Entering Gaussian System, Link 0=g03 Input=c0001.gjf Output=c0001.log Initial command: l1.exe .\gxx.inp c0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3468. 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 26-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; --------- Benzamide --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.09585 0.19222 -0.05687 C -0.79313 -1.00941 0.1321 C -0.09943 -2.19408 0.37953 C 1.2953 -2.18769 0.44158 C 1.99616 -0.9952 0.24272 C 1.30448 0.18643 -0.01178 H -1.87648 -1.03346 0.05111 H -0.64745 -3.12254 0.51525 H 1.83472 -3.11075 0.63666 H 3.082 -0.98868 0.28338 H 1.82767 1.12189 -0.18062 C -0.77311 1.50547 -0.32931 O -0.1787 2.45335 -0.82703 N -2.11235 1.57767 -0.01413 H -2.51433 2.50414 -0.07565 H -2.49662 0.97253 0.69724 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 -0.095847 0.192221 -0.056875 2 6 0 -0.793130 -1.009413 0.132096 3 6 0 -0.099426 -2.194078 0.379534 4 6 0 1.295303 -2.187691 0.441581 5 6 0 1.996160 -0.995201 0.242722 6 6 0 1.304479 0.186427 -0.011784 7 1 0 -1.876483 -1.033460 0.051109 8 1 0 -0.647448 -3.122538 0.515249 9 1 0 1.834724 -3.110755 0.636656 10 1 0 3.082003 -0.988684 0.283377 11 1 0 1.827666 1.121891 -0.180620 12 6 0 -0.773110 1.505471 -0.329310 13 8 0 -0.178700 2.453348 -0.827027 14 7 0 -2.112355 1.577669 -0.014132 15 1 0 -2.514327 2.504142 -0.075653 16 1 0 -2.496615 0.972528 0.697244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402083 0.000000 3 C 2.425879 1.394948 0.000000 4 C 2.801381 2.417782 1.396123 0.000000 5 C 2.424092 2.791519 2.418161 1.397418 0.000000 6 C 1.401064 2.418821 2.791215 2.417035 1.392638 7 H 2.164397 1.086642 2.147749 3.397784 3.877569 8 H 3.408697 2.152516 1.086639 2.157231 3.404188 9 H 3.888154 3.402328 2.155770 1.086774 2.157965 10 H 3.407204 3.878140 3.403485 2.157532 1.086623 11 H 2.139977 3.392465 3.875965 3.409380 2.165568 12 C 1.502508 2.556939 3.826613 4.302563 3.774843 13 O 2.390124 3.645292 4.802149 5.032026 4.215076 14 N 2.446956 2.907702 4.293358 5.098797 4.854434 15 H 3.345799 3.918003 5.302095 6.065814 5.717627 16 H 2.634627 2.673826 3.984325 4.942771 4.925807 6 7 8 9 10 6 C 0.000000 7 H 3.407432 0.000000 8 H 3.877761 2.467833 0.000000 9 H 3.401917 4.293143 2.485167 0.000000 10 H 2.151185 4.964124 4.303010 2.486704 0.000000 11 H 1.085046 4.291847 4.962418 4.310833 2.498635 12 C 2.481345 2.794336 4.706117 5.389195 4.632288 13 O 2.829023 3.976357 5.754296 6.095529 4.869575 14 N 3.689215 2.622572 4.951579 6.163138 5.801382 15 H 4.467568 3.596879 5.957678 7.137835 6.606636 16 H 3.945756 2.196825 4.496899 5.952929 5.927784 11 12 13 14 15 11 H 0.000000 12 C 2.633113 0.000000 13 O 2.493216 1.224548 0.000000 14 N 3.969788 1.377725 2.273023 0.000000 15 H 4.557910 2.023245 2.454037 1.011790 0.000000 16 H 4.415016 2.075647 3.144672 1.009905 1.715670 16 16 H 0.000000 Stoichiometry C7H7NO Framework group C1[X(C7H7NO)] Deg. of freedom 42 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 0.220283 -0.022355 -0.018604 2 6 0 -0.460477 1.196992 -0.143494 3 6 0 -1.854889 1.229713 -0.122879 4 6 0 -2.579947 0.045704 0.023993 5 6 0 -1.907153 -1.173826 0.137450 6 6 0 -0.515216 -1.207949 0.109406 7 1 0 0.091873 2.120643 -0.293718 8 1 0 -2.374468 2.178057 -0.229961 9 1 0 -3.666238 0.072514 0.042204 10 1 0 -2.469118 -2.097647 0.244690 11 1 0 0.028357 -2.144029 0.184293 12 6 0 1.718357 -0.136665 -0.034051 13 8 0 2.287925 -1.194218 -0.272147 14 7 0 2.420819 1.023751 0.207003 15 1 0 3.417709 0.900016 0.327910 16 1 0 1.997012 1.768252 0.741804 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8066677 1.2116932 0.9309292 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.416274448454 -0.042243935510 -0.035155701803 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 0.416274448454 -0.042243935510 -0.035155701803 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 0.416274448454 -0.042243935510 -0.035155701803 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.416274448454 -0.042243935510 -0.035155701803 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.870176042855 2.261986490534 -0.271163516572 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 -0.870176042855 2.261986490534 -0.271163516572 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 -0.870176042855 2.261986490534 -0.271163516572 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.870176042855 2.261986490534 -0.271163516572 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.505232885770 2.323821308379 -0.232207402794 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 C3 Shell 10 SP 3 bf 32 - 35 -3.505232885770 2.323821308379 -0.232207402794 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 C3 Shell 11 SP 1 bf 36 - 39 -3.505232885770 2.323821308379 -0.232207402794 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.505232885770 2.323821308379 -0.232207402794 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -4.875394107813 0.086367824890 0.045339557775 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 C4 Shell 14 SP 3 bf 47 - 50 -4.875394107813 0.086367824890 0.045339557775 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 C4 Shell 15 SP 1 bf 51 - 54 -4.875394107813 0.086367824890 0.045339557775 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -4.875394107813 0.086367824890 0.045339557775 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.603997092675 -2.218209833459 0.259742409893 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 C5 Shell 18 SP 3 bf 62 - 65 -3.603997092675 -2.218209833459 0.259742409893 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 C5 Shell 19 SP 1 bf 66 - 69 -3.603997092675 -2.218209833459 0.259742409893 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.603997092675 -2.218209833459 0.259742409893 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.973616720094 -2.282692865818 0.206748287178 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 C6 Shell 22 SP 3 bf 77 - 80 -0.973616720094 -2.282692865818 0.206748287178 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 C6 Shell 23 SP 1 bf 81 - 84 -0.973616720094 -2.282692865818 0.206748287178 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.973616720094 -2.282692865818 0.206748287178 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.173615398990 4.007434530506 -0.555047366650 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 0.173615398990 4.007434530506 -0.555047366650 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.487093965533 4.115931559699 -0.434563498895 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -4.487093965533 4.115931559699 -0.434563498895 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -6.928185022081 0.137031741297 0.079754184140 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -6.928185022081 0.137031741297 0.079754184140 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -4.665956927569 -3.963978497669 0.462396504795 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -4.665956927569 -3.963978497669 0.462396504795 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.053586172186 -4.051626909040 0.348262494220 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 0.053586172186 -4.051626909040 0.348262494220 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 3.247223682972 -0.258259738137 -0.064346397407 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 C12 Shell 36 SP 3 bf 102 - 105 3.247223682972 -0.258259738137 -0.064346397407 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 C12 Shell 37 SP 1 bf 106 - 109 3.247223682972 -0.258259738137 -0.064346397407 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 3.247223682972 -0.258259738137 -0.064346397407 0.8000000000D+00 0.1000000000D+01 Atom O13 Shell 39 S 6 bf 116 - 116 4.323551306737 -2.256745868592 -0.514283148462 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 O13 Shell 40 SP 3 bf 117 - 120 4.323551306737 -2.256745868592 -0.514283148462 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 O13 Shell 41 SP 1 bf 121 - 124 4.323551306737 -2.256745868592 -0.514283148462 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O13 Shell 42 D 1 bf 125 - 130 4.323551306737 -2.256745868592 -0.514283148462 0.8000000000D+00 0.1000000000D+01 Atom N14 Shell 43 S 6 bf 131 - 131 4.574685159743 1.934608913703 0.391178961838 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N14 Shell 44 SP 3 bf 132 - 135 4.574685159743 1.934608913703 0.391178961838 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N14 Shell 45 SP 1 bf 136 - 139 4.574685159743 1.934608913703 0.391178961838 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N14 Shell 46 D 1 bf 140 - 145 4.574685159743 1.934608913703 0.391178961838 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 47 S 3 bf 146 - 146 6.458534477645 1.700783688712 0.619659914771 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 48 S 1 bf 147 - 147 6.458534477645 1.700783688712 0.619659914771 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 49 S 3 bf 148 - 148 3.773805600960 3.341512934024 1.401806804826 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 50 S 1 bf 149 - 149 3.773805600960 3.341512934024 1.401806804826 0.1612777588D+00 0.1000000000D+01 There are 149 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. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.8600897063 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 149 RedAO= T NBF= 149 NBsUse= 149 1.00D-06 NBFU= 149 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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) 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) (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) = -400.951051920 A.U. after 15 cycles Convg = 0.7451D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 149 NBasis= 149 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 149 NOA= 32 NOB= 32 NVA= 117 NVB= 117 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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= 51 IRICut= 51 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 37 vectors were produced by pass 5. 4 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.35D-15 Conv= 1.00D-12. Inverted reduced A of dimension 282 with in-core refinement. Isotropic polarizability for W= 0.000000 75.97 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) 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) (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 -- -19.11183 -14.35572 -10.28973 -10.20333 -10.20278 Alpha occ. eigenvalues -- -10.20046 -10.19925 -10.19670 -10.19456 -1.02985 Alpha occ. eigenvalues -- -0.90284 -0.85961 -0.76117 -0.75190 -0.64183 Alpha occ. eigenvalues -- -0.61209 -0.57616 -0.54932 -0.51054 -0.47907 Alpha occ. eigenvalues -- -0.45482 -0.43536 -0.42792 -0.41170 -0.40627 Alpha occ. eigenvalues -- -0.36304 -0.36008 -0.34899 -0.27258 -0.25883 Alpha occ. eigenvalues -- -0.25834 -0.24718 Alpha virt. eigenvalues -- -0.03631 -0.00800 0.05807 0.07736 0.10192 Alpha virt. eigenvalues -- 0.12615 0.14702 0.15983 0.16905 0.18593 Alpha virt. eigenvalues -- 0.19025 0.25438 0.28755 0.28996 0.30248 Alpha virt. eigenvalues -- 0.32113 0.35861 0.39981 0.47824 0.51434 Alpha virt. eigenvalues -- 0.53271 0.54183 0.55632 0.56866 0.57761 Alpha virt. eigenvalues -- 0.58608 0.59402 0.60312 0.61231 0.62776 Alpha virt. eigenvalues -- 0.63841 0.64837 0.68718 0.69357 0.69947 Alpha virt. eigenvalues -- 0.75523 0.76253 0.80043 0.81747 0.83211 Alpha virt. eigenvalues -- 0.83525 0.85108 0.87259 0.89860 0.91146 Alpha virt. eigenvalues -- 0.93214 0.93808 0.98403 0.99647 1.01069 Alpha virt. eigenvalues -- 1.06560 1.06642 1.09207 1.14520 1.17438 Alpha virt. eigenvalues -- 1.19073 1.23282 1.25034 1.29411 1.33136 Alpha virt. eigenvalues -- 1.39424 1.41870 1.42728 1.44656 1.46753 Alpha virt. eigenvalues -- 1.48496 1.48659 1.50672 1.65551 1.71336 Alpha virt. eigenvalues -- 1.76211 1.77007 1.80048 1.85487 1.86894 Alpha virt. eigenvalues -- 1.89450 1.90417 1.92019 1.96904 2.00624 Alpha virt. eigenvalues -- 2.04565 2.05202 2.11282 2.13548 2.14187 Alpha virt. eigenvalues -- 2.14995 2.18545 2.24439 2.27705 2.29378 Alpha virt. eigenvalues -- 2.30144 2.35134 2.44300 2.49516 2.57282 Alpha virt. eigenvalues -- 2.59485 2.61243 2.63441 2.66113 2.69001 Alpha virt. eigenvalues -- 2.73999 2.74814 2.79869 2.87229 2.97722 Alpha virt. eigenvalues -- 3.06146 3.15301 3.41894 3.82271 4.02455 Alpha virt. eigenvalues -- 4.08128 4.10791 4.13972 4.31473 4.33279 Alpha virt. eigenvalues -- 4.47714 4.70683 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.11183 -14.35572 -10.28973 -10.20333 -10.20278 1 1 C 1S 0.00000 0.00000 0.00128 0.60727 0.78480 2 2S 0.00006 0.00004 -0.00030 0.03005 0.03980 3 2PX 0.00002 -0.00002 -0.00032 0.00022 -0.00015 4 2PY 0.00008 0.00000 -0.00008 -0.00022 0.00023 5 2PZ 0.00002 0.00000 -0.00001 0.00003 -0.00001 6 3S -0.00053 0.00022 0.00658 -0.00556 -0.02077 7 3PX -0.00134 0.00005 0.00396 -0.00296 0.00435 8 3PY -0.00289 -0.00009 0.00278 0.00204 -0.00142 9 3PZ -0.00012 -0.00008 0.00006 -0.00013 0.00016 10 4XX -0.00004 -0.00006 -0.00045 -0.00585 -0.00714 11 4YY -0.00001 -0.00002 -0.00028 -0.00588 -0.00691 12 4ZZ 0.00000 -0.00001 -0.00023 -0.00593 -0.00734 13 4XY 0.00008 -0.00004 0.00001 0.00003 -0.00006 14 4XZ -0.00003 -0.00001 0.00004 0.00000 0.00001 15 4YZ -0.00001 0.00000 -0.00001 0.00000 -0.00005 16 2 C 1S 0.00001 0.00000 -0.00002 0.78305 -0.60589 17 2S -0.00001 -0.00001 -0.00002 0.03896 -0.03082 18 2PX 0.00007 0.00002 -0.00016 -0.00014 -0.00007 19 2PY -0.00004 -0.00001 0.00002 0.00006 0.00039 20 2PZ 0.00000 -0.00001 0.00002 0.00000 -0.00005 21 3S 0.00137 0.00031 -0.00266 -0.01117 0.01768 22 3PX 0.00028 -0.00032 0.00027 0.00180 -0.00126 23 3PY -0.00055 0.00008 0.00080 0.00165 -0.00537 24 3PZ 0.00018 0.00005 -0.00028 -0.00024 0.00062 25 4XX 0.00004 0.00001 -0.00009 -0.00744 0.00538 26 4YY 0.00002 -0.00002 0.00010 -0.00758 0.00535 27 4ZZ 0.00003 0.00000 -0.00006 -0.00761 0.00566 28 4XY -0.00004 0.00001 0.00003 0.00003 0.00015 29 4XZ 0.00001 0.00000 0.00000 -0.00001 -0.00001 30 4YZ -0.00003 0.00000 0.00000 -0.00001 0.00005 31 3 C 1S 0.00001 0.00000 -0.00004 0.05428 -0.04890 32 2S 0.00006 0.00003 -0.00021 0.00225 -0.00197 33 2PX -0.00001 -0.00001 0.00002 -0.00025 0.00018 34 2PY -0.00002 0.00000 0.00004 0.00004 -0.00004 35 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 36 3S -0.00044 -0.00035 0.00194 0.00431 -0.00713 37 3PX -0.00007 -0.00024 0.00080 0.00204 -0.00251 38 3PY 0.00041 0.00000 -0.00114 -0.00118 0.00323 39 3PZ -0.00008 -0.00002 0.00018 0.00012 -0.00032 40 4XX -0.00002 -0.00001 0.00005 -0.00079 0.00080 41 4YY 0.00000 0.00001 -0.00001 -0.00066 0.00062 42 4ZZ 0.00002 0.00001 -0.00008 -0.00067 0.00064 43 4XY 0.00000 0.00000 -0.00001 -0.00005 0.00001 44 4XZ 0.00000 0.00000 0.00001 0.00001 0.00000 45 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00440 -0.00660 47 2S 0.00000 -0.00001 0.00003 0.00016 -0.00054 48 2PX 0.00000 0.00000 -0.00003 -0.00004 0.00001 49 2PY 0.00002 0.00000 -0.00002 -0.00005 0.00004 50 2PZ -0.00001 0.00000 0.00001 0.00001 -0.00001 51 3S -0.00005 0.00006 -0.00107 -0.00114 0.00508 52 3PX 0.00009 0.00009 -0.00076 -0.00067 0.00292 53 3PY 0.00030 -0.00008 -0.00019 0.00006 -0.00010 54 3PZ 0.00001 0.00002 0.00001 0.00000 -0.00006 55 4XX 0.00000 0.00000 -0.00001 -0.00001 0.00002 56 4YY 0.00000 0.00000 0.00000 -0.00002 0.00006 57 4ZZ 0.00000 0.00000 -0.00001 -0.00006 -0.00002 58 4XY 0.00001 0.00000 -0.00001 0.00002 -0.00002 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 61 5 C 1S 0.00000 0.00000 -0.00003 0.00053 0.00128 62 2S 0.00001 0.00000 -0.00014 -0.00010 0.00028 63 2PX 0.00003 0.00001 -0.00004 -0.00003 -0.00001 64 2PY -0.00001 0.00000 0.00000 -0.00001 0.00002 65 2PZ 0.00001 0.00000 0.00001 0.00000 -0.00001 66 3S 0.00003 -0.00008 0.00134 0.00113 -0.00487 67 3PX -0.00026 0.00003 0.00081 0.00041 -0.00144 68 3PY 0.00048 -0.00005 0.00036 0.00035 -0.00259 69 3PZ -0.00011 -0.00001 -0.00005 -0.00004 0.00032 70 4XX -0.00001 0.00000 0.00002 0.00004 0.00005 71 4YY 0.00001 0.00000 -0.00001 0.00001 0.00001 72 4ZZ 0.00002 0.00000 -0.00006 -0.00005 0.00007 73 4XY 0.00001 0.00000 0.00001 0.00000 0.00003 74 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 -0.00001 -0.00001 0.00001 76 6 C 1S 0.00001 0.00000 -0.00002 0.01834 0.02533 77 2S 0.00004 0.00000 -0.00014 0.00064 0.00079 78 2PX -0.00002 -0.00001 -0.00004 -0.00008 -0.00010 79 2PY -0.00001 0.00001 0.00005 -0.00021 -0.00022 80 2PZ -0.00002 0.00000 -0.00002 0.00003 0.00003 81 3S -0.00162 -0.00008 0.00094 0.00134 0.00786 82 3PX -0.00053 0.00001 0.00108 0.00126 -0.00087 83 3PY -0.00139 -0.00002 0.00079 0.00040 0.00388 84 3PZ 0.00032 0.00003 -0.00016 -0.00008 -0.00038 85 4XX 0.00004 -0.00001 -0.00001 -0.00032 -0.00051 86 4YY -0.00007 0.00002 0.00012 -0.00034 -0.00058 87 4ZZ 0.00002 0.00000 -0.00006 -0.00026 -0.00040 88 4XY -0.00003 0.00000 0.00004 -0.00005 -0.00011 89 4XZ 0.00001 0.00000 -0.00001 0.00001 0.00001 90 4YZ 0.00003 0.00000 -0.00004 0.00001 0.00002 91 7 H 1S 0.00000 0.00002 -0.00005 -0.00038 0.00027 92 2S 0.00006 -0.00005 -0.00007 0.00085 -0.00022 93 8 H 1S -0.00001 0.00001 0.00004 -0.00003 -0.00007 94 2S -0.00013 -0.00002 0.00043 0.00050 -0.00091 95 9 H 1S 0.00001 0.00001 -0.00004 -0.00003 0.00008 96 2S 0.00002 0.00003 -0.00015 -0.00006 0.00062 97 10 H 1S 0.00003 0.00000 0.00000 0.00000 -0.00009 98 2S 0.00009 -0.00001 0.00025 0.00017 -0.00066 99 11 H 1S 0.00006 0.00000 -0.00008 -0.00008 0.00003 100 2S -0.00054 -0.00001 0.00007 -0.00018 0.00073 101 12 C 1S -0.00004 0.00003 0.99295 -0.00098 -0.00125 102 2S 0.00032 0.00020 0.04864 -0.00030 -0.00017 103 2PX 0.00001 0.00017 0.00047 0.00014 0.00024 104 2PY 0.00002 0.00025 -0.00008 -0.00003 0.00000 105 2PZ 0.00000 0.00004 -0.00007 0.00001 0.00000 106 3S -0.00215 -0.00067 -0.00997 0.00335 0.00231 107 3PX -0.00241 -0.00005 0.00568 -0.00217 -0.00107 108 3PY 0.00520 0.00006 -0.00504 -0.00010 0.00003 109 3PZ 0.00104 0.00011 -0.00093 -0.00002 -0.00007 110 4XX -0.00023 0.00006 -0.00896 -0.00032 -0.00050 111 4YY -0.00071 0.00009 -0.00833 -0.00015 -0.00019 112 4ZZ -0.00015 -0.00002 -0.00941 -0.00012 -0.00010 113 4XY 0.00040 0.00004 -0.00024 0.00001 0.00003 114 4XZ 0.00010 0.00001 -0.00008 0.00000 0.00001 115 4YZ -0.00016 0.00001 0.00029 0.00000 0.00002 116 13 O 1S 0.99266 -0.00001 0.00000 -0.00001 0.00002 117 2S 0.02531 -0.00003 0.00094 -0.00008 0.00005 118 2PX -0.00050 0.00000 0.00003 -0.00001 -0.00002 119 2PY 0.00100 -0.00003 0.00003 0.00000 0.00002 120 2PZ 0.00021 -0.00001 0.00003 0.00001 0.00002 121 3S 0.01633 0.00032 -0.00634 0.00019 -0.00047 122 3PX -0.00109 -0.00009 0.00078 0.00015 0.00023 123 3PY 0.00183 0.00002 -0.00251 0.00015 -0.00001 124 3PZ 0.00048 -0.00002 -0.00065 0.00002 -0.00004 125 4XX -0.00826 -0.00002 0.00056 0.00000 0.00006 126 4YY -0.00797 -0.00011 0.00013 0.00002 0.00011 127 4ZZ -0.00837 -0.00004 0.00073 -0.00009 0.00002 128 4XY -0.00027 -0.00003 0.00020 -0.00001 0.00000 129 4XZ -0.00007 0.00000 0.00005 0.00000 0.00001 130 4YZ 0.00012 -0.00002 -0.00017 0.00003 0.00004 131 14 N 1S 0.00002 0.99262 -0.00017 0.00000 0.00000 132 2S 0.00015 0.03486 -0.00012 -0.00006 -0.00004 133 2PX -0.00005 0.00003 0.00019 0.00002 0.00000 134 2PY 0.00002 -0.00012 0.00021 0.00004 0.00001 135 2PZ 0.00000 0.00049 0.00003 0.00000 -0.00002 136 3S -0.00161 0.00427 0.00256 0.00003 -0.00018 137 3PX 0.00116 0.00000 -0.00161 0.00009 0.00007 138 3PY 0.00006 0.00006 0.00067 -0.00039 -0.00001 139 3PZ 0.00000 -0.00014 0.00024 -0.00008 0.00005 140 4XX 0.00006 -0.00838 -0.00021 0.00003 0.00005 141 4YY -0.00001 -0.00841 -0.00065 0.00006 0.00006 142 4ZZ 0.00002 -0.00840 0.00004 -0.00004 -0.00002 143 4XY 0.00000 -0.00004 -0.00022 0.00001 0.00000 144 4XZ 0.00003 0.00000 -0.00010 0.00000 -0.00001 145 4YZ -0.00005 0.00002 -0.00011 0.00002 0.00002 146 15 H 1S -0.00007 0.00031 0.00019 -0.00003 -0.00001 147 2S -0.00025 -0.00053 0.00028 0.00009 0.00005 148 16 H 1S 0.00018 0.00028 -0.00025 -0.00002 -0.00001 149 2S 0.00006 -0.00050 -0.00040 0.00029 0.00004 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.20046 -10.19925 -10.19670 -10.19456 -1.02985 1 1 C 1S 0.00346 0.00493 -0.00556 -0.03124 -0.02419 2 2S -0.00001 0.00046 -0.00020 -0.00218 0.04607 3 2PX 0.00008 -0.00002 0.00005 0.00027 0.02890 4 2PY 0.00000 0.00003 0.00002 0.00029 -0.00691 5 2PZ 0.00000 0.00000 -0.00001 -0.00003 -0.00083 6 3S 0.00218 -0.00575 -0.00344 0.00997 0.00120 7 3PX -0.00231 0.00347 0.00183 -0.00560 0.00423 8 3PY -0.00002 -0.00106 0.00068 -0.00168 -0.02277 9 3PZ 0.00003 0.00003 -0.00004 0.00026 -0.00262 10 4XX -0.00003 0.00003 0.00006 0.00001 0.00734 11 4YY 0.00002 0.00003 0.00005 -0.00015 -0.00081 12 4ZZ -0.00010 0.00003 0.00008 0.00009 -0.00254 13 4XY 0.00000 -0.00002 0.00001 -0.00007 -0.00201 14 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00061 15 4YZ -0.00001 0.00000 0.00000 0.00003 -0.00013 16 2 C 1S -0.02413 -0.06966 0.00039 0.00096 -0.00569 17 2S -0.00125 -0.00420 -0.00019 0.00019 0.01061 18 2PX 0.00012 0.00036 0.00001 -0.00001 0.00612 19 2PY 0.00003 0.00005 0.00004 0.00002 -0.00520 20 2PZ -0.00001 -0.00002 0.00000 0.00001 0.00039 21 3S -0.00170 0.01185 0.00300 -0.00509 0.03019 22 3PX 0.00051 -0.00376 -0.00139 0.00174 -0.01071 23 3PY 0.00141 -0.00381 -0.00151 0.00264 -0.01071 24 3PZ -0.00017 0.00053 0.00018 -0.00037 0.00337 25 4XX 0.00021 0.00020 -0.00001 0.00005 0.00099 26 4YY 0.00019 0.00042 -0.00001 0.00008 0.00014 27 4ZZ 0.00022 0.00043 -0.00009 0.00004 -0.00048 28 4XY 0.00003 0.00005 -0.00001 -0.00002 -0.00065 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00012 30 4YZ 0.00000 0.00000 0.00000 -0.00001 -0.00021 31 3 C 1S 0.22788 0.96352 0.00782 0.00027 -0.00120 32 2S 0.01081 0.04854 0.00051 -0.00026 0.00377 33 2PX 0.00017 0.00012 0.00002 -0.00002 0.00102 34 2PY 0.00026 -0.00029 0.00003 0.00002 -0.00088 35 2PZ -0.00003 0.00003 0.00000 0.00000 0.00009 36 3S 0.00394 -0.02175 -0.00455 0.00483 -0.01572 37 3PX 0.00004 -0.00279 -0.00118 0.00138 -0.00916 38 3PY -0.00311 0.00557 0.00208 -0.00248 0.00553 39 3PZ 0.00035 -0.00059 -0.00021 0.00027 -0.00107 40 4XX -0.00241 -0.00879 -0.00002 -0.00001 -0.00033 41 4YY -0.00245 -0.00889 0.00004 -0.00003 0.00008 42 4ZZ -0.00239 -0.00916 -0.00003 -0.00010 0.00008 43 4XY -0.00012 0.00011 0.00003 0.00001 0.00004 44 4XZ 0.00002 -0.00002 0.00000 0.00000 -0.00005 45 4YZ 0.00001 -0.00004 -0.00001 -0.00001 0.00000 46 4 C 1S 0.96339 -0.22833 -0.07312 0.00610 -0.00096 47 2S 0.04810 -0.01208 -0.00430 0.00052 0.00158 48 2PX 0.00017 -0.00027 -0.00024 0.00001 0.00100 49 2PY -0.00003 -0.00025 0.00026 0.00001 0.00019 50 2PZ 0.00000 0.00003 -0.00002 0.00000 -0.00010 51 3S -0.01621 0.01333 0.00974 -0.00590 0.00549 52 3PX -0.00359 0.00545 0.00424 -0.00320 0.00430 53 3PY 0.00032 0.00142 -0.00163 0.00029 -0.00084 54 3PZ 0.00006 -0.00027 0.00007 0.00003 0.00041 55 4XX -0.00908 0.00190 0.00045 0.00004 0.00006 56 4YY -0.00899 0.00169 0.00023 0.00005 0.00006 57 4ZZ -0.00929 0.00197 0.00049 0.00001 -0.00014 58 4XY -0.00001 -0.00009 0.00007 -0.00005 0.00005 59 4XZ 0.00000 0.00001 -0.00001 0.00000 0.00000 60 4YZ -0.00004 0.00004 0.00003 0.00000 -0.00002 61 5 C 1S 0.06911 -0.02416 0.98144 -0.13078 -0.00165 62 2S 0.00286 -0.00093 0.04922 -0.00723 0.00334 63 2PX 0.00013 -0.00001 0.00006 -0.00036 0.00202 64 2PY -0.00031 0.00002 0.00025 -0.00009 0.00058 65 2PZ 0.00003 0.00000 -0.00002 0.00002 -0.00012 66 3S 0.00652 -0.00628 -0.01904 0.01190 -0.00226 67 3PX 0.00047 -0.00164 -0.00233 0.00387 -0.00059 68 3PY 0.00350 -0.00303 -0.00430 0.00363 -0.00134 69 3PZ -0.00038 0.00034 0.00050 -0.00045 -0.00026 70 4XX -0.00094 0.00032 -0.00911 0.00074 0.00013 71 4YY -0.00097 0.00039 -0.00914 0.00099 -0.00008 72 4ZZ -0.00086 0.00033 -0.00941 0.00103 -0.00018 73 4XY 0.00013 -0.00004 -0.00009 0.00007 0.00006 74 4XZ -0.00001 0.00000 0.00000 0.00000 -0.00006 75 4YZ 0.00001 -0.00001 -0.00003 0.00000 -0.00001 76 6 C 1S 0.00336 -0.00197 0.13026 0.98373 -0.00827 77 2S 0.00020 -0.00034 0.00584 0.04955 0.01545 78 2PX 0.00006 -0.00001 0.00035 -0.00020 0.00820 79 2PY -0.00002 -0.00004 -0.00001 0.00034 0.00548 80 2PZ 0.00000 0.00000 -0.00001 -0.00001 -0.00108 81 3S -0.00303 0.00457 0.00736 -0.02139 -0.00016 82 3PX 0.00083 -0.00180 -0.00310 0.00288 -0.00257 83 3PY -0.00169 0.00247 0.00270 -0.00536 -0.00015 84 3PZ 0.00014 -0.00019 -0.00021 0.00044 0.00137 85 4XX 0.00002 0.00000 -0.00162 -0.00899 0.00114 86 4YY -0.00003 0.00000 -0.00145 -0.00917 0.00038 87 4ZZ -0.00002 -0.00007 -0.00147 -0.00939 -0.00093 88 4XY -0.00003 0.00001 -0.00003 0.00008 0.00060 89 4XZ 0.00000 0.00000 0.00001 -0.00002 -0.00022 90 4YZ 0.00000 -0.00001 0.00000 -0.00003 -0.00004 91 7 H 1S -0.00006 0.00009 0.00007 -0.00009 0.00342 92 2S -0.00035 0.00084 0.00051 -0.00073 0.00535 93 8 H 1S -0.00008 -0.00048 -0.00006 0.00007 0.00025 94 2S 0.00097 0.00055 -0.00041 0.00067 -0.00256 95 9 H 1S -0.00045 0.00016 0.00007 -0.00008 0.00039 96 2S 0.00109 0.00065 0.00072 -0.00060 0.00108 97 10 H 1S -0.00001 -0.00006 -0.00047 0.00012 0.00044 98 2S 0.00077 -0.00070 0.00085 0.00077 -0.00054 99 11 H 1S -0.00007 0.00010 0.00000 -0.00047 0.00535 100 2S -0.00036 0.00077 0.00093 0.00058 0.00403 101 12 C 1S -0.00001 -0.00002 0.00000 0.00004 -0.13123 102 2S -0.00005 -0.00005 -0.00007 -0.00012 0.25807 103 2PX -0.00002 0.00003 0.00002 -0.00004 0.09047 104 2PY 0.00000 0.00000 0.00002 0.00002 -0.11252 105 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02513 106 3S 0.00101 -0.00087 -0.00033 0.00125 0.06820 107 3PX -0.00060 0.00022 -0.00033 -0.00081 -0.03095 108 3PY 0.00012 0.00025 -0.00070 -0.00004 0.03996 109 3PZ 0.00001 0.00000 -0.00007 -0.00003 0.00868 110 4XX 0.00001 -0.00003 0.00001 0.00010 -0.00941 111 4YY 0.00001 -0.00005 -0.00004 0.00004 0.01097 112 4ZZ -0.00002 -0.00003 -0.00003 -0.00002 -0.02040 113 4XY 0.00000 -0.00002 0.00001 0.00000 -0.01404 114 4XZ 0.00000 0.00001 -0.00001 0.00000 -0.00323 115 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00869 116 13 O 1S -0.00001 -0.00001 0.00000 0.00000 -0.17713 117 2S -0.00002 -0.00003 0.00000 -0.00001 0.37819 118 2PX -0.00001 0.00000 0.00001 0.00000 -0.06780 119 2PY -0.00001 0.00000 0.00000 -0.00002 0.13316 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.03033 121 3S 0.00012 0.00025 -0.00016 -0.00002 0.38508 122 3PX 0.00006 -0.00002 0.00005 0.00011 -0.02526 123 3PY 0.00004 0.00006 0.00002 0.00007 0.05474 124 3PZ 0.00001 0.00004 0.00000 -0.00002 0.01324 125 4XX -0.00002 -0.00003 0.00000 0.00000 -0.00748 126 4YY -0.00001 -0.00001 0.00001 0.00000 0.00501 127 4ZZ -0.00002 -0.00001 -0.00003 -0.00001 -0.00840 128 4XY 0.00001 -0.00001 0.00001 0.00000 -0.00924 129 4XZ 0.00000 0.00000 -0.00001 0.00001 -0.00239 130 4YZ 0.00000 0.00001 0.00001 0.00000 0.00355 131 14 N 1S 0.00000 -0.00001 -0.00001 -0.00002 -0.06116 132 2S -0.00001 -0.00003 -0.00005 -0.00006 0.12739 133 2PX 0.00001 0.00003 0.00000 0.00002 -0.01279 134 2PY 0.00001 -0.00001 0.00000 0.00001 -0.04567 135 2PZ 0.00000 0.00000 0.00001 0.00001 0.00043 136 3S 0.00002 0.00004 0.00058 0.00036 0.10353 137 3PX 0.00003 -0.00014 -0.00009 -0.00019 0.00617 138 3PY -0.00004 0.00003 -0.00024 -0.00012 -0.02150 139 3PZ -0.00001 -0.00001 -0.00009 -0.00006 -0.00010 140 4XX 0.00000 -0.00002 -0.00003 -0.00001 0.00206 141 4YY 0.00000 0.00000 -0.00001 -0.00003 0.00800 142 4ZZ -0.00002 -0.00003 -0.00003 -0.00004 -0.00412 143 4XY -0.00001 0.00000 0.00001 0.00000 0.00229 144 4XZ 0.00000 0.00000 0.00001 0.00000 0.00051 145 4YZ 0.00000 0.00001 0.00001 0.00000 0.00406 146 15 H 1S -0.00001 0.00003 -0.00002 0.00000 0.03128 147 2S 0.00003 0.00006 0.00002 0.00010 -0.00115 148 16 H 1S 0.00001 -0.00002 0.00000 -0.00001 0.02753 149 2S 0.00000 -0.00002 0.00006 0.00000 0.00093 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.90284 -0.85961 -0.76117 -0.75190 -0.64183 1 1 C 1S -0.02562 -0.09513 -0.12930 -0.01023 -0.05465 2 2S 0.04917 0.18370 0.25672 0.02036 0.11428 3 2PX 0.01039 -0.05878 0.00615 -0.00251 0.16545 4 2PY 0.01967 0.00095 0.00619 -0.11617 0.01101 5 2PZ 0.00247 0.00038 -0.00026 0.01280 -0.00026 6 3S 0.02598 0.11017 0.19240 0.01696 0.08523 7 3PX 0.00287 -0.01857 0.01431 -0.00020 0.05032 8 3PY 0.02232 0.00237 0.00373 -0.01908 0.00918 9 3PZ 0.00460 0.00017 0.00036 0.00268 -0.00020 10 4XX 0.00177 0.00047 -0.00135 0.00043 0.00585 11 4YY -0.00055 0.00339 0.00156 -0.00049 -0.00938 12 4ZZ -0.00282 -0.01015 -0.01198 -0.00094 -0.00427 13 4XY 0.00234 -0.00031 -0.00056 0.01047 -0.00011 14 4XZ 0.00105 -0.00015 0.00008 -0.00101 0.00021 15 4YZ -0.00034 -0.00167 -0.00168 -0.00023 0.00054 16 2 C 1S -0.02029 -0.09449 -0.05888 0.11052 0.06162 17 2S 0.03805 0.18089 0.11607 -0.21825 -0.12480 18 2PX 0.00782 -0.03055 0.08255 0.06268 0.08624 19 2PY -0.00976 -0.05133 -0.05569 -0.02015 -0.04528 20 2PZ 0.00175 0.00602 0.00469 0.00174 0.00480 21 3S 0.00658 0.11208 0.08739 -0.16550 -0.10604 22 3PX 0.01277 -0.00152 0.01490 0.00176 0.01249 23 3PY 0.00170 -0.00231 -0.00108 -0.01312 -0.01620 24 3PZ 0.00029 0.00074 0.00024 0.00028 0.00067 25 4XX 0.00057 0.00304 -0.00524 -0.00633 0.00113 26 4YY 0.00076 0.00290 0.00720 0.00329 0.00097 27 4ZZ -0.00246 -0.01047 -0.00559 0.01055 0.00532 28 4XY -0.00056 -0.00013 -0.00483 -0.00212 -0.00489 29 4XZ 0.00022 -0.00027 0.00055 0.00061 0.00066 30 4YZ -0.00032 -0.00189 -0.00173 0.00125 0.00072 31 3 C 1S -0.00940 -0.09283 0.06435 0.11488 0.02276 32 2S 0.01709 0.17757 -0.12626 -0.22685 -0.04611 33 2PX 0.00694 0.03026 0.07136 -0.05756 -0.12930 34 2PY -0.00387 -0.05154 0.05582 -0.01052 -0.06940 35 2PZ 0.00058 0.00520 -0.00742 0.00223 0.01034 36 3S 0.02035 0.11296 -0.09562 -0.17072 -0.02995 37 3PX 0.00841 0.00390 0.01227 -0.00406 -0.02684 38 3PY -0.00092 -0.00577 0.00386 -0.01207 -0.02521 39 3PZ -0.00073 0.00049 -0.00096 0.00168 0.00374 40 4XX 0.00111 0.00310 0.00514 -0.00566 -0.00472 41 4YY -0.00005 0.00270 -0.00696 0.00250 0.00582 42 4ZZ -0.00119 -0.01033 0.00623 0.01105 0.00218 43 4XY -0.00018 -0.00008 -0.00478 0.00207 0.00599 44 4XZ -0.00003 -0.00025 0.00052 0.00009 -0.00050 45 4YZ -0.00013 -0.00174 0.00187 0.00118 -0.00059 46 4 C 1S -0.00651 -0.09116 0.12503 0.00345 -0.09496 47 2S 0.01233 0.17435 -0.24664 -0.00679 0.19512 48 2PX 0.00517 0.05937 -0.02759 -0.00249 -0.05209 49 2PY 0.00043 -0.00024 0.00424 -0.11358 -0.00209 50 2PZ -0.00012 -0.00147 0.00054 0.01232 0.00117 51 3S 0.00834 0.11083 -0.18024 -0.00611 0.15207 52 3PX 0.00187 0.00741 0.00860 0.00010 -0.04182 53 3PY 0.00323 0.00008 0.00021 -0.01744 -0.00045 54 3PZ -0.00032 -0.00005 -0.00010 0.00181 0.00100 55 4XX 0.00031 0.00303 -0.00130 -0.00036 0.00136 56 4YY 0.00020 0.00278 -0.00252 0.00031 -0.00322 57 4ZZ -0.00075 -0.01019 0.01214 0.00030 -0.00768 58 4XY 0.00004 0.00007 0.00040 -0.01062 -0.00038 59 4XZ -0.00001 -0.00034 0.00030 0.00116 -0.00015 60 4YZ -0.00010 -0.00164 0.00185 0.00027 -0.00058 61 5 C 1S -0.00594 -0.09010 0.07306 -0.11048 0.01829 62 2S 0.01261 0.17230 -0.14305 0.21824 -0.03659 63 2PX 0.00247 0.03083 0.06172 0.06218 -0.12884 64 2PY 0.00425 0.05050 -0.05759 -0.01315 0.07287 65 2PZ -0.00034 -0.00587 0.00485 0.00019 -0.00465 66 3S -0.00938 0.10873 -0.11104 0.16112 -0.02631 67 3PX -0.01077 0.00344 0.00960 0.00253 -0.02785 68 3PY -0.00121 0.00552 -0.00519 -0.01039 0.02171 69 3PZ 0.00038 -0.00064 0.00004 0.00102 -0.00173 70 4XX -0.00012 0.00289 0.00465 0.00615 -0.00556 71 4YY 0.00032 0.00279 -0.00702 -0.00311 0.00653 72 4ZZ -0.00048 -0.01004 0.00720 -0.01060 0.00179 73 4XY 0.00004 -0.00002 0.00404 0.00202 -0.00543 74 4XZ 0.00004 -0.00031 -0.00035 -0.00062 0.00077 75 4YZ -0.00011 -0.00155 0.00164 -0.00093 -0.00046 76 6 C 1S -0.00730 -0.09154 -0.04658 -0.11643 0.06772 77 2S 0.01421 0.17465 0.09139 0.22978 -0.13757 78 2PX -0.00023 -0.02610 0.08768 -0.05423 0.07409 79 2PY 0.00844 0.05422 0.05305 -0.00220 0.03327 80 2PZ -0.00010 -0.00439 -0.00652 0.00215 -0.00419 81 3S 0.02887 0.10938 0.07359 0.17193 -0.10511 82 3PX -0.01598 -0.00115 0.01209 -0.00439 0.00929 83 3PY 0.00624 0.00507 0.00431 -0.01075 0.01914 84 3PZ -0.00132 -0.00002 -0.00021 0.00209 -0.00190 85 4XX 0.00013 0.00318 -0.00506 0.00595 0.00152 86 4YY 0.00065 0.00287 0.00700 -0.00251 0.00080 87 4ZZ -0.00070 -0.01032 -0.00454 -0.01123 0.00581 88 4XY 0.00048 0.00013 0.00577 -0.00195 0.00485 89 4XZ 0.00005 -0.00031 -0.00044 -0.00020 -0.00021 90 4YZ -0.00027 -0.00145 -0.00138 -0.00088 0.00053 91 7 H 1S 0.01156 0.03574 0.03636 -0.06806 -0.04621 92 2S 0.00475 0.00115 0.00391 -0.01175 -0.01771 93 8 H 1S 0.00315 0.03491 -0.03631 -0.06888 -0.01712 94 2S 0.00088 0.00365 -0.00635 -0.01231 -0.00356 95 9 H 1S 0.00212 0.03414 -0.07128 -0.00224 0.09446 96 2S 0.00044 0.00378 -0.01150 -0.00034 0.02676 97 10 H 1S 0.00190 0.03331 -0.04095 0.06470 -0.01202 98 2S -0.00155 0.00312 -0.00757 0.01102 -0.00273 99 11 H 1S 0.00145 0.03319 0.02825 0.06585 -0.04788 100 2S 0.00011 0.00117 0.00251 0.00787 -0.01461 101 12 C 1S -0.03218 -0.00356 -0.03384 -0.00210 -0.09337 102 2S 0.06804 0.00547 0.07076 0.00415 0.20380 103 2PX 0.00590 -0.05860 -0.12144 -0.01342 -0.13145 104 2PY 0.20344 -0.01029 0.02339 0.00173 0.09722 105 2PZ 0.04767 -0.00297 0.00357 0.00576 0.01455 106 3S 0.01164 0.01794 0.03779 0.00475 0.13506 107 3PX -0.01656 -0.01251 -0.01556 -0.00112 -0.04279 108 3PY -0.03052 0.00329 0.00676 0.00015 0.02313 109 3PZ -0.00631 0.00149 0.00310 0.00079 0.00740 110 4XX 0.00279 0.00538 0.00759 0.00124 0.00093 111 4YY 0.00160 -0.00370 -0.00656 -0.00095 -0.00847 112 4ZZ -0.00217 -0.00037 -0.00283 -0.00006 -0.00834 113 4XY 0.02088 -0.00212 -0.00044 0.00348 0.00294 114 4XZ 0.00499 -0.00052 -0.00021 0.00017 0.00012 115 4YZ 0.00174 -0.00121 -0.00161 -0.00018 -0.00101 116 13 O 1S 0.08927 0.00812 0.02549 0.00927 0.04422 117 2S -0.19362 -0.01861 -0.05814 -0.02118 -0.10111 118 2PX 0.03654 -0.00789 -0.01959 -0.00458 -0.03641 119 2PY -0.03712 -0.00915 -0.01313 -0.00524 0.01963 120 2PZ -0.00826 -0.00191 -0.00292 0.00057 0.00165 121 3S -0.20734 -0.01581 -0.05767 -0.02278 -0.11417 122 3PX 0.01903 -0.00289 -0.01123 -0.00296 -0.02029 123 3PY -0.00843 -0.00280 -0.00203 -0.00254 0.01842 124 3PZ -0.00233 -0.00064 -0.00073 0.00056 0.00158 125 4XX 0.00122 0.00105 0.00259 0.00087 0.00271 126 4YY 0.00324 -0.00127 -0.00113 -0.00034 0.00318 127 4ZZ 0.00337 -0.00008 -0.00014 -0.00003 -0.00051 128 4XY 0.00368 -0.00041 -0.00199 -0.00008 -0.00481 129 4XZ 0.00088 -0.00011 -0.00044 -0.00022 -0.00078 130 4YZ 0.00006 -0.00037 -0.00037 0.00009 0.00067 131 14 N 1S -0.18328 0.03558 0.03168 -0.00731 0.03322 132 2S 0.37973 -0.07504 -0.06862 0.01614 -0.07401 133 2PX -0.01923 -0.01125 -0.04669 0.00634 -0.14905 134 2PY -0.02333 0.00497 -0.00830 0.00047 -0.10129 135 2PZ 0.03887 -0.00838 -0.01370 0.00392 -0.05224 136 3S 0.42180 -0.08156 -0.07897 0.01766 -0.08939 137 3PX -0.01610 -0.00311 -0.02156 0.00485 -0.06852 138 3PY -0.01459 0.00085 -0.00360 0.00124 -0.04772 139 3PZ 0.02031 -0.00559 -0.00805 0.00316 -0.02619 140 4XX 0.00896 -0.00135 -0.00083 0.00033 -0.00380 141 4YY -0.00041 -0.00057 -0.00040 -0.00011 0.00261 142 4ZZ -0.01117 0.00175 0.00095 -0.00012 -0.00090 143 4XY -0.00279 0.00127 0.00362 -0.00015 0.01000 144 4XZ -0.00143 0.00010 -0.00031 -0.00003 -0.00114 145 4YZ 0.00989 -0.00200 -0.00182 0.00028 -0.00310 146 15 H 1S 0.10888 -0.02793 -0.04215 0.00794 -0.09665 147 2S 0.00306 -0.00168 -0.00683 0.00006 -0.03170 148 16 H 1S 0.11956 -0.02096 -0.01965 0.00361 -0.05054 149 2S 0.00252 0.00093 -0.00070 -0.00234 -0.01733 16 17 18 19 20 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.61209 -0.57616 -0.54932 -0.51054 -0.47907 1 1 C 1S 0.01612 -0.06098 0.01980 -0.02078 0.03085 2 2S -0.03394 0.12928 -0.04080 0.04366 -0.06622 3 2PX 0.00210 -0.10218 0.15010 0.05336 -0.13549 4 2PY 0.20949 0.02184 -0.02677 -0.02831 0.09132 5 2PZ -0.02263 -0.00454 0.00570 -0.01280 -0.00067 6 3S -0.03196 0.08699 -0.03656 0.08016 -0.08443 7 3PX 0.00253 0.01265 0.02572 0.05721 0.02141 8 3PY 0.03047 -0.00542 -0.01057 -0.00759 0.00597 9 3PZ -0.00574 0.00019 0.00237 -0.00749 0.00118 10 4XX 0.00025 -0.00867 -0.00027 -0.00721 -0.00898 11 4YY 0.00116 0.00067 0.00185 0.00630 0.01233 12 4ZZ 0.00117 -0.00405 0.00175 -0.00089 0.00216 13 4XY -0.00749 -0.00375 -0.00021 -0.00205 0.00571 14 4XZ 0.00052 -0.00001 0.00035 -0.00028 0.00000 15 4YZ 0.00020 -0.00015 0.00048 -0.00144 -0.00120 16 2 C 1S -0.09006 -0.00481 0.00277 -0.02939 -0.03143 17 2S 0.18452 0.00718 -0.00600 0.06119 0.05979 18 2PX 0.11041 0.09665 0.02777 0.08995 0.17197 19 2PY 0.01723 -0.12202 0.14686 0.10976 0.02547 20 2PZ -0.00514 0.01315 -0.01406 -0.02403 -0.00475 21 3S 0.16239 0.03011 -0.00676 0.08442 0.13052 22 3PX 0.05817 0.02258 0.02664 0.01409 0.05319 23 3PY 0.02359 -0.05098 0.04610 0.04427 -0.01970 24 3PZ -0.00127 0.00778 0.00084 -0.01175 0.00515 25 4XX -0.00622 -0.00775 0.00443 -0.00370 -0.00748 26 4YY 0.00303 0.00662 -0.00207 0.00504 0.00721 27 4ZZ -0.00721 -0.00087 0.00058 -0.00189 -0.00292 28 4XY 0.00285 -0.00131 0.00120 0.00002 0.00699 29 4XZ -0.00034 0.00052 0.00025 -0.00059 -0.00054 30 4YZ -0.00182 -0.00076 0.00016 -0.00094 -0.00189 31 3 C 1S 0.08228 0.05883 -0.02020 0.01970 0.04268 32 2S -0.16996 -0.12255 0.04186 -0.04132 -0.08817 33 2PX 0.12305 -0.02734 -0.04595 -0.03550 -0.09761 34 2PY 0.00888 -0.11510 0.11340 0.12565 -0.07447 35 2PZ -0.00308 0.01423 -0.01114 -0.01702 0.01150 36 3S -0.12764 -0.10738 0.05962 -0.04563 -0.12558 37 3PX 0.05007 -0.00163 -0.01021 -0.02045 -0.03276 38 3PY -0.02012 -0.04983 0.04179 0.03488 -0.01361 39 3PZ 0.00029 0.00492 -0.00616 -0.00394 0.00123 40 4XX 0.00747 0.00116 0.00027 0.00590 0.00509 41 4YY -0.00418 0.00088 0.00107 -0.00128 -0.00165 42 4ZZ 0.00644 0.00434 -0.00121 0.00170 0.00325 43 4XY 0.00138 0.00462 0.00066 0.00254 0.00892 44 4XZ -0.00031 -0.00054 -0.00008 -0.00057 -0.00113 45 4YZ 0.00149 0.00046 -0.00038 0.00036 0.00048 46 4 C 1S 0.00923 -0.05741 0.00581 -0.02017 -0.04440 47 2S -0.01910 0.11957 -0.01150 0.04125 0.09025 48 2PX 0.00070 -0.02951 -0.07711 -0.21299 -0.15781 49 2PY -0.19744 -0.03382 0.00628 -0.03970 0.11271 50 2PZ 0.02132 0.00444 0.00098 0.00725 -0.00826 51 3S -0.01377 0.09312 -0.00165 0.04805 0.12193 52 3PX 0.00319 -0.03083 -0.02771 -0.07224 -0.04425 53 3PY -0.04790 -0.01183 0.00249 -0.01151 0.04545 54 3PZ 0.00532 0.00226 0.00080 0.00202 -0.00306 55 4XX -0.00069 0.00360 -0.00146 0.00365 0.00993 56 4YY 0.00116 -0.00738 0.00393 -0.00117 -0.01106 57 4ZZ 0.00070 -0.00464 0.00087 -0.00134 -0.00375 58 4XY -0.00905 -0.00141 0.00002 -0.00100 0.00053 59 4XZ 0.00102 0.00000 0.00011 -0.00010 -0.00029 60 4YZ 0.00025 0.00044 -0.00033 -0.00007 0.00091 61 5 C 1S -0.09449 0.03631 -0.01802 0.00857 0.05284 62 2S 0.19450 -0.07662 0.03698 -0.01750 -0.10889 63 2PX -0.09701 -0.07842 -0.03376 -0.12489 0.13036 64 2PY -0.01381 0.11782 -0.10285 -0.10020 0.01031 65 2PZ 0.00349 -0.01067 0.01152 0.01148 -0.00334 66 3S 0.15218 -0.06066 0.06221 -0.02440 -0.15742 67 3PX -0.04330 -0.00850 -0.00406 -0.05083 0.02235 68 3PY -0.02875 0.04132 -0.03647 -0.03070 0.00776 69 3PZ 0.00443 -0.00364 0.00388 0.00303 -0.00163 70 4XX -0.00633 -0.00186 0.00123 0.00293 0.00930 71 4YY 0.00292 0.00306 0.00014 0.00097 -0.00591 72 4ZZ -0.00756 0.00245 -0.00110 0.00101 0.00395 73 4XY 0.00268 -0.00371 -0.00035 -0.00239 -0.00945 74 4XZ -0.00032 0.00051 0.00001 0.00002 0.00089 75 4YZ -0.00130 0.00003 -0.00016 -0.00003 0.00142 76 6 C 1S 0.07879 0.02961 -0.00796 -0.00883 -0.06172 77 2S -0.16177 -0.06377 0.01678 0.01667 0.12807 78 2PX -0.13843 0.08210 0.02320 0.13210 -0.00548 79 2PY -0.02121 0.12466 -0.12259 -0.07852 -0.10856 80 2PZ 0.00418 -0.01523 0.01260 0.00057 0.01261 81 3S -0.13811 -0.05375 0.00645 0.05203 0.17571 82 3PX -0.05475 0.02287 0.03086 0.02575 -0.03738 83 3PY 0.01817 0.05596 -0.04562 -0.02933 -0.02499 84 3PZ -0.00156 -0.00821 0.00370 0.00226 0.00513 85 4XX 0.00713 -0.00547 0.00454 -0.00149 -0.00861 86 4YY -0.00450 0.00614 -0.00249 0.00380 0.00520 87 4ZZ 0.00642 0.00168 -0.00034 -0.00052 -0.00432 88 4XY 0.00011 0.00359 -0.00023 0.00210 -0.00999 89 4XZ -0.00021 -0.00032 -0.00012 -0.00025 0.00116 90 4YZ 0.00118 -0.00060 0.00035 -0.00090 -0.00074 91 7 H 1S 0.10534 -0.01994 0.07471 0.09705 0.09972 92 2S 0.03478 -0.00327 0.05026 0.05543 0.07900 93 8 H 1S -0.08864 -0.09182 0.07729 0.04772 -0.05636 94 2S -0.02899 -0.03986 0.04186 0.03679 -0.03516 95 9 H 1S -0.00973 0.06256 0.03184 0.13053 0.13651 96 2S -0.00318 0.02245 0.01801 0.08457 0.09530 97 10 H 1S 0.10245 -0.05897 0.06691 0.06985 -0.09794 98 2S 0.03334 -0.02459 0.03581 0.04790 -0.06246 99 11 H 1S -0.08247 -0.05335 0.06376 0.07493 0.11112 100 2S -0.01788 -0.01161 0.03240 0.04056 0.07835 101 12 C 1S -0.00354 0.08216 0.00902 0.00588 0.03500 102 2S 0.00817 -0.18657 -0.02515 -0.01003 -0.07769 103 2PX 0.03580 -0.07572 -0.17889 -0.03247 0.18226 104 2PY 0.03668 -0.14925 -0.06594 -0.07054 0.14139 105 2PZ -0.01028 -0.02003 0.00677 -0.02682 0.01243 106 3S -0.00442 -0.13639 0.00276 -0.03168 -0.13617 107 3PX 0.00731 0.01501 -0.04803 0.02588 0.07815 108 3PY 0.02406 -0.01641 0.00307 -0.02998 0.02143 109 3PZ -0.00106 -0.00597 0.00618 -0.01042 -0.00158 110 4XX -0.00322 0.00662 -0.00774 0.01242 -0.00549 111 4YY 0.00190 0.00425 0.00711 -0.01068 0.00936 112 4ZZ -0.00075 0.00851 0.00298 0.00051 0.00147 113 4XY -0.00647 -0.00955 -0.00863 0.00449 -0.00007 114 4XZ -0.00007 -0.00061 -0.00101 0.00078 -0.00034 115 4YZ 0.00041 0.00089 0.00299 -0.00452 0.00059 116 13 O 1S -0.01179 -0.04339 -0.02109 0.02091 -0.03430 117 2S 0.02504 0.09665 0.04222 -0.04334 0.07299 118 2PX 0.02459 -0.00899 -0.06460 -0.02989 0.13886 119 2PY 0.00973 -0.07151 -0.07527 0.02237 -0.04783 120 2PZ -0.00579 -0.01156 -0.00617 0.00189 -0.01868 121 3S 0.04726 0.13566 0.08829 -0.09175 0.13561 122 3PX 0.01063 -0.00506 -0.03821 -0.01634 0.07004 123 3PY 0.00859 -0.03993 -0.03270 0.00252 -0.02150 124 3PZ -0.00208 -0.00533 -0.00162 0.00001 -0.00883 125 4XX -0.00317 0.00091 0.00257 0.00520 -0.00938 126 4YY 0.00054 -0.00975 -0.00954 0.00161 -0.00129 127 4ZZ -0.00050 -0.00006 -0.00144 0.00062 -0.00055 128 4XY 0.00074 0.00158 -0.00248 -0.00231 0.00908 129 4XZ 0.00075 0.00003 -0.00126 -0.00049 0.00229 130 4YZ -0.00041 -0.00199 -0.00129 -0.00011 -0.00126 131 14 N 1S 0.01145 -0.01851 -0.00014 0.00124 -0.00376 132 2S -0.02548 0.04212 -0.00161 -0.00273 0.00809 133 2PX -0.05400 0.13094 -0.18735 0.31256 -0.15909 134 2PY -0.02242 0.25361 0.27481 -0.08096 -0.08061 135 2PZ -0.02024 0.11451 0.12382 -0.05058 -0.04770 136 3S -0.04163 0.04048 -0.00606 -0.00254 0.01605 137 3PX -0.02961 0.06409 -0.09756 0.15490 -0.09928 138 3PY -0.00929 0.12658 0.13257 -0.03553 -0.04450 139 3PZ -0.01194 0.05898 0.05964 -0.02583 -0.03166 140 4XX -0.00169 0.00586 -0.00473 0.01294 -0.00774 141 4YY 0.00118 -0.00443 0.00118 -0.00673 0.00330 142 4ZZ -0.00035 0.00477 0.00662 -0.00401 -0.00149 143 4XY 0.00139 -0.01122 -0.00392 -0.00122 0.00092 144 4XZ -0.00062 -0.00104 -0.00891 0.01013 -0.00343 145 4YZ -0.00042 0.00652 0.00968 -0.00630 -0.00002 146 15 H 1S -0.03586 0.07882 -0.10958 0.18125 -0.08890 147 2S -0.00911 0.03454 -0.04671 0.09279 -0.04289 148 16 H 1S -0.00774 0.12394 0.19815 -0.12736 -0.00060 149 2S 0.00356 0.05554 0.10212 -0.06667 0.00701 21 22 23 24 25 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.45482 -0.43536 -0.42792 -0.41170 -0.40627 1 1 C 1S 0.04928 -0.03175 -0.01029 0.00413 0.00701 2 2S -0.10335 0.06781 0.02307 -0.01017 -0.01349 3 2PX 0.02904 -0.18997 -0.03808 -0.05492 -0.13496 4 2PY -0.21542 -0.11033 -0.09871 0.06197 -0.01939 5 2PZ 0.03460 0.06536 -0.01274 0.12628 -0.11829 6 3S -0.14537 0.10779 0.02679 -0.00130 -0.02062 7 3PX -0.03657 -0.01524 -0.00815 -0.04935 -0.07618 8 3PY 0.00365 0.05174 0.02444 -0.04029 -0.08583 9 3PZ 0.00922 0.02954 -0.01517 0.06836 -0.06032 10 4XX 0.00157 -0.00530 0.00006 0.00041 0.00078 11 4YY 0.00545 -0.00048 -0.00175 0.00106 0.00112 12 4ZZ 0.00321 -0.00172 -0.00034 0.00029 0.00048 13 4XY 0.00188 0.00263 0.01255 -0.00413 -0.00221 14 4XZ 0.00097 0.00217 -0.00215 0.00321 -0.00337 15 4YZ -0.00070 -0.00017 -0.00039 -0.00031 0.00053 16 2 C 1S -0.02449 0.00643 0.02530 -0.01287 -0.01149 17 2S 0.05471 -0.00871 -0.05631 0.02466 0.02587 18 2PX -0.15746 -0.13841 0.15604 0.06108 -0.08337 19 2PY 0.22948 -0.08832 0.16462 -0.02017 -0.09248 20 2PZ -0.02069 0.04063 -0.03869 0.07845 -0.05570 21 3S -0.00321 -0.04830 -0.10379 0.08714 0.07268 22 3PX -0.05293 -0.09929 0.02409 0.01317 -0.02506 23 3PY 0.10120 0.00627 0.06720 -0.00561 -0.05318 24 3PZ -0.00904 0.01223 -0.01523 0.04752 -0.02963 25 4XX 0.00093 -0.00349 -0.00507 -0.00282 -0.00141 26 4YY -0.00254 0.00002 0.01202 0.00135 -0.00082 27 4ZZ -0.00110 0.00139 0.00119 -0.00004 -0.00107 28 4XY 0.01429 -0.00890 0.00106 0.00058 -0.00239 29 4XZ -0.00169 0.00172 -0.00018 0.00090 -0.00005 30 4YZ -0.00049 -0.00060 -0.00095 -0.00434 0.00380 31 3 C 1S 0.02582 -0.00437 0.01673 0.00944 0.00431 32 2S -0.05285 0.00616 -0.04079 -0.01757 -0.00692 33 2PX 0.23306 0.09756 -0.16242 -0.04595 0.07395 34 2PY -0.03875 0.20426 0.23859 -0.01144 -0.00024 35 2PZ 0.00284 -0.01130 -0.03489 0.05152 -0.04627 36 3S -0.06383 -0.00181 -0.06543 -0.04918 -0.02401 37 3PX 0.08892 0.00230 -0.03263 -0.03318 0.00791 38 3PY -0.01515 0.04218 0.07893 -0.00041 0.00611 39 3PZ 0.00094 0.00275 -0.01369 0.02372 -0.02434 40 4XX 0.00447 0.00526 -0.00470 0.00196 0.00617 41 4YY -0.00463 -0.00276 0.01225 -0.00184 -0.00672 42 4ZZ 0.00194 -0.00082 0.00026 0.00126 0.00018 43 4XY 0.00929 -0.01096 -0.00514 0.00130 -0.00136 44 4XZ -0.00105 0.00201 0.00024 0.00180 -0.00180 45 4YZ 0.00073 -0.00007 -0.00128 -0.00137 0.00264 46 4 C 1S -0.03481 0.02294 0.00625 0.00200 0.00721 47 2S 0.07300 -0.05142 -0.01309 -0.00572 -0.01876 48 2PX 0.04256 -0.18290 -0.01649 -0.07330 -0.15832 49 2PY -0.19150 -0.14020 -0.10159 0.08517 0.02793 50 2PZ 0.02202 0.02940 0.00448 0.03281 -0.03828 51 3S 0.10636 -0.07467 -0.02383 -0.01579 -0.02948 52 3PX 0.01809 -0.05178 -0.00695 -0.02177 -0.04466 53 3PY -0.06743 -0.06009 0.01067 0.03681 0.01064 54 3PZ 0.00841 0.01255 -0.00469 0.02031 -0.02156 55 4XX 0.00400 0.00439 -0.00097 0.00452 0.00916 56 4YY -0.00797 0.00146 0.00174 -0.00252 -0.00480 57 4ZZ -0.00257 0.00104 0.00042 -0.00025 -0.00012 58 4XY -0.00369 -0.00181 -0.01344 0.00101 0.00272 59 4XZ 0.00039 0.00079 0.00108 0.00210 -0.00262 60 4YZ 0.00078 -0.00002 -0.00002 0.00024 0.00060 61 5 C 1S 0.02345 0.00311 -0.02136 0.00085 0.01340 62 2S -0.04427 -0.00601 0.04845 -0.00367 -0.02975 63 2PX -0.08238 -0.17565 0.13866 0.09013 0.00991 64 2PY 0.23329 -0.06057 0.18504 -0.06239 -0.10847 65 2PZ -0.01942 0.02379 -0.02847 0.05269 -0.03469 66 3S -0.07399 -0.04842 0.08275 0.01067 -0.05337 67 3PX -0.02192 -0.09123 0.02205 0.03052 -0.01552 68 3PY 0.05701 -0.02558 0.07102 -0.00031 -0.01230 69 3PZ -0.00529 0.01172 -0.01062 0.02121 -0.02211 70 4XX -0.00123 0.00226 0.00418 0.00392 0.00531 71 4YY 0.00006 0.00030 -0.01085 -0.00278 -0.00242 72 4ZZ 0.00235 0.00012 -0.00091 -0.00059 0.00093 73 4XY -0.01122 0.00668 -0.00112 0.00275 0.00365 74 4XZ 0.00138 0.00003 -0.00024 0.00162 -0.00244 75 4YZ 0.00065 0.00033 0.00100 0.00187 -0.00133 76 6 C 1S -0.02614 -0.00023 -0.01444 -0.00007 -0.00952 77 2S 0.05140 -0.00224 0.03436 0.00459 0.02366 78 2PX 0.16295 0.14799 -0.14487 -0.09584 -0.00834 79 2PY 0.00421 0.17031 0.24697 0.02773 0.03398 80 2PZ 0.00195 0.00495 -0.03148 0.07427 -0.07269 81 3S 0.11075 0.08698 0.06846 -0.05304 -0.00663 82 3PX 0.07693 0.01926 -0.02584 -0.03876 -0.04049 83 3PY 0.01411 0.09083 0.09530 -0.03242 -0.04504 84 3PZ 0.00138 0.00112 -0.01486 0.05023 -0.03111 85 4XX -0.00106 -0.00669 0.00303 -0.00013 -0.00473 86 4YY 0.00085 0.00728 -0.01000 -0.00191 0.00126 87 4ZZ -0.00247 -0.00042 -0.00040 -0.00010 0.00040 88 4XY -0.00775 0.00969 0.00490 0.00208 0.00271 89 4XZ 0.00117 -0.00018 -0.00082 0.00087 -0.00087 90 4YZ 0.00012 0.00030 0.00049 0.00426 -0.00385 91 7 H 1S 0.10114 -0.09967 0.11630 0.01515 -0.05489 92 2S 0.07539 -0.08170 0.11652 -0.00145 -0.03841 93 8 H 1S -0.11494 0.08781 0.16381 -0.00689 -0.02653 94 2S -0.08470 0.07792 0.15304 -0.00577 -0.02819 95 9 H 1S 0.01125 0.08506 0.00149 0.04776 0.09715 96 2S 0.00085 0.08275 0.00276 0.04534 0.09511 97 10 H 1S -0.11816 0.08539 -0.12030 0.00675 0.03933 98 2S -0.09317 0.06719 -0.11252 0.01197 0.04577 99 11 H 1S 0.07158 -0.04442 -0.15814 -0.04136 -0.01805 100 2S 0.03469 -0.02088 -0.13510 -0.05335 -0.04842 101 12 C 1S -0.02288 0.03169 -0.00004 -0.03145 -0.02480 102 2S 0.05365 -0.06937 0.00267 0.07342 0.06350 103 2PX 0.04136 0.12341 0.02680 0.10504 0.15030 104 2PY -0.04118 0.11444 -0.01818 -0.20709 -0.13654 105 2PZ 0.04141 0.10723 -0.05105 0.22502 -0.22751 106 3S 0.06996 -0.12124 -0.00853 0.06110 0.04376 107 3PX -0.03585 0.05795 0.00985 0.00137 0.01175 108 3PY -0.07028 -0.06522 -0.00636 0.01165 0.04124 109 3PZ 0.01542 0.03237 -0.02258 0.13224 -0.09498 110 4XX -0.00622 0.00007 0.00107 -0.00563 -0.01176 111 4YY 0.00142 0.00673 -0.00148 -0.00391 0.00174 112 4ZZ -0.00266 0.00201 0.00007 -0.00535 -0.00287 113 4XY 0.00710 0.00549 -0.00023 -0.01092 -0.00539 114 4XZ 0.00015 0.00028 -0.00145 0.00392 -0.00403 115 4YZ 0.00030 0.00072 0.00042 -0.00140 0.00553 116 13 O 1S 0.02962 -0.03128 0.00439 0.04869 0.05442 117 2S -0.05875 0.07359 -0.00666 -0.10514 -0.11470 118 2PX -0.06410 0.14560 0.00681 -0.09890 -0.13888 119 2PY 0.06700 -0.09238 0.05720 0.21648 0.33362 120 2PZ 0.05262 0.03906 -0.03028 0.27708 -0.10273 121 3S -0.14601 0.08632 -0.02735 -0.17659 -0.21404 122 3PX -0.02474 0.08771 0.00683 -0.05543 -0.07808 123 3PY 0.02937 -0.05398 0.03158 0.12239 0.18728 124 3PZ 0.02592 0.01962 -0.01915 0.16320 -0.06249 125 4XX 0.00416 -0.00621 -0.00037 0.00080 0.00219 126 4YY 0.00723 -0.00210 0.00494 0.00999 0.02238 127 4ZZ 0.00238 0.00368 -0.00048 0.00502 -0.00480 128 4XY -0.00260 0.01008 -0.00129 -0.00716 -0.01103 129 4XZ -0.00215 0.00017 0.00150 -0.00947 0.00359 130 4YZ 0.00394 0.00266 -0.00147 0.01851 -0.00491 131 14 N 1S -0.00140 -0.00899 0.00120 0.02204 -0.00735 132 2S -0.00049 0.01775 -0.00247 -0.04820 0.01830 133 2PX -0.06226 -0.14934 0.00344 0.01552 -0.08715 134 2PY -0.02313 -0.07357 0.01671 -0.01831 0.12850 135 2PZ 0.02004 0.03547 -0.03088 0.20797 -0.07163 136 3S 0.04695 0.07928 -0.00498 -0.11073 0.01048 137 3PX -0.03320 -0.09568 0.00204 0.02683 -0.02175 138 3PY -0.03355 -0.05913 0.00833 -0.02444 0.07878 139 3PZ 0.00503 0.02049 -0.02415 0.13477 -0.05073 140 4XX -0.00516 -0.00881 -0.00033 -0.00483 -0.00835 141 4YY 0.00269 0.00291 0.00048 0.00699 0.00719 142 4ZZ -0.00033 0.00009 -0.00018 0.00371 0.00226 143 4XY 0.00111 0.00157 -0.00115 -0.00122 -0.00375 144 4XZ -0.00193 -0.00541 0.00084 -0.00445 -0.00122 145 4YZ -0.00056 -0.00143 0.00143 -0.00655 0.01181 146 15 H 1S -0.03835 -0.07992 -0.00232 -0.00150 -0.07095 147 2S -0.03001 -0.04870 -0.00103 -0.01008 -0.06674 148 16 H 1S 0.01562 0.01995 0.00295 0.04101 0.07804 149 2S 0.01678 0.00699 0.01098 0.04697 0.05385 26 27 28 29 30 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.36304 -0.36008 -0.34899 -0.27258 -0.25883 1 1 C 1S 0.00448 -0.01150 0.00293 -0.01140 0.00679 2 2S -0.01259 0.02779 -0.00760 0.01150 -0.00997 3 2PX 0.04575 -0.14304 -0.00340 0.06420 -0.04839 4 2PY 0.01849 -0.03884 0.26738 -0.01484 -0.02095 5 2PZ 0.14461 0.04464 -0.02868 -0.01858 -0.27732 6 3S -0.00022 0.00409 -0.01086 0.17497 -0.06136 7 3PX -0.01243 0.02541 0.00014 0.01785 -0.03389 8 3PY 0.00790 -0.04537 0.05707 -0.00384 0.01148 9 3PZ 0.08700 0.02626 -0.00898 0.00179 -0.18700 10 4XX 0.00460 -0.01648 -0.00259 0.00005 -0.00041 11 4YY -0.00341 0.01131 0.00323 -0.00112 -0.00048 12 4ZZ 0.00007 0.00019 -0.00010 -0.00153 0.00199 13 4XY -0.00081 0.00250 -0.01108 0.00208 -0.00043 14 4XZ -0.01161 -0.00384 0.00059 -0.00029 0.00358 15 4YZ 0.00151 -0.00128 0.00061 0.00478 -0.00913 16 2 C 1S -0.00176 0.01050 -0.00622 0.00111 -0.00265 17 2S 0.00521 -0.02965 0.01878 -0.00318 0.00817 18 2PX -0.07531 0.20529 0.04206 -0.00526 0.01212 19 2PY 0.01913 0.02335 -0.22375 0.03963 -0.04265 20 2PZ 0.19169 0.04662 0.03353 0.03886 -0.27502 21 3S -0.00981 0.01378 0.02108 0.00066 -0.00516 22 3PX -0.01606 0.07576 0.04611 -0.03259 -0.00442 23 3PY 0.02112 -0.03994 -0.07154 0.07780 -0.02047 24 3PZ 0.11083 0.03780 0.01214 0.02816 -0.20224 25 4XX 0.00194 -0.00546 -0.00045 0.00126 -0.00177 26 4YY -0.00536 0.01094 -0.00588 -0.00137 0.00348 27 4ZZ 0.00148 0.00036 0.00029 0.00016 -0.00149 28 4XY -0.00284 0.00569 -0.01864 0.00033 0.00028 29 4XZ -0.00575 -0.00227 0.00236 -0.00150 -0.00599 30 4YZ -0.00508 -0.00332 0.00129 0.00121 0.00757 31 3 C 1S 0.00067 -0.00557 0.00441 -0.00114 0.00217 32 2S -0.00116 0.00915 -0.01676 0.00505 -0.00517 33 2PX 0.08331 -0.21652 0.00068 0.00964 -0.01515 34 2PY 0.04175 -0.04513 0.21765 -0.00281 0.00259 35 2PZ 0.20834 0.07101 -0.02245 0.05011 0.00169 36 3S 0.00196 0.02735 0.01609 -0.02137 -0.00745 37 3PX 0.03378 -0.06977 0.02156 -0.01260 -0.00959 38 3PY 0.02429 -0.01660 0.06020 -0.01458 -0.00436 39 3PZ 0.12389 0.03924 -0.00556 0.03369 0.00366 40 4XX 0.00366 -0.01066 -0.00219 -0.00058 -0.00042 41 4YY -0.00577 0.01141 0.00947 -0.00020 -0.00101 42 4ZZ 0.00153 -0.00009 -0.00069 0.00046 0.00212 43 4XY 0.00055 -0.00042 -0.01813 0.00179 -0.00269 44 4XZ 0.00355 0.00118 0.00245 0.00103 -0.01525 45 4YZ -0.00727 -0.00401 -0.00105 -0.00016 -0.00848 46 4 C 1S 0.00141 -0.00523 -0.00286 -0.00321 0.00073 47 2S -0.00597 0.01978 0.00674 0.00707 -0.00161 48 2PX -0.07372 0.23776 0.02270 0.00849 0.00647 49 2PY 0.01254 0.02635 -0.25824 0.00268 0.03241 50 2PZ 0.21817 0.05718 0.02769 0.01090 0.27704 51 3S 0.00289 -0.01057 0.01006 -0.00428 -0.00324 52 3PX -0.01693 0.05641 0.00712 0.00827 0.00203 53 3PY 0.01122 0.01622 -0.09676 0.00015 0.01904 54 3PZ 0.12594 0.03588 0.01061 0.00654 0.19746 55 4XX 0.00770 -0.02273 -0.00281 -0.00033 -0.00036 56 4YY -0.00456 0.01412 0.00164 0.00031 -0.00122 57 4ZZ -0.00078 0.00103 -0.00009 -0.00065 0.00147 58 4XY 0.00015 0.00359 -0.01073 0.00038 -0.00001 59 4XZ 0.00877 0.00286 0.00126 0.00021 0.00413 60 4YZ 0.00068 -0.00179 0.00008 0.00278 -0.00880 61 5 C 1S 0.00105 0.00137 -0.00262 0.00079 0.00015 62 2S -0.00130 -0.00677 0.01310 0.00075 -0.00126 63 2PX 0.07822 -0.25326 -0.03499 -0.00072 0.00097 64 2PY 0.02227 0.00272 0.23514 -0.00056 0.02703 65 2PZ 0.19947 0.06735 -0.02519 -0.03718 0.27873 66 3S -0.00167 -0.01218 -0.02595 -0.03215 0.00985 67 3PX 0.02760 -0.09858 -0.03284 -0.01741 0.00824 68 3PY 0.01174 0.02435 0.06784 0.01287 0.01403 69 3PZ 0.12022 0.03553 -0.00768 -0.02129 0.19930 70 4XX 0.00371 -0.01086 -0.00163 -0.00050 -0.00034 71 4YY -0.00327 0.01556 -0.00508 0.00044 0.00168 72 4ZZ -0.00135 -0.00075 0.00079 0.00046 -0.00139 73 4XY -0.00152 0.00644 -0.01942 -0.00108 0.00038 74 4XZ 0.00374 0.00060 0.00188 -0.00167 -0.00497 75 4YZ 0.00848 0.00032 0.00123 0.00055 0.00813 76 6 C 1S -0.00347 0.00343 0.00148 -0.00336 0.00107 77 2S 0.00836 -0.01183 -0.01086 0.00992 -0.00313 78 2PX -0.06895 0.26526 0.00804 0.00893 0.00193 79 2PY 0.01352 0.01811 -0.24974 -0.02456 0.01279 80 2PZ 0.17683 0.04502 0.02054 -0.04990 0.00831 81 3S -0.00233 0.02280 0.00934 0.00583 0.00494 82 3PX -0.01803 0.05681 -0.02741 -0.03805 0.01857 83 3PY -0.00575 0.01466 -0.08654 -0.06077 0.02610 84 3PZ 0.09815 0.03000 0.00884 -0.04300 -0.00028 85 4XX 0.00147 -0.00799 -0.00151 0.00023 -0.00085 86 4YY -0.00266 0.01251 0.00880 -0.00107 -0.00067 87 4ZZ -0.00076 -0.00046 -0.00078 0.00054 0.00188 88 4XY -0.00035 -0.00116 -0.02080 0.00001 -0.00194 89 4XZ -0.00593 -0.00128 0.00206 0.00040 -0.01576 90 4YZ 0.00693 0.00041 -0.00078 -0.00060 -0.00825 91 7 H 1S -0.03234 0.08317 -0.13212 0.00846 0.00812 92 2S -0.03197 0.11170 -0.15371 -0.04501 0.00359 93 8 H 1S -0.01920 0.05164 0.14557 -0.00951 0.00613 94 2S -0.02021 0.05247 0.16268 -0.00869 0.01040 95 9 H 1S 0.05685 -0.17315 -0.01840 -0.00248 -0.00245 96 2S 0.06082 -0.18770 -0.02076 -0.00265 -0.00316 97 10 H 1S -0.03124 0.10071 -0.14034 -0.00352 0.00392 98 2S -0.03178 0.10870 -0.15324 -0.00139 0.00376 99 11 H 1S -0.02028 0.07500 0.16303 0.00814 -0.00131 100 2S -0.02623 0.06338 0.16128 -0.03330 0.01717 101 12 C 1S -0.00483 0.01872 -0.00354 -0.00732 0.00053 102 2S 0.01103 -0.03872 0.00746 0.01900 -0.00164 103 2PX -0.05834 0.18558 0.03265 -0.01001 0.01949 104 2PY 0.01690 -0.03938 -0.04364 0.04349 0.01299 105 2PZ -0.13671 -0.06388 -0.01376 -0.04929 0.01512 106 3S 0.03725 -0.12641 0.00289 -0.02045 0.00756 107 3PX -0.03239 0.08589 0.00459 0.01919 -0.01800 108 3PY 0.01921 -0.00822 0.03065 0.00978 -0.03345 109 3PZ -0.07604 -0.03098 0.00246 -0.05618 -0.00849 110 4XX -0.00065 -0.00115 -0.00333 0.01115 -0.00645 111 4YY -0.00084 0.00142 0.00070 -0.02717 0.00649 112 4ZZ 0.00147 -0.00079 -0.00109 0.01325 0.00040 113 4XY 0.00042 -0.00283 -0.00959 -0.00633 0.00785 114 4XZ -0.01123 -0.00517 0.00066 -0.00100 0.01677 115 4YZ 0.00294 0.00044 0.00079 0.02996 0.00244 116 13 O 1S -0.00212 0.01534 0.01054 -0.00015 0.00088 117 2S 0.00451 -0.02911 -0.02495 -0.00243 0.00051 118 2PX -0.03318 0.04045 -0.04468 0.16832 -0.10116 119 2PY 0.01395 0.16952 0.07611 0.13400 -0.08578 120 2PZ -0.16712 -0.02128 0.02317 -0.35483 0.04955 121 3S 0.01104 -0.07629 -0.02658 0.00488 -0.01946 122 3PX -0.01928 0.02644 -0.03146 0.11556 -0.06801 123 3PY 0.01073 0.09729 0.04634 0.09820 -0.06483 124 3PZ -0.10409 -0.01480 0.01621 -0.25243 0.03889 125 4XX 0.00161 -0.00351 -0.00023 -0.00573 0.00430 126 4YY 0.00146 0.01281 0.00259 0.00959 -0.00394 127 4ZZ -0.00395 -0.00082 -0.00101 -0.00660 0.00234 128 4XY -0.00258 0.00099 -0.00226 0.00263 -0.00176 129 4XZ 0.00398 0.00167 -0.00083 0.01082 -0.00105 130 4YZ -0.00978 -0.00050 0.00120 -0.01297 0.00243 131 14 N 1S -0.00580 -0.00232 0.00437 0.03586 -0.00524 132 2S 0.01371 0.00486 -0.00944 -0.08216 0.00880 133 2PX 0.02252 -0.04811 0.01074 0.03042 -0.03104 134 2PY 0.06429 0.02289 0.02798 -0.14019 -0.09030 135 2PZ -0.12454 -0.05389 0.03128 0.42641 0.13193 136 3S 0.01525 0.01033 -0.03346 -0.16839 0.07240 137 3PX 0.01756 -0.02982 0.01434 0.01356 -0.02337 138 3PY 0.04468 0.00604 0.02075 -0.14936 -0.06538 139 3PZ -0.08800 -0.04757 0.02584 0.35161 0.11962 140 4XX 0.00397 -0.00582 -0.00027 -0.00228 -0.00479 141 4YY -0.00203 0.00464 0.00133 -0.00055 -0.00139 142 4ZZ -0.00151 -0.00053 0.00117 0.01117 0.00212 143 4XY 0.00036 -0.00322 -0.00057 0.00065 -0.00020 144 4XZ 0.00183 -0.00138 -0.00029 -0.00074 0.00083 145 4YZ 0.00524 0.00379 0.00136 -0.00312 -0.00301 146 15 H 1S 0.00952 -0.04043 0.00202 0.03107 -0.00604 147 2S 0.00679 -0.03342 -0.00111 0.04269 -0.02379 148 16 H 1S -0.00925 0.02564 0.01525 0.04331 0.00253 149 2S 0.00010 0.04044 0.00641 0.07295 -0.04127 31 32 33 34 35 (A)--O (A)--O (A)--V (A)--V (A)--V EIGENVALUES -- -0.25834 -0.24718 -0.03631 -0.00800 0.05807 1 1 C 1S -0.01295 -0.02513 -0.00028 0.00124 -0.00610 2 2S 0.02322 0.05120 -0.00427 0.00258 0.01331 3 2PX 0.08513 0.15750 -0.00301 -0.00891 0.01958 4 2PY 0.00846 -0.03402 0.03571 0.00342 -0.01893 5 2PZ 0.12347 -0.14216 0.27546 -0.01523 -0.17035 6 3S 0.10883 0.19938 0.01115 -0.04942 0.10124 7 3PX 0.06207 0.13316 0.01463 -0.02252 -0.01880 8 3PY -0.02504 -0.04027 -0.05863 -0.02835 -0.15972 9 3PZ 0.08889 -0.10043 0.34343 -0.01920 -0.19010 10 4XX 0.00140 0.00410 -0.00016 -0.00047 -0.00258 11 4YY -0.00556 -0.00376 -0.00119 -0.00573 0.00503 12 4ZZ 0.00239 -0.00186 -0.00013 0.00595 -0.00175 13 4XY 0.00069 0.00298 -0.00188 -0.00098 -0.00850 14 4XZ -0.00219 0.00278 0.02228 -0.00244 0.01814 15 4YZ -0.01561 0.00269 -0.00187 -0.02978 0.00142 16 2 C 1S 0.00518 0.01077 -0.00239 -0.00079 -0.02511 17 2S -0.01015 -0.02319 0.00610 0.00570 0.05844 18 2PX -0.03524 -0.05717 0.00304 -0.00199 0.04874 19 2PY -0.00889 0.03024 -0.03962 -0.03579 0.02809 20 2PZ -0.18627 -0.00770 -0.21823 -0.29176 0.02309 21 3S -0.01184 -0.04497 0.06060 -0.00252 0.24577 22 3PX -0.01185 -0.01456 -0.00064 0.01804 0.11561 23 3PY -0.02360 -0.00971 -0.09019 -0.06932 0.07843 24 3PZ -0.13298 -0.00985 -0.25687 -0.39423 0.00509 25 4XX 0.00351 0.00506 0.00045 -0.00107 -0.00383 26 4YY -0.00341 -0.00409 -0.00092 0.00197 0.00428 27 4ZZ 0.00077 -0.00032 0.00189 0.00031 -0.00180 28 4XY -0.00035 -0.00375 0.00090 -0.00273 -0.00374 29 4XZ 0.01282 -0.00768 0.01211 -0.02014 -0.01360 30 4YZ -0.00445 0.00576 -0.01252 0.00002 0.01002 31 3 C 1S -0.00407 -0.00830 0.00194 0.00020 0.00113 32 2S 0.01070 0.01839 -0.00257 -0.00192 -0.00921 33 2PX 0.02444 0.05375 -0.00545 0.00313 -0.02763 34 2PY -0.03807 0.01140 -0.01017 0.03875 0.03159 35 2PZ -0.29788 0.13671 -0.08676 0.32992 0.15090 36 3S 0.00791 0.03042 -0.02904 0.01418 0.05872 37 3PX 0.01396 0.03957 -0.00700 0.02217 0.00230 38 3PY -0.01354 0.03008 0.00397 0.06442 0.03519 39 3PZ -0.21435 0.09976 -0.11713 0.43846 0.22624 40 4XX -0.00005 -0.00019 -0.00096 -0.00016 0.00304 41 4YY -0.00047 -0.00283 -0.00218 0.00034 0.00020 42 4ZZ -0.00041 0.00051 0.00331 -0.00024 -0.00347 43 4XY 0.00046 0.00170 -0.00328 -0.00184 0.00418 44 4XZ -0.00437 -0.00308 -0.01945 -0.01504 0.00922 45 4YZ 0.00278 -0.00327 -0.01254 0.00264 0.01223 46 4 C 1S -0.00169 -0.00254 -0.00019 -0.00013 -0.00724 47 2S 0.00296 0.00381 -0.00034 0.00017 0.01650 48 2PX -0.00363 0.00000 0.00641 -0.00060 -0.01637 49 2PY -0.01857 0.00513 0.02975 -0.00576 -0.02111 50 2PZ -0.11125 0.13027 0.29936 -0.03870 -0.23043 51 3S 0.01418 0.02650 0.00507 0.01039 0.04071 52 3PX 0.00529 0.01371 0.01108 -0.00376 -0.07054 53 3PY -0.00594 0.01583 0.04798 0.00203 -0.00745 54 3PZ -0.07924 0.09460 0.36275 -0.05288 -0.36531 55 4XX 0.00094 0.00158 -0.00024 -0.00016 -0.00388 56 4YY -0.00366 -0.00019 0.00030 0.00581 0.00147 57 4ZZ 0.00282 -0.00125 -0.00022 -0.00563 0.00045 58 4XY -0.00009 0.00088 -0.00060 0.00083 -0.00012 59 4XZ -0.00203 0.00165 -0.00740 0.00164 0.00964 60 4YZ -0.01512 0.00494 0.00247 0.02912 -0.00327 61 5 C 1S 0.00015 -0.00111 -0.00069 -0.00005 -0.01034 62 2S 0.00097 0.00567 0.00051 -0.00020 0.01599 63 2PX 0.01298 0.01872 -0.00015 -0.00816 0.00568 64 2PY 0.02313 0.00318 -0.01513 -0.02921 0.00860 65 2PZ 0.18474 -0.01983 -0.13656 -0.29482 0.20295 66 3S -0.02437 -0.04186 0.00733 0.01247 0.16568 67 3PX -0.00654 -0.01713 -0.00376 -0.00604 0.01735 68 3PY 0.02021 0.00255 -0.00391 -0.03881 0.04040 69 3PZ 0.13043 -0.02210 -0.17307 -0.38475 0.29892 70 4XX 0.00043 -0.00063 -0.00052 0.00117 0.00026 71 4YY -0.00126 -0.00014 0.00256 -0.00029 -0.00340 72 4ZZ 0.00058 -0.00004 -0.00196 -0.00060 0.00159 73 4XY -0.00054 -0.00328 -0.00201 0.00172 -0.00376 74 4XZ 0.01293 -0.00777 -0.01700 0.01928 0.00458 75 4YZ -0.00411 0.00438 0.01339 -0.00176 -0.01221 76 6 C 1S -0.00140 -0.00309 0.00338 0.00044 0.00132 77 2S 0.00206 0.00808 -0.00706 -0.00288 -0.00232 78 2PX 0.00338 -0.00918 -0.01279 0.00452 -0.00391 79 2PY 0.00026 -0.05255 -0.03336 0.03046 -0.04153 80 2PZ 0.30249 -0.14161 -0.18290 0.32600 -0.04283 81 3S 0.00807 0.03577 -0.06268 -0.01599 -0.09055 82 3PX -0.02913 -0.06100 -0.02768 0.01776 0.02044 83 3PY -0.02016 -0.05671 -0.06818 0.03870 -0.13619 84 3PZ 0.21821 -0.08173 -0.21525 0.42222 -0.05409 85 4XX 0.00002 0.00208 0.00003 -0.00038 0.00150 86 4YY -0.00053 -0.00279 0.00206 -0.00001 -0.00548 87 4ZZ -0.00024 0.00063 -0.00244 -0.00035 0.00217 88 4XY -0.00018 0.00125 0.00109 0.00153 0.00080 89 4XZ -0.00370 -0.00103 0.01576 0.01598 -0.01479 90 4YZ 0.00377 -0.00430 0.01074 -0.00103 -0.01009 91 7 H 1S -0.01000 -0.02079 0.00612 0.00629 -0.00434 92 2S -0.00565 -0.00431 0.03487 0.01352 -0.23109 93 8 H 1S -0.00896 -0.01731 0.00395 -0.00057 -0.00769 94 2S -0.01731 -0.03190 0.00667 -0.00213 -0.06181 95 9 H 1S 0.00468 0.00740 -0.00024 -0.00122 -0.01248 96 2S 0.00679 0.01130 0.00123 -0.00490 -0.11250 97 10 H 1S -0.00912 -0.01401 -0.00162 -0.00045 -0.01352 98 2S -0.01065 -0.01951 -0.00057 -0.00144 -0.09987 99 11 H 1S 0.00572 0.00468 0.00159 -0.00103 -0.01300 100 2S -0.02439 -0.04385 -0.01447 0.00525 -0.14185 101 12 C 1S -0.00429 -0.00648 0.00044 -0.00196 0.01082 102 2S 0.00704 0.01677 -0.00729 -0.00799 -0.02391 103 2PX -0.03344 -0.06450 -0.00415 -0.00156 -0.01999 104 2PY -0.00210 -0.00475 -0.06218 -0.00175 -0.12654 105 2PZ -0.01807 0.00638 0.25807 -0.00875 0.38306 106 3S 0.03914 0.03879 0.01461 0.11901 -0.05236 107 3PX 0.05697 0.11941 0.01354 0.01712 0.02588 108 3PY 0.04801 0.04344 0.03515 0.03910 -0.02122 109 3PZ -0.00022 0.02095 0.22967 -0.00384 0.39057 110 4XX 0.01338 0.02801 -0.00262 -0.00179 0.00256 111 4YY -0.01476 -0.02116 -0.00225 0.00141 -0.00257 112 4ZZ 0.00106 -0.00444 0.00329 -0.00020 0.00285 113 4XY -0.01317 -0.02476 -0.00032 0.00127 0.00635 114 4XZ -0.01018 0.00229 -0.02503 0.00083 -0.00224 115 4YZ -0.00225 -0.01941 0.00981 -0.00128 0.01109 116 13 O 1S -0.00055 0.00169 -0.00384 -0.00020 -0.00556 117 2S 0.00243 -0.00275 0.00560 0.00843 0.00800 118 2PX 0.22114 0.44668 -0.01209 -0.00428 0.04760 119 2PY 0.12880 0.17135 0.06662 -0.00076 0.07931 120 2PZ -0.04269 0.22312 -0.22864 -0.01459 -0.22692 121 3S -0.00123 -0.02446 0.05271 -0.02364 0.06686 122 3PX 0.15376 0.31232 -0.02095 0.00172 0.01885 123 3PY 0.08716 0.11154 0.06742 -0.01263 0.09547 124 3PZ -0.03029 0.16103 -0.22093 -0.00376 -0.24914 125 4XX -0.00655 -0.01207 -0.00116 0.00196 -0.00165 126 4YY 0.00768 0.00888 -0.00067 0.00220 -0.00274 127 4ZZ -0.00036 0.00386 -0.00192 0.00344 -0.00081 128 4XY 0.00497 0.01207 -0.00081 -0.00044 -0.00207 129 4XZ 0.00205 -0.00054 -0.00183 -0.00120 -0.00285 130 4YZ -0.00170 0.00977 -0.00131 -0.00120 0.00601 131 14 N 1S 0.01485 0.02262 -0.00861 -0.00872 -0.06476 132 2S -0.02947 -0.04529 0.01625 0.01881 0.11412 133 2PX 0.02904 0.04047 0.00832 -0.01085 0.01294 134 2PY 0.08609 0.16902 0.07293 0.01522 0.12534 135 2PZ -0.01106 -0.07883 -0.12864 0.04085 -0.07445 136 3S -0.13071 -0.20227 0.03822 0.07796 0.73041 137 3PX 0.02566 0.02364 0.01929 0.01105 0.05547 138 3PY 0.08306 0.15561 0.11225 0.08672 0.24521 139 3PZ -0.01264 -0.07598 -0.13351 0.06394 -0.02558 140 4XX 0.00275 0.00470 0.00135 -0.00338 -0.01087 141 4YY 0.00192 0.00455 0.00152 -0.00208 -0.00514 142 4ZZ 0.00189 0.00063 -0.00793 0.00126 -0.02049 143 4XY -0.00082 -0.00154 0.00248 -0.00141 0.00158 144 4XZ -0.00008 0.00096 -0.00914 0.00153 -0.01224 145 4YZ 0.00292 0.00412 -0.00773 0.00075 -0.01376 146 15 H 1S 0.00570 0.00157 -0.00854 -0.00915 -0.05969 147 2S 0.03461 0.06749 -0.02652 -0.04909 -0.43072 148 16 H 1S 0.02210 0.03479 -0.03139 -0.00215 -0.07656 149 2S 0.01979 0.03805 -0.08488 -0.16992 -0.63210 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.07736 0.10192 0.12615 0.14702 0.15983 1 1 C 1S -0.01549 0.00402 0.02798 0.01184 -0.02384 2 2S 0.03979 -0.01964 -0.05736 -0.01761 0.03932 3 2PX 0.05894 0.01699 -0.04795 -0.02793 -0.13561 4 2PY 0.00865 0.00646 0.02673 -0.04197 0.03728 5 2PZ 0.09950 0.03805 0.03968 0.02471 0.09720 6 3S 0.14443 0.22863 -0.15236 -0.02230 0.43472 7 3PX -0.12665 0.00605 -0.20204 -0.15564 -0.10846 8 3PY 0.03689 0.00657 -0.02718 0.29781 0.02865 9 3PZ 0.13389 0.04529 0.07701 0.00314 0.13237 10 4XX -0.01116 0.01662 0.00500 0.00353 0.02207 11 4YY 0.01241 -0.00611 0.00617 0.00613 -0.02153 12 4ZZ 0.00057 -0.00447 -0.00355 -0.00254 -0.00328 13 4XY 0.00295 -0.00341 0.01855 -0.01206 0.00164 14 4XZ -0.01384 -0.00728 -0.00018 -0.00276 -0.00297 15 4YZ 0.00115 0.00239 0.00060 0.00116 0.00387 16 2 C 1S -0.03963 0.01031 -0.01987 0.00031 0.04750 17 2S 0.08364 -0.00916 0.03211 0.03977 -0.05841 18 2PX 0.07395 0.00342 0.06138 -0.05961 -0.12529 19 2PY 0.14740 0.00388 0.12395 -0.10026 -0.07506 20 2PZ 0.03861 0.05571 -0.02407 0.05475 -0.00759 21 3S 0.34748 -0.17642 0.27568 -0.54296 -0.94142 22 3PX 0.31614 -0.10926 0.42927 -0.17755 -0.39729 23 3PY 0.43403 0.12058 0.35179 0.04968 -0.27594 24 3PZ -0.02770 0.02468 -0.11843 0.01219 -0.04745 25 4XX -0.00272 -0.00549 0.00188 -0.00543 -0.01476 26 4YY -0.00500 0.00972 -0.00066 0.00166 0.02016 27 4ZZ 0.00102 -0.00026 -0.00227 0.00290 0.00241 28 4XY -0.00976 0.01270 -0.00159 0.01394 -0.00320 29 4XZ 0.00715 -0.00074 -0.00227 -0.00216 -0.00203 30 4YZ -0.00781 -0.00615 -0.00346 -0.00328 -0.00949 31 3 C 1S -0.02120 0.04671 -0.01568 0.05166 0.02165 32 2S 0.02059 -0.08411 0.00074 -0.07927 -0.04517 33 2PX -0.05806 0.05823 -0.02676 0.07710 -0.01296 34 2PY 0.06827 -0.12644 0.06862 -0.20562 0.04965 35 2PZ -0.12353 -0.03666 0.02422 0.00152 0.03367 36 3S 0.50260 -0.66207 0.58625 -0.92969 -0.27040 37 3PX -0.01481 0.13441 -0.00224 0.40860 0.26905 38 3PY 0.06519 -0.38454 0.01054 -0.64405 0.19599 39 3PZ -0.17553 -0.02657 0.06315 0.04164 0.05518 40 4XX 0.00667 -0.00520 0.00138 0.00630 0.00476 41 4YY -0.00872 0.01269 0.00171 -0.00099 -0.00007 42 4ZZ -0.00078 0.00017 -0.00414 0.00133 -0.00145 43 4XY 0.01287 -0.00826 0.00514 -0.00641 0.00415 44 4XZ -0.00206 0.00350 0.00054 0.00311 0.00026 45 4YZ -0.00651 -0.00428 0.00118 -0.00099 0.00158 46 4 C 1S -0.02480 0.03487 0.01077 -0.00519 -0.07460 47 2S 0.05046 -0.04995 -0.00666 0.01725 0.09665 48 2PX -0.06423 0.18480 0.03483 -0.00422 -0.22495 49 2PY 0.03215 0.01199 0.01061 0.00385 0.00541 50 2PZ 0.12004 0.03225 -0.04321 0.01186 -0.04834 51 3S 0.23034 -0.66998 -0.36162 -0.05965 1.48584 52 3PX -0.23963 0.37764 -0.02261 -0.12359 -0.68684 53 3PY 0.03887 0.03679 -0.06716 0.27937 0.02605 54 3PZ 0.20102 0.05287 -0.06646 -0.00729 -0.08277 55 4XX -0.01344 0.01711 0.00011 -0.00170 -0.00127 56 4YY 0.00639 -0.01366 -0.00217 -0.00163 -0.00373 57 4ZZ 0.00138 0.00111 0.00146 0.00106 -0.00461 58 4XY -0.00257 -0.00256 -0.00383 0.00752 0.00014 59 4XZ -0.00509 -0.00195 0.00247 -0.00142 0.00293 60 4YZ -0.00196 0.00020 -0.00046 -0.00078 -0.00160 61 5 C 1S -0.01958 0.03897 0.02679 -0.04043 0.02978 62 2S 0.02845 -0.06427 -0.04752 0.03887 -0.05590 63 2PX -0.03259 0.08264 0.02681 -0.09815 -0.00049 64 2PY -0.04858 0.11970 0.10876 -0.18834 -0.01078 65 2PZ -0.08656 -0.03840 0.03295 0.01230 0.05832 66 3S 0.36688 -0.59909 -0.40100 1.05924 -0.42240 67 3PX 0.00230 0.12064 0.10657 -0.29726 0.24375 68 3PY -0.07121 0.35153 0.37654 -0.38361 -0.04961 69 3PZ -0.12564 -0.07270 0.04062 0.03931 0.11011 70 4XX 0.00313 -0.00780 0.00210 -0.00231 0.00497 71 4YY -0.00452 0.01385 0.00096 0.00233 -0.00086 72 4ZZ -0.00192 0.00016 0.00056 -0.00397 0.00015 73 4XY -0.00723 0.01240 0.00861 -0.00880 -0.00196 74 4XZ -0.00260 -0.00261 -0.00219 0.00048 -0.00296 75 4YZ 0.00767 0.00064 -0.00221 0.00042 -0.00187 76 6 C 1S -0.02056 0.02664 -0.01162 -0.02200 0.04033 77 2S 0.05004 -0.05037 0.03903 0.02723 -0.05703 78 2PX 0.03070 -0.02243 0.00290 0.08654 -0.12682 79 2PY -0.01525 0.05037 0.10140 -0.13242 0.08755 80 2PZ 0.01144 -0.00938 -0.05171 0.01181 -0.07830 81 3S 0.08210 -0.31287 -0.08985 0.54522 -0.79260 82 3PX 0.14961 -0.18311 -0.08060 0.38526 -0.40942 83 3PY -0.10741 0.03161 0.03754 -0.23593 0.23103 84 3PZ 0.00673 -0.00532 -0.08091 0.00321 -0.13690 85 4XX 0.00214 -0.00062 -0.00543 0.00174 -0.01519 86 4YY -0.00678 0.00741 0.00064 -0.00145 0.01901 87 4ZZ -0.00005 -0.00164 0.00108 -0.00172 0.00032 88 4XY 0.00871 -0.01275 -0.01184 0.01117 -0.00061 89 4XZ 0.00582 0.00311 -0.00041 -0.00071 -0.00069 90 4YZ 0.00739 0.00210 0.00204 0.00108 0.00358 91 7 H 1S -0.04060 0.04825 -0.02094 0.03339 0.05464 92 2S -0.81989 0.17935 -0.73107 0.41427 0.98021 93 8 H 1S -0.04298 0.05197 -0.01222 0.04008 -0.00517 94 2S -0.45725 0.86588 -0.30351 1.31603 0.02296 95 9 H 1S -0.04152 0.05706 0.00387 -0.00792 -0.03687 96 2S -0.46313 0.89972 0.16809 -0.11029 -1.47546 97 10 H 1S -0.02484 0.05811 0.03795 -0.03258 0.00744 98 2S -0.29040 0.83700 0.65680 -1.08509 0.23086 99 11 H 1S -0.03236 0.04763 0.02385 -0.03658 0.05051 100 2S -0.28601 0.40092 0.21116 -0.75895 0.90021 101 12 C 1S 0.02698 -0.00539 -0.00172 0.00660 -0.02336 102 2S -0.04413 0.02987 -0.00171 -0.00173 0.06061 103 2PX 0.01603 -0.08104 -0.04115 -0.05639 -0.08317 104 2PY 0.00650 -0.01092 0.04295 0.00147 0.02919 105 2PZ -0.22828 -0.08700 -0.00189 -0.03783 -0.06121 106 3S -0.23025 -0.01882 0.10682 -0.05831 0.25591 107 3PX -0.09117 -0.00672 -0.06239 -0.11206 0.05942 108 3PY 0.05756 0.01477 0.06114 -0.16539 0.08500 109 3PZ -0.26821 -0.11711 -0.02088 -0.08883 -0.09308 110 4XX 0.00639 0.00065 -0.01601 -0.00686 -0.00643 111 4YY 0.00542 -0.00244 0.01962 0.01194 0.00186 112 4ZZ -0.00563 0.00096 -0.00223 -0.00113 0.00454 113 4XY -0.00073 -0.00067 -0.02147 -0.00072 -0.00763 114 4XZ 0.00452 0.00296 -0.00333 0.00217 -0.00183 115 4YZ -0.00221 -0.00035 0.00503 0.00342 0.00182 116 13 O 1S -0.01426 -0.00158 -0.00565 -0.00616 0.00482 117 2S 0.02875 0.00333 0.01248 0.02723 -0.00414 118 2PX 0.01020 0.07056 -0.04798 -0.01181 0.03119 119 2PY 0.00827 0.02869 0.06468 0.01546 0.02442 120 2PZ 0.14323 0.04939 0.00586 0.02886 0.03170 121 3S 0.14222 0.01451 0.04836 -0.02387 -0.06456 122 3PX -0.00472 0.05022 -0.02837 0.01495 0.02877 123 3PY 0.04517 0.02567 0.05262 0.02899 -0.01948 124 3PZ 0.17656 0.06550 0.01524 0.03643 0.03901 125 4XX -0.00459 -0.00108 0.00017 0.00506 0.00176 126 4YY 0.00306 0.00214 -0.00566 0.00072 0.00114 127 4ZZ -0.00500 -0.00113 -0.00057 0.00234 0.00353 128 4XY -0.00371 -0.00243 0.00225 -0.00270 0.00028 129 4XZ 0.00110 0.00004 0.00125 0.00148 0.00073 130 4YZ 0.00000 -0.00069 -0.00102 0.00067 -0.00314 131 14 N 1S -0.07498 -0.05880 0.02833 -0.01039 -0.00857 132 2S 0.12146 0.08938 -0.05253 0.01033 0.01010 133 2PX 0.02682 0.06831 -0.28725 -0.17026 -0.00857 134 2PY 0.06047 0.07461 0.14013 0.06304 0.06852 135 2PZ 0.15421 0.11953 0.03965 0.07295 0.09162 136 3S 1.01439 0.84609 -0.39502 0.22859 0.16077 137 3PX 0.06876 0.12225 -0.74228 -0.45729 -0.03671 138 3PY 0.09594 0.16202 0.34857 0.15730 0.24075 139 3PZ 0.30868 0.23612 0.12820 0.13451 0.17787 140 4XX -0.01490 -0.01033 0.01631 0.00434 0.00129 141 4YY -0.01903 -0.01659 -0.00688 -0.01052 -0.00841 142 4ZZ -0.00989 -0.01150 0.00474 -0.00271 -0.00069 143 4XY -0.00200 0.00105 0.00698 0.00069 0.00294 144 4XZ 0.00539 0.00494 -0.00337 0.00121 0.00533 145 4YZ 0.01471 0.00479 -0.00014 -0.00151 -0.00005 146 15 H 1S -0.04913 -0.03638 0.10669 0.05154 0.01536 147 2S -0.58284 -0.58917 1.39821 0.64632 0.00822 148 16 H 1S -0.03587 -0.05052 -0.05662 -0.05191 -0.03883 149 2S -0.77126 -0.69522 -0.80915 -0.72470 -0.53192 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.16905 0.18593 0.19025 0.25438 0.28755 1 1 C 1S -0.00458 0.00431 -0.00375 0.10673 -0.05517 2 2S 0.01700 -0.06270 0.02291 -0.19278 0.07445 3 2PX 0.04452 0.08036 0.01498 -0.18029 -0.20991 4 2PY 0.05655 -0.00399 0.08669 0.01481 0.15089 5 2PZ 0.35914 0.01979 -0.06161 0.02053 -0.06914 6 3S -0.13158 0.78707 -0.08742 -1.24934 1.42983 7 3PX 0.14647 -0.81867 0.00020 -0.71288 -1.46640 8 3PY 0.10963 -0.02864 -0.01864 0.07457 0.50595 9 3PZ 0.56979 0.06070 -0.12361 0.01582 -0.17366 10 4XX -0.00507 -0.00642 0.00222 0.03307 -0.00024 11 4YY 0.00108 0.01842 0.00340 -0.01351 -0.01345 12 4ZZ 0.00247 -0.00375 -0.00088 -0.00643 0.00400 13 4XY 0.00872 0.00298 0.01113 -0.00795 0.02985 14 4XZ 0.00250 0.00332 -0.00321 -0.00186 0.00256 15 4YZ 0.00142 -0.00411 0.00113 -0.00119 -0.00022 16 2 C 1S 0.01573 -0.03472 0.07432 -0.05900 0.04976 17 2S -0.04048 0.10759 -0.11803 0.11571 -0.06319 18 2PX -0.00599 0.02966 -0.01046 -0.05924 -0.01199 19 2PY -0.03058 0.06966 -0.14673 -0.05387 0.20714 20 2PZ -0.26345 -0.07638 0.09012 0.03568 -0.00655 21 3S -0.05387 -0.30959 -1.17139 0.88847 -1.13053 22 3PX -0.03705 0.54133 0.01438 -0.28246 -0.48596 23 3PY -0.19487 0.95066 -0.70788 0.09937 1.26483 24 3PZ -0.48071 -0.19294 0.19827 -0.02455 -0.07553 25 4XX 0.00780 -0.00568 0.01454 -0.01775 -0.01098 26 4YY -0.00744 -0.01437 -0.00044 0.00844 0.02599 27 4ZZ 0.00247 0.00732 -0.00159 0.00296 -0.00277 28 4XY -0.00283 -0.00138 -0.00623 0.02652 -0.02392 29 4XZ -0.00485 0.00115 0.00003 -0.00406 0.00195 30 4YZ -0.01966 0.00326 0.00196 -0.00298 0.00235 31 3 C 1S -0.01955 0.05655 -0.06552 0.00061 0.03355 32 2S 0.04726 -0.14445 0.10594 -0.03219 -0.01617 33 2PX 0.01597 0.10281 -0.00175 -0.17665 -0.02040 34 2PY 0.01523 -0.06781 0.04808 -0.04789 0.03779 35 2PZ 0.23330 0.04537 -0.04922 -0.00073 -0.01613 36 3S 0.11900 0.01397 1.15329 0.31718 -1.10922 37 3PX -0.07238 0.70878 0.05475 -0.86078 0.24123 38 3PY 0.16914 -0.97937 0.45652 -0.71169 0.56106 39 3PZ 0.43489 0.17228 -0.14479 0.09803 -0.09674 40 4XX -0.00514 0.00836 -0.01546 0.02417 -0.01428 41 4YY 0.00174 0.01201 0.00643 -0.01731 0.01609 42 4ZZ -0.00043 -0.00523 -0.00032 -0.00438 0.00228 43 4XY -0.00256 0.01148 -0.00740 -0.01672 0.02702 44 4XZ -0.00860 -0.00509 0.00466 0.00329 -0.00174 45 4YZ 0.01111 -0.00035 -0.00309 0.00178 -0.00188 46 4 C 1S 0.02376 -0.07307 0.00027 0.05727 -0.03859 47 2S -0.04162 0.18616 0.00041 -0.05721 0.04931 48 2PX 0.05298 -0.05384 0.01641 -0.13744 0.18957 49 2PY -0.03438 -0.01013 -0.08668 -0.00989 0.08108 50 2PZ -0.23246 -0.02613 0.04710 0.00417 0.00067 51 3S -0.31063 0.21811 0.01514 -1.80616 0.91830 52 3PX 0.29444 -1.15832 0.03959 -0.75290 1.04516 53 3PY -0.06451 -0.03293 -0.37888 -0.06231 0.34442 54 3PZ -0.43154 -0.03315 0.11364 0.02558 -0.04322 55 4XX 0.00087 0.00097 0.00059 -0.01385 -0.00791 56 4YY 0.00371 -0.02421 -0.00119 0.01555 0.00440 57 4ZZ -0.00042 0.00675 0.00042 0.00212 -0.00032 58 4XY 0.00532 0.00067 0.01739 0.00038 0.00291 59 4XZ 0.01346 0.00212 -0.00445 0.00018 -0.00108 60 4YZ -0.00112 0.00492 -0.00059 -0.00312 -0.00105 61 5 C 1S -0.00651 0.06531 0.06451 0.00354 0.02971 62 2S 0.01521 -0.16498 -0.10753 -0.04170 -0.05302 63 2PX -0.02379 0.10122 0.01018 -0.13170 -0.15849 64 2PY 0.01001 0.07728 0.04906 0.08413 -0.08219 65 2PZ 0.23706 0.01511 -0.04392 0.00095 0.00533 66 3S 0.00883 -0.09491 -1.08904 0.35241 -0.48684 67 3PX -0.19124 0.82530 0.04254 -0.52204 -0.45725 68 3PY -0.04898 0.97608 0.40511 0.86219 -0.55835 69 3PZ 0.46781 -0.06807 -0.11237 -0.07439 0.04032 70 4XX -0.00062 0.01075 0.01328 0.02689 -0.00366 71 4YY -0.00409 0.01152 -0.00423 -0.01950 0.01133 72 4ZZ 0.00291 -0.00565 -0.00028 -0.00475 -0.00137 73 4XY -0.00069 -0.01317 -0.01064 0.00866 0.00128 74 4XZ -0.00955 0.00065 0.00231 -0.00366 0.00030 75 4YZ -0.00989 -0.00351 0.00237 0.00170 -0.00167 76 6 C 1S -0.02092 -0.04140 -0.07415 -0.06056 -0.01698 77 2S 0.02822 0.13736 0.12935 0.10605 0.04285 78 2PX 0.03603 0.02942 0.02609 -0.05721 0.01384 79 2PY -0.06137 -0.08638 -0.16015 -0.02356 -0.03405 80 2PZ -0.26195 -0.01250 0.06061 -0.02004 0.01458 81 3S 0.47584 -0.39283 1.11164 0.92831 0.13281 82 3PX 0.04073 0.51421 0.06773 0.08149 -0.25247 83 3PY -0.07029 -1.03329 -0.68435 -0.28279 -0.61542 84 3PZ -0.50594 0.04040 0.14796 0.02350 0.12663 85 4XX 0.00006 -0.01011 -0.01337 -0.01589 -0.03531 86 4YY 0.00233 -0.01051 0.00172 0.00697 0.02527 87 4ZZ -0.00374 0.00811 0.00107 0.00087 0.00569 88 4XY 0.00019 0.00169 -0.00212 -0.02286 0.00043 89 4XZ -0.00483 -0.00031 0.00099 0.00437 0.00109 90 4YZ 0.01932 0.00284 -0.00309 0.00108 -0.00670 91 7 H 1S 0.00704 -0.07064 0.03792 0.07029 -0.01912 92 2S 0.14362 -1.09184 1.27656 -0.13249 -0.52292 93 8 H 1S -0.01047 0.04623 -0.00365 0.01128 -0.05408 94 2S -0.17981 1.30194 -0.82854 0.00874 -0.10445 95 9 H 1S 0.01272 -0.03773 0.00250 -0.06446 -0.01336 96 2S 0.47484 -1.25592 0.07014 -0.30583 0.74351 97 10 H 1S -0.00760 0.04470 0.00047 0.00464 0.01562 98 2S -0.20907 1.39366 0.81260 0.27820 -0.56923 99 11 H 1S -0.00570 -0.06889 -0.04319 0.03909 0.02975 100 2S -0.28748 -1.09626 -1.26658 -0.54979 -0.35889 101 12 C 1S 0.01045 0.00341 0.02022 -0.12783 -0.06715 102 2S -0.01216 -0.01440 -0.02170 0.19787 0.11602 103 2PX 0.03475 0.03808 -0.04127 -0.16941 0.10481 104 2PY 0.06617 0.01834 -0.01587 0.10674 0.23739 105 2PZ -0.19881 -0.00103 0.05305 -0.00106 0.08483 106 3S -0.22941 0.21368 -0.43537 2.24113 1.47725 107 3PX -0.03739 -0.26034 -0.21136 -0.28558 -0.37891 108 3PY 0.18906 0.16331 0.22067 0.22352 0.96154 109 3PZ -0.28554 0.02783 0.08413 0.00146 0.28157 110 4XX 0.00256 0.00482 -0.00425 -0.02471 -0.01006 111 4YY 0.00051 -0.00154 0.00508 -0.01233 -0.00804 112 4ZZ -0.00387 -0.00302 -0.00317 0.02016 0.00900 113 4XY -0.00604 0.00441 -0.00780 0.00165 -0.01992 114 4XZ -0.01483 -0.00274 0.00911 -0.00027 0.00101 115 4YZ -0.00270 -0.00280 0.00476 -0.00844 -0.00139 116 13 O 1S -0.01296 -0.01122 -0.03079 0.02872 -0.02415 117 2S 0.02010 0.01118 0.05731 -0.04516 0.04117 118 2PX -0.03655 -0.04160 -0.05229 0.08840 -0.09553 119 2PY -0.01440 -0.04422 0.01562 -0.10447 -0.05567 120 2PZ 0.11628 0.01069 0.00222 -0.00714 -0.00905 121 3S 0.18536 0.18512 0.41091 -0.41532 0.43131 122 3PX -0.06614 -0.04570 -0.09308 0.15844 -0.16483 123 3PY 0.02637 0.03186 0.15888 -0.23138 0.05149 124 3PZ 0.15561 0.01736 0.02574 -0.02987 -0.00673 125 4XX -0.00519 -0.00510 -0.00559 0.00564 -0.01981 126 4YY 0.00159 -0.00197 -0.00296 -0.00110 0.00637 127 4ZZ -0.00714 -0.00587 -0.00654 0.01842 0.00049 128 4XY -0.00236 -0.00345 -0.01236 -0.00355 -0.00821 129 4XZ 0.00095 -0.00025 -0.00072 -0.00035 0.00061 130 4YZ -0.00251 0.00231 0.00643 -0.00525 0.00420 131 14 N 1S 0.00122 0.01508 -0.02167 0.03485 0.05023 132 2S -0.01459 -0.01686 0.02223 -0.05731 -0.06284 133 2PX 0.06440 0.02869 -0.00729 0.11837 0.08246 134 2PY -0.04101 -0.04876 -0.00638 0.13019 0.13603 135 2PZ 0.06297 -0.07209 0.05856 0.04680 -0.02576 136 3S 0.05470 -0.29901 0.35699 -0.53860 -0.94584 137 3PX 0.14948 0.16791 -0.07205 0.43973 0.61159 138 3PY -0.09322 -0.17384 0.01712 0.46571 0.49215 139 3PZ 0.09765 -0.11197 0.06015 0.13739 0.08967 140 4XX -0.00074 0.00036 0.00665 -0.00183 0.00412 141 4YY -0.00623 0.00809 -0.01191 0.00397 0.02285 142 4ZZ 0.00172 0.00503 -0.01411 0.01358 0.01238 143 4XY -0.00138 0.00055 -0.00377 0.02436 0.03192 144 4XZ 0.00718 -0.00285 0.00461 0.00982 0.00540 145 4YZ 0.01176 0.00471 -0.01165 0.00274 0.00462 146 15 H 1S 0.00433 -0.01763 0.04221 -0.02683 -0.03201 147 2S -0.23762 -0.07171 -0.00956 -0.25611 -0.16938 148 16 H 1S 0.02156 0.04548 -0.06460 -0.02727 -0.02013 149 2S 0.10569 0.53042 -0.43314 -0.02084 0.15680 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.28996 0.30248 0.32113 0.35861 0.39981 1 1 C 1S 0.03235 0.02104 0.04854 -0.09408 -0.05940 2 2S -0.02551 -0.00933 -0.10252 0.08225 0.09954 3 2PX 0.09395 0.12833 -0.00713 0.14472 0.20308 4 2PY 0.03721 0.25660 0.11353 0.16528 -0.13794 5 2PZ -0.07081 -0.06390 0.03372 0.00602 0.02703 6 3S -1.07085 -0.80624 -1.16098 2.48720 0.85700 7 3PX 0.24260 0.49947 0.43834 1.33683 0.99416 8 3PY -0.14296 1.52729 1.13502 1.64986 -1.83897 9 3PZ -0.12226 -0.21899 -0.04738 -0.08147 0.00918 10 4XX 0.00752 -0.00427 -0.02881 -0.01909 -0.03852 11 4YY 0.00167 0.00871 0.01431 -0.02226 0.00227 12 4ZZ -0.00145 0.00025 0.00072 0.01617 0.01805 13 4XY 0.04973 0.01567 0.00361 -0.01092 0.03709 14 4XZ 0.00237 0.00280 -0.00311 -0.00064 -0.00165 15 4YZ -0.00069 -0.00031 -0.00403 0.00488 0.00179 16 2 C 1S 0.03971 0.01719 0.04335 0.02978 -0.01527 17 2S -0.08744 -0.00569 -0.01317 -0.01377 -0.04179 18 2PX 0.05044 -0.13311 0.22781 -0.06761 -0.20055 19 2PY 0.10556 -0.01376 -0.05116 0.11225 0.05540 20 2PZ -0.01913 0.00667 0.07786 -0.00773 0.11629 21 3S -0.56386 -0.84305 -1.77909 -0.91994 1.81343 22 3PX 1.21374 -0.84827 0.85547 -1.38323 0.01917 23 3PY 0.11196 -0.04463 -0.13936 1.01832 -1.05810 24 3PZ 0.03230 0.05565 -0.07441 -0.13838 0.11051 25 4XX 0.03015 0.01190 0.01599 -0.01186 0.03813 26 4YY -0.01834 -0.00982 -0.01195 0.00764 -0.01801 27 4ZZ -0.00690 -0.00172 0.00160 0.00495 -0.00602 28 4XY 0.00752 -0.02982 -0.00084 -0.01864 -0.00887 29 4XZ -0.00104 0.00366 -0.00363 0.00261 -0.00509 30 4YZ 0.00799 0.00495 -0.00294 -0.00322 0.00108 31 3 C 1S -0.06066 0.04107 -0.03956 -0.01391 -0.00824 32 2S 0.07746 -0.02854 0.03842 0.04720 0.07014 33 2PX 0.13345 0.10239 0.14704 -0.09079 0.12077 34 2PY -0.20057 0.10600 0.00201 -0.17708 -0.04053 35 2PZ 0.01959 -0.01552 -0.01642 0.02227 -0.00538 36 3S 1.66818 -1.53955 1.07617 -0.30936 0.05068 37 3PX 0.78270 0.34098 1.28938 -0.51851 -0.92755 38 3PY -1.02112 0.47983 0.19055 -0.84310 -0.34678 39 3PZ 0.07588 -0.08091 -0.02453 0.11936 0.03840 40 4XX -0.00525 0.01613 -0.02653 0.00709 0.02246 41 4YY -0.00207 -0.01288 0.02288 -0.01134 -0.02755 42 4ZZ 0.00039 0.00041 0.00040 0.00293 0.00632 43 4XY -0.00039 0.02133 0.00188 0.02990 -0.01358 44 4XZ -0.00046 -0.00311 0.00546 -0.00338 0.00826 45 4YZ 0.00089 0.00142 -0.00410 0.00063 0.00432 46 4 C 1S 0.02966 0.02013 -0.02845 0.03361 0.02972 47 2S -0.03835 -0.02452 0.01794 -0.00563 -0.01393 48 2PX -0.11339 -0.07711 0.01243 -0.01183 -0.04544 49 2PY -0.00483 0.25384 0.03936 0.09850 -0.18974 50 2PZ 0.01572 -0.01849 -0.00559 -0.01461 0.04364 51 3S -0.73466 -0.47266 1.15838 -1.38078 -0.88309 52 3PX -0.62537 -0.45185 0.07588 -0.33829 -0.57630 53 3PY -0.46574 1.83806 -0.24180 -0.23174 -0.08574 54 3PZ 0.07951 -0.17653 0.01705 0.03081 0.02720 55 4XX 0.00369 0.00314 0.02238 -0.02480 -0.00435 56 4YY 0.00005 -0.00002 -0.02479 0.02650 0.00987 57 4ZZ -0.00014 -0.00019 0.00022 0.00185 0.00015 58 4XY 0.02976 -0.03409 0.01411 0.02013 -0.01692 59 4XZ -0.00398 0.00321 -0.00253 -0.00158 -0.00014 60 4YZ -0.00001 0.00120 0.00105 -0.00314 -0.00249 61 5 C 1S 0.02737 -0.07225 0.00383 0.02826 -0.03233 62 2S -0.04447 0.07246 -0.01100 0.00639 0.05066 63 2PX -0.10462 -0.00704 0.13521 -0.03799 0.00123 64 2PY -0.11272 0.17827 -0.12666 0.04893 0.13629 65 2PZ 0.00648 -0.02423 0.01613 -0.00960 -0.01207 66 3S -0.68479 2.36513 0.21944 -1.09821 0.55008 67 3PX -0.91161 -0.20570 0.55495 -1.43318 0.65795 68 3PY -0.22254 1.04660 -0.69214 0.38970 0.48543 69 3PZ 0.01188 -0.12397 0.06848 0.00561 -0.08115 70 4XX 0.02371 -0.00500 -0.00635 0.03375 -0.00578 71 4YY -0.01835 -0.00257 0.00633 -0.03488 0.00355 72 4ZZ -0.00150 0.00069 0.00075 0.00291 0.00272 73 4XY 0.01689 0.03425 0.01237 -0.00732 -0.02745 74 4XZ -0.00117 -0.00236 -0.00303 0.00126 0.00211 75 4YZ 0.00122 -0.00047 -0.00069 0.00537 0.00005 76 6 C 1S -0.05586 -0.02926 -0.02472 -0.04332 0.03389 77 2S 0.09906 0.02228 -0.00256 -0.03192 0.01303 78 2PX -0.09316 0.14030 0.08953 -0.29680 0.10758 79 2PY 0.24579 0.08941 0.07707 -0.08675 0.01044 80 2PZ -0.00015 0.00093 -0.03329 0.03179 0.01064 81 3S 0.97647 1.19031 0.82721 2.43855 -1.77196 82 3PX -0.83467 1.28402 1.09811 -0.85956 -0.30281 83 3PY 0.87155 0.64828 1.05799 0.56642 -0.63010 84 3PZ -0.00448 -0.05538 -0.14502 -0.08060 0.10757 85 4XX -0.01300 0.01181 0.01889 0.00500 -0.00557 86 4YY -0.00144 -0.01373 -0.01886 -0.00709 -0.00997 87 4ZZ 0.00457 0.00100 -0.00201 -0.00042 0.00808 88 4XY -0.00834 -0.03785 -0.00029 0.01175 0.02056 89 4XZ 0.00049 0.00293 0.00125 -0.00271 -0.00051 90 4YZ -0.00442 -0.00037 0.00498 0.00345 -0.00044 91 7 H 1S -0.00938 -0.09329 -0.02529 -0.02428 0.02550 92 2S -0.47958 0.58629 0.12754 0.08984 0.53224 93 8 H 1S 0.01508 -0.10128 0.04449 -0.11094 -0.02422 94 2S 0.83201 0.03792 0.12636 0.47126 0.01476 95 9 H 1S -0.00173 0.00689 0.09279 -0.11940 -0.02866 96 2S -0.39344 -0.33291 -0.13980 -0.00368 -0.24680 97 10 H 1S -0.00174 0.11271 0.06037 -0.07475 -0.08197 98 2S -0.53719 0.27085 -0.22727 0.03502 0.46440 99 11 H 1S 0.03388 0.08978 -0.04617 -0.02743 -0.06836 100 2S 0.93278 -0.24935 0.02359 0.21946 0.14132 101 12 C 1S 0.01932 0.02984 -0.05942 0.05410 0.00371 102 2S -0.00204 -0.03184 -0.06975 -0.10907 -0.03237 103 2PX -0.02691 0.03546 0.23403 0.20988 0.49063 104 2PY 0.09223 0.09116 0.04075 -0.11221 0.24322 105 2PZ 0.07559 0.03603 0.02174 -0.00910 0.11269 106 3S -0.68333 -0.62515 2.03977 -0.96165 0.02206 107 3PX -0.52297 -0.16112 1.11244 1.57049 1.40020 108 3PY 0.83001 -0.03450 -0.81133 -1.77500 1.86971 109 3PZ 0.26836 0.12738 -0.15574 -0.26212 0.22742 110 4XX -0.00242 0.00402 -0.01058 0.01500 0.02042 111 4YY 0.00367 0.00881 -0.00643 -0.00143 -0.02258 112 4ZZ -0.00880 -0.00757 0.01618 0.00015 0.00211 113 4XY -0.03501 -0.02392 -0.01817 -0.01180 -0.00781 114 4XZ 0.00058 -0.00194 -0.00112 -0.00186 0.00630 115 4YZ 0.00344 0.00384 -0.00731 0.00324 -0.00035 116 13 O 1S -0.05268 -0.02399 0.07733 0.05398 -0.02052 117 2S 0.05728 0.04040 -0.06952 -0.00303 0.00248 118 2PX -0.05238 -0.02951 0.00739 -0.09722 -0.14171 119 2PY 0.11572 0.09369 -0.09164 -0.04558 -0.06947 120 2PZ -0.00886 -0.00688 -0.04100 -0.00993 -0.00751 121 3S 1.00350 0.31908 -1.58832 -1.46387 0.62690 122 3PX -0.19541 -0.09564 0.17631 0.07956 -0.47125 123 3PY 0.37633 0.17998 -0.65669 -0.48251 -0.03122 124 3PZ 0.05141 0.00361 -0.15883 -0.14126 0.03237 125 4XX -0.02826 -0.00810 0.02766 0.03285 -0.02462 126 4YY -0.00648 -0.00158 0.00897 0.01620 0.00564 127 4ZZ -0.02620 -0.01047 0.05245 0.04098 -0.00986 128 4XY -0.00693 0.00513 0.02743 0.02254 0.00135 129 4XZ -0.00331 -0.00038 0.00454 0.00873 -0.00101 130 4YZ 0.00638 0.00181 -0.01164 -0.00588 0.00867 131 14 N 1S 0.00531 0.00018 0.03511 -0.01508 0.05174 132 2S -0.03838 -0.01908 -0.10838 0.00961 -0.07093 133 2PX 0.12324 0.04235 0.12252 -0.06513 0.06654 134 2PY -0.01188 0.00149 0.16812 0.03424 0.13059 135 2PZ -0.00473 0.00464 0.10925 -0.03229 0.12858 136 3S -0.04555 0.19636 -0.26609 0.58446 -1.38048 137 3PX 0.28941 0.07322 0.03694 -0.59261 0.43534 138 3PY -0.11376 -0.11143 0.74409 -0.07979 1.14098 139 3PZ -0.05244 -0.05381 0.22268 -0.04335 0.32108 140 4XX 0.02700 0.01352 -0.02177 -0.02848 -0.02026 141 4YY -0.01535 -0.00552 0.00400 0.01766 0.03605 142 4ZZ -0.01909 -0.01185 0.00568 0.00154 0.00746 143 4XY 0.00733 0.00534 0.00242 -0.01805 0.01223 144 4XZ 0.00762 0.00465 0.00743 -0.01617 0.00796 145 4YZ -0.00935 -0.00390 0.00096 0.00982 0.00155 146 15 H 1S 0.07690 0.03595 -0.05528 -0.07849 -0.06324 147 2S -0.30958 -0.12652 -0.11322 0.24449 -0.04953 148 16 H 1S -0.05600 -0.02514 -0.00340 0.09643 -0.05063 149 2S 0.17295 0.04741 -0.52732 -0.18294 -0.57238 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.47824 0.51434 0.53271 0.54183 0.55632 1 1 C 1S -0.00676 -0.01287 -0.07564 -0.03429 0.00869 2 2S 0.15512 -0.10559 0.01971 -0.34094 -0.25622 3 2PX 0.13799 -0.06055 -0.00206 -0.02034 0.31077 4 2PY 0.08675 -0.01042 -0.08094 0.18036 -0.00358 5 2PZ -0.11528 -0.35932 0.03663 -0.04686 0.13398 6 3S -0.26400 0.51844 2.39447 1.01779 -0.78210 7 3PX -0.84064 -0.03827 -3.16420 -0.50089 1.04502 8 3PY 1.94343 0.24821 -1.14215 1.91157 0.19565 9 3PZ -0.19597 0.12883 0.16948 -0.19692 0.01288 10 4XX -0.00621 -0.01151 -0.00540 -0.02454 -0.01599 11 4YY 0.03313 -0.02318 -0.02834 -0.09037 -0.05788 12 4ZZ 0.00221 0.00534 0.02093 0.02348 0.01548 13 4XY -0.04083 0.01837 -0.01952 0.02891 -0.00342 14 4XZ 0.01067 0.00445 -0.00397 0.00492 -0.00775 15 4YZ -0.00311 0.00401 0.00376 0.01429 0.00702 16 2 C 1S -0.00139 0.01912 0.08393 0.03540 -0.04916 17 2S 0.12337 -0.08680 -0.18383 -0.32820 -0.25297 18 2PX 0.09854 -0.08450 0.20429 -0.18878 -0.06726 19 2PY -0.10901 0.02016 0.12437 0.32212 0.12713 20 2PZ -0.09597 -0.40672 -0.01318 -0.00296 0.02017 21 3S -0.70630 -0.27003 -2.99340 -0.58158 1.78643 22 3PX -1.69331 0.09194 2.23509 -0.90896 -0.89988 23 3PY 1.40330 0.22377 1.40258 1.18127 -0.84892 24 3PZ -0.01537 0.30685 -0.22447 -0.09808 -0.00650 25 4XX -0.02015 0.00797 -0.01619 -0.02769 -0.05567 26 4YY 0.01635 -0.00084 0.00912 0.00296 -0.02628 27 4ZZ 0.01010 -0.01110 -0.01275 -0.01277 0.02387 28 4XY 0.01736 0.00382 0.03231 0.01919 0.01661 29 4XZ 0.00026 0.00861 -0.00470 -0.00396 0.00331 30 4YZ 0.00548 0.00944 -0.00671 0.00558 -0.00630 31 3 C 1S -0.01743 -0.01130 -0.07893 -0.01849 0.05005 32 2S 0.03198 -0.00931 -0.04405 -0.19411 -0.33532 33 2PX -0.27276 0.07745 0.04926 -0.01496 -0.17023 34 2PY -0.16570 -0.01359 -0.02117 0.10673 0.12143 35 2PZ 0.00023 -0.36269 -0.04777 0.22271 -0.27166 36 3S 0.63899 0.26853 3.20587 0.74129 -1.12877 37 3PX -1.35386 -0.10014 2.21124 -1.18383 -0.83241 38 3PY -1.18241 -0.25974 -1.45566 -1.28924 0.69423 39 3PZ 0.15407 0.27598 0.17770 -0.04577 0.20283 40 4XX -0.01333 0.00102 -0.02578 -0.01825 -0.02534 41 4YY 0.01824 -0.00851 0.00944 -0.02368 0.00049 42 4ZZ 0.00143 0.00126 0.00812 0.00878 -0.01263 43 4XY -0.01225 -0.00782 -0.01650 -0.03157 -0.02213 44 4XZ -0.00209 -0.00777 0.00374 0.00088 0.00779 45 4YZ -0.00095 0.01396 0.00232 -0.00566 0.01376 46 4 C 1S 0.01964 0.00485 0.09009 0.00508 -0.04357 47 2S -0.01685 -0.02697 -0.19612 -0.18455 -0.21919 48 2PX -0.05442 -0.02358 -0.24158 -0.09183 -0.05094 49 2PY -0.01994 -0.14678 0.17032 -0.26550 0.00283 50 2PZ -0.01956 -0.34518 -0.05642 0.29349 -0.31599 51 3S -0.54313 -0.23113 -2.90602 -0.36617 1.48158 52 3PX -0.48023 -0.16359 -2.17323 -0.31848 1.06759 53 3PY -2.25034 0.07398 1.07510 -1.23783 -0.44699 54 3PZ 0.27618 0.26261 -0.03915 -0.05911 0.27527 55 4XX 0.01521 -0.00406 0.03633 0.00181 -0.00692 56 4YY -0.00561 -0.00401 -0.03192 -0.04560 -0.05924 57 4ZZ -0.00428 0.00152 -0.01871 0.00532 0.01761 58 4XY 0.02759 -0.00845 -0.00407 -0.00053 0.00116 59 4XZ -0.00285 -0.01095 -0.00391 0.01601 -0.02145 60 4YZ -0.00038 0.00022 0.00111 0.00669 0.00976 61 5 C 1S -0.02202 0.00118 -0.08892 0.01026 0.03568 62 2S 0.07320 -0.04958 -0.02335 -0.25472 -0.29469 63 2PX 0.36998 -0.09685 -0.01103 -0.08400 0.01105 64 2PY -0.12567 -0.01278 0.07744 -0.10386 -0.23665 65 2PZ -0.01951 -0.34515 -0.04045 0.24411 -0.21279 66 3S 0.57940 0.23568 3.28321 0.62821 -1.14296 67 3PX 1.73877 0.24988 0.30075 1.50708 -0.33296 68 3PY -0.58584 0.06646 2.60188 -0.50912 -0.83952 69 3PZ 0.01941 0.21407 -0.24117 -0.18487 0.34553 70 4XX 0.00420 -0.00347 -0.01446 -0.02232 -0.03581 71 4YY -0.01072 0.00273 -0.01184 0.01452 -0.01205 72 4ZZ 0.00648 -0.00033 0.01376 -0.01044 0.00148 73 4XY 0.00509 -0.01036 0.03504 0.00217 0.03105 74 4XZ -0.00194 -0.01033 -0.00226 0.00177 0.00762 75 4YZ 0.00145 -0.01198 0.00128 0.00829 -0.01255 76 6 C 1S 0.03788 -0.00417 0.09220 -0.00291 -0.02769 77 2S -0.03313 -0.05324 -0.17197 -0.30419 -0.24977 78 2PX 0.02596 0.01185 0.00770 0.06761 0.01276 79 2PY -0.02933 -0.05421 -0.26860 -0.09886 -0.08993 80 2PZ -0.05655 -0.42904 0.03004 0.10783 0.12911 81 3S -0.64020 -0.04788 -3.18886 0.13301 1.49119 82 3PX 2.27945 0.10568 0.34076 1.46502 -0.28430 83 3PY 0.65489 -0.06842 -2.50793 0.44352 1.06117 84 3PZ -0.04421 0.36348 0.21375 -0.11767 -0.30538 85 4XX 0.06093 -0.02376 -0.01069 -0.06341 -0.02457 86 4YY -0.02783 -0.00268 0.01879 -0.01082 -0.01774 87 4ZZ -0.01443 0.00869 -0.01919 0.01400 0.00543 88 4XY 0.00180 0.00477 -0.03499 -0.01512 -0.01806 89 4XZ -0.00144 0.01069 0.00420 -0.00324 0.00203 90 4YZ -0.00428 -0.01151 0.00065 -0.00349 0.01834 91 7 H 1S 0.09504 0.03649 0.20013 0.10522 -0.06340 92 2S -0.08011 -0.05222 -1.09823 -0.37828 0.35199 93 8 H 1S 0.05407 -0.02545 -0.01211 0.00629 0.12837 94 2S 0.06413 0.07991 0.81320 0.11817 -0.54790 95 9 H 1S 0.05362 -0.00421 0.22842 0.03467 -0.04197 96 2S -0.22569 -0.06483 -1.01755 -0.19205 0.31358 97 10 H 1S -0.03604 -0.00235 -0.02084 0.06483 0.09141 98 2S 0.19249 0.06279 0.81580 0.02677 -0.50445 99 11 H 1S 0.02207 -0.04086 0.24701 -0.02296 0.00646 100 2S -0.17040 -0.11020 -1.04478 -0.38079 0.33976 101 12 C 1S 0.01273 -0.00534 -0.01381 0.01855 0.02863 102 2S 0.20155 -0.16494 -0.02756 -0.34736 0.03324 103 2PX 0.19434 -0.00325 0.12973 -0.06731 0.06368 104 2PY 0.43180 -0.04736 -0.12425 -0.01316 0.05396 105 2PZ -0.13540 -0.30431 0.07888 -0.20917 0.46367 106 3S -0.13864 0.34828 1.62094 0.45238 -0.81685 107 3PX -1.08190 0.29239 -0.99595 0.05896 0.32643 108 3PY -0.07621 -0.20471 0.55574 -0.79209 -0.02117 109 3PZ 0.29970 0.30556 -0.11727 0.21262 -0.58934 110 4XX 0.04456 -0.02868 0.02878 -0.03798 0.02954 111 4YY 0.01961 -0.01474 -0.01772 0.00086 0.01188 112 4ZZ -0.01334 0.00509 -0.00120 -0.00673 -0.01083 113 4XY 0.00766 -0.01551 0.03869 -0.04901 -0.01450 114 4XZ -0.01288 0.00373 0.00826 -0.00907 0.00283 115 4YZ 0.00494 -0.00672 -0.00337 0.00072 0.01158 116 13 O 1S -0.03326 0.01295 -0.00124 0.01114 -0.00916 117 2S 0.04234 -0.01062 0.01171 0.00369 0.02713 118 2PX 0.04042 -0.03718 0.02896 -0.03735 -0.02726 119 2PY 0.09442 -0.01190 -0.11009 0.09607 0.04079 120 2PZ -0.00977 -0.04155 0.01344 -0.00517 0.06866 121 3S 0.58235 -0.30372 0.17153 -0.50853 0.04992 122 3PX -0.06827 0.03599 0.07614 0.09433 -0.08400 123 3PY 0.33509 -0.12942 0.02289 -0.12859 0.03845 124 3PZ 0.03661 -0.06551 0.03381 -0.09139 0.06419 125 4XX -0.02321 0.00429 0.00039 0.01139 0.00048 126 4YY 0.01500 0.00610 0.02214 -0.01829 -0.01294 127 4ZZ -0.02817 0.00826 0.00305 0.01647 0.00619 128 4XY 0.01867 -0.00255 -0.01548 0.01875 0.01938 129 4XZ 0.00565 0.00441 -0.00433 0.01189 -0.00721 130 4YZ -0.00517 -0.01852 0.01440 -0.01974 0.02223 131 14 N 1S 0.01342 -0.00598 -0.00107 -0.01355 0.00606 132 2S 0.05227 -0.00615 0.03450 -0.00234 -0.00964 133 2PX -0.11029 0.05440 -0.07498 0.06740 -0.02170 134 2PY 0.03623 0.11091 -0.05842 0.10536 -0.05666 135 2PZ -0.08586 -0.02876 -0.02293 -0.11239 0.09066 136 3S 0.03552 0.03180 -0.27313 0.30983 0.05673 137 3PX 0.38872 -0.15996 0.22983 -0.26121 0.00699 138 3PY -0.05212 -0.00137 0.08731 -0.29009 0.02285 139 3PZ -0.02375 0.00154 0.07279 -0.03424 0.01555 140 4XX 0.01089 0.00921 -0.02470 0.02243 0.00117 141 4YY 0.04878 -0.02149 0.01596 -0.03546 0.01992 142 4ZZ 0.00395 0.00676 0.01381 0.00505 -0.01484 143 4XY 0.05479 -0.01236 -0.00544 -0.01266 0.00718 144 4XZ 0.01311 0.00095 -0.00539 -0.00172 -0.00917 145 4YZ 0.02999 -0.00202 0.00306 -0.00524 -0.00348 146 15 H 1S -0.05302 0.03424 -0.07687 0.05843 -0.01258 147 2S 0.02735 -0.01897 0.10702 -0.05280 0.00969 148 16 H 1S -0.01792 -0.04656 0.01717 -0.03899 0.04851 149 2S 0.22698 -0.15282 0.02073 0.10477 0.01090 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.56866 0.57761 0.58608 0.59402 0.60312 1 1 C 1S 0.01347 -0.03555 0.03460 0.01034 -0.00220 2 2S -0.19633 -0.19614 -0.29494 -0.07304 0.11994 3 2PX 0.28039 -0.43344 0.01357 -0.01241 -0.17385 4 2PY -0.27167 -0.20155 -0.06366 0.13074 -0.02722 5 2PZ -0.15785 0.04998 0.02276 0.04422 0.03809 6 3S -0.81282 0.31501 0.99153 0.30427 -0.42666 7 3PX 1.10965 -0.95673 0.02682 -0.34882 -0.40343 8 3PY -1.95605 0.28792 0.17713 0.51905 -0.00862 9 3PZ 0.13580 0.00737 -0.01530 -0.05942 -0.00988 10 4XX -0.03343 -0.07443 -0.01506 -0.00435 -0.01515 11 4YY -0.01760 -0.05779 0.05687 0.02317 0.01669 12 4ZZ 0.00944 0.03439 -0.02864 -0.01324 0.00734 13 4XY -0.02377 -0.01066 -0.00014 0.00676 -0.01924 14 4XZ 0.01265 0.00518 0.00232 -0.00463 -0.00293 15 4YZ 0.01047 0.01296 -0.02103 0.02221 0.00066 16 2 C 1S -0.06429 -0.01088 -0.02227 0.00485 0.03738 17 2S -0.15902 -0.11841 -0.24003 -0.03828 -0.14599 18 2PX 0.07810 -0.40103 0.26047 0.09975 0.29489 19 2PY -0.12229 0.08396 -0.27797 0.06471 -0.05697 20 2PZ 0.07165 0.07008 -0.15876 0.48433 0.04584 21 3S 2.01513 -0.42581 -0.13574 -0.39220 -0.17712 22 3PX 0.47966 0.68214 -0.22386 -0.35981 0.11518 23 3PY -1.79811 0.60229 0.63144 0.53129 0.24120 24 3PZ 0.21561 -0.19671 0.11102 -0.56477 -0.08476 25 4XX -0.04642 -0.06223 -0.04796 -0.00635 0.05263 26 4YY -0.03968 -0.01422 -0.07447 -0.01597 -0.01758 27 4ZZ 0.03205 0.01986 0.03467 0.01250 -0.01689 28 4XY 0.00949 -0.02735 -0.00217 -0.01431 -0.02058 29 4XZ -0.00982 0.00421 0.01553 -0.02878 0.00045 30 4YZ 0.01845 0.00364 0.02514 -0.02428 -0.00303 31 3 C 1S 0.05497 0.02729 -0.04901 -0.02809 -0.04288 32 2S -0.25953 -0.02900 -0.22715 -0.00572 -0.33908 33 2PX -0.11131 -0.16995 -0.23678 -0.08789 0.45437 34 2PY 0.14990 -0.03729 -0.25288 -0.08645 0.20370 35 2PZ 0.21409 -0.00576 -0.12139 0.46588 -0.02263 36 3S -1.18246 0.92221 0.69948 0.40468 0.49120 37 3PX 0.66100 0.19354 0.36985 -0.15469 -0.11736 38 3PY 1.58839 -0.40670 -0.05503 -0.41471 -0.12044 39 3PZ -0.42745 0.07880 0.15087 -0.41481 0.01075 40 4XX -0.01747 0.07095 -0.05088 -0.01448 -0.09643 41 4YY 0.00686 0.01169 -0.08303 -0.03483 -0.06695 42 4ZZ -0.00949 -0.02871 0.04408 0.02330 0.04976 43 4XY -0.00199 0.04898 0.00948 0.00715 0.02470 44 4XZ 0.00375 -0.00431 -0.01216 0.03194 0.00194 45 4YZ -0.01761 -0.00504 0.02624 -0.01423 0.01604 46 4 C 1S -0.03336 -0.00149 0.04863 0.02821 -0.05531 47 2S -0.18542 0.09448 -0.31961 -0.07175 -0.33431 48 2PX -0.01494 0.13090 -0.14939 -0.06133 0.08382 49 2PY 0.37219 0.26277 -0.02550 -0.10849 -0.30951 50 2PZ 0.18862 -0.07522 0.01166 -0.08679 0.00921 51 3S 1.38301 -0.70441 0.00665 -0.19352 0.19412 52 3PX 0.96668 -0.64287 -0.41169 -0.29996 -0.18526 53 3PY 0.97767 -0.60667 -0.05835 -0.39892 0.77942 54 3PZ -0.31947 0.11520 0.00738 0.15423 -0.05476 55 4XX -0.01353 -0.03335 -0.03932 -0.00296 -0.10486 56 4YY -0.03165 0.01005 0.05094 0.03720 -0.09979 57 4ZZ 0.01160 0.01410 -0.01754 -0.02038 0.06537 58 4XY -0.00208 -0.00162 0.00463 0.00593 0.01397 59 4XZ 0.01801 -0.00213 -0.00089 -0.00714 0.00122 60 4YZ 0.00909 0.00149 -0.01807 0.02357 0.02109 61 5 C 1S 0.00763 -0.03998 -0.04738 -0.01347 0.02839 62 2S -0.19818 0.10522 -0.14978 -0.05164 -0.17494 63 2PX 0.02628 0.34278 -0.13753 -0.12379 0.26068 64 2PY -0.05268 -0.02247 0.23603 0.04271 -0.24598 65 2PZ 0.08587 -0.04774 0.13059 -0.53107 0.00807 66 3S -1.03262 0.76635 0.65316 0.47590 0.48176 67 3PX -1.77070 0.30944 0.48599 0.77798 -0.67819 68 3PY 0.08766 0.40962 -0.00954 -0.13173 0.40245 69 3PZ -0.08933 -0.00994 -0.14980 0.53671 -0.01836 70 4XX -0.03553 -0.01095 -0.04451 -0.00574 0.01413 71 4YY -0.04053 -0.02152 -0.06717 -0.02319 0.01312 72 4ZZ 0.01753 0.02275 0.03942 0.01456 -0.01632 73 4XY 0.02590 -0.02724 -0.01317 -0.00790 -0.04721 74 4XZ -0.01820 0.00291 0.01547 -0.02785 0.00252 75 4YZ 0.01207 0.00291 0.02161 -0.02549 -0.00480 76 6 C 1S -0.01232 0.06661 -0.00837 -0.01035 0.01734 77 2S -0.18746 -0.12062 -0.15941 -0.07261 0.04922 78 2PX -0.05758 -0.05697 0.28367 0.07704 -0.20126 79 2PY -0.15784 -0.15576 0.23517 0.08521 -0.03218 80 2PZ -0.25668 -0.00013 0.15807 -0.40880 -0.01181 81 3S 0.99840 -0.88836 -0.24067 -0.24225 0.09850 82 3PX -1.75172 0.78585 -0.05473 0.59174 0.11171 83 3PY 0.13969 -0.54963 -0.50030 -0.07119 -0.19281 84 3PZ 0.38277 0.04433 -0.14647 0.36247 0.03773 85 4XX 0.00443 0.05718 -0.02448 -0.02907 0.03502 86 4YY -0.02995 0.01180 -0.05266 -0.02727 0.01359 87 4ZZ 0.00611 -0.03126 0.02402 0.01794 -0.01475 88 4XY 0.00204 0.03834 0.00712 -0.00307 0.02681 89 4XZ 0.00843 -0.00450 -0.01050 0.03326 -0.00188 90 4YZ -0.01831 -0.00578 0.01864 -0.01562 -0.00271 91 7 H 1S -0.13943 -0.21052 -0.28591 -0.07383 0.00289 92 2S 0.54317 -0.39546 -0.09640 -0.15832 -0.11856 93 8 H 1S 0.10560 -0.01420 -0.34186 -0.13717 -0.34277 94 2S -0.56100 0.22294 0.17996 0.16520 0.04224 95 9 H 1S -0.07432 -0.14323 -0.03779 0.03448 -0.40831 96 2S 0.30184 -0.10680 -0.18333 -0.12337 -0.03237 97 10 H 1S -0.04126 -0.21419 -0.30897 -0.08226 -0.02677 98 2S -0.37431 0.33792 0.20584 0.10505 -0.01678 99 11 H 1S -0.03354 0.03023 -0.21695 -0.09288 -0.00477 100 2S 0.44649 -0.37330 -0.09612 -0.15883 -0.04867 101 12 C 1S -0.00024 -0.01678 -0.01124 0.00888 -0.01308 102 2S 0.02040 -0.45019 0.04291 -0.07271 0.09712 103 2PX 0.18440 0.12397 -0.03507 -0.10038 0.13603 104 2PY 0.03910 -0.05497 0.02548 -0.03833 0.03563 105 2PZ -0.39717 0.09392 0.04285 0.07505 -0.02427 106 3S -0.42833 1.30204 -0.27287 0.24623 0.25690 107 3PX 0.50676 -0.77350 0.13162 -0.15178 -0.77372 108 3PY 0.99020 0.11994 -0.10235 -0.04554 -0.05492 109 3PZ 0.64406 -0.12695 -0.07214 -0.08988 0.00958 110 4XX 0.01627 -0.08752 -0.02521 -0.00776 -0.00360 111 4YY -0.02925 -0.01355 -0.00048 0.02197 0.00411 112 4ZZ 0.00284 0.00730 0.01091 -0.00870 0.00503 113 4XY 0.03717 -0.02217 -0.00890 0.00894 0.03215 114 4XZ 0.00153 -0.00185 -0.00246 -0.00080 0.00191 115 4YZ -0.00749 -0.00350 -0.00497 0.00190 -0.00115 116 13 O 1S -0.01037 0.00021 0.00091 -0.00284 -0.00019 117 2S 0.02300 0.02308 -0.01685 0.03090 -0.02333 118 2PX -0.02513 0.08352 0.00780 0.01089 0.11906 119 2PY -0.08802 0.08643 -0.00452 0.03725 0.01145 120 2PZ -0.06678 0.03433 0.02220 -0.00854 -0.00700 121 3S 0.45992 -0.07203 -0.00235 -0.05125 0.15914 122 3PX -0.19494 0.08969 -0.02079 0.03076 0.07206 123 3PY 0.07917 -0.02250 0.00923 0.02068 0.06860 124 3PZ -0.00482 0.01141 -0.00450 0.02324 0.02199 125 4XX -0.00093 0.00433 -0.00099 0.01467 -0.00690 126 4YY 0.04205 -0.00325 -0.00657 -0.00733 0.00864 127 4ZZ -0.01420 0.02414 -0.00231 0.01152 -0.01254 128 4XY -0.02240 0.00304 -0.00209 0.00126 -0.00834 129 4XZ 0.00380 -0.00327 0.00187 -0.00750 -0.00262 130 4YZ -0.01154 -0.00119 0.00187 -0.00130 0.00268 131 14 N 1S 0.00898 0.00272 0.00250 -0.00274 -0.00058 132 2S 0.00459 -0.10326 -0.02523 0.01569 0.03280 133 2PX -0.02404 0.08882 0.03514 -0.04000 -0.06342 134 2PY 0.02994 0.00287 0.08179 -0.13224 -0.07795 135 2PZ 0.01988 0.07147 -0.01842 -0.00041 -0.00496 136 3S -0.55275 0.09994 0.09736 -0.02688 0.11848 137 3PX 0.20437 0.00302 -0.08832 0.09911 0.14852 138 3PY 0.41302 0.00256 -0.08949 -0.00415 0.03562 139 3PZ 0.05007 0.00918 0.02843 -0.03993 0.00300 140 4XX -0.01339 0.03895 0.01767 -0.00557 0.00260 141 4YY 0.01084 -0.06848 -0.00613 -0.01203 0.01287 142 4ZZ 0.01408 -0.01506 -0.00837 0.00879 -0.00025 143 4XY -0.00574 0.00661 0.00919 -0.00725 0.02703 144 4XZ 0.01171 0.01691 0.00164 -0.00324 0.01227 145 4YZ 0.00570 -0.03434 -0.00136 -0.00244 0.00275 146 15 H 1S -0.04805 0.17486 0.05042 -0.02350 0.00082 147 2S -0.00173 -0.17997 -0.03268 -0.03666 0.01991 148 16 H 1S -0.05494 -0.17622 -0.01489 0.03880 -0.07044 149 2S -0.25474 0.06903 -0.00692 0.16302 0.08316 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.61231 0.62776 0.63841 0.64837 0.68718 1 1 C 1S -0.01094 0.00263 0.00113 0.00437 -0.00075 2 2S -0.21363 0.18833 0.02350 0.10609 0.01230 3 2PX 0.08178 -0.03574 -0.00974 0.01041 0.00359 4 2PY -0.23290 -0.31088 -0.14710 0.09745 -0.01613 5 2PZ 0.02969 -0.04283 0.00151 -0.00290 0.10505 6 3S -0.49536 0.80509 0.26240 0.01451 0.32307 7 3PX -0.39199 0.84897 0.38056 0.02379 0.38289 8 3PY 0.05462 0.51171 -0.07869 -0.10648 -0.70299 9 3PZ -0.00877 -0.00380 0.07146 -0.08310 -0.20135 10 4XX -0.06725 0.08299 0.01674 0.01955 -0.00193 11 4YY -0.04016 0.01890 0.00541 0.01454 0.00124 12 4ZZ 0.02841 -0.02914 -0.00779 -0.00851 0.00126 13 4XY -0.02685 0.00689 -0.00086 0.00914 -0.00082 14 4XZ 0.00297 0.01393 -0.01789 -0.00391 -0.00566 15 4YZ 0.00783 -0.00708 0.00013 0.00940 -0.01449 16 2 C 1S -0.03296 -0.02676 -0.00923 -0.00683 -0.00717 17 2S -0.32449 -0.16923 -0.02745 -0.01115 0.01128 18 2PX 0.09216 0.05375 0.04524 0.03786 0.11128 19 2PY -0.03207 -0.04990 0.00028 0.14293 -0.01945 20 2PZ 0.02565 -0.13959 0.37878 0.39937 -0.27670 21 3S 0.39858 0.33300 0.12137 0.36949 0.48366 22 3PX 0.06493 -0.50788 -0.00394 -0.40195 -0.09989 23 3PY -0.15244 0.14766 -0.23693 -0.05542 -0.38418 24 3PZ -0.03280 0.20133 -0.39630 -0.65424 0.52820 25 4XX -0.06162 -0.05655 -0.01158 -0.00399 0.01081 26 4YY -0.07243 -0.03328 -0.01310 0.00124 0.00096 27 4ZZ 0.03703 0.01988 0.00918 0.00539 -0.00031 28 4XY 0.00686 0.01431 0.01120 -0.01892 -0.00057 29 4XZ 0.00306 -0.00513 -0.00457 0.00837 0.00637 30 4YZ 0.01553 0.01329 -0.00630 -0.00755 0.01563 31 3 C 1S -0.02063 -0.01828 -0.00055 -0.00736 -0.00094 32 2S -0.06410 -0.26583 -0.04567 -0.07306 -0.00101 33 2PX -0.26781 -0.18297 -0.02045 -0.09842 0.01692 34 2PY -0.20810 0.02336 0.02851 -0.12113 -0.00943 35 2PZ -0.02180 0.15821 0.10762 -0.45684 0.11187 36 3S -0.34114 0.32425 -0.06251 0.17769 -0.20913 37 3PX 0.52090 -0.19648 0.14636 -0.39596 0.00051 38 3PY 0.60280 -0.35948 0.07160 -0.08159 0.21562 39 3PZ -0.00462 -0.15707 -0.26501 0.75319 -0.23575 40 4XX -0.03362 -0.03579 -0.00722 -0.01459 -0.01832 41 4YY -0.04692 -0.05138 0.00084 -0.01654 0.00220 42 4ZZ 0.02720 0.02043 -0.00358 0.00516 0.00617 43 4XY -0.03012 -0.00459 -0.00094 0.00982 0.00189 44 4XZ 0.00391 -0.00069 0.02009 0.00326 -0.00531 45 4YZ 0.01252 -0.00417 0.02492 0.02259 -0.00050 46 4 C 1S 0.02468 -0.00509 -0.00076 0.00223 0.00089 47 2S 0.28820 -0.09124 -0.01330 -0.06575 -0.01527 48 2PX 0.00080 -0.03733 -0.02469 -0.01816 -0.00066 49 2PY -0.42433 -0.16027 -0.06472 -0.06631 0.03813 50 2PZ 0.04777 0.18071 -0.68287 -0.03631 0.07910 51 3S 0.06660 -0.20815 -0.00833 0.00022 0.04397 52 3PX 0.28710 -0.12662 0.04603 -0.10707 0.00423 53 3PY 0.88016 -0.26434 0.31250 -0.55075 0.11721 54 3PZ -0.10805 -0.17688 0.94501 0.12328 -0.19887 55 4XX 0.06635 -0.00972 0.00036 -0.00665 0.00203 56 4YY 0.06882 -0.03180 -0.00654 -0.01250 -0.00239 57 4ZZ -0.03663 0.00775 0.00152 0.00627 -0.00147 58 4XY 0.02605 0.01743 -0.00438 0.01341 0.00504 59 4XZ -0.00577 0.00936 -0.03636 -0.00559 -0.00423 60 4YZ -0.01675 0.01318 0.00297 -0.02303 0.00718 61 5 C 1S 0.06481 -0.00765 -0.00377 -0.00741 -0.00434 62 2S 0.39556 0.22762 0.06807 0.00715 0.01231 63 2PX -0.17204 0.33544 0.06288 0.12031 0.01374 64 2PY 0.09701 -0.18498 -0.00842 -0.02377 -0.04628 65 2PZ 0.03499 -0.13363 0.07201 0.47031 -0.30176 66 3S -0.53313 -0.21153 -0.15544 0.21149 0.12909 67 3PX -0.23362 0.08655 -0.27316 0.55266 -0.03333 68 3PY -0.14518 0.25471 0.14965 -0.15935 0.24664 69 3PZ -0.03581 0.18672 -0.19658 -0.74869 0.53371 70 4XX 0.12263 -0.00712 -0.00334 -0.00320 0.00845 71 4YY 0.09058 0.05369 0.00501 0.00889 -0.00470 72 4ZZ -0.06406 -0.00851 0.00457 -0.00201 0.00106 73 4XY -0.00192 0.00364 0.00279 0.00760 0.00116 74 4XZ -0.00515 -0.00608 0.02014 -0.00347 -0.00094 75 4YZ -0.01721 -0.00595 -0.02723 0.01159 -0.00961 76 6 C 1S -0.00988 0.05043 0.01250 0.00974 0.00318 77 2S 0.18136 0.39193 0.09969 0.10006 0.04997 78 2PX -0.47344 0.20478 0.05806 0.09062 -0.01768 79 2PY -0.14304 -0.02194 0.01290 0.04286 0.01251 80 2PZ 0.00089 -0.06771 0.43200 -0.37347 0.31217 81 3S 0.08432 -0.59856 -0.03046 -0.65168 -0.38742 82 3PX 0.23810 -0.04157 -0.35154 0.49719 -0.06853 83 3PY 0.19954 0.19598 -0.06896 0.05847 -0.21049 84 3PZ 0.01568 0.01072 -0.49258 0.63319 -0.45736 85 4XX -0.00270 0.08807 0.02441 0.00732 0.00003 86 4YY 0.03176 0.09873 0.02811 0.01742 0.00888 87 4ZZ -0.00112 -0.05343 -0.01559 -0.00744 -0.00479 88 4XY 0.01136 -0.01445 0.00238 -0.02187 0.00101 89 4XZ -0.00102 0.00006 -0.00542 -0.00131 0.00888 90 4YZ -0.00389 -0.02433 0.00562 -0.01390 0.00822 91 7 H 1S -0.19926 -0.11657 -0.00798 -0.07026 -0.00684 92 2S -0.00780 0.05419 0.08076 0.03694 0.17198 93 8 H 1S -0.11271 -0.10269 0.00666 -0.06497 0.00016 94 2S -0.12687 0.06048 -0.02246 0.00684 -0.08438 95 9 H 1S 0.20445 -0.00623 0.01064 -0.00904 0.00793 96 2S 0.12125 -0.08225 -0.00937 -0.05979 -0.02012 97 10 H 1S 0.35717 0.11703 0.01820 0.01265 -0.00259 98 2S -0.10107 0.13303 0.02802 0.06591 0.06792 99 11 H 1S 0.02634 0.37000 0.07940 0.10831 0.01398 100 2S 0.06536 0.07882 0.06350 -0.06994 0.00942 101 12 C 1S 0.00087 -0.00270 -0.00182 0.02189 0.04393 102 2S -0.13231 0.10173 -0.01680 -0.29090 -0.54172 103 2PX 0.23935 -0.29342 -0.07807 -0.28011 -0.33734 104 2PY -0.00231 -0.02327 0.05609 -0.17005 0.05756 105 2PZ -0.02394 0.14868 -0.39172 -0.07515 -0.15685 106 3S 0.57858 -0.98314 -0.29887 0.87780 1.38392 107 3PX -0.62942 1.21477 0.43758 0.69026 1.38446 108 3PY 0.19648 -0.11300 0.00078 0.89718 0.97182 109 3PZ 0.04255 -0.18379 0.53900 0.28766 0.44503 110 4XX -0.00141 -0.00118 -0.00811 -0.00713 -0.02706 111 4YY -0.00865 -0.02102 -0.01430 0.03356 0.07891 112 4ZZ -0.00267 0.00846 0.00303 -0.02097 -0.03200 113 4XY 0.02217 -0.04504 -0.01270 0.03133 0.00810 114 4XZ 0.00062 -0.00975 -0.00328 0.00781 0.02063 115 4YZ 0.00047 -0.00722 -0.00759 0.01665 0.06394 116 13 O 1S -0.00146 -0.00211 -0.00166 -0.00875 -0.01349 117 2S 0.00481 0.02827 0.02016 0.09852 0.07819 118 2PX 0.07746 -0.20099 -0.05744 -0.07231 -0.07644 119 2PY 0.02292 -0.06868 -0.00522 0.02093 0.16825 120 2PZ 0.00214 0.00494 -0.06986 -0.05150 0.06335 121 3S 0.12820 -0.18418 -0.01687 -0.01202 -0.15689 122 3PX 0.02985 -0.12095 -0.06579 -0.11040 -0.20620 123 3PY 0.02638 -0.04497 -0.00706 -0.03842 -0.14669 124 3PZ 0.01161 0.00164 -0.03928 0.01940 -0.07613 125 4XX -0.00318 -0.00405 0.00334 0.03862 0.03501 126 4YY 0.01755 -0.00397 0.01265 -0.00329 -0.06809 127 4ZZ -0.00088 0.01208 -0.00162 0.02898 0.02957 128 4XY -0.00116 0.00497 -0.00551 -0.00862 0.02329 129 4XZ -0.00091 -0.00154 0.01855 -0.01151 0.02074 130 4YZ 0.00235 0.00496 -0.01458 -0.01611 -0.03780 131 14 N 1S 0.00164 0.00903 -0.00195 -0.00864 -0.02866 132 2S 0.01048 -0.10015 -0.03760 0.02595 0.09227 133 2PX -0.05695 0.15525 0.07120 -0.08785 -0.11953 134 2PY -0.03659 0.21076 0.14275 -0.29003 -0.27023 135 2PZ 0.01333 0.04136 -0.23590 0.16428 0.15854 136 3S -0.04900 0.01789 -0.01812 -0.73509 -0.94029 137 3PX 0.19978 -0.36339 -0.10894 0.41906 0.58431 138 3PY 0.11964 -0.27280 -0.07989 0.60854 1.22122 139 3PZ 0.04222 -0.07023 0.15293 -0.09654 0.16799 140 4XX 0.00951 0.00464 -0.00460 -0.05190 -0.06277 141 4YY -0.00276 -0.01139 -0.01426 -0.04961 -0.07496 142 4ZZ 0.00348 -0.01937 0.00498 0.04695 0.07708 143 4XY 0.01434 -0.03542 -0.01015 -0.03484 0.02665 144 4XZ 0.01278 -0.02242 0.00812 -0.00986 0.01134 145 4YZ -0.00830 0.00807 0.00546 -0.03203 -0.08868 146 15 H 1S 0.01398 0.06314 -0.00659 -0.20449 -0.43528 147 2S -0.03446 -0.02020 -0.03312 -0.10734 -0.13745 148 16 H 1S -0.10782 0.18936 -0.01016 -0.05320 -0.52870 149 2S 0.01526 -0.11437 -0.04090 0.04976 -0.04156 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.69357 0.69947 0.75523 0.76253 0.80043 1 1 C 1S 0.00914 0.00665 0.00535 0.00291 -0.00184 2 2S 0.01440 -0.00172 -0.06409 -0.18138 -0.27554 3 2PX 0.14775 0.09466 0.15620 -0.01386 -0.04015 4 2PY 0.27867 0.07707 -0.07664 -0.01122 0.25459 5 2PZ -0.20598 0.46614 0.26719 -0.70512 0.27573 6 3S -0.64316 -0.20100 0.34173 0.27183 0.93671 7 3PX -0.70962 -0.33391 -0.75217 0.13876 -0.35284 8 3PY -0.27176 0.03156 0.33009 -0.72888 -2.12516 9 3PZ 0.24978 -0.67379 -0.57974 1.71043 -0.61802 10 4XX -0.03707 -0.01581 -0.03311 -0.03652 0.01116 11 4YY 0.02859 0.02051 0.03316 0.00690 -0.02379 12 4ZZ 0.00708 -0.00131 -0.00685 -0.00399 -0.00639 13 4XY 0.00910 0.00602 0.00134 -0.02277 -0.02229 14 4XZ -0.01246 -0.01774 0.00534 -0.01132 0.02598 15 4YZ -0.01391 0.00249 0.00586 0.00622 -0.00745 16 2 C 1S -0.00323 -0.00364 0.00220 0.00478 0.00571 17 2S -0.05253 -0.03945 -0.03108 0.00871 -0.00498 18 2PX -0.14702 -0.07909 -0.01692 0.11818 0.03225 19 2PY 0.02960 -0.02249 -0.25569 -0.16123 -0.19815 20 2PZ -0.19153 0.17402 -0.16522 0.31509 -0.09996 21 3S 0.83627 0.25181 -0.13220 0.80950 0.76797 22 3PX -0.46848 -0.18054 -0.16144 -0.31728 0.47480 23 3PY 0.27077 0.14597 0.69916 -0.21957 0.05638 24 3PZ 0.28544 -0.27336 0.45631 -0.94815 0.45742 25 4XX 0.01814 0.00639 0.01716 0.02689 0.00836 26 4YY -0.01466 -0.02108 -0.03260 0.00849 0.03729 27 4ZZ -0.00273 0.00256 -0.00203 -0.01360 -0.02410 28 4XY -0.04320 -0.00219 0.02906 0.01363 -0.00044 29 4XZ -0.00243 0.02156 -0.00597 -0.01789 0.00180 30 4YZ 0.00860 -0.00116 -0.00571 -0.02317 0.01418 31 3 C 1S 0.01056 0.00857 0.01031 0.00537 0.00050 32 2S 0.00184 -0.00432 0.04084 0.07693 0.03850 33 2PX -0.07240 -0.01625 0.10373 0.09969 -0.00149 34 2PY -0.05460 -0.06012 0.04916 -0.07826 -0.02888 35 2PZ 0.27108 -0.43245 0.20474 -0.15209 0.05501 36 3S -0.13936 -0.14092 -0.34099 -0.69534 0.16032 37 3PX -0.98335 -0.37699 -0.31736 -0.30622 0.22985 38 3PY -0.15548 0.08944 -0.06183 0.52770 0.03879 39 3PZ -0.46481 0.85450 -0.56562 0.54213 -0.25733 40 4XX 0.00904 0.00740 0.00220 -0.02036 -0.01222 41 4YY -0.01251 0.00174 0.01598 0.01438 0.01936 42 4ZZ -0.00020 -0.00689 -0.00578 0.00549 -0.00472 43 4XY 0.00424 -0.00643 -0.02618 -0.01932 -0.00467 44 4XZ 0.00087 -0.00836 0.00344 0.00548 0.00381 45 4YZ -0.00428 0.01361 -0.00802 -0.01901 0.00953 46 4 C 1S -0.00754 -0.00642 -0.00993 -0.00796 -0.00725 47 2S -0.01389 -0.00366 0.01295 0.03554 0.09859 48 2PX -0.01443 -0.00995 -0.05565 -0.03643 0.03691 49 2PY -0.08492 0.04118 0.01824 0.02719 -0.04413 50 2PZ -0.15635 0.38280 -0.21244 0.20999 -0.07373 51 3S 0.25645 0.14075 0.02178 0.17834 -0.61706 52 3PX 0.24575 0.20180 0.37558 0.38252 -0.37456 53 3PY -0.93925 -0.42333 0.06756 0.14272 0.35569 54 3PZ 0.45275 -0.83883 0.60552 -0.60155 0.19204 55 4XX 0.00237 0.00263 0.00357 0.00514 -0.02251 56 4YY -0.00381 -0.00489 -0.00535 0.00179 0.00304 57 4ZZ 0.00162 0.00251 0.00380 0.00172 0.01507 58 4XY 0.01470 -0.00103 -0.00777 0.01135 0.02792 59 4XZ 0.00066 -0.01070 0.00633 0.01426 -0.01392 60 4YZ 0.00303 0.00060 0.00240 0.00015 -0.00102 61 5 C 1S 0.00664 0.00201 0.00484 0.00300 -0.00338 62 2S 0.00001 0.02429 0.04101 0.03759 0.02987 63 2PX 0.14530 0.07114 0.05562 0.04804 -0.03831 64 2PY -0.06604 -0.05892 0.05726 -0.03377 -0.22134 65 2PZ 0.05916 -0.38994 0.29589 -0.11080 0.03601 66 3S -0.29179 -0.33436 -0.33694 -0.18419 0.84615 67 3PX 0.57429 0.02726 -0.36269 -0.27911 0.42745 68 3PY -0.55269 -0.16392 -0.19700 0.09537 1.09062 69 3PZ -0.06258 0.77798 -0.75932 0.49017 -0.27003 70 4XX -0.00793 -0.01211 -0.00307 0.01706 0.05203 71 4YY 0.01533 0.00558 0.00362 -0.00420 -0.00645 72 4ZZ -0.00270 0.00462 -0.00131 -0.00493 -0.00679 73 4XY 0.02843 0.01364 0.01614 -0.00006 -0.01244 74 4XZ 0.00162 -0.01164 0.00066 0.00465 -0.00243 75 4YZ -0.00187 -0.01362 0.00551 0.01831 -0.01195 76 6 C 1S -0.00556 0.00067 -0.00021 -0.00589 0.00159 77 2S 0.13245 0.09952 0.11572 -0.00452 -0.20716 78 2PX 0.17463 0.12306 0.05541 -0.05313 -0.29365 79 2PY 0.22523 0.11004 0.06635 0.03289 0.16412 80 2PZ 0.10355 0.06193 -0.40437 0.19985 -0.04844 81 3S -0.75624 -0.11952 0.04376 -0.29788 -1.44017 82 3PX 0.36485 -0.09649 -0.22738 -0.22897 0.52998 83 3PY 0.00939 -0.00857 -0.18014 -0.21719 -1.20138 84 3PZ -0.21925 -0.10800 0.89904 -0.79150 0.41393 85 4XX 0.01096 0.02072 0.02961 0.00555 -0.04120 86 4YY -0.00912 0.00485 -0.00331 -0.03336 -0.06476 87 4ZZ 0.00652 -0.00346 -0.00182 0.01159 0.01902 88 4XY -0.04758 -0.01440 -0.00223 -0.00192 -0.02220 89 4XZ -0.00021 0.02283 -0.00667 -0.01738 0.01135 90 4YZ 0.01178 -0.00124 -0.00248 0.01639 -0.00474 91 7 H 1S -0.10861 -0.03090 0.09313 0.15182 0.11360 92 2S 0.03597 -0.00064 -0.25300 -0.04313 -0.30687 93 8 H 1S -0.01893 0.02293 0.09054 0.04970 0.00694 94 2S -0.15571 -0.10005 -0.15794 -0.29165 -0.02815 95 9 H 1S -0.02739 -0.01374 -0.03491 -0.03273 -0.06095 96 2S 0.10829 0.09626 0.20072 0.19773 -0.02554 97 10 H 1S 0.07846 0.03138 0.03366 0.01370 -0.03255 98 2S -0.18508 -0.12736 -0.16815 -0.03154 0.59113 99 11 H 1S 0.11606 0.07833 0.03436 -0.05907 -0.01049 100 2S 0.01760 0.03127 -0.03773 0.15552 -0.46584 101 12 C 1S -0.04191 -0.01981 0.01164 -0.00478 -0.04112 102 2S 0.14588 0.05375 -0.34897 -0.37368 -0.40190 103 2PX 0.30627 0.14938 0.03781 -0.07193 -0.20325 104 2PY -0.76164 -0.27941 -0.03565 -0.07039 0.07058 105 2PZ -0.04762 -0.25662 0.28271 0.24402 0.00510 106 3S 0.91336 0.28588 1.28085 0.44260 -0.45734 107 3PX -0.80762 -0.44038 -0.27458 0.16077 0.13263 108 3PY 1.38360 0.34576 -0.13989 1.10080 2.22438 109 3PZ 0.03988 0.44435 -0.58641 -0.82051 0.57982 110 4XX 0.02286 0.00551 -0.02949 -0.04727 -0.04249 111 4YY -0.06224 -0.03652 0.03412 -0.01917 -0.17388 112 4ZZ 0.03106 0.01208 -0.02117 -0.00561 0.03260 113 4XY 0.08710 0.02126 -0.02789 0.01668 0.07950 114 4XZ 0.03434 0.00826 0.00517 -0.01631 -0.01122 115 4YZ -0.01638 -0.02229 0.00017 -0.02206 -0.05957 116 13 O 1S 0.02389 0.01136 0.00417 -0.01464 -0.04122 117 2S -0.10077 -0.02884 0.04453 0.06731 0.21639 118 2PX 0.16925 0.06546 -0.07325 0.01716 0.18493 119 2PY -0.25471 -0.09277 0.06471 -0.03131 -0.36047 120 2PZ -0.00869 -0.08728 0.09588 0.18195 -0.05719 121 3S 0.49350 0.15242 -0.41674 0.29316 1.16128 122 3PX 0.05574 0.04746 0.16031 -0.20528 -0.74509 123 3PY -0.11181 -0.05015 -0.16135 0.11969 0.93219 124 3PZ -0.01430 -0.02464 -0.00712 0.06776 0.17634 125 4XX -0.00406 -0.00101 -0.00272 0.02242 0.10528 126 4YY 0.08052 0.04321 -0.03006 0.01047 0.12236 127 4ZZ -0.04170 -0.01212 0.04966 0.01697 0.03176 128 4XY -0.08474 -0.04229 0.01611 0.00994 -0.02020 129 4XZ -0.02571 0.01482 0.01340 -0.01679 -0.00928 130 4YZ 0.03748 0.01654 0.00750 0.00526 0.01951 131 14 N 1S -0.01538 -0.01186 -0.02473 -0.00430 0.01057 132 2S 0.03092 0.02219 0.16357 -0.05026 -0.17247 133 2PX -0.15222 -0.02058 -0.09291 -0.08748 0.00000 134 2PY -0.09477 0.11803 0.18305 0.14761 0.25274 135 2PZ 0.11922 -0.39119 -0.47692 -0.28873 0.11453 136 3S -0.44963 -0.05055 -0.11015 -0.36902 -0.77408 137 3PX 0.42708 0.05851 0.18928 0.43809 0.44574 138 3PY 0.18680 -0.16870 -0.05989 -0.04485 -0.25517 139 3PZ -0.01897 0.36893 0.81755 0.63444 -0.19820 140 4XX -0.05882 -0.02264 0.00080 -0.02813 -0.07053 141 4YY -0.01752 -0.00002 -0.00916 -0.06102 -0.02203 142 4ZZ 0.03707 0.02221 0.06402 0.05171 0.02392 143 4XY -0.02926 -0.01607 0.04132 0.00830 -0.04828 144 4XZ -0.01645 0.02167 0.03917 -0.01715 -0.03422 145 4YZ -0.03124 -0.00685 -0.03246 0.01186 0.01647 146 15 H 1S -0.11878 -0.03717 -0.17030 -0.09659 -0.09672 147 2S 0.05677 0.02523 -0.02779 -0.21645 -0.11381 148 16 H 1S -0.13796 -0.06873 -0.33918 -0.05104 0.21522 149 2S -0.01886 0.02035 0.14929 0.02231 0.04534 71 72 73 74 75 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.81747 0.83211 0.83525 0.85108 0.87259 1 1 C 1S -0.01372 -0.00427 -0.00248 0.00471 0.00270 2 2S -0.10526 0.07964 0.01606 0.16670 0.17762 3 2PX -0.34000 0.02472 -0.11992 0.01144 0.28936 4 2PY 0.02630 -0.02810 0.16457 0.08148 -0.14917 5 2PZ 0.09600 0.02611 0.09275 0.06464 0.06629 6 3S -1.17962 -1.11919 -0.61835 -0.57269 0.47429 7 3PX 3.56708 -0.36895 1.36234 0.01660 -2.01197 8 3PY -0.53595 0.30962 -1.09491 -0.74075 1.18914 9 3PZ -0.25673 -0.07783 -0.22883 -0.15566 -0.22116 10 4XX -0.08319 0.00206 -0.02474 0.02172 -0.00287 11 4YY -0.02440 -0.00898 -0.00403 0.00392 0.04772 12 4ZZ 0.03336 0.00652 0.01087 -0.00300 -0.01248 13 4XY 0.01106 0.00594 -0.07092 -0.01420 -0.01542 14 4XZ 0.00473 0.00140 0.02511 0.01590 0.01430 15 4YZ 0.00869 -0.00212 -0.00142 -0.00421 -0.02347 16 2 C 1S -0.02605 0.01463 0.02028 0.01541 0.00695 17 2S 0.06123 -0.01706 -0.00639 -0.19537 0.27736 18 2PX 0.53175 -0.07647 -0.06758 -0.17334 0.06918 19 2PY 0.59176 -0.00633 -0.27615 -0.25931 -0.21277 20 2PZ -0.11356 -0.00757 0.01762 0.01546 0.07012 21 3S 2.88274 0.57732 0.82285 0.76511 -1.78684 22 3PX -2.75596 0.01021 0.53880 0.73402 -0.17622 23 3PY -3.14855 -0.37487 0.38284 0.12195 1.53778 24 3PZ 0.56877 0.07987 0.07832 0.08479 -0.22227 25 4XX 0.07558 0.03203 -0.02838 -0.02630 0.01104 26 4YY -0.00421 0.02241 0.07459 0.07246 0.00529 27 4ZZ 0.00993 -0.03118 -0.03307 -0.05120 -0.00178 28 4XY -0.04569 0.05851 0.00485 0.07792 0.03080 29 4XZ 0.00630 -0.00892 -0.00122 -0.01153 -0.00529 30 4YZ 0.00738 -0.00663 -0.00236 -0.00879 0.01091 31 3 C 1S 0.01689 0.01039 -0.02472 0.02169 -0.00028 32 2S 0.10825 -0.03257 0.05745 -0.35644 0.03072 33 2PX 0.33784 0.17200 -0.16584 0.08859 -0.02241 34 2PY -0.41287 -0.40912 0.26674 -0.50954 0.13773 35 2PZ 0.05054 0.04958 -0.02280 0.07226 -0.03739 36 3S -2.76564 -1.44617 -0.22382 0.43199 0.39433 37 3PX -2.11607 -0.66636 0.57292 0.25601 0.14288 38 3PY 2.23916 2.37022 -0.75355 1.63881 -0.91681 39 3PZ -0.29113 -0.28080 0.01470 -0.26419 0.15602 40 4XX -0.08583 0.01384 0.01582 -0.03754 0.00831 41 4YY 0.03444 -0.07424 -0.03788 0.02958 0.01967 42 4ZZ 0.00799 0.00494 0.02712 -0.04429 -0.00651 43 4XY -0.00530 -0.03754 0.01741 -0.09595 -0.02173 44 4XZ 0.00174 0.00559 0.00037 0.01392 0.00309 45 4YZ -0.00164 0.01204 0.01552 -0.00365 0.00404 46 4 C 1S 0.01385 -0.03793 0.00455 0.00022 -0.00320 47 2S -0.00812 0.06260 -0.03163 -0.09475 -0.14568 48 2PX -0.06685 -0.90581 -0.03675 -0.00608 0.05044 49 2PY 0.01865 0.01333 -0.05460 -0.13319 0.03294 50 2PZ -0.02259 0.01372 -0.01974 -0.00354 -0.00346 51 3S 1.29243 2.14935 0.63180 0.38020 -0.36759 52 3PX 1.32408 3.94938 0.55869 0.02290 -0.56398 53 3PY 0.00873 -0.04133 0.05281 1.05219 -0.22446 54 3PZ 0.04756 -0.07369 0.05754 -0.05365 0.00843 55 4XX 0.10031 -0.05979 0.03160 -0.01100 -0.02294 56 4YY -0.01515 0.09717 -0.00316 -0.00162 -0.02061 57 4ZZ -0.03659 0.02719 -0.01325 0.00024 0.00712 58 4XY 0.02447 0.00314 -0.05281 0.05135 -0.00737 59 4XZ -0.00804 0.00013 -0.00206 -0.00986 -0.00402 60 4YZ -0.00261 -0.00978 -0.00130 -0.00160 0.00250 61 5 C 1S -0.00453 0.01185 0.02787 -0.02647 0.00076 62 2S 0.07268 -0.01760 -0.05972 0.20771 -0.12610 63 2PX 0.14153 0.18687 0.34894 -0.19223 -0.13518 64 2PY 0.07354 0.40554 0.47672 -0.43220 -0.03249 65 2PZ 0.01261 -0.06018 -0.05283 0.05029 -0.02284 66 3S -1.86760 -1.54668 -1.36720 0.08783 1.01283 67 3PX -1.12945 -0.91144 -1.75573 0.28791 0.74705 68 3PY -0.81710 -2.33056 -2.03014 1.30398 0.39716 69 3PZ 0.01625 0.28810 0.19124 -0.18337 0.00748 70 4XX -0.03408 0.01055 -0.06217 0.03013 0.01494 71 4YY -0.00881 -0.07304 0.03538 -0.04879 -0.01052 72 4ZZ 0.02019 0.00684 -0.01649 0.04548 -0.00738 73 4XY -0.00510 0.03254 0.02268 -0.10360 0.02360 74 4XZ 0.00220 -0.00427 -0.00288 0.00992 -0.00731 75 4YZ 0.00117 0.00771 -0.01283 0.00946 -0.00668 76 6 C 1S -0.00651 0.01720 -0.03570 -0.01810 0.00698 77 2S -0.10136 -0.06295 0.02213 0.30969 0.06301 78 2PX 0.18437 -0.07070 0.30777 0.12090 -0.14149 79 2PY -0.27874 0.06022 -0.62171 -0.34909 0.24326 80 2PZ -0.02454 0.02328 0.02963 0.01351 0.01460 81 3S 1.97129 1.11612 0.98548 -1.07337 -0.58064 82 3PX -1.45991 -0.00423 -1.90391 -0.22697 1.09119 83 3PY 1.74875 0.38249 2.42930 0.54506 -1.02040 84 3PZ 0.02261 -0.06914 -0.06119 0.05138 0.03949 85 4XX 0.01648 0.03293 0.05582 0.01529 -0.00856 86 4YY 0.00534 0.03167 -0.06392 -0.04397 0.02186 87 4ZZ 0.00097 -0.03963 0.03613 0.04920 -0.01268 88 4XY 0.02384 -0.05646 0.02683 0.07860 -0.00523 89 4XZ -0.00232 0.00613 0.00176 -0.00356 0.00982 90 4YZ -0.00669 -0.00678 0.00055 0.00083 -0.00746 91 7 H 1S -0.29668 0.15636 0.26005 0.29454 0.11691 92 2S 2.26435 -0.18553 -0.74823 -0.86428 -0.57894 93 8 H 1S 0.21913 0.13827 -0.26117 0.33519 0.02526 94 2S -1.46416 -1.23934 0.86447 -1.33839 0.36922 95 9 H 1S 0.17478 -0.47193 0.06191 -0.00375 0.01082 96 2S 0.21614 2.45697 0.10410 -0.03648 -0.26122 97 10 H 1S -0.00484 0.13102 0.34420 -0.35726 0.00267 98 2S -0.38427 -1.25332 -1.64527 1.26474 0.20655 99 11 H 1S -0.08862 0.18563 -0.40800 -0.29395 0.14129 100 2S 1.08454 -0.28505 2.03415 0.92899 -0.86049 101 12 C 1S -0.01404 -0.00372 -0.00543 0.00684 -0.00419 102 2S 0.12549 -0.18994 -0.03325 0.03983 -0.49599 103 2PX -0.04853 0.04751 -0.06805 0.00040 0.12867 104 2PY -0.03140 0.05999 -0.08587 -0.17805 -0.08437 105 2PZ 0.01787 -0.03641 -0.00309 -0.01987 -0.07044 106 3S -2.19096 0.72453 -0.57646 0.36247 2.51181 107 3PX 0.99684 -0.48022 0.60853 0.22855 -0.72526 108 3PY 0.48225 -0.36745 1.01594 0.77122 -0.03176 109 3PZ 0.09322 0.09794 0.23106 0.15583 0.27390 110 4XX -0.08391 -0.00134 -0.02822 0.02263 -0.02984 111 4YY -0.01289 -0.01058 -0.00791 0.03321 0.04001 112 4ZZ 0.04508 -0.00784 0.01284 -0.01347 -0.01735 113 4XY 0.01572 -0.00608 -0.00278 -0.03775 -0.05637 114 4XZ 0.00014 -0.00190 -0.01620 -0.01743 -0.02612 115 4YZ 0.00037 -0.00053 0.00104 0.00906 0.01344 116 13 O 1S -0.00345 0.00105 -0.00886 0.00046 0.00975 117 2S 0.00928 0.03447 0.02775 -0.09302 -0.04889 118 2PX 0.03407 -0.01373 0.02361 -0.00693 -0.07111 119 2PY -0.07681 0.00369 0.02183 0.16033 0.09323 120 2PZ 0.02563 -0.01989 -0.00770 -0.02427 0.03361 121 3S 0.35423 -0.22738 0.41023 0.30702 -0.32267 122 3PX -0.19739 0.10318 -0.21365 -0.01993 0.20509 123 3PY 0.16316 0.01464 0.02798 -0.30031 -0.33366 124 3PZ 0.00884 -0.01208 0.02090 -0.00910 -0.14001 125 4XX 0.01854 0.00148 0.00104 -0.04349 -0.05962 126 4YY 0.02615 0.00181 0.02287 -0.03046 -0.02182 127 4ZZ -0.00533 0.02398 -0.00913 -0.04442 0.02008 128 4XY -0.02113 0.00535 -0.00437 0.00439 0.03079 129 4XZ 0.00061 0.00228 -0.00284 -0.00614 0.00097 130 4YZ 0.00558 -0.00682 -0.00105 -0.00163 -0.01801 131 14 N 1S 0.00754 0.00400 0.00958 0.00694 0.01847 132 2S 0.02040 -0.03563 -0.12415 -0.11541 -0.20119 133 2PX -0.24977 0.04270 -0.09869 0.01641 -0.64394 134 2PY 0.21715 -0.07345 0.02715 -0.10092 0.18723 135 2PZ 0.01645 0.07418 0.05347 0.00901 0.21498 136 3S -0.22337 0.15179 -0.36753 -0.28094 0.00446 137 3PX 0.34676 -0.09064 0.34224 0.10783 1.01048 138 3PY -0.26861 -0.01609 0.10869 0.27303 -0.27186 139 3PZ -0.03722 -0.19037 -0.05573 0.01062 -0.43195 140 4XX 0.05053 0.00092 0.00138 -0.00767 0.09638 141 4YY -0.01260 -0.00106 -0.05413 -0.05033 -0.12885 142 4ZZ -0.00393 -0.01349 -0.00420 -0.00869 -0.05958 143 4XY 0.01034 -0.01161 -0.01421 -0.02374 -0.03083 144 4XZ 0.00752 -0.01197 -0.00909 -0.01005 0.00637 145 4YZ -0.02041 0.00970 -0.00773 0.00032 -0.03350 146 15 H 1S 0.21381 0.05334 0.09985 0.07643 0.69106 147 2S -0.45732 0.04385 -0.33050 -0.12969 -1.27224 148 16 H 1S -0.10733 0.10515 0.02583 0.08454 -0.10237 149 2S 0.34074 -0.02795 0.09094 -0.11288 0.77503 76 77 78 79 80 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.89860 0.91146 0.93214 0.93808 0.98403 1 1 C 1S -0.00176 0.00116 -0.02046 -0.00473 -0.00172 2 2S 0.07901 -0.13092 -0.73294 -0.13674 -0.16401 3 2PX 0.03904 -0.02619 0.01632 0.04534 -0.03722 4 2PY -0.01906 -0.00587 0.12932 -0.00172 -0.54351 5 2PZ -0.00653 0.00144 0.00805 0.02531 0.09269 6 3S -0.28268 0.43882 3.03128 0.84662 0.48421 7 3PX -0.82453 1.53314 -0.45847 -0.55318 -0.13601 8 3PY -0.08051 -0.69491 -0.38418 -0.49044 3.82979 9 3PZ -0.00621 -0.05097 -0.00676 0.01765 -0.54155 10 4XX -0.03551 -0.00979 -0.11186 -0.02196 -0.01019 11 4YY 0.02536 -0.01500 -0.01047 0.01026 -0.01838 12 4ZZ 0.00476 0.00447 0.01996 -0.00218 0.00838 13 4XY 0.01240 -0.00523 0.02803 0.00889 -0.06066 14 4XZ -0.00781 -0.01175 0.00368 0.01244 0.02860 15 4YZ -0.01499 -0.00427 -0.01087 0.00287 -0.00828 16 2 C 1S -0.00546 -0.00340 -0.00326 0.00827 -0.00457 17 2S 0.19110 0.32753 -0.67370 0.43237 -0.16342 18 2PX -0.08295 0.11253 0.04584 -0.04096 0.34569 19 2PY -0.02440 0.21186 -0.29339 -0.00011 -0.33964 20 2PZ -0.11865 -0.17956 0.04007 0.05741 0.00299 21 3S -0.83962 -0.42008 1.79310 -1.91418 0.34011 22 3PX 0.41308 -0.10201 -0.67844 0.95501 -3.21082 23 3PY -0.21740 -1.22686 1.45576 -0.19422 2.35309 24 3PZ 0.26756 0.47791 -0.15290 -0.09024 -0.10932 25 4XX 0.00368 0.01325 -0.01481 0.01288 0.06815 26 4YY 0.01283 0.02012 -0.09207 0.05798 -0.07928 27 4ZZ 0.00060 0.02346 0.00108 -0.01250 -0.01767 28 4XY 0.00835 -0.02793 -0.00182 0.03888 0.03935 29 4XZ -0.01453 -0.01247 -0.00442 0.00429 -0.01203 30 4YZ -0.00173 -0.00029 0.02109 -0.00594 0.02532 31 3 C 1S 0.00524 -0.00139 0.00143 0.01157 0.01817 32 2S -0.31481 0.43460 -0.01330 0.59420 0.72313 33 2PX 0.04615 -0.28022 0.36583 -0.35351 0.31995 34 2PY -0.33531 0.25457 0.11873 -0.17648 0.06987 35 2PZ 0.08188 0.02588 -0.02429 0.00320 -0.00455 36 3S 0.70044 -1.44648 0.14932 -2.39375 -2.45722 37 3PX 0.39981 0.95262 -1.70975 2.67930 -2.69308 38 3PY 0.90484 0.03409 -1.12012 1.31603 -1.22653 39 3PZ -0.26356 -0.21265 0.16579 -0.12943 0.13182 40 4XX -0.01852 0.04868 -0.03549 0.05869 -0.00240 41 4YY 0.00480 -0.02089 0.05916 0.03623 0.12240 42 4ZZ -0.03310 0.03153 -0.01571 -0.01102 -0.02150 43 4XY -0.06148 0.03422 -0.00074 -0.08827 -0.01913 44 4XZ 0.01776 0.00859 0.00396 0.00228 0.00759 45 4YZ -0.00828 0.00045 -0.00463 -0.00078 -0.01422 46 4 C 1S 0.00553 -0.00418 0.01115 0.00270 0.00808 47 2S -0.55748 0.33686 0.65894 0.11723 0.32750 48 2PX 0.41614 -0.29608 0.01614 -0.00461 0.03890 49 2PY -0.10944 -0.15027 0.09622 -0.63687 0.02018 50 2PZ -0.00128 0.00835 -0.01029 0.07041 -0.01425 51 3S 1.39946 -0.69938 -2.87012 -0.71806 -1.24572 52 3PX -0.68957 0.48830 -0.12761 0.03477 -0.17209 53 3PY 0.70463 1.06695 -0.56539 4.46401 -1.21054 54 3PZ -0.01807 -0.04037 0.05127 -0.50629 0.18455 55 4XX 0.05093 -0.04410 0.10836 0.03176 0.05015 56 4YY -0.08422 0.05554 -0.01100 -0.01270 -0.00111 57 4ZZ -0.04300 0.03432 -0.00855 -0.00435 -0.00712 58 4XY 0.00880 0.02918 -0.02704 0.09698 0.01644 59 4XZ -0.00028 0.00295 -0.00330 -0.01410 -0.00733 60 4YZ -0.00213 -0.01115 -0.00329 0.00238 -0.00413 61 5 C 1S 0.00681 -0.00513 0.00995 -0.00792 -0.02034 62 2S -0.38244 0.16665 0.60165 -0.48964 -0.67874 63 2PX 0.22405 -0.03366 0.24606 0.49131 -0.02951 64 2PY 0.28163 -0.34128 -0.16238 -0.25015 0.07944 65 2PZ -0.03566 0.05624 -0.01050 0.00983 -0.00418 66 3S 0.93974 -0.34839 -2.30151 1.98047 2.57818 67 3PX -0.76741 -0.48891 -1.52732 -3.40771 1.52385 68 3PY -0.30642 0.93596 0.96468 2.10781 -0.79204 69 3PZ 0.05211 -0.14961 -0.00431 -0.12893 0.00864 70 4XX -0.04381 0.00707 -0.01669 -0.08121 -0.02911 71 4YY 0.02319 -0.00519 0.10229 0.01298 -0.06643 72 4ZZ -0.03487 0.02732 -0.00391 0.00126 0.00483 73 4XY 0.05511 -0.05724 0.02410 -0.06285 -0.03107 74 4XZ -0.00825 0.00595 -0.00904 0.00957 0.00455 75 4YZ -0.00290 0.01283 -0.01633 -0.00522 0.00740 76 6 C 1S -0.00087 -0.00175 -0.00385 -0.00486 -0.00464 77 2S -0.05743 -0.06497 -0.16049 -0.59396 -0.37469 78 2PX -0.02435 0.11033 0.38155 0.14382 -0.28155 79 2PY 0.18985 -0.07628 0.25092 0.19971 -0.17080 80 2PZ 0.01801 0.00482 0.00875 -0.02804 0.02065 81 3S 0.29142 0.43064 0.81417 2.26748 1.08172 82 3PX -0.21457 -0.65755 -2.16885 -1.68380 2.91935 83 3PY -0.52201 0.16541 -1.22598 -1.34432 1.46489 84 3PZ -0.00053 0.03052 0.09544 0.18917 -0.14536 85 4XX 0.00741 -0.00315 0.05193 0.00536 -0.08454 86 4YY 0.00459 -0.01144 -0.07361 -0.09455 0.01736 87 4ZZ -0.02149 0.01004 0.00098 0.00459 0.01456 88 4XY -0.01878 0.01771 -0.01472 0.01868 0.04375 89 4XZ 0.00281 -0.00284 0.01095 0.00018 -0.00074 90 4YZ 0.00720 0.01032 0.00956 0.00302 -0.00876 91 7 H 1S 0.01729 -0.13000 0.06944 0.06588 -0.11410 92 2S 0.22839 1.08505 -0.82652 -0.12520 -0.25206 93 8 H 1S 0.22922 -0.22635 0.08229 0.07450 0.07987 94 2S -0.82415 0.77813 -0.07914 0.24571 0.10150 95 9 H 1S 0.29522 -0.21677 0.06842 0.03563 0.03045 96 2S -1.06847 0.70009 0.18017 0.00011 0.04326 97 10 H 1S 0.24921 -0.19582 0.04956 -0.00799 -0.04347 98 2S -0.89407 0.69003 0.22444 -0.22872 -0.29024 99 11 H 1S 0.10411 -0.04358 -0.01232 0.00226 0.11788 100 2S -0.35804 0.32691 -0.06740 -0.47628 -0.26622 101 12 C 1S -0.00944 0.01030 -0.00143 0.00184 0.00638 102 2S -0.50392 -0.10263 -0.05230 0.07125 0.13944 103 2PX 0.02688 -0.06043 0.00602 0.08621 -0.09187 104 2PY 0.05309 -0.05376 0.11953 0.01668 -0.25129 105 2PZ -0.00805 0.00713 -0.07417 -0.03550 0.02126 106 3S 2.10125 0.20265 0.31956 -0.11837 0.06983 107 3PX -0.05826 1.68836 -0.08967 -0.51900 0.08060 108 3PY 0.06024 0.83421 -0.66585 -0.58649 0.52170 109 3PZ 0.02022 0.01250 0.20376 0.04524 0.12426 110 4XX -0.01106 -0.00859 -0.08091 -0.02223 0.03150 111 4YY -0.00905 0.03527 0.05897 0.02250 0.01100 112 4ZZ -0.01049 -0.00538 0.01446 0.00409 -0.00820 113 4XY 0.03005 0.04731 0.00376 -0.04288 0.01080 114 4XZ 0.00958 0.01853 0.00500 -0.00243 -0.03743 115 4YZ -0.01534 -0.00115 0.02827 0.01561 0.00560 116 13 O 1S 0.00299 0.00202 0.00515 0.00331 -0.00685 117 2S 0.17121 0.09215 0.06624 -0.02518 -0.02987 118 2PX 0.05314 0.06490 -0.19836 -0.17261 -0.00561 119 2PY -0.00818 0.00888 -0.04081 0.00738 0.18755 120 2PZ -0.01919 -0.00090 0.03816 0.11559 -0.11138 121 3S -0.63553 -0.26622 -0.46627 -0.11534 0.34410 122 3PX -0.00672 -0.27366 0.38756 0.33663 -0.11389 123 3PY -0.02205 -0.14627 0.01551 -0.07559 -0.28740 124 3PZ 0.00540 0.00124 -0.10980 -0.17076 0.11374 125 4XX 0.04014 0.02995 0.02293 -0.01809 -0.02510 126 4YY 0.01916 0.00910 -0.02978 -0.02291 0.01620 127 4ZZ 0.09917 0.04517 0.04707 -0.00891 -0.06048 128 4XY -0.00934 -0.02076 -0.02412 -0.00737 -0.00712 129 4XZ 0.00554 0.00653 0.00741 0.00589 -0.01304 130 4YZ -0.01224 0.00026 -0.02160 -0.00097 0.01395 131 14 N 1S 0.01848 0.02313 0.01496 -0.00652 0.00441 132 2S -0.23587 -0.36483 0.16140 0.15477 -0.12268 133 2PX 0.09089 -0.13018 -0.10150 0.12671 0.09526 134 2PY -0.42792 -0.43696 -0.20401 0.12610 -0.08723 135 2PZ -0.26113 -0.40926 0.08466 0.14173 0.00911 136 3S 0.16598 0.09846 -0.12116 -0.00593 -0.12090 137 3PX -0.09170 0.25228 0.10197 -0.34123 0.24520 138 3PY 0.96419 1.43118 0.20047 -0.45369 0.06912 139 3PZ 0.45548 0.86883 -0.30259 -0.32659 -0.04882 140 4XX -0.02851 -0.02167 0.06413 0.03416 -0.04869 141 4YY -0.03575 -0.06811 0.05779 0.02513 -0.05210 142 4ZZ -0.04152 -0.08039 -0.01790 0.01768 0.03739 143 4XY -0.06276 -0.06672 0.00824 0.02843 -0.01770 144 4XZ -0.01494 0.01254 -0.04681 0.00222 -0.05498 145 4YZ 0.03569 0.01843 0.04165 -0.02284 0.03181 146 15 H 1S 0.17188 0.30778 0.11131 -0.04622 -0.19438 147 2S -0.06546 -0.58262 -0.06442 0.28856 0.04124 148 16 H 1S 0.40354 0.29229 0.24314 -0.15679 0.25745 149 2S -1.09720 -1.33786 -0.03584 0.47665 -0.20313 81 82 83 84 85 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.99647 1.01069 1.06560 1.06642 1.09207 1 1 C 1S -0.00719 0.00936 -0.00184 -0.03216 0.00510 2 2S 0.04548 0.07487 -0.09437 -0.90983 -0.07231 3 2PX -0.10148 0.09416 0.07323 -0.01957 0.06015 4 2PY 0.04674 -0.17677 0.04287 -0.01102 0.26498 5 2PZ -0.09465 -0.08942 -0.04314 0.04000 -0.00871 6 3S -0.92567 0.17071 0.01375 1.74955 -0.49305 7 3PX 1.12446 -1.11746 -0.75341 -0.11626 -0.85963 8 3PY -0.44129 2.34034 -0.90271 -0.05669 -2.02128 9 3PZ 0.36532 0.28231 0.30331 -0.13485 0.09520 10 4XX 0.07070 -0.05579 -0.03501 -0.09917 -0.00908 11 4YY -0.08788 0.07506 0.00036 -0.06421 -0.02229 12 4ZZ 0.02407 -0.01080 0.01856 0.04271 0.01405 13 4XY -0.00684 0.00348 -0.02342 0.00103 0.09316 14 4XZ -0.06229 -0.07565 -0.00345 0.02772 0.02140 15 4YZ 0.01213 -0.01579 -0.02608 -0.01433 -0.01794 16 2 C 1S -0.00643 0.00887 0.01076 0.01354 -0.02079 17 2S -0.60764 0.04054 0.54110 0.27892 -0.61590 18 2PX -0.37633 0.02042 0.12738 0.01932 0.11807 19 2PY 0.03941 -0.06580 0.07035 0.01399 0.34788 20 2PZ -0.02052 0.03646 -0.05919 -0.01699 -0.08076 21 3S 1.03970 -1.14947 -1.23839 -1.44788 1.01165 22 3PX 1.69799 -0.96603 0.26366 0.04825 0.48012 23 3PY -0.89640 1.59854 -0.64081 -0.17161 -1.76807 24 3PZ -0.00052 -0.41212 0.12390 0.11156 0.33736 25 4XX -0.06591 0.03432 0.01491 0.04627 -0.07545 26 4YY -0.05208 -0.03819 0.06313 -0.01563 -0.03965 27 4ZZ 0.01820 -0.00346 -0.00183 0.00764 0.04624 28 4XY 0.00084 0.01708 -0.00041 0.05051 -0.00375 29 4XZ -0.00793 -0.00005 -0.02171 -0.02496 -0.02404 30 4YZ -0.02201 -0.03927 -0.01642 0.02635 0.02739 31 3 C 1S -0.00134 0.01819 -0.01532 0.01991 0.00952 32 2S 0.05209 0.41317 -0.40312 0.65854 0.12044 33 2PX -0.02495 -0.03254 -0.00695 -0.10422 -0.15483 34 2PY -0.18688 0.09397 -0.02536 -0.11695 0.21598 35 2PZ 0.03840 -0.01149 0.02083 0.01357 -0.01445 36 3S 0.34746 -1.77342 1.62945 -1.74791 -1.67032 37 3PX 1.12669 -0.22484 0.18946 1.15657 1.78183 38 3PY 0.80668 -0.52175 0.32500 0.87165 0.19311 39 3PZ -0.11201 0.16682 -0.08930 -0.14738 -0.12776 40 4XX 0.02357 0.02979 -0.01379 0.06904 -0.05476 41 4YY -0.00926 0.05011 -0.05047 0.01644 0.03835 42 4ZZ -0.00252 -0.01300 0.00897 -0.00219 0.03190 43 4XY 0.00551 -0.05806 0.03654 -0.03214 -0.02621 44 4XZ 0.00002 -0.00376 0.01341 0.01847 0.02768 45 4YZ -0.01215 -0.02292 -0.00021 0.00674 -0.00387 46 4 C 1S -0.00052 0.00232 0.00024 -0.03901 0.00118 47 2S 0.13487 -0.07454 0.02920 -1.01700 0.07305 48 2PX 0.13281 -0.10765 0.03160 0.17034 0.05965 49 2PY -0.15130 -0.13404 0.10697 -0.01705 -0.06628 50 2PZ 0.02669 0.04307 -0.00584 -0.00242 -0.00077 51 3S 0.26748 -0.23913 -0.04586 4.82610 0.04511 52 3PX -0.29491 0.30156 -0.15824 -0.39580 -0.21600 53 3PY 1.09737 0.61894 -0.49229 -0.07909 2.35102 54 3PZ -0.15284 -0.18730 0.04125 0.01889 -0.21012 55 4XX -0.01317 0.02003 0.00095 -0.17242 -0.00245 56 4YY 0.02155 -0.01543 0.00462 0.03425 0.01489 57 4ZZ 0.00509 -0.00820 -0.00221 0.01127 -0.00524 58 4XY 0.02788 0.01734 -0.02326 0.01503 -0.00377 59 4XZ 0.00816 0.01398 0.01159 -0.00334 -0.00029 60 4YZ -0.00525 0.00206 -0.01399 -0.01462 -0.01015 61 5 C 1S -0.01572 -0.00281 0.01826 0.00856 -0.01001 62 2S -0.36051 -0.19704 0.50803 0.30506 -0.02347 63 2PX 0.14755 -0.05984 0.05469 -0.15856 0.25193 64 2PY 0.09370 -0.10795 -0.03842 0.12839 0.24956 65 2PZ -0.00918 -0.00372 -0.00714 -0.02091 -0.02718 66 3S 1.72498 0.17452 -1.56167 -0.63146 2.13479 67 3PX -0.27337 -0.53817 -0.15978 1.74871 -1.56485 68 3PY -0.13970 0.11780 0.40899 -1.21098 0.06744 69 3PZ 0.05949 0.11746 0.00967 0.11024 -0.00058 70 4XX -0.02854 -0.03362 0.02591 0.06254 0.05972 71 4YY -0.02502 -0.02057 0.06682 -0.03099 -0.01731 72 4ZZ 0.00259 0.01114 -0.01877 0.00837 -0.04145 73 4XY -0.04746 -0.02427 0.03875 0.01490 -0.05004 74 4XZ 0.00329 0.00051 -0.01262 -0.01229 0.00040 75 4YZ 0.01779 0.01934 0.00383 0.00207 -0.00156 76 6 C 1S -0.00813 0.00266 -0.00715 0.02025 0.02132 77 2S -0.24594 0.56625 -0.52229 0.53019 0.57275 78 2PX -0.07073 0.30951 -0.06746 -0.01398 -0.03970 79 2PY 0.00278 -0.11382 0.11880 -0.15786 0.31114 80 2PZ 0.01590 0.05168 0.02899 0.04233 -0.03198 81 3S 0.55451 0.09164 0.73695 -2.75994 -1.51020 82 3PX 0.49531 -0.64835 -0.20577 0.47672 -0.05795 83 3PY 0.59633 0.52400 -1.06688 0.76381 -1.76607 84 3PZ -0.20794 -0.28135 -0.02036 -0.10110 0.21616 85 4XX -0.04673 0.06383 -0.00194 0.02562 0.07568 86 4YY 0.00364 0.06179 -0.07738 0.01334 0.02363 87 4ZZ 0.00661 -0.01466 0.00235 0.02502 -0.03800 88 4XY -0.00586 0.04580 -0.00729 -0.05752 -0.01488 89 4XZ -0.00144 -0.01032 0.00447 0.02016 0.00150 90 4YZ 0.03640 0.04023 0.03715 -0.00351 -0.01861 91 7 H 1S 0.01136 -0.07523 0.10797 0.07950 0.12521 92 2S -0.32032 -0.42410 0.48188 0.27127 0.60378 93 8 H 1S 0.04581 0.11531 -0.17177 0.07085 0.25940 94 2S -0.15626 0.32892 -0.25161 0.20330 0.51059 95 9 H 1S -0.05273 0.05038 -0.03676 -0.39244 -0.07199 96 2S -0.12059 0.11422 -0.05800 -0.68592 -0.10328 97 10 H 1S -0.05701 -0.12979 0.14306 0.03060 -0.32634 98 2S -0.34655 -0.01345 0.27823 0.09969 -0.58208 99 11 H 1S 0.07752 -0.07230 -0.07867 0.15279 -0.12895 100 2S 0.00023 0.67177 -0.64874 0.68770 -0.63993 101 12 C 1S 0.01762 -0.03219 -0.00004 0.00736 -0.00105 102 2S 0.61805 -0.59678 -0.11566 0.10592 -0.11651 103 2PX -0.33734 0.19405 0.06265 0.00438 -0.03190 104 2PY 0.06987 0.12720 -0.12185 0.00045 -0.05265 105 2PZ 0.07732 0.09907 0.16080 -0.01659 0.00626 106 3S -1.48559 1.41380 0.88516 -0.32918 0.91346 107 3PX 1.27800 -1.49787 -0.42060 -0.13708 -0.46506 108 3PY 0.15812 -1.84129 0.84728 0.39387 1.12700 109 3PZ -0.38972 -0.56905 -0.65499 0.19480 0.08358 110 4XX 0.06700 -0.06097 -0.03407 -0.07313 0.02049 111 4YY 0.06138 -0.11686 0.03539 0.05810 0.00661 112 4ZZ -0.03240 0.05577 0.00833 0.01326 -0.00995 113 4XY 0.06966 0.03394 -0.02737 0.03504 -0.07927 114 4XZ 0.04541 0.04915 -0.04956 -0.02416 -0.06494 115 4YZ 0.01029 -0.00926 0.02431 0.02645 -0.01115 116 13 O 1S -0.00189 0.01766 -0.00329 -0.00588 -0.00763 117 2S -0.11602 0.26645 0.04266 0.01783 -0.03141 118 2PX -0.05230 0.22419 -0.25918 -0.27241 0.18508 119 2PY -0.15752 -0.12217 0.24029 -0.06161 0.34721 120 2PZ -0.36715 -0.47844 -0.62440 0.01885 -0.05647 121 3S 0.26093 -1.26153 0.14682 0.29225 0.48411 122 3PX -0.12608 0.06188 0.36062 0.37270 -0.27236 123 3PY 0.20529 0.24394 -0.41322 0.17728 -0.47558 124 3PZ 0.51145 0.62864 0.94801 -0.01637 0.10126 125 4XX 0.01884 0.05607 0.00840 0.04173 -0.03478 126 4YY -0.03071 0.10090 0.00215 -0.02016 -0.00161 127 4ZZ -0.06010 0.17695 -0.02586 -0.03104 -0.04253 128 4XY 0.00943 -0.00318 -0.02219 -0.02458 0.02871 129 4XZ -0.00040 0.01469 0.01168 -0.00875 -0.00343 130 4YZ 0.00625 -0.03127 -0.02998 -0.00722 -0.00280 131 14 N 1S -0.00214 -0.00617 0.00393 0.01492 -0.00117 132 2S -0.11153 0.31891 0.01266 0.25280 -0.02481 133 2PX -0.49356 0.00089 0.13548 -0.09583 -0.08199 134 2PY 0.03637 -0.00026 0.07876 -0.00674 0.09152 135 2PZ -0.13636 0.12811 -0.02784 0.02324 0.00795 136 3S 0.46670 0.21378 -0.46431 -0.63721 -0.44814 137 3PX 0.84531 -0.26949 -0.01031 0.52567 0.59469 138 3PY 0.29172 -0.55830 -0.09954 -0.06686 -0.30177 139 3PZ 0.46721 -0.35632 0.23059 -0.12776 -0.06246 140 4XX 0.00060 0.04740 -0.00719 0.04670 -0.07444 141 4YY 0.02230 0.07442 -0.05273 0.06647 -0.04452 142 4ZZ -0.08183 0.04106 0.06372 0.02846 0.09246 143 4XY 0.00538 0.02633 -0.00153 0.01800 -0.00479 144 4XZ 0.06837 -0.00531 0.04017 -0.05300 -0.05766 145 4YZ 0.00784 -0.01210 0.00865 0.05999 0.06339 146 15 H 1S 0.06354 -0.03407 -0.02008 -0.11257 -0.18799 147 2S -0.87337 0.38182 0.09052 -0.07593 -0.05172 148 16 H 1S -0.16066 -0.05380 0.00853 0.18891 0.29151 149 2S -0.07893 0.53957 0.05383 0.11984 -0.00096 86 87 88 89 90 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.14520 1.17438 1.19073 1.23282 1.25034 1 1 C 1S 0.00457 -0.01901 -0.01660 0.01530 0.01474 2 2S 0.38215 -0.02876 -0.39261 0.60276 0.25773 3 2PX -0.53762 -0.09473 -0.04508 0.36717 0.02067 4 2PY 0.13475 -0.12946 -0.16334 0.31497 -0.35802 5 2PZ 0.01047 -0.01530 0.02553 -0.04105 0.03052 6 3S -0.18678 3.03633 1.62060 -1.52679 -1.30849 7 3PX 1.76170 -0.40275 1.70481 -1.96029 -0.33350 8 3PY -0.91789 1.24411 3.30566 -1.91733 4.37215 9 3PZ 0.00819 -0.00266 -0.30684 0.26121 -0.40583 10 4XX -0.01205 0.02132 -0.00165 0.04305 0.02713 11 4YY 0.07215 0.05026 0.01531 0.01945 -0.04590 12 4ZZ -0.02496 -0.04017 -0.03589 -0.00096 0.03747 13 4XY 0.01332 -0.00605 -0.01439 -0.01858 -0.00854 14 4XZ 0.05048 -0.07444 -0.09540 0.13371 -0.12144 15 4YZ -0.05697 0.07461 0.17320 -0.03927 -0.25077 16 2 C 1S -0.01458 0.00609 0.01022 -0.02254 0.01798 17 2S -0.23859 -0.12946 0.06713 -0.64065 0.12721 18 2PX -0.10455 0.04490 0.25258 0.27068 0.07178 19 2PY -0.08111 -0.04039 0.01947 0.04818 0.11072 20 2PZ -0.00632 0.02911 0.01003 0.01588 -0.01141 21 3S 2.29928 -1.00574 -1.45600 2.27720 -2.96305 22 3PX -0.50348 -0.53007 -2.87221 0.48804 -1.40100 23 3PY 0.40176 1.84530 0.56667 0.45113 0.83936 24 3PZ 0.02522 -0.33979 -0.11843 -0.09637 -0.12044 25 4XX -0.02270 -0.00428 -0.03542 -0.05248 -0.01730 26 4YY 0.01382 -0.05543 0.03988 0.00163 0.03178 27 4ZZ -0.00873 0.01795 0.01622 -0.01233 -0.00687 28 4XY -0.08500 0.01511 0.10133 -0.06116 0.05580 29 4XZ -0.01549 0.05421 0.09405 0.02219 -0.22357 30 4YZ 0.04670 -0.06136 -0.14842 0.08778 0.06415 31 3 C 1S 0.00786 0.00904 0.00008 0.01021 -0.00555 32 2S 0.04785 0.43355 -0.21720 0.41388 -0.22733 33 2PX -0.13890 0.00370 -0.05362 0.09772 -0.05055 34 2PY 0.21192 -0.02170 0.23792 0.02593 0.09652 35 2PZ -0.02126 -0.00229 -0.03553 -0.00950 -0.01529 36 3S -1.67945 -1.05170 -1.47729 -0.57373 0.23242 37 3PX -0.44844 0.25016 -0.44838 0.17366 0.17928 38 3PY -1.08407 -1.20723 -0.88654 -1.06583 -0.76968 39 3PZ 0.11229 0.19972 0.17300 0.14682 0.11666 40 4XX -0.02418 0.03480 -0.07546 -0.02955 -0.00862 41 4YY -0.00412 0.04239 0.01685 0.11620 0.02592 42 4ZZ 0.03493 -0.01496 0.03572 -0.03697 -0.02602 43 4XY -0.05546 -0.07561 -0.05938 -0.00663 -0.00308 44 4XZ 0.03481 -0.04817 -0.09208 0.00014 0.21429 45 4YZ 0.02228 -0.04330 -0.06481 0.01026 0.09481 46 4 C 1S -0.00529 -0.01644 -0.00224 0.00643 0.00134 47 2S -0.41977 -0.71374 0.04605 0.06825 0.01034 48 2PX -0.38131 -0.13660 0.03782 0.10596 0.03460 49 2PY 0.00159 0.01765 0.02429 -0.04337 0.03001 50 2PZ 0.00442 0.00540 0.00060 0.00336 -0.00008 51 3S -0.58260 0.71115 0.24071 -0.29706 0.07020 52 3PX 1.27962 -0.68170 0.30421 -1.47807 -0.42145 53 3PY 0.26097 -0.05718 -0.06068 0.10480 -0.25589 54 3PZ -0.04790 -0.01331 -0.02983 0.00679 0.00139 55 4XX 0.00690 -0.07225 0.00843 -0.02364 -0.01380 56 4YY -0.10376 -0.03024 0.02567 0.03710 -0.02969 57 4ZZ 0.05871 0.01233 -0.02596 -0.02053 0.04130 58 4XY 0.00374 -0.00898 -0.03493 0.01490 -0.04950 59 4XZ -0.00499 0.01877 0.02174 -0.01945 0.01600 60 4YZ -0.00456 0.06040 0.10153 -0.01693 -0.24071 61 5 C 1S -0.00632 0.01909 -0.00022 -0.00461 0.00668 62 2S -0.24317 0.75109 0.08835 0.01536 0.34204 63 2PX -0.12089 0.06099 0.01502 0.00055 0.06009 64 2PY -0.06215 -0.00999 0.22814 0.14599 0.14008 65 2PZ 0.00001 0.01268 -0.01486 -0.02890 -0.01513 66 3S 0.30979 -2.09612 0.43423 1.47724 0.05298 67 3PX -0.27981 0.00552 -0.17858 0.75741 0.20631 68 3PY 0.69570 1.38122 -1.48007 -0.14941 -0.67940 69 3PZ -0.03403 -0.16557 0.13156 0.04115 0.09263 70 4XX 0.02768 0.02745 0.04428 0.04303 0.00417 71 4YY -0.07233 0.08792 -0.05080 0.00515 0.04516 72 4ZZ 0.02429 -0.02296 -0.00542 -0.03589 -0.02597 73 4XY 0.02796 0.08154 -0.04646 -0.02156 -0.06238 74 4XZ -0.03043 0.03779 0.09493 -0.01676 -0.21427 75 4YZ 0.01214 -0.02523 -0.03339 -0.01969 0.13285 76 6 C 1S 0.00522 -0.01253 -0.00717 0.00868 -0.02517 77 2S 0.25209 -0.50469 0.14727 0.00401 -0.39740 78 2PX -0.29349 0.13615 -0.17228 -0.04429 -0.04506 79 2PY 0.13399 0.11309 0.14102 -0.13882 0.01910 80 2PZ 0.02131 -0.05588 -0.03466 0.04870 0.00316 81 3S -0.10766 1.69438 1.89563 -2.29441 3.41375 82 3PX 0.11540 -0.27170 1.33083 0.62650 2.02681 83 3PY -0.76620 -1.72074 1.25376 -0.15846 1.02971 84 3PZ 0.03530 0.21200 -0.10730 -0.05210 -0.18416 85 4XX 0.01082 -0.01637 0.04294 0.01379 0.00936 86 4YY 0.01149 -0.05338 -0.02199 -0.05683 -0.01808 87 4ZZ -0.00577 0.00165 -0.00422 0.01719 -0.02581 88 4XY 0.05858 0.03102 0.02196 -0.03773 0.11927 89 4XZ 0.02740 -0.05754 -0.10691 0.02625 0.21413 90 4YZ -0.01047 0.00871 -0.03016 -0.03113 0.16650 91 7 H 1S -0.27101 -0.22192 0.46444 -0.29497 0.18005 92 2S -0.14095 -0.54327 0.21700 -0.57486 0.18433 93 8 H 1S 0.31057 0.42353 0.19059 0.31955 0.13177 94 2S 0.52068 0.51577 0.31666 0.47701 0.21891 95 9 H 1S 0.31012 -0.30484 0.07851 -0.36715 -0.11211 96 2S 0.58042 -0.40494 0.06363 -0.54250 -0.15973 97 10 H 1S 0.10440 0.50735 -0.31851 -0.03036 -0.05411 98 2S 0.15276 0.67502 -0.54994 -0.09582 -0.11856 99 11 H 1S -0.26199 -0.36254 -0.03181 -0.03480 -0.32068 100 2S -0.12257 -0.92558 0.10692 0.16721 -0.22874 101 12 C 1S 0.00416 0.00725 0.01011 -0.02127 -0.00497 102 2S 0.00673 0.35251 0.32379 -0.21594 0.04013 103 2PX 0.11642 -0.17090 0.07167 -0.04830 -0.03526 104 2PY -0.03257 0.01040 -0.12968 -0.04236 -0.13915 105 2PZ 0.02050 -0.00822 0.00823 0.04818 -0.03237 106 3S -1.16688 -1.22467 -2.69681 2.36393 0.82527 107 3PX -0.11279 0.72658 0.58154 0.03515 -0.38211 108 3PY 0.79284 -0.75983 -1.23945 0.81627 -1.02262 109 3PZ 0.01637 -0.09783 -0.17455 -0.20376 0.14264 110 4XX -0.08804 0.06115 -0.02200 0.02068 0.02223 111 4YY 0.08078 -0.03841 -0.03577 0.01370 0.01424 112 4ZZ -0.01816 0.00067 0.03370 -0.01298 -0.02719 113 4XY 0.06080 -0.04183 0.00084 0.03336 -0.02807 114 4XZ -0.06061 0.08646 0.15226 -0.13416 0.12724 115 4YZ -0.00384 0.03046 0.08888 -0.08417 -0.08105 116 13 O 1S -0.01423 0.00208 0.00478 0.00567 0.01658 117 2S -0.14402 -0.08120 -0.06325 0.05989 0.15724 118 2PX -0.32433 0.28147 -0.14341 -0.17818 -0.01543 119 2PY -0.09430 0.10899 -0.29388 -0.15893 -0.18724 120 2PZ -0.05847 -0.01998 -0.04917 -0.04066 0.07656 121 3S 0.88691 -0.10226 -0.07487 -0.27118 -0.83247 122 3PX 0.43549 -0.50347 0.20986 0.24666 0.17055 123 3PY 0.32493 -0.22582 0.42840 0.08771 0.12075 124 3PZ 0.16042 -0.00523 0.05913 0.10196 -0.28802 125 4XX 0.04155 -0.05413 0.03767 0.01333 0.02467 126 4YY -0.07435 0.01583 0.00446 -0.01389 0.04206 127 4ZZ -0.11185 -0.01857 -0.04829 0.06363 0.10232 128 4XY -0.02381 0.02045 -0.04005 -0.02052 -0.00540 129 4XZ -0.02402 0.03444 0.02767 -0.05192 -0.03895 130 4YZ -0.00961 0.03015 0.03417 -0.05850 0.06925 131 14 N 1S 0.00378 -0.01940 -0.02048 0.01443 0.00627 132 2S -0.05581 -0.31913 -0.40421 0.12393 0.24070 133 2PX -0.04261 -0.00320 0.17524 0.29259 -0.02576 134 2PY -0.02121 0.00056 -0.11529 -0.08061 -0.04354 135 2PZ -0.03842 0.01779 0.01247 -0.02997 0.01617 136 3S 0.04893 1.10841 1.67390 -1.12571 -0.21028 137 3PX 0.45886 -0.34211 -0.88432 -0.96148 0.07288 138 3PY 0.03524 -0.11918 -0.02855 0.82211 -0.10011 139 3PZ 0.12827 -0.05672 -0.07011 0.37113 -0.17342 140 4XX -0.00659 -0.05303 0.00279 0.05841 0.06645 141 4YY -0.01569 -0.03288 -0.01820 -0.04242 0.05218 142 4ZZ 0.00652 -0.07224 -0.15760 0.03818 -0.00181 143 4XY 0.02626 -0.00447 -0.00992 -0.04434 -0.01738 144 4XZ -0.01040 -0.00275 -0.00670 0.19510 -0.00041 145 4YZ 0.07015 -0.07793 -0.15103 -0.01746 -0.02733 146 15 H 1S -0.10245 -0.00652 0.11622 0.39886 -0.04869 147 2S -0.22430 -0.06578 0.03434 0.39188 0.08414 148 16 H 1S 0.09184 -0.10047 -0.26837 -0.27579 -0.00678 149 2S -0.13854 -0.04591 -0.04093 -0.23043 0.27292 91 92 93 94 95 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.29411 1.33136 1.39424 1.41870 1.42728 1 1 C 1S -0.03794 -0.03935 0.01170 0.03533 0.01080 2 2S -0.65553 -0.56978 0.13215 0.67283 0.16262 3 2PX -0.07393 -0.18304 -0.08312 -0.36691 -0.05894 4 2PY 0.36209 -0.04667 -0.22882 0.11449 0.09574 5 2PZ -0.04862 -0.00868 0.00722 0.01811 -0.08768 6 3S 4.09806 4.29026 -1.06335 -3.24013 -1.06204 7 3PX 1.71346 2.77521 1.24487 3.69957 0.12544 8 3PY -3.67180 0.02618 1.83917 -1.57400 -0.19162 9 3PZ 0.40928 -0.06301 -0.02619 -0.00726 0.16775 10 4XX -0.02001 -0.02662 0.04698 0.01984 0.00767 11 4YY -0.04073 -0.04880 0.03187 -0.01853 -0.01788 12 4ZZ 0.02961 0.05111 -0.07084 0.01625 0.01299 13 4XY -0.02799 -0.01260 0.05358 -0.02052 -0.02568 14 4XZ -0.08237 0.21099 0.29190 -0.05186 -0.10072 15 4YZ -0.10374 -0.00485 0.07480 0.00202 -0.04100 16 2 C 1S -0.01687 0.00759 -0.00526 -0.01978 0.00944 17 2S -0.11830 0.20435 -0.24385 -0.31586 0.22345 18 2PX 0.07706 -0.03798 0.07858 0.12856 -0.00058 19 2PY -0.19200 -0.09546 0.13529 -0.07591 -0.07592 20 2PZ 0.04685 0.04877 -0.00293 -0.02808 0.04047 21 3S 2.93554 -0.00388 0.05591 2.33196 -0.96351 22 3PX 0.03880 -1.13695 -1.54948 0.16892 0.98627 23 3PY -0.15654 0.10873 -1.18018 -1.69486 0.69903 24 3PZ -0.10601 -0.00775 0.08209 0.26613 -0.09952 25 4XX -0.02812 -0.00872 -0.00359 -0.08043 0.00781 26 4YY 0.02765 0.03482 0.03663 0.01290 0.02987 27 4ZZ -0.00472 -0.00182 -0.04386 0.07981 -0.02426 28 4XY -0.06334 0.03115 0.05742 -0.05501 0.01365 29 4XZ -0.13779 0.01487 -0.02190 -0.11010 0.27005 30 4YZ 0.02400 0.11766 0.09141 -0.06994 0.10582 31 3 C 1S 0.00704 -0.00108 0.00394 -0.01491 -0.01486 32 2S 0.25536 -0.09076 0.04987 -0.28701 -0.31138 33 2PX 0.06632 -0.04882 -0.10658 -0.21039 -0.02791 34 2PY -0.01030 0.07087 -0.07821 -0.00832 0.09405 35 2PZ -0.00413 -0.00914 0.03037 -0.03792 0.07078 36 3S -1.28141 -1.03578 -0.54384 1.23739 1.50982 37 3PX -0.56406 -0.38424 -0.25692 1.03858 0.94708 38 3PY 0.14534 -0.04243 0.45471 -1.14577 -1.17128 39 3PZ 0.04984 0.02022 -0.00569 0.08012 0.13536 40 4XX -0.01007 -0.02388 -0.01177 -0.07585 -0.01703 41 4YY 0.03547 -0.03078 0.07178 -0.02429 0.03441 42 4ZZ -0.01447 0.04512 -0.06570 0.09217 -0.02618 43 4XY 0.01803 -0.02311 0.02733 0.03973 -0.05284 44 4XZ 0.15633 -0.00599 0.05418 0.09831 -0.30659 45 4YZ 0.07722 0.07363 0.18882 -0.14757 0.25946 46 4 C 1S -0.00615 -0.01171 0.00943 0.02065 0.00374 47 2S -0.10637 -0.22003 0.21362 0.44931 0.08635 48 2PX -0.05134 -0.11103 0.09800 0.15494 0.02937 49 2PY -0.03438 0.01895 0.08817 -0.03195 -0.09663 50 2PZ 0.00238 0.00671 0.01944 -0.01495 0.06190 51 3S 0.07882 0.49758 -0.69235 -1.65753 -0.28751 52 3PX 0.60440 1.15393 -1.17897 -2.45456 -0.44904 53 3PY 0.18129 -0.05004 0.00818 0.13334 0.07703 54 3PZ -0.03923 0.00420 0.04377 0.06071 -0.07340 55 4XX 0.01114 -0.01997 -0.00264 -0.05304 -0.02346 56 4YY -0.06335 -0.04680 0.00430 0.04896 0.02039 57 4ZZ 0.04535 0.06030 0.00176 0.02323 0.00587 58 4XY 0.03281 -0.01694 -0.00591 0.01362 -0.07471 59 4XZ 0.01993 -0.06392 -0.16452 0.10987 -0.32646 60 4YZ -0.19017 0.01810 -0.14422 0.05417 0.05720 61 5 C 1S -0.00477 -0.00161 -0.00916 -0.01135 0.00905 62 2S -0.23082 0.06775 -0.15718 -0.22939 0.19266 63 2PX -0.06017 0.04971 -0.04304 -0.21310 -0.02941 64 2PY -0.06031 0.01254 -0.06089 0.04654 0.10928 65 2PZ 0.01993 0.00298 0.01850 -0.01542 0.07920 66 3S -0.50701 -0.46422 0.63518 0.86979 -0.68490 67 3PX -0.42077 -0.25184 0.54672 0.73986 -0.50114 68 3PY 0.27981 -0.27211 1.19999 0.76296 -0.87790 69 3PZ -0.08607 0.02604 -0.19457 -0.09642 0.14901 70 4XX -0.00098 0.01320 -0.04111 -0.06340 -0.02361 71 4YY -0.00637 -0.06180 0.03261 0.01758 -0.03190 72 4ZZ -0.01225 0.05668 -0.00129 0.04420 0.06133 73 4XY 0.02923 0.00024 0.00185 -0.01429 -0.06715 74 4XZ -0.14610 -0.01252 -0.10877 0.11625 -0.27377 75 4YZ 0.14271 -0.05068 -0.05897 0.04646 -0.28937 76 6 C 1S 0.02516 -0.00691 -0.00704 -0.01684 -0.01238 77 2S 0.44829 0.02757 -0.01805 -0.42954 -0.31219 78 2PX 0.00771 -0.16942 0.20975 0.05521 -0.00555 79 2PY 0.05873 0.17137 0.11953 -0.03477 -0.10583 80 2PZ -0.06422 0.00108 0.01812 -0.01135 0.02604 81 3S -2.96679 0.51700 1.31769 1.06919 1.10252 82 3PX -2.22418 0.20604 0.21376 -0.67007 -0.56237 83 3PY -0.87001 -0.18596 -0.03118 1.64553 1.23093 84 3PZ 0.23630 0.03006 0.04863 -0.15211 -0.14234 85 4XX 0.02057 -0.02810 -0.02732 -0.08010 -0.00271 86 4YY 0.05717 -0.04208 0.02440 0.01923 -0.01293 87 4ZZ -0.04280 0.06130 0.00859 0.05950 0.00965 88 4XY -0.09410 0.00266 0.03992 -0.00904 0.00474 89 4XZ 0.14405 0.01665 0.05983 -0.08139 0.26011 90 4YZ 0.11186 -0.10362 -0.24170 0.06359 -0.03195 91 7 H 1S -0.02166 0.21704 0.36226 0.09513 -0.22872 92 2S -0.42620 0.04139 0.66054 0.37024 -0.21673 93 8 H 1S 0.02188 0.03862 -0.08560 0.28825 0.22877 94 2S 0.00340 0.05918 -0.18537 0.50404 0.42488 95 9 H 1S 0.13697 0.24529 -0.22765 -0.41120 -0.07255 96 2S 0.18215 0.40556 -0.40493 -0.72565 -0.12791 97 10 H 1S -0.00550 -0.03767 0.26245 0.19403 -0.17514 98 2S -0.02347 -0.05764 0.43740 0.34027 -0.31146 99 11 H 1S 0.39594 0.07977 -0.13398 0.29387 0.21434 100 2S 0.20013 -0.30916 -0.19596 0.57321 0.40112 101 12 C 1S 0.02470 0.02333 -0.00332 0.00649 0.00032 102 2S 0.37338 0.37497 -0.02894 -0.26404 -0.10519 103 2PX 0.00762 -0.25332 0.16410 0.12773 0.02603 104 2PY 0.15048 -0.19803 -0.00711 -0.06702 0.02835 105 2PZ 0.03481 0.02879 0.06755 -0.01279 0.03866 106 3S -3.54427 -1.04207 -2.14919 0.26235 0.61228 107 3PX 1.61840 4.58882 -1.09639 1.50405 -0.22960 108 3PY 0.16305 1.46536 -0.99380 1.29433 0.12918 109 3PZ -0.31292 0.08089 -0.35274 0.18629 -0.11144 110 4XX 0.01120 0.00155 0.02115 -0.03839 0.00120 111 4YY -0.08028 0.03425 -0.10175 -0.05556 -0.03811 112 4ZZ 0.05369 -0.01021 0.05249 0.10075 0.03979 113 4XY -0.02047 0.04287 0.07247 -0.00735 -0.02612 114 4XZ 0.09432 -0.15063 -0.24177 0.05173 0.16009 115 4YZ 0.16387 0.01828 0.17105 0.26157 0.09112 116 13 O 1S -0.01002 0.01507 -0.02050 0.00998 0.00246 117 2S -0.15304 0.09801 -0.55330 0.27138 0.13573 118 2PX 0.09580 0.30771 0.06167 -0.00946 -0.02707 119 2PY 0.16038 0.03816 -0.18428 0.07197 0.07747 120 2PZ -0.04787 -0.04115 -0.03287 0.05784 -0.00025 121 3S 0.62944 -0.59580 1.30914 -0.49951 -0.26603 122 3PX -0.41118 -1.04948 -0.01199 -0.11180 0.08278 123 3PY -0.12318 -0.60608 0.62787 -0.37316 -0.14554 124 3PZ 0.24073 0.02972 0.29789 -0.01573 0.03161 125 4XX -0.00674 -0.04360 -0.08834 0.05325 0.01653 126 4YY 0.00645 0.11122 -0.10211 0.11816 0.03211 127 4ZZ -0.12745 0.03529 -0.19459 0.01577 0.03777 128 4XY 0.01231 0.00884 0.02012 -0.03904 -0.02052 129 4XZ 0.11840 0.00972 0.05386 0.11734 0.07146 130 4YZ -0.01889 -0.04489 -0.16674 -0.08357 0.00989 131 14 N 1S -0.02225 0.06299 -0.03494 0.04346 0.00601 132 2S -0.54655 1.05354 -0.42203 0.62653 0.05642 133 2PX 0.20362 0.04082 -0.02852 -0.03351 -0.05793 134 2PY 0.04356 -0.18531 -0.03247 -0.01015 0.03494 135 2PZ -0.01133 -0.01920 -0.02942 -0.06593 -0.04716 136 3S 1.29029 -4.11753 2.19907 -2.57752 -0.21972 137 3PX -1.04775 -0.31459 -0.13280 0.48367 0.33186 138 3PY 0.02097 1.77450 -0.61872 0.68508 -0.05617 139 3PZ 0.10995 0.42509 -0.01296 0.12552 0.03544 140 4XX -0.06432 0.29090 -0.05412 0.16936 -0.00449 141 4YY -0.01925 0.20972 -0.07142 0.16583 0.05916 142 4ZZ -0.14860 -0.03140 -0.04747 -0.07196 -0.02849 143 4XY -0.02248 -0.04340 0.05265 0.01127 0.00318 144 4XZ 0.01351 0.13603 -0.13843 -0.22481 -0.10490 145 4YZ -0.20425 0.03953 0.01558 -0.08503 -0.06133 146 15 H 1S 0.17054 0.30368 -0.12804 0.05763 -0.05441 147 2S 0.07433 0.31611 -0.11069 0.04440 -0.07312 148 16 H 1S -0.25710 -0.20413 -0.11327 0.13461 0.12838 149 2S -0.18463 -0.01145 -0.04552 0.06255 -0.03891 96 97 98 99 100 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.44656 1.46753 1.48496 1.48659 1.50672 1 1 C 1S 0.00236 0.00981 0.00260 0.00139 0.00129 2 2S 0.07444 0.29710 0.04184 0.06446 0.01954 3 2PX -0.20747 0.35825 -0.12764 0.07612 -0.03842 4 2PY 0.01956 -0.01751 0.07569 0.03058 -0.02744 5 2PZ -0.00067 -0.00205 -0.00014 -0.01036 0.00627 6 3S -0.15061 -1.27451 -0.27698 -0.20037 -0.07463 7 3PX 2.54918 -4.01464 1.32856 -0.81835 0.28025 8 3PY -2.77924 -0.67751 -0.23131 -0.24847 -0.07678 9 3PZ 0.07919 0.07697 -0.07145 0.19390 -0.00891 10 4XX -0.02539 0.00338 -0.02044 -0.01295 0.01077 11 4YY 0.01398 -0.00125 0.08307 0.01322 -0.03465 12 4ZZ 0.01138 0.00556 -0.06213 0.00130 0.02546 13 4XY 0.02195 0.00783 -0.01130 -0.01630 0.01494 14 4XZ -0.18863 -0.03996 -0.01228 -0.12157 -0.00127 15 4YZ 0.04584 0.17489 0.37600 0.07367 -0.14996 16 2 C 1S -0.04346 -0.00874 0.00531 -0.00040 -0.00430 17 2S -0.72355 -0.23884 0.15777 0.00585 -0.10527 18 2PX 0.12675 -0.15259 0.02438 -0.03184 0.02549 19 2PY 0.09020 0.14807 -0.11087 -0.01886 0.06538 20 2PZ -0.05365 -0.04478 -0.04661 -0.07794 0.10776 21 3S 4.87814 0.66822 -0.31735 0.04565 0.35754 22 3PX -1.27833 1.06828 0.31770 0.40277 -0.29781 23 3PY -3.34622 -0.24356 0.36768 0.27277 -0.60257 24 3PZ 0.53454 0.01659 -0.10069 -0.10230 0.05285 25 4XX -0.07830 0.02619 -0.00053 -0.00505 -0.00519 26 4YY -0.00711 -0.07723 -0.04274 -0.03524 0.08512 27 4ZZ 0.07299 0.04594 0.04908 0.03847 -0.07526 28 4XY 0.00472 0.00138 -0.01264 -0.05395 0.06386 29 4XZ 0.08583 0.09164 0.16706 -0.28658 0.26454 30 4YZ -0.11353 -0.11195 -0.22532 -0.10181 0.36882 31 3 C 1S 0.02049 0.01958 -0.01120 0.00227 0.00174 32 2S 0.48415 0.44444 -0.25281 0.05470 0.03391 33 2PX -0.08072 0.16525 -0.06067 0.03996 -0.02553 34 2PY -0.18484 -0.08722 0.07706 0.00807 -0.01417 35 2PZ 0.05372 0.04031 0.08262 0.02345 0.10734 36 3S -2.10829 -0.98139 0.87078 -0.06420 -0.12802 37 3PX -1.03369 -0.71232 0.67326 -0.03535 -0.07884 38 3PY 1.80540 1.82025 -1.03619 0.08533 0.25029 39 3PZ -0.21637 -0.17244 0.17975 -0.04180 -0.09509 40 4XX -0.05763 0.03856 -0.01366 0.01611 -0.02087 41 4YY 0.06308 0.00847 0.03286 0.05648 0.07783 42 4ZZ 0.01133 -0.03056 -0.02453 -0.06932 -0.05298 43 4XY 0.06198 0.02754 -0.01130 0.03578 -0.02183 44 4XZ -0.09835 -0.04053 0.00663 0.26680 -0.26940 45 4YZ 0.05659 0.04908 0.26057 0.30106 0.31922 46 4 C 1S 0.00869 -0.01398 0.00417 -0.00324 0.00356 47 2S 0.19571 -0.31011 0.08875 -0.08279 0.07802 48 2PX 0.06403 -0.08948 0.02688 -0.02645 0.02171 49 2PY 0.19708 0.09699 -0.08824 0.00630 0.05053 50 2PZ -0.00523 -0.03158 -0.01590 0.16048 -0.00783 51 3S -0.78109 1.41180 -0.33075 0.33395 -0.37631 52 3PX -1.01327 1.53977 -0.48156 0.40236 -0.37901 53 3PY 0.10409 -0.07468 0.07295 0.00188 0.04251 54 3PZ -0.00716 -0.03807 -0.00381 0.02358 0.00724 55 4XX -0.02138 0.00467 -0.00728 -0.01536 -0.00430 56 4YY 0.00396 -0.04413 -0.06941 -0.02008 -0.01021 57 4ZZ 0.02768 0.03195 0.08250 0.03541 0.01514 58 4XY 0.08938 0.05058 -0.03530 -0.05658 0.01195 59 4XZ -0.12239 0.06171 0.08009 -0.52815 0.00602 60 4YZ 0.00204 -0.13031 -0.39912 -0.05254 -0.06815 61 5 C 1S -0.03213 -0.00552 0.00780 0.00280 -0.00835 62 2S -0.71544 -0.10428 0.13959 0.04751 -0.14624 63 2PX -0.12834 0.13593 -0.06058 0.02112 -0.01512 64 2PY -0.18202 -0.06744 0.05617 0.00617 -0.03382 65 2PZ 0.05611 -0.01821 -0.09985 -0.01295 -0.10218 66 3S 2.48898 1.39552 -0.91734 -0.11441 0.83042 67 3PX 1.66816 0.70990 -0.51032 -0.09697 0.41801 68 3PY 2.69507 0.11102 -0.59477 -0.27082 0.62498 69 3PZ -0.31637 -0.03439 0.01453 -0.02175 -0.01675 70 4XX -0.02038 0.06335 -0.02828 0.02407 0.00911 71 4YY -0.07007 -0.04505 0.08424 -0.04744 0.04832 72 4ZZ 0.07372 -0.02005 -0.05118 0.02456 -0.06044 73 4XY 0.04292 0.00675 -0.01929 0.02237 0.03864 74 4XZ -0.12477 -0.09425 -0.05925 0.25688 0.28418 75 4YZ -0.08965 0.11838 0.34422 -0.20151 0.31992 76 6 C 1S 0.02734 0.02239 -0.01357 0.00213 0.00498 77 2S 0.49888 0.32977 -0.28000 0.00806 0.11183 78 2PX 0.01056 -0.24635 0.04009 -0.05320 -0.00196 79 2PY 0.17434 0.01790 -0.06600 -0.03270 0.03980 80 2PZ -0.00008 0.05986 0.07701 -0.05661 -0.12531 81 3S -3.21608 -2.69918 1.32218 -0.31651 -0.54405 82 3PX 0.11781 2.25799 -0.98978 0.16117 0.35087 83 3PY -1.79258 -2.03510 1.30900 -0.15182 -0.43686 84 3PZ 0.20152 0.15693 -0.01815 -0.02527 0.08069 85 4XX -0.00719 0.07653 -0.03279 0.00416 -0.01122 86 4YY 0.01248 -0.09846 -0.02669 -0.01311 0.06557 87 4ZZ 0.00769 0.02853 0.05518 0.00879 -0.05518 88 4XY 0.02000 0.02373 -0.02473 -0.03426 -0.00223 89 4XZ 0.09370 0.03809 -0.08295 -0.33945 -0.25214 90 4YZ -0.01542 -0.08798 -0.20386 0.05377 0.37913 91 7 H 1S 0.48803 -0.13447 -0.09343 -0.09530 0.11413 92 2S 0.84290 -0.16860 -0.12471 -0.19139 0.24943 93 8 H 1S -0.28427 -0.35002 0.22149 -0.01239 -0.05536 94 2S -0.53543 -0.60581 0.39737 -0.01783 -0.08596 95 9 H 1S -0.16508 0.24924 -0.08242 0.06152 -0.04913 96 2S -0.29523 0.47498 -0.14811 0.12577 -0.10223 97 10 H 1S 0.52264 0.00892 -0.09949 -0.05262 0.10760 98 2S 0.94353 0.05441 -0.19658 -0.09288 0.20061 99 11 H 1S -0.14562 -0.47589 0.26907 -0.03154 -0.08321 100 2S -0.28697 -0.76610 0.48095 -0.03592 -0.15072 101 12 C 1S 0.00982 -0.02299 0.00406 -0.00467 0.00186 102 2S -0.06130 -0.12128 -0.05355 -0.02207 -0.01073 103 2PX 0.05676 -0.18869 0.03650 -0.03674 0.01446 104 2PY -0.03440 -0.06436 0.00528 0.00838 -0.01998 105 2PZ -0.02239 0.01519 -0.02042 -0.01237 -0.00107 106 3S -0.68470 4.26778 -0.34794 0.84856 -0.10597 107 3PX 1.66282 -0.65581 0.52875 -0.14108 0.10193 108 3PY 1.25868 0.90984 0.13073 0.13185 0.12303 109 3PZ 0.20711 0.03461 0.13215 -0.00351 0.00148 110 4XX -0.04055 -0.00023 -0.03043 -0.01107 0.00288 111 4YY 0.11535 -0.09935 0.08260 0.00637 -0.01917 112 4ZZ -0.07447 0.13593 -0.05785 0.01127 0.01663 113 4XY -0.02162 -0.04593 0.00702 -0.01462 -0.00676 114 4XZ 0.18039 0.06174 0.02067 0.06657 0.00161 115 4YZ -0.16907 0.28732 -0.10577 0.00539 0.02910 116 13 O 1S 0.00559 0.01501 0.00196 0.00296 -0.00050 117 2S 0.18683 0.36047 0.07776 0.09883 -0.00128 118 2PX -0.02735 -0.12172 0.02862 -0.03042 -0.01475 119 2PY 0.10531 -0.00153 0.05502 0.01625 -0.01210 120 2PZ -0.03393 0.07795 -0.02048 0.00368 0.00614 121 3S -0.16418 -0.94801 -0.17297 -0.25024 0.04586 122 3PX -0.14249 0.31304 -0.08391 0.07620 0.00812 123 3PY -0.26975 -0.32395 -0.12833 -0.08357 0.01432 124 3PZ -0.08628 -0.04588 -0.06337 -0.02716 0.00963 125 4XX 0.10087 0.03889 0.00686 0.00919 0.01083 126 4YY 0.00321 0.11337 -0.00950 0.00771 0.00982 127 4ZZ 0.02714 0.08769 0.04611 0.04270 -0.02303 128 4XY 0.01487 -0.08441 0.00353 -0.01919 -0.00116 129 4XZ -0.06554 0.08101 -0.05114 -0.00906 0.01267 130 4YZ 0.16446 -0.14064 0.08448 0.01371 -0.01654 131 14 N 1S 0.02576 0.02762 0.00724 0.00581 0.00148 132 2S 0.24091 0.36375 0.11766 0.07342 0.01581 133 2PX 0.10177 0.01634 -0.03931 0.01275 -0.00161 134 2PY -0.01288 0.01931 0.01144 0.02075 -0.02088 135 2PZ 0.03179 -0.08402 0.03921 0.00375 -0.01975 136 3S -1.60490 -1.80713 -0.43971 -0.36583 -0.08412 137 3PX -0.15977 0.21112 0.21323 0.02807 0.00691 138 3PY 0.61283 0.45665 0.08009 0.04047 0.07772 139 3PZ 0.08169 0.11349 -0.04167 -0.01785 0.04108 140 4XX 0.04422 0.07126 0.01021 0.01337 0.00735 141 4YY 0.04057 0.09797 -0.01966 0.00555 0.02654 142 4ZZ 0.01703 -0.03813 0.04612 0.00506 -0.02318 143 4XY -0.04693 0.00370 0.01315 0.00283 -0.00597 144 4XZ 0.16872 -0.23227 0.08390 -0.01344 -0.03674 145 4YZ 0.01474 -0.16231 0.11055 -0.02917 -0.02189 146 15 H 1S 0.14789 0.16255 -0.03815 0.02826 0.01061 147 2S 0.11688 0.12083 -0.05857 0.03359 -0.00145 148 16 H 1S 0.01004 0.15855 0.03591 0.02613 0.01120 149 2S -0.04210 -0.02324 0.05624 0.05963 -0.06116 101 102 103 104 105 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.65551 1.71336 1.76211 1.77007 1.80048 1 1 C 1S 0.01862 -0.00993 -0.00194 -0.02475 -0.00163 2 2S -0.22481 -0.03413 0.15273 -0.24768 -0.19048 3 2PX -0.18082 0.12068 0.14328 0.12487 -0.11682 4 2PY 0.04057 0.10478 0.05237 -0.00919 -0.34688 5 2PZ -0.00658 0.03890 -0.00056 -0.00462 0.02200 6 3S -0.99568 0.11189 -0.69374 1.95957 0.48567 7 3PX -1.07719 0.00849 -0.56378 -0.32111 0.43265 8 3PY -0.59264 -2.68755 -1.18720 0.50356 2.32760 9 3PZ 0.12114 -0.23405 0.55182 -0.18422 -0.08756 10 4XX 0.32087 0.00304 -0.11839 -0.20726 -0.03371 11 4YY -0.10822 0.04919 0.12558 0.31448 0.10203 12 4ZZ -0.28718 -0.09482 -0.03661 -0.18639 -0.07526 13 4XY -0.01832 -0.15609 0.06185 0.04537 -0.27961 14 4XZ 0.02568 -0.21643 0.22839 -0.06722 0.09798 15 4YZ 0.00486 -0.00412 -0.01848 -0.06011 -0.02647 16 2 C 1S -0.01004 -0.01298 -0.00542 0.00532 0.00960 17 2S -0.02692 -0.11610 -0.11157 -0.08518 0.07189 18 2PX 0.10004 0.03496 0.01227 -0.00964 -0.22699 19 2PY 0.02075 0.04978 0.00729 0.03493 0.12139 20 2PZ -0.02122 -0.02910 0.03675 -0.01109 -0.00381 21 3S 0.57512 2.06313 0.82516 -1.50857 -1.83427 22 3PX 0.18674 0.21054 0.37241 0.19506 -0.09110 23 3PY 0.13270 -0.94357 -0.44540 0.69600 0.47933 24 3PZ -0.02162 0.28590 -0.18081 -0.02047 -0.09953 25 4XX 0.01032 -0.02661 0.06403 0.20530 -0.16166 26 4YY 0.16013 0.07088 0.03209 -0.06776 0.22600 27 4ZZ -0.18782 -0.07516 -0.11667 -0.25298 -0.09739 28 4XY 0.10703 -0.06576 -0.05547 -0.13904 -0.20815 29 4XZ -0.02305 0.01981 -0.04166 0.01294 0.02634 30 4YZ -0.03724 -0.10459 0.28087 -0.09541 -0.01689 31 3 C 1S -0.00416 0.00531 0.00151 -0.01832 -0.00919 32 2S 0.07480 0.10910 -0.04337 -0.44745 -0.28275 33 2PX 0.07769 0.03422 -0.03385 -0.13878 0.10812 34 2PY 0.01964 0.00802 -0.00019 0.04009 0.13992 35 2PZ -0.00156 0.00397 -0.02500 0.00317 -0.01657 36 3S -0.18392 -0.90838 0.05442 1.69938 0.87217 37 3PX -0.27509 -0.26992 0.06194 0.60629 0.11563 38 3PY 0.23957 0.67186 0.27205 -0.91191 -0.79798 39 3PZ -0.02816 -0.12646 0.02516 0.07663 0.10024 40 4XX 0.02397 -0.02633 0.05584 0.19069 -0.19242 41 4YY 0.09060 0.07104 0.00830 0.01020 0.22895 42 4ZZ -0.14519 -0.07456 -0.09119 -0.27103 -0.06004 43 4XY -0.02764 0.04659 0.03119 0.03299 0.21888 44 4XZ 0.02527 -0.04121 0.08483 -0.04003 -0.02120 45 4YZ -0.03453 -0.02761 -0.00873 -0.04084 -0.03371 46 4 C 1S -0.00835 -0.00853 -0.00188 0.00400 0.00285 47 2S -0.07811 -0.14375 -0.07142 -0.04176 0.01198 48 2PX -0.02027 -0.03031 -0.01210 -0.05809 -0.01026 49 2PY 0.00238 -0.03313 0.02964 0.02708 -0.22572 50 2PZ 0.00007 -0.00667 -0.00445 -0.00051 0.02832 51 3S 0.29638 0.79500 0.22365 -1.24106 -0.52563 52 3PX 0.22298 0.54823 0.00972 -1.03141 -0.42411 53 3PY 0.01745 0.22602 0.00618 -0.04570 0.16198 54 3PZ -0.00146 -0.00471 0.01654 0.02176 -0.01938 55 4XX 0.07628 0.03952 0.00787 0.05345 -0.00491 56 4YY 0.01470 0.02196 0.06325 0.16060 0.05052 57 4ZZ -0.13398 -0.07711 -0.09064 -0.30138 -0.07625 58 4XY 0.00475 0.06652 0.00991 -0.06606 0.32952 59 4XZ 0.00764 -0.01690 0.09482 -0.03263 -0.03941 60 4YZ -0.03113 -0.00448 -0.01320 -0.05060 -0.02602 61 5 C 1S -0.00604 -0.00156 -0.00317 -0.01637 -0.00198 62 2S 0.05279 0.03442 -0.11859 -0.38959 -0.05951 63 2PX 0.08642 0.03817 -0.01412 -0.05757 -0.21246 64 2PY -0.02561 -0.00476 -0.01266 -0.06165 0.11518 65 2PZ -0.01202 0.01188 -0.01540 0.01576 -0.00967 66 3S -0.00510 -0.19549 0.44321 1.62700 0.14483 67 3PX -0.22843 -0.20804 0.24351 0.53957 0.27343 68 3PY -0.13064 -0.16559 0.04683 0.73531 -0.12133 69 3PZ 0.04074 -0.03434 0.03473 -0.10600 0.02192 70 4XX 0.03882 0.09579 0.05583 0.08817 0.28542 71 4YY 0.07974 -0.01552 -0.00102 0.11620 -0.24297 72 4ZZ -0.14654 -0.09593 -0.07977 -0.27027 -0.06749 73 4XY 0.04190 0.04648 -0.03844 -0.09919 0.10703 74 4XZ 0.02128 -0.03395 0.09572 -0.02632 -0.01639 75 4YZ -0.02276 0.00282 -0.01396 -0.04311 0.01889 76 6 C 1S -0.00718 -0.00280 0.00278 -0.00038 -0.00555 77 2S 0.00260 -0.04842 -0.07075 -0.09384 -0.13397 78 2PX 0.06978 -0.02954 -0.08618 -0.04511 0.22564 79 2PY -0.03521 -0.00325 -0.06063 -0.04159 0.08070 80 2PZ 0.02384 -0.03904 0.02548 -0.00582 -0.00370 81 3S -0.26444 -1.17501 -0.93545 -0.74489 1.31936 82 3PX 0.07409 -0.33679 0.22035 0.53717 0.01300 83 3PY -0.44623 -0.60535 -0.23106 -0.37471 0.45414 84 3PZ -0.02555 0.25054 -0.17650 0.09505 -0.09045 85 4XX 0.00164 0.04808 0.05688 0.10025 0.28152 86 4YY 0.13880 0.00224 -0.09188 0.04788 -0.24326 87 4ZZ -0.16551 -0.08410 -0.01174 -0.25972 -0.05919 88 4XY -0.11553 -0.06107 0.07114 0.18163 -0.12738 89 4XZ -0.02454 0.02880 -0.05101 -0.00942 0.00140 90 4YZ -0.09900 0.10150 -0.26533 0.05544 0.00614 91 7 H 1S -0.28570 -0.05539 0.02940 0.10346 0.06512 92 2S -0.07967 0.18081 -0.01623 -0.23003 0.04230 93 8 H 1S -0.12330 -0.06870 -0.04170 0.07788 0.10282 94 2S -0.14354 -0.18986 -0.07981 0.19806 0.16915 95 9 H 1S -0.02795 0.02226 -0.01021 -0.13341 -0.02319 96 2S 0.00687 0.11275 -0.01978 -0.29598 -0.12513 97 10 H 1S -0.11701 -0.07411 0.02441 0.04197 0.02000 98 2S -0.12845 -0.09955 -0.00244 0.14906 -0.00163 99 11 H 1S -0.26571 0.01569 0.05652 0.07427 0.01160 100 2S -0.10301 -0.10273 -0.02381 -0.25005 0.01638 101 12 C 1S -0.01589 -0.02326 -0.01687 -0.01064 0.01437 102 2S -0.66387 -0.28661 -0.08615 0.16357 0.21377 103 2PX 0.15016 -0.07847 -0.07432 -0.16053 -0.02434 104 2PY -0.05070 -0.16450 -0.02771 -0.03014 0.08421 105 2PZ -0.00457 -0.05114 -0.03246 0.01148 -0.00183 106 3S 2.16642 -0.02997 0.41171 0.56696 -0.62751 107 3PX -1.37679 0.76177 -0.11000 1.30157 -0.14348 108 3PY 1.25969 3.59907 1.58640 -0.39128 -1.87427 109 3PZ 0.13769 0.72554 -0.04919 0.03231 -0.24528 110 4XX 0.38206 0.05137 -0.12376 -0.15154 0.02091 111 4YY -0.15508 0.04900 0.08363 0.18986 -0.04430 112 4ZZ -0.24525 -0.10223 0.04036 -0.11999 -0.01205 113 4XY 0.01945 0.13868 0.00588 0.10448 -0.00229 114 4XZ 0.07499 0.04416 0.40092 -0.11068 -0.05570 115 4YZ 0.02567 -0.01077 0.00858 0.10280 -0.02160 116 13 O 1S -0.02096 -0.05613 -0.02234 0.02113 0.01494 117 2S -0.08698 -1.02633 -0.36073 0.40453 0.37168 118 2PX -0.16282 0.08957 0.07364 0.11026 -0.04154 119 2PY 0.04512 -0.09571 0.02570 0.05944 0.04911 120 2PZ -0.00119 -0.05832 -0.07478 0.05517 0.02639 121 3S 0.78894 3.57545 1.40972 -1.44483 -1.35988 122 3PX 0.19485 -0.84164 -0.31258 -0.09331 0.27181 123 3PY 0.12300 0.66420 0.20711 -0.49883 -0.22548 124 3PZ 0.06742 0.19730 0.19207 -0.17228 -0.10049 125 4XX 0.04070 -0.19466 0.08476 0.27706 -0.19799 126 4YY 0.08184 -0.22191 -0.36333 0.11581 0.12621 127 4ZZ -0.23752 -0.25165 0.04335 -0.16795 0.26963 128 4XY 0.18905 0.22186 -0.13565 -0.05757 -0.10494 129 4XZ 0.08001 -0.00929 0.42854 -0.17172 0.05488 130 4YZ 0.10010 0.07619 0.34975 -0.13849 0.01221 131 14 N 1S 0.00719 0.03098 0.01759 0.00869 -0.01677 132 2S 0.28519 0.40321 0.13988 -0.03611 -0.19540 133 2PX -0.11297 0.12418 0.01426 0.05728 -0.08193 134 2PY 0.00536 -0.05071 0.06277 0.09934 0.01487 135 2PZ -0.01009 -0.02905 -0.00144 0.01509 0.01363 136 3S -1.09170 -2.68204 -1.12709 -0.34063 1.46482 137 3PX 0.70374 0.34718 0.40068 -0.12767 -0.04220 138 3PY 0.18625 1.03850 0.08215 0.21344 -0.47037 139 3PZ 0.08032 0.29746 0.02886 0.03697 -0.10520 140 4XX -0.05777 0.37994 -0.00137 0.01495 -0.05002 141 4YY 0.35148 -0.23923 0.06019 0.10550 0.01780 142 4ZZ -0.23816 -0.03305 -0.02958 -0.16253 -0.00650 143 4XY -0.26243 0.28157 0.05008 0.03741 -0.03936 144 4XZ 0.12163 -0.38743 0.03600 0.07636 0.01528 145 4YZ -0.01138 0.26352 -0.04201 -0.01657 0.01057 146 15 H 1S -0.03636 0.04747 0.01438 0.03371 -0.13548 147 2S -0.08258 0.07437 -0.05811 -0.05940 -0.09196 148 16 H 1S -0.01618 -0.04205 0.17548 0.01062 -0.03498 149 2S 0.07831 -0.22589 0.07838 -0.01911 0.03464 106 107 108 109 110 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.85487 1.86894 1.89450 1.90417 1.92019 1 1 C 1S 0.02129 0.01561 -0.05420 0.00801 0.03072 2 2S 0.16038 0.63350 -0.55965 0.05316 0.58023 3 2PX -0.21279 0.06189 0.04803 0.11082 -0.29467 4 2PY 0.10897 -0.19361 0.01664 -0.14466 0.11911 5 2PZ -0.04032 0.00030 -0.02376 -0.01179 0.00180 6 3S -3.26287 -3.57849 6.94091 -0.39651 -5.46691 7 3PX 4.81071 2.72733 -4.38647 -1.57198 4.66951 8 3PY 0.08300 1.91389 0.62487 1.01651 -1.78877 9 3PZ -0.02046 -0.11528 -0.01527 -0.68586 -0.17048 10 4XX 0.15232 0.02985 -0.01955 -0.04923 -0.17294 11 4YY -0.00777 -0.08691 -0.01514 0.00789 0.09698 12 4ZZ -0.21109 0.00160 0.11785 0.04811 0.03064 13 4XY 0.09206 -0.06189 0.01211 -0.09006 -0.00175 14 4XZ 0.03848 0.05941 0.00154 -0.11954 -0.06563 15 4YZ -0.04527 0.01449 0.03454 0.00482 -0.02925 16 2 C 1S -0.03883 -0.02300 0.04367 0.01163 -0.04604 17 2S -0.67501 -0.24682 0.81261 0.01148 -0.64423 18 2PX 0.06486 -0.12810 -0.10053 0.03024 -0.01329 19 2PY 0.01096 0.05830 0.00709 0.04703 0.07685 20 2PZ 0.00067 0.00050 0.00472 -0.02432 -0.02434 21 3S 5.17539 2.61235 -7.41331 -1.12382 6.52667 22 3PX -1.77443 -1.53104 2.52824 -0.35583 -1.51534 23 3PY -2.72401 -1.59343 3.88041 0.72894 -3.74147 24 3PZ 0.37711 0.18344 -0.51809 0.16676 0.60741 25 4XX 0.05866 -0.10275 -0.00667 0.03448 0.08347 26 4YY -0.04747 0.10260 -0.01974 -0.01955 0.00334 27 4ZZ 0.01330 0.06670 -0.07252 -0.00014 -0.03070 28 4XY 0.03987 0.07566 0.12956 -0.03924 0.11134 29 4XZ 0.00428 -0.01185 -0.02173 0.02803 -0.00298 30 4YZ -0.08683 0.02610 -0.08168 -0.28440 -0.09787 31 3 C 1S 0.02973 0.02524 -0.05821 0.00168 0.02422 32 2S 0.53022 0.51340 -0.79450 -0.09130 0.45033 33 2PX 0.01969 0.02492 -0.11803 0.02169 -0.18107 34 2PY -0.06254 -0.00174 0.04911 0.03304 0.00823 35 2PZ 0.01293 -0.00146 -0.00449 0.01059 0.00863 36 3S -4.94782 -4.00926 7.56475 0.30511 -4.88907 37 3PX -1.46138 -1.26107 2.33018 -0.16620 -1.38321 38 3PY 2.69622 2.15835 -3.81663 -0.52250 3.21076 39 3PZ -0.29114 -0.22567 0.41968 0.01087 -0.39532 40 4XX 0.11139 -0.16650 -0.02262 0.01006 -0.00802 41 4YY -0.11476 0.14279 0.18013 -0.04316 0.19394 42 4ZZ -0.07984 0.00965 -0.05398 0.04332 -0.26367 43 4XY 0.03447 -0.11223 -0.26824 0.05804 -0.28421 44 4XZ -0.04216 0.01758 0.02850 -0.08207 -0.00609 45 4YZ 0.00455 -0.01214 -0.04498 -0.02111 -0.05955 46 4 C 1S -0.03568 -0.03161 0.03972 0.00845 -0.04659 47 2S -0.60332 -0.36916 0.84905 0.04715 -0.58448 48 2PX -0.03510 -0.04022 0.00944 0.03122 -0.10534 49 2PY 0.05659 -0.09157 0.02786 -0.00377 0.07979 50 2PZ -0.00128 0.01150 -0.00010 -0.00877 -0.01501 51 3S 4.74285 4.37420 -6.92841 -0.49432 5.49459 52 3PX 3.09958 2.62191 -4.86181 -0.13281 2.88961 53 3PY -0.09150 -0.03654 0.00482 -0.27122 -0.17403 54 3PZ -0.07568 -0.05314 0.07845 0.02091 -0.02252 55 4XX -0.07683 0.24397 0.32993 -0.16218 0.42698 56 4YY 0.10480 -0.20819 -0.19465 0.06599 -0.15941 57 4ZZ -0.01007 0.05933 -0.20581 0.09553 -0.18844 58 4XY -0.09330 0.07807 -0.04572 0.00298 -0.04296 59 4XZ -0.03814 -0.01758 -0.04262 -0.09539 -0.01778 60 4YZ -0.00575 0.04721 -0.00256 0.00561 -0.00327 61 5 C 1S 0.03061 0.03181 -0.05802 0.00521 0.02222 62 2S 0.33248 0.73512 -0.84700 0.10444 0.38858 63 2PX -0.03049 -0.01746 -0.13461 0.11350 -0.16142 64 2PY -0.04476 0.09543 -0.05446 0.05340 0.02284 65 2PZ 0.01505 -0.00214 0.01235 0.00468 0.00108 66 3S -5.16438 -4.69379 7.68648 0.53937 -4.62633 67 3PX -1.76128 -1.60811 2.70648 0.35176 -1.20011 68 3PY -2.28127 -2.81629 3.70175 -0.05594 -2.74922 69 3PZ 0.26752 0.32148 -0.44303 -0.04659 0.29250 70 4XX -0.03975 -0.03349 -0.05050 0.00102 -0.01172 71 4YY 0.04104 0.03485 0.17398 -0.10145 0.11118 72 4ZZ -0.10488 -0.00381 -0.03038 0.12074 -0.19078 73 4XY -0.12235 0.23820 0.21824 -0.11929 0.13392 74 4XZ -0.01052 -0.02733 -0.04885 -0.03646 -0.01809 75 4YZ -0.00860 -0.01195 -0.02186 0.07979 -0.02389 76 6 C 1S -0.03410 -0.03882 0.04428 0.00440 -0.03516 77 2S -0.56294 -0.40935 0.89732 0.08749 -0.52447 78 2PX 0.02728 0.09119 -0.11912 0.00815 -0.14494 79 2PY -0.05140 -0.01659 0.03051 0.06241 -0.03577 80 2PZ -0.00369 -0.00561 0.00083 -0.03100 -0.00335 81 3S 5.23498 5.54760 -7.14314 -0.23207 4.18592 82 3PX -2.23770 -1.14033 2.70858 1.05677 -1.62174 83 3PY 2.95924 2.74374 -3.76383 -0.23189 2.94768 84 3PZ -0.20373 -0.24210 0.32930 0.23656 -0.16881 85 4XX 0.07535 -0.07795 -0.00247 -0.05953 0.08403 86 4YY 0.12777 0.06539 0.01456 -0.05863 -0.09026 87 4ZZ -0.15724 0.08294 -0.10368 0.12214 0.03914 88 4XY 0.04694 -0.18278 -0.06043 0.07253 0.03152 89 4XZ 0.01072 0.03985 0.00996 0.03854 0.00178 90 4YZ 0.07351 0.04082 0.04999 0.28583 0.06858 91 7 H 1S 0.21462 0.11510 -0.40555 0.00332 0.17184 92 2S 0.67916 0.53110 -1.03420 -0.08283 0.92799 93 8 H 1S -0.12836 -0.30740 0.00108 0.10603 -0.57677 94 2S -0.70255 -0.52896 1.00981 0.09554 -0.74927 95 9 H 1S 0.29178 -0.03743 -0.66159 0.14193 -0.21111 96 2S 0.66119 0.60903 -1.06960 -0.02536 0.65225 97 10 H 1S -0.09635 -0.42953 0.05264 0.12860 -0.36592 98 2S -0.60807 -0.70353 1.03070 -0.01951 -0.64682 99 11 H 1S 0.21231 0.03042 -0.39453 -0.01142 0.35899 100 2S 0.91003 0.59425 -1.01826 -0.22193 0.83191 101 12 C 1S 0.01732 -0.01008 0.00374 -0.00911 0.01706 102 2S 0.23646 -0.15204 0.37252 -0.25705 0.08296 103 2PX 0.16046 0.14241 -0.17685 -0.04595 -0.04378 104 2PY -0.00856 -0.04218 -0.02100 -0.05595 0.02079 105 2PZ 0.02416 -0.00501 0.02095 0.09413 0.02625 106 3S -1.84258 0.42280 1.09502 0.90834 -2.87751 107 3PX 1.55031 1.19029 0.18337 -1.10018 0.30790 108 3PY -2.54443 -1.83749 -0.81168 1.33860 1.90068 109 3PZ -0.43518 -0.24037 -0.06474 0.85181 0.44343 110 4XX 0.03616 -0.12088 -0.03340 0.04173 -0.05492 111 4YY 0.04852 0.29296 -0.01016 -0.12378 -0.12674 112 4ZZ -0.14184 -0.24903 -0.02698 0.13956 0.26511 113 4XY -0.27696 0.13190 -0.10803 0.27029 0.03902 114 4XZ -0.19461 -0.05274 -0.08958 -0.16382 0.01490 115 4YZ 0.04232 0.14994 0.06322 0.07573 -0.09401 116 13 O 1S 0.04872 0.04209 0.01764 -0.03076 -0.03926 117 2S 0.65020 0.61894 0.24787 -0.41175 -0.55273 118 2PX -0.01668 0.17357 -0.02379 -0.01717 -0.03120 119 2PY -0.16336 0.02411 -0.08877 0.07382 0.06216 120 2PZ -0.01961 0.02519 0.01660 0.14710 0.03144 121 3S -2.84400 -2.65927 -1.11086 1.81387 2.55971 122 3PX 0.43563 0.09348 0.17696 -0.23348 -0.40417 123 3PY -0.49563 -0.68865 -0.17565 0.41560 0.54222 124 3PZ -0.15150 -0.20722 -0.10903 -0.17125 0.09392 125 4XX -0.12773 0.52462 -0.05098 0.13035 -0.36441 126 4YY 0.29407 0.00052 0.12788 -0.17481 -0.13682 127 4ZZ 0.20585 -0.16168 0.05423 -0.17193 0.19003 128 4XY -0.08699 -0.13224 -0.04759 -0.04109 -0.05418 129 4XZ 0.38127 0.03550 0.28020 0.51245 -0.00002 130 4YZ 0.17819 0.05093 0.11898 -0.07180 -0.17532 131 14 N 1S -0.02467 0.00423 -0.00927 0.01837 0.01011 132 2S -0.14049 -0.25419 0.00153 0.14382 0.16955 133 2PX 0.00118 0.11514 -0.02063 -0.01101 -0.06530 134 2PY -0.14366 0.15525 -0.06105 0.06295 -0.03432 135 2PZ 0.00625 0.04719 0.00204 0.08450 -0.00814 136 3S 1.48149 0.62717 0.33586 -0.99717 -0.82520 137 3PX -0.74848 -0.38068 -0.24077 0.44899 0.49701 138 3PY 0.03849 -0.05776 0.09746 -0.02020 0.00309 139 3PZ 0.00312 -0.04517 -0.01245 -0.34873 -0.04821 140 4XX 0.15825 0.06922 0.08306 -0.19487 -0.11601 141 4YY -0.34251 -0.03368 -0.19090 0.09695 0.14881 142 4ZZ 0.15014 -0.11588 0.09593 0.13077 0.03878 143 4XY 0.08967 0.15615 0.09405 -0.08930 -0.14198 144 4XZ -0.04054 0.04223 0.02940 0.36518 0.11580 145 4YZ 0.16827 0.08419 0.13327 0.23073 -0.04634 146 15 H 1S -0.03880 -0.00505 -0.00239 0.09349 -0.03402 147 2S 0.05722 -0.03517 0.01534 -0.01413 -0.07321 148 16 H 1S -0.19216 -0.01331 -0.04721 0.10064 0.09139 149 2S -0.11724 -0.03777 -0.06887 0.18494 0.07753 111 112 113 114 115 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.96904 2.00624 2.04565 2.05202 2.11282 1 1 C 1S -0.01201 -0.01671 0.02286 0.01018 -0.00838 2 2S -0.13205 -0.21191 -0.18103 0.41598 -0.26382 3 2PX 0.02110 -0.02821 0.13908 -0.22724 -0.01638 4 2PY 0.23936 -0.04962 -0.11243 -0.19678 -0.02393 5 2PZ -0.02577 0.02103 0.00481 0.02516 0.06222 6 3S 1.18084 1.29105 -0.80845 -0.98385 0.44574 7 3PX 0.08292 0.13119 -0.89798 1.22958 1.45053 8 3PY -0.72034 0.07887 1.45351 1.89327 0.00717 9 3PZ 0.17002 -0.07751 0.05993 0.03464 0.05172 10 4XX 0.11028 0.11282 -0.12845 -0.10023 0.15652 11 4YY -0.02974 0.03004 0.01600 0.00273 -0.00161 12 4ZZ -0.06636 -0.11762 0.02381 0.15668 -0.16251 13 4XY -0.03528 -0.32609 -0.24585 -0.28155 -0.00252 14 4XZ -0.00265 -0.00330 0.06433 0.00129 -0.40226 15 4YZ 0.03373 0.01333 -0.03492 -0.00724 0.12467 16 2 C 1S -0.00627 0.00116 0.00686 -0.00436 -0.01082 17 2S -0.08237 -0.27471 -0.01642 -0.48092 -0.05902 18 2PX -0.00280 0.15079 -0.17327 0.13438 -0.01984 19 2PY 0.16291 0.18127 0.11248 0.19655 -0.03222 20 2PZ -0.02337 -0.02483 -0.00569 -0.02024 -0.02909 21 3S 0.32247 0.01971 -0.91843 0.21804 0.78437 22 3PX 0.44569 -0.50530 0.27942 -0.87355 -0.51127 23 3PY 0.26130 -0.06509 0.03645 -0.24796 -0.48921 24 3PZ -0.10266 0.01396 -0.05470 -0.05324 -0.08598 25 4XX -0.03236 -0.05502 -0.26272 0.18117 0.00139 26 4YY 0.29826 0.11278 0.23998 0.01458 0.15953 27 4ZZ -0.24168 -0.15448 0.02314 -0.25760 -0.14242 28 4XY 0.41377 0.01566 -0.28006 0.17510 -0.03356 29 4XZ -0.05642 -0.00363 0.03240 -0.03829 0.03512 30 4YZ -0.02787 0.00132 0.00197 0.05440 0.35801 31 3 C 1S -0.00950 -0.00208 -0.00417 -0.00470 -0.00076 32 2S -0.16168 0.23396 0.23690 -0.08943 0.01355 33 2PX 0.06848 -0.00689 0.07377 -0.08563 -0.03307 34 2PY 0.17181 -0.20938 -0.14882 0.01628 -0.00943 35 2PZ -0.02539 0.01993 0.01778 -0.00301 -0.01057 36 3S 1.06132 -0.15039 -0.08714 -0.54454 -0.60361 37 3PX -0.26953 -0.00889 -0.08622 -0.06563 -0.28411 38 3PY -0.31278 -0.13971 0.26047 0.14798 0.10923 39 3PZ 0.06370 0.02463 -0.03022 -0.01081 -0.02181 40 4XX -0.04247 0.20487 -0.11780 0.32991 -0.07089 41 4YY 0.24926 -0.30788 0.16622 -0.22459 0.09740 42 4ZZ -0.16744 0.15497 0.03183 -0.13554 -0.04728 43 4XY -0.31942 0.00136 0.14224 -0.16680 0.11697 44 4XZ 0.07305 0.01493 -0.01820 0.03393 0.17095 45 4YZ -0.06094 0.05388 0.00425 0.06545 0.10432 46 4 C 1S 0.00561 0.00793 -0.00235 -0.00880 -0.00125 47 2S 0.11065 0.20614 -0.46491 0.15106 -0.09909 48 2PX 0.05159 0.07559 -0.28301 0.16692 -0.05790 49 2PY 0.21087 0.04614 0.04466 -0.01888 -0.02732 50 2PZ -0.02142 -0.00735 0.00692 0.00703 0.02498 51 3S -0.68684 -0.88036 0.96130 0.49967 0.32737 52 3PX -0.28074 -0.50856 0.47788 0.33358 0.21784 53 3PY -0.55666 -0.14437 -0.26438 -0.25831 0.01016 54 3PZ 0.06833 0.03101 0.01852 0.04639 0.16391 55 4XX -0.11457 -0.08943 0.28101 -0.13781 0.04171 56 4YY 0.03847 0.00212 -0.13185 0.12297 -0.04692 57 4ZZ 0.06840 0.09103 -0.19977 0.07602 -0.02146 58 4XY 0.04650 -0.36578 -0.21552 -0.17294 0.07080 59 4XZ 0.01208 0.04959 0.03392 0.09992 0.30739 60 4YZ 0.00113 0.02489 -0.00925 -0.01494 -0.04049 61 5 C 1S 0.00712 -0.00188 0.00957 0.01200 0.00133 62 2S 0.09650 -0.32326 0.13094 -0.08344 0.11067 63 2PX -0.00706 -0.01798 0.03842 -0.07162 0.02535 64 2PY 0.15798 -0.20418 0.01904 -0.13168 0.03664 65 2PZ -0.01391 0.02360 -0.00667 0.00871 -0.02259 66 3S -0.55644 1.12754 -0.54477 -0.98678 -0.45465 67 3PX 0.27001 0.21785 -0.19705 -0.18950 -0.19235 68 3PY 0.38094 0.64588 -0.40065 -0.52982 -0.20930 69 3PZ -0.05653 -0.08456 0.06497 0.06801 -0.10061 70 4XX 0.03494 -0.21263 -0.34923 0.09911 -0.10202 71 4YY -0.31933 0.21846 0.31052 -0.10832 0.01232 72 4ZZ 0.25384 -0.03236 0.04479 -0.07254 0.10416 73 4XY -0.38585 0.08563 -0.22718 0.14804 -0.03401 74 4XZ 0.02608 -0.01682 0.06233 0.02570 -0.01736 75 4YZ 0.05315 -0.04100 -0.03802 -0.04632 -0.25915 76 6 C 1S 0.00924 0.00020 0.00411 -0.00566 -0.00698 77 2S 0.15135 0.35488 0.39624 0.00026 -0.03607 78 2PX 0.09545 -0.12111 -0.15153 0.15978 -0.06714 79 2PY 0.16989 0.12094 0.24448 0.15687 -0.00998 80 2PZ -0.01558 -0.01145 -0.01526 -0.01861 0.00247 81 3S -0.95405 -0.94644 0.43923 2.07276 0.68094 82 3PX -0.70771 0.40157 0.43899 -0.31340 -0.11380 83 3PY -0.34562 -0.66867 0.25920 0.70228 0.41300 84 3PZ 0.03716 0.08939 -0.11482 -0.16392 -0.06278 85 4XX 0.05039 0.07697 -0.13538 0.18906 -0.09361 86 4YY -0.24981 -0.02954 -0.11035 -0.31669 0.12735 87 4ZZ 0.15797 0.01020 0.34585 0.17841 -0.02117 88 4XY 0.29171 -0.14130 0.35628 -0.22093 -0.01382 89 4XZ -0.03540 0.01500 -0.02958 0.00431 -0.11283 90 4YZ 0.03294 0.03575 -0.03573 -0.07455 -0.15820 91 7 H 1S -0.53870 -0.03689 0.08651 -0.07342 0.06508 92 2S -0.02615 0.13083 -0.00446 0.18566 0.17642 93 8 H 1S -0.38674 0.20833 -0.00768 -0.00795 0.02090 94 2S 0.07121 0.02055 -0.06081 -0.00959 -0.03831 95 9 H 1S 0.09413 0.03469 -0.23638 0.15254 -0.01813 96 2S -0.06989 -0.12908 0.14641 0.06701 0.03838 97 10 H 1S 0.54148 -0.12063 -0.00796 -0.10688 -0.00293 98 2S 0.07464 0.16368 -0.11572 -0.11838 -0.04897 99 11 H 1S 0.40644 -0.15025 0.31981 0.06235 -0.05174 100 2S -0.03094 -0.11102 -0.10882 0.04522 0.14062 101 12 C 1S -0.00126 0.00209 0.00194 0.01351 0.00839 102 2S -0.01385 -0.07210 -0.00380 0.13302 0.03793 103 2PX 0.05707 0.00783 -0.03544 -0.03936 0.04827 104 2PY 0.01767 -0.02434 0.11507 0.10705 -0.11226 105 2PZ -0.01891 -0.02089 -0.01644 0.00071 0.11729 106 3S -0.10598 -0.52686 1.11095 -0.17606 -1.02124 107 3PX 0.48314 0.39674 -0.68084 0.31490 0.89356 108 3PY -0.50193 0.51146 -1.37689 -1.71049 0.07819 109 3PZ -0.17086 0.05493 -0.28561 -0.24128 0.33486 110 4XX -0.01105 0.04785 0.14288 0.00280 -0.03180 111 4YY 0.10167 0.06934 -0.13513 -0.13619 0.00555 112 4ZZ -0.16082 -0.21443 0.04351 0.16635 -0.05649 113 4XY 0.00866 0.24830 0.08702 0.13371 0.02365 114 4XZ -0.00939 0.00160 -0.02332 0.03502 0.23100 115 4YZ 0.04089 0.03002 -0.06608 -0.04892 0.19979 116 13 O 1S 0.01049 -0.01374 0.01525 0.02038 0.00177 117 2S 0.15233 0.03146 0.37607 0.40971 0.00318 118 2PX 0.06775 0.01090 -0.11554 -0.08501 0.00629 119 2PY 0.01125 0.11082 0.07591 0.09664 -0.04445 120 2PZ -0.01913 0.00792 0.01358 0.03156 0.06131 121 3S -0.71715 0.33900 -1.30978 -1.54682 -0.01705 122 3PX -0.01828 -0.17902 0.41342 0.28717 -0.09505 123 3PY -0.23192 -0.03930 -0.20846 -0.27495 0.03350 124 3PZ -0.00776 0.02963 -0.03862 -0.09375 -0.19399 125 4XX 0.00280 -0.27582 0.09862 0.17087 -0.17337 126 4YY -0.02581 -0.19148 0.19237 0.29597 0.16075 127 4ZZ 0.09281 0.42751 -0.07941 -0.21233 0.01676 128 4XY -0.10591 -0.31971 0.16748 0.28226 -0.03227 129 4XZ -0.08600 -0.03400 0.02516 -0.00683 0.00976 130 4YZ -0.01885 -0.06097 0.15545 0.12875 -0.33738 131 14 N 1S -0.00706 0.00182 -0.00393 0.00678 0.01859 132 2S -0.16138 -0.27138 -0.02761 0.08245 0.14160 133 2PX 0.01968 0.07419 -0.02625 -0.00571 0.01154 134 2PY 0.06325 0.18204 -0.02148 -0.06832 0.00747 135 2PZ 0.00539 0.04955 -0.01209 -0.01591 0.01318 136 3S 0.47159 0.12524 0.69367 0.43527 -0.62140 137 3PX -0.18975 -0.04291 -0.21313 -0.44457 -0.08864 138 3PY -0.02689 -0.06678 -0.10800 -0.02775 0.02744 139 3PZ 0.07489 0.05639 0.02492 -0.09294 -0.31120 140 4XX 0.03558 0.01936 -0.05670 -0.12613 -0.13184 141 4YY -0.00283 0.15890 -0.04419 -0.15689 -0.19422 142 4ZZ -0.08185 -0.22503 0.10246 0.30190 0.34577 143 4XY 0.06216 0.00767 -0.00083 0.16447 0.28400 144 4XZ -0.07876 -0.09266 -0.12837 0.00707 0.36146 145 4YZ 0.06786 0.13265 -0.05722 -0.14070 0.13713 146 15 H 1S -0.02248 -0.04576 0.08234 0.24185 0.19426 147 2S -0.02653 -0.04380 0.05019 0.09068 0.01759 148 16 H 1S -0.08739 -0.17010 -0.06010 0.11317 0.29031 149 2S -0.09365 -0.00154 -0.04638 -0.03520 0.04792 116 117 118 119 120 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.13548 2.14187 2.14995 2.18545 2.24439 1 1 C 1S -0.03112 0.01209 0.00261 -0.01274 -0.00481 2 2S -0.46343 0.20011 -0.01543 -0.20785 -0.19038 3 2PX 0.14156 -0.08444 -0.11358 -0.04311 -0.13659 4 2PY -0.00131 0.01812 -0.05515 -0.00269 0.14683 5 2PZ 0.00206 0.01485 0.00772 -0.00778 -0.01856 6 3S 0.91175 0.10433 0.51031 0.72343 1.51415 7 3PX -0.70333 0.74799 1.33730 2.17672 1.23856 8 3PY -0.26992 0.06382 -1.29549 -0.47826 1.08614 9 3PZ 0.05322 0.02034 0.11532 -0.08906 -0.20892 10 4XX -0.02171 0.08677 0.09928 0.25441 0.06105 11 4YY 0.33255 -0.31730 -0.14082 -0.12099 -0.01905 12 4ZZ -0.38462 0.28321 0.07468 -0.10945 0.00859 13 4XY 0.04030 -0.03649 0.12520 -0.01375 0.05984 14 4XZ -0.04021 -0.14810 0.03686 0.29069 -0.02856 15 4YZ -0.29577 -0.18353 0.01967 0.00978 -0.05178 16 2 C 1S -0.01920 0.00977 -0.02833 -0.00916 0.01984 17 2S -0.25089 0.18768 -0.28247 -0.01533 0.29054 18 2PX -0.11739 0.09092 0.25055 -0.01926 -0.09751 19 2PY 0.16945 -0.11648 -0.09971 -0.02739 -0.05984 20 2PZ 0.00248 0.03683 0.01065 0.01315 0.01284 21 3S 0.28590 -0.26582 1.42171 1.11244 -0.66711 22 3PX -0.18064 0.11575 -0.24603 -0.33293 -1.02292 23 3PY -0.06853 0.18019 -0.79785 -0.59922 0.60871 24 3PZ 0.16189 0.17371 0.09048 0.12185 -0.00716 25 4XX 0.19644 -0.13023 0.30537 -0.08863 0.04120 26 4YY -0.02588 -0.02766 -0.11283 0.15777 -0.22471 27 4ZZ -0.22753 0.18300 -0.23406 -0.04277 0.24118 28 4XY -0.16380 0.06007 -0.12006 0.08499 0.08776 29 4XZ -0.19375 -0.35518 0.03685 -0.00460 0.00928 30 4YZ -0.21261 -0.16774 -0.02640 -0.16070 -0.01799 31 3 C 1S 0.00715 -0.00966 -0.03515 0.00119 0.01834 32 2S 0.05526 -0.11418 -0.56044 0.06505 0.03446 33 2PX -0.21294 0.13122 -0.18668 0.03916 -0.00779 34 2PY -0.12539 0.10230 0.17455 0.00529 0.06472 35 2PZ 0.00007 -0.05277 -0.01158 0.00239 -0.00735 36 3S 0.10470 0.20618 0.38364 -0.64488 -0.76802 37 3PX -0.15874 0.12714 0.14407 -0.23971 -0.35819 38 3PY -0.12892 -0.21415 -0.43890 0.18752 -0.09170 39 3PZ -0.14234 -0.23995 0.07408 0.11155 -0.06407 40 4XX -0.08195 0.03618 0.26003 -0.09866 -0.18146 41 4YY 0.03755 0.11260 0.13380 -0.00491 0.04245 42 4ZZ 0.06312 -0.16778 -0.54243 0.10046 0.14385 43 4XY -0.11768 0.04477 0.19992 0.05506 -0.12583 44 4XZ -0.18410 -0.30321 -0.02987 -0.07797 0.04884 45 4YZ 0.22528 0.35364 -0.13897 -0.26012 0.16402 46 4 C 1S 0.03141 -0.01966 -0.01265 -0.00836 -0.00393 47 2S 0.45620 -0.27877 -0.18638 -0.13813 -0.03486 48 2PX 0.15011 -0.10312 -0.07747 -0.06235 -0.01335 49 2PY -0.06001 0.02637 -0.27332 0.03248 0.16844 50 2PZ 0.00670 0.00770 0.02949 -0.03975 0.00412 51 3S -0.82596 0.23786 0.36624 0.30403 -0.02861 52 3PX -0.67395 0.28294 0.27626 0.26010 0.00527 53 3PY -0.01298 -0.00598 -0.09350 -0.00705 0.02916 54 3PZ 0.03560 0.07146 -0.01968 -0.26245 0.12980 55 4XX 0.03193 -0.03174 0.02130 -0.04249 0.05627 56 4YY -0.33181 0.29293 0.09209 0.07735 -0.01008 57 4ZZ 0.38727 -0.33538 -0.15378 -0.08748 -0.04909 58 4XY 0.05680 0.01548 0.17556 -0.07395 0.13955 59 4XZ 0.04282 0.13423 -0.06328 -0.42358 0.18290 60 4YZ 0.24938 0.18536 -0.06132 0.05990 -0.05044 61 5 C 1S 0.02097 -0.01374 0.02305 -0.00952 -0.02442 62 2S 0.33198 -0.18829 0.41760 -0.09143 -0.14239 63 2PX -0.09139 0.09136 0.25582 0.00547 -0.05137 64 2PY 0.21703 -0.12337 0.05149 -0.05143 0.03136 65 2PZ -0.00358 0.03675 -0.01306 0.02554 -0.00817 66 3S -0.27751 0.30803 -0.71592 -0.23551 0.55974 67 3PX -0.24407 0.20370 -0.16368 -0.11400 0.35565 68 3PY -0.14728 0.24150 -0.44891 0.09385 0.10728 69 3PZ 0.16276 0.14726 0.04976 0.19702 -0.13407 70 4XX -0.14903 0.08426 -0.21756 -0.02981 0.21639 71 4YY -0.07426 0.09035 -0.07345 0.15993 -0.03934 72 4ZZ 0.30390 -0.21225 0.39672 -0.16457 -0.20177 73 4XY 0.16093 -0.06880 0.11237 -0.06301 -0.12109 74 4XZ 0.23213 0.32876 -0.01398 0.01054 0.01881 75 4YZ 0.20542 0.15829 0.05982 0.33905 -0.20395 76 6 C 1S -0.00571 0.00530 0.02889 -0.01194 -0.01903 77 2S -0.12874 0.13003 0.36479 -0.06084 -0.28462 78 2PX -0.20642 0.11905 -0.17466 0.00567 0.12538 79 2PY -0.18080 0.11537 0.02564 0.04071 -0.04283 80 2PZ -0.00178 -0.05054 0.00029 0.01619 -0.01644 81 3S -0.16522 -0.12447 -0.82741 0.59164 0.85982 82 3PX -0.21151 0.13574 -0.07002 -0.30745 0.46807 83 3PY -0.09278 -0.08576 -0.35966 0.38785 0.63354 84 3PZ -0.15524 -0.23361 0.05437 -0.05648 0.00778 85 4XX 0.03118 -0.05844 -0.39150 -0.01173 0.02198 86 4YY 0.04402 -0.05093 0.15618 0.12910 0.12763 87 4ZZ -0.10662 0.12994 0.30657 -0.10858 -0.22158 88 4XY 0.09217 -0.05472 -0.18043 -0.04120 0.07843 89 4XZ 0.18245 0.28385 0.02136 0.12695 -0.03546 90 4YZ -0.26350 -0.35758 0.05520 0.08265 -0.00406 91 7 H 1S 0.02590 -0.06391 0.13273 -0.10087 0.15443 92 2S 0.04148 -0.02191 0.15155 0.25023 -0.08341 93 8 H 1S -0.03596 0.03403 -0.00729 0.02913 -0.01181 94 2S 0.00153 0.06547 0.16125 -0.04031 0.01292 95 9 H 1S -0.05972 0.04160 0.00079 0.02844 -0.03020 96 2S -0.18969 0.08312 0.07595 0.04930 0.01554 97 10 H 1S 0.00561 0.03562 0.02000 0.00492 0.03062 98 2S -0.09231 0.08551 -0.12369 0.03005 0.08655 99 11 H 1S 0.00230 -0.04572 -0.12290 -0.04725 -0.05854 100 2S 0.03724 -0.02060 0.00774 0.17803 0.09178 101 12 C 1S -0.00350 0.00815 0.01360 0.01706 0.01830 102 2S 0.02122 0.02748 0.09467 0.06432 0.16371 103 2PX -0.04712 0.05623 0.01911 0.07785 -0.09585 104 2PY 0.01210 -0.03722 0.05146 -0.14468 -0.04400 105 2PZ 0.00187 0.03903 -0.03471 -0.09105 -0.04517 106 3S 0.34297 -0.62140 -0.84994 -1.51846 -0.65089 107 3PX 0.04639 0.37399 1.15331 1.49596 1.73235 108 3PY 0.11264 -0.12361 0.27822 0.64333 -0.19909 109 3PZ -0.01146 0.05100 -0.16710 0.16478 -0.11820 110 4XX 0.01232 -0.02718 0.06011 -0.13800 0.18589 111 4YY 0.00278 0.02705 -0.04263 0.06572 -0.18100 112 4ZZ -0.03156 -0.02318 -0.04603 -0.01907 -0.06486 113 4XY 0.03951 -0.00665 0.11432 0.01417 0.35682 114 4XZ 0.00084 0.02805 -0.03313 0.16500 -0.17457 115 4YZ -0.05230 0.03126 -0.03650 0.12459 -0.08141 116 13 O 1S 0.00001 0.00297 0.00405 0.00392 0.00511 117 2S 0.02816 0.02405 0.17253 -0.11443 0.34384 118 2PX -0.03107 0.03342 -0.03601 0.05500 -0.06989 119 2PY 0.01312 -0.01073 0.07825 -0.04506 0.16162 120 2PZ -0.00255 0.01247 -0.02252 -0.01524 0.01622 121 3S -0.04750 -0.11139 -0.31992 0.29466 -0.86342 122 3PX 0.03041 -0.06487 -0.06824 -0.28153 -0.10823 123 3PY -0.01265 -0.02672 -0.17010 -0.00329 -0.32736 124 3PZ 0.00134 -0.05677 0.08324 0.01900 0.01280 125 4XX -0.05357 0.00440 -0.04384 -0.08246 0.10739 126 4YY 0.07826 -0.02489 -0.06759 -0.03948 -0.12507 127 4ZZ -0.00737 0.03589 0.20544 0.11590 0.18126 128 4XY 0.04073 -0.09394 -0.11077 0.03206 -0.06173 129 4XZ 0.03888 0.00283 -0.04771 -0.13333 0.00754 130 4YZ -0.01313 -0.12516 0.09899 -0.02044 0.15501 131 14 N 1S 0.00555 -0.00087 0.00730 0.03324 0.02505 132 2S 0.06409 -0.09765 -0.00987 0.31148 0.11833 133 2PX 0.00653 0.01794 0.04070 -0.02153 0.04231 134 2PY -0.01278 0.02129 0.02864 -0.02183 0.02947 135 2PZ -0.00775 0.01245 -0.00547 -0.03659 0.01657 136 3S -0.26988 0.22203 -0.34143 -1.31779 -0.80935 137 3PX -0.10133 -0.02538 -0.44013 0.00302 -1.01383 138 3PY 0.10824 -0.04007 0.35669 0.10593 0.65373 139 3PZ 0.02458 -0.03987 0.20596 -0.14366 0.21124 140 4XX -0.08165 0.08660 -0.11925 -0.27703 -0.58480 141 4YY 0.00476 -0.04308 0.04493 -0.02579 0.28256 142 4ZZ 0.07764 -0.03199 0.07545 0.35337 0.33689 143 4XY 0.05914 0.02371 0.04366 0.49768 0.19980 144 4XZ -0.03724 0.07917 -0.20570 0.19564 -0.36795 145 4YZ -0.10598 0.10458 -0.01098 -0.30822 0.03668 146 15 H 1S 0.13649 -0.09622 0.27075 0.37832 0.86837 147 2S 0.03586 -0.01412 0.06214 -0.02983 0.16087 148 16 H 1S 0.05571 -0.01766 -0.19108 0.54798 -0.39248 149 2S -0.04134 -0.03705 -0.11095 -0.03049 -0.09599 121 122 123 124 125 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.27705 2.29378 2.30144 2.35134 2.44300 1 1 C 1S 0.01620 0.00172 -0.00130 -0.02015 0.01105 2 2S 0.07227 -0.01406 0.00385 -0.11246 0.21042 3 2PX -0.08510 -0.03057 0.01917 0.16762 0.07454 4 2PY 0.03056 0.02772 -0.02567 -0.07061 0.16199 5 2PZ 0.02414 0.02415 -0.09304 0.01208 -0.02111 6 3S -0.41578 0.37702 -0.03168 0.55874 -1.49393 7 3PX -1.55344 0.08619 0.03629 5.05968 -0.11794 8 3PY 0.71133 0.80719 -0.27834 -0.83316 1.98708 9 3PZ 0.09466 0.20999 -0.02843 0.01541 -0.02122 10 4XX -0.14912 -0.04868 0.01451 0.20954 -0.10661 11 4YY 0.18768 -0.04683 -0.00043 -0.18509 0.04448 12 4ZZ -0.02410 0.09676 -0.01530 -0.08972 0.05134 13 4XY 0.02535 -0.01458 0.01737 0.02054 -0.26951 14 4XZ -0.06101 -0.27843 0.15150 -0.14442 -0.23368 15 4YZ 0.51364 -0.32816 0.08009 0.16061 0.09285 16 2 C 1S 0.01658 0.00730 -0.00340 -0.05167 0.02027 17 2S 0.08510 0.05794 -0.02108 -0.33077 0.10810 18 2PX -0.00715 -0.01196 0.00722 0.01729 -0.11158 19 2PY 0.00716 -0.00484 -0.01167 -0.09500 0.09001 20 2PZ -0.05749 0.03107 -0.06335 -0.01934 -0.03469 21 3S -1.11815 -0.49643 0.17225 3.60147 -1.18472 22 3PX 0.03522 -0.38180 0.15129 -1.04330 -0.49311 23 3PY 0.61136 0.30472 -0.12300 -1.79290 0.44928 24 3PZ -0.24413 -0.30381 -0.06137 0.18850 -0.18617 25 4XX 0.06889 0.03618 -0.00489 -0.05147 0.03443 26 4YY -0.15458 -0.06641 0.02644 0.53137 -0.16076 27 4ZZ 0.08447 0.03892 -0.02414 -0.42435 0.12773 28 4XY -0.08909 0.03662 0.06614 0.11445 0.11768 29 4XZ -0.16042 0.32202 0.53334 -0.05898 0.05591 30 4YZ 0.41123 0.14573 -0.16639 0.00717 0.22728 31 3 C 1S 0.00339 0.00358 -0.00205 0.00067 0.00135 32 2S -0.02143 -0.00121 -0.00391 0.12121 -0.09825 33 2PX -0.02768 -0.00768 0.01002 -0.05861 0.02823 34 2PY -0.00559 0.02465 -0.00065 -0.04162 0.09584 35 2PZ -0.06624 0.06092 0.04000 -0.01381 -0.01737 36 3S 0.23860 -0.17942 0.10719 -1.63465 -0.12842 37 3PX 0.12618 -0.09942 0.05030 -0.79268 -0.08668 38 3PY -0.05961 -0.01864 -0.00053 0.40321 -0.04887 39 3PZ 0.07426 0.36130 0.05707 -0.02253 0.08422 40 4XX 0.05648 -0.00842 0.02404 -0.16556 -0.08322 41 4YY -0.03785 -0.10516 0.04440 0.14055 0.08863 42 4ZZ -0.01608 0.11199 -0.06571 -0.00172 -0.02430 43 4XY -0.05275 -0.05187 0.09960 0.14767 -0.12147 44 4XZ 0.16048 0.10322 0.59402 0.04894 0.15433 45 4YZ 0.06436 -0.48772 0.19903 0.00788 -0.02431 46 4 C 1S 0.00232 0.00058 -0.00043 0.00455 -0.00017 47 2S 0.03409 0.00474 -0.00278 -0.07943 -0.02406 48 2PX 0.02451 0.00460 -0.00268 -0.06742 -0.00604 49 2PY 0.00886 0.03321 -0.00405 0.00349 0.08818 50 2PZ -0.02344 -0.02476 0.09547 -0.00874 -0.01378 51 3S -0.00220 -0.00005 -0.04867 0.33093 0.22984 52 3PX -0.07875 0.00699 -0.02704 0.41067 0.18322 53 3PY -0.04113 -0.06741 0.01765 -0.01839 0.00819 54 3PZ -0.16087 -0.30980 0.04934 -0.02754 -0.07240 55 4XX 0.07023 0.00838 -0.00984 -0.16467 -0.11439 56 4YY 0.04845 -0.08123 0.03489 0.02511 0.09922 57 4ZZ -0.07481 0.08678 -0.03580 0.08027 -0.00479 58 4XY 0.01832 -0.01441 -0.00110 -0.02626 0.14378 59 4XZ -0.22343 -0.42446 0.14375 -0.02792 -0.07989 60 4YZ 0.54812 -0.30991 0.09123 0.17704 0.12905 61 5 C 1S 0.00228 -0.00324 0.00061 -0.01045 0.00475 62 2S 0.02718 -0.00155 -0.01497 -0.02065 0.17733 63 2PX -0.02087 -0.01954 0.00962 -0.05104 0.04870 64 2PY 0.04518 0.02173 -0.00944 -0.00867 0.06973 65 2PZ 0.07143 -0.01865 0.06573 0.02299 0.00623 66 3S 0.22185 0.02884 0.02877 -1.03314 -0.47865 67 3PX 0.17555 0.07979 -0.01514 -0.52087 -0.27487 68 3PY -0.08970 -0.02437 0.07225 -0.13850 -0.39779 69 3PZ 0.22351 0.26845 0.08193 0.04522 0.12336 70 4XX 0.07252 0.07109 -0.00413 -0.12885 -0.07108 71 4YY 0.01542 0.01343 -0.00965 0.20844 0.07186 72 4ZZ -0.07859 -0.08415 0.01433 -0.12184 0.01780 73 4XY 0.01947 0.01483 0.06089 -0.04407 -0.19155 74 4XZ -0.10626 0.30647 0.53990 -0.07925 -0.02305 75 4YZ 0.45479 0.18658 -0.13778 0.08503 0.13291 76 6 C 1S 0.00807 -0.00379 0.00170 -0.03804 -0.02700 77 2S 0.00016 -0.05207 0.03059 -0.26994 -0.14316 78 2PX 0.02473 0.04601 -0.01819 -0.03211 0.08395 79 2PY -0.02135 -0.00538 0.00099 0.04582 0.09104 80 2PZ 0.06851 -0.06531 -0.04088 0.00072 -0.00173 81 3S -0.26090 0.42836 -0.17772 2.29832 2.10058 82 3PX 0.35159 0.14808 -0.06528 -0.85900 0.42543 83 3PY -0.15200 0.17577 -0.11128 1.30151 0.96119 84 3PZ -0.07381 -0.33141 -0.05647 -0.08474 -0.19577 85 4XX 0.05196 0.01040 0.01860 -0.03027 -0.13377 86 4YY -0.11090 -0.05887 0.03220 0.34320 0.36913 87 4ZZ 0.04529 0.03085 -0.04493 -0.28695 -0.17652 88 4XY 0.11733 0.04133 0.04326 -0.12435 -0.02437 89 4XZ 0.23814 0.09304 0.60762 0.01135 0.00179 90 4YZ 0.12229 -0.44381 0.19473 -0.08246 -0.18537 91 7 H 1S 0.15414 0.09587 -0.04304 -0.20119 0.07968 92 2S -0.24631 -0.08983 0.02541 0.58580 0.03505 93 8 H 1S -0.02116 -0.01624 0.00974 0.01721 -0.09435 94 2S 0.01580 0.01259 0.00417 -0.10630 0.01749 95 9 H 1S -0.05367 -0.00847 0.00591 0.13883 0.08244 96 2S 0.00629 0.01261 -0.01135 0.04171 0.00800 97 10 H 1S -0.00721 0.00710 -0.00181 -0.05239 0.04725 98 2S -0.02413 0.00242 0.01303 -0.01649 -0.13560 99 11 H 1S 0.07683 0.00140 -0.00459 -0.13799 -0.21863 100 2S -0.13124 -0.00510 -0.00945 0.45404 0.18847 101 12 C 1S -0.02710 0.00554 0.00186 0.08859 0.03064 102 2S -0.15833 0.10635 0.00497 0.71366 -0.14832 103 2PX -0.08634 -0.03181 0.01369 0.14027 -0.12812 104 2PY 0.04044 0.04517 -0.00439 0.19864 -0.18903 105 2PZ 0.04040 0.10831 -0.01465 0.05780 -0.05901 106 3S 1.64930 -0.09232 -0.10559 -4.18417 -0.69548 107 3PX -0.90176 0.27659 -0.02961 3.43863 -1.45944 108 3PY -0.50961 -0.77644 0.16244 0.27722 -1.07211 109 3PZ -0.08040 -0.09115 0.01283 -0.00960 -0.20735 110 4XX 0.25331 0.11069 -0.05368 -0.44796 -0.15769 111 4YY -0.12249 -0.09454 0.02447 -0.10871 0.03097 112 4ZZ -0.12575 -0.02525 0.03822 0.64613 0.20509 113 4XY 0.05465 0.09641 -0.05334 0.02818 0.31301 114 4XZ 0.10424 0.12700 -0.00309 -0.05634 -0.34188 115 4YZ 0.13369 -0.05801 0.00943 -0.21019 -0.31277 116 13 O 1S 0.00117 0.00356 0.00017 -0.01047 -0.00858 117 2S 0.16158 0.25237 -0.06398 0.17526 0.20191 118 2PX -0.06661 -0.04261 0.01733 0.02072 -0.12425 119 2PY 0.02819 0.07443 -0.01897 0.14995 0.10786 120 2PZ 0.00640 0.03270 -0.01084 0.02683 0.03213 121 3S -0.54080 -0.75154 0.17764 -0.04665 -0.13415 122 3PX 0.26970 0.09333 -0.03221 -0.54607 0.43832 123 3PY -0.07376 -0.14413 0.03260 -0.20906 0.14367 124 3PZ -0.01059 -0.12657 0.03013 -0.01570 0.00885 125 4XX -0.02616 0.05254 -0.00120 0.26086 -0.28385 126 4YY 0.07320 0.08622 -0.01642 -0.17991 0.23509 127 4ZZ -0.00716 -0.05110 0.00185 -0.07871 0.08446 128 4XY 0.03548 -0.06509 0.01466 -0.13569 0.17883 129 4XZ -0.06082 0.05877 -0.02655 -0.03074 0.21756 130 4YZ 0.02211 -0.18210 0.01852 0.00869 0.13107 131 14 N 1S -0.00542 -0.00552 -0.00202 0.00076 -0.02380 132 2S -0.06228 -0.14021 0.02718 0.23842 -0.39366 133 2PX 0.02623 0.03768 -0.01894 -0.07158 0.01245 134 2PY 0.04345 0.02880 -0.01285 -0.12346 0.03059 135 2PZ 0.02828 0.02417 -0.01015 -0.03885 0.03056 136 3S 0.26949 0.52557 -0.04331 -0.55811 1.79732 137 3PX -0.24630 -0.45910 0.13662 -0.28155 0.11228 138 3PY 0.04505 0.13336 -0.04046 0.88373 -1.16263 139 3PZ -0.03675 0.02824 0.00138 0.35674 -0.22670 140 4XX -0.10805 -0.00892 0.02688 -0.02799 0.25769 141 4YY 0.00652 -0.03756 -0.00609 -0.08286 0.15527 142 4ZZ 0.07034 0.04581 -0.02876 0.12648 -0.43824 143 4XY -0.13904 -0.10688 -0.00085 -0.25216 0.32130 144 4XZ -0.05182 -0.09900 0.02289 -0.20443 0.11689 145 4YZ 0.29155 0.28569 -0.03696 0.14062 -0.37418 146 15 H 1S 0.13199 0.09159 -0.06063 0.12921 -0.39763 147 2S 0.09036 0.08476 -0.03629 -0.08194 -0.03560 148 16 H 1S -0.29944 -0.35944 0.06910 -0.37413 0.36988 149 2S 0.08832 -0.00622 0.00045 -0.25977 0.15669 126 127 128 129 130 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.49516 2.57282 2.59485 2.61243 2.63441 1 1 C 1S 0.04590 -0.07397 0.00436 -0.00350 -0.02857 2 2S 0.19357 -0.25141 0.02252 0.00703 0.10838 3 2PX 0.10262 -0.05966 0.01821 0.01326 0.07544 4 2PY 0.12082 0.05067 -0.13495 0.02587 -0.00944 5 2PZ 0.00070 0.00599 0.01210 0.02225 -0.00055 6 3S -2.03461 2.51492 0.06962 0.25647 -0.23718 7 3PX 0.44347 1.05653 -0.33520 -0.12884 0.14931 8 3PY 1.71861 1.08924 0.47805 -0.26529 0.01304 9 3PZ -0.14038 -0.19633 -0.02363 0.03767 0.13887 10 4XX -0.16510 0.26598 -0.04938 -0.03117 -0.02393 11 4YY -0.15901 0.19781 -0.01318 -0.01534 0.22018 12 4ZZ 0.29433 -0.50600 0.07001 0.03942 -0.27688 13 4XY -0.17086 -0.24467 0.13516 0.15703 0.22222 14 4XZ 0.42783 0.21795 -0.04034 0.24256 -0.05195 15 4YZ 0.00155 -0.09901 -0.06761 -0.23073 0.16007 16 2 C 1S 0.00776 0.03945 0.05113 -0.02556 -0.00206 17 2S 0.01147 0.08650 0.30062 -0.14501 -0.14983 18 2PX 0.07421 -0.17397 0.20579 -0.00005 -0.00538 19 2PY -0.00393 0.18164 -0.10336 0.00550 0.02391 20 2PZ 0.04232 -0.00768 0.00694 0.01682 0.01705 21 3S -0.72255 -1.08772 -2.36121 1.04167 1.10256 22 3PX -0.28213 -0.66462 1.07125 -0.42092 -0.44019 23 3PY 0.19569 0.54481 0.75324 -0.29341 -0.39768 24 3PZ 0.01666 -0.01107 -0.13858 0.02757 -0.03743 25 4XX -0.04280 -0.00527 -0.52473 0.10323 -0.14565 26 4YY -0.06143 -0.32813 0.17862 0.03583 0.20664 27 4ZZ 0.09989 0.31702 0.37176 -0.14314 0.00675 28 4XY -0.12973 0.06101 -0.23472 0.19958 0.20896 29 4XZ -0.05526 0.01673 0.13538 0.17118 -0.24926 30 4YZ -0.13375 -0.00038 -0.00137 -0.24187 0.12533 31 3 C 1S -0.02845 0.02982 -0.07126 0.02969 0.03676 32 2S -0.11524 0.02879 -0.11686 0.12715 0.30067 33 2PX -0.04948 0.15375 0.17121 0.00813 0.20197 34 2PY -0.05433 0.20046 -0.16587 0.06357 0.10428 35 2PZ 0.00485 -0.02976 0.01112 -0.02004 -0.01873 36 3S 0.83741 -1.69539 2.90685 -1.29604 -2.38763 37 3PX 0.02976 -0.05052 0.66427 -0.33030 -0.48510 38 3PY -0.50527 0.73068 -1.08688 0.49344 1.24493 39 3PZ 0.02581 -0.10549 0.12636 -0.05400 -0.09310 40 4XX 0.06298 0.02643 0.30314 -0.04443 0.03475 41 4YY 0.18688 -0.22139 0.31104 -0.16318 -0.31563 42 4ZZ -0.25898 0.19769 -0.52616 0.17567 0.26810 43 4XY -0.10713 -0.30422 -0.00966 0.13773 0.05168 44 4XZ -0.10968 0.05792 0.10161 0.22779 -0.22799 45 4YZ -0.04968 0.10556 -0.05199 0.21825 -0.06122 46 4 C 1S 0.03687 -0.08089 0.00729 -0.00691 -0.06515 47 2S 0.10313 -0.26947 0.05508 -0.00579 -0.21708 48 2PX -0.04896 0.12721 -0.00490 0.02531 0.13033 49 2PY 0.01874 0.04744 -0.35931 0.07175 -0.13027 50 2PZ 0.00725 -0.00763 0.03792 -0.00505 0.01216 51 3S -0.95808 3.16727 -0.43692 0.25007 3.17814 52 3PX -0.43446 1.63441 -0.25555 0.15563 1.71696 53 3PY -0.10820 -0.18344 -0.91261 0.35137 -0.12141 54 3PZ 0.05759 0.00531 0.09879 -0.02882 -0.04551 55 4XX -0.13330 0.27856 -0.08524 0.00374 0.12714 56 4YY -0.18969 0.31628 0.06492 0.10597 0.26016 57 4ZZ 0.34087 -0.60530 0.02429 -0.10342 -0.36977 58 4XY 0.02541 -0.01701 -0.61066 0.23577 -0.06332 59 4XZ 0.05704 0.00082 0.06794 -0.00027 -0.02361 60 4YZ -0.05527 -0.07263 0.14879 0.28031 -0.35323 61 5 C 1S 0.00084 0.05404 0.05915 -0.02125 0.04846 62 2S 0.13386 0.26440 0.06514 -0.07987 0.18783 63 2PX -0.11279 0.11594 -0.13026 0.07599 0.11355 64 2PY 0.14230 -0.15228 -0.15016 0.01531 -0.16803 65 2PZ -0.02500 0.01185 0.02196 -0.00429 0.01788 66 3S -0.36177 -2.73107 -2.12407 0.81805 -2.71501 67 3PX -0.38619 -0.45839 -0.50006 0.25839 -0.51896 68 3PY -0.18015 -1.34220 -0.69517 0.32635 -1.31528 69 3PZ -0.02347 0.11621 0.08307 -0.06952 0.15516 70 4XX -0.09110 -0.05440 -0.23624 0.09440 -0.04076 71 4YY 0.07745 -0.38336 -0.25449 0.13327 -0.26472 72 4ZZ 0.01445 0.41787 0.42087 -0.17997 0.30517 73 4XY -0.19247 -0.12437 0.02029 0.14760 0.32292 74 4XZ 0.05912 -0.03668 -0.09839 -0.30929 0.20514 75 4YZ -0.11953 0.09549 0.15662 0.09102 -0.07123 76 6 C 1S -0.04600 -0.01696 -0.04151 0.03465 0.01368 77 2S -0.21907 -0.17639 -0.21076 0.20329 -0.06699 78 2PX 0.12262 -0.10898 -0.13665 0.03759 -0.13536 79 2PY 0.14887 -0.03945 -0.08703 -0.01194 -0.13461 80 2PZ -0.01010 0.01553 0.01267 0.01792 0.00136 81 3S 2.64832 1.65541 1.63115 -1.25806 0.80289 82 3PX 0.08789 -0.33107 -0.86619 0.13161 -0.80629 83 3PY 1.20313 0.60494 0.47631 -0.45772 0.34715 84 3PZ -0.07168 0.00802 -0.02083 0.09663 -0.04207 85 4XX 0.03279 0.03029 0.39115 -0.18827 0.02585 86 4YY 0.40397 0.09897 -0.12825 -0.07766 -0.10795 87 4ZZ -0.38217 -0.10759 -0.30656 0.26048 0.11280 88 4XY 0.08741 -0.26808 -0.26235 0.13478 0.00865 89 4XZ -0.00384 -0.02139 -0.09077 -0.26088 0.22785 90 4YZ 0.05851 0.05958 -0.06939 0.01080 0.10412 91 7 H 1S 0.11733 0.17356 0.09017 -0.11774 -0.10679 92 2S -0.03961 -0.06369 -0.27364 0.10332 0.09364 93 8 H 1S -0.13889 -0.01324 -0.18348 0.13856 0.12204 94 2S 0.14324 -0.09790 0.36572 -0.18980 -0.34126 95 9 H 1S 0.09452 -0.14710 0.03158 0.00881 -0.03500 96 2S -0.13105 0.42443 -0.06081 0.03370 0.40455 97 10 H 1S 0.03497 0.21199 0.14818 -0.12980 -0.04616 98 2S -0.10002 -0.36156 -0.26106 0.15960 -0.28830 99 11 H 1S -0.16023 -0.13848 -0.09301 0.13979 0.12053 100 2S 0.21194 0.16030 0.18030 -0.12777 0.09021 101 12 C 1S 0.02649 0.04799 -0.00130 0.02744 0.04741 102 2S -0.03610 0.38456 -0.08294 -0.10999 -0.24895 103 2PX -0.18448 0.24237 -0.10502 -0.16301 -0.24255 104 2PY -0.13827 0.14508 -0.15731 -0.19572 -0.27437 105 2PZ -0.03302 0.06900 0.02202 0.07515 -0.07490 106 3S -0.76700 -1.04955 -0.15886 -0.98193 -1.87343 107 3PX -0.89830 1.59907 -0.34052 -0.44174 -0.91215 108 3PY -1.57555 -0.09170 -0.59553 -1.08997 -1.56178 109 3PZ -0.22812 0.11528 -0.00102 -0.11612 -0.36936 110 4XX 0.03303 -0.07000 -0.05101 0.00196 -0.25474 111 4YY -0.36511 0.00917 0.09561 -0.00404 -0.13375 112 4ZZ 0.35744 0.19168 -0.08702 0.02261 0.48027 113 4XY 0.11623 0.29189 -0.27590 -0.11680 -0.24798 114 4XZ 0.40068 0.28913 -0.02115 0.36951 -0.10549 115 4YZ 0.21693 -0.12300 -0.26904 -0.51892 -0.00626 116 13 O 1S -0.00740 -0.00169 0.00220 -0.00533 -0.01384 117 2S 0.37212 0.26511 -0.10903 0.19899 0.05740 118 2PX -0.12896 -0.01503 0.05416 -0.06521 -0.02898 119 2PY 0.13786 0.16007 -0.08513 0.05840 -0.00609 120 2PZ 0.04666 0.03797 -0.01968 0.00538 -0.00976 121 3S -0.73862 -0.50114 -0.04765 -0.42263 -0.11869 122 3PX 0.41859 -0.21892 0.00884 0.25136 0.30269 123 3PY -0.03224 -0.29414 0.07702 0.05731 0.16113 124 3PZ -0.00216 -0.16017 -0.11960 -0.24003 0.11625 125 4XX -0.15107 0.14270 0.05862 -0.09929 -0.17790 126 4YY 0.16369 -0.05055 0.05736 0.29475 0.13280 127 4ZZ 0.03808 -0.03356 -0.16281 -0.19915 -0.07036 128 4XY 0.14574 -0.00777 -0.00785 -0.01372 0.13621 129 4XZ -0.18317 0.01111 0.14631 0.23179 -0.05104 130 4YZ 0.06950 -0.20890 -0.20589 -0.44107 0.18342 131 14 N 1S -0.03555 0.01924 -0.01665 -0.03345 -0.05960 132 2S -0.42495 0.11128 -0.02237 -0.37117 -0.45276 133 2PX 0.00290 0.03105 -0.06407 0.00316 -0.04567 134 2PY 0.02671 0.03978 -0.06705 -0.03763 -0.10188 135 2PZ 0.00463 0.01395 0.00058 0.01885 -0.00020 136 3S 2.05201 -0.59670 0.60077 1.69770 2.60852 137 3PX -0.45288 0.06979 -0.24174 -0.70338 -0.83881 138 3PY -0.76264 0.55410 -0.31601 -0.60641 -1.09518 139 3PZ -0.26339 0.08008 -0.06436 -0.12518 -0.24556 140 4XX 0.11361 0.28306 -0.30813 -0.03729 -0.25223 141 4YY 0.01935 -0.39713 0.32910 0.23716 0.50018 142 4ZZ -0.16856 0.13022 -0.04203 -0.20909 -0.31223 143 4XY 0.15631 -0.21545 0.19220 0.29187 0.35654 144 4XZ 0.17214 -0.01672 -0.10958 -0.09998 0.05244 145 4YZ 0.48396 -0.02209 0.05264 0.18856 0.33366 146 15 H 1S -0.16830 -0.13426 0.21508 0.05652 0.09079 147 2S 0.06303 -0.01582 -0.01440 0.10955 0.07912 148 16 H 1S -0.21340 -0.02915 -0.08983 -0.19824 -0.25476 149 2S 0.11755 -0.07617 0.05600 0.02633 0.15447 131 132 133 134 135 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.66113 2.69001 2.73999 2.74814 2.79869 1 1 C 1S -0.01398 0.02491 -0.02219 -0.00130 -0.13128 2 2S 0.04883 -0.08214 0.18967 0.20707 -0.68982 3 2PX -0.09657 0.02850 -0.17688 -0.07474 -0.11905 4 2PY 0.00565 0.01107 0.18603 -0.36095 -0.04971 5 2PZ 0.01128 0.00701 -0.02068 0.04620 0.00506 6 3S 0.97480 -0.38246 1.01934 -0.42018 8.42572 7 3PX -1.47903 1.20083 -0.52860 -0.02907 -2.66331 8 3PY 0.21378 0.05718 1.47549 -1.92851 -0.18327 9 3PZ -0.08125 -0.06828 -0.09905 0.21189 0.09815 10 4XX -0.36596 0.33282 0.04535 0.02489 0.48064 11 4YY 0.50930 -0.41234 0.16796 0.02427 0.14075 12 4ZZ -0.10790 0.13654 -0.11191 -0.01135 -0.66368 13 4XY -0.02352 -0.01858 -0.12635 0.36682 0.18075 14 4XZ 0.14321 0.06733 0.02594 -0.02174 -0.03661 15 4YZ 0.19936 0.42885 -0.09380 -0.01827 -0.06826 16 2 C 1S 0.02527 -0.02186 0.02356 -0.08041 0.07161 17 2S 0.13468 0.00652 0.12990 -0.08009 0.53011 18 2PX -0.16820 0.14336 -0.23134 -0.29315 -0.04647 19 2PY 0.13556 -0.14021 0.08788 -0.08502 0.07136 20 2PZ -0.01431 0.00853 0.00542 0.02427 0.00564 21 3S -1.65603 0.68471 -0.99544 3.77477 -5.75170 22 3PX 0.42381 -0.30321 -1.07263 -0.74709 1.43648 23 3PY 0.91855 -0.37756 1.33140 -1.13182 2.98515 24 3PZ -0.06652 0.06313 -0.17028 0.12588 -0.42691 25 4XX -0.10309 0.15912 0.40492 0.66070 -0.07067 26 4YY -0.00996 -0.04651 -0.45780 -0.20552 -0.29223 27 4ZZ 0.12375 -0.16342 0.13411 -0.45318 0.34237 28 4XY 0.15549 -0.17473 0.58339 -0.35391 -0.07899 29 4XZ -0.23454 -0.23546 -0.04207 0.01808 0.00167 30 4YZ 0.09174 0.13494 0.03962 -0.02862 0.10855 31 3 C 1S -0.01215 -0.00956 -0.00273 0.05928 -0.07390 32 2S -0.20287 0.01081 -0.04625 0.17039 -0.49511 33 2PX 0.09788 -0.19059 -0.17301 -0.41629 -0.01781 34 2PY 0.07845 -0.11506 -0.00171 -0.12123 -0.12126 35 2PZ -0.01424 0.01175 0.00189 0.01902 0.01059 36 3S 1.53455 -0.06674 -0.39433 -2.41235 5.82190 37 3PX 0.22542 -0.05795 -0.78660 -1.33573 1.26871 38 3PY -0.85248 -0.09218 -0.67164 0.94274 -3.07686 39 3PZ 0.06926 0.00394 0.10599 -0.07482 0.35364 40 4XX -0.21491 0.11645 -0.32373 -0.70887 0.00021 41 4YY 0.29206 -0.11703 0.24542 0.38330 0.41335 42 4ZZ -0.04294 -0.02769 -0.01381 0.35350 -0.34820 43 4XY -0.19714 0.19736 0.55448 -0.09089 -0.04488 44 4XZ -0.19486 -0.26165 -0.02613 0.03344 -0.00718 45 4YZ -0.14049 -0.11314 -0.02609 -0.00586 -0.11037 46 4 C 1S 0.01867 0.02102 0.01240 -0.00362 0.06834 47 2S 0.19260 -0.07391 -0.20072 -0.17876 0.47398 48 2PX -0.03147 -0.07148 -0.20052 -0.08388 -0.11410 49 2PY 0.05517 -0.01486 -0.18188 0.21918 -0.07652 50 2PZ -0.00488 0.00375 0.02615 -0.02167 0.01361 51 3S -1.84503 -0.31286 -0.50650 0.58455 -5.97828 52 3PX -0.88370 -0.19030 0.25502 0.60504 -3.27347 53 3PY 0.06123 -0.00041 -0.10188 -0.15694 -0.22222 54 3PZ 0.02697 0.01191 0.00165 0.00155 0.08934 55 4XX -0.53267 0.37047 -0.01204 0.05275 -0.35923 56 4YY 0.28448 -0.49289 -0.15423 -0.07770 -0.04961 57 4ZZ 0.16418 0.16913 0.06884 -0.01322 0.32618 58 4XY 0.07162 -0.02856 0.03019 -0.23061 -0.17623 59 4XZ 0.01520 -0.00213 0.00091 0.02130 0.03568 60 4YZ -0.25074 -0.17281 0.05685 0.01089 0.03298 61 5 C 1S -0.02132 -0.00582 0.04680 -0.01402 -0.07659 62 2S -0.17746 0.01919 0.03407 -0.01066 -0.59556 63 2PX 0.12073 -0.20422 -0.44488 0.06877 0.09195 64 2PY -0.04537 0.12690 0.08738 -0.10138 -0.01551 65 2PZ -0.00108 -0.00373 0.00053 0.00888 0.00337 66 3S 1.89011 -0.19933 -1.85924 -0.47421 5.87648 67 3PX 0.35883 -0.10436 -1.31247 -0.21076 1.94793 68 3PY 0.85156 0.04301 -0.20150 0.31523 2.96752 69 3PZ -0.10361 -0.01269 0.04844 -0.03117 -0.35809 70 4XX -0.15084 0.08684 -0.77617 0.06744 0.21038 71 4YY 0.29918 -0.09482 0.45565 -0.08542 0.19246 72 4ZZ -0.11000 -0.01916 0.28867 -0.09709 -0.37187 73 4XY 0.09856 -0.17915 -0.05826 -0.50228 0.20697 74 4XZ 0.18226 0.23980 0.00425 0.04345 -0.02320 75 4YZ -0.18736 -0.12889 -0.00388 0.00840 -0.08379 76 6 C 1S 0.02360 -0.02740 -0.04911 0.04755 0.09691 77 2S 0.13001 -0.00453 0.02827 0.05377 0.52076 78 2PX -0.13429 0.14032 -0.39049 -0.01828 -0.02017 79 2PY -0.09580 0.14389 0.00068 -0.11399 -0.17223 80 2PZ 0.02724 -0.00818 0.00454 0.00652 0.00921 81 3S -1.56116 0.95168 2.38115 -1.49591 -6.76253 82 3PX 0.72827 -0.29578 -0.99162 -0.90773 1.40976 83 3PY -0.78472 0.45194 0.17630 -0.96916 -3.36650 84 3PZ 0.08230 -0.00246 0.00212 0.12005 0.30477 85 4XX -0.18381 0.21947 0.79347 -0.01587 -0.13936 86 4YY 0.11652 -0.06064 -0.48969 -0.20002 -0.41744 87 4ZZ 0.09011 -0.21500 -0.28386 0.28067 0.49626 88 4XY -0.17681 0.20319 -0.06958 -0.68063 0.02102 89 4XZ 0.23250 0.23310 -0.05735 0.07040 0.03569 90 4YZ 0.18128 0.17045 -0.00076 0.07014 0.10567 91 7 H 1S -0.09384 0.07563 -0.10219 0.12009 0.07193 92 2S -0.18483 0.11854 -0.13315 0.11734 -0.78575 93 8 H 1S -0.14931 0.12100 0.19008 -0.14960 -0.07901 94 2S 0.24319 -0.02008 -0.00788 -0.28837 0.79194 95 9 H 1S 0.27639 -0.20149 0.05501 0.00682 0.08793 96 2S -0.30328 0.03417 0.04763 0.13817 -0.74942 97 10 H 1S -0.12981 0.10621 -0.04620 0.25864 -0.05930 98 2S 0.23532 -0.02631 -0.17933 -0.05035 0.84844 99 11 H 1S -0.15089 0.08456 0.05444 -0.15058 0.12485 100 2S -0.14545 0.08758 -0.00917 0.03176 -0.89379 101 12 C 1S -0.04525 0.03198 -0.00448 -0.00159 0.08841 102 2S 0.09367 0.05188 -0.00036 -0.31981 0.24212 103 2PX -0.08340 0.14766 0.04640 -0.12147 0.15335 104 2PY 0.19267 -0.12851 -0.07135 -0.02280 -0.23748 105 2PZ 0.12297 0.05661 -0.01855 -0.00362 -0.07005 106 3S 1.55082 -0.71738 0.36029 -0.47094 -1.13615 107 3PX -0.24775 0.61266 -0.33993 -0.56623 0.86966 108 3PY 0.48820 -0.18159 -0.74149 0.02333 -0.63271 109 3PZ 0.19791 0.07424 -0.07012 -0.12394 -0.16846 110 4XX 0.03412 0.06177 -0.01939 -0.05749 0.03866 111 4YY 0.29034 0.05849 0.04752 0.00063 -0.25973 112 4ZZ -0.39544 -0.05871 -0.01528 0.08178 0.42265 113 4XY 0.14687 -0.01380 0.05435 -0.12630 -0.06156 114 4XZ 0.24563 0.09382 -0.00676 0.03046 -0.06408 115 4YZ -0.26134 -0.55142 0.08499 -0.02355 -0.08431 116 13 O 1S 0.00029 0.00074 0.00557 -0.00206 -0.00663 117 2S -0.05578 0.17278 0.05143 -0.13377 0.33794 118 2PX -0.01363 -0.01177 0.03340 -0.00841 -0.02444 119 2PY -0.00968 0.06232 0.00445 -0.01601 0.10444 120 2PZ -0.00636 0.00323 -0.00046 -0.02217 0.01689 121 3S 0.13206 -0.37255 -0.44251 0.42603 -0.70683 122 3PX 0.04917 -0.05979 0.08885 0.06804 -0.06462 123 3PY 0.12428 -0.18166 -0.13735 0.21812 -0.42972 124 3PZ -0.16894 -0.24959 -0.01608 0.10053 -0.03585 125 4XX -0.12566 0.14775 0.04085 -0.10841 0.18866 126 4YY 0.27955 -0.03333 -0.03328 0.15802 -0.33195 127 4ZZ -0.14118 -0.09910 0.00301 -0.04688 0.08116 128 4XY -0.00892 -0.07107 0.13513 -0.01812 0.01545 129 4XZ 0.20185 0.23575 -0.02012 -0.01819 -0.04665 130 4YZ -0.29040 -0.40793 0.02047 0.05325 -0.02982 131 14 N 1S 0.02431 -0.00271 0.00218 -0.02236 -0.02588 132 2S 0.16717 -0.00518 -0.12622 -0.22635 -0.13470 133 2PX 0.04193 -0.01972 0.03523 0.03388 -0.04405 134 2PY 0.06473 -0.02505 0.02336 -0.02587 -0.06363 135 2PZ 0.02166 0.01624 0.02350 0.00518 -0.00443 136 3S -0.94860 0.06825 0.45896 0.80707 0.83050 137 3PX 0.25304 -0.06338 -0.17527 -0.39807 -0.43669 138 3PY 0.49584 -0.03540 -0.14294 -0.34393 -0.25111 139 3PZ 0.13153 0.01703 -0.09761 -0.06079 -0.07055 140 4XX -0.10313 0.14427 0.01506 -0.05603 0.24749 141 4YY -0.08601 -0.03527 0.01675 0.18632 -0.09131 142 4ZZ 0.18724 -0.10748 0.01435 -0.14700 -0.19079 143 4XY -0.26948 0.16751 -0.04732 0.09889 0.27578 144 4XZ -0.19604 -0.08027 0.01782 0.00311 0.11026 145 4YZ -0.09505 -0.17858 0.05580 0.13263 0.02120 146 15 H 1S 0.12140 -0.06195 -0.00597 0.03953 -0.13370 147 2S -0.02391 0.00391 0.05546 0.09720 0.06570 148 16 H 1S -0.07188 0.10946 -0.07183 -0.13042 0.04430 149 2S -0.04242 -0.04685 0.08822 0.05092 -0.01953 136 137 138 139 140 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.87229 2.97722 3.06146 3.15301 3.41894 1 1 C 1S -0.05247 -0.04000 -0.06506 -0.00211 0.05100 2 2S -0.14185 -0.06062 0.00385 -0.01725 0.11204 3 2PX 0.01670 0.05371 0.23228 -0.01553 0.15468 4 2PY -0.07267 0.13763 0.03731 0.33696 -0.00622 5 2PZ 0.00011 -0.00990 -0.00267 -0.04116 0.00447 6 3S 2.75013 1.66133 2.60784 0.14219 -3.50110 7 3PX -0.81494 -0.33512 -1.92837 0.37370 2.21290 8 3PY -0.45794 1.06780 0.45612 1.24220 -0.01811 9 3PZ 0.02418 -0.21962 0.01330 -0.16342 -0.02819 10 4XX 0.21836 0.19304 0.40752 -0.07190 0.53777 11 4YY -0.02932 -0.09906 -0.20746 0.05262 -0.74345 12 4ZZ -0.24654 -0.17388 -0.29474 -0.00772 0.20584 13 4XY -0.31643 -0.22298 -0.12026 -0.97750 -0.01665 14 4XZ -0.03251 0.03880 0.03117 0.04104 0.00041 15 4YZ -0.01959 -0.02130 -0.04937 0.01265 0.10898 16 2 C 1S 0.03865 0.03325 0.03986 -0.00020 -0.06959 17 2S 0.09508 0.19357 0.23222 -0.08059 -0.01547 18 2PX 0.14824 -0.04253 0.06525 -0.29409 -0.04106 19 2PY 0.10814 0.04281 0.00736 0.26874 -0.09443 20 2PZ -0.00812 0.00447 0.00194 -0.02320 0.01124 21 3S -2.45117 -1.69718 -3.18769 0.23052 3.58624 22 3PX 1.05489 -0.62528 0.87823 -1.19488 -1.03469 23 3PY 0.70351 1.20885 1.63104 0.57440 -1.72492 24 3PZ -0.11881 -0.11112 -0.21161 -0.05817 0.22894 25 4XX -0.17556 0.10036 -0.05810 0.48580 0.33512 26 4YY -0.13921 -0.23600 -0.14414 -0.55218 -0.16687 27 4ZZ 0.20649 0.17066 0.18047 0.00103 -0.29043 28 4XY -0.17624 0.17118 0.04344 0.21012 -0.57894 29 4XZ 0.02630 -0.01540 0.01248 -0.03472 0.05929 30 4YZ 0.06357 0.02696 0.02007 0.08396 -0.00321 31 3 C 1S -0.01219 -0.02489 -0.04648 0.01160 0.06801 32 2S -0.25716 -0.06657 -0.17914 -0.05469 0.03279 33 2PX 0.20402 -0.10758 -0.03836 -0.24546 -0.04435 34 2PY 0.21579 -0.10822 -0.10606 -0.05809 0.08274 35 2PZ -0.02893 0.01141 0.01395 0.00977 -0.00817 36 3S 1.22127 1.22493 3.22247 -0.60130 -3.61627 37 3PX 1.63699 -0.37337 0.77537 -1.01161 -0.93871 38 3PY -0.26193 -1.13034 -1.62009 -0.32761 1.76853 39 3PZ 0.01100 0.13721 0.17411 0.06317 -0.19129 40 4XX 0.40634 -0.07447 0.18483 -0.37140 -0.37286 41 4YY -0.39119 0.18783 0.01093 0.30744 0.20535 42 4ZZ -0.05273 -0.11859 -0.19839 0.05823 0.28122 43 4XY -0.44289 0.25133 0.19395 0.09889 -0.53321 44 4XZ 0.04240 -0.02898 -0.02327 0.00030 0.07550 45 4YZ 0.04659 -0.04420 -0.02525 -0.03895 0.01907 46 4 C 1S 0.02101 0.01730 0.04357 -0.00826 -0.06973 47 2S 0.10732 0.05802 0.17260 -0.01864 -0.04658 48 2PX -0.03485 -0.03623 -0.06030 0.00417 0.09561 49 2PY 0.46321 -0.20494 -0.03607 -0.17548 -0.00573 50 2PZ -0.04949 0.02170 0.00747 0.01755 -0.00371 51 3S -1.73442 -1.16875 -3.01016 0.40018 3.68296 52 3PX -0.87543 -0.66009 -1.80690 0.24284 2.04058 53 3PY 1.66093 -0.82879 -0.18463 -0.91255 -0.05069 54 3PZ -0.16036 0.11151 0.05310 0.09637 -0.03675 55 4XX 0.00612 0.05129 0.16830 -0.06453 -0.45408 56 4YY -0.12291 -0.12576 -0.34525 0.09455 0.62577 57 4ZZ 0.09794 0.07599 0.17738 -0.03678 -0.28120 58 4XY 0.79637 -0.30941 -0.09139 -0.31447 0.02771 59 4XZ -0.08464 0.03750 0.01143 0.03431 -0.00072 60 4YZ 0.00067 0.03221 0.07645 -0.01199 -0.11462 61 5 C 1S -0.03013 -0.01221 -0.05029 0.00567 0.06954 62 2S -0.01712 -0.06084 -0.18724 0.07282 0.03337 63 2PX -0.22521 0.09273 0.06800 0.23478 -0.06041 64 2PY 0.28332 -0.04152 0.05824 -0.10476 -0.07634 65 2PZ -0.02220 0.00254 -0.01142 0.00789 0.00957 66 3S 1.90445 0.98167 3.42526 -0.39705 -3.68509 67 3PX -0.82967 0.94865 1.33437 0.66295 -1.04735 68 3PY 1.58004 -0.01639 1.36439 -0.70996 -1.74671 69 3PZ -0.15476 -0.03387 -0.15711 0.04678 0.20421 70 4XX -0.38425 0.24533 0.32422 0.27924 -0.34163 71 4YY 0.56324 -0.21200 -0.10349 -0.27321 0.16492 72 4ZZ -0.13967 -0.04990 -0.22074 0.01929 0.29163 73 4XY -0.42920 0.11024 -0.14152 0.17469 0.57516 74 4XZ 0.05441 -0.02271 -0.00642 -0.02525 -0.04215 75 4YZ -0.07660 0.01617 -0.00697 0.03136 0.00300 76 6 C 1S 0.01209 -0.00046 0.04490 -0.00731 -0.07183 77 2S 0.26374 0.06429 0.24169 0.02427 -0.02525 78 2PX -0.13446 0.14861 0.15897 0.25823 -0.04549 79 2PY 0.06710 0.03305 0.04925 0.24886 0.08702 80 2PZ -0.01510 -0.01013 -0.00242 -0.03753 -0.00519 81 3S -1.23111 -0.74778 -3.19970 0.52096 3.70027 82 3PX -0.52851 1.02775 1.40373 0.77508 -0.98423 83 3PY -1.27425 0.07205 -1.40528 0.75226 1.81292 84 3PZ 0.16076 0.01380 0.07494 -0.06519 -0.15499 85 4XX 0.19479 -0.14904 -0.22428 -0.38078 0.39630 86 4YY -0.15017 0.07194 0.02151 0.50742 -0.23091 87 4ZZ 0.04625 0.00467 0.20399 -0.03558 -0.29674 88 4XY -0.17948 0.19158 0.04255 0.29853 0.55988 89 4XZ 0.02052 -0.01306 -0.01154 -0.01730 -0.07320 90 4YZ 0.01744 0.00620 0.00757 -0.07230 -0.01750 91 7 H 1S 0.12733 0.03178 -0.02528 0.05814 0.25512 92 2S -0.34047 -0.13008 -0.43770 -0.05239 0.32790 93 8 H 1S -0.00157 0.06151 0.09224 -0.03264 -0.24579 94 2S 0.24470 0.17744 0.36408 -0.01443 -0.32670 95 9 H 1S -0.00970 -0.04718 -0.14553 0.03447 0.24207 96 2S -0.19177 -0.11903 -0.34834 0.04840 0.33797 97 10 H 1S 0.02875 0.00870 0.09306 -0.01175 -0.25044 98 2S 0.19439 0.08016 0.37347 -0.04796 -0.33246 99 11 H 1S -0.04302 0.00871 -0.04708 0.00940 0.25361 100 2S -0.16291 -0.02471 -0.42086 0.04918 0.35505 101 12 C 1S 0.01421 -0.01589 0.01493 0.00898 0.02645 102 2S -0.38044 -1.14891 0.43340 0.17622 -0.25648 103 2PX -0.10477 -0.44878 0.29772 0.09420 0.15456 104 2PY 0.13011 0.99553 -0.23141 -0.33627 0.01762 105 2PZ 0.03011 0.23728 -0.04230 -0.06582 0.01187 106 3S -1.05796 -1.50678 0.93083 -0.32113 -0.54971 107 3PX 0.04349 -0.18607 -0.41067 0.28127 0.14648 108 3PY 0.16687 1.12062 -0.24122 -0.14798 -0.04351 109 3PZ 0.06667 0.31208 -0.07255 0.03647 -0.00291 110 4XX -0.20690 -0.10762 -0.90826 -0.00071 -0.24680 111 4YY 0.01098 -0.22613 0.97992 0.01151 0.36910 112 4ZZ 0.21729 0.36411 -0.04080 -0.04049 0.11306 113 4XY -0.39842 0.56473 0.15150 -0.79631 0.15428 114 4XZ -0.05114 0.13850 0.07671 -0.08048 0.02692 115 4YZ -0.08573 -0.18047 0.26430 -0.02220 0.03291 116 13 O 1S -0.00599 -0.02074 -0.00126 -0.00525 0.01023 117 2S -0.45581 -0.80517 0.07329 -0.08883 -0.06007 118 2PX 0.07322 -0.09567 0.10390 0.09318 0.03494 119 2PY -0.09420 0.19535 -0.15805 -0.21926 -0.01364 120 2PZ -0.02823 0.05009 -0.03682 -0.04917 -0.00551 121 3S 1.06516 2.91515 -0.53341 -0.14950 -0.00197 122 3PX -0.38102 -0.82273 0.55193 -0.07362 0.06274 123 3PY 0.44182 1.48449 -0.17514 -0.20999 0.06689 124 3PZ 0.09279 0.30124 -0.04923 -0.09074 0.00903 125 4XX 0.08567 -0.16873 -0.44723 0.21524 -0.09618 126 4YY 0.11249 0.95785 0.11549 -0.44077 0.17149 127 4ZZ -0.22349 -0.45290 0.09480 -0.02772 0.01348 128 4XY -0.24811 -0.83972 0.66088 0.04383 0.10319 129 4XZ -0.05717 -0.17498 0.16020 0.02429 0.03182 130 4YZ 0.05431 0.36609 -0.01681 -0.17112 0.02683 131 14 N 1S -0.02767 -0.00601 0.02645 -0.01459 0.02888 132 2S 0.07183 0.12161 -0.14950 0.09840 -0.10903 133 2PX -0.06252 0.03011 0.10600 -0.06374 0.05009 134 2PY -0.11757 0.00761 0.13599 -0.15222 0.05239 135 2PZ -0.01549 0.00672 0.02861 -0.01727 0.01633 136 3S 0.33093 -0.36231 0.02179 0.05673 -0.12153 137 3PX -0.18515 0.16838 0.16091 -0.19879 0.04463 138 3PY -0.17979 0.14552 0.15118 -0.10485 0.04062 139 3PZ -0.05696 0.00095 0.08325 -0.08136 0.01169 140 4XX -0.30140 -0.06099 -0.27122 -0.24674 0.01649 141 4YY 0.27097 -0.09517 0.17882 0.29631 0.09119 142 4ZZ -0.06983 0.00978 0.17957 -0.03576 0.10295 143 4XY 0.12393 -0.05411 -0.47570 0.13858 -0.12723 144 4XZ -0.02283 -0.00604 -0.15382 -0.00210 -0.03756 145 4YZ 0.12848 -0.02625 0.09966 0.12275 0.00189 146 15 H 1S 0.17390 0.02985 0.09837 0.17339 0.00220 147 2S -0.02439 -0.01769 -0.12350 0.00830 -0.01062 148 16 H 1S -0.10119 0.01593 -0.26602 -0.07709 -0.06041 149 2S 0.05275 -0.01926 0.05942 0.09784 0.04247 141 142 143 144 145 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 3.82271 4.02455 4.08128 4.10791 4.13972 1 1 C 1S 0.01475 0.24074 -0.05316 0.03688 -0.19375 2 2S 0.04699 -1.49052 0.44071 -0.23588 1.28941 3 2PX 0.06188 -0.04627 -0.09415 -0.00959 -0.07604 4 2PY -0.01499 0.02807 0.03860 -0.17235 -0.00039 5 2PZ 0.00150 -0.00044 -0.00136 0.01806 0.00548 6 3S -0.55325 -0.52605 -0.11399 0.01423 -0.07306 7 3PX -0.42151 -0.67368 0.33133 0.08466 0.10321 8 3PY 0.61464 -1.06660 -0.43230 0.10830 -1.14726 9 3PZ 0.02691 -0.05725 -0.02503 0.01590 -0.05933 10 4XX 0.08373 0.78076 -0.24370 0.15377 -0.84208 11 4YY -0.03421 0.98033 -0.13776 0.12916 -0.63478 12 4ZZ 0.07049 0.95711 -0.20259 0.14414 -0.75396 13 4XY 0.03107 -0.02039 -0.02606 0.15029 0.02305 14 4XZ 0.01640 -0.02316 -0.00645 -0.01050 -0.02734 15 4YZ -0.02440 -0.02144 -0.00883 0.00259 -0.02151 16 2 C 1S -0.00456 0.06708 -0.16841 0.25702 -0.16608 17 2S 0.02432 -0.42002 1.12812 -1.58693 0.98013 18 2PX 0.00747 -0.05819 -0.08245 0.02779 0.13358 19 2PY -0.00782 0.07419 -0.00110 -0.06504 -0.04994 20 2PZ 0.00244 -0.00509 0.00167 0.00531 0.00061 21 3S 0.06307 0.07279 0.72183 -0.75703 1.49206 22 3PX -0.44116 0.49677 0.06654 0.04190 -0.00311 23 3PY 0.17863 -0.03915 -0.19459 0.08870 -0.48228 24 3PZ -0.02128 0.04435 0.04005 -0.01562 0.11653 25 4XX 0.05942 0.23862 -0.57092 0.94566 -0.71876 26 4YY -0.06184 0.16295 -0.67714 1.01331 -0.54921 27 4ZZ -0.00530 0.26042 -0.64750 0.99878 -0.62699 28 4XY -0.02427 0.06924 -0.00162 -0.02464 -0.03096 29 4XZ 0.00601 0.00005 0.00116 0.00156 0.01099 30 4YZ 0.00788 -0.01021 -0.00096 -0.00099 -0.02596 31 3 C 1S 0.00288 -0.00785 -0.25592 0.19168 0.10704 32 2S 0.11475 -0.02404 1.70731 -1.17092 -0.57427 33 2PX -0.00190 -0.03784 -0.01863 -0.10327 0.13764 34 2PY 0.00507 -0.00405 -0.05236 -0.08978 0.03923 35 2PZ 0.00113 0.00072 0.00672 0.01129 -0.00640 36 3S -0.61804 0.46954 0.43542 -0.54275 -0.64865 37 3PX -0.35213 0.22055 -0.00970 0.05445 -0.16497 38 3PY 0.14029 -0.09432 0.12920 0.10069 0.25518 39 3PZ -0.01317 -0.00598 -0.02084 -0.00944 -0.04630 40 4XX -0.08643 -0.02820 -0.95689 0.64637 0.47818 41 4YY -0.01976 0.00276 -0.95766 0.79667 0.29909 42 4ZZ 0.01022 -0.02874 -0.99487 0.74693 0.40792 43 4XY -0.01559 0.01529 0.05233 0.05274 -0.04986 44 4XZ 0.00380 -0.00119 -0.00718 -0.00399 0.00305 45 4YZ 0.00712 -0.00431 -0.00621 -0.00785 0.01482 46 4 C 1S -0.00642 -0.01697 -0.26545 -0.08100 0.22128 47 2S -0.00697 0.11892 1.74163 0.50961 -1.33755 48 2PX 0.00811 -0.01881 0.04089 -0.01136 0.06473 49 2PY -0.00371 0.01087 0.02572 -0.17655 -0.03553 50 2PZ 0.00133 -0.00398 -0.00486 0.01982 -0.00155 51 3S 0.35344 -0.30685 0.66325 0.20348 -0.64238 52 3PX 0.30489 -0.18951 0.02368 -0.00199 -0.01943 53 3PY -0.07415 0.09974 0.01879 0.12288 0.13639 54 3PZ 0.00313 0.01000 0.00261 -0.01552 0.00480 55 4XX -0.02342 -0.06089 -1.02028 -0.31593 0.84679 56 4YY 0.02996 -0.09350 -0.94273 -0.30017 0.88394 57 4ZZ -0.01839 -0.07361 -1.02781 -0.31541 0.85951 58 4XY -0.00382 0.00766 0.02235 -0.13851 -0.02574 59 4XZ 0.00013 0.00178 -0.00192 0.01469 0.00580 60 4YZ -0.00571 0.00206 -0.01141 0.00199 -0.00210 61 5 C 1S 0.00513 -0.00722 -0.19629 -0.27775 -0.01281 62 2S 0.09253 -0.05101 1.32979 1.69889 0.12491 63 2PX -0.00603 -0.02919 -0.03125 0.03350 0.16806 64 2PY -0.00156 -0.00103 0.06860 -0.05154 -0.09060 65 2PZ 0.00356 0.00246 -0.00629 0.00489 0.00706 66 3S -0.70306 0.65957 0.35093 0.85462 -0.03582 67 3PX -0.27436 0.17043 -0.02458 0.04927 -0.21380 68 3PY -0.24184 0.33793 -0.05581 0.12209 0.10293 69 3PZ 0.02077 -0.06461 -0.00078 -0.01125 -0.02895 70 4XX -0.05890 -0.03391 -0.75706 -0.99556 0.04264 71 4YY -0.01846 0.02111 -0.70918 -1.07137 -0.16639 72 4ZZ 0.01552 -0.01818 -0.75980 -1.07929 -0.04731 73 4XY 0.02967 -0.02051 -0.06061 0.00970 0.05206 74 4XZ -0.00432 -0.00273 0.00500 -0.00269 -0.01170 75 4YZ 0.00206 -0.00373 -0.00431 -0.00141 0.01368 76 6 C 1S -0.00679 0.07602 -0.09701 -0.21356 -0.24524 77 2S 0.08468 -0.48666 0.69055 1.34664 1.48780 78 2PX 0.02833 -0.10281 -0.08372 -0.10010 0.05135 79 2PY 0.00814 -0.07881 0.02106 -0.07442 0.00268 80 2PZ -0.01041 -0.00412 -0.00348 0.01121 -0.01007 81 3S 0.59489 -1.05732 0.07630 0.50502 0.41799 82 3PX -0.30873 0.25181 -0.01721 0.05593 -0.25617 83 3PY 0.10566 -0.58201 -0.06094 0.07056 -0.15212 84 3PZ -0.00175 0.12023 0.02889 -0.01881 0.08132 85 4XX 0.02069 0.28661 -0.31070 -0.74717 -0.97642 86 4YY -0.09208 0.20136 -0.39420 -0.87285 -0.88522 87 4ZZ -0.01200 0.28583 -0.37360 -0.83335 -0.94764 88 4XY 0.02922 -0.09366 -0.00037 -0.04291 0.00457 89 4XZ -0.00758 0.00597 -0.00191 0.00227 -0.00006 90 4YZ -0.00423 0.01988 0.00721 0.00250 0.00384 91 7 H 1S 0.04305 -0.07612 0.07546 -0.10572 0.05345 92 2S -0.00722 -0.02838 -0.10003 0.15667 -0.01636 93 8 H 1S 0.00305 -0.00059 0.11051 -0.07837 -0.04977 94 2S -0.07766 0.03542 -0.22929 0.12042 -0.00854 95 9 H 1S 0.02972 -0.00326 0.11974 0.03217 -0.08191 96 2S 0.06566 -0.04577 -0.20233 -0.06145 0.15551 97 10 H 1S -0.00590 0.01291 0.09111 0.11510 0.01353 98 2S -0.08327 0.08649 -0.17222 -0.16566 -0.02178 99 11 H 1S 0.04562 -0.06127 0.05293 0.08651 0.10748 100 2S -0.01373 -0.15725 -0.09896 -0.13477 -0.20046 101 12 C 1S -0.07566 0.25509 0.01900 0.01070 0.05225 102 2S 0.50456 -1.99060 -0.17018 0.02018 -0.60968 103 2PX 0.13237 0.12571 -0.01394 0.01490 -0.04517 104 2PY 0.12733 -0.03912 0.00117 -0.02584 0.00116 105 2PZ 0.01757 -0.01239 -0.00200 -0.00348 -0.00482 106 3S -1.14134 -0.89054 -0.45713 0.10201 -0.91506 107 3PX -1.42419 -0.49802 0.09163 0.15725 -0.23385 108 3PY -1.28707 2.07103 0.69497 -0.26413 1.93775 109 3PZ -0.25703 0.40724 0.14323 -0.08224 0.38233 110 4XX -0.31694 1.06960 0.13693 -0.00571 0.44729 111 4YY -0.07469 1.39586 0.10019 0.02085 0.34495 112 4ZZ -0.26256 1.05787 0.09439 0.01697 0.27189 113 4XY 0.16812 -0.02668 -0.01862 -0.00469 -0.03870 114 4XZ 0.02266 -0.00466 -0.00265 0.00099 -0.00567 115 4YZ 0.03236 0.09199 0.00783 0.00116 0.02912 116 13 O 1S -0.05485 -0.33436 -0.09041 0.05272 -0.25944 117 2S 0.08747 -0.42208 -0.10857 0.06866 -0.33450 118 2PX -0.02871 0.16781 0.02792 -0.01215 0.07572 119 2PY 0.00799 -0.26838 -0.04352 0.02078 -0.13313 120 2PZ -0.00187 -0.06060 -0.01078 0.00156 -0.03589 121 3S 0.34739 4.46805 1.27989 -0.73730 3.73435 122 3PX 0.30273 -0.48685 -0.19039 0.09213 -0.47542 123 3PY 0.20652 0.66811 0.20351 -0.16844 0.62278 124 3PZ 0.04878 0.16234 0.05263 -0.02653 0.16757 125 4XX -0.29414 -1.12706 -0.29115 0.16676 -0.85172 126 4YY -0.10731 -1.14384 -0.29535 0.14607 -0.83693 127 4ZZ -0.14346 -1.11576 -0.29568 0.18767 -0.84584 128 4XY 0.05545 -0.00253 -0.03175 0.03101 -0.07236 129 4XZ 0.01234 0.00188 -0.00905 0.00517 -0.02190 130 4YZ 0.00741 -0.00111 0.00298 -0.01012 0.01109 131 14 N 1S -0.50490 0.01308 0.02628 -0.00607 0.03697 132 2S 0.81441 0.17080 0.03726 -0.02307 0.13181 133 2PX 0.04769 0.05920 -0.00898 0.00991 -0.00754 134 2PY 0.09949 0.09705 -0.00630 0.00762 0.00408 135 2PZ -0.01317 0.00822 -0.00137 -0.00176 -0.00335 136 3S 5.03478 -0.95872 -0.55375 0.14333 -1.14517 137 3PX -0.28335 0.51191 0.17536 -0.09956 0.48298 138 3PY -0.85810 0.31130 0.13480 -0.01670 0.26384 139 3PZ -0.05438 0.08205 0.01835 0.01710 0.04494 140 4XX -1.58405 -0.09727 0.04695 -0.00127 0.02298 141 4YY -1.53775 -0.15263 0.04699 -0.01145 0.02605 142 4ZZ -1.63999 0.06584 0.09436 -0.02734 0.13487 143 4XY 0.00721 -0.17856 -0.01908 0.00721 -0.06158 144 4XZ 0.01179 -0.03112 0.00178 -0.00632 0.00396 145 4YZ 0.01570 -0.07701 -0.02076 0.01056 -0.05633 146 15 H 1S 0.07671 0.02600 0.00515 0.00290 0.00783 147 2S -0.55281 -0.09251 -0.01647 0.01546 -0.06182 148 16 H 1S 0.13374 0.06401 0.02635 -0.02429 0.08844 149 2S -0.47066 -0.02141 0.01172 -0.00997 -0.00554 146 147 148 149 (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 4.31473 4.33279 4.47714 4.70683 1 1 C 1S -0.10774 -0.19488 0.12437 -0.26918 2 2S 0.67253 1.21542 -0.79094 1.36971 3 2PX 0.08994 0.10419 0.12291 0.08657 4 2PY 0.16931 -0.08222 0.01500 -0.00706 5 2PZ -0.01269 0.01439 0.00499 -0.00054 6 3S 0.27144 0.57349 -0.67567 3.85903 7 3PX -0.36177 -0.42299 -1.18103 -1.14376 8 3PY -1.03858 -1.09178 -1.48559 0.47081 9 3PZ -0.03050 -0.08186 -0.07285 0.01923 10 4XX -0.42361 -0.80051 0.72778 -1.18367 11 4YY -0.55643 -0.95988 0.42721 -1.32211 12 4ZZ -0.40201 -0.72979 0.48028 -0.93893 13 4XY -0.12499 0.06799 -0.02823 0.01345 14 4XZ -0.00640 -0.03450 -0.03473 0.01164 15 4YZ 0.01600 0.02574 0.00884 0.04420 16 2 C 1S -0.12310 0.23537 0.08619 0.19119 17 2S 0.68949 -1.40722 -0.40201 -0.90692 18 2PX 0.19514 0.02358 -0.05467 -0.07214 19 2PY -0.02343 -0.15652 0.01602 -0.14800 20 2PZ -0.00121 0.01398 -0.00182 0.01825 21 3S 1.51760 -0.55828 -0.22155 -3.54371 22 3PX -0.23049 0.08252 0.40540 0.65982 23 3PY -0.36893 -0.15288 0.01395 1.25639 24 3PZ 0.08964 0.08478 0.06137 -0.17129 25 4XX -0.63337 1.06439 0.47214 0.91105 26 4YY -0.43604 1.02488 0.20167 0.85634 27 4ZZ -0.44528 0.89547 0.32875 0.64061 28 4XY -0.01251 -0.14039 -0.05067 -0.15450 29 4XZ 0.00966 0.01575 0.00612 0.01208 30 4YZ -0.01261 -0.03272 -0.00359 -0.02380 31 3 C 1S 0.27330 -0.02083 -0.14601 -0.17846 32 2S -1.54321 0.19576 0.83658 0.79315 33 2PX 0.05937 -0.16903 -0.03555 -0.06735 34 2PY -0.13038 -0.06668 0.10692 0.11516 35 2PZ 0.01360 0.01060 -0.01239 -0.01136 36 3S -2.01830 -0.26463 1.39750 3.22619 37 3PX -0.25691 0.05557 0.16359 0.67813 38 3PY 0.50553 0.34130 -0.29970 -1.23511 39 3PZ -0.06489 -0.05982 0.01213 0.13228 40 4XX 1.21118 -0.24323 -0.74791 -0.85941 41 4YY 1.11198 -0.02486 -0.65007 -0.70934 42 4ZZ 1.01732 -0.08268 -0.52742 -0.60297 43 4XY 0.09758 0.05036 -0.13100 -0.12196 44 4XZ -0.01574 -0.00556 0.01778 0.02011 45 4YZ -0.01528 -0.00893 0.01748 0.01766 46 4 C 1S -0.12535 -0.19278 0.18265 0.16999 47 2S 0.70882 1.09489 -1.00129 -0.75918 48 2PX -0.07237 -0.10583 0.12540 0.13016 49 2PY -0.14971 0.11390 0.01950 -0.00794 50 2PZ 0.01567 -0.01296 -0.00986 -0.00086 51 3S 0.96199 1.50732 -1.84127 -3.09701 52 3PX 0.29528 0.44190 -0.54296 -1.36004 53 3PY 0.22410 -0.01365 0.12536 -0.00462 54 3PZ -0.01934 0.00846 0.01827 0.02671 55 4XX -0.49668 -0.75572 0.71038 0.62389 56 4YY -0.57737 -0.91603 0.95000 0.88310 57 4ZZ -0.46695 -0.71479 0.66004 0.57605 58 4XY -0.12107 0.08210 0.02077 0.00315 59 4XZ 0.01539 -0.00492 -0.00073 -0.00189 60 4YZ 0.01775 0.02243 -0.03756 -0.03934 61 5 C 1S -0.14069 0.23814 -0.12912 -0.18186 62 2S 0.84669 -1.34509 0.69548 0.82253 63 2PX -0.17457 0.02678 0.01365 -0.09234 64 2PY 0.00593 0.13563 -0.11433 -0.10710 65 2PZ 0.00404 -0.01388 0.01150 0.01386 66 3S 0.74631 -1.76063 1.51842 3.21037 67 3PX 0.10967 -0.28733 0.10540 0.76949 68 3PY 0.08525 -0.29907 0.62751 1.09809 69 3PZ -0.02649 0.01595 -0.08888 -0.12750 70 4XX -0.76323 1.02252 -0.61342 -0.88321 71 4YY -0.50584 1.01859 -0.57623 -0.73699 72 4ZZ -0.52328 0.88866 -0.45629 -0.61537 73 4XY 0.00907 -0.12086 0.11968 0.13534 74 4XZ 0.00276 0.00634 -0.01091 -0.00587 75 4YZ -0.00244 -0.01315 0.01283 0.01032 76 6 C 1S 0.27407 -0.04695 0.04189 0.20205 77 2S -1.60201 0.24656 -0.10829 -0.99159 78 2PX -0.09166 0.14811 -0.09783 -0.05824 79 2PY 0.11286 0.05164 -0.04995 0.15836 80 2PZ -0.01390 -0.01581 0.00054 -0.01238 81 3S -2.04352 -0.06600 -1.67882 -3.10117 82 3PX -0.06045 -0.47411 -0.00223 0.77169 83 3PY -0.47999 -0.25039 -0.81251 -1.06278 84 3PZ 0.09417 0.09975 0.15224 0.07018 85 4XX 1.28353 -0.27394 0.24737 0.99573 86 4YY 1.10526 -0.10774 0.01780 0.88369 87 4ZZ 1.02703 -0.17118 0.14562 0.68565 88 4XY 0.09447 0.04574 -0.00536 0.16086 89 4XZ -0.01542 0.00099 0.00015 -0.02280 90 4YZ -0.00030 0.00639 0.03261 -0.03055 91 7 H 1S 0.04854 -0.06720 -0.01121 -0.08880 92 2S -0.01572 0.24780 0.00018 -0.11040 93 8 H 1S -0.09750 -0.00412 0.03531 0.07825 94 2S 0.10455 -0.09788 -0.08159 0.15240 95 9 H 1S 0.04826 0.07145 -0.05177 -0.07415 96 2S -0.04525 -0.07341 0.05002 -0.14242 97 10 H 1S 0.04956 -0.07153 0.05164 0.07182 98 2S -0.10039 0.11759 0.00356 0.12870 99 11 H 1S -0.06782 0.04334 0.02127 -0.09879 100 2S 0.16173 -0.04962 -0.13951 -0.09263 101 12 C 1S -0.11374 -0.11183 -0.34702 0.16841 102 2S 0.34982 0.22705 1.51098 -0.87115 103 2PX -0.06413 -0.08812 -0.08700 -0.00770 104 2PY 0.06337 0.04761 0.12355 -0.05513 105 2PZ 0.01254 0.01178 0.03246 -0.01353 106 3S -0.29136 -0.56036 0.41327 -0.16673 107 3PX -0.59048 -0.71014 -1.44946 0.44588 108 3PY 1.50617 2.18694 2.78882 -0.70069 109 3PZ 0.31547 0.43685 0.55368 -0.13114 110 4XX -0.30427 -0.20106 -1.40026 0.84721 111 4YY -0.41886 -0.37575 -1.43838 0.77057 112 4ZZ -0.34201 -0.31500 -1.10400 0.53522 113 4XY 0.01195 -0.00674 0.04159 -0.02077 114 4XZ 0.00511 0.00015 0.01700 -0.01012 115 4YZ -0.03175 -0.02996 -0.09080 0.03553 116 13 O 1S -0.18650 -0.26695 -0.29813 0.06499 117 2S -0.30401 -0.43296 -0.58345 0.16044 118 2PX 0.01672 0.03703 -0.01290 0.02466 119 2PY -0.03055 -0.06292 0.03329 -0.05682 120 2PZ -0.00912 -0.02514 0.00022 -0.01278 121 3S 2.98975 4.24811 5.20041 -1.29686 122 3PX -0.39369 -0.56743 -0.71849 0.20065 123 3PY 0.67870 0.88201 1.30216 -0.40128 124 3PZ 0.15789 0.23065 0.32264 -0.10511 125 4XX -0.59124 -0.85164 -0.91415 0.18111 126 4YY -0.47615 -0.73310 -0.61804 0.04918 127 4ZZ -0.64107 -0.89739 -1.05823 0.25500 128 4XY -0.12671 -0.14936 -0.25783 0.09184 129 4XZ -0.02650 -0.03776 -0.05985 0.02746 130 4YZ 0.04542 0.04762 0.12823 -0.06702 131 14 N 1S 0.03349 0.05094 0.09315 -0.03224 132 2S 0.03772 0.06948 -0.04152 0.05599 133 2PX -0.03060 -0.03508 -0.08334 0.03667 134 2PY -0.04502 -0.04234 -0.12347 0.06599 135 2PZ -0.00335 -0.00696 -0.01749 0.01142 136 3S -0.82124 -1.26121 -1.77852 0.49549 137 3PX 0.34679 0.52757 0.65513 -0.14852 138 3PY 0.06138 0.10578 -0.01385 0.06184 139 3PZ -0.02276 -0.00534 -0.05938 0.03387 140 4XX 0.07521 0.10427 0.29010 -0.12554 141 4YY 0.13864 0.18014 0.48330 -0.22459 142 4ZZ 0.09918 0.15112 0.24279 -0.07278 143 4XY 0.01616 0.00959 0.09106 -0.05797 144 4XZ 0.02229 0.02243 0.04812 -0.02300 145 4YZ -0.01733 -0.03185 0.01642 -0.03360 146 15 H 1S -0.01434 -0.02013 -0.06010 0.02476 147 2S -0.01592 -0.03244 0.01634 -0.02163 148 16 H 1S 0.06869 0.09316 0.08773 -0.00698 149 2S 0.04443 0.07301 0.20184 -0.09219 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.05265 2 2S -0.06388 0.33292 3 2PX 0.00234 -0.00854 0.41338 4 2PY 0.00084 -0.00377 0.00200 0.43216 5 2PZ -0.00014 -0.00319 -0.00127 -0.00835 0.34581 6 3S -0.18320 0.28349 0.08359 -0.01235 0.00534 7 3PX -0.01773 0.04355 0.10470 0.01034 -0.00596 8 3PY -0.00042 0.00149 -0.00127 0.03730 0.00891 9 3PZ -0.00057 -0.00138 0.00096 0.01352 0.21917 10 4XX -0.01769 -0.00248 0.01425 -0.00118 -0.00099 11 4YY -0.01669 -0.00360 -0.01137 0.00136 -0.00002 12 4ZZ -0.01164 -0.01505 0.00020 -0.00031 0.00007 13 4XY -0.00008 0.00007 -0.00136 -0.01513 0.00045 14 4XZ -0.00003 0.00015 0.00026 0.00038 -0.00505 15 4YZ 0.00070 -0.00165 0.00082 0.00057 0.00032 16 2 C 1S 0.01708 -0.03406 0.03708 -0.07054 0.00607 17 2S -0.03381 0.05905 -0.07109 0.14168 -0.01376 18 2PX -0.03916 0.08184 -0.05901 0.14891 -0.00923 19 2PY 0.06815 -0.13877 0.13921 -0.23810 0.04739 20 2PZ -0.00724 0.01152 -0.01305 0.04811 0.20345 21 3S -0.00151 0.02792 -0.10205 0.17945 -0.00339 22 3PX -0.00169 0.00439 -0.00083 0.09623 -0.00651 23 3PY 0.00948 -0.03585 0.06089 -0.09048 0.02783 24 3PZ -0.00055 0.00054 -0.00820 0.02624 0.13648 25 4XX 0.00084 -0.00313 0.01129 -0.00181 0.00017 26 4YY -0.00447 0.00757 -0.01027 -0.00307 -0.00201 27 4ZZ 0.00197 -0.00441 0.00353 -0.00578 0.00250 28 4XY 0.00476 -0.00918 -0.00123 -0.01187 0.00191 29 4XZ -0.00054 0.00098 -0.00025 0.00244 0.00712 30 4YZ 0.00072 -0.00119 0.00170 -0.00163 -0.01075 31 3 C 1S -0.00329 0.00841 -0.01112 0.00970 -0.00047 32 2S 0.00838 -0.01899 0.02805 -0.02465 0.00188 33 2PX 0.01436 -0.03569 0.03727 -0.03234 0.00125 34 2PY -0.00620 0.01357 -0.01007 0.01638 -0.00481 35 2PZ 0.00018 -0.00080 0.00299 -0.00674 -0.02341 36 3S 0.00138 -0.01657 0.05947 -0.00145 -0.00473 37 3PX 0.00677 -0.01867 0.03999 -0.00268 -0.00451 38 3PY 0.00583 -0.00376 0.01056 -0.00106 -0.00529 39 3PZ -0.00112 0.00150 0.00055 -0.00665 -0.03239 40 4XX -0.00037 0.00085 -0.00268 0.00277 0.00004 41 4YY -0.00034 0.00109 -0.00094 0.00188 0.00049 42 4ZZ 0.00006 0.00019 0.00035 -0.00006 -0.00080 43 4XY 0.00191 -0.00406 0.00575 -0.00823 0.00209 44 4XZ -0.00021 0.00031 -0.00050 0.00200 0.01031 45 4YZ 0.00002 -0.00009 0.00007 0.00025 0.00297 46 4 C 1S -0.00336 0.00576 -0.00913 0.00012 0.00007 47 2S 0.00597 -0.01232 0.02039 -0.00041 0.00010 48 2PX 0.00823 -0.01683 0.02747 -0.00155 -0.00273 49 2PY -0.00012 0.00034 -0.00281 -0.03411 -0.01014 50 2PZ -0.00026 0.00200 -0.00042 -0.01123 -0.13022 51 3S 0.02271 -0.03200 0.04789 0.00048 -0.00323 52 3PX 0.00962 -0.01218 0.01201 -0.00167 -0.00281 53 3PY -0.00040 0.00083 -0.00024 -0.01780 -0.01020 54 3PZ -0.00037 0.00177 0.00008 -0.00963 -0.10489 55 4XX 0.00029 -0.00094 0.00016 -0.00015 0.00007 56 4YY -0.00035 0.00091 -0.00042 0.00008 -0.00012 57 4ZZ -0.00037 0.00046 -0.00016 0.00000 0.00010 58 4XY -0.00003 0.00007 -0.00004 -0.00265 0.00034 59 4XZ -0.00002 0.00002 -0.00001 0.00036 0.00069 60 4YZ -0.00002 -0.00005 0.00021 -0.00017 -0.00037 61 5 C 1S -0.00350 0.00887 -0.01113 -0.00972 0.00091 62 2S 0.00871 -0.01962 0.02881 0.02344 -0.00263 63 2PX 0.01521 -0.03811 0.03778 0.03267 -0.00299 64 2PY 0.00541 -0.01158 0.00967 0.01484 -0.00291 65 2PZ -0.00039 0.00177 -0.00482 -0.00180 -0.01302 66 3S 0.00457 -0.02322 0.04990 0.01049 0.00274 67 3PX 0.00849 -0.02295 0.03304 0.00912 0.00106 68 3PY -0.00642 0.00496 -0.00930 -0.00081 0.00032 69 3PZ 0.00122 -0.00085 -0.00402 -0.00039 -0.02102 70 4XX -0.00051 0.00112 -0.00345 -0.00309 0.00091 71 4YY -0.00020 0.00083 -0.00051 -0.00133 -0.00054 72 4ZZ 0.00003 0.00025 0.00040 -0.00027 0.00023 73 4XY -0.00191 0.00417 -0.00632 -0.00808 0.00186 74 4XZ 0.00023 -0.00059 0.00069 0.00206 0.01033 75 4YZ 0.00007 -0.00011 0.00023 -0.00010 -0.00350 76 6 C 1S 0.01729 -0.03442 0.03997 0.06731 -0.00671 77 2S -0.03428 0.05976 -0.07738 -0.13764 0.01308 78 2PX -0.04246 0.08949 -0.07197 -0.15333 0.01831 79 2PY -0.06629 0.13759 -0.15418 -0.22671 0.04445 80 2PZ 0.00763 -0.01757 0.01747 0.04823 0.20384 81 3S -0.00617 0.03937 -0.09484 -0.15771 0.00505 82 3PX -0.00027 0.00281 -0.01413 -0.08235 0.01280 83 3PY -0.00875 0.03596 -0.07644 -0.07778 0.01510 84 3PZ 0.00084 -0.00447 0.01096 0.02509 0.13027 85 4XX 0.00061 -0.00264 0.01153 0.00086 -0.00028 86 4YY -0.00427 0.00720 -0.00998 0.00355 0.00136 87 4ZZ 0.00199 -0.00440 0.00382 0.00532 -0.00244 88 4XY -0.00506 0.01002 -0.00063 -0.01175 0.00202 89 4XZ 0.00039 -0.00085 0.00041 0.00165 0.00667 90 4YZ 0.00080 -0.00163 0.00162 0.00154 0.01081 91 7 H 1S 0.01186 -0.02622 0.00625 -0.05049 0.00408 92 2S 0.01460 -0.02672 -0.01027 -0.10129 0.00657 93 8 H 1S -0.00815 0.01808 -0.01874 0.02923 -0.00286 94 2S -0.01222 0.02518 -0.03873 0.05148 -0.00455 95 9 H 1S -0.00071 0.00113 -0.00522 0.00006 0.00016 96 2S 0.00093 -0.00139 -0.00582 -0.00012 -0.00007 97 10 H 1S -0.00815 0.01848 -0.02111 -0.02891 0.00287 98 2S -0.01244 0.02602 -0.04103 -0.04921 0.00585 99 11 H 1S 0.01103 -0.02613 0.00989 0.04574 -0.00641 100 2S 0.01601 -0.03098 -0.01599 0.09489 -0.01158 101 12 C 1S 0.01444 -0.02899 -0.07548 0.00306 0.00109 102 2S -0.02983 0.05456 0.15972 -0.00930 -0.00415 103 2PX 0.06763 -0.13417 -0.31008 0.01503 0.00399 104 2PY -0.00565 0.00887 0.02709 0.00828 -0.00982 105 2PZ -0.00039 0.00132 0.00381 -0.00259 0.07336 106 3S 0.00192 0.00839 0.19675 -0.01392 -0.00873 107 3PX -0.00819 0.00868 -0.05511 0.00602 -0.01199 108 3PY -0.00542 0.00927 0.04342 0.07610 0.00032 109 3PZ -0.00100 0.00256 0.00855 0.01117 0.03804 110 4XX -0.00903 0.01552 0.01518 -0.00351 -0.00094 111 4YY 0.00494 -0.01027 -0.02036 0.00237 -0.00057 112 4ZZ 0.00106 -0.00291 -0.00391 -0.00029 0.00063 113 4XY 0.00225 -0.00419 -0.00905 -0.01161 0.00019 114 4XZ 0.00047 -0.00067 -0.00164 0.00023 -0.01414 115 4YZ 0.00097 -0.00263 -0.00397 0.00039 0.00189 116 13 O 1S -0.00245 0.00506 0.00854 -0.00648 -0.00251 117 2S 0.00656 -0.01300 -0.02568 0.00851 0.00505 118 2PX -0.03219 0.06088 0.11147 -0.02559 -0.00465 119 2PY -0.00098 -0.00284 -0.00375 0.00546 0.00564 120 2PZ 0.00164 0.00527 -0.00082 0.00643 -0.03584 121 3S 0.00182 -0.00486 -0.01053 0.06963 0.02071 122 3PX -0.02294 0.04450 0.09007 -0.03151 -0.00523 123 3PY -0.00408 0.00507 0.01138 0.01165 0.01138 124 3PZ 0.00018 0.00567 0.00273 0.00828 -0.03684 125 4XX 0.00021 -0.00004 0.00110 -0.00282 -0.00094 126 4YY 0.00063 -0.00117 -0.00293 -0.00323 -0.00014 127 4ZZ 0.00010 -0.00014 -0.00130 -0.00176 -0.00031 128 4XY -0.00019 0.00039 -0.00126 -0.00097 0.00012 129 4XZ -0.00013 0.00008 -0.00010 -0.00042 -0.00125 130 4YZ 0.00026 -0.00005 -0.00044 -0.00007 -0.00049 131 14 N 1S -0.00566 0.01087 0.02247 0.00531 0.00130 132 2S 0.01233 -0.02367 -0.05001 -0.01048 -0.00253 133 2PX -0.01628 0.03441 0.05854 0.01329 0.00549 134 2PY -0.01149 0.02780 0.05690 0.00322 0.00492 135 2PZ -0.00414 -0.00006 0.01116 0.00481 -0.03271 136 3S 0.03005 -0.05639 -0.15481 -0.05981 -0.01424 137 3PX -0.00976 0.02063 0.04141 0.01430 0.00662 138 3PY -0.01038 0.02373 0.05850 0.01681 -0.00295 139 3PZ -0.00290 -0.00116 0.01002 0.00996 -0.04084 140 4XX -0.00179 0.00388 0.01006 0.00221 0.00169 141 4YY 0.00066 -0.00108 -0.00236 -0.00006 0.00049 142 4ZZ -0.00032 0.00029 0.00072 0.00001 -0.00136 143 4XY -0.00072 0.00133 0.00516 0.00013 0.00106 144 4XZ -0.00055 0.00113 0.00253 0.00018 -0.00233 145 4YZ 0.00021 -0.00023 -0.00046 -0.00027 -0.00132 146 15 H 1S -0.00830 0.01694 0.03519 0.00817 0.00143 147 2S -0.01285 0.02549 0.07111 0.00963 0.00212 148 16 H 1S 0.00254 -0.00591 -0.01046 -0.00647 -0.00779 149 2S -0.00063 0.00036 -0.00053 -0.00586 0.02060 6 7 8 9 10 6 3S 0.40305 7 3PX 0.10300 0.08298 8 3PY -0.01114 -0.00266 0.04545 9 3PZ 0.00773 -0.00341 0.00447 0.14186 10 4XX 0.00021 -0.00064 0.00010 -0.00071 0.00147 11 4YY -0.00597 -0.00136 -0.00055 -0.00005 -0.00072 12 4ZZ -0.01114 -0.00114 -0.00029 0.00001 0.00016 13 4XY 0.00190 0.00129 -0.00071 -0.00039 -0.00006 14 4XZ 0.00021 0.00042 0.00079 -0.00345 0.00001 15 4YZ -0.00048 -0.00065 0.00042 0.00020 0.00009 16 2 C 1S 0.00893 0.00090 -0.00313 0.00025 0.00084 17 2S 0.01219 -0.02465 0.01813 -0.00237 -0.00248 18 2PX 0.02997 0.04591 -0.00127 -0.00147 -0.01243 19 2PY -0.10025 0.02508 -0.01556 0.01809 0.00178 20 2PZ 0.02279 -0.00885 0.01166 0.12764 -0.00055 21 3S -0.01726 -0.02353 -0.01017 0.00720 -0.00554 22 3PX -0.02346 0.01485 -0.00170 -0.00047 -0.00372 23 3PY -0.00738 -0.00030 0.01183 0.01362 0.00222 24 3PZ 0.00632 -0.00569 0.00393 0.08641 -0.00075 25 4XX 0.00009 0.00145 -0.00054 0.00017 0.00066 26 4YY 0.00264 0.00013 -0.00045 -0.00154 -0.00073 27 4ZZ -0.00202 0.00075 -0.00063 0.00131 0.00014 28 4XY -0.01146 -0.00147 -0.00256 0.00077 -0.00018 29 4XZ 0.00111 -0.00005 0.00029 0.00512 -0.00002 30 4YZ -0.00021 0.00027 -0.00030 -0.00689 0.00016 31 3 C 1S -0.00746 0.01052 0.00005 -0.00026 -0.00164 32 2S -0.00249 -0.01030 -0.00620 0.00122 0.00379 33 2PX -0.01618 -0.04116 0.01883 0.00068 0.00931 34 2PY 0.05954 -0.00070 0.05991 -0.00818 -0.00112 35 2PZ 0.00360 0.00115 -0.00083 -0.02714 0.00002 36 3S 0.00083 0.00338 -0.00043 -0.00220 0.00348 37 3PX -0.01186 -0.00252 0.00971 -0.00309 0.00360 38 3PY 0.01315 0.00446 0.01155 -0.00581 0.00049 39 3PZ 0.00626 0.00098 0.00237 -0.02887 0.00003 40 4XX 0.00062 -0.00173 0.00059 0.00019 0.00010 41 4YY -0.00012 0.00149 0.00146 0.00030 -0.00038 42 4ZZ 0.00033 0.00079 -0.00025 -0.00061 -0.00011 43 4XY -0.00437 0.00183 -0.00337 0.00115 0.00008 44 4XZ 0.00092 -0.00037 0.00069 0.00675 -0.00004 45 4YZ 0.00014 -0.00016 -0.00031 0.00239 0.00003 46 4 C 1S 0.02507 -0.01531 0.00110 0.00009 0.00031 47 2S -0.03553 0.01954 -0.00185 0.00013 -0.00108 48 2PX -0.05636 0.00338 -0.00347 -0.00174 -0.00087 49 2PY -0.00231 0.00391 -0.06847 -0.00616 0.00044 50 2PZ 0.00138 0.00093 0.01070 -0.09824 0.00023 51 3S -0.04987 0.02857 -0.00130 -0.00256 -0.00044 52 3PX -0.01534 0.00067 -0.00122 -0.00194 0.00051 53 3PY 0.00256 0.00423 -0.02516 -0.00741 0.00015 54 3PZ 0.00039 0.00158 0.00410 -0.07698 0.00020 55 4XX 0.00000 -0.00215 0.00025 0.00002 0.00057 56 4YY 0.00148 0.00088 0.00009 -0.00012 -0.00026 57 4ZZ 0.00124 -0.00022 -0.00006 0.00011 -0.00003 58 4XY 0.00040 0.00025 -0.00315 0.00032 -0.00003 59 4XZ 0.00001 -0.00004 0.00051 0.00004 -0.00002 60 4YZ 0.00063 -0.00006 0.00021 -0.00038 0.00004 61 5 C 1S -0.00333 0.01080 -0.00222 0.00051 -0.00183 62 2S -0.01066 -0.01067 0.01050 -0.00171 0.00410 63 2PX -0.03476 -0.03487 -0.00788 -0.00230 0.01038 64 2PY -0.05638 -0.00359 0.05780 -0.00603 0.00047 65 2PZ -0.00411 -0.00147 -0.00439 -0.01572 -0.00046 66 3S -0.03608 -0.02137 0.00980 0.00026 0.00481 67 3PX -0.03795 -0.01718 -0.00305 0.00016 0.00449 68 3PY -0.00264 -0.00144 0.00802 -0.00061 -0.00068 69 3PZ -0.00841 -0.00340 0.00065 -0.01765 -0.00014 70 4XX 0.00113 -0.00185 -0.00056 0.00041 0.00013 71 4YY -0.00008 0.00166 -0.00154 -0.00030 -0.00040 72 4ZZ 0.00072 0.00089 -0.00007 0.00025 -0.00014 73 4XY 0.00423 -0.00204 -0.00282 0.00099 -0.00005 74 4XZ -0.00074 0.00000 0.00041 0.00691 -0.00003 75 4YZ 0.00003 -0.00003 0.00041 -0.00275 0.00004 76 6 C 1S 0.00063 -0.00188 0.00677 -0.00059 0.00052 77 2S 0.03183 -0.01846 -0.02180 0.00197 -0.00193 78 2PX 0.06168 0.03850 -0.01343 0.00702 -0.01328 79 2PY 0.09794 -0.04658 -0.00226 0.01657 0.00008 80 2PZ -0.01765 -0.00021 0.00347 0.13194 -0.00042 81 3S 0.02670 0.00569 0.00159 -0.00576 -0.00538 82 3PX -0.04222 -0.01057 0.00465 0.00342 -0.00273 83 3PY -0.00984 -0.01920 0.02258 0.00286 -0.00154 84 3PZ -0.00239 0.00303 -0.00379 0.08482 -0.00019 85 4XX -0.00123 0.00073 0.00073 -0.00023 0.00070 86 4YY 0.00367 0.00072 0.00021 0.00108 -0.00083 87 4ZZ -0.00229 0.00091 0.00063 -0.00128 0.00012 88 4XY 0.01134 0.00051 -0.00183 0.00087 0.00017 89 4XZ -0.00013 0.00040 0.00021 0.00458 -0.00004 90 4YZ -0.00090 -0.00021 0.00042 0.00690 0.00007 91 7 H 1S -0.05204 0.01302 -0.00921 -0.00066 -0.00465 92 2S -0.05893 0.01458 -0.02130 -0.00196 -0.00449 93 8 H 1S 0.03641 0.00468 0.02995 -0.00318 -0.00241 94 2S 0.02802 0.00074 0.03479 -0.00343 -0.00350 95 9 H 1S 0.01665 -0.00037 0.00130 -0.00004 0.00162 96 2S 0.01923 -0.01119 0.00248 -0.00018 0.00330 97 10 H 1S 0.03715 0.00458 -0.02868 0.00298 -0.00238 98 2S 0.03366 0.00145 -0.03419 0.00428 -0.00336 99 11 H 1S -0.03790 0.02186 -0.00345 -0.00115 -0.00552 100 2S -0.07021 0.00768 0.01969 -0.00419 -0.00535 101 12 C 1S -0.00108 0.00713 0.01571 0.00129 -0.00723 102 2S 0.02985 -0.00004 -0.02285 -0.00354 0.01355 103 2PX -0.14887 -0.07317 -0.02401 0.00125 -0.00963 104 2PY 0.02873 0.03983 0.07415 -0.00471 0.00115 105 2PZ -0.00743 0.00279 0.03634 0.03081 0.00019 106 3S 0.00238 -0.00562 -0.01721 -0.00656 0.01427 107 3PX 0.07224 0.04440 -0.01509 -0.00753 -0.00566 108 3PY 0.03153 0.01892 -0.01826 0.00611 0.00243 109 3PZ -0.00606 0.00382 0.00791 0.01634 0.00061 110 4XX 0.03040 0.01361 -0.00076 -0.00051 -0.00003 111 4YY -0.02906 -0.01015 0.00293 -0.00111 -0.00035 112 4ZZ 0.00267 -0.00027 0.00171 0.00100 -0.00060 113 4XY -0.01524 -0.00778 0.00576 -0.00037 -0.00015 114 4XZ -0.00343 -0.00155 0.00179 -0.00965 0.00001 115 4YZ -0.00006 -0.00568 0.00054 0.00244 0.00001 116 13 O 1S 0.00931 -0.01333 -0.00990 -0.00067 -0.00085 117 2S -0.02433 0.02166 0.00855 0.00030 0.00132 118 2PX 0.31471 0.18801 -0.00410 -0.00352 -0.00218 119 2PY 0.10145 0.00303 -0.11597 0.01237 0.00178 120 2PZ -0.05550 0.02407 -0.01391 -0.04862 0.00144 121 3S -0.01643 0.04215 0.03702 0.01286 0.00094 122 3PX 0.21674 0.12594 -0.01025 -0.00419 -0.00043 123 3PY 0.07927 0.01049 -0.06593 0.01362 0.00099 124 3PZ -0.03751 0.02020 -0.00907 -0.04038 0.00099 125 4XX -0.00708 -0.00465 0.00073 -0.00069 0.00009 126 4YY 0.00530 -0.00058 -0.00636 0.00041 0.00006 127 4ZZ -0.00052 0.00050 0.00106 -0.00084 -0.00012 128 4XY 0.00742 0.00591 0.00247 -0.00017 -0.00040 129 4XZ 0.00409 0.00095 0.00012 -0.00008 -0.00010 130 4YZ -0.00197 0.00047 -0.00108 -0.00159 0.00010 131 14 N 1S 0.03722 0.00985 -0.00718 0.00058 -0.00063 132 2S -0.07854 -0.02032 0.01358 -0.00137 0.00097 133 2PX 0.09616 0.04158 -0.01279 0.00718 -0.00228 134 2PY 0.03964 0.03886 -0.05487 0.00598 -0.00158 135 2PZ 0.09894 -0.03116 0.00657 -0.01664 -0.00144 136 3S -0.20684 -0.08133 0.04494 -0.01327 -0.00175 137 3PX 0.05245 0.01805 -0.01429 0.00700 0.00002 138 3PY 0.03438 0.04339 -0.03738 -0.00085 0.00041 139 3PZ 0.07805 -0.02611 0.00911 -0.02120 -0.00061 140 4XX 0.00622 0.00460 0.00067 0.00132 0.00021 141 4YY -0.00065 -0.00061 -0.00235 0.00016 0.00012 142 4ZZ 0.00426 -0.00031 -0.00119 -0.00060 -0.00010 143 4XY 0.00068 0.00042 0.00156 0.00052 0.00041 144 4XZ 0.00185 0.00136 -0.00004 -0.00132 0.00004 145 4YZ -0.00067 0.00026 -0.00225 -0.00035 0.00002 146 15 H 1S 0.04507 0.02069 0.00328 0.00344 -0.00047 147 2S 0.07688 0.04229 -0.00038 0.00281 0.00065 148 16 H 1S 0.00286 -0.00808 -0.02060 -0.00286 -0.00081 149 2S 0.03226 0.00315 -0.02176 0.01540 -0.00122 11 12 13 14 15 11 4YY 0.00123 12 4ZZ 0.00023 0.00085 13 4XY 0.00000 0.00002 0.00112 14 4XZ 0.00001 -0.00001 -0.00008 0.00042 15 4YZ 0.00004 -0.00007 -0.00003 -0.00001 0.00074 16 2 C 1S -0.00458 0.00187 0.00462 -0.00046 0.00065 17 2S 0.00733 -0.00423 -0.00934 0.00097 -0.00120 18 2PX 0.00828 -0.00265 0.00269 -0.00045 -0.00091 19 2PY 0.00332 0.00551 0.01062 -0.00109 0.00095 20 2PZ 0.00168 -0.00273 -0.00190 -0.00480 0.01163 21 3S 0.00940 -0.00252 -0.00978 0.00058 -0.00091 22 3PX 0.00340 -0.00014 -0.00135 -0.00046 -0.00024 23 3PY 0.00000 0.00094 0.00337 -0.00008 0.00162 24 3PZ 0.00181 -0.00163 -0.00076 -0.00318 0.00829 25 4XX -0.00044 0.00011 -0.00014 0.00001 0.00003 26 4YY 0.00053 -0.00027 0.00047 0.00000 -0.00012 27 4ZZ -0.00032 0.00027 0.00034 -0.00007 0.00007 28 4XY 0.00047 0.00036 0.00047 -0.00001 -0.00008 29 4XZ -0.00012 0.00003 -0.00008 0.00002 -0.00035 30 4YZ -0.00013 0.00005 0.00002 0.00019 0.00007 31 3 C 1S 0.00091 0.00007 0.00127 -0.00014 -0.00009 32 2S -0.00187 0.00017 -0.00248 0.00026 0.00018 33 2PX -0.00294 -0.00009 -0.00729 0.00078 0.00047 34 2PY 0.00014 -0.00022 0.00097 -0.00037 0.00137 35 2PZ 0.00223 -0.00206 0.00018 -0.00261 0.01087 36 3S -0.00282 0.00047 -0.00342 0.00014 0.00040 37 3PX -0.00146 0.00033 -0.00195 0.00001 0.00013 38 3PY -0.00009 0.00014 0.00086 -0.00039 0.00063 39 3PZ 0.00151 -0.00152 0.00017 -0.00130 0.00772 40 4XX 0.00015 -0.00010 -0.00034 0.00003 -0.00002 41 4YY 0.00010 0.00001 0.00026 -0.00001 0.00000 42 4ZZ 0.00002 0.00003 0.00014 -0.00003 -0.00002 43 4XY 0.00011 0.00015 0.00034 -0.00004 0.00003 44 4XZ 0.00006 -0.00009 -0.00006 -0.00017 0.00042 45 4YZ -0.00001 -0.00001 -0.00002 0.00009 0.00004 46 4 C 1S -0.00027 -0.00040 -0.00004 -0.00001 0.00000 47 2S 0.00086 0.00050 0.00011 0.00002 -0.00006 48 2PX 0.00062 0.00032 0.00020 -0.00004 -0.00008 49 2PY -0.00042 -0.00001 0.00326 -0.00059 -0.00011 50 2PZ 0.00003 0.00007 -0.00022 -0.00167 -0.00033 51 3S 0.00165 0.00118 0.00024 0.00015 -0.00043 52 3PX 0.00006 0.00025 0.00025 0.00004 -0.00008 53 3PY -0.00014 0.00004 0.00265 -0.00052 -0.00019 54 3PZ 0.00002 0.00004 -0.00015 -0.00054 -0.00030 55 4XX -0.00025 -0.00003 -0.00004 -0.00001 0.00002 56 4YY 0.00008 -0.00002 0.00002 0.00001 0.00013 57 4ZZ -0.00002 0.00002 -0.00001 0.00000 -0.00013 58 4XY 0.00002 0.00000 -0.00019 0.00000 0.00001 59 4XZ 0.00001 0.00000 0.00001 -0.00015 0.00001 60 4YZ 0.00013 -0.00013 0.00002 0.00003 0.00069 61 5 C 1S 0.00105 0.00007 -0.00105 0.00017 -0.00011 62 2S -0.00207 0.00016 0.00205 -0.00030 0.00026 63 2PX -0.00384 -0.00010 0.00627 -0.00110 0.00006 64 2PY 0.00024 0.00021 0.00064 -0.00042 -0.00116 65 2PZ -0.00203 0.00219 -0.00069 -0.00331 -0.01096 66 3S -0.00383 0.00069 0.00164 -0.00041 0.00054 67 3PX -0.00221 0.00041 0.00098 -0.00021 0.00011 68 3PY 0.00031 -0.00005 0.00073 -0.00060 -0.00080 69 3PZ -0.00149 0.00158 -0.00041 -0.00195 -0.00779 70 4XX 0.00009 -0.00011 0.00035 -0.00006 -0.00004 71 4YY 0.00013 0.00002 -0.00024 0.00002 0.00000 72 4ZZ 0.00004 0.00002 -0.00012 0.00004 0.00001 73 4XY -0.00020 -0.00012 0.00029 -0.00005 -0.00004 74 4XZ -0.00006 0.00009 -0.00008 -0.00019 -0.00036 75 4YZ 0.00000 0.00000 0.00001 -0.00008 0.00003 76 6 C 1S -0.00429 0.00183 -0.00502 0.00051 0.00083 77 2S 0.00673 -0.00416 0.01008 -0.00101 -0.00144 78 2PX 0.00861 -0.00262 -0.00060 0.00049 -0.00163 79 2PY -0.00581 -0.00483 0.01030 -0.00135 -0.00131 80 2PZ -0.00175 0.00270 -0.00196 -0.00531 -0.01047 81 3S 0.00822 -0.00266 0.01109 -0.00043 -0.00179 82 3PX 0.00212 0.00004 0.00051 0.00020 -0.00047 83 3PY -0.00126 -0.00099 0.00370 0.00007 -0.00097 84 3PZ -0.00135 0.00163 -0.00104 -0.00329 -0.00750 85 4XX -0.00046 0.00007 0.00003 0.00001 0.00009 86 4YY 0.00063 -0.00028 -0.00034 0.00001 -0.00008 87 4ZZ -0.00031 0.00028 -0.00038 0.00006 0.00006 88 4XY -0.00055 -0.00035 0.00038 -0.00001 0.00003 89 4XZ 0.00013 -0.00004 -0.00004 0.00006 0.00039 90 4YZ -0.00009 0.00007 -0.00005 -0.00021 0.00003 91 7 H 1S 0.00764 0.00073 0.00402 -0.00009 -0.00127 92 2S 0.00560 0.00138 0.00666 -0.00064 -0.00144 93 8 H 1S 0.00018 -0.00022 0.00096 -0.00014 0.00003 94 2S 0.00093 -0.00052 0.00046 -0.00009 0.00007 95 9 H 1S -0.00074 -0.00003 -0.00012 -0.00001 0.00007 96 2S -0.00173 -0.00015 -0.00018 -0.00002 0.00016 97 10 H 1S 0.00008 -0.00015 -0.00083 0.00018 -0.00001 98 2S 0.00068 -0.00041 -0.00028 0.00006 -0.00010 99 11 H 1S 0.00882 0.00036 -0.00275 0.00031 -0.00079 100 2S 0.00674 0.00094 -0.00516 0.00082 -0.00042 101 12 C 1S 0.00256 0.00135 0.00078 0.00015 -0.00009 102 2S -0.00666 -0.00356 -0.00149 -0.00016 0.00029 103 2PX 0.01142 0.00594 0.00166 -0.00013 -0.00043 104 2PY -0.00220 -0.00093 0.00709 0.00063 0.00014 105 2PZ -0.00021 -0.00014 -0.00042 0.00778 -0.00081 106 3S -0.00907 -0.00130 -0.00239 -0.00003 -0.00056 107 3PX 0.00307 0.00060 0.00226 0.00039 -0.00114 108 3PY -0.00176 -0.00039 -0.00159 -0.00122 -0.00023 109 3PZ -0.00018 -0.00007 -0.00117 0.00384 -0.00057 110 4XX -0.00047 -0.00054 0.00036 0.00009 -0.00012 111 4YY 0.00067 0.00041 -0.00020 0.00002 0.00000 112 4ZZ 0.00016 0.00017 0.00014 -0.00006 0.00007 113 4XY 0.00017 0.00009 0.00054 0.00003 0.00004 114 4XZ 0.00004 0.00001 -0.00005 0.00055 -0.00001 115 4YZ 0.00007 0.00002 -0.00003 -0.00022 0.00024 116 13 O 1S -0.00030 -0.00034 0.00075 0.00013 -0.00012 117 2S 0.00078 0.00089 -0.00112 -0.00039 0.00011 118 2PX -0.00313 -0.00096 0.00895 0.00203 -0.00160 119 2PY 0.00123 0.00040 -0.00211 -0.00349 -0.00035 120 2PZ 0.00077 0.00045 -0.00298 0.00887 -0.00248 121 3S 0.00009 0.00046 -0.00102 -0.00021 0.00076 122 3PX -0.00266 -0.00082 0.00573 0.00125 -0.00112 123 3PY 0.00030 -0.00007 -0.00091 -0.00210 -0.00003 124 3PZ 0.00038 0.00026 -0.00186 0.00567 -0.00174 125 4XX -0.00005 -0.00004 -0.00021 -0.00003 0.00002 126 4YY 0.00012 0.00006 0.00010 -0.00025 -0.00005 127 4ZZ 0.00002 0.00004 0.00006 0.00024 -0.00010 128 4XY 0.00008 0.00005 0.00042 0.00017 -0.00007 129 4XZ -0.00001 -0.00001 0.00019 -0.00022 0.00007 130 4YZ 0.00005 0.00002 -0.00016 0.00049 -0.00011 131 14 N 1S -0.00047 -0.00039 -0.00096 0.00000 0.00004 132 2S 0.00091 0.00086 0.00181 -0.00017 -0.00014 133 2PX -0.00057 -0.00051 -0.00376 -0.00084 -0.00030 134 2PY -0.00126 0.00005 -0.00262 -0.00288 -0.00057 135 2PZ -0.00038 -0.00044 -0.00215 0.00594 0.00149 136 3S 0.00397 0.00192 0.00256 -0.00009 0.00008 137 3PX -0.00108 -0.00042 -0.00267 -0.00075 -0.00025 138 3PY -0.00191 0.00002 -0.00157 -0.00191 -0.00142 139 3PZ -0.00064 -0.00038 -0.00151 0.00420 0.00111 140 4XX -0.00029 -0.00014 -0.00011 -0.00009 0.00001 141 4YY 0.00006 0.00004 0.00002 0.00003 -0.00001 142 4ZZ -0.00004 0.00000 -0.00009 0.00004 0.00003 143 4XY -0.00024 -0.00011 0.00005 0.00004 0.00003 144 4XZ -0.00005 -0.00003 -0.00004 -0.00009 -0.00003 145 4YZ -0.00001 0.00003 0.00005 -0.00027 0.00001 146 15 H 1S -0.00058 -0.00035 -0.00154 -0.00001 -0.00003 147 2S -0.00170 -0.00078 -0.00046 0.00015 -0.00001 148 16 H 1S 0.00036 0.00039 -0.00004 0.00036 0.00033 149 2S 0.00080 -0.00007 0.00021 -0.00045 0.00117 16 17 18 19 20 16 2 C 1S 2.05287 17 2S -0.06322 0.32879 18 2PX -0.00025 -0.00816 0.42486 19 2PY -0.00019 -0.00239 0.00038 0.41929 20 2PZ -0.00012 -0.00134 -0.00176 -0.01309 0.33173 21 3S -0.17560 0.26735 0.06568 -0.03921 0.01138 22 3PX -0.00644 0.02027 0.14211 -0.00803 0.00400 23 3PY 0.00010 0.01992 -0.03407 0.15417 0.01693 24 3PZ -0.00166 -0.00076 0.01172 0.00984 0.22398 25 4XX -0.01775 -0.00178 -0.01196 0.00246 -0.00036 26 4YY -0.01948 0.00069 0.01729 0.00325 -0.00262 27 4ZZ -0.01134 -0.01578 -0.00076 0.00031 0.00140 28 4XY -0.00197 0.00339 0.00135 0.01941 -0.00306 29 4XZ 0.00032 -0.00062 0.00015 -0.00319 -0.00331 30 4YZ 0.00134 -0.00269 -0.00306 -0.00185 -0.00570 31 3 C 1S 0.01703 -0.03496 0.07986 -0.00097 -0.00136 32 2S -0.03447 0.06122 -0.16369 0.00443 0.00207 33 2PX -0.07988 0.16907 -0.31884 0.00956 0.00791 34 2PY 0.00296 -0.00100 0.00573 0.01957 0.02427 35 2PZ 0.00094 -0.00375 0.00900 0.02627 0.21325 36 3S 0.00372 0.02706 -0.13970 -0.01799 0.00576 37 3PX -0.01194 0.04092 -0.08983 0.01361 0.00026 38 3PY -0.00396 -0.00450 -0.00616 0.01856 0.01071 39 3PZ 0.00124 -0.00201 0.00308 0.01612 0.13790 40 4XX -0.00675 0.01205 -0.00637 0.00031 0.00034 41 4YY 0.00317 -0.00762 0.01213 -0.00085 -0.00013 42 4ZZ 0.00191 -0.00442 0.00653 0.00038 -0.00049 43 4XY 0.00009 -0.00062 0.00207 0.01333 -0.00025 44 4XZ 0.00017 -0.00036 0.00016 -0.00021 0.01248 45 4YZ -0.00019 0.00046 -0.00080 -0.00013 -0.00003 46 4 C 1S -0.00318 0.00871 -0.01396 -0.00534 0.00099 47 2S 0.00868 -0.02046 0.03678 0.01289 -0.00221 48 2PX 0.01214 -0.03060 0.04067 0.00843 -0.00224 49 2PY 0.00833 -0.02568 0.02980 0.01482 -0.00476 50 2PZ -0.00082 0.00336 -0.00478 -0.00154 -0.01108 51 3S -0.00658 -0.00722 0.02931 0.04468 -0.01098 52 3PX -0.00505 -0.00177 -0.00557 0.00769 -0.00266 53 3PY 0.00607 -0.01577 0.03846 0.02608 -0.00731 54 3PZ -0.00040 0.00188 -0.00402 -0.00417 -0.02115 55 4XX -0.00190 0.00448 -0.01041 -0.00087 0.00031 56 4YY 0.00111 -0.00231 0.00394 0.00003 0.00202 57 4ZZ 0.00017 0.00002 0.00027 -0.00012 -0.00210 58 4XY -0.00111 0.00211 -0.00601 -0.00103 0.00069 59 4XZ 0.00016 -0.00032 0.00100 0.00050 0.00277 60 4YZ -0.00012 0.00022 -0.00014 0.00152 0.01066 61 5 C 1S -0.00339 0.00587 -0.00511 -0.00679 0.00075 62 2S 0.00592 -0.01229 0.00973 0.01597 -0.00161 63 2PX 0.00342 -0.00869 -0.01669 0.02514 -0.00566 64 2PY 0.00760 -0.01463 0.02566 0.00862 -0.01404 65 2PZ -0.00069 0.00263 -0.00461 -0.01841 -0.12782 66 3S 0.02533 -0.03407 0.03018 0.03901 -0.00307 67 3PX 0.00614 -0.00750 -0.01542 0.01368 -0.00329 68 3PY 0.01045 -0.01354 0.02369 -0.00243 -0.00759 69 3PZ -0.00114 0.00242 -0.00404 -0.01447 -0.10325 70 4XX -0.00016 0.00038 -0.00202 0.00074 0.00003 71 4YY 0.00011 -0.00047 0.00196 -0.00093 0.00021 72 4ZZ -0.00037 0.00043 -0.00034 0.00006 -0.00015 73 4XY 0.00028 -0.00092 -0.00110 0.00099 -0.00013 74 4XZ -0.00005 0.00012 0.00016 -0.00020 0.00002 75 4YZ -0.00005 0.00012 -0.00024 0.00024 0.00076 76 6 C 1S -0.00347 0.00890 0.00255 -0.01459 0.00193 77 2S 0.00894 -0.02050 -0.00667 0.03663 -0.00392 78 2PX 0.00332 -0.00783 0.00354 0.01147 -0.00259 79 2PY 0.01521 -0.03653 -0.01048 0.04811 -0.00975 80 2PZ -0.00165 0.00412 0.00040 -0.00902 -0.02418 81 3S -0.00019 -0.01770 0.00154 0.07346 -0.01701 82 3PX 0.01044 -0.01431 -0.01333 0.04270 -0.00649 83 3PY 0.00002 -0.01056 0.01336 0.02397 -0.01350 84 3PZ -0.00023 0.00148 -0.00103 -0.00782 -0.03015 85 4XX 0.00114 -0.00194 -0.00245 0.00514 -0.00023 86 4YY -0.00186 0.00392 0.00412 -0.01034 0.00230 87 4ZZ 0.00005 0.00020 0.00013 -0.00015 -0.00136 88 4XY 0.00085 -0.00189 -0.00206 0.00322 0.00042 89 4XZ -0.00009 0.00013 0.00034 0.00074 0.00806 90 4YZ 0.00018 -0.00042 -0.00013 0.00202 0.00686 91 7 H 1S -0.06010 0.11363 0.13698 0.22830 -0.03525 92 2S -0.01222 0.02225 0.12383 0.19764 -0.03559 93 8 H 1S 0.01299 -0.02798 0.04230 -0.02039 0.00205 94 2S 0.01644 -0.03002 0.07964 -0.04266 0.00537 95 9 H 1S -0.00831 0.01926 -0.03506 -0.00128 0.00064 96 2S -0.01343 0.02864 -0.06733 -0.00768 0.00159 97 10 H 1S -0.00082 0.00131 -0.00198 -0.00396 0.00023 98 2S 0.00126 -0.00199 0.00024 -0.00425 0.00084 99 11 H 1S -0.00769 0.01698 0.01430 -0.02959 0.00393 100 2S -0.01395 0.02770 0.03400 -0.06511 0.00495 101 12 C 1S -0.00404 0.00775 0.01250 -0.00866 0.00175 102 2S 0.00918 -0.01820 -0.03102 0.02205 -0.00293 103 2PX -0.01479 0.02972 0.04755 -0.03971 0.00450 104 2PY 0.00484 -0.01042 -0.01394 0.00574 -0.00665 105 2PZ -0.00028 0.00097 -0.00047 0.00868 0.00766 106 3S 0.01401 -0.02019 -0.10470 0.03442 -0.02444 107 3PX -0.00271 -0.00072 0.04218 -0.01597 -0.01255 108 3PY 0.00032 -0.00195 0.02902 -0.04165 0.00531 109 3PZ -0.00111 0.00242 0.00642 -0.00205 0.00356 110 4XX 0.00027 -0.00068 0.00013 0.00115 -0.00095 111 4YY -0.00095 0.00211 0.00179 -0.00417 -0.00006 112 4ZZ -0.00014 0.00015 -0.00013 0.00075 0.00062 113 4XY 0.00128 -0.00242 -0.00409 0.00555 -0.00130 114 4XZ -0.00033 0.00076 0.00099 -0.00203 -0.00911 115 4YZ -0.00025 0.00050 0.00023 -0.00001 0.00264 116 13 O 1S 0.00076 -0.00155 -0.00338 0.00328 -0.00165 117 2S -0.00218 0.00393 0.00470 -0.00505 0.00151 118 2PX 0.01136 -0.02705 -0.02733 0.03349 -0.01770 119 2PY -0.00176 0.00209 0.00877 -0.00581 0.01475 120 2PZ -0.00202 0.00457 0.00525 -0.02028 -0.04862 121 3S -0.00232 0.00535 0.03688 -0.03465 0.01995 122 3PX 0.00854 -0.01989 -0.03157 0.03153 -0.01446 123 3PY -0.00039 0.00006 0.00866 -0.00500 0.01568 124 3PZ -0.00100 0.00245 0.00485 -0.01768 -0.03781 125 4XX 0.00003 -0.00005 -0.00147 0.00148 -0.00079 126 4YY -0.00004 -0.00022 -0.00110 0.00152 0.00002 127 4ZZ -0.00020 0.00012 -0.00106 0.00052 -0.00180 128 4XY 0.00006 -0.00028 -0.00077 0.00049 -0.00072 129 4XZ 0.00007 -0.00020 -0.00031 0.00048 0.00041 130 4YZ -0.00009 0.00021 0.00034 -0.00055 -0.00195 131 14 N 1S -0.00129 0.00267 0.00555 0.00317 0.00084 132 2S 0.00324 -0.00684 -0.01227 -0.00927 -0.00173 133 2PX -0.00625 0.01320 0.02056 0.00700 0.00888 134 2PY 0.00530 -0.01246 -0.01780 -0.01219 0.01199 135 2PZ -0.00319 0.00688 0.00874 -0.00529 -0.03767 136 3S 0.00096 -0.00004 -0.02860 -0.00255 -0.00952 137 3PX -0.00190 0.00441 0.00498 -0.00521 0.00627 138 3PY 0.00504 -0.01246 -0.01388 -0.01866 -0.00529 139 3PZ -0.00224 0.00489 0.00656 -0.01042 -0.03768 140 4XX -0.00003 0.00002 0.00059 0.00122 0.00175 141 4YY 0.00023 -0.00044 -0.00032 -0.00092 0.00022 142 4ZZ 0.00016 -0.00038 -0.00043 -0.00081 -0.00107 143 4XY 0.00041 -0.00071 -0.00165 0.00072 0.00067 144 4XZ -0.00019 0.00043 0.00062 0.00063 -0.00118 145 4YZ 0.00043 -0.00092 -0.00150 -0.00118 0.00034 146 15 H 1S -0.00301 0.00628 0.01063 0.00562 0.00298 147 2S -0.00060 0.00107 0.00405 0.01480 0.00298 148 16 H 1S 0.00272 -0.00679 -0.00814 -0.00667 -0.00501 149 2S -0.00003 -0.00056 0.00679 0.01238 0.02658 21 22 23 24 25 21 3S 0.28162 22 3PX 0.04403 0.06383 23 3PY -0.01432 -0.02167 0.08037 24 3PZ 0.01119 0.00762 0.01581 0.15434 25 4XX -0.00311 -0.00283 0.00113 -0.00044 0.00095 26 4YY 0.00335 0.00413 0.00001 -0.00108 -0.00058 27 4ZZ -0.01163 -0.00129 -0.00061 0.00087 0.00020 28 4XY 0.00355 0.00057 0.00573 -0.00086 -0.00006 29 4XZ 0.00001 -0.00005 -0.00131 -0.00212 0.00001 30 4YZ -0.00297 -0.00110 -0.00079 -0.00389 0.00011 31 3 C 1S 0.01145 0.01141 -0.00661 0.00118 -0.00663 32 2S 0.01278 -0.03877 0.00130 -0.00097 0.01178 33 2PX 0.08608 -0.09685 0.05032 -0.00550 0.00502 34 2PY -0.05159 -0.01517 0.04152 0.01167 -0.00163 35 2PZ -0.00062 0.00621 0.02057 0.13879 -0.00048 36 3S -0.01877 -0.02480 -0.00984 0.00023 0.01056 37 3PX 0.00955 -0.02169 0.01639 -0.00288 0.00179 38 3PY -0.01869 -0.00418 0.01166 0.00643 0.00069 39 3PZ -0.00369 0.00197 0.01529 0.09008 -0.00044 40 4XX 0.01037 -0.00215 0.00183 0.00002 -0.00006 41 4YY -0.00724 0.00421 -0.00145 0.00030 -0.00010 42 4ZZ -0.00188 0.00143 0.00004 -0.00034 -0.00047 43 4XY 0.00185 0.00058 0.00345 0.00072 0.00000 44 4XZ 0.00000 0.00022 0.00081 0.00872 -0.00001 45 4YZ 0.00109 -0.00037 0.00012 0.00054 -0.00004 46 4 C 1S -0.00672 -0.00372 0.00851 -0.00108 -0.00062 47 2S -0.00768 0.01656 -0.00763 0.00115 0.00138 48 2PX -0.06317 0.04664 -0.01753 0.00149 0.00373 49 2PY 0.03922 0.01006 -0.03307 0.00197 0.00394 50 2PZ -0.01554 -0.00313 0.00415 -0.02573 -0.00093 51 3S 0.00718 0.01674 0.00241 -0.00395 0.00123 52 3PX -0.01473 0.00819 -0.00130 -0.00144 0.00152 53 3PY 0.00620 0.01126 -0.00541 -0.00210 0.00038 54 3PZ -0.00902 -0.00217 -0.00063 -0.02595 -0.00036 55 4XX 0.00440 -0.00455 0.00145 -0.00020 0.00004 56 4YY -0.00329 0.00195 -0.00055 0.00156 0.00013 57 4ZZ 0.00000 -0.00010 0.00003 -0.00151 -0.00011 58 4XY 0.00375 -0.00163 -0.00168 0.00046 0.00037 59 4XZ -0.00064 0.00036 0.00041 0.00137 -0.00006 60 4YZ 0.00040 -0.00011 0.00157 0.00765 -0.00006 61 5 C 1S 0.02460 -0.00985 -0.01093 0.00120 -0.00011 62 2S -0.03775 0.01383 0.01721 -0.00173 0.00028 63 2PX -0.00435 -0.00028 0.01145 -0.00276 0.00208 64 2PY -0.07224 0.01708 0.01475 -0.01286 -0.00115 65 2PZ 0.00108 -0.00274 -0.01961 -0.10649 0.00005 66 3S -0.05906 0.02110 0.02203 -0.00077 0.00067 67 3PX -0.00570 0.00062 0.00393 -0.00170 0.00163 68 3PY -0.02271 0.00805 -0.00094 -0.00594 -0.00079 69 3PZ -0.00214 -0.00218 -0.01280 -0.08304 0.00000 70 4XX 0.00129 -0.00180 0.00083 -0.00001 -0.00013 71 4YY 0.00043 0.00130 -0.00169 0.00019 0.00008 72 4ZZ 0.00122 -0.00052 -0.00024 0.00003 0.00001 73 4XY -0.00067 -0.00185 0.00010 0.00001 -0.00008 74 4XZ 0.00050 0.00031 -0.00029 -0.00015 0.00003 75 4YZ -0.00031 -0.00019 0.00031 -0.00008 -0.00002 76 6 C 1S -0.00169 0.01020 0.00048 -0.00023 0.00112 77 2S -0.01614 -0.01533 0.01092 -0.00048 -0.00198 78 2PX -0.00069 -0.01684 -0.00866 -0.00093 -0.00237 79 2PY -0.08750 -0.05584 0.03461 -0.00740 -0.00515 80 2PZ 0.01412 0.00763 -0.01297 -0.02846 0.00089 81 3S -0.02569 -0.02159 0.02570 -0.00938 -0.00346 82 3PX -0.02435 -0.00744 0.01312 -0.00295 -0.00019 83 3PY -0.03862 -0.01387 0.01334 -0.00989 -0.00303 84 3PZ 0.00899 0.00417 -0.01278 -0.02753 0.00065 85 4XX -0.00407 0.00007 0.00281 -0.00010 0.00032 86 4YY 0.00582 0.00130 -0.00459 0.00127 -0.00032 87 4ZZ 0.00044 0.00043 -0.00011 -0.00092 0.00010 88 4XY -0.00344 -0.00360 0.00209 0.00032 -0.00005 89 4XZ 0.00084 0.00042 0.00063 0.00619 0.00001 90 4YZ -0.00012 0.00016 0.00109 0.00455 0.00005 91 7 H 1S 0.10038 0.04799 0.07483 -0.00865 -0.00335 92 2S 0.02441 0.03885 0.04808 -0.01008 -0.00322 93 8 H 1S -0.05124 0.01014 -0.00294 0.00024 0.00170 94 2S -0.04299 0.02164 -0.00949 0.00214 -0.00162 95 9 H 1S 0.04025 -0.02976 0.01015 -0.00133 -0.00127 96 2S 0.03739 -0.03814 0.01273 -0.00209 -0.00064 97 10 H 1S 0.01981 -0.00488 -0.00687 0.00073 -0.00010 98 2S 0.02217 -0.00754 -0.01182 0.00207 -0.00036 99 11 H 1S 0.04752 0.02472 -0.02497 0.00303 0.00058 100 2S 0.04870 0.03242 -0.03479 0.00199 -0.00060 101 12 C 1S 0.00308 0.00682 -0.00437 0.00048 -0.00240 102 2S -0.01977 -0.01437 0.01478 -0.00176 0.00478 103 2PX 0.09150 0.00492 -0.03905 0.00750 -0.00770 104 2PY -0.06052 -0.01332 0.02299 -0.00986 0.00098 105 2PZ -0.00575 -0.01296 0.01768 -0.00102 -0.00042 106 3S -0.04445 -0.02379 0.02174 -0.01943 0.00725 107 3PX 0.01637 0.00752 -0.02092 -0.00849 -0.00212 108 3PY 0.01844 0.01934 -0.02572 0.00428 0.00119 109 3PZ 0.00611 -0.00039 -0.00098 0.00040 -0.00005 110 4XX -0.00424 -0.00134 0.00144 -0.00124 0.00027 111 4YY 0.00373 0.00213 -0.00451 0.00031 -0.00046 112 4ZZ -0.00055 -0.00043 0.00228 0.00038 -0.00012 113 4XY -0.00597 -0.00243 0.00405 -0.00093 -0.00022 114 4XZ -0.00003 -0.00001 -0.00021 -0.00643 -0.00010 115 4YZ 0.00201 -0.00181 0.00422 0.00211 -0.00009 116 13 O 1S -0.00547 0.00617 0.00334 -0.00156 0.00022 117 2S 0.01749 -0.01365 -0.00910 0.00266 -0.00044 118 2PX -0.05680 -0.02885 0.00959 -0.01794 0.00352 119 2PY 0.06499 0.00497 -0.02544 0.01656 0.00073 120 2PZ 0.01236 0.01480 -0.05283 -0.03803 -0.00016 121 3S 0.01633 -0.00067 -0.01636 0.01444 -0.00047 122 3PX -0.04125 -0.02381 0.00962 -0.01358 0.00299 123 3PY 0.03495 0.00475 -0.01326 0.01436 0.00075 124 3PZ 0.00579 0.01278 -0.04008 -0.02914 0.00000 125 4XX -0.00106 0.00021 0.00121 -0.00050 0.00000 126 4YY 0.00257 -0.00083 -0.00045 0.00038 0.00000 127 4ZZ -0.00105 -0.00035 -0.00007 -0.00152 -0.00004 128 4XY -0.00230 -0.00099 0.00029 -0.00085 -0.00002 129 4XZ -0.00070 -0.00055 0.00116 0.00039 0.00001 130 4YZ 0.00120 0.00024 -0.00182 -0.00156 -0.00002 131 14 N 1S 0.00658 -0.00237 0.00667 0.00000 0.00033 132 2S -0.01272 0.00391 -0.01611 0.00029 -0.00065 133 2PX 0.02079 0.00686 0.00798 0.00391 -0.00054 134 2PY -0.00919 0.02812 -0.04680 0.01290 0.00265 135 2PZ 0.02122 -0.02705 0.06117 -0.02764 -0.00043 136 3S -0.02024 -0.00451 -0.00981 -0.00495 -0.00329 137 3PX 0.01194 0.00386 -0.00050 0.00312 0.00025 138 3PY -0.01095 0.02107 -0.04417 -0.00197 0.00240 139 3PZ 0.01534 -0.02313 0.04894 -0.02794 -0.00034 140 4XX -0.00128 0.00096 0.00048 0.00106 0.00017 141 4YY 0.00124 -0.00021 -0.00142 0.00029 0.00001 142 4ZZ 0.00037 -0.00068 0.00087 -0.00073 0.00003 143 4XY -0.00183 -0.00112 0.00135 0.00023 0.00015 144 4XZ 0.00013 0.00022 0.00021 -0.00086 0.00000 145 4YZ -0.00071 0.00084 -0.00227 0.00057 0.00009 146 15 H 1S 0.00603 0.00269 0.00917 0.00066 -0.00027 147 2S -0.00471 0.00031 0.01091 0.00063 0.00116 148 16 H 1S -0.00100 0.00519 -0.00914 -0.00008 0.00068 149 2S 0.00929 0.00346 0.00428 0.02148 0.00025 26 27 28 29 30 26 4YY 0.00135 27 4ZZ 0.00000 0.00091 28 4XY 0.00037 -0.00018 0.00161 29 4XZ -0.00007 0.00006 -0.00014 0.00063 30 4YZ -0.00012 0.00008 -0.00015 -0.00022 0.00040 31 3 C 1S 0.00312 0.00181 0.00035 0.00016 -0.00023 32 2S -0.00748 -0.00423 -0.00031 -0.00029 0.00053 33 2PX -0.01231 -0.00577 0.00089 -0.00067 0.00103 34 2PY 0.00066 0.00104 -0.01338 0.00015 0.00048 35 2PZ -0.00010 0.00022 0.00021 -0.01265 0.00101 36 3S -0.00800 -0.00238 -0.00258 -0.00025 0.00102 37 3PX -0.00422 -0.00135 0.00021 -0.00042 0.00052 38 3PY -0.00036 0.00037 -0.00366 -0.00055 0.00034 39 3PZ 0.00001 0.00008 -0.00057 -0.00874 0.00130 40 4XX -0.00013 -0.00046 0.00007 -0.00001 -0.00006 41 4YY 0.00044 0.00027 -0.00025 0.00011 -0.00004 42 4ZZ 0.00028 0.00028 0.00003 -0.00005 0.00002 43 4XY 0.00017 0.00001 0.00121 -0.00015 -0.00010 44 4XZ -0.00010 0.00008 -0.00015 0.00010 -0.00029 45 4YZ -0.00004 0.00000 0.00005 0.00032 -0.00007 46 4 C 1S -0.00016 0.00014 -0.00199 0.00025 0.00008 47 2S 0.00071 0.00007 0.00429 -0.00053 -0.00021 48 2PX 0.00056 -0.00024 0.00585 -0.00098 -0.00017 49 2PY 0.00136 -0.00055 0.00764 -0.00219 -0.00011 50 2PZ 0.00055 -0.00025 -0.00209 -0.01075 0.00352 51 3S -0.00003 -0.00006 0.00533 -0.00071 -0.00011 52 3PX -0.00058 -0.00027 0.00171 -0.00039 0.00009 53 3PY 0.00207 0.00000 0.00326 -0.00123 -0.00007 54 3PZ 0.00042 -0.00033 -0.00114 -0.00737 0.00295 55 4XX -0.00039 -0.00013 -0.00009 0.00000 0.00004 56 4YY 0.00014 0.00004 -0.00017 -0.00006 0.00000 57 4ZZ 0.00003 0.00004 -0.00014 0.00010 -0.00001 58 4XY -0.00025 -0.00014 0.00032 -0.00008 0.00001 59 4XZ 0.00003 0.00004 -0.00006 -0.00023 -0.00005 60 4YZ -0.00002 0.00000 -0.00004 -0.00037 0.00007 61 5 C 1S 0.00003 -0.00038 0.00030 -0.00004 -0.00003 62 2S -0.00033 0.00047 -0.00089 0.00008 0.00009 63 2PX -0.00187 -0.00017 0.00073 -0.00016 0.00007 64 2PY 0.00090 0.00041 -0.00092 0.00008 -0.00012 65 2PZ 0.00012 0.00017 -0.00006 -0.00066 -0.00096 66 3S 0.00050 0.00131 -0.00005 0.00006 -0.00014 67 3PX -0.00150 0.00014 0.00148 -0.00014 0.00005 68 3PY 0.00117 0.00038 -0.00041 0.00012 -0.00020 69 3PZ 0.00016 0.00002 -0.00004 -0.00012 -0.00027 70 4XX 0.00006 0.00000 -0.00008 0.00004 -0.00002 71 4YY 0.00008 -0.00002 0.00031 -0.00011 0.00000 72 4ZZ -0.00002 0.00000 -0.00001 0.00005 0.00000 73 4XY 0.00032 -0.00001 0.00027 0.00000 -0.00008 74 4XZ -0.00010 0.00006 0.00002 0.00048 -0.00036 75 4YZ 0.00000 0.00000 -0.00009 -0.00036 0.00009 76 6 C 1S -0.00183 0.00004 -0.00093 0.00013 0.00021 77 2S 0.00392 0.00021 0.00212 -0.00034 -0.00039 78 2PX 0.00425 0.00035 0.00246 -0.00017 -0.00050 79 2PY 0.01053 0.00028 0.00419 0.00022 -0.00198 80 2PZ -0.00246 0.00124 0.00026 0.00797 -0.00750 81 3S 0.00525 0.00036 0.00275 -0.00075 -0.00019 82 3PX 0.00131 0.00066 0.00320 -0.00025 -0.00030 83 3PY 0.00505 0.00007 0.00231 0.00009 -0.00090 84 3PZ -0.00141 0.00075 0.00018 0.00584 -0.00481 85 4XX -0.00031 0.00010 0.00001 -0.00003 0.00006 86 4YY 0.00025 -0.00018 -0.00033 0.00008 -0.00010 87 4ZZ -0.00018 0.00002 -0.00003 -0.00003 0.00008 88 4XY 0.00037 0.00002 0.00011 -0.00001 -0.00006 89 4XZ -0.00009 0.00002 0.00001 0.00019 -0.00016 90 4YZ -0.00013 0.00009 0.00005 0.00019 -0.00034 91 7 H 1S 0.00910 -0.00572 0.01401 -0.00177 -0.00271 92 2S 0.00889 -0.00182 0.01284 -0.00161 -0.00193 93 8 H 1S 0.00124 0.00068 -0.00905 0.00113 0.00014 94 2S 0.00288 0.00114 -0.00876 0.00117 -0.00005 95 9 H 1S -0.00106 -0.00014 -0.00174 0.00023 0.00017 96 2S -0.00229 -0.00044 -0.00250 0.00031 0.00034 97 10 H 1S 0.00093 0.00001 0.00109 -0.00014 -0.00012 98 2S 0.00179 -0.00008 0.00251 -0.00028 -0.00029 99 11 H 1S -0.00258 -0.00023 -0.00133 0.00017 0.00035 100 2S -0.00176 -0.00069 -0.00238 0.00036 0.00020 101 12 C 1S 0.00169 -0.00054 0.00107 -0.00008 -0.00024 102 2S -0.00330 0.00101 -0.00206 0.00000 0.00063 103 2PX 0.00556 -0.00085 0.00511 -0.00025 -0.00106 104 2PY -0.00047 -0.00012 -0.00053 -0.00036 0.00063 105 2PZ -0.00019 0.00031 0.00098 0.00194 -0.00154 106 3S -0.00733 0.00123 -0.00146 0.00028 0.00130 107 3PX 0.00247 -0.00038 -0.00042 -0.00010 0.00009 108 3PY -0.00147 -0.00002 -0.00259 0.00094 -0.00019 109 3PZ -0.00025 0.00007 0.00010 0.00131 -0.00088 110 4XX -0.00002 -0.00009 -0.00044 -0.00003 0.00006 111 4YY 0.00030 -0.00005 0.00034 -0.00004 -0.00005 112 4ZZ 0.00003 0.00000 0.00010 0.00003 -0.00002 113 4XY 0.00030 0.00012 0.00056 -0.00009 0.00001 114 4XZ 0.00015 -0.00010 -0.00001 -0.00033 0.00046 115 4YZ 0.00001 0.00003 0.00012 0.00009 -0.00006 116 13 O 1S 0.00007 0.00009 -0.00015 -0.00010 0.00010 117 2S 0.00008 -0.00008 0.00039 0.00021 -0.00033 118 2PX -0.00251 -0.00015 -0.00243 -0.00019 0.00116 119 2PY -0.00081 0.00018 -0.00077 0.00045 -0.00038 120 2PZ 0.00030 -0.00054 -0.00075 -0.00143 0.00163 121 3S -0.00021 -0.00033 -0.00119 0.00104 -0.00092 122 3PX -0.00219 0.00001 -0.00148 -0.00027 0.00095 123 3PY -0.00078 0.00010 -0.00087 0.00055 -0.00042 124 3PZ 0.00019 -0.00045 -0.00083 -0.00132 0.00145 125 4XX 0.00002 0.00003 0.00008 -0.00004 0.00002 126 4YY 0.00003 0.00002 0.00009 -0.00001 -0.00001 127 4ZZ 0.00004 -0.00002 0.00005 -0.00002 0.00003 128 4XY 0.00001 -0.00004 0.00000 -0.00001 0.00003 129 4XZ 0.00000 -0.00001 0.00000 -0.00003 0.00003 130 4YZ 0.00002 -0.00001 0.00001 -0.00003 0.00005 131 14 N 1S -0.00022 -0.00003 -0.00039 0.00003 -0.00009 132 2S 0.00037 0.00014 0.00077 -0.00003 0.00018 133 2PX 0.00035 -0.00044 -0.00146 -0.00022 -0.00066 134 2PY -0.00270 0.00014 -0.00268 0.00061 0.00010 135 2PZ -0.00048 -0.00013 0.00014 0.00059 0.00177 136 3S 0.00282 0.00006 0.00340 -0.00095 0.00034 137 3PX -0.00051 -0.00006 -0.00136 0.00022 -0.00040 138 3PY -0.00238 0.00019 -0.00276 0.00060 0.00024 139 3PZ -0.00038 -0.00009 -0.00022 0.00015 0.00178 140 4XX -0.00014 -0.00001 -0.00019 0.00002 -0.00006 141 4YY -0.00003 0.00002 0.00001 0.00002 0.00000 142 4ZZ -0.00006 0.00002 -0.00006 0.00002 0.00006 143 4XY -0.00013 0.00005 -0.00008 0.00001 -0.00001 144 4XZ 0.00004 -0.00003 -0.00003 -0.00008 0.00004 145 4YZ -0.00010 0.00002 -0.00009 -0.00001 0.00005 146 15 H 1S 0.00016 -0.00024 -0.00067 -0.00012 -0.00024 147 2S -0.00091 -0.00016 -0.00105 -0.00009 -0.00003 148 16 H 1S -0.00089 0.00007 -0.00010 0.00039 0.00064 149 2S -0.00020 -0.00001 0.00052 0.00024 -0.00048 31 32 33 34 35 31 3 C 1S 2.05265 32 2S -0.06331 0.32942 33 2PX 0.00061 0.00117 0.42061 34 2PY -0.00064 -0.00507 -0.00104 0.42252 35 2PZ 0.00002 -0.00027 -0.00136 -0.01060 0.33197 36 3S -0.16911 0.25891 0.00165 0.00752 0.00311 37 3PX 0.00166 -0.01344 0.12826 0.00102 0.00209 38 3PY -0.00219 0.02126 -0.00756 0.12374 0.00831 39 3PZ -0.00023 -0.00193 0.00319 0.01240 0.22195 40 4XX -0.01741 -0.00257 0.01372 0.00150 -0.00038 41 4YY -0.01965 0.00123 -0.01708 0.00567 -0.00182 42 4ZZ -0.01139 -0.01578 -0.00004 -0.00048 0.00124 43 4XY 0.00213 -0.00364 -0.00027 -0.01848 0.00269 44 4XZ -0.00016 0.00023 -0.00018 0.00269 0.00359 45 4YZ 0.00112 -0.00230 0.00225 -0.00140 -0.00648 46 4 C 1S 0.01702 -0.03432 0.04080 0.06784 -0.00864 47 2S -0.03443 0.06010 -0.08768 -0.13836 0.01758 48 2PX -0.04220 0.08318 -0.07431 -0.14427 0.02214 49 2PY -0.06734 0.14190 -0.15056 -0.22281 0.05221 50 2PZ 0.00800 -0.01744 0.02215 0.05206 0.20737 51 3S 0.00490 0.02260 -0.04459 -0.12540 0.01356 52 3PX -0.00275 0.02365 0.00187 -0.03361 0.00597 53 3PY -0.01011 0.02835 -0.07010 -0.06362 0.02356 54 3PZ 0.00104 -0.00381 0.00981 0.02339 0.13558 55 4XX 0.00063 -0.00221 0.01258 -0.00003 -0.00013 56 4YY -0.00417 0.00657 -0.00833 0.00525 0.00166 57 4ZZ 0.00178 -0.00413 0.00247 0.00536 -0.00298 58 4XY -0.00497 0.01004 0.00035 -0.01170 0.00220 59 4XZ 0.00058 -0.00118 -0.00018 0.00213 0.00605 60 4YZ 0.00089 -0.00165 0.00161 0.00150 0.01060 61 5 C 1S -0.00329 0.00885 -0.00172 -0.01444 0.00162 62 2S 0.00872 -0.02055 0.00753 0.03840 -0.00413 63 2PX -0.00107 0.00508 0.00454 -0.00953 0.00109 64 2PY 0.01462 -0.03882 0.01228 0.05046 -0.00816 65 2PZ -0.00147 0.00393 -0.00163 -0.00650 -0.01575 66 3S -0.00628 -0.00770 -0.03497 0.04084 -0.00434 67 3PX -0.00864 0.01316 0.00198 -0.03980 0.00312 68 3PY -0.00042 -0.00982 -0.02085 0.01477 -0.00373 69 3PZ 0.00025 0.00071 0.00157 -0.00305 -0.02544 70 4XX 0.00117 -0.00216 0.00218 0.00427 -0.00089 71 4YY -0.00194 0.00425 -0.00443 -0.01020 0.00268 72 4ZZ 0.00008 0.00017 0.00022 0.00022 -0.00112 73 4XY -0.00094 0.00223 -0.00210 -0.00340 -0.00013 74 4XZ 0.00008 -0.00017 0.00002 -0.00069 -0.00799 75 4YZ 0.00027 -0.00058 0.00076 0.00233 0.00749 76 6 C 1S -0.00340 0.00583 0.00324 -0.00769 0.00038 77 2S 0.00587 -0.01215 -0.00790 0.01543 0.00033 78 2PX -0.00475 0.00979 -0.01855 -0.02457 0.00131 79 2PY 0.00769 -0.01743 -0.02635 0.01146 -0.01181 80 2PZ -0.00049 0.00180 0.00070 -0.01615 -0.12877 81 3S 0.02334 -0.03397 -0.00052 0.06882 -0.00343 82 3PX -0.00879 0.01170 -0.00390 -0.01375 -0.00120 83 3PY 0.01227 -0.01925 -0.01694 0.01442 -0.01045 84 3PZ -0.00093 0.00199 -0.00033 -0.01407 -0.10312 85 4XX -0.00016 0.00037 0.00230 0.00112 0.00020 86 4YY 0.00006 -0.00038 -0.00198 -0.00082 0.00012 87 4ZZ -0.00040 0.00050 -0.00005 -0.00034 -0.00003 88 4XY -0.00029 0.00087 -0.00104 -0.00096 0.00023 89 4XZ 0.00001 -0.00004 0.00009 -0.00006 -0.00057 90 4YZ -0.00001 0.00003 0.00011 0.00009 0.00022 91 7 H 1S 0.01258 -0.02732 -0.04289 -0.01975 0.00147 92 2S 0.01623 -0.03006 -0.08842 -0.04471 0.00273 93 8 H 1S -0.06070 0.11516 -0.12793 0.23422 -0.02632 94 2S -0.01427 0.02703 -0.11115 0.20896 -0.02237 95 9 H 1S 0.01290 -0.02731 0.03991 0.02619 -0.00395 96 2S 0.01633 -0.02918 0.08197 0.04723 -0.00747 97 10 H 1S -0.00817 0.01912 -0.01698 -0.03091 0.00427 98 2S -0.01304 0.02792 -0.02986 -0.06339 0.00813 99 11 H 1S -0.00117 0.00278 0.00316 -0.00354 0.00022 100 2S 0.00293 -0.00507 -0.00655 -0.00078 -0.00164 101 12 C 1S 0.00197 -0.00618 -0.01001 0.00150 0.00028 102 2S -0.00481 0.01280 0.02355 -0.00111 0.00154 103 2PX 0.00920 -0.02085 -0.04112 0.00434 -0.00024 104 2PY -0.00208 0.00348 0.00814 0.00195 0.00194 105 2PZ 0.00025 -0.00032 -0.00033 -0.00296 -0.01135 106 3S -0.01593 0.03340 0.08524 -0.01902 -0.01482 107 3PX 0.00569 -0.01199 -0.03682 0.00718 -0.00253 108 3PY 0.00131 -0.00064 -0.02407 -0.02018 -0.01028 109 3PZ 0.00051 -0.00087 -0.00419 -0.00389 -0.01251 110 4XX -0.00032 0.00065 0.00080 0.00002 0.00069 111 4YY 0.00046 -0.00143 -0.00170 0.00036 -0.00007 112 4ZZ 0.00000 -0.00019 0.00002 0.00020 -0.00026 113 4XY -0.00022 0.00030 0.00061 -0.00072 -0.00013 114 4XZ 0.00017 -0.00037 -0.00070 0.00020 0.00205 115 4YZ 0.00013 -0.00015 -0.00030 -0.00006 -0.00029 116 13 O 1S -0.00040 0.00083 0.00209 -0.00038 0.00069 117 2S 0.00074 -0.00156 -0.00201 0.00256 -0.00219 118 2PX -0.00636 0.01437 0.02142 -0.00069 0.00408 119 2PY 0.00048 0.00157 -0.00318 0.00037 -0.00218 120 2PZ 0.00027 -0.00149 -0.00150 0.00384 0.01634 121 3S 0.00335 -0.00590 -0.02792 -0.00785 -0.00393 122 3PX -0.00593 0.01331 0.02549 -0.00100 0.00372 123 3PY 0.00024 0.00141 -0.00444 -0.00156 -0.00181 124 3PZ 0.00021 -0.00104 -0.00221 0.00236 0.01408 125 4XX -0.00011 0.00006 0.00106 0.00039 -0.00008 126 4YY -0.00010 0.00027 0.00080 0.00056 -0.00027 127 4ZZ -0.00009 0.00002 0.00092 0.00042 -0.00018 128 4XY -0.00016 0.00024 0.00068 0.00009 0.00020 129 4XZ -0.00005 0.00011 0.00022 0.00008 0.00030 130 4YZ 0.00005 -0.00007 -0.00023 0.00006 0.00059 131 14 N 1S 0.00018 0.00007 -0.00113 -0.00046 0.00064 132 2S -0.00057 0.00019 0.00185 -0.00004 -0.00218 133 2PX 0.00133 -0.00272 -0.00589 -0.00025 0.00266 134 2PY -0.00371 0.00717 0.01505 0.00125 -0.00388 135 2PZ 0.00138 -0.00079 -0.00415 0.00084 -0.00286 136 3S 0.00063 -0.00373 0.01124 0.01506 0.00276 137 3PX -0.00068 0.00109 0.00037 -0.00361 -0.00300 138 3PY -0.00313 0.00629 0.01007 -0.00238 -0.01288 139 3PZ 0.00107 -0.00059 -0.00378 0.00051 -0.00222 140 4XX -0.00013 0.00019 0.00028 -0.00017 0.00030 141 4YY -0.00004 0.00014 -0.00013 -0.00024 -0.00003 142 4ZZ -0.00013 0.00020 0.00015 -0.00011 -0.00034 143 4XY -0.00019 0.00048 0.00124 0.00032 0.00010 144 4XZ 0.00004 -0.00009 -0.00012 0.00001 0.00026 145 4YZ -0.00017 0.00038 0.00083 0.00030 0.00003 146 15 H 1S 0.00077 -0.00159 -0.00337 -0.00032 0.00162 147 2S -0.00063 0.00198 0.00310 -0.00136 0.00367 148 16 H 1S -0.00105 0.00228 0.00351 0.00009 -0.00110 149 2S 0.00031 -0.00021 -0.00394 -0.00152 0.01168 36 37 38 39 40 36 3S 0.23261 37 3PX -0.00508 0.04762 38 3PY 0.01869 -0.00044 0.04209 39 3PZ 0.00186 0.00276 0.01098 0.15083 40 4XX -0.00269 0.00342 0.00010 -0.00008 0.00108 41 4YY 0.00288 -0.00413 0.00171 -0.00107 -0.00066 42 4ZZ -0.01126 0.00057 -0.00113 0.00084 0.00021 43 4XY -0.00499 0.00026 -0.00503 0.00087 0.00012 44 4XZ 0.00045 -0.00015 0.00076 0.00233 -0.00002 45 4YZ -0.00202 0.00052 -0.00083 -0.00418 0.00012 46 4 C 1S 0.00439 0.00766 0.00737 -0.00100 0.00034 47 2S 0.02531 -0.01346 -0.03476 0.00413 -0.00235 48 2PX 0.10402 -0.00399 -0.04245 0.00773 -0.01295 49 2PY 0.09292 -0.07246 -0.04382 0.02144 -0.00191 50 2PZ -0.00803 0.01273 0.02136 0.13820 0.00027 51 3S -0.00537 0.00210 -0.02918 0.00216 -0.00069 52 3PX 0.02912 0.00569 -0.00889 0.00243 -0.00321 53 3PY 0.01247 -0.02728 -0.01023 0.01143 -0.00115 54 3PZ 0.00076 0.00600 0.01167 0.09087 0.00002 55 4XX -0.00523 0.00344 0.00058 -0.00008 0.00092 56 4YY 0.00771 -0.00279 0.00159 0.00140 -0.00057 57 4ZZ -0.00215 0.00027 0.00119 -0.00177 0.00004 58 4XY 0.00806 -0.00149 -0.00279 0.00089 0.00007 59 4XZ -0.00073 0.00018 0.00074 0.00383 -0.00003 60 4YZ -0.00137 0.00053 0.00073 0.00761 0.00009 61 5 C 1S -0.00743 -0.00923 0.00116 -0.00008 0.00122 62 2S -0.00442 0.01548 0.00852 -0.00078 -0.00229 63 2PX -0.03172 0.00659 0.02017 -0.00306 0.00225 64 2PY -0.03924 0.04221 0.01298 -0.00476 -0.00470 65 2PZ 0.00593 -0.00315 -0.00238 -0.02396 0.00024 66 3S 0.01320 0.00050 0.00949 -0.00141 -0.00387 67 3PX 0.00203 0.00291 -0.00410 -0.00100 0.00035 68 3PY -0.01286 0.00308 0.00478 -0.00325 -0.00205 69 3PZ 0.00167 -0.00007 -0.00221 -0.02533 0.00007 70 4XX -0.00406 0.00004 0.00186 -0.00050 0.00040 71 4YY 0.00514 -0.00165 -0.00356 0.00137 -0.00035 72 4ZZ -0.00007 -0.00033 0.00008 -0.00069 0.00010 73 4XY 0.00219 -0.00273 -0.00143 -0.00022 -0.00005 74 4XZ -0.00029 0.00011 -0.00053 -0.00607 0.00001 75 4YZ -0.00056 0.00039 0.00106 0.00497 0.00005 76 6 C 1S 0.02684 0.00548 -0.01174 0.00093 -0.00018 77 2S -0.03786 -0.00699 0.01557 -0.00019 0.00047 78 2PX 0.02196 -0.01827 -0.02012 0.00147 -0.00202 79 2PY -0.04766 -0.02176 -0.00510 -0.00752 -0.00064 80 2PZ 0.00233 0.00062 -0.00907 -0.10645 0.00017 81 3S -0.05685 -0.00125 0.02768 0.00085 0.00111 82 3PX 0.01633 -0.00313 -0.00825 -0.00114 -0.00144 83 3PY -0.02310 -0.00737 -0.00288 -0.00594 -0.00062 84 3PZ 0.00142 0.00033 -0.00619 -0.08200 0.00010 85 4XX 0.00132 0.00184 0.00069 0.00019 -0.00010 86 4YY 0.00008 -0.00152 -0.00101 0.00003 0.00002 87 4ZZ 0.00134 0.00009 -0.00040 0.00007 0.00000 88 4XY 0.00014 -0.00191 -0.00064 0.00025 0.00011 89 4XZ -0.00007 0.00008 -0.00003 -0.00019 0.00000 90 4YZ -0.00001 0.00009 0.00001 -0.00044 0.00000 91 7 H 1S -0.04848 -0.01080 -0.00342 -0.00160 0.00226 92 2S -0.04254 -0.02274 -0.00774 -0.00166 -0.00131 93 8 H 1S 0.10230 -0.04192 0.07661 -0.00846 -0.00457 94 2S 0.03146 -0.03201 0.06104 -0.00632 -0.00402 95 9 H 1S -0.05732 0.00608 0.01148 -0.00164 0.00812 96 2S -0.05154 0.01729 0.01705 -0.00260 0.00837 97 10 H 1S 0.03470 -0.02412 -0.01679 0.00267 0.00016 98 2S 0.03345 -0.03008 -0.02430 0.00343 -0.00009 99 11 H 1S 0.01370 0.00403 0.00188 -0.00065 -0.00030 100 2S 0.01291 0.00187 -0.00391 -0.00100 -0.00058 101 12 C 1S 0.00149 -0.00150 -0.00522 0.00100 0.00051 102 2S 0.00562 0.00746 0.00696 0.00038 -0.00081 103 2PX -0.05731 -0.03397 -0.00117 -0.00050 0.00065 104 2PY 0.01264 0.00882 -0.00535 0.00333 0.00014 105 2PZ -0.00709 -0.00763 -0.00764 -0.00905 0.00007 106 3S 0.03488 0.03677 0.00435 -0.01127 0.00018 107 3PX -0.01470 -0.01213 0.00480 -0.00078 -0.00041 108 3PY 0.00160 -0.00365 -0.00006 -0.00927 -0.00057 109 3PZ -0.00356 -0.00366 -0.00177 -0.00916 -0.00003 110 4XX 0.00152 0.00146 0.00055 0.00067 -0.00006 111 4YY -0.00105 -0.00114 -0.00015 0.00000 0.00011 112 4ZZ -0.00011 -0.00024 -0.00086 -0.00021 0.00005 113 4XY 0.00023 -0.00059 -0.00150 0.00013 0.00003 114 4XZ -0.00035 -0.00048 -0.00027 0.00210 0.00000 115 4YZ -0.00242 -0.00202 -0.00163 -0.00048 0.00000 116 13 O 1S 0.00560 0.00438 0.00032 0.00054 0.00005 117 2S -0.01453 -0.00916 0.00145 -0.00187 -0.00010 118 2PX 0.01393 0.02185 0.01192 0.00407 -0.00077 119 2PY -0.02400 -0.00484 0.01497 -0.00478 -0.00072 120 2PZ 0.00733 0.00849 0.01707 0.01508 0.00002 121 3S -0.01173 -0.01535 -0.00405 -0.00416 -0.00034 122 3PX 0.01203 0.01860 0.00913 0.00337 -0.00052 123 3PY -0.01183 -0.00229 0.00809 -0.00364 -0.00053 124 3PZ 0.00780 0.00740 0.01265 0.01266 -0.00001 125 4XX 0.00088 0.00034 -0.00031 0.00003 0.00003 126 4YY -0.00168 -0.00012 0.00088 -0.00030 -0.00003 127 4ZZ 0.00038 0.00051 0.00011 0.00000 0.00003 128 4XY 0.00055 0.00068 0.00002 0.00026 0.00001 129 4XZ -0.00012 0.00003 -0.00021 0.00022 0.00000 130 4YZ -0.00033 -0.00006 0.00061 0.00052 -0.00001 131 14 N 1S -0.00350 -0.00213 -0.00081 0.00054 -0.00015 132 2S 0.00636 0.00351 0.00182 -0.00181 0.00026 133 2PX -0.00189 0.00041 0.00039 0.00283 0.00016 134 2PY 0.03882 0.02673 0.01682 -0.00497 -0.00010 135 2PZ -0.02723 -0.02528 -0.02207 -0.00284 -0.00041 136 3S 0.00338 0.00005 -0.00198 0.00385 0.00105 137 3PX 0.00122 0.00174 0.00054 -0.00210 -0.00001 138 3PY 0.03016 0.02174 0.01454 -0.00990 -0.00011 139 3PZ -0.02273 -0.02089 -0.01822 -0.00159 -0.00033 140 4XX 0.00144 0.00109 0.00033 0.00018 -0.00001 141 4YY -0.00067 -0.00030 0.00038 -0.00012 -0.00003 142 4ZZ -0.00026 -0.00040 -0.00040 -0.00026 -0.00002 143 4XY 0.00031 0.00031 0.00001 0.00011 -0.00001 144 4XZ -0.00001 0.00019 0.00014 0.00033 0.00000 145 4YZ 0.00142 0.00104 0.00077 -0.00007 0.00000 146 15 H 1S -0.00089 -0.00014 -0.00136 0.00161 0.00010 147 2S 0.00429 0.00542 0.00143 0.00272 -0.00012 148 16 H 1S 0.00778 0.00344 0.00163 -0.00265 -0.00018 149 2S -0.00235 -0.00149 0.00079 0.00592 -0.00027 41 42 43 44 45 41 4YY 0.00139 42 4ZZ 0.00000 0.00091 43 4XY -0.00040 0.00021 0.00150 44 4XZ 0.00010 -0.00007 -0.00011 0.00059 45 4YZ -0.00011 0.00005 0.00009 0.00017 0.00037 46 4 C 1S -0.00390 0.00179 -0.00512 0.00063 0.00085 47 2S 0.00671 -0.00416 0.00992 -0.00118 -0.00160 48 2PX 0.01023 -0.00372 -0.00055 0.00011 -0.00205 49 2PY -0.00445 -0.00450 0.01032 -0.00203 -0.00142 50 2PZ -0.00185 0.00273 -0.00197 -0.00612 -0.01004 51 3S 0.00351 -0.00212 0.01040 -0.00146 -0.00096 52 3PX 0.00171 -0.00097 -0.00070 -0.00003 -0.00048 53 3PY -0.00063 -0.00069 0.00391 -0.00103 -0.00087 54 3PZ -0.00135 0.00154 -0.00101 -0.00469 -0.00668 55 4XX -0.00087 0.00008 0.00037 -0.00006 0.00012 56 4YY 0.00065 -0.00028 -0.00054 0.00014 -0.00012 57 4ZZ -0.00023 0.00027 -0.00040 -0.00002 0.00008 58 4XY -0.00044 -0.00036 0.00041 -0.00005 -0.00003 59 4XZ 0.00001 0.00010 -0.00007 -0.00002 -0.00026 60 4YZ -0.00011 0.00006 0.00007 0.00037 0.00006 61 5 C 1S -0.00201 0.00010 0.00079 -0.00012 0.00026 62 2S 0.00443 0.00010 -0.00191 0.00028 -0.00052 63 2PX -0.00419 0.00013 0.00150 -0.00046 0.00038 64 2PY 0.01074 -0.00018 -0.00278 -0.00038 -0.00214 65 2PZ -0.00243 0.00171 -0.00099 -0.00817 -0.00719 66 3S 0.00520 -0.00005 -0.00197 0.00040 -0.00066 67 3PX -0.00176 -0.00031 0.00214 -0.00038 0.00008 68 3PY 0.00378 0.00004 -0.00105 -0.00030 -0.00094 69 3PZ -0.00123 0.00111 -0.00090 -0.00601 -0.00466 70 4XX -0.00037 0.00010 0.00001 0.00000 0.00007 71 4YY 0.00024 -0.00017 0.00033 -0.00006 -0.00012 72 4ZZ -0.00018 0.00002 0.00001 0.00002 0.00008 73 4XY -0.00031 -0.00002 0.00003 0.00000 0.00004 74 4XZ 0.00007 -0.00003 0.00001 0.00013 0.00013 75 4YZ -0.00011 0.00010 -0.00007 -0.00016 -0.00032 76 6 C 1S 0.00013 -0.00040 -0.00024 0.00004 -0.00006 77 2S -0.00054 0.00047 0.00084 -0.00010 0.00012 78 2PX 0.00190 -0.00015 0.00126 -0.00010 -0.00036 79 2PY 0.00095 0.00005 0.00097 -0.00020 -0.00028 80 2PZ -0.00027 0.00026 -0.00023 -0.00015 -0.00099 81 3S 0.00046 0.00115 0.00034 -0.00052 -0.00020 82 3PX 0.00113 -0.00044 0.00129 -0.00017 -0.00029 83 3PY 0.00161 0.00028 -0.00007 -0.00039 -0.00036 84 3PZ -0.00018 0.00007 -0.00008 -0.00039 -0.00018 85 4XX 0.00005 0.00000 0.00009 0.00001 0.00000 86 4YY 0.00013 -0.00002 -0.00031 0.00009 0.00000 87 4ZZ -0.00003 0.00001 0.00001 -0.00007 -0.00002 88 4XY -0.00033 0.00000 0.00022 0.00002 0.00007 89 4XZ 0.00010 -0.00008 0.00005 0.00049 0.00034 90 4YZ 0.00001 -0.00001 0.00008 0.00032 0.00005 91 7 H 1S 0.00050 0.00070 0.00893 -0.00134 -0.00014 92 2S 0.00226 0.00120 0.00886 -0.00139 -0.00035 93 8 H 1S 0.01020 -0.00589 -0.01307 0.00158 -0.00203 94 2S 0.00946 -0.00207 -0.01183 0.00152 -0.00141 95 9 H 1S -0.00528 0.00072 0.00459 -0.00068 0.00073 96 2S -0.00724 0.00114 0.00184 -0.00038 0.00111 97 10 H 1S -0.00253 -0.00012 0.00091 -0.00012 0.00028 98 2S -0.00287 -0.00042 0.00232 -0.00025 0.00028 99 11 H 1S 0.00083 0.00007 -0.00092 0.00015 -0.00008 100 2S 0.00205 0.00000 -0.00250 0.00022 -0.00025 101 12 C 1S 0.00032 -0.00026 -0.00050 0.00011 -0.00006 102 2S -0.00084 0.00021 0.00103 -0.00018 0.00009 103 2PX 0.00153 0.00020 -0.00234 0.00026 -0.00013 104 2PY -0.00032 -0.00024 0.00011 -0.00032 -0.00017 105 2PZ 0.00005 -0.00006 0.00032 0.00033 0.00045 106 3S -0.00301 -0.00066 0.00160 -0.00107 0.00015 107 3PX 0.00099 0.00050 -0.00046 -0.00056 -0.00022 108 3PY 0.00018 0.00016 -0.00019 0.00036 0.00043 109 3PZ 0.00015 -0.00006 0.00011 0.00034 0.00056 110 4XX -0.00003 0.00001 0.00014 -0.00006 -0.00002 111 4YY 0.00006 -0.00002 -0.00024 0.00000 -0.00002 112 4ZZ 0.00000 -0.00001 0.00001 0.00004 0.00001 113 4XY -0.00005 -0.00004 0.00014 -0.00004 -0.00001 114 4XZ -0.00001 0.00005 -0.00010 -0.00050 -0.00018 115 4YZ 0.00004 0.00001 -0.00003 0.00013 0.00004 116 13 O 1S -0.00009 0.00002 0.00009 -0.00007 -0.00001 117 2S 0.00016 0.00005 -0.00022 0.00005 -0.00001 118 2PX -0.00093 -0.00007 0.00202 -0.00100 -0.00017 119 2PY 0.00028 0.00040 -0.00001 0.00080 0.00037 120 2PZ -0.00025 0.00016 -0.00079 -0.00292 -0.00107 121 3S 0.00071 0.00004 -0.00047 0.00095 0.00043 122 3PX -0.00091 -0.00011 0.00163 -0.00082 -0.00017 123 3PY 0.00026 0.00020 0.00010 0.00083 0.00038 124 3PZ -0.00021 0.00014 -0.00062 -0.00228 -0.00092 125 4XX -0.00002 0.00000 0.00001 -0.00003 -0.00002 126 4YY 0.00000 0.00001 0.00002 0.00001 0.00000 127 4ZZ -0.00003 -0.00001 -0.00001 -0.00009 -0.00003 128 4XY -0.00002 -0.00002 0.00002 -0.00004 -0.00002 129 4XZ 0.00000 0.00000 0.00002 0.00002 0.00000 130 4YZ -0.00001 0.00001 -0.00002 -0.00012 -0.00004 131 14 N 1S 0.00006 0.00012 0.00024 0.00002 0.00000 132 2S -0.00014 -0.00022 -0.00055 -0.00004 0.00003 133 2PX 0.00013 0.00010 0.00073 0.00054 0.00010 134 2PY -0.00046 -0.00035 -0.00005 0.00062 0.00034 135 2PZ 0.00036 0.00068 -0.00047 -0.00226 -0.00068 136 3S -0.00008 -0.00045 -0.00156 -0.00045 -0.00042 137 3PX -0.00005 -0.00002 0.00020 0.00042 0.00019 138 3PY -0.00055 -0.00024 -0.00016 -0.00006 0.00025 139 3PZ 0.00021 0.00060 -0.00060 -0.00218 -0.00073 140 4XX -0.00002 -0.00001 0.00010 0.00009 0.00003 141 4YY 0.00000 0.00000 -0.00003 0.00001 0.00001 142 4ZZ -0.00001 0.00001 -0.00003 -0.00006 -0.00001 143 4XY -0.00004 0.00000 0.00002 0.00003 0.00001 144 4XZ 0.00000 0.00001 0.00003 -0.00005 -0.00003 145 4YZ -0.00002 -0.00002 -0.00005 0.00002 0.00000 146 15 H 1S 0.00007 0.00006 0.00044 0.00019 0.00003 147 2S -0.00013 0.00006 0.00091 0.00012 0.00004 148 16 H 1S -0.00002 0.00000 -0.00030 -0.00039 -0.00006 149 2S 0.00028 0.00003 0.00062 0.00110 0.00030 46 47 48 49 50 46 4 C 1S 2.05280 47 2S -0.06403 0.33140 48 2PX 0.00068 0.00570 0.42540 49 2PY 0.00031 -0.00069 -0.00083 0.42204 50 2PZ -0.00005 -0.00040 -0.00211 -0.01041 0.32503 51 3S -0.16867 0.25907 -0.01325 -0.00349 0.00237 52 3PX 0.00346 -0.02640 0.12344 -0.00174 0.00222 53 3PY -0.00014 0.00074 0.00005 0.13497 0.00909 54 3PZ -0.00027 0.00074 0.00209 0.00928 0.21590 55 4XX -0.02071 0.00308 -0.02127 0.00114 0.00049 56 4YY -0.01630 -0.00447 0.01272 -0.00095 -0.00009 57 4ZZ -0.01134 -0.01590 0.00085 0.00000 -0.00037 58 4XY 0.00015 -0.00026 0.00140 0.01701 -0.00108 59 4XZ 0.00020 -0.00041 0.00050 -0.00102 0.00789 60 4YZ 0.00062 -0.00143 -0.00153 -0.00024 -0.00005 61 5 C 1S 0.01688 -0.03420 -0.03883 0.06888 -0.00657 62 2S -0.03415 0.05992 0.07646 -0.14570 0.01399 63 2PX 0.03804 -0.08200 -0.06217 0.14441 -0.00948 64 2PY -0.06998 0.14267 0.13828 -0.23783 0.04455 65 2PZ 0.00641 -0.01324 -0.00852 0.04379 0.20742 66 3S 0.00657 0.02091 0.09222 -0.08866 0.00692 67 3PX 0.00852 -0.01432 -0.00303 0.07310 -0.00585 68 3PY -0.00798 0.03578 0.04149 -0.04853 0.01672 69 3PZ 0.00070 -0.00373 -0.00146 0.01758 0.13498 70 4XX 0.00076 -0.00315 -0.01276 0.00344 -0.00047 71 4YY -0.00435 0.00760 0.01043 0.00285 0.00137 72 4ZZ 0.00181 -0.00420 -0.00355 0.00469 -0.00211 73 4XY 0.00494 -0.00951 0.00208 0.01051 -0.00151 74 4XZ -0.00048 0.00096 -0.00013 -0.00166 -0.00557 75 4YZ 0.00063 -0.00122 -0.00149 0.00109 0.01056 76 6 C 1S -0.00308 0.00855 0.01145 -0.00867 0.00042 77 2S 0.00847 -0.02011 -0.02885 0.02616 -0.00164 78 2PX -0.01417 0.03689 0.03949 -0.03277 0.00363 79 2PY 0.00652 -0.01521 -0.01050 0.01846 -0.00089 80 2PZ -0.00029 0.00065 -0.00014 -0.00156 -0.00679 81 3S -0.00784 -0.00529 -0.05938 -0.03767 0.01537 82 3PX -0.00176 0.01204 0.03982 -0.00928 0.00086 83 3PY -0.00704 0.00424 0.00981 -0.02386 0.00630 84 3PZ 0.00054 -0.00029 -0.00192 0.00101 -0.01866 85 4XX -0.00047 0.00107 0.00315 -0.00387 0.00018 86 4YY -0.00034 0.00108 0.00099 -0.00178 -0.00033 87 4ZZ 0.00015 0.00005 -0.00025 0.00056 0.00078 88 4XY 0.00204 -0.00433 -0.00571 0.00809 -0.00175 89 4XZ -0.00021 0.00046 0.00032 -0.00188 -0.01067 90 4YZ 0.00001 -0.00002 -0.00008 -0.00017 -0.00289 91 7 H 1S -0.00812 0.01884 0.01954 0.02905 -0.00322 92 2S -0.01295 0.02719 0.04084 0.05591 -0.00542 93 8 H 1S 0.01269 -0.02730 -0.00477 -0.04790 0.00471 94 2S 0.01591 -0.02868 -0.00306 -0.09731 0.01059 95 9 H 1S -0.06060 0.11492 -0.26875 0.00655 0.00449 96 2S -0.01377 0.02592 -0.23826 0.00555 0.00395 97 10 H 1S 0.01282 -0.02736 -0.00297 0.04827 -0.00521 98 2S 0.01600 -0.02870 0.00076 0.09732 -0.01121 99 11 H 1S -0.00849 0.01917 0.01875 -0.03031 0.00277 100 2S -0.01226 0.02513 0.03451 -0.05001 0.00547 101 12 C 1S 0.00031 -0.00047 -0.00097 -0.00024 -0.00021 102 2S -0.00036 0.00033 -0.00006 0.00002 0.00172 103 2PX 0.00122 -0.00297 -0.00468 -0.00132 -0.00010 104 2PY -0.00026 -0.00006 0.00023 -0.00174 0.00650 105 2PZ 0.00005 -0.00019 -0.00034 0.00096 -0.01589 106 3S 0.00323 -0.00346 0.01207 -0.00457 0.00444 107 3PX -0.00109 0.00023 -0.00854 0.00709 0.00527 108 3PY 0.00084 -0.00165 0.00126 0.03032 -0.01777 109 3PZ 0.00013 -0.00027 -0.00004 0.00257 -0.01885 110 4XX -0.00013 0.00038 0.00073 -0.00012 0.00087 111 4YY 0.00038 -0.00073 -0.00061 -0.00019 0.00044 112 4ZZ 0.00006 -0.00014 -0.00041 0.00000 -0.00050 113 4XY 0.00014 -0.00025 -0.00021 0.00108 0.00014 114 4XZ 0.00003 -0.00008 0.00011 0.00107 0.00727 115 4YZ 0.00006 -0.00007 -0.00012 -0.00009 -0.00168 116 13 O 1S -0.00024 0.00073 0.00073 -0.00082 0.00126 117 2S 0.00059 -0.00183 -0.00202 -0.00100 -0.00083 118 2PX -0.00299 0.00509 0.00521 -0.00237 0.01033 119 2PY -0.00127 0.00258 0.00138 -0.00525 -0.01158 120 2PZ 0.00045 -0.00144 0.00005 0.00289 0.04365 121 3S 0.00112 -0.00269 -0.00205 0.02004 -0.02000 122 3PX -0.00237 0.00435 0.00600 -0.00602 0.01015 123 3PY -0.00106 0.00231 0.00197 -0.00118 -0.01333 124 3PZ 0.00032 -0.00105 0.00014 0.00399 0.03617 125 4XX 0.00004 -0.00007 -0.00010 -0.00068 0.00069 126 4YY -0.00012 0.00020 0.00011 -0.00129 0.00002 127 4ZZ 0.00001 -0.00008 -0.00007 -0.00070 0.00137 128 4XY -0.00010 0.00019 0.00040 -0.00059 0.00067 129 4XZ -0.00001 0.00005 0.00006 -0.00013 -0.00005 130 4YZ 0.00001 -0.00004 0.00001 0.00027 0.00162 131 14 N 1S -0.00054 0.00121 0.00144 0.00055 -0.00038 132 2S 0.00135 -0.00311 -0.00337 0.00046 -0.00034 133 2PX -0.00140 0.00336 0.00340 0.00097 -0.00588 134 2PY 0.00038 -0.00071 -0.00130 -0.00594 -0.01046 135 2PZ -0.00069 0.00200 0.00143 0.00271 0.02779 136 3S 0.00246 -0.00523 -0.00879 -0.01913 0.01595 137 3PX -0.00023 0.00079 0.00304 0.00224 -0.00785 138 3PY 0.00092 -0.00234 -0.00330 0.00159 -0.00747 139 3PZ -0.00016 0.00068 0.00018 0.00436 0.02879 140 4XX -0.00009 0.00021 0.00035 0.00016 -0.00118 141 4YY 0.00001 -0.00006 -0.00003 0.00018 -0.00024 142 4ZZ 0.00003 -0.00009 -0.00008 0.00027 0.00057 143 4XY -0.00001 -0.00004 -0.00029 -0.00043 -0.00028 144 4XZ -0.00008 0.00017 0.00022 0.00008 0.00089 145 4YZ 0.00006 -0.00015 -0.00027 -0.00049 0.00002 146 15 H 1S -0.00080 0.00184 0.00187 0.00138 -0.00193 147 2S -0.00156 0.00333 0.00380 0.00069 -0.00123 148 16 H 1S 0.00031 -0.00051 -0.00024 -0.00117 0.00413 149 2S -0.00116 0.00271 0.00380 0.00018 -0.01088 51 52 53 54 55 51 3S 0.22880 52 3PX -0.02228 0.04044 53 3PY -0.00021 -0.00043 0.05020 54 3PZ 0.00240 0.00245 0.01074 0.14541 55 4XX 0.00553 -0.00568 0.00025 0.00019 0.00191 56 4YY -0.00537 0.00355 -0.00022 0.00000 -0.00100 57 4ZZ -0.01128 0.00150 -0.00004 -0.00027 -0.00013 58 4XY -0.00041 0.00040 0.00413 0.00004 -0.00005 59 4XZ -0.00034 0.00020 0.00009 0.00494 -0.00004 60 4YZ -0.00088 -0.00029 -0.00009 -0.00007 0.00011 61 5 C 1S 0.00600 -0.00135 0.01014 -0.00109 0.00096 62 2S 0.02092 0.02059 -0.02968 0.00279 -0.00291 63 2PX -0.04220 0.00232 0.06651 -0.00401 0.01250 64 2PY 0.13359 0.03348 -0.06953 0.02106 -0.00133 65 2PZ -0.01033 -0.00049 0.02101 0.13534 0.00005 66 3S -0.01601 0.02212 -0.01108 -0.00008 -0.00509 67 3PX -0.00292 0.00335 0.02734 -0.00184 0.00398 68 3PY 0.03171 0.00977 -0.01173 0.00896 -0.00101 69 3PZ -0.00210 0.00075 0.01027 0.08843 0.00014 70 4XX -0.00161 -0.00310 0.00165 -0.00039 0.00089 71 4YY 0.00438 0.00176 0.00018 0.00121 -0.00081 72 4ZZ -0.00206 -0.00088 0.00075 -0.00116 0.00010 73 4XY -0.01079 0.00083 0.00378 -0.00073 -0.00042 74 4XZ 0.00106 -0.00015 -0.00086 -0.00429 0.00003 75 4YZ -0.00050 -0.00018 0.00075 0.00700 0.00012 76 6 C 1S -0.00775 -0.00670 -0.00688 0.00062 -0.00179 77 2S -0.00500 0.00178 0.01753 -0.00139 0.00423 78 2PX 0.03294 -0.00103 -0.03510 0.00417 -0.00991 79 2PY -0.05375 -0.00999 0.02557 -0.00362 0.00140 80 2PZ 0.00525 0.00040 -0.00285 -0.01737 0.00025 81 3S 0.01754 -0.00794 -0.00425 0.00810 0.00372 82 3PX 0.00943 0.00592 -0.01018 0.00097 -0.00365 83 3PY -0.00968 -0.00251 -0.00211 0.00239 -0.00093 84 3PZ 0.00283 -0.00006 -0.00065 -0.02015 0.00025 85 4XX 0.00070 0.00112 -0.00049 -0.00006 0.00003 86 4YY 0.00069 -0.00022 -0.00203 -0.00020 -0.00038 87 4ZZ -0.00012 -0.00035 -0.00007 0.00067 -0.00012 88 4XY -0.00599 -0.00200 0.00316 -0.00099 0.00010 89 4XZ 0.00055 0.00004 -0.00112 -0.00729 -0.00002 90 4YZ -0.00007 -0.00007 -0.00010 -0.00257 0.00003 91 7 H 1S 0.03612 0.00470 0.02816 -0.00234 -0.00256 92 2S 0.03598 0.00794 0.03727 -0.00257 -0.00404 93 8 H 1S -0.05056 -0.00479 -0.01251 0.00102 -0.00577 94 2S -0.04493 -0.00478 -0.02602 0.00279 -0.00538 95 9 H 1S 0.10629 -0.08593 0.00218 0.00133 0.01663 96 2S 0.03412 -0.06767 0.00138 0.00090 0.01525 97 10 H 1S -0.05428 -0.00539 0.01313 -0.00144 -0.00548 98 2S -0.04834 -0.00440 0.02645 -0.00339 -0.00485 99 11 H 1S 0.04202 0.00821 -0.02504 0.00272 -0.00258 100 2S 0.03653 0.00769 -0.03214 0.00402 -0.00372 101 12 C 1S -0.00464 -0.00378 -0.00127 -0.00028 -0.00050 102 2S 0.00426 0.00435 0.00222 0.00141 0.00116 103 2PX -0.01220 0.00372 0.00378 -0.00040 -0.00179 104 2PY 0.00899 0.00579 -0.00328 0.00390 0.00019 105 2PZ 0.00188 0.00042 -0.00596 -0.00747 0.00006 106 3S 0.00586 0.00943 -0.00068 0.00341 0.00382 107 3PX 0.00203 0.00035 0.00725 0.00471 -0.00169 108 3PY 0.00086 0.00259 0.01314 -0.01160 0.00058 109 3PZ 0.00180 0.00014 -0.00132 -0.01069 0.00009 110 4XX 0.00113 0.00073 0.00059 0.00069 -0.00007 111 4YY -0.00087 -0.00085 -0.00077 0.00036 0.00000 112 4ZZ -0.00069 -0.00028 -0.00021 -0.00048 0.00000 113 4XY -0.00087 -0.00066 -0.00037 0.00006 -0.00001 114 4XZ -0.00011 -0.00002 0.00040 0.00582 0.00000 115 4YZ -0.00170 -0.00009 -0.00055 -0.00145 0.00000 116 13 O 1S -0.00270 -0.00111 0.00267 0.00071 -0.00002 117 2S 0.00506 0.00266 -0.00527 -0.00030 0.00005 118 2PX 0.02583 0.01970 0.00936 0.00878 -0.00044 119 2PY -0.00428 0.00828 0.01330 -0.00995 -0.00054 120 2PZ 0.01236 0.00139 0.00513 0.03864 0.00012 121 3S 0.00699 0.00209 -0.00136 -0.01308 0.00020 122 3PX 0.01844 0.01430 0.00515 0.00804 -0.00014 123 3PY -0.00156 0.00547 0.00856 -0.01054 -0.00035 124 3PZ 0.00927 0.00095 0.00479 0.03084 0.00011 125 4XX -0.00054 -0.00073 -0.00059 0.00043 0.00002 126 4YY -0.00035 0.00064 0.00058 -0.00019 -0.00005 127 4ZZ 0.00009 -0.00003 -0.00020 0.00109 0.00000 128 4XY 0.00097 0.00064 -0.00018 0.00054 -0.00005 129 4XZ -0.00017 0.00018 0.00006 -0.00020 -0.00001 130 4YZ 0.00038 0.00014 0.00029 0.00154 0.00000 131 14 N 1S 0.00066 0.00053 0.00004 -0.00006 -0.00006 132 2S -0.00160 -0.00085 0.00017 -0.00053 0.00019 133 2PX 0.00402 -0.00177 0.00161 -0.00510 -0.00030 134 2PY 0.00381 -0.00472 0.00337 -0.00812 0.00059 135 2PZ -0.01708 0.00035 -0.00482 0.02347 -0.00015 136 3S -0.00946 -0.00791 -0.01241 0.00993 -0.00021 137 3PX 0.00033 -0.00027 0.00176 -0.00606 0.00019 138 3PY 0.00588 -0.00174 0.00554 -0.00517 0.00078 139 3PZ -0.01435 0.00068 -0.00313 0.02320 0.00001 140 4XX 0.00092 0.00003 0.00014 -0.00095 0.00003 141 4YY -0.00011 0.00031 0.00032 -0.00010 0.00000 142 4ZZ -0.00065 -0.00006 0.00001 0.00048 0.00002 143 4XY 0.00026 0.00012 -0.00037 -0.00024 0.00006 144 4XZ 0.00041 0.00006 0.00018 0.00060 -0.00001 145 4YZ -0.00008 -0.00007 0.00013 -0.00012 0.00002 146 15 H 1S 0.00253 -0.00065 0.00059 -0.00179 -0.00011 147 2S 0.00804 0.00248 0.00166 -0.00096 0.00006 148 16 H 1S -0.00432 -0.00092 0.00116 0.00366 0.00007 149 2S -0.00068 0.00124 0.00237 -0.00819 -0.00044 56 57 58 59 60 56 4YY 0.00128 57 4ZZ 0.00033 0.00092 58 4XY 0.00003 0.00002 0.00107 59 4XZ 0.00003 0.00001 -0.00009 0.00025 60 4YZ 0.00001 -0.00006 -0.00001 0.00001 0.00070 61 5 C 1S -0.00457 0.00180 0.00470 -0.00047 0.00067 62 2S 0.00736 -0.00418 -0.00951 0.00096 -0.00116 63 2PX -0.00855 0.00229 -0.00207 0.00007 0.00118 64 2PY -0.00396 -0.00564 -0.01190 0.00177 -0.00116 65 2PZ -0.00143 0.00232 0.00167 0.00568 -0.01090 66 3S 0.00808 -0.00206 -0.00757 0.00089 -0.00112 67 3PX -0.00321 0.00032 0.00075 -0.00011 0.00022 68 3PY -0.00122 -0.00125 -0.00290 0.00068 -0.00075 69 3PZ -0.00124 0.00143 0.00048 0.00354 -0.00778 70 4XX -0.00052 0.00007 -0.00012 -0.00001 0.00006 71 4YY 0.00057 -0.00027 0.00048 0.00001 -0.00011 72 4ZZ -0.00030 0.00027 0.00035 -0.00008 0.00007 73 4XY 0.00057 0.00039 0.00049 -0.00003 -0.00007 74 4XZ -0.00013 0.00004 -0.00005 -0.00003 -0.00039 75 4YZ -0.00011 0.00004 0.00000 0.00027 0.00005 76 6 C 1S 0.00098 0.00017 0.00126 -0.00009 -0.00015 77 2S -0.00203 -0.00004 -0.00246 0.00016 0.00042 78 2PX 0.00338 0.00034 0.00678 -0.00038 -0.00077 79 2PY -0.00008 0.00007 -0.00152 0.00037 -0.00096 80 2PZ -0.00220 0.00199 0.00010 0.00241 -0.01094 81 3S -0.00271 -0.00012 -0.00385 0.00043 0.00042 82 3PX 0.00156 0.00004 0.00155 -0.00001 -0.00050 83 3PY 0.00061 -0.00011 -0.00172 0.00033 -0.00086 84 3PZ -0.00160 0.00142 0.00017 0.00108 -0.00762 85 4XX 0.00017 -0.00010 -0.00035 0.00002 0.00001 86 4YY 0.00011 0.00001 0.00026 -0.00001 -0.00002 87 4ZZ 0.00003 0.00004 0.00015 -0.00001 -0.00002 88 4XY 0.00014 0.00015 0.00036 -0.00006 0.00004 89 4XZ 0.00005 -0.00007 -0.00003 -0.00022 0.00038 90 4YZ -0.00002 0.00000 -0.00002 0.00006 -0.00001 91 7 H 1S 0.00020 -0.00011 -0.00081 0.00015 -0.00008 92 2S 0.00104 -0.00033 0.00007 0.00009 -0.00045 93 8 H 1S 0.00845 0.00083 -0.00366 0.00053 -0.00102 94 2S 0.00631 0.00124 -0.00633 0.00085 -0.00058 95 9 H 1S -0.01067 -0.00615 -0.00082 -0.00044 0.00058 96 2S -0.00949 -0.00226 -0.00074 -0.00034 0.00092 97 10 H 1S 0.00818 0.00085 0.00440 -0.00033 -0.00096 98 2S 0.00578 0.00127 0.00683 -0.00059 -0.00066 99 11 H 1S 0.00022 -0.00017 0.00103 -0.00004 -0.00010 100 2S 0.00100 -0.00037 0.00017 0.00006 -0.00032 101 12 C 1S 0.00022 -0.00002 -0.00004 0.00002 -0.00002 102 2S -0.00050 0.00001 0.00005 -0.00003 0.00014 103 2PX 0.00090 -0.00013 0.00016 0.00005 -0.00018 104 2PY -0.00004 -0.00009 -0.00015 0.00002 0.00003 105 2PZ -0.00001 0.00001 -0.00015 -0.00038 0.00000 106 3S -0.00231 -0.00002 -0.00018 -0.00011 -0.00079 107 3PX 0.00090 0.00019 0.00047 -0.00005 -0.00029 108 3PY -0.00039 0.00009 0.00022 -0.00026 -0.00034 109 3PZ -0.00004 0.00002 -0.00014 -0.00046 0.00002 110 4XX 0.00003 0.00000 0.00005 -0.00001 0.00003 111 4YY 0.00001 0.00001 -0.00005 0.00001 -0.00002 112 4ZZ -0.00001 0.00001 0.00000 0.00000 -0.00001 113 4XY 0.00001 0.00001 0.00008 -0.00001 -0.00002 114 4XZ 0.00001 -0.00001 -0.00003 0.00000 0.00003 115 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00001 116 13 O 1S -0.00002 0.00003 0.00012 0.00000 0.00001 117 2S 0.00004 -0.00003 -0.00023 0.00004 -0.00011 118 2PX 0.00014 -0.00028 0.00081 -0.00019 0.00022 119 2PY 0.00014 -0.00007 0.00055 0.00000 -0.00005 120 2PZ 0.00016 -0.00014 -0.00018 -0.00008 0.00054 121 3S 0.00006 -0.00007 -0.00040 -0.00019 0.00021 122 3PX -0.00002 -0.00023 0.00061 -0.00009 0.00013 123 3PY 0.00011 -0.00008 0.00033 -0.00006 0.00009 124 3PZ 0.00010 -0.00010 -0.00011 0.00003 0.00035 125 4XX -0.00002 0.00002 -0.00001 0.00001 -0.00002 126 4YY 0.00002 0.00000 0.00004 0.00001 -0.00003 127 4ZZ 0.00000 0.00001 -0.00001 0.00001 -0.00003 128 4XY 0.00002 -0.00001 0.00002 0.00000 0.00001 129 4XZ 0.00000 0.00000 0.00001 0.00001 0.00001 130 4YZ 0.00001 -0.00001 0.00000 -0.00001 0.00003 131 14 N 1S 0.00000 -0.00002 -0.00006 0.00000 0.00005 132 2S -0.00002 0.00005 0.00016 -0.00002 -0.00013 133 2PX 0.00005 -0.00002 -0.00027 0.00008 0.00017 134 2PY -0.00029 0.00009 0.00024 -0.00001 -0.00003 135 2PZ -0.00013 0.00011 -0.00028 -0.00007 -0.00037 136 3S 0.00034 0.00008 -0.00001 0.00023 -0.00020 137 3PX -0.00018 0.00001 -0.00013 -0.00002 -0.00007 138 3PY -0.00047 0.00020 0.00022 -0.00011 -0.00059 139 3PZ -0.00019 0.00013 -0.00024 0.00003 -0.00049 140 4XX -0.00001 0.00000 -0.00003 0.00000 0.00004 141 4YY 0.00001 -0.00001 0.00003 -0.00001 0.00001 142 4ZZ -0.00002 0.00001 0.00001 0.00000 -0.00002 143 4XY -0.00002 0.00000 -0.00001 0.00000 0.00002 144 4XZ 0.00000 0.00000 -0.00002 0.00001 -0.00001 145 4YZ -0.00001 0.00000 0.00002 0.00001 -0.00001 146 15 H 1S -0.00001 -0.00001 -0.00022 0.00004 0.00010 147 2S -0.00012 -0.00009 -0.00018 0.00002 0.00026 148 16 H 1S -0.00005 0.00005 0.00019 -0.00002 -0.00007 149 2S 0.00030 -0.00020 0.00020 -0.00002 0.00090 61 62 63 64 65 61 5 C 1S 2.05276 62 2S -0.06328 0.32901 63 2PX -0.00016 0.00153 0.42323 64 2PY 0.00120 0.00416 0.00166 0.42246 65 2PZ -0.00001 -0.00120 -0.00280 -0.00978 0.32953 66 3S -0.17260 0.26461 0.01920 -0.01500 0.00246 67 3PX 0.00017 -0.01188 0.14011 -0.00046 0.00187 68 3PY 0.00155 -0.01971 0.00842 0.12186 0.00913 69 3PZ -0.00027 0.00215 0.00033 0.01019 0.22032 70 4XX -0.01766 -0.00215 0.01364 -0.00374 0.00019 71 4YY -0.01944 0.00091 -0.01735 -0.00315 0.00185 72 4ZZ -0.01135 -0.01584 -0.00023 0.00045 -0.00140 73 4XY -0.00224 0.00377 -0.00215 -0.01869 0.00251 74 4XZ 0.00039 -0.00076 0.00000 0.00249 0.00419 75 4YZ 0.00102 -0.00208 0.00226 0.00164 0.00640 76 6 C 1S 0.01704 -0.03489 -0.07971 0.00089 0.00186 77 2S -0.03482 0.06167 0.16719 -0.00712 -0.00464 78 2PX 0.08085 -0.16357 -0.32102 0.01191 0.01061 79 2PY -0.00275 0.00212 0.00741 0.01857 0.01884 80 2PZ -0.00144 0.00257 0.01135 0.02003 0.21672 81 3S 0.01220 0.01294 0.08153 0.04581 -0.00283 82 3PX 0.00824 -0.03164 -0.07986 0.01798 0.00554 83 3PY 0.00462 0.00302 -0.03312 0.03455 0.01313 84 3PZ -0.00051 -0.00031 0.00874 0.01047 0.13824 85 4XX -0.00661 0.01173 0.00493 0.00043 -0.00092 86 4YY 0.00316 -0.00746 -0.01226 0.00089 0.00025 87 4ZZ 0.00183 -0.00429 -0.00595 -0.00072 0.00066 88 4XY 0.00024 -0.00086 -0.00278 -0.01336 0.00011 89 4XZ 0.00022 -0.00036 -0.00039 0.00004 -0.01265 90 4YZ -0.00018 0.00040 0.00092 0.00018 0.00058 91 7 H 1S -0.00100 0.00225 0.00287 0.00325 0.00087 92 2S 0.00203 -0.00344 -0.00267 -0.00055 0.00492 93 8 H 1S -0.00820 0.01914 -0.01516 0.03191 -0.00215 94 2S -0.01338 0.02850 -0.02580 0.06558 -0.00563 95 9 H 1S 0.01274 -0.02718 0.03911 -0.02785 0.00180 96 2S 0.01624 -0.02928 0.07974 -0.05045 0.00326 97 10 H 1S -0.06074 0.11528 -0.13870 -0.22837 0.02641 98 2S -0.01456 0.02766 -0.11865 -0.20246 0.02305 99 11 H 1S 0.01295 -0.02669 -0.04371 0.02100 -0.00124 100 2S 0.01500 -0.02680 -0.07757 0.04254 -0.00077 101 12 C 1S 0.00206 -0.00581 -0.01038 -0.00050 0.00007 102 2S -0.00479 0.01209 0.02243 -0.00014 -0.00141 103 2PX 0.00964 -0.02182 -0.04284 -0.00093 0.00175 104 2PY 0.00056 0.00119 0.00007 0.00262 0.00147 105 2PZ -0.00047 0.00101 0.00118 -0.00268 -0.01166 106 3S -0.01528 0.03196 0.07912 0.02003 0.01376 107 3PX 0.00707 -0.01550 -0.03288 -0.01545 0.00530 108 3PY -0.00655 0.01089 0.04934 -0.01775 -0.00041 109 3PZ -0.00143 0.00259 0.00784 -0.00344 -0.01336 110 4XX 0.00020 -0.00021 -0.00113 0.00000 -0.00045 111 4YY 0.00019 -0.00088 -0.00103 0.00029 0.00049 112 4ZZ 0.00005 -0.00026 -0.00018 -0.00022 0.00012 113 4XY 0.00069 -0.00156 -0.00258 -0.00061 0.00050 114 4XZ -0.00013 0.00022 0.00061 0.00004 0.00116 115 4YZ 0.00004 -0.00008 -0.00010 0.00001 -0.00032 116 13 O 1S 0.00046 -0.00067 -0.00208 0.00048 0.00019 117 2S -0.00058 0.00066 0.00057 0.00066 0.00187 118 2PX 0.00254 -0.00106 -0.00932 -0.00156 -0.00472 119 2PY 0.00200 -0.00280 -0.00788 0.00015 -0.00253 120 2PZ -0.00148 0.00250 0.00525 0.00046 -0.00324 121 3S -0.00452 0.00796 0.03220 -0.01256 -0.01047 122 3PX 0.00147 0.00003 -0.00826 0.00334 -0.00174 123 3PY 0.00069 -0.00037 -0.00076 -0.00121 -0.00602 124 3PZ -0.00128 0.00228 0.00608 -0.00008 0.00119 125 4XX 0.00001 -0.00013 -0.00066 0.00051 0.00075 126 4YY 0.00040 -0.00067 -0.00249 0.00070 0.00060 127 4ZZ 0.00002 -0.00016 -0.00100 0.00050 0.00083 128 4XY 0.00029 -0.00048 -0.00149 0.00044 -0.00010 129 4XZ 0.00005 -0.00008 -0.00031 0.00008 -0.00004 130 4YZ -0.00004 0.00011 0.00020 -0.00011 -0.00037 131 14 N 1S -0.00083 0.00175 0.00358 0.00039 -0.00121 132 2S 0.00160 -0.00370 -0.00554 -0.00198 0.00256 133 2PX -0.00287 0.00559 0.00968 0.00011 -0.00384 134 2PY -0.00204 0.00334 0.00900 0.00003 -0.00161 135 2PZ -0.00072 0.00225 0.00352 0.00230 0.01176 136 3S 0.00775 -0.01558 -0.04790 0.00761 0.01085 137 3PX -0.00311 0.00602 0.01544 0.00048 -0.00140 138 3PY -0.00285 0.00474 0.01849 -0.00382 0.00693 139 3PZ -0.00106 0.00259 0.00679 0.00122 0.01581 140 4XX -0.00047 0.00095 0.00201 0.00000 -0.00085 141 4YY 0.00010 -0.00021 -0.00029 -0.00027 -0.00029 142 4ZZ -0.00006 0.00003 0.00055 -0.00013 0.00052 143 4XY -0.00011 0.00037 0.00052 0.00008 -0.00038 144 4XZ -0.00010 0.00025 0.00038 0.00024 0.00047 145 4YZ 0.00010 -0.00018 -0.00039 0.00005 0.00033 146 15 H 1S -0.00185 0.00384 0.00722 0.00023 -0.00176 147 2S -0.00254 0.00614 0.01240 0.00209 -0.00480 148 16 H 1S 0.00069 -0.00160 -0.00271 0.00004 0.00243 149 2S 0.00096 -0.00167 -0.00546 -0.00120 -0.01744 66 67 68 69 70 66 3S 0.25904 67 3PX 0.00920 0.05761 68 3PY -0.01980 0.00081 0.04155 69 3PZ 0.00348 0.00216 0.01037 0.14946 70 4XX -0.00184 0.00357 -0.00069 0.00005 0.00105 71 4YY 0.00185 -0.00464 -0.00104 0.00094 -0.00063 72 4ZZ -0.01167 0.00042 0.00106 -0.00100 0.00019 73 4XY 0.00609 -0.00059 -0.00504 0.00094 -0.00006 74 4XZ -0.00072 0.00014 0.00097 0.00287 0.00001 75 4YZ -0.00176 0.00068 0.00079 0.00410 0.00009 76 6 C 1S 0.01003 -0.00775 0.00426 0.00018 -0.00665 77 2S 0.01426 0.03282 0.00295 -0.00279 0.01177 78 2PX -0.17065 -0.10895 0.01144 0.00379 -0.00673 79 2PY 0.03797 -0.00010 0.01788 0.01294 0.00144 80 2PZ 0.00320 0.00711 0.01436 0.14337 0.00057 81 3S -0.04429 -0.00401 0.01571 0.00022 0.00959 82 3PX -0.01398 -0.01554 0.00291 0.00438 -0.00210 83 3PY 0.02091 -0.00784 0.00779 0.01103 -0.00106 84 3PZ -0.00081 0.00386 0.00995 0.09176 0.00054 85 4XX 0.01155 0.00221 -0.00105 -0.00047 -0.00005 86 4YY -0.00930 -0.00485 0.00072 0.00001 -0.00017 87 4ZZ -0.00191 -0.00107 -0.00029 0.00046 -0.00046 88 4XY 0.00222 -0.00057 -0.00348 -0.00055 0.00003 89 4XZ -0.00072 -0.00027 -0.00044 -0.00869 -0.00001 90 4YZ 0.00103 0.00058 0.00006 -0.00002 -0.00001 91 7 H 1S 0.01449 0.00080 0.00161 0.00045 -0.00024 92 2S 0.01509 0.00142 0.00409 0.00197 -0.00054 93 8 H 1S 0.03567 -0.02169 0.01713 -0.00040 0.00009 94 2S 0.03679 -0.02602 0.02489 -0.00107 -0.00026 95 9 H 1S -0.05319 0.00807 -0.01201 0.00092 0.00775 96 2S -0.04637 0.01979 -0.01814 0.00137 0.00822 97 10 H 1S 0.10400 -0.04758 -0.07372 0.00883 -0.00339 98 2S 0.03277 -0.03633 -0.05857 0.00679 -0.00294 99 11 H 1S -0.06758 -0.02252 0.00358 -0.00052 0.00117 100 2S -0.04764 -0.02494 0.00542 0.00168 -0.00196 101 12 C 1S -0.00312 -0.00233 0.00029 0.00028 0.00040 102 2S 0.01224 0.00792 0.00126 -0.00188 -0.00075 103 2PX -0.06707 -0.04466 0.01363 -0.00018 0.00102 104 2PY -0.03202 -0.01372 -0.01518 0.00559 -0.00037 105 2PZ 0.00708 0.00783 -0.01161 -0.01138 -0.00006 106 3S 0.04512 0.03966 0.00241 0.01029 0.00005 107 3PX -0.04484 -0.03092 0.00326 0.00056 -0.00008 108 3PY 0.00565 0.01343 -0.00077 -0.00158 0.00042 109 3PZ 0.00815 0.00721 -0.00538 -0.01162 0.00001 110 4XX -0.00323 -0.00209 0.00046 -0.00069 -0.00007 111 4YY 0.00213 0.00142 -0.00135 0.00062 0.00009 112 4ZZ -0.00035 -0.00012 0.00014 0.00035 0.00004 113 4XY 0.00076 0.00049 -0.00144 0.00093 0.00009 114 4XZ 0.00095 0.00078 -0.00052 0.00128 -0.00003 115 4YZ -0.00043 -0.00029 0.00082 0.00039 0.00003 116 13 O 1S -0.00161 -0.00381 0.00594 -0.00083 -0.00005 117 2S 0.00230 0.00528 -0.01000 0.00287 0.00003 118 2PX -0.08934 -0.04912 0.00280 -0.00873 -0.00077 119 2PY -0.04701 -0.03620 0.03582 -0.00915 -0.00008 120 2PZ 0.01237 0.00858 -0.00866 -0.01085 -0.00025 121 3S 0.01328 0.02036 -0.02202 -0.00433 0.00034 122 3PX -0.05833 -0.03287 0.00419 -0.00512 -0.00065 123 3PY -0.02926 -0.02147 0.02081 -0.00867 -0.00009 124 3PZ 0.00880 0.00658 -0.00642 -0.00479 -0.00016 125 4XX 0.00333 0.00167 -0.00013 0.00072 0.00000 126 4YY -0.00439 -0.00352 0.00243 0.00006 -0.00002 127 4ZZ -0.00009 -0.00025 -0.00017 0.00045 -0.00002 128 4XY -0.00360 -0.00193 -0.00038 -0.00013 -0.00002 129 4XZ -0.00141 -0.00090 0.00036 0.00019 0.00000 130 4YZ 0.00030 0.00020 -0.00021 -0.00071 -0.00001 131 14 N 1S 0.00435 0.00294 0.00233 -0.00137 -0.00005 132 2S -0.00919 -0.00529 -0.00532 0.00274 0.00020 133 2PX 0.02447 0.01334 0.00387 -0.00440 -0.00031 134 2PY 0.02085 0.00985 0.00680 -0.00646 0.00016 135 2PZ 0.00034 0.00165 0.01181 0.01406 -0.00016 136 3S -0.00339 -0.00940 -0.01094 0.01202 0.00027 137 3PX 0.01709 0.01104 0.00388 -0.00219 -0.00006 138 3PY 0.01133 0.00845 0.00195 0.00033 0.00019 139 3PZ -0.00114 0.00170 0.00897 0.01673 -0.00010 140 4XX 0.00203 0.00139 -0.00045 -0.00071 -0.00005 141 4YY -0.00176 -0.00109 0.00049 -0.00042 0.00001 142 4ZZ 0.00019 0.00025 0.00057 0.00047 0.00002 143 4XY 0.00010 0.00023 -0.00050 -0.00021 -0.00003 144 4XZ 0.00059 0.00032 0.00003 0.00040 -0.00002 145 4YZ -0.00085 -0.00069 0.00046 0.00017 0.00001 146 15 H 1S 0.01267 0.00762 0.00001 -0.00118 -0.00023 147 2S 0.00518 0.00480 0.00022 -0.00414 -0.00035 148 16 H 1S -0.00439 -0.00405 0.00597 0.00137 0.00013 149 2S -0.00850 -0.00760 0.00676 -0.01386 -0.00005 71 72 73 74 75 71 4YY 0.00133 72 4ZZ 0.00002 0.00091 73 4XY 0.00037 -0.00022 0.00158 74 4XZ -0.00006 0.00005 -0.00012 0.00057 75 4YZ -0.00010 0.00005 -0.00012 -0.00017 0.00039 76 6 C 1S 0.00313 0.00182 0.00053 0.00019 -0.00018 77 2S -0.00755 -0.00422 -0.00064 -0.00044 0.00044 78 2PX 0.01240 0.00683 -0.00080 0.00057 -0.00063 79 2PY -0.00078 -0.00085 0.01386 -0.00028 -0.00025 80 2PZ -0.00029 -0.00050 -0.00018 0.01218 -0.00014 81 3S -0.00659 -0.00160 -0.00363 -0.00038 0.00101 82 3PX 0.00362 0.00122 0.00054 0.00027 -0.00027 83 3PY 0.00077 -0.00038 0.00440 0.00010 -0.00011 84 3PZ -0.00032 -0.00019 0.00017 0.00818 -0.00060 85 4XX -0.00010 -0.00047 0.00004 -0.00004 -0.00005 86 4YY 0.00045 0.00029 -0.00020 0.00008 -0.00003 87 4ZZ 0.00027 0.00027 0.00004 -0.00003 0.00002 88 4XY 0.00019 0.00002 0.00125 -0.00012 -0.00008 89 4XZ -0.00006 0.00008 -0.00013 0.00005 -0.00032 90 4YZ -0.00004 -0.00001 0.00004 0.00033 -0.00006 91 7 H 1S 0.00085 0.00005 0.00109 -0.00009 -0.00013 92 2S 0.00201 -0.00004 0.00290 -0.00022 -0.00030 93 8 H 1S -0.00244 -0.00014 -0.00103 0.00012 0.00031 94 2S -0.00269 -0.00049 -0.00243 0.00025 0.00037 95 9 H 1S -0.00490 0.00068 -0.00524 0.00040 0.00076 96 2S -0.00710 0.00113 -0.00264 0.00013 0.00102 97 10 H 1S 0.00898 -0.00584 0.01386 -0.00151 -0.00213 98 2S 0.00826 -0.00202 0.01253 -0.00124 -0.00158 99 11 H 1S 0.00133 0.00089 -0.00910 0.00084 0.00014 100 2S 0.00277 0.00112 -0.00787 0.00081 0.00000 101 12 C 1S 0.00029 -0.00017 0.00045 -0.00002 -0.00007 102 2S -0.00070 0.00011 -0.00088 -0.00010 0.00015 103 2PX 0.00139 0.00023 0.00212 -0.00025 -0.00019 104 2PY -0.00004 0.00034 -0.00040 -0.00020 0.00026 105 2PZ -0.00014 0.00005 0.00029 0.00031 -0.00048 106 3S -0.00274 -0.00079 -0.00204 0.00049 0.00033 107 3PX 0.00121 0.00061 0.00047 -0.00044 0.00006 108 3PY -0.00116 -0.00031 -0.00086 0.00078 -0.00037 109 3PZ -0.00033 -0.00002 -0.00005 0.00029 -0.00058 110 4XX 0.00005 0.00005 -0.00005 -0.00007 0.00003 111 4YY 0.00001 -0.00004 0.00015 -0.00003 0.00000 112 4ZZ 0.00000 0.00000 0.00003 0.00005 -0.00001 113 4XY 0.00010 0.00002 0.00035 -0.00004 -0.00001 114 4XZ 0.00002 -0.00003 -0.00005 -0.00052 0.00021 115 4YZ 0.00000 0.00001 0.00007 0.00012 -0.00005 116 13 O 1S 0.00016 0.00012 -0.00006 -0.00009 0.00002 117 2S -0.00022 -0.00018 0.00029 0.00015 0.00000 118 2PX 0.00039 0.00079 -0.00146 -0.00076 0.00036 119 2PY 0.00035 0.00039 -0.00057 0.00076 -0.00037 120 2PZ -0.00011 -0.00033 -0.00073 -0.00355 0.00123 121 3S -0.00105 -0.00044 -0.00012 0.00069 -0.00043 122 3PX 0.00032 0.00052 -0.00106 -0.00059 0.00032 123 3PY 0.00011 0.00025 -0.00054 0.00070 -0.00039 124 3PZ -0.00010 -0.00027 -0.00061 -0.00267 0.00104 125 4XX 0.00001 -0.00001 0.00003 -0.00001 0.00002 126 4YY 0.00008 0.00004 0.00004 0.00004 -0.00001 127 4ZZ 0.00002 0.00000 0.00003 -0.00006 0.00003 128 4XY 0.00005 0.00003 -0.00004 -0.00004 0.00002 129 4XZ 0.00001 0.00001 0.00001 0.00001 0.00000 130 4YZ 0.00000 -0.00001 -0.00001 -0.00015 0.00004 131 14 N 1S -0.00011 -0.00003 -0.00034 0.00001 0.00002 132 2S 0.00015 0.00006 0.00079 0.00001 -0.00006 133 2PX -0.00024 -0.00019 -0.00099 0.00047 -0.00011 134 2PY -0.00051 -0.00023 -0.00088 0.00080 -0.00031 135 2PZ 0.00011 0.00004 -0.00053 -0.00160 0.00081 136 3S 0.00120 0.00011 0.00240 -0.00060 0.00025 137 3PX -0.00046 -0.00021 -0.00061 0.00054 -0.00018 138 3PY -0.00075 -0.00017 -0.00090 0.00072 -0.00021 139 3PZ -0.00001 0.00000 -0.00051 -0.00144 0.00086 140 4XX -0.00006 -0.00001 -0.00013 0.00007 -0.00002 141 4YY 0.00001 0.00001 0.00003 -0.00001 -0.00001 142 4ZZ -0.00002 0.00000 -0.00001 -0.00003 0.00002 143 4XY -0.00003 0.00001 -0.00004 0.00002 0.00000 144 4XZ 0.00000 -0.00001 -0.00004 -0.00003 0.00003 145 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00000 146 15 H 1S -0.00017 -0.00008 -0.00057 0.00018 -0.00001 147 2S -0.00035 -0.00002 -0.00113 0.00008 0.00005 148 16 H 1S 0.00010 0.00002 0.00006 -0.00024 0.00008 149 2S 0.00028 0.00013 0.00005 0.00013 -0.00030 76 77 78 79 80 76 6 C 1S 2.05315 77 2S -0.06409 0.33125 78 2PX -0.00206 -0.00278 0.42969 79 2PY 0.00309 -0.00235 -0.00853 0.42858 80 2PZ 0.00004 -0.00175 -0.00303 -0.01218 0.32060 81 3S -0.17674 0.27170 0.07887 0.01011 -0.00923 82 3PX 0.00159 0.00481 0.11041 0.01957 0.00210 83 3PY 0.00262 -0.02566 0.01699 0.16330 -0.00089 84 3PZ -0.00073 0.00212 -0.00002 -0.00067 0.21064 85 4XX -0.01767 -0.00189 -0.01201 -0.00165 -0.00030 86 4YY -0.01961 0.00087 0.01741 -0.00442 0.00107 87 4ZZ -0.01136 -0.01586 -0.00074 0.00003 -0.00081 88 4XY 0.00223 -0.00393 0.00070 0.01987 -0.00239 89 4XZ -0.00010 0.00016 0.00037 -0.00237 -0.00402 90 4YZ 0.00088 -0.00182 -0.00209 0.00093 0.00708 91 7 H 1S -0.00756 0.01722 0.01541 0.03210 -0.00264 92 2S -0.01357 0.02720 0.03330 0.06946 -0.00395 93 8 H 1S -0.00086 0.00133 -0.00165 0.00456 -0.00004 94 2S 0.00144 -0.00233 -0.00072 0.00573 -0.00088 95 9 H 1S -0.00818 0.01897 -0.03512 0.00334 0.00070 96 2S -0.01345 0.02861 -0.06631 0.01095 0.00056 97 10 H 1S 0.01303 -0.02796 0.04217 0.01943 -0.00306 98 2S 0.01694 -0.03082 0.07756 0.04112 -0.00540 99 11 H 1S -0.06155 0.11701 0.13421 -0.23447 0.01931 100 2S -0.01261 0.02305 0.10708 -0.18612 0.01502 101 12 C 1S -0.00411 0.00751 0.01338 0.00836 -0.00094 102 2S 0.00927 -0.01805 -0.03062 -0.01766 -0.00075 103 2PX -0.01569 0.03400 0.05148 0.03041 -0.00417 104 2PY -0.00231 0.00435 0.00368 -0.00378 -0.00635 105 2PZ 0.00098 -0.00272 -0.00110 0.00849 0.00960 106 3S 0.01474 -0.02259 -0.09762 -0.03052 0.01790 107 3PX -0.00906 0.01480 0.04613 -0.00109 -0.00566 108 3PY 0.00449 -0.00881 -0.06251 -0.04674 0.01863 109 3PZ 0.00206 -0.00465 -0.01147 -0.00319 0.00522 110 4XX -0.00091 0.00201 0.00399 0.00165 -0.00142 111 4YY 0.00000 -0.00007 -0.00004 0.00224 -0.00048 112 4ZZ -0.00022 0.00037 0.00029 0.00046 0.00061 113 4XY -0.00164 0.00327 0.00562 0.00807 -0.00138 114 4XZ 0.00028 -0.00058 -0.00137 -0.00124 -0.00958 115 4YZ -0.00006 0.00024 -0.00015 0.00089 0.00135 116 13 O 1S -0.00118 0.00318 0.00512 -0.00170 -0.00143 117 2S 0.00252 -0.00662 -0.00678 0.00930 0.00344 118 2PX -0.01086 0.02343 0.03298 -0.01566 -0.01180 119 2PY -0.00361 0.01167 0.01224 -0.01932 0.01629 120 2PZ 0.00345 -0.00815 -0.01193 -0.01204 -0.05460 121 3S 0.00551 -0.01370 -0.04843 -0.01651 0.01096 122 3PX -0.00698 0.01572 0.02557 -0.00713 -0.00896 123 3PY -0.00174 0.00647 0.00293 -0.01737 0.01295 124 3PZ 0.00241 -0.00587 -0.01117 -0.01161 -0.04089 125 4XX 0.00027 -0.00064 0.00064 0.00107 -0.00014 126 4YY -0.00050 0.00133 0.00340 0.00154 0.00083 127 4ZZ 0.00005 -0.00019 0.00104 0.00162 -0.00063 128 4XY -0.00081 0.00160 0.00281 0.00003 -0.00070 129 4XZ -0.00018 0.00046 0.00059 0.00033 -0.00016 130 4YZ 0.00014 -0.00028 -0.00047 -0.00017 -0.00233 131 14 N 1S 0.00133 -0.00278 -0.00498 -0.00718 0.00070 132 2S -0.00330 0.00645 0.00864 0.01570 -0.00070 133 2PX 0.00544 -0.01195 -0.01408 -0.01804 0.00887 134 2PY 0.00321 -0.00717 -0.01186 -0.01480 0.01729 135 2PZ 0.00236 -0.00281 -0.00694 -0.01441 -0.02976 136 3S -0.00672 0.01389 0.05800 0.06358 -0.01460 137 3PX 0.00360 -0.00840 -0.02061 -0.01238 0.01105 138 3PY 0.00323 -0.00768 -0.02294 -0.02116 0.01961 139 3PZ 0.00221 -0.00318 -0.01100 -0.01548 -0.02527 140 4XX 0.00077 -0.00169 -0.00282 -0.00249 0.00132 141 4YY -0.00033 0.00064 0.00049 0.00014 -0.00012 142 4ZZ -0.00008 0.00002 -0.00058 -0.00038 -0.00045 143 4XY 0.00039 -0.00076 -0.00091 -0.00078 0.00027 144 4XZ 0.00019 -0.00040 -0.00053 -0.00068 -0.00058 145 4YZ -0.00013 0.00032 0.00055 -0.00024 0.00041 146 15 H 1S 0.00340 -0.00736 -0.01020 -0.01057 0.00296 147 2S 0.00358 -0.00697 -0.01469 -0.02049 0.00128 148 16 H 1S -0.00164 0.00404 0.00460 0.00068 -0.00449 149 2S -0.00219 0.00549 0.00929 0.00039 -0.00310 81 82 83 84 85 81 3S 0.28881 82 3PX 0.01812 0.05567 83 3PY 0.00156 0.02560 0.08800 84 3PZ -0.00382 -0.00071 -0.00099 0.14119 85 4XX -0.00363 -0.00176 -0.00078 -0.00037 0.00097 86 4YY 0.00459 0.00300 -0.00071 0.00069 -0.00058 87 4ZZ -0.01184 -0.00066 0.00095 -0.00065 0.00019 88 4XY -0.00449 0.00057 0.00652 -0.00107 0.00004 89 4XZ 0.00008 -0.00021 -0.00115 -0.00249 0.00000 90 4YZ -0.00218 -0.00026 0.00031 0.00442 0.00008 91 7 H 1S 0.03943 0.01947 0.02333 -0.00199 0.00053 92 2S 0.04634 0.02811 0.03847 0.00002 -0.00020 93 8 H 1S 0.01995 -0.00174 0.00748 -0.00061 -0.00010 94 2S 0.02039 -0.00316 0.01375 -0.00216 -0.00040 95 9 H 1S 0.03760 -0.02612 -0.00650 0.00131 -0.00114 96 2S 0.03497 -0.03221 -0.00791 0.00143 -0.00051 97 10 H 1S -0.05018 0.00975 0.00543 -0.00150 0.00221 98 2S -0.04481 0.01887 0.01141 -0.00197 -0.00107 99 11 H 1S 0.11859 0.02603 -0.08687 0.00974 -0.00362 100 2S 0.03891 0.02817 -0.04748 0.00417 -0.00322 101 12 C 1S 0.02265 0.00998 0.01590 -0.00279 -0.00228 102 2S -0.04535 -0.01820 -0.03278 0.00375 0.00482 103 2PX 0.07468 -0.01738 0.01532 0.00012 -0.00939 104 2PY 0.07018 -0.01135 0.03818 -0.01357 -0.00028 105 2PZ 0.00541 0.01437 0.02444 0.00321 0.00091 106 3S -0.06836 -0.01721 -0.03864 0.01624 0.00748 107 3PX 0.04542 -0.02222 -0.00792 0.00214 -0.00374 108 3PY -0.03112 -0.03563 -0.03508 0.01571 0.00131 109 3PZ -0.00857 0.00289 0.00519 0.00465 0.00079 110 4XX 0.00381 -0.00349 -0.00237 -0.00002 0.00011 111 4YY 0.00079 0.00537 0.00730 -0.00107 -0.00031 112 4ZZ 0.00117 0.00022 0.00010 -0.00021 -0.00013 113 4XY 0.00584 0.00675 0.00794 -0.00210 -0.00014 114 4XZ -0.00029 0.00076 0.00095 -0.00657 0.00005 115 4YZ -0.00139 -0.00033 -0.00153 -0.00025 -0.00008 116 13 O 1S -0.00396 -0.00394 -0.01621 0.00169 -0.00005 117 2S 0.00390 0.00763 0.03161 -0.00173 0.00003 118 2PX 0.10468 -0.08232 -0.03162 0.00357 -0.00152 119 2PY -0.01915 -0.07085 -0.10138 0.03082 -0.00238 120 2PZ -0.00695 0.00574 0.01329 -0.02284 0.00094 121 3S -0.00175 0.00060 0.04068 -0.00242 0.00094 122 3PX 0.06593 -0.05404 -0.02544 0.00297 -0.00059 123 3PY -0.01085 -0.04703 -0.06420 0.02009 -0.00122 124 3PZ -0.00387 0.00266 0.00924 -0.01789 0.00069 125 4XX -0.00299 0.00381 0.00122 -0.00044 0.00015 126 4YY 0.00149 -0.00395 -0.00474 0.00173 -0.00027 127 4ZZ 0.00109 0.00075 0.00159 -0.00028 -0.00003 128 4XY 0.00624 -0.00136 0.00140 -0.00048 -0.00019 129 4XZ 0.00144 -0.00118 -0.00066 -0.00030 -0.00007 130 4YZ -0.00056 -0.00009 0.00008 -0.00091 0.00003 131 14 N 1S -0.01185 -0.00279 -0.01254 0.00155 0.00047 132 2S 0.02443 0.00546 0.02647 -0.00227 -0.00106 133 2PX -0.04036 -0.00154 -0.02318 0.00860 0.00190 134 2PY -0.03746 -0.00406 -0.02936 0.02305 0.00119 135 2PZ -0.03199 -0.01142 -0.04270 -0.03091 0.00051 136 3S 0.04923 0.05568 0.08224 -0.01864 -0.00313 137 3PX -0.03287 -0.00610 -0.02013 0.01012 0.00149 138 3PY -0.02387 -0.01322 -0.02180 0.02385 0.00126 139 3PZ -0.02462 -0.01211 -0.03425 -0.02647 0.00044 140 4XX -0.00266 -0.00057 -0.00094 0.00092 0.00030 141 4YY 0.00074 -0.00161 -0.00132 0.00039 -0.00011 142 4ZZ -0.00152 -0.00059 -0.00199 -0.00035 0.00001 143 4XY -0.00028 -0.00017 0.00020 -0.00001 0.00015 144 4XZ -0.00064 -0.00007 -0.00027 -0.00030 0.00008 145 4YZ 0.00030 -0.00086 -0.00103 0.00065 -0.00007 146 15 H 1S -0.01831 -0.00087 -0.00754 0.00122 0.00128 147 2S -0.01096 -0.01178 -0.01633 0.00191 0.00173 148 16 H 1S -0.00399 -0.00593 -0.01471 -0.00166 -0.00058 149 2S -0.00084 -0.01027 -0.02011 -0.00052 -0.00060 86 87 88 89 90 86 4YY 0.00133 87 4ZZ 0.00001 0.00091 88 4XY -0.00031 0.00020 0.00162 89 4XZ 0.00008 -0.00006 -0.00008 0.00062 90 4YZ -0.00010 0.00004 0.00005 0.00017 0.00038 91 7 H 1S -0.00257 -0.00019 0.00117 -0.00018 0.00028 92 2S -0.00235 -0.00062 0.00285 -0.00042 0.00014 93 8 H 1S 0.00091 -0.00002 -0.00100 0.00003 -0.00007 94 2S 0.00182 -0.00012 -0.00235 0.00014 -0.00015 95 9 H 1S -0.00123 -0.00013 0.00174 -0.00016 0.00009 96 2S -0.00247 -0.00044 0.00235 -0.00026 0.00017 97 10 H 1S 0.00064 0.00075 0.00912 -0.00095 -0.00021 98 2S 0.00222 0.00123 0.00913 -0.00082 -0.00030 99 11 H 1S 0.00924 -0.00578 -0.01343 0.00134 -0.00157 100 2S 0.00837 -0.00178 -0.01139 0.00099 -0.00107 101 12 C 1S 0.00185 -0.00051 -0.00070 0.00008 -0.00030 102 2S -0.00362 0.00098 0.00166 -0.00017 0.00043 103 2PX 0.00641 -0.00067 -0.00546 0.00072 -0.00065 104 2PY 0.00018 0.00011 0.00002 -0.00038 -0.00055 105 2PZ -0.00002 -0.00041 0.00109 0.00233 0.00140 106 3S -0.00758 0.00115 0.00061 -0.00082 0.00077 107 3PX 0.00326 -0.00033 -0.00014 0.00018 -0.00090 108 3PY -0.00122 0.00049 -0.00136 0.00038 0.00057 109 3PZ -0.00024 -0.00012 0.00036 0.00162 0.00083 110 4XX 0.00000 -0.00012 0.00055 0.00002 -0.00008 111 4YY 0.00029 -0.00003 -0.00036 -0.00004 -0.00003 112 4ZZ 0.00003 0.00000 -0.00003 -0.00002 0.00001 113 4XY 0.00004 -0.00014 0.00020 -0.00012 -0.00006 114 4XZ -0.00007 0.00010 -0.00007 -0.00029 -0.00047 115 4YZ 0.00002 0.00003 -0.00010 -0.00004 0.00007 116 13 O 1S -0.00022 0.00002 -0.00003 0.00006 -0.00009 117 2S 0.00028 0.00003 0.00003 -0.00021 0.00029 118 2PX 0.00020 -0.00030 0.00240 0.00115 -0.00086 119 2PY 0.00084 0.00039 -0.00166 0.00099 0.00045 120 2PZ -0.00007 0.00001 0.00013 0.00092 -0.00180 121 3S -0.00003 0.00007 -0.00052 0.00053 0.00096 122 3PX -0.00029 -0.00020 0.00194 0.00064 -0.00061 123 3PY 0.00041 0.00022 -0.00094 0.00093 0.00052 124 3PZ -0.00011 0.00006 -0.00002 0.00026 -0.00154 125 4XX -0.00008 0.00000 0.00006 -0.00009 -0.00001 126 4YY 0.00010 0.00002 -0.00005 0.00001 -0.00001 127 4ZZ 0.00002 0.00000 0.00007 -0.00001 -0.00004 128 4XY 0.00015 -0.00006 0.00001 0.00004 -0.00005 129 4XZ 0.00001 0.00001 0.00000 -0.00005 -0.00003 130 4YZ -0.00001 0.00000 0.00002 0.00008 -0.00006 131 14 N 1S -0.00030 0.00005 0.00024 0.00012 0.00013 132 2S 0.00069 -0.00016 -0.00049 -0.00024 -0.00025 133 2PX -0.00132 0.00005 0.00101 0.00025 0.00057 134 2PY -0.00076 -0.00015 0.00100 0.00043 0.00056 135 2PZ -0.00078 0.00090 -0.00038 -0.00140 -0.00156 136 3S 0.00277 -0.00070 -0.00041 -0.00132 -0.00102 137 3PX -0.00117 0.00011 0.00046 0.00020 0.00054 138 3PY -0.00098 0.00005 0.00052 0.00013 0.00030 139 3PZ -0.00076 0.00088 -0.00060 -0.00169 -0.00158 140 4XX -0.00021 0.00003 0.00011 0.00006 0.00010 141 4YY 0.00007 0.00000 -0.00006 0.00005 0.00000 142 4ZZ -0.00003 0.00002 0.00001 -0.00005 -0.00004 143 4XY -0.00010 0.00003 0.00004 0.00003 0.00004 144 4XZ -0.00007 0.00002 0.00001 -0.00007 -0.00005 145 4YZ 0.00004 0.00000 -0.00004 -0.00004 -0.00002 146 15 H 1S -0.00095 0.00014 0.00048 0.00002 0.00023 147 2S -0.00139 0.00021 0.00060 0.00030 0.00027 148 16 H 1S 0.00026 0.00006 -0.00016 -0.00022 -0.00040 149 2S 0.00035 -0.00014 0.00013 0.00106 0.00055 91 92 93 94 95 91 7 H 1S 0.21794 92 2S 0.16890 0.16043 93 8 H 1S -0.02230 -0.02164 0.21708 94 2S -0.02174 -0.02200 0.16908 0.15125 95 9 H 1S -0.00999 -0.02162 -0.02184 -0.02254 0.21719 96 2S -0.02155 -0.03471 -0.02191 -0.02277 0.16892 97 10 H 1S 0.00332 0.01055 -0.01040 -0.02262 -0.02182 98 2S 0.00720 0.02035 -0.02238 -0.03554 -0.02226 99 11 H 1S -0.01126 -0.02281 0.00276 0.00576 -0.01026 100 2S -0.01928 -0.02957 0.00937 0.01964 -0.01947 101 12 C 1S 0.00532 0.00724 0.00315 0.00725 -0.00130 102 2S -0.01168 -0.01611 -0.00638 -0.01383 0.00370 103 2PX 0.02179 0.03271 0.01312 0.02476 -0.00382 104 2PY -0.00757 -0.00945 -0.00090 -0.00085 0.00067 105 2PZ 0.00405 -0.00431 -0.00145 -0.00015 0.00020 106 3S -0.03019 -0.03344 -0.02662 -0.03684 0.00335 107 3PX 0.00720 0.01453 0.01066 0.01030 0.00015 108 3PY -0.01795 -0.01762 -0.00265 -0.00367 0.00077 109 3PZ 0.00106 -0.00034 -0.00046 -0.00031 0.00013 110 4XX -0.00062 -0.00102 -0.00047 -0.00137 -0.00038 111 4YY 0.00059 0.00315 0.00087 0.00196 -0.00001 112 4ZZ 0.00039 -0.00106 0.00001 0.00027 0.00015 113 4XY 0.00195 0.00293 -0.00067 -0.00037 -0.00004 114 4XZ 0.00020 -0.00046 0.00018 0.00053 -0.00001 115 4YZ 0.00019 -0.00317 0.00009 0.00069 0.00000 116 13 O 1S -0.00015 -0.00164 -0.00069 -0.00079 -0.00029 117 2S 0.00144 0.00565 0.00169 0.00146 0.00074 118 2PX -0.00911 -0.00350 -0.00841 -0.02264 -0.00099 119 2PY -0.00064 -0.00088 0.00121 -0.00388 -0.00119 120 2PZ -0.00260 0.02771 0.00223 -0.00098 0.00043 121 3S -0.00739 -0.00670 0.00339 0.00513 0.00105 122 3PX -0.00621 -0.00203 -0.00854 -0.01940 -0.00122 123 3PY -0.00214 -0.00424 0.00060 -0.00274 -0.00110 124 3PZ -0.00358 0.01927 0.00168 -0.00071 0.00039 125 4XX 0.00045 0.00026 -0.00007 0.00011 0.00006 126 4YY 0.00062 0.00084 0.00008 -0.00024 -0.00014 127 4ZZ 0.00022 0.00072 -0.00003 -0.00003 0.00002 128 4XY -0.00011 0.00026 -0.00015 -0.00030 -0.00025 129 4XZ -0.00002 -0.00063 -0.00006 -0.00006 -0.00004 130 4YZ 0.00013 0.00106 0.00006 -0.00006 0.00001 131 14 N 1S 0.00217 -0.00580 -0.00055 -0.00100 -0.00042 132 2S -0.00631 0.01174 0.00098 0.00171 0.00107 133 2PX 0.00599 -0.00617 -0.00092 -0.00152 -0.00127 134 2PY -0.01850 0.01006 -0.00106 -0.00892 0.00181 135 2PZ 0.00158 -0.05625 0.00135 0.00712 -0.00030 136 3S 0.00312 0.02854 0.00698 0.01320 0.00144 137 3PX -0.00505 -0.01013 -0.00181 -0.00266 -0.00070 138 3PY -0.02095 0.00552 -0.00146 -0.00862 0.00306 139 3PZ -0.00259 -0.04978 0.00138 0.00640 0.00040 140 4XX -0.00007 -0.00032 -0.00031 -0.00063 -0.00002 141 4YY -0.00051 0.00020 0.00001 -0.00012 -0.00001 142 4ZZ -0.00075 -0.00186 -0.00001 -0.00001 0.00007 143 4XY -0.00080 -0.00121 -0.00012 -0.00028 0.00029 144 4XZ 0.00050 0.00030 -0.00007 -0.00012 -0.00006 145 4YZ -0.00129 0.00030 0.00012 -0.00015 0.00014 146 15 H 1S 0.00365 -0.00476 -0.00068 -0.00052 -0.00051 147 2S 0.00310 -0.00516 -0.00319 -0.00581 -0.00036 148 16 H 1S -0.00534 -0.00184 0.00034 -0.00090 0.00004 149 2S 0.00793 0.00389 -0.00121 -0.00217 -0.00229 96 97 98 99 100 96 2S 0.15090 97 10 H 1S -0.02210 0.21696 98 2S -0.02257 0.16776 0.14861 99 11 H 1S -0.02124 -0.02191 -0.02260 0.21423 100 2S -0.03140 -0.01900 -0.02009 0.15210 0.13862 101 12 C 1S -0.00316 0.00286 0.00558 0.00553 0.01197 102 2S 0.00740 -0.00569 -0.01048 -0.01371 -0.02830 103 2PX -0.00664 0.01225 0.02577 0.02807 0.02888 104 2PY 0.00245 -0.00195 -0.00714 0.00479 0.02144 105 2PZ 0.00055 0.00115 -0.00134 -0.00468 0.00950 106 3S 0.01655 -0.02775 -0.03553 -0.02982 -0.04276 107 3PX -0.00489 0.01316 0.01610 0.01806 0.00157 108 3PY 0.00330 -0.00554 -0.00865 0.00166 -0.00546 109 3PZ 0.00053 -0.00088 -0.00253 -0.00307 0.00275 110 4XX -0.00046 0.00002 -0.00021 -0.00071 -0.00467 111 4YY -0.00005 0.00040 0.00077 0.00080 0.00670 112 4ZZ 0.00009 0.00013 0.00026 0.00000 -0.00014 113 4XY -0.00015 0.00151 0.00220 -0.00081 0.00214 114 4XZ 0.00000 -0.00005 -0.00023 -0.00005 0.00138 115 4YZ 0.00005 0.00014 0.00052 -0.00009 -0.00048 116 13 O 1S -0.00081 0.00012 0.00147 0.00232 -0.01000 117 2S 0.00191 0.00037 -0.00187 -0.00620 0.01809 118 2PX 0.00098 -0.00213 -0.00633 0.00717 -0.04574 119 2PY -0.00118 -0.00092 0.00693 0.01146 -0.05915 120 2PZ 0.00095 -0.00235 -0.00577 -0.00128 0.00946 121 3S 0.00283 -0.00233 -0.00899 -0.00573 0.03599 122 3PX 0.00067 -0.00271 -0.00522 0.00268 -0.03726 123 3PY -0.00111 -0.00149 0.00248 0.00764 -0.03634 124 3PZ 0.00080 -0.00202 -0.00480 -0.00026 0.00788 125 4XX -0.00005 0.00007 0.00013 -0.00040 0.00076 126 4YY -0.00016 0.00028 0.00099 0.00033 -0.00406 127 4ZZ 0.00003 0.00012 0.00011 -0.00062 -0.00011 128 4XY -0.00026 -0.00001 -0.00009 0.00115 0.00064 129 4XZ -0.00002 0.00003 0.00012 0.00001 -0.00076 130 4YZ 0.00004 0.00000 -0.00007 -0.00023 -0.00015 131 14 N 1S -0.00068 -0.00160 -0.00190 -0.00080 -0.00742 132 2S 0.00195 0.00344 0.00418 0.00114 0.01518 133 2PX -0.00330 -0.00386 -0.00653 -0.00415 -0.01284 134 2PY 0.00209 -0.00442 -0.00555 -0.00401 -0.02168 135 2PZ -0.00070 -0.00182 -0.00046 0.00080 -0.01760 136 3S 0.00007 0.01285 0.01726 0.00204 0.04532 137 3PX -0.00026 -0.00469 -0.00620 -0.00550 -0.01246 138 3PY 0.00463 -0.00480 -0.00753 -0.00297 -0.01466 139 3PZ 0.00064 -0.00199 -0.00139 0.00116 -0.01193 140 4XX 0.00000 -0.00068 -0.00127 -0.00063 -0.00059 141 4YY 0.00007 0.00018 0.00041 0.00032 -0.00080 142 4ZZ 0.00013 -0.00011 0.00001 -0.00019 -0.00125 143 4XY 0.00044 -0.00024 -0.00055 -0.00026 0.00008 144 4XZ -0.00012 -0.00021 -0.00034 -0.00010 -0.00012 145 4YZ 0.00020 0.00000 0.00010 0.00037 -0.00048 146 15 H 1S -0.00142 -0.00254 -0.00478 -0.00251 -0.00326 147 2S -0.00049 -0.00582 -0.00925 -0.00149 -0.01026 148 16 H 1S 0.00022 0.00051 0.00237 0.00134 -0.00931 149 2S -0.00337 0.00094 0.00341 0.00198 -0.01434 101 102 103 104 105 101 12 C 1S 2.05164 102 2S -0.07193 0.36263 103 2PX 0.00694 -0.01008 0.42621 104 2PY 0.00676 -0.01245 -0.02283 0.39915 105 2PZ -0.00025 -0.00126 -0.00299 0.02940 0.29759 106 3S -0.12116 0.21944 -0.11927 -0.03856 0.00120 107 3PX 0.04274 -0.06503 0.08432 0.01592 -0.00366 108 3PY -0.03056 0.04259 -0.00939 -0.02712 -0.04276 109 3PZ -0.00859 0.01312 0.00024 -0.02858 0.14356 110 4XX -0.01494 -0.00675 -0.01641 0.00607 0.00090 111 4YY -0.01474 -0.00574 0.01391 -0.00112 0.00234 112 4ZZ -0.00932 -0.02039 -0.00469 0.00440 -0.00228 113 4XY 0.00119 -0.00296 0.00175 0.02281 0.00385 114 4XZ 0.00020 -0.00064 -0.00007 0.00281 0.00914 115 4YZ -0.00166 0.00454 0.00535 0.00074 -0.00699 116 13 O 1S 0.01241 -0.01431 -0.02254 0.04111 0.00952 117 2S -0.02207 0.02617 0.05475 -0.09056 -0.02086 118 2PX 0.04741 -0.10064 -0.01296 0.20244 0.03681 119 2PY -0.09024 0.20301 0.20355 -0.24816 -0.13083 120 2PZ -0.01961 0.04142 0.03840 -0.13019 0.27358 121 3S -0.01158 -0.03437 -0.00228 -0.01983 -0.00668 122 3PX 0.02296 -0.04539 -0.01476 0.10927 0.01886 123 3PY -0.05302 0.10887 0.10219 -0.12546 -0.07525 124 3PZ -0.01123 0.02073 0.01720 -0.07808 0.16849 125 4XX 0.00135 -0.00005 -0.00748 -0.00399 -0.00065 126 4YY -0.00569 0.01371 0.01681 -0.00768 -0.00910 127 4ZZ 0.00359 -0.00418 -0.00053 0.00245 0.00815 128 4XY 0.00603 -0.01204 0.00022 0.01398 0.00508 129 4XZ 0.00136 -0.00259 0.00009 0.00574 -0.00842 130 4YZ -0.00259 0.00482 0.00444 -0.00779 0.01575 131 14 N 1S 0.01309 -0.02424 -0.03565 -0.05477 -0.00416 132 2S -0.02612 0.04702 0.07650 0.11200 0.00570 133 2PX 0.04046 -0.08582 -0.07936 -0.15015 -0.02879 134 2PY 0.06378 -0.14044 -0.15279 -0.20599 -0.10385 135 2PZ 0.01122 -0.02527 -0.02372 -0.07361 0.14122 136 3S -0.00267 0.00767 0.11853 0.16934 0.01539 137 3PX 0.00704 -0.02175 -0.04404 -0.10304 -0.02354 138 3PY 0.03124 -0.06656 -0.09713 -0.11384 -0.06898 139 3PZ 0.00306 -0.00559 -0.01155 -0.03254 0.08936 140 4XX -0.00018 -0.00090 -0.01087 0.00010 -0.00145 141 4YY -0.00502 0.00785 0.00877 -0.00345 0.00084 142 4ZZ 0.00219 -0.00439 -0.00332 -0.00717 -0.00080 143 4XY -0.00464 0.00912 -0.00167 0.00706 0.00236 144 4XZ -0.00044 0.00059 -0.00174 -0.00068 -0.00395 145 4YZ -0.00022 -0.00031 0.00021 -0.00140 -0.00975 146 15 H 1S 0.01152 -0.02649 -0.03592 -0.03453 0.00072 147 2S 0.00914 -0.01919 -0.06363 -0.01595 0.00165 148 16 H 1S 0.01170 -0.03081 -0.01205 -0.04913 -0.00423 149 2S 0.00648 -0.01590 0.00295 -0.05427 -0.01315 106 107 108 109 110 106 3S 0.21860 107 3PX -0.07475 0.08879 108 3PY 0.03307 0.01095 0.04648 109 3PZ 0.01461 0.00040 -0.00962 0.07818 110 4XX -0.00086 0.00949 0.00186 0.00017 0.00383 111 4YY -0.00797 -0.00644 -0.00385 0.00152 -0.00293 112 4ZZ -0.01012 0.00191 -0.00240 -0.00322 0.00078 113 4XY -0.00238 -0.00793 -0.00960 -0.00221 -0.00122 114 4XZ 0.00013 -0.00139 -0.00312 0.00371 -0.00020 115 4YZ -0.00191 -0.00456 -0.00023 -0.00586 -0.00099 116 13 O 1S 0.02625 -0.00638 -0.00301 -0.00061 0.00244 117 2S -0.07031 0.00586 0.02659 0.00548 -0.00628 118 2PX -0.09212 0.20210 0.04076 0.00822 0.04094 119 2PY 0.11352 0.07765 0.08504 -0.02880 0.00346 120 2PZ 0.05781 0.03464 -0.01165 0.17429 0.00105 121 3S -0.12002 0.00289 0.03421 0.00603 -0.00517 122 3PX -0.04268 0.13146 0.02994 0.00573 0.02764 123 3PY 0.06330 0.05037 0.05297 -0.01857 0.00413 124 3PZ 0.03677 0.02502 -0.00558 0.10961 0.00121 125 4XX 0.00427 -0.00702 -0.00302 -0.00058 -0.00072 126 4YY 0.00671 0.00545 0.00361 -0.00335 0.00017 127 4ZZ -0.00095 0.00138 -0.00236 0.00384 0.00028 128 4XY -0.00931 0.00751 -0.00129 0.00107 0.00132 129 4XZ -0.00285 0.00151 0.00071 -0.00533 0.00035 130 4YZ 0.00388 0.00164 -0.00058 0.00962 -0.00002 131 14 N 1S 0.01010 0.01181 0.01532 0.00703 0.00337 132 2S -0.02605 -0.02343 -0.03086 -0.01494 -0.00675 133 2PX -0.01977 0.01921 -0.00840 -0.00496 0.02030 134 2PY -0.02825 0.02100 0.03956 -0.02189 0.00557 135 2PZ -0.03265 -0.02346 -0.02647 0.04195 0.00103 136 3S -0.06869 -0.07079 -0.08427 -0.02435 -0.02010 137 3PX 0.01152 0.00479 0.00470 -0.00264 0.01001 138 3PY 0.00327 0.02721 0.03744 -0.00925 0.00656 139 3PZ -0.01845 -0.02037 -0.01863 0.01958 0.00085 140 4XX 0.00151 -0.00058 0.00027 -0.00063 0.00122 141 4YY 0.00283 0.00187 0.00212 0.00141 -0.00042 142 4ZZ -0.00114 0.00052 0.00102 -0.00026 0.00014 143 4XY 0.00607 -0.00193 0.00056 0.00094 -0.00010 144 4XZ 0.00121 0.00021 0.00011 -0.00177 0.00053 145 4YZ -0.00102 0.00051 0.00181 -0.00455 -0.00023 146 15 H 1S -0.01467 -0.00076 -0.01623 -0.00374 0.01059 147 2S 0.00232 0.01768 0.00608 0.00209 0.01196 148 16 H 1S -0.02897 -0.00159 0.00509 -0.00422 -0.00414 149 2S -0.01520 0.01474 0.01364 -0.00405 0.00007 111 112 113 114 115 111 4YY 0.00423 112 4ZZ -0.00050 0.00184 113 4XY 0.00142 0.00043 0.00421 114 4XZ 0.00035 0.00000 0.00074 0.00123 115 4YZ -0.00027 0.00064 0.00036 -0.00020 0.00288 116 13 O 1S -0.00848 0.00355 0.00938 0.00225 -0.00332 117 2S 0.01542 -0.00809 -0.01833 -0.00441 0.00626 118 2PX -0.03183 0.00673 -0.02281 -0.00472 -0.01089 119 2PY -0.02093 -0.01042 -0.02815 -0.00905 0.00515 120 2PZ 0.01029 -0.01593 -0.00962 0.01116 -0.03189 121 3S 0.01955 -0.00461 -0.01886 -0.00495 0.00747 122 3PX -0.02247 0.00325 -0.01710 -0.00351 -0.00724 123 3PY -0.01446 -0.00462 -0.01693 -0.00578 0.00335 124 3PZ 0.00739 -0.01058 -0.00628 0.00744 -0.02258 125 4XX 0.00049 0.00013 0.00118 0.00029 0.00001 126 4YY -0.00133 -0.00060 -0.00096 -0.00051 0.00044 127 4ZZ 0.00003 0.00008 0.00038 0.00039 -0.00076 128 4XY -0.00055 0.00065 -0.00004 0.00007 -0.00056 129 4XZ -0.00056 0.00051 0.00007 -0.00029 0.00071 130 4YZ 0.00030 -0.00084 -0.00056 0.00059 -0.00124 131 14 N 1S -0.00692 0.00268 -0.00831 -0.00150 -0.00097 132 2S 0.01518 -0.00570 0.01727 0.00298 0.00160 133 2PX -0.01595 0.00507 -0.00241 -0.00008 -0.00494 134 2PY 0.00314 0.00364 -0.02334 -0.00754 -0.01193 135 2PZ -0.01485 0.01324 -0.00574 0.00911 0.02887 136 3S 0.03174 -0.00494 0.03573 0.00672 0.00325 137 3PX -0.00912 0.00142 -0.00328 -0.00075 -0.00245 138 3PY 0.00092 -0.00085 -0.01605 -0.00527 -0.01358 139 3PZ -0.01288 0.01038 -0.00234 0.00727 0.02402 140 4XX -0.00065 0.00003 0.00013 -0.00009 -0.00050 141 4YY 0.00013 -0.00061 -0.00074 -0.00013 0.00003 142 4ZZ -0.00063 0.00058 -0.00092 -0.00005 0.00062 143 4XY -0.00022 -0.00041 0.00034 0.00003 0.00003 144 4XZ -0.00043 -0.00004 0.00021 0.00000 -0.00022 145 4YZ 0.00048 -0.00009 -0.00039 -0.00040 0.00006 146 15 H 1S -0.00669 0.00199 0.00466 0.00173 -0.00012 147 2S -0.01008 0.00200 -0.00388 -0.00040 -0.00216 148 16 H 1S 0.00473 0.00240 -0.00733 -0.00034 0.00559 149 2S -0.00281 0.00241 -0.00914 -0.00263 0.00453 116 117 118 119 120 116 13 O 1S 2.07824 117 2S -0.18079 0.49828 118 2PX -0.01886 0.04037 0.75782 119 2PY 0.03701 -0.07422 0.08367 0.62779 120 2PZ 0.00869 -0.01555 0.02693 0.01451 0.60596 121 3S -0.24234 0.58991 0.09179 -0.22488 -0.06212 122 3PX -0.01582 0.03063 0.50015 0.08877 0.02646 123 3PY 0.03214 -0.06105 0.08212 0.36296 -0.00747 124 3PZ 0.00741 -0.01239 0.02479 -0.00018 0.40366 125 4XX -0.01156 -0.01083 -0.02259 -0.00734 -0.00090 126 4YY -0.01096 -0.01069 0.00678 0.03852 -0.00290 127 4ZZ -0.01309 -0.00786 0.00339 -0.00515 0.01179 128 4XY -0.00059 0.00028 0.02735 -0.01015 0.00154 129 4XZ -0.00002 -0.00025 0.00677 0.00136 -0.01617 130 4YZ 0.00076 -0.00103 0.00091 0.00493 0.02961 131 14 N 1S -0.00246 0.00507 0.02552 0.02852 -0.00257 132 2S 0.00430 -0.00802 -0.05276 -0.05968 0.00821 133 2PX 0.00358 -0.00581 0.01431 0.02015 0.00042 134 2PY -0.01120 0.02606 0.05833 0.07378 0.08273 135 2PZ -0.00158 0.00144 0.00669 0.04219 -0.14470 136 3S 0.00634 -0.01809 -0.24091 -0.22280 -0.01278 137 3PX 0.00626 -0.00780 -0.00895 0.04758 0.00565 138 3PY -0.00524 0.01258 0.07986 0.05971 0.10513 139 3PZ 0.00036 -0.00268 -0.00001 0.03034 -0.15039 140 4XX 0.00006 0.00002 0.00447 -0.00520 0.00000 141 4YY -0.00130 0.00274 0.00255 0.01372 0.00597 142 4ZZ -0.00066 0.00148 0.00201 0.00425 -0.00567 143 4XY 0.00008 -0.00041 -0.00042 -0.00183 -0.00026 144 4XZ 0.00026 -0.00042 -0.00040 0.00007 -0.00206 145 4YZ -0.00055 0.00101 0.00154 0.00651 -0.00486 146 15 H 1S 0.00310 -0.00629 0.00136 -0.02127 -0.01610 147 2S -0.00464 0.00860 0.09240 0.00081 -0.00351 148 16 H 1S -0.00459 0.01083 0.01930 0.05210 -0.01038 149 2S -0.00136 0.00322 0.04740 0.09045 -0.02856 121 122 123 124 125 121 3S 0.75623 122 3PX 0.05397 0.33414 123 3PY -0.14239 0.07273 0.21416 124 3PZ -0.04012 0.02151 -0.01042 0.27132 125 4XX -0.01316 -0.01492 -0.00494 -0.00058 0.00118 126 4YY -0.02133 0.00625 0.02234 -0.00250 -0.00030 127 4ZZ -0.00859 0.00194 -0.00291 0.00789 0.00024 128 4XY 0.00487 0.01699 -0.00457 0.00146 -0.00072 129 4XZ 0.00103 0.00421 0.00150 -0.01056 -0.00019 130 4YZ -0.00446 0.00124 0.00207 0.01924 -0.00010 131 14 N 1S 0.00585 0.01833 0.01800 -0.00365 -0.00028 132 2S -0.00770 -0.03836 -0.03783 0.00991 0.00047 133 2PX -0.03480 0.01657 0.00298 -0.00105 0.00434 134 2PY 0.04132 0.05233 0.05272 0.06956 -0.00037 135 2PZ 0.01106 0.00872 0.03810 -0.12175 -0.00091 136 3S -0.01199 -0.17299 -0.14309 -0.00266 0.00687 137 3PX -0.03160 0.00066 0.02259 0.00259 0.00250 138 3PY 0.01831 0.06207 0.03979 0.08280 -0.00140 139 3PZ 0.00397 0.00193 0.02733 -0.11940 -0.00049 140 4XX 0.00119 0.00318 -0.00290 0.00043 0.00015 141 4YY 0.00020 0.00237 0.00779 0.00367 -0.00040 142 4ZZ 0.00208 0.00165 0.00300 -0.00420 -0.00007 143 4XY -0.00028 -0.00036 -0.00111 -0.00034 -0.00001 144 4XZ -0.00157 -0.00015 -0.00044 -0.00112 0.00015 145 4YZ 0.00102 0.00149 0.00420 -0.00247 -0.00015 146 15 H 1S -0.01718 0.00318 -0.01665 -0.01201 0.00253 147 2S 0.01333 0.06402 0.00320 -0.00215 -0.00100 148 16 H 1S 0.02150 0.01825 0.03992 -0.00689 -0.00209 149 2S 0.00133 0.03664 0.06042 -0.02178 -0.00263 126 127 128 129 130 126 4YY 0.00280 127 4ZZ -0.00012 0.00061 128 4XY -0.00047 0.00035 0.00140 129 4XZ 0.00024 -0.00028 0.00023 0.00053 130 4YZ 0.00013 0.00055 -0.00003 -0.00081 0.00156 131 14 N 1S -0.00012 -0.00041 -0.00028 0.00019 -0.00004 132 2S -0.00029 0.00070 0.00053 -0.00043 0.00002 133 2PX -0.00163 0.00062 -0.00107 -0.00023 -0.00039 134 2PY -0.00272 -0.00011 0.00012 -0.00139 0.00049 135 2PZ 0.00009 -0.00149 -0.00062 0.00281 -0.00120 136 3S -0.00788 0.00191 -0.00168 -0.00142 -0.00194 137 3PX 0.00102 -0.00018 -0.00226 -0.00044 0.00027 138 3PY -0.00065 0.00073 0.00114 -0.00176 0.00227 139 3PZ 0.00078 -0.00189 -0.00079 0.00328 -0.00276 140 4XX -0.00043 0.00003 0.00013 0.00000 -0.00012 141 4YY 0.00086 -0.00008 -0.00017 -0.00012 0.00042 142 4ZZ 0.00004 -0.00014 -0.00004 0.00016 -0.00019 143 4XY 0.00004 -0.00004 -0.00008 -0.00002 0.00004 144 4XZ 0.00004 -0.00005 -0.00008 0.00007 -0.00016 145 4YZ 0.00037 -0.00022 -0.00006 0.00020 -0.00036 146 15 H 1S -0.00179 0.00045 -0.00005 0.00017 -0.00071 147 2S -0.00109 0.00025 0.00248 0.00069 -0.00030 148 16 H 1S 0.00117 -0.00076 0.00024 0.00050 -0.00014 149 2S 0.00410 -0.00126 0.00014 0.00117 -0.00060 131 132 133 134 135 131 14 N 1S 2.05853 132 2S -0.11452 0.38649 133 2PX 0.00096 0.00168 0.48920 134 2PY -0.00336 0.01311 -0.00712 0.51735 135 2PZ 0.01391 -0.03531 0.00153 -0.07007 0.62831 136 3S -0.21138 0.45969 -0.04667 -0.05706 -0.08240 137 3PX 0.00348 -0.00529 0.25499 0.00917 -0.00101 138 3PY -0.00190 0.00953 0.01377 0.32223 -0.13503 139 3PZ 0.01515 -0.03909 0.01062 -0.10516 0.47786 140 4XX -0.02049 0.00765 0.02090 0.00312 -0.00521 141 4YY -0.01688 -0.00027 -0.01012 0.00102 -0.00004 142 4ZZ -0.01112 -0.01230 -0.00210 0.00535 0.01413 143 4XY 0.00202 -0.00459 -0.00578 -0.01219 -0.00370 144 4XZ 0.00033 -0.00061 0.01309 -0.00493 -0.00617 145 4YZ -0.00524 0.01121 -0.00650 0.01728 -0.00470 146 15 H 1S -0.05177 0.11051 0.28369 -0.03293 0.03190 147 2S 0.00334 -0.00867 0.15386 0.00274 0.01652 148 16 H 1S -0.05222 0.10992 -0.12446 0.21390 0.14609 149 2S 0.00364 -0.01022 -0.06750 0.11331 0.09915 136 137 138 139 140 136 3S 0.65493 137 3PX -0.04109 0.13730 138 3PY -0.04886 0.01691 0.22310 139 3PZ -0.07115 0.00354 -0.13395 0.37272 140 4XX 0.00580 0.01076 0.00385 -0.00396 0.00153 141 4YY -0.00252 -0.00445 0.00106 -0.00061 -0.00041 142 4ZZ -0.01545 -0.00078 0.00095 0.01060 -0.00030 143 4XY -0.00427 -0.00291 -0.00652 -0.00147 -0.00021 144 4XZ -0.00099 0.00678 -0.00155 -0.00350 0.00059 145 4YZ 0.01057 -0.00287 0.01059 -0.00504 0.00004 146 15 H 1S 0.10248 0.14473 -0.01415 0.02941 0.01462 147 2S -0.05264 0.07899 0.01178 0.01549 0.00794 148 16 H 1S 0.09346 -0.06084 0.10171 0.08229 -0.00332 149 2S -0.04859 -0.03049 0.05064 0.06137 -0.00358 141 142 143 144 145 141 4YY 0.00078 142 4ZZ 0.00018 0.00092 143 4XY 0.00010 -0.00013 0.00062 144 4XZ -0.00030 -0.00022 0.00005 0.00052 145 4YZ 0.00024 -0.00010 -0.00045 -0.00026 0.00116 146 15 H 1S -0.00621 -0.00417 -0.00389 0.00736 -0.00177 147 2S -0.00326 -0.00019 -0.00112 0.00404 -0.00216 148 16 H 1S 0.00373 0.00370 -0.00667 -0.00748 0.01163 149 2S 0.00305 0.00450 -0.00301 -0.00419 0.00490 146 147 148 149 146 15 H 1S 0.20144 147 2S 0.09096 0.06422 148 16 H 1S -0.04375 -0.03538 0.20467 149 2S -0.04347 -0.01549 0.09856 0.06887 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05265 2 2S -0.01399 0.33292 3 2PX 0.00000 0.00000 0.41338 4 2PY 0.00000 0.00000 0.00000 0.43216 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.34581 6 3S -0.03376 0.23027 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.05966 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.02125 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12487 10 4XX -0.00140 -0.00176 0.00000 0.00000 0.00000 11 4YY -0.00132 -0.00256 0.00000 0.00000 0.00000 12 4ZZ -0.00092 -0.01069 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 -0.00051 -0.00061 -0.00208 -0.00002 17 2S -0.00050 0.01042 0.00872 0.03112 0.00031 18 2PX -0.00064 0.01004 -0.00008 0.02580 0.00016 19 2PY -0.00201 0.03048 0.02412 0.05053 0.00151 20 2PZ -0.00002 0.00026 0.00023 0.00153 0.01930 21 3S -0.00009 0.00935 0.01217 0.03832 0.00007 22 3PX -0.00010 0.00117 -0.00011 0.01695 0.00012 23 3PY -0.00102 0.01704 0.01073 0.00814 0.00090 24 3PZ -0.00001 0.00003 0.00015 0.00085 0.03034 25 4XX 0.00001 -0.00041 -0.00026 -0.00036 0.00000 26 4YY -0.00013 0.00186 0.00230 -0.00075 0.00008 27 4ZZ 0.00000 -0.00035 -0.00022 -0.00064 0.00001 28 4XY -0.00013 0.00149 -0.00003 0.00246 0.00006 29 4XZ 0.00000 0.00002 0.00000 0.00007 0.00052 30 4YZ 0.00000 0.00004 0.00005 0.00006 0.00141 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00008 -0.00023 -0.00012 0.00000 33 2PX 0.00000 -0.00029 -0.00052 -0.00031 0.00000 34 2PY 0.00000 -0.00007 -0.00010 -0.00006 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 36 3S 0.00001 -0.00094 -0.00344 -0.00005 0.00001 37 3PX 0.00013 -0.00257 -0.00435 -0.00023 0.00003 38 3PY -0.00007 0.00031 0.00092 0.00002 -0.00002 39 3PZ 0.00000 0.00001 0.00000 -0.00003 -0.00115 40 4XX 0.00000 0.00001 0.00003 0.00002 0.00000 41 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00002 0.00007 0.00005 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 48 2PX 0.00000 -0.00003 -0.00011 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 51 3S 0.00004 -0.00074 -0.00150 0.00000 0.00000 52 3PX 0.00008 -0.00093 -0.00109 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.00025 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00151 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00008 -0.00024 -0.00011 0.00000 63 2PX 0.00000 -0.00032 -0.00056 -0.00030 0.00000 64 2PY 0.00000 -0.00005 -0.00009 -0.00004 0.00000 65 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00002 66 3S 0.00003 -0.00132 -0.00297 -0.00034 0.00001 67 3PX 0.00016 -0.00326 -0.00385 -0.00075 0.00001 68 3PY -0.00007 0.00038 0.00077 0.00001 0.00000 69 3PZ 0.00000 0.00001 -0.00004 0.00000 -0.00074 70 4XX 0.00000 0.00001 0.00005 0.00003 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00002 0.00008 0.00004 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00052 -0.00071 -0.00194 -0.00002 77 2S -0.00051 0.01057 0.01028 0.02947 0.00030 78 2PX -0.00076 0.01189 0.00107 0.02799 0.00036 79 2PY -0.00191 0.02946 0.02815 0.04442 0.00141 80 2PZ -0.00002 0.00041 0.00034 0.00153 0.01936 81 3S -0.00036 0.01321 0.01223 0.03279 0.00011 82 3PX -0.00002 0.00081 -0.00157 0.01526 0.00026 83 3PY -0.00091 0.01664 0.01417 0.00566 0.00049 84 3PZ -0.00001 0.00022 0.00022 0.00081 0.02898 85 4XX 0.00001 -0.00037 -0.00039 -0.00018 -0.00001 86 4YY -0.00012 0.00171 0.00232 -0.00078 0.00005 87 4ZZ 0.00000 -0.00035 -0.00026 -0.00057 0.00001 88 4XY -0.00015 0.00172 0.00003 0.00244 0.00006 89 4XZ 0.00000 0.00002 0.00000 0.00005 0.00053 90 4YZ 0.00000 0.00005 0.00005 0.00006 0.00138 91 7 H 1S 0.00000 -0.00018 -0.00001 -0.00074 -0.00001 92 2S 0.00019 -0.00276 0.00007 -0.01085 -0.00009 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00012 0.00022 0.00025 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00001 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00013 0.00024 0.00023 0.00000 99 11 H 1S 0.00000 -0.00020 -0.00001 -0.00074 -0.00001 100 2S 0.00022 -0.00335 0.00016 -0.01055 -0.00012 101 12 C 1S 0.00000 -0.00026 -0.00165 -0.00001 0.00000 102 2S -0.00027 0.00736 0.03238 0.00014 0.00001 103 2PX -0.00147 0.02720 0.08306 0.00039 0.00001 104 2PY -0.00001 0.00014 0.00070 0.00058 0.00000 105 2PZ 0.00000 0.00000 0.00001 0.00000 0.00528 106 3S 0.00010 0.00246 0.04500 0.00024 0.00002 107 3PX 0.00091 -0.00444 0.01203 0.00019 -0.00005 108 3PY -0.00005 0.00036 0.00137 0.01479 0.00000 109 3PZ 0.00000 0.00001 0.00004 0.00000 0.00748 110 4XX -0.00020 0.00374 0.00503 0.00013 0.00000 111 4YY 0.00000 -0.00058 -0.00194 0.00001 0.00000 112 4ZZ 0.00000 -0.00016 -0.00037 0.00000 0.00000 113 4XY -0.00001 0.00010 0.00037 0.00132 0.00000 114 4XZ 0.00000 0.00000 0.00001 0.00000 0.00165 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 116 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00001 -0.00005 -0.00001 0.00000 118 2PX 0.00000 -0.00010 -0.00039 -0.00006 0.00000 119 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 121 3S 0.00000 -0.00012 -0.00036 -0.00137 -0.00009 122 3PX 0.00012 -0.00304 -0.00708 -0.00171 -0.00006 123 3PY -0.00001 0.00020 0.00062 -0.00016 -0.00008 124 3PZ 0.00000 0.00005 0.00003 -0.00006 -0.00058 125 4XX 0.00000 0.00000 0.00002 0.00003 0.00000 126 4YY 0.00000 0.00000 -0.00002 0.00001 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00002 -0.00001 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 -0.00003 -0.00016 -0.00002 0.00000 133 2PX 0.00000 -0.00009 -0.00035 -0.00004 0.00000 134 2PY 0.00000 -0.00004 -0.00018 0.00000 0.00000 135 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00002 136 3S 0.00009 -0.00202 -0.00693 -0.00127 -0.00007 137 3PX 0.00010 -0.00201 -0.00423 -0.00085 -0.00009 138 3PY 0.00005 -0.00110 -0.00349 -0.00008 0.00002 139 3PZ 0.00000 0.00001 -0.00013 -0.00006 -0.00090 140 4XX 0.00000 0.00003 0.00013 0.00002 0.00000 141 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00001 0.00005 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00015 0.00061 0.00002 0.00000 148 16 H 1S 0.00000 0.00000 -0.00001 -0.00001 0.00000 149 2S 0.00000 0.00001 -0.00002 -0.00019 0.00028 6 7 8 9 10 6 3S 0.40305 7 3PX 0.00000 0.08298 8 3PY 0.00000 0.00000 0.04545 9 3PZ 0.00000 0.00000 0.00000 0.14186 10 4XX 0.00014 0.00000 0.00000 0.00000 0.00147 11 4YY -0.00376 0.00000 0.00000 0.00000 -0.00024 12 4ZZ -0.00702 0.00000 0.00000 0.00000 0.00005 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 0.00052 -0.00005 -0.00034 0.00000 0.00001 17 2S 0.00408 0.00654 0.00862 0.00012 -0.00032 18 2PX 0.00357 0.00584 -0.00022 0.00003 -0.00028 19 2PY 0.02141 0.00442 0.00140 0.00058 -0.00035 20 2PZ 0.00050 0.00016 0.00038 0.02837 -0.00001 21 3S -0.00955 0.00688 -0.00532 -0.00039 -0.00144 22 3PX -0.00686 0.00592 -0.00047 0.00001 -0.00052 23 3PY 0.00386 -0.00008 0.00068 0.00069 -0.00090 24 3PZ 0.00034 0.00016 0.00020 0.04735 -0.00003 25 4XX 0.00002 -0.00020 -0.00022 -0.00001 0.00003 26 4YY 0.00082 -0.00003 -0.00015 0.00008 -0.00018 27 4ZZ -0.00048 -0.00016 -0.00023 -0.00003 0.00001 28 4XY 0.00082 0.00011 0.00009 0.00001 0.00000 29 4XZ 0.00001 0.00000 0.00000 0.00038 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00092 -0.00001 31 3 C 1S -0.00005 -0.00020 0.00000 0.00000 0.00000 32 2S -0.00014 0.00142 -0.00052 -0.00001 0.00002 33 2PX -0.00094 0.00447 0.00164 0.00000 0.00011 34 2PY -0.00208 -0.00006 -0.00100 -0.00004 0.00001 35 2PZ 0.00001 -0.00001 0.00000 -0.00097 0.00000 36 3S 0.00014 -0.00092 -0.00007 0.00003 0.00022 37 3PX -0.00324 0.00068 0.00258 0.00007 0.00048 38 3PY -0.00217 0.00119 0.00011 -0.00008 -0.00005 39 3PZ 0.00009 -0.00002 0.00003 -0.00487 0.00000 40 4XX 0.00004 0.00023 0.00006 0.00000 0.00000 41 4YY -0.00001 -0.00018 0.00007 0.00000 0.00000 42 4ZZ 0.00001 -0.00007 -0.00001 0.00000 0.00000 43 4XY 0.00014 0.00012 0.00006 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00022 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 46 4 C 1S 0.00005 0.00012 0.00000 0.00000 0.00000 47 2S -0.00083 -0.00149 0.00000 0.00000 0.00000 48 2PX -0.00176 -0.00031 -0.00001 0.00000 0.00000 49 2PY 0.00000 0.00001 -0.00098 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00141 0.00000 51 3S -0.00469 -0.00584 -0.00001 -0.00001 -0.00001 52 3PX -0.00314 -0.00023 -0.00001 -0.00001 0.00005 53 3PY -0.00001 0.00005 -0.00236 0.00000 0.00000 54 3PZ 0.00000 0.00001 0.00000 -0.00723 0.00000 55 4XX 0.00000 0.00022 0.00000 0.00000 0.00000 56 4YY 0.00002 -0.00004 0.00000 0.00000 0.00000 57 4ZZ 0.00002 0.00001 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00005 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.00002 -0.00021 0.00002 0.00000 0.00000 62 2S -0.00061 0.00151 -0.00081 -0.00002 0.00003 63 2PX -0.00207 0.00406 0.00065 -0.00003 0.00014 64 2PY -0.00182 0.00030 -0.00050 -0.00004 0.00000 65 2PZ 0.00002 -0.00002 -0.00003 -0.00055 0.00000 66 3S -0.00614 0.00601 -0.00149 0.00001 0.00032 67 3PX -0.01067 0.00505 0.00077 0.00001 0.00063 68 3PY -0.00040 0.00036 0.00027 -0.00001 -0.00007 69 3PZ 0.00017 -0.00012 0.00001 -0.00296 0.00000 70 4XX 0.00007 0.00026 0.00005 0.00001 0.00000 71 4YY 0.00000 -0.00020 0.00007 0.00000 0.00000 72 4ZZ 0.00002 -0.00008 0.00000 0.00000 0.00000 73 4XY 0.00013 0.00013 0.00003 0.00001 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00023 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 76 6 C 1S 0.00004 0.00012 -0.00071 -0.00001 0.00001 77 2S 0.01068 0.00530 0.01009 0.00010 -0.00027 78 2PX 0.00796 0.00427 0.00249 0.00014 -0.00045 79 2PY 0.02036 0.00863 0.00016 0.00053 0.00002 80 2PZ 0.00040 0.00000 0.00011 0.02935 0.00001 81 3S 0.01478 -0.00180 -0.00081 -0.00032 -0.00142 82 3PX -0.01334 -0.00394 -0.00135 0.00011 -0.00042 83 3PY -0.00501 0.00558 0.00191 0.00014 -0.00062 84 3PZ 0.00013 0.00010 -0.00019 0.04649 0.00001 85 4XX -0.00033 -0.00011 -0.00029 -0.00001 0.00003 86 4YY 0.00113 -0.00021 -0.00007 0.00005 -0.00021 87 4ZZ -0.00055 -0.00021 -0.00023 -0.00003 0.00001 88 4XY 0.00085 0.00003 0.00006 0.00001 0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00037 0.00000 90 4YZ 0.00001 0.00000 0.00000 0.00089 0.00000 91 7 H 1S -0.00360 -0.00014 -0.00170 0.00002 -0.00001 92 2S -0.01483 -0.00036 -0.00871 0.00010 -0.00030 93 8 H 1S 0.00009 -0.00004 0.00020 0.00000 0.00000 94 2S 0.00092 -0.00005 0.00190 0.00002 -0.00002 95 9 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 96 2S 0.00022 0.00038 0.00000 0.00000 0.00001 97 10 H 1S 0.00009 -0.00004 0.00018 0.00000 0.00000 98 2S 0.00110 -0.00010 0.00176 0.00003 -0.00002 99 11 H 1S -0.00276 -0.00038 0.00066 -0.00002 -0.00001 100 2S -0.01822 -0.00029 -0.00823 -0.00017 -0.00037 101 12 C 1S -0.00005 0.00079 -0.00013 0.00000 -0.00016 102 2S 0.00877 -0.00002 0.00089 0.00002 0.00326 103 2PX 0.03405 0.01597 -0.00076 0.00001 0.00319 104 2PY 0.00050 0.00126 0.01441 0.00000 0.00004 105 2PZ -0.00002 0.00001 -0.00001 0.00606 0.00000 106 3S 0.00121 -0.00331 0.00077 0.00004 0.00430 107 3PX -0.04255 -0.00792 -0.00079 -0.00005 0.00234 108 3PY 0.00142 0.00099 -0.00918 0.00000 0.00011 109 3PZ -0.00004 0.00003 0.00000 0.00828 0.00000 110 4XX 0.00916 0.00562 0.00003 0.00000 -0.00001 111 4YY -0.00597 -0.00401 -0.00005 0.00000 -0.00004 112 4ZZ 0.00055 -0.00011 -0.00005 0.00000 -0.00006 113 4XY 0.00019 0.00011 -0.00082 0.00000 0.00001 114 4XZ 0.00001 0.00000 0.00000 0.00139 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 116 13 O 1S 0.00004 -0.00017 0.00007 0.00000 0.00000 117 2S -0.00080 0.00194 -0.00043 0.00000 0.00000 118 2PX -0.00859 -0.01106 -0.00018 -0.00003 0.00000 119 2PY 0.00157 0.00013 0.00085 -0.00007 0.00000 120 2PZ -0.00019 0.00022 0.00007 -0.00077 0.00000 121 3S -0.00190 0.00961 -0.00478 -0.00036 0.00003 122 3PX -0.03906 -0.03069 -0.00207 -0.00018 0.00004 123 3PY 0.00810 0.00212 0.00014 -0.00034 0.00006 124 3PZ -0.00083 0.00088 0.00022 -0.00432 0.00001 125 4XX -0.00049 -0.00067 -0.00008 0.00002 0.00000 126 4YY 0.00025 -0.00007 0.00030 -0.00001 0.00000 127 4ZZ -0.00002 0.00005 -0.00006 0.00001 0.00000 128 4XY -0.00024 -0.00039 0.00003 0.00000 0.00001 129 4XZ -0.00003 -0.00001 0.00000 0.00000 0.00000 130 4YZ -0.00001 0.00000 0.00000 -0.00003 0.00000 131 14 N 1S 0.00016 0.00014 -0.00005 0.00000 0.00000 132 2S -0.00296 -0.00213 0.00068 -0.00001 0.00000 133 2PX -0.00353 -0.00343 0.00063 -0.00008 0.00001 134 2PY -0.00069 -0.00192 0.00011 -0.00003 0.00000 135 2PZ -0.00037 0.00033 -0.00003 -0.00034 0.00000 136 3S -0.02747 -0.02055 0.00540 -0.00034 -0.00008 137 3PX -0.01182 -0.00536 0.00291 -0.00031 0.00000 138 3PY -0.00368 -0.00885 -0.00131 0.00002 -0.00003 139 3PZ -0.00180 0.00115 -0.00019 -0.00270 0.00001 140 4XX 0.00040 0.00066 0.00006 0.00002 0.00000 141 4YY -0.00003 -0.00007 -0.00008 0.00000 0.00000 142 4ZZ 0.00014 -0.00003 -0.00005 0.00000 0.00000 143 4XY 0.00002 0.00003 0.00000 0.00000 0.00000 144 4XZ 0.00001 0.00002 0.00000 0.00004 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 146 15 H 1S 0.00014 0.00025 0.00001 0.00000 0.00000 147 2S 0.00285 0.00380 -0.00001 0.00003 0.00001 148 16 H 1S 0.00007 -0.00042 -0.00107 -0.00006 0.00000 149 2S 0.00418 0.00055 -0.00383 0.00115 -0.00004 11 12 13 14 15 11 4YY 0.00123 12 4ZZ 0.00008 0.00085 13 4XY 0.00000 0.00000 0.00112 14 4XZ 0.00000 0.00000 0.00000 0.00042 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00074 16 2 C 1S -0.00014 0.00000 -0.00013 0.00000 0.00000 17 2S 0.00180 -0.00034 0.00152 0.00002 0.00004 18 2PX 0.00185 -0.00016 -0.00006 0.00000 0.00003 19 2PY -0.00081 -0.00061 0.00220 0.00003 0.00004 20 2PZ 0.00007 0.00001 0.00006 0.00035 0.00153 21 3S 0.00292 -0.00060 0.00070 0.00000 0.00001 22 3PX 0.00092 -0.00003 -0.00010 0.00000 0.00000 23 3PY 0.00000 -0.00035 0.00012 0.00000 0.00001 24 3PZ 0.00009 -0.00004 0.00001 0.00024 0.00110 25 4XX -0.00011 0.00001 0.00000 0.00000 0.00000 26 4YY 0.00013 -0.00003 -0.00013 0.00000 0.00001 27 4ZZ -0.00004 0.00002 -0.00003 0.00000 0.00000 28 4XY -0.00013 -0.00003 0.00003 0.00000 0.00000 29 4XZ -0.00001 0.00000 0.00000 0.00000 -0.00005 30 4YZ 0.00001 0.00000 0.00000 0.00003 -0.00001 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S -0.00001 0.00000 0.00001 0.00000 0.00000 33 2PX -0.00002 0.00000 0.00009 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00001 0.00001 36 3S -0.00013 0.00002 0.00011 0.00000 0.00000 37 3PX -0.00017 0.00003 0.00013 0.00000 0.00000 38 3PY 0.00000 -0.00001 0.00002 0.00000 0.00000 39 3PZ 0.00001 0.00000 0.00000 0.00004 0.00015 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00002 0.00001 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00004 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00001 0.00000 0.00001 0.00000 0.00000 63 2PX -0.00002 0.00000 0.00007 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00001 0.00001 66 3S -0.00017 0.00002 0.00005 0.00000 0.00000 67 3PX -0.00026 0.00004 0.00006 0.00000 0.00000 68 3PY 0.00001 0.00000 0.00001 0.00000 0.00000 69 3PZ 0.00001 -0.00001 0.00000 0.00006 0.00014 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.00012 0.00000 -0.00015 0.00000 0.00000 77 2S 0.00160 -0.00033 0.00173 0.00002 0.00004 78 2PX 0.00200 -0.00017 -0.00003 0.00000 0.00005 79 2PY -0.00128 -0.00052 0.00214 0.00004 0.00005 80 2PZ 0.00007 0.00001 0.00006 0.00042 0.00134 81 3S 0.00252 -0.00063 0.00083 0.00000 0.00002 82 3PX 0.00061 0.00001 -0.00003 0.00000 0.00001 83 3PY -0.00040 -0.00036 0.00012 0.00000 0.00001 84 3PZ 0.00007 -0.00004 0.00001 0.00026 0.00097 85 4XX -0.00012 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00014 -0.00003 -0.00009 0.00000 0.00000 87 4ZZ -0.00003 0.00002 -0.00003 0.00000 0.00000 88 4XY -0.00014 -0.00003 0.00004 0.00000 0.00000 89 4XZ -0.00001 0.00000 0.00000 0.00000 -0.00006 90 4YZ 0.00000 0.00000 0.00000 0.00003 -0.00001 91 7 H 1S 0.00011 0.00000 -0.00001 0.00000 0.00000 92 2S 0.00069 0.00009 -0.00004 0.00000 0.00002 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00014 0.00000 -0.00001 0.00000 0.00000 100 2S 0.00087 0.00007 -0.00005 0.00000 0.00000 101 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00038 -0.00020 0.00004 0.00000 0.00000 103 2PX -0.00109 -0.00055 0.00007 0.00000 0.00000 104 2PY 0.00001 -0.00001 0.00080 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00091 0.00001 106 3S -0.00186 -0.00027 0.00003 0.00000 0.00000 107 3PX -0.00121 -0.00024 0.00003 0.00000 0.00000 108 3PY -0.00003 -0.00001 -0.00023 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00055 0.00001 110 4XX -0.00005 -0.00005 -0.00002 0.00000 0.00000 111 4YY 0.00003 0.00001 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 -0.00011 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 -0.00012 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 116 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00000 0.00001 0.00002 0.00000 0.00000 122 3PX 0.00015 0.00003 0.00034 0.00002 0.00001 123 3PY 0.00001 0.00000 0.00002 0.00002 0.00000 124 3PZ 0.00000 0.00000 0.00002 0.00010 0.00002 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00010 0.00004 0.00006 0.00000 0.00000 137 3PX 0.00008 0.00002 0.00016 0.00001 0.00000 138 3PY 0.00004 0.00000 0.00001 0.00001 0.00000 139 3PZ 0.00000 0.00000 0.00001 0.00010 0.00001 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S -0.00001 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00003 0.00000 0.00000 0.00000 0.00001 16 17 18 19 20 16 2 C 1S 2.05287 17 2S -0.01385 0.32879 18 2PX 0.00000 0.00000 0.42486 19 2PY 0.00000 0.00000 0.00000 0.41929 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.33173 21 3S -0.03236 0.21717 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.08097 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.08784 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12761 25 4XX -0.00140 -0.00127 0.00000 0.00000 0.00000 26 4YY -0.00154 0.00049 0.00000 0.00000 0.00000 27 4ZZ -0.00090 -0.01121 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00054 -0.00279 0.00000 0.00000 32 2S -0.00053 0.01100 0.04192 0.00003 0.00001 33 2PX -0.00279 0.04330 0.10034 0.00009 0.00005 34 2PY 0.00000 0.00001 0.00006 0.00196 0.00000 35 2PZ 0.00000 0.00001 0.00006 0.00000 0.02135 36 3S 0.00022 0.00915 0.03444 -0.00010 0.00002 37 3PX -0.00148 0.02244 0.01696 0.00013 0.00000 38 3PY 0.00001 0.00006 -0.00006 0.00422 0.00000 39 3PZ 0.00000 0.00002 0.00002 0.00000 0.03139 40 4XX -0.00027 0.00367 0.00249 0.00000 0.00000 41 4YY 0.00000 -0.00061 -0.00152 0.00000 0.00000 42 4ZZ 0.00000 -0.00035 -0.00082 0.00000 0.00000 43 4XY 0.00000 0.00001 0.00003 0.00213 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00200 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00009 -0.00032 -0.00006 0.00000 48 2PX 0.00000 -0.00026 -0.00062 -0.00008 0.00000 49 2PY 0.00000 -0.00012 -0.00028 -0.00005 0.00000 50 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00002 51 3S -0.00004 -0.00042 -0.00177 -0.00146 -0.00005 52 3PX -0.00010 -0.00025 0.00065 -0.00064 -0.00003 53 3PY 0.00006 -0.00123 -0.00321 -0.00023 -0.00005 54 3PZ 0.00000 -0.00002 -0.00005 -0.00003 -0.00075 55 4XX 0.00000 0.00003 0.00014 0.00001 0.00000 56 4YY 0.00000 -0.00001 -0.00002 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00001 0.00007 0.00001 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00001 -0.00001 -0.00002 0.00000 63 2PX 0.00000 -0.00001 0.00001 -0.00005 0.00000 64 2PY 0.00000 -0.00002 -0.00005 -0.00002 -0.00001 65 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 66 3S 0.00005 -0.00081 -0.00050 -0.00106 -0.00001 67 3PX 0.00003 -0.00030 0.00022 -0.00065 -0.00002 68 3PY 0.00007 -0.00090 -0.00112 0.00015 -0.00007 69 3PZ 0.00000 -0.00002 -0.00002 -0.00013 -0.00141 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00009 0.00000 -0.00036 0.00000 78 2PX 0.00000 0.00000 0.00001 -0.00001 0.00000 79 2PY 0.00000 -0.00036 0.00001 -0.00096 -0.00002 80 2PZ 0.00000 0.00000 0.00000 -0.00002 -0.00004 81 3S 0.00000 -0.00102 0.00000 -0.00501 -0.00012 82 3PX 0.00001 -0.00005 -0.00049 -0.00019 0.00000 83 3PY 0.00000 -0.00171 -0.00006 -0.00386 -0.00028 84 3PZ 0.00000 -0.00003 0.00000 -0.00016 -0.00104 85 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 86 4YY 0.00000 0.00003 0.00000 0.00021 0.00001 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00001 0.00002 91 7 H 1S -0.00200 0.03134 0.02587 0.07209 0.00181 92 2S -0.00113 0.01063 0.01673 0.04466 0.00131 93 8 H 1S 0.00000 -0.00020 -0.00059 -0.00014 0.00000 94 2S 0.00022 -0.00317 -0.00780 -0.00214 -0.00002 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00014 0.00048 0.00002 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00001 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00014 0.00004 0.00050 0.00000 101 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00004 -0.00014 -0.00006 0.00000 103 2PX 0.00000 -0.00013 -0.00039 -0.00022 0.00000 104 2PY 0.00000 -0.00003 -0.00008 -0.00001 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 106 3S 0.00006 -0.00085 -0.00469 -0.00094 -0.00005 107 3PX 0.00004 0.00008 -0.00384 -0.00115 0.00007 108 3PY 0.00000 -0.00013 0.00209 0.00073 0.00002 109 3PZ 0.00000 -0.00001 -0.00004 -0.00001 0.00009 110 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 111 4YY 0.00000 0.00000 0.00001 0.00001 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00001 0.00003 0.00002 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00000 0.00000 0.00001 0.00001 0.00000 122 3PX 0.00000 0.00001 0.00003 0.00003 0.00000 123 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00000 0.00000 -0.00043 0.00000 -0.00002 137 3PX 0.00000 -0.00015 -0.00024 -0.00002 -0.00004 138 3PY 0.00000 -0.00003 -0.00005 -0.00011 0.00000 139 3PZ 0.00000 -0.00002 -0.00004 0.00000 -0.00019 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00001 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 149 2S 0.00000 -0.00002 0.00027 0.00012 0.00039 21 22 23 24 25 21 3S 0.28162 22 3PX 0.00000 0.06383 23 3PY 0.00000 0.00000 0.08037 24 3PZ 0.00000 0.00000 0.00000 0.15434 25 4XX -0.00196 0.00000 0.00000 0.00000 0.00095 26 4YY 0.00211 0.00000 0.00000 0.00000 -0.00019 27 4ZZ -0.00732 0.00000 0.00000 0.00000 0.00007 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00068 -0.00142 -0.00002 0.00000 -0.00027 32 2S 0.00432 0.02126 0.00002 -0.00001 0.00358 33 2PX 0.02122 0.01829 0.00049 -0.00003 0.00196 34 2PY 0.00030 -0.00015 0.00945 0.00000 0.00002 35 2PZ 0.00000 0.00004 0.00000 0.03160 0.00000 36 3S -0.01044 0.01494 -0.00014 0.00000 0.00356 37 3PX 0.00575 0.00207 0.00025 -0.00003 0.00076 38 3PY 0.00026 -0.00006 0.00648 0.00000 -0.00001 39 3PZ 0.00003 0.00002 0.00000 0.05011 0.00000 40 4XX 0.00349 0.00091 0.00003 0.00000 -0.00003 41 4YY -0.00173 -0.00180 -0.00001 0.00000 -0.00001 42 4ZZ -0.00045 -0.00061 0.00000 0.00000 -0.00006 43 4XY -0.00001 0.00000 0.00054 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00136 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00004 0.00007 -0.00009 0.00000 0.00000 47 2S -0.00044 -0.00237 0.00059 0.00001 0.00001 48 2PX -0.00380 -0.00546 0.00146 0.00002 0.00005 49 2PY 0.00128 -0.00084 0.00029 0.00001 0.00004 50 2PZ 0.00007 -0.00004 0.00003 -0.00092 0.00000 51 3S 0.00123 -0.00473 -0.00037 -0.00009 0.00008 52 3PX -0.00417 -0.00240 0.00033 -0.00005 0.00022 53 3PY 0.00095 -0.00285 -0.00019 -0.00004 0.00004 54 3PZ 0.00020 -0.00008 -0.00001 -0.00438 0.00001 55 4XX 0.00029 0.00065 -0.00014 0.00000 0.00000 56 4YY -0.00014 -0.00023 0.00002 0.00001 0.00000 57 4ZZ 0.00000 0.00001 0.00000 -0.00001 0.00000 58 4XY 0.00011 0.00010 0.00002 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00005 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00014 0.00000 61 5 C 1S 0.00005 0.00004 0.00008 0.00000 0.00000 62 2S -0.00090 -0.00056 -0.00114 -0.00001 0.00000 63 2PX -0.00007 0.00000 -0.00054 -0.00002 0.00000 64 2PY -0.00196 -0.00081 -0.00092 -0.00012 0.00000 65 2PZ 0.00000 -0.00002 -0.00018 -0.00146 0.00000 66 3S -0.00565 -0.00227 -0.00388 -0.00002 0.00001 67 3PX -0.00061 -0.00002 -0.00078 -0.00004 0.00004 68 3PY -0.00400 -0.00159 0.00021 -0.00023 -0.00005 69 3PZ 0.00004 -0.00005 -0.00049 -0.00756 0.00000 70 4XX 0.00002 0.00004 -0.00005 0.00000 0.00000 71 4YY 0.00001 -0.00007 0.00012 0.00000 0.00000 72 4ZZ 0.00002 0.00001 0.00001 0.00000 0.00000 73 4XY -0.00001 0.00003 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.00001 -0.00001 -0.00001 0.00000 0.00000 77 2S -0.00093 0.00006 -0.00177 -0.00001 0.00000 78 2PX 0.00000 -0.00061 0.00004 0.00000 0.00000 79 2PY -0.00596 0.00025 -0.00557 -0.00015 -0.00001 80 2PZ -0.00010 0.00000 -0.00027 -0.00098 0.00000 81 3S -0.00441 0.00016 -0.00823 -0.00032 -0.00012 82 3PX -0.00018 -0.00127 -0.00018 0.00000 0.00000 83 3PY -0.01237 0.00019 -0.00569 -0.00062 -0.00032 84 3PZ -0.00030 0.00001 -0.00080 -0.00454 -0.00001 85 4XX -0.00014 0.00000 -0.00030 0.00000 0.00000 86 4YY 0.00044 -0.00001 0.00087 0.00003 0.00000 87 4ZZ 0.00002 0.00000 0.00001 -0.00001 0.00000 88 4XY -0.00001 -0.00014 -0.00001 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 90 4YZ 0.00000 0.00000 0.00002 0.00016 0.00000 91 7 H 1S 0.03798 0.01257 0.03277 0.00062 -0.00069 92 2S 0.01723 0.01150 0.02379 0.00081 -0.00120 93 8 H 1S -0.00363 -0.00172 -0.00025 0.00000 0.00002 94 2S -0.01098 -0.00803 -0.00180 -0.00004 -0.00019 95 9 H 1S 0.00010 0.00029 -0.00004 0.00000 0.00000 96 2S 0.00124 0.00307 -0.00036 -0.00001 0.00000 97 10 H 1S 0.00001 0.00001 0.00001 0.00000 0.00000 98 2S 0.00026 0.00014 0.00035 0.00001 0.00000 99 11 H 1S 0.00012 0.00004 0.00027 0.00000 0.00000 100 2S 0.00164 0.00041 0.00297 0.00002 0.00000 101 12 C 1S 0.00001 0.00009 0.00004 0.00000 0.00000 102 2S -0.00083 -0.00155 -0.00097 -0.00001 0.00002 103 2PX -0.00410 -0.00045 -0.00281 -0.00004 0.00005 104 2PY -0.00166 -0.00096 -0.00040 -0.00004 0.00000 105 2PZ 0.00001 0.00008 0.00006 -0.00003 0.00000 106 3S -0.00620 -0.00561 -0.00314 -0.00023 0.00035 107 3PX -0.00386 -0.00195 -0.00511 0.00017 0.00023 108 3PY 0.00266 0.00472 0.00026 0.00005 0.00010 109 3PZ -0.00007 0.00001 -0.00001 0.00005 0.00000 110 4XX -0.00021 -0.00014 -0.00012 -0.00001 0.00000 111 4YY 0.00012 0.00020 0.00018 0.00000 0.00000 112 4ZZ -0.00001 -0.00003 -0.00010 0.00000 0.00000 113 4XY 0.00015 0.00014 0.00008 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00016 0.00000 115 4YZ 0.00000 0.00001 0.00000 0.00003 0.00000 116 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00001 -0.00003 0.00002 0.00000 0.00000 118 2PX 0.00004 0.00007 0.00002 0.00000 0.00000 119 2PY 0.00004 0.00001 0.00004 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 121 3S 0.00011 -0.00001 0.00026 -0.00001 0.00000 122 3PX 0.00060 0.00074 0.00032 -0.00002 0.00000 123 3PY 0.00044 0.00016 0.00029 -0.00002 0.00000 124 3PZ 0.00000 0.00002 0.00006 -0.00019 0.00000 125 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 126 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 N 1S 0.00001 -0.00001 0.00000 0.00000 0.00000 132 2S -0.00014 0.00016 0.00004 0.00000 0.00000 133 2PX -0.00029 -0.00031 0.00002 -0.00002 0.00000 134 2PY -0.00001 0.00009 -0.00028 0.00000 0.00000 135 2PZ -0.00004 0.00017 0.00002 -0.00015 0.00000 136 3S -0.00117 -0.00065 0.00009 -0.00009 -0.00005 137 3PX -0.00154 -0.00102 -0.00001 -0.00012 -0.00001 138 3PY -0.00008 0.00041 -0.00250 0.00000 0.00001 139 3PZ -0.00024 0.00090 0.00012 -0.00148 0.00000 140 4XX -0.00003 0.00008 0.00000 0.00001 0.00000 141 4YY 0.00001 -0.00001 0.00000 0.00000 0.00000 142 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00001 -0.00002 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 147 2S -0.00005 0.00001 -0.00003 0.00000 0.00000 148 16 H 1S -0.00002 0.00033 -0.00014 0.00000 0.00000 149 2S 0.00113 0.00079 0.00023 0.00176 0.00001 26 27 28 29 30 26 4YY 0.00135 27 4ZZ 0.00000 0.00091 28 4XY 0.00000 0.00000 0.00161 29 4XZ 0.00000 0.00000 0.00000 0.00063 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00040 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S -0.00060 -0.00034 0.00000 0.00000 0.00000 33 2PX -0.00155 -0.00072 -0.00001 0.00001 0.00000 34 2PY 0.00000 0.00000 0.00214 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00203 0.00000 36 3S -0.00191 -0.00057 0.00001 0.00000 0.00000 37 3PX -0.00180 -0.00058 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00057 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00136 0.00000 40 4XX -0.00002 -0.00006 0.00000 0.00000 0.00000 41 4YY 0.00003 0.00001 0.00000 0.00000 0.00000 42 4ZZ 0.00001 0.00002 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.00034 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00003 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00007 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00004 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 51 3S 0.00000 0.00000 0.00016 0.00000 0.00000 52 3PX -0.00007 -0.00003 0.00011 0.00000 0.00000 53 3PY 0.00009 0.00000 0.00004 0.00001 0.00000 54 3PZ 0.00000 0.00000 0.00001 0.00024 -0.00005 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00001 0.00002 0.00000 0.00000 0.00000 67 3PX -0.00008 0.00000 0.00002 0.00000 0.00000 68 3PY 0.00008 0.00002 -0.00002 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00003 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 79 2PY 0.00021 0.00000 0.00000 0.00000 0.00001 80 2PZ 0.00001 0.00000 0.00000 0.00000 0.00002 81 3S 0.00040 0.00001 0.00000 0.00000 0.00000 82 3PX 0.00001 0.00000 -0.00012 0.00000 0.00000 83 3PY 0.00096 0.00001 0.00001 0.00000 0.00002 84 3PZ 0.00003 0.00000 0.00000 0.00000 0.00017 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00332 -0.00072 0.00356 0.00007 0.00019 92 2S 0.00365 -0.00065 0.00077 0.00002 0.00003 93 8 H 1S 0.00001 0.00000 0.00009 0.00000 0.00000 94 2S 0.00023 0.00008 0.00037 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00001 0.00000 0.00000 0.00000 0.00000 101 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00001 0.00000 0.00000 103 2PX -0.00002 0.00000 0.00003 0.00000 0.00000 104 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -0.00025 0.00003 0.00004 0.00000 0.00000 107 3PX -0.00023 0.00003 -0.00002 0.00000 0.00000 108 3PY -0.00006 0.00000 0.00005 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00003 0.00001 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00001 0.00000 0.00000 0.00000 0.00000 137 3PX 0.00001 0.00000 -0.00001 0.00000 0.00000 138 3PY 0.00000 0.00000 -0.00002 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05265 32 2S -0.01387 0.32942 33 2PX 0.00000 0.00000 0.42061 34 2PY 0.00000 0.00000 0.00000 0.42252 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.33197 36 3S -0.03116 0.21031 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07308 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07050 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.12645 40 4XX -0.00138 -0.00183 0.00000 0.00000 0.00000 41 4YY -0.00155 0.00087 0.00000 0.00000 0.00000 42 4ZZ -0.00090 -0.01121 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00053 -0.00074 -0.00200 -0.00003 47 2S -0.00053 0.01077 0.01164 0.02999 0.00047 48 2PX -0.00076 0.01104 0.00089 0.02633 0.00050 49 2PY -0.00198 0.03076 0.02748 0.04416 0.00193 50 2PZ -0.00003 0.00047 0.00050 0.00192 0.01976 51 3S 0.00029 0.00763 0.00571 0.02621 0.00035 52 3PX -0.00018 0.00673 0.00021 0.00617 0.00014 53 3PY -0.00106 0.01318 0.01287 0.00461 0.00088 54 3PZ -0.00001 0.00022 0.00022 0.00087 0.03020 55 4XX 0.00001 -0.00031 -0.00040 0.00001 0.00000 56 4YY -0.00012 0.00158 0.00194 -0.00118 0.00008 57 4ZZ 0.00000 -0.00034 -0.00017 -0.00059 0.00002 58 4XY -0.00015 0.00172 -0.00001 0.00243 0.00008 59 4XZ 0.00000 0.00003 0.00000 0.00008 0.00048 60 4YZ -0.00001 0.00006 0.00006 0.00006 0.00136 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00009 0.00000 -0.00037 0.00000 63 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 64 2PY 0.00000 -0.00038 -0.00001 -0.00101 -0.00002 65 2PZ 0.00000 0.00000 0.00000 -0.00002 -0.00003 66 3S -0.00004 -0.00044 0.00005 -0.00279 -0.00003 67 3PX 0.00000 0.00005 0.00007 0.00017 0.00000 68 3PY -0.00001 -0.00159 0.00009 -0.00238 -0.00008 69 3PZ 0.00000 -0.00001 0.00000 -0.00007 -0.00087 70 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 71 4YY 0.00000 0.00004 0.00000 0.00021 0.00001 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00001 0.00002 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00001 -0.00001 -0.00002 0.00000 78 2PX 0.00000 -0.00001 0.00001 -0.00005 0.00000 79 2PY 0.00000 -0.00003 -0.00005 -0.00003 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 81 3S 0.00005 -0.00081 -0.00001 -0.00192 -0.00001 82 3PX 0.00004 -0.00044 0.00004 -0.00062 0.00001 83 3PY 0.00009 -0.00131 -0.00076 -0.00097 -0.00008 84 3PZ 0.00000 -0.00001 0.00000 -0.00011 -0.00145 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00020 -0.00062 -0.00013 0.00000 92 2S 0.00022 -0.00320 -0.00889 -0.00206 -0.00002 93 8 H 1S -0.00202 0.03176 0.02272 0.07594 0.00096 94 2S -0.00132 0.01291 0.01413 0.04848 0.00059 95 9 H 1S 0.00000 -0.00019 -0.00051 -0.00022 0.00000 96 2S 0.00022 -0.00306 -0.00755 -0.00278 -0.00006 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00014 0.00004 0.00047 0.00001 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00001 -0.00001 0.00000 0.00000 101 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00000 0.00003 0.00014 0.00001 0.00000 107 3PX 0.00000 0.00005 0.00024 0.00002 0.00000 108 3PY 0.00000 0.00000 -0.00007 0.00001 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.23261 37 3PX 0.00000 0.04762 38 3PY 0.00000 0.00000 0.04209 39 3PZ 0.00000 0.00000 0.00000 0.15083 40 4XX -0.00169 0.00000 0.00000 0.00000 0.00108 41 4YY 0.00181 0.00000 0.00000 0.00000 -0.00022 42 4ZZ -0.00710 0.00000 0.00000 0.00000 0.00007 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00026 -0.00049 -0.00078 -0.00001 0.00000 47 2S 0.00854 0.00383 0.01616 0.00024 -0.00033 48 2PX 0.01331 -0.00046 0.00779 0.00018 -0.00042 49 2PY 0.01942 0.01331 0.00318 0.00080 -0.00040 50 2PZ 0.00021 0.00029 0.00079 0.03079 -0.00001 51 3S -0.00299 -0.00066 0.01491 0.00014 -0.00018 52 3PX 0.00911 0.00216 0.00256 0.00009 -0.00049 53 3PY 0.00637 0.00784 -0.00088 0.00067 -0.00046 54 3PZ -0.00005 0.00021 0.00068 0.04986 0.00000 55 4XX -0.00139 -0.00053 -0.00023 0.00000 0.00004 56 4YY 0.00238 0.00080 -0.00050 0.00008 -0.00015 57 4ZZ -0.00052 -0.00006 -0.00043 -0.00005 0.00000 58 4XY 0.00060 -0.00009 0.00009 0.00001 0.00000 59 4XZ 0.00001 0.00000 0.00001 0.00030 0.00000 60 4YZ 0.00002 0.00001 0.00000 0.00099 0.00000 61 5 C 1S -0.00005 0.00000 -0.00003 0.00000 0.00000 62 2S -0.00025 -0.00005 -0.00138 -0.00001 0.00000 63 2PX -0.00005 0.00024 -0.00009 0.00000 0.00000 64 2PY -0.00268 -0.00018 -0.00209 -0.00010 -0.00001 65 2PZ -0.00004 0.00000 -0.00005 -0.00082 0.00000 66 3S 0.00227 0.00000 -0.00304 -0.00005 -0.00013 67 3PX 0.00001 0.00050 0.00005 0.00000 0.00000 68 3PY -0.00412 -0.00004 -0.00204 -0.00021 -0.00022 69 3PZ -0.00006 0.00000 -0.00014 -0.00417 0.00000 70 4XX -0.00014 0.00000 -0.00020 -0.00001 0.00000 71 4YY 0.00039 0.00001 0.00067 0.00003 0.00000 72 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 73 4XY 0.00000 -0.00011 0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00002 0.00018 0.00000 76 6 C 1S 0.00005 0.00002 0.00009 0.00000 0.00000 77 2S -0.00090 -0.00026 -0.00106 0.00000 0.00000 78 2PX -0.00034 0.00018 -0.00090 -0.00001 0.00000 79 2PY -0.00133 -0.00098 0.00034 -0.00006 0.00000 80 2PZ -0.00001 0.00000 -0.00007 -0.00149 0.00000 81 3S -0.00544 -0.00012 -0.00501 0.00001 0.00002 82 3PX -0.00162 0.00002 -0.00155 0.00002 0.00003 83 3PY -0.00418 -0.00139 0.00071 -0.00019 -0.00004 84 3PZ -0.00002 -0.00001 -0.00020 -0.00759 0.00000 85 4XX 0.00002 0.00004 -0.00004 0.00000 0.00000 86 4YY 0.00000 -0.00008 0.00008 0.00000 0.00000 87 4ZZ 0.00002 0.00000 0.00002 0.00000 0.00000 88 4XY 0.00000 0.00002 -0.00003 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 91 7 H 1S -0.00347 -0.00188 -0.00027 0.00002 0.00003 92 2S -0.01093 -0.00863 -0.00135 0.00006 -0.00016 93 8 H 1S 0.03871 0.01033 0.03445 0.00043 -0.00090 94 2S 0.02221 0.00891 0.03101 0.00036 -0.00149 95 9 H 1S -0.00404 -0.00097 -0.00117 -0.00002 0.00009 96 2S -0.01311 -0.00605 -0.00381 -0.00008 0.00091 97 10 H 1S 0.00009 0.00005 0.00017 0.00000 0.00000 98 2S 0.00110 0.00046 0.00202 0.00003 0.00000 99 11 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 100 2S 0.00015 0.00003 0.00012 0.00000 0.00000 101 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00001 0.00003 -0.00001 0.00000 0.00000 103 2PX 0.00010 0.00023 0.00000 0.00000 0.00000 104 2PY 0.00001 0.00002 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 106 3S 0.00042 0.00124 -0.00006 -0.00001 0.00000 107 3PX 0.00050 0.00099 0.00017 0.00000 0.00000 108 3PY 0.00002 -0.00013 0.00000 -0.00001 0.00000 109 3PZ 0.00000 0.00001 0.00000 -0.00011 0.00000 110 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 3PX -0.00001 -0.00004 0.00001 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00001 0.00000 0.00000 0.00000 0.00000 137 3PX -0.00001 -0.00004 0.00000 0.00000 0.00000 138 3PY 0.00001 0.00003 0.00003 0.00000 0.00000 139 3PZ 0.00001 0.00004 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00001 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 149 2S -0.00002 -0.00004 0.00000 0.00004 0.00000 41 42 43 44 45 41 4YY 0.00139 42 4ZZ 0.00000 0.00091 43 4XY 0.00000 0.00000 0.00150 44 4XZ 0.00000 0.00000 0.00000 0.00059 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00037 46 4 C 1S -0.00011 0.00000 -0.00015 0.00000 -0.00001 47 2S 0.00162 -0.00034 0.00170 0.00003 0.00006 48 2PX 0.00238 -0.00025 -0.00002 0.00000 0.00007 49 2PY -0.00100 -0.00050 0.00215 0.00007 0.00006 50 2PZ 0.00009 0.00002 0.00007 0.00048 0.00129 51 3S 0.00108 -0.00051 0.00077 0.00001 0.00001 52 3PX 0.00049 -0.00022 0.00004 0.00000 0.00001 53 3PY -0.00020 -0.00025 0.00013 0.00001 0.00001 54 3PZ 0.00008 -0.00004 0.00001 0.00037 0.00087 55 4XX -0.00022 0.00000 0.00002 0.00000 -0.00001 56 4YY 0.00015 -0.00003 -0.00014 -0.00001 0.00001 57 4ZZ -0.00003 0.00002 -0.00004 0.00000 0.00000 58 4XY -0.00012 -0.00003 0.00004 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 60 4YZ 0.00001 0.00000 0.00000 -0.00005 -0.00001 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00004 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00022 0.00000 0.00000 0.00000 0.00001 65 2PZ 0.00001 0.00000 0.00000 0.00000 0.00002 66 3S 0.00039 0.00000 0.00000 0.00000 0.00001 67 3PX -0.00001 0.00000 -0.00008 0.00000 0.00000 68 3PY 0.00072 0.00000 0.00000 0.00000 0.00002 69 3PZ 0.00003 -0.00001 0.00000 0.00000 0.00017 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00001 0.00002 -0.00001 0.00000 0.00000 82 3PX -0.00006 0.00001 0.00002 0.00000 0.00000 83 3PY 0.00012 0.00001 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00008 0.00000 0.00000 92 2S 0.00018 0.00008 0.00035 0.00001 0.00000 93 8 H 1S 0.00385 -0.00072 0.00321 0.00004 0.00010 94 2S 0.00392 -0.00073 0.00069 0.00001 0.00002 95 9 H 1S -0.00003 0.00000 0.00005 0.00000 0.00000 96 2S -0.00061 0.00008 0.00009 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00002 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05280 47 2S -0.01403 0.33140 48 2PX 0.00000 0.00000 0.42540 49 2PY 0.00000 0.00000 0.00000 0.42204 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.32503 51 3S -0.03108 0.21044 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07033 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07690 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.12301 55 4XX -0.00164 0.00219 0.00000 0.00000 0.00000 56 4YY -0.00129 -0.00318 0.00000 0.00000 0.00000 57 4ZZ -0.00090 -0.01129 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00052 -0.00065 -0.00208 -0.00002 62 2S -0.00052 0.01070 0.00938 0.03241 0.00029 63 2PX -0.00063 0.01006 -0.00022 0.02509 0.00015 64 2PY -0.00211 0.03174 0.02403 0.05125 0.00131 65 2PZ -0.00002 0.00027 0.00014 0.00128 0.02007 66 3S 0.00039 0.00705 0.01093 0.01905 0.00014 67 3PX -0.00051 0.00378 -0.00040 0.01281 0.00010 68 3PY -0.00086 0.01710 0.00727 0.00440 0.00049 69 3PZ -0.00001 0.00017 0.00002 0.00052 0.03027 70 4XX 0.00001 -0.00041 -0.00028 -0.00069 -0.00001 71 4YY -0.00013 0.00190 0.00234 -0.00070 0.00005 72 4ZZ 0.00000 -0.00034 -0.00022 -0.00052 0.00001 73 4XY -0.00014 0.00155 -0.00004 0.00219 0.00004 74 4XZ 0.00000 0.00001 0.00000 0.00004 0.00041 75 4YZ 0.00000 0.00003 0.00004 0.00004 0.00142 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00009 -0.00024 -0.00013 0.00000 78 2PX 0.00000 -0.00031 -0.00057 -0.00032 0.00000 79 2PY 0.00000 -0.00008 -0.00010 -0.00008 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 81 3S -0.00005 -0.00031 -0.00349 0.00134 0.00004 82 3PX 0.00003 -0.00168 -0.00436 -0.00082 -0.00001 83 3PY -0.00008 0.00036 0.00087 0.00041 0.00002 84 3PZ 0.00000 0.00000 0.00001 0.00000 -0.00068 85 4XX 0.00000 0.00001 0.00004 0.00004 0.00000 86 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00003 0.00007 0.00005 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00014 0.00025 0.00026 0.00000 93 8 H 1S 0.00000 -0.00019 -0.00001 -0.00072 -0.00001 94 2S 0.00021 -0.00300 -0.00003 -0.01052 -0.00014 95 9 H 1S -0.00201 0.03169 0.09977 0.00006 0.00003 96 2S -0.00127 0.01238 0.06330 0.00004 0.00002 97 10 H 1S 0.00000 -0.00019 0.00000 -0.00073 -0.00001 98 2S 0.00021 -0.00300 0.00000 -0.01057 -0.00013 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00012 0.00020 0.00024 0.00000 101 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.22880 52 3PX 0.00000 0.04044 53 3PY 0.00000 0.00000 0.05020 54 3PZ 0.00000 0.00000 0.00000 0.14541 55 4XX 0.00348 0.00000 0.00000 0.00000 0.00191 56 4YY -0.00339 0.00000 0.00000 0.00000 -0.00033 57 4ZZ -0.00711 0.00000 0.00000 0.00000 -0.00004 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00036 -0.00008 -0.00110 -0.00001 0.00001 62 2S 0.00705 0.00543 0.01419 0.00012 -0.00038 63 2PX 0.00500 0.00030 0.01165 0.00007 -0.00027 64 2PY 0.02871 0.00587 0.00630 0.00062 -0.00027 65 2PZ 0.00021 0.00001 0.00062 0.03035 0.00000 66 3S -0.00889 0.00641 0.00582 0.00000 -0.00133 67 3PX 0.00085 0.00135 0.00750 0.00005 -0.00055 68 3PY 0.01667 0.00268 -0.00068 0.00041 -0.00041 69 3PZ 0.00010 -0.00002 0.00048 0.04872 -0.00001 70 4XX -0.00042 -0.00043 -0.00067 -0.00001 0.00004 71 4YY 0.00137 0.00047 -0.00006 0.00006 -0.00020 72 4ZZ -0.00049 -0.00018 -0.00028 -0.00002 0.00000 73 4XY 0.00077 0.00006 0.00014 0.00001 0.00001 74 4XZ 0.00001 0.00000 0.00001 0.00032 0.00000 75 4YZ 0.00001 0.00000 0.00000 0.00094 0.00000 76 6 C 1S -0.00005 -0.00013 0.00008 0.00000 0.00000 77 2S -0.00029 0.00025 -0.00149 -0.00001 0.00003 78 2PX -0.00194 0.00011 -0.00311 -0.00003 0.00013 79 2PY -0.00192 -0.00089 -0.00044 -0.00001 0.00001 80 2PZ -0.00001 0.00000 -0.00001 -0.00063 0.00000 81 3S 0.00302 -0.00219 0.00071 0.00009 0.00024 82 3PX -0.00260 -0.00160 -0.00273 -0.00002 0.00049 83 3PY -0.00162 -0.00067 -0.00002 0.00003 -0.00010 84 3PZ -0.00003 0.00000 -0.00001 -0.00345 0.00000 85 4XX 0.00005 0.00015 0.00005 0.00000 0.00000 86 4YY 0.00003 -0.00003 0.00010 0.00000 0.00000 87 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 88 4XY 0.00019 0.00013 0.00006 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00024 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 91 7 H 1S 0.00009 0.00004 0.00018 0.00000 0.00000 92 2S 0.00120 0.00054 0.00196 0.00002 -0.00002 93 8 H 1S -0.00355 -0.00009 -0.00234 -0.00002 -0.00001 94 2S -0.01141 -0.00019 -0.01069 -0.00014 -0.00036 95 9 H 1S 0.04021 0.04426 0.00003 0.00001 0.00762 96 2S 0.02409 0.03937 0.00002 0.00001 0.00660 97 10 H 1S -0.00381 -0.00005 -0.00246 -0.00003 -0.00001 98 2S -0.01227 -0.00009 -0.01092 -0.00014 -0.00032 99 11 H 1S 0.00010 0.00006 0.00017 0.00000 0.00000 100 2S 0.00119 0.00050 0.00174 0.00002 -0.00002 101 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00002 0.00012 0.00000 0.00000 0.00000 107 3PX -0.00003 -0.00001 0.00001 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00005 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PX -0.00001 -0.00002 0.00000 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00128 57 4ZZ 0.00011 0.00092 58 4XY 0.00000 0.00000 0.00107 59 4XZ 0.00000 0.00000 0.00000 0.00025 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00070 61 5 C 1S -0.00014 0.00000 -0.00013 0.00000 0.00000 62 2S 0.00184 -0.00034 0.00155 0.00001 0.00003 63 2PX 0.00192 -0.00014 -0.00004 0.00000 0.00003 64 2PY -0.00098 -0.00063 0.00248 0.00005 0.00004 65 2PZ 0.00005 0.00001 0.00004 0.00042 0.00147 66 3S 0.00253 -0.00049 0.00054 0.00001 0.00001 67 3PX 0.00087 -0.00007 -0.00006 0.00000 0.00000 68 3PY -0.00040 -0.00047 0.00010 0.00001 0.00000 69 3PZ 0.00006 -0.00003 0.00000 0.00026 0.00105 70 4XX -0.00013 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00015 -0.00003 -0.00013 0.00000 0.00000 72 4ZZ -0.00003 0.00002 -0.00003 0.00000 0.00000 73 4XY -0.00015 -0.00003 0.00003 0.00000 0.00000 74 4XZ -0.00001 0.00000 0.00000 0.00000 -0.00005 75 4YZ 0.00000 0.00000 0.00000 0.00004 -0.00001 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S -0.00001 0.00000 0.00002 0.00000 0.00000 78 2PX -0.00002 0.00000 0.00009 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00001 0.00002 81 3S -0.00012 0.00000 0.00012 0.00000 0.00000 82 3PX -0.00019 0.00000 0.00010 0.00000 0.00000 83 3PY 0.00003 -0.00001 0.00003 0.00000 0.00000 84 3PZ 0.00001 0.00000 0.00000 0.00004 0.00015 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00012 0.00000 -0.00001 0.00000 0.00000 94 2S 0.00079 0.00008 -0.00006 0.00000 0.00001 95 9 H 1S -0.00127 -0.00073 0.00001 0.00000 0.00000 96 2S -0.00334 -0.00080 0.00000 0.00000 0.00000 97 10 H 1S 0.00012 0.00000 -0.00001 0.00000 0.00000 98 2S 0.00073 0.00009 -0.00004 0.00000 0.00001 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05276 62 2S -0.01386 0.32901 63 2PX 0.00000 0.00000 0.42323 64 2PY 0.00000 0.00000 0.00000 0.42246 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.32953 66 3S -0.03180 0.21494 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.07983 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.06943 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.12553 70 4XX -0.00140 -0.00153 0.00000 0.00000 0.00000 71 4YY -0.00154 0.00065 0.00000 0.00000 0.00000 72 4ZZ -0.00090 -0.01125 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00054 -0.00281 0.00000 0.00000 77 2S -0.00054 0.01115 0.04301 0.00004 0.00002 78 2PX -0.00285 0.04208 0.10129 0.00012 0.00009 79 2PY 0.00000 0.00001 0.00008 0.00187 0.00000 80 2PZ 0.00000 0.00001 0.00010 0.00000 0.02183 81 3S 0.00073 0.00439 0.02012 -0.00028 0.00001 82 3PX -0.00103 0.01737 0.01501 0.00018 0.00005 83 3PY 0.00001 0.00004 -0.00034 0.00788 0.00000 84 3PZ 0.00000 0.00000 0.00007 0.00000 0.03156 85 4XX -0.00027 0.00358 0.00193 -0.00001 0.00001 86 4YY 0.00000 -0.00060 -0.00155 0.00000 0.00000 87 4ZZ 0.00000 -0.00034 -0.00075 0.00000 0.00000 88 4XY 0.00000 0.00001 0.00004 0.00215 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00204 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00014 0.00003 0.00049 0.00000 95 9 H 1S 0.00000 -0.00019 -0.00049 -0.00024 0.00000 96 2S 0.00022 -0.00306 -0.00710 -0.00318 -0.00002 97 10 H 1S -0.00202 0.03180 0.02665 0.07213 0.00097 98 2S -0.00135 0.01321 0.01631 0.04575 0.00060 99 11 H 1S 0.00000 -0.00018 -0.00058 -0.00014 0.00000 100 2S 0.00020 -0.00276 -0.00749 -0.00206 0.00000 101 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00000 0.00004 0.00016 0.00001 0.00000 107 3PX 0.00000 0.00008 0.00027 0.00004 0.00000 108 3PY 0.00000 -0.00002 -0.00013 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 0.25904 67 3PX 0.00000 0.05761 68 3PY 0.00000 0.00000 0.04155 69 3PZ 0.00000 0.00000 0.00000 0.14946 70 4XX -0.00116 0.00000 0.00000 0.00000 0.00105 71 4YY 0.00117 0.00000 0.00000 0.00000 -0.00021 72 4ZZ -0.00735 0.00000 0.00000 0.00000 0.00006 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00060 -0.00096 -0.00001 0.00000 -0.00027 77 2S 0.00483 0.01802 -0.00004 0.00003 0.00360 78 2PX 0.04212 0.02047 0.00012 0.00003 0.00264 79 2PY 0.00023 0.00000 0.00408 0.00000 0.00002 80 2PZ 0.00002 0.00006 0.00000 0.03273 0.00001 81 3S -0.02469 -0.00241 -0.00023 0.00000 0.00324 82 3PX 0.00842 0.00145 0.00005 0.00006 0.00089 83 3PY 0.00031 -0.00013 0.00434 0.00000 -0.00002 84 3PZ -0.00001 0.00005 0.00000 0.05114 0.00001 85 4XX 0.00390 0.00093 0.00002 0.00001 -0.00002 86 4YY -0.00223 -0.00208 0.00000 0.00000 -0.00002 87 4ZZ -0.00046 -0.00046 0.00000 0.00000 -0.00006 88 4XY -0.00001 0.00000 0.00054 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00136 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 92 2S 0.00018 0.00003 0.00012 -0.00001 0.00000 93 8 H 1S 0.00009 0.00003 0.00018 0.00000 0.00000 94 2S 0.00121 0.00030 0.00209 0.00001 0.00000 95 9 H 1S -0.00373 -0.00124 -0.00131 -0.00001 0.00008 96 2S -0.01176 -0.00670 -0.00435 -0.00003 0.00088 97 10 H 1S 0.03935 0.01268 0.03229 0.00045 -0.00071 98 2S 0.02314 0.01094 0.02898 0.00039 -0.00110 99 11 H 1S -0.00466 -0.00375 -0.00030 0.00000 0.00001 100 2S -0.01197 -0.00920 -0.00100 0.00001 -0.00022 101 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00002 0.00004 0.00000 0.00000 0.00000 103 2PX 0.00014 0.00037 -0.00003 0.00000 0.00000 104 2PY 0.00002 0.00004 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 106 3S 0.00062 0.00153 0.00003 -0.00002 0.00000 107 3PX 0.00173 0.00292 -0.00010 0.00000 0.00000 108 3PY -0.00006 -0.00042 0.00000 0.00000 0.00000 109 3PZ 0.00001 0.00004 -0.00001 -0.00016 0.00000 110 4XX -0.00001 -0.00002 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00001 0.00003 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00002 0.00011 0.00000 0.00000 0.00000 122 3PX 0.00024 0.00051 0.00000 -0.00001 0.00000 123 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 124 3PZ 0.00000 0.00001 0.00000 -0.00001 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00000 -0.00001 -0.00001 0.00000 0.00000 137 3PX -0.00002 -0.00005 -0.00001 0.00000 0.00000 138 3PY -0.00001 -0.00002 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S -0.00001 -0.00002 0.00001 -0.00001 0.00000 71 72 73 74 75 71 4YY 0.00133 72 4ZZ 0.00001 0.00091 73 4XY 0.00000 0.00000 0.00158 74 4XZ 0.00000 0.00000 0.00000 0.00057 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00039 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S -0.00061 -0.00034 0.00001 0.00000 0.00000 78 2PX -0.00157 -0.00086 -0.00001 0.00001 0.00000 79 2PY 0.00000 0.00000 0.00223 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00196 0.00000 81 3S -0.00158 -0.00038 0.00002 0.00000 0.00000 82 3PX -0.00155 -0.00052 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00069 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00128 0.00000 85 4XX -0.00001 -0.00006 0.00000 0.00000 0.00000 86 4YY 0.00003 0.00001 0.00000 0.00000 0.00000 87 4ZZ 0.00001 0.00002 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 -0.00035 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 0.00000 0.00000 0.00000 0.00000 95 9 H 1S -0.00003 0.00000 0.00006 0.00000 0.00000 96 2S -0.00062 0.00008 0.00013 0.00000 0.00000 97 10 H 1S 0.00327 -0.00071 0.00359 0.00005 0.00011 98 2S 0.00339 -0.00071 0.00077 0.00001 0.00002 99 11 H 1S 0.00001 0.00000 0.00008 0.00000 0.00000 100 2S 0.00021 0.00007 0.00032 0.00000 0.00000 101 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05315 77 2S -0.01404 0.33125 78 2PX 0.00000 0.00000 0.42969 79 2PY 0.00000 0.00000 0.00000 0.42858 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.32060 81 3S -0.03257 0.22069 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.06291 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.09304 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.12002 85 4XX -0.00140 -0.00134 0.00000 0.00000 0.00000 86 4YY -0.00155 0.00062 0.00000 0.00000 0.00000 87 4ZZ -0.00090 -0.01126 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00013 0.00004 0.00051 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00001 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00014 0.00047 0.00003 0.00000 97 10 H 1S 0.00000 -0.00020 -0.00060 -0.00013 0.00000 98 2S 0.00023 -0.00326 -0.00777 -0.00188 -0.00004 99 11 H 1S -0.00206 0.03239 0.02505 0.07535 0.00050 100 2S -0.00117 0.01103 0.01426 0.04269 0.00028 101 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00006 -0.00021 -0.00006 0.00000 103 2PX 0.00000 -0.00023 -0.00065 -0.00020 0.00000 104 2PY 0.00000 -0.00001 -0.00002 0.00001 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 106 3S 0.00008 -0.00113 -0.00536 -0.00080 -0.00006 107 3PX 0.00016 -0.00194 -0.00534 0.00008 -0.00005 108 3PY -0.00004 0.00055 0.00442 0.00011 0.00008 109 3PZ 0.00000 -0.00004 -0.00011 -0.00001 0.00016 110 4XX 0.00000 0.00001 0.00004 0.00001 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00001 0.00005 0.00002 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00000 -0.00008 -0.00051 0.00000 -0.00002 122 3PX 0.00001 -0.00034 -0.00090 0.00000 -0.00005 123 3PY 0.00000 0.00000 0.00000 -0.00007 0.00000 124 3PZ 0.00000 -0.00002 -0.00006 0.00000 -0.00013 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00000 0.00001 0.00005 0.00004 0.00000 137 3PX 0.00000 0.00002 0.00006 0.00003 0.00000 138 3PY 0.00000 0.00001 0.00006 0.00003 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00001 0.00000 0.00000 81 82 83 84 85 81 3S 0.28881 82 3PX 0.00000 0.05567 83 3PY 0.00000 0.00000 0.08800 84 3PZ 0.00000 0.00000 0.00000 0.14119 85 4XX -0.00229 0.00000 0.00000 0.00000 0.00097 86 4YY 0.00289 0.00000 0.00000 0.00000 -0.00019 87 4ZZ -0.00746 0.00000 0.00000 0.00000 0.00006 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00010 0.00004 0.00024 0.00000 0.00000 92 2S 0.00152 0.00042 0.00318 0.00000 0.00000 93 8 H 1S 0.00001 0.00000 0.00001 0.00000 0.00000 94 2S 0.00024 0.00005 0.00042 0.00001 0.00000 95 9 H 1S 0.00009 0.00025 -0.00003 0.00000 0.00000 96 2S 0.00116 0.00255 -0.00025 0.00000 0.00000 97 10 H 1S -0.00357 -0.00169 -0.00043 -0.00002 0.00003 98 2S -0.01147 -0.00716 -0.00197 -0.00005 -0.00013 99 11 H 1S 0.04495 0.00672 0.03862 0.00035 -0.00074 100 2S 0.02750 0.00821 0.02383 0.00017 -0.00120 101 12 C 1S 0.00012 0.00017 0.00013 0.00000 0.00000 102 2S -0.00227 -0.00239 -0.00206 -0.00003 0.00003 103 2PX -0.00410 0.00201 -0.00108 0.00000 0.00011 104 2PY -0.00185 0.00080 -0.00009 -0.00006 0.00000 105 2PZ 0.00002 0.00014 0.00011 0.00010 0.00000 106 3S -0.01070 -0.00467 -0.00503 -0.00028 0.00045 107 3PX -0.01232 0.00697 0.00179 0.00006 0.00051 108 3PY 0.00405 0.00804 -0.00169 0.00023 -0.00011 109 3PZ -0.00015 0.00009 0.00008 0.00072 0.00001 110 4XX 0.00023 -0.00048 -0.00020 0.00000 0.00000 111 4YY 0.00003 0.00056 0.00024 0.00001 0.00000 112 4ZZ 0.00003 0.00002 0.00000 0.00000 0.00000 113 4XY 0.00015 0.00039 0.00003 0.00001 0.00000 114 4XZ 0.00000 -0.00001 0.00000 0.00020 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 O 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 117 2S 0.00004 0.00029 0.00001 0.00001 0.00000 118 2PX -0.00117 0.00305 0.00001 0.00002 0.00000 119 2PY 0.00000 0.00001 -0.00052 0.00000 0.00000 120 2PZ -0.00001 0.00003 0.00000 -0.00010 0.00000 121 3S -0.00009 0.00008 0.00003 0.00004 0.00001 122 3PX -0.00689 0.01253 0.00003 0.00011 0.00002 123 3PY 0.00001 0.00006 -0.00308 0.00000 0.00000 124 3PZ -0.00005 0.00010 0.00000 -0.00077 0.00000 125 4XX -0.00009 0.00036 0.00000 0.00001 0.00000 126 4YY 0.00002 -0.00017 0.00000 -0.00001 0.00000 127 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 129 4XZ -0.00001 0.00002 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00002 0.00002 0.00007 0.00000 0.00000 133 2PX 0.00004 0.00001 0.00007 0.00000 0.00000 134 2PY 0.00003 0.00001 0.00006 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 136 3S 0.00051 0.00145 0.00163 -0.00002 0.00000 137 3PX 0.00077 0.00030 0.00091 -0.00002 0.00000 138 3PY 0.00042 0.00059 0.00052 -0.00004 0.00000 139 3PZ 0.00002 0.00002 0.00005 -0.00027 0.00000 140 4XX -0.00001 0.00000 -0.00001 0.00000 0.00000 141 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S -0.00003 -0.00010 -0.00007 0.00000 0.00000 148 16 H 1S 0.00000 -0.00001 -0.00002 0.00000 0.00000 149 2S -0.00001 -0.00020 -0.00046 0.00000 0.00000 86 87 88 89 90 86 4YY 0.00133 87 4ZZ 0.00000 0.00091 88 4XY 0.00000 0.00000 0.00162 89 4XZ 0.00000 0.00000 0.00000 0.00062 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00038 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00002 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00008 0.00000 0.00000 98 2S 0.00017 0.00008 0.00036 0.00000 0.00000 99 11 H 1S 0.00345 -0.00070 0.00343 0.00003 0.00006 100 2S 0.00346 -0.00063 0.00069 0.00000 0.00001 101 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00000 0.00001 0.00000 0.00000 103 2PX -0.00003 0.00000 0.00005 0.00000 0.00000 104 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -0.00028 0.00003 0.00002 0.00000 0.00000 107 3PX -0.00034 0.00003 0.00001 0.00000 0.00000 108 3PY 0.00004 -0.00002 0.00001 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00005 0.00001 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21794 92 2S 0.11118 0.16043 93 8 H 1S -0.00001 -0.00083 0.21708 94 2S -0.00083 -0.00381 0.11130 0.15125 95 9 H 1S 0.00000 0.00000 -0.00001 -0.00083 0.21719 96 2S 0.00000 -0.00017 -0.00080 -0.00384 0.11120 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 2S 0.00000 0.00002 0.00000 -0.00017 -0.00081 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00015 0.00000 0.00002 0.00000 101 12 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00042 0.00000 0.00000 0.00000 103 2PX -0.00001 -0.00065 0.00000 0.00000 0.00000 104 2PY 0.00000 -0.00026 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 106 3S -0.00046 -0.00335 0.00000 -0.00005 0.00000 107 3PX -0.00022 -0.00180 0.00000 -0.00005 0.00000 108 3PY -0.00077 -0.00303 0.00000 -0.00001 0.00000 109 3PZ -0.00001 0.00001 0.00000 0.00000 0.00000 110 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00009 0.00000 0.00000 0.00000 112 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 113 4XY 0.00000 -0.00005 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 116 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00000 -0.00002 0.00000 0.00000 0.00000 122 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 123 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 N 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 132 2S 0.00000 0.00032 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00016 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00013 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00032 0.00000 0.00000 0.00000 136 3S 0.00004 0.00297 0.00000 0.00000 0.00000 137 3PX 0.00021 0.00184 0.00000 0.00000 0.00000 138 3PY -0.00042 0.00047 0.00000 0.00000 0.00000 139 3PZ 0.00002 0.00195 0.00000 0.00000 0.00000 140 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 142 4ZZ 0.00000 -0.00004 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 147 2S 0.00000 -0.00012 0.00000 0.00000 0.00000 148 16 H 1S -0.00001 -0.00013 0.00000 0.00000 0.00000 149 2S 0.00055 0.00097 0.00000 -0.00001 0.00000 96 97 98 99 100 96 2S 0.15090 97 10 H 1S -0.00081 0.21696 98 2S -0.00380 0.11043 0.14861 99 11 H 1S 0.00000 -0.00001 -0.00080 0.21423 100 2S -0.00015 -0.00067 -0.00333 0.10013 0.13862 101 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00005 102 2S 0.00000 0.00000 0.00000 -0.00001 -0.00109 103 2PX 0.00000 0.00000 0.00000 -0.00003 -0.00088 104 2PY 0.00000 0.00000 0.00000 -0.00001 -0.00078 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 106 3S 0.00000 0.00000 -0.00006 -0.00070 -0.00555 107 3PX 0.00000 0.00000 -0.00009 -0.00089 -0.00026 108 3PY 0.00000 0.00000 0.00002 -0.00010 0.00108 109 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00006 110 4XX 0.00000 0.00000 0.00000 0.00000 -0.00016 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00027 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00005 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 117 2S 0.00000 0.00000 0.00000 0.00000 0.00050 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00111 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00061 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00005 121 3S 0.00000 0.00000 0.00000 -0.00006 0.00364 122 3PX 0.00000 0.00000 0.00000 -0.00009 0.00626 123 3PY 0.00000 0.00000 0.00000 -0.00011 0.00257 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00027 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00005 126 4YY 0.00000 0.00000 0.00000 0.00000 -0.00015 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00001 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00000 0.00000 0.00000 0.00000 0.00026 137 3PX 0.00000 0.00000 0.00000 0.00000 0.00013 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00020 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 -0.00005 101 102 103 104 105 101 12 C 1S 2.05164 102 2S -0.01576 0.36263 103 2PX 0.00000 0.00000 0.42621 104 2PY 0.00000 0.00000 0.00000 0.39915 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.29759 106 3S -0.02233 0.17824 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.04804 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 -0.01545 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.08179 110 4XX -0.00118 -0.00480 0.00000 0.00000 0.00000 111 4YY -0.00117 -0.00408 0.00000 0.00000 0.00000 112 4ZZ -0.00074 -0.01448 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 O 1S 0.00000 -0.00029 -0.00044 -0.00149 -0.00008 117 2S -0.00017 0.00435 0.00676 0.02075 0.00108 118 2PX -0.00040 0.00928 -0.00011 0.02916 0.00119 119 2PY -0.00141 0.03475 0.02931 0.04497 0.00788 120 2PZ -0.00007 0.00160 0.00125 0.00784 0.01987 121 3S -0.00075 -0.01260 -0.00035 0.00570 0.00043 122 3PX -0.00157 0.01209 -0.00231 0.02437 0.00095 123 3PY -0.00674 0.05384 0.02279 0.01722 0.00702 124 3PZ -0.00032 0.00231 0.00086 0.00728 0.04311 125 4XX 0.00003 -0.00001 -0.00007 0.00106 0.00004 126 4YY -0.00040 0.00463 0.00470 0.00208 0.00106 127 4ZZ 0.00002 -0.00060 -0.00005 -0.00044 0.00012 128 4XY -0.00038 0.00231 0.00001 0.00304 0.00038 129 4XZ -0.00002 0.00011 0.00000 0.00043 0.00083 130 4YZ -0.00007 0.00039 0.00033 0.00071 0.00288 131 14 N 1S 0.00000 -0.00030 -0.00052 -0.00132 -0.00002 132 2S -0.00017 0.00639 0.00848 0.02052 0.00022 133 2PX -0.00033 0.00817 0.00123 0.02149 0.00086 134 2PY -0.00085 0.02207 0.02187 0.03404 0.00510 135 2PZ -0.00003 0.00083 0.00071 0.00362 0.00861 136 3S -0.00015 0.00245 0.01652 0.03898 0.00074 137 3PX -0.00045 0.00599 -0.00449 0.02146 0.00102 138 3PY -0.00329 0.03028 0.02023 0.01321 0.00493 139 3PZ -0.00007 0.00053 0.00050 0.00233 0.01905 140 4XX 0.00000 -0.00013 -0.00032 0.00002 -0.00006 141 4YY -0.00016 0.00195 0.00205 -0.00077 0.00007 142 4ZZ 0.00000 -0.00040 -0.00025 -0.00088 0.00001 143 4XY -0.00015 0.00157 -0.00006 0.00144 0.00014 144 4XZ 0.00000 0.00002 -0.00001 -0.00004 0.00029 145 4YZ 0.00000 -0.00002 0.00001 -0.00010 0.00118 146 15 H 1S 0.00000 -0.00034 -0.00079 -0.00046 0.00000 147 2S 0.00017 -0.00257 -0.00706 -0.00108 0.00004 148 16 H 1S 0.00000 -0.00031 -0.00003 -0.00096 -0.00003 149 2S 0.00011 -0.00194 0.00005 -0.00613 -0.00060 106 107 108 109 110 106 3S 0.21860 107 3PX 0.00000 0.08879 108 3PY 0.00000 0.00000 0.04648 109 3PZ 0.00000 0.00000 0.00000 0.07818 110 4XX -0.00054 0.00000 0.00000 0.00000 0.00383 111 4YY -0.00502 0.00000 0.00000 0.00000 -0.00098 112 4ZZ -0.00637 0.00000 0.00000 0.00000 0.00026 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 O 1S 0.00130 -0.00027 0.00024 0.00001 0.00003 117 2S -0.01997 0.00125 -0.01054 -0.00049 -0.00072 118 2PX 0.00625 0.02050 0.00394 0.00018 0.00034 119 2PY 0.01430 0.00751 -0.00221 0.00116 0.00053 120 2PZ 0.00164 0.00075 0.00047 0.02516 0.00004 121 3S -0.06606 0.00087 -0.01903 -0.00075 -0.00142 122 3PX 0.01010 0.05346 0.00716 0.00031 -0.00265 123 3PY 0.02783 0.01205 0.00484 0.00186 0.00176 124 3PZ 0.00364 0.00135 0.00056 0.05623 0.00012 125 4XX 0.00136 -0.00099 0.00131 0.00006 -0.00006 126 4YY 0.00247 0.00147 -0.00119 0.00038 0.00005 127 4ZZ -0.00029 0.00030 0.00097 -0.00021 0.00002 128 4XY 0.00061 0.00075 -0.00001 0.00002 0.00001 129 4XZ 0.00004 0.00003 0.00001 0.00040 0.00000 130 4YZ 0.00011 0.00003 0.00000 0.00134 0.00000 131 14 N 1S 0.00048 0.00060 0.00129 0.00012 0.00003 132 2S -0.00725 -0.00576 -0.01254 -0.00126 -0.00071 133 2PX 0.00180 0.00161 0.00115 0.00014 -0.00033 134 2PY 0.00424 -0.00287 -0.00232 0.00102 -0.00085 135 2PZ 0.00102 0.00066 0.00124 0.00658 -0.00003 136 3S -0.03598 -0.02252 -0.04428 -0.00266 -0.00500 137 3PX -0.00327 0.00167 -0.00134 0.00016 -0.00130 138 3PY -0.00153 -0.00775 0.00188 0.00090 -0.00261 139 3PZ 0.00180 0.00120 0.00182 0.00979 -0.00007 140 4XX 0.00041 -0.00009 0.00011 -0.00005 0.00006 141 4YY 0.00089 0.00053 0.00066 0.00014 -0.00011 142 4ZZ -0.00028 0.00012 0.00038 -0.00001 0.00001 143 4XY 0.00044 0.00013 0.00002 0.00002 0.00000 144 4XZ 0.00002 0.00000 0.00000 0.00013 0.00000 145 4YZ -0.00003 0.00001 0.00002 0.00057 -0.00002 146 15 H 1S -0.00135 -0.00015 -0.00193 -0.00016 0.00021 147 2S 0.00069 0.00683 0.00143 0.00017 0.00163 148 16 H 1S -0.00240 -0.00005 0.00100 -0.00034 -0.00001 149 2S -0.00427 0.00088 0.00554 -0.00067 0.00001 111 112 113 114 115 111 4YY 0.00423 112 4ZZ -0.00017 0.00184 113 4XY 0.00000 0.00000 0.00421 114 4XZ 0.00000 0.00000 0.00000 0.00123 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00288 116 13 O 1S -0.00037 0.00001 -0.00037 -0.00002 -0.00005 117 2S 0.00413 -0.00050 0.00371 0.00020 0.00053 118 2PX 0.00649 -0.00028 -0.00030 -0.00001 0.00073 119 2PY -0.00439 -0.00081 0.00612 0.00060 0.00047 120 2PZ 0.00088 0.00033 0.00064 0.00071 0.00378 121 3S 0.00716 -0.00112 0.00227 0.00013 0.00038 122 3PX 0.00688 -0.00066 0.00196 0.00009 0.00030 123 3PY -0.00463 -0.00175 0.00120 0.00024 0.00010 124 3PZ 0.00095 -0.00031 0.00026 0.00079 0.00446 125 4XX 0.00015 0.00001 0.00001 0.00000 0.00000 126 4YY -0.00036 -0.00012 0.00025 0.00006 0.00005 127 4ZZ 0.00001 0.00001 -0.00005 0.00001 0.00003 128 4XY 0.00014 -0.00009 0.00000 0.00000 0.00006 129 4XZ 0.00006 0.00001 0.00000 0.00000 0.00012 130 4YZ 0.00003 0.00003 0.00006 0.00010 0.00027 131 14 N 1S -0.00016 0.00000 -0.00020 -0.00001 -0.00001 132 2S 0.00311 -0.00030 0.00288 0.00010 0.00009 133 2PX 0.00301 -0.00022 0.00012 0.00000 0.00027 134 2PY -0.00058 -0.00026 0.00460 0.00041 0.00081 135 2PZ 0.00096 0.00015 0.00031 0.00050 0.00261 136 3S 0.00975 -0.00108 0.00344 0.00013 0.00011 137 3PX 0.00271 -0.00030 -0.00021 -0.00001 0.00008 138 3PY -0.00028 0.00030 0.00094 0.00017 0.00027 139 3PZ 0.00131 -0.00036 0.00007 0.00065 0.00352 140 4XX -0.00017 0.00000 0.00000 0.00000 -0.00004 141 4YY 0.00003 -0.00008 -0.00019 -0.00001 0.00000 142 4ZZ -0.00008 0.00003 -0.00010 0.00000 -0.00002 143 4XY -0.00006 -0.00004 0.00003 0.00000 0.00000 144 4XZ -0.00004 0.00000 0.00000 0.00000 0.00003 145 4YZ 0.00004 0.00000 -0.00004 0.00005 -0.00001 146 15 H 1S -0.00006 0.00001 0.00008 0.00001 0.00000 147 2S -0.00106 0.00018 -0.00020 -0.00001 -0.00002 148 16 H 1S 0.00009 0.00001 -0.00003 0.00000 0.00006 149 2S -0.00038 0.00021 -0.00013 -0.00001 0.00018 116 117 118 119 120 116 13 O 1S 2.07824 117 2S -0.04225 0.49828 118 2PX 0.00000 0.00000 0.75782 119 2PY 0.00000 0.00000 0.00000 0.62779 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.60596 121 3S -0.04054 0.45048 0.00000 0.00000 0.00000 122 3PX 0.00000 0.00000 0.25084 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00000 0.18203 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.20244 125 4XX -0.00039 -0.00593 0.00000 0.00000 0.00000 126 4YY -0.00037 -0.00585 0.00000 0.00000 0.00000 127 4ZZ -0.00044 -0.00430 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 -0.00006 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 -0.00003 -0.00001 -0.00017 -0.00005 135 2PZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 136 3S 0.00002 -0.00050 -0.00043 -0.00666 -0.00008 137 3PX 0.00000 0.00004 -0.00014 -0.00028 -0.00001 138 3PY 0.00006 -0.00111 -0.00046 -0.00484 -0.00219 139 3PZ 0.00000 0.00005 0.00000 -0.00063 -0.00165 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00001 0.00000 0.00009 0.00001 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 147 2S -0.00002 0.00026 0.00124 0.00002 -0.00003 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00001 -0.00002 0.00046 -0.00005 121 122 123 124 125 121 3S 0.75623 122 3PX 0.00000 0.33414 123 3PY 0.00000 0.00000 0.21416 124 3PZ 0.00000 0.00000 0.00000 0.27132 125 4XX -0.00920 0.00000 0.00000 0.00000 0.00118 126 4YY -0.01491 0.00000 0.00000 0.00000 -0.00010 127 4ZZ -0.00601 0.00000 0.00000 0.00000 0.00008 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 N 1S 0.00001 0.00001 0.00013 -0.00001 0.00000 132 2S -0.00017 -0.00017 -0.00272 0.00015 0.00000 133 2PX 0.00006 0.00023 -0.00002 0.00000 0.00000 134 2PY -0.00128 -0.00032 -0.00458 -0.00152 0.00000 135 2PZ -0.00007 -0.00001 -0.00083 -0.00115 0.00000 136 3S -0.00133 -0.00220 -0.03031 -0.00012 0.00021 137 3PX 0.00045 0.00007 -0.00062 -0.00002 -0.00001 138 3PY -0.00438 -0.00170 -0.01386 -0.00819 0.00013 139 3PZ -0.00020 -0.00001 -0.00270 -0.01055 0.00001 140 4XX 0.00002 0.00000 -0.00016 0.00001 0.00000 141 4YY 0.00001 0.00003 0.00116 0.00015 0.00000 142 4ZZ 0.00004 0.00001 0.00018 -0.00002 0.00000 143 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00002 0.00000 0.00018 0.00005 0.00000 146 15 H 1S -0.00021 0.00006 -0.00061 -0.00013 0.00000 147 2S 0.00145 0.00577 0.00053 -0.00010 -0.00004 148 16 H 1S 0.00002 -0.00001 0.00015 -0.00001 0.00000 149 2S 0.00004 -0.00021 0.00354 -0.00044 -0.00001 126 127 128 129 130 126 4YY 0.00280 127 4ZZ -0.00004 0.00061 128 4XY 0.00000 0.00000 0.00140 129 4XZ 0.00000 0.00000 0.00000 0.00053 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00156 131 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00004 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S -0.00061 0.00006 -0.00001 0.00000 -0.00003 137 3PX -0.00001 0.00000 -0.00009 0.00000 0.00000 138 3PY 0.00012 -0.00007 -0.00001 0.00001 -0.00010 139 3PZ -0.00004 0.00002 0.00000 0.00001 -0.00009 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00003 0.00000 0.00000 0.00000 0.00001 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S -0.00007 0.00001 0.00007 0.00001 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00006 -0.00001 0.00000 0.00000 0.00000 131 132 133 134 135 131 14 N 1S 2.05853 132 2S -0.02545 0.38649 133 2PX 0.00000 0.00000 0.48920 134 2PY 0.00000 0.00000 0.00000 0.51735 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.62831 136 3S -0.03633 0.35650 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 0.13241 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.16733 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.24815 140 4XX -0.00103 0.00486 0.00000 0.00000 0.00000 141 4YY -0.00085 -0.00017 0.00000 0.00000 0.00000 142 4ZZ -0.00056 -0.00782 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S -0.00181 0.02900 0.09174 0.00132 0.00125 147 2S 0.00027 -0.00369 0.02954 -0.00007 0.00038 148 16 H 1S -0.00184 0.02899 0.01721 0.05195 0.02548 149 2S 0.00029 -0.00435 0.00552 0.01628 0.01023 136 137 138 139 140 136 3S 0.65493 137 3PX 0.00000 0.13730 138 3PY 0.00000 0.00000 0.22310 139 3PZ 0.00000 0.00000 0.00000 0.37272 140 4XX 0.00389 0.00000 0.00000 0.00000 0.00153 141 4YY -0.00169 0.00000 0.00000 0.00000 -0.00014 142 4ZZ -0.01036 0.00000 0.00000 0.00000 -0.00010 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S 0.04187 0.07901 0.00096 0.00195 0.00739 147 2S -0.03713 0.04177 -0.00077 0.00099 0.00360 148 16 H 1S 0.03827 0.01415 0.04156 0.02415 -0.00070 149 2S -0.03432 0.00686 0.02002 0.01743 -0.00141 141 142 143 144 145 141 4YY 0.00078 142 4ZZ 0.00006 0.00092 143 4XY 0.00000 0.00000 0.00062 144 4XZ 0.00000 0.00000 0.00000 0.00052 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00116 146 15 H 1S -0.00094 -0.00063 0.00030 0.00056 0.00002 147 2S -0.00124 -0.00007 0.00002 0.00006 0.00000 148 16 H 1S 0.00130 0.00093 0.00133 0.00107 0.00292 149 2S 0.00129 0.00181 0.00012 0.00012 0.00025 146 147 148 149 146 15 H 1S 0.20144 147 2S 0.05988 0.06422 148 16 H 1S -0.00105 -0.00586 0.20467 149 2S -0.00720 -0.00664 0.06488 0.06887 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.71221 3 2PX 0.73371 4 2PY 0.76952 5 2PZ 0.58794 6 3S 0.48892 7 3PX 0.15061 8 3PY 0.06856 9 3PZ 0.41197 10 4XX 0.00515 11 4YY 0.00186 12 4ZZ -0.02282 13 4XY 0.01166 14 4XZ 0.00362 15 4YZ 0.00629 16 2 C 1S 1.99191 17 2S 0.71032 18 2PX 0.76265 19 2PY 0.74721 20 2PZ 0.56631 21 3S 0.52305 22 3PX 0.20510 23 3PY 0.24183 24 3PZ 0.42577 25 4XX 0.00284 26 4YY 0.00859 27 4ZZ -0.02403 28 4XY 0.01395 29 4XZ 0.00537 30 4YZ 0.00330 31 3 C 1S 1.99189 32 2S 0.71093 33 2PX 0.75785 34 2PY 0.75225 35 2PZ 0.56760 36 3S 0.51753 37 3PX 0.18731 38 3PY 0.21296 39 3PZ 0.42478 40 4XX 0.00238 41 4YY 0.00952 42 4ZZ -0.02396 43 4XY 0.01328 44 4XZ 0.00516 45 4YZ 0.00305 46 4 C 1S 1.99190 47 2S 0.71334 48 2PX 0.75359 49 2PY 0.76142 50 2PZ 0.55626 51 3S 0.51572 52 3PX 0.22731 53 3PY 0.17646 54 3PZ 0.41575 55 4XX 0.01466 56 4YY 0.00012 57 4ZZ -0.02402 58 4XY 0.01057 59 4XZ 0.00209 60 4YZ 0.00610 61 5 C 1S 1.99189 62 2S 0.71085 63 2PX 0.76096 64 2PY 0.75266 65 2PZ 0.56392 66 3S 0.52069 67 3PX 0.19278 68 3PY 0.20675 69 3PZ 0.42431 70 4XX 0.00291 71 4YY 0.00873 72 4ZZ -0.02407 73 4XY 0.01388 74 4XZ 0.00487 75 4YZ 0.00320 76 6 C 1S 1.99192 77 2S 0.71386 78 2PX 0.76839 79 2PY 0.75938 80 2PZ 0.54774 81 3S 0.53501 82 3PX 0.17489 83 3PY 0.25384 84 3PZ 0.40367 85 4XX 0.00294 86 4YY 0.00870 87 4ZZ -0.02408 88 4XY 0.01393 89 4XZ 0.00530 90 4YZ 0.00308 91 7 H 1S 0.53399 92 2S 0.33349 93 8 H 1S 0.53294 94 2S 0.33229 95 9 H 1S 0.53299 96 2S 0.33086 97 10 H 1S 0.53265 98 2S 0.32945 99 11 H 1S 0.52683 100 2S 0.30788 101 12 C 1S 1.99202 102 2S 0.72810 103 2PX 0.74213 104 2PY 0.70483 105 2PZ 0.52049 106 3S 0.29495 107 3PX 0.14685 108 3PY 0.00385 109 3PZ 0.27723 110 4XX 0.00789 111 4YY 0.01728 112 4ZZ -0.02693 113 4XY 0.03362 114 4XZ 0.00942 115 4YZ 0.02215 116 13 O 1S 1.99241 117 2S 0.90103 118 2PX 1.06858 119 2PY 0.93920 120 2PZ 0.86854 121 3S 1.04959 122 3PX 0.62696 123 3PY 0.49419 124 3PZ 0.56797 125 4XX -0.01202 126 4YY -0.00366 127 4ZZ -0.01020 128 4XY 0.00763 129 4XZ 0.00257 130 4YZ 0.00752 131 14 N 1S 1.99159 132 2S 0.77105 133 2PX 0.79766 134 2PY 0.82997 135 2PZ 0.93934 136 3S 0.84564 137 3PX 0.41221 138 3PY 0.45439 139 3PZ 0.68808 140 4XX 0.01885 141 4YY 0.00471 142 4ZZ -0.01710 143 4XY 0.00599 144 4XZ 0.00283 145 4YZ 0.00632 146 15 H 1S 0.49963 147 2S 0.16051 148 16 H 1S 0.50503 149 2S 0.16380 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.973881 0.499298 -0.016164 -0.036005 -0.021006 0.508133 2 C 0.499298 5.032061 0.521846 -0.036053 -0.041951 -0.067952 3 C -0.016164 0.521846 4.860545 0.550422 -0.026206 -0.041609 4 C -0.036005 -0.036053 0.550422 4.852006 0.537209 -0.029679 5 C -0.021006 -0.041951 -0.026206 0.537209 4.911740 0.487503 6 C 0.508133 -0.067952 -0.041609 -0.029679 0.487503 4.997239 7 H -0.043030 0.346932 -0.040766 0.004665 0.000329 0.006167 8 H 0.003611 -0.039688 0.358556 -0.042254 0.004549 0.000763 9 H 0.000633 0.004919 -0.042824 0.360094 -0.042618 0.004393 10 H 0.003614 0.000799 0.004565 -0.043617 0.360238 -0.039386 11 H -0.043364 0.006140 0.000306 0.004321 -0.043381 0.356481 12 C 0.288964 -0.040501 0.003849 0.000157 0.007115 -0.031812 13 O -0.095629 0.003059 -0.000056 -0.000016 0.000952 0.001776 14 N -0.110303 -0.009514 0.000086 -0.000004 -0.000123 0.007436 15 H 0.007830 -0.000051 0.000007 0.000000 0.000002 -0.000209 16 H 0.000631 0.004828 -0.000018 0.000002 -0.000018 -0.000689 7 8 9 10 11 12 1 C -0.043030 0.003611 0.000633 0.003614 -0.043364 0.288964 2 C 0.346932 -0.039688 0.004919 0.000799 0.006140 -0.040501 3 C -0.040766 0.358556 -0.042824 0.004565 0.000306 0.003849 4 C 0.004665 -0.042254 0.360094 -0.043617 0.004321 0.000157 5 C 0.000329 0.004549 -0.042618 0.360238 -0.043381 0.007115 6 C 0.006167 0.000763 0.004393 -0.039386 0.356481 -0.031812 7 H 0.600736 -0.005476 -0.000177 0.000017 -0.000152 -0.010941 8 H -0.005476 0.590932 -0.005486 -0.000177 0.000016 -0.000115 9 H -0.000177 -0.005486 0.590493 -0.005435 -0.000154 0.000007 10 H 0.000017 -0.000177 -0.005435 0.586438 -0.004818 -0.000139 11 H -0.000152 0.000016 -0.000154 -0.004818 0.553097 -0.008931 12 C -0.010941 -0.000115 0.000007 -0.000139 -0.008931 4.418068 13 O -0.000042 0.000000 0.000000 0.000001 0.014616 0.606469 14 N 0.007968 0.000004 0.000000 0.000001 0.000608 0.257653 15 H -0.000127 0.000000 0.000000 0.000000 -0.000026 -0.005781 16 H 0.001372 -0.000007 0.000000 0.000000 -0.000053 -0.010165 13 14 15 16 1 C -0.095629 -0.110303 0.007830 0.000631 2 C 0.003059 -0.009514 -0.000051 0.004828 3 C -0.000056 0.000086 0.000007 -0.000018 4 C -0.000016 -0.000004 0.000000 0.000002 5 C 0.000952 -0.000123 0.000002 -0.000018 6 C 0.001776 0.007436 -0.000209 -0.000689 7 H -0.000042 0.007968 -0.000127 0.001372 8 H 0.000000 0.000004 0.000000 -0.000007 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000001 0.000001 0.000000 0.000000 11 H 0.014616 0.000608 -0.000026 -0.000053 12 C 0.606469 0.257653 -0.005781 -0.010165 13 O 8.063173 -0.105712 0.008191 0.003509 14 N -0.105712 7.130894 0.285646 0.286896 15 H 0.008191 0.285646 0.385405 -0.020752 16 H 0.003509 0.286896 -0.020752 0.403300 Mulliken atomic charges: 1 1 C 0.078904 2 C -0.184174 3 C -0.132538 4 C -0.121247 5 C -0.134333 6 C -0.158555 7 H 0.132526 8 H 0.134771 9 H 0.136154 10 H 0.137897 11 H 0.165291 12 C 0.526103 13 O -0.500293 14 N -0.751537 15 H 0.339866 16 H 0.331164 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.078904 2 C -0.051648 3 C 0.002233 4 C 0.014907 5 C 0.003564 6 C 0.006736 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.526103 13 O -0.500293 14 N -0.080507 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.172717 2 C -0.013079 3 C -0.044348 4 C 0.009523 5 C -0.019319 6 C -0.017871 7 H 0.028823 8 H 0.015901 9 H 0.019375 10 H 0.017715 11 H 0.070151 12 C 1.165273 13 O -0.774499 14 N -0.715907 15 H 0.216648 16 H 0.214329 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.172717 2 C 0.015744 3 C -0.028446 4 C 0.028899 5 C -0.001603 6 C 0.052280 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 1.165273 13 O -0.774499 14 N -0.284930 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1199.6373 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3999 Y= 2.8439 Z= 1.4950 Tot= 3.5046 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7937 YY= -48.0429 ZZ= -53.8743 XY= 7.8084 XZ= 3.7501 YZ= 0.4055 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7766 YY= 1.5274 ZZ= -4.3040 XY= 7.8084 XZ= 3.7501 YZ= 0.4055 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.0064 YYY= 5.5556 ZZZ= 0.2872 XYY= -3.4284 XXY= 19.7653 XXZ= 10.1772 XZZ= 9.4527 YZZ= 0.1816 YYZ= 4.6424 XYZ= 3.8836 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -957.4442 YYYY= -367.6623 ZZZZ= -62.0334 XXXY= 56.7735 XXXZ= 27.1424 YYYX= 14.5853 YYYZ= 3.3337 ZZZX= 0.9477 ZZZY= 4.2161 XXYY= -243.0733 XXZZ= -201.6380 YYZZ= -78.9033 XXYZ= 5.3023 YYXZ= 10.7325 ZZXY= 0.8734 N-N= 4.038600897063D+02 E-N=-1.740413550456D+03 KE= 3.971566644205D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.11183 29.02612 2 (A)--O -14.35572 21.95553 3 (A)--O -10.28973 15.88633 4 (A)--O -10.20333 15.87487 5 (A)--O -10.20278 15.88484 6 (A)--O -10.20046 15.87744 7 (A)--O -10.19925 15.88358 8 (A)--O -10.19670 15.87975 9 (A)--O -10.19456 15.88198 10 (A)--O -1.02985 2.49327 11 (A)--O -0.90284 2.07929 12 (A)--O -0.85961 1.51079 13 (A)--O -0.76117 1.63513 14 (A)--O -0.75190 1.60984 15 (A)--O -0.64183 1.62195 16 (A)--O -0.61209 1.46205 17 (A)--O -0.57616 1.62694 18 (A)--O -0.54932 1.24254 19 (A)--O -0.51054 1.24193 20 (A)--O -0.47907 1.51037 21 (A)--O -0.45482 1.44162 22 (A)--O -0.43536 1.51216 23 (A)--O -0.42792 1.22621 24 (A)--O -0.41170 1.69280 25 (A)--O -0.40627 1.77625 26 (A)--O -0.36304 1.13634 27 (A)--O -0.36008 1.51076 28 (A)--O -0.34899 1.43138 29 (A)--O -0.27258 1.96115 30 (A)--O -0.25883 1.23934 31 (A)--O -0.25834 1.35767 32 (A)--O -0.24718 2.10811 33 (A)--V -0.03631 1.56059 34 (A)--V -0.00800 1.34966 35 (A)--V 0.05807 1.69149 36 (A)--V 0.07736 1.28001 37 (A)--V 0.10192 1.06361 38 (A)--V 0.12615 1.08024 39 (A)--V 0.14702 1.03033 40 (A)--V 0.15983 1.16823 41 (A)--V 0.16905 1.75021 42 (A)--V 0.18593 1.17421 43 (A)--V 0.19025 1.31106 44 (A)--V 0.25438 2.24784 45 (A)--V 0.28755 1.81252 46 (A)--V 0.28996 1.64580 47 (A)--V 0.30248 1.61446 48 (A)--V 0.32113 1.83946 49 (A)--V 0.35861 1.80969 50 (A)--V 0.39981 2.11689 51 (A)--V 0.47824 1.83426 52 (A)--V 0.51434 1.98441 53 (A)--V 0.53271 2.50974 54 (A)--V 0.54183 1.93830 55 (A)--V 0.55632 2.07281 56 (A)--V 0.56866 2.15541 57 (A)--V 0.57761 2.20008 58 (A)--V 0.58608 2.09105 59 (A)--V 0.59402 2.11970 60 (A)--V 0.60312 2.12919 61 (A)--V 0.61231 2.06872 62 (A)--V 0.62776 2.09028 63 (A)--V 0.63841 2.17519 64 (A)--V 0.64837 2.35792 65 (A)--V 0.68718 2.40342 66 (A)--V 0.69357 3.03233 67 (A)--V 0.69947 2.43650 68 (A)--V 0.75523 2.45282 69 (A)--V 0.76253 2.28207 70 (A)--V 0.80043 2.30795 71 (A)--V 0.81747 2.83125 72 (A)--V 0.83211 2.75456 73 (A)--V 0.83525 2.65838 74 (A)--V 0.85108 2.50584 75 (A)--V 0.87259 2.97514 76 (A)--V 0.89860 2.73281 77 (A)--V 0.91146 2.82897 78 (A)--V 0.93214 2.51453 79 (A)--V 0.93808 2.72423 80 (A)--V 0.98403 2.60652 81 (A)--V 0.99647 2.75922 82 (A)--V 1.01069 2.58142 83 (A)--V 1.06560 2.94650 84 (A)--V 1.06642 2.17528 85 (A)--V 1.09207 2.51061 86 (A)--V 1.14520 2.56112 87 (A)--V 1.17438 2.43370 88 (A)--V 1.19073 2.55297 89 (A)--V 1.23282 2.56865 90 (A)--V 1.25034 2.47640 91 (A)--V 1.29411 2.52900 92 (A)--V 1.33136 2.60243 93 (A)--V 1.39424 2.59473 94 (A)--V 1.41870 2.57043 95 (A)--V 1.42728 2.60272 96 (A)--V 1.44656 2.59198 97 (A)--V 1.46753 2.68334 98 (A)--V 1.48496 2.68016 99 (A)--V 1.48659 2.67674 100 (A)--V 1.50672 2.69283 101 (A)--V 1.65551 3.00818 102 (A)--V 1.71336 2.94442 103 (A)--V 1.76211 2.90869 104 (A)--V 1.77007 3.06220 105 (A)--V 1.80048 3.21638 106 (A)--V 1.85487 3.08816 107 (A)--V 1.86894 3.26715 108 (A)--V 1.89450 3.17881 109 (A)--V 1.90417 3.12752 110 (A)--V 1.92019 3.25196 111 (A)--V 1.96904 3.48978 112 (A)--V 2.00624 3.45659 113 (A)--V 2.04565 3.59544 114 (A)--V 2.05202 3.49767 115 (A)--V 2.11282 3.36860 116 (A)--V 2.13548 3.48164 117 (A)--V 2.14187 3.41750 118 (A)--V 2.14995 3.55574 119 (A)--V 2.18545 3.49126 120 (A)--V 2.24439 3.71406 121 (A)--V 2.27705 3.58344 122 (A)--V 2.29378 3.58472 123 (A)--V 2.30144 3.56800 124 (A)--V 2.35134 3.77483 125 (A)--V 2.44300 3.93154 126 (A)--V 2.49516 4.00982 127 (A)--V 2.57282 4.17540 128 (A)--V 2.59485 4.22106 129 (A)--V 2.61243 3.97838 130 (A)--V 2.63441 4.24347 131 (A)--V 2.66113 4.14857 132 (A)--V 2.69001 4.20638 133 (A)--V 2.73999 4.53913 134 (A)--V 2.74814 4.52811 135 (A)--V 2.79869 4.37689 136 (A)--V 2.87229 4.72218 137 (A)--V 2.97722 4.99608 138 (A)--V 3.06146 4.78500 139 (A)--V 3.15301 5.08209 140 (A)--V 3.41894 5.27976 141 (A)--V 3.82271 10.06209 142 (A)--V 4.02455 10.14708 143 (A)--V 4.08128 10.21301 144 (A)--V 4.10791 10.19828 145 (A)--V 4.13972 10.33387 146 (A)--V 4.31473 10.30185 147 (A)--V 4.33279 10.44229 148 (A)--V 4.47714 10.69350 149 (A)--V 4.70683 10.45550 Total kinetic energy from orbitals= 3.971566644205D+02 Exact polarizability: 108.387 0.891 88.837 -0.448 -1.374 30.685 Approx polarizability: 164.334 -4.457 159.769 -2.893 -2.188 46.803 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010686 -0.000009883 0.000001424 2 6 0.000000159 -0.000003021 0.000006049 3 6 -0.000011478 0.000005966 0.000003163 4 6 0.000010879 0.000006550 -0.000001204 5 6 0.000000520 -0.000014262 -0.000002977 6 6 -0.000011889 0.000010772 -0.000008103 7 1 -0.000002468 -0.000000252 0.000008864 8 1 0.000000570 0.000000342 0.000009831 9 1 -0.000000350 -0.000001211 -0.000000609 10 1 0.000001170 -0.000001198 -0.000011197 11 1 0.000002036 -0.000002171 -0.000009407 12 6 0.000009710 0.000006449 -0.000009545 13 8 -0.000006503 -0.000006565 -0.000001596 14 7 -0.000003863 0.000005322 0.000001486 15 1 -0.000001992 0.000000278 0.000007464 16 1 0.000002813 0.000002883 0.000006356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014262 RMS 0.000006489 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000011( 1) -0.000010( 17) 0.000001( 33) 2 C 0.000000( 2) -0.000003( 18) 0.000006( 34) 3 C -0.000011( 3) 0.000006( 19) 0.000003( 35) 4 C 0.000011( 4) 0.000007( 20) -0.000001( 36) 5 C 0.000001( 5) -0.000014( 21) -0.000003( 37) 6 C -0.000012( 6) 0.000011( 22) -0.000008( 38) 7 H -0.000002( 7) 0.000000( 23) 0.000009( 39) 8 H 0.000001( 8) 0.000000( 24) 0.000010( 40) 9 H 0.000000( 9) -0.000001( 25) -0.000001( 41) 10 H 0.000001( 10) -0.000001( 26) -0.000011( 42) 11 H 0.000002( 11) -0.000002( 27) -0.000009( 43) 12 C 0.000010( 12) 0.000006( 28) -0.000010( 44) 13 O -0.000007( 13) -0.000007( 29) -0.000002( 45) 14 N -0.000004( 14) 0.000005( 30) 0.000001( 46) 15 H -0.000002( 15) 0.000000( 31) 0.000007( 47) 16 H 0.000003( 16) 0.000003( 32) 0.000006( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000014262 RMS 0.000006489 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. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.8600897063 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 149 RedAO= T NBF= 149 NBsUse= 149 1.00D-06 NBFU= 149 The nuclear repulsion energy is now 403.8600897063 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) = -400.952286413 A.U. after 11 cycles Convg = 0.2900D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 149 NBasis= 149 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 149 NOA= 32 NOB= 32 NVA= 117 NVB= 117 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.81D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 76.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.11545 -14.36064 -10.29297 -10.20160 -10.20087 Alpha occ. eigenvalues -- -10.19603 -10.19531 -10.19286 -10.19221 -1.03363 Alpha occ. eigenvalues -- -0.90739 -0.85689 -0.75876 -0.74885 -0.64144 Alpha occ. eigenvalues -- -0.60927 -0.57683 -0.55119 -0.51063 -0.47777 Alpha occ. eigenvalues -- -0.45221 -0.43401 -0.42496 -0.41423 -0.40804 Alpha occ. eigenvalues -- -0.36091 -0.35718 -0.34604 -0.27710 -0.25815 Alpha occ. eigenvalues -- -0.25574 -0.24864 Alpha virt. eigenvalues -- -0.03547 -0.00494 0.05647 0.07563 0.10501 Alpha virt. eigenvalues -- 0.12098 0.15005 0.16398 0.17133 0.19133 Alpha virt. eigenvalues -- 0.19224 0.25498 0.28804 0.29148 0.30593 Alpha virt. eigenvalues -- 0.32077 0.35980 0.39974 0.47873 0.51619 Alpha virt. eigenvalues -- 0.53531 0.54373 0.55823 0.57059 0.57865 Alpha virt. eigenvalues -- 0.58931 0.59711 0.60718 0.61584 0.62806 Alpha virt. eigenvalues -- 0.64051 0.64912 0.68399 0.69205 0.70050 Alpha virt. eigenvalues -- 0.75343 0.76252 0.79713 0.81839 0.83737 Alpha virt. eigenvalues -- 0.83841 0.85453 0.86774 0.89854 0.91269 Alpha virt. eigenvalues -- 0.93340 0.94182 0.98518 0.99437 1.00865 Alpha virt. eigenvalues -- 1.06339 1.06914 1.09311 1.14651 1.17682 Alpha virt. eigenvalues -- 1.19066 1.23235 1.25181 1.29380 1.32844 Alpha virt. eigenvalues -- 1.39412 1.41900 1.43016 1.44821 1.46753 Alpha virt. eigenvalues -- 1.48760 1.49018 1.50966 1.65407 1.70995 Alpha virt. eigenvalues -- 1.76017 1.77069 1.80241 1.85318 1.86846 Alpha virt. eigenvalues -- 1.89671 1.90213 1.92179 1.97155 2.00595 Alpha virt. eigenvalues -- 2.04719 2.05283 2.11191 2.13826 2.14459 Alpha virt. eigenvalues -- 2.15221 2.18473 2.24203 2.27890 2.29583 Alpha virt. eigenvalues -- 2.30446 2.35049 2.44113 2.49436 2.57390 Alpha virt. eigenvalues -- 2.59649 2.61214 2.63453 2.66220 2.69081 Alpha virt. eigenvalues -- 2.74285 2.75066 2.79986 2.87413 2.97430 Alpha virt. eigenvalues -- 3.05930 3.15331 3.42151 3.81757 4.02229 Alpha virt. eigenvalues -- 4.08492 4.11098 4.14104 4.31695 4.33444 Alpha virt. eigenvalues -- 4.47656 4.70879 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.972225 0.498494 -0.015968 -0.036176 -0.020430 0.508135 2 C 0.498494 5.033737 0.522502 -0.035986 -0.042064 -0.067373 3 C -0.015968 0.522502 4.857791 0.550036 -0.026538 -0.041612 4 C -0.036176 -0.035986 0.550036 4.847423 0.537050 -0.029640 5 C -0.020430 -0.042064 -0.026538 0.537050 4.908408 0.488573 6 C 0.508135 -0.067373 -0.041612 -0.029640 0.488573 4.997128 7 H -0.044546 0.346637 -0.040456 0.004707 0.000311 0.006165 8 H 0.003595 -0.040005 0.359538 -0.040728 0.004494 0.000765 9 H 0.000647 0.004809 -0.041541 0.361589 -0.041288 0.004290 10 H 0.003599 0.000803 0.004507 -0.042076 0.361120 -0.039540 11 H -0.044448 0.006135 0.000295 0.004367 -0.043296 0.356861 12 C 0.292607 -0.041130 0.003912 0.000125 0.007120 -0.032542 13 O -0.096048 0.003088 -0.000055 -0.000016 0.000941 0.001460 14 N -0.109192 -0.009636 0.000076 -0.000002 -0.000125 0.007388 15 H 0.007995 -0.000053 0.000007 0.000000 0.000002 -0.000217 16 H 0.000647 0.004967 -0.000027 0.000002 -0.000018 -0.000677 7 8 9 10 11 12 1 C -0.044546 0.003595 0.000647 0.003599 -0.044448 0.292607 2 C 0.346637 -0.040005 0.004809 0.000803 0.006135 -0.041130 3 C -0.040456 0.359538 -0.041541 0.004507 0.000295 0.003912 4 C 0.004707 -0.040728 0.361589 -0.042076 0.004367 0.000125 5 C 0.000311 0.004494 -0.041288 0.361120 -0.043296 0.007120 6 C 0.006165 0.000765 0.004290 -0.039540 0.356861 -0.032542 7 H 0.606756 -0.005477 -0.000175 0.000017 -0.000155 -0.011156 8 H -0.005477 0.582494 -0.005303 -0.000174 0.000016 -0.000115 9 H -0.000175 -0.005303 0.574170 -0.005249 -0.000152 0.000007 10 H 0.000017 -0.000174 -0.005249 0.577568 -0.004823 -0.000140 11 H -0.000155 0.000016 -0.000152 -0.004823 0.557951 -0.009163 12 C -0.011156 -0.000115 0.000007 -0.000140 -0.009163 4.422042 13 O -0.000043 0.000000 0.000000 0.000001 0.014293 0.606579 14 N 0.007753 0.000004 0.000000 0.000001 0.000603 0.253378 15 H -0.000128 0.000000 0.000000 0.000000 -0.000027 -0.005680 16 H 0.001525 -0.000007 0.000000 0.000000 -0.000052 -0.009691 13 14 15 16 1 C -0.096048 -0.109192 0.007995 0.000647 2 C 0.003088 -0.009636 -0.000053 0.004967 3 C -0.000055 0.000076 0.000007 -0.000027 4 C -0.000016 -0.000002 0.000000 0.000002 5 C 0.000941 -0.000125 0.000002 -0.000018 6 C 0.001460 0.007388 -0.000217 -0.000677 7 H -0.000043 0.007753 -0.000128 0.001525 8 H 0.000000 0.000004 0.000000 -0.000007 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000001 0.000001 0.000000 0.000000 11 H 0.014293 0.000603 -0.000027 -0.000052 12 C 0.606579 0.253378 -0.005680 -0.009691 13 O 8.069489 -0.106069 0.008627 0.003512 14 N -0.106069 7.138116 0.283290 0.286717 15 H 0.008627 0.283290 0.395390 -0.021066 16 H 0.003512 0.286717 -0.021066 0.402526 Mulliken atomic charges: 1 1 C 0.078863 2 C -0.184925 3 C -0.132467 4 C -0.120676 5 C -0.134262 6 C -0.159163 7 H 0.128266 8 H 0.140901 9 H 0.148196 10 H 0.144385 11 H 0.161595 12 C 0.523848 13 O -0.505761 14 N -0.752302 15 H 0.331860 16 H 0.331641 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.078863 2 C -0.056659 3 C 0.008435 4 C 0.027520 5 C 0.010123 6 C 0.002431 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.523848 13 O -0.505761 14 N -0.088801 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.188660 2 C -0.008547 3 C -0.047425 4 C 0.015204 5 C -0.022144 6 C -0.013711 7 H 0.025341 8 H 0.021177 9 H 0.029483 10 H 0.023273 11 H 0.066834 12 C 1.179047 13 O -0.785061 14 N -0.716055 15 H 0.207025 16 H 0.214219 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.188660 2 C 0.016794 3 C -0.026248 4 C 0.044687 5 C 0.001129 6 C 0.053123 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 1.179047 13 O -0.785061 14 N -0.294811 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1199.3591 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9213 Y= 2.8395 Z= 1.4971 Tot= 3.7411 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.4287 YY= -48.0378 ZZ= -53.8701 XY= 7.7690 XZ= 3.7299 YZ= 0.3841 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0169 YY= 1.4077 ZZ= -4.4246 XY= 7.7690 XZ= 3.7299 YZ= 0.3841 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.3311 YYY= 5.5389 ZZZ= 0.2907 XYY= -4.4057 XXY= 19.6097 XXZ= 10.1355 XZZ= 9.1412 YZZ= 0.1756 YYZ= 4.6541 XYZ= 3.8839 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -952.5400 YYYY= -367.3714 ZZZZ= -62.0238 XXXY= 55.9061 XXXZ= 26.7165 YYYX= 14.4873 YYYZ= 3.2624 ZZZX= 0.9129 ZZZY= 4.1829 XXYY= -242.3235 XXZZ= -201.3662 YYZZ= -78.8967 XXYZ= 5.0014 YYXZ= 10.7251 ZZXY= 0.8488 N-N= 4.038600897063D+02 E-N=-1.740449469570D+03 KE= 3.971585754823D+02 Exact polarizability: 108.725 0.906 88.707 -0.422 -1.368 30.687 Approx polarizability: 165.070 -4.452 159.330 -2.866 -2.209 46.800 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000885557 -0.000021176 0.000000134 2 6 -0.000119053 0.000103965 0.000121172 3 6 0.000225240 0.000309433 -0.000031978 4 6 -0.000255769 -0.000067710 0.000016025 5 6 0.000059186 -0.000250369 0.000017992 6 6 0.000000653 -0.000077190 -0.000031777 7 1 -0.000042663 0.000160532 -0.000027178 8 1 -0.000025431 -0.000151607 0.000017747 9 1 0.000199162 -0.000008191 -0.000007259 10 1 -0.000012931 0.000151388 -0.000030586 11 1 -0.000165629 -0.000074803 0.000028152 12 6 -0.003284865 -0.000398592 -0.000206966 13 8 0.001829113 -0.000312995 0.000009343 14 7 0.001367797 0.000859824 0.000012624 15 1 -0.000321322 -0.000109621 0.000146204 16 1 -0.000339045 -0.000112888 -0.000033650 ------------------------------------------------------------------- Cartesian Forces: Max 0.003284865 RMS 0.000622110 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. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.8600897063 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 149 RedAO= T NBF= 149 NBsUse= 149 1.00D-06 NBFU= 149 The nuclear repulsion energy is now 403.8600897063 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) = -400.950204506 A.U. after 10 cycles Convg = 0.8528D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 149 NBasis= 149 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 149 NOA= 32 NOB= 32 NVA= 117 NVB= 117 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.21D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 75.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10822 -14.35082 -10.28647 -10.20539 -10.20499 Alpha occ. eigenvalues -- -10.20444 -10.20318 -10.20069 -10.19683 -1.02607 Alpha occ. eigenvalues -- -0.89836 -0.86236 -0.76363 -0.75501 -0.64249 Alpha occ. eigenvalues -- -0.61497 -0.57567 -0.54763 -0.51033 -0.48033 Alpha occ. eigenvalues -- -0.45756 -0.43669 -0.43100 -0.40925 -0.40446 Alpha occ. eigenvalues -- -0.36514 -0.36260 -0.35186 -0.26831 -0.26146 Alpha occ. eigenvalues -- -0.26004 -0.24441 Alpha virt. eigenvalues -- -0.03735 -0.01110 0.05928 0.07749 0.09977 Alpha virt. eigenvalues -- 0.12963 0.14572 0.15499 0.16697 0.18152 Alpha virt. eigenvalues -- 0.18859 0.25334 0.28661 0.28851 0.29934 Alpha virt. eigenvalues -- 0.32148 0.35768 0.39998 0.47769 0.51209 Alpha virt. eigenvalues -- 0.52999 0.53994 0.55430 0.56676 0.57655 Alpha virt. eigenvalues -- 0.58279 0.59081 0.59867 0.60898 0.62773 Alpha virt. eigenvalues -- 0.63636 0.64717 0.69070 0.69470 0.69919 Alpha virt. eigenvalues -- 0.75595 0.76367 0.80361 0.81621 0.82584 Alpha virt. eigenvalues -- 0.83252 0.84824 0.87764 0.89575 0.91279 Alpha virt. eigenvalues -- 0.93083 0.93471 0.98274 0.99873 1.01273 Alpha virt. eigenvalues -- 1.06359 1.06783 1.09102 1.14388 1.17203 Alpha virt. eigenvalues -- 1.19085 1.23337 1.24879 1.29454 1.33426 Alpha virt. eigenvalues -- 1.39415 1.41787 1.42460 1.44500 1.46784 Alpha virt. eigenvalues -- 1.48240 1.48305 1.50380 1.65690 1.71672 Alpha virt. eigenvalues -- 1.76372 1.76963 1.79848 1.85621 1.86924 Alpha virt. eigenvalues -- 1.89237 1.90628 1.91906 1.96645 2.00636 Alpha virt. eigenvalues -- 2.04338 2.05211 2.11354 2.13264 2.13914 Alpha virt. eigenvalues -- 2.14761 2.18624 2.24683 2.27514 2.29179 Alpha virt. eigenvalues -- 2.29843 2.35220 2.44490 2.49587 2.57155 Alpha virt. eigenvalues -- 2.59286 2.61279 2.63445 2.66011 2.68940 Alpha virt. eigenvalues -- 2.73710 2.74562 2.79754 2.87039 2.98017 Alpha virt. eigenvalues -- 3.06366 3.15273 3.41637 3.82785 4.02672 Alpha virt. eigenvalues -- 4.07754 4.10480 4.13847 4.31233 4.33121 Alpha virt. eigenvalues -- 4.47778 4.70488 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.975950 0.499976 -0.016369 -0.035837 -0.021592 0.507981 2 C 0.499976 5.030668 0.521047 -0.036136 -0.041822 -0.068557 3 C -0.016369 0.521047 4.863549 0.550744 -0.025875 -0.041592 4 C -0.035837 -0.036136 0.550744 4.856952 0.537302 -0.029724 5 C -0.021592 -0.041822 -0.025875 0.537302 4.915307 0.486305 6 C 0.507981 -0.068557 -0.041592 -0.029724 0.486305 4.997625 7 H -0.041550 0.347186 -0.041056 0.004622 0.000346 0.006169 8 H 0.003627 -0.039348 0.357491 -0.043822 0.004605 0.000761 9 H 0.000617 0.005034 -0.044146 0.358321 -0.043991 0.004499 10 H 0.003628 0.000794 0.004625 -0.045199 0.359278 -0.039218 11 H -0.042325 0.006145 0.000317 0.004274 -0.043445 0.356070 12 C 0.285190 -0.039876 0.003783 0.000188 0.007110 -0.031075 13 O -0.095206 0.003030 -0.000057 -0.000016 0.000963 0.002090 14 N -0.111388 -0.009393 0.000095 -0.000005 -0.000121 0.007485 15 H 0.007667 -0.000050 0.000006 0.000000 0.000002 -0.000202 16 H 0.000615 0.004698 -0.000009 0.000002 -0.000018 -0.000702 7 8 9 10 11 12 1 C -0.041550 0.003627 0.000617 0.003628 -0.042325 0.285190 2 C 0.347186 -0.039348 0.005034 0.000794 0.006145 -0.039876 3 C -0.041056 0.357491 -0.044146 0.004625 0.000317 0.003783 4 C 0.004622 -0.043822 0.358321 -0.045199 0.004274 0.000188 5 C 0.000346 0.004605 -0.043991 0.359278 -0.043445 0.007110 6 C 0.006169 0.000761 0.004499 -0.039218 0.356070 -0.031075 7 H 0.594772 -0.005476 -0.000180 0.000017 -0.000150 -0.010731 8 H -0.005476 0.599505 -0.005676 -0.000180 0.000017 -0.000115 9 H -0.000180 -0.005676 0.607355 -0.005629 -0.000156 0.000007 10 H 0.000017 -0.000180 -0.005629 0.595455 -0.004812 -0.000138 11 H -0.000150 0.000017 -0.000156 -0.004812 0.548294 -0.008691 12 C -0.010731 -0.000115 0.000007 -0.000138 -0.008691 4.414638 13 O -0.000041 0.000000 0.000000 0.000001 0.014943 0.606209 14 N 0.008187 0.000005 0.000000 0.000001 0.000614 0.261774 15 H -0.000125 0.000000 0.000000 0.000000 -0.000026 -0.005865 16 H 0.001225 -0.000007 0.000000 0.000000 -0.000054 -0.010644 13 14 15 16 1 C -0.095206 -0.111388 0.007667 0.000615 2 C 0.003030 -0.009393 -0.000050 0.004698 3 C -0.000057 0.000095 0.000006 -0.000009 4 C -0.000016 -0.000005 0.000000 0.000002 5 C 0.000963 -0.000121 0.000002 -0.000018 6 C 0.002090 0.007485 -0.000202 -0.000702 7 H -0.000041 0.008187 -0.000125 0.001225 8 H 0.000000 0.000005 0.000000 -0.000007 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000001 0.000001 0.000000 0.000000 11 H 0.014943 0.000614 -0.000026 -0.000054 12 C 0.606209 0.261774 -0.005865 -0.010644 13 O 8.056992 -0.105369 0.007771 0.003508 14 N -0.105369 7.123975 0.287746 0.287049 15 H 0.007771 0.287746 0.375774 -0.020436 16 H 0.003508 0.287049 -0.020436 0.404094 Mulliken atomic charges: 1 1 C 0.079015 2 C -0.183399 3 C -0.132554 4 C -0.121667 5 C -0.134354 6 C -0.157915 7 H 0.136783 8 H 0.128613 9 H 0.123942 10 H 0.131376 11 H 0.168983 12 C 0.528235 13 O -0.494817 14 N -0.750656 15 H 0.347737 16 H 0.330679 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079015 2 C -0.046616 3 C -0.003941 4 C 0.002275 5 C -0.002979 6 C 0.011068 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.528235 13 O -0.494817 14 N -0.072241 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.156832 2 C -0.017468 3 C -0.041332 4 C 0.004062 5 C -0.016649 6 C -0.021845 7 H 0.032285 8 H 0.010609 9 H 0.009170 10 H 0.012163 11 H 0.073497 12 C 1.151359 13 O -0.764028 14 N -0.715439 15 H 0.226078 16 H 0.214370 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.156832 2 C 0.014816 3 C -0.030723 4 C 0.013231 5 C -0.004486 6 C 0.051653 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 1.151359 13 O -0.764028 14 N -0.274991 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1199.9236 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8799 Y= 2.8481 Z= 1.4928 Tot= 3.3338 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.1678 YY= -48.0490 ZZ= -53.8790 XY= 7.8471 XZ= 3.7700 YZ= 0.4269 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5308 YY= 1.6496 ZZ= -4.1804 XY= 7.8471 XZ= 3.7700 YZ= 0.4269 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.6803 YYY= 5.5718 ZZZ= 0.2835 XYY= -2.4512 XXY= 19.9176 XXZ= 10.2168 XZZ= 9.7628 YZZ= 0.1875 YYZ= 4.6304 XYZ= 3.8827 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -962.5617 YYYY= -367.9648 ZZZZ= -62.0446 XXXY= 57.6252 XXXZ= 27.5611 YYYX= 14.6809 YYYZ= 3.4050 ZZZX= 0.9820 ZZZY= 4.2492 XXYY= -243.8405 XXZZ= -201.9179 YYZZ= -78.9116 XXYZ= 5.6021 YYXZ= 10.7391 ZZXY= 0.8973 N-N= 4.038600897063D+02 E-N=-1.740377040776D+03 KE= 3.971548420126D+02 Exact polarizability: 108.122 0.877 88.970 -0.473 -1.378 30.684 Approx polarizability: 163.752 -4.469 160.225 -2.922 -2.162 46.807 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000835659 0.000014993 -0.000000007 2 6 0.000083280 -0.000073929 -0.000108170 3 6 -0.000183803 -0.000277939 0.000037219 4 6 0.000242922 0.000040401 -0.000014226 5 6 -0.000065136 0.000247349 -0.000029536 6 6 0.000005430 0.000061275 0.000018263 7 1 0.000049990 -0.000148439 0.000042666 8 1 0.000010393 0.000162019 -0.000000046 9 1 -0.000245729 0.000010724 0.000006025 10 1 0.000000520 -0.000164962 0.000010238 11 1 0.000171033 0.000066063 -0.000046873 12 6 0.003225316 0.000386231 0.000198786 13 8 -0.001794523 0.000288980 -0.000022589 14 7 -0.001365489 -0.000833278 -0.000016280 15 1 0.000364372 0.000111004 -0.000126908 16 1 0.000337082 0.000109510 0.000051439 ------------------------------------------------------------------- Cartesian Forces: Max 0.003225316 RMS 0.000610448 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. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.8600897063 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 149 RedAO= T NBF= 149 NBsUse= 149 1.00D-06 NBFU= 149 The nuclear repulsion energy is now 403.8600897063 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) = -400.949096216 A.U. after 10 cycles Convg = 0.7054D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 149 NBasis= 149 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 149 NOA= 32 NOB= 32 NVA= 117 NVB= 117 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.07D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 75.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.11149 -14.35729 -10.28970 -10.20450 -10.20308 Alpha occ. eigenvalues -- -10.20095 -10.20036 -10.19551 -10.19346 -1.02953 Alpha occ. eigenvalues -- -0.90412 -0.85982 -0.76136 -0.75205 -0.64226 Alpha occ. eigenvalues -- -0.61226 -0.57699 -0.55052 -0.51138 -0.47908 Alpha occ. eigenvalues -- -0.45515 -0.43559 -0.42803 -0.41146 -0.40591 Alpha occ. eigenvalues -- -0.36323 -0.35996 -0.34886 -0.27323 -0.25896 Alpha occ. eigenvalues -- -0.25832 -0.24674 Alpha virt. eigenvalues -- -0.03639 -0.00820 0.05707 0.07487 0.10073 Alpha virt. eigenvalues -- 0.12411 0.14620 0.15956 0.16911 0.18371 Alpha virt. eigenvalues -- 0.19271 0.25422 0.28673 0.29003 0.30304 Alpha virt. eigenvalues -- 0.32090 0.35884 0.39901 0.47793 0.51416 Alpha virt. eigenvalues -- 0.53265 0.54161 0.55611 0.56855 0.57734 Alpha virt. eigenvalues -- 0.58543 0.59389 0.60220 0.61279 0.62810 Alpha virt. eigenvalues -- 0.63829 0.64782 0.68572 0.69355 0.69908 Alpha virt. eigenvalues -- 0.75450 0.76202 0.80180 0.81491 0.83172 Alpha virt. eigenvalues -- 0.83719 0.85110 0.87140 0.89769 0.90960 Alpha virt. eigenvalues -- 0.93174 0.93850 0.98344 0.99588 1.01163 Alpha virt. eigenvalues -- 1.06653 1.06661 1.09212 1.14503 1.17508 Alpha virt. eigenvalues -- 1.19012 1.23165 1.25064 1.29416 1.33102 Alpha virt. eigenvalues -- 1.39428 1.41827 1.42706 1.44639 1.46749 Alpha virt. eigenvalues -- 1.48490 1.48644 1.50663 1.65517 1.71292 Alpha virt. eigenvalues -- 1.76252 1.77004 1.80044 1.85504 1.86929 Alpha virt. eigenvalues -- 1.89443 1.90426 1.92001 1.96895 2.00624 Alpha virt. eigenvalues -- 2.04594 2.05190 2.11233 2.13542 2.14171 Alpha virt. eigenvalues -- 2.14966 2.18469 2.24351 2.27685 2.29349 Alpha virt. eigenvalues -- 2.30132 2.35091 2.44261 2.49495 2.57260 Alpha virt. eigenvalues -- 2.59447 2.61238 2.63388 2.66106 2.69002 Alpha virt. eigenvalues -- 2.73988 2.74796 2.79865 2.87221 2.97831 Alpha virt. eigenvalues -- 3.06148 3.15289 3.41885 3.82092 4.02495 Alpha virt. eigenvalues -- 4.08083 4.10797 4.13998 4.31473 4.33288 Alpha virt. eigenvalues -- 4.47711 4.70675 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.974637 0.498758 -0.016055 -0.036003 -0.020913 0.508525 2 C 0.498758 5.035624 0.521863 -0.035797 -0.041898 -0.067701 3 C -0.016055 0.521863 4.864704 0.550100 -0.026180 -0.041668 4 C -0.036003 -0.035797 0.550100 4.852335 0.537216 -0.029874 5 C -0.020913 -0.041898 -0.026180 0.537216 4.907778 0.487705 6 C 0.508525 -0.067701 -0.041668 -0.029874 0.487705 4.993539 7 H -0.043276 0.345115 -0.042409 0.004762 0.000293 0.006306 8 H 0.003728 -0.041296 0.357150 -0.042943 0.004641 0.000742 9 H 0.000633 0.004926 -0.043874 0.360053 -0.041613 0.004389 10 H 0.003511 0.000817 0.004478 -0.042979 0.361341 -0.037816 11 H -0.043031 0.005989 0.000342 0.004228 -0.041834 0.357665 12 C 0.288513 -0.040586 0.003868 0.000150 0.007136 -0.032010 13 O -0.095307 0.003051 -0.000055 -0.000016 0.000946 0.001807 14 N -0.111383 -0.009648 0.000085 -0.000003 -0.000125 0.007420 15 H 0.007835 -0.000055 0.000007 0.000000 0.000002 -0.000207 16 H 0.001013 0.004809 -0.000029 0.000002 -0.000019 -0.000696 7 8 9 10 11 12 1 C -0.043276 0.003728 0.000633 0.003511 -0.043031 0.288513 2 C 0.345115 -0.041296 0.004926 0.000817 0.005989 -0.040586 3 C -0.042409 0.357150 -0.043874 0.004478 0.000342 0.003868 4 C 0.004762 -0.042943 0.360053 -0.042979 0.004228 0.000150 5 C 0.000293 0.004641 -0.041613 0.361341 -0.041834 0.007136 6 C 0.006306 0.000742 0.004389 -0.037816 0.357665 -0.032010 7 H 0.613617 -0.005696 -0.000179 0.000017 -0.000152 -0.011226 8 H -0.005696 0.604696 -0.005600 -0.000177 0.000017 -0.000116 9 H -0.000179 -0.005600 0.590814 -0.005330 -0.000152 0.000007 10 H 0.000017 -0.000177 -0.005330 0.573387 -0.004636 -0.000136 11 H -0.000152 0.000017 -0.000152 -0.004636 0.541179 -0.008681 12 C -0.011226 -0.000116 0.000007 -0.000136 -0.008681 4.422420 13 O -0.000044 0.000000 0.000000 0.000001 0.014146 0.607400 14 N 0.008170 0.000004 0.000000 0.000001 0.000601 0.252045 15 H -0.000135 0.000000 0.000000 0.000000 -0.000026 -0.005248 16 H 0.001402 -0.000007 0.000000 0.000000 -0.000052 -0.010198 13 14 15 16 1 C -0.095307 -0.111383 0.007835 0.001013 2 C 0.003051 -0.009648 -0.000055 0.004809 3 C -0.000055 0.000085 0.000007 -0.000029 4 C -0.000016 -0.000003 0.000000 0.000002 5 C 0.000946 -0.000125 0.000002 -0.000019 6 C 0.001807 0.007420 -0.000207 -0.000696 7 H -0.000044 0.008170 -0.000135 0.001402 8 H 0.000000 0.000004 0.000000 -0.000007 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000001 0.000001 0.000000 0.000000 11 H 0.014146 0.000601 -0.000026 -0.000052 12 C 0.607400 0.252045 -0.005248 -0.010198 13 O 8.054557 -0.105580 0.008351 0.003548 14 N -0.105580 7.142613 0.284920 0.285280 15 H 0.008351 0.284920 0.386262 -0.020949 16 H 0.003548 0.285280 -0.020949 0.409417 Mulliken atomic charges: 1 1 C 0.078816 2 C -0.183973 3 C -0.132326 4 C -0.121231 5 C -0.134476 6 C -0.158126 7 H 0.123437 8 H 0.124858 9 H 0.135926 10 H 0.147521 11 H 0.174396 12 C 0.526662 13 O -0.492805 14 N -0.754401 15 H 0.339244 16 H 0.326479 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.078816 2 C -0.060536 3 C -0.007468 4 C 0.014695 5 C 0.013044 6 C 0.016270 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.526662 13 O -0.492805 14 N -0.088678 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.171874 2 C -0.014331 3 C -0.046055 4 C 0.009439 5 C -0.017346 6 C -0.016800 7 H 0.022538 8 H 0.007803 9 H 0.019193 10 H 0.025665 11 H 0.076223 12 C 1.162174 13 O -0.764753 14 N -0.716122 15 H 0.214964 16 H 0.209281 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.171874 2 C 0.008207 3 C -0.038252 4 C 0.028632 5 C 0.008319 6 C 0.059424 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 1.162174 13 O -0.764753 14 N -0.291877 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1199.6862 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4038 Y= 2.4171 Z= 1.5016 Tot= 3.1730 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8098 YY= -48.0801 ZZ= -53.8866 XY= 7.9614 XZ= 3.6754 YZ= 0.3988 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7824 YY= 1.5120 ZZ= -4.2944 XY= 7.9614 XZ= 3.6754 YZ= 0.3988 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.8947 YYY= 3.3800 ZZZ= 0.3026 XYY= -3.4733 XXY= 18.0600 XXZ= 10.1542 XZZ= 9.4291 YZZ= -0.0839 YYZ= 4.7115 XYZ= 3.8678 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -957.9303 YYYY= -368.0198 ZZZZ= -62.0693 XXXY= 57.8321 XXXZ= 26.6180 YYYX= 15.9181 YYYZ= 3.3018 ZZZX= 0.8106 ZZZY= 4.1925 XXYY= -243.2604 XXZZ= -201.6950 YYZZ= -78.9696 XXYZ= 5.2528 YYXZ= 10.4069 ZZXY= 0.9633 N-N= 4.038600897063D+02 E-N=-1.740395968309D+03 KE= 3.971571990878D+02 Exact polarizability: 108.403 0.761 88.861 -0.443 -1.353 30.709 Approx polarizability: 164.378 -4.761 159.869 -2.917 -2.131 46.842 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014560 0.000114458 0.000015024 2 6 -0.000186997 -0.000026015 0.000083204 3 6 0.000238553 -0.000154529 0.000046374 4 6 0.000016786 0.000009906 0.000019567 5 6 -0.000320836 -0.000152831 0.000034982 6 6 0.000236479 -0.000052842 -0.000021933 7 1 0.000179965 0.000092959 -0.000024276 8 1 -0.000134675 0.000151399 -0.000034748 9 1 -0.000009136 -0.000122459 -0.000008786 10 1 0.000136093 0.000099455 -0.000049128 11 1 -0.000110599 -0.000034726 -0.000016545 12 6 -0.000227110 -0.002668932 -0.000469380 13 8 -0.000553569 0.001773651 0.000274940 14 7 0.000855230 0.001733176 -0.000294498 15 1 -0.000042307 -0.000349391 0.000177131 16 1 -0.000092437 -0.000413279 0.000268070 ------------------------------------------------------------------- Cartesian Forces: Max 0.002668932 RMS 0.000570481 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. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.8600897063 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 149 RedAO= T NBF= 149 NBsUse= 149 1.00D-06 NBFU= 149 The nuclear repulsion energy is now 403.8600897063 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) = -400.953324871 A.U. after 10 cycles Convg = 0.6692D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 149 NBasis= 149 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 149 NOA= 32 NOB= 32 NVA= 117 NVB= 117 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.50D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 75.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.11219 -14.35418 -10.28976 -10.20293 -10.20176 Alpha occ. eigenvalues -- -10.20031 -10.19792 -10.19784 -10.19567 -1.03019 Alpha occ. eigenvalues -- -0.90158 -0.85945 -0.76101 -0.75178 -0.64142 Alpha occ. eigenvalues -- -0.61195 -0.57536 -0.54817 -0.50973 -0.47910 Alpha occ. eigenvalues -- -0.45455 -0.43519 -0.42780 -0.41204 -0.40655 Alpha occ. eigenvalues -- -0.36289 -0.36017 -0.34904 -0.27197 -0.25869 Alpha occ. eigenvalues -- -0.25837 -0.24761 Alpha virt. eigenvalues -- -0.03624 -0.00784 0.05883 0.07977 0.10254 Alpha virt. eigenvalues -- 0.12821 0.14780 0.16026 0.16908 0.18355 Alpha virt. eigenvalues -- 0.19274 0.25452 0.28815 0.29005 0.30197 Alpha virt. eigenvalues -- 0.32140 0.35840 0.40062 0.47853 0.51444 Alpha virt. eigenvalues -- 0.53273 0.54202 0.55649 0.56874 0.57784 Alpha virt. eigenvalues -- 0.58644 0.59412 0.60412 0.61203 0.62745 Alpha virt. eigenvalues -- 0.63852 0.64889 0.68848 0.69367 0.70000 Alpha virt. eigenvalues -- 0.75588 0.76315 0.79899 0.81955 0.83194 Alpha virt. eigenvalues -- 0.83387 0.85121 0.87383 0.89951 0.91358 Alpha virt. eigenvalues -- 0.93208 0.93803 0.98456 0.99711 1.00984 Alpha virt. eigenvalues -- 1.06460 1.06624 1.09204 1.14536 1.17359 Alpha virt. eigenvalues -- 1.19143 1.23399 1.25001 1.29408 1.33170 Alpha virt. eigenvalues -- 1.39419 1.41912 1.42747 1.44673 1.46756 Alpha virt. eigenvalues -- 1.48494 1.48680 1.50683 1.65582 1.71379 Alpha virt. eigenvalues -- 1.76167 1.77010 1.80049 1.85470 1.86858 Alpha virt. eigenvalues -- 1.89453 1.90407 1.92036 1.96915 2.00622 Alpha virt. eigenvalues -- 2.04534 2.05214 2.11330 2.13551 2.14201 Alpha virt. eigenvalues -- 2.15023 2.18620 2.24525 2.27724 2.29406 Alpha virt. eigenvalues -- 2.30155 2.35176 2.44339 2.49535 2.57300 Alpha virt. eigenvalues -- 2.59522 2.61246 2.63495 2.66120 2.68999 Alpha virt. eigenvalues -- 2.74008 2.74830 2.79871 2.87236 2.97612 Alpha virt. eigenvalues -- 3.06142 3.15311 3.41902 3.82448 4.02413 Alpha virt. eigenvalues -- 4.08162 4.10789 4.13945 4.31471 4.33268 Alpha virt. eigenvalues -- 4.47717 4.70689 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.973260 0.499728 -0.016263 -0.036005 -0.021093 0.507630 2 C 0.499728 5.028785 0.521804 -0.036302 -0.042021 -0.068204 3 C -0.016263 0.521804 4.856648 0.550650 -0.026229 -0.041566 4 C -0.036005 -0.036302 0.550650 4.851849 0.537105 -0.029479 5 C -0.021093 -0.042021 -0.026229 0.537105 4.915956 0.487274 6 C 0.507630 -0.068204 -0.041566 -0.029479 0.487274 5.001239 7 H -0.042769 0.348578 -0.039177 0.004571 0.000363 0.006033 8 H 0.003498 -0.038131 0.359773 -0.041571 0.004459 0.000784 9 H 0.000634 0.004913 -0.041774 0.360136 -0.043621 0.004396 10 H 0.003721 0.000780 0.004654 -0.044258 0.358958 -0.041009 11 H -0.043681 0.006297 0.000268 0.004417 -0.044980 0.355124 12 C 0.289403 -0.040421 0.003833 0.000163 0.007095 -0.031617 13 O -0.095943 0.003067 -0.000058 -0.000015 0.000958 0.001736 14 N -0.109225 -0.009381 0.000087 -0.000004 -0.000121 0.007451 15 H 0.007826 -0.000047 0.000007 0.000000 0.000002 -0.000211 16 H 0.000260 0.004845 -0.000008 0.000001 -0.000017 -0.000683 7 8 9 10 11 12 1 C -0.042769 0.003498 0.000634 0.003721 -0.043681 0.289403 2 C 0.348578 -0.038131 0.004913 0.000780 0.006297 -0.040421 3 C -0.039177 0.359773 -0.041774 0.004654 0.000268 0.003833 4 C 0.004571 -0.041571 0.360136 -0.044258 0.004417 0.000163 5 C 0.000363 0.004459 -0.043621 0.358958 -0.044980 0.007095 6 C 0.006033 0.000784 0.004396 -0.041009 0.355124 -0.031617 7 H 0.588181 -0.005266 -0.000175 0.000017 -0.000152 -0.010668 8 H -0.005266 0.577539 -0.005375 -0.000177 0.000016 -0.000114 9 H -0.000175 -0.005375 0.590161 -0.005543 -0.000155 0.000007 10 H 0.000017 -0.000177 -0.005543 0.599842 -0.005007 -0.000141 11 H -0.000152 0.000016 -0.000155 -0.005007 0.565346 -0.009198 12 C -0.010668 -0.000114 0.000007 -0.000141 -0.009198 4.413984 13 O -0.000040 0.000000 0.000000 0.000001 0.015097 0.605445 14 N 0.007768 0.000004 0.000000 0.000001 0.000615 0.263152 15 H -0.000119 0.000000 0.000000 0.000000 -0.000027 -0.006307 16 H 0.001343 -0.000006 0.000000 0.000000 -0.000053 -0.010122 13 14 15 16 1 C -0.095943 -0.109225 0.007826 0.000260 2 C 0.003067 -0.009381 -0.000047 0.004845 3 C -0.000058 0.000087 0.000007 -0.000008 4 C -0.000015 -0.000004 0.000000 0.000001 5 C 0.000958 -0.000121 0.000002 -0.000017 6 C 0.001736 0.007451 -0.000211 -0.000683 7 H -0.000040 0.007768 -0.000119 0.001343 8 H 0.000000 0.000004 0.000000 -0.000006 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000001 0.000001 0.000000 0.000000 11 H 0.015097 0.000615 -0.000027 -0.000053 12 C 0.605445 0.263152 -0.006307 -0.010122 13 O 8.071841 -0.105838 0.008033 0.003472 14 N -0.105838 7.119348 0.286351 0.288392 15 H 0.008033 0.286351 0.384547 -0.020550 16 H 0.003472 0.288392 -0.020550 0.397318 Mulliken atomic charges: 1 1 C 0.079021 2 C -0.184289 3 C -0.132650 4 C -0.121257 5 C -0.134088 6 C -0.158898 7 H 0.141513 8 H 0.144567 9 H 0.136396 10 H 0.128161 11 H 0.156073 12 C 0.525506 13 O -0.507756 14 N -0.748601 15 H 0.340495 16 H 0.335807 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079021 2 C -0.042776 3 C 0.011917 4 C 0.015139 5 C -0.005927 6 C -0.002825 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.525506 13 O -0.507756 14 N -0.072298 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.173455 2 C -0.011817 3 C -0.042518 4 C 0.009569 5 C -0.021254 6 C -0.018926 7 H 0.035019 8 H 0.023921 9 H 0.019581 10 H 0.009711 11 H 0.064037 12 C 1.168187 13 O -0.784211 14 N -0.715445 15 H 0.218331 16 H 0.219268 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.173455 2 C 0.023202 3 C -0.018597 4 C 0.029150 5 C -0.011543 6 C 0.045112 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 1.168187 13 O -0.784211 14 N -0.277845 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1199.5931 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3953 Y= 3.2705 Z= 1.4884 Tot= 3.8546 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7775 YY= -48.0111 ZZ= -53.8626 XY= 7.6554 XZ= 3.8246 YZ= 0.4125 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7729 YY= 1.5393 ZZ= -4.3122 XY= 7.6554 XZ= 3.8246 YZ= 0.4125 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.1271 YYY= 7.7297 ZZZ= 0.2715 XYY= -3.3773 XXY= 21.4707 XXZ= 10.1999 XZZ= 9.4766 YZZ= 0.4466 YYZ= 4.5727 XYZ= 3.8983 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -956.9625 YYYY= -367.3674 ZZZZ= -61.9993 XXXY= 55.7156 XXXZ= 27.6659 YYYX= 13.2509 YYYZ= 3.3690 ZZZX= 1.0844 ZZZY= 4.2400 XXYY= -242.9104 XXZZ= -201.5835 YYZZ= -78.8419 XXYZ= 5.3533 YYXZ= 11.0566 ZZXY= 0.7829 N-N= 4.038600897063D+02 E-N=-1.740430527122D+03 KE= 3.971561173525D+02 Exact polarizability: 108.374 1.023 88.821 -0.453 -1.394 30.662 Approx polarizability: 164.298 -4.149 159.693 -2.869 -2.243 46.765 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038307 -0.000122900 -0.000016733 2 6 0.000186089 0.000033234 -0.000069527 3 6 -0.000222786 0.000166853 -0.000036584 4 6 -0.000022928 -0.000034802 -0.000017605 5 6 0.000293436 0.000167493 -0.000049118 6 6 -0.000198319 0.000056537 0.000008243 7 1 -0.000172929 -0.000062079 0.000037555 8 1 0.000121154 -0.000120822 0.000052146 9 1 0.000006541 0.000124348 0.000007017 10 1 -0.000146706 -0.000131547 0.000028970 11 1 0.000115995 0.000005881 -0.000001134 12 6 0.000222869 0.002653514 0.000459713 13 8 0.000560484 -0.001786673 -0.000285549 14 7 -0.000838766 -0.001731163 0.000289880 15 1 0.000045866 0.000356280 -0.000161857 16 1 0.000088309 0.000425847 -0.000245419 ------------------------------------------------------------------- Cartesian Forces: Max 0.002653514 RMS 0.000568486 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. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.8600897063 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 149 RedAO= T NBF= 149 NBsUse= 149 1.00D-06 NBFU= 149 The nuclear repulsion energy is now 403.8600897063 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) = -400.949995221 A.U. after 9 cycles Convg = 0.7447D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 149 NBasis= 149 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 149 NOA= 32 NOB= 32 NVA= 117 NVB= 117 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 8.45D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 75.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.11178 -14.35636 -10.28977 -10.20325 -10.20272 Alpha occ. eigenvalues -- -10.20050 -10.19913 -10.19688 -10.19471 -1.02982 Alpha occ. eigenvalues -- -0.90341 -0.85964 -0.76122 -0.75191 -0.64199 Alpha occ. eigenvalues -- -0.61211 -0.57646 -0.54977 -0.51086 -0.47916 Alpha occ. eigenvalues -- -0.45480 -0.43538 -0.42792 -0.41157 -0.40634 Alpha occ. eigenvalues -- -0.36304 -0.36014 -0.34900 -0.27267 -0.25888 Alpha occ. eigenvalues -- -0.25834 -0.24707 Alpha virt. eigenvalues -- -0.03634 -0.00805 0.05759 0.07674 0.10138 Alpha virt. eigenvalues -- 0.12519 0.14661 0.15971 0.16891 0.18574 Alpha virt. eigenvalues -- 0.19027 0.25431 0.28746 0.28994 0.30242 Alpha virt. eigenvalues -- 0.32108 0.35851 0.39978 0.47846 0.51379 Alpha virt. eigenvalues -- 0.53263 0.54198 0.55587 0.56886 0.57774 Alpha virt. eigenvalues -- 0.58604 0.59386 0.60313 0.61220 0.62788 Alpha virt. eigenvalues -- 0.63814 0.64845 0.68662 0.69345 0.69943 Alpha virt. eigenvalues -- 0.75511 0.76227 0.80078 0.81768 0.83199 Alpha virt. eigenvalues -- 0.83508 0.85113 0.87186 0.89806 0.91082 Alpha virt. eigenvalues -- 0.93204 0.93790 0.98413 0.99617 1.01078 Alpha virt. eigenvalues -- 1.06605 1.06646 1.09208 1.14517 1.17434 Alpha virt. eigenvalues -- 1.19071 1.23313 1.25034 1.29405 1.33132 Alpha virt. eigenvalues -- 1.39405 1.41850 1.42726 1.44657 1.46728 Alpha virt. eigenvalues -- 1.48510 1.48666 1.50674 1.65539 1.71312 Alpha virt. eigenvalues -- 1.76225 1.77005 1.80050 1.85486 1.86889 Alpha virt. eigenvalues -- 1.89446 1.90419 1.92019 1.96904 2.00624 Alpha virt. eigenvalues -- 2.04559 2.05202 2.11269 2.13546 2.14186 Alpha virt. eigenvalues -- 2.14993 2.18514 2.24410 2.27695 2.29372 Alpha virt. eigenvalues -- 2.30143 2.35130 2.44281 2.49503 2.57272 Alpha virt. eigenvalues -- 2.59481 2.61241 2.63429 2.66109 2.68999 Alpha virt. eigenvalues -- 2.73998 2.74814 2.79865 2.87224 2.97748 Alpha virt. eigenvalues -- 3.06141 3.15299 3.41892 3.82212 4.02464 Alpha virt. eigenvalues -- 4.08130 4.10789 4.13974 4.31473 4.33279 Alpha virt. eigenvalues -- 4.47711 4.70680 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.974316 0.499877 -0.016324 -0.035957 -0.020961 0.507644 2 C 0.499877 5.031353 0.521848 -0.036090 -0.042031 -0.067851 3 C -0.016324 0.521848 4.860194 0.550506 -0.026192 -0.041535 4 C -0.035957 -0.036090 0.550506 4.852051 0.537174 -0.029647 5 C -0.020961 -0.042031 -0.026192 0.537174 4.912285 0.487362 6 C 0.507644 -0.067851 -0.041535 -0.029647 0.487362 4.998070 7 H -0.042606 0.347023 -0.040511 0.004632 0.000333 0.006151 8 H 0.003596 -0.039483 0.358696 -0.042184 0.004536 0.000767 9 H 0.000629 0.004926 -0.042749 0.360073 -0.042747 0.004398 10 H 0.003627 0.000794 0.004578 -0.043720 0.360104 -0.039542 11 H -0.043497 0.006157 0.000301 0.004333 -0.043517 0.356394 12 C 0.288434 -0.040495 0.003834 0.000156 0.007138 -0.031728 13 O -0.095583 0.003049 -0.000056 -0.000016 0.000953 0.001752 14 N -0.110327 -0.009602 0.000082 -0.000004 -0.000122 0.007442 15 H 0.007856 -0.000046 0.000007 0.000000 0.000002 -0.000212 16 H 0.000610 0.004987 -0.000028 0.000002 -0.000018 -0.000708 7 8 9 10 11 12 1 C -0.042606 0.003596 0.000629 0.003627 -0.043497 0.288434 2 C 0.347023 -0.039483 0.004926 0.000794 0.006157 -0.040495 3 C -0.040511 0.358696 -0.042749 0.004578 0.000301 0.003834 4 C 0.004632 -0.042184 0.360073 -0.043720 0.004333 0.000156 5 C 0.000333 0.004536 -0.042747 0.360104 -0.043517 0.007138 6 C 0.006151 0.000767 0.004398 -0.039542 0.356394 -0.031728 7 H 0.597885 -0.005433 -0.000177 0.000017 -0.000152 -0.010926 8 H -0.005433 0.589363 -0.005476 -0.000177 0.000016 -0.000115 9 H -0.000177 -0.005476 0.590737 -0.005449 -0.000154 0.000007 10 H 0.000017 -0.000177 -0.005449 0.587962 -0.004841 -0.000139 11 H -0.000152 0.000016 -0.000154 -0.004841 0.554282 -0.008917 12 C -0.010926 -0.000115 0.000007 -0.000139 -0.008917 4.419896 13 O -0.000043 0.000000 0.000000 0.000001 0.014646 0.606318 14 N 0.007871 0.000004 0.000000 0.000001 0.000610 0.256051 15 H -0.000125 0.000000 0.000000 0.000000 -0.000026 -0.005380 16 H 0.001371 -0.000007 0.000000 0.000000 -0.000054 -0.010034 13 14 15 16 1 C -0.095583 -0.110327 0.007856 0.000610 2 C 0.003049 -0.009602 -0.000046 0.004987 3 C -0.000056 0.000082 0.000007 -0.000028 4 C -0.000016 -0.000004 0.000000 0.000002 5 C 0.000953 -0.000122 0.000002 -0.000018 6 C 0.001752 0.007442 -0.000212 -0.000708 7 H -0.000043 0.007871 -0.000125 0.001371 8 H 0.000000 0.000004 0.000000 -0.000007 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000001 0.000001 0.000000 0.000000 11 H 0.014646 0.000610 -0.000026 -0.000054 12 C 0.606318 0.256051 -0.005380 -0.010034 13 O 8.060977 -0.105594 0.008240 0.003562 14 N -0.105594 7.131608 0.285174 0.285855 15 H 0.008240 0.285174 0.386617 -0.021040 16 H 0.003562 0.285855 -0.021040 0.408077 Mulliken atomic charges: 1 1 C 0.078666 2 C -0.184417 3 C -0.132652 4 C -0.121310 5 C -0.134298 6 C -0.158757 7 H 0.134691 8 H 0.135896 9 H 0.135982 10 H 0.136783 11 H 0.164420 12 C 0.525897 13 O -0.498207 14 N -0.749052 15 H 0.338932 16 H 0.327425 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.078666 2 C -0.049726 3 C 0.003244 4 C 0.014672 5 C 0.002485 6 C 0.005663 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.525897 13 O -0.498207 14 N -0.082694 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.172483 2 C -0.013345 3 C -0.044161 4 C 0.009493 5 C -0.019525 6 C -0.018159 7 H 0.030061 8 H 0.016808 9 H 0.019224 10 H 0.016812 11 H 0.069582 12 C 1.164280 13 O -0.772003 14 N -0.713096 15 H 0.215403 16 H 0.211109 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.172483 2 C 0.016716 3 C -0.027353 4 C 0.028717 5 C -0.002712 6 C 0.051422 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 1.164280 13 O -0.772003 14 N -0.286583 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1199.6595 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3977 Y= 2.8504 Z= 1.3476 Tot= 3.4488 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8100 YY= -48.0503 ZZ= -53.8802 XY= 7.7286 XZ= 3.7680 YZ= 0.3922 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7701 YY= 1.5299 ZZ= -4.3001 XY= 7.7286 XZ= 3.7680 YZ= 0.3922 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.9997 YYY= 5.6305 ZZZ= 0.0953 XYY= -3.4550 XXY= 19.7322 XXZ= 9.6188 XZZ= 9.4450 YZZ= 0.1887 YYZ= 4.3888 XYZ= 3.8629 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -957.8366 YYYY= -367.7085 ZZZZ= -62.0535 XXXY= 56.2140 XXXZ= 27.2557 YYYX= 14.2060 YYYZ= 3.2519 ZZZX= 0.9604 ZZZY= 4.1869 XXYY= -243.1385 XXZZ= -201.6905 YYZZ= -78.9288 XXYZ= 5.2434 YYXZ= 10.7579 ZZXY= 0.7403 N-N= 4.038600897063D+02 E-N=-1.740406520138D+03 KE= 3.971570321148D+02 Exact polarizability: 108.412 0.896 88.857 -0.447 -1.350 30.700 Approx polarizability: 164.368 -4.489 159.829 -2.907 -2.134 46.833 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030457 0.000026091 -0.000000279 2 6 0.000045691 0.000062164 0.000208856 3 6 -0.000022172 0.000045125 0.000210336 4 6 0.000009866 0.000010182 0.000174185 5 6 0.000028682 0.000046574 0.000202726 6 6 0.000010738 0.000023791 0.000153005 7 1 -0.000019560 -0.000030555 -0.000187217 8 1 0.000009266 -0.000037826 -0.000199310 9 1 -0.000009663 -0.000010054 -0.000209635 10 1 -0.000017369 -0.000041202 -0.000219632 11 1 0.000008976 -0.000029821 -0.000218124 12 6 -0.000121498 -0.000550322 -0.000696465 13 8 -0.000088944 0.000296162 0.000792565 14 7 0.000249452 0.000019574 0.000959513 15 1 0.000027082 0.000088903 -0.000524223 16 1 -0.000080087 0.000081215 -0.000446301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000959513 RMS 0.000267028 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. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.8600897063 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 149 RedAO= T NBF= 149 NBsUse= 149 1.00D-06 NBFU= 149 The nuclear repulsion energy is now 403.8600897063 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) = -400.952218202 A.U. after 9 cycles Convg = 0.7249D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 149 NBasis= 149 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 149 NOA= 32 NOB= 32 NVA= 117 NVB= 117 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.48D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 75.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.11189 -14.35510 -10.28970 -10.20344 -10.20282 Alpha occ. eigenvalues -- -10.20044 -10.19938 -10.19653 -10.19441 -1.02988 Alpha occ. eigenvalues -- -0.90228 -0.85959 -0.76113 -0.75190 -0.64168 Alpha occ. eigenvalues -- -0.61208 -0.57586 -0.54888 -0.51021 -0.47900 Alpha occ. eigenvalues -- -0.45485 -0.43534 -0.42793 -0.41185 -0.40620 Alpha occ. eigenvalues -- -0.36305 -0.36001 -0.34898 -0.27249 -0.25879 Alpha occ. eigenvalues -- -0.25835 -0.24728 Alpha virt. eigenvalues -- -0.03629 -0.00796 0.05850 0.07795 0.10250 Alpha virt. eigenvalues -- 0.12706 0.14745 0.15996 0.16919 0.18607 Alpha virt. eigenvalues -- 0.19030 0.25445 0.28763 0.28998 0.30255 Alpha virt. eigenvalues -- 0.32118 0.35871 0.39984 0.47801 0.51478 Alpha virt. eigenvalues -- 0.53278 0.54169 0.55678 0.56844 0.57749 Alpha virt. eigenvalues -- 0.58612 0.59399 0.60312 0.61253 0.62767 Alpha virt. eigenvalues -- 0.63872 0.64831 0.68770 0.69368 0.69956 Alpha virt. eigenvalues -- 0.75534 0.76278 0.80008 0.81724 0.83222 Alpha virt. eigenvalues -- 0.83542 0.85104 0.87333 0.89911 0.91213 Alpha virt. eigenvalues -- 0.93225 0.93826 0.98394 0.99677 1.01060 Alpha virt. eigenvalues -- 1.06511 1.06643 1.09206 1.14524 1.17444 Alpha virt. eigenvalues -- 1.19075 1.23251 1.25033 1.29418 1.33140 Alpha virt. eigenvalues -- 1.39442 1.41890 1.42730 1.44655 1.46777 Alpha virt. eigenvalues -- 1.48482 1.48653 1.50670 1.65562 1.71361 Alpha virt. eigenvalues -- 1.76198 1.77010 1.80046 1.85488 1.86899 Alpha virt. eigenvalues -- 1.89453 1.90415 1.92018 1.96904 2.00623 Alpha virt. eigenvalues -- 2.04571 2.05202 2.11296 2.13550 2.14188 Alpha virt. eigenvalues -- 2.14997 2.18576 2.24468 2.27714 2.29384 Alpha virt. eigenvalues -- 2.30146 2.35138 2.44320 2.49528 2.57292 Alpha virt. eigenvalues -- 2.59488 2.61246 2.63454 2.66117 2.69002 Alpha virt. eigenvalues -- 2.73999 2.74814 2.79872 2.87233 2.97696 Alpha virt. eigenvalues -- 3.06150 3.15302 3.41896 3.82330 4.02446 Alpha virt. eigenvalues -- 4.08126 4.10792 4.13970 4.31473 4.33278 Alpha virt. eigenvalues -- 4.47717 4.70685 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.973562 0.498666 -0.016001 -0.036055 -0.021047 0.508584 2 C 0.498666 5.032875 0.521809 -0.036016 -0.041874 -0.068063 3 C -0.016001 0.521809 4.860963 0.550314 -0.026220 -0.041688 4 C -0.036055 -0.036016 0.550314 4.852014 0.537221 -0.029709 5 C -0.021047 -0.041874 -0.026220 0.537221 4.911256 0.487612 6 C 0.508584 -0.068063 -0.041688 -0.029709 0.487612 4.996500 7 H -0.043458 0.346837 -0.041024 0.004698 0.000324 0.006184 8 H 0.003627 -0.039897 0.358416 -0.042328 0.004562 0.000759 9 H 0.000637 0.004913 -0.042901 0.360117 -0.042492 0.004388 10 H 0.003601 0.000804 0.004552 -0.043516 0.360373 -0.039234 11 H -0.043233 0.006124 0.000311 0.004310 -0.043248 0.356571 12 C 0.289437 -0.040502 0.003864 0.000158 0.007092 -0.031895 13 O -0.095662 0.003071 -0.000056 -0.000016 0.000951 0.001797 14 N -0.110270 -0.009429 0.000089 -0.000004 -0.000123 0.007430 15 H 0.007804 -0.000057 0.000007 0.000000 0.000002 -0.000207 16 H 0.000650 0.004672 -0.000008 0.000002 -0.000018 -0.000672 7 8 9 10 11 12 1 C -0.043458 0.003627 0.000637 0.003601 -0.043233 0.289437 2 C 0.346837 -0.039897 0.004913 0.000804 0.006124 -0.040502 3 C -0.041024 0.358416 -0.042901 0.004552 0.000311 0.003864 4 C 0.004698 -0.042328 0.360117 -0.043516 0.004310 0.000158 5 C 0.000324 0.004562 -0.042492 0.360373 -0.043248 0.007092 6 C 0.006184 0.000759 0.004388 -0.039234 0.356571 -0.031895 7 H 0.603598 -0.005520 -0.000178 0.000017 -0.000153 -0.010957 8 H -0.005520 0.592504 -0.005495 -0.000177 0.000016 -0.000115 9 H -0.000178 -0.005495 0.590245 -0.005420 -0.000153 0.000007 10 H 0.000017 -0.000177 -0.005420 0.584916 -0.004795 -0.000139 11 H -0.000153 0.000016 -0.000153 -0.004795 0.551913 -0.008944 12 C -0.010957 -0.000115 0.000007 -0.000139 -0.008944 4.416488 13 O -0.000041 0.000000 0.000000 0.000001 0.014586 0.606500 14 N 0.008066 0.000004 0.000000 0.000001 0.000606 0.259198 15 H -0.000129 0.000000 0.000000 0.000000 -0.000026 -0.006180 16 H 0.001372 -0.000006 0.000000 0.000000 -0.000052 -0.010291 13 14 15 16 1 C -0.095662 -0.110270 0.007804 0.000650 2 C 0.003071 -0.009429 -0.000057 0.004672 3 C -0.000056 0.000089 0.000007 -0.000008 4 C -0.000016 -0.000004 0.000000 0.000002 5 C 0.000951 -0.000123 0.000002 -0.000018 6 C 0.001797 0.007430 -0.000207 -0.000672 7 H -0.000041 0.008066 -0.000129 0.001372 8 H 0.000000 0.000004 0.000000 -0.000006 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000001 0.000001 0.000000 0.000000 11 H 0.014586 0.000606 -0.000026 -0.000052 12 C 0.606500 0.259198 -0.006180 -0.010291 13 O 8.065453 -0.105820 0.008142 0.003458 14 N -0.105820 7.130253 0.286112 0.287886 15 H 0.008142 0.286112 0.384195 -0.020465 16 H 0.003458 0.287886 -0.020465 0.398591 Mulliken atomic charges: 1 1 C 0.079157 2 C -0.183934 3 C -0.132428 4 C -0.121190 5 C -0.134372 6 C -0.158360 7 H 0.130364 8 H 0.133649 9 H 0.136332 10 H 0.139015 11 H 0.166165 12 C 0.526280 13 O -0.502364 14 N -0.754000 15 H 0.340802 16 H 0.334881 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079157 2 C -0.053570 3 C 0.001222 4 C 0.015143 5 C 0.004643 6 C 0.007806 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.526280 13 O -0.502364 14 N -0.078316 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.172899 2 C -0.012815 3 C -0.044545 4 C 0.009577 5 C -0.019192 6 C -0.017587 7 H 0.027555 8 H 0.015006 9 H 0.019539 10 H 0.018649 11 H 0.070737 12 C 1.166256 13 O -0.777026 14 N -0.718633 15 H 0.217889 16 H 0.217488 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.172899 2 C 0.014740 3 C -0.029538 4 C 0.029116 5 C -0.000543 6 C 0.053150 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 1.166256 13 O -0.777026 14 N -0.283256 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1199.6156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4020 Y= 2.8372 Z= 1.6424 Tot= 3.5655 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7771 YY= -48.0357 ZZ= -53.8688 XY= 7.8879 XZ= 3.7321 YZ= 0.4188 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7835 YY= 1.5248 ZZ= -4.3083 XY= 7.8879 XZ= 3.7321 YZ= 0.4188 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.0131 YYY= 5.4799 ZZZ= 0.4788 XYY= -3.4022 XXY= 19.7979 XXZ= 10.7353 XZZ= 9.4603 YZZ= 0.1743 YYZ= 4.8957 XYZ= 3.9041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -957.0494 YYYY= -367.6179 ZZZZ= -62.0149 XXXY= 57.3320 XXXZ= 27.0283 YYYX= 14.9630 YYYZ= 3.4146 ZZZX= 0.9347 ZZZY= 4.2451 XXYY= -243.0084 XXZZ= -201.5876 YYZZ= -78.8790 XXYZ= 5.3609 YYXZ= 10.7063 ZZXY= 1.0060 N-N= 4.038600897063D+02 E-N=-1.740420429941D+03 KE= 3.971562492375D+02 Exact polarizability: 108.361 0.885 88.816 -0.449 -1.397 30.670 Approx polarizability: 164.302 -4.426 159.711 -2.879 -2.241 46.773 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001606 -0.000033885 -0.000000178 2 6 -0.000052534 -0.000057031 -0.000200240 3 6 0.000042622 -0.000030374 -0.000204931 4 6 -0.000010157 -0.000035532 -0.000171779 5 6 -0.000052433 -0.000034441 -0.000212587 6 6 0.000022610 -0.000017459 -0.000163481 7 1 0.000020287 0.000039511 0.000201589 8 1 -0.000013211 0.000041266 0.000217325 9 1 0.000006666 0.000011701 0.000208070 10 1 0.000016835 0.000035231 0.000198813 11 1 -0.000010934 0.000023947 0.000200106 12 6 0.000124312 0.000525436 0.000683358 13 8 0.000087181 -0.000280771 -0.000805450 14 7 -0.000234356 -0.000020605 -0.000959343 15 1 -0.000026184 -0.000083078 0.000540525 16 1 0.000077688 -0.000083915 0.000468203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000959343 RMS 0.000266847 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= 6.8662136457D-04 Isotropic polarizability= 75.97 Bohr**3. 1 2 3 1 0.108399D+03 2 0.891318D+00 0.888382D+02 3 -0.448230D+00 -0.137326D+01 0.306851D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 9.4626458095D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 11 D= 3.5459112565D-03 Max difference in off-diagonal hyperpolarizabilities= 3.0760188261D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.159474D+03 K= 2 block: 1 2 1 0.775872D+01 2 -0.693984D+02 0.106547D+02 K= 3 block: 1 2 3 1 0.134671D+02 2 0.278065D+01 0.109066D+02 3 0.548100D+00 0.125137D+02 0.783554D+01 Full mass-weighted force constant matrix: Low frequencies --- -9.7140 -6.3393 -0.0007 -0.0005 0.0007 6.0137 Low frequencies --- 69.2163 154.7225 217.9247 Diagonal vibrational polarizability: 15.6300188 24.7360578 49.8570735 Diagonal vibrational hyperpolarizability: -48.3400219 124.6673603 426.9148615 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 -- 69.1894 154.7220 217.9238 Red. masses -- 4.8979 4.3537 4.7045 Frc consts -- 0.0138 0.0614 0.1316 IR Inten -- 6.2299 2.6697 6.1005 Raman Activ -- 1.8809 3.5930 0.1897 Depolar (P) -- 0.7409 0.7489 0.7018 Depolar (U) -- 0.8512 0.8564 0.8248 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 0.03 0.27 0.00 0.20 -0.08 2 6 -0.02 0.03 0.16 -0.01 0.02 0.21 -0.12 0.13 -0.07 3 6 -0.02 0.01 0.16 -0.01 -0.02 -0.07 -0.14 -0.04 -0.02 4 6 -0.01 -0.02 -0.01 -0.01 -0.05 -0.25 0.00 -0.12 0.04 5 6 0.00 -0.02 -0.18 0.01 -0.02 -0.04 0.13 -0.05 0.03 6 6 0.00 0.00 -0.15 0.01 0.02 0.22 0.12 0.13 -0.05 7 1 -0.04 0.06 0.28 -0.01 0.04 0.29 -0.23 0.21 -0.05 8 1 -0.02 0.02 0.29 -0.02 -0.04 -0.18 -0.26 -0.11 -0.01 9 1 -0.01 -0.03 -0.03 -0.01 -0.08 -0.52 0.00 -0.23 0.10 10 1 0.01 -0.04 -0.32 0.01 -0.03 -0.13 0.25 -0.11 0.08 11 1 0.02 0.00 -0.25 0.02 0.03 0.29 0.25 0.20 -0.07 12 6 0.00 0.00 0.03 0.00 0.02 0.03 -0.01 0.04 -0.01 13 8 -0.02 -0.07 0.30 -0.09 0.01 -0.15 -0.21 -0.08 0.03 14 7 0.04 0.05 -0.31 0.09 -0.01 -0.11 0.22 -0.14 0.09 15 1 0.04 0.03 -0.28 0.12 -0.04 -0.37 0.18 -0.32 0.18 16 1 0.09 0.20 -0.48 0.24 0.00 0.00 0.30 0.05 -0.10 4 5 6 A A A Frequencies -- 375.7964 411.0099 418.3509 Red. masses -- 5.8383 2.3571 2.9634 Frc consts -- 0.4858 0.2346 0.3056 IR Inten -- 0.8368 37.6857 0.9976 Raman Activ -- 3.3423 1.3208 0.2055 Depolar (P) -- 0.3262 0.5034 0.7384 Depolar (U) -- 0.4919 0.6697 0.8495 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.02 0.03 -0.12 0.00 0.00 -0.06 2 6 0.13 0.07 0.00 -0.03 0.04 0.03 0.00 0.03 0.23 3 6 0.16 0.05 0.03 -0.03 0.02 0.12 0.00 -0.01 -0.16 4 6 0.25 -0.02 -0.02 -0.02 -0.01 -0.13 0.01 0.00 -0.05 5 6 0.19 -0.05 -0.02 0.02 0.03 0.01 0.02 0.03 0.23 6 6 0.15 -0.03 0.03 0.02 0.07 0.12 0.01 -0.01 -0.18 7 1 0.19 0.03 -0.06 -0.10 0.08 0.04 -0.01 0.09 0.51 8 1 0.09 0.01 0.05 -0.04 0.03 0.26 0.00 -0.03 -0.34 9 1 0.25 -0.03 -0.05 -0.03 -0.06 -0.27 0.01 -0.02 -0.11 10 1 0.14 -0.03 -0.05 0.05 0.01 0.04 0.02 0.06 0.49 11 1 0.27 0.04 0.04 0.03 0.08 0.28 0.01 -0.02 -0.36 12 6 -0.16 -0.02 -0.02 0.04 -0.06 -0.10 0.00 -0.02 -0.04 13 8 -0.29 -0.09 0.00 0.09 -0.06 0.00 0.02 -0.02 0.01 14 7 -0.30 0.06 -0.02 -0.08 -0.07 0.06 -0.04 -0.01 0.00 15 1 -0.29 0.23 0.06 -0.07 0.20 0.17 -0.06 0.03 0.14 16 1 -0.45 -0.15 0.16 -0.35 0.24 -0.61 -0.13 0.02 -0.12 7 8 9 A A A Frequencies -- 433.5228 506.7082 565.5561 Red. masses -- 1.4340 3.2609 1.2943 Frc consts -- 0.1588 0.4933 0.2439 IR Inten -- 160.9787 2.1786 43.2077 Raman Activ -- 3.2765 1.7558 4.3165 Depolar (P) -- 0.3875 0.4419 0.7451 Depolar (U) -- 0.5586 0.6129 0.8539 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.10 0.04 0.11 0.14 0.02 0.00 0.08 2 6 0.01 -0.02 -0.01 -0.06 0.10 0.00 0.00 -0.02 0.02 3 6 0.01 0.00 -0.06 -0.09 0.00 -0.07 0.00 -0.02 -0.04 4 6 0.01 0.01 0.07 -0.05 -0.01 0.10 -0.02 0.01 0.05 5 6 0.00 0.00 -0.03 0.04 0.04 -0.06 -0.01 0.01 -0.04 6 6 0.00 -0.01 -0.05 0.04 0.14 -0.02 0.00 0.00 0.02 7 1 -0.01 -0.02 -0.08 -0.14 0.13 -0.12 -0.02 -0.02 -0.07 8 1 0.02 -0.01 -0.14 -0.14 -0.04 -0.22 0.02 -0.02 -0.14 9 1 0.01 0.03 0.15 -0.05 -0.08 0.15 -0.02 0.02 0.06 10 1 0.00 0.00 -0.09 0.13 -0.03 -0.20 -0.01 -0.01 -0.15 11 1 0.00 -0.02 -0.14 0.07 0.14 -0.16 -0.03 -0.02 -0.06 12 6 0.00 0.00 0.06 0.08 -0.16 0.04 0.03 0.01 -0.05 13 8 -0.02 0.01 -0.04 0.14 -0.12 -0.02 -0.02 -0.02 -0.02 14 7 -0.02 -0.05 0.07 -0.13 -0.03 -0.05 0.03 0.04 -0.05 15 1 0.06 0.29 -0.33 -0.08 0.23 -0.23 -0.10 -0.11 0.88 16 1 -0.08 0.45 -0.69 -0.25 -0.44 0.44 -0.26 0.01 -0.23 10 11 12 A A A Frequencies -- 619.1570 633.2755 705.1954 Red. masses -- 3.9143 6.2862 2.9984 Frc consts -- 0.8841 1.4853 0.8785 IR Inten -- 30.9730 1.1987 2.2229 Raman Activ -- 1.6634 4.6703 0.3822 Depolar (P) -- 0.7260 0.7499 0.3873 Depolar (U) -- 0.8413 0.8571 0.5583 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.02 0.05 -0.01 0.14 -0.02 -0.01 0.02 0.15 2 6 -0.04 0.13 0.02 0.23 0.22 -0.02 -0.01 0.01 -0.15 3 6 -0.02 0.12 -0.05 0.24 -0.23 0.02 -0.01 0.04 0.19 4 6 0.16 0.01 0.05 0.01 -0.14 0.02 0.01 -0.02 -0.14 5 6 0.04 -0.08 -0.03 -0.25 -0.24 0.03 0.01 0.01 0.19 6 6 0.02 -0.08 0.05 -0.23 0.21 -0.01 0.00 -0.01 -0.14 7 1 0.07 0.05 -0.04 0.09 0.30 -0.04 -0.01 -0.04 -0.48 8 1 -0.16 0.04 -0.14 0.08 -0.32 0.01 -0.04 0.01 0.04 9 1 0.16 -0.05 0.04 0.02 0.27 -0.04 0.00 -0.08 -0.53 10 1 -0.07 -0.02 -0.15 -0.11 -0.32 0.01 0.00 0.00 0.04 11 1 0.16 -0.01 -0.04 -0.08 0.30 -0.04 0.02 -0.03 -0.49 12 6 -0.18 -0.03 -0.03 -0.03 -0.01 0.00 0.00 -0.04 0.12 13 8 0.17 0.15 0.03 0.03 0.03 0.00 0.02 0.01 -0.04 14 7 -0.04 -0.20 -0.05 -0.01 -0.01 -0.01 0.01 0.00 -0.04 15 1 -0.14 -0.70 0.19 -0.03 -0.06 0.07 -0.03 -0.05 0.22 16 1 0.20 0.04 -0.19 0.00 0.06 -0.10 -0.05 0.00 -0.08 13 14 15 A A A Frequencies -- 729.2908 765.3302 815.0900 Red. masses -- 1.6473 4.4155 2.8636 Frc consts -- 0.5162 1.5238 1.1209 IR Inten -- 92.5875 4.5561 2.2064 Raman Activ -- 1.4824 8.6737 0.3024 Depolar (P) -- 0.6965 0.1449 0.1215 Depolar (U) -- 0.8211 0.2532 0.2167 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.12 0.00 0.01 0.00 0.03 0.23 2 6 0.01 -0.02 0.05 0.07 -0.17 0.00 0.00 -0.02 -0.06 3 6 0.01 -0.01 0.04 0.08 -0.20 0.03 0.01 -0.01 -0.02 4 6 -0.01 0.01 0.06 -0.19 0.00 -0.01 0.00 -0.01 -0.11 5 6 -0.01 0.01 0.03 0.11 0.20 -0.02 -0.01 -0.01 0.00 6 6 0.00 0.00 0.03 0.08 0.17 -0.03 -0.01 -0.01 -0.05 7 1 0.01 -0.09 -0.35 -0.05 -0.10 0.00 0.01 -0.01 0.02 8 1 0.02 -0.06 -0.48 0.33 -0.07 0.03 0.03 0.06 0.54 9 1 -0.02 -0.03 -0.46 -0.19 -0.01 0.00 0.01 0.08 0.54 10 1 -0.02 -0.04 -0.44 0.35 0.06 0.01 -0.01 0.04 0.44 11 1 -0.01 -0.04 -0.31 -0.03 0.12 -0.01 0.00 -0.01 -0.10 12 6 0.00 0.05 -0.19 -0.16 0.02 0.04 0.00 0.07 -0.27 13 8 -0.01 0.00 0.06 0.00 0.13 0.02 0.01 -0.01 0.08 14 7 0.00 -0.01 0.06 -0.11 -0.14 -0.04 -0.01 -0.03 0.06 15 1 0.04 0.03 -0.22 -0.17 -0.58 0.01 0.01 0.02 -0.11 16 1 0.04 -0.03 0.11 0.17 0.03 -0.06 -0.05 -0.08 0.08 16 17 18 A A A Frequencies -- 867.5955 946.2620 980.6204 Red. masses -- 1.2465 1.4075 1.3449 Frc consts -- 0.5528 0.7425 0.7620 IR Inten -- 0.6203 1.3705 0.6168 Raman Activ -- 5.4775 2.5223 0.2120 Depolar (P) -- 0.6707 0.5791 0.2187 Depolar (U) -- 0.8029 0.7335 0.3589 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.01 0.07 0.00 0.00 0.02 2 6 0.00 -0.02 -0.08 -0.01 -0.02 -0.11 0.01 0.02 0.06 3 6 0.00 -0.01 -0.07 0.00 0.00 0.04 -0.01 -0.01 -0.10 4 6 0.00 0.01 0.02 0.01 0.01 0.10 0.00 0.00 0.06 5 6 0.00 0.01 0.08 0.00 0.00 -0.04 0.00 0.01 0.05 6 6 0.00 0.01 0.07 -0.01 -0.01 -0.07 0.00 -0.01 -0.10 7 1 -0.01 0.08 0.51 -0.03 0.11 0.63 0.02 -0.06 -0.39 8 1 0.02 0.06 0.46 0.00 -0.03 -0.21 -0.01 0.06 0.58 9 1 0.00 0.00 -0.09 0.00 -0.05 -0.55 -0.01 -0.05 -0.35 10 1 -0.02 -0.05 -0.55 -0.01 0.03 0.20 0.01 -0.03 -0.24 11 1 0.01 -0.03 -0.43 -0.02 0.03 0.40 -0.03 0.02 0.54 12 6 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 0.00 -0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 7 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 19 20 21 A A A Frequencies -- 1006.9567 1019.3459 1055.1667 Red. masses -- 1.2819 5.9652 2.4319 Frc consts -- 0.7658 3.6519 1.5953 IR Inten -- 0.3305 0.6362 4.8654 Raman Activ -- 0.7118 22.0308 12.3980 Depolar (P) -- 0.3398 0.1051 0.1125 Depolar (U) -- 0.5072 0.1902 0.2022 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.02 0.00 0.01 0.06 0.00 0.00 2 6 0.01 0.01 0.02 0.19 0.34 -0.06 0.05 -0.06 0.00 3 6 0.00 0.00 -0.05 0.03 -0.06 0.02 -0.03 0.20 -0.02 4 6 -0.02 0.01 0.08 -0.36 0.01 -0.01 -0.15 0.01 0.00 5 6 0.00 -0.01 -0.10 0.02 0.06 0.01 -0.05 -0.21 0.03 6 6 0.01 0.00 0.07 0.17 -0.35 0.02 0.06 0.05 -0.02 7 1 0.02 -0.03 -0.18 0.10 0.42 0.07 0.30 -0.20 0.07 8 1 0.02 0.05 0.34 -0.02 -0.08 -0.09 0.32 0.40 -0.07 9 1 -0.03 -0.05 -0.47 -0.37 0.03 0.09 -0.17 0.04 0.00 10 1 0.02 0.05 0.59 -0.03 0.07 -0.10 0.25 -0.41 0.00 11 1 0.04 -0.03 -0.49 0.15 -0.38 0.10 0.39 0.23 0.04 12 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.01 0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 14 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 15 1 0.00 0.00 0.00 0.00 0.04 0.00 -0.02 -0.04 0.00 16 1 0.01 0.01 0.00 -0.01 0.01 -0.02 -0.02 -0.02 -0.02 22 23 24 A A A Frequencies -- 1094.4323 1122.1341 1149.3474 Red. masses -- 1.8355 1.6831 2.4577 Frc consts -- 1.2954 1.2487 1.9129 IR Inten -- 11.0388 1.6383 3.4123 Raman Activ -- 6.1413 1.2729 14.3113 Depolar (P) -- 0.1763 0.2601 0.1663 Depolar (U) -- 0.2998 0.4128 0.2852 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 -0.02 0.06 -0.04 -0.01 0.30 0.00 0.00 2 6 -0.06 -0.03 0.01 0.09 0.03 -0.01 0.00 0.03 0.00 3 6 0.03 -0.05 0.00 -0.06 0.06 0.00 -0.07 0.05 -0.01 4 6 0.02 0.06 -0.01 0.00 -0.07 0.01 0.04 0.01 0.00 5 6 -0.05 -0.03 0.01 0.03 0.02 -0.01 -0.08 -0.07 0.01 6 6 0.06 -0.05 0.00 -0.08 0.02 0.01 0.03 -0.04 0.01 7 1 -0.31 0.10 -0.05 0.32 -0.08 0.04 -0.37 0.25 -0.07 8 1 0.12 0.00 0.01 -0.25 -0.03 -0.01 -0.24 -0.04 0.02 9 1 0.03 0.35 -0.04 -0.01 -0.45 0.05 0.04 0.11 -0.02 10 1 -0.26 0.09 -0.01 0.19 -0.06 0.02 -0.28 0.05 0.02 11 1 0.23 0.04 -0.01 -0.49 -0.21 -0.03 -0.30 -0.24 -0.02 12 6 0.05 0.06 0.04 0.03 0.04 0.01 0.05 0.04 0.01 13 8 -0.03 0.10 0.02 -0.04 0.08 0.02 -0.03 0.00 0.00 14 7 0.02 -0.14 -0.05 0.02 -0.09 -0.03 -0.11 -0.01 0.00 15 1 0.07 0.33 -0.01 0.05 0.23 0.00 -0.16 -0.51 -0.06 16 1 -0.47 -0.47 0.01 -0.31 -0.28 -0.03 0.23 0.18 0.00 25 26 27 A A A Frequencies -- 1194.0025 1212.5316 1347.3174 Red. masses -- 1.1053 1.1505 2.0186 Frc consts -- 0.9284 0.9966 2.1589 IR Inten -- 0.0895 5.0046 9.6318 Raman Activ -- 6.7558 5.1736 0.9767 Depolar (P) -- 0.7499 0.6534 0.2932 Depolar (U) -- 0.8571 0.7904 0.4534 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.03 0.23 -0.02 2 6 0.00 -0.01 0.00 -0.06 0.03 0.00 0.01 -0.04 0.00 3 6 -0.03 -0.02 0.00 0.06 0.02 0.00 -0.08 -0.08 0.01 4 6 0.00 0.07 -0.01 0.00 -0.01 0.00 0.00 0.04 0.00 5 6 0.05 -0.03 0.00 0.04 -0.02 0.00 0.09 -0.07 0.00 6 6 -0.01 -0.01 0.00 -0.04 -0.02 0.01 -0.02 -0.05 0.01 7 1 0.10 -0.06 0.01 -0.44 0.24 -0.06 0.47 -0.31 0.05 8 1 -0.36 -0.20 0.02 0.52 0.27 -0.03 0.39 0.17 -0.03 9 1 0.01 0.68 -0.07 0.00 -0.05 0.01 0.00 0.10 -0.01 10 1 0.47 -0.28 0.02 0.35 -0.21 0.02 -0.35 0.19 -0.01 11 1 -0.19 -0.11 0.00 -0.40 -0.23 0.00 -0.39 -0.25 0.02 12 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.05 0.02 0.02 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.01 14 7 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 -0.01 -0.01 15 1 0.00 0.01 0.00 0.01 0.03 -0.01 -0.05 -0.11 0.00 16 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.05 0.04 -0.01 28 29 30 A A A Frequencies -- 1366.2284 1377.5621 1494.8152 Red. masses -- 2.5292 3.9801 2.2223 Frc consts -- 2.7815 4.4501 2.9257 IR Inten -- 16.5019 216.1466 8.8212 Raman Activ -- 2.0486 27.5039 1.9123 Depolar (P) -- 0.4540 0.2376 0.3962 Depolar (U) -- 0.6245 0.3839 0.5676 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.01 -0.16 -0.07 0.00 0.01 0.16 -0.01 2 6 0.16 -0.08 0.01 -0.09 0.05 0.00 -0.08 -0.07 0.01 3 6 -0.09 -0.05 0.01 0.10 0.00 0.00 0.15 0.00 0.00 4 6 0.01 0.18 -0.02 0.00 -0.06 0.01 0.00 0.13 -0.01 5 6 0.10 -0.04 0.00 -0.04 0.08 -0.01 -0.14 -0.01 0.00 6 6 -0.19 -0.08 0.01 -0.01 -0.01 0.00 0.09 -0.06 0.00 7 1 -0.46 0.29 -0.05 0.21 -0.12 0.01 0.07 -0.17 0.02 8 1 -0.12 -0.06 0.00 0.05 -0.03 0.01 -0.36 -0.29 0.04 9 1 0.00 -0.41 0.05 0.01 -0.04 0.00 -0.02 -0.64 0.07 10 1 0.23 -0.11 0.01 0.32 -0.13 0.00 0.29 -0.28 0.02 11 1 0.46 0.29 -0.02 0.13 0.07 0.00 -0.11 -0.19 0.01 12 6 0.05 0.04 0.01 0.36 0.20 0.05 -0.03 -0.01 0.01 13 8 0.00 -0.01 0.00 -0.04 -0.04 -0.01 0.02 -0.02 0.00 14 7 -0.02 0.00 0.00 -0.14 -0.06 -0.01 0.00 0.00 0.00 15 1 -0.03 -0.14 -0.04 -0.20 -0.68 -0.14 0.00 0.06 0.03 16 1 0.00 0.00 0.00 0.00 0.01 -0.04 0.04 0.02 0.01 31 32 33 A A A Frequencies -- 1542.3339 1640.2707 1646.3336 Red. masses -- 2.2070 5.4400 1.2559 Frc consts -- 3.0933 8.6234 2.0055 IR Inten -- 0.6313 8.5550 129.5637 Raman Activ -- 1.0682 6.5638 6.8161 Depolar (P) -- 0.2175 0.5934 0.6067 Depolar (U) -- 0.3573 0.7448 0.7552 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.01 0.00 0.00 -0.28 0.03 0.01 -0.01 0.00 2 6 -0.07 0.10 -0.01 -0.12 0.19 -0.02 0.00 0.01 0.00 3 6 -0.11 -0.10 0.01 -0.05 -0.20 0.02 -0.02 -0.02 0.00 4 6 0.10 0.00 0.00 0.00 0.36 -0.04 0.01 0.02 0.00 5 6 -0.11 0.11 -0.01 0.07 -0.20 0.02 -0.02 -0.01 0.00 6 6 -0.07 -0.10 0.01 0.10 0.17 -0.02 0.02 0.01 0.00 7 1 0.43 -0.19 0.03 0.33 -0.07 0.02 0.05 -0.01 0.02 8 1 0.43 0.18 -0.03 0.23 -0.07 0.00 0.03 0.01 0.00 9 1 0.12 -0.01 0.00 -0.01 -0.51 0.06 0.01 -0.04 0.00 10 1 0.44 -0.21 0.01 -0.23 -0.05 0.01 0.01 -0.02 0.00 11 1 0.40 0.15 -0.02 -0.25 -0.01 0.00 -0.03 -0.02 0.00 12 6 -0.04 -0.02 0.00 0.06 -0.04 -0.02 -0.06 0.02 0.02 13 8 0.00 0.01 0.00 -0.04 0.05 0.01 0.02 -0.03 -0.01 14 7 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.07 0.08 0.03 15 1 0.01 0.09 0.04 -0.01 0.09 0.07 0.03 -0.55 -0.35 16 1 0.05 0.02 0.00 0.15 0.06 0.02 -0.69 -0.21 -0.17 34 35 36 A A A Frequencies -- 1662.5214 1787.2864 3183.9358 Red. masses -- 5.3852 8.2921 1.0851 Frc consts -- 8.7698 15.6063 6.4810 IR Inten -- 13.6742 254.9135 0.8731 Raman Activ -- 59.6466 27.7188 37.1972 Depolar (P) -- 0.5329 0.1675 0.7499 Depolar (U) -- 0.6952 0.2870 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 0.00 0.02 -0.10 0.00 0.00 0.00 0.00 2 6 -0.28 0.08 -0.01 0.01 0.03 0.00 0.02 0.03 -0.01 3 6 0.27 0.07 -0.01 -0.02 -0.02 0.00 0.02 -0.04 0.00 4 6 -0.14 -0.01 0.00 0.00 0.03 0.00 -0.05 0.00 0.00 5 6 0.27 -0.07 0.00 0.00 -0.02 0.00 0.02 0.02 0.00 6 6 -0.30 -0.08 0.01 0.01 0.04 0.00 0.00 -0.01 0.00 7 1 0.30 -0.26 0.04 0.01 0.04 -0.01 -0.23 -0.39 0.06 8 1 -0.25 -0.22 0.03 0.03 0.01 0.00 -0.29 0.53 -0.06 9 1 -0.15 0.02 0.00 0.00 -0.03 0.00 0.54 -0.01 -0.01 10 1 -0.23 0.25 -0.02 -0.05 0.01 0.00 -0.18 -0.29 0.03 11 1 0.30 0.27 -0.03 -0.08 0.01 -0.01 -0.03 0.06 0.00 12 6 -0.04 0.01 0.00 -0.28 0.58 0.12 0.00 0.00 0.00 13 8 0.01 -0.01 0.00 0.18 -0.33 -0.07 0.00 0.00 0.00 14 7 0.01 0.01 0.01 -0.01 -0.11 -0.04 0.00 0.00 0.00 15 1 0.01 -0.07 -0.05 0.02 0.52 0.24 0.00 0.00 0.00 16 1 -0.14 -0.04 -0.04 0.17 -0.10 0.11 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3192.2289 3201.4421 3211.0444 Red. masses -- 1.0883 1.0925 1.0967 Frc consts -- 6.5339 6.5970 6.6621 IR Inten -- 5.3931 29.5025 19.0273 Raman Activ -- 109.3392 45.9704 204.7767 Depolar (P) -- 0.7128 0.7494 0.1098 Depolar (U) -- 0.8323 0.8567 0.1978 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.05 0.01 -0.02 -0.04 0.01 0.02 0.02 0.00 3 6 -0.01 0.02 0.00 0.02 -0.03 0.00 -0.02 0.05 -0.01 4 6 -0.04 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 0.00 5 6 0.03 0.04 0.00 -0.03 -0.05 0.01 -0.01 -0.03 0.00 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 7 1 0.32 0.53 -0.08 0.27 0.45 -0.07 -0.17 -0.28 0.04 8 1 0.12 -0.23 0.03 -0.22 0.40 -0.04 0.28 -0.52 0.06 9 1 0.45 -0.01 -0.01 0.34 -0.01 -0.01 0.61 -0.01 -0.01 10 1 -0.30 -0.49 0.06 0.31 0.51 -0.06 0.18 0.30 -0.03 11 1 -0.06 0.10 -0.01 0.08 -0.14 0.01 0.09 -0.17 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3227.7054 3577.3189 3695.7638 Red. masses -- 1.0930 1.0461 1.1023 Frc consts -- 6.7093 7.8873 8.8703 IR Inten -- 4.1733 32.9590 25.3115 Raman Activ -- 106.8949 135.9490 66.3754 Depolar (P) -- 0.1590 0.1550 0.7060 Depolar (U) -- 0.2743 0.2684 0.8276 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.04 -0.07 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.14 0.22 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.47 0.83 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 7 0.00 0.00 0.00 -0.03 -0.03 -0.03 0.07 -0.05 -0.02 15 1 0.00 0.00 0.00 0.74 -0.09 0.08 -0.65 0.07 -0.08 16 1 0.00 0.00 0.00 -0.29 0.49 0.34 -0.32 0.55 0.39 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 7 and mass 14.00307 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 121.05276 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 474.100011489.437491938.64504 X 0.99973 0.02234 0.00561 Y -0.02232 0.99975 -0.00285 Z -0.00568 0.00273 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18269 0.05815 0.04468 Rotational constants (GHZ): 3.80667 1.21169 0.93093 Zero-point vibrational energy 336286.0 (Joules/Mol) 80.37427 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 99.55 222.61 313.54 540.69 591.35 (Kelvin) 601.91 623.74 729.04 813.71 890.83 911.14 1014.62 1049.29 1101.14 1172.73 1248.27 1361.46 1410.89 1448.78 1466.61 1518.15 1574.64 1614.50 1653.65 1717.90 1744.56 1938.49 1965.70 1982.00 2150.70 2219.07 2359.98 2368.70 2391.99 2571.50 4580.97 4592.90 4606.16 4619.97 4643.94 5146.96 5317.37 Zero-point correction= 0.128085 (Hartree/Particle) Thermal correction to Energy= 0.135542 Thermal correction to Enthalpy= 0.136486 Thermal correction to Gibbs Free Energy= 0.095888 Sum of electronic and zero-point Energies= -400.822967 Sum of electronic and thermal Energies= -400.815510 Sum of electronic and thermal Enthalpies= -400.814566 Sum of electronic and thermal Free Energies= -400.855164 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.054 28.944 85.446 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.288 Rotational 0.889 2.981 28.706 Vibrational 83.276 22.982 16.452 Vibration 1 0.598 1.969 4.176 Vibration 2 0.620 1.897 2.613 Vibration 3 0.646 1.814 1.976 Vibration 4 0.747 1.522 1.056 Vibration 5 0.775 1.446 0.923 Vibration 6 0.781 1.430 0.898 Vibration 7 0.794 1.397 0.847 Vibration 8 0.862 1.235 0.642 Vibration 9 0.921 1.106 0.513 Vibration 10 0.979 0.991 0.418 Q Log10(Q) Ln(Q) Total Bot 0.784468D-44 -44.105425 -101.556494 Total V=0 0.644553D+15 14.809258 34.099577 Vib (Bot) 0.357780D-57 -57.446384 -132.275187 Vib (Bot) 1 0.298117D+01 0.474387 1.092317 Vib (Bot) 2 0.130873D+01 0.116849 0.269054 Vib (Bot) 3 0.908460D+00 -0.041694 -0.096004 Vib (Bot) 4 0.482536D+00 -0.316471 -0.728701 Vib (Bot) 5 0.430132D+00 -0.366398 -0.843664 Vib (Bot) 6 0.420246D+00 -0.376496 -0.866914 Vib (Bot) 7 0.400807D+00 -0.397065 -0.914276 Vib (Bot) 8 0.322418D+00 -0.491580 -1.131905 Vib (Bot) 9 0.273325D+00 -0.563321 -1.297095 Vib (Bot) 10 0.236403D+00 -0.626346 -1.442216 Vib (V=0) 0.293968D+02 1.468299 3.380884 Vib (V=0) 1 0.352281D+01 0.546889 1.259259 Vib (V=0) 2 0.190099D+01 0.278979 0.642373 Vib (V=0) 3 0.153697D+01 0.186665 0.429811 Vib (V=0) 4 0.119487D+01 0.077320 0.178035 Vib (V=0) 5 0.115956D+01 0.064292 0.148037 Vib (V=0) 6 0.115315D+01 0.061886 0.142499 Vib (V=0) 7 0.114082D+01 0.057216 0.131744 Vib (V=0) 8 0.109494D+01 0.039390 0.090700 Vib (V=0) 9 0.106983D+01 0.029315 0.067500 Vib (V=0) 10 0.105307D+01 0.022457 0.051710 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.523501D+08 7.718917 17.773464 Rotational 0.418834D+06 5.622042 12.945229 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010686 -0.000009883 0.000001424 2 6 0.000000159 -0.000003021 0.000006049 3 6 -0.000011478 0.000005966 0.000003163 4 6 0.000010879 0.000006550 -0.000001204 5 6 0.000000520 -0.000014262 -0.000002977 6 6 -0.000011889 0.000010772 -0.000008103 7 1 -0.000002468 -0.000000252 0.000008864 8 1 0.000000570 0.000000342 0.000009831 9 1 -0.000000350 -0.000001211 -0.000000609 10 1 0.000001170 -0.000001198 -0.000011197 11 1 0.000002036 -0.000002171 -0.000009407 12 6 0.000009710 0.000006449 -0.000009545 13 8 -0.000006503 -0.000006565 -0.000001596 14 7 -0.000003863 0.000005322 0.000001486 15 1 -0.000001992 0.000000278 0.000007464 16 1 0.000002813 0.000002883 0.000006356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014262 RMS 0.000006489 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000011( 1) -0.000010( 17) 0.000001( 33) 2 C 0.000000( 2) -0.000003( 18) 0.000006( 34) 3 C -0.000011( 3) 0.000006( 19) 0.000003( 35) 4 C 0.000011( 4) 0.000007( 20) -0.000001( 36) 5 C 0.000001( 5) -0.000014( 21) -0.000003( 37) 6 C -0.000012( 6) 0.000011( 22) -0.000008( 38) 7 H -0.000002( 7) 0.000000( 23) 0.000009( 39) 8 H 0.000001( 8) 0.000000( 24) 0.000010( 40) 9 H 0.000000( 9) -0.000001( 25) -0.000001( 41) 10 H 0.000001( 10) -0.000001( 26) -0.000011( 42) 11 H 0.000002( 11) -0.000002( 27) -0.000009( 43) 12 C 0.000010( 12) 0.000006( 28) -0.000010( 44) 13 O -0.000007( 13) -0.000007( 29) -0.000002( 45) 14 N -0.000004( 14) 0.000005( 30) 0.000001( 46) 15 H -0.000002( 15) 0.000000( 31) 0.000007( 47) 16 H 0.000003( 16) 0.000003( 32) 0.000006( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000014262 RMS 0.000006489 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 --- 0.00099 0.00387 0.00774 0.01217 0.01529 Eigenvalues --- 0.01917 0.02663 0.02690 0.03121 0.04382 Eigenvalues --- 0.05336 0.05497 0.05986 0.06940 0.07768 Eigenvalues --- 0.08320 0.08506 0.10308 0.13828 0.14258 Eigenvalues --- 0.17270 0.18589 0.19113 0.23901 0.25787 Eigenvalues --- 0.26636 0.31375 0.35594 0.42226 0.53261 Eigenvalues --- 0.66197 0.68853 0.83158 0.89504 1.00036 Eigenvalues --- 1.06457 1.08960 1.12681 1.19625 1.28175 Eigenvalues --- 1.28567 1.59078 Angle between quadratic step and forces= 83.21 degrees. Linear search not attempted -- first point. TrRot= 0.000037 0.000033 0.000080 -0.000003 -0.000009 -0.000003 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.18113 0.00001 0.00000 0.00000 0.00004 -0.18109 Y1 0.36325 -0.00001 0.00000 -0.00002 0.00001 0.36326 Z1 -0.10748 0.00000 0.00000 0.00003 0.00011 -0.10737 X2 -1.49880 0.00000 0.00000 -0.00002 0.00001 -1.49879 Y2 -1.90751 0.00000 0.00000 0.00002 0.00006 -1.90745 Z2 0.24962 0.00001 0.00000 0.00038 0.00045 0.25007 X3 -0.18789 -0.00001 0.00000 0.00000 0.00000 -0.18789 Y3 -4.14621 0.00001 0.00000 0.00006 0.00009 -4.14611 Z3 0.71721 0.00000 0.00000 0.00042 0.00049 0.71771 X4 2.44777 0.00001 0.00000 0.00004 0.00005 2.44781 Y4 -4.13414 0.00001 0.00000 0.00000 0.00001 -4.13412 Z4 0.83447 0.00000 0.00000 -0.00002 0.00008 0.83455 X5 3.77220 0.00000 0.00000 0.00003 0.00005 3.77225 Y5 -1.88066 -0.00001 0.00000 -0.00009 -0.00009 -1.88074 Z5 0.45868 0.00000 0.00000 -0.00044 -0.00033 0.45835 X6 2.46511 -0.00001 0.00000 -0.00001 0.00003 2.46513 Y6 0.35230 0.00001 0.00000 -0.00007 -0.00005 0.35224 Z6 -0.02227 -0.00001 0.00000 -0.00035 -0.00025 -0.02252 X7 -3.54604 0.00000 0.00000 -0.00005 -0.00002 -3.54606 Y7 -1.95296 0.00000 0.00000 -0.00001 0.00005 -1.95291 Z7 0.09658 0.00001 0.00000 0.00078 0.00082 0.09741 X8 -1.22350 0.00000 0.00000 0.00002 0.00001 -1.22349 Y8 -5.90074 0.00000 0.00000 0.00012 0.00016 -5.90058 Z8 0.97368 0.00001 0.00000 0.00090 0.00097 0.97465 X9 3.46713 0.00000 0.00000 0.00003 0.00002 3.46714 Y9 -5.87847 0.00000 0.00000 -0.00002 -0.00001 -5.87848 Z9 1.20311 0.00000 0.00000 -0.00005 0.00007 1.20317 X10 5.82414 0.00000 0.00000 0.00005 0.00007 5.82421 Y10 -1.86834 0.00000 0.00000 -0.00015 -0.00016 -1.86850 Z10 0.53550 -0.00001 0.00000 -0.00096 -0.00083 0.53467 X11 3.45379 0.00000 0.00000 -0.00001 0.00004 3.45383 Y11 2.12007 0.00000 0.00000 -0.00013 -0.00012 2.11995 Z11 -0.34132 -0.00001 0.00000 -0.00068 -0.00057 -0.34189 X12 -1.46097 0.00001 0.00000 0.00007 0.00014 -1.46083 Y12 2.84493 0.00001 0.00000 0.00010 0.00014 2.84507 Z12 -0.62231 -0.00001 0.00000 0.00022 0.00029 -0.62202 X13 -0.33769 -0.00001 0.00000 0.00043 0.00051 -0.33718 Y13 4.63616 -0.00001 0.00000 0.00048 0.00051 4.63667 Z13 -1.56285 0.00000 0.00000 0.00139 0.00147 -1.56138 X14 -3.99177 0.00000 0.00000 -0.00026 -0.00020 -3.99198 Y14 2.98136 0.00001 0.00000 -0.00019 -0.00013 2.98123 Z14 -0.02671 0.00000 0.00000 -0.00097 -0.00093 -0.02764 X15 -4.75139 0.00000 0.00000 -0.00013 -0.00006 -4.75145 Y15 4.73214 0.00000 0.00000 -0.00009 -0.00003 4.73211 Z15 -0.14296 0.00001 0.00000 -0.00043 -0.00039 -0.14335 X16 -4.71792 0.00000 0.00000 -0.00070 -0.00066 -4.71858 Y16 1.83781 0.00000 0.00000 -0.00053 -0.00046 1.83735 Z16 1.31760 0.00001 0.00000 -0.00149 -0.00145 1.31615 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001470 0.001800 YES RMS Displacement 0.000457 0.001200 YES Predicted change in Energy=-6.597843D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C7H7N1O1|PCUSER|26-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Benzamide||0,1|C,-0.0958473838, 0.1922211344,-0.056874524|C,-0.7931297577,-1.0094131236,0.1320955128|C ,-0.0994261585,-2.1940777306,0.3795336754|C,1.2953024947,-2.1876907353 ,0.4415812463|C,1.9961598956,-0.9952009325,0.2427218974|C,1.3044785105 ,0.186426654,-0.0117844382|H,-1.8764826215,-1.0334596639,0.0511088491| H,-0.6474478401,-3.1225378518,0.5152488918|H,1.8347238146,-3.110754728 8,0.6366562814|H,3.0820028626,-0.9886841779,0.283376512|H,1.8276663863 ,1.1218906636,-0.1806197047|C,-0.7731104053,1.505470633,-0.3293102711| O,-0.1786997474,2.4533476825,-0.8270267278|N,-2.1123550094,1.577668547 2,-0.0141323462|H,-2.5143273033,2.5041415687,-0.0756527438|H,-2.496615 4254,0.9725275035,0.6972435683||Version=x86-Win32-G03RevB.04|State=1-A |HF=-400.9510519|RMSD=7.451e-009|RMSF=6.489e-006|Dipole=-0.6351363,-0. 884704,0.8455986|DipoleDeriv=-0.1683324,0.1634039,-0.0172248,0.1864199 ,-0.3314817,0.0791182,-0.0244917,0.0694654,-0.0183368,0.0544685,0.0480 011,0.0203709,-0.0868425,0.0065902,-0.0271759,0.0772151,-0.0610929,-0. 1002953,-0.0886266,0.165256,-0.0305458,0.1330591,0.0649931,-0.0231997, -0.022092,-0.023212,-0.1094094,0.0358056,-0.08397,0.0245737,-0.0458313 ,0.0783994,-0.0342699,0.0153377,-0.0353634,-0.0856347,0.1858272,0.0018 222,0.0112654,-0.0296052,-0.1316517,-0.0008749,0.014414,0.0052564,-0.1 12132,-0.013914,-0.0428659,0.0133058,0.0999966,0.0397221,-0.0261256,-0 .0411806,-0.0180218,-0.0794202,-0.1028856,0.0040471,-0.0099095,0.01452 83,0.0866641,0.0024992,-0.0145461,0.0110884,0.1026902,0.0149489,-0.079 5621,0.0088787,-0.0652047,-0.0746799,0.0304361,0.0031454,0.0313668,0.1 074351,0.0199057,0.0760767,-0.0189893,0.0772838,-0.0654165,0.0360255,- 0.0174577,0.0362014,0.103637,-0.1159385,0.0103682,-0.0107087,0.0013626 ,0.0580983,0.0094697,-0.0099779,0.0101992,0.1109865,0.0747994,-0.04748 57,0.0033717,-0.0654304,0.0240098,0.012065,0.0241123,0.0034663,0.11164 28,1.599424,-0.3329117,-0.2858679,-0.2473039,1.4180099,-0.3122152,-0.2 938052,-0.2505597,0.4783842,-0.7298099,0.0026605,0.1278558,-0.1209895, -1.076581,0.2740712,0.1814286,0.216473,-0.5171052,-1.2620551,0.1405802 ,0.0925056,0.0948716,-0.4291589,-0.1291058,-0.1060398,-0.1114953,-0.45 65083,0.2314513,-0.0231834,0.055856,0.0275234,0.1525189,0.038564,0.113 9603,0.0138476,0.2659744,0.2649314,-0.0022371,0.0152622,0.0261623,0.17 99641,0.070718,0.0999775,0.1023805,0.1980917|Polar=94.800474,-9.371369 7,99.2203117,-0.4414542,-14.7089005,33.9011525|PolarDeriv=-2.6937396,4 .4218419,-9.2556507,-0.7999145,1.8357366,-0.3369068,4.9275489,-7.18224 92,13.8093028,1.0597468,-2.4441769,0.2321154,-1.2057682,0.7465725,-1.3 697498,-2.1247227,3.5679406,-1.3067297,-1.1638779,0.0975371,-2.0734635 ,0.4306585,0.3536839,-0.3041541,-2.4896102,5.2595444,-6.0521296,-1.376 7632,1.3220488,-0.3804083,1.6200574,-1.9117929,1.6422096,-2.1164754,-0 .893218,0.114997,-1.6854434,4.093996,-3.7065468,-0.7077937,0.9661748,- 0.2473893,0.3559375,-1.5982686,0.9961532,-0.0048741,-0.7344511,0.09000 73,0.047379,0.2087381,-1.3750854,-1.6314709,-2.473704,0.8412982,1.9984 662,-1.091557,1.1342494,0.1464913,-0.070952,0.0359451,-1.5675184,0.420 5504,-3.0213215,0.2690349,-0.1381725,0.066564,0.2853556,0.3677298,-0.7 909031,2.0654294,-3.3624529,1.4814185,-0.1625309,-0.3233997,1.1610081, -0.0424953,-0.232454,0.1613704,-0.7147951,-2.4510916,5.4140172,1.10121 85,-1.1235686,0.2549161,-0.0590042,1.1028736,-1.1766962,3.0267696,0.16 63736,0.2142073,1.4077229,-3.5008233,7.6548304,0.6457174,-1.5774579,0. 4904981,1.5578518,1.59684,-2.7406331,0.0208326,1.0919923,-0.0602635,-0 .5025751,0.3466375,0.6505771,1.7999092,1.7434993,-0.547617,-8.6437788, -0.6069805,-0.6365372,-0.598947,-0.1314746,-0.432198,-0.6837304,-1.415 7326,0.1054625,-0.0043557,-0.1395966,0.0689989,-0.7834851,-0.0196723,- 0.18576,-1.3699705,-0.1870934,-0.4320716,-2.4103114,-3.0948868,-3.2802 955,0.4618143,0.4592536,-0.2740838,-1.6498006,-3.3790868,-8.9381066,0. 3699143,1.0671611,-0.4657766,0.2155949,0.4622295,0.7139098,-0.8903184, -1.6500326,0.535597,3.0371336,-3.3536973,3.2217982,0.7044698,-0.644252 4,0.3420501,-2.1327749,4.05526,-8.625964,-0.6703142,1.4316402,-0.59417 26,0.3983451,-0.6522302,1.2600882,0.9899057,-1.6815026,0.7246693,11.95 03835,-0.5666141,0.3814634,0.4596714,-0.0098419,0.423112,-0.025506,1.7 047607,-0.180646,0.0187471,0.0904358,0.0015216,0.3429112,-0.0686655,0. 2382675,1.8048724,-0.1040961,0.1731514,2.2209984,2.7240609,2.2561366,- 0.5082631,-0.3779738,0.2866339,2.4160821,2.4944396,5.5291003,-0.192229 7,-0.6171536,0.4114298,-0.5564065,-0.1951389,-0.4516079,0.8682172,1.16 95932,-0.427659,1.8660446,-3.8631055,2.7776496,0.5421482,-0.4058574,-0 .0522537,-4.2560939,4.8906641,-14.0683073,0.0128287,3.9033658,-1.52424 97,1.647135,-0.5656951,4.8493729,0.6162521,-2.5637616,1.3709175,4.3802 942,0.8013605,4.9771732,-1.0386099,-1.2166681,0.3922205,4.2090049,-1.3 407265,15.4495983,-0.1891364,-4.1020522,1.4857684,-1.9996669,0.9110008 ,-4.1670343,1.2838416,4.5256518,-3.957282,-3.0879956,1.9327041,-2.3658 372,-1.7521995,0.5834372,0.260822,-2.1958577,2.9134966,-4.3697775,-1.5 790994,-0.4021124,1.3079708,-1.6158225,-1.3835679,-1.1992912,-0.804680 8,1.6098121,-2.1121492,-3.636851,2.9459268,-2.1610547,0.1366606,0.2521 56,-0.2226323,4.3635596,-5.2064249,7.4530309,-0.1252997,-0.1745061,0.1 150317,-0.2165379,0.233674,0.0790415,-1.1326509,1.4432132,-0.0057082,- 3.3765148,-0.6163629,-0.0849235,1.9205915,0.2164901,-0.523034,-2.11429 76,-0.7619756,-0.7597796,1.2897497,0.9691459,-1.0094533,2.3824884,0.41 73071,1.2826614,-2.3849075,-1.3102226,3.3329605|HyperPolar=46.9603085, 26.8090696,-103.540741,48.7789651,3.9961384,16.5279425,3.326202,-14.68 66383,-7.4599588,14.7274408|PG=C01 [X(C7H7N1O1)]|NImag=0||0.67970316,0 .03530125,0.62769768,-0.00143284,-0.09264588,0.16605040,-0.17915683,-0 .11265686,0.01728997,0.73600684,-0.05913779,-0.26272264,0.03187280,-0. 00227144,0.65195061,0.00460611,0.02921975,-0.06668299,0.03747686,-0.09 244868,0.15119450,0.06069316,0.02476516,-0.00358148,-0.18034643,0.0558 9382,-0.01600374,0.69103842,-0.02230721,-0.05573477,0.01117565,0.12241 552,-0.28156339,0.04571008,0.03634745,0.70882457,0.00767895,0.01284243 ,0.00570104,-0.02828358,0.04251787,-0.06851341,0.02140167,-0.10193951, 0.14846210,-0.04993070,-0.02877560,0.00481441,-0.02775010,0.07668694,- 0.01627771,-0.34026583,-0.03519079,-0.00708513,0.69053481,-0.02736916, -0.01640847,0.00098807,0.02768945,0.03402933,-0.00354659,0.03141392,-0 .12842710,0.01322568,-0.02764879,0.70599926,0.00311576,0.00014403,-0.0 0765365,-0.00627369,-0.00124924,0.00681831,-0.01825016,0.01036438,-0.0 6323074,0.02900820,-0.10893885,0.15493559,-0.02487692,0.02776651,-0.00 697846,-0.00123799,0.00026623,0.00036829,-0.02638566,-0.02910977,0.004 02259,-0.18402064,-0.12278675,0.01835061,0.74683314,0.07363421,0.02955 426,-0.00257993,0.00040979,-0.06587037,0.01142244,-0.07648434,0.034019 43,-0.00778594,-0.05644478,-0.27911328,0.03935126,0.00126917,0.6558482 0,-0.01377692,-0.00286639,0.00775950,0.00010509,0.01105739,-0.00958434 ,0.01282166,-0.00593806,0.00921442,0.00634129,0.03675061,-0.06747080,0 .02404076,-0.10049216,0.15171467,-0.32086114,0.02132749,-0.01260714,-0 .02709969,-0.07273703,0.01313063,-0.05093056,0.02930454,-0.00723054,0. 06644608,0.02349523,-0.00183732,-0.18553916,0.05853638,-0.01698153,0.6 7918177,-0.03410832,-0.12149474,0.01214449,-0.02882219,0.03141931,-0.0 0657875,0.02787252,-0.01739162,0.00299688,-0.02360698,-0.05577639,0.01 096554,0.12381637,-0.28491928,0.04776015,0.02336503,0.72725969,-0.0013 5150,0.01372765,-0.06892989,0.00409099,-0.00750813,0.01027184,-0.00695 394,0.00283341,-0.00825549,0.00627403,0.01251664,0.00463511,-0.0287041 4,0.04632021,-0.07128735,0.01360062,-0.11407877,0.16117982,-0.01239888 ,0.00075051,-0.00115158,-0.33516887,-0.00714997,-0.02158820,-0.0122014 9,-0.00259106,-0.00056390,0.00075911,0.00309279,-0.00116200,0.00067230 ,0.00001735,0.00000965,0.00074900,-0.00332773,0.00008159,0.35833225,-0 .02715138,0.00508555,-0.00183622,-0.00756991,-0.05990753,0.00333116,0. 02881470,0.00495492,0.00156794,0.00186216,-0.00440637,0.00218676,-0.00 000480,-0.00109900,0.00008159,-0.00192396,-0.00480974,0.00199040,0.005 55994,0.06037019,0.00424720,0.00066750,0.00216125,-0.02393788,0.002910 48,-0.03801360,-0.00529838,-0.00057126,0.00260340,-0.00057355,0.001945 21,0.00700932,-0.00003989,0.00004864,-0.00033558,0.00008567,0.00200278 ,0.00596149,0.02394934,-0.00397870,0.02784605,-0.00124233,0.00281559,- 0.00090568,0.01199155,0.01538875,-0.00216134,-0.13141680,-0.12059992,0 .01624572,-0.01091116,-0.02932005,0.00449246,-0.00562406,0.00167173,-0 .00089198,-0.00082588,0.00083748,-0.00016107,0.00096365,-0.00036642,0. 00032107,0.13593863,0.00439393,-0.00253686,0.00182478,-0.01586960,-0.0 1890708,0.00274146,-0.12063982,-0.26321483,0.03423755,0.00206691,0.003 86031,-0.00019341,0.00037615,0.00152768,0.00091800,0.00076350,0.000341 91,-0.00009922,0.00028334,0.00086628,-0.00084893,0.12999822,0.27803555 ,-0.00105901,0.00215240,0.00687712,0.00316568,0.00401084,0.00141521,0. 01573957,0.03414002,-0.04063282,-0.00057018,-0.00150378,0.00260627,-0. 00060199,0.00086247,0.00677633,-0.00038943,0.00012557,-0.00039796,0.00 040797,-0.00087951,-0.00376928,-0.01732405,-0.03793348,0.03127529,-0.0 0082071,-0.00085530,0.00015317,-0.00556396,-0.00160230,-0.00035858,-0. 01049052,0.02904904,-0.00588823,-0.12963210,0.11721024,-0.02586169,0.0 1234755,-0.01487854,0.00315864,-0.00121952,-0.00315571,0.00032102,-0.0 0071559,0.00147491,-0.00024035,0.00108780,-0.00032358,0.00029808,0.133 49562,-0.00092824,0.00015821,-0.00013847,-0.00052059,0.00165342,0.0009 8539,-0.00213902,0.00403803,-0.00028868,0.11730301,-0.26111910,0.04676 261,0.01617444,-0.01795680,0.00455091,-0.00419516,-0.00281975,0.001765 58,-0.00019351,0.00009272,0.00000061,0.00041776,0.00066236,-0.00081912 ,-0.12674766,0.27535622,-0.00001107,-0.00024259,-0.00035947,-0.0004249 8,0.00096713,0.00699343,-0.00025671,0.00098357,0.00270013,-0.02586235, 0.04662707,-0.04680304,-0.00268483,0.00344847,0.00226567,0.00061973,0. 00182402,0.00689449,-0.00003570,0.00004592,0.00013785,0.00019137,-0.00 080250,-0.00369048,0.02822004,-0.05196338,0.03655840,0.00070718,0.0030 6719,-0.00089030,0.00075786,0.00002075,0.00003457,0.00067415,-0.003155 30,0.00035413,-0.01168902,0.00238541,-0.00100580,-0.33936257,-0.002261 52,-0.01125679,-0.01171589,-0.00196321,-0.00017439,-0.00009415,0.00002 481,0.00005151,-0.00067462,0.00017622,-0.00007765,0.00087395,-0.000208 54,0.00022367,0.36023314,0.00175617,-0.00426842,0.00240146,-0.00000648 ,-0.00129468,0.00023322,-0.00194417,-0.00439112,0.00208478,-0.02873977 ,0.00453209,-0.00148246,-0.00205026,-0.05967231,0.00438918,0.02883973, 0.00453019,0.00073473,0.00004534,0.00013796,-0.00028483,-0.00152492,0. 00010689,-0.00004907,0.00053372,0.00086848,-0.00084976,0.00215016,0.05 828729,-0.00093207,0.00227246,0.00692113,0.00003571,0.00025253,-0.0002 5959,0.00012738,0.00213535,0.00658355,0.00493982,-0.00036858,0.0027817 2,-0.01121639,0.00457459,-0.03783576,-0.00581116,-0.00072918,0.0025088 1,0.00010794,-0.00024489,-0.00127714,0.00028339,0.00004771,0.00033985, 0.00007615,-0.00088824,-0.00362750,0.01250541,-0.00614367,0.02749466,- 0.01159331,-0.02836847,0.00509015,-0.00574860,0.00176168,-0.00072620,- 0.00065905,0.00073647,-0.00014960,-0.00131787,0.00304268,-0.00083929,0 .01243524,0.01542212,-0.00269079,-0.12770738,-0.11885175,0.02131229,-0 .00075722,-0.00156474,0.00019679,0.00011313,-0.00007014,0.00004651,0.0 0046427,0.00085464,-0.00013240,0.00087568,-0.00049195,0.00024074,0.132 15417,-0.00133499,0.00387808,0.00010290,0.00074906,0.00114246,0.001069 39,0.00083344,0.00015693,-0.00010631,0.00350675,-0.00212959,0.00213229 ,-0.01392607,-0.01631699,0.00351512,-0.12105433,-0.26986691,0.04051940 ,0.00026252,0.00029149,0.00016352,-0.00006818,-0.00007150,-0.00022694, -0.00072828,-0.00082871,0.00011290,0.00015251,0.00083050,-0.00104489,0 .12964263,0.28464387,0.00023435,-0.00189256,0.00447402,-0.00068225,0.0 0103723,0.00556001,-0.00009151,-0.00024077,-0.00031856,-0.00113835,0.0 0184951,0.00701763,0.00284065,0.00434563,0.00268373,0.02146192,0.04140 404,-0.04629319,-0.00009891,-0.00001439,0.00062015,0.00006606,-0.00018 899,-0.00112874,0.00013317,0.00016896,0.00001802,0.00016824,-0.0009666 7,-0.00388299,-0.02331400,-0.04583562,0.03545757,-0.13189084,0.0430202 8,-0.00396000,0.02055367,-0.00618246,0.00184700,0.00030679,-0.00790050 ,0.00052341,-0.00312778,-0.00260962,0.00041921,-0.00771525,-0.00052658 ,-0.00082308,-0.01655819,0.03315548,-0.00659494,-0.00285773,-0.0022944 5,0.00099374,0.00072837,-0.00180086,0.00037593,-0.00014610,-0.00024649 ,0.00013311,-0.00038045,0.00132499,-0.00021052,-0.00213901,0.00111754, -0.00015219,0.69083995,0.03374727,-0.15210819,0.01328731,0.00525351,-0 .02691869,0.00670758,-0.00533464,0.00074398,0.00115589,-0.00095220,-0. 00049820,-0.00010928,-0.00375613,0.00450780,0.00047817,0.02115014,0.00 164527,-0.00078062,0.00156654,0.00105681,-0.00139946,0.00043468,0.0004 5123,0.00012834,-0.00020306,0.00004219,-0.00024848,-0.00118464,0.00112 805,-0.00020730,-0.00436325,-0.00079945,-0.00017298,0.11275368,0.75736 926,-0.00623008,0.00997875,-0.08006249,0.00027341,0.00484856,-0.001283 09,-0.00008548,0.00129321,0.00740770,0.00037520,0.00063005,-0.00083529 ,0.00106634,-0.00004904,0.00723969,-0.00668952,0.00172189,0.00227231,0 .00025131,-0.00082480,-0.00381194,-0.00000230,-0.00002982,0.00069578,0 .00015013,-0.00020043,-0.00127496,0.00026582,-0.00017115,0.00047192,0. 00206531,-0.00064026,-0.00377570,-0.16781419,-0.22808864,0.33353403,0. 02000776,-0.00102330,-0.00042801,-0.00225430,0.00117169,-0.00083537,0. 00049049,0.00131026,-0.00030966,0.00057723,0.00119912,-0.00010414,0.00 267408,-0.00066467,0.00032079,-0.00643592,0.00138178,-0.00128388,0.000 92684,0.00085227,0.00011980,-0.00008389,0.00024752,0.00002350,0.000188 07,0.00024982,-0.00004553,0.00009443,-0.00025098,-0.00000940,0.0025441 6,0.00164324,-0.00029470,-0.23618251,-0.20850399,0.11779133,0.27399776 ,-0.01404683,-0.05190943,0.02819359,0.00798493,-0.00042653,0.00105257, 0.00078410,-0.00287824,-0.00084528,-0.00099364,-0.00072526,0.00007656, -0.00006884,-0.00017270,-0.00062812,-0.00572414,-0.00160702,0.00083975 ,-0.00038288,0.00055751,0.00086078,0.00034360,-0.00095118,0.00001238,0 .00017678,-0.00008065,0.00018389,0.00040987,-0.00022121,0.00017471,0.0 0179157,-0.00097609,0.00053667,-0.20907141,-0.45985786,0.19645632,0.26 057347,0.51012268,0.00518120,0.02439403,0.00921809,-0.00307677,0.00077 711,0.00193062,0.00048110,0.00062473,-0.00112535,0.00010900,-0.0001839 3,0.00012034,-0.00013921,0.00028634,-0.00035101,0.00278081,-0.00019592 ,-0.00009471,-0.00005221,-0.00026268,0.00037740,-0.00013987,0.00026926 ,-0.00036428,-0.00008334,0.00005202,0.00008940,-0.00014906,0.00009720, -0.00001655,-0.00047986,-0.00015770,-0.00052995,0.11687971,0.19440347, -0.17773571,-0.15738295,-0.24105569,0.16304273,-0.02233727,0.01468584, 0.00271077,-0.00517335,-0.00119152,0.00084931,-0.00051500,0.00103991,- 0.00030900,-0.00017254,0.00014211,-0.00013705,0.00022640,0.00099480,-0 .00039347,0.00318003,0.00167635,-0.00007056,0.00067978,0.00154872,-0.0 0033892,-0.00003050,0.00047978,-0.00006316,0.00005086,0.00020603,0.000 02470,-0.00028171,0.00025208,-0.00011548,0.00129260,-0.00070269,0.0007 5300,-0.29271142,0.03358524,0.04072369,-0.05421512,-0.03885953,0.03637 020,0.58835542,0.03655146,0.00032159,-0.00589808,0.00057434,-0.0021959 0,0.00000951,0.00021968,0.00134307,0.00043271,0.00081137,0.00012042,0. 00004866,0.00211203,-0.00010894,0.00045304,-0.00031681,-0.00625610,0.0 0150597,0.00169330,-0.00076352,-0.00065100,-0.00006804,-0.00012915,-0. 00004946,0.00015337,-0.00009153,-0.00011821,0.00040687,-0.00053144,0.0 0012386,0.00062145,-0.00005474,-0.00001472,0.04857485,-0.12987644,0.02 156998,-0.05926934,0.00531858,0.02010844,-0.10259433,0.71493347,-0.002 46357,0.00107410,0.01081108,-0.00128284,-0.00067319,0.00007335,0.00038 746,-0.00000294,-0.00067972,-0.00003880,-0.00000061,0.00008167,-0.0002 5647,-0.00000205,-0.00044639,-0.00030045,0.00148737,0.00093156,0.00067 605,0.00001634,0.00049801,-0.00004366,0.00008314,-0.00006208,0.0000338 0,0.00003794,0.00011782,-0.00007533,0.00007478,-0.00016376,-0.00028871 ,0.00026527,-0.00002205,0.07314891,0.02406552,-0.07965512,0.04052949,0 .01171943,0.00617280,-0.24331666,-0.25954863,0.32272609,-0.00574046,-0 .00178490,0.00326512,-0.00025823,-0.00108731,-0.00024357,0.00040832,0. 00011239,-0.00001149,-0.00005193,-0.00016533,0.00007894,-0.00052169,-0 .00015109,-0.00023431,-0.00002098,0.00165060,-0.00014689,0.00059095,0. 00036397,0.00001780,-0.00001338,0.00000088,0.00000281,0.00004139,-0.00 000664,0.00000264,-0.00005858,0.00012438,-0.00005296,-0.00011720,0.000 01910,0.00009123,-0.01428321,0.04320430,-0.00357836,0.00579020,-0.0043 7889,-0.00334164,-0.11229011,0.13541026,0.01465851,0.11908526,0.000025 80,0.00161432,0.00143363,-0.00016930,0.00028665,-0.00000144,0.00006692 ,-0.00002457,-0.00008102,-0.00008555,-0.00001767,0.00002154,0.00014129 ,0.00021152,-0.00020612,-0.00003209,-0.00029649,-0.00002328,0.00013064 ,0.00008175,0.00011124,0.00000940,-0.00001077,-0.00001659,0.00000418,0 .00000249,0.00001736,-0.00000727,-0.00002322,0.00003073,0.00003804,0.0 0007158,0.00006974,0.00097637,0.00048889,-0.00156349,-0.00177004,-0.00 046208,-0.00059895,0.15052354,-0.38825397,0.04346094,-0.15731202,0.397 47932,0.00205606,0.00193984,0.00368894,0.00005145,0.00036776,-0.000162 72,0.00018555,-0.00018985,0.00014196,-0.00020243,-0.00008016,0.0000403 7,0.00020248,0.00021773,-0.00039694,0.00021484,-0.00080549,0.00059209, -0.00006949,0.00012266,-0.00023624,0.00000369,-0.00003315,0.00002646,- 0.00000015,-0.00002197,-0.00000649,0.00004749,-0.00007698,-0.00004610, -0.00005072,0.00007792,0.00016480,-0.00564289,-0.01036872,0.00436697,- 0.00042820,0.00172562,-0.00552374,0.02645624,0.02326414,-0.03124677,-0 .00798387,-0.03655681,0.02974892,-0.00026189,-0.00003539,-0.00138810,0 .00044843,0.00016997,-0.00011806,-0.00039999,0.00053896,-0.00039535,0. 00055245,0.00022874,0.00000595,0.00009524,-0.00054403,0.00025098,-0.00 064258,0.00008030,-0.00023925,0.00052005,0.00037418,0.00044604,-0.0000 0051,-0.00008243,0.00002542,0.00003899,-0.00001984,0.00003833,0.000040 58,-0.00001804,0.00003144,0.00016039,-0.00011223,0.00002328,-0.0044362 9,-0.02739747,0.02143739,-0.00811929,0.00146184,0.00304289,-0.10605808 ,-0.06488046,0.11863227,0.00743966,0.00746010,-0.01484004,0.11062284,0 .00097386,-0.00112617,-0.00032610,0.00280980,-0.00067496,0.00009290,-0 .00046972,-0.00045529,-0.00001498,0.00020095,0.00008002,-0.00008039,-0 .00021957,-0.00043921,0.00017668,-0.00079852,0.00004167,-0.00026373,0. 00024288,-0.00250902,-0.00097660,0.00003031,-0.00003084,0.00004591,-0. 00010781,0.00002241,0.00001459,-0.00001331,-0.00001905,0.00001479,-0.0 0020099,0.00002907,-0.00008507,-0.01029081,0.00262537,-0.00493112,0.00 285315,0.00426949,0.00144226,-0.06178631,-0.19377540,0.17794259,-0.015 99969,-0.01114777,0.02041743,0.08277580,0.20310967,0.00013743,-0.00076 553,0.00002591,0.00147283,0.00125953,0.00024247,-0.00062299,-0.0003780 2,-0.00005823,-0.00011344,0.00008964,-0.00005278,-0.00027036,0.0000313 2,0.00005417,-0.00004714,-0.00004463,0.00001108,-0.00076188,-0.0013015 8,0.00022885,0.00002617,0.00000760,0.00003333,-0.00011185,-0.00000374, -0.00001327,-0.00002151,0.00000922,0.00000774,-0.00028021,0.00005301,- 0.00004475,-0.00912321,0.00114923,-0.00755409,0.00233693,0.00069680,0. 00478992,0.13685638,0.19876380,-0.22913651,-0.00252396,-0.00609750,-0. 00115151,-0.12695320,-0.19346916,0.23261767||-0.00001069,0.00000988,-0 .00000142,-0.00000016,0.00000302,-0.00000605,0.00001148,-0.00000597,-0 .00000316,-0.00001088,-0.00000655,0.00000120,-0.00000052,0.00001426,0. 00000298,0.00001189,-0.00001077,0.00000810,0.00000247,0.00000025,-0.00 000886,-0.00000057,-0.00000034,-0.00000983,0.00000035,0.00000121,0.000 00061,-0.00000117,0.00000120,0.00001120,-0.00000204,0.00000217,0.00000 941,-0.00000971,-0.00000645,0.00000954,0.00000650,0.00000657,0.0000016 0,0.00000386,-0.00000532,-0.00000149,0.00000199,-0.00000028,-0.0000074 6,-0.00000281,-0.00000288,-0.00000636|||@ LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 1 hours 16 minutes 49.0 seconds. File lengths (MBytes): RWF= 50 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 26 18:05:34 2010.