -0.03 -0.46 0.00 -0.03 -0.15 0.00 0.27 -0.02 -0.03 4 17 -0.06 0.03 0.08 0.24 -0.01 0.20 -0.13 0.07 0.08 5 17 0.07 0.04 -0.07 -0.22 0.01 -0.20 -0.16 -0.07 0.04 6 17 -0.01 -0.11 -0.01 -0.02 0.18 -0.01 0.30 0.00 0.12 7 8 0.12 0.11 -0.39 -0.24 -0.16 -0.14 -0.06 0.00 -0.26 8 1 0.04 -0.06 -0.27 -0.32 -0.49 -0.02 0.16 0.11 -0.63 9 8 -0.12 0.07 0.39 0.24 -0.21 0.16 0.00 -0.01 -0.23 10 1 -0.04 0.38 0.41 0.33 -0.17 0.18 -0.30 0.04 -0.30 4 5 6 A A A Frequencies -- 258.8580 270.5876 274.7132 Red. masses -- 1.5078 17.3380 4.0637 Frc consts -- 0.0595 0.7479 0.1807 IR Inten -- 74.5336 0.4607 31.3025 Raman Activ -- 1.4907 3.5608 3.9551 Depolar (P) -- 0.7311 0.7491 0.7412 Depolar (U) -- 0.8447 0.8566 0.8514 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.03 -0.11 0.13 0.02 0.09 0.03 0.03 2 6 0.02 0.02 -0.03 -0.08 0.19 0.08 0.05 0.05 -0.01 3 1 0.00 0.01 -0.03 0.00 0.09 0.05 0.04 0.04 0.02 4 17 -0.01 0.05 0.00 0.26 -0.07 -0.24 -0.03 0.12 -0.06 5 17 -0.04 -0.04 0.05 -0.05 0.27 0.17 -0.12 -0.06 0.03 6 17 0.01 -0.04 -0.03 0.04 -0.33 0.12 -0.07 -0.08 -0.04 7 8 0.02 0.03 -0.04 -0.43 0.02 -0.17 0.08 0.01 0.06 8 1 -0.39 -0.51 0.65 -0.30 -0.16 -0.43 0.47 0.52 -0.58 9 8 0.03 0.03 0.00 0.06 0.01 0.02 0.24 -0.05 0.10 10 1 0.34 -0.16 0.07 -0.14 0.11 -0.02 0.11 0.09 0.07 7 8 9 A A A Frequencies -- 303.0765 394.8322 403.1526 Red. masses -- 8.7396 4.1308 8.6617 Frc consts -- 0.4730 0.3794 0.8295 IR Inten -- 12.8437 14.1671 2.9380 Raman Activ -- 2.9841 7.0713 5.1867 Depolar (P) -- 0.6995 0.2916 0.2775 Depolar (U) -- 0.8232 0.4516 0.4345 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.00 -0.05 0.04 -0.12 0.01 -0.03 -0.21 -0.05 2 6 -0.04 0.02 -0.17 0.07 -0.01 0.05 -0.08 -0.02 -0.05 3 1 -0.33 0.01 -0.08 0.10 -0.17 0.02 -0.10 -0.28 -0.06 4 17 0.09 0.10 0.14 0.11 0.18 -0.06 0.04 -0.03 0.03 5 17 0.05 -0.08 0.17 -0.02 -0.04 -0.03 -0.17 0.26 0.10 6 17 0.11 -0.02 -0.29 -0.04 -0.02 0.07 0.05 -0.02 -0.08 7 8 -0.20 -0.06 0.09 0.06 -0.15 0.02 0.37 -0.07 0.02 8 1 0.13 0.40 -0.45 -0.05 -0.27 0.20 0.26 0.26 0.24 9 8 -0.15 0.00 0.08 -0.18 -0.01 -0.03 -0.14 -0.19 -0.05 10 1 -0.35 0.27 0.04 -0.73 0.39 -0.14 0.28 -0.51 0.04 10 11 12 A A A Frequencies -- 455.9272 589.9189 606.4806 Red. masses -- 1.7692 3.0009 4.8710 Frc consts -- 0.2167 0.6153 1.0556 IR Inten -- 44.1043 126.2640 110.2048 Raman Activ -- 9.1847 5.0651 5.9645 Depolar (P) -- 0.1668 0.0486 0.7162 Depolar (U) -- 0.2859 0.0928 0.8346 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.01 0.17 -0.01 0.13 -0.02 0.00 0.30 2 6 -0.02 0.00 -0.03 0.09 -0.01 0.15 -0.04 0.00 0.28 3 1 -0.14 -0.02 0.00 0.33 -0.02 0.16 0.15 -0.04 0.34 4 17 0.04 0.06 -0.01 -0.02 -0.01 -0.01 0.02 0.02 -0.02 5 17 0.03 -0.05 -0.01 -0.02 0.02 0.00 0.02 -0.02 -0.02 6 17 -0.01 0.00 0.06 -0.01 0.00 -0.08 0.00 0.00 -0.11 7 8 -0.01 0.05 -0.02 -0.06 -0.13 0.00 0.01 0.23 -0.07 8 1 0.10 0.25 -0.20 0.18 -0.24 -0.43 -0.12 -0.09 0.13 9 8 -0.09 -0.04 -0.03 -0.10 0.16 -0.01 0.01 -0.20 -0.06 10 1 0.65 -0.62 0.12 0.56 -0.35 0.12 -0.59 -0.40 -0.18 13 14 15 A A A Frequencies -- 806.8991 816.4615 973.3914 Red. masses -- 10.3572 7.3860 5.2131 Frc consts -- 3.9731 2.9009 2.9102 IR Inten -- 217.5503 111.3162 17.2093 Raman Activ -- 3.7531 2.2429 1.9294 Depolar (P) -- 0.7466 0.7287 0.7487 Depolar (U) -- 0.8549 0.8431 0.8563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 -0.12 0.07 -0.02 0.21 -0.08 -0.02 -0.28 2 6 -0.19 0.79 0.24 0.47 0.30 -0.38 0.40 -0.04 0.30 3 1 0.11 -0.19 -0.08 -0.18 -0.07 0.16 -0.06 0.03 -0.26 4 17 -0.02 -0.07 0.00 -0.05 -0.07 0.03 -0.02 -0.01 -0.01 5 17 0.05 -0.10 -0.04 -0.03 0.01 0.02 -0.02 0.02 0.00 6 17 0.01 -0.03 -0.02 -0.03 -0.01 0.04 -0.01 0.00 -0.02 7 8 0.12 -0.14 0.01 -0.04 0.08 -0.02 -0.08 0.08 0.03 8 1 0.02 0.30 0.22 0.04 -0.24 -0.18 -0.18 0.51 0.25 9 8 -0.04 0.00 0.00 -0.10 -0.09 -0.04 -0.06 -0.10 0.02 10 1 0.08 0.05 0.03 -0.43 -0.31 -0.11 0.30 0.32 0.10 16 17 18 A A A Frequencies -- 1081.7698 1140.1847 1259.6092 Red. masses -- 4.0987 5.5783 1.1447 Frc consts -- 2.8260 4.2727 1.0701 IR Inten -- 136.6461 112.7628 63.5436 Raman Activ -- 2.3477 2.9223 3.0403 Depolar (P) -- 0.2515 0.7198 0.5720 Depolar (U) -- 0.4020 0.8371 0.7277 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 -0.02 -0.13 -0.01 0.51 0.01 0.02 0.03 0.05 2 6 -0.14 0.04 -0.05 0.02 -0.02 0.03 -0.01 -0.01 -0.06 3 1 0.39 0.13 -0.11 -0.18 0.72 -0.03 0.67 -0.08 0.17 4 17 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 17 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 17 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 8 -0.07 0.17 0.11 0.11 -0.19 -0.08 -0.03 -0.03 -0.03 8 1 0.10 -0.43 -0.29 0.12 -0.22 -0.08 -0.19 0.58 0.33 9 8 -0.14 -0.19 0.03 -0.12 -0.19 0.06 -0.02 -0.02 0.00 10 1 0.31 0.42 0.14 -0.02 -0.01 0.09 0.11 0.13 0.03 19 20 21 A A A Frequencies -- 1313.7958 1428.4997 1453.0870 Red. masses -- 1.3642 1.3353 1.2716 Frc consts -- 1.3874 1.6054 1.5819 IR Inten -- 12.8478 8.5731 83.6802 Raman Activ -- 2.1478 4.7088 3.4755 Depolar (P) -- 0.6533 0.7401 0.7419 Depolar (U) -- 0.7903 0.8506 0.8518 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.09 0.09 0.13 -0.08 0.01 -0.09 -0.04 -0.09 2 6 0.01 0.01 -0.01 -0.02 0.00 0.00 0.02 0.01 -0.01 3 1 0.05 0.60 0.12 -0.37 0.72 -0.09 0.64 0.47 0.03 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.03 0.00 -0.02 -0.03 -0.01 -0.04 0.02 0.02 0.02 8 1 0.05 -0.17 -0.08 -0.14 0.40 0.21 0.08 -0.24 -0.13 9 8 0.00 -0.02 -0.04 -0.01 0.02 0.03 0.01 0.02 0.06 10 1 0.39 0.63 0.06 -0.16 -0.23 -0.01 -0.28 -0.43 -0.02 22 23 24 A A A Frequencies -- 3081.5440 3690.1748 3747.3710 Red. masses -- 1.0864 1.0646 1.0658 Frc consts -- 6.0780 8.5416 8.8185 IR Inten -- 19.9429 29.9810 48.0689 Raman Activ -- 85.2514 46.0701 136.3757 Depolar (P) -- 0.2646 0.2074 0.3013 Depolar (U) -- 0.4184 0.3435 0.4631 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.18 0.00 0.98 0.00 0.00 -0.02 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.03 8 1 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.87 0.05 -0.48 9 8 0.00 0.00 0.00 -0.01 0.00 0.06 0.00 0.00 0.00 10 1 0.00 -0.01 -0.02 0.22 0.03 -0.97 0.00 0.00 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 163.91986 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1207.695911336.784131525.03374 X 0.99868 -0.02319 0.04585 Y 0.02460 0.99924 -0.03038 Z -0.04511 0.03147 0.99849 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07172 0.06479 0.05679 Rotational constants (GHZ): 1.49437 1.35006 1.18341 Zero-point vibrational energy 148502.8 (Joules/Mol) 35.49301 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 143.45 260.50 282.91 372.44 389.31 (Kelvin) 395.25 436.06 568.07 580.05 655.98 848.76 872.59 1160.95 1174.70 1400.49 1556.42 1640.47 1812.29 1890.26 2055.29 2090.67 4433.65 5309.33 5391.62 Zero-point correction= 0.056562 (Hartree/Particle) Thermal correction to Energy= 0.064565 Thermal correction to Enthalpy= 0.065509 Thermal correction to Gibbs Free Energy= 0.023234 Sum of electronic and zero-point Energies= -1608.962834 Sum of electronic and thermal Energies= -1608.954831 Sum of electronic and thermal Enthalpies= -1608.953886 Sum of electronic and thermal Free Energies= -1608.996162 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 40.515 27.557 88.976 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.191 Rotational 0.889 2.981 29.289 Vibrational 38.738 21.595 18.496 Vibration 1 0.604 1.949 3.460 Vibration 2 0.630 1.865 2.318 Vibration 3 0.636 1.845 2.164 Vibration 4 0.668 1.748 1.669 Vibration 5 0.674 1.727 1.592 Vibration 6 0.677 1.720 1.566 Vibration 7 0.695 1.668 1.400 Vibration 8 0.762 1.481 0.982 Vibration 9 0.769 1.463 0.951 Vibration 10 0.814 1.348 0.778 Vibration 11 0.947 1.053 0.467 Vibration 12 0.965 1.018 0.439 Q Log10(Q) Ln(Q) Total Bot 0.205680D-10 -10.686808 -24.607285 Total V=0 0.213659D+16 15.329722 35.297989 Vib (Bot) 0.443909D-24 -24.352706 -56.074178 Vib (Bot) 1 0.205855D+01 0.313561 0.722001 Vib (Bot) 2 0.110892D+01 0.044902 0.103390 Vib (Bot) 3 0.101535D+01 0.006615 0.015231 Vib (Bot) 4 0.750761D+00 -0.124498 -0.286667 Vib (Bot) 5 0.714015D+00 -0.146293 -0.336851 Vib (Bot) 6 0.701801D+00 -0.153786 -0.354105 Vib (Bot) 7 0.626397D+00 -0.203150 -0.467771 Vib (Bot) 8 0.453124D+00 -0.343783 -0.791589 Vib (Bot) 9 0.441084D+00 -0.355479 -0.818520 Vib (Bot) 10 0.374314D+00 -0.426764 -0.982661 Vib (Bot) 11 0.255740D+00 -0.592202 -1.363595 Vib (Bot) 12 0.244564D+00 -0.611607 -1.408276 Vib (V=0) 0.461130D+02 1.663824 3.831096 Vib (V=0) 1 0.261840D+01 0.418036 0.962564 Vib (V=0) 2 0.171643D+01 0.234627 0.540249 Vib (V=0) 3 0.163178D+01 0.212662 0.489673 Vib (V=0) 4 0.140202D+01 0.146755 0.337915 Vib (V=0) 5 0.137167D+01 0.137251 0.316033 Vib (V=0) 6 0.136170D+01 0.134081 0.308733 Vib (V=0) 7 0.130148D+01 0.114438 0.263504 Vib (V=0) 8 0.117478D+01 0.069955 0.161077 Vib (V=0) 9 0.116675D+01 0.066978 0.154222 Vib (V=0) 10 0.112459D+01 0.050994 0.117417 Vib (V=0) 11 0.106161D+01 0.025964 0.059784 Vib (V=0) 12 0.105661D+01 0.023914 0.055063 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.824902D+08 7.916403 18.228190 Rotational 0.561689D+06 5.749496 13.238703 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007781 -0.000064129 -0.000004535 2 6 -0.000091966 0.000015276 0.000002472 3 1 0.000004932 -0.000010883 0.000009168 4 17 0.000015340 0.000025657 -0.000005288 5 17 -0.000001485 -0.000018357 0.000018283 6 17 0.000038320 0.000020362 -0.000024288 7 8 0.000006146 0.000014796 -0.000002938 8 1 0.000009754 -0.000007769 -0.000018380 9 8 0.000018372 0.000020236 0.000020061 10 1 -0.000007195 0.000004812 0.000005445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091966 RMS 0.000025297 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000008( 1) -0.000064( 11) -0.000005( 21) 2 C -0.000092( 2) 0.000015( 12) 0.000002( 22) 3 H 0.000005( 3) -0.000011( 13) 0.000009( 23) 4 Cl 0.000015( 4) 0.000026( 14) -0.000005( 24) 5 Cl -0.000001( 5) -0.000018( 15) 0.000018( 25) 6 Cl 0.000038( 6) 0.000020( 16) -0.000024( 26) 7 O 0.000006( 7) 0.000015( 17) -0.000003( 27) 8 H 0.000010( 8) -0.000008( 18) -0.000018( 28) 9 O 0.000018( 9) 0.000020( 19) 0.000020( 29) 10 H -0.000007( 10) 0.000005( 20) 0.000005( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000091966 RMS 0.000025297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00299 0.00405 0.00799 0.01990 0.02848 Eigenvalues --- 0.03970 0.05008 0.06082 0.06906 0.08664 Eigenvalues --- 0.10708 0.12210 0.15478 0.20087 0.21435 Eigenvalues --- 0.32063 0.33061 0.34478 0.43322 0.59942 Eigenvalues --- 0.65560 0.84270 1.01908 1.05535 Angle between quadratic step and forces= 78.80 degrees. Linear search not attempted -- first point. TrRot= 0.000051 0.000050 -0.000015 0.000084 0.000029 0.000084 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.14464 0.00001 0.00000 -0.00004 -0.00007 0.14457 Y1 0.03171 -0.00006 0.00000 -0.00032 -0.00025 0.03146 Z1 -2.54860 0.00000 0.00000 0.00008 0.00006 -2.54853 X2 0.27156 -0.00009 0.00000 -0.00035 -0.00029 0.27127 Y2 0.00933 0.00002 0.00000 0.00002 0.00011 0.00944 Z2 0.40328 0.00000 0.00000 0.00007 0.00005 0.40333 X3 2.10396 0.00000 0.00000 0.00004 0.00000 2.10396 Y3 -0.00143 -0.00001 0.00000 -0.00144 -0.00104 -0.00247 Z3 -3.22318 0.00001 0.00000 0.00040 0.00032 -3.22286 X4 1.83450 0.00002 0.00000 -0.00065 -0.00102 1.83347 Y4 2.79674 0.00003 0.00000 0.00037 0.00073 2.79747 Z4 1.52134 -0.00001 0.00000 0.00002 -0.00005 1.52129 X5 2.01032 0.00000 0.00000 0.00063 0.00118 2.01150 Y5 -2.73004 -0.00002 0.00000 0.00020 0.00059 -2.72945 Z5 1.39265 0.00002 0.00000 -0.00023 -0.00030 1.39235 X6 -2.88936 0.00004 0.00000 0.00018 0.00031 -2.88905 Y6 -0.13673 0.00002 0.00000 -0.00075 -0.00118 -0.13791 Z6 1.67838 -0.00002 0.00000 0.00015 0.00022 1.67860 X7 -1.13609 0.00001 0.00000 0.00115 0.00073 -1.13535 Y7 2.23748 0.00001 0.00000 0.00032 0.00018 2.23766 Z7 -3.23221 0.00000 0.00000 -0.00044 -0.00042 -3.23263 X8 -1.15264 0.00001 0.00000 0.00130 0.00082 -1.15182 Y8 2.29514 -0.00001 0.00000 -0.00016 -0.00031 2.29483 Z8 -5.06584 -0.00002 0.00000 -0.00049 -0.00047 -5.06631 X9 -0.98369 0.00002 0.00000 -0.00110 -0.00080 -0.98449 Y9 -2.13774 0.00002 0.00000 0.00025 0.00014 -2.13760 Z9 -3.51422 0.00002 0.00000 0.00037 0.00038 -3.51383 X10 -2.73312 -0.00001 0.00000 -0.00120 -0.00087 -2.73400 Y10 -2.14736 0.00000 0.00000 0.00143 0.00102 -2.14634 Z10 -2.93808 0.00001 0.00000 0.00015 0.00021 -2.93787 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001181 0.001800 YES RMS Displacement 0.000597 0.001200 YES Predicted change in Energy=-1.310412D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H3Cl3O2|PCUSER|12-Dec-2010|0||# B3 LYP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Chloral hydrate(Cl3CCH(OH)2)|| 0,1|C,0.0765383705,0.0167818323,-1.3486589335|C,0.1437012195,0.0049356 713,0.2134081431|H,1.1133670747,-0.0007580996,-1.7056329392|Cl,0.97077 39889,1.4799699702,0.8050576307|Cl,1.0638179719,-1.444676169,0.7369604 565|Cl,-1.5289816916,-0.0723536841,0.888161049|O,-0.6011915863,1.18402 45642,-1.710409417|H,-0.6099529922,1.2145349898,-2.6807263039|O,-0.520 5483497,-1.1312409721,-1.8596427582|H,-1.4463067115,-1.1363326393,-1.5 547639273||Version=x86-Win32-G03RevB.04|State=1-A|HF=-1609.0193955|RMS D=5.285e-009|RMSF=2.530e-005|Dipole=-0.1901245,0.0750886,-0.8470695|Di poleDeriv=0.4919156,-0.0115847,0.297178,0.0076326,1.0041165,-0.0678914 ,0.3013053,-0.0129601,0.9621829,1.3884996,0.0137816,-0.0211938,-0.0022 845,1.3659245,0.0170277,-0.0850903,0.0245092,0.3196055,-0.101009,0.020 5559,-0.0088337,0.0149322,-0.0115369,0.0178677,0.0534415,-0.0016361,-0 .0324821,-0.2902435,-0.2649505,-0.058419,-0.2471616,-0.5991856,-0.1292 501,-0.0921643,-0.1864029,-0.1770482,-0.3212645,0.2598044,-0.0424261,0 .2549269,-0.567282,0.0936512,-0.080571,0.1396156,-0.1533952,-0.7329103 ,-0.0235271,0.1489913,-0.0439906,-0.1618146,-0.0147684,0.1892212,-0.01 60231,-0.2242872,-0.5396328,0.1841968,-0.1788775,0.0776538,-0.8341685, 0.2564167,-0.1836256,0.2612243,-0.5206081,0.3107542,0.0296826,0.026352 4,0.0295554,0.311069,-0.0788745,0.0100524,-0.034342,0.1818932,-0.40213 6,-0.236963,-0.2481047,-0.1608741,-0.8046222,-0.0771728,-0.2246465,-0. 1799714,-0.7352602,0.1960269,0.0290041,0.0853331,0.06961,0.2974998,-0. 017006,0.1120773,0.0059866,0.3793994|Polar=61.2063287,0.6524627,61.512 1086,1.0500956,0.2306522,52.7172929|PolarDeriv=-5.7639575,-0.5074914,1 .2015384,3.5190327,-0.1888568,-1.7596611,0.6982488,1.385516,-0.0570915 ,-0.2154905,1.8959655,-0.7649007,1.6920496,0.402331,0.6039008,-1.73800 52,0.3553495,-2.9497589,3.4682222,0.3629284,-2.5208358,-3.6647677,-0.0 573979,1.8542655,0.2185827,-2.6561411,0.0293005,-0.2353833,-3.0915351, -0.6256781,-2.1626219,-0.3972704,-2.3890143,0.9337152,-0.8449228,-0.28 36028,7.0546857,-0.2031927,0.5842105,-2.8178782,-0.0120629,2.2618699,- 0.4074904,1.4026333,-0.1911428,-0.102371,-0.9859652,0.0774401,-1.45088 23,-0.0368029,-0.3640491,2.3215705,-0.0212684,-1.3319662,6.5673902,5.6 158448,2.0237179,1.9899097,0.803734,0.8765103,1.9179911,4.0770333,13.4 088813,0.9821781,3.072958,1.7327958,0.6343955,0.4975449,1.4382728,2.95 03206,5.119388,3.7300082,7.3335771,-5.3710425,2.1958133,1.6086036,-0.3 85343,0.5143989,-2.0151583,4.2203643,-12.8030739,-0.5696582,2.0612438, -0.8869029,0.5540798,-0.3040983,1.0928179,2.7807978,-4.2112098,2.63440 05,-15.5844548,-0.3193003,-1.8762132,3.5563788,-0.2166197,-2.5584002,0 .0701378,-5.3442221,-0.3981521,-0.0158873,1.7655838,-0.3172382,1.97892 29,0.1297066,0.6148329,-5.3395312,-0.3323014,3.5457867,-0.9071614,1.73 04342,-1.05566,-0.5242251,0.4645928,-0.359319,-0.4416849,-1.3966104,5. 0056504,0.6826714,-0.8297836,0.3544239,0.2180496,-0.7509956,1.1689855, 0.8568384,-1.3038618,7.2999478,-0.5853551,0.493515,-0.0265066,-1.55946 19,0.1519246,-0.4445462,0.0004209,-0.1197436,0.8532419,-0.0041962,-1.4 671877,0.3590926,-0.4983863,0.7677305,-1.4321019,-1.6854583,3.3287919, -10.4067305,4.2692134,0.278284,0.6955429,-1.7333796,0.0571733,0.784266 7,-0.0588241,-0.5003088,-5.1262587,-0.430279,-2.4734952,-0.4678129,-1. 5717251,-0.673914,-1.3398403,-0.0557243,-2.4055372,-3.7252897,-5.85215 97,-2.0799794,-1.2216074,-0.3742123,-0.6171444,-1.1693849,0.0177765,-1 .068521,-0.7213552,-0.091584,0.0522158,0.5387806,0.6061183,0.3657681,0 .6061954,-1.0245236,0.3155721,1.4872049|HyperPolar=14.8280427,-10.1866 93,0.5065072,0.8426728,4.0910285,7.559756,13.8035376,1.3784985,24.2433 98,-37.2076539|PG=C01 [X(C2H3Cl3O2)]|NImag=0||0.66991831,0.00325669,0. 47536556,-0.04314079,-0.00726977,0.47637683,-0.06091784,-0.00021154,0. 01111766,0.25370006,-0.00046878,-0.04507820,0.00349982,-0.00032216,0.2 6594492,0.00153341,0.00809525,-0.14226643,0.00972779,-0.00439600,0.345 18463,-0.27426724,-0.00052796,0.08346623,-0.00135641,0.00023571,0.0012 6810,0.30583778,0.00522104,-0.04655265,-0.00022856,-0.00053160,0.00269 372,0.00020092,-0.00071594,0.06702429,0.08967184,0.00271083,-0.0898174 6,0.02859011,0.00009949,-0.01586225,-0.08567588,0.00184357,0.09309552, -0.00332049,-0.00969413,-0.00121467,-0.04723823,-0.02625705,-0.0187404 0,0.00084145,0.00048118,-0.00067659,0.06915571,-0.00903178,-0.01538755 ,-0.00211275,-0.02845681,-0.08077579,-0.03441012,0.00029711,0.00007082 ,0.00013359,0.05634488,0.14201887,-0.01393533,-0.02487217,-0.00375524, -0.01101739,-0.01907366,-0.05123812,-0.00015844,-0.00002018,0.00069596 ,0.02538255,0.04194158,0.05326145,-0.00467387,0.01023599,-0.00182030,- 0.05033515,0.02875697,-0.01968783,0.00099316,-0.00049859,-0.00043694,0 .00774391,-0.00071080,0.00146149,0.07731302,0.00989788,-0.01559096,0.0 0244493,0.02998582,-0.07803221,0.03176399,-0.00007115,-0.00014883,-0.0 0001656,0.00351082,-0.04357954,0.00119521,-0.06136653,0.13658683,-0.01 467220,0.02410831,-0.00544058,-0.01070969,0.01625557,-0.04830195,-0.00 080422,0.00066632,0.00043151,0.00177924,-0.00356131,0.00585516,0.02488 981,-0.03680409,0.05129886,-0.02262914,-0.00130025,0.00629588,-0.08198 896,-0.00281368,0.03592387,0.00169768,-0.00000188,0.00235665,-0.028042 12,-0.01948949,0.00240214,-0.03188552,0.01834857,0.00365834,0.15634064 ,-0.00243998,0.00005091,-0.00108231,-0.00093893,-0.03142920,0.00201556 ,0.00015968,0.00008452,0.00027146,-0.02420722,-0.00667682,0.00358830,0 .02242077,-0.00307513,-0.00396202,0.00384832,0.03833669,0.03155436,-0. 00025686,-0.01166796,0.02082773,0.00104827,-0.05194231,-0.00106828,0.0 0027187,-0.00461295,-0.00248086,0.00068892,0.00593629,-0.00075652,-0.0 0147775,0.00587549,-0.05144834,-0.00138693,0.06051143,-0.13082841,0.07 098815,-0.00478316,-0.00557329,0.00671360,-0.00489217,-0.01477587,0.03 616975,-0.01354045,-0.00008680,0.00088593,-0.00269531,0.00126220,-0.00 039404,-0.00092663,0.00308869,-0.00143722,0.00101385,0.13687510,0.0762 8263,-0.16830546,0.00514127,0.00624659,-0.01211988,0.01245456,0.013272 96,-0.01230081,0.00536245,0.00023316,0.00304903,-0.00051830,-0.0004489 6,0.00184202,0.00040429,0.00016639,0.00096935,0.00099619,-0.12764746,0 .28695060,-0.03101968,0.04954525,-0.11300980,-0.02256282,0.03316029,-0 .01910942,0.00067440,-0.00426729,0.00810451,-0.00260685,0.00063858,-0. 00399743,-0.00252363,0.00396017,-0.00693064,-0.00012099,0.00166941,-0. 00193633,0.03419615,-0.05335846,0.61530999,-0.00207923,0.00508487,-0.0 2756642,-0.00160837,0.00321193,0.00032198,0.00063506,-0.00071276,-0.00 040367,-0.00016760,-0.00001538,-0.00009499,-0.00024121,0.00063900,-0.0 0107163,0.00001997,-0.00034413,0.00032377,-0.01404826,0.01646626,0.018 23042,0.01836804,0.00560859,-0.00780909,0.04709458,0.00328868,-0.00445 994,0.00096676,0.00019386,0.00050743,-0.00087607,-0.00043943,0.0001035 0,-0.00058386,0.00050038,-0.00069211,0.00108770,-0.00002136,0.00003552 ,-0.00045869,0.01641951,-0.03023013,-0.01967210,-0.02346934,0.04001669 ,0.00230559,-0.00208479,-0.01506809,-0.00185119,0.00158047,-0.00029330 ,0.00059568,-0.00141972,0.00162171,0.00015971,0.00022978,0.00029204,0. 00015431,-0.00008259,0.00008483,-0.00035940,0.00009294,0.00047181,-0.0 1078238,0.02963502,-0.49176159,0.00872189,-0.02494479,0.50341769,-0.14 332676,-0.07466463,-0.02797674,-0.00520239,-0.00948753,-0.00601110,-0. 02023213,-0.03556950,-0.01801166,0.00092442,-0.00030959,-0.00210653,0. 00013947,-0.00083144,-0.00197583,0.00354094,0.00249152,0.00154724,0.02 142292,0.01204804,0.00547310,-0.00093734,-0.00146772,0.00086797,0.5681 0166,-0.04200402,-0.17161950,-0.05700190,-0.00771464,-0.01770292,-0.01 585382,-0.01015801,-0.00721644,-0.00632076,-0.00011430,0.00123150,-0.0 0173618,0.00070921,0.00337834,0.00131819,0.00034796,0.00179423,0.00048 449,-0.00556006,-0.07396835,-0.01278653,-0.00016562,0.00353907,-0.0037 8779,0.08239247,0.29651487,-0.00482883,-0.04900083,-0.10046014,-0.0177 8837,-0.03050055,-0.01789552,0.00274729,0.00517035,0.00616494,-0.00269 178,-0.00414965,-0.00675532,-0.00162623,-0.00103760,-0.00234742,-0.000 49460,-0.00126727,-0.00182538,0.00262010,0.00169658,0.01484322,0.00023 401,-0.00386920,0.00166407,-0.10459462,0.10835769,0.17391884,-0.027875 32,-0.00316720,0.00562230,0.00052058,0.00043099,0.00055637,0.00062652, -0.00384170,-0.00187343,0.00018975,0.00048593,0.00076179,-0.00031601,0 .00028107,-0.00016718,-0.00014219,0.00044720,0.00048705,0.00266374,0.0 0338038,0.00025990,0.00005895,-0.00061318,0.00018782,-0.42443079,-0.01 773298,0.12642303,0.44870476,-0.04632226,-0.00507306,0.00951468,-0.001 34541,0.00095950,-0.00083710,-0.00268626,-0.00416206,-0.00320800,0.000 14208,-0.00005403,0.00007927,0.00040156,-0.00068842,0.00048705,0.00091 541,-0.00009008,0.00009050,0.00386183,0.00411362,0.00111068,-0.0006948 3,-0.00101094,0.00078148,0.02539838,-0.03595080,-0.02539951,0.02032949 ,0.04195628,-0.01746837,-0.00097521,0.00510886,-0.00633384,-0.00167368 ,0.00172468,-0.00104488,-0.00221728,0.00017851,0.00108965,0.00060137,- 0.00029479,0.00034584,0.00005430,-0.00052526,0.00178645,0.00006085,-0. 00081008,-0.00021001,-0.00181361,-0.00151251,0.00130465,0.00125569,-0. 00042916,0.15278817,-0.01267339,-0.06730729,-0.13225766,0.01738095,0.0 6386704||-0.00000778,0.00006413,0.00000453,0.00009197,-0.00001528,-0.0 0000247,-0.00000493,0.00001088,-0.00000917,-0.00001534,-0.00002566,0.0 0000529,0.00000148,0.00001836,-0.00001828,-0.00003832,-0.00002036,0.00 002429,-0.00000615,-0.00001480,0.00000294,-0.00000975,0.00000777,0.000 01838,-0.00001837,-0.00002024,-0.00002006,0.00000719,-0.00000481,-0.00 000544|||@ OLD AGE AND TREACHERY WILL ALWAYS PREVAIL OVER YOUTH AND SKILL. Job cpu time: 0 days 0 hours 33 minutes 1.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 12 08:56:56 2010.