Entering Gaussian System, Link 0=g03 Input=..\a0010.gjf Output=..\a0010.log Initial command: l1.exe .\gxx.inp ..\a0010.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1796. 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 09-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------- # b3lyp/6-31g* opt pop=full gfprint freq=raman ---------------------------------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,17=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//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------------------- Isohexane (CH3CH(CH3)(CH2)2CH3) ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.23773 -0.85329 -0.05842 C -0.70239 -0.87366 -0.10498 C -0.14335 0.5629 -0.12914 C 1.36827 0.67792 -0.3694 C 1.84476 2.13088 -0.4737 H -2.65111 -1.86865 -0.08436 H -2.65641 -0.29824 -0.90654 H -2.59549 -0.37329 0.86204 H -0.40212 -1.36288 -1.04505 H -0.66491 1.12637 -0.9171 H -0.39984 1.06211 0.81849 H 1.62904 0.14116 -1.2931 H 1.91663 0.1777 0.43929 H 1.3481 2.65317 -1.30088 H 1.62498 2.68704 0.44607 H 2.9258 2.18675 -0.64586 C -0.141 -1.70564 1.05869 H -0.38929 -1.24326 2.0235 H -0.56519 -2.71686 1.05787 H 0.94846 -1.80579 1.00741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5362 estimate D2E/DX2 ! ! R2 R(1,6) 1.0966 estimate D2E/DX2 ! ! R3 R(1,7) 1.0967 estimate D2E/DX2 ! ! R4 R(1,8) 1.098 estimate D2E/DX2 ! ! R5 R(2,3) 1.5417 estimate D2E/DX2 ! ! R6 R(2,9) 1.1015 estimate D2E/DX2 ! ! R7 R(2,17) 1.5367 estimate D2E/DX2 ! ! R8 R(3,4) 1.5349 estimate D2E/DX2 ! ! R9 R(3,10) 1.1002 estimate D2E/DX2 ! ! R10 R(3,11) 1.1014 estimate D2E/DX2 ! ! R11 R(4,5) 1.5327 estimate D2E/DX2 ! ! R12 R(4,12) 1.0997 estimate D2E/DX2 ! ! R13 R(4,13) 1.0977 estimate D2E/DX2 ! ! R14 R(5,14) 1.0971 estimate D2E/DX2 ! ! R15 R(5,15) 1.0971 estimate D2E/DX2 ! ! R16 R(5,16) 1.0961 estimate D2E/DX2 ! ! R17 R(17,18) 1.0983 estimate D2E/DX2 ! ! R18 R(17,19) 1.0966 estimate D2E/DX2 ! ! R19 R(17,20) 1.0953 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.3314 estimate D2E/DX2 ! ! A2 A(2,1,7) 111.3978 estimate D2E/DX2 ! ! A3 A(2,1,8) 110.9071 estimate D2E/DX2 ! ! A4 A(6,1,7) 107.8436 estimate D2E/DX2 ! ! A5 A(6,1,8) 107.564 estimate D2E/DX2 ! ! A6 A(7,1,8) 107.6176 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.5197 estimate D2E/DX2 ! ! A8 A(1,2,9) 107.7108 estimate D2E/DX2 ! ! A9 A(1,2,17) 110.4475 estimate D2E/DX2 ! ! A10 A(3,2,9) 107.5562 estimate D2E/DX2 ! ! A11 A(3,2,17) 112.5743 estimate D2E/DX2 ! ! A12 A(9,2,17) 107.8326 estimate D2E/DX2 ! ! A13 A(2,3,4) 115.4288 estimate D2E/DX2 ! ! A14 A(2,3,10) 108.4546 estimate D2E/DX2 ! ! A15 A(2,3,11) 108.9311 estimate D2E/DX2 ! ! A16 A(4,3,10) 108.4445 estimate D2E/DX2 ! ! A17 A(4,3,11) 109.2729 estimate D2E/DX2 ! ! A18 A(10,3,11) 105.8837 estimate D2E/DX2 ! ! A19 A(3,4,5) 112.8217 estimate D2E/DX2 ! ! A20 A(3,4,12) 109.1738 estimate D2E/DX2 ! ! A21 A(3,4,13) 110.03 estimate D2E/DX2 ! ! A22 A(5,4,12) 109.3804 estimate D2E/DX2 ! ! A23 A(5,4,13) 109.0769 estimate D2E/DX2 ! ! A24 A(12,4,13) 106.1368 estimate D2E/DX2 ! ! A25 A(4,5,14) 111.2154 estimate D2E/DX2 ! ! A26 A(4,5,15) 111.1771 estimate D2E/DX2 ! ! A27 A(4,5,16) 111.4461 estimate D2E/DX2 ! ! A28 A(14,5,15) 107.4625 estimate D2E/DX2 ! ! A29 A(14,5,16) 107.6856 estimate D2E/DX2 ! ! A30 A(15,5,16) 107.663 estimate D2E/DX2 ! ! A31 A(2,17,18) 110.7743 estimate D2E/DX2 ! ! A32 A(2,17,19) 110.9394 estimate D2E/DX2 ! ! A33 A(2,17,20) 112.1754 estimate D2E/DX2 ! ! A34 A(18,17,19) 107.5428 estimate D2E/DX2 ! ! A35 A(18,17,20) 107.7274 estimate D2E/DX2 ! ! A36 A(19,17,20) 107.483 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 177.5566 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 60.3226 estimate D2E/DX2 ! ! D3 D(6,1,2,17) -57.2038 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 57.1367 estimate D2E/DX2 ! ! D5 D(7,1,2,9) -60.0973 estimate D2E/DX2 ! ! D6 D(7,1,2,17) -177.6237 estimate D2E/DX2 ! ! D7 D(8,1,2,3) -62.7092 estimate D2E/DX2 ! ! D8 D(8,1,2,9) -179.9432 estimate D2E/DX2 ! ! D9 D(8,1,2,17) 62.5304 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -171.9692 estimate D2E/DX2 ! ! D11 D(1,2,3,10) -50.1 estimate D2E/DX2 ! ! D12 D(1,2,3,11) 64.7018 estimate D2E/DX2 ! ! D13 D(9,2,3,4) -54.6399 estimate D2E/DX2 ! ! D14 D(9,2,3,10) 67.2293 estimate D2E/DX2 ! ! D15 D(9,2,3,11) -177.9689 estimate D2E/DX2 ! ! D16 D(17,2,3,4) 64.0049 estimate D2E/DX2 ! ! D17 D(17,2,3,10) -174.1258 estimate D2E/DX2 ! ! D18 D(17,2,3,11) -59.3241 estimate D2E/DX2 ! ! D19 D(1,2,17,18) -64.1444 estimate D2E/DX2 ! ! D20 D(1,2,17,19) 55.218 estimate D2E/DX2 ! ! D21 D(1,2,17,20) 175.4383 estimate D2E/DX2 ! ! D22 D(3,2,17,18) 59.9213 estimate D2E/DX2 ! ! D23 D(3,2,17,19) 179.2838 estimate D2E/DX2 ! ! D24 D(3,2,17,20) -60.4959 estimate D2E/DX2 ! ! D25 D(9,2,17,18) 178.4042 estimate D2E/DX2 ! ! D26 D(9,2,17,19) -62.2334 estimate D2E/DX2 ! ! D27 D(9,2,17,20) 57.9869 estimate D2E/DX2 ! ! D28 D(2,3,4,5) 176.2254 estimate D2E/DX2 ! ! D29 D(2,3,4,12) 54.3892 estimate D2E/DX2 ! ! D30 D(2,3,4,13) -61.7126 estimate D2E/DX2 ! ! D31 D(10,3,4,5) 54.3507 estimate D2E/DX2 ! ! D32 D(10,3,4,12) -67.4854 estimate D2E/DX2 ! ! D33 D(10,3,4,13) 176.4127 estimate D2E/DX2 ! ! D34 D(11,3,4,5) -60.6262 estimate D2E/DX2 ! ! D35 D(11,3,4,12) 177.5376 estimate D2E/DX2 ! ! D36 D(11,3,4,13) 61.4358 estimate D2E/DX2 ! ! D37 D(3,4,5,14) -59.7795 estimate D2E/DX2 ! ! D38 D(3,4,5,15) 59.9297 estimate D2E/DX2 ! ! D39 D(3,4,5,16) -179.9523 estimate D2E/DX2 ! ! D40 D(12,4,5,14) 61.94 estimate D2E/DX2 ! ! D41 D(12,4,5,15) -178.3507 estimate D2E/DX2 ! ! D42 D(12,4,5,16) -58.2327 estimate D2E/DX2 ! ! D43 D(13,4,5,14) 177.6236 estimate D2E/DX2 ! ! D44 D(13,4,5,15) -62.6672 estimate D2E/DX2 ! ! D45 D(13,4,5,16) 57.4509 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 110 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.237733 -0.853286 -0.058421 2 6 0 -0.702386 -0.873664 -0.104980 3 6 0 -0.143347 0.562900 -0.129139 4 6 0 1.368269 0.677920 -0.369404 5 6 0 1.844755 2.130884 -0.473704 6 1 0 -2.651112 -1.868647 -0.084360 7 1 0 -2.656411 -0.298244 -0.906538 8 1 0 -2.595495 -0.373289 0.862037 9 1 0 -0.402122 -1.362884 -1.045054 10 1 0 -0.664908 1.126368 -0.917095 11 1 0 -0.399836 1.062112 0.818486 12 1 0 1.629035 0.141163 -1.293098 13 1 0 1.916633 0.177701 0.439289 14 1 0 1.348103 2.653172 -1.300879 15 1 0 1.624981 2.687044 0.446073 16 1 0 2.925798 2.186747 -0.645860 17 6 0 -0.140999 -1.705642 1.058685 18 1 0 -0.389291 -1.243261 2.023495 19 1 0 -0.565190 -2.716862 1.057874 20 1 0 0.948456 -1.805794 1.007413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536189 0.000000 3 C 2.529237 1.541695 0.000000 4 C 3.929956 2.600950 1.534907 0.000000 5 C 5.073898 3.956159 2.555357 1.532653 0.000000 6 H 1.096591 2.188138 3.493324 4.766725 6.029980 7 H 1.096661 2.189022 2.767925 4.176057 5.133079 8 H 1.098014 2.183886 2.805693 4.281695 5.269811 9 H 2.145368 1.101468 2.148141 2.784899 4.193007 10 H 2.670230 2.158950 1.100181 2.152878 2.739354 11 H 2.795637 2.166000 1.101359 2.164459 2.801824 12 H 4.179145 2.806603 2.161944 1.099690 2.162621 13 H 4.309223 2.874170 2.171406 1.097682 2.157232 14 H 5.166931 4.251265 2.822523 2.183959 1.097118 15 H 5.263935 4.289398 2.823090 2.183457 1.097089 16 H 6.020710 4.777278 3.510489 2.186066 1.096090 17 C 2.524031 1.536704 2.560706 3.162071 4.583707 18 H 2.811262 2.182897 2.820734 3.536371 4.755189 19 H 2.741611 2.183674 3.513374 4.159319 5.626208 20 H 3.492145 2.198082 2.845083 2.870662 4.300522 6 7 8 9 10 6 H 0.000000 7 H 1.772617 0.000000 8 H 1.770552 1.771214 0.000000 9 H 2.497336 2.496891 3.070371 0.000000 10 H 3.688979 2.448615 3.023483 2.506353 0.000000 11 H 3.804303 3.149351 2.623584 3.058332 1.756882 12 H 4.880578 4.325223 4.770317 2.539544 2.524715 13 H 5.032498 4.790668 4.565260 3.154884 3.066611 14 H 6.157961 4.990240 5.421221 4.388330 2.555511 15 H 6.270618 5.391829 5.229826 4.768073 3.088289 16 H 6.918340 6.115897 6.269946 4.882037 3.753818 17 C 2.762931 3.488577 2.799711 2.147414 3.492631 18 H 3.154361 3.823347 2.640676 3.070907 3.786579 19 H 2.524923 3.752577 3.106899 2.506422 4.322137 20 H 3.762022 4.350975 3.825283 2.496568 3.860603 11 12 13 14 15 11 H 0.000000 12 H 3.069732 0.000000 13 H 2.508386 1.756477 0.000000 14 H 3.174661 2.527682 3.078859 0.000000 15 H 2.622781 3.083219 2.526244 1.769082 0.000000 16 H 3.803808 2.506975 2.496444 1.770798 1.770520 17 C 2.790189 3.474852 2.857355 5.175348 4.773853 18 H 2.601327 4.121900 3.137854 5.408530 4.689653 19 H 3.790158 4.302325 3.862718 6.169415 5.862880 20 H 3.174661 3.089689 2.279118 5.036895 4.578032 16 17 18 19 20 16 H 0.000000 17 C 5.240364 0.000000 18 H 5.466281 1.098319 0.000000 19 H 6.255805 1.096588 1.770556 0.000000 20 H 4.752218 1.095250 1.771563 1.767405 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 2.158713 -1.038169 0.033505 2 6 0 1.075183 -0.013046 -0.333865 3 6 0 -0.305193 -0.482805 0.166848 4 6 0 -1.498811 0.359283 -0.304427 5 6 0 -2.846127 -0.212171 0.150768 6 1 0 3.139622 -0.738050 -0.354126 7 1 0 1.925745 -2.029683 -0.373056 8 1 0 2.249647 -1.138749 1.123114 9 1 0 1.027820 0.045214 -1.432771 10 1 0 -0.460177 -1.521115 -0.162227 11 1 0 -0.294346 -0.513939 1.267714 12 1 0 -1.482818 0.426042 -1.401972 13 1 0 -1.402260 1.388324 0.065249 14 1 0 -2.997708 -1.227629 -0.235931 15 1 0 -2.905128 -0.264379 1.245025 16 1 0 -3.681814 0.405255 -0.198266 17 6 0 1.452116 1.379523 0.195412 18 1 0 1.485330 1.383165 1.293223 19 1 0 2.442361 1.681404 -0.166234 20 1 0 0.738433 2.148453 -0.119191 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5869111 1.6909708 1.4551767 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 4.079376378043 -1.961855817072 0.063315016867 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 4.079376378043 -1.961855817072 0.063315016867 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 4.079376378043 -1.961855817072 0.063315016867 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.079376378043 -1.961855817072 0.063315016867 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.031802069861 -0.024652956157 -0.630912549700 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 2.031802069861 -0.024652956157 -0.630912549700 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 2.031802069861 -0.024652956157 -0.630912549700 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.031802069861 -0.024652956157 -0.630912549700 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.576730415696 -0.912370158037 0.315297089506 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 -0.576730415696 -0.912370158037 0.315297089506 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 -0.576730415696 -0.912370158037 0.315297089506 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.576730415696 -0.912370158037 0.315297089506 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.832341839877 0.678947395454 -0.575284281616 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 -2.832341839877 0.678947395454 -0.575284281616 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 -2.832341839877 0.678947395454 -0.575284281616 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.832341839877 0.678947395454 -0.575284281616 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -5.378399923647 -0.400945453864 0.284910955698 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 -5.378399923647 -0.400945453864 0.284910955698 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 -5.378399923647 -0.400945453864 0.284910955698 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -5.378399923647 -0.400945453864 0.284910955698 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 5.933025981353 -1.394712942019 -0.669200805851 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 5.933025981353 -1.394712942019 -0.669200805851 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 3.639131250201 -3.835545416811 -0.704973554287 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 3.639131250201 -3.835545416811 -0.704973554287 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 4.251215886439 -2.151924648121 2.122378362220 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 4.251215886439 -2.151924648121 2.122378362220 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 1.942299248544 0.085442860272 -2.707544318518 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 1.942299248544 0.085442860272 -2.707544318518 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -0.869607786368 -2.874491540842 -0.306565355607 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -0.869607786368 -2.874491540842 -0.306565355607 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -0.556232596920 -0.971203762369 2.395631708796 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -0.556232596920 -0.971203762369 2.395631708796 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 -2.802119129066 0.805103390648 -2.649343562680 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 -2.802119129066 0.805103390648 -2.649343562680 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 35 S 3 bf 90 - 90 -2.649887037740 2.623551435898 0.123302026507 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 36 S 1 bf 91 - 91 -2.649887037740 2.623551435898 0.123302026507 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 37 S 3 bf 92 - 92 -5.664848065628 -2.319882033623 -0.445844356542 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 38 S 1 bf 93 - 93 -5.664848065628 -2.319882033623 -0.445844356542 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 39 S 3 bf 94 - 94 -5.489895914268 -0.499604041295 2.352755855243 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 40 S 1 bf 95 - 95 -5.489895914268 -0.499604041295 2.352755855243 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 41 S 3 bf 96 - 96 -6.957619739832 0.765820100178 -0.374669344819 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 42 S 1 bf 97 - 97 -6.957619739832 0.765820100178 -0.374669344819 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 43 S 6 bf 98 - 98 2.744100678060 2.606920635007 0.369275953623 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 C17 Shell 44 SP 3 bf 99 - 102 2.744100678060 2.606920635007 0.369275953623 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 C17 Shell 45 SP 1 bf 103 - 106 2.744100678060 2.606920635007 0.369275953623 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 46 D 1 bf 107 - 112 2.744100678060 2.606920635007 0.369275953623 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 47 S 3 bf 113 - 113 2.806867684428 2.613803609957 2.443837026447 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 48 S 1 bf 114 - 114 2.806867684428 2.613803609957 2.443837026447 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 49 S 3 bf 115 - 115 4.615392832742 3.177392587066 -0.314137565415 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 50 S 1 bf 116 - 116 4.615392832742 3.177392587066 -0.314137565415 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 51 S 3 bf 117 - 117 1.395435705654 4.059988529075 -0.225239221755 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 52 S 1 bf 118 - 118 1.395435705654 4.059988529075 -0.225239221755 0.1612777588D+00 0.1000000000D+01 There are 118 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. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 252.5577051559 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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) 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) 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) = -237.084759112 A.U. after 12 cycles Convg = 0.3616D-08 -V/T = 2.0105 S**2 = 0.0000 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18308 -10.17578 -10.17246 -10.17016 -10.16811 Alpha occ. eigenvalues -- -10.16810 -0.80550 -0.75519 -0.67622 -0.66929 Alpha occ. eigenvalues -- -0.58796 -0.55161 -0.46603 -0.43951 -0.43384 Alpha occ. eigenvalues -- -0.41201 -0.39199 -0.37764 -0.37402 -0.35932 Alpha occ. eigenvalues -- -0.34333 -0.32925 -0.31445 -0.31138 -0.30444 Alpha virt. eigenvalues -- 0.08741 0.11080 0.12372 0.13033 0.14993 Alpha virt. eigenvalues -- 0.15866 0.16475 0.16978 0.17940 0.18661 Alpha virt. eigenvalues -- 0.19451 0.19903 0.21730 0.22072 0.23743 Alpha virt. eigenvalues -- 0.25187 0.26761 0.27450 0.28681 0.49574 Alpha virt. eigenvalues -- 0.51295 0.52151 0.52447 0.53652 0.56102 Alpha virt. eigenvalues -- 0.58363 0.63040 0.65726 0.67822 0.69170 Alpha virt. eigenvalues -- 0.71859 0.72983 0.74489 0.80745 0.81563 Alpha virt. eigenvalues -- 0.85668 0.86919 0.88638 0.89958 0.90311 Alpha virt. eigenvalues -- 0.90745 0.91673 0.92241 0.94287 0.95322 Alpha virt. eigenvalues -- 0.96873 0.97036 0.97264 0.99829 1.01140 Alpha virt. eigenvalues -- 1.03438 1.10312 1.27633 1.40884 1.43319 Alpha virt. eigenvalues -- 1.44492 1.46320 1.54729 1.61267 1.69320 Alpha virt. eigenvalues -- 1.73432 1.79057 1.83990 1.84508 1.91002 Alpha virt. eigenvalues -- 1.93407 1.96618 1.98386 2.00320 2.02057 Alpha virt. eigenvalues -- 2.04083 2.10146 2.13962 2.21114 2.24161 Alpha virt. eigenvalues -- 2.24919 2.26291 2.33382 2.35721 2.37878 Alpha virt. eigenvalues -- 2.44821 2.51804 2.53293 2.59275 2.68791 Alpha virt. eigenvalues -- 2.76853 2.80163 4.12371 4.21504 4.29134 Alpha virt. eigenvalues -- 4.33823 4.46893 4.59379 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18308 -10.17578 -10.17246 -10.17016 -10.16811 1 1 C 1S 0.00687 -0.00023 -0.00088 -0.00017 0.93140 2 2S 0.00008 -0.00021 -0.00021 -0.00003 0.04707 3 2PX -0.00002 0.00004 0.00010 0.00002 -0.00001 4 2PY 0.00001 0.00001 0.00001 0.00000 0.00005 5 2PZ 0.00004 -0.00002 -0.00002 0.00000 0.00008 6 3S 0.00533 0.00108 0.00039 0.00015 -0.01652 7 3PX -0.00170 -0.00066 -0.00013 -0.00008 0.00075 8 3PY 0.00158 0.00014 -0.00019 0.00011 -0.00084 9 3PZ -0.00046 0.00004 0.00024 -0.00007 -0.00009 10 4XX -0.00030 -0.00001 -0.00002 -0.00001 -0.00854 11 4YY -0.00030 -0.00006 -0.00004 0.00001 -0.00854 12 4ZZ -0.00015 -0.00006 -0.00007 -0.00001 -0.00848 13 4XY 0.00014 -0.00004 0.00001 0.00000 0.00009 14 4XZ -0.00010 0.00002 -0.00005 0.00000 -0.00005 15 4YZ 0.00010 0.00000 -0.00002 -0.00002 0.00002 16 2 C 1S 0.99313 -0.00014 -0.00960 0.00005 -0.00420 17 2S 0.05038 -0.00005 -0.00068 -0.00018 -0.00029 18 2PX 0.00005 0.00011 0.00003 0.00003 -0.00009 19 2PY 0.00002 -0.00005 0.00005 -0.00003 0.00011 20 2PZ 0.00010 0.00001 -0.00003 0.00000 -0.00001 21 3S -0.02354 -0.00027 0.00438 0.00125 0.00220 22 3PX 0.00027 -0.00023 -0.00212 -0.00082 0.00120 23 3PY 0.00010 0.00059 -0.00101 0.00011 -0.00221 24 3PZ -0.00150 -0.00011 0.00029 0.00012 -0.00011 25 4XX -0.00870 -0.00008 -0.00021 -0.00001 -0.00012 26 4YY -0.00866 -0.00004 -0.00011 -0.00007 -0.00008 27 4ZZ -0.00850 -0.00004 -0.00005 -0.00006 -0.00001 28 4XY -0.00002 0.00002 -0.00010 0.00003 0.00011 29 4XZ 0.00003 -0.00001 0.00011 -0.00003 -0.00003 30 4YZ -0.00001 -0.00001 0.00003 0.00000 0.00007 31 3 C 1S 0.00938 0.03121 0.99253 0.00208 0.00034 32 2S 0.00011 0.00124 0.05023 -0.00002 -0.00002 33 2PX -0.00005 0.00008 0.00000 0.00014 -0.00009 34 2PY -0.00003 -0.00014 0.00003 0.00003 0.00013 35 2PZ 0.00006 0.00008 0.00002 -0.00004 -0.00004 36 3S 0.00595 0.00475 -0.02032 -0.00018 -0.00039 37 3PX 0.00261 -0.00213 0.00002 -0.00090 0.00080 38 3PY 0.00102 0.00156 -0.00102 -0.00047 -0.00092 39 3PZ -0.00080 -0.00092 0.00072 0.00045 0.00052 40 4XX -0.00036 -0.00054 -0.00896 -0.00007 0.00000 41 4YY -0.00025 -0.00052 -0.00885 -0.00006 -0.00002 42 4ZZ -0.00023 -0.00043 -0.00882 -0.00008 -0.00003 43 4XY -0.00006 0.00011 0.00002 -0.00003 0.00001 44 4XZ 0.00012 -0.00007 0.00003 0.00003 -0.00001 45 4YZ 0.00004 0.00008 0.00006 -0.00001 0.00000 46 4 C 1S -0.00019 0.99240 -0.03142 -0.01888 0.00008 47 2S -0.00005 0.05013 -0.00190 -0.00117 -0.00019 48 2PX -0.00011 -0.00006 -0.00003 0.00016 0.00001 49 2PY -0.00001 -0.00001 0.00010 0.00009 -0.00001 50 2PZ 0.00006 0.00001 -0.00005 -0.00007 0.00001 51 3S -0.00039 -0.02029 0.00573 0.00457 0.00146 52 3PX 0.00026 -0.00009 0.00198 -0.00208 0.00077 53 3PY 0.00043 0.00105 -0.00134 -0.00078 -0.00025 54 3PZ -0.00054 -0.00070 0.00066 0.00061 0.00009 55 4XX -0.00008 -0.00900 0.00001 -0.00016 0.00000 56 4YY -0.00005 -0.00887 0.00003 0.00000 -0.00006 57 4ZZ -0.00003 -0.00881 0.00013 0.00003 -0.00006 58 4XY 0.00000 0.00004 0.00014 -0.00009 -0.00003 59 4XZ -0.00001 -0.00001 -0.00008 0.00007 0.00002 60 4YZ -0.00002 0.00007 0.00009 0.00006 0.00000 61 5 C 1S -0.00015 0.01856 -0.00273 0.99276 0.00013 62 2S -0.00019 0.00065 -0.00029 0.04996 0.00000 63 2PX -0.00004 -0.00004 -0.00011 0.00001 -0.00003 64 2PY 0.00002 -0.00006 0.00003 -0.00004 0.00000 65 2PZ -0.00003 0.00005 -0.00001 0.00003 0.00000 66 3S 0.00104 0.00476 0.00022 -0.01731 0.00001 67 3PX 0.00073 0.00198 0.00001 -0.00107 0.00008 68 3PY -0.00009 0.00081 -0.00021 -0.00016 0.00009 69 3PZ 0.00014 -0.00068 0.00017 0.00018 -0.00003 70 4XX 0.00001 -0.00050 -0.00002 -0.00918 -0.00001 71 4YY -0.00008 -0.00035 -0.00001 -0.00909 0.00000 72 4ZZ -0.00006 -0.00031 -0.00005 -0.00909 -0.00001 73 4XY 0.00002 -0.00013 -0.00002 -0.00006 0.00000 74 4XZ -0.00001 0.00010 0.00001 0.00005 0.00000 75 4YZ 0.00002 0.00008 -0.00005 0.00001 -0.00001 76 6 H 1S -0.00017 -0.00001 -0.00001 -0.00001 -0.00003 77 2S -0.00016 0.00018 0.00025 0.00004 0.00257 78 7 H 1S -0.00017 -0.00007 0.00000 -0.00001 -0.00003 79 2S -0.00013 -0.00010 -0.00036 0.00005 0.00237 80 8 H 1S -0.00020 -0.00008 -0.00002 -0.00001 0.00004 81 2S -0.00002 -0.00004 -0.00031 0.00005 0.00279 82 9 H 1S 0.00018 0.00001 -0.00020 -0.00006 -0.00010 83 2S 0.00296 -0.00023 -0.00010 -0.00005 -0.00007 84 10 H 1S -0.00014 -0.00015 0.00008 -0.00006 -0.00005 85 2S -0.00013 0.00013 0.00288 -0.00028 -0.00041 86 11 H 1S -0.00021 -0.00017 0.00009 -0.00004 -0.00004 87 2S 0.00002 0.00021 0.00295 -0.00033 -0.00028 88 12 H 1S -0.00003 0.00008 -0.00020 -0.00015 -0.00008 89 2S -0.00041 0.00290 -0.00010 0.00000 -0.00005 90 13 H 1S 0.00003 0.00005 -0.00018 -0.00014 -0.00005 91 2S -0.00029 0.00305 -0.00007 0.00000 -0.00007 92 14 H 1S -0.00008 -0.00019 0.00001 -0.00002 -0.00001 93 2S -0.00001 0.00003 -0.00031 0.00281 0.00008 94 15 H 1S -0.00009 -0.00018 0.00000 -0.00002 -0.00001 95 2S -0.00011 0.00005 -0.00029 0.00280 0.00004 96 16 H 1S 0.00000 -0.00016 -0.00002 -0.00007 -0.00001 97 2S 0.00021 -0.00015 0.00028 0.00256 0.00006 98 17 C 1S 0.00683 -0.00014 -0.00124 -0.00006 -0.34422 99 2S 0.00006 0.00002 -0.00038 0.00000 -0.01764 100 2PX -0.00001 0.00003 0.00013 0.00004 -0.00008 101 2PY -0.00002 -0.00002 0.00008 0.00003 0.00011 102 2PZ 0.00003 0.00005 -0.00005 0.00001 -0.00005 103 3S 0.00546 -0.00006 0.00124 -0.00027 0.00701 104 3PX -0.00063 0.00007 -0.00064 0.00003 0.00029 105 3PY -0.00226 0.00030 -0.00035 -0.00002 -0.00090 106 3PZ -0.00070 -0.00011 0.00030 0.00004 0.00021 107 4XX -0.00019 -0.00003 -0.00007 -0.00001 0.00307 108 4YY -0.00038 0.00000 -0.00006 0.00000 0.00315 109 4ZZ -0.00018 -0.00003 -0.00011 -0.00001 0.00304 110 4XY -0.00006 -0.00003 0.00004 -0.00002 0.00000 111 4XZ -0.00003 0.00000 -0.00003 -0.00001 0.00003 112 4YZ -0.00016 -0.00001 0.00002 0.00001 0.00002 113 18 H 1S -0.00021 0.00006 -0.00011 0.00000 -0.00009 114 2S -0.00003 0.00000 -0.00040 0.00002 -0.00133 115 19 H 1S -0.00017 0.00000 -0.00001 0.00001 -0.00006 116 2S -0.00015 -0.00010 0.00044 0.00008 -0.00121 117 20 H 1S -0.00019 0.00002 -0.00005 0.00000 0.00003 118 2S -0.00008 -0.00036 -0.00038 0.00011 -0.00058 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.16810 -0.80550 -0.75519 -0.67622 -0.66929 1 1 C 1S 0.34406 -0.07168 0.07387 0.12735 -0.08167 2 2S 0.01705 0.13469 -0.14014 -0.24599 0.15732 3 2PX -0.00003 -0.03414 0.01715 -0.00230 0.02813 4 2PY -0.00012 0.03014 -0.02440 0.02865 0.00205 5 2PZ -0.00002 -0.00710 0.00564 0.00093 0.00101 6 3S -0.00478 0.10257 -0.11776 -0.23472 0.15442 7 3PX 0.00027 -0.00467 0.00127 -0.00359 0.01023 8 3PY 0.00045 0.00415 -0.00424 0.01315 -0.00019 9 3PZ 0.00029 -0.00120 0.00102 -0.00080 0.00091 10 4XX -0.00323 0.00201 -0.00054 0.00034 -0.00229 11 4YY -0.00319 0.00151 -0.00118 0.00222 0.00024 12 4ZZ -0.00325 -0.00131 0.00068 -0.00121 0.00082 13 4XY 0.00000 -0.00358 0.00175 -0.00344 0.00245 14 4XZ 0.00000 0.00109 -0.00039 0.00059 -0.00112 15 4YZ 0.00004 -0.00097 0.00058 -0.00127 0.00031 16 2 C 1S -0.00905 -0.12343 0.07525 0.00052 0.00731 17 2S -0.00052 0.23352 -0.14426 -0.00116 -0.01485 18 2PX -0.00003 -0.01340 -0.05129 -0.02059 0.11990 19 2PY -0.00007 -0.00394 -0.00600 0.14460 0.01805 20 2PZ -0.00004 0.02042 -0.00975 0.00835 -0.00224 21 3S 0.00382 0.17782 -0.11725 0.00072 -0.01089 22 3PX 0.00101 -0.00238 -0.01178 -0.00537 0.03025 23 3PY 0.00143 -0.00187 -0.00238 0.03794 0.00632 24 3PZ 0.00018 0.00285 0.00020 0.00348 0.00002 25 4XX -0.00017 0.00085 0.00440 -0.00630 -0.00476 26 4YY -0.00030 -0.00137 -0.00188 0.00565 0.00587 27 4ZZ -0.00004 -0.00239 0.00106 0.00074 -0.00043 28 4XY -0.00001 0.00087 0.00237 0.00889 -0.00625 29 4XZ -0.00004 -0.00070 -0.00270 -0.00025 0.00574 30 4YZ -0.00008 -0.00023 -0.00080 0.00742 0.00160 31 3 C 1S 0.00124 -0.10963 -0.03779 0.02294 0.12426 32 2S -0.00031 0.20637 0.07162 -0.04488 -0.24176 33 2PX -0.00011 0.01847 -0.08502 -0.00914 -0.00137 34 2PY -0.00012 0.02355 0.01343 0.03253 0.00376 35 2PZ -0.00004 -0.01713 -0.00415 0.00119 0.00162 36 3S 0.00135 0.15694 0.06113 -0.03970 -0.22776 37 3PX 0.00067 0.00283 -0.02106 -0.00597 -0.00137 38 3PY 0.00053 0.00135 0.00307 0.01215 0.00705 39 3PZ 0.00030 -0.00229 -0.00015 -0.00034 -0.00319 40 4XX -0.00007 0.00382 -0.00091 0.00008 0.00668 41 4YY -0.00011 -0.00134 0.00094 0.00076 0.00008 42 4ZZ -0.00015 -0.00184 -0.00051 -0.00015 -0.00082 43 4XY 0.00003 0.00055 -0.00620 0.00151 -0.00071 44 4XZ -0.00002 -0.00094 0.00443 0.00044 -0.00031 45 4YZ 0.00001 -0.00076 -0.00062 -0.00110 -0.00105 46 4 C 1S 0.00014 -0.08203 -0.12175 -0.00383 0.01026 47 2S 0.00000 0.15480 0.23223 0.00883 -0.01985 48 2PX -0.00004 0.02292 -0.03583 -0.00370 -0.13013 49 2PY -0.00002 -0.02172 -0.02213 0.01273 0.01512 50 2PZ -0.00004 0.01286 0.01583 -0.00075 0.00054 51 3S 0.00003 0.11778 0.19166 -0.00174 -0.01966 52 3PX -0.00008 0.00585 -0.00929 0.00198 -0.03422 53 3PY 0.00002 -0.00255 -0.00036 0.00452 0.00395 54 3PZ 0.00004 0.00172 0.00040 -0.00258 0.00004 55 4XX -0.00006 0.00223 0.00027 -0.00008 0.00268 56 4YY 0.00001 -0.00032 -0.00111 -0.00021 -0.00172 57 4ZZ -0.00005 -0.00136 -0.00127 0.00021 -0.00012 58 4XY -0.00003 -0.00221 0.00239 0.00153 0.00995 59 4XZ 0.00000 0.00116 -0.00191 -0.00029 -0.00648 60 4YZ 0.00000 -0.00095 -0.00048 0.00062 0.00071 61 5 C 1S 0.00011 -0.04539 -0.11466 -0.00396 -0.12560 62 2S -0.00002 0.08520 0.21782 0.00718 0.24309 63 2PX -0.00001 0.02824 0.04246 -0.00092 -0.03204 64 2PY 0.00001 0.00753 0.01524 0.00283 0.00027 65 2PZ 0.00001 -0.00662 -0.01259 -0.00043 0.00237 66 3S 0.00003 0.06685 0.18236 0.01184 0.23462 67 3PX 0.00009 0.00475 0.00556 0.00080 -0.01378 68 3PY -0.00007 0.00133 0.00208 0.00126 -0.00217 69 3PZ -0.00004 -0.00122 -0.00143 -0.00110 0.00214 70 4XX 0.00001 0.00277 0.00316 0.00001 -0.00425 71 4YY -0.00001 -0.00057 -0.00067 0.00009 0.00121 72 4ZZ -0.00001 -0.00073 -0.00092 -0.00001 0.00121 73 4XY 0.00000 0.00151 0.00182 0.00025 -0.00225 74 4XZ -0.00001 -0.00126 -0.00151 -0.00002 0.00192 75 4YZ 0.00000 -0.00043 -0.00061 -0.00010 0.00038 76 6 H 1S -0.00008 0.03545 -0.04358 -0.08416 0.06656 77 2S 0.00057 0.00596 -0.00924 -0.02217 0.02116 78 7 H 1S -0.00002 0.03641 -0.03980 -0.09740 0.05226 79 2S 0.00128 0.00662 -0.00800 -0.02853 0.01325 80 8 H 1S -0.00009 0.03800 -0.04238 -0.08706 0.05694 81 2S 0.00067 0.00732 -0.00943 -0.02361 0.01593 82 9 H 1S -0.00021 0.06455 -0.04117 -0.00018 -0.00599 83 2S -0.00002 0.00987 -0.00603 0.00041 -0.00221 84 10 H 1S -0.00002 0.05721 0.02332 -0.02866 -0.08478 85 2S 0.00031 0.00886 0.00552 -0.01136 -0.01986 86 11 H 1S -0.00011 0.05791 0.02100 -0.01523 -0.08289 87 2S -0.00042 0.01033 0.00383 -0.00377 -0.01991 88 12 H 1S 0.00005 0.04314 0.06797 0.00352 -0.00763 89 2S -0.00007 0.00806 0.01197 0.00140 -0.00236 90 13 H 1S -0.00001 0.04373 0.06746 0.00996 -0.00536 91 2S -0.00014 0.00809 0.01107 0.01001 0.00024 92 14 H 1S -0.00002 0.02380 0.06539 0.00145 0.08723 93 2S -0.00003 0.00469 0.01439 -0.00039 0.02364 94 15 H 1S -0.00001 0.02384 0.06536 0.00232 0.08753 95 2S 0.00005 0.00453 0.01405 0.00047 0.02425 96 16 H 1S 0.00000 0.02141 0.06401 0.00357 0.09603 97 2S 0.00005 0.00311 0.01274 0.00058 0.02917 98 17 C 1S 0.93133 -0.07304 0.06606 -0.15057 -0.04711 99 2S 0.04681 0.13705 -0.12498 0.29064 0.09143 100 2PX -0.00002 -0.01360 -0.00262 -0.00445 0.02595 101 2PY 0.00002 -0.04251 0.02855 0.02833 0.00561 102 2PZ 0.00003 -0.01222 0.00850 0.00253 0.00092 103 3S -0.01552 0.10601 -0.10650 0.27716 0.08549 104 3PX 0.00029 -0.00257 -0.00234 -0.00101 0.01071 105 3PY 0.00053 -0.00652 0.00315 0.01511 0.00308 106 3PZ 0.00024 -0.00238 0.00137 0.00248 0.00120 107 4XX -0.00855 -0.00079 0.00111 0.00173 -0.00003 108 4YY -0.00860 0.00411 -0.00239 -0.00446 -0.00107 109 4ZZ -0.00857 -0.00095 0.00049 0.00102 0.00042 110 4XY -0.00004 0.00182 -0.00026 -0.00141 -0.00218 111 4XZ 0.00000 0.00063 0.00008 -0.00027 -0.00107 112 4YZ -0.00006 0.00213 -0.00113 -0.00244 -0.00067 113 18 H 1S -0.00005 0.03866 -0.03777 0.10307 0.03300 114 2S 0.00253 0.00807 -0.00788 0.02835 0.00898 115 19 H 1S -0.00006 0.03621 -0.04009 0.10332 0.04287 116 2S 0.00241 0.00618 -0.00833 0.02821 0.01419 117 20 H 1S -0.00007 0.03782 -0.03297 0.11212 0.02680 118 2S 0.00271 0.00726 -0.00326 0.03152 0.00754 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.58796 -0.55161 -0.46603 -0.43951 -0.43384 1 1 C 1S -0.05632 0.04139 0.00292 -0.00236 0.01030 2 2S 0.11069 -0.08335 -0.00585 0.00506 -0.01995 3 2PX 0.07065 -0.06831 -0.04320 0.12505 0.01400 4 2PY -0.03650 0.07889 0.06190 0.04320 0.24221 5 2PZ 0.01715 -0.07229 0.10400 -0.12556 0.05882 6 3S 0.12355 -0.08530 -0.00359 0.00032 -0.02979 7 3PX 0.02429 -0.02177 -0.01682 0.05633 0.00758 8 3PY -0.01043 0.02607 0.02310 0.01636 0.11006 9 3PZ 0.00662 -0.02870 0.04370 -0.05608 0.02811 10 4XX -0.00294 0.00290 -0.00100 0.00377 0.00252 11 4YY -0.00086 0.00264 -0.00201 0.00083 -0.00420 12 4ZZ 0.00246 -0.00400 0.00284 -0.00431 -0.00021 13 4XY 0.00565 -0.00768 -0.00550 0.00407 -0.00643 14 4XZ -0.00240 0.00425 -0.00117 -0.00299 -0.00266 15 4YZ 0.00152 -0.00434 -0.00004 -0.00329 -0.00650 16 2 C 1S 0.06176 -0.11110 -0.02610 0.00398 -0.01881 17 2S -0.12340 0.23030 0.05719 -0.01026 0.04243 18 2PX 0.06124 0.00796 -0.00990 0.08725 0.18498 19 2PY 0.02411 0.01990 0.02994 0.08051 0.03372 20 2PZ 0.00942 -0.13743 0.17864 -0.14777 0.10060 21 3S -0.13401 0.22733 0.05584 -0.00026 0.03754 22 3PX 0.02013 -0.00037 -0.00128 0.04435 0.07698 23 3PY 0.00944 0.00916 0.01422 0.03017 0.01686 24 3PZ 0.00328 -0.05309 0.06833 -0.06413 0.04268 25 4XX 0.00322 -0.00932 -0.00113 0.00038 0.00215 26 4YY 0.00567 -0.00974 -0.00273 -0.00177 -0.00437 27 4ZZ -0.00177 0.00664 -0.00297 0.00477 -0.00239 28 4XY -0.00536 -0.00210 -0.00321 -0.00158 0.00308 29 4XZ 0.00367 0.00219 -0.00221 -0.00172 0.00538 30 4YZ 0.00148 -0.00052 0.00041 0.00037 0.00128 31 3 C 1S 0.04768 0.07196 0.01054 -0.00667 0.00492 32 2S -0.09586 -0.14615 -0.02158 0.01257 -0.01324 33 2PX -0.10720 0.07201 0.10673 -0.15560 -0.08208 34 2PY 0.07080 0.08689 0.14987 0.04849 -0.04386 35 2PZ -0.02625 -0.11498 0.16585 0.08038 0.04949 36 3S -0.09448 -0.15097 -0.02320 0.02684 0.00427 37 3PX -0.02451 0.02052 0.04629 -0.07052 -0.03511 38 3PY 0.02515 0.03197 0.06265 0.01991 -0.01574 39 3PZ -0.01107 -0.04589 0.07062 0.03400 0.01707 40 4XX 0.00266 0.01104 0.00352 -0.00231 0.00359 41 4YY 0.00221 -0.00158 -0.00709 -0.00102 -0.00233 42 4ZZ -0.00185 -0.00451 0.00443 0.00330 0.00119 43 4XY -0.00924 0.00057 -0.00059 -0.00446 0.00035 44 4XZ 0.00608 -0.00478 -0.00217 -0.00338 0.00559 45 4YZ -0.00353 -0.00531 -0.00286 -0.00028 0.00107 46 4 C 1S -0.12177 -0.03639 -0.00308 -0.00301 -0.01944 47 2S 0.24413 0.07505 0.00516 0.00879 0.04201 48 2PX 0.03263 -0.02655 -0.01104 0.05266 -0.05636 49 2PY 0.08728 0.07808 0.17399 -0.02235 -0.11879 50 2PZ -0.05297 -0.07399 0.13619 0.23122 -0.03826 51 3S 0.25004 0.07272 0.01495 -0.00502 0.04859 52 3PX 0.01390 -0.00610 -0.00539 0.02546 -0.03826 53 3PY 0.03433 0.03204 0.07072 -0.00012 -0.05069 54 3PZ -0.02074 -0.02711 0.05959 0.09915 -0.01905 55 4XX -0.01423 -0.00335 0.00046 -0.00069 -0.00282 56 4YY 0.00116 -0.00162 0.00376 0.00518 -0.00325 57 4ZZ 0.00433 0.00307 -0.00316 -0.00790 0.00258 58 4XY -0.00028 0.00375 0.00272 -0.00151 0.00126 59 4XZ 0.00193 -0.00317 0.00128 -0.00081 0.00087 60 4YZ 0.00481 0.00439 0.00443 -0.00164 -0.00389 61 5 C 1S 0.08721 0.00592 -0.00221 0.00257 0.00595 62 2S -0.17341 -0.01288 0.00461 -0.00584 -0.01071 63 2PX 0.10570 0.00252 -0.02667 0.10244 0.11019 64 2PY 0.06395 0.03737 0.10981 -0.00626 -0.06166 65 2PZ -0.04657 -0.03211 0.08864 0.19228 -0.07625 66 3S -0.18051 -0.00635 0.00372 -0.00089 -0.02648 67 3PX 0.03636 -0.00037 -0.01391 0.04989 0.04691 68 3PY 0.02280 0.01613 0.04690 -0.00292 -0.03199 69 3PZ -0.01725 -0.01198 0.03684 0.08599 -0.03063 70 4XX 0.00850 0.00107 0.00029 -0.00055 0.00155 71 4YY -0.00225 0.00032 -0.00288 -0.00656 0.00062 72 4ZZ -0.00366 -0.00089 0.00277 0.00657 -0.00370 73 4XY 0.00754 0.00185 0.00091 0.00423 0.00333 74 4XZ -0.00582 -0.00188 0.00328 0.00035 -0.00360 75 4YZ -0.00306 -0.00175 -0.00346 0.00104 0.00232 76 6 H 1S 0.06504 -0.04174 -0.03718 0.10241 0.02610 77 2S 0.02772 -0.02287 -0.02989 0.07963 0.02442 78 7 H 1S 0.04806 -0.04992 -0.05356 -0.00975 -0.15429 79 2S 0.01853 -0.02804 -0.04315 -0.00922 -0.11477 80 8 H 1S 0.05496 -0.07689 0.05162 -0.06791 0.01331 81 2S 0.02116 -0.04243 0.03900 -0.05315 0.01461 82 9 H 1S -0.05001 0.15777 -0.07602 0.07998 -0.04423 83 2S -0.01567 0.07811 -0.06307 0.05642 -0.03667 84 10 H 1S -0.05712 -0.08764 -0.12821 -0.02405 0.01289 85 2S -0.02471 -0.04587 -0.09569 -0.02383 0.00391 86 11 H 1S -0.04999 -0.11688 0.08402 0.05072 0.02391 87 2S -0.02082 -0.06077 0.06607 0.03534 0.01917 88 12 H 1S 0.11950 0.06964 -0.06931 -0.13071 0.03566 89 2S 0.04675 0.03986 -0.05211 -0.09666 0.01890 90 13 H 1S 0.12498 0.05063 0.11880 0.03882 -0.06534 91 2S 0.05112 0.02026 0.08265 0.02445 -0.06326 92 14 H 1S -0.09409 -0.01742 -0.07232 -0.04792 0.03515 93 2S -0.04052 -0.01058 -0.05497 -0.03597 0.02942 94 15 H 1S -0.09299 -0.02269 0.05061 0.10772 -0.05209 95 2S -0.03923 -0.01515 0.03751 0.08327 -0.03831 96 16 H 1S -0.08118 0.00872 0.03195 -0.08622 -0.06154 97 2S -0.03406 0.00343 0.02142 -0.06377 -0.04417 98 17 C 1S -0.02724 0.05291 0.01815 0.00531 0.00612 99 2S 0.05401 -0.10523 -0.03588 -0.01045 -0.01043 100 2PX 0.01856 -0.03428 -0.07830 0.05149 0.18180 101 2PY 0.04812 -0.10498 -0.12801 0.00578 -0.19616 102 2PZ 0.01593 -0.08898 0.07175 -0.14365 0.04171 103 3S 0.05508 -0.11805 -0.05141 -0.01879 -0.02193 104 3PX 0.00556 -0.01040 -0.03831 0.01599 0.08695 105 3PY 0.01036 -0.03530 -0.05534 0.00263 -0.08509 106 3PZ 0.00754 -0.03312 0.03434 -0.06251 0.02011 107 4XX 0.00226 -0.00293 -0.00643 0.00488 -0.00345 108 4YY -0.00396 0.00785 0.00460 0.00017 0.00055 109 4ZZ 0.00084 -0.00319 0.00068 -0.00565 0.00167 110 4XY -0.00288 0.00362 0.00263 -0.00017 0.00784 111 4XZ -0.00077 0.00231 0.00177 -0.00205 -0.00622 112 4YZ -0.00262 0.00793 0.00078 0.00279 0.00412 113 18 H 1S 0.02859 -0.08867 0.02438 -0.08886 0.02283 114 2S 0.01167 -0.04737 0.02501 -0.06512 0.01964 115 19 H 1S 0.03326 -0.05855 -0.08962 0.05385 0.05286 116 2S 0.01740 -0.03027 -0.05835 0.04998 0.04149 117 20 H 1S 0.03317 -0.05412 -0.04564 0.00311 -0.16855 118 2S 0.02370 -0.02254 -0.02510 0.00273 -0.12785 16 17 18 19 20 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.41201 -0.39199 -0.37764 -0.37402 -0.35932 1 1 C 1S 0.00868 -0.00198 -0.00038 0.00313 0.00114 2 2S -0.01661 0.00474 -0.00104 -0.00706 -0.00191 3 2PX -0.16472 -0.22798 -0.10349 0.10476 -0.10153 4 2PY 0.01001 -0.08641 -0.02114 0.06577 -0.11014 5 2PZ -0.11130 -0.00266 0.32233 0.08756 -0.05457 6 3S -0.03112 0.00646 0.01430 -0.00456 -0.00027 7 3PX -0.08376 -0.09812 -0.05616 0.05243 -0.05098 8 3PY 0.00556 -0.03858 -0.00998 0.04338 -0.04945 9 3PZ -0.04691 -0.00322 0.15790 0.04551 -0.02662 10 4XX -0.00026 -0.00870 -0.01185 0.00395 -0.00472 11 4YY 0.00476 0.00733 -0.00505 -0.00747 0.00828 12 4ZZ -0.00737 -0.00077 0.01722 0.00488 -0.00346 13 4XY -0.00307 -0.00494 -0.00455 0.00140 0.00029 14 4XZ 0.00405 0.00737 0.00674 -0.00140 0.00234 15 4YZ 0.00151 0.00467 -0.00379 -0.00313 0.00513 16 2 C 1S 0.00175 -0.01823 -0.00320 0.01091 0.00810 17 2S -0.00074 0.03779 0.00655 -0.02350 -0.01565 18 2PX 0.09754 0.02453 -0.00381 -0.08194 -0.02026 19 2PY -0.16911 -0.10173 0.03855 -0.03128 -0.04908 20 2PZ -0.03193 0.01706 0.00487 -0.01300 0.02455 21 3S -0.02672 0.06418 0.01400 -0.03541 -0.03631 22 3PX 0.05162 -0.00516 -0.01256 -0.04910 -0.00392 23 3PY -0.06973 -0.05622 0.02992 -0.01402 -0.00815 24 3PZ -0.02290 0.01095 0.00247 -0.01406 0.00561 25 4XX -0.00242 -0.00605 -0.00402 0.00951 0.00462 26 4YY 0.00260 0.00212 0.00469 -0.00751 -0.00141 27 4ZZ 0.00051 0.00062 -0.00107 -0.00039 -0.00261 28 4XY 0.00281 -0.00421 0.00486 0.00520 0.00154 29 4XZ -0.00024 0.00351 0.00489 0.00543 -0.00309 30 4YZ -0.00279 0.00185 -0.00993 0.00163 -0.00202 31 3 C 1S 0.00122 0.03645 0.00742 -0.01805 -0.01010 32 2S -0.00883 -0.06975 -0.01373 0.04065 0.02271 33 2PX 0.04735 -0.01516 0.00280 -0.00757 0.02829 34 2PY -0.19183 0.01785 -0.05300 0.00108 0.17601 35 2PZ 0.05432 -0.08884 -0.03264 -0.24494 0.07137 36 3S 0.02912 -0.14447 -0.03207 0.04157 0.02928 37 3PX 0.02890 -0.01158 0.00293 -0.00074 0.03171 38 3PY -0.07787 0.00480 -0.04264 -0.00540 0.07753 39 3PZ 0.01527 -0.03462 -0.01041 -0.12019 0.03274 40 4XX -0.00265 0.01228 0.00173 -0.00173 -0.00124 41 4YY 0.00458 -0.00101 0.00254 0.00761 -0.00769 42 4ZZ 0.00198 -0.00807 -0.00243 -0.01106 0.00582 43 4XY -0.00233 -0.00317 -0.00001 -0.00054 -0.00600 44 4XZ -0.00299 -0.00113 0.00021 0.00070 0.00017 45 4YZ 0.00580 0.00116 0.00018 0.00041 -0.00617 46 4 C 1S -0.00559 -0.02250 -0.00274 0.00594 -0.00061 47 2S 0.01227 0.04804 0.00506 -0.01582 -0.00503 48 2PX -0.15058 -0.03986 -0.03439 0.18237 0.20158 49 2PY 0.11852 -0.07156 -0.00388 0.03434 0.11159 50 2PZ 0.04002 0.07434 0.00602 -0.05820 -0.04116 51 3S 0.01201 0.06883 0.01730 -0.00143 0.03546 52 3PX -0.08319 -0.00665 -0.00393 0.07562 0.08444 53 3PY 0.05378 -0.03965 0.00038 0.00945 0.05247 54 3PZ 0.02169 0.03590 0.00017 -0.02442 -0.00537 55 4XX -0.00250 -0.00421 -0.00127 -0.00065 -0.00470 56 4YY 0.00438 0.00127 0.00051 -0.00012 0.00360 57 4ZZ -0.00064 -0.00194 0.00008 0.00301 0.00347 58 4XY -0.00093 0.00483 0.00028 -0.00967 0.00005 59 4XZ -0.00355 -0.00601 -0.00317 -0.00510 0.00716 60 4YZ 0.00343 -0.00160 -0.00030 0.00152 0.00216 61 5 C 1S 0.00401 -0.00274 -0.00088 0.00455 0.00894 62 2S -0.00609 0.00595 0.00133 -0.01028 -0.01973 63 2PX 0.00868 0.23390 0.05192 -0.15130 -0.16152 64 2PY 0.23728 -0.13963 0.01810 0.06865 -0.20331 65 2PZ 0.00732 0.15594 0.06059 0.25218 -0.00654 66 3S -0.02727 0.01382 0.00860 -0.01930 -0.03844 67 3PX 0.00291 0.10343 0.02702 -0.07673 -0.08483 68 3PY 0.10477 -0.06249 0.01109 0.03706 -0.10287 69 3PZ 0.00925 0.07371 0.03000 0.12647 -0.00520 70 4XX 0.00564 -0.00668 -0.00100 -0.00309 -0.00653 71 4YY -0.00632 -0.00334 -0.00311 -0.00794 0.01083 72 4ZZ -0.00099 0.00790 0.00323 0.01509 0.00078 73 4XY -0.00230 0.01174 0.00169 -0.00690 0.00063 74 4XZ 0.00087 -0.00702 -0.00197 0.00070 0.00383 75 4YZ -0.00785 0.00455 -0.00093 -0.00417 0.00606 76 6 H 1S -0.07034 -0.14713 -0.13973 0.05265 -0.06567 77 2S -0.04494 -0.13186 -0.11744 0.04792 -0.05117 78 7 H 1S 0.03622 0.08499 -0.05187 -0.07850 0.09405 79 2S 0.03838 0.07108 -0.04609 -0.06007 0.08215 80 8 H 1S -0.08511 -0.00605 0.20531 0.05593 -0.03731 81 2S -0.06396 -0.00511 0.17010 0.04689 -0.03308 82 9 H 1S 0.00961 0.00272 0.00144 -0.00062 -0.02537 83 2S 0.00487 -0.00349 -0.00071 0.00219 -0.01962 84 10 H 1S 0.09337 -0.02332 0.03018 0.06338 -0.11377 85 2S 0.07181 0.00135 0.02185 0.04097 -0.09718 86 11 H 1S 0.03292 -0.09001 -0.02729 -0.13694 0.05619 87 2S 0.02446 -0.05634 -0.02101 -0.11230 0.04651 88 12 H 1S -0.01587 -0.02743 -0.00105 0.03484 0.03379 89 2S -0.01318 -0.03034 -0.00137 0.03106 0.03227 90 13 H 1S 0.07046 -0.00579 0.00041 0.00666 0.06466 91 2S 0.05113 -0.00731 -0.00407 0.00255 0.03794 92 14 H 1S -0.14028 0.02989 -0.02864 -0.09277 0.13472 93 2S -0.10796 0.02282 -0.02304 -0.07615 0.11958 94 15 H 1S -0.00577 0.09813 0.03833 0.16459 -0.00112 95 2S -0.00255 0.07760 0.03113 0.13869 0.00488 96 16 H 1S 0.07403 -0.19650 -0.03188 0.04437 -0.00355 97 2S 0.06436 -0.17174 -0.02819 0.03912 -0.00137 98 17 C 1S -0.00445 -0.00481 -0.00066 0.00329 0.00475 99 2S 0.00765 0.00784 0.00294 -0.00779 -0.00935 100 2PX 0.19560 -0.01621 0.05146 0.12066 0.27020 101 2PY 0.07047 -0.00556 0.05286 -0.01627 -0.00158 102 2PZ 0.02398 0.16116 -0.27766 0.13246 -0.05555 103 3S 0.02018 0.02918 -0.00708 -0.00644 -0.02546 104 3PX 0.08794 -0.00437 0.03487 0.06421 0.12310 105 3PY 0.03100 0.00094 0.02825 -0.01730 -0.00485 106 3PZ 0.01035 0.07344 -0.13603 0.06787 -0.02058 107 4XX 0.00490 -0.00633 0.01006 0.00041 0.01105 108 4YY -0.00448 -0.00185 0.00535 -0.00670 -0.00626 109 4ZZ 0.00208 0.00911 -0.01603 0.00779 -0.00366 110 4XY 0.00273 -0.00051 0.00024 0.00541 0.01264 111 4XZ -0.00663 0.00119 -0.00205 -0.00191 -0.00894 112 4YZ -0.00153 0.00044 -0.00310 0.00086 -0.00104 113 18 H 1S 0.02199 0.10706 -0.18005 0.08593 -0.03806 114 2S 0.01422 0.08500 -0.15038 0.07166 -0.03493 115 19 H 1S 0.11943 -0.04585 0.09910 0.03942 0.17632 116 2S 0.09127 -0.05142 0.07749 0.03826 0.16654 117 20 H 1S -0.04793 -0.02228 0.05705 -0.08759 -0.11202 118 2S -0.03981 -0.02438 0.05266 -0.06755 -0.08778 21 22 23 24 25 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.34333 -0.32925 -0.31445 -0.31138 -0.30444 1 1 C 1S -0.01132 0.00024 -0.00825 0.01970 0.02294 2 2S 0.02301 -0.00027 0.01610 -0.04126 -0.04750 3 2PX -0.01416 0.01533 -0.05805 0.05794 0.22145 4 2PY 0.24750 0.06831 -0.00546 -0.15418 -0.09284 5 2PZ -0.04202 0.13170 -0.10823 0.07312 -0.00959 6 3S 0.05519 -0.00628 0.04655 -0.08507 -0.10675 7 3PX -0.01960 0.01166 -0.02937 0.02886 0.11382 8 3PY 0.12145 0.03515 0.00588 -0.07530 -0.05860 9 3PZ -0.02199 0.06171 -0.03770 0.03930 0.01014 10 4XX 0.01077 -0.00007 0.00004 -0.01007 0.01253 11 4YY -0.01106 -0.01039 0.01004 0.00774 -0.00439 12 4ZZ -0.00465 0.01038 -0.01229 0.00723 -0.00203 13 4XY -0.00423 -0.00114 -0.00115 0.00395 0.00708 14 4XZ -0.00259 0.00442 -0.00380 0.00212 -0.00721 15 4YZ -0.00644 -0.00619 0.00640 0.00112 0.00313 16 2 C 1S 0.00262 0.00039 -0.00648 0.01001 -0.00972 17 2S -0.00180 -0.00540 0.02401 -0.02325 0.02000 18 2PX 0.08873 -0.04980 0.06652 0.07388 -0.30240 19 2PY -0.18210 -0.11541 0.08600 0.24523 0.03969 20 2PZ 0.04860 -0.15940 0.25348 -0.13517 0.06537 21 3S -0.02537 0.01313 -0.00714 -0.03999 0.04884 22 3PX 0.03607 -0.02032 0.02681 0.03144 -0.12570 23 3PY -0.06523 -0.05459 0.02571 0.09874 0.00227 24 3PZ 0.01404 -0.07839 0.08492 -0.06634 0.03161 25 4XX 0.00462 0.00165 0.00618 -0.01483 0.00546 26 4YY 0.00013 -0.01053 0.01451 0.00523 -0.00410 27 4ZZ -0.00514 0.01100 -0.02439 0.01322 -0.00343 28 4XY -0.00574 -0.00125 0.00237 0.00783 0.01469 29 4XZ -0.00017 0.00387 0.00251 0.00396 -0.00687 30 4YZ -0.00497 -0.00283 0.00548 0.00470 0.00018 31 3 C 1S 0.01070 -0.00609 -0.00899 0.02196 -0.00786 32 2S -0.02396 0.01446 0.01914 -0.04905 0.01526 33 2PX 0.08980 -0.04658 -0.05919 -0.07407 0.32311 34 2PY -0.14043 0.04139 -0.05458 -0.24269 -0.03376 35 2PZ 0.03197 -0.10049 -0.22480 0.07454 -0.05622 36 3S -0.03230 0.01673 0.04640 -0.08733 0.04081 37 3PX 0.04906 -0.02255 -0.01711 -0.04432 0.14824 38 3PY -0.07118 0.02487 -0.01257 -0.11115 -0.01117 39 3PZ 0.02007 -0.04922 -0.08519 0.04060 -0.02835 40 4XX -0.00368 0.00277 0.00533 -0.01599 0.00300 41 4YY 0.00666 0.00267 0.01599 0.01828 -0.00038 42 4ZZ 0.00118 -0.00792 -0.02392 0.00579 -0.00447 43 4XY -0.00039 -0.00563 0.00100 0.00557 0.01109 44 4XZ -0.00068 -0.00659 0.00390 -0.00003 -0.00797 45 4YZ 0.00312 0.00247 0.00681 0.00387 0.00147 46 4 C 1S 0.00695 -0.00375 -0.00709 0.01357 0.00907 47 2S -0.01983 0.01036 0.01438 -0.03149 -0.01818 48 2PX 0.02269 0.03351 0.08115 -0.00904 -0.23759 49 2PY 0.21541 0.05032 0.03320 0.21161 0.10116 50 2PZ -0.07720 0.27359 0.15288 -0.02471 0.01840 51 3S -0.01086 0.00756 0.03565 -0.05490 -0.04555 52 3PX 0.01249 0.01368 0.03439 -0.00554 -0.10613 53 3PY 0.09438 0.01853 0.00521 0.10646 0.06039 54 3PZ -0.03718 0.13191 0.05462 -0.02080 -0.00122 55 4XX -0.01360 0.00674 0.00211 -0.01306 0.00342 56 4YY 0.01281 0.01296 0.01187 0.01592 0.00219 57 4ZZ 0.00593 -0.02225 -0.01601 0.00252 -0.00366 58 4XY 0.00502 0.00086 -0.00328 0.00176 0.00956 59 4XZ -0.00037 0.00369 -0.00003 0.00017 -0.00686 60 4YZ 0.00435 0.00735 0.00630 0.00443 0.00430 61 5 C 1S 0.01000 -0.00410 0.00143 0.01381 -0.01758 62 2S -0.02143 0.00917 -0.00371 -0.02979 0.03688 63 2PX -0.03465 -0.00771 -0.04744 -0.06850 0.20432 64 2PY -0.20333 -0.04416 -0.00808 -0.09919 -0.03972 65 2PZ 0.07847 -0.20871 -0.05649 0.01807 -0.01754 66 3S -0.04018 0.01451 -0.00527 -0.05437 0.07789 67 3PX -0.01534 -0.00710 -0.02431 -0.02408 0.10787 68 3PY -0.10060 -0.01667 0.00021 -0.04871 -0.00610 69 3PZ 0.04077 -0.09617 -0.01505 0.01658 -0.01210 70 4XX -0.01221 0.00592 0.00346 -0.00606 -0.00757 71 4YY 0.00958 0.01110 0.00456 0.00837 0.00298 72 4ZZ 0.00626 -0.01813 -0.00770 0.00091 -0.00018 73 4XY 0.00767 0.00203 -0.00103 0.00334 0.01211 74 4XZ -0.00133 0.00783 0.00447 0.00162 -0.00528 75 4YZ 0.00485 0.00578 0.00268 0.00212 0.00153 76 6 H 1S 0.06390 -0.01033 -0.00226 -0.04138 0.11744 77 2S 0.05868 -0.01132 -0.00693 -0.03689 0.14674 78 7 H 1S -0.13362 -0.08677 0.06192 0.06319 0.00331 79 2S -0.13167 -0.08617 0.07175 0.08742 0.01412 80 8 H 1S -0.03490 0.09555 -0.08916 0.05278 -0.01802 81 2S -0.03922 0.09954 -0.12155 0.07287 -0.01726 82 9 H 1S -0.04443 0.10636 -0.19034 0.10170 -0.02935 83 2S -0.04146 0.09263 -0.22506 0.11480 -0.03939 84 10 H 1S 0.06602 0.00526 0.11554 0.15086 0.01367 85 2S 0.06674 0.00604 0.13242 0.18317 0.01411 86 11 H 1S 0.01365 -0.06859 -0.17463 0.04141 -0.03413 87 2S 0.01388 -0.07143 -0.21564 0.06067 -0.04458 88 12 H 1S 0.05481 -0.19395 -0.11714 0.01632 -0.02576 89 2S 0.05222 -0.19222 -0.14938 0.02535 -0.02999 90 13 H 1S 0.12789 0.11012 0.08171 0.12972 0.04440 91 2S 0.13578 0.11210 0.09199 0.14313 0.03876 92 14 H 1S 0.11128 0.09315 0.02945 0.06477 0.03562 93 2S 0.11594 0.09596 0.04212 0.08812 0.03660 94 15 H 1S 0.05403 -0.15333 -0.05150 0.00563 -0.00025 95 2S 0.05661 -0.16425 -0.06981 0.01316 -0.00986 96 16 H 1S -0.09482 0.04115 0.03686 -0.02498 -0.11654 97 2S -0.08574 0.03781 0.03936 -0.01491 -0.13502 98 17 C 1S 0.01266 0.01631 -0.02070 -0.01394 -0.00049 99 2S -0.02582 -0.03525 0.04084 0.02959 0.00060 100 2PX -0.08790 0.06276 -0.04815 -0.02861 0.10954 101 2PY 0.16599 0.11750 -0.15652 -0.22194 -0.02513 102 2PZ -0.02570 0.12710 -0.13170 0.05255 -0.02648 103 3S -0.05554 -0.06240 0.11058 0.05660 0.00636 104 3PX -0.04049 0.02903 -0.02927 -0.01544 0.04905 105 3PY 0.07156 0.05701 -0.09516 -0.12533 -0.01248 106 3PZ -0.00377 0.06758 -0.05682 0.01250 -0.01321 107 4XX 0.00210 0.00127 -0.00085 -0.00999 0.00753 108 4YY 0.00604 -0.00629 0.00796 -0.00445 -0.00489 109 4ZZ -0.00474 0.00945 -0.01321 0.00945 -0.00285 110 4XY -0.01225 -0.00104 0.00118 0.00351 0.01313 111 4XZ 0.00139 0.00011 -0.00051 0.00242 -0.00250 112 4YZ -0.00550 0.00014 -0.00050 0.00924 -0.00104 113 18 H 1S -0.03588 0.07931 -0.09072 0.06331 -0.02027 114 2S -0.03342 0.08946 -0.12612 0.07380 -0.02472 115 19 H 1S -0.03077 0.01509 -0.00854 -0.06699 0.08841 116 2S -0.01891 0.02426 -0.01609 -0.07999 0.10381 117 20 H 1S 0.12785 -0.01038 0.00103 -0.09240 -0.06897 118 2S 0.14670 0.00041 -0.00038 -0.08759 -0.08117 26 27 28 29 30 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.08741 0.11080 0.12372 0.13033 0.14993 1 1 C 1S -0.05461 0.06075 -0.01137 0.03115 0.03352 2 2S 0.06678 -0.07484 0.00644 -0.02395 -0.03663 3 2PX 0.07576 -0.07133 -0.00516 -0.02941 -0.19780 4 2PY -0.07652 0.03828 0.02090 0.10586 -0.17206 5 2PZ 0.01358 -0.02884 0.15152 -0.02615 0.02546 6 3S 0.85462 -0.91549 0.24684 -0.64331 -0.59315 7 3PX 0.23238 -0.26617 -0.01184 -0.09129 -0.60637 8 3PY -0.27556 0.13718 0.07459 0.22418 -0.60884 9 3PZ 0.07569 -0.11563 0.33814 -0.08098 0.06638 10 4XX -0.00279 0.00444 0.00112 0.00591 0.01298 11 4YY -0.00643 0.00539 0.00009 -0.00597 -0.00899 12 4ZZ -0.00412 0.00607 -0.00316 0.00762 0.00257 13 4XY -0.00408 0.00356 -0.00006 0.00394 -0.00068 14 4XZ 0.00345 -0.00353 -0.00263 0.00026 -0.00451 15 4YZ -0.00560 0.00014 0.00305 -0.00391 -0.00574 16 2 C 1S -0.03698 0.03547 0.03214 0.00981 -0.01643 17 2S 0.03943 -0.04502 -0.02510 -0.01005 0.02808 18 2PX 0.01880 0.06400 -0.00316 -0.00608 -0.06066 19 2PY 0.00480 0.01022 -0.00439 -0.00392 -0.06340 20 2PZ -0.11804 0.01113 0.17159 -0.02795 0.02560 21 3S 0.66418 -0.56875 -0.57882 -0.16744 0.18835 22 3PX 0.00576 0.20301 -0.07339 0.03802 0.19869 23 3PY 0.07211 0.08572 -0.03371 -0.17534 0.00847 24 3PZ -0.31455 0.03463 0.39096 -0.07744 0.02349 25 4XX -0.00382 0.00036 -0.00116 -0.00009 -0.02292 26 4YY 0.00084 0.00275 -0.00185 0.00365 0.01583 27 4ZZ -0.00524 0.00382 0.01325 -0.00124 0.00436 28 4XY 0.00282 0.00087 -0.00291 -0.00721 -0.00198 29 4XZ -0.00184 -0.00368 0.00146 -0.00455 -0.00649 30 4YZ -0.00181 -0.00266 -0.00183 0.00309 -0.00214 31 3 C 1S -0.05599 -0.00955 -0.01520 0.04660 0.00543 32 2S 0.07367 0.01476 0.00337 -0.03994 -0.04895 33 2PX -0.01931 0.04098 -0.00660 0.02822 -0.06052 34 2PY -0.10765 -0.04235 0.02708 0.15549 -0.13170 35 2PZ 0.06783 0.00963 0.21067 0.00870 0.03930 36 3S 0.82199 0.15219 0.34197 -0.83873 0.38090 37 3PX -0.11033 0.39080 -0.03562 0.18077 -0.06365 38 3PY -0.36996 -0.21101 0.05708 0.41414 -0.32610 39 3PZ 0.26084 0.07936 0.47768 0.00405 0.08443 40 4XX -0.00688 -0.00488 0.00141 -0.00108 0.01897 41 4YY -0.00358 0.00552 0.00071 0.01049 -0.00364 42 4ZZ -0.00243 -0.00160 -0.00727 0.00235 -0.01408 43 4XY -0.00214 -0.00669 -0.00146 -0.00504 -0.00289 44 4XZ -0.00427 0.00822 -0.00051 -0.00242 0.00038 45 4YZ -0.00553 -0.00261 0.00279 0.00079 -0.00240 46 4 C 1S -0.04862 -0.05733 0.01951 -0.05870 -0.03722 47 2S 0.05930 0.06669 -0.01130 0.05239 0.05103 48 2PX -0.02024 0.05421 0.01554 0.01824 -0.00209 49 2PY 0.11319 0.04302 0.03413 0.16581 -0.05070 50 2PZ -0.04981 -0.06106 0.16235 0.05421 0.01652 51 3S 0.77087 0.99425 -0.36678 0.98262 0.52269 52 3PX -0.06694 0.32032 0.10530 -0.01525 -0.18160 53 3PY 0.34826 0.14388 0.13438 0.26362 -0.00336 54 3PZ -0.18086 -0.18808 0.32951 0.21979 0.02170 55 4XX -0.00637 0.00277 -0.00152 -0.00161 -0.01796 56 4YY -0.00087 -0.00555 -0.00135 -0.01490 0.00791 57 4ZZ -0.00320 -0.00913 0.00871 0.00055 0.00258 58 4XY -0.00474 0.00428 0.00266 -0.00466 0.00061 59 4XZ 0.00181 -0.00286 -0.00097 0.00175 0.00305 60 4YZ -0.00456 -0.00279 -0.00629 0.00482 -0.00340 61 5 C 1S -0.02316 -0.10414 -0.02558 0.03663 0.05820 62 2S 0.02533 0.12764 0.02306 -0.03390 -0.07596 63 2PX -0.07277 -0.09795 0.00706 -0.02445 0.02966 64 2PY -0.04635 -0.03788 0.01129 0.12383 -0.10897 65 2PZ 0.02736 0.02538 0.11684 0.01985 0.03216 66 3S 0.41235 1.64868 0.47818 -0.67229 -0.89434 67 3PX -0.21028 -0.34422 0.03876 -0.12245 0.06954 68 3PY -0.16598 -0.16651 0.01896 0.29084 -0.37844 69 3PZ 0.10660 0.11918 0.26830 0.03876 0.11714 70 4XX -0.00170 -0.00571 0.00225 -0.00044 0.01175 71 4YY -0.00043 -0.00967 -0.00130 0.00671 0.00002 72 4ZZ -0.00365 -0.00924 -0.00612 0.00092 -0.00040 73 4XY 0.00564 0.00457 0.00050 0.00658 -0.00191 74 4XZ -0.00192 -0.00485 0.00439 0.00179 0.00019 75 4YZ -0.00343 -0.00197 0.00114 0.00038 -0.00248 76 6 H 1S -0.01013 0.01255 0.00826 0.02525 0.06566 77 2S -0.45612 0.51979 0.11883 0.21789 1.23474 78 7 H 1S -0.02757 0.01003 0.00644 -0.02545 -0.05788 79 2S -0.53568 0.38878 0.19900 0.36747 -0.67065 80 8 H 1S 0.00851 0.00659 -0.02610 0.02957 0.00790 81 2S -0.37925 0.50976 -0.63081 0.39836 0.12661 82 9 H 1S 0.00372 0.00321 0.07531 -0.01502 0.01672 83 2S -0.56823 0.24952 0.96664 -0.07761 0.02479 84 10 H 1S -0.01079 0.01375 0.01940 0.03862 -0.03256 85 2S -0.61482 -0.15478 0.25176 0.89857 -0.50284 86 11 H 1S 0.01264 -0.00279 -0.04638 -0.00144 -0.05512 87 2S -0.51995 -0.13164 -0.92070 0.25592 -0.25535 88 12 H 1S 0.00864 -0.01813 0.04925 0.01839 0.01456 89 2S -0.45303 -0.60301 0.75028 -0.08993 -0.13588 90 13 H 1S 0.00102 -0.00948 -0.02601 -0.05718 0.01998 91 2S -0.51391 -0.46177 -0.29612 -0.95378 -0.05661 92 14 H 1S 0.00655 -0.01768 0.00555 0.03741 -0.01731 93 2S -0.26744 -0.79223 0.04012 0.70034 -0.04146 94 15 H 1S -0.00109 -0.00913 -0.03109 -0.00282 -0.00541 95 2S -0.25933 -0.75060 -0.62044 0.16422 0.17973 96 16 H 1S -0.01817 -0.02016 0.00999 -0.01257 0.03706 97 2S -0.23794 -0.78478 0.00104 -0.11211 0.78382 98 17 C 1S -0.06980 0.02913 -0.01560 -0.05745 -0.00664 99 2S 0.09607 -0.03770 0.00608 0.05773 0.03292 100 2PX 0.02601 -0.05386 -0.00811 -0.10927 -0.19998 101 2PY 0.09020 -0.03424 0.01331 0.14777 -0.01825 102 2PZ 0.02553 -0.03897 0.15256 -0.04839 0.02573 103 3S 0.95891 -0.49328 0.35383 1.01973 -0.12602 104 3PX 0.12882 -0.12978 0.01231 -0.30637 -0.59785 105 3PY 0.32980 -0.15782 0.00313 0.31413 0.04708 106 3PZ 0.12760 -0.14502 0.29619 -0.15391 0.09313 107 4XX -0.01182 -0.00050 -0.00126 -0.00609 -0.00055 108 4YY -0.00486 0.00113 0.00217 -0.00180 -0.00577 109 4ZZ -0.00039 0.00530 -0.00460 -0.00493 0.00526 110 4XY 0.00037 -0.00588 0.00093 0.00159 0.00524 111 4XZ 0.00318 0.00067 0.00049 -0.00107 -0.00390 112 4YZ 0.00673 -0.00239 -0.00340 -0.00151 0.00019 113 18 H 1S 0.02317 0.01824 -0.02193 -0.00538 0.01637 114 2S -0.43009 0.36360 -0.63433 -0.16361 -0.07297 115 19 H 1S -0.03232 -0.01885 0.00085 -0.00563 0.03030 116 2S -0.59981 0.27008 0.06232 -0.18463 0.77123 117 20 H 1S -0.02030 0.02098 0.00190 -0.02368 -0.03494 118 2S -0.50541 0.17857 0.04230 -0.98016 -0.51402 31 32 33 34 35 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.15866 0.16475 0.16978 0.17940 0.18661 1 1 C 1S -0.11222 0.00224 -0.03480 0.02334 -0.02803 2 2S 0.13660 -0.00950 0.03663 -0.02538 0.01389 3 2PX -0.05242 0.00324 -0.04790 -0.01038 0.01945 4 2PY -0.07572 -0.06776 -0.06089 -0.08578 0.04493 5 2PZ -0.01732 -0.17978 0.03613 -0.00539 0.17721 6 3S 1.77475 -0.00073 0.58050 -0.40489 0.58498 7 3PX -0.28918 -0.00005 -0.21892 0.06238 -0.08435 8 3PY -0.15174 -0.19118 -0.15184 -0.33032 0.22758 9 3PZ -0.02822 -0.67746 0.00818 -0.12081 0.45246 10 4XX -0.00813 0.00458 0.00203 -0.00380 0.00468 11 4YY -0.01032 -0.00713 -0.00866 0.00502 0.00155 12 4ZZ -0.00591 0.00288 -0.00045 0.00285 -0.01381 13 4XY 0.00498 -0.00256 0.00327 -0.00443 0.00212 14 4XZ -0.00315 -0.00410 -0.00396 -0.00191 -0.00923 15 4YZ -0.00239 0.00231 0.00137 -0.00060 0.00752 16 2 C 1S 0.01896 0.03924 0.06788 0.01315 0.03030 17 2S -0.02410 -0.03471 -0.06074 -0.01800 -0.03468 18 2PX -0.05932 -0.00407 -0.02746 0.10767 -0.01114 19 2PY 0.10507 -0.07379 -0.06913 -0.00106 0.03098 20 2PZ -0.03062 0.06234 0.06165 0.07419 0.12490 21 3S -0.27377 -0.74364 -1.24788 -0.25753 -0.54698 22 3PX -0.14832 -0.09533 -0.08208 0.53859 -0.16132 23 3PY 0.48880 -0.16508 -0.28535 0.05831 0.25608 24 3PZ -0.04263 0.49260 0.19933 0.33172 0.49401 25 4XX 0.00059 0.00079 -0.00029 -0.00119 0.00114 26 4YY 0.00868 0.01455 0.01006 -0.00001 0.00192 27 4ZZ -0.00556 -0.00884 0.00453 0.00321 0.00304 28 4XY -0.01529 0.00947 -0.00064 0.00839 0.01089 29 4XZ -0.00267 -0.00132 0.00892 -0.00834 0.00730 30 4YZ -0.00689 -0.00084 0.00693 -0.00262 -0.01846 31 3 C 1S 0.01512 -0.00804 0.03370 -0.08275 0.00662 32 2S -0.02573 0.01239 -0.04493 0.11396 0.00863 33 2PX -0.02497 0.04086 -0.01843 -0.01153 0.06067 34 2PY 0.03419 -0.09317 -0.04623 -0.04357 -0.05231 35 2PZ -0.00745 -0.08582 -0.13352 0.04198 -0.04020 36 3S -0.20665 0.04186 -0.61939 1.21320 -0.17765 37 3PX -0.00644 0.06231 0.13007 0.18589 0.11555 38 3PY 0.10610 -0.31481 -0.09919 -0.03564 -0.34671 39 3PZ -0.01535 -0.44294 -0.56544 0.01885 -0.15636 40 4XX -0.00837 0.00423 -0.00602 -0.00638 0.00619 41 4YY 0.01411 -0.00645 0.00307 -0.00798 0.00046 42 4ZZ -0.00148 -0.00140 0.00831 -0.00448 -0.00373 43 4XY 0.00767 -0.00838 -0.00349 -0.00259 -0.00955 44 4XZ 0.00010 -0.00165 0.00193 0.00921 0.00308 45 4YZ 0.00073 0.00365 0.00520 0.00594 -0.00464 46 4 C 1S 0.02262 0.02221 0.01218 -0.01640 -0.05965 47 2S -0.03542 -0.01369 -0.02244 0.01623 0.07129 48 2PX 0.00460 0.03603 0.03221 -0.08566 0.01641 49 2PY 0.07353 0.00339 -0.01926 -0.03152 0.06250 50 2PZ 0.00603 0.19456 0.00825 -0.00879 0.03186 51 3S -0.29698 -0.46593 -0.22835 0.27577 1.05136 52 3PX 0.17768 0.06212 0.24161 -0.39244 0.07249 53 3PY 0.12889 0.06711 -0.18569 -0.36704 0.33031 54 3PZ 0.04700 0.59199 0.32125 0.06714 0.17130 55 4XX 0.00907 -0.00527 0.00408 0.00565 -0.00158 56 4YY -0.00615 0.00476 0.00061 -0.00671 0.00187 57 4ZZ -0.00020 0.00704 -0.00643 -0.00301 -0.00898 58 4XY 0.00187 -0.00513 0.00158 -0.01561 0.00361 59 4XZ -0.00360 -0.01140 0.00115 0.00579 -0.00019 60 4YZ 0.00047 -0.00024 0.01306 0.00763 -0.00005 61 5 C 1S -0.03775 -0.01078 -0.03659 0.05124 0.04506 62 2S 0.04333 0.00748 0.04219 -0.04765 -0.04156 63 2PX -0.01878 0.03736 -0.10656 -0.13598 0.06120 64 2PY 0.11005 -0.02646 0.00803 0.22829 -0.09085 65 2PZ 0.02988 0.14158 -0.20346 -0.05115 -0.12941 66 3S 0.61623 0.19178 0.58558 -0.95697 -0.77907 67 3PX 0.02063 0.10774 -0.31164 -0.69792 0.05878 68 3PY 0.31669 -0.03988 0.11238 0.79881 -0.41831 69 3PZ 0.04668 0.32236 -0.70934 -0.14601 -0.38654 70 4XX -0.00704 0.00315 -0.00518 -0.00460 0.00772 71 4YY 0.00118 0.00313 -0.00667 0.00566 0.00020 72 4ZZ -0.00246 -0.00949 0.00269 0.00882 0.00382 73 4XY 0.00044 0.00273 0.00260 0.01173 0.00430 74 4XZ 0.00134 0.00909 0.00132 -0.00913 0.00146 75 4YZ 0.00145 0.00490 0.00406 0.00764 -0.00447 76 6 H 1S 0.00386 0.01252 0.03252 -0.02468 0.03651 77 2S -0.34851 -0.17428 0.15202 0.13211 0.06305 78 7 H 1S -0.02223 -0.03849 -0.04029 0.00501 0.03521 79 2S -0.98031 -0.57910 -0.51872 -0.19872 0.34326 80 8 H 1S -0.01584 0.02665 -0.00384 0.01354 -0.08453 81 2S -0.63295 0.79315 -0.30555 0.20876 -0.94882 82 9 H 1S -0.02597 -0.04212 0.02509 0.02799 0.03701 83 2S -0.07790 0.51570 0.69286 0.51286 0.76440 84 10 H 1S 0.06693 -0.03517 -0.00381 -0.01346 -0.01388 85 2S 0.34678 -0.55437 -0.15087 -0.53386 -0.27369 86 11 H 1S -0.00779 -0.00229 0.04830 -0.02371 -0.01815 87 2S 0.09015 0.34898 0.88633 -0.62452 0.15699 88 12 H 1S 0.00946 0.04219 -0.02989 -0.00980 -0.04939 89 2S 0.18008 0.94620 0.19150 -0.06001 -0.32470 90 13 H 1S -0.03333 -0.00021 0.04085 -0.00484 -0.00779 91 2S -0.17876 -0.13408 0.23042 0.18197 -0.71079 92 14 H 1S 0.01571 0.03093 -0.01382 0.06651 -0.02148 93 2S 0.22244 0.12638 -0.51252 1.16027 -0.32453 94 15 H 1S -0.01033 -0.05562 0.03142 0.04329 0.02652 95 2S -0.31644 -0.66616 0.66748 0.59619 0.80017 96 16 H 1S -0.01481 0.01768 -0.03219 -0.10217 0.01859 97 2S -0.47198 0.27900 -0.89160 -1.01345 0.51741 98 17 C 1S 0.06683 -0.04317 -0.08401 0.02387 0.02441 99 2S -0.07197 0.06385 0.08543 -0.01380 -0.02965 100 2PX -0.13961 0.07593 -0.02176 0.01280 0.07183 101 2PY -0.00109 -0.01400 -0.03861 -0.03759 0.04658 102 2PZ -0.08875 -0.18898 0.07749 -0.02289 -0.15122 103 3S -1.19149 0.53161 1.39556 -0.52418 -0.45698 104 3PX -0.46829 0.27304 -0.24246 0.06045 0.35388 105 3PY 0.13209 -0.04642 -0.27771 0.05047 0.20952 106 3PZ -0.28894 -0.72614 0.15803 -0.13966 -0.67261 107 4XX 0.00811 -0.00827 0.00066 -0.00629 -0.01238 108 4YY -0.00638 -0.00621 -0.01159 0.00515 0.00419 109 4ZZ 0.01248 0.00499 -0.00872 0.00629 0.01117 110 4XY 0.01192 -0.00192 0.00081 -0.00599 -0.00606 111 4XZ -0.00233 0.00046 -0.00448 -0.00266 0.00605 112 4YZ 0.00324 -0.00711 -0.00600 -0.00122 -0.00536 113 18 H 1S 0.05830 0.04126 -0.03994 0.02220 0.07261 114 2S 0.89102 0.64469 -0.82536 0.31934 0.97476 115 19 H 1S 0.05421 -0.03526 0.03713 -0.03725 -0.07280 116 2S 0.88442 -0.84029 -0.08522 -0.01662 -0.59517 117 20 H 1S -0.07518 -0.00428 -0.01718 0.02628 0.00696 118 2S -0.29204 -0.20754 -0.43662 0.25414 0.06407 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.19451 0.19903 0.21730 0.22072 0.23743 1 1 C 1S 0.00109 0.03838 -0.00882 0.00341 0.02965 2 2S -0.01518 -0.03559 -0.01477 0.00774 -0.01767 3 2PX -0.09442 -0.11211 -0.13340 0.02927 0.15247 4 2PY -0.08885 0.01807 -0.12880 -0.07457 -0.16333 5 2PZ 0.14543 0.12836 -0.15168 0.03853 -0.04723 6 3S 0.15084 -0.65261 0.38305 -0.15060 -0.52971 7 3PX -0.40463 -0.26530 -0.61305 0.02476 0.69082 8 3PY -0.24327 -0.00617 -0.30139 -0.48874 -0.88884 9 3PZ 0.57331 0.68608 -0.49692 0.15734 -0.12551 10 4XX 0.01050 0.01022 -0.00144 0.01082 0.00949 11 4YY 0.00335 0.00689 -0.00279 -0.01109 0.00352 12 4ZZ -0.01236 -0.00588 0.00321 0.00079 -0.00958 13 4XY 0.00155 0.00159 0.00399 -0.00229 -0.02241 14 4XZ -0.00510 0.00547 -0.00413 -0.00435 -0.00237 15 4YZ -0.00037 -0.00612 -0.00398 -0.00960 -0.00253 16 2 C 1S -0.01505 -0.05404 0.01681 -0.00324 -0.11749 17 2S 0.00762 0.06662 -0.03806 0.02309 0.11231 18 2PX -0.01193 0.02087 -0.01925 0.07038 0.08164 19 2PY -0.02663 -0.01586 0.04135 -0.01273 -0.01464 20 2PZ -0.04224 -0.16630 -0.03657 0.01066 0.17560 21 3S 0.31353 0.94448 -0.11656 -0.11173 2.21100 22 3PX -0.20108 0.02001 -0.39099 0.64302 0.37849 23 3PY 0.09973 -0.00604 0.41017 -0.14716 -0.01112 24 3PZ -0.20588 -0.72980 -0.18411 -0.05178 0.80186 25 4XX -0.00649 -0.00438 0.00563 -0.01285 -0.01536 26 4YY 0.00082 0.00518 0.00140 0.00487 -0.00708 27 4ZZ 0.00278 -0.00980 -0.00326 0.00697 0.00563 28 4XY 0.00940 0.00516 -0.00399 0.00029 0.00514 29 4XZ 0.01424 0.00721 -0.00742 -0.01565 0.00146 30 4YZ -0.00743 -0.00873 -0.00117 -0.00920 0.00793 31 3 C 1S 0.05657 -0.00759 0.00462 0.01991 0.08492 32 2S -0.05587 0.01302 0.01430 -0.04411 -0.08521 33 2PX 0.01077 -0.06086 0.04444 0.12284 -0.00287 34 2PY -0.01461 -0.01235 0.12423 0.15352 -0.02863 35 2PZ -0.07108 0.00778 0.11563 0.16489 -0.02833 36 3S -0.98889 0.11312 -0.17177 -0.25412 -1.58388 37 3PX 0.10330 -0.02668 0.01257 0.69723 -0.14075 38 3PY -0.20884 -0.06480 -0.01138 0.80381 -0.10434 39 3PZ -0.10453 0.02688 0.62710 0.46809 -0.25807 40 4XX 0.00651 0.00020 -0.00515 0.01050 0.01768 41 4YY -0.00927 0.00114 0.01675 -0.00372 0.00118 42 4ZZ 0.01500 -0.00247 -0.00569 -0.00540 -0.00913 43 4XY -0.00778 -0.01044 -0.00450 -0.00147 0.00087 44 4XZ 0.00463 -0.01601 -0.00197 0.01242 0.00025 45 4YZ -0.01123 0.00297 -0.00932 0.00758 0.00518 46 4 C 1S -0.02539 0.04768 0.01174 -0.00294 -0.06511 47 2S 0.02811 -0.05235 -0.01284 0.00494 0.08412 48 2PX 0.07160 0.02091 0.11873 0.02318 -0.01142 49 2PY -0.06648 0.01448 0.09643 -0.20928 0.02149 50 2PZ -0.08478 0.20561 0.00716 -0.08216 0.14388 51 3S 0.46941 -0.84439 -0.08779 -0.05853 1.03974 52 3PX 0.34777 0.04131 0.67055 -0.16940 -0.01775 53 3PY -0.30960 0.04407 0.48165 -1.06068 -0.00963 54 3PZ -0.38622 0.83319 -0.15862 -0.25516 0.59302 55 4XX -0.00091 0.00244 0.01787 -0.00892 -0.01642 56 4YY -0.00351 -0.00378 -0.00834 0.00178 0.00010 57 4ZZ 0.00078 0.01113 -0.00468 0.00450 0.00661 58 4XY -0.00496 -0.00189 0.01334 0.00917 0.00394 59 4XZ -0.01835 0.00770 0.00588 0.01177 0.00037 60 4YZ 0.00212 -0.00030 -0.00874 0.01077 0.00496 61 5 C 1S -0.00590 -0.02623 -0.01182 -0.00988 0.01023 62 2S 0.00839 0.01870 0.00997 0.01811 -0.00963 63 2PX 0.01340 -0.10061 0.12173 -0.05842 -0.14525 64 2PY 0.16734 0.00142 0.06461 -0.10591 -0.01928 65 2PZ 0.16705 -0.08309 -0.14718 0.01410 -0.01098 66 3S 0.12154 0.47233 0.26784 0.04232 -0.10789 67 3PX 0.09144 -0.26699 0.56850 -0.29686 -0.53726 68 3PY 0.61607 0.03216 0.11003 -0.12142 -0.28697 69 3PZ 0.70189 -0.54944 -0.56325 0.12912 -0.08856 70 4XX 0.00347 -0.00341 -0.00504 0.00094 0.01944 71 4YY 0.00611 -0.00616 -0.00254 -0.01186 -0.00833 72 4ZZ -0.00996 0.00085 0.00866 0.00505 -0.00824 73 4XY -0.00465 0.00488 -0.00606 -0.00834 0.00433 74 4XZ -0.00254 0.01108 0.00560 -0.01244 0.00355 75 4YZ 0.00582 0.00487 -0.00298 0.00300 -0.00179 76 6 H 1S 0.07150 0.04288 0.02935 0.04578 -0.00739 77 2S 0.83711 0.88352 0.46121 0.21415 -0.28124 78 7 H 1S -0.00257 0.01554 -0.04964 -0.07093 -0.04866 79 2S -0.18456 0.46166 -0.95828 -0.42684 -0.56344 80 8 H 1S -0.07900 -0.03816 0.03270 0.00006 -0.04098 81 2S -0.78111 -0.47543 0.59381 -0.18530 0.15137 82 9 H 1S 0.01415 -0.06222 -0.01700 0.02668 0.03677 83 2S -0.26643 -1.19960 -0.15038 0.06412 0.15265 84 10 H 1S -0.06612 -0.00307 0.04441 0.04163 0.04200 85 2S 0.00667 -0.11963 0.53959 1.19380 0.48518 86 11 H 1S 0.07690 -0.01630 -0.05838 -0.03582 -0.01978 87 2S 0.69181 -0.10280 -0.67307 -0.52457 0.70639 88 12 H 1S -0.01437 0.07351 -0.03418 0.01340 0.03750 89 2S -0.56606 1.33589 -0.11720 -0.22651 0.30272 90 13 H 1S -0.00782 -0.01645 -0.06110 0.07671 0.00743 91 2S 0.19553 -0.09814 -0.58448 1.26799 -0.65724 92 14 H 1S 0.05475 -0.00340 -0.02185 -0.05577 -0.05059 93 2S 1.00203 -0.37195 -0.09109 -0.41080 -0.33214 94 15 H 1S -0.07009 0.01328 0.05653 0.02395 -0.03521 95 2S -0.88988 0.35086 0.68955 -0.13224 0.03938 96 16 H 1S 0.02112 -0.03104 0.02197 0.00108 0.03009 97 2S -0.08726 -0.66741 0.08857 -0.05471 -0.26629 98 17 C 1S -0.01371 0.00680 0.00346 -0.02298 0.06074 99 2S 0.02702 -0.00189 -0.00525 0.01921 -0.02855 100 2PX 0.14053 0.02187 0.19989 0.11612 0.05575 101 2PY -0.04477 0.01809 -0.08033 0.11518 -0.03220 102 2PZ 0.02343 -0.09371 0.07796 -0.15406 0.08251 103 3S 0.16366 -0.11044 -0.15215 0.53538 -1.29477 104 3PX 0.50967 0.11361 0.75790 -0.00563 0.24456 105 3PY -0.13736 0.02789 -0.28495 0.40670 0.53028 106 3PZ 0.12737 -0.09763 0.21946 -0.44081 0.32676 107 4XX -0.00262 -0.00317 0.00280 -0.00237 -0.00799 108 4YY -0.00113 0.00061 -0.00831 -0.00524 0.02702 109 4ZZ 0.00133 0.00566 0.00247 0.00384 -0.00726 110 4XY -0.00630 -0.00577 0.00111 0.01090 0.00812 111 4XZ 0.00523 0.00443 0.00939 -0.01061 -0.00212 112 4YZ 0.00054 0.00982 0.00127 0.00425 -0.00117 113 18 H 1S 0.00229 0.03474 0.01700 0.02551 -0.05277 114 2S -0.21463 0.36414 -0.25038 0.46227 -0.07540 115 19 H 1S -0.03780 -0.03964 -0.03385 0.00765 -0.00079 116 2S -0.58863 -0.23557 -0.61879 -0.69901 0.23766 117 20 H 1S 0.03840 0.00341 0.02738 -0.06780 0.01806 118 2S 0.50639 0.03306 0.97873 -0.67169 0.60214 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.25187 0.26761 0.27450 0.28681 0.49574 1 1 C 1S -0.02331 0.02119 -0.03108 -0.03170 0.00724 2 2S -0.01169 -0.02434 -0.01614 0.02548 0.12160 3 2PX 0.13736 0.11620 0.02935 -0.11305 -0.29659 4 2PY -0.08260 -0.02741 0.14692 -0.03460 0.31568 5 2PZ 0.01173 0.04562 -0.13269 0.01174 -0.04448 6 3S 0.66732 -0.37802 1.02616 0.53502 -0.35533 7 3PX 0.24114 0.23630 -0.58969 -0.87624 0.57459 8 3PY 0.17043 -0.53183 0.78587 -0.01743 -0.59472 9 3PZ 0.27309 0.29408 -0.45328 -0.07566 0.10258 10 4XX 0.00470 -0.00663 0.00660 -0.02499 0.00895 11 4YY -0.00729 0.01171 -0.00586 0.01127 0.01236 12 4ZZ -0.00262 -0.00295 -0.00309 0.00702 0.00660 13 4XY 0.00979 -0.00631 0.01385 0.01630 -0.03467 14 4XZ 0.01363 -0.00180 -0.01735 -0.00943 0.01028 15 4YZ -0.00338 -0.01845 0.00567 -0.00493 -0.01840 16 2 C 1S 0.06496 0.01264 0.00025 0.05091 0.00036 17 2S -0.03783 -0.03014 0.01903 -0.02752 -0.10060 18 2PX -0.00117 0.34759 -0.15714 0.06353 0.19328 19 2PY -0.19103 0.04894 0.24160 0.28266 -0.15669 20 2PZ -0.21080 -0.05136 -0.03237 -0.07037 0.00647 21 3S -1.50186 -0.10922 -0.21324 -1.21013 0.69268 22 3PX -0.00342 1.58658 -0.81052 0.76644 -0.10092 23 3PY -0.88895 0.48382 1.41524 1.10872 -0.02106 24 3PZ -1.04317 -0.26054 -0.28472 -0.27577 0.08892 25 4XX -0.00541 0.01071 -0.00761 0.01487 0.04702 26 4YY 0.00719 -0.00593 0.00273 -0.00889 -0.00462 27 4ZZ 0.00592 -0.00372 0.00614 -0.00177 -0.03870 28 4XY 0.01489 0.01099 -0.00139 0.00568 -0.06286 29 4XZ -0.00490 -0.01146 0.00180 -0.00351 0.01289 30 4YZ 0.01048 -0.00537 -0.01074 0.00185 -0.02783 31 3 C 1S 0.01164 -0.03592 0.05355 -0.06485 -0.00468 32 2S -0.02094 0.02100 -0.03551 0.05041 0.02640 33 2PX 0.16621 0.28168 0.11730 0.03483 0.03238 34 2PY -0.02198 -0.06294 -0.18692 0.19565 -0.05574 35 2PZ 0.08033 -0.11249 0.08946 -0.20305 -0.04277 36 3S -0.23054 0.82075 -1.15545 1.44138 -0.46837 37 3PX 0.88872 1.28497 0.99413 0.54315 -0.11302 38 3PY 0.24896 -0.17870 -1.12385 0.75759 -0.25699 39 3PZ 0.29257 -0.45723 0.46597 -0.94139 0.17535 40 4XX -0.00279 -0.01577 0.00439 -0.01244 -0.05817 41 4YY -0.00156 0.01245 0.00641 0.00198 0.02623 42 4ZZ 0.00343 -0.00131 -0.00435 0.00423 0.00824 43 4XY -0.01928 -0.01434 -0.00230 0.00359 0.03558 44 4XZ -0.00702 0.01419 0.00592 0.00314 -0.00759 45 4YZ 0.01146 -0.00017 -0.01687 0.01287 0.01119 46 4 C 1S -0.07664 0.01615 -0.06033 0.00038 0.00222 47 2S 0.06798 -0.02179 0.02171 -0.01017 -0.11264 48 2PX -0.06479 0.26347 0.02755 -0.27191 -0.45146 49 2PY -0.05937 0.04166 -0.21530 0.04850 -0.07638 50 2PZ 0.10127 0.01076 0.12606 0.06226 0.03427 51 3S 1.51950 -0.30367 1.54034 0.21383 0.71385 52 3PX -0.15376 0.87398 0.60207 -1.40376 0.62581 53 3PY -0.44194 -0.07027 -1.09562 0.10963 0.06107 54 3PZ 0.50352 0.30254 0.65080 0.34648 -0.00033 55 4XX -0.00444 0.01165 -0.00257 0.01564 0.04651 56 4YY -0.01680 -0.00937 -0.00256 -0.00619 -0.02128 57 4ZZ 0.00796 -0.00249 0.00116 -0.00711 -0.02617 58 4XY 0.01154 0.01154 0.01105 -0.01444 0.03588 59 4XZ 0.00268 -0.01193 -0.01043 0.00542 -0.02480 60 4YZ 0.00318 0.00915 0.01100 0.00285 -0.01312 61 5 C 1S 0.04275 -0.02595 0.03189 0.02539 0.01108 62 2S -0.01045 0.05375 -0.01924 0.01358 0.04142 63 2PX 0.01324 0.23628 -0.02207 -0.01039 0.29861 64 2PY -0.03570 0.01156 0.01149 -0.14621 0.19074 65 2PZ 0.04903 -0.00520 -0.01515 0.10003 -0.10931 66 3S -0.94027 0.21643 -0.60968 -0.81862 0.06932 67 3PX -0.56100 0.74313 -0.64217 -0.59019 -0.60007 68 3PY -0.27401 0.30466 0.17059 -0.73027 -0.31534 69 3PZ 0.13877 -0.29562 -0.05309 0.39707 0.19645 70 4XX 0.01501 -0.01756 0.02089 -0.00652 0.04958 71 4YY -0.00522 0.00444 -0.01201 0.00834 -0.00898 72 4ZZ 0.00138 0.00899 -0.00456 0.00231 -0.01413 73 4XY 0.01300 -0.00465 0.00347 0.02432 0.02987 74 4XZ -0.00530 0.01040 -0.00410 -0.01087 -0.02409 75 4YZ 0.00070 0.01282 0.01214 -0.00908 -0.01612 76 6 H 1S -0.01298 -0.03887 0.06505 0.00399 -0.08539 77 2S -0.51200 -0.08280 -0.31700 0.50082 0.04096 78 7 H 1S -0.01768 -0.01295 0.02960 0.03583 -0.09252 79 2S -0.12358 -0.03739 0.23951 -0.39194 0.01355 80 8 H 1S -0.00490 -0.01141 -0.00460 0.03850 -0.01673 81 2S -0.40284 -0.22884 0.38373 -0.05648 -0.01190 82 9 H 1S -0.01110 -0.01636 0.01300 -0.01295 -0.11777 83 2S -0.56167 -0.16412 -0.30630 -0.00089 0.03179 84 10 H 1S 0.00560 0.02038 -0.03077 0.05505 0.12378 85 2S 0.37858 -0.39137 -0.41325 0.19441 -0.18078 86 11 H 1S 0.01055 0.00486 -0.02993 0.04106 0.03597 87 2S -0.23641 0.24012 -0.17521 0.59028 -0.03900 88 12 H 1S 0.04553 0.00975 0.02610 -0.01970 -0.06209 89 2S 0.13202 0.32688 0.29961 0.29611 0.00086 90 13 H 1S -0.04223 -0.01302 0.04915 -0.03128 -0.07779 91 2S -0.41544 -0.08767 0.42015 -0.20308 -0.06267 92 14 H 1S -0.01927 0.05776 -0.01931 -0.00385 -0.10508 93 2S 0.03688 0.20179 0.21533 -0.39944 -0.01143 94 15 H 1S -0.00744 0.04074 -0.02739 -0.00492 -0.09666 95 2S 0.06402 0.17694 0.20541 -0.30806 -0.03031 96 16 H 1S -0.01196 0.01409 -0.00430 -0.08130 -0.03942 97 2S 0.23185 0.42386 -0.20831 0.37720 -0.01957 98 17 C 1S -0.02294 0.01116 0.01546 0.01928 -0.00787 99 2S -0.00773 -0.00425 -0.00116 -0.00890 -0.05115 100 2PX -0.03713 -0.04224 -0.00714 0.07846 0.24330 101 2PY -0.26755 0.05035 0.09089 0.03053 0.10891 102 2PZ -0.02023 0.08869 0.07459 0.10642 0.12375 103 3S 0.58484 -0.36143 -0.41793 -0.46152 0.07732 104 3PX -0.28157 -0.50391 0.28638 0.27875 -0.40735 105 3PY -1.38756 0.45909 0.49298 0.29744 -0.11995 106 3PZ -0.10086 0.40982 0.52928 0.57042 -0.22690 107 4XX 0.00888 -0.00827 0.00116 -0.00506 0.01122 108 4YY -0.01476 0.00189 0.00081 0.01038 -0.05373 109 4ZZ 0.00416 0.00421 -0.00009 0.00024 0.01645 110 4XY -0.01776 -0.01215 0.00968 -0.00578 0.02655 111 4XZ -0.00429 -0.01323 0.01244 0.00031 -0.01594 112 4YZ -0.00969 0.01389 0.01042 0.01287 0.00451 113 18 H 1S 0.02155 0.00554 -0.02554 -0.03215 0.11931 114 2S -0.01810 -0.32168 -0.40655 -0.49517 0.00637 115 19 H 1S 0.02785 -0.01885 -0.00284 -0.06187 0.15158 116 2S 0.43221 0.45490 -0.00124 -0.15869 0.00185 117 20 H 1S 0.07965 -0.01843 -0.04450 0.02603 -0.19410 118 2S 0.74796 -0.36356 -0.09238 0.42246 -0.06552 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.51295 0.52151 0.52447 0.53652 0.56102 1 1 C 1S -0.00022 -0.00071 0.00986 0.00278 0.00104 2 2S -0.02222 0.04328 -0.09183 -0.04524 -0.05647 3 2PX 0.28900 0.07363 0.08129 0.17867 0.01270 4 2PY 0.25964 0.21484 -0.13310 -0.00732 -0.11039 5 2PZ 0.00099 0.01979 -0.39563 0.08341 -0.06241 6 3S 0.12204 -0.13385 0.57961 -0.11256 0.30983 7 3PX -0.50752 -0.05644 -0.04168 -0.38457 0.01850 8 3PY -0.50321 -0.26867 0.15385 -0.06890 0.22095 9 3PZ -0.01313 -0.04332 0.69681 -0.02081 0.10715 10 4XX 0.03658 0.05549 0.03982 -0.00740 0.00349 11 4YY -0.03631 -0.05545 0.05686 -0.00802 0.00609 12 4ZZ -0.00248 0.00574 -0.08199 0.00268 -0.01246 13 4XY 0.00258 0.00129 -0.01637 0.00600 -0.00683 14 4XZ -0.02016 -0.01878 -0.00723 -0.02688 0.01384 15 4YZ -0.04224 -0.01268 0.01449 0.00579 -0.00252 16 2 C 1S 0.00865 -0.00527 -0.01158 -0.00648 0.00403 17 2S -0.03396 -0.01932 0.06904 0.09732 -0.03576 18 2PX -0.10225 0.05575 0.22065 -0.23146 0.20669 19 2PY -0.23956 0.11015 -0.19412 -0.02974 0.02513 20 2PZ -0.00781 -0.00879 -0.00102 0.00082 0.10182 21 3S 0.12033 0.12780 -0.42413 -0.75152 0.25692 22 3PX 0.46166 -0.05176 -0.53343 0.75368 -0.58187 23 3PY 0.71727 -0.12119 0.31593 0.04664 -0.02894 24 3PZ 0.03087 0.08104 -0.25519 -0.22342 -0.22029 25 4XX 0.00703 -0.06764 -0.01555 -0.01813 0.00640 26 4YY 0.02077 0.05487 -0.04876 -0.04812 0.01547 27 4ZZ -0.02213 0.00513 0.04684 0.05094 -0.01809 28 4XY 0.01698 -0.02389 -0.02165 -0.01106 0.01823 29 4XZ -0.01686 0.04323 0.01652 -0.02167 -0.00187 30 4YZ -0.00642 0.03813 -0.02699 -0.01535 0.01473 31 3 C 1S -0.00255 0.00153 0.00364 0.00152 -0.00406 32 2S 0.01382 -0.04476 0.02304 -0.11510 0.06270 33 2PX -0.04117 -0.52406 -0.31167 -0.11417 0.04307 34 2PY 0.34296 -0.09152 0.17381 -0.20623 0.16556 35 2PZ -0.22828 0.11828 -0.06928 -0.24695 0.01989 36 3S 0.79872 -0.12228 -0.10420 0.88459 -0.28363 37 3PX -0.01104 0.64984 0.41285 0.23060 -0.18408 38 3PY -0.50698 0.14915 -0.33218 0.34675 -0.23555 39 3PZ 0.15215 -0.19485 0.28465 0.24154 0.18869 40 4XX 0.07129 -0.03954 0.00465 0.04512 -0.01696 41 4YY -0.01339 0.00928 0.01134 0.05492 0.00343 42 4ZZ -0.02325 0.00976 -0.00803 -0.08807 0.01175 43 4XY -0.03851 -0.02548 -0.01064 0.02363 -0.03099 44 4XZ -0.00648 0.00755 0.03544 -0.01081 -0.01074 45 4YZ -0.03804 0.00862 -0.00971 0.02189 -0.00449 46 4 C 1S 0.00994 0.00296 0.01216 -0.00438 0.01282 47 2S 0.05468 -0.03507 -0.04848 0.03111 -0.02140 48 2PX 0.08318 0.10065 0.02443 0.00798 -0.02578 49 2PY -0.29671 0.05835 -0.10314 -0.10390 -0.17954 50 2PZ 0.16295 -0.06926 0.13783 -0.15144 -0.08801 51 3S -0.18369 0.37074 0.39503 -0.19550 0.13935 52 3PX -0.28612 -0.15382 -0.08067 -0.05305 0.00509 53 3PY 0.76491 -0.16279 0.04576 0.42739 0.19635 54 3PZ -0.41925 0.25137 -0.24517 0.23175 -0.04025 55 4XX 0.01586 0.03770 0.04847 -0.02244 0.03414 56 4YY 0.01391 -0.01356 0.00730 -0.04017 -0.04856 57 4ZZ -0.01263 -0.01112 -0.03815 0.05390 0.03271 58 4XY -0.03730 -0.01934 -0.02363 -0.00743 -0.01177 59 4XZ 0.02175 0.00918 0.01322 0.02155 -0.03314 60 4YZ -0.02519 -0.01509 -0.01504 -0.03055 -0.03240 61 5 C 1S 0.00139 -0.00537 -0.00220 0.00126 -0.00328 62 2S -0.08217 0.07803 0.02289 -0.05701 0.04591 63 2PX -0.20440 0.25448 0.12773 -0.13686 0.10581 64 2PY 0.06294 -0.17921 -0.03336 -0.00213 -0.21905 65 2PZ -0.02523 0.10580 0.05640 -0.01184 -0.56994 66 3S 0.29364 -0.33954 -0.05122 0.10599 0.03979 67 3PX 0.34447 -0.33673 -0.22810 0.32613 -0.18138 68 3PY -0.25313 0.31930 -0.00021 -0.01187 0.41615 69 3PZ 0.15001 -0.21999 -0.04768 0.02581 1.10674 70 4XX 0.00273 -0.05256 -0.02252 -0.00387 0.01360 71 4YY 0.00080 0.01713 -0.00148 0.01572 0.07471 72 4ZZ -0.01356 0.03446 0.02242 -0.02207 -0.07892 73 4XY -0.00082 0.03218 0.02228 0.00880 0.01460 74 4XZ -0.00295 -0.01048 -0.01815 0.02094 0.00050 75 4YZ -0.01635 0.02349 -0.00066 0.00358 0.02906 76 6 H 1S 0.15792 0.21689 0.07908 0.06337 -0.01804 77 2S -0.01852 -0.10054 -0.09501 0.11816 -0.03756 78 7 H 1S -0.19746 -0.22729 0.15283 0.02695 -0.01082 79 2S -0.02125 0.11776 -0.10731 -0.00255 0.00678 80 8 H 1S 0.01362 0.00319 -0.38164 0.00840 -0.02373 81 2S -0.00968 0.01511 -0.07862 -0.03173 -0.03940 82 9 H 1S -0.09441 0.04157 0.20238 0.18382 -0.06314 83 2S 0.04554 0.01464 -0.18659 -0.13035 -0.01912 84 10 H 1S -0.19602 0.05150 0.02401 0.23315 -0.00363 85 2S -0.09097 0.00649 0.01319 -0.19548 0.09329 86 11 H 1S -0.11921 0.07729 -0.05527 -0.37479 -0.00687 87 2S 0.03716 0.03254 -0.09050 0.06248 -0.14493 88 12 H 1S -0.08737 -0.04410 -0.16232 0.25652 0.18438 89 2S -0.05942 0.05710 -0.00529 -0.02965 -0.10120 90 13 H 1S -0.06942 -0.10515 -0.03050 -0.25798 -0.25216 91 2S -0.11680 -0.03864 0.09362 -0.19610 0.19507 92 14 H 1S -0.01226 0.15356 0.00214 0.12580 0.31375 93 2S -0.07725 0.01852 -0.03351 0.00678 0.05977 94 15 H 1S -0.02317 0.13271 0.10330 -0.09355 -0.40560 95 2S -0.08926 0.04652 -0.04708 0.00908 -0.17483 96 16 H 1S 0.00313 -0.23519 -0.16693 0.03716 -0.02662 97 2S 0.04431 0.09414 0.05132 0.07312 -0.02437 98 17 C 1S -0.00803 0.00260 0.00054 0.00736 -0.00317 99 2S 0.13090 0.07980 -0.08628 -0.13850 0.02492 100 2PX -0.01630 0.10406 -0.12851 0.39240 -0.20041 101 2PY -0.20561 -0.37924 0.39854 0.25064 -0.07634 102 2PZ 0.29167 -0.16925 0.03390 -0.01307 -0.10676 103 3S -0.63173 -0.13703 0.16252 0.18530 0.15532 104 3PX -0.11985 -0.07883 0.22742 -0.70154 0.38380 105 3PY 0.35364 0.51719 -0.66181 -0.40690 0.11828 106 3PZ -0.39267 0.26262 0.03168 0.16250 0.18489 107 4XX -0.02540 0.01969 0.00437 0.03484 -0.00788 108 4YY -0.04220 0.01371 0.00306 -0.01889 0.02339 109 4ZZ 0.06910 -0.01357 -0.02212 -0.03567 -0.00680 110 4XY 0.00387 0.05262 -0.02663 0.01889 -0.01457 111 4XZ -0.01093 -0.01171 0.01198 -0.03678 0.01876 112 4YZ -0.00662 0.00499 -0.03130 -0.01497 0.01085 113 18 H 1S 0.27841 -0.11026 -0.06362 -0.11616 -0.04304 114 2S -0.01143 0.00481 -0.04048 -0.04056 -0.04940 115 19 H 1S -0.05098 0.14705 0.02178 0.23588 -0.10808 116 2S 0.16191 -0.07393 0.03187 0.03272 -0.04128 117 20 H 1S -0.13725 -0.15736 0.16412 0.00450 0.04446 118 2S 0.01594 0.12391 -0.01034 0.00521 -0.07940 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.58363 0.63040 0.65726 0.67822 0.69170 1 1 C 1S -0.01000 -0.02040 -0.02060 0.02260 -0.00625 2 2S 0.15268 0.09120 0.06732 -0.14011 0.14238 3 2PX -0.28219 -0.18644 -0.37161 0.30522 -0.02481 4 2PY 0.26406 0.30743 0.07802 -0.18636 0.19658 5 2PZ -0.22608 -0.42363 0.11856 0.10847 -0.02733 6 3S -0.19324 -0.01491 0.08154 0.28117 -0.82056 7 3PX 0.45441 0.10783 0.80819 -0.53421 0.12100 8 3PY -0.46315 -0.46275 -0.03745 0.33477 -0.55655 9 3PZ 0.32247 0.98901 -0.34845 -0.15018 0.05468 10 4XX 0.01117 0.02316 -0.03946 0.01106 0.00377 11 4YY 0.02327 0.00396 -0.00215 -0.00132 -0.00506 12 4ZZ -0.01263 -0.03651 0.02985 -0.00345 0.00216 13 4XY 0.00003 0.03507 -0.02141 -0.02430 0.03493 14 4XZ -0.00008 -0.01186 0.02717 0.00455 -0.03810 15 4YZ -0.00044 -0.00789 0.02551 -0.02550 0.01020 16 2 C 1S 0.00593 0.07423 0.01323 -0.01993 -0.00375 17 2S 0.00430 -0.38913 -0.15429 0.18060 -0.03693 18 2PX -0.18420 0.09393 0.08666 0.48164 0.00093 19 2PY -0.06384 0.03098 0.16893 0.12363 0.44141 20 2PZ -0.04102 -0.09300 -0.08057 0.14551 -0.34906 21 3S -0.01909 0.66219 0.68469 -0.74436 -0.25892 22 3PX 0.28796 0.31498 -0.57476 -0.63844 0.58861 23 3PY 0.03651 0.11664 -0.48643 -0.17931 -1.01763 24 3PZ 0.18778 -0.26225 0.30636 -0.49793 0.84900 25 4XX 0.02349 0.01259 0.00362 0.01613 -0.03670 26 4YY 0.00258 0.03687 0.00978 -0.01889 -0.03863 27 4ZZ -0.01093 -0.02667 -0.01383 -0.00528 0.04968 28 4XY -0.05355 -0.00322 -0.03137 0.01329 -0.02727 29 4XZ 0.01822 0.01118 0.00020 -0.00413 0.01103 30 4YZ -0.03844 0.00644 -0.00851 0.00420 -0.01884 31 3 C 1S 0.01089 -0.04430 0.03543 -0.01550 -0.01729 32 2S 0.02026 0.05526 -0.09767 0.01119 -0.10891 33 2PX 0.01209 0.23007 0.31463 -0.05652 0.02714 34 2PY -0.07534 0.08585 -0.12424 0.00450 -0.17732 35 2PZ 0.13084 -0.16312 -0.02488 0.12935 0.25031 36 3S -0.52463 0.54301 -0.06523 -0.23083 0.90784 37 3PX 0.37988 -0.02551 -0.70840 0.09935 -0.29162 38 3PY 0.12713 -0.03365 0.07971 -0.32165 0.87906 39 3PZ -0.25328 0.22340 0.20785 0.00488 -0.77454 40 4XX -0.01123 -0.01430 0.00247 -0.00370 0.00319 41 4YY -0.00069 -0.00502 0.03441 -0.03273 -0.02831 42 4ZZ 0.01340 -0.00698 -0.02000 0.02418 0.01126 43 4XY 0.02468 -0.00990 -0.06268 0.00459 -0.01791 44 4XZ -0.01668 0.00522 0.04844 0.00314 0.05489 45 4YZ 0.00911 0.01238 -0.02241 0.01136 0.01092 46 4 C 1S -0.03329 -0.00350 -0.04676 -0.02315 0.00419 47 2S 0.01087 0.03814 0.34045 0.11498 0.05542 48 2PX -0.04600 -0.19011 0.23720 -0.58046 0.28373 49 2PY 0.21756 0.06716 -0.61333 -0.01300 0.13184 50 2PZ -0.15280 -0.07420 0.34130 0.15416 0.38161 51 3S 0.04088 -0.35042 -0.51459 -0.44298 -0.51940 52 3PX 0.24047 0.13687 -0.19145 1.11308 -1.06260 53 3PY -0.75579 0.10547 1.16575 0.15000 0.03041 54 3PZ 0.43998 0.04382 -0.67315 -0.40878 -1.02070 55 4XX -0.06394 -0.02629 0.00153 -0.03464 -0.01761 56 4YY -0.01191 -0.00112 -0.00328 0.02682 0.04370 57 4ZZ 0.03667 0.02027 0.00697 -0.00926 -0.02762 58 4XY -0.03008 -0.02133 -0.00502 -0.04242 0.01117 59 4XZ 0.01799 0.01975 0.00545 0.01972 -0.01751 60 4YZ 0.03783 0.00990 -0.00616 0.01513 0.00953 61 5 C 1S 0.01135 0.01438 0.01680 0.03595 -0.00277 62 2S -0.09392 -0.10013 -0.10456 -0.21351 0.05751 63 2PX -0.27398 -0.33876 -0.25391 -0.48831 -0.06418 64 2PY -0.53349 0.09322 -0.15439 -0.24066 0.11434 65 2PZ 0.10137 0.05088 0.17684 0.07870 -0.44891 66 3S -0.19707 0.08506 0.29969 0.49449 -0.28732 67 3PX 0.26474 0.65218 0.42138 1.07553 0.28898 68 3PY 1.06785 -0.28120 0.21002 0.58204 -0.33075 69 3PZ -0.18484 -0.07350 -0.30344 -0.15603 1.22352 70 4XX -0.03644 0.02016 0.01329 0.02616 0.00165 71 4YY 0.02216 -0.00590 -0.00900 0.00205 0.04075 72 4ZZ -0.00352 -0.01550 0.00791 -0.01808 -0.03757 73 4XY 0.00654 -0.02213 0.03389 0.02050 -0.04670 74 4XZ 0.00176 0.01674 -0.01665 -0.02857 -0.00392 75 4YZ 0.04807 -0.03099 0.00276 -0.00815 -0.02036 76 6 H 1S -0.04700 0.11299 -0.24913 0.09135 0.15811 77 2S -0.07344 0.09615 -0.20465 0.14002 0.04673 78 7 H 1S 0.01090 -0.02113 -0.02870 -0.06170 -0.00426 79 2S -0.09480 0.00989 -0.06403 0.06430 -0.15801 80 8 H 1S -0.11666 -0.23480 0.05396 0.08414 -0.07927 81 2S -0.03608 -0.36313 -0.00114 0.05972 0.07951 82 9 H 1S -0.02383 0.15179 0.02899 -0.16554 0.16069 83 2S 0.10845 0.04933 0.10491 -0.19355 0.20065 84 10 H 1S 0.08436 -0.09527 0.13166 -0.20036 -0.09157 85 2S 0.14092 -0.11677 0.10070 -0.16572 0.11128 86 11 H 1S 0.06241 -0.13800 0.03578 0.02745 0.06013 87 2S 0.12923 -0.23871 0.04459 -0.11602 0.17255 88 12 H 1S 0.11796 0.06197 -0.16302 -0.14681 -0.08521 89 2S 0.00276 -0.01415 -0.30177 -0.16851 -0.27440 90 13 H 1S 0.01567 0.00760 -0.21125 -0.01015 0.09911 91 2S 0.05480 -0.04551 -0.29395 -0.16590 0.05951 92 14 H 1S 0.25844 -0.06501 0.08099 0.12312 -0.00309 93 2S 0.23077 -0.01776 0.04354 0.26043 0.08971 94 15 H 1S 0.02101 -0.01602 0.10608 0.08884 -0.11854 95 2S 0.12321 0.06611 0.09782 0.11961 -0.41085 96 16 H 1S -0.04430 0.22585 -0.15020 0.11484 0.16529 97 2S -0.06367 0.15069 0.03614 0.21741 0.25193 98 17 C 1S 0.00450 -0.02199 -0.00055 0.01977 0.02448 99 2S -0.07052 0.09651 0.00556 -0.13287 -0.01710 100 2PX 0.01562 -0.04098 -0.07776 0.16149 0.14833 101 2PY 0.03929 -0.34482 0.03201 0.21584 0.14307 102 2PZ 0.36112 -0.41128 -0.09872 -0.03161 0.22047 103 3S -0.10584 0.00464 0.14591 0.37693 -0.11619 104 3PX 0.12530 -0.05537 0.22262 -0.36342 -0.44642 105 3PY -0.17745 0.42848 -0.14641 -0.46596 -0.38573 106 3PZ -0.65787 0.92746 0.08950 0.11639 -0.67813 107 4XX -0.02004 0.03434 0.02721 0.01033 0.00670 108 4YY -0.04236 -0.01640 -0.00313 0.02190 0.01643 109 4ZZ 0.04108 -0.02688 -0.01938 -0.02374 0.00009 110 4XY 0.00499 -0.00534 0.01659 0.01071 0.03350 111 4XZ 0.01278 -0.00869 0.00822 -0.00495 -0.03207 112 4YZ -0.01709 0.00330 0.00690 0.03407 -0.01717 113 18 H 1S 0.21791 -0.20675 -0.06923 -0.00293 0.04449 114 2S 0.10205 -0.35277 0.01777 -0.00266 0.38848 115 19 H 1S -0.05107 0.05765 0.08364 0.13196 0.24179 116 2S -0.09023 0.06841 -0.14254 0.18501 0.07241 117 20 H 1S -0.00253 -0.03311 -0.00993 -0.01209 0.05553 118 2S 0.19003 -0.02359 0.13252 -0.04136 0.10678 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.71859 0.72983 0.74489 0.80745 0.81563 1 1 C 1S 0.00106 0.02904 0.02074 -0.01891 -0.00730 2 2S -0.03697 -0.00657 0.01612 -0.00440 -0.00354 3 2PX 0.01918 0.03988 0.13386 -0.03884 -0.37526 4 2PY 0.07890 -0.24439 -0.21529 0.00460 -0.45728 5 2PZ 0.33983 0.15682 -0.39616 0.16803 -0.07552 6 3S 0.32681 -0.14597 -0.42709 -0.16423 -0.30892 7 3PX -0.19318 -0.18924 -0.52514 0.35741 1.27271 8 3PY -0.25532 0.82585 0.49479 -0.44593 1.03058 9 3PZ -0.96234 -0.67376 1.12151 -0.34338 0.32195 10 4XX -0.02590 0.02604 -0.00408 -0.00176 0.03491 11 4YY -0.00235 0.00375 0.02980 0.00763 -0.06286 12 4ZZ 0.02823 -0.00823 -0.01296 -0.02716 0.01088 13 4XY -0.03897 -0.01224 0.02936 0.00772 0.02756 14 4XZ -0.01933 -0.00955 0.03598 -0.01275 0.02247 15 4YZ 0.00438 0.03098 -0.00884 0.01158 0.01937 16 2 C 1S 0.00468 -0.00159 -0.00279 -0.00875 0.00266 17 2S -0.15425 -0.10580 0.07147 -0.01289 -0.08191 18 2PX -0.16510 0.52806 -0.25780 -0.36962 -0.05282 19 2PY -0.58288 -0.26552 -0.41809 -0.08040 0.24440 20 2PZ -0.30468 -0.52344 0.23750 -0.36695 -0.05589 21 3S 0.71439 0.43789 -0.42656 -0.38052 0.24136 22 3PX 0.24979 -1.41538 1.26009 1.28375 -0.20800 23 3PY 1.70229 0.26868 0.62250 0.38098 -1.29748 24 3PZ 0.74257 1.70586 -0.79665 0.84750 -0.15420 25 4XX 0.00264 -0.04466 -0.02528 -0.02947 -0.01896 26 4YY -0.02227 -0.00904 0.03129 0.01896 0.02459 27 4ZZ 0.02122 0.04868 -0.01662 -0.00943 -0.00758 28 4XY 0.00140 0.03774 0.02825 -0.02608 0.00023 29 4XZ -0.00460 -0.00260 0.00867 0.03545 -0.01145 30 4YZ 0.01003 0.00903 0.01991 0.01704 0.01372 31 3 C 1S 0.00608 -0.01220 0.01532 0.00171 -0.00357 32 2S 0.06152 0.17813 -0.30354 -0.07175 0.17147 33 2PX -0.03183 0.21388 0.03776 -0.43362 -0.27450 34 2PY 0.16815 -0.06720 -0.46485 0.03028 -0.08748 35 2PZ -0.11992 0.06545 0.20228 0.38690 -0.68698 36 3S -0.31806 -1.16085 1.65934 0.49449 -0.87199 37 3PX 0.30175 -0.87689 0.05432 1.06881 0.56892 38 3PY -0.63738 0.09111 1.29052 0.08218 0.21108 39 3PZ 0.36175 -0.25436 -0.63310 -1.23942 1.83327 40 4XX 0.00583 -0.04372 0.05397 0.01726 -0.01212 41 4YY -0.00243 0.03621 -0.04867 -0.00803 -0.01428 42 4ZZ 0.00188 -0.00469 0.00671 -0.00431 0.02424 43 4XY 0.04095 -0.03350 -0.00317 0.01269 0.00313 44 4XZ 0.01144 0.04046 -0.01079 -0.01129 -0.00510 45 4YZ -0.02074 0.04734 -0.00063 0.03450 -0.01062 46 4 C 1S 0.00041 -0.00058 -0.01771 0.01288 0.01732 47 2S 0.00718 -0.03420 0.13931 0.07811 -0.07116 48 2PX -0.13507 -0.01523 0.09905 -0.34327 -0.17913 49 2PY 0.30253 -0.08027 -0.09964 -0.39289 0.04772 50 2PZ 0.37916 -0.19083 0.23374 -0.07803 0.26252 51 3S 0.22645 -0.19361 -0.71970 -0.29341 0.48992 52 3PX 0.60051 -0.25707 -0.64705 0.58573 0.76733 53 3PY -0.89556 0.18461 0.44990 0.84234 -0.62525 54 3PZ -0.80981 0.38856 -0.69797 0.41917 -0.77864 55 4XX 0.01247 0.00577 -0.01739 -0.02127 0.00071 56 4YY 0.04009 -0.01986 0.01395 0.02055 0.02368 57 4ZZ -0.04038 0.00653 -0.01749 0.01218 -0.00509 58 4XY -0.01113 0.01600 0.03184 -0.01935 -0.01691 59 4XZ 0.00063 0.00285 -0.01969 0.00783 0.03700 60 4YZ 0.01989 0.01066 0.00523 -0.00813 -0.00677 61 5 C 1S 0.00183 0.00273 0.00170 0.03228 0.01256 62 2S -0.03654 0.00882 0.00838 0.05521 -0.00161 63 2PX 0.00170 -0.04524 -0.10436 -0.15675 0.02905 64 2PY -0.30633 -0.01782 0.01481 0.30263 -0.15239 65 2PZ -0.20522 0.10152 -0.17310 -0.04257 -0.21161 66 3S 0.21997 -0.16416 -0.01853 -0.05634 0.15127 67 3PX -0.00020 -0.12365 0.28661 0.94960 0.22031 68 3PY 0.90618 -0.10565 -0.14309 -0.67267 0.55913 69 3PZ 0.53676 -0.20895 0.50834 -0.11700 0.41306 70 4XX -0.00040 0.00865 -0.00049 0.01327 0.00513 71 4YY 0.00936 -0.00536 0.01170 0.03198 -0.02771 72 4ZZ -0.01097 -0.00104 -0.00274 -0.00187 0.03510 73 4XY -0.00162 -0.00536 0.00987 0.01714 -0.02170 74 4XZ -0.03991 0.01001 -0.02636 0.00437 -0.01828 75 4YZ 0.02693 -0.00736 -0.01028 -0.02013 -0.00628 76 6 H 1S -0.11746 0.26117 0.05011 -0.13918 0.01582 77 2S -0.00611 -0.09704 0.48767 -0.23027 -0.79136 78 7 H 1S 0.02931 0.23603 0.28313 -0.06492 -0.13515 79 2S -0.28362 0.28920 0.38992 -0.27461 0.85711 80 8 H 1S 0.06755 0.05302 0.08727 -0.24521 -0.03311 81 2S 0.33351 0.49754 -0.41218 0.24266 -0.19439 82 9 H 1S 0.11431 0.19525 -0.09244 -0.17787 -0.02684 83 2S 0.12940 0.50337 -0.25543 0.48530 0.00001 84 10 H 1S 0.01880 0.19629 -0.04144 0.17542 -0.15267 85 2S -0.10718 -0.03454 0.48413 -0.15153 0.69274 86 11 H 1S 0.00295 -0.11670 0.17222 -0.01755 0.12034 87 2S -0.13394 0.26866 0.09704 0.59033 -0.97355 88 12 H 1S -0.08361 -0.00539 -0.16188 0.08452 0.17809 89 2S -0.21350 0.14832 -0.21564 0.19397 -0.39982 90 13 H 1S 0.10124 -0.03259 -0.09143 0.15638 0.13680 91 2S 0.36875 -0.03821 -0.09257 -0.46483 0.27389 92 14 H 1S 0.04658 -0.05274 0.01485 0.25865 -0.03601 93 2S 0.41354 -0.04486 0.03266 -0.29685 0.48499 94 15 H 1S 0.01183 -0.04277 0.02858 0.16635 0.22679 95 2S -0.23718 0.10036 -0.24120 0.12825 -0.34505 96 16 H 1S -0.05814 0.02352 -0.06117 0.26050 0.13185 97 2S -0.11376 -0.09449 0.26870 0.61217 -0.03290 98 17 C 1S -0.01234 -0.02121 -0.02268 -0.02414 -0.01271 99 2S 0.19719 0.07930 0.00241 0.01614 -0.11265 100 2PX -0.05093 -0.09247 0.25504 -0.16630 0.03443 101 2PY -0.12811 -0.30625 -0.24781 -0.02227 -0.11786 102 2PZ -0.28500 0.35205 -0.02765 0.06425 0.25063 103 3S -1.26411 -0.16330 0.12270 -0.17145 1.01313 104 3PX 0.21267 0.41059 -0.70893 0.37063 -0.26633 105 3PY 0.51801 0.93267 0.86911 0.49794 0.28863 106 3PZ 0.82604 -1.05650 0.26354 -0.07877 -0.80418 107 4XX 0.06709 -0.02626 -0.00052 -0.00699 -0.03152 108 4YY -0.06262 -0.00132 -0.01247 0.00247 0.03552 109 4ZZ -0.01741 0.01425 -0.00074 -0.01966 -0.00626 110 4XY -0.03745 0.01517 0.00160 -0.01374 0.03787 111 4XZ -0.02267 -0.00838 -0.03896 0.01991 -0.02612 112 4YZ -0.04475 -0.04838 0.01412 -0.00978 0.00705 113 18 H 1S -0.15128 -0.06198 -0.10901 -0.19194 -0.10466 114 2S -0.18898 0.47436 -0.16056 0.07817 0.34596 115 19 H 1S 0.14111 -0.03676 -0.12631 -0.22684 -0.07217 116 2S -0.03678 -0.46402 0.09420 -0.21785 -0.23542 117 20 H 1S 0.09755 -0.17839 -0.25698 -0.03087 -0.22754 118 2S 0.05079 -0.35766 -0.48591 -0.13510 -0.38709 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.85668 0.86919 0.88638 0.89958 0.90311 1 1 C 1S -0.00295 -0.01705 -0.01830 0.00033 -0.01868 2 2S -0.10503 0.00197 -0.02004 -0.09210 0.07391 3 2PX 0.18678 0.06964 -0.11889 -0.38283 0.02001 4 2PY 0.18951 -0.01665 -0.20651 -0.21678 -0.17775 5 2PZ 0.09487 -0.20322 0.06642 0.06702 -0.30038 6 3S 0.82283 0.12317 0.16295 0.60188 0.04949 7 3PX -0.77766 -0.06761 0.56855 0.32895 -0.18020 8 3PY -0.55817 -0.12360 0.48335 0.41602 0.06815 9 3PZ -0.31808 0.18849 -0.06862 -0.20936 0.45924 10 4XX -0.00343 -0.02577 0.01740 0.05877 -0.00971 11 4YY 0.01846 -0.02792 -0.00462 -0.06961 -0.06570 12 4ZZ -0.00754 0.04091 -0.02458 0.00323 0.07406 13 4XY -0.04286 -0.02770 -0.00121 -0.01134 -0.04166 14 4XZ -0.01090 0.00972 0.03517 -0.05781 -0.00542 15 4YZ -0.04030 -0.02958 0.02032 -0.06094 -0.07520 16 2 C 1S 0.00176 -0.01308 -0.00496 0.01211 -0.00262 17 2S 0.08399 0.19045 0.02922 -0.09957 -0.07383 18 2PX 0.13833 -0.03616 0.00285 0.01621 -0.03703 19 2PY -0.18527 0.03909 0.06535 -0.15861 -0.09831 20 2PZ 0.06010 -0.48709 -0.29261 0.32501 -0.09400 21 3S -0.89523 -0.28260 -0.25360 -0.00201 0.09404 22 3PX -0.36545 -0.01529 -0.13396 0.08018 0.12115 23 3PY 0.76493 0.07349 -0.14242 0.83227 0.44937 24 3PZ -0.48670 0.89982 0.32272 -0.71994 0.14545 25 4XX -0.03143 0.05599 0.00190 -0.03051 0.00244 26 4YY 0.03364 0.01743 0.05094 -0.02283 0.00142 27 4ZZ -0.01556 -0.04638 -0.05308 0.03865 -0.01486 28 4XY -0.03359 0.01008 0.00601 -0.01122 -0.02627 29 4XZ -0.00036 -0.00255 -0.02600 -0.00651 -0.02350 30 4YZ -0.00532 0.00414 -0.02203 -0.01875 0.02320 31 3 C 1S -0.00638 -0.00183 -0.01225 -0.00064 -0.01646 32 2S -0.11746 0.00996 0.05093 -0.02525 0.07355 33 2PX -0.09666 0.03409 -0.03480 0.06583 -0.03218 34 2PY -0.55044 -0.16677 0.08210 0.01879 -0.15065 35 2PZ -0.27729 -0.12051 0.14036 0.02662 0.06654 36 3S 0.51356 -0.14079 -0.38837 0.21219 0.16639 37 3PX 0.52363 -0.27589 0.32776 0.59991 -0.05500 38 3PY 1.47568 -0.06592 -0.48007 -0.21198 0.27982 39 3PZ 0.44030 0.11481 0.03971 -0.13570 -0.09310 40 4XX -0.00402 0.01250 0.01810 0.00345 0.01583 41 4YY -0.03538 -0.03055 0.02173 -0.01937 -0.01855 42 4ZZ 0.02784 0.02300 -0.04842 0.01455 0.00409 43 4XY -0.03824 0.00818 -0.01076 0.02877 -0.00012 44 4XZ -0.00761 0.00851 -0.01155 0.01492 0.01099 45 4YZ 0.02216 -0.05371 -0.03866 -0.01707 -0.02083 46 4 C 1S -0.01037 -0.01143 -0.01900 -0.00467 0.00146 47 2S 0.06918 0.06336 0.13551 -0.03924 -0.10160 48 2PX 0.11159 0.04927 0.10613 0.02434 0.03674 49 2PY 0.13599 -0.18183 0.48924 -0.00939 0.05249 50 2PZ -0.10637 -0.58075 0.04775 -0.17164 0.16983 51 3S -0.23737 -0.14675 0.06951 0.26022 0.08156 52 3PX -0.86586 0.02784 -0.02687 -0.05830 -0.18621 53 3PY -0.37401 0.47739 -0.88516 -0.20882 -0.00167 54 3PZ 0.07601 0.93669 -0.10222 0.52134 -0.44145 55 4XX 0.00966 0.02068 0.06794 0.02631 -0.03131 56 4YY -0.02683 0.08257 -0.05662 0.00017 0.00789 57 4ZZ 0.01490 -0.10146 0.01293 -0.03067 0.00533 58 4XY 0.00861 0.00791 -0.03826 -0.02537 -0.01442 59 4XZ 0.00936 0.00620 0.00670 -0.01733 -0.04546 60 4YZ 0.01243 0.02790 -0.02295 0.06561 -0.03612 61 5 C 1S 0.00104 -0.01881 -0.02326 -0.00292 -0.01071 62 2S 0.07105 -0.02628 0.04201 0.03614 0.03235 63 2PX -0.18516 -0.03081 -0.23234 -0.30303 0.18529 64 2PY 0.07769 -0.20304 0.34155 0.46192 -0.07853 65 2PZ -0.21707 -0.26496 0.08066 -0.15788 0.53648 66 3S -0.62945 0.20053 -0.11547 -0.27504 -0.02217 67 3PX 0.18936 -0.13045 0.11302 0.38424 -0.30692 68 3PY -0.47168 0.30583 -0.54721 -0.81969 0.05940 69 3PZ 0.55823 0.35274 -0.01680 0.28508 -0.74747 70 4XX -0.02359 -0.01006 -0.05333 -0.07431 0.05959 71 4YY -0.01482 -0.04988 0.05201 0.04135 0.06751 72 4ZZ 0.03925 0.04348 -0.01326 0.02873 -0.13144 73 4XY -0.00572 -0.00307 0.06942 0.06653 -0.03902 74 4XZ 0.00294 -0.03713 -0.02260 -0.03156 0.03631 75 4YZ -0.04048 -0.01617 0.04189 0.05434 -0.00397 76 6 H 1S -0.04545 -0.17581 -0.17590 0.37120 -0.11388 77 2S 0.34114 0.21617 -0.35614 -0.80069 0.24977 78 7 H 1S -0.15805 -0.23171 -0.05991 -0.33651 -0.51091 79 2S -0.50433 0.12882 0.26590 0.55733 0.62780 80 8 H 1S -0.02392 0.09198 -0.22573 0.10089 0.22060 81 2S 0.08281 -0.37541 0.09932 0.00380 -0.65044 82 9 H 1S -0.09860 -0.33969 -0.33544 0.24143 -0.10715 83 2S -0.07779 0.89514 0.51991 -0.75841 0.14375 84 10 H 1S -0.08208 -0.26676 -0.20867 -0.02612 -0.15828 85 2S 0.91525 0.26263 -0.13919 -0.06351 0.24273 86 11 H 1S 0.17540 -0.04951 -0.35445 0.07124 -0.06087 87 2S -0.49213 -0.23652 0.25204 -0.02234 0.03431 88 12 H 1S -0.02925 -0.49429 -0.10668 -0.11214 0.00373 89 2S 0.11049 1.08691 -0.07410 0.46891 -0.43033 90 13 H 1S -0.14729 0.16961 -0.39801 0.14076 -0.07749 91 2S 0.27711 -0.78510 0.88815 -0.07391 0.20059 92 14 H 1S -0.15794 -0.27368 0.14880 0.30010 0.06981 93 2S 0.09025 0.44961 -0.65857 -0.68676 -0.31219 94 15 H 1S 0.11770 0.07737 -0.19865 0.07994 -0.59779 95 2S -0.39969 -0.50294 0.10207 -0.27785 1.11936 96 16 H 1S 0.00951 -0.20249 -0.48614 -0.45628 0.30254 97 2S 0.43284 -0.01005 0.71161 1.08244 -0.71568 98 17 C 1S -0.00230 0.00639 -0.02279 0.01905 -0.00483 99 2S -0.09971 -0.05179 0.05787 -0.08777 0.09793 100 2PX -0.71966 0.27825 0.03392 0.00741 -0.09883 101 2PY 0.24415 0.01306 0.14746 -0.13722 0.03060 102 2PZ 0.01650 -0.02486 -0.08774 0.25450 0.30421 103 3S 0.10129 -0.18876 0.13128 -0.25971 -0.49073 104 3PX 1.89188 -0.36063 -0.23971 0.01123 0.32958 105 3PY -0.51634 0.06761 -0.00783 0.18910 0.15842 106 3PZ 0.17372 0.09056 0.15173 -0.11692 -0.33567 107 4XX 0.05411 0.00209 -0.02836 0.07543 0.07984 108 4YY -0.05973 0.02008 -0.01786 -0.00530 0.01747 109 4ZZ -0.00908 -0.02837 0.04538 -0.07724 -0.08642 110 4XY 0.08245 -0.05159 0.03695 -0.05560 -0.01479 111 4XZ 0.01907 0.02880 -0.02867 0.00476 0.00789 112 4YZ 0.00173 -0.00777 0.05361 -0.02611 -0.01719 113 18 H 1S -0.05997 -0.11860 -0.01309 -0.20747 -0.45542 114 2S -0.13498 0.04773 -0.29274 0.45984 0.73808 115 19 H 1S 0.18448 -0.13746 -0.11299 0.22575 0.08356 116 2S -1.22577 0.38419 0.17191 -0.21148 -0.38929 117 20 H 1S -0.26283 0.26107 -0.43423 0.38234 0.10841 118 2S 1.23265 -0.33547 0.22785 -0.44217 -0.13241 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.90745 0.91673 0.92241 0.94287 0.95322 1 1 C 1S -0.02893 0.01402 -0.00013 -0.01051 0.00893 2 2S 0.06036 -0.12251 -0.08410 0.24792 -0.24326 3 2PX -0.03536 -0.14363 -0.31181 0.24998 0.03166 4 2PY 0.06809 -0.03872 -0.27384 0.20921 0.11130 5 2PZ 0.45210 0.24524 0.24391 0.23522 0.00499 6 3S -0.10579 -0.05761 0.34228 -0.56652 0.57559 7 3PX 0.12021 0.35224 0.28308 -0.45031 -0.22526 8 3PY -0.24162 0.08515 0.27884 -0.47483 -0.17682 9 3PZ -0.44405 -0.24210 -0.50941 -0.46764 0.15564 10 4XX 0.03643 0.01302 0.12031 0.00498 0.02015 11 4YY 0.04809 0.05758 -0.05429 0.07502 0.00335 12 4ZZ -0.10901 -0.07979 -0.06897 -0.05395 -0.04787 13 4XY 0.04169 0.05517 0.00501 -0.00212 0.02435 14 4XZ -0.01823 0.00423 -0.09329 -0.00877 -0.00186 15 4YZ 0.00883 0.04200 -0.06348 0.02855 -0.03417 16 2 C 1S 0.00924 -0.00530 -0.00828 0.00099 -0.00733 17 2S -0.38201 0.11933 0.06049 -0.03328 0.38982 18 2PX -0.10797 -0.16331 -0.02076 0.08373 -0.00658 19 2PY 0.05384 0.01208 -0.14028 0.03398 0.03195 20 2PZ 0.30302 0.00983 -0.07792 -0.15495 -0.19289 21 3S 0.84304 -0.29907 -0.52271 0.29716 -1.00145 22 3PX 0.33273 0.70705 0.22459 -0.36451 0.05314 23 3PY -0.14666 -0.01582 0.59138 -0.31831 -0.02417 24 3PZ -0.76836 -0.15652 0.02965 0.45336 0.15607 25 4XX -0.00713 0.00765 -0.04043 0.04572 0.06200 26 4YY -0.03076 -0.00452 0.04041 -0.01973 0.03774 27 4ZZ -0.00500 0.00067 -0.01868 -0.01446 -0.06648 28 4XY 0.02423 0.00911 0.00155 0.02845 0.00779 29 4XZ 0.02971 0.00021 0.00869 0.05928 0.02619 30 4YZ -0.00494 -0.00488 -0.06372 -0.00686 0.04090 31 3 C 1S -0.02546 -0.00306 0.00135 0.00172 0.01319 32 2S 0.09318 -0.16551 -0.40504 0.00315 -0.76988 33 2PX 0.04729 -0.03029 0.01259 0.10003 0.21859 34 2PY -0.10297 0.12326 -0.10945 -0.36957 0.29839 35 2PZ 0.21140 -0.17034 -0.02159 -0.37312 -0.15061 36 3S 0.02161 0.93750 1.35647 -0.50569 2.03492 37 3PX -0.06158 0.28669 0.11857 -0.57863 -0.49074 38 3PY 0.03508 -0.27151 0.28795 0.70764 -0.44552 39 3PZ -0.16688 0.09384 -0.18666 0.89096 0.21014 40 4XX 0.01308 0.00330 -0.03815 -0.02032 -0.08438 41 4YY 0.00505 -0.08731 -0.00372 -0.08408 -0.01096 42 4ZZ -0.02819 0.06567 -0.00204 0.09516 0.00901 43 4XY -0.01550 0.00786 0.01263 0.00507 -0.00050 44 4XZ -0.03942 0.01281 0.01394 -0.02049 -0.05761 45 4YZ -0.02165 -0.05978 0.02897 -0.01147 0.00969 46 4 C 1S -0.00555 -0.00564 -0.01670 0.00818 -0.01702 47 2S -0.13200 0.29840 -0.03929 -0.47896 0.17493 48 2PX -0.05184 0.02058 0.10955 -0.04766 0.07628 49 2PY 0.02616 -0.11349 0.00824 -0.13398 0.17867 50 2PZ -0.00276 -0.38460 0.04010 0.18640 0.08677 51 3S 0.10503 -0.53753 -0.02052 0.76029 -0.76124 52 3PX 0.22266 0.10356 -0.54085 0.14734 -0.13584 53 3PY 0.16914 0.39103 0.12256 0.17000 -0.10128 54 3PZ -0.06845 0.78086 -0.15312 -0.49458 -0.20925 55 4XX 0.00121 0.01746 -0.01309 -0.06742 -0.01185 56 4YY -0.01955 0.08873 -0.00792 -0.02752 -0.06571 57 4ZZ -0.00917 -0.06462 -0.01010 0.02190 0.06207 58 4XY 0.02808 -0.03160 0.02079 0.00101 0.01557 59 4XZ 0.01437 -0.04421 -0.01234 -0.03994 -0.00327 60 4YZ -0.04030 0.00696 -0.00250 0.03137 -0.00440 61 5 C 1S -0.02575 0.00031 -0.00352 -0.01096 0.01257 62 2S 0.12701 -0.05081 0.02158 -0.01585 -0.63132 63 2PX -0.01178 0.12303 -0.01230 -0.02553 0.11975 64 2PY -0.34485 -0.02658 -0.15104 0.22783 0.05994 65 2PZ -0.07749 0.25102 0.10896 0.22794 -0.06759 66 3S 0.00461 0.21343 -0.29817 0.15961 1.37406 67 3PX -0.05452 -0.12380 -0.04133 -0.08884 -0.29140 68 3PY 0.51426 0.02304 0.03250 -0.21696 -0.03712 69 3PZ 0.08013 -0.48649 0.00120 -0.46307 -0.04386 70 4XX 0.04566 0.02941 0.03493 -0.02209 -0.03613 71 4YY -0.07090 0.05947 0.00800 0.05110 -0.05052 72 4ZZ 0.03066 -0.09070 -0.04532 -0.03991 0.00702 73 4XY -0.00551 -0.01760 -0.04164 0.03635 -0.00499 74 4XZ -0.00938 0.00992 0.01809 -0.00223 0.03042 75 4YZ -0.04884 0.00847 -0.04464 0.08380 0.00482 76 6 H 1S 0.04399 0.14003 0.58286 -0.09211 0.21196 77 2S -0.29721 -0.38282 -1.13085 0.42645 -0.12652 78 7 H 1S 0.04181 0.37858 -0.38835 0.15441 0.08657 79 2S -0.39364 -0.39009 0.49482 -0.62246 -0.20408 80 8 H 1S -0.58767 -0.26252 -0.26779 -0.35772 -0.06404 81 2S 0.83710 0.51056 0.60160 0.78852 -0.11628 82 9 H 1S 0.05983 -0.05103 -0.11430 -0.04618 -0.43043 83 2S -0.83328 -0.02076 0.19520 0.33657 0.77090 84 10 H 1S -0.21696 -0.22865 0.16437 -0.34116 0.29819 85 2S 0.08799 0.19747 -0.26534 1.04141 -0.91076 86 11 H 1S -0.25981 0.29441 0.16346 0.33237 0.34287 87 2S 0.29737 -0.65473 -0.25012 -0.95903 -0.85564 88 12 H 1S -0.07907 -0.38933 -0.09944 0.28194 0.09926 89 2S -0.05729 1.00530 -0.08408 -0.74944 -0.21942 90 13 H 1S -0.20186 0.13928 -0.12810 0.15918 -0.30910 91 2S 0.01654 -0.54831 0.00181 -0.27768 0.62636 92 14 H 1S -0.52674 0.18558 -0.18416 0.33397 0.08417 93 2S 0.78190 -0.33416 0.24239 -0.74249 -0.35839 94 15 H 1S -0.03341 -0.35644 -0.22337 -0.21636 0.28382 95 2S -0.13144 0.66025 0.28005 0.53325 -0.47372 96 16 H 1S -0.07311 0.19617 0.21510 -0.31543 0.08605 97 2S -0.22494 -0.41122 -0.31128 0.20080 -0.49482 98 17 C 1S -0.02398 0.01246 0.00579 -0.00419 -0.00737 99 2S 0.10093 -0.21130 -0.18791 -0.06179 0.20097 100 2PX 0.05281 -0.14246 0.14139 0.21101 0.05965 101 2PY -0.08834 -0.03437 0.14436 -0.06822 0.02692 102 2PZ 0.35717 0.00636 -0.40368 -0.03094 0.27229 103 3S 0.00764 0.33351 0.06266 0.23459 -0.30984 104 3PX -0.17343 -0.26084 -0.07800 -0.07739 -0.20651 105 3PY 0.15456 0.08573 -0.13443 0.06444 -0.13784 106 3PZ -0.37595 0.09622 0.85911 -0.09944 -0.35126 107 4XX 0.04088 0.04680 -0.06559 -0.03234 0.06274 108 4YY 0.03658 -0.04967 -0.04299 0.02368 0.05882 109 4ZZ -0.08287 -0.02190 0.08210 -0.00532 -0.08727 110 4XY -0.03254 0.05192 -0.04105 -0.03536 -0.02119 111 4XZ 0.00063 -0.11312 0.05654 0.05842 0.00899 112 4YZ 0.01506 0.02683 0.01090 -0.02706 0.03438 113 18 H 1S -0.46116 0.02005 0.37660 0.00613 -0.47829 114 2S 0.68168 -0.06950 -1.04016 -0.00844 0.82219 115 19 H 1S -0.07914 0.54706 -0.36985 -0.28998 0.01917 116 2S -0.00595 -0.50882 0.66003 0.31740 0.09454 117 20 H 1S 0.07641 -0.24710 0.05295 0.24537 0.11615 118 2S -0.41053 0.21877 0.09691 -0.40993 -0.27174 71 72 73 74 75 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.96873 0.97036 0.97264 0.99829 1.01140 1 1 C 1S 0.01840 0.00590 -0.03198 0.00121 -0.00018 2 2S -0.97577 -0.22124 -0.23944 -0.95880 0.27877 3 2PX -0.09967 -0.08513 0.12707 -0.26870 -0.06544 4 2PY 0.28879 -0.11781 -0.04398 0.25001 0.01182 5 2PZ -0.11230 -0.05068 0.04032 0.07502 0.07544 6 3S 1.82714 0.50856 1.06239 2.53355 0.13089 7 3PX 0.43418 -0.00561 0.03346 0.47048 -0.02040 8 3PY -0.60273 0.16397 0.46909 -0.43342 0.52402 9 3PZ 0.14520 0.26783 -0.20899 -0.27911 -0.41468 10 4XX -0.08324 -0.00074 -0.02672 -0.06611 0.02070 11 4YY -0.06109 0.01696 -0.01438 -0.04548 0.04384 12 4ZZ 0.00362 -0.03831 -0.00017 -0.02386 -0.00556 13 4XY 0.05027 0.01548 -0.05539 0.02245 -0.06566 14 4XZ -0.01379 0.01061 0.06152 -0.01110 0.04186 15 4YZ 0.03966 -0.03738 0.05246 0.02401 0.03906 16 2 C 1S -0.01643 -0.00580 -0.00344 -0.00257 0.00690 17 2S -0.09201 0.31753 -0.46959 -0.23903 0.42818 18 2PX -0.11259 -0.01346 0.21552 0.07136 0.13755 19 2PY 0.12648 -0.03399 -0.07564 -0.04271 -0.13157 20 2PZ -0.09757 -0.21200 0.15475 0.03018 0.01580 21 3S 0.01478 -1.00383 -0.18344 0.23196 -1.23708 22 3PX 0.25070 0.24553 -0.67891 -0.39490 -0.57588 23 3PY -0.51922 0.20357 0.39171 0.16356 0.78871 24 3PZ 0.25360 0.21202 -0.74877 -0.19711 -0.06996 25 4XX -0.02972 0.07429 -0.08648 -0.02356 0.02752 26 4YY -0.03688 0.02661 -0.04547 -0.02164 0.03498 27 4ZZ 0.01923 -0.07692 0.01895 -0.00115 -0.01530 28 4XY 0.01870 -0.00669 -0.05487 0.03180 -0.00375 29 4XZ 0.01488 -0.02914 0.02607 -0.01047 0.05975 30 4YZ 0.03707 -0.00572 0.00526 -0.02675 -0.03921 31 3 C 1S 0.00604 -0.01591 -0.01070 -0.01680 0.01651 32 2S -0.30340 0.06176 -0.83171 0.27517 0.34238 33 2PX -0.18673 0.06872 -0.20289 -0.07909 -0.28096 34 2PY 0.05049 0.00667 0.20999 -0.29396 -0.08107 35 2PZ -0.12237 0.22547 -0.01901 0.08971 -0.05133 36 3S 0.40770 0.14116 1.63980 -1.00726 -0.71460 37 3PX 0.28139 -0.04221 0.84062 0.17958 1.06673 38 3PY -0.02132 -0.12334 -0.50514 0.43509 -0.03712 39 3PZ 0.33584 -0.54763 0.18651 0.06653 0.01914 40 4XX -0.04679 0.03628 -0.10299 0.06946 0.01169 41 4YY -0.00348 0.00194 0.00333 -0.01419 0.02678 42 4ZZ 0.00966 -0.03851 -0.03490 -0.03757 0.03455 43 4XY -0.00433 0.02089 -0.00596 -0.02761 -0.06477 44 4XZ -0.00041 -0.05648 0.05822 0.01009 -0.00176 45 4YZ 0.01855 -0.00677 0.03382 -0.03025 -0.06044 46 4 C 1S 0.00565 0.01088 -0.01873 -0.01183 -0.00345 47 2S 0.07158 -0.64350 -0.56139 -0.18077 0.60064 48 2PX -0.17838 0.06124 0.23621 0.06148 0.10355 49 2PY 0.06383 -0.18749 0.05482 0.05175 0.23552 50 2PZ 0.07345 0.22220 -0.08203 -0.00329 0.01690 51 3S -0.28867 1.40067 1.52607 0.53083 -0.68326 52 3PX 0.59041 -0.10838 -0.87743 -0.28088 -0.36152 53 3PY -0.11090 0.45755 -0.33540 -0.18255 -0.73852 54 3PZ -0.29006 -0.29130 0.21531 -0.07814 0.31406 55 4XX 0.03621 -0.09691 -0.03735 -0.01311 0.11285 56 4YY -0.02085 -0.04116 -0.01284 0.00365 -0.06613 57 4ZZ 0.00032 0.05172 -0.04346 -0.02560 0.05072 58 4XY 0.02227 0.00859 -0.01995 -0.03619 -0.05843 59 4XZ -0.01824 0.00880 0.02032 0.02592 0.00669 60 4YZ -0.02262 0.00148 0.07080 -0.01094 -0.05612 61 5 C 1S -0.02266 -0.02192 -0.01324 0.01145 0.02313 62 2S 0.77433 0.04979 -0.34356 -0.80612 0.26269 63 2PX -0.29297 0.02337 -0.13268 0.28428 -0.05676 64 2PY -0.05154 -0.08358 0.04417 0.06063 0.10476 65 2PZ 0.12787 -0.02999 -0.04309 0.00286 0.00772 66 3S -1.38779 -0.08574 -0.03523 1.65116 -0.94755 67 3PX 0.67687 -0.15256 -0.16295 -0.64415 0.22155 68 3PY 0.16609 0.08356 -0.41618 -0.20062 -0.60329 69 3PZ -0.24947 -0.04647 0.45600 0.14378 0.00954 70 4XX 0.09315 -0.01377 -0.06133 -0.08941 0.01521 71 4YY 0.02185 -0.04508 0.01089 0.00295 0.02898 72 4ZZ -0.00318 0.04031 -0.03673 -0.03212 0.00421 73 4XY 0.04202 0.00242 -0.06617 -0.03389 0.00857 74 4XZ -0.03253 0.02305 0.02154 0.01342 0.03952 75 4YZ -0.01490 0.00833 -0.02554 0.00630 -0.08243 76 6 H 1S 0.15903 0.14115 -0.56407 0.19722 -0.21351 77 2S -0.58801 -0.14728 0.15179 -0.89992 0.12506 78 7 H 1S 0.34377 0.01280 -0.08612 0.25451 0.14753 79 2S -0.93139 0.05212 0.00694 -1.02976 0.04704 80 8 H 1S 0.37974 -0.05599 -0.10557 0.23474 -0.03148 81 2S -0.87068 -0.21187 -0.00300 -0.56379 0.40514 82 9 H 1S -0.01149 -0.46113 0.07105 -0.01229 -0.07112 83 2S 0.11788 0.87007 -0.73319 -0.25216 0.26783 84 10 H 1S 0.10809 -0.09973 0.19581 -0.42380 -0.13196 85 2S -0.15053 -0.12360 -0.86358 0.91758 0.41920 86 11 H 1S 0.14863 -0.25478 0.04893 -0.37425 0.10519 87 2S -0.47020 0.61518 -0.52259 0.52965 0.02385 88 12 H 1S -0.00748 0.44071 -0.08960 -0.12513 0.03503 89 2S -0.13171 -1.02846 -0.02734 -0.04936 0.30447 90 13 H 1S -0.12795 0.16190 0.13851 -0.08707 -0.48725 91 2S 0.35819 -0.54967 -0.28394 0.08284 1.34491 92 14 H 1S -0.30556 -0.21315 -0.09520 0.30538 -0.06244 93 2S 0.60763 0.23398 -0.13175 -0.80027 -0.07613 94 15 H 1S -0.37467 0.06511 -0.15899 0.18363 0.07137 95 2S 0.80528 -0.09132 -0.24116 -0.60456 0.16147 96 16 H 1S -0.29922 -0.18141 0.07828 0.29082 0.32973 97 2S 0.73832 -0.00112 -0.07462 -0.78220 0.25021 98 17 C 1S -0.00502 0.02180 -0.02088 -0.01396 0.03103 99 2S -0.21768 -0.83219 -0.70127 -0.24225 -0.37513 100 2PX -0.04179 -0.19996 0.17454 0.04340 0.19779 101 2PY -0.04021 -0.21416 -0.16447 0.04067 -0.36722 102 2PZ 0.07821 -0.06969 0.05189 -0.01765 0.05493 103 3S 0.67179 1.78348 1.68355 0.51871 0.83176 104 3PX 0.10369 0.13591 -0.12582 0.19034 -0.16062 105 3PY 0.10913 0.36734 0.31117 -0.06908 0.63582 106 3PZ -0.40732 0.32306 -0.04176 0.10907 -0.04927 107 4XX -0.03750 0.03152 -0.02987 -0.02677 0.01885 108 4YY 0.03550 -0.08861 -0.05822 -0.01435 -0.02475 109 4ZZ -0.02694 -0.05070 -0.03274 -0.00453 -0.01764 110 4XY -0.02176 -0.00262 0.01341 -0.03068 -0.06611 111 4XZ 0.01888 -0.04561 0.00955 0.04551 0.05789 112 4YZ -0.03041 0.02243 -0.02343 -0.00568 -0.01174 113 18 H 1S -0.03661 0.15748 -0.01357 -0.02981 0.20183 114 2S 0.21657 -0.67212 -0.30642 -0.21209 -0.23152 115 19 H 1S -0.14243 0.55081 -0.06483 -0.25525 0.13207 116 2S -0.11127 -0.93960 -0.38208 0.11243 -0.18114 117 20 H 1S 0.13834 0.14147 -0.04040 0.05335 0.61776 118 2S -0.45673 -0.40553 -0.49091 -0.13600 -1.26343 76 77 78 79 80 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.03438 1.10312 1.27633 1.40884 1.43319 1 1 C 1S -0.01461 0.00139 0.02640 0.01232 -0.01496 2 2S 0.15162 0.04570 0.35170 0.08420 -0.28257 3 2PX 0.24970 0.07621 -0.14403 0.03411 -0.02999 4 2PY -0.11414 0.14387 -0.05926 0.03500 -0.10090 5 2PZ -0.11071 0.09131 -0.01589 0.06216 0.03143 6 3S -1.56538 0.21816 -1.07810 -0.45226 0.80895 7 3PX -0.11966 -0.31150 0.60426 0.05410 -0.12784 8 3PY -0.37918 0.12952 0.20664 -0.08578 0.20376 9 3PZ 0.42489 0.36604 0.11253 0.19759 0.06116 10 4XX -0.03750 0.05438 0.03008 0.06523 -0.16108 11 4YY -0.00780 0.01334 -0.00257 -0.04683 0.15758 12 4ZZ 0.02201 -0.05509 0.01975 -0.00501 -0.02260 13 4XY 0.04952 0.05316 0.01597 0.15254 0.05428 14 4XZ -0.05186 0.12146 0.03603 0.25744 0.01263 15 4YZ -0.00282 -0.06020 0.01111 -0.15132 -0.21783 16 2 C 1S -0.02201 0.01861 0.01018 -0.00734 -0.00095 17 2S -0.48201 0.43722 0.41061 -0.06423 0.00462 18 2PX -0.29254 0.09823 -0.14738 -0.01092 0.02787 19 2PY 0.23201 0.09574 0.09812 0.01496 -0.02529 20 2PZ -0.10190 0.16890 0.01461 0.00080 0.01773 21 3S 1.87718 -1.20545 -0.54798 0.34237 -0.19454 22 3PX 0.76446 -0.72509 1.09720 0.11486 -0.08770 23 3PY -1.26892 -0.94685 0.11762 -0.29018 0.34273 24 3PZ 0.69900 -1.32124 0.02163 -0.06055 -0.07462 25 4XX -0.02151 0.03316 -0.00079 -0.09274 0.21087 26 4YY -0.09932 0.09223 0.06462 0.04657 -0.24170 27 4ZZ 0.05608 -0.06944 -0.01074 0.03746 0.02843 28 4XY 0.02571 -0.05211 -0.00507 -0.22377 -0.12871 29 4XZ -0.02130 -0.09442 0.01564 -0.35701 0.09671 30 4YZ 0.02616 0.04894 0.04499 0.14465 0.35795 31 3 C 1S -0.00314 0.00957 0.00438 0.00997 -0.02760 32 2S -0.26697 0.16075 -0.03177 0.19999 -0.33119 33 2PX 0.21623 0.04058 -0.31350 -0.04323 0.00944 34 2PY -0.10573 -0.11776 -0.13657 0.00260 -0.10391 35 2PZ -0.02524 -0.15259 -0.02742 -0.00891 0.03863 36 3S 0.16995 -0.25351 -0.35147 -0.51776 1.15241 37 3PX -1.34403 -0.05735 1.91209 0.04773 -0.08977 38 3PY 0.43029 1.09096 0.21518 0.02784 0.13822 39 3PZ 0.20246 1.41484 0.28737 -0.02816 0.02818 40 4XX -0.01701 0.01595 -0.02655 0.08147 -0.25086 41 4YY 0.00275 0.17621 0.03148 -0.05461 0.19679 42 4ZZ -0.02757 -0.15442 -0.01320 -0.00406 0.02242 43 4XY 0.03495 0.03099 -0.01313 0.22649 0.06908 44 4XZ -0.00967 -0.00225 -0.01666 0.32760 -0.06708 45 4YZ 0.02921 0.05131 0.02137 -0.01733 -0.31478 46 4 C 1S -0.00802 0.00821 -0.04970 0.01053 0.01018 47 2S 0.33210 0.26154 -0.95800 0.14331 0.18807 48 2PX -0.35833 0.03507 -0.15076 -0.02038 0.06243 49 2PY 0.14831 0.07566 -0.01078 0.00441 -0.04564 50 2PZ 0.04647 0.12534 -0.00253 0.00338 0.02181 51 3S -1.98180 -0.54573 2.23309 -0.58407 -0.53707 52 3PX 1.17498 -0.25042 1.18854 0.43299 -0.56856 53 3PY 0.15511 -0.90889 -0.09176 0.14763 -0.08360 54 3PZ -0.70251 -1.22689 -0.23124 0.05149 0.04587 55 4XX 0.02305 0.03688 -0.02736 -0.05768 0.18397 56 4YY -0.00453 0.10425 -0.06597 0.06948 -0.18746 57 4ZZ -0.02451 -0.10277 -0.03555 0.00270 0.02157 58 4XY 0.06111 0.09137 0.00910 -0.19199 0.00015 59 4XZ -0.02520 0.11815 0.06969 -0.31586 0.00072 60 4YZ -0.05837 0.04581 0.02245 -0.01549 0.23364 61 5 C 1S 0.00108 0.01222 -0.06475 -0.02491 0.02005 62 2S -0.46408 0.23584 -1.08096 -0.32439 0.17214 63 2PX 0.16517 0.01806 -0.22341 -0.02423 0.00777 64 2PY -0.00037 0.04734 0.02810 -0.01958 -0.02941 65 2PZ 0.04379 0.04728 0.02746 -0.04606 0.02662 66 3S 2.06779 -0.56772 2.64320 1.12836 -0.67340 67 3PX -0.03031 0.06400 0.53668 0.22409 -0.09329 68 3PY 0.52756 0.37126 -0.22051 -0.01785 -0.09520 69 3PZ -0.30663 0.59866 0.16515 -0.22173 0.05923 70 4XX 0.03461 0.00068 -0.08867 0.04202 -0.06814 71 4YY -0.04719 0.06849 -0.01807 -0.05192 0.08797 72 4ZZ -0.01591 -0.02947 -0.05043 -0.02764 0.00197 73 4XY 0.04163 -0.09596 -0.02952 0.16446 0.05543 74 4XZ -0.04624 -0.16498 -0.03310 0.25634 -0.03144 75 4YZ 0.04096 0.03030 -0.03556 0.01204 -0.13561 76 6 H 1S -0.08152 0.07155 0.00655 0.06887 0.03669 77 2S 0.52883 0.18117 -0.18035 0.06776 -0.12011 78 7 H 1S -0.21827 0.14186 0.21863 0.13753 -0.08952 79 2S 0.26023 -0.06467 0.28489 -0.00897 0.01930 80 8 H 1S -0.11839 -0.19791 0.11048 -0.07450 -0.12151 81 2S 0.00041 0.01139 0.01143 -0.01983 -0.10167 82 9 H 1S 0.19477 -0.29840 0.03215 -0.04863 -0.01339 83 2S -0.19295 -0.09498 0.23727 -0.04445 -0.02019 84 10 H 1S 0.07414 0.48184 0.11362 0.03644 -0.16526 85 2S -0.08474 0.20004 0.31278 0.08469 -0.06373 86 11 H 1S -0.05869 -0.40638 -0.04202 0.05617 -0.18758 87 2S -0.08709 -0.09730 -0.07937 0.09643 -0.14440 88 12 H 1S -0.31343 -0.34024 -0.24272 0.06277 0.10222 89 2S 0.15420 -0.08067 -0.47277 0.06222 0.07979 90 13 H 1S -0.37190 0.38444 -0.18427 -0.04797 0.10109 91 2S 0.79058 0.42563 -0.34862 0.06685 0.14468 92 14 H 1S 0.14472 0.27995 -0.25948 -0.18355 0.04434 93 2S -0.26551 0.20802 -0.44839 -0.14199 0.04912 94 15 H 1S 0.10000 -0.19654 -0.33597 0.01714 0.04292 95 2S -0.23504 -0.00890 -0.41613 -0.08287 0.05298 96 16 H 1S -0.09917 0.05389 -0.14330 -0.09437 0.12799 97 2S -0.48655 0.11025 -0.08177 -0.07743 0.03801 98 17 C 1S -0.00042 -0.01197 0.06953 -0.00546 0.01984 99 2S -0.74125 -0.23642 1.06843 -0.04884 0.35199 100 2PX -0.29354 -0.06665 -0.17758 0.03109 0.01142 101 2PY -0.24290 -0.18416 -0.14401 -0.02873 -0.03275 102 2PZ 0.03117 0.07825 -0.02281 -0.00826 -0.05659 103 3S 2.03507 1.70332 -2.55410 0.25653 -0.93348 104 3PX 0.37330 0.36118 0.29448 0.12281 0.01813 105 3PY 0.78797 -0.42371 0.33685 -0.01963 0.18834 106 3PZ -0.60865 -0.16506 -0.07920 -0.04868 -0.13547 107 4XX -0.08965 0.00616 0.02058 0.05931 -0.11236 108 4YY -0.00976 0.00866 0.09816 -0.05378 0.18167 109 4ZZ -0.00243 -0.03207 0.03480 -0.01111 -0.02665 110 4XY -0.02059 0.02981 0.00079 0.15143 0.09458 111 4XZ -0.03098 0.09063 -0.01888 0.15825 -0.09707 112 4YZ -0.08315 0.04359 0.01614 -0.08469 -0.29701 113 18 H 1S 0.29975 -0.07779 0.30579 0.00234 0.19530 114 2S -0.29988 -0.09248 0.41543 -0.02104 0.17059 115 19 H 1S 0.11442 -0.10175 0.23472 -0.11635 0.00522 116 2S -0.95585 -0.33844 0.11834 -0.06729 0.09445 117 20 H 1S 0.18640 0.17096 0.27866 0.08310 -0.02544 118 2S -1.00351 -0.13926 0.34911 -0.05839 0.12728 81 82 83 84 85 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.44492 1.46320 1.54729 1.61267 1.69320 1 1 C 1S 0.07480 -0.10645 -0.00497 0.02898 0.00451 2 2S 0.99712 -1.47763 -0.05968 0.06763 -0.05004 3 2PX -0.05493 0.18070 -0.12110 0.10093 0.08224 4 2PY 0.12634 -0.10492 -0.05215 -0.20108 0.02535 5 2PZ 0.02661 -0.04906 0.04262 -0.02179 -0.01712 6 3S -2.97737 4.13490 0.60593 -1.49464 0.02213 7 3PX 0.32532 -0.78618 0.10039 0.44384 -0.09814 8 3PY -0.69805 0.46164 0.28352 -0.12553 -0.06662 9 3PZ -0.04646 0.13271 -0.15429 0.36897 0.15225 10 4XX -0.03642 -0.08251 -0.18189 -0.01043 0.10503 11 4YY 0.11248 -0.02882 0.18977 -0.00590 -0.09666 12 4ZZ 0.03833 -0.05644 -0.00875 0.02451 -0.00477 13 4XY -0.01729 0.01449 0.03907 0.02865 -0.07894 14 4XZ -0.04950 -0.01915 -0.00985 -0.05974 -0.00799 15 4YZ -0.03804 0.00263 -0.21327 -0.00383 0.18698 16 2 C 1S -0.01427 0.00428 0.00503 -0.13505 -0.02411 17 2S -0.17595 0.07843 -0.09260 -1.84304 -0.32515 18 2PX -0.01466 -0.05761 0.15131 0.12775 0.10876 19 2PY -0.02617 0.00140 -0.04818 -0.01202 0.06245 20 2PZ 0.01373 0.00881 0.01661 -0.03582 0.06346 21 3S 0.56603 -0.29937 -0.18400 6.00180 0.90976 22 3PX 0.38225 -1.06147 -0.38304 0.34982 -0.65100 23 3PY -1.04199 0.57322 0.62954 0.73492 -0.46544 24 3PZ -0.07825 0.13487 -0.18581 0.43121 -0.52765 25 4XX 0.10162 0.02146 0.18857 -0.08954 0.18303 26 4YY -0.11041 -0.02447 -0.16782 0.05743 -0.11398 27 4ZZ -0.01503 0.00677 -0.02368 -0.09049 -0.09266 28 4XY -0.01424 0.06278 -0.04893 -0.01390 0.08179 29 4XZ 0.09284 0.01591 0.05253 -0.02987 0.18802 30 4YZ 0.05389 0.00454 0.20313 -0.07179 -0.06045 31 3 C 1S 0.02521 0.09458 0.00834 -0.03637 0.01662 32 2S 0.48799 1.39413 0.12394 -0.63186 0.19223 33 2PX -0.26056 0.08362 -0.16675 -0.22215 -0.17815 34 2PY 0.11108 -0.04475 0.05118 -0.14458 -0.14027 35 2PZ 0.02631 0.03455 -0.01090 -0.00346 -0.06233 36 3S -0.91091 -3.53997 -0.51889 1.36068 -0.85090 37 3PX 0.36731 -0.58049 0.92851 -1.08976 0.08377 38 3PY -0.15546 0.31001 -0.29577 0.58149 0.92820 39 3PZ -0.08335 -0.30725 -0.03543 -0.00620 0.95113 40 4XX -0.02589 0.07636 0.07568 0.00193 -0.13510 41 4YY 0.06568 0.03958 -0.07534 -0.03171 0.15939 42 4ZZ 0.01588 0.04904 0.00652 -0.01526 -0.00421 43 4XY -0.03369 -0.02484 0.02000 -0.06896 0.25931 44 4XZ -0.05977 -0.02124 -0.11360 0.02156 0.06864 45 4YZ -0.05552 0.03727 0.12250 0.06274 -0.25451 46 4 C 1S 0.06542 0.03038 -0.03760 0.09681 -0.01127 47 2S 0.89774 0.50595 -0.24259 1.17915 -0.02357 48 2PX 0.04895 0.10861 0.15238 0.02831 0.15385 49 2PY -0.04142 -0.02238 0.05309 -0.02611 0.01644 50 2PZ 0.03577 0.02653 -0.06383 -0.03048 0.05094 51 3S -2.97728 -1.48790 1.64936 -4.18181 0.39514 52 3PX 1.22091 0.47449 -0.53775 -0.32562 -0.71754 53 3PY 0.24864 -0.01369 -0.31937 0.37565 -0.53362 54 3PZ -0.23706 -0.02968 0.34995 -0.21791 -0.52977 55 4XX 0.01961 0.02575 -0.31346 0.02118 -0.02820 56 4YY 0.03564 0.00718 0.26355 0.00053 0.04533 57 4ZZ 0.03417 0.00867 0.03362 0.07074 -0.01960 58 4XY 0.00259 -0.01371 0.14648 0.06577 -0.01190 59 4XZ 0.06166 0.03900 0.03408 0.04943 -0.32041 60 4YZ 0.00315 0.00814 -0.39439 -0.04637 0.01437 61 5 C 1S -0.09776 -0.05359 0.01537 -0.02869 0.01666 62 2S -1.21296 -0.72920 0.19918 -0.23529 0.01194 63 2PX -0.08254 -0.06506 -0.10258 0.11201 -0.10944 64 2PY 0.02339 0.03528 0.10911 0.00035 0.00385 65 2PZ -0.00614 -0.01091 -0.04425 0.02528 -0.03877 66 3S 4.19089 2.28077 -1.18051 1.44626 -0.62106 67 3PX 1.00657 0.46992 -0.20503 0.25531 -0.04091 68 3PY 0.25137 -0.01014 -0.33242 0.31647 -0.15552 69 3PZ -0.19310 -0.03266 0.20091 -0.26840 0.36356 70 4XX -0.02944 -0.04207 0.24823 0.04196 0.21304 71 4YY -0.04718 -0.00952 -0.25683 -0.05404 -0.17308 72 4ZZ -0.05537 -0.02742 0.02009 -0.01028 -0.03815 73 4XY -0.01401 -0.00321 -0.19668 -0.00784 0.11298 74 4XZ -0.05211 -0.03395 0.03867 -0.04370 0.23738 75 4YZ -0.00647 -0.01300 0.37057 0.00285 0.19550 76 6 H 1S 0.31475 -0.30757 0.01480 0.06180 0.02033 77 2S 0.34588 -0.21138 -0.21092 0.02607 0.11851 78 7 H 1S 0.18068 -0.37506 -0.02387 0.15503 0.00720 79 2S 0.05129 -0.43734 0.03337 0.29816 -0.09493 80 8 H 1S 0.31459 -0.43500 -0.02672 0.02492 0.02033 81 2S 0.35657 -0.57147 0.01238 -0.03106 -0.08212 82 9 H 1S -0.03300 0.04159 -0.01304 -0.50179 -0.17490 83 2S -0.12514 0.01891 -0.08930 -0.46683 -0.24811 84 10 H 1S 0.07392 0.40325 0.01565 -0.10604 0.25845 85 2S 0.04065 0.53646 0.02041 0.13162 0.55310 86 11 H 1S 0.09581 0.43872 0.06409 -0.14546 -0.16321 87 2S 0.21928 0.64448 0.05798 -0.18224 -0.21837 88 12 H 1S 0.23050 0.14583 -0.17264 0.33872 -0.12784 89 2S 0.27010 0.14200 0.01622 0.36934 -0.20121 90 13 H 1S 0.23516 0.11679 -0.19678 0.34891 0.08374 91 2S 0.26289 0.20656 -0.00652 0.43915 0.24844 92 14 H 1S -0.35276 -0.18585 0.10103 -0.03385 0.04978 93 2S -0.37897 -0.34901 -0.00492 -0.07852 0.00582 94 15 H 1S -0.37101 -0.19577 0.06755 -0.07768 0.06911 95 2S -0.40355 -0.32293 0.02712 -0.01590 -0.12786 96 16 H 1S -0.31940 -0.15717 -0.02280 -0.13272 0.07046 97 2S -0.22986 -0.10424 0.22805 -0.26039 0.12434 98 17 C 1S -0.06993 0.02150 0.00971 0.10112 0.00574 99 2S -1.01716 0.27170 0.16730 1.06789 0.19016 100 2PX -0.03825 0.15654 0.05926 0.02461 -0.11756 101 2PY 0.16081 -0.09918 -0.02024 0.02847 -0.04840 102 2PZ -0.03279 -0.00250 -0.04970 0.05075 0.02852 103 3S 2.79334 -0.73027 -0.58810 -4.35122 -0.14183 104 3PX 0.06187 -0.50791 -0.02058 0.37571 0.43156 105 3PY -0.51991 0.39534 0.14284 1.14081 -0.09896 106 3PZ 0.03267 -0.05251 0.11462 0.37094 -0.07666 107 4XX -0.06520 0.00285 -0.02583 0.11407 -0.09560 108 4YY -0.00385 0.02684 0.07106 -0.10674 0.02958 109 4ZZ -0.04366 0.00773 -0.03253 0.08679 0.07506 110 4XY -0.02661 -0.01701 0.07949 0.03152 -0.33753 111 4XZ -0.04985 0.00726 -0.00360 0.08831 -0.35979 112 4YZ -0.05644 -0.00208 -0.18665 0.03440 0.22652 113 18 H 1S -0.26113 0.11500 0.09164 0.30741 0.01071 114 2S -0.43342 0.10328 -0.00929 0.30909 0.05511 115 19 H 1S -0.27841 0.14549 -0.00318 0.30075 0.01827 116 2S -0.32290 0.33382 0.12799 0.27045 -0.14674 117 20 H 1S -0.20026 -0.02630 0.00310 0.38030 0.00471 118 2S -0.23019 -0.33669 0.03383 0.30838 0.25683 86 87 88 89 90 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.73432 1.79057 1.83990 1.84508 1.91002 1 1 C 1S 0.04460 -0.01236 -0.04805 -0.00438 -0.00318 2 2S 0.26964 0.27461 -0.40789 -0.03147 0.23998 3 2PX 0.15119 -0.10769 -0.08672 -0.00176 -0.10846 4 2PY -0.04213 0.14478 0.09219 0.04042 0.06467 5 2PZ 0.00118 0.04164 0.00623 0.02298 -0.02617 6 3S -1.93274 0.07676 2.38121 0.27899 -0.31999 7 3PX 0.13761 -0.01767 -0.71543 -0.02524 0.40849 8 3PY -0.72003 -0.22931 0.21703 -0.04610 -0.03891 9 3PZ 0.26814 -0.34400 -0.46672 -0.30661 0.05598 10 4XX 0.24435 0.04254 0.28193 0.10681 -0.19330 11 4YY -0.26237 -0.13101 -0.23587 -0.10929 0.03423 12 4ZZ 0.04094 0.07751 -0.05092 0.00751 0.17805 13 4XY -0.01107 0.36013 0.09307 0.10992 0.19776 14 4XZ 0.23153 0.28333 0.24048 0.19261 -0.24854 15 4YZ 0.22203 -0.05024 0.13314 -0.03555 0.04529 16 2 C 1S -0.09882 -0.04613 0.10543 0.00305 -0.00855 17 2S -1.12274 -0.61917 1.18746 -0.01203 -0.11214 18 2PX -0.22000 0.16312 0.02954 0.17649 0.18368 19 2PY -0.08349 -0.21572 -0.23333 0.07451 -0.12283 20 2PZ -0.04173 -0.01522 -0.00570 -0.07470 -0.02669 21 3S 4.35754 2.21441 -4.99261 -0.14770 0.36588 22 3PX 0.68701 -1.02578 0.77988 -0.38016 -0.33667 23 3PY 0.27887 1.09640 1.64062 0.29583 -0.14692 24 3PZ 0.54925 0.07818 -0.02844 0.76466 0.21789 25 4XX -0.19424 -0.02737 -0.23482 0.15692 0.00514 26 4YY 0.16238 0.03417 0.23302 -0.18990 0.01453 27 4ZZ -0.02025 -0.01907 0.02834 0.04162 -0.02799 28 4XY -0.14294 0.33840 0.00784 -0.06050 0.27812 29 4XZ -0.03171 -0.01631 0.04846 -0.34306 -0.25103 30 4YZ 0.06660 0.13493 0.09840 -0.10789 0.14772 31 3 C 1S 0.06038 0.04816 -0.13039 0.01147 0.01400 32 2S 1.01731 0.22072 -0.95078 -0.11357 0.27657 33 2PX 0.09983 -0.03403 0.01693 -0.16993 -0.28004 34 2PY 0.10258 -0.02955 -0.01851 0.00465 0.09616 35 2PZ 0.02495 -0.01615 0.07019 0.08719 -0.02353 36 3S -3.23191 -1.89856 5.51742 -0.20032 -0.93636 37 3PX -0.27103 0.00293 0.18902 0.06390 0.39625 38 3PY -0.88129 -0.52531 0.73802 -0.61070 -0.34903 39 3PZ -0.31236 0.54979 -1.38186 -1.08368 0.18859 40 4XX -0.27024 0.19794 -0.19013 0.13838 -0.02497 41 4YY 0.18158 -0.16701 0.05939 -0.05970 -0.02203 42 4ZZ 0.12042 -0.00901 0.08291 -0.06742 0.04685 43 4XY -0.08872 -0.05994 -0.02468 0.36170 0.17167 44 4XZ -0.08645 -0.04260 -0.05873 0.10421 -0.32996 45 4YZ -0.16790 0.22869 0.09128 -0.14485 0.09282 46 4 C 1S -0.06356 -0.01843 0.09515 -0.00401 -0.02045 47 2S -0.75406 -0.10343 1.03324 -0.00430 -0.27711 48 2PX 0.09853 0.05710 -0.01822 0.09314 0.28583 49 2PY -0.01763 0.02295 -0.06112 -0.06044 -0.01786 50 2PZ -0.05551 -0.01703 0.00693 -0.06984 -0.00391 51 3S 3.01235 1.12564 -4.45524 0.12165 1.18337 52 3PX -0.17081 0.08513 -0.62307 -0.12102 -0.29608 53 3PY -0.11718 -0.60057 1.10551 0.66425 -0.24857 54 3PZ 0.68229 0.13557 -0.22558 1.21187 -0.10742 55 4XX 0.11938 -0.03590 -0.03519 0.03731 0.11877 56 4YY -0.14683 -0.00810 0.03604 -0.00133 -0.17481 57 4ZZ -0.00289 0.05608 0.03587 -0.03783 0.06512 58 4XY 0.13086 -0.13420 0.22486 0.25222 0.32350 59 4XZ 0.09149 0.07121 -0.06597 0.16451 -0.20368 60 4YZ 0.07585 -0.02076 -0.04495 -0.01642 0.14127 61 5 C 1S 0.03995 0.00713 -0.03333 0.00512 0.02177 62 2S 0.23027 0.24922 -0.47862 -0.01606 -0.09084 63 2PX -0.11412 0.05250 0.00780 -0.04100 -0.14461 64 2PY 0.01946 -0.00055 0.00414 0.02614 -0.05264 65 2PZ 0.01746 -0.00084 0.00291 0.07163 0.02418 66 3S -1.53441 -0.76997 1.90476 -0.18874 -0.51073 67 3PX -0.35656 -0.32846 0.63814 -0.02381 0.10271 68 3PY -0.43782 0.04196 0.08616 -0.31205 -0.04686 69 3PZ 0.14342 0.05028 -0.23626 -0.45760 0.19380 70 4XX 0.11360 -0.19017 0.24510 -0.04431 0.16586 71 4YY -0.12944 0.14631 -0.16767 0.03763 -0.07835 72 4ZZ 0.04022 0.03866 -0.08097 -0.00419 -0.09324 73 4XY -0.07953 0.04931 -0.05742 -0.22018 0.28990 74 4XZ -0.12512 0.07692 -0.05656 -0.46345 -0.04505 75 4YZ 0.20463 -0.16919 0.14452 -0.07833 -0.08311 76 6 H 1S 0.20236 -0.03827 -0.20146 -0.05065 -0.09449 77 2S 0.27532 0.03388 -0.15909 -0.01327 -0.05758 78 7 H 1S 0.13749 -0.09299 -0.19882 -0.00595 -0.02254 79 2S -0.02338 -0.09364 -0.24358 -0.14356 0.08254 80 8 H 1S 0.09772 -0.05017 -0.08777 -0.00452 -0.08102 81 2S 0.00077 0.20934 0.00272 0.09252 -0.01088 82 9 H 1S -0.32095 -0.20740 0.45531 0.13654 0.05769 83 2S -0.14105 -0.20081 0.35278 0.27029 0.07524 84 10 H 1S 0.05443 0.17151 -0.53831 -0.16902 -0.00228 85 2S 0.03088 0.06560 -0.25823 -0.28043 0.01236 86 11 H 1S 0.28623 0.10013 -0.34282 0.32077 0.01626 87 2S 0.45360 -0.10283 0.14542 0.30979 0.01573 88 12 H 1S -0.15875 -0.09001 0.34683 0.30514 -0.17175 89 2S 0.00790 -0.03293 0.25676 0.35895 -0.13916 90 13 H 1S -0.24782 -0.00513 0.24681 -0.28453 0.01413 91 2S -0.36149 0.18351 0.02006 -0.35339 -0.04836 92 14 H 1S 0.12056 0.02842 -0.08496 0.01133 0.10701 93 2S -0.07664 0.07882 -0.15610 -0.15575 0.03283 94 15 H 1S 0.10777 0.00582 -0.05875 0.04748 0.07134 95 2S 0.01378 0.08251 -0.08090 0.19485 -0.04330 96 16 H 1S 0.17667 0.02241 -0.13636 0.02973 0.18985 97 2S 0.20642 0.00851 -0.15567 0.01182 0.07175 98 17 C 1S 0.01943 0.03053 0.01364 -0.01494 -0.00014 99 2S -0.17013 -0.04411 0.00230 0.11573 -0.18569 100 2PX 0.09883 0.01217 -0.01601 -0.02933 0.07353 101 2PY 0.27356 0.22007 0.01608 -0.05702 0.06407 102 2PZ -0.03169 -0.00399 0.00742 -0.02964 0.03244 103 3S -1.14800 -1.10117 -0.14838 -0.26586 0.24727 104 3PX -0.20645 0.42716 0.16476 0.22431 -0.15545 105 3PY 0.25649 0.03729 -0.15332 0.17033 -0.11729 106 3PZ 0.61141 0.46844 -0.02897 -0.05065 -0.10785 107 4XX -0.05018 -0.31932 -0.10909 0.09364 0.09348 108 4YY 0.07155 0.36827 0.21271 -0.18003 -0.07789 109 4ZZ -0.02149 -0.03573 -0.09057 0.07375 -0.02098 110 4XY 0.11897 -0.10831 0.11099 -0.23252 0.15649 111 4XZ 0.06158 -0.36968 -0.11002 -0.21604 0.21362 112 4YZ -0.17817 -0.08654 0.05786 0.03081 0.19741 113 18 H 1S -0.02145 0.06136 0.12198 -0.06485 0.00675 114 2S -0.21760 -0.15038 -0.02538 0.07573 -0.00878 115 19 H 1S 0.11937 0.11652 -0.01688 -0.11360 0.00961 116 2S 0.24483 0.03851 -0.11883 -0.02747 0.06448 117 20 H 1S 0.05593 0.14515 0.08777 -0.06190 0.04202 118 2S 0.11000 0.20163 0.13542 0.07989 -0.06555 91 92 93 94 95 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.93407 1.96618 1.98386 2.00320 2.02057 1 1 C 1S -0.00064 -0.00419 -0.00757 -0.01781 0.01044 2 2S 0.15576 0.02242 -0.03587 0.12553 -0.03084 3 2PX -0.04148 0.02126 0.01772 -0.08038 0.04911 4 2PY 0.02716 0.01929 0.02300 0.09593 -0.06639 5 2PZ -0.02096 0.00729 0.00483 -0.03431 0.03118 6 3S -0.34419 -0.10136 0.06501 0.32296 -0.49958 7 3PX 0.19158 0.16973 0.10236 -0.12688 -0.02243 8 3PY -0.07972 0.00005 -0.00521 -0.11046 -0.25510 9 3PZ 0.11328 -0.36867 -0.20767 0.47801 -0.19361 10 4XX -0.22696 -0.10164 -0.02092 -0.04616 -0.01392 11 4YY 0.13332 0.19204 0.00007 -0.26640 0.01833 12 4ZZ 0.09535 -0.10735 0.02441 0.30201 -0.00704 13 4XY 0.10647 0.25674 0.19356 0.06064 -0.10061 14 4XZ -0.20316 0.03200 0.00922 -0.33660 0.19763 15 4YZ -0.01324 -0.40726 -0.19023 0.43676 0.06492 16 2 C 1S -0.02321 -0.01341 -0.00714 0.01219 0.01354 17 2S -0.14222 -0.07628 0.12969 0.39870 -0.47173 18 2PX -0.06627 -0.01855 0.02854 0.20445 -0.07930 19 2PY -0.18486 -0.04984 0.01722 -0.13367 -0.08587 20 2PZ -0.00156 -0.06270 -0.04309 0.08409 -0.15899 21 3S 0.84984 0.30421 -0.04052 -1.23829 0.65989 22 3PX -0.28244 -0.42385 -0.24985 0.34691 0.29239 23 3PY -0.19066 -0.22753 -0.17333 0.21732 0.01630 24 3PZ 0.04829 0.79958 0.79919 -0.88618 1.23962 25 4XX -0.12214 -0.11699 -0.01723 -0.06231 0.17928 26 4YY 0.03701 0.16808 -0.02468 -0.10498 0.09372 27 4ZZ 0.08423 -0.07196 0.04212 0.14462 -0.22008 28 4XY 0.11969 0.11565 0.02083 0.11019 -0.13816 29 4XZ 0.11079 0.00861 -0.25360 -0.27294 0.05019 30 4YZ 0.28035 -0.15121 -0.10409 0.13318 0.41562 31 3 C 1S 0.00696 0.02016 0.00173 -0.00503 0.01710 32 2S 0.18554 -0.11140 -0.11763 -0.43167 0.03823 33 2PX 0.01356 0.04331 -0.11087 0.07864 0.10714 34 2PY 0.03973 -0.05507 -0.04975 -0.12933 -0.03521 35 2PZ 0.00468 0.04476 0.01913 0.07211 0.02391 36 3S -0.58710 -0.53600 0.26013 1.30968 -0.81917 37 3PX -0.38579 -0.50630 -0.59958 0.38488 -0.09154 38 3PY -0.32575 0.15997 0.01058 0.69095 -0.30776 39 3PZ 0.13644 -0.29098 -0.39380 -0.39410 -0.49571 40 4XX -0.10666 0.07049 -0.07668 0.11727 0.00374 41 4YY -0.04326 0.09170 0.18238 0.11763 0.13542 42 4ZZ 0.15954 -0.15591 -0.08720 -0.22965 -0.13160 43 4XY 0.10585 -0.32857 -0.11633 -0.03172 0.08046 44 4XZ 0.43424 0.15344 -0.07329 -0.02848 -0.05420 45 4YZ 0.04052 -0.31168 -0.03253 -0.42333 -0.12733 46 4 C 1S -0.00914 0.03195 0.00173 0.01760 -0.01875 47 2S 0.04546 -0.44148 0.30304 0.07289 -0.11618 48 2PX -0.04855 -0.02743 -0.17307 -0.15505 -0.05381 49 2PY -0.03063 0.12366 -0.08065 0.02029 0.00640 50 2PZ 0.01514 -0.09321 0.04851 -0.00581 -0.02027 51 3S 0.25821 0.09289 -0.73703 -0.66509 0.49693 52 3PX 0.04692 -0.26019 -0.07543 -0.21209 0.25423 53 3PY 0.59841 -0.13834 0.47525 -0.12469 -0.32374 54 3PZ 0.49493 0.26430 -0.62823 0.08366 0.29927 55 4XX -0.04193 0.41921 -0.02562 0.04065 -0.05367 56 4YY 0.08813 -0.10631 -0.27387 0.08534 0.06946 57 4ZZ -0.04021 -0.28519 0.29117 -0.11661 -0.03032 58 4XY -0.16187 -0.04938 0.02677 -0.20767 0.07083 59 4XZ -0.03841 -0.01642 0.39631 0.09735 0.28215 60 4YZ 0.32378 -0.23271 0.32327 -0.26579 -0.26790 61 5 C 1S 0.00008 0.01670 -0.01378 -0.01039 0.00315 62 2S 0.14908 -0.11859 0.12222 -0.03095 0.09987 63 2PX 0.07323 -0.10852 0.12442 -0.00868 0.00894 64 2PY 0.03057 -0.04164 0.02324 0.03277 0.02014 65 2PZ 0.01318 0.03607 -0.02186 -0.01820 -0.00944 66 3S -0.18227 -0.24289 0.29837 0.12753 -0.27158 67 3PX -0.09636 0.05702 0.11505 -0.00901 -0.25198 68 3PY -0.42173 -0.00670 -0.12158 -0.04726 0.24207 69 3PZ -0.28121 -0.06617 0.45837 0.02229 0.04094 70 4XX -0.07990 0.30867 -0.07616 -0.00491 -0.09486 71 4YY 0.02466 -0.18856 -0.25303 -0.00947 0.05532 72 4ZZ 0.06310 -0.12219 0.33002 0.00908 0.03810 73 4XY -0.29630 0.12014 0.01497 -0.19282 0.01974 74 4XZ -0.29206 -0.13899 0.40758 0.10360 0.21422 75 4YZ 0.30899 0.09600 0.38672 0.04486 -0.27916 76 6 H 1S 0.00107 -0.12965 -0.12187 -0.04550 0.17547 77 2S 0.01381 -0.04421 -0.01512 0.09135 0.02192 78 7 H 1S -0.04552 -0.01423 0.00525 -0.05852 -0.05232 79 2S 0.06469 -0.01801 -0.04105 0.00988 -0.04233 80 8 H 1S -0.05400 0.08436 -0.02751 -0.26903 0.03044 81 2S 0.00588 0.15048 0.07411 -0.12610 0.08474 82 9 H 1S -0.13884 0.15538 0.15791 -0.18575 0.43323 83 2S -0.01515 0.28097 0.29690 -0.18495 0.23468 84 10 H 1S -0.03326 0.15375 -0.16096 0.12045 -0.08694 85 2S -0.02317 -0.00351 -0.04852 0.05492 -0.05843 86 11 H 1S -0.11116 0.20726 0.15786 0.14674 0.25294 87 2S 0.01243 0.05813 0.09324 0.02806 0.15903 88 12 H 1S 0.15873 0.28215 -0.26641 0.15635 -0.02553 89 2S 0.13581 -0.04958 -0.12913 0.03179 0.12997 90 13 H 1S -0.37640 0.24432 0.01108 0.17325 0.01744 91 2S -0.20600 -0.13552 0.03439 0.03198 0.05208 92 14 H 1S -0.16478 0.10225 -0.06225 -0.03111 0.14945 93 2S -0.13479 -0.04975 0.01967 -0.02225 0.05930 94 15 H 1S 0.02885 0.11980 -0.32311 -0.03100 -0.02937 95 2S 0.11286 -0.00566 -0.10899 -0.02006 0.02600 96 16 H 1S 0.06654 0.09334 0.08939 -0.14053 -0.14107 97 2S 0.03960 0.02129 0.05070 0.05080 -0.03226 98 17 C 1S 0.00854 0.00248 -0.00713 0.00156 0.00890 99 2S -0.11813 -0.12772 -0.03347 0.05687 -0.18410 100 2PX 0.00993 0.03069 0.02030 -0.01860 0.02730 101 2PY 0.08462 0.06358 -0.03432 -0.03285 0.13118 102 2PZ 0.03934 0.02803 -0.00045 -0.01457 0.02806 103 3S 0.05073 0.05989 0.13686 0.12780 -0.26123 104 3PX -0.02052 0.06388 0.06793 0.08078 -0.03697 105 3PY -0.11757 -0.09025 0.15337 -0.21852 0.18090 106 3PZ -0.22040 -0.18325 -0.22687 0.15658 -0.57854 107 4XX -0.00385 -0.02963 0.12926 -0.01709 0.23353 108 4YY 0.11254 0.01699 -0.16839 0.04683 0.06174 109 4ZZ -0.12043 0.02809 0.05047 -0.02545 -0.29361 110 4XY -0.02557 -0.03765 -0.10686 0.19109 -0.09263 111 4XZ 0.07944 -0.05138 -0.09741 0.00263 0.11954 112 4YZ 0.37282 0.17760 0.11875 -0.11841 0.53149 113 18 H 1S 0.13471 -0.00889 -0.02544 0.00323 0.32960 114 2S 0.07612 0.04480 0.08185 -0.05975 0.14694 115 19 H 1S 0.08352 0.00888 -0.11605 -0.05657 -0.02771 116 2S -0.03546 -0.02992 -0.03509 -0.00732 -0.05103 117 20 H 1S 0.02951 0.01877 0.00731 0.08000 -0.05535 118 2S -0.04194 0.06449 -0.14637 0.11592 -0.11182 96 97 98 99 100 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.04083 2.10146 2.13962 2.21114 2.24161 1 1 C 1S 0.00552 0.00287 -0.00099 -0.01154 0.00778 2 2S -0.03605 0.16498 0.03893 -0.03368 0.10890 3 2PX 0.04602 -0.04544 -0.01896 -0.05244 0.01550 4 2PY -0.05406 -0.03961 -0.02007 -0.00969 -0.01491 5 2PZ -0.00645 -0.04990 0.03005 -0.01105 -0.05894 6 3S -0.41872 -0.55605 -0.14054 0.42722 -0.38100 7 3PX 0.10965 0.06603 -0.05772 -0.38902 0.26169 8 3PY -0.19920 -0.43711 -0.13259 0.02525 -0.09671 9 3PZ -0.32701 -0.03083 0.08621 0.00476 -0.18509 10 4XX 0.17685 0.00340 -0.18118 -0.01226 0.17062 11 4YY 0.01393 0.07767 -0.11396 0.13879 0.22937 12 4ZZ -0.18617 -0.08459 0.28996 -0.16700 -0.40623 13 4XY 0.16861 0.43147 0.03756 -0.24378 0.24753 14 4XZ 0.22048 0.29241 0.21088 0.09923 -0.20439 15 4YZ -0.03374 0.28958 0.08447 0.31864 0.08188 16 2 C 1S 0.01928 -0.03479 -0.04702 0.03513 -0.03035 17 2S -0.24985 0.21513 0.06204 0.03904 -0.15540 18 2PX 0.07558 0.02955 -0.00927 0.00558 0.00639 19 2PY 0.04563 -0.00707 0.07869 0.03212 -0.04317 20 2PZ -0.10185 0.04693 0.03401 -0.02846 -0.02268 21 3S 0.03357 0.34013 0.98919 -0.97478 1.03774 22 3PX 0.49504 0.69324 -0.19569 0.19084 -0.08414 23 3PY -0.13916 0.09717 0.20633 0.38016 0.06486 24 3PZ 0.98409 -0.02359 0.42955 -0.34362 0.18359 25 4XX 0.24901 0.04919 -0.00176 0.24925 -0.10078 26 4YY 0.10991 -0.32899 -0.24641 -0.01633 0.02035 27 4ZZ -0.32197 0.23383 0.20212 -0.22091 0.08569 28 4XY 0.17370 0.19511 -0.14992 0.04034 -0.02506 29 4XZ 0.03008 0.36730 -0.07248 -0.04791 -0.01697 30 4YZ -0.13625 -0.02630 0.23539 0.07466 -0.02659 31 3 C 1S -0.00054 -0.00796 0.01137 -0.00535 0.00487 32 2S -0.28160 -0.12510 0.01211 -0.39686 0.22718 33 2PX -0.11133 0.02200 0.04235 -0.02493 -0.00915 34 2PY -0.02952 0.00166 -0.07312 -0.05480 0.01149 35 2PZ 0.07477 0.01105 -0.02295 0.04439 -0.06955 36 3S 0.53783 0.62835 -0.48320 1.39799 -0.80301 37 3PX 0.01505 0.11095 -0.32426 0.15423 -0.09240 38 3PY 0.44996 0.14891 -0.04298 0.14872 -0.56089 39 3PZ -0.31326 0.01855 0.28398 -0.34535 -0.24343 40 4XX 0.07461 -0.02701 -0.12336 0.39311 -0.11076 41 4YY -0.07271 -0.07873 0.03555 -0.02122 0.58964 42 4ZZ 0.01566 0.12648 0.11454 -0.32091 -0.52200 43 4XY -0.03820 0.03911 -0.38552 0.02269 0.08631 44 4XZ -0.42560 0.17531 -0.19967 0.07196 0.04192 45 4YZ -0.31948 -0.05855 0.23295 0.20043 0.21546 46 4 C 1S -0.00748 0.00633 0.00791 0.03067 -0.01345 47 2S 0.18921 -0.01659 -0.05716 0.09540 -0.09504 48 2PX -0.12720 0.00851 0.01560 0.07819 0.00264 49 2PY -0.05271 0.03043 0.00794 0.03717 -0.03792 50 2PZ 0.03013 0.02132 -0.05274 -0.02325 -0.05990 51 3S -0.47452 -0.15481 -0.05452 -0.92529 0.63385 52 3PX -0.01177 -0.04651 0.09858 -0.15379 0.06043 53 3PY 0.27819 -0.01827 -0.17903 0.38861 0.00440 54 3PZ -0.04993 -0.10972 -0.17846 -0.05736 0.37949 55 4XX -0.14995 0.05615 0.07257 0.20863 -0.06217 56 4YY 0.05865 0.04908 -0.21553 0.00034 0.06497 57 4ZZ 0.06652 -0.10210 0.14822 -0.21841 0.00872 58 4XY -0.26468 0.09287 -0.25652 -0.08414 0.07164 59 4XZ -0.29676 0.15859 -0.23452 0.08544 0.02828 60 4YZ 0.12912 -0.01604 -0.11534 0.15289 0.01492 61 5 C 1S -0.01060 -0.00077 0.00212 -0.01194 0.00726 62 2S 0.05264 -0.04231 -0.00910 -0.08085 0.07717 63 2PX 0.04637 -0.01088 0.01177 0.05137 -0.01789 64 2PY 0.00781 0.00465 -0.02993 -0.05698 -0.02052 65 2PZ -0.04064 0.00885 -0.02341 0.02766 -0.06718 66 3S 0.18688 0.08342 0.04347 0.39019 -0.32390 67 3PX -0.00068 0.06841 0.00471 0.48617 -0.24113 68 3PY -0.28261 0.14072 -0.03570 -0.28271 -0.10090 69 3PZ -0.18589 0.16856 -0.19298 0.08438 -0.32093 70 4XX -0.16730 0.08016 0.04805 -0.09250 0.06109 71 4YY 0.25334 -0.16414 0.18603 -0.08562 0.51912 72 4ZZ -0.09500 0.08834 -0.22957 0.14869 -0.57782 73 4XY -0.25800 0.07182 0.00958 0.48661 -0.05153 74 4XZ -0.10397 0.10870 -0.19166 -0.21138 0.14664 75 4YZ 0.22959 -0.07525 0.13729 0.41956 0.10205 76 6 H 1S -0.06028 0.06621 0.20546 0.19275 -0.22354 77 2S 0.00130 0.05678 0.00465 0.01450 0.01618 78 7 H 1S -0.08583 -0.34582 -0.04602 -0.20351 -0.12179 79 2S -0.02178 0.03415 0.02097 0.02283 0.02587 80 8 H 1S 0.18520 0.12133 -0.23420 0.06054 0.34982 81 2S 0.07608 0.03108 0.06563 -0.00800 -0.00066 82 9 H 1S 0.47116 -0.24027 -0.13849 0.13292 -0.16324 83 2S 0.23914 0.08065 0.18172 -0.14603 -0.00389 84 10 H 1S 0.24300 0.05018 -0.00050 -0.08022 -0.45436 85 2S 0.01316 -0.04150 0.04389 -0.19198 -0.00080 86 11 H 1S -0.03918 -0.15202 -0.08838 0.18988 0.41764 87 2S 0.06460 -0.01705 -0.05152 -0.09592 0.08531 88 12 H 1S -0.06271 0.07169 -0.12975 0.21316 -0.01574 89 2S 0.07172 -0.03712 -0.05553 -0.00618 0.06962 90 13 H 1S -0.08503 0.02242 0.22859 -0.00385 -0.09037 91 2S -0.01534 -0.04234 0.10002 -0.03407 -0.07562 92 14 H 1S -0.29134 0.13147 -0.16384 -0.27000 -0.27446 93 2S -0.06532 0.05206 -0.02435 0.00896 0.00774 94 15 H 1S 0.09066 -0.10074 0.20808 -0.17604 0.47066 95 2S 0.05301 -0.05981 0.01469 0.00867 0.00832 96 16 H 1S -0.03586 -0.01567 0.04367 0.50666 -0.15534 97 2S 0.02587 0.00477 -0.03173 0.01294 0.00121 98 17 C 1S 0.00993 0.00232 0.01102 -0.00269 -0.00166 99 2S 0.01866 0.14749 0.12009 0.07126 0.08156 100 2PX -0.03597 -0.07615 0.02993 -0.01267 0.00642 101 2PY 0.03322 0.01686 0.01994 -0.01000 0.02990 102 2PZ 0.02871 -0.03338 -0.04046 -0.03559 -0.02059 103 3S -0.32311 -0.44772 -0.58960 -0.06396 -0.36749 104 3PX -0.05485 -0.28299 0.29295 -0.00870 -0.04891 105 3PY 0.22800 0.31392 0.44872 -0.02820 0.11942 106 3PZ -0.25438 0.08628 -0.17580 -0.01929 0.07217 107 4XX 0.06123 0.21341 0.50122 0.11293 0.04264 108 4YY -0.02334 -0.18713 -0.34237 0.19952 0.03039 109 4ZZ -0.02534 -0.03221 -0.12446 -0.35311 -0.12069 110 4XY 0.07305 -0.23505 -0.25047 0.05214 -0.10979 111 4XZ 0.29840 0.48726 -0.20790 -0.01664 0.00291 112 4YZ 0.02294 -0.17338 0.07315 -0.16416 -0.08570 113 18 H 1S 0.08039 0.03147 0.20922 0.22202 0.05007 114 2S 0.07293 0.02079 0.04251 -0.02669 0.04281 115 19 H 1S 0.08749 0.19512 -0.30030 -0.08128 0.03586 116 2S -0.03978 0.06545 0.00225 0.03764 0.05376 117 20 H 1S -0.05809 -0.36163 -0.05730 -0.08887 -0.09230 118 2S -0.04299 0.06050 -0.02465 0.04359 0.04291 101 102 103 104 105 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.24919 2.26291 2.33382 2.35721 2.37878 1 1 C 1S -0.00362 0.00671 -0.00183 0.01242 0.00816 2 2S -0.06058 -0.04164 0.01609 -0.00433 0.03910 3 2PX -0.05223 -0.01464 -0.00710 0.03781 0.02062 4 2PY -0.03395 -0.04538 -0.01665 -0.02144 -0.03182 5 2PZ 0.05464 -0.05453 0.01889 0.01230 0.00046 6 3S 0.20450 0.02676 -0.12928 -0.27182 -0.26082 7 3PX -0.33706 -0.18423 -0.06781 0.18552 0.21113 8 3PY -0.15528 -0.37371 -0.06402 -0.07295 -0.06459 9 3PZ 0.12591 -0.26405 0.04439 0.00773 -0.13919 10 4XX -0.54434 -0.15741 -0.25626 0.08739 0.07927 11 4YY 0.13852 0.63576 0.09044 -0.22771 0.00178 12 4ZZ 0.41375 -0.43016 0.14723 0.18881 -0.07210 13 4XY -0.18867 0.14596 -0.10108 0.13689 0.17352 14 4XZ 0.38114 0.16960 0.13236 -0.01267 -0.11478 15 4YZ 0.12954 0.39826 0.05776 -0.13266 0.00842 16 2 C 1S 0.01337 -0.00846 -0.02132 -0.02873 -0.03409 17 2S 0.10777 -0.06281 -0.14697 -0.07643 -0.07849 18 2PX -0.06557 -0.00182 -0.03968 0.06599 0.02030 19 2PY -0.04788 -0.04208 0.05286 0.02205 -0.02514 20 2PZ 0.02068 -0.01912 0.00594 0.02834 0.00091 21 3S -0.56489 0.40361 0.85300 0.76850 0.86787 22 3PX 0.27932 -0.15415 -0.24881 0.02935 0.05483 23 3PY 0.28667 0.09312 -0.03020 0.10820 0.33739 24 3PZ 0.08305 0.12815 0.30416 0.35276 0.50970 25 4XX 0.03036 -0.03066 0.10171 -0.01699 -0.04372 26 4YY 0.02307 -0.01234 0.09105 -0.02158 0.06737 27 4ZZ -0.06396 0.04729 -0.19665 0.01914 -0.05155 28 4XY 0.00377 -0.01627 0.10062 -0.03268 -0.12268 29 4XZ -0.04531 -0.00687 -0.15404 0.13123 -0.07428 30 4YZ -0.00610 0.01549 -0.10216 0.05643 0.13799 31 3 C 1S 0.00062 0.00679 0.00520 0.00645 0.01485 32 2S -0.25632 0.13523 0.04023 0.06515 0.00708 33 2PX -0.01457 0.02712 -0.11600 0.04599 0.02223 34 2PY -0.01932 0.00154 0.00547 0.01666 -0.02789 35 2PZ 0.02157 -0.01452 0.03196 0.03856 -0.00052 36 3S 0.81443 -0.55313 -0.34278 -0.50587 -0.50800 37 3PX -0.05815 -0.10644 -0.49892 0.04852 0.06699 38 3PY -0.11460 -0.05726 -0.07019 -0.11180 -0.39194 39 3PZ -0.46119 0.16485 0.01199 -0.03048 -0.22493 40 4XX 0.02532 -0.03030 0.03451 -0.13641 -0.20383 41 4YY 0.21892 -0.03038 0.03348 -0.07993 0.51517 42 4ZZ -0.14642 0.04078 -0.09859 0.22640 -0.25000 43 4XY 0.00903 -0.02198 -0.20770 -0.06132 -0.08696 44 4XZ 0.00130 0.00149 -0.03313 -0.13095 -0.24248 45 4YZ 0.07639 -0.02668 0.10398 -0.07935 0.22120 46 4 C 1S 0.00811 -0.00855 0.01330 -0.01484 -0.01681 47 2S 0.06442 -0.10128 0.02287 -0.04207 -0.04992 48 2PX -0.03166 -0.05553 -0.04544 -0.01372 0.02975 49 2PY -0.02977 0.00107 0.08049 -0.00841 -0.02615 50 2PZ -0.02973 0.01586 0.01904 0.05927 0.02997 51 3S -0.40232 0.32951 -0.33173 0.37760 0.54576 52 3PX -0.05424 0.17552 0.09725 0.06398 -0.01981 53 3PY 0.30977 -0.12552 0.30490 -0.01084 -0.08387 54 3PZ 0.14589 -0.06025 0.03904 0.38030 0.38958 55 4XX 0.05639 -0.01466 0.04842 -0.01879 -0.05240 56 4YY -0.01522 -0.03239 0.35539 0.66014 0.35468 57 4ZZ -0.04133 0.06485 -0.39266 -0.65115 -0.31412 58 4XY 0.03144 -0.01630 0.00394 0.19756 -0.19680 59 4XZ 0.06561 -0.05745 -0.04590 0.17650 -0.32008 60 4YZ 0.02640 -0.02703 0.52664 0.10444 -0.03538 61 5 C 1S -0.00212 0.00316 -0.00354 0.00661 0.00885 62 2S -0.03083 0.02590 0.02889 0.00415 0.02724 63 2PX -0.00659 -0.00426 0.01944 -0.01517 -0.01636 64 2PY -0.01939 0.01194 0.07509 -0.02454 0.01986 65 2PZ -0.02453 0.01940 0.00887 0.01993 0.08336 66 3S 0.14052 -0.06146 0.18102 -0.17506 -0.32285 67 3PX 0.06844 -0.07986 -0.08680 -0.07929 -0.11058 68 3PY -0.09161 0.07531 0.21892 -0.20673 -0.08275 69 3PZ -0.15556 0.03554 -0.17644 -0.10908 0.07514 70 4XX 0.04676 -0.05098 0.48815 -0.27943 -0.26908 71 4YY 0.19273 -0.09762 -0.30747 0.39481 -0.36895 72 4ZZ -0.23674 0.15146 -0.19857 -0.09549 0.65852 73 4XY 0.00206 -0.08361 -0.36489 0.32387 0.01422 74 4XZ 0.06173 -0.01534 0.23935 0.15083 -0.19559 75 4YZ 0.14598 -0.10425 -0.28573 0.20420 -0.17526 76 6 H 1S 0.49049 0.21228 0.22039 -0.09033 -0.14132 77 2S -0.01896 -0.02726 -0.00603 -0.01195 -0.00204 78 7 H 1S -0.18562 -0.57608 -0.06407 0.14355 0.01320 79 2S -0.02570 -0.00920 0.01522 -0.01875 -0.00974 80 8 H 1S -0.32410 0.37716 -0.12806 -0.08683 0.08719 81 2S 0.02801 -0.07373 0.06410 0.01730 0.04598 82 9 H 1S 0.13377 -0.03940 0.07564 -0.03065 0.03949 83 2S 0.08152 0.01818 0.03304 0.14745 0.13392 84 10 H 1S -0.21971 0.08212 -0.01877 0.10794 -0.35867 85 2S -0.16532 -0.00487 0.04139 -0.01164 0.08220 86 11 H 1S 0.17992 -0.01828 0.05483 -0.12238 0.26433 87 2S -0.03644 0.00556 0.01243 0.09575 -0.04434 88 12 H 1S 0.07082 -0.08130 0.31255 0.44715 0.21639 89 2S 0.06067 -0.03546 -0.11193 -0.06182 0.04319 90 13 H 1S 0.00647 -0.00991 -0.40548 -0.45360 -0.17801 91 2S -0.14228 0.07348 0.07985 0.17437 -0.00576 92 14 H 1S -0.18120 0.11243 0.34714 -0.32650 0.25953 93 2S -0.00006 -0.00421 -0.09111 0.04095 -0.13600 94 15 H 1S 0.16099 -0.09198 0.13434 0.10065 -0.42703 95 2S 0.01524 0.02122 0.00961 -0.00788 0.18257 96 16 H 1S -0.02754 -0.03833 -0.44261 0.19588 0.17248 97 2S 0.00679 -0.01073 0.01263 -0.02991 -0.01596 98 17 C 1S -0.00334 -0.00461 0.00556 0.01355 0.01282 99 2S 0.02819 0.03798 0.07535 0.05104 0.09518 100 2PX -0.03127 0.06154 0.00649 0.01300 0.00972 101 2PY -0.01597 -0.02305 0.02625 0.02392 0.06507 102 2PZ 0.07497 0.02637 -0.01740 0.02350 0.02950 103 3S -0.14124 -0.14490 -0.30873 -0.42869 -0.72984 104 3PX -0.21282 0.43838 0.14134 0.30992 -0.04202 105 3PY -0.08883 -0.14199 0.18363 0.22037 0.28676 106 3PZ 0.30121 0.11434 -0.09266 0.02373 0.12727 107 4XX -0.58965 0.03718 0.23692 0.15434 -0.14389 108 4YY -0.07015 -0.35127 0.03665 -0.32997 -0.11519 109 4ZZ 0.62981 0.27327 -0.28615 0.20729 0.25441 110 4XY -0.10167 0.51742 -0.03245 0.19895 -0.28446 111 4XZ 0.23065 -0.38429 -0.12541 -0.18336 0.08933 112 4YZ 0.09892 0.16682 -0.15500 0.05913 -0.01375 113 18 H 1S -0.48531 -0.21218 0.21901 -0.07264 -0.14402 114 2S 0.07097 0.07438 -0.01572 0.04036 0.09391 115 19 H 1S 0.42994 -0.35862 -0.16639 -0.19568 0.21477 116 2S 0.03253 0.04348 0.04174 -0.04473 0.01282 117 20 H 1S 0.06838 0.57781 -0.05619 0.27307 -0.09146 118 2S 0.01516 -0.03783 -0.00409 -0.06418 0.05644 106 107 108 109 110 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.44821 2.51804 2.53293 2.59275 2.68791 1 1 C 1S 0.00371 0.04138 0.00944 -0.00826 -0.03664 2 2S 0.02613 -0.01139 0.00492 0.02265 -0.06334 3 2PX 0.00212 0.15865 0.00641 -0.06468 -0.09654 4 2PY -0.00822 -0.14307 -0.01148 0.04921 0.06232 5 2PZ 0.01634 0.06774 0.01156 -0.01526 -0.02776 6 3S -0.13444 -1.11608 -0.36268 0.20514 0.92909 7 3PX -0.04438 0.41912 0.09921 0.01251 -0.41170 8 3PY -0.12244 -0.40515 -0.10054 0.19765 0.28606 9 3PZ 0.16893 0.14291 0.06253 -0.05664 -0.07210 10 4XX -0.48001 -0.23841 0.25674 -0.05235 0.10273 11 4YY 0.10547 -0.01547 -0.49094 0.07071 0.00447 12 4ZZ 0.37016 0.36621 0.27962 -0.02072 -0.19610 13 4XY -0.00016 0.37886 -0.02141 -0.19579 -0.23500 14 4XZ 0.23113 -0.17948 0.09382 0.09681 0.00485 15 4YZ -0.07807 0.16749 -0.22236 -0.11459 -0.04687 16 2 C 1S 0.02750 -0.09958 0.00249 -0.01044 0.01347 17 2S 0.04912 0.02427 -0.03020 -0.11233 0.11499 18 2PX 0.07078 0.03280 -0.04345 -0.06683 0.13781 19 2PY -0.05203 -0.00149 0.02235 0.06943 0.25597 20 2PZ -0.04838 0.15838 -0.03072 0.00403 0.01038 21 3S -0.82260 2.13881 0.12354 0.44940 -0.72380 22 3PX 0.37209 0.28142 0.55826 -0.51096 0.37818 23 3PY -0.29248 -0.34427 0.00853 0.08321 1.30480 24 3PZ -0.26344 0.57057 0.20261 -0.06981 -0.13473 25 4XX -0.38548 0.22973 0.26260 -0.02886 -0.51041 26 4YY 0.11456 0.52680 -0.22306 0.02543 0.44573 27 4ZZ 0.32758 -0.97324 -0.02983 -0.01645 0.05118 28 4XY -0.02185 -0.04052 0.24368 0.31671 0.16736 29 4XZ 0.21372 0.09501 0.47999 -0.03578 0.20963 30 4YZ -0.42457 -0.03710 0.03918 -0.05221 0.59312 31 3 C 1S -0.04740 0.01711 -0.00568 0.05324 -0.08243 32 2S -0.03144 0.07032 0.05291 0.12221 -0.12548 33 2PX -0.02035 -0.06748 0.04040 0.06428 0.01595 34 2PY 0.12031 0.01313 0.00121 -0.07337 0.09964 35 2PZ -0.10450 0.02183 0.00883 0.05206 -0.07701 36 3S 1.14632 -0.78999 0.15457 -1.60543 2.12529 37 3PX 0.04660 -0.41055 0.03106 0.35329 0.10981 38 3PY 0.51759 -0.16905 -0.22374 -0.60332 0.58372 39 3PZ -0.32586 0.12567 -0.28434 0.39803 -0.52254 40 4XX 0.08309 -0.22568 0.15516 -0.26849 0.59391 41 4YY 0.23728 0.13144 0.28915 0.12145 -0.32661 42 4ZZ -0.36364 0.13690 -0.52407 0.23366 -0.42681 43 4XY 0.06323 -0.01913 0.15251 0.39658 -0.12750 44 4XZ -0.03025 0.35876 0.13479 -0.07678 -0.00434 45 4YZ -0.25881 0.02327 0.19642 0.28860 -0.21723 46 4 C 1S 0.00755 -0.00683 0.00764 -0.10224 0.02661 47 2S 0.09233 -0.07098 -0.09428 -0.09274 0.13144 48 2PX -0.11261 -0.05404 0.00086 -0.02969 -0.20127 49 2PY 0.00422 -0.00450 -0.00645 -0.20666 0.04359 50 2PZ -0.00569 -0.01302 -0.05295 0.12734 -0.02329 51 3S -0.47635 0.23327 -0.09874 2.58351 -0.86782 52 3PX -0.53790 0.15114 0.39819 -0.31594 -0.83375 53 3PY 0.11629 -0.04691 0.29663 -0.75884 0.30124 54 3PZ -0.03190 0.02536 0.05734 0.52212 -0.06801 55 4XX -0.27170 -0.09246 0.01077 0.76713 0.07243 56 4YY 0.12608 -0.10264 -0.12575 -0.40322 -0.10694 57 4ZZ 0.15681 0.19381 0.15334 -0.56106 0.07291 58 4XY 0.30658 0.10605 -0.17284 0.01050 0.43531 59 4XZ -0.27565 -0.00277 -0.00704 -0.11978 -0.25686 60 4YZ -0.05630 -0.14502 0.08376 -0.34428 0.14044 61 5 C 1S 0.00895 0.00729 -0.01351 0.06208 0.01577 62 2S 0.00161 0.01808 -0.00918 0.04329 -0.01786 63 2PX -0.04060 0.00184 0.05403 -0.26138 -0.08655 64 2PY -0.01787 -0.01640 0.02328 -0.10777 -0.03902 65 2PZ 0.02168 -0.00506 -0.00858 0.08210 0.03321 66 3S -0.22696 -0.07016 0.40766 -1.57145 -0.28129 67 3PX -0.08983 -0.12472 0.17354 -0.76105 -0.13855 68 3PY -0.15402 0.07260 0.07617 -0.27751 -0.19221 69 3PZ 0.11225 -0.01535 -0.14035 0.23508 0.10620 70 4XX -0.35251 -0.12492 0.17919 -0.35819 -0.14012 71 4YY 0.09998 0.09989 -0.19229 0.20903 0.06245 72 4ZZ 0.26951 0.04897 -0.02127 0.28910 0.09346 73 4XY 0.05479 0.03392 -0.05786 -0.45647 -0.19491 74 4XZ -0.04880 -0.04014 -0.10243 0.33636 0.14308 75 4YZ 0.00492 -0.02309 -0.07912 0.16815 0.06934 76 6 H 1S 0.29437 0.01876 -0.06562 0.05775 -0.04398 77 2S -0.07441 0.03853 0.01231 -0.06975 -0.01119 78 7 H 1S -0.05335 -0.05628 0.29608 0.05780 0.00731 79 2S -0.01847 0.06056 -0.10333 0.01063 0.03674 80 8 H 1S -0.26493 -0.12764 -0.16698 -0.00116 0.00944 81 2S 0.08502 0.05527 0.07366 0.00041 -0.02230 82 9 H 1S -0.19849 0.43788 0.04728 -0.05391 -0.00986 83 2S 0.04894 -0.12920 0.05610 -0.03901 0.00395 84 10 H 1S -0.06910 -0.05891 -0.28710 -0.13759 0.12627 85 2S 0.06217 0.04576 0.02262 0.03475 -0.03084 86 11 H 1S 0.17561 -0.06496 0.34679 -0.06519 0.09883 87 2S -0.03816 0.03645 -0.06103 -0.00199 -0.00943 88 12 H 1S -0.06210 -0.15288 -0.09071 0.14446 0.02439 89 2S 0.05828 0.10310 0.06462 -0.05674 0.03613 90 13 H 1S -0.03356 0.06187 0.00137 0.20510 0.01823 91 2S 0.02932 -0.03558 -0.15505 -0.11520 -0.00246 92 14 H 1S -0.06442 -0.01177 0.11334 -0.03051 -0.03459 93 2S -0.00494 0.01596 -0.08390 0.03692 -0.01830 94 15 H 1S -0.15923 0.00048 -0.02521 -0.03655 -0.03777 95 2S 0.04383 -0.00157 0.07117 0.03511 0.01007 96 16 H 1S 0.14508 0.02647 -0.06395 -0.07769 -0.03275 97 2S -0.04068 -0.06573 0.00422 0.10076 -0.00189 98 17 C 1S -0.01389 0.02608 0.00303 0.00097 0.06116 99 2S 0.03597 -0.10056 -0.05758 -0.02933 0.03335 100 2PX -0.02025 0.04514 0.01079 0.03646 0.06464 101 2PY -0.05821 0.16024 0.01945 0.04458 0.21292 102 2PZ -0.05324 0.07425 0.00922 0.00378 0.08382 103 3S 0.36222 -0.48494 -0.07913 -0.05404 -1.21476 104 3PX -0.01941 0.04983 -0.06192 -0.05562 0.17357 105 3PY -0.20631 0.35036 0.06261 -0.00839 0.59713 106 3PZ -0.16022 0.03455 0.05036 0.05170 0.31315 107 4XX 0.19483 0.26821 0.17397 0.15791 0.21381 108 4YY 0.22443 -0.23490 -0.33288 -0.04702 -0.41687 109 4ZZ -0.47281 0.06258 0.19205 -0.12119 0.35004 110 4XY 0.13167 -0.08827 0.50966 0.04889 -0.30754 111 4XZ -0.06948 -0.12579 -0.02877 -0.02636 -0.06686 112 4YZ -0.00741 -0.36995 0.06661 -0.10319 -0.28541 113 18 H 1S 0.28933 -0.01460 -0.12142 0.06368 -0.08781 114 2S -0.08335 0.01615 0.04086 -0.05378 0.01998 115 19 H 1S -0.17670 -0.13994 -0.17996 -0.06964 0.02817 116 2S 0.03677 0.06725 0.07543 0.09440 -0.02916 117 20 H 1S -0.05051 -0.05332 0.29351 -0.04547 -0.04954 118 2S 0.07270 -0.00149 -0.15207 0.06033 0.06890 111 112 113 114 115 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.76853 2.80163 4.12371 4.21504 4.29134 1 1 C 1S -0.05532 0.03286 -0.15926 0.21142 -0.39140 2 2S -0.06133 0.05456 1.05330 -1.25339 2.10529 3 2PX -0.15689 0.04739 -0.01495 -0.01644 0.04437 4 2PY 0.15429 -0.07354 0.01332 -0.00233 -0.05500 5 2PZ -0.06581 0.02636 -0.00422 0.00263 -0.00431 6 3S 1.07513 -0.70222 0.31233 -0.80934 2.26984 7 3PX -0.46120 0.39401 0.13455 -0.00801 -0.03767 8 3PY 0.44388 -0.19169 -0.12492 0.10306 0.10260 9 3PZ -0.14287 0.05624 -0.02157 0.01318 0.08536 10 4XX -0.00406 -0.19447 -0.61036 0.78852 -1.48926 11 4YY 0.14456 0.11280 -0.61294 0.81014 -1.46788 12 4ZZ -0.23553 0.16095 -0.63476 0.81590 -1.46446 13 4XY -0.50510 0.19690 -0.04700 0.02869 0.03303 14 4XZ 0.20405 -0.05228 0.03318 -0.01795 -0.00796 15 4YZ -0.18303 0.01642 -0.02776 0.02808 0.01963 16 2 C 1S 0.00176 0.01989 -0.20728 0.17261 -0.00098 17 2S -0.00909 0.06776 1.00553 -0.70466 0.01363 18 2PX -0.16976 0.24852 -0.02238 -0.04754 0.04597 19 2PY 0.20571 0.10945 0.00239 -0.00901 -0.09414 20 2PZ 0.02695 -0.03186 0.00476 -0.00023 -0.00721 21 3S -0.06944 -0.43847 0.95860 -1.04444 -0.03064 22 3PX -0.55173 1.02395 0.07235 0.18378 -0.09182 23 3PY 0.66530 -0.01902 -0.02799 -0.01115 0.22578 24 3PZ 0.12885 -0.03687 0.17005 -0.15935 0.02200 25 4XX -0.23828 -0.55185 -0.64521 0.56527 0.06046 26 4YY 0.19148 0.50502 -0.66071 0.47046 -0.05878 27 4ZZ 0.07558 0.06692 -0.76907 0.62229 -0.01890 28 4XY 0.81929 -0.34035 0.02238 0.03023 -0.17663 29 4XZ -0.26313 0.35019 -0.01858 -0.03889 0.04135 30 4YZ 0.16160 0.02269 0.00859 -0.02758 -0.11476 31 3 C 1S 0.03862 -0.00877 -0.20503 -0.00870 0.06257 32 2S -0.09750 -0.05765 1.29484 -0.03171 -0.35350 33 2PX -0.04552 0.27231 -0.01009 -0.08691 0.01347 34 2PY -0.08619 -0.04057 0.02582 0.00328 -0.02444 35 2PZ 0.05936 -0.00475 -0.00968 -0.00670 -0.00070 36 3S -0.50404 0.27624 0.34420 0.22548 -0.29788 37 3PX -0.15320 1.21883 -0.04698 0.44345 -0.09150 38 3PY 0.07564 -0.05348 -0.10809 0.06027 0.19157 39 3PZ -0.02992 -0.07139 -0.01944 0.04121 -0.04176 40 4XX -0.44020 0.18197 -0.73269 -0.02037 0.23700 41 4YY 0.35417 -0.17618 -0.78181 0.01386 0.24699 42 4ZZ 0.24520 -0.00616 -0.80166 -0.01985 0.24267 43 4XY 0.09027 0.71711 -0.03234 -0.07545 0.01900 44 4XZ 0.09198 -0.51728 -0.00224 0.06309 -0.00608 45 4YZ -0.10065 0.01991 -0.04378 -0.00418 0.00967 46 4 C 1S 0.02956 -0.01883 -0.23787 -0.18358 0.00483 47 2S 0.05322 0.03122 1.32996 0.94146 0.02605 48 2PX 0.13148 0.22669 0.00666 -0.06529 -0.01521 49 2PY 0.01907 -0.09244 -0.02375 -0.01193 -0.00057 50 2PZ -0.01772 0.04381 0.01108 0.00979 -0.00338 51 3S -0.73096 0.14852 0.91531 0.84271 -0.16328 52 3PX 0.27074 0.97811 -0.01690 0.16426 -0.03092 53 3PY -0.00978 -0.01855 0.01634 0.02219 0.04058 54 3PZ -0.02419 -0.03118 0.03454 -0.04531 -0.02027 55 4XX -0.38391 0.07793 -0.78873 -0.59056 -0.00798 56 4YY 0.27165 -0.02142 -0.87154 -0.66942 0.00866 57 4ZZ 0.20086 -0.10436 -0.90302 -0.69431 0.00287 58 4XY -0.27132 -0.59491 -0.01267 0.06770 0.01664 59 4XZ 0.22997 0.37920 0.00273 -0.05943 -0.01379 60 4YZ -0.10628 -0.00124 -0.04648 -0.02965 0.00845 61 5 C 1S -0.03103 -0.04407 -0.21306 -0.30506 -0.02576 62 2S 0.01195 -0.08022 1.31985 1.73138 0.12220 63 2PX 0.13612 0.10460 0.02984 -0.01528 0.00169 64 2PY 0.06918 0.06439 0.01142 0.00737 0.00065 65 2PZ -0.05087 -0.04583 -0.00949 -0.00448 0.00076 66 3S 0.57607 0.97281 0.69769 1.43269 0.19833 67 3PX 0.27723 0.58283 -0.14515 0.01069 0.01310 68 3PY 0.12662 0.08877 -0.03081 -0.05788 -0.00937 69 3PZ -0.11363 -0.10752 0.01907 0.04521 -0.00187 70 4XX 0.11540 0.30968 -0.77076 -1.11766 -0.08910 71 4YY -0.07183 -0.20626 -0.82557 -1.15716 -0.09332 72 4ZZ -0.10988 -0.19830 -0.82823 -1.16155 -0.09450 73 4XY 0.28397 0.11940 0.05141 0.02770 -0.00301 74 4XZ -0.20579 -0.11426 -0.04100 -0.02094 0.00114 75 4YZ -0.08486 -0.01226 -0.01452 -0.00783 0.00110 76 6 H 1S 0.08190 0.02304 0.06885 -0.06370 0.07115 77 2S -0.01970 -0.12233 -0.15466 0.15639 -0.43446 78 7 H 1S 0.01606 -0.00261 0.06485 -0.06106 0.07018 79 2S 0.01089 0.04583 -0.14477 0.23678 -0.37159 80 8 H 1S -0.00163 0.00193 0.07267 -0.06185 0.05465 81 2S -0.02271 0.00960 -0.12068 0.19008 -0.48777 82 9 H 1S 0.00908 0.02162 0.08816 -0.06110 0.00133 83 2S 0.01189 0.02807 -0.16522 0.18656 0.00590 84 10 H 1S -0.05204 0.00744 0.08196 0.00396 -0.00495 85 2S 0.12191 0.03022 -0.20105 0.03139 0.17025 86 11 H 1S -0.04502 -0.00901 0.10109 -0.01714 -0.01136 87 2S 0.09279 0.00346 -0.15971 -0.04225 0.09363 88 12 H 1S -0.02152 0.00217 0.07924 0.05521 0.01058 89 2S 0.05933 -0.03160 -0.20868 -0.24778 -0.00176 90 13 H 1S -0.02203 -0.01360 0.07785 0.05835 0.00279 91 2S 0.11698 -0.02243 -0.23912 -0.25857 -0.01470 92 14 H 1S 0.00692 -0.00554 0.07716 0.07111 0.00372 93 2S -0.03470 -0.03488 -0.20449 -0.32170 -0.04776 94 15 H 1S 0.01038 -0.00784 0.07680 0.07089 0.00432 95 2S -0.01847 -0.01767 -0.19872 -0.32773 -0.03955 96 16 H 1S 0.07576 -0.01746 0.07867 0.08393 0.00070 97 2S -0.03608 0.12452 -0.22933 -0.26742 -0.03017 98 17 C 1S 0.03497 0.01232 -0.16879 0.23226 0.32399 99 2S 0.06986 0.02323 1.10380 -1.40964 -1.74248 100 2PX 0.03776 -0.01832 -0.01231 -0.01479 0.00271 101 2PY 0.11226 0.05406 -0.01511 -0.00468 -0.06142 102 2PZ 0.05911 0.03232 -0.00572 -0.00559 -0.00427 103 3S -0.68492 -0.12226 0.39347 -0.83121 -1.88063 104 3PX 0.12115 0.08611 0.05553 0.00090 -0.07861 105 3PY 0.42802 0.21799 0.15411 -0.17583 0.10877 106 3PZ 0.06408 0.00231 -0.00492 0.00390 -0.05862 107 4XX 0.24819 0.11282 -0.67752 0.90329 1.20719 108 4YY -0.25433 -0.13509 -0.62982 0.88077 1.23586 109 4ZZ 0.05444 0.01652 -0.65722 0.90146 1.21820 110 4XY -0.08684 -0.11464 0.02535 -0.01558 0.03104 111 4XZ -0.03490 -0.07897 0.01368 0.00138 -0.00323 112 4YZ -0.24336 -0.12621 0.04425 -0.03069 0.02196 113 18 H 1S 0.04640 0.01668 0.06811 -0.08247 -0.04585 114 2S 0.02200 0.00529 -0.12234 0.21473 0.40468 115 19 H 1S -0.05319 -0.06786 0.06605 -0.06943 -0.05504 116 2S 0.02344 -0.08870 -0.17019 0.20645 0.39041 117 20 H 1S -0.03606 -0.00680 0.06915 -0.08141 -0.06200 118 2S -0.06878 -0.05504 -0.13473 0.30776 0.27993 116 117 118 (A)--V (A)--V (A)--V EIGENVALUES -- 4.33823 4.46893 4.59379 1 1 C 1S 0.08420 -0.07930 0.12227 2 2S -0.44816 0.48594 -0.71748 3 2PX -0.02573 0.03588 -0.03705 4 2PY 0.00208 -0.02169 0.03830 5 2PZ -0.00203 0.01270 -0.02071 6 3S -0.52641 0.68432 -1.31162 7 3PX 0.06818 -0.07618 0.20339 8 3PY 0.06623 0.02447 -0.18533 9 3PZ -0.02403 -0.00924 0.07799 10 4XX 0.30310 -0.35069 0.56280 11 4YY 0.34484 -0.36561 0.54410 12 4ZZ 0.31403 -0.29586 0.43368 13 4XY -0.02292 0.08362 -0.11290 14 4XZ 0.02377 -0.04507 0.04066 15 4YZ 0.00448 0.02257 -0.05163 16 2 C 1S -0.02043 0.23402 -0.39689 17 2S 0.11343 -1.15150 1.98530 18 2PX -0.06394 0.01924 0.00196 19 2PY -0.03382 0.02902 0.01156 20 2PZ -0.00181 0.02544 -0.06800 21 3S 0.06417 -1.55639 3.42879 22 3PX 0.15519 -0.07735 -0.12071 23 3PY 0.11225 -0.17703 -0.07523 24 3PZ 0.02128 -0.04200 0.13124 25 4XX 0.02071 0.84059 -1.61480 26 4YY -0.17079 0.95216 -1.58525 27 4ZZ -0.07499 0.85564 -1.43958 28 4XY 0.06938 -0.04294 -0.01874 29 4XZ -0.09551 0.06159 0.02655 30 4YZ -0.05230 0.04312 0.00958 31 3 C 1S -0.34245 0.20036 0.24864 32 2S 1.70195 -1.03147 -1.31907 33 2PX -0.02039 -0.04749 0.02579 34 2PY -0.02609 0.06407 0.06074 35 2PZ -0.00085 -0.02163 -0.05192 36 3S 1.97188 -1.43617 -2.48191 37 3PX 0.01940 0.27512 -0.16465 38 3PY -0.00012 -0.16125 -0.22525 39 3PZ 0.09167 0.04057 0.17998 40 4XX -1.26521 0.79333 1.13580 41 4YY -1.23393 0.78339 0.94944 42 4ZZ -1.26586 0.73568 0.90286 43 4XY -0.02496 -0.13516 0.01300 44 4XZ 0.01566 0.10190 -0.05371 45 4YZ -0.01574 -0.04125 -0.05350 46 4 C 1S -0.15389 -0.35861 -0.14734 47 2S 0.86843 1.87573 0.78720 48 2PX 0.09427 -0.00490 0.00841 49 2PY 0.00171 0.06962 0.04659 50 2PZ -0.01358 -0.03805 -0.04008 51 3S 0.78719 2.76085 1.50358 52 3PX -0.30326 0.09441 0.04575 53 3PY 0.03072 -0.10622 -0.18545 54 3PZ 0.00316 0.04171 0.16245 55 4XX -0.64789 -1.49776 -0.65684 56 4YY -0.54329 -1.37579 -0.57424 57 4ZZ -0.59113 -1.31506 -0.54305 58 4XY -0.16576 0.03310 0.05009 59 4XZ 0.10573 -0.00459 -0.02291 60 4YZ -0.01332 0.04740 0.05769 61 5 C 1S 0.28844 0.14867 0.06692 62 2S -1.57668 -0.89267 -0.35493 63 2PX 0.07527 0.05460 0.01887 64 2PY 0.01673 0.03168 0.01369 65 2PZ -0.01408 -0.02784 -0.00823 66 3S -1.88782 -1.26780 -0.71985 67 3PX -0.13039 -0.15290 -0.16463 68 3PY 0.01709 -0.07987 -0.05837 69 3PZ -0.01121 0.08482 0.02872 70 4XX 1.16977 0.72327 0.30414 71 4YY 1.08541 0.57784 0.25672 72 4ZZ 1.08298 0.55714 0.23656 73 4XY 0.06881 0.08180 0.02247 74 4XZ -0.05345 -0.06497 -0.02318 75 4YZ -0.01034 -0.04454 -0.02856 76 6 H 1S -0.00637 -0.00323 0.00397 77 2S 0.03022 -0.06708 0.15172 78 7 H 1S -0.02116 0.00488 0.01543 79 2S 0.17527 -0.13197 0.12655 80 8 H 1S -0.01232 0.00095 0.02226 81 2S 0.12123 -0.10092 0.10151 82 9 H 1S 0.00877 -0.02262 -0.02678 83 2S -0.00236 0.30128 -0.44959 84 10 H 1S 0.05232 -0.01407 0.00643 85 2S -0.38697 0.17333 0.28330 86 11 H 1S 0.04509 -0.00958 0.02584 87 2S -0.47815 0.23080 0.23966 88 12 H 1S 0.04350 0.00007 -0.00525 89 2S -0.17801 -0.43654 -0.10527 90 13 H 1S 0.03255 0.02361 -0.01641 91 2S -0.18422 -0.44626 -0.15011 92 14 H 1S -0.04119 0.00562 0.01424 93 2S 0.36431 0.14580 0.04462 94 15 H 1S -0.03787 0.00055 0.01585 95 2S 0.36549 0.13158 0.06067 96 16 H 1S -0.03516 -0.01086 -0.00645 97 2S 0.26643 0.20134 0.08570 98 17 C 1S 0.19266 -0.12894 0.10027 99 2S -0.99662 0.65837 -0.64106 100 2PX -0.02900 0.01909 -0.00333 101 2PY -0.03328 0.05203 -0.03525 102 2PZ -0.00055 0.00608 -0.03367 103 3S -1.22186 1.18309 -1.13457 104 3PX 0.11213 -0.11878 0.03168 105 3PY 0.04325 -0.21266 0.18193 106 3PZ -0.04309 -0.00355 0.13883 107 4XX 0.70384 -0.45858 0.39005 108 4YY 0.74196 -0.58447 0.54774 109 4ZZ 0.71548 -0.45919 0.38155 110 4XY -0.00533 -0.01497 0.05942 111 4XZ 0.01432 -0.02435 0.01574 112 4YZ 0.01265 -0.05405 0.09405 113 18 H 1S -0.02212 -0.02784 0.00854 114 2S 0.26590 -0.16113 0.06304 115 19 H 1S -0.02738 -0.00198 0.00933 116 2S 0.14163 -0.09088 0.16104 117 20 H 1S -0.03262 0.00045 0.01013 118 2S 0.28513 -0.13047 0.14322 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.05123 2 2S -0.05374 0.30062 3 2PX 0.00032 -0.00169 0.39384 4 2PY -0.00029 0.00143 0.00675 0.39412 5 2PZ 0.00005 -0.00126 -0.00310 0.00297 0.39770 6 3S -0.18358 0.28813 -0.03346 0.03091 -0.00209 7 3PX 0.00158 -0.00071 0.18649 -0.00130 -0.00186 8 3PY -0.00149 0.00115 -0.00113 0.18643 0.00286 9 3PZ 0.00044 -0.00169 0.00313 -0.00224 0.18583 10 4XX -0.01747 -0.00225 0.01236 0.01191 -0.01039 11 4YY -0.01755 -0.00203 -0.00969 -0.01380 -0.01089 12 4ZZ -0.01837 -0.00033 0.00248 -0.00305 0.02319 13 4XY -0.00122 0.00273 0.01187 -0.00922 -0.00281 14 4XZ 0.00052 -0.00120 -0.01095 -0.00286 0.00503 15 4YZ -0.00050 0.00114 -0.00286 -0.01158 -0.00553 16 2 C 1S 0.01083 -0.01994 0.04459 -0.04195 0.01384 17 2S -0.01935 0.03250 -0.09377 0.08818 -0.03151 18 2PX -0.04662 0.09158 -0.15130 0.15504 -0.05625 19 2PY 0.04441 -0.08804 0.15476 -0.13378 0.05253 20 2PZ -0.01888 0.03755 -0.05974 0.05602 -0.01085 21 3S 0.00089 0.00696 -0.07507 0.07086 -0.01250 22 3PX -0.01088 0.02773 -0.06059 0.06498 -0.03656 23 3PY 0.00930 -0.02520 0.05786 -0.04839 0.02993 24 3PZ -0.00621 0.01236 -0.02163 0.01969 -0.00387 25 4XX -0.00235 0.00377 0.00718 0.00609 -0.00303 26 4YY -0.00187 0.00274 -0.00517 -0.00778 -0.00282 27 4ZZ 0.00213 -0.00455 0.00395 -0.00384 0.00695 28 4XY 0.00537 -0.01015 0.00716 -0.00582 0.00401 29 4XZ -0.00170 0.00310 -0.00311 0.00341 0.00608 30 4YZ 0.00162 -0.00296 0.00334 -0.00272 -0.00583 31 3 C 1S -0.00354 0.00640 -0.01294 0.00057 0.00213 32 2S 0.00639 -0.01335 0.02747 -0.00368 -0.00172 33 2PX 0.01186 -0.02648 0.04119 -0.01827 -0.00081 34 2PY -0.00456 0.01040 -0.00598 -0.01279 -0.00732 35 2PZ 0.00007 0.00081 -0.01032 -0.00364 -0.01580 36 3S 0.01175 -0.02198 0.06453 0.01892 -0.03332 37 3PX 0.00634 -0.00933 0.01913 -0.00859 -0.00465 38 3PY -0.00362 0.00505 0.00050 -0.00801 -0.01791 39 3PZ 0.00090 0.00099 -0.01141 -0.00606 -0.00984 40 4XX -0.00168 0.00315 -0.00798 0.00450 -0.00086 41 4YY 0.00034 -0.00095 0.00251 -0.00181 0.00100 42 4ZZ 0.00041 -0.00104 0.00212 -0.00165 0.00023 43 4XY 0.00134 -0.00269 0.00587 -0.00210 0.00059 44 4XZ -0.00050 0.00103 -0.00139 0.00109 0.00055 45 4YZ 0.00001 0.00001 -0.00043 0.00113 -0.00073 46 4 C 1S 0.00220 -0.00534 0.00896 -0.00412 0.00116 47 2S -0.00515 0.01002 -0.01836 0.00948 -0.00319 48 2PX -0.00955 0.01996 -0.03244 0.01843 -0.00410 49 2PY 0.00629 -0.01401 0.01907 -0.00748 0.00195 50 2PZ -0.00186 0.00430 -0.00674 0.00127 0.00501 51 3S -0.00870 0.02350 -0.05491 0.01601 0.00062 52 3PX -0.00443 0.01198 -0.01572 0.00189 0.00548 53 3PY 0.00455 -0.01065 0.02125 -0.01037 0.00001 54 3PZ -0.00189 0.00443 -0.01197 0.00174 0.00286 55 4XX 0.00038 -0.00082 0.00234 -0.00149 0.00056 56 4YY 0.00000 -0.00025 -0.00026 0.00072 0.00035 57 4ZZ -0.00014 0.00000 -0.00071 0.00026 -0.00076 58 4XY 0.00010 -0.00039 0.00037 -0.00052 -0.00012 59 4XZ -0.00023 0.00058 -0.00094 0.00038 -0.00068 60 4YZ 0.00013 -0.00032 0.00060 -0.00013 0.00027 61 5 C 1S -0.00056 0.00120 -0.00284 0.00211 -0.00067 62 2S 0.00119 -0.00276 0.00546 -0.00377 0.00132 63 2PX 0.00320 -0.00629 0.01298 -0.01021 0.00360 64 2PY 0.00075 -0.00158 0.00484 -0.00241 0.00128 65 2PZ -0.00079 0.00135 -0.00337 0.00306 -0.00071 66 3S 0.00308 -0.00651 0.02397 -0.01641 0.00546 67 3PX 0.00302 -0.00560 0.01473 -0.00866 0.00250 68 3PY 0.00142 -0.00271 0.00950 -0.00498 0.00406 69 3PZ -0.00061 0.00091 -0.00428 0.00476 0.00037 70 4XX -0.00035 0.00073 -0.00124 0.00063 -0.00009 71 4YY 0.00017 -0.00037 0.00056 -0.00017 0.00015 72 4ZZ 0.00004 -0.00016 0.00023 0.00000 -0.00018 73 4XY 0.00025 -0.00050 0.00091 -0.00054 0.00014 74 4XZ -0.00009 0.00016 -0.00042 0.00023 0.00008 75 4YZ -0.00008 0.00012 -0.00028 0.00017 -0.00001 76 6 H 1S -0.05289 0.10177 0.23356 0.07778 -0.09629 77 2S -0.00713 0.02375 0.20997 0.06514 -0.08492 78 7 H 1S -0.05285 0.10179 -0.06176 -0.23641 -0.10084 79 2S -0.00716 0.02403 -0.05083 -0.21118 -0.08845 80 8 H 1S -0.05263 0.10055 0.01675 -0.01950 0.26196 81 2S -0.00649 0.02275 0.01652 -0.01919 0.23238 82 9 H 1S 0.00918 -0.02082 0.01628 -0.01565 0.02280 83 2S 0.01239 -0.02536 0.03522 -0.03448 0.05150 84 10 H 1S 0.00549 -0.01184 0.02000 0.00006 0.00576 85 2S 0.00340 -0.00870 0.01363 -0.01752 0.00191 86 11 H 1S 0.00383 -0.00719 0.01038 -0.00733 -0.00730 87 2S 0.00210 -0.00533 0.00609 -0.01227 0.00804 88 12 H 1S -0.00067 0.00095 -0.00442 0.00239 -0.00526 89 2S 0.00075 -0.00199 -0.00022 -0.00182 -0.00276 90 13 H 1S 0.00068 -0.00209 -0.00009 0.00341 0.00180 91 2S 0.00163 -0.00433 0.00428 0.00631 0.00319 92 14 H 1S 0.00046 -0.00107 0.00114 -0.00100 0.00025 93 2S 0.00149 -0.00288 0.00468 -0.00013 0.00261 94 15 H 1S 0.00010 -0.00054 0.00082 0.00016 -0.00051 95 2S 0.00025 -0.00047 0.00028 -0.00003 -0.00344 96 16 H 1S -0.00162 0.00313 -0.00561 0.00380 -0.00078 97 2S -0.00280 0.00603 -0.01355 0.00806 -0.00176 98 17 C 1S -0.00356 0.00631 -0.00166 0.01257 0.00223 99 2S 0.00628 -0.01451 0.00453 -0.02714 -0.00347 100 2PX 0.00564 -0.01175 -0.00772 -0.00981 0.00739 101 2PY -0.01200 0.02689 -0.02226 0.03862 0.00131 102 2PZ 0.00058 0.00010 0.00401 0.00929 -0.01400 103 3S 0.01358 -0.02219 -0.00278 -0.06887 -0.02673 104 3PX 0.00400 -0.00665 -0.00772 -0.00107 0.01490 105 3PY -0.00791 0.01399 -0.01841 0.02943 0.00376 106 3PZ 0.00015 0.00145 0.00185 0.01606 -0.01345 107 4XX -0.00002 -0.00025 0.00177 -0.00138 0.00059 108 4YY -0.00163 0.00299 -0.00526 0.00731 -0.00087 109 4ZZ 0.00050 -0.00139 0.00187 -0.00250 0.00037 110 4XY 0.00158 -0.00330 0.00305 -0.00675 0.00073 111 4XZ 0.00005 -0.00002 0.00132 -0.00064 0.00099 112 4YZ 0.00047 -0.00105 0.00124 -0.00117 -0.00076 113 18 H 1S 0.00446 -0.00864 0.00919 -0.01192 -0.00599 114 2S 0.00336 -0.00765 0.01551 -0.01084 0.01172 115 19 H 1S 0.00485 -0.01016 0.00071 -0.01864 0.00510 116 2S 0.00263 -0.00654 0.01666 -0.01110 0.00128 117 20 H 1S -0.00940 0.01939 -0.01741 0.02922 -0.00322 118 2S -0.01302 0.02815 -0.02782 0.05874 0.00035 6 7 8 9 10 6 3S 0.30443 7 3PX -0.01941 0.09008 8 3PY 0.01926 -0.00368 0.08997 9 3PZ -0.00390 0.00158 -0.00070 0.08800 10 4XX -0.00162 0.00597 0.00526 -0.00466 0.00152 11 4YY -0.00129 -0.00435 -0.00657 -0.00492 -0.00047 12 4ZZ 0.00030 0.00115 -0.00135 0.01069 -0.00054 13 4XY 0.00160 0.00543 -0.00421 -0.00118 0.00011 14 4XZ -0.00093 -0.00504 -0.00129 0.00222 -0.00059 15 4YZ 0.00085 -0.00127 -0.00535 -0.00246 -0.00025 16 2 C 1S 0.00482 0.00960 -0.00895 0.00346 -0.00209 17 2S 0.00840 -0.02862 0.02660 -0.01047 0.00331 18 2PX 0.12241 -0.08219 0.07930 -0.03200 -0.00725 19 2PY -0.11153 0.07650 -0.06978 0.03028 -0.00599 20 2PZ 0.06274 -0.03085 0.02962 -0.00252 0.00301 21 3S -0.01852 -0.01902 0.01787 -0.00212 0.00314 22 3PX 0.03962 -0.03338 0.03282 -0.01966 -0.00255 23 3PY -0.03274 0.02780 -0.02532 0.01587 -0.00275 24 3PZ 0.02243 -0.01109 0.00998 -0.00134 0.00133 25 4XX 0.00510 0.00311 0.00345 -0.00133 0.00074 26 4YY 0.00413 -0.00311 -0.00323 -0.00110 -0.00054 27 4ZZ -0.00725 0.00228 -0.00231 0.00279 -0.00035 28 4XY -0.01262 0.00367 -0.00310 0.00262 0.00013 29 4XZ 0.00372 -0.00154 0.00195 0.00290 -0.00038 30 4YZ -0.00342 0.00184 -0.00125 -0.00269 0.00003 31 3 C 1S 0.01320 -0.00848 -0.00009 0.00121 -0.00218 32 2S -0.02297 0.01672 -0.00127 -0.00033 0.00412 33 2PX -0.06146 0.02815 -0.02229 0.00625 0.01079 34 2PY 0.02974 0.00381 -0.00825 -0.01142 0.00041 35 2PZ -0.01363 -0.01172 -0.01111 -0.01851 -0.00260 36 3S -0.02981 0.03178 0.00977 -0.01375 0.00692 37 3PX -0.02181 0.01135 -0.00888 0.00084 0.00496 38 3PY 0.01298 0.00335 -0.00463 -0.01178 0.00059 39 3PZ -0.00427 -0.00844 -0.00705 -0.00929 -0.00152 40 4XX 0.00407 -0.00313 0.00182 -0.00030 0.00009 41 4YY -0.00096 0.00084 -0.00021 0.00123 -0.00018 42 4ZZ -0.00247 0.00062 -0.00137 -0.00076 -0.00014 43 4XY -0.00484 0.00324 -0.00163 0.00071 0.00031 44 4XZ 0.00271 -0.00113 0.00106 0.00004 -0.00026 45 4YZ -0.00019 -0.00032 0.00073 -0.00004 0.00006 46 4 C 1S -0.00794 0.00378 -0.00281 0.00088 0.00073 47 2S 0.02030 -0.01032 0.00657 -0.00201 -0.00155 48 2PX 0.05876 -0.01875 0.02319 -0.00756 -0.00364 49 2PY -0.02664 0.00390 -0.00487 0.00594 0.00211 50 2PZ 0.00216 0.00079 0.00009 0.00600 -0.00106 51 3S 0.04177 -0.02858 0.01187 -0.00083 -0.00277 52 3PX 0.03093 -0.00905 0.00729 -0.00009 -0.00215 53 3PY -0.02009 0.00787 -0.00638 0.00270 0.00120 54 3PZ 0.00421 -0.00381 0.00080 0.00229 -0.00071 55 4XX -0.00136 0.00176 -0.00100 0.00033 0.00024 56 4YY -0.00058 -0.00039 0.00060 0.00064 -0.00005 57 4ZZ 0.00006 -0.00071 0.00003 -0.00085 -0.00004 58 4XY -0.00135 0.00025 -0.00082 0.00001 0.00010 59 4XZ 0.00122 -0.00062 0.00032 -0.00068 -0.00011 60 4YZ -0.00047 0.00025 0.00000 0.00046 0.00009 61 5 C 1S 0.00363 -0.00241 0.00247 -0.00085 -0.00041 62 2S -0.00719 0.00441 -0.00436 0.00139 0.00087 63 2PX -0.02896 0.01227 -0.01512 0.00541 0.00176 64 2PY -0.00483 0.00229 -0.00196 0.00247 0.00024 65 2PZ 0.00823 -0.00235 0.00536 -0.00003 -0.00024 66 3S -0.01446 0.01503 -0.01218 0.00427 0.00184 67 3PX -0.01870 0.01007 -0.00972 0.00336 0.00111 68 3PY -0.00561 0.00514 -0.00298 0.00332 0.00039 69 3PZ 0.00482 -0.00262 0.00467 0.00077 -0.00026 70 4XX 0.00144 -0.00063 0.00048 -0.00014 -0.00017 71 4YY -0.00065 0.00018 -0.00011 0.00013 0.00005 72 4ZZ 0.00010 0.00003 0.00015 -0.00017 0.00005 73 4XY -0.00161 0.00059 -0.00070 0.00029 0.00013 74 4XZ 0.00059 -0.00028 0.00032 -0.00001 -0.00007 75 4YZ 0.00023 -0.00006 0.00009 -0.00002 -0.00001 76 6 H 1S 0.08655 0.10998 0.03393 -0.04300 0.01228 77 2S 0.00806 0.09916 0.02733 -0.03676 0.01201 78 7 H 1S 0.08734 -0.02656 -0.11126 -0.04563 -0.00726 79 2S 0.01019 -0.02149 -0.09953 -0.03885 -0.00657 80 8 H 1S 0.09384 0.00799 -0.00838 0.12185 -0.00765 81 2S 0.01367 0.00838 -0.00914 0.10727 -0.00687 82 9 H 1S -0.05036 0.01558 -0.01558 0.00959 -0.00155 83 2S -0.05012 0.02044 -0.02099 0.02040 -0.00298 84 10 H 1S -0.02188 0.00719 0.00473 0.01021 0.00049 85 2S -0.01682 0.00398 -0.00410 0.00838 -0.00120 86 11 H 1S -0.02235 0.00171 -0.00969 -0.01109 -0.00028 87 2S -0.01982 -0.00017 -0.01174 -0.00451 -0.00177 88 12 H 1S 0.00534 -0.00584 0.00189 -0.00584 -0.00014 89 2S -0.00216 -0.00326 -0.00147 -0.00559 -0.00016 90 13 H 1S -0.00369 -0.00343 0.00290 0.00473 0.00016 91 2S -0.00712 -0.00080 0.00445 0.00557 0.00041 92 14 H 1S -0.00185 0.00079 -0.00114 -0.00048 0.00024 93 2S -0.00484 0.00187 -0.00014 0.00166 0.00016 94 15 H 1S 0.00255 0.00021 0.00173 -0.00021 0.00025 95 2S 0.00230 -0.00091 0.00144 -0.00253 0.00008 96 16 H 1S 0.01226 -0.00485 0.00549 -0.00170 -0.00086 97 2S 0.01752 -0.00912 0.00842 -0.00268 -0.00165 98 17 C 1S 0.01379 -0.00081 0.00830 0.00119 0.00072 99 2S -0.02233 0.00188 -0.01416 -0.00066 -0.00184 100 2PX -0.03752 -0.00498 -0.00419 0.00971 -0.00024 101 2PY 0.05800 -0.02203 0.02678 -0.00631 0.00429 102 2PZ -0.01790 0.01063 0.00941 -0.01552 0.00134 103 3S -0.02853 -0.00187 -0.03186 -0.00946 -0.00316 104 3PX -0.01855 -0.00397 -0.00034 0.00987 -0.00031 105 3PY 0.02719 -0.01289 0.01635 -0.00210 0.00236 106 3PZ -0.00565 0.00508 0.01003 -0.01047 0.00130 107 4XX 0.00017 0.00029 -0.00058 0.00059 0.00020 108 4YY 0.00452 -0.00247 0.00314 -0.00035 0.00010 109 4ZZ -0.00345 0.00149 -0.00102 -0.00038 -0.00011 110 4XY -0.00625 0.00214 -0.00375 0.00094 0.00001 111 4XZ 0.00029 0.00082 -0.00036 0.00029 -0.00001 112 4YZ -0.00261 0.00112 -0.00095 -0.00021 -0.00013 113 18 H 1S -0.02651 0.01029 -0.00321 -0.00842 -0.00032 114 2S -0.02598 0.01298 -0.00374 -0.00026 -0.00064 115 19 H 1S -0.02016 -0.00392 -0.00906 0.00762 0.00031 116 2S -0.01519 0.00479 -0.00592 0.00526 0.00196 117 20 H 1S 0.04894 -0.01551 0.01677 -0.00555 0.00121 118 2S 0.06000 -0.02064 0.03160 -0.00400 0.00155 11 12 13 14 15 11 4YY 0.00152 12 4ZZ -0.00050 0.00172 13 4XY 0.00002 0.00003 0.00071 14 4XZ 0.00018 0.00037 -0.00032 0.00053 15 4YZ 0.00066 -0.00037 0.00024 -0.00004 0.00057 16 2 C 1S -0.00163 0.00155 0.00460 -0.00171 0.00161 17 2S 0.00251 -0.00393 -0.00885 0.00292 -0.00272 18 2PX 0.00504 -0.00389 -0.00589 0.00251 -0.00331 19 2PY 0.00821 0.00368 0.00464 -0.00331 0.00218 20 2PZ 0.00273 -0.00860 -0.00331 -0.00611 0.00585 21 3S 0.00122 -0.00228 -0.00800 0.00303 -0.00281 22 3PX 0.00234 -0.00238 -0.00237 0.00083 -0.00132 23 3PY 0.00297 0.00206 0.00171 -0.00119 0.00056 24 3PZ 0.00094 -0.00335 -0.00125 -0.00253 0.00240 25 4XX -0.00052 -0.00033 0.00024 -0.00047 0.00003 26 4YY 0.00074 -0.00032 0.00015 -0.00007 0.00048 27 4ZZ -0.00031 0.00094 0.00012 0.00046 -0.00044 28 4XY 0.00007 0.00015 0.00018 -0.00013 0.00009 29 4XZ -0.00006 0.00036 -0.00017 0.00019 -0.00018 30 4YZ 0.00041 -0.00036 0.00013 -0.00018 0.00021 31 3 C 1S 0.00072 0.00043 -0.00015 0.00063 -0.00024 32 2S -0.00173 -0.00098 0.00052 -0.00147 0.00048 33 2PX -0.00462 -0.00284 -0.00077 -0.00271 0.00186 34 2PY -0.00008 -0.00011 -0.00114 -0.00016 0.00122 35 2PZ 0.00135 0.00083 0.00023 -0.00053 -0.00063 36 3S -0.00256 -0.00326 0.00161 -0.00350 0.00040 37 3PX -0.00218 -0.00172 0.00007 -0.00159 0.00119 38 3PY 0.00041 -0.00094 -0.00019 -0.00041 0.00094 39 3PZ 0.00121 0.00006 -0.00006 -0.00014 -0.00002 40 4XX 0.00002 -0.00025 -0.00044 0.00014 0.00003 41 4YY 0.00020 0.00001 0.00017 -0.00004 0.00004 42 4ZZ -0.00007 0.00029 0.00013 0.00005 -0.00016 43 4XY 0.00001 -0.00006 0.00007 -0.00020 0.00005 44 4XZ 0.00015 -0.00005 0.00001 -0.00009 0.00008 45 4YZ 0.00000 -0.00012 0.00002 -0.00004 0.00002 46 4 C 1S -0.00044 -0.00005 0.00010 -0.00020 -0.00003 47 2S 0.00067 -0.00014 -0.00042 0.00050 0.00004 48 2PX 0.00180 0.00037 -0.00048 0.00110 -0.00025 49 2PY -0.00073 -0.00028 0.00055 -0.00065 0.00004 50 2PZ 0.00000 0.00054 -0.00009 0.00090 -0.00022 51 3S 0.00125 -0.00051 -0.00136 0.00110 0.00053 52 3PX 0.00074 0.00071 -0.00014 0.00070 -0.00008 53 3PY -0.00033 0.00003 0.00073 -0.00051 -0.00002 54 3PZ -0.00016 0.00048 -0.00027 0.00086 -0.00024 55 4XX -0.00013 0.00000 0.00002 -0.00005 0.00005 56 4YY 0.00004 0.00000 0.00002 0.00003 -0.00004 57 4ZZ 0.00005 0.00000 -0.00002 -0.00002 -0.00002 58 4XY -0.00005 -0.00002 -0.00002 -0.00003 0.00002 59 4XZ 0.00007 0.00000 -0.00001 0.00000 0.00000 60 4YZ -0.00004 -0.00002 0.00001 -0.00001 0.00002 61 5 C 1S 0.00026 0.00004 0.00000 0.00008 -0.00010 62 2S -0.00055 -0.00015 -0.00004 -0.00016 0.00015 63 2PX -0.00116 -0.00020 0.00008 -0.00040 0.00034 64 2PY -0.00015 0.00003 -0.00001 -0.00003 0.00005 65 2PZ 0.00029 -0.00018 -0.00004 -0.00007 0.00001 66 3S -0.00112 0.00009 0.00045 -0.00056 0.00040 67 3PX -0.00063 0.00000 0.00028 -0.00038 0.00014 68 3PY -0.00029 0.00019 0.00019 -0.00014 0.00007 69 3PZ 0.00026 -0.00016 -0.00014 0.00002 -0.00004 70 4XX 0.00007 0.00003 -0.00002 0.00006 -0.00002 71 4YY -0.00003 0.00001 0.00002 -0.00001 0.00000 72 4ZZ -0.00001 -0.00002 0.00000 -0.00003 0.00001 73 4XY -0.00007 -0.00002 0.00002 -0.00003 0.00002 74 4XZ 0.00002 0.00003 0.00000 0.00003 -0.00002 75 4YZ 0.00000 0.00000 -0.00001 0.00001 0.00000 76 6 H 1S -0.00657 -0.00470 0.00687 -0.00882 -0.00193 77 2S -0.00602 -0.00463 0.00559 -0.00781 -0.00168 78 7 H 1S 0.01274 -0.00439 0.00531 0.00141 0.00932 79 2S 0.01232 -0.00433 0.00410 0.00123 0.00823 80 8 H 1S -0.00753 0.01638 0.00026 0.00303 -0.00324 81 2S -0.00675 0.01515 -0.00028 0.00362 -0.00376 82 9 H 1S -0.00149 0.00612 -0.00072 0.00520 -0.00499 83 2S -0.00262 0.00816 0.00116 0.00446 -0.00435 84 10 H 1S 0.00033 -0.00041 0.00125 -0.00046 -0.00022 85 2S 0.00210 -0.00050 0.00134 -0.00028 0.00051 86 11 H 1S -0.00017 0.00096 0.00064 -0.00057 -0.00068 87 2S -0.00041 0.00274 0.00058 0.00063 -0.00135 88 12 H 1S 0.00035 -0.00026 -0.00011 -0.00032 0.00004 89 2S 0.00003 0.00039 0.00004 -0.00007 -0.00033 90 13 H 1S -0.00010 -0.00009 0.00012 0.00011 -0.00013 91 2S -0.00030 -0.00006 0.00017 0.00000 -0.00030 92 14 H 1S -0.00015 -0.00001 0.00007 -0.00003 0.00000 93 2S -0.00009 0.00011 0.00019 -0.00007 -0.00010 94 15 H 1S -0.00001 -0.00020 -0.00001 -0.00019 0.00008 95 2S 0.00015 -0.00019 0.00006 -0.00022 0.00002 96 16 H 1S 0.00045 0.00017 -0.00012 0.00030 -0.00016 97 2S 0.00088 0.00023 -0.00028 0.00055 -0.00031 98 17 C 1S -0.00225 0.00043 0.00002 0.00031 -0.00072 99 2S 0.00430 -0.00120 -0.00004 -0.00059 0.00158 100 2PX 0.00066 0.00016 0.00094 0.00108 0.00014 101 2PY -0.01073 0.00275 0.00205 0.00212 -0.00278 102 2PZ -0.00260 0.00095 0.00056 0.00067 0.00055 103 3S 0.00739 -0.00306 0.00102 -0.00103 0.00386 104 3PX -0.00009 0.00070 0.00008 0.00082 -0.00023 105 3PY -0.00551 0.00151 0.00016 0.00139 -0.00185 106 3PZ -0.00156 -0.00005 0.00001 0.00020 0.00000 107 4XX -0.00023 0.00002 0.00018 -0.00004 0.00000 108 4YY 0.00003 -0.00026 -0.00042 -0.00002 -0.00012 109 4ZZ -0.00009 0.00030 0.00013 0.00018 -0.00005 110 4XY 0.00035 -0.00004 0.00009 -0.00006 0.00023 111 4XZ -0.00007 0.00012 0.00000 0.00001 -0.00004 112 4YZ 0.00027 0.00003 -0.00006 0.00008 -0.00006 113 18 H 1S -0.00011 0.00102 0.00065 0.00067 0.00062 114 2S -0.00151 0.00291 0.00079 0.00138 -0.00058 115 19 H 1S 0.00050 -0.00032 0.00111 0.00022 0.00047 116 2S -0.00108 -0.00040 0.00140 -0.00041 0.00026 117 20 H 1S -0.00336 0.00015 -0.00021 0.00016 -0.00117 118 2S -0.00443 0.00019 -0.00100 0.00031 -0.00201 16 17 18 19 20 16 2 C 1S 2.05088 17 2S -0.05393 0.31073 18 2PX 0.00175 0.00039 0.38457 19 2PY 0.00025 -0.00084 -0.00002 0.38038 20 2PZ 0.00329 0.00264 0.00086 -0.00135 0.40020 21 3S -0.18568 0.27347 -0.03253 0.00032 -0.01773 22 3PX 0.00211 -0.00155 0.15823 0.00059 -0.00155 23 3PY 0.00083 -0.00141 0.00931 0.14730 -0.00172 24 3PZ -0.00088 -0.00079 -0.00663 -0.00073 0.16075 25 4XX -0.01439 -0.00657 -0.00672 -0.00928 0.01007 26 4YY -0.01418 -0.00667 0.00819 0.00780 0.01035 27 4ZZ -0.01698 -0.00131 -0.00120 0.00206 -0.02545 28 4XY -0.00005 -0.00001 -0.01081 0.00933 0.00109 29 4XZ -0.00013 0.00042 0.00788 0.00109 -0.00179 30 4YZ 0.00016 -0.00030 0.00102 0.00806 0.00254 31 3 C 1S 0.01069 -0.01904 0.05781 0.01856 -0.02345 32 2S -0.01992 0.03112 -0.11759 -0.03761 0.04776 33 2PX -0.05601 0.11326 -0.24843 -0.08615 0.10197 34 2PY -0.02242 0.04466 -0.09832 -0.01979 0.03671 35 2PZ 0.02121 -0.04530 0.09975 0.03144 -0.02731 36 3S 0.00607 0.00768 -0.11869 -0.04113 0.06717 37 3PX -0.01027 0.03238 -0.11053 -0.04869 0.05866 38 3PY -0.00547 0.01540 -0.04250 -0.01048 0.02122 39 3PZ 0.00547 -0.01540 0.04810 0.02074 -0.00682 40 4XX -0.00498 0.00918 -0.00104 -0.00634 0.00659 41 4YY 0.00150 -0.00349 0.00514 0.00729 -0.00025 42 4ZZ 0.00129 -0.00360 0.00350 0.00123 -0.00950 43 4XY -0.00261 0.00492 -0.00691 0.00661 0.00299 44 4XZ 0.00297 -0.00528 0.00677 0.00287 0.00579 45 4YZ 0.00088 -0.00152 0.00203 -0.00099 0.00211 46 4 C 1S -0.00291 0.00521 -0.01157 0.00239 -0.00231 47 2S 0.00535 -0.00989 0.02621 -0.00449 0.00296 48 2PX 0.01179 -0.02626 0.04885 -0.00112 -0.00366 49 2PY -0.00050 0.00420 -0.01620 -0.00068 -0.00297 50 2PZ -0.00217 0.00422 0.00125 -0.00310 -0.01644 51 3S 0.00791 -0.01526 0.04701 -0.02845 0.02947 52 3PX 0.00671 -0.01333 0.02096 0.00427 -0.00546 53 3PY 0.00093 0.00092 -0.01492 0.00862 -0.01053 54 3PZ -0.00264 0.00268 0.00154 -0.01497 -0.01706 55 4XX -0.00191 0.00334 -0.00960 -0.00131 0.00189 56 4YY 0.00048 -0.00104 0.00383 0.00104 -0.00130 57 4ZZ 0.00047 -0.00111 0.00322 0.00038 -0.00060 58 4XY -0.00049 0.00117 -0.00120 -0.00009 0.00028 59 4XZ 0.00053 -0.00121 0.00228 0.00028 0.00019 60 4YZ -0.00026 0.00062 -0.00175 -0.00048 0.00057 61 5 C 1S 0.00233 -0.00534 0.01114 0.00203 -0.00252 62 2S -0.00566 0.01051 -0.02348 -0.00580 0.00564 63 2PX -0.01024 0.02096 -0.04187 -0.00697 0.00833 64 2PY -0.00157 0.00431 -0.00657 0.00283 0.00000 65 2PZ 0.00191 -0.00447 0.00746 0.00046 0.00432 66 3S -0.00808 0.02023 -0.06136 0.00046 0.00752 67 3PX -0.00450 0.01214 -0.02585 0.00471 0.00117 68 3PY -0.00193 0.00390 -0.01534 0.00423 0.00051 69 3PZ 0.00158 -0.00253 0.01063 0.00118 0.00411 70 4XX 0.00050 -0.00097 0.00305 0.00059 -0.00099 71 4YY -0.00014 -0.00001 -0.00063 -0.00011 -0.00028 72 4ZZ -0.00010 -0.00009 -0.00053 -0.00021 0.00068 73 4XY -0.00041 0.00099 -0.00247 -0.00060 0.00046 74 4XZ 0.00019 -0.00044 0.00115 0.00013 -0.00091 75 4YZ 0.00000 0.00005 0.00004 -0.00026 0.00000 76 6 H 1S 0.00767 -0.01896 -0.03240 0.00966 0.00341 77 2S 0.00928 -0.02043 -0.07038 0.01612 0.00590 78 7 H 1S 0.00769 -0.01870 -0.01179 0.03179 0.00389 79 2S 0.00968 -0.02060 -0.01942 0.06912 0.00654 80 8 H 1S 0.00640 -0.01955 -0.01686 0.01552 -0.02770 81 2S 0.00854 -0.02234 -0.02936 0.02877 -0.07174 82 9 H 1S -0.05240 0.09815 -0.01134 0.01421 -0.26833 83 2S -0.00595 0.01673 -0.00786 0.01421 -0.25311 84 10 H 1S 0.00841 -0.01892 0.02329 0.02338 -0.00069 85 2S 0.01124 -0.02251 0.04885 0.05567 -0.00021 86 11 H 1S 0.00739 -0.02095 0.02025 0.00620 -0.02702 87 2S 0.01024 -0.02506 0.03865 0.01017 -0.07221 88 12 H 1S 0.00467 -0.00916 0.01733 0.00132 0.00550 89 2S 0.00254 -0.00764 0.01543 0.00167 -0.01577 90 13 H 1S 0.00318 -0.00403 0.01123 -0.00165 -0.00528 91 2S 0.00204 -0.00355 0.01467 0.00437 -0.00604 92 14 H 1S -0.00095 0.00119 -0.00573 -0.00295 -0.00033 93 2S 0.00055 -0.00124 0.00002 0.00317 -0.00285 94 15 H 1S -0.00053 0.00026 -0.00422 -0.00131 0.00583 95 2S 0.00139 -0.00382 0.00397 0.00066 0.00169 96 16 H 1S 0.00312 -0.00626 0.01618 0.00380 -0.00536 97 2S 0.00595 -0.01123 0.03727 0.00750 -0.00960 98 17 C 1S 0.01087 -0.01919 -0.01530 -0.05957 -0.02605 99 2S -0.02005 0.03243 0.03095 0.11822 0.05165 100 2PX 0.01635 -0.03324 -0.00592 -0.07387 -0.03085 101 2PY 0.05700 -0.11905 -0.07128 -0.25623 -0.10678 102 2PZ 0.02087 -0.04549 -0.02667 -0.10214 -0.03175 103 3S 0.00450 0.00929 0.03476 0.14557 0.08155 104 3PX 0.00361 -0.01016 -0.00560 -0.03679 -0.01657 105 3PY 0.01171 -0.03549 -0.03695 -0.13003 -0.05653 106 3PZ 0.00530 -0.01516 -0.01240 -0.05692 -0.01413 107 4XX 0.00159 -0.00376 -0.00608 -0.00556 -0.00046 108 4YY -0.00481 0.00867 0.00525 0.00052 0.00695 109 4ZZ 0.00104 -0.00300 -0.00087 -0.00277 -0.01035 110 4XY -0.00214 0.00412 -0.00819 0.00546 0.00238 111 4XZ -0.00083 0.00147 -0.00153 0.00250 -0.00172 112 4YZ -0.00311 0.00552 0.00239 0.00680 -0.00533 113 18 H 1S 0.00663 -0.01962 -0.00529 -0.01846 -0.02977 114 2S 0.00870 -0.02229 -0.01034 -0.03113 -0.07565 115 19 H 1S 0.00774 -0.01862 -0.02175 -0.02501 0.00016 116 2S 0.00962 -0.02075 -0.05104 -0.04993 0.00002 117 20 H 1S 0.00739 -0.01860 0.00641 -0.03382 0.00016 118 2S 0.00986 -0.02088 0.02422 -0.06773 -0.00134 21 22 23 24 25 21 3S 0.26540 22 3PX -0.01627 0.06779 23 3PY -0.00296 0.00425 0.05980 24 3PZ -0.00540 -0.00374 -0.00059 0.06658 25 4XX -0.00563 -0.00259 -0.00355 0.00396 0.00149 26 4YY -0.00675 0.00320 0.00292 0.00392 -0.00008 27 4ZZ 0.00203 -0.00037 0.00092 -0.00994 -0.00076 28 4XY 0.00026 -0.00415 0.00318 0.00028 0.00001 29 4XZ -0.00005 0.00249 0.00050 -0.00106 -0.00022 30 4YZ -0.00053 0.00042 0.00243 0.00091 -0.00013 31 3 C 1S 0.00067 0.01178 0.00417 -0.00704 -0.00532 32 2S 0.01140 -0.03387 -0.01281 0.01581 0.00959 33 2PX 0.12046 -0.10434 -0.03801 0.04727 0.00238 34 2PY 0.06245 -0.04226 -0.00741 0.02335 0.00584 35 2PZ -0.04376 0.05761 0.02470 -0.00335 -0.00679 36 3S -0.01336 -0.03132 -0.01383 0.02278 0.01196 37 3PX 0.03431 -0.04597 -0.02054 0.02607 0.00237 38 3PY 0.02374 -0.01770 -0.00491 0.01202 0.00288 39 3PZ -0.01593 0.02718 0.01377 0.00040 -0.00333 40 4XX 0.01007 -0.00123 -0.00310 0.00306 0.00012 41 4YY -0.00532 0.00188 0.00256 -0.00134 -0.00018 42 4ZZ -0.00323 0.00240 0.00156 -0.00301 -0.00050 43 4XY 0.00505 -0.00292 0.00236 0.00140 -0.00021 44 4XZ -0.00601 0.00275 0.00146 0.00243 0.00016 45 4YZ -0.00191 0.00093 -0.00071 0.00038 0.00003 46 4 C 1S 0.00900 -0.00651 0.00291 -0.00148 -0.00150 47 2S -0.01764 0.01324 -0.00351 0.00201 0.00247 48 2PX -0.05643 0.02028 0.00897 -0.01163 0.00735 49 2PY -0.02351 -0.00388 0.00288 -0.01586 -0.00294 50 2PZ 0.02099 0.00638 -0.01401 -0.02038 0.00130 51 3S -0.02478 0.01952 -0.01150 0.01195 0.00330 52 3PX -0.02367 0.00705 0.00566 -0.00595 0.00262 53 3PY -0.01090 -0.00396 0.00503 -0.01049 -0.00148 54 3PZ 0.01064 0.00309 -0.01120 -0.01281 0.00060 55 4XX 0.00497 -0.00382 -0.00102 0.00104 0.00031 56 4YY -0.00253 0.00182 0.00016 -0.00201 -0.00012 57 4ZZ -0.00199 0.00109 0.00116 0.00081 -0.00025 58 4XY 0.00259 -0.00077 -0.00032 0.00051 -0.00035 59 4XZ -0.00215 0.00157 0.00055 -0.00011 0.00014 60 4YZ -0.00004 -0.00075 -0.00042 -0.00044 0.00001 61 5 C 1S -0.00957 0.00459 0.00241 -0.00234 0.00032 62 2S 0.02506 -0.01296 -0.00507 0.00544 -0.00063 63 2PX 0.05997 -0.01979 -0.01681 0.01483 -0.00234 64 2PY -0.00028 0.00259 -0.00108 -0.00049 -0.00049 65 2PZ -0.00537 -0.00671 0.00141 0.00205 0.00072 66 3S 0.04183 -0.02970 -0.00469 0.00793 -0.00060 67 3PX 0.03155 -0.01185 -0.00490 0.00605 -0.00162 68 3PY 0.00359 -0.00434 -0.00012 0.00010 -0.00006 69 3PZ -0.00487 -0.00050 0.00099 0.00096 0.00037 70 4XX -0.00135 0.00182 0.00012 -0.00055 0.00010 71 4YY -0.00066 -0.00005 0.00009 -0.00063 -0.00002 72 4ZZ -0.00023 -0.00090 0.00024 0.00068 0.00001 73 4XY 0.00204 -0.00115 -0.00073 0.00035 -0.00011 74 4XZ -0.00110 0.00076 0.00019 -0.00098 0.00005 75 4YZ 0.00047 -0.00009 -0.00020 -0.00011 0.00004 76 6 H 1S -0.02409 -0.01247 0.00362 0.00151 0.00826 77 2S -0.01894 -0.02578 0.00364 0.00336 0.00716 78 7 H 1S -0.02699 -0.00605 0.01154 0.00130 -0.00287 79 2S -0.02537 -0.00690 0.02404 0.00190 -0.00370 80 8 H 1S -0.01295 -0.01906 0.01538 -0.01143 -0.00139 81 2S -0.00960 -0.01991 0.01764 -0.02823 -0.00336 82 9 H 1S 0.10454 -0.00412 0.00620 -0.10739 -0.00951 83 2S 0.02998 -0.00242 0.00765 -0.09955 -0.00841 84 10 H 1S -0.04015 0.01289 0.00717 -0.01047 0.00054 85 2S -0.03960 0.01974 0.01874 -0.01039 -0.00235 86 11 H 1S -0.02623 0.02403 0.01222 -0.00598 -0.00172 87 2S -0.02328 0.02547 0.01329 -0.02220 -0.00479 88 12 H 1S -0.02343 0.00457 0.00938 0.01180 -0.00058 89 2S -0.01692 0.00423 0.01007 0.00342 -0.00194 90 13 H 1S -0.02274 0.00814 -0.00207 -0.01554 -0.00042 91 2S -0.01936 0.00820 -0.00031 -0.01578 -0.00128 92 14 H 1S 0.00511 -0.00390 -0.00037 -0.00109 -0.00004 93 2S -0.00276 -0.00027 0.00191 -0.00470 -0.00014 94 15 H 1S 0.00344 -0.00965 0.00051 0.00465 0.00016 95 2S -0.00471 -0.00425 0.00308 0.00381 -0.00013 96 16 H 1S -0.02174 0.01102 0.00634 -0.00716 0.00082 97 2S -0.02888 0.02024 0.00813 -0.00940 0.00077 98 17 C 1S -0.00138 -0.00351 -0.01267 -0.00837 0.00179 99 2S 0.00905 0.00951 0.03435 0.01766 -0.00419 100 2PX -0.03995 -0.00044 -0.02639 -0.01732 0.00599 101 2PY -0.10108 -0.02899 -0.10071 -0.03869 0.00676 102 2PZ -0.03385 -0.01482 -0.05427 -0.01366 0.00056 103 3S -0.01446 0.01079 0.04271 0.02836 -0.00431 104 3PX -0.01306 -0.00213 -0.01291 -0.00863 0.00266 105 3PY -0.02554 -0.01508 -0.05097 -0.01935 0.00281 106 3PZ -0.01061 -0.00692 -0.02918 -0.00652 0.00083 107 4XX -0.00365 -0.00232 -0.00188 -0.00015 0.00054 108 4YY 0.00756 0.00213 0.00068 0.00288 -0.00009 109 4ZZ -0.00201 -0.00055 -0.00193 -0.00423 -0.00031 110 4XY 0.00413 -0.00326 0.00206 0.00089 0.00013 111 4XZ 0.00195 -0.00078 0.00082 -0.00055 -0.00024 112 4YZ 0.00526 0.00102 0.00270 -0.00229 -0.00042 113 18 H 1S -0.01909 -0.00567 -0.02061 -0.01372 -0.00202 114 2S -0.01486 -0.00627 -0.02033 -0.03089 -0.00244 115 19 H 1S -0.02912 -0.00789 -0.00997 -0.00261 0.00395 116 2S -0.02370 -0.01898 -0.01755 -0.00131 0.00551 117 20 H 1S -0.02096 0.00139 -0.01546 0.00241 -0.00080 118 2S -0.02248 0.00935 -0.02444 0.00106 0.00063 26 27 28 29 30 26 4YY 0.00152 27 4ZZ -0.00074 0.00220 28 4XY 0.00001 0.00000 0.00115 29 4XZ 0.00012 0.00010 -0.00016 0.00051 30 4YZ 0.00027 -0.00013 0.00015 0.00003 0.00053 31 3 C 1S 0.00154 0.00168 -0.00303 0.00306 0.00099 32 2S -0.00378 -0.00398 0.00548 -0.00555 -0.00180 33 2PX -0.00567 -0.00403 0.00720 -0.00694 -0.00302 34 2PY -0.00788 -0.00150 -0.00661 -0.00322 0.00038 35 2PZ 0.00034 0.00880 -0.00355 -0.00574 -0.00220 36 3S -0.00375 -0.00630 0.00642 -0.00640 -0.00171 37 3PX -0.00207 -0.00304 0.00315 -0.00327 -0.00156 38 3PY -0.00333 -0.00113 -0.00291 -0.00159 0.00061 39 3PZ 0.00087 0.00333 -0.00170 -0.00253 -0.00089 40 4XX -0.00016 -0.00053 -0.00037 0.00015 -0.00002 41 4YY 0.00069 -0.00024 0.00042 0.00041 0.00025 42 4ZZ -0.00030 0.00110 -0.00018 -0.00037 -0.00022 43 4XY 0.00005 -0.00008 0.00055 -0.00016 0.00013 44 4XZ 0.00041 -0.00040 -0.00014 0.00016 0.00013 45 4YZ 0.00027 -0.00023 0.00018 0.00008 0.00004 46 4 C 1S -0.00008 0.00054 0.00105 -0.00056 -0.00015 47 2S 0.00003 -0.00111 -0.00218 0.00122 0.00036 48 2PX -0.00132 -0.00309 -0.00466 0.00210 0.00105 49 2PY 0.00089 0.00171 0.00263 -0.00082 -0.00094 50 2PZ -0.00067 -0.00029 -0.00088 0.00003 0.00064 51 3S 0.00075 -0.00315 -0.00361 0.00205 -0.00003 52 3PX -0.00016 -0.00120 -0.00260 0.00119 0.00040 53 3PY 0.00015 0.00144 0.00199 -0.00079 -0.00052 54 3PZ -0.00100 0.00058 -0.00097 0.00009 -0.00002 55 4XX -0.00031 -0.00016 0.00015 -0.00022 0.00000 56 4YY 0.00027 -0.00001 0.00016 0.00016 0.00003 57 4ZZ 0.00002 0.00026 -0.00010 -0.00006 -0.00008 58 4XY 0.00003 0.00014 -0.00002 -0.00007 -0.00003 59 4XZ -0.00004 0.00003 -0.00017 -0.00011 -0.00001 60 4YZ 0.00002 -0.00009 0.00009 0.00006 0.00002 61 5 C 1S 0.00004 -0.00009 -0.00028 0.00021 0.00005 62 2S -0.00045 -0.00007 0.00070 -0.00057 -0.00010 63 2PX -0.00002 0.00069 0.00165 -0.00104 -0.00031 64 2PY 0.00020 0.00005 0.00068 -0.00005 0.00018 65 2PZ 0.00029 -0.00072 -0.00008 0.00067 0.00006 66 3S -0.00099 -0.00028 0.00137 -0.00122 -0.00009 67 3PX 0.00011 0.00058 0.00127 -0.00070 -0.00013 68 3PY -0.00005 -0.00009 0.00081 -0.00008 0.00015 69 3PZ 0.00045 -0.00067 0.00011 0.00074 0.00015 70 4XX 0.00002 -0.00002 -0.00016 0.00009 0.00005 71 4YY 0.00000 0.00004 0.00006 -0.00003 -0.00002 72 4ZZ -0.00001 -0.00001 0.00002 -0.00001 -0.00003 73 4XY -0.00001 0.00005 0.00010 -0.00007 -0.00004 74 4XZ -0.00003 0.00002 -0.00006 0.00001 0.00001 75 4YZ -0.00002 -0.00003 -0.00003 0.00001 0.00001 76 6 H 1S -0.00307 -0.00248 -0.00100 -0.00207 0.00147 77 2S -0.00356 -0.00190 0.00231 -0.00315 0.00152 78 7 H 1S 0.00796 -0.00240 -0.00180 -0.00166 0.00211 79 2S 0.00727 -0.00180 0.00147 -0.00169 0.00322 80 8 H 1S -0.00148 0.00527 -0.00062 0.00490 -0.00476 81 2S -0.00325 0.00872 0.00129 0.00373 -0.00373 82 9 H 1S -0.00953 0.01842 -0.00014 0.00124 -0.00169 83 2S -0.00825 0.01893 -0.00030 0.00107 -0.00168 84 10 H 1S 0.00493 -0.00244 0.00658 0.00190 0.00054 85 2S 0.00656 -0.00199 0.00512 0.00308 0.00182 86 11 H 1S -0.00199 0.00631 -0.00030 -0.00567 -0.00234 87 2S -0.00253 0.00965 -0.00170 -0.00356 -0.00203 88 12 H 1S 0.00036 0.00069 -0.00054 0.00015 -0.00049 89 2S -0.00039 0.00282 -0.00051 -0.00055 -0.00086 90 13 H 1S 0.00103 0.00012 0.00050 0.00052 -0.00015 91 2S 0.00183 0.00009 0.00104 0.00082 0.00019 92 14 H 1S -0.00029 0.00012 0.00003 -0.00028 -0.00016 93 2S 0.00010 0.00018 0.00054 0.00006 -0.00004 94 15 H 1S 0.00002 -0.00039 0.00023 0.00012 -0.00007 95 2S 0.00009 0.00020 -0.00004 -0.00010 -0.00021 96 16 H 1S -0.00008 -0.00026 -0.00072 0.00038 0.00030 97 2S 0.00036 -0.00016 -0.00133 0.00086 0.00042 98 17 C 1S -0.00563 0.00167 -0.00249 -0.00089 -0.00331 99 2S 0.00988 -0.00365 0.00468 0.00162 0.00606 100 2PX -0.00525 0.00129 0.00818 0.00093 -0.00256 101 2PY -0.00262 0.00328 -0.00636 -0.00278 -0.00758 102 2PZ -0.00766 0.00891 -0.00281 0.00164 0.00544 103 3S 0.01300 -0.00655 0.00574 0.00188 0.00755 104 3PX -0.00278 0.00087 0.00392 0.00069 -0.00144 105 3PY -0.00236 0.00229 -0.00341 -0.00151 -0.00399 106 3PZ -0.00406 0.00383 -0.00164 0.00076 0.00249 107 4XX -0.00001 -0.00028 0.00028 -0.00022 -0.00040 108 4YY 0.00021 -0.00059 -0.00036 0.00002 -0.00015 109 4ZZ -0.00057 0.00113 -0.00008 0.00017 0.00034 110 4XY -0.00035 -0.00003 0.00076 -0.00013 0.00010 111 4XZ 0.00002 0.00017 -0.00020 0.00000 0.00009 112 4YZ -0.00023 0.00045 0.00011 0.00012 0.00017 113 18 H 1S -0.00216 0.00651 0.00007 0.00184 0.00565 114 2S -0.00512 0.00960 -0.00086 0.00143 0.00329 115 19 H 1S 0.00134 -0.00265 0.00659 -0.00036 -0.00188 116 2S -0.00167 -0.00220 0.00519 -0.00149 -0.00298 117 20 H 1S 0.00645 -0.00294 -0.00501 -0.00098 -0.00140 118 2S 0.00360 -0.00251 -0.00625 -0.00058 -0.00286 31 32 33 34 35 31 3 C 1S 2.05163 32 2S -0.05460 0.30629 33 2PX -0.00076 0.00117 0.38726 34 2PY 0.00143 0.00290 0.00188 0.39292 35 2PZ -0.00089 -0.00277 0.00112 0.00754 0.39601 36 3S -0.18815 0.28785 0.01570 0.00288 0.00085 37 3PX -0.00150 0.00283 0.16981 0.00646 -0.00084 38 3PY -0.00038 -0.00039 0.00061 0.17217 0.00170 39 3PZ 0.00044 -0.00037 -0.00254 0.00034 0.17254 40 4XX -0.01491 -0.00653 0.00428 0.01209 -0.00945 41 4YY -0.01702 -0.00221 -0.00571 -0.01896 -0.01131 42 4ZZ -0.01754 -0.00116 0.00045 0.00073 0.02516 43 4XY -0.00045 0.00091 0.01054 -0.00715 -0.00053 44 4XZ -0.00018 0.00047 -0.00848 -0.00042 0.00003 45 4YZ -0.00084 0.00186 -0.00055 -0.01030 -0.00308 46 4 C 1S 0.01086 -0.02005 0.04851 -0.03792 0.02130 47 2S -0.01981 0.03180 -0.09756 0.07629 -0.04302 48 2PX -0.04957 0.10215 -0.17840 0.14497 -0.08130 49 2PY 0.03596 -0.07447 0.14207 -0.09210 0.05468 50 2PZ -0.02086 0.04271 -0.07989 0.05767 -0.02325 51 3S 0.00199 0.01231 -0.10151 0.09621 -0.05419 52 3PX -0.00974 0.02956 -0.07973 0.07072 -0.03994 53 3PY 0.00933 -0.02588 0.06756 -0.04863 0.03414 54 3PZ -0.00600 0.01544 -0.03653 0.03800 -0.00817 55 4XX -0.00348 0.00610 0.00383 0.00739 -0.00409 56 4YY -0.00031 -0.00055 -0.00124 -0.01039 -0.00213 57 4ZZ 0.00153 -0.00379 0.00348 -0.00222 0.00919 58 4XY 0.00452 -0.00841 0.00794 -0.00068 0.00461 59 4XZ -0.00251 0.00461 -0.00465 0.00467 0.00542 60 4YZ 0.00161 -0.00285 0.00367 -0.00138 -0.00402 61 5 C 1S -0.00319 0.00588 -0.01208 -0.00112 0.00122 62 2S 0.00577 -0.01219 0.02748 0.00172 -0.00205 63 2PX 0.01252 -0.02816 0.04543 -0.01409 0.00550 64 2PY -0.00439 0.00627 -0.00334 -0.00998 -0.00707 65 2PZ 0.00206 -0.00191 -0.00281 -0.00708 -0.01538 66 3S 0.01078 -0.01892 0.05941 0.01793 -0.01560 67 3PX 0.00809 -0.01695 0.03292 -0.01758 0.00729 68 3PY -0.00349 0.00527 0.00552 -0.00603 -0.01388 69 3PZ 0.00172 -0.00197 -0.00729 -0.01326 -0.01749 70 4XX -0.00180 0.00320 -0.00885 0.00386 -0.00180 71 4YY 0.00034 -0.00083 0.00299 -0.00195 0.00091 72 4ZZ 0.00043 -0.00104 0.00291 -0.00115 0.00070 73 4XY 0.00114 -0.00254 0.00495 -0.00109 0.00112 74 4XZ -0.00059 0.00136 -0.00230 0.00118 0.00043 75 4YZ -0.00009 0.00011 -0.00074 0.00117 -0.00077 76 6 H 1S -0.00921 0.01808 0.03326 0.00112 -0.00768 77 2S -0.01254 0.02561 0.06591 -0.00627 -0.00843 78 7 H 1S 0.00468 -0.00869 -0.01421 0.00964 0.00758 79 2S 0.00189 -0.00505 -0.01458 -0.00755 0.00192 80 8 H 1S 0.00469 -0.00760 -0.01661 -0.00174 -0.00440 81 2S 0.00353 -0.00709 -0.01733 -0.00735 0.01441 82 9 H 1S 0.00879 -0.02117 -0.02099 -0.00693 0.02469 83 2S 0.01267 -0.02719 -0.04149 -0.01655 0.06587 84 10 H 1S -0.05219 0.09947 -0.03697 -0.24903 -0.08726 85 2S -0.00484 0.01830 -0.03682 -0.22962 -0.08235 86 11 H 1S -0.05213 0.09884 0.00345 0.00059 0.26506 87 2S -0.00427 0.01705 0.00064 0.00248 0.24605 88 12 H 1S 0.00809 -0.02021 0.01785 -0.01118 0.02664 89 2S 0.01104 -0.02393 0.03267 -0.02133 0.06677 90 13 H 1S 0.00777 -0.01994 0.01740 -0.03011 -0.00280 91 2S 0.01078 -0.02353 0.02466 -0.07229 -0.00955 92 14 H 1S 0.00461 -0.00811 0.01678 0.00241 0.00646 93 2S 0.00261 -0.00598 0.01383 -0.01721 0.00156 94 15 H 1S 0.00464 -0.00783 0.01522 -0.00659 -0.00509 95 2S 0.00301 -0.00634 0.01349 -0.00984 0.01513 96 16 H 1S -0.00944 0.01881 -0.03292 0.01313 -0.00677 97 2S -0.01140 0.02392 -0.06083 0.01166 -0.00446 98 17 C 1S -0.00323 0.00555 0.00838 0.00877 0.00244 99 2S 0.00562 -0.01320 -0.01878 -0.01962 -0.00278 100 2PX -0.00853 0.01801 0.02031 0.01737 -0.00517 101 2PY -0.00846 0.02076 0.03201 0.02480 0.00202 102 2PZ 0.00186 -0.00249 -0.00008 0.00564 -0.01307 103 3S 0.01129 -0.01749 -0.03549 -0.05168 -0.03581 104 3PX -0.00558 0.00876 0.01230 0.00829 -0.00820 105 3PY -0.00567 0.01133 0.02533 0.02733 0.00922 106 3PZ 0.00132 -0.00068 0.00189 0.01153 -0.01353 107 4XX -0.00150 0.00277 0.00456 0.00344 -0.00081 108 4YY -0.00025 0.00001 0.00110 0.00025 -0.00028 109 4ZZ 0.00052 -0.00148 -0.00305 -0.00177 0.00099 110 4XY -0.00133 0.00276 0.00724 0.00428 -0.00166 111 4XZ 0.00025 -0.00063 -0.00027 -0.00050 -0.00108 112 4YZ 0.00057 -0.00124 -0.00259 -0.00118 0.00009 113 18 H 1S 0.00483 -0.00953 -0.01511 -0.00847 -0.00385 114 2S 0.00366 -0.00872 -0.01730 -0.00726 0.01648 115 19 H 1S -0.00848 0.01739 0.02979 0.01749 -0.00522 116 2S -0.01190 0.02631 0.05284 0.03746 -0.00462 117 20 H 1S 0.00301 -0.00542 -0.00870 -0.01037 0.00443 118 2S 0.00207 -0.00514 -0.01313 -0.00960 0.00594 36 37 38 39 40 36 3S 0.30677 37 3PX 0.01259 0.07801 38 3PY 0.00398 0.00282 0.07741 39 3PZ -0.00143 -0.00181 -0.00090 0.07655 40 4XX -0.00587 0.00190 0.00542 -0.00411 0.00156 41 4YY -0.00124 -0.00252 -0.00829 -0.00445 -0.00043 42 4ZZ -0.00012 -0.00009 -0.00004 0.01068 -0.00066 43 4XY 0.00123 0.00381 -0.00303 -0.00014 -0.00019 44 4XZ 0.00036 -0.00320 -0.00024 0.00020 -0.00010 45 4YZ 0.00226 -0.00034 -0.00422 -0.00127 -0.00021 46 4 C 1S 0.00347 0.00918 -0.00958 0.00561 -0.00346 47 2S 0.00955 -0.02795 0.02659 -0.01566 0.00618 48 2PX 0.08839 -0.07231 0.05935 -0.03269 -0.00432 49 2PY -0.06842 0.07162 -0.04582 0.02709 -0.00717 50 2PZ 0.05126 -0.03774 0.03426 -0.01033 0.00433 51 3S -0.00890 -0.02766 0.03554 -0.02042 0.00721 52 3PX 0.02026 -0.03281 0.02852 -0.01567 -0.00124 53 3PY -0.02305 0.03375 -0.02402 0.01637 -0.00392 54 3PZ 0.01919 -0.01707 0.02070 -0.00426 0.00223 55 4XX 0.00773 0.00104 0.00398 -0.00220 0.00042 56 4YY -0.00101 -0.00023 -0.00455 -0.00039 -0.00046 57 4ZZ -0.00502 0.00168 -0.00186 0.00394 -0.00038 58 4XY -0.00874 0.00348 -0.00026 0.00217 0.00032 59 4XZ 0.00489 -0.00182 0.00217 0.00254 -0.00028 60 4YZ -0.00223 0.00199 -0.00054 -0.00164 0.00003 61 5 C 1S 0.00869 -0.00640 -0.00274 0.00200 -0.00208 62 2S -0.01650 0.00991 0.00360 -0.00215 0.00389 63 2PX -0.05056 0.01933 -0.00793 0.00354 0.01039 64 2PY 0.04634 -0.00346 -0.00097 -0.01343 0.00130 65 2PZ -0.03042 -0.00348 -0.01561 -0.01011 -0.00164 66 3S -0.02045 0.02209 0.01152 -0.00857 0.00525 67 3PX -0.02591 0.01283 -0.00825 0.00373 0.00436 68 3PY 0.02427 0.00083 -0.00080 -0.01104 0.00082 69 3PZ -0.01554 -0.00387 -0.01173 -0.00901 -0.00085 70 4XX 0.00466 -0.00369 0.00206 -0.00098 0.00018 71 4YY -0.00098 0.00159 -0.00058 0.00092 -0.00024 72 4ZZ -0.00288 0.00115 -0.00138 0.00007 -0.00016 73 4XY -0.00435 0.00254 -0.00081 0.00085 0.00031 74 4XZ 0.00259 -0.00114 0.00092 0.00014 -0.00024 75 4YZ -0.00085 -0.00031 0.00062 0.00001 0.00005 76 6 H 1S 0.04996 0.01782 0.00565 -0.00759 -0.00216 77 2S 0.05800 0.03236 0.00178 -0.00797 -0.00238 78 7 H 1S -0.02231 -0.00429 0.00927 0.00850 -0.00034 79 2S -0.01453 -0.00546 0.00137 0.00573 -0.00143 80 8 H 1S -0.03280 -0.01028 -0.01035 -0.00415 -0.00057 81 2S -0.03070 -0.01252 -0.01219 0.00336 -0.00208 82 9 H 1S -0.04601 -0.02564 -0.00862 0.00823 -0.00197 83 2S -0.04961 -0.03021 -0.01259 0.02453 -0.00483 84 10 H 1S 0.09397 -0.01849 -0.10905 -0.03463 -0.00855 85 2S 0.01245 -0.01872 -0.09985 -0.03112 -0.00693 86 11 H 1S 0.09565 0.00067 -0.00233 0.11499 -0.00904 87 2S 0.00914 -0.00261 -0.00291 0.10542 -0.00758 88 12 H 1S -0.03596 0.01473 -0.01443 0.01264 -0.00155 89 2S -0.03648 0.01604 -0.01763 0.02859 -0.00355 90 13 H 1S -0.02520 0.01811 -0.01701 0.00314 -0.00193 91 2S -0.02636 0.01584 -0.03304 0.00032 -0.00353 92 14 H 1S -0.02480 0.00886 0.00313 0.00961 -0.00017 93 2S -0.01928 0.00826 -0.00637 0.00734 -0.00158 94 15 H 1S -0.02910 0.00460 -0.01075 -0.00475 -0.00025 95 2S -0.02503 0.00468 -0.01271 0.00458 -0.00162 96 16 H 1S 0.04897 -0.01551 0.01192 -0.00711 -0.00278 97 2S 0.05019 -0.02751 0.01007 -0.00505 -0.00346 98 17 C 1S 0.01206 0.00594 0.00588 0.00085 -0.00018 99 2S -0.01830 -0.01082 -0.00899 -0.00030 -0.00007 100 2PX 0.05461 0.02457 0.01181 -0.01404 -0.00019 101 2PY 0.02879 0.02564 0.00735 -0.00527 -0.00025 102 2PZ -0.02749 -0.00487 0.01081 -0.01581 -0.00030 103 3S -0.02074 -0.01726 -0.02057 -0.01294 -0.00044 104 3PX 0.02386 0.01219 0.00478 -0.00922 0.00018 105 3PY 0.01373 0.01492 0.00991 0.00061 0.00100 106 3PZ -0.01103 -0.00106 0.00913 -0.01080 0.00039 107 4XX 0.00506 0.00313 0.00132 -0.00060 0.00002 108 4YY -0.00048 0.00003 -0.00022 0.00054 0.00036 109 4ZZ -0.00359 -0.00203 -0.00042 -0.00024 -0.00026 110 4XY 0.00383 0.00340 0.00214 -0.00104 0.00011 111 4XZ -0.00212 -0.00076 -0.00038 -0.00019 -0.00001 112 4YZ -0.00212 -0.00191 -0.00051 0.00014 -0.00007 113 18 H 1S -0.02938 -0.01179 0.00125 -0.00841 -0.00096 114 2S -0.02877 -0.01360 0.00003 0.00065 -0.00194 115 19 H 1S 0.04569 0.02532 0.00783 -0.00794 0.00023 116 2S 0.05492 0.03545 0.01703 -0.00751 0.00059 117 20 H 1S -0.01421 -0.00467 -0.00978 0.00683 0.00020 118 2S -0.01173 -0.00485 -0.00936 0.00699 0.00017 41 42 43 44 45 41 4YY 0.00187 42 4ZZ -0.00072 0.00212 43 4XY 0.00022 -0.00001 0.00077 44 4XZ 0.00013 -0.00003 -0.00021 0.00052 45 4YZ 0.00060 -0.00036 0.00017 -0.00002 0.00041 46 4 C 1S -0.00036 0.00150 0.00439 -0.00247 0.00160 47 2S -0.00044 -0.00372 -0.00824 0.00451 -0.00283 48 2PX 0.00151 -0.00341 -0.00775 0.00468 -0.00329 49 2PY 0.01018 0.00201 0.00111 -0.00455 0.00116 50 2PZ 0.00217 -0.00910 -0.00422 -0.00550 0.00404 51 3S -0.00104 -0.00483 -0.00925 0.00506 -0.00313 52 3PX 0.00051 -0.00180 -0.00351 0.00199 -0.00173 53 3PY 0.00460 0.00174 0.00091 -0.00226 0.00054 54 3PZ 0.00005 -0.00360 -0.00247 -0.00262 0.00138 55 4XX -0.00056 -0.00033 0.00022 -0.00026 0.00002 56 4YY 0.00115 -0.00046 -0.00004 -0.00022 0.00043 57 4ZZ -0.00040 0.00109 0.00014 0.00034 -0.00037 58 4XY -0.00018 0.00019 0.00017 -0.00022 -0.00005 59 4XZ -0.00021 0.00034 -0.00022 0.00014 -0.00012 60 4YZ 0.00045 -0.00040 -0.00003 -0.00017 0.00009 61 5 C 1S 0.00080 0.00040 -0.00045 0.00057 -0.00013 62 2S -0.00188 -0.00103 0.00092 -0.00116 0.00031 63 2PX -0.00451 -0.00264 0.00116 -0.00204 0.00123 64 2PY -0.00116 -0.00080 -0.00063 -0.00022 0.00087 65 2PZ 0.00140 0.00049 -0.00013 -0.00043 -0.00055 66 3S -0.00310 -0.00193 0.00233 -0.00240 0.00015 67 3PX -0.00186 -0.00090 0.00149 -0.00143 0.00085 68 3PY -0.00037 -0.00105 0.00022 -0.00041 0.00060 69 3PZ 0.00166 -0.00053 -0.00016 0.00006 0.00005 70 4XX -0.00010 -0.00021 -0.00037 0.00020 -0.00001 71 4YY 0.00032 -0.00001 0.00008 -0.00011 0.00006 72 4ZZ -0.00006 0.00030 0.00013 0.00004 -0.00013 73 4XY 0.00003 -0.00009 0.00002 -0.00017 0.00002 74 4XZ 0.00014 -0.00006 -0.00007 -0.00009 0.00007 75 4YZ 0.00004 -0.00012 -0.00001 -0.00005 0.00002 76 6 H 1S 0.00020 0.00012 0.00233 -0.00071 0.00023 77 2S 0.00009 0.00016 0.00335 -0.00146 0.00039 78 7 H 1S 0.00086 -0.00013 -0.00051 0.00034 -0.00027 79 2S 0.00233 -0.00054 0.00063 0.00052 0.00019 80 8 H 1S 0.00037 0.00090 -0.00055 0.00028 -0.00076 81 2S -0.00004 0.00303 -0.00020 -0.00053 -0.00098 82 9 H 1S -0.00175 0.00679 0.00022 -0.00574 -0.00227 83 2S -0.00205 0.00974 -0.00081 -0.00385 -0.00227 84 10 H 1S 0.01554 -0.00631 0.00425 0.00120 0.00795 85 2S 0.01606 -0.00670 0.00394 0.00102 0.00707 86 11 H 1S -0.00825 0.01794 0.00014 0.00007 -0.00183 87 2S -0.00812 0.01814 -0.00023 -0.00018 -0.00292 88 12 H 1S -0.00211 0.00656 -0.00031 0.00509 -0.00398 89 2S -0.00332 0.00938 0.00126 0.00334 -0.00353 90 13 H 1S 0.00834 -0.00326 -0.00336 -0.00202 0.00118 91 2S 0.00972 -0.00349 -0.00076 -0.00256 0.00274 92 14 H 1S 0.00096 -0.00013 0.00073 -0.00051 -0.00008 93 2S 0.00304 -0.00065 0.00065 -0.00064 0.00054 94 15 H 1S -0.00003 0.00093 0.00061 -0.00035 -0.00063 95 2S -0.00048 0.00290 0.00060 0.00036 -0.00110 96 16 H 1S 0.00066 0.00020 -0.00098 0.00094 -0.00006 97 2S 0.00117 0.00031 -0.00172 0.00161 0.00000 98 17 C 1S -0.00165 0.00057 -0.00115 -0.00063 -0.00033 99 2S 0.00295 -0.00145 0.00234 0.00134 0.00071 100 2PX -0.00336 0.00138 -0.00346 -0.00112 -0.00076 101 2PY -0.00609 0.00344 -0.00642 -0.00272 -0.00044 102 2PZ -0.00110 0.00090 -0.00156 -0.00044 0.00094 103 3S 0.00633 -0.00464 0.00299 0.00240 0.00222 104 3PX -0.00167 0.00054 -0.00151 -0.00053 -0.00047 105 3PY -0.00474 0.00240 -0.00289 -0.00180 -0.00076 106 3PZ -0.00074 -0.00011 -0.00102 -0.00039 0.00032 107 4XX -0.00029 0.00003 -0.00017 -0.00013 -0.00010 108 4YY 0.00000 -0.00023 0.00014 0.00007 0.00001 109 4ZZ 0.00002 0.00034 -0.00009 -0.00010 0.00002 110 4XY -0.00020 -0.00008 0.00025 -0.00017 -0.00013 111 4XZ 0.00012 -0.00005 0.00013 -0.00003 0.00001 112 4YZ 0.00016 0.00006 0.00014 -0.00007 -0.00003 113 18 H 1S 0.00046 0.00100 -0.00028 -0.00012 0.00073 114 2S -0.00056 0.00322 -0.00075 -0.00090 0.00008 115 19 H 1S -0.00230 0.00034 -0.00160 -0.00086 -0.00066 116 2S -0.00358 0.00046 -0.00155 -0.00154 -0.00109 117 20 H 1S 0.00040 -0.00011 -0.00075 0.00021 0.00049 118 2S 0.00023 0.00009 -0.00185 0.00043 0.00037 46 47 48 49 50 46 4 C 1S 2.05075 47 2S -0.05364 0.30554 48 2PX -0.00194 -0.00076 0.38138 49 2PY -0.00221 -0.00139 -0.00026 0.39563 50 2PZ 0.00153 0.00104 0.00059 0.00739 0.39911 51 3S -0.18175 0.27481 0.03483 0.00133 -0.00374 52 3PX -0.00166 0.00095 0.16324 -0.00275 0.00147 53 3PY -0.00009 0.00170 -0.00918 0.17895 0.00175 54 3PZ -0.00003 -0.00090 0.00792 0.00178 0.17578 55 4XX -0.01476 -0.00686 -0.00330 -0.01312 0.00892 56 4YY -0.01714 -0.00204 0.00351 0.01824 0.01204 57 4ZZ -0.01768 -0.00078 -0.00016 0.00068 -0.02492 58 4XY -0.00022 0.00061 -0.01190 0.00473 0.00018 59 4XZ -0.00004 -0.00001 0.00823 0.00014 0.00073 60 4YZ -0.00078 0.00176 0.00018 0.01157 0.00444 61 5 C 1S 0.01079 -0.01993 0.05704 0.02711 -0.02108 62 2S -0.01983 0.03284 -0.11353 -0.05479 0.04224 63 2PX -0.05678 0.11885 -0.23845 -0.11007 0.08667 64 2PY -0.02282 0.04919 -0.10611 -0.03795 0.03550 65 2PZ 0.01845 -0.03936 0.08449 0.03608 -0.02142 66 3S 0.00368 0.00959 -0.13354 -0.07032 0.05389 67 3PX -0.01348 0.03811 -0.12304 -0.04861 0.04024 68 3PY -0.00546 0.01635 -0.05380 -0.02321 0.02120 69 3PZ 0.00440 -0.01310 0.04242 0.02191 -0.01134 70 4XX -0.00452 0.00791 0.00052 -0.00688 0.00536 71 4YY 0.00089 -0.00271 0.00305 0.00946 0.00097 72 4ZZ 0.00132 -0.00341 0.00373 0.00141 -0.00943 73 4XY -0.00330 0.00607 -0.00715 0.00547 0.00320 74 4XZ 0.00262 -0.00484 0.00555 0.00310 0.00633 75 4YZ 0.00108 -0.00188 0.00301 0.00006 0.00312 76 6 H 1S 0.00347 -0.00705 -0.01479 0.00839 -0.00551 77 2S 0.00625 -0.01215 -0.03440 0.02049 -0.00895 78 7 H 1S -0.00158 0.00252 0.00560 -0.00402 0.00028 79 2S -0.00027 -0.00026 0.00202 0.00397 -0.00044 80 8 H 1S -0.00048 0.00017 0.00379 -0.00288 0.00548 81 2S 0.00168 -0.00383 -0.00365 0.00201 0.00146 82 9 H 1S 0.00505 -0.00879 -0.01642 0.00742 0.00607 83 2S 0.00342 -0.00714 -0.01605 0.00805 -0.01575 84 10 H 1S 0.00815 -0.02001 -0.01521 0.03039 0.00157 85 2S 0.01077 -0.02309 -0.02731 0.07016 0.00682 86 11 H 1S 0.00821 -0.02020 -0.01844 0.01001 -0.02691 87 2S 0.01098 -0.02304 -0.03534 0.02024 -0.06479 88 12 H 1S -0.05233 0.09995 0.00270 0.00808 -0.26613 89 2S -0.00636 0.02121 -0.00025 0.00363 -0.24374 90 13 H 1S -0.05263 0.10040 0.02350 0.24796 0.09722 91 2S -0.00607 0.02130 0.01887 0.22036 0.09318 92 14 H 1S 0.00708 -0.01920 0.02135 0.02850 0.00425 93 2S 0.00883 -0.02067 0.03732 0.06651 0.01057 94 15 H 1S 0.00713 -0.01915 0.01954 0.00628 -0.02918 95 2S 0.00895 -0.02068 0.03306 0.01460 -0.06717 96 16 H 1S 0.00816 -0.01936 0.03335 -0.00422 0.00035 97 2S 0.00933 -0.02029 0.06645 -0.00612 -0.00009 98 17 C 1S -0.00124 0.00225 0.00378 0.00375 0.00175 99 2S 0.00247 -0.00407 -0.00820 -0.00807 -0.00550 100 2PX -0.00587 0.01120 0.01520 0.01870 0.00749 101 2PY 0.00033 -0.00109 0.00358 -0.01517 0.00135 102 2PZ -0.00143 0.00346 0.00548 0.00194 0.00273 103 3S 0.00267 -0.00471 -0.01365 -0.01399 0.00404 104 3PX -0.00270 0.00541 0.00776 0.00516 -0.00392 105 3PY 0.00210 -0.00261 -0.00759 -0.02284 -0.00115 106 3PZ -0.00171 0.00314 0.01014 0.00334 0.00598 107 4XX -0.00033 0.00045 0.00082 0.00109 0.00047 108 4YY 0.00011 -0.00017 -0.00044 -0.00129 -0.00059 109 4ZZ -0.00002 -0.00002 -0.00019 0.00029 -0.00017 110 4XY -0.00002 -0.00016 -0.00113 0.00170 0.00031 111 4XZ 0.00019 -0.00034 -0.00055 -0.00042 -0.00018 112 4YZ -0.00002 0.00005 0.00013 0.00056 0.00048 113 18 H 1S 0.00038 0.00007 -0.00009 -0.00033 -0.00046 114 2S 0.00060 -0.00079 -0.00219 0.00454 -0.00161 115 19 H 1S -0.00196 0.00342 0.00335 0.00803 0.00294 116 2S -0.00210 0.00293 0.00426 0.01572 0.00803 117 20 H 1S 0.00265 -0.00496 -0.00344 -0.01374 -0.00394 118 2S -0.00146 0.00107 0.01343 0.00213 -0.00721 51 52 53 54 55 51 3S 0.26971 52 3PX 0.01648 0.07265 53 3PY -0.00100 -0.00551 0.08278 54 3PZ -0.00052 0.00385 -0.00053 0.07901 55 4XX -0.00632 -0.00134 -0.00595 0.00404 0.00156 56 4YY -0.00062 0.00135 0.00823 0.00500 -0.00045 57 4ZZ 0.00081 -0.00010 0.00051 -0.01089 -0.00064 58 4XY -0.00009 -0.00449 0.00240 -0.00005 -0.00012 59 4XZ 0.00060 0.00314 -0.00001 0.00065 -0.00004 60 4YZ 0.00197 0.00003 0.00502 0.00195 -0.00024 61 5 C 1S 0.00377 0.01347 0.00748 -0.00551 -0.00503 62 2S 0.00457 -0.03606 -0.01870 0.01383 0.00876 63 2PX 0.09564 -0.10036 -0.04260 0.03257 -0.00044 64 2PY 0.03255 -0.05469 -0.02090 0.01545 0.00742 65 2PZ -0.02785 0.04292 0.01579 -0.01325 -0.00579 66 3S -0.01915 -0.04357 -0.02576 0.01889 0.01051 67 3PX 0.02622 -0.05186 -0.01812 0.01454 0.00007 68 3PY 0.00798 -0.02722 -0.01211 0.00891 0.00409 69 3PZ -0.00745 0.02109 0.00942 -0.00715 -0.00317 70 4XX 0.00722 -0.00027 -0.00336 0.00256 0.00038 71 4YY -0.00238 0.00142 0.00440 0.00051 -0.00024 72 4ZZ -0.00280 0.00207 0.00072 -0.00439 -0.00043 73 4XY 0.00549 -0.00288 0.00285 0.00117 -0.00053 74 4XZ -0.00437 0.00231 0.00119 0.00299 0.00031 75 4YZ -0.00138 0.00159 0.00010 0.00141 -0.00006 76 6 H 1S -0.02327 -0.00941 0.00860 -0.00684 0.00110 77 2S -0.02999 -0.01903 0.01518 -0.00866 0.00147 78 7 H 1S 0.00832 0.00544 -0.00089 0.00054 -0.00021 79 2S 0.00181 0.00199 0.00379 -0.00165 -0.00045 80 8 H 1S 0.00371 0.00806 -0.00198 0.00414 0.00008 81 2S -0.00647 0.00306 0.00218 0.00300 -0.00012 82 9 H 1S -0.03041 -0.00532 0.00987 0.00952 -0.00018 83 2S -0.02693 -0.00528 0.01039 -0.00017 -0.00162 84 10 H 1S -0.03689 -0.01535 0.01860 -0.00976 -0.00257 85 2S -0.03388 -0.01572 0.03424 -0.00697 -0.00456 86 11 H 1S -0.03605 -0.01627 0.01430 -0.01092 -0.00113 87 2S -0.03469 -0.01874 0.01692 -0.02548 -0.00318 88 12 H 1S 0.09527 0.00090 0.00596 -0.11747 -0.00902 89 2S 0.01980 -0.00034 0.00436 -0.10668 -0.00717 90 13 H 1S 0.09491 0.00946 0.11203 0.04115 -0.00893 91 2S 0.01939 0.00767 0.09897 0.03851 -0.00701 92 14 H 1S -0.02030 0.01731 0.01693 0.00139 -0.00051 93 2S -0.01713 0.01986 0.03267 0.00441 -0.00314 94 15 H 1S -0.02082 0.01736 0.00489 -0.01695 -0.00140 95 2S -0.01733 0.01899 0.00788 -0.03213 -0.00390 96 16 H 1S -0.02577 0.01307 -0.00500 0.00228 0.00788 97 2S -0.01915 0.02461 -0.00713 0.00299 0.00511 98 17 C 1S 0.00430 -0.00023 0.00250 0.00275 -0.00007 99 2S -0.01020 -0.00119 -0.00460 -0.00638 -0.00019 100 2PX 0.02955 -0.00699 0.01517 0.01232 -0.00053 101 2PY 0.00283 0.00760 -0.00979 0.01113 0.00180 102 2PZ 0.00156 -0.00459 -0.00583 0.00817 0.00001 103 3S -0.00943 -0.00370 -0.00788 -0.00511 -0.00022 104 3PX 0.01421 -0.00269 0.00530 0.00267 -0.00022 105 3PY -0.00144 -0.00032 -0.01168 0.00544 0.00179 106 3PZ 0.00336 0.00107 -0.00215 0.00639 0.00015 107 4XX 0.00107 0.00032 0.00084 0.00049 0.00013 108 4YY 0.00014 0.00014 -0.00091 -0.00064 0.00003 109 4ZZ -0.00086 -0.00045 0.00004 0.00044 -0.00009 110 4XY -0.00001 -0.00117 0.00133 0.00019 0.00020 111 4XZ -0.00115 0.00019 -0.00035 -0.00029 0.00004 112 4YZ -0.00065 -0.00009 0.00049 0.00013 -0.00008 113 18 H 1S -0.00530 -0.00382 -0.00392 0.00350 -0.00033 114 2S -0.00793 -0.00446 0.00041 0.00412 -0.00062 115 19 H 1S 0.01312 -0.00332 0.00848 0.00536 0.00053 116 2S 0.01215 -0.00304 0.01195 0.00793 0.00118 117 20 H 1S -0.01060 0.00910 -0.01051 -0.00361 0.00038 118 2S 0.00072 0.01422 -0.00365 -0.00370 -0.00083 56 57 58 59 60 56 4YY 0.00181 57 4ZZ -0.00069 0.00204 58 4XY 0.00012 0.00002 0.00077 59 4XZ 0.00010 -0.00006 -0.00024 0.00052 60 4YZ 0.00069 -0.00041 0.00013 -0.00001 0.00051 61 5 C 1S 0.00118 0.00153 -0.00336 0.00270 0.00106 62 2S -0.00307 -0.00360 0.00622 -0.00501 -0.00187 63 2PX -0.00352 -0.00346 0.00802 -0.00616 -0.00227 64 2PY -0.00846 -0.00134 -0.00554 -0.00325 0.00005 65 2PZ -0.00065 0.00857 -0.00331 -0.00652 -0.00279 66 3S -0.00419 -0.00473 0.00680 -0.00561 -0.00198 67 3PX -0.00154 -0.00166 0.00406 -0.00312 -0.00110 68 3PY -0.00404 -0.00118 -0.00259 -0.00182 0.00001 69 3PZ 0.00028 0.00390 -0.00174 -0.00319 -0.00102 70 4XX -0.00030 -0.00045 -0.00039 0.00022 0.00000 71 4YY 0.00084 -0.00034 0.00034 0.00036 0.00037 72 4ZZ -0.00034 0.00103 -0.00012 -0.00042 -0.00030 73 4XY 0.00045 -0.00010 0.00055 -0.00017 0.00019 74 4XZ 0.00036 -0.00051 -0.00017 0.00024 0.00017 75 4YZ 0.00037 -0.00030 0.00020 0.00014 0.00004 76 6 H 1S -0.00032 -0.00026 0.00025 -0.00034 0.00032 77 2S -0.00018 -0.00021 0.00086 -0.00085 0.00065 78 7 H 1S -0.00030 0.00014 -0.00002 0.00035 -0.00019 79 2S 0.00046 -0.00001 -0.00022 0.00009 0.00008 80 8 H 1S 0.00012 -0.00040 -0.00022 -0.00020 -0.00002 81 2S 0.00009 0.00025 0.00001 -0.00006 -0.00021 82 9 H 1S 0.00011 0.00081 0.00065 -0.00041 -0.00040 83 2S -0.00055 0.00300 0.00066 0.00022 -0.00113 84 10 H 1S 0.00846 -0.00290 -0.00405 -0.00178 0.00120 85 2S 0.01000 -0.00295 -0.00140 -0.00236 0.00276 86 11 H 1S -0.00246 0.00658 0.00003 0.00506 -0.00404 87 2S -0.00353 0.00924 0.00179 0.00328 -0.00374 88 12 H 1S -0.00819 0.01773 0.00020 -0.00047 -0.00255 89 2S -0.00810 0.01735 0.00013 -0.00043 -0.00356 90 13 H 1S 0.01514 -0.00584 0.00266 0.00077 0.00903 91 2S 0.01524 -0.00641 0.00238 0.00061 0.00794 92 14 H 1S 0.00610 -0.00304 0.00604 0.00221 0.00105 93 2S 0.00824 -0.00305 0.00430 0.00280 0.00246 94 15 H 1S -0.00221 0.00627 0.00008 -0.00592 -0.00284 95 2S -0.00265 0.00869 -0.00101 -0.00409 -0.00275 96 16 H 1S -0.00267 -0.00255 -0.00383 0.00180 0.00068 97 2S -0.00170 -0.00191 -0.00537 0.00306 0.00060 98 17 C 1S -0.00010 -0.00006 -0.00015 0.00011 0.00011 99 2S 0.00028 0.00015 0.00023 -0.00024 -0.00026 100 2PX 0.00029 -0.00021 -0.00111 0.00010 0.00080 101 2PY -0.00218 0.00018 0.00029 0.00027 -0.00056 102 2PZ 0.00006 0.00006 -0.00033 -0.00010 0.00038 103 3S 0.00131 -0.00120 -0.00033 -0.00104 0.00010 104 3PX -0.00026 0.00031 -0.00061 -0.00014 0.00023 105 3PY -0.00244 0.00039 0.00042 0.00009 -0.00085 106 3PZ 0.00022 -0.00038 -0.00023 0.00005 0.00042 107 4XX -0.00007 -0.00006 0.00000 0.00002 0.00005 108 4YY -0.00006 0.00002 0.00003 0.00000 -0.00004 109 4ZZ 0.00004 0.00008 -0.00002 -0.00001 -0.00001 110 4XY -0.00007 -0.00008 0.00002 -0.00005 0.00009 111 4XZ 0.00000 -0.00002 0.00003 -0.00003 0.00000 112 4YZ 0.00010 -0.00001 -0.00002 -0.00001 0.00001 113 18 H 1S 0.00027 0.00029 -0.00017 -0.00014 0.00008 114 2S 0.00017 0.00082 -0.00003 0.00013 -0.00012 115 19 H 1S -0.00037 -0.00029 -0.00029 -0.00001 0.00038 116 2S -0.00049 -0.00070 0.00001 0.00016 0.00070 117 20 H 1S -0.00047 0.00018 0.00065 0.00014 -0.00061 118 2S 0.00041 0.00055 0.00033 0.00051 -0.00018 61 62 63 64 65 61 5 C 1S 2.05069 62 2S -0.05333 0.30025 63 2PX 0.00080 0.00034 0.38913 64 2PY 0.00054 0.00041 -0.00684 0.39726 65 2PZ -0.00034 -0.00043 0.00493 0.00227 0.39855 66 3S -0.17935 0.28017 0.02727 0.00353 -0.00354 67 3PX -0.00066 -0.00158 0.18332 -0.00370 0.00256 68 3PY -0.00014 0.00067 0.00229 0.18551 0.00186 69 3PZ 0.00012 -0.00034 -0.00109 0.00183 0.18659 70 4XX -0.01689 -0.00356 0.00079 0.01411 -0.00972 71 4YY -0.01822 -0.00065 -0.00598 -0.01544 -0.01201 72 4ZZ -0.01837 -0.00036 -0.00102 -0.00138 0.02392 73 4XY 0.00094 -0.00212 0.01508 -0.00950 0.00090 74 4XZ -0.00075 0.00166 -0.01021 0.00093 -0.00386 75 4YZ -0.00035 0.00072 0.00101 -0.01274 -0.00306 76 6 H 1S -0.00157 0.00308 0.00678 0.00172 -0.00101 77 2S -0.00292 0.00626 0.01642 0.00250 -0.00218 78 7 H 1S 0.00031 -0.00109 -0.00193 -0.00063 0.00022 79 2S 0.00102 -0.00224 -0.00400 0.00134 0.00223 80 8 H 1S 0.00008 -0.00038 -0.00049 0.00039 -0.00057 81 2S 0.00042 -0.00072 -0.00052 -0.00018 -0.00334 82 9 H 1S -0.00053 0.00071 0.00499 0.00085 -0.00527 83 2S 0.00130 -0.00303 -0.00086 -0.00203 -0.00139 84 10 H 1S 0.00511 -0.01055 -0.01635 0.00475 0.00657 85 2S 0.00333 -0.00828 -0.01558 -0.01520 0.00336 86 11 H 1S 0.00409 -0.00797 -0.01361 -0.00293 -0.00626 87 2S 0.00215 -0.00553 -0.00966 -0.00736 0.01100 88 12 H 1S 0.00848 -0.01992 -0.01805 -0.00807 0.02658 89 2S 0.01066 -0.02203 -0.03775 -0.01429 0.05607 90 13 H 1S 0.00857 -0.02038 -0.01987 -0.02642 -0.00146 91 2S 0.01068 -0.02234 -0.04069 -0.05278 -0.00605 92 14 H 1S -0.05284 0.10126 -0.03002 -0.24365 -0.09669 93 2S -0.00757 0.02474 -0.02640 -0.21491 -0.08586 94 15 H 1S -0.05279 0.10118 -0.00762 -0.00938 0.26362 95 2S -0.00754 0.02472 -0.00651 -0.00762 0.23282 96 16 H 1S -0.05294 0.10216 -0.19755 0.15323 -0.08722 97 2S -0.00805 0.02549 -0.17679 0.13528 -0.07704 98 17 C 1S 0.00019 -0.00028 -0.00163 -0.00203 -0.00033 99 2S -0.00042 0.00050 0.00323 0.00385 0.00066 100 2PX 0.00148 -0.00219 -0.00838 -0.00688 0.00098 101 2PY -0.00186 0.00449 0.00525 0.00069 -0.00338 102 2PZ 0.00055 0.00000 -0.00205 -0.00198 0.00041 103 3S -0.00079 0.00007 0.00867 0.01505 0.00318 104 3PX 0.00045 -0.00050 -0.00422 -0.00300 0.00388 105 3PY -0.00279 0.00606 0.01240 0.00540 -0.00491 106 3PZ 0.00052 -0.00043 -0.00487 -0.00342 0.00001 107 4XX -0.00008 0.00015 -0.00007 -0.00050 -0.00013 108 4YY -0.00010 0.00018 0.00041 0.00044 0.00006 109 4ZZ 0.00008 -0.00018 -0.00027 -0.00004 -0.00003 110 4XY -0.00026 0.00049 0.00094 -0.00011 -0.00026 111 4XZ -0.00008 0.00010 0.00037 0.00024 -0.00003 112 4YZ 0.00012 -0.00024 -0.00034 -0.00007 0.00001 113 18 H 1S 0.00054 -0.00054 -0.00124 0.00011 0.00045 114 2S 0.00099 -0.00141 -0.00228 -0.00145 -0.00125 115 19 H 1S -0.00043 0.00109 -0.00006 -0.00270 -0.00058 116 2S -0.00089 0.00239 0.00074 -0.00715 -0.00296 117 20 H 1S -0.00079 0.00119 0.00312 0.00292 -0.00053 118 2S 0.00152 -0.00308 -0.01092 -0.00787 0.00318 66 67 68 69 70 66 3S 0.28062 67 3PX 0.01383 0.08813 68 3PY 0.00474 0.00154 0.08759 69 3PZ -0.00362 -0.00082 0.00108 0.08828 70 4XX -0.00261 -0.00015 0.00645 -0.00443 0.00123 71 4YY 0.00006 -0.00266 -0.00731 -0.00551 -0.00021 72 4ZZ 0.00059 -0.00036 -0.00066 0.01113 -0.00059 73 4XY -0.00143 0.00705 -0.00436 0.00039 -0.00037 74 4XZ 0.00121 -0.00471 0.00039 -0.00178 0.00012 75 4YZ 0.00086 0.00050 -0.00586 -0.00148 -0.00034 76 6 H 1S 0.01106 0.00663 0.00333 -0.00178 -0.00068 77 2S 0.01623 0.01201 0.00444 -0.00252 -0.00134 78 7 H 1S 0.00013 -0.00105 -0.00080 -0.00097 0.00020 79 2S -0.00195 -0.00123 0.00063 0.00104 0.00005 80 8 H 1S 0.00190 -0.00001 0.00204 -0.00025 0.00022 81 2S 0.00068 0.00069 0.00140 -0.00213 0.00006 82 9 H 1S 0.00307 0.00549 0.00071 -0.00475 0.00001 83 2S -0.00504 0.00198 -0.00199 -0.00342 -0.00018 84 10 H 1S -0.02373 -0.00373 0.00538 0.01207 -0.00037 85 2S -0.01967 -0.00271 -0.00479 0.01071 -0.00159 86 11 H 1S -0.01991 -0.00427 -0.00775 -0.01031 -0.00047 87 2S -0.01589 -0.00207 -0.01009 -0.00172 -0.00175 88 12 H 1S -0.03757 -0.01423 -0.01006 0.01462 -0.00159 89 2S -0.03366 -0.01873 -0.01163 0.02575 -0.00364 90 13 H 1S -0.03767 -0.01407 -0.01698 0.00506 -0.00074 91 2S -0.03352 -0.01890 -0.02678 0.00227 -0.00266 92 14 H 1S 0.09303 -0.01415 -0.11423 -0.04515 -0.00756 93 2S 0.01873 -0.01176 -0.10082 -0.03909 -0.00634 94 15 H 1S 0.09348 -0.00378 -0.00408 0.12327 -0.00809 95 2S 0.01909 -0.00281 -0.00420 0.10848 -0.00690 96 16 H 1S 0.08573 -0.09445 0.06889 -0.03896 0.00669 97 2S 0.01155 -0.08489 0.06031 -0.03410 0.00707 98 17 C 1S -0.00159 -0.00162 -0.00136 -0.00037 -0.00005 99 2S 0.00304 0.00347 0.00213 0.00064 0.00013 100 2PX -0.01337 -0.00977 -0.00518 0.00292 -0.00032 101 2PY 0.01102 0.00011 -0.00033 -0.00713 0.00001 102 2PZ -0.00925 -0.00652 -0.00118 0.00104 -0.00005 103 3S 0.00257 0.00645 0.00846 0.00381 0.00063 104 3PX -0.00552 -0.00478 -0.00215 0.00305 -0.00027 105 3PY 0.01133 0.00485 0.00234 -0.00598 0.00019 106 3PZ -0.00467 -0.00533 -0.00176 0.00046 0.00000 107 4XX 0.00068 -0.00010 -0.00018 -0.00025 -0.00005 108 4YY 0.00040 0.00033 0.00016 0.00006 0.00002 109 4ZZ -0.00090 -0.00034 -0.00006 0.00003 0.00001 110 4XY 0.00096 0.00045 0.00018 -0.00012 -0.00010 111 4XZ 0.00056 0.00037 0.00025 -0.00009 0.00000 112 4YZ -0.00050 -0.00005 -0.00002 0.00014 0.00002 113 18 H 1S -0.00637 -0.00328 -0.00010 0.00084 0.00005 114 2S -0.00762 -0.00321 -0.00119 -0.00068 -0.00002 115 19 H 1S 0.00086 -0.00178 -0.00174 -0.00033 -0.00036 116 2S 0.00441 -0.00137 -0.00325 -0.00230 -0.00068 117 20 H 1S 0.00925 0.00404 0.00141 -0.00322 0.00025 118 2S -0.00076 -0.00436 -0.00487 -0.00026 -0.00006 71 72 73 74 75 71 4YY 0.00140 72 4ZZ -0.00054 0.00179 73 4XY 0.00028 0.00000 0.00103 74 4XZ 0.00031 -0.00036 -0.00042 0.00050 75 4YZ 0.00059 -0.00022 0.00031 0.00007 0.00048 76 6 H 1S 0.00021 0.00022 0.00051 -0.00032 -0.00011 77 2S 0.00045 0.00034 0.00116 -0.00061 -0.00018 78 7 H 1S -0.00015 -0.00005 -0.00016 0.00002 0.00000 79 2S -0.00002 0.00003 -0.00015 0.00006 -0.00010 80 8 H 1S 0.00001 -0.00021 -0.00011 0.00018 0.00001 81 2S 0.00020 -0.00021 -0.00003 0.00020 -0.00005 82 9 H 1S 0.00024 -0.00030 0.00025 0.00030 -0.00008 83 2S 0.00009 0.00041 0.00004 0.00001 -0.00033 84 10 H 1S 0.00132 -0.00037 -0.00067 0.00038 -0.00022 85 2S 0.00285 -0.00067 0.00067 0.00055 0.00049 86 11 H 1S 0.00011 0.00093 -0.00049 0.00040 -0.00077 87 2S -0.00038 0.00271 -0.00007 -0.00062 -0.00106 88 12 H 1S -0.00212 0.00669 0.00024 -0.00603 -0.00296 89 2S -0.00242 0.00836 -0.00113 -0.00469 -0.00263 90 13 H 1S 0.00656 -0.00291 0.00630 0.00207 0.00109 91 2S 0.00765 -0.00284 0.00469 0.00306 0.00219 92 14 H 1S 0.01351 -0.00487 0.00415 0.00209 0.00880 93 2S 0.01257 -0.00492 0.00481 0.00181 0.00770 94 15 H 1S -0.00747 0.01668 -0.00038 -0.00227 -0.00173 95 2S -0.00702 0.01527 0.00005 -0.00305 -0.00208 96 16 H 1S -0.00052 -0.00521 -0.01244 0.00705 -0.00426 97 2S -0.00082 -0.00503 -0.01095 0.00609 -0.00381 98 17 C 1S 0.00015 -0.00002 0.00013 0.00009 0.00009 99 2S -0.00034 0.00003 -0.00026 -0.00025 -0.00016 100 2PX 0.00068 -0.00006 0.00052 0.00041 0.00031 101 2PY -0.00030 0.00013 0.00002 -0.00004 0.00003 102 2PZ 0.00029 0.00006 0.00004 0.00019 0.00010 103 3S -0.00083 -0.00021 -0.00050 -0.00030 -0.00037 104 3PX 0.00010 0.00033 0.00014 0.00001 0.00006 105 3PY -0.00068 0.00003 -0.00004 -0.00027 -0.00012 106 3PZ 0.00034 -0.00009 0.00000 0.00028 0.00019 107 4XX 0.00005 0.00000 0.00006 0.00001 0.00002 108 4YY -0.00006 0.00001 -0.00003 -0.00003 -0.00001 109 4ZZ 0.00002 0.00000 -0.00001 0.00002 -0.00001 110 4XY 0.00005 0.00000 0.00010 -0.00002 0.00001 111 4XZ -0.00001 0.00000 -0.00001 -0.00001 -0.00001 112 4YZ 0.00002 -0.00002 -0.00001 0.00002 0.00000 113 18 H 1S 0.00010 0.00005 -0.00011 0.00009 -0.00002 114 2S 0.00025 0.00003 -0.00001 0.00018 -0.00004 115 19 H 1S 0.00028 0.00000 0.00044 0.00005 0.00015 116 2S 0.00070 -0.00014 0.00082 0.00016 0.00035 117 20 H 1S -0.00045 0.00007 -0.00036 -0.00020 -0.00013 118 2S 0.00022 0.00028 -0.00029 0.00007 0.00013 76 77 78 79 80 76 6 H 1S 0.21219 77 2S 0.16809 0.14963 78 7 H 1S -0.02249 -0.04214 0.21231 79 2S -0.04203 -0.04245 0.16756 0.14823 80 8 H 1S -0.02232 -0.04319 -0.02234 -0.04277 0.21162 81 2S -0.04365 -0.04556 -0.04332 -0.04494 0.16802 82 9 H 1S -0.01417 -0.01407 -0.01410 -0.01419 0.02800 83 2S -0.01497 -0.01437 -0.01427 -0.01392 0.04694 84 10 H 1S 0.00617 0.01053 -0.00426 0.01093 -0.00114 85 2S -0.00109 0.00093 0.01126 0.02521 -0.00200 86 11 H 1S 0.00264 0.00508 -0.00004 -0.00250 -0.00181 87 2S -0.00612 -0.00564 -0.00041 -0.00436 0.01214 88 12 H 1S -0.00053 -0.00024 0.00133 0.00046 -0.00336 89 2S -0.00083 0.00019 0.00040 -0.00089 -0.00053 90 13 H 1S -0.00016 0.00307 -0.00233 0.00198 0.00027 91 2S 0.00174 0.00482 -0.00552 0.00049 0.00041 92 14 H 1S 0.00062 0.00168 -0.00015 -0.00136 -0.00008 93 2S 0.00130 0.00269 -0.00173 -0.00048 0.00097 94 15 H 1S 0.00112 0.00171 -0.00015 0.00069 -0.00094 95 2S 0.00100 0.00118 0.00082 0.00138 -0.00232 96 16 H 1S -0.00340 -0.00823 0.00085 0.00134 0.00101 97 2S -0.00752 -0.01460 0.00155 0.00208 0.00131 98 17 C 1S 0.00445 0.00195 -0.00926 -0.01312 0.00471 99 2S -0.00922 -0.00538 0.01870 0.02804 -0.00912 100 2PX -0.00952 0.00725 0.00099 0.00887 0.00110 101 2PY 0.01336 0.01372 -0.03248 -0.06335 0.01660 102 2PZ 0.00716 0.00267 -0.00765 -0.00825 -0.00354 103 3S -0.01890 -0.01276 0.05080 0.06229 -0.02811 104 3PX -0.00921 -0.00047 -0.00453 -0.00024 0.00739 105 3PY 0.00376 0.00426 -0.02214 -0.03770 0.01002 106 3PZ 0.00793 0.00508 -0.00872 -0.00921 -0.00637 107 4XX 0.00118 0.00210 -0.00017 -0.00074 0.00034 108 4YY -0.00046 -0.00128 -0.00204 -0.00241 -0.00064 109 4ZZ -0.00036 -0.00053 0.00028 0.00049 0.00091 110 4XY -0.00054 0.00109 0.00261 0.00382 -0.00057 111 4XZ 0.00029 -0.00016 -0.00017 -0.00035 0.00091 112 4YZ -0.00024 -0.00048 0.00070 0.00146 -0.00042 113 18 H 1S -0.00067 -0.00203 0.00315 0.00662 -0.00134 114 2S -0.00133 -0.00356 -0.00478 -0.00335 0.01391 115 19 H 1S -0.00386 0.01031 0.00569 0.00830 -0.00099 116 2S 0.01079 0.02300 -0.00115 -0.00133 -0.00186 117 20 H 1S 0.00516 -0.00182 -0.01310 -0.02765 0.00360 118 2S 0.00661 -0.00289 -0.02727 -0.04189 0.00718 81 82 83 84 85 81 2S 0.15188 82 9 H 1S 0.05793 0.21778 83 2S 0.07606 0.18566 0.18222 84 10 H 1S -0.00167 -0.01234 -0.01537 0.21553 85 2S -0.00355 -0.01298 -0.01553 0.17904 0.17126 86 11 H 1S 0.01400 0.02657 0.05307 -0.02380 -0.05012 87 2S 0.03004 0.05658 0.08412 -0.05072 -0.05741 88 12 H 1S -0.00056 -0.00236 0.01547 -0.01435 -0.01770 89 2S 0.00610 0.01493 0.03350 -0.01938 -0.02314 90 13 H 1S -0.00012 0.00032 -0.00422 0.02819 0.05251 91 2S 0.00059 0.00095 -0.00444 0.05338 0.07552 92 14 H 1S 0.00095 0.00124 0.00027 -0.00228 0.01370 93 2S 0.00218 0.00171 0.00050 0.01445 0.02992 94 15 H 1S -0.00237 -0.00333 -0.00017 -0.00100 -0.00234 95 2S -0.00197 -0.00080 0.00606 -0.00287 -0.00561 96 16 H 1S 0.00082 -0.00070 -0.00130 0.00427 -0.00388 97 2S 0.00100 -0.00025 0.00042 0.00928 0.00017 98 17 C 1S 0.00367 0.00946 0.01282 -0.00804 -0.01166 99 2S -0.00806 -0.02122 -0.02565 0.01638 0.02535 100 2PX 0.00754 0.00674 0.01332 -0.01316 -0.02847 101 2PY 0.01685 0.01962 0.04221 -0.03147 -0.05986 102 2PZ 0.01471 0.02535 0.05831 -0.00566 -0.00427 103 3S -0.02821 -0.05214 -0.05420 0.04647 0.05879 104 3PX 0.01003 0.00692 0.00917 -0.00594 -0.01415 105 3PY 0.01095 0.02123 0.02754 -0.02885 -0.04403 106 3PZ 0.00212 0.01219 0.02486 -0.00681 -0.00612 107 4XX -0.00014 -0.00182 -0.00174 -0.00191 -0.00329 108 4YY -0.00213 -0.00238 -0.00485 -0.00006 0.00010 109 4ZZ 0.00306 0.00736 0.00925 0.00040 0.00068 110 4XY -0.00001 0.00036 -0.00060 -0.00170 -0.00177 111 4XZ 0.00096 0.00191 0.00156 0.00054 0.00101 112 4YZ 0.00050 0.00577 0.00423 0.00090 0.00167 113 18 H 1S 0.01421 0.02786 0.04786 0.00352 0.00787 114 2S 0.03105 0.05796 0.07698 -0.00278 -0.00079 115 19 H 1S -0.00140 -0.01309 -0.01415 -0.01108 -0.02304 116 2S -0.00322 -0.01299 -0.01360 -0.02294 -0.03590 117 20 H 1S -0.00455 -0.01460 -0.01506 0.00189 -0.00115 118 2S -0.00271 -0.01488 -0.01401 0.00078 -0.00320 86 87 88 89 90 86 11 H 1S 0.21473 87 2S 0.17911 0.17421 88 12 H 1S 0.02792 0.05292 0.21495 89 2S 0.05403 0.07850 0.17702 0.16610 90 13 H 1S -0.01641 -0.02090 -0.02424 -0.05065 0.21569 91 2S -0.02157 -0.02575 -0.05100 -0.05865 0.17428 92 14 H 1S -0.00045 -0.00195 -0.01528 -0.01746 0.02902 93 2S -0.00329 -0.00632 -0.01843 -0.02111 0.05393 94 15 H 1S -0.00190 0.01272 0.02912 0.04749 -0.01513 95 2S 0.01441 0.02882 0.05371 0.06934 -0.01823 96 16 H 1S 0.00311 -0.00507 -0.01381 -0.01287 -0.01410 97 2S 0.00620 -0.00313 -0.01230 -0.01103 -0.01222 98 17 C 1S 0.00522 0.00448 0.00031 0.00057 0.00241 99 2S -0.00949 -0.00884 0.00107 -0.00003 -0.00548 100 2PX 0.00733 0.00574 0.00003 -0.00266 0.01101 101 2PY 0.01735 0.02163 -0.00049 0.00739 -0.00973 102 2PZ -0.00338 0.01727 0.00037 0.00332 0.00258 103 3S -0.03627 -0.03795 -0.00816 -0.01325 -0.00499 104 3PX 0.00051 0.00140 0.00480 0.00315 0.00129 105 3PY 0.01489 0.01757 0.00035 0.00624 -0.01748 106 3PZ -0.00672 0.00273 -0.00277 -0.00212 0.00467 107 4XX 0.00050 -0.00056 -0.00024 -0.00041 0.00065 108 4YY -0.00084 -0.00178 0.00020 -0.00010 -0.00083 109 4ZZ 0.00109 0.00335 0.00037 0.00106 0.00011 110 4XY -0.00016 -0.00085 -0.00040 -0.00063 0.00036 111 4XZ -0.00086 -0.00036 -0.00008 0.00005 -0.00024 112 4YZ -0.00011 0.00066 -0.00020 -0.00001 0.00050 113 18 H 1S -0.00103 0.01585 0.00128 0.00455 0.00008 114 2S 0.01565 0.03420 0.00354 0.01011 0.00138 115 19 H 1S 0.00377 -0.00327 -0.00113 -0.00289 0.00302 116 2S 0.00708 -0.00246 -0.00468 -0.00604 0.00762 117 20 H 1S -0.00019 -0.00192 0.00033 0.00286 -0.00658 118 2S 0.00124 -0.00031 0.00565 0.00599 0.00542 91 92 93 94 95 91 2S 0.16067 92 14 H 1S 0.04586 0.21182 93 2S 0.06757 0.16719 0.14812 94 15 H 1S -0.01745 -0.02247 -0.04376 0.21177 95 2S -0.02097 -0.04386 -0.04724 0.16713 0.14795 96 16 H 1S -0.01248 -0.02224 -0.04297 -0.02214 -0.04283 97 2S -0.00986 -0.04250 -0.04443 -0.04261 -0.04450 98 17 C 1S -0.00188 0.00152 0.00130 -0.00033 -0.00006 99 2S 0.00245 -0.00302 -0.00282 0.00077 0.00059 100 2PX -0.01069 0.00541 0.00734 -0.00068 -0.00155 101 2PY -0.01108 0.00008 -0.00780 -0.00030 0.00075 102 2PZ 0.00672 0.00151 0.00184 -0.00004 -0.00068 103 3S 0.00685 -0.01058 -0.00740 0.00080 -0.00159 104 3PX -0.00856 0.00137 0.00182 0.00259 0.00209 105 3PY -0.01802 -0.00280 -0.00900 -0.00083 -0.00024 106 3PZ 0.00565 0.00268 0.00274 -0.00058 -0.00149 107 4XX -0.00045 0.00047 0.00028 -0.00002 -0.00010 108 4YY -0.00040 -0.00038 -0.00053 0.00012 0.00008 109 4ZZ 0.00046 0.00001 0.00016 -0.00007 0.00008 110 4XY -0.00077 0.00040 0.00046 0.00000 -0.00024 111 4XZ 0.00044 -0.00015 -0.00017 0.00002 -0.00001 112 4YZ 0.00055 0.00004 0.00033 -0.00012 -0.00010 113 18 H 1S 0.00559 -0.00019 0.00055 0.00001 0.00009 114 2S 0.00441 0.00105 0.00186 -0.00106 0.00052 115 19 H 1S -0.00926 0.00291 0.00219 -0.00010 -0.00092 116 2S -0.00663 0.00716 0.00576 -0.00127 -0.00255 117 20 H 1S 0.00407 -0.00280 -0.00642 0.00046 0.00149 118 2S 0.01169 0.00319 0.00094 0.00186 0.00349 96 97 98 99 100 96 16 H 1S 0.21207 97 2S 0.16755 0.14685 98 17 C 1S -0.00019 -0.00053 2.05113 99 2S 0.00032 0.00113 -0.05356 0.29993 100 2PX -0.00081 -0.00228 0.00005 -0.00021 0.39955 101 2PY -0.00015 -0.00383 0.00013 -0.00206 -0.00441 102 2PZ 0.00008 -0.00065 -0.00009 -0.00148 -0.00199 103 3S 0.00178 0.00347 -0.18291 0.28701 -0.01173 104 3PX -0.00077 -0.00168 0.00046 -0.00036 0.18619 105 3PY -0.00080 -0.00351 0.00142 -0.00081 -0.00262 106 3PZ 0.00108 0.00064 0.00063 -0.00176 0.00208 107 4XX -0.00021 -0.00057 -0.01844 -0.00014 0.01186 108 4YY 0.00007 0.00017 -0.01676 -0.00374 -0.01088 109 4ZZ 0.00009 0.00019 -0.01820 -0.00074 0.00110 110 4XY -0.00055 -0.00110 0.00061 -0.00134 0.01575 111 4XZ -0.00003 -0.00004 0.00028 -0.00061 -0.01200 112 4YZ 0.00011 0.00031 0.00094 -0.00208 -0.00005 113 18 H 1S 0.00054 0.00076 -0.05263 0.10027 0.00612 114 2S 0.00033 0.00079 -0.00651 0.02263 0.00559 115 19 H 1S -0.00173 -0.00421 -0.05283 0.10171 0.23911 116 2S -0.00349 -0.00750 -0.00723 0.02425 0.21227 117 20 H 1S 0.00102 0.00147 -0.05313 0.10175 -0.17687 118 2S 0.00143 0.00315 -0.00687 0.02359 -0.15150 101 102 103 104 105 101 2PY 0.39099 102 2PZ -0.00583 0.39564 103 3S -0.03789 -0.00499 0.30384 104 3PX -0.00068 -0.00104 -0.00721 0.08756 105 3PY 0.18874 -0.00346 -0.02348 0.00016 0.09467 106 3PZ 0.00236 0.18512 -0.00517 0.00088 0.00119 107 4XX 0.01122 -0.01149 -0.00007 0.00552 0.00530 108 4YY -0.00372 -0.01011 -0.00241 -0.00495 -0.00128 109 4ZZ -0.00098 0.02417 -0.00006 0.00054 -0.00049 110 4XY -0.01177 -0.00012 -0.00081 0.00735 -0.00546 111 4XZ -0.00005 0.00204 -0.00041 -0.00552 0.00004 112 4YZ -0.01036 0.00169 -0.00174 0.00000 -0.00476 113 18 H 1S -0.00585 0.26279 0.09438 0.00282 -0.00302 114 2S -0.00239 0.23377 0.01323 0.00311 -0.00016 115 19 H 1S 0.06656 -0.09069 0.08762 0.11148 0.03206 116 2S 0.06263 -0.07958 0.01082 0.09872 0.03055 117 20 H 1S 0.18085 -0.07915 0.08895 -0.08193 0.08724 118 2S 0.15928 -0.06974 0.01111 -0.06991 0.07627 106 107 108 109 110 106 3PZ 0.08767 107 4XX -0.00511 0.00126 108 4YY -0.00457 -0.00003 0.00109 109 4ZZ 0.01113 -0.00058 -0.00063 0.00187 110 4XY -0.00010 0.00026 -0.00038 0.00004 0.00127 111 4XZ 0.00085 -0.00042 0.00024 0.00014 -0.00043 112 4YZ 0.00069 -0.00041 0.00004 0.00029 0.00030 113 18 H 1S 0.12212 -0.00737 -0.00833 0.01684 -0.00026 114 2S 0.10810 -0.00697 -0.00735 0.01583 -0.00002 115 19 H 1S -0.03995 0.01228 -0.00600 -0.00515 0.00758 116 2S -0.03410 0.01121 -0.00482 -0.00499 0.00764 117 20 H 1S -0.03591 0.00223 0.00459 -0.00588 -0.01331 118 2S -0.03057 0.00164 0.00517 -0.00558 -0.01199 111 112 113 114 115 111 4XZ 0.00040 112 4YZ 0.00007 0.00048 113 18 H 1S 0.00110 0.00097 0.21149 114 2S 0.00136 0.00202 0.16818 0.15227 115 19 H 1S -0.00786 -0.00321 -0.02210 -0.04348 0.21214 116 2S -0.00684 -0.00270 -0.04283 -0.04530 0.16795 117 20 H 1S 0.00448 -0.00595 -0.02254 -0.04337 -0.02243 118 2S 0.00380 -0.00491 -0.04344 -0.04505 -0.04131 116 117 118 116 2S 0.14903 117 20 H 1S -0.04236 0.21271 118 2S -0.04243 0.16495 0.14436 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05123 2 2S -0.01177 0.30062 3 2PX 0.00000 0.00000 0.39384 4 2PY 0.00000 0.00000 0.00000 0.39412 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39770 6 3S -0.03383 0.23404 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10625 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10622 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10588 10 4XX -0.00138 -0.00160 0.00000 0.00000 0.00000 11 4YY -0.00139 -0.00144 0.00000 0.00000 0.00000 12 4ZZ -0.00145 -0.00023 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 -0.00015 -0.00059 -0.00052 -0.00006 17 2S -0.00015 0.00399 0.01244 0.01106 0.00142 18 2PX -0.00062 0.01215 0.01428 0.02334 0.00303 19 2PY -0.00055 0.01105 0.02330 0.01039 0.00268 20 2PZ -0.00008 0.00169 0.00322 0.00286 -0.00050 21 3S 0.00004 0.00195 0.01184 0.01057 0.00067 22 3PX -0.00083 0.00981 0.00118 0.01272 0.00256 23 3PY -0.00067 0.00843 0.01133 -0.00011 0.00199 24 3PZ -0.00016 0.00148 0.00152 0.00131 -0.00063 25 4XX -0.00002 0.00051 -0.00070 0.00106 0.00019 26 4YY -0.00002 0.00035 0.00088 -0.00062 0.00016 27 4ZZ 0.00000 -0.00027 -0.00029 -0.00027 0.00003 28 4XY -0.00008 0.00144 0.00095 0.00068 0.00028 29 4XZ -0.00001 0.00016 0.00015 0.00023 0.00030 30 4YZ -0.00001 0.00014 0.00023 0.00011 0.00028 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00003 -0.00016 0.00000 0.00000 33 2PX 0.00000 -0.00016 -0.00051 -0.00006 0.00000 34 2PY 0.00000 -0.00001 -0.00002 -0.00001 0.00000 35 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00002 36 3S 0.00005 -0.00099 -0.00349 0.00023 -0.00010 37 3PX 0.00010 -0.00121 -0.00253 -0.00031 -0.00004 38 3PY 0.00001 -0.00015 0.00002 -0.00016 0.00004 39 3PZ 0.00000 -0.00001 -0.00010 0.00001 -0.00027 40 4XX 0.00000 0.00002 0.00009 0.00001 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 0.00003 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 0.00000 0.00002 0.00007 0.00001 0.00000 52 3PX 0.00000 0.00004 0.00008 0.00000 0.00000 53 3PY 0.00000 0.00001 0.00004 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 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 H 1S -0.00168 0.02743 0.07629 0.00777 0.01243 77 2S -0.00065 0.01124 0.04989 0.00474 0.00797 78 7 H 1S -0.00168 0.02743 0.00479 0.07804 0.01365 79 2S -0.00065 0.01137 0.00287 0.05071 0.00871 80 8 H 1S -0.00166 0.02701 0.00051 0.00065 0.09469 81 2S -0.00059 0.01075 0.00036 0.00047 0.06124 82 9 H 1S 0.00000 -0.00015 -0.00014 -0.00013 -0.00025 83 2S 0.00017 -0.00271 -0.00207 -0.00194 -0.00392 84 10 H 1S 0.00000 -0.00001 -0.00003 0.00000 0.00000 85 2S 0.00001 -0.00031 -0.00059 0.00014 -0.00001 86 11 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 87 2S 0.00000 -0.00014 -0.00018 -0.00008 0.00012 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2S 0.00000 -0.00004 -0.00001 -0.00016 0.00000 100 2PX 0.00000 -0.00002 0.00000 -0.00004 0.00000 101 2PY 0.00000 -0.00016 -0.00009 -0.00047 0.00000 102 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00002 103 3S 0.00006 -0.00101 0.00004 -0.00370 -0.00010 104 3PX 0.00002 -0.00025 -0.00012 -0.00005 0.00005 105 3PY 0.00013 -0.00180 -0.00084 -0.00376 -0.00004 106 3PZ 0.00000 -0.00001 0.00001 -0.00017 -0.00038 107 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 108 4YY 0.00000 0.00001 0.00002 0.00008 0.00000 109 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XY 0.00000 0.00001 0.00000 0.00004 0.00000 111 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 18 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 114 2S 0.00001 -0.00019 -0.00012 -0.00031 0.00017 115 19 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 116 2S 0.00001 -0.00019 0.00007 -0.00042 0.00000 117 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00011 0.00007 0.00032 0.00000 6 7 8 9 10 6 3S 0.30443 7 3PX 0.00000 0.09008 8 3PY 0.00000 0.00000 0.08997 9 3PZ 0.00000 0.00000 0.00000 0.08800 10 4XX -0.00102 0.00000 0.00000 0.00000 0.00152 11 4YY -0.00081 0.00000 0.00000 0.00000 -0.00016 12 4ZZ 0.00019 0.00000 0.00000 0.00000 -0.00018 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 0.00023 -0.00073 -0.00064 -0.00009 -0.00002 17 2S 0.00235 0.01012 0.00890 0.00126 0.00045 18 2PX 0.01930 0.00160 0.01552 0.00224 -0.00071 19 2PY 0.01664 0.01497 -0.00016 0.00201 0.00104 20 2PZ 0.00335 0.00216 0.00197 -0.00041 0.00019 21 3S -0.00910 0.00786 0.00698 0.00030 0.00076 22 3PX 0.01637 -0.00480 0.01079 0.00232 -0.00057 23 3PY 0.01280 0.00914 -0.00456 0.00177 0.00088 24 3PZ 0.00314 0.00131 0.00111 -0.00061 0.00015 25 4XX 0.00124 -0.00069 0.00110 0.00015 0.00006 26 4YY 0.00098 0.00103 -0.00066 0.00012 -0.00011 27 4ZZ -0.00145 -0.00063 -0.00061 -0.00015 -0.00002 28 4XY 0.00099 0.00006 0.00001 0.00010 -0.00002 29 4XZ 0.00010 0.00001 0.00007 0.00025 -0.00002 30 4YZ 0.00009 0.00007 0.00000 0.00022 0.00000 31 3 C 1S 0.00006 0.00014 0.00000 0.00000 0.00000 32 2S -0.00103 -0.00217 -0.00004 0.00000 0.00002 33 2PX -0.00333 -0.00372 -0.00081 0.00005 0.00012 34 2PY -0.00036 0.00014 -0.00017 0.00002 0.00000 35 2PZ 0.00004 -0.00010 0.00002 -0.00051 0.00000 36 3S -0.00434 -0.00885 0.00061 -0.00021 0.00041 37 3PX -0.00607 -0.00439 -0.00107 0.00002 0.00076 38 3PY -0.00081 0.00040 -0.00055 0.00008 -0.00002 39 3PZ 0.00006 -0.00024 0.00005 -0.00134 0.00002 40 4XX 0.00024 0.00048 0.00008 0.00000 0.00000 41 4YY -0.00003 -0.00007 0.00000 0.00001 0.00000 42 4ZZ -0.00006 -0.00005 -0.00003 0.00000 0.00000 43 4XY 0.00006 0.00011 -0.00003 0.00000 0.00000 44 4XZ -0.00001 -0.00001 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 0.00001 0.00003 0.00001 0.00000 0.00000 48 2PX 0.00007 0.00009 0.00005 0.00000 0.00000 49 2PY 0.00001 0.00001 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00040 0.00077 0.00012 0.00000 0.00000 52 3PX 0.00084 0.00061 0.00021 0.00000 -0.00001 53 3PY 0.00021 0.00023 0.00001 0.00001 0.00000 54 3PZ 0.00001 0.00003 0.00000 0.00002 0.00000 55 4XX 0.00000 -0.00001 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 -0.00003 0.00000 0.00000 0.00000 67 3PX -0.00003 -0.00006 -0.00001 0.00000 0.00000 68 3PY 0.00000 0.00001 0.00000 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 H 1S 0.03240 0.05062 0.00478 0.00782 0.00471 77 2S 0.00565 0.05177 0.00437 0.00759 0.00497 78 7 H 1S 0.03270 0.00290 0.05176 0.00870 -0.00095 79 2S 0.00715 0.00266 0.05253 0.00841 -0.00232 80 8 H 1S 0.03508 0.00034 0.00039 0.06220 -0.00090 81 2S 0.00958 0.00041 0.00049 0.06216 -0.00240 82 9 H 1S -0.00362 -0.00158 -0.00151 -0.00126 -0.00001 83 2S -0.01292 -0.00452 -0.00445 -0.00585 -0.00025 84 10 H 1S -0.00046 -0.00050 -0.00006 -0.00005 0.00000 85 2S -0.00206 -0.00097 0.00018 -0.00015 -0.00006 86 11 H 1S -0.00034 -0.00008 -0.00010 -0.00026 0.00000 87 2S -0.00198 0.00003 -0.00047 -0.00042 -0.00006 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S -0.00001 0.00005 -0.00001 0.00004 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S -0.00003 0.00001 0.00003 0.00000 0.00000 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 17 C 1S 0.00006 0.00000 0.00014 0.00000 0.00000 99 2S -0.00102 -0.00007 -0.00182 -0.00001 0.00000 100 2PX -0.00059 -0.00008 -0.00019 0.00003 0.00000 101 2PY -0.00312 -0.00101 -0.00342 0.00007 -0.00001 102 2PZ 0.00006 0.00003 -0.00010 -0.00043 0.00000 103 3S -0.00419 0.00015 -0.00877 -0.00017 -0.00009 104 3PX -0.00149 -0.00041 -0.00005 0.00010 -0.00001 105 3PY -0.00749 -0.00195 -0.00605 0.00007 -0.00021 106 3PZ 0.00010 0.00005 -0.00035 -0.00151 -0.00001 107 4XX 0.00000 0.00000 -0.00005 0.00000 0.00000 108 4YY 0.00027 0.00013 0.00047 0.00000 0.00000 109 4ZZ -0.00009 -0.00004 -0.00008 0.00000 0.00000 110 4XY 0.00010 -0.00003 0.00016 0.00000 0.00000 111 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4YZ -0.00001 0.00000 -0.00001 0.00001 0.00000 113 18 H 1S -0.00039 -0.00013 -0.00014 -0.00019 0.00000 114 2S -0.00253 -0.00065 -0.00067 -0.00002 -0.00001 115 19 H 1S -0.00035 -0.00002 -0.00054 -0.00003 0.00000 116 2S -0.00166 0.00011 -0.00133 -0.00009 0.00003 117 20 H 1S 0.00009 0.00005 0.00012 0.00000 0.00000 118 2S 0.00165 0.00061 0.00211 0.00001 0.00000 11 12 13 14 15 11 4YY 0.00152 12 4ZZ -0.00017 0.00172 13 4XY 0.00000 0.00000 0.00071 14 4XZ 0.00000 0.00000 0.00000 0.00053 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00057 16 2 C 1S -0.00001 0.00000 -0.00007 -0.00001 -0.00001 17 2S 0.00032 -0.00023 0.00126 0.00015 0.00013 18 2PX 0.00086 -0.00029 0.00078 0.00012 0.00023 19 2PY -0.00066 -0.00026 0.00054 0.00023 0.00009 20 2PZ 0.00016 0.00004 0.00023 0.00031 0.00028 21 3S 0.00029 -0.00046 0.00063 0.00009 0.00007 22 3PX 0.00077 -0.00066 0.00004 0.00000 0.00005 23 3PY -0.00061 -0.00054 0.00001 0.00004 0.00000 24 3PZ 0.00011 -0.00019 0.00005 0.00022 0.00019 25 4XX -0.00010 -0.00002 -0.00004 -0.00002 0.00000 26 4YY 0.00005 -0.00002 -0.00002 -0.00001 -0.00002 27 4ZZ -0.00002 0.00003 -0.00001 -0.00001 -0.00001 28 4XY -0.00001 -0.00001 0.00003 0.00001 0.00001 29 4XZ -0.00001 0.00000 0.00001 -0.00001 -0.00001 30 4YZ -0.00002 0.00000 0.00001 -0.00001 -0.00001 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00007 -0.00009 -0.00002 0.00001 0.00000 37 3PX -0.00019 -0.00014 0.00000 0.00001 0.00000 38 3PY 0.00000 0.00002 0.00000 0.00000 0.00000 39 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 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 0.00000 0.00000 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 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 H 1S -0.00092 -0.00074 0.00098 0.00162 0.00011 77 2S -0.00214 -0.00166 0.00019 0.00035 0.00002 78 7 H 1S 0.00496 -0.00071 0.00059 0.00006 0.00181 79 2S 0.00511 -0.00156 0.00011 0.00001 0.00039 80 8 H 1S -0.00089 0.00728 0.00000 0.00014 0.00017 81 2S -0.00235 0.00649 0.00000 0.00004 0.00005 82 9 H 1S -0.00001 0.00005 0.00000 0.00005 0.00004 83 2S -0.00022 0.00079 -0.00003 0.00017 0.00016 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00004 -0.00001 0.00001 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00001 0.00005 0.00000 -0.00001 0.00000 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2S 0.00002 0.00000 0.00000 0.00000 0.00000 100 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PY 0.00012 0.00000 0.00001 0.00000 0.00000 102 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 3S 0.00044 -0.00008 -0.00002 0.00000 0.00001 104 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 105 3PY 0.00082 -0.00012 0.00001 0.00000 0.00002 106 3PZ 0.00002 0.00000 0.00000 0.00000 0.00000 107 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 108 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S -0.00005 0.00005 -0.00001 -0.00001 -0.00001 115 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S -0.00004 -0.00001 0.00001 0.00000 0.00000 117 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S -0.00002 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05088 17 2S -0.01181 0.31073 18 2PX 0.00000 0.00000 0.38457 19 2PY 0.00000 0.00000 0.00000 0.38038 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.40020 21 3S -0.03421 0.22214 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.09015 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.08393 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.09159 25 4XX -0.00114 -0.00466 0.00000 0.00000 0.00000 26 4YY -0.00112 -0.00474 0.00000 0.00000 0.00000 27 4ZZ -0.00134 -0.00093 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 -0.00014 -0.00094 -0.00010 -0.00014 32 2S -0.00015 0.00376 0.01954 0.00213 0.00288 33 2PX -0.00092 0.01882 0.04719 0.00743 0.00938 34 2PY -0.00012 0.00253 0.00848 -0.00068 0.00115 35 2PZ -0.00013 0.00273 0.00918 0.00098 -0.00083 36 3S 0.00028 0.00214 0.02365 0.00279 0.00486 37 3PX -0.00098 0.01448 0.01626 0.00552 0.00709 38 3PY -0.00018 0.00234 0.00482 -0.00154 0.00087 39 3PZ -0.00019 0.00250 0.00581 0.00085 -0.00097 40 4XX -0.00007 0.00171 0.00023 0.00070 0.00078 41 4YY 0.00000 -0.00022 -0.00053 0.00001 -0.00001 42 4ZZ 0.00000 -0.00024 -0.00038 -0.00005 0.00000 43 4XY -0.00002 0.00040 0.00080 0.00028 0.00016 44 4XZ -0.00003 0.00046 0.00084 0.00015 0.00021 45 4YZ 0.00000 0.00004 0.00011 0.00002 0.00003 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00002 -0.00011 0.00000 0.00000 48 2PX 0.00000 -0.00011 -0.00046 0.00000 0.00000 49 2PY 0.00000 0.00000 -0.00002 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 51 3S 0.00003 -0.00058 -0.00224 -0.00020 0.00002 52 3PX 0.00009 -0.00153 -0.00259 0.00009 -0.00001 53 3PY 0.00000 -0.00002 -0.00032 0.00018 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00041 55 4XX 0.00000 0.00001 0.00008 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00001 0.00007 0.00000 0.00000 67 3PX 0.00000 0.00004 0.00013 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00001 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 H 1S 0.00000 -0.00012 -0.00041 -0.00004 0.00000 77 2S 0.00012 -0.00202 -0.00693 -0.00056 -0.00001 78 7 H 1S 0.00000 -0.00011 -0.00006 -0.00039 0.00000 79 2S 0.00012 -0.00203 -0.00079 -0.00664 -0.00001 80 8 H 1S 0.00000 -0.00012 -0.00012 -0.00011 -0.00025 81 2S 0.00011 -0.00222 -0.00166 -0.00156 -0.00503 82 9 H 1S -0.00163 0.02616 0.00018 0.00027 0.09693 83 2S -0.00054 0.00788 0.00009 0.00020 0.06705 84 10 H 1S 0.00000 -0.00013 -0.00025 -0.00025 0.00000 85 2S 0.00015 -0.00235 -0.00379 -0.00424 0.00000 86 11 H 1S 0.00000 -0.00014 -0.00019 -0.00002 -0.00029 87 2S 0.00013 -0.00258 -0.00264 -0.00025 -0.00576 88 12 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 89 2S 0.00001 -0.00019 -0.00047 0.00001 0.00020 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 -0.00008 -0.00036 0.00006 -0.00002 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 17 C 1S 0.00000 -0.00014 -0.00007 -0.00101 -0.00017 99 2S -0.00015 0.00397 0.00143 0.02012 0.00334 100 2PX -0.00007 0.00153 -0.00027 0.00525 0.00083 101 2PY -0.00096 0.02026 0.00506 0.05067 0.01065 102 2PZ -0.00013 0.00294 0.00072 0.01019 -0.00085 103 3S 0.00021 0.00260 0.00190 0.02947 0.00628 104 3PX -0.00010 0.00125 -0.00091 0.00340 0.00058 105 3PY -0.00114 0.01612 0.00341 0.02004 0.00734 106 3PZ -0.00020 0.00262 0.00044 0.00739 -0.00195 107 4XX 0.00000 -0.00022 0.00002 -0.00053 -0.00002 108 4YY -0.00007 0.00167 0.00048 0.00012 0.00090 109 4ZZ 0.00000 -0.00021 -0.00003 -0.00032 -0.00002 110 4XY -0.00001 0.00028 0.00051 0.00053 0.00011 111 4XZ 0.00000 0.00004 0.00004 0.00012 0.00001 112 4YZ -0.00003 0.00052 0.00011 0.00093 0.00016 113 18 H 1S 0.00000 -0.00012 -0.00001 -0.00016 -0.00030 114 2S 0.00011 -0.00222 -0.00020 -0.00209 -0.00593 115 19 H 1S 0.00000 -0.00012 -0.00019 -0.00027 0.00000 116 2S 0.00012 -0.00206 -0.00336 -0.00407 0.00000 117 20 H 1S 0.00000 -0.00011 -0.00001 -0.00043 0.00000 118 2S 0.00012 -0.00202 -0.00038 -0.00685 -0.00001 21 22 23 24 25 21 3S 0.26540 22 3PX 0.00000 0.06779 23 3PY 0.00000 0.00000 0.05980 24 3PZ 0.00000 0.00000 0.00000 0.06658 25 4XX -0.00354 0.00000 0.00000 0.00000 0.00149 26 4YY -0.00425 0.00000 0.00000 0.00000 -0.00003 27 4ZZ 0.00128 0.00000 0.00000 0.00000 -0.00025 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 0.00003 -0.00113 -0.00014 -0.00024 -0.00008 32 2S 0.00317 0.01515 0.00195 0.00256 0.00179 33 2PX 0.02400 0.01535 0.00431 0.00571 0.00052 34 2PY 0.00424 0.00479 -0.00109 0.00096 0.00065 35 2PZ 0.00316 0.00696 0.00102 -0.00048 0.00080 36 3S -0.00653 0.01640 0.00246 0.00433 0.00323 37 3PX 0.01796 0.00333 0.00392 0.00530 0.00079 38 3PY 0.00423 0.00338 -0.00208 0.00083 0.00047 39 3PZ 0.00303 0.00553 0.00095 0.00017 0.00058 40 4XX 0.00272 0.00041 0.00050 0.00053 0.00003 41 4YY -0.00107 -0.00067 -0.00019 -0.00017 -0.00002 42 4ZZ -0.00066 -0.00086 -0.00019 -0.00024 -0.00006 43 4XY 0.00023 0.00011 0.00023 0.00004 -0.00003 44 4XZ 0.00029 0.00011 0.00004 0.00023 -0.00003 45 4YZ 0.00003 0.00003 0.00003 0.00001 0.00000 46 4 C 1S 0.00003 0.00009 0.00001 0.00000 0.00000 47 2S -0.00067 -0.00152 -0.00006 0.00000 0.00001 48 2PX -0.00269 -0.00251 0.00019 -0.00002 0.00006 49 2PY 0.00016 -0.00008 0.00006 0.00000 0.00000 50 2PZ -0.00001 0.00001 0.00000 -0.00049 0.00000 51 3S -0.00323 -0.00508 -0.00043 0.00004 0.00017 52 3PX -0.00616 -0.00275 0.00043 -0.00004 0.00037 53 3PY 0.00041 -0.00030 0.00060 0.00001 0.00004 54 3PZ -0.00003 0.00002 0.00001 -0.00167 0.00000 55 4XX 0.00026 0.00054 -0.00003 0.00000 0.00000 56 4YY -0.00006 -0.00013 0.00000 0.00000 0.00000 57 4ZZ -0.00004 -0.00008 0.00001 0.00000 0.00000 58 4XY -0.00002 -0.00002 -0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00002 0.00004 0.00000 0.00000 0.00000 63 2PX 0.00007 0.00010 0.00000 0.00001 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 0.00037 0.00081 0.00001 0.00003 0.00000 67 3PX 0.00086 0.00088 0.00002 0.00006 -0.00001 68 3PY 0.00000 0.00002 0.00000 0.00000 0.00000 69 3PZ 0.00002 -0.00001 0.00000 0.00001 0.00000 70 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S -0.00158 -0.00211 -0.00022 0.00000 0.00009 77 2S -0.00462 -0.00985 -0.00049 -0.00001 0.00082 78 7 H 1S -0.00177 -0.00042 -0.00190 0.00000 -0.00001 79 2S -0.00618 -0.00109 -0.00897 -0.00001 -0.00026 80 8 H 1S -0.00086 -0.00185 -0.00143 -0.00138 -0.00001 81 2S -0.00236 -0.00435 -0.00370 -0.00766 -0.00027 82 9 H 1S 0.03894 0.00009 0.00017 0.05508 -0.00109 83 2S 0.02097 0.00006 0.00024 0.05805 -0.00292 84 10 H 1S -0.00281 -0.00173 -0.00094 -0.00016 0.00000 85 2S -0.01003 -0.00583 -0.00543 -0.00034 -0.00023 86 11 H 1S -0.00181 -0.00283 -0.00053 -0.00082 -0.00001 87 2S -0.00585 -0.00665 -0.00127 -0.00677 -0.00043 88 12 H 1S -0.00035 -0.00021 0.00008 -0.00023 0.00000 89 2S -0.00166 -0.00081 0.00033 -0.00027 -0.00006 90 13 H 1S -0.00028 -0.00031 -0.00004 -0.00009 0.00000 91 2S -0.00170 -0.00135 -0.00003 -0.00042 -0.00003 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2S -0.00002 0.00006 0.00000 0.00002 0.00000 96 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S -0.00003 -0.00009 0.00000 0.00000 0.00000 98 17 C 1S -0.00006 -0.00009 -0.00123 -0.00031 0.00000 99 2S 0.00254 0.00117 0.01561 0.00305 -0.00025 100 2PX 0.00219 -0.00007 0.00244 0.00061 0.00002 101 2PY 0.02047 0.00268 0.01552 0.00502 -0.00065 102 2PZ 0.00260 0.00052 0.00704 -0.00189 -0.00002 103 3S -0.00710 0.00155 0.02267 0.00572 -0.00086 104 3PX 0.00188 -0.00096 0.00200 0.00051 -0.00015 105 3PY 0.01355 0.00234 0.00421 0.00422 -0.00101 106 3PZ 0.00214 0.00041 0.00636 -0.00266 -0.00011 107 4XX -0.00073 -0.00013 -0.00067 -0.00002 0.00001 108 4YY 0.00207 0.00028 0.00023 0.00053 -0.00001 109 4ZZ -0.00041 -0.00005 -0.00071 -0.00036 -0.00001 110 4XY 0.00015 0.00035 0.00007 0.00002 0.00000 111 4XZ 0.00003 0.00003 0.00002 0.00001 0.00000 112 4YZ 0.00027 0.00003 0.00012 0.00021 -0.00002 113 18 H 1S -0.00127 -0.00019 -0.00239 -0.00185 0.00000 114 2S -0.00365 -0.00048 -0.00529 -0.00937 -0.00016 115 19 H 1S -0.00193 -0.00089 -0.00140 -0.00004 0.00002 116 2S -0.00582 -0.00483 -0.00554 -0.00004 0.00047 117 20 H 1S -0.00135 -0.00004 -0.00268 0.00004 0.00000 118 2S -0.00542 -0.00058 -0.00966 0.00004 0.00004 26 27 28 29 30 26 4YY 0.00152 27 4ZZ -0.00025 0.00220 28 4XY 0.00000 0.00000 0.00115 29 4XZ 0.00000 0.00000 0.00000 0.00051 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00053 31 3 C 1S 0.00000 0.00000 -0.00002 -0.00003 0.00000 32 2S -0.00024 -0.00027 0.00045 0.00048 0.00005 33 2PX -0.00059 -0.00043 0.00084 0.00086 0.00016 34 2PY 0.00001 -0.00005 0.00028 0.00017 0.00001 35 2PZ -0.00001 0.00000 0.00019 0.00021 0.00003 36 3S -0.00076 -0.00128 0.00029 0.00031 0.00003 37 3PX -0.00074 -0.00109 0.00012 0.00013 0.00005 38 3PY -0.00024 -0.00014 0.00028 0.00005 0.00002 39 3PZ -0.00011 -0.00026 0.00005 0.00024 0.00003 40 4XX -0.00002 -0.00007 -0.00006 -0.00003 0.00000 41 4YY 0.00002 -0.00001 -0.00001 -0.00003 0.00000 42 4ZZ -0.00001 0.00003 -0.00001 0.00000 0.00000 43 4XY 0.00000 -0.00001 -0.00003 0.00002 0.00000 44 4XZ -0.00003 0.00000 0.00001 -0.00001 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 0.00001 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 -0.00007 0.00003 0.00000 0.00000 52 3PX -0.00001 -0.00009 0.00006 0.00000 0.00000 53 3PY 0.00000 -0.00001 -0.00005 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 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 H 1S -0.00001 0.00000 0.00001 0.00000 0.00000 77 2S -0.00025 -0.00012 -0.00007 0.00000 0.00000 78 7 H 1S 0.00009 0.00000 0.00001 0.00000 0.00000 79 2S 0.00081 -0.00011 -0.00005 0.00000 0.00001 80 8 H 1S -0.00001 0.00003 0.00000 0.00004 0.00003 81 2S -0.00026 0.00078 -0.00004 0.00013 0.00013 82 9 H 1S -0.00109 0.00821 0.00000 0.00003 0.00005 83 2S -0.00287 0.00810 0.00000 0.00001 0.00001 84 10 H 1S 0.00004 0.00000 0.00008 0.00000 0.00000 85 2S 0.00063 -0.00013 0.00026 -0.00002 -0.00001 86 11 H 1S 0.00000 0.00005 0.00000 0.00006 0.00001 87 2S -0.00017 0.00095 -0.00003 0.00017 0.00004 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S -0.00001 0.00005 0.00000 -0.00001 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00003 0.00000 -0.00001 0.00000 0.00000 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 17 C 1S -0.00008 0.00000 -0.00002 0.00000 -0.00003 99 2S 0.00190 -0.00026 0.00031 0.00004 0.00057 100 2PX 0.00048 -0.00004 0.00051 0.00002 0.00012 101 2PY 0.00060 -0.00038 0.00062 0.00013 0.00103 102 2PZ 0.00099 -0.00001 0.00013 0.00001 0.00016 103 3S 0.00356 -0.00135 0.00021 0.00003 0.00039 104 3PX 0.00037 -0.00009 0.00043 0.00003 0.00004 105 3PY 0.00081 -0.00084 0.00011 0.00004 0.00018 106 3PZ 0.00075 -0.00032 0.00004 0.00002 0.00023 107 4XX 0.00000 -0.00001 0.00000 0.00000 -0.00002 108 4YY 0.00006 -0.00008 -0.00005 0.00000 -0.00003 109 4ZZ -0.00008 0.00003 0.00000 0.00000 0.00000 110 4XY -0.00005 0.00000 -0.00007 0.00001 0.00001 111 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 112 4YZ -0.00004 0.00000 0.00001 0.00000 -0.00001 113 18 H 1S -0.00001 0.00005 0.00000 0.00001 0.00006 114 2S -0.00045 0.00092 -0.00001 0.00002 0.00016 115 19 H 1S 0.00001 0.00000 0.00007 0.00000 0.00000 116 2S -0.00016 -0.00014 0.00025 -0.00001 -0.00002 117 20 H 1S 0.00008 0.00000 0.00001 0.00000 0.00000 118 2S 0.00042 -0.00016 0.00009 0.00000 -0.00003 31 32 33 34 35 31 3 C 1S 2.05163 32 2S -0.01196 0.30629 33 2PX 0.00000 0.00000 0.38726 34 2PY 0.00000 0.00000 0.00000 0.39292 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.39601 36 3S -0.03467 0.23381 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.09675 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09810 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09830 40 4XX -0.00118 -0.00463 0.00000 0.00000 0.00000 41 4YY -0.00135 -0.00157 0.00000 0.00000 0.00000 42 4ZZ -0.00139 -0.00082 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 -0.00015 -0.00071 -0.00039 -0.00012 47 2S -0.00015 0.00392 0.01431 0.00789 0.00249 48 2PX -0.00073 0.01498 0.02300 0.01983 0.00623 49 2PY -0.00037 0.00771 0.01944 0.00290 0.00295 50 2PZ -0.00012 0.00247 0.00612 0.00312 -0.00081 51 3S 0.00009 0.00346 0.01766 0.01181 0.00372 52 3PX -0.00082 0.01154 0.00508 0.01255 0.00397 53 3PY -0.00055 0.00713 0.01199 -0.00305 0.00239 54 3PZ -0.00020 0.00238 0.00363 0.00266 -0.00121 55 4XX -0.00004 0.00095 -0.00053 0.00121 0.00038 56 4YY 0.00000 -0.00006 0.00018 -0.00039 0.00013 57 4ZZ 0.00000 -0.00025 -0.00032 -0.00014 0.00001 58 4XY -0.00006 0.00109 0.00115 0.00004 0.00037 59 4XZ -0.00002 0.00033 0.00038 0.00038 0.00020 60 4YZ -0.00001 0.00015 0.00029 0.00003 0.00011 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00003 -0.00015 0.00000 0.00000 63 2PX 0.00000 -0.00015 -0.00052 -0.00002 0.00000 64 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 66 3S 0.00004 -0.00080 -0.00312 0.00010 0.00001 67 3PX 0.00013 -0.00214 -0.00440 -0.00030 -0.00001 68 3PY 0.00001 -0.00007 0.00009 -0.00015 0.00000 69 3PZ 0.00000 0.00000 0.00001 0.00000 -0.00046 70 4XX 0.00000 0.00001 0.00010 0.00001 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 0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00010 0.00038 0.00000 0.00001 78 7 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 79 2S 0.00000 -0.00014 -0.00042 0.00015 -0.00001 80 8 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 81 2S 0.00001 -0.00018 -0.00053 0.00006 0.00016 82 9 H 1S 0.00000 -0.00015 -0.00021 -0.00003 -0.00029 83 2S 0.00017 -0.00289 -0.00285 -0.00045 -0.00544 84 10 H 1S -0.00163 0.02659 0.00189 0.08529 0.00947 85 2S -0.00044 0.00863 0.00138 0.05754 0.00654 86 11 H 1S -0.00162 0.02635 0.00001 -0.00001 0.09595 87 2S -0.00039 0.00803 0.00000 -0.00002 0.06530 88 12 H 1S 0.00000 -0.00014 -0.00015 -0.00007 -0.00029 89 2S 0.00015 -0.00248 -0.00193 -0.00097 -0.00526 90 13 H 1S 0.00000 -0.00013 -0.00013 -0.00037 0.00000 91 2S 0.00014 -0.00240 -0.00133 -0.00667 0.00005 92 14 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 93 2S 0.00001 -0.00015 -0.00042 0.00015 -0.00001 94 15 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 95 2S 0.00001 -0.00015 -0.00040 -0.00002 0.00019 96 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00009 0.00033 0.00002 0.00000 98 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2S 0.00000 -0.00003 -0.00007 -0.00007 0.00000 100 2PX 0.00000 -0.00006 -0.00010 -0.00011 0.00000 101 2PY 0.00000 -0.00008 -0.00020 -0.00014 0.00000 102 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 103 3S 0.00005 -0.00073 -0.00127 -0.00196 -0.00002 104 3PX 0.00006 -0.00075 -0.00061 -0.00066 0.00001 105 3PY 0.00006 -0.00103 -0.00203 -0.00161 -0.00001 106 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00035 107 4XX 0.00000 0.00001 0.00002 0.00002 0.00000 108 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 109 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XY 0.00000 0.00001 0.00004 0.00003 0.00000 111 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 18 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 114 2S 0.00001 -0.00021 -0.00035 -0.00015 0.00021 115 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00009 0.00023 0.00013 0.00000 117 20 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 118 2S 0.00000 -0.00012 -0.00015 -0.00027 -0.00002 36 37 38 39 40 36 3S 0.30677 37 3PX 0.00000 0.07801 38 3PY 0.00000 0.00000 0.07741 39 3PZ 0.00000 0.00000 0.00000 0.07655 40 4XX -0.00370 0.00000 0.00000 0.00000 0.00156 41 4YY -0.00078 0.00000 0.00000 0.00000 -0.00014 42 4ZZ -0.00008 0.00000 0.00000 0.00000 -0.00022 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00016 -0.00077 -0.00057 -0.00019 -0.00004 47 2S 0.00268 0.01091 0.00732 0.00241 0.00096 48 2PX 0.01538 0.00461 0.01053 0.00325 -0.00059 49 2PY 0.00840 0.01271 -0.00287 0.00190 0.00118 50 2PZ 0.00352 0.00375 0.00240 -0.00154 0.00040 51 3S -0.00438 0.01260 0.01142 0.00367 0.00183 52 3PX 0.00923 -0.00229 0.00849 0.00261 -0.00032 53 3PY 0.00741 0.01005 -0.00677 0.00192 0.00107 54 3PZ 0.00345 0.00284 0.00243 -0.00181 0.00034 55 4XX 0.00196 -0.00027 0.00109 0.00034 0.00005 56 4YY -0.00023 0.00008 -0.00070 0.00005 -0.00008 57 4ZZ -0.00102 -0.00053 -0.00041 -0.00029 -0.00004 58 4XY 0.00062 0.00011 -0.00001 0.00009 -0.00006 59 4XZ 0.00019 0.00003 0.00009 0.00022 -0.00003 60 4YZ 0.00006 0.00009 -0.00001 0.00010 0.00000 61 5 C 1S 0.00004 0.00010 0.00000 0.00000 0.00000 62 2S -0.00070 -0.00125 0.00005 0.00000 0.00002 63 2PX -0.00265 -0.00258 -0.00014 0.00000 0.00011 64 2PY -0.00026 -0.00006 -0.00002 0.00000 0.00000 65 2PZ -0.00001 0.00000 0.00000 -0.00027 0.00000 66 3S -0.00286 -0.00609 0.00034 0.00001 0.00030 67 3PX -0.00715 -0.00519 -0.00048 -0.00001 0.00067 68 3PY -0.00071 0.00005 -0.00011 0.00000 -0.00002 69 3PZ -0.00003 0.00001 0.00000 -0.00126 0.00000 70 4XX 0.00027 0.00057 0.00004 0.00000 0.00000 71 4YY -0.00002 -0.00013 0.00000 0.00000 0.00000 72 4ZZ -0.00007 -0.00009 -0.00001 0.00000 0.00000 73 4XY 0.00003 0.00004 -0.00002 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00009 0.00014 0.00000 0.00001 0.00000 77 2S 0.00159 0.00233 -0.00001 0.00009 -0.00001 78 7 H 1S -0.00037 -0.00020 -0.00029 -0.00009 0.00000 79 2S -0.00152 -0.00097 -0.00017 -0.00025 -0.00004 80 8 H 1S -0.00049 -0.00048 0.00013 -0.00007 0.00000 81 2S -0.00302 -0.00239 0.00060 0.00024 -0.00007 82 9 H 1S -0.00329 -0.00305 -0.00041 -0.00118 -0.00001 83 2S -0.01274 -0.00785 -0.00130 -0.00765 -0.00044 84 10 H 1S 0.03505 0.00134 0.05292 0.00533 -0.00103 85 2S 0.00871 0.00154 0.05506 0.00544 -0.00242 86 11 H 1S 0.03563 0.00000 0.00003 0.05909 -0.00103 87 2S 0.00639 -0.00002 0.00005 0.06158 -0.00263 88 12 H 1S -0.00250 -0.00150 -0.00114 -0.00172 -0.00001 89 2S -0.00921 -0.00362 -0.00307 -0.00859 -0.00030 90 13 H 1S -0.00172 -0.00169 -0.00270 -0.00003 -0.00001 91 2S -0.00657 -0.00329 -0.01170 -0.00001 -0.00028 92 14 H 1S -0.00035 -0.00042 -0.00004 -0.00007 0.00000 93 2S -0.00185 -0.00162 0.00034 -0.00021 -0.00005 94 15 H 1S -0.00041 -0.00021 -0.00004 -0.00009 0.00000 95 2S -0.00239 -0.00088 -0.00020 0.00036 -0.00005 96 16 H 1S 0.00009 0.00011 0.00002 0.00001 0.00000 97 2S 0.00133 0.00187 0.00018 0.00004 -0.00002 98 17 C 1S 0.00005 0.00006 0.00007 0.00000 0.00000 99 2S -0.00076 -0.00093 -0.00082 0.00000 0.00000 100 2PX -0.00196 -0.00122 -0.00095 0.00002 0.00000 101 2PY -0.00109 -0.00206 -0.00043 0.00001 0.00000 102 2PZ 0.00002 0.00001 -0.00001 -0.00041 0.00000 103 3S -0.00288 -0.00327 -0.00412 -0.00004 -0.00002 104 3PX -0.00451 -0.00146 -0.00131 0.00004 -0.00001 105 3PY -0.00275 -0.00408 -0.00150 0.00000 -0.00009 106 3PZ 0.00003 0.00000 -0.00004 -0.00150 0.00000 107 4XX 0.00020 0.00021 0.00013 0.00000 0.00000 108 4YY -0.00002 0.00000 -0.00002 0.00000 0.00000 109 4ZZ -0.00009 -0.00011 -0.00002 0.00000 0.00000 110 4XY 0.00011 0.00015 0.00010 0.00000 0.00000 111 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 18 H 1S -0.00042 -0.00037 0.00004 -0.00017 0.00000 114 2S -0.00276 -0.00177 0.00000 0.00005 -0.00004 115 19 H 1S 0.00008 0.00015 0.00004 0.00001 0.00000 116 2S 0.00145 0.00195 0.00074 0.00005 0.00000 117 20 H 1S -0.00019 -0.00008 -0.00043 -0.00003 0.00000 118 2S -0.00108 -0.00035 -0.00172 -0.00014 0.00000 41 42 43 44 45 41 4YY 0.00187 42 4ZZ -0.00024 0.00212 43 4XY 0.00000 0.00000 0.00077 44 4XZ 0.00000 0.00000 0.00000 0.00052 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00041 46 4 C 1S 0.00000 0.00000 -0.00006 -0.00002 -0.00001 47 2S -0.00004 -0.00025 0.00106 0.00033 0.00014 48 2PX 0.00023 -0.00031 0.00112 0.00038 0.00026 49 2PY -0.00039 -0.00013 0.00007 0.00037 0.00003 50 2PZ 0.00013 0.00001 0.00034 0.00021 0.00011 51 3S -0.00023 -0.00099 0.00066 0.00020 0.00009 52 3PX 0.00018 -0.00056 0.00011 0.00004 0.00007 53 3PY -0.00070 -0.00038 -0.00003 0.00010 -0.00001 54 3PZ 0.00001 -0.00026 0.00011 0.00022 0.00008 55 4XX -0.00010 -0.00003 -0.00004 -0.00003 0.00000 56 4YY 0.00004 -0.00003 0.00000 -0.00002 -0.00001 57 4ZZ -0.00002 0.00003 -0.00001 0.00000 0.00000 58 4XY 0.00001 -0.00002 0.00002 0.00003 0.00000 59 4XZ -0.00002 0.00000 0.00003 -0.00001 0.00000 60 4YZ -0.00001 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00008 -0.00005 -0.00001 0.00000 0.00000 67 3PX -0.00015 -0.00007 -0.00003 0.00000 0.00000 68 3PY 0.00000 0.00001 -0.00001 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00005 -0.00001 -0.00001 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00005 0.00000 -0.00001 0.00000 82 9 H 1S 0.00000 0.00006 0.00000 0.00006 0.00001 83 2S -0.00015 0.00099 -0.00001 0.00019 0.00004 84 10 H 1S 0.00640 -0.00091 0.00033 0.00003 0.00130 85 2S 0.00675 -0.00238 0.00007 0.00001 0.00028 86 11 H 1S -0.00094 0.00801 0.00000 0.00000 0.00003 87 2S -0.00282 0.00777 0.00000 0.00000 0.00001 88 12 H 1S -0.00001 0.00005 0.00000 0.00005 0.00003 89 2S -0.00025 0.00091 -0.00003 0.00014 0.00011 90 13 H 1S 0.00009 0.00000 0.00003 0.00000 0.00000 91 2S 0.00106 -0.00023 0.00003 -0.00001 -0.00001 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00005 -0.00001 0.00001 0.00000 0.00000 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2S -0.00001 0.00005 0.00000 0.00000 0.00000 96 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2S 0.00001 0.00000 0.00001 0.00000 0.00000 100 2PX 0.00002 0.00000 0.00002 0.00000 0.00000 101 2PY 0.00002 0.00000 0.00004 0.00000 0.00000 102 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 3S 0.00026 -0.00011 0.00009 0.00000 0.00000 104 3PX 0.00016 -0.00003 0.00007 0.00000 0.00000 105 3PY 0.00036 -0.00014 0.00014 0.00000 0.00000 106 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 107 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 108 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S -0.00001 0.00005 -0.00001 -0.00001 0.00000 115 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 117 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00001 0.00000 -0.00002 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05075 47 2S -0.01175 0.30554 48 2PX 0.00000 0.00000 0.38138 49 2PY 0.00000 0.00000 0.00000 0.39563 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.39911 51 3S -0.03349 0.22322 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.09301 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.10196 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.10015 55 4XX -0.00117 -0.00487 0.00000 0.00000 0.00000 56 4YY -0.00136 -0.00145 0.00000 0.00000 0.00000 57 4ZZ -0.00140 -0.00055 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 -0.00015 -0.00095 -0.00019 -0.00012 62 2S -0.00015 0.00407 0.01892 0.00387 0.00238 63 2PX -0.00095 0.01981 0.04375 0.01162 0.00729 64 2PY -0.00016 0.00348 0.01120 -0.00079 0.00127 65 2PZ -0.00010 0.00222 0.00711 0.00129 -0.00079 66 3S 0.00017 0.00270 0.02631 0.00588 0.00359 67 3PX -0.00128 0.01684 0.01637 0.00663 0.00437 68 3PY -0.00022 0.00307 0.00734 -0.00303 0.00098 69 3PZ -0.00014 0.00196 0.00461 0.00101 -0.00172 70 4XX -0.00007 0.00147 -0.00011 0.00092 0.00057 71 4YY 0.00000 -0.00020 -0.00036 -0.00004 0.00004 72 4ZZ 0.00000 -0.00022 -0.00038 -0.00006 0.00002 73 4XY -0.00003 0.00060 0.00098 0.00010 0.00019 74 4XZ -0.00002 0.00038 0.00061 0.00019 0.00029 75 4YZ 0.00000 0.00006 0.00018 0.00000 0.00006 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 83 2S 0.00001 -0.00019 -0.00051 -0.00003 0.00022 84 10 H 1S 0.00000 -0.00014 -0.00011 -0.00041 0.00000 85 2S 0.00015 -0.00244 -0.00145 -0.00675 0.00005 86 11 H 1S 0.00000 -0.00014 -0.00015 -0.00006 -0.00029 87 2S 0.00014 -0.00238 -0.00213 -0.00088 -0.00509 88 12 H 1S -0.00164 0.02675 0.00001 0.00018 0.09647 89 2S -0.00058 0.01001 0.00000 0.00006 0.06460 90 13 H 1S -0.00167 0.02699 0.00075 0.08473 0.01193 91 2S -0.00055 0.01007 0.00044 0.05486 0.00833 92 14 H 1S 0.00000 -0.00012 -0.00020 -0.00028 0.00000 93 2S 0.00011 -0.00206 -0.00269 -0.00508 0.00003 94 15 H 1S 0.00000 -0.00012 -0.00017 -0.00002 -0.00028 95 2S 0.00011 -0.00206 -0.00224 -0.00044 -0.00501 96 16 H 1S 0.00000 -0.00012 -0.00045 0.00000 0.00000 97 2S 0.00012 -0.00201 -0.00695 -0.00001 0.00000 98 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 101 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 3S 0.00000 -0.00004 -0.00017 -0.00006 0.00001 104 3PX 0.00001 -0.00016 -0.00029 -0.00008 0.00003 105 3PY 0.00000 0.00003 0.00011 0.00000 0.00000 106 3PZ 0.00000 -0.00002 -0.00007 -0.00001 0.00002 107 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 108 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S 0.00000 0.00000 -0.00001 0.00001 0.00000 115 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00000 0.00000 0.00000 0.00000 117 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00002 0.00030 0.00004 -0.00001 51 52 53 54 55 51 3S 0.26971 52 3PX 0.00000 0.07265 53 3PY 0.00000 0.00000 0.08278 54 3PZ 0.00000 0.00000 0.00000 0.07901 55 4XX -0.00398 0.00000 0.00000 0.00000 0.00156 56 4YY -0.00039 0.00000 0.00000 0.00000 -0.00015 57 4ZZ 0.00051 0.00000 0.00000 0.00000 -0.00021 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 0.00018 -0.00128 -0.00030 -0.00018 -0.00007 62 2S 0.00129 0.01594 0.00351 0.00207 0.00163 63 2PX 0.01885 0.01336 0.00581 0.00354 -0.00009 64 2PY 0.00272 0.00746 -0.00273 0.00071 0.00100 65 2PZ 0.00185 0.00466 0.00073 -0.00201 0.00062 66 3S -0.00944 0.02245 0.00563 0.00329 0.00284 67 3PX 0.01352 0.00239 0.00414 0.00265 0.00002 68 3PY 0.00174 0.00622 -0.00479 0.00069 0.00081 69 3PZ 0.00130 0.00384 0.00073 -0.00308 0.00050 70 4XX 0.00195 0.00009 0.00067 0.00040 0.00009 71 4YY -0.00050 -0.00051 -0.00041 0.00006 -0.00003 72 4ZZ -0.00057 -0.00073 -0.00011 -0.00031 -0.00005 73 4XY 0.00030 0.00012 0.00024 0.00004 -0.00010 74 4XZ 0.00019 0.00008 0.00004 0.00029 -0.00005 75 4YZ 0.00003 0.00005 0.00000 0.00006 0.00001 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S -0.00004 -0.00008 -0.00002 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00001 0.00003 -0.00004 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S -0.00003 0.00004 -0.00001 0.00001 0.00000 82 9 H 1S -0.00048 -0.00026 -0.00006 -0.00021 0.00000 83 2S -0.00274 -0.00103 -0.00025 0.00002 -0.00005 84 10 H 1S -0.00261 -0.00141 -0.00309 -0.00012 -0.00001 85 2S -0.00865 -0.00316 -0.01247 -0.00019 -0.00037 86 11 H 1S -0.00249 -0.00169 -0.00108 -0.00148 -0.00001 87 2S -0.00873 -0.00431 -0.00282 -0.00765 -0.00027 88 12 H 1S 0.03555 0.00001 0.00019 0.06029 -0.00103 89 2S 0.01386 0.00000 0.00015 0.06220 -0.00249 90 13 H 1S 0.03549 0.00043 0.05402 0.00713 -0.00105 91 2S 0.01359 0.00039 0.05417 0.00757 -0.00245 92 14 H 1S -0.00135 -0.00215 -0.00222 0.00001 0.00000 93 2S -0.00420 -0.00554 -0.00965 0.00006 -0.00028 94 15 H 1S -0.00138 -0.00202 -0.00025 -0.00218 -0.00001 95 2S -0.00426 -0.00498 -0.00092 -0.00927 -0.00034 96 16 H 1S -0.00170 -0.00235 -0.00002 0.00002 0.00010 97 2S -0.00469 -0.00998 -0.00006 0.00006 0.00062 98 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2S -0.00009 -0.00004 -0.00005 -0.00003 0.00000 100 2PX -0.00036 0.00026 -0.00022 -0.00009 0.00000 101 2PY -0.00001 -0.00011 0.00000 -0.00003 0.00000 102 2PZ 0.00000 0.00003 0.00001 0.00003 0.00000 103 3S -0.00046 -0.00042 -0.00031 -0.00010 0.00000 104 3PX -0.00160 0.00056 -0.00047 -0.00012 0.00001 105 3PY 0.00006 0.00003 -0.00021 -0.00008 -0.00003 106 3PZ -0.00006 -0.00005 0.00003 0.00027 0.00000 107 4XX 0.00001 0.00001 0.00001 0.00000 0.00000 108 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 110 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 111 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 18 H 1S -0.00001 -0.00002 -0.00001 0.00001 0.00000 114 2S -0.00020 -0.00025 0.00001 0.00013 0.00000 115 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00007 -0.00006 0.00007 0.00001 0.00000 117 20 H 1S -0.00013 0.00031 -0.00029 -0.00001 0.00000 118 2S 0.00006 0.00213 -0.00044 -0.00005 -0.00002 56 57 58 59 60 56 4YY 0.00181 57 4ZZ -0.00023 0.00204 58 4XY 0.00000 0.00000 0.00077 59 4XZ 0.00000 0.00000 0.00000 0.00052 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00051 61 5 C 1S 0.00000 0.00000 -0.00003 -0.00002 0.00000 62 2S -0.00023 -0.00024 0.00062 0.00040 0.00006 63 2PX -0.00042 -0.00036 0.00110 0.00067 0.00014 64 2PY -0.00004 -0.00006 0.00010 0.00019 0.00000 65 2PZ 0.00003 0.00002 0.00020 0.00030 0.00005 66 3S -0.00088 -0.00097 0.00037 0.00024 0.00004 67 3PX -0.00055 -0.00058 0.00017 0.00010 0.00004 68 3PY -0.00037 -0.00018 0.00022 0.00006 0.00000 69 3PZ -0.00003 -0.00028 0.00006 0.00031 0.00004 70 4XX -0.00004 -0.00005 -0.00007 -0.00003 0.00000 71 4YY 0.00002 -0.00001 0.00000 -0.00002 0.00000 72 4ZZ -0.00001 0.00003 -0.00001 -0.00001 0.00000 73 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00000 74 4XZ -0.00002 -0.00001 0.00002 -0.00001 -0.00001 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00001 0.00006 0.00000 0.00000 0.00000 84 10 H 1S 0.00010 0.00000 0.00004 0.00000 0.00000 85 2S 0.00113 -0.00020 0.00006 -0.00001 -0.00002 86 11 H 1S -0.00001 0.00005 0.00000 0.00005 0.00003 87 2S -0.00027 0.00090 -0.00004 0.00014 0.00011 88 12 H 1S -0.00095 0.00793 0.00000 0.00000 0.00009 89 2S -0.00282 0.00744 0.00000 0.00000 0.00003 90 13 H 1S 0.00620 -0.00089 0.00013 0.00001 0.00165 91 2S 0.00640 -0.00229 0.00003 0.00000 0.00035 92 14 H 1S 0.00005 0.00000 0.00006 0.00000 0.00000 93 2S 0.00077 -0.00019 0.00022 -0.00001 -0.00001 94 15 H 1S 0.00000 0.00005 0.00000 0.00006 0.00001 95 2S -0.00018 0.00080 -0.00002 0.00019 0.00006 96 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S -0.00011 -0.00012 0.00001 -0.00001 0.00000 98 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 3S 0.00001 -0.00001 0.00000 0.00000 0.00000 104 3PX 0.00001 -0.00001 0.00001 0.00000 0.00000 105 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 106 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 108 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S 0.00000 0.00000 0.00000 0.00000 0.00000 115 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00000 0.00000 0.00000 0.00000 117 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00001 0.00001 0.00001 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05069 62 2S -0.01168 0.30025 63 2PX 0.00000 0.00000 0.38913 64 2PY 0.00000 0.00000 0.00000 0.39726 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.39855 66 3S -0.03305 0.22758 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.10445 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.10569 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.10631 70 4XX -0.00134 -0.00253 0.00000 0.00000 0.00000 71 4YY -0.00144 -0.00046 0.00000 0.00000 0.00000 72 4ZZ -0.00145 -0.00026 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 85 2S 0.00001 -0.00025 -0.00052 0.00028 -0.00001 86 11 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 87 2S 0.00000 -0.00014 -0.00030 0.00003 0.00015 88 12 H 1S 0.00000 -0.00014 -0.00017 -0.00004 -0.00028 89 2S 0.00014 -0.00228 -0.00258 -0.00046 -0.00437 90 13 H 1S 0.00000 -0.00014 -0.00020 -0.00030 0.00000 91 2S 0.00014 -0.00234 -0.00298 -0.00428 0.00003 92 14 H 1S -0.00168 0.02726 0.00151 0.08228 0.01243 93 2S -0.00069 0.01170 0.00097 0.05283 0.00804 94 15 H 1S -0.00168 0.02724 0.00015 0.00016 0.09593 95 2S -0.00069 0.01169 0.00009 0.00010 0.06168 96 16 H 1S -0.00169 0.02757 0.05505 0.03155 0.01015 97 2S -0.00074 0.01207 0.03580 0.02024 0.00652 98 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 3S 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 108 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S 0.00000 0.00000 0.00000 0.00000 0.00000 115 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00000 0.00000 0.00000 0.00000 117 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 0.28062 67 3PX 0.00000 0.08813 68 3PY 0.00000 0.00000 0.08759 69 3PZ 0.00000 0.00000 0.00000 0.08828 70 4XX -0.00165 0.00000 0.00000 0.00000 0.00123 71 4YY 0.00004 0.00000 0.00000 0.00000 -0.00007 72 4ZZ 0.00037 0.00000 0.00000 0.00000 -0.00020 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00003 0.00003 0.00000 0.00002 0.00000 84 10 H 1S -0.00042 -0.00020 -0.00016 -0.00008 0.00000 85 2S -0.00216 -0.00054 0.00052 -0.00028 -0.00006 86 11 H 1S -0.00030 -0.00020 0.00004 -0.00021 0.00000 87 2S -0.00157 -0.00040 0.00023 -0.00014 -0.00006 88 12 H 1S -0.00261 -0.00168 -0.00056 -0.00196 -0.00001 89 2S -0.00849 -0.00489 -0.00142 -0.00765 -0.00033 90 13 H 1S -0.00264 -0.00178 -0.00238 -0.00004 -0.00001 91 2S -0.00851 -0.00526 -0.00826 -0.00004 -0.00025 92 14 H 1S 0.03481 0.00101 0.05439 0.00819 -0.00092 93 2S 0.01314 0.00095 0.05447 0.00804 -0.00222 94 15 H 1S 0.03498 0.00010 0.00010 0.06325 -0.00094 95 2S 0.01339 0.00009 0.00012 0.06316 -0.00241 96 16 H 1S 0.03212 0.03705 0.01997 0.00638 0.00208 97 2S 0.00811 0.03777 0.01983 0.00634 0.00280 98 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 101 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 3S 0.00000 0.00004 0.00002 0.00000 0.00000 104 3PX 0.00003 0.00009 0.00002 0.00000 0.00000 105 3PY -0.00002 -0.00004 0.00000 0.00000 0.00000 106 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 108 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S -0.00001 -0.00001 0.00000 0.00000 0.00000 115 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00000 0.00000 0.00000 0.00000 117 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 -0.00005 -0.00004 0.00000 0.00000 71 72 73 74 75 71 4YY 0.00140 72 4ZZ -0.00018 0.00179 73 4XY 0.00000 0.00000 0.00103 74 4XZ 0.00000 0.00000 0.00000 0.00050 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00048 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00006 -0.00001 -0.00001 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00001 0.00005 0.00000 -0.00001 0.00000 88 12 H 1S -0.00001 0.00005 0.00000 0.00006 0.00001 89 2S -0.00017 0.00081 -0.00002 0.00022 0.00006 90 13 H 1S 0.00006 0.00000 0.00007 0.00000 0.00000 91 2S 0.00076 -0.00019 0.00024 -0.00001 -0.00001 92 14 H 1S 0.00544 -0.00076 0.00031 0.00006 0.00167 93 2S 0.00525 -0.00177 0.00009 0.00001 0.00035 94 15 H 1S -0.00087 0.00748 0.00000 0.00007 0.00005 95 2S -0.00245 0.00656 0.00000 0.00002 0.00001 96 16 H 1S -0.00012 -0.00078 0.00311 0.00100 0.00044 97 2S -0.00031 -0.00180 0.00066 0.00021 0.00010 98 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 3S 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 108 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S 0.00000 0.00000 0.00000 0.00000 0.00000 115 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00000 0.00000 0.00000 0.00000 117 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 H 1S 0.21219 77 2S 0.11065 0.14963 78 7 H 1S -0.00043 -0.00636 0.21231 79 2S -0.00635 -0.01718 0.11030 0.14823 80 8 H 1S -0.00043 -0.00654 -0.00043 -0.00647 0.21162 81 2S -0.00661 -0.01847 -0.00656 -0.01821 0.11061 82 9 H 1S -0.00001 -0.00050 -0.00001 -0.00051 0.00000 83 2S -0.00053 -0.00239 -0.00051 -0.00231 0.00038 84 10 H 1S 0.00000 0.00001 0.00000 0.00044 0.00000 85 2S 0.00000 0.00002 0.00045 0.00449 -0.00002 86 11 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 87 2S 0.00000 -0.00009 0.00000 -0.00025 0.00032 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2S 0.00000 -0.00015 0.00000 0.00011 0.00000 100 2PX 0.00000 0.00016 0.00000 0.00001 0.00000 101 2PY -0.00001 -0.00038 0.00000 0.00037 -0.00001 102 2PZ 0.00000 -0.00002 0.00000 0.00001 0.00000 103 3S -0.00031 -0.00135 0.00010 0.00173 -0.00042 104 3PX -0.00032 -0.00006 0.00000 0.00000 0.00011 105 3PY -0.00016 -0.00072 0.00018 0.00271 -0.00047 106 3PZ -0.00009 -0.00022 0.00001 0.00011 -0.00011 107 4XX 0.00000 0.00005 0.00000 0.00000 0.00000 108 4YY 0.00000 -0.00004 0.00000 -0.00001 0.00000 109 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 110 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 111 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 18 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 114 2S -0.00001 -0.00020 0.00000 -0.00005 0.00035 115 19 H 1S 0.00000 0.00034 0.00000 0.00001 0.00000 116 2S 0.00036 0.00367 0.00000 -0.00002 -0.00001 117 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00001 -0.00005 0.00000 -0.00018 0.00001 81 82 83 84 85 81 2S 0.15188 82 9 H 1S 0.00047 0.21778 83 2S 0.00504 0.12222 0.18222 84 10 H 1S -0.00002 -0.00001 -0.00054 0.21553 85 2S -0.00026 -0.00045 -0.00254 0.11786 0.17126 86 11 H 1S 0.00037 0.00000 0.00044 -0.00048 -0.00777 87 2S 0.00414 0.00047 0.00569 -0.00786 -0.02360 88 12 H 1S 0.00000 0.00000 0.00050 -0.00001 -0.00059 89 2S 0.00001 0.00048 0.00523 -0.00065 -0.00369 90 13 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00043 91 2S 0.00000 0.00001 -0.00025 0.00044 0.00503 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00043 93 2S 0.00000 0.00000 0.00000 0.00045 0.00456 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 95 2S 0.00000 0.00000 0.00001 -0.00002 -0.00036 96 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00001 0.00000 98 17 C 1S 0.00001 0.00000 0.00018 0.00000 0.00000 99 2S -0.00021 -0.00016 -0.00273 0.00000 0.00010 100 2PX 0.00007 -0.00002 -0.00029 0.00000 0.00009 101 2PY -0.00051 -0.00019 -0.00291 0.00000 0.00029 102 2PZ 0.00016 -0.00031 -0.00491 0.00000 0.00000 103 3S -0.00281 -0.00374 -0.01394 0.00009 0.00162 104 3PX 0.00060 -0.00026 -0.00076 0.00003 0.00057 105 3PY -0.00208 -0.00253 -0.00717 0.00019 0.00267 106 3PZ 0.00015 -0.00177 -0.00790 0.00001 0.00005 107 4XX 0.00000 0.00000 -0.00012 0.00000 -0.00001 108 4YY -0.00007 -0.00002 -0.00044 0.00000 0.00000 109 4ZZ 0.00005 0.00007 0.00095 0.00000 0.00000 110 4XY 0.00000 0.00000 -0.00001 0.00000 -0.00001 111 4XZ 0.00000 0.00001 0.00002 0.00000 0.00000 112 4YZ -0.00001 0.00007 0.00021 0.00000 0.00000 113 18 H 1S 0.00036 0.00000 0.00039 0.00000 0.00001 114 2S 0.00417 0.00047 0.00509 0.00000 -0.00001 115 19 H 1S -0.00001 -0.00001 -0.00049 0.00000 0.00000 116 2S -0.00020 -0.00045 -0.00223 0.00000 -0.00017 117 20 H 1S 0.00000 -0.00001 -0.00054 0.00000 0.00000 118 2S -0.00004 -0.00053 -0.00233 0.00000 -0.00004 86 87 88 89 90 86 11 H 1S 0.21473 87 2S 0.11791 0.17421 88 12 H 1S 0.00000 0.00043 0.21495 89 2S 0.00044 0.00520 0.11653 0.16610 90 13 H 1S -0.00001 -0.00073 -0.00049 -0.00786 0.21569 91 2S -0.00075 -0.00421 -0.00791 -0.02412 0.11473 92 14 H 1S 0.00000 -0.00001 -0.00001 -0.00058 0.00000 93 2S -0.00002 -0.00035 -0.00061 -0.00335 0.00042 94 15 H 1S 0.00000 0.00034 0.00000 0.00037 -0.00001 95 2S 0.00038 0.00398 0.00042 0.00449 -0.00061 96 16 H 1S 0.00000 0.00000 -0.00001 -0.00045 -0.00001 97 2S 0.00000 -0.00005 -0.00043 -0.00181 -0.00044 98 17 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 99 2S 0.00000 -0.00023 0.00000 0.00000 0.00000 100 2PX 0.00000 -0.00012 0.00000 0.00001 -0.00001 101 2PY -0.00001 -0.00051 0.00000 -0.00001 0.00000 102 2PZ 0.00000 0.00023 0.00000 -0.00001 0.00000 103 3S -0.00056 -0.00383 -0.00002 -0.00038 -0.00006 104 3PX -0.00002 -0.00019 -0.00003 -0.00020 -0.00006 105 3PY -0.00054 -0.00255 0.00000 -0.00013 0.00000 106 3PZ -0.00014 0.00022 0.00001 0.00007 -0.00001 107 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 108 4YY 0.00000 -0.00004 0.00000 0.00000 0.00000 109 4ZZ 0.00000 0.00006 0.00000 0.00000 0.00000 110 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 111 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 113 18 H 1S 0.00000 0.00044 0.00000 0.00000 0.00000 114 2S 0.00044 0.00487 0.00000 0.00008 0.00001 115 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00001 -0.00004 0.00000 -0.00003 0.00000 117 20 H 1S 0.00000 -0.00001 0.00000 0.00002 -0.00001 118 2S 0.00001 -0.00002 0.00004 0.00038 0.00031 91 92 93 94 95 91 2S 0.16067 92 14 H 1S 0.00036 0.21182 93 2S 0.00441 0.11006 0.14812 94 15 H 1S -0.00058 -0.00043 -0.00665 0.21177 95 2S -0.00334 -0.00666 -0.01918 0.11002 0.14795 96 16 H 1S -0.00045 -0.00043 -0.00651 -0.00042 -0.00649 97 2S -0.00164 -0.00644 -0.01801 -0.00646 -0.01804 98 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2S 0.00005 0.00000 0.00000 0.00000 0.00000 100 2PX 0.00032 0.00000 0.00000 0.00000 0.00000 101 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 103 3S 0.00062 0.00000 0.00000 0.00000 0.00000 104 3PX 0.00167 0.00000 0.00000 0.00000 -0.00001 105 3PY -0.00001 0.00000 0.00001 0.00000 0.00000 106 3PZ -0.00005 0.00000 0.00000 0.00000 0.00000 107 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 108 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 110 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 18 H 1S 0.00004 0.00000 0.00000 0.00000 0.00000 114 2S 0.00026 0.00000 0.00000 0.00000 0.00000 115 19 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 116 2S -0.00009 0.00000 0.00000 0.00000 0.00000 117 20 H 1S 0.00024 0.00000 0.00000 0.00000 0.00000 118 2S 0.00262 0.00000 0.00000 0.00000 0.00001 96 97 98 99 100 96 16 H 1S 0.21207 97 2S 0.11030 0.14685 98 17 C 1S 0.00000 0.00000 2.05113 99 2S 0.00000 0.00000 -0.01173 0.29993 100 2PX 0.00000 0.00000 0.00000 0.00000 0.39955 101 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 3S 0.00000 0.00000 -0.03370 0.23313 0.00000 104 3PX 0.00000 0.00000 0.00000 0.00000 0.10608 105 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XX 0.00000 0.00000 -0.00146 -0.00010 0.00000 108 4YY 0.00000 0.00000 -0.00133 -0.00266 0.00000 109 4ZZ 0.00000 0.00000 -0.00144 -0.00053 0.00000 110 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 18 H 1S 0.00000 0.00000 -0.00166 0.02692 0.00007 114 2S 0.00000 0.00000 -0.00059 0.01069 0.00004 115 19 H 1S 0.00000 0.00000 -0.00168 0.02742 0.07885 116 2S 0.00000 0.00000 -0.00066 0.01147 0.05091 117 20 H 1S 0.00000 0.00000 -0.00170 0.02751 0.04218 118 2S 0.00000 0.00000 -0.00063 0.01118 0.02622 101 102 103 104 105 101 2PY 0.39099 102 2PZ 0.00000 0.39564 103 3S 0.00000 0.00000 0.30384 104 3PX 0.00000 0.00000 0.00000 0.08756 105 3PY 0.10754 0.00000 0.00000 0.00000 0.09467 106 3PZ 0.00000 0.10547 0.00000 0.00000 0.00000 107 4XX 0.00000 0.00000 -0.00004 0.00000 0.00000 108 4YY 0.00000 0.00000 -0.00152 0.00000 0.00000 109 4ZZ 0.00000 0.00000 -0.00004 0.00000 0.00000 110 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 18 H 1S -0.00001 0.09563 0.03527 0.00004 -0.00001 114 2S 0.00000 0.06205 0.00927 0.00006 0.00000 115 19 H 1S 0.00669 0.01092 0.03281 0.05179 0.00454 116 2S 0.00458 0.00697 0.00759 0.05203 0.00491 117 20 H 1S 0.04647 0.00832 0.03335 0.02747 0.03152 118 2S 0.02971 0.00532 0.00780 0.02658 0.03124 106 107 108 109 110 106 3PZ 0.08767 107 4XX 0.00000 0.00126 108 4YY 0.00000 -0.00001 0.00109 109 4ZZ 0.00000 -0.00019 -0.00021 0.00187 110 4XY 0.00000 0.00000 0.00000 0.00000 0.00127 111 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 18 H 1S 0.06278 -0.00085 -0.00096 0.00756 0.00000 114 2S 0.06309 -0.00243 -0.00256 0.00680 0.00000 115 19 H 1S 0.00678 0.00478 -0.00084 -0.00078 0.00109 116 2S 0.00656 0.00465 -0.00171 -0.00178 0.00027 117 20 H 1S 0.00531 0.00058 0.00129 -0.00084 0.00354 118 2S 0.00512 0.00063 0.00201 -0.00199 0.00077 111 112 113 114 115 111 4XZ 0.00040 112 4YZ 0.00000 0.00048 113 18 H 1S 0.00002 0.00000 0.21149 114 2S 0.00001 0.00000 0.11071 0.15227 115 19 H 1S 0.00136 0.00017 -0.00042 -0.00659 0.21214 116 2S 0.00029 0.00003 -0.00649 -0.01837 0.11056 117 20 H 1S 0.00049 0.00070 -0.00043 -0.00656 -0.00044 118 2S 0.00010 0.00014 -0.00657 -0.01825 -0.00629 116 117 118 116 2S 0.14903 117 20 H 1S -0.00645 0.21271 118 2S -0.01726 0.10859 0.14436 Gross orbital populations: 1 1 1 C 1S 1.99193 2 2S 0.67823 3 2PX 0.70403 4 2PY 0.70460 5 2PZ 0.70990 6 3S 0.63653 7 3PX 0.31906 8 3PY 0.32181 9 3PZ 0.34823 10 4XX 0.00299 11 4YY 0.00328 12 4ZZ 0.00687 13 4XY 0.00601 14 4XZ 0.00409 15 4YZ 0.00434 16 2 C 1S 1.99236 17 2S 0.68181 18 2PX 0.68745 19 2PY 0.68316 20 2PZ 0.70602 21 3S 0.56155 22 3PX 0.22839 23 3PY 0.21874 24 3PZ 0.28308 25 4XX -0.00323 26 4YY -0.00339 27 4ZZ 0.00838 28 4XY 0.01084 29 4XZ 0.00486 30 4YZ 0.00506 31 3 C 1S 1.99215 32 2S 0.68143 33 2PX 0.69304 34 2PY 0.69977 35 2PZ 0.70404 36 3S 0.59593 37 3PX 0.23714 38 3PY 0.29759 39 3PZ 0.31253 40 4XX -0.00284 41 4YY 0.00463 42 4ZZ 0.00766 43 4XY 0.00720 44 4XZ 0.00497 45 4YZ 0.00326 46 4 C 1S 1.99210 47 2S 0.67976 48 2PX 0.68682 49 2PY 0.70477 50 2PZ 0.70829 51 3S 0.59292 52 3PX 0.24362 53 3PY 0.30322 54 3PZ 0.31624 55 4XX -0.00361 56 4YY 0.00480 57 4ZZ 0.00786 58 4XY 0.00735 59 4XZ 0.00491 60 4YZ 0.00396 61 5 C 1S 1.99188 62 2S 0.67727 63 2PX 0.69872 64 2PY 0.70934 65 2PZ 0.71098 66 3S 0.63503 67 3PX 0.30228 68 3PY 0.34182 69 3PZ 0.34694 70 4XX -0.00008 71 4YY 0.00479 72 4ZZ 0.00712 73 4XY 0.00799 74 4XZ 0.00411 75 4YZ 0.00360 76 6 H 1S 0.52739 77 2S 0.33440 78 7 H 1S 0.52757 79 2S 0.33389 80 8 H 1S 0.52654 81 2S 0.33572 82 9 H 1S 0.53484 83 2S 0.34655 84 10 H 1S 0.53190 85 2S 0.34467 86 11 H 1S 0.53066 87 2S 0.34737 88 12 H 1S 0.53120 89 2S 0.33995 90 13 H 1S 0.53239 91 2S 0.33291 92 14 H 1S 0.52699 93 2S 0.33221 94 15 H 1S 0.52689 95 2S 0.33189 96 16 H 1S 0.52718 97 2S 0.33206 98 17 C 1S 1.99191 99 2S 0.67740 100 2PX 0.71205 101 2PY 0.70067 102 2PZ 0.70710 103 3S 0.63684 104 3PX 0.34778 105 3PY 0.29911 106 3PZ 0.34428 107 4XX 0.00494 108 4YY -0.00098 109 4ZZ 0.00693 110 4XY 0.00948 111 4XZ 0.00301 112 4YZ 0.00401 113 18 H 1S 0.52631 114 2S 0.33675 115 19 H 1S 0.52725 116 2S 0.33393 117 20 H 1S 0.52821 118 2S 0.32756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.110843 0.378409 -0.046630 0.004017 -0.000134 0.367912 2 C 0.378409 4.835334 0.390287 -0.032827 0.003571 -0.028381 3 C -0.046630 0.390287 5.008556 0.386898 -0.041785 0.004711 4 C 0.004017 -0.032827 0.386898 4.959471 0.370597 -0.000140 5 C -0.000134 0.003571 -0.041785 0.370597 5.067185 0.000002 6 H 0.367912 -0.028381 0.004711 -0.000140 0.000002 0.583118 7 H 0.369587 -0.029785 -0.004304 0.000006 -0.000003 -0.030313 8 H 0.371720 -0.033983 -0.006001 0.000016 0.000000 -0.032059 9 H -0.046113 0.378613 -0.048862 -0.005551 0.000029 -0.003428 10 H -0.004868 -0.037518 0.369052 -0.042092 -0.003839 0.000029 11 H -0.003929 -0.037632 0.364776 -0.040533 -0.002849 -0.000088 12 H 0.000072 -0.003613 -0.041793 0.376299 -0.038747 0.000000 13 H 0.000015 -0.004650 -0.037877 0.376788 -0.038304 0.000003 14 H -0.000005 -0.000018 -0.004661 -0.034733 0.377158 0.000000 15 H 0.000001 0.000057 -0.004287 -0.034879 0.377406 0.000000 16 H 0.000002 -0.000125 0.004067 -0.027662 0.371477 0.000000 17 C -0.054427 0.381019 -0.048010 -0.004323 0.000146 -0.003672 18 H -0.005196 -0.034863 -0.005931 -0.000357 -0.000026 -0.000224 19 H -0.004500 -0.029940 0.004897 0.000108 0.000000 0.004372 20 H 0.005125 -0.028874 -0.004598 0.001937 -0.000096 -0.000045 7 8 9 10 11 12 1 C 0.369587 0.371720 -0.046113 -0.004868 -0.003929 0.000072 2 C -0.029785 -0.033983 0.378613 -0.037518 -0.037632 -0.003613 3 C -0.004304 -0.006001 -0.048862 0.369052 0.364776 -0.041793 4 C 0.000006 0.000016 -0.005551 -0.042092 -0.040533 0.376299 5 C -0.000003 0.000000 0.000029 -0.003839 -0.002849 -0.038747 6 H -0.030313 -0.032059 -0.003428 0.000029 -0.000088 0.000000 7 H 0.581132 -0.031668 -0.003334 0.005367 -0.000270 -0.000004 8 H -0.031668 0.584719 0.005884 -0.000289 0.004827 0.000009 9 H -0.003334 0.005884 0.644436 -0.003540 0.006607 0.006209 10 H 0.005367 -0.000289 -0.003540 0.622509 -0.039712 -0.004937 11 H -0.000270 0.004827 0.006607 -0.039712 0.624750 0.006070 12 H -0.000004 0.000009 0.006209 -0.004937 0.006070 0.614108 13 H 0.000001 0.000001 -0.000274 0.005899 -0.005689 -0.040378 14 H 0.000000 0.000000 0.000002 0.005436 -0.000378 -0.004551 15 H 0.000000 -0.000001 0.000009 -0.000400 0.004692 0.005277 16 H 0.000000 0.000000 0.000000 0.000008 -0.000048 -0.002689 17 C 0.005297 -0.005538 -0.048665 0.005678 -0.008257 -0.000683 18 H -0.000048 0.004880 0.005946 -0.000008 0.005748 0.000078 19 H -0.000016 -0.000223 -0.003182 -0.000171 -0.000036 -0.000030 20 H -0.000185 -0.000038 -0.003404 -0.000044 -0.000021 0.000448 13 14 15 16 17 18 1 C 0.000015 -0.000005 0.000001 0.000002 -0.054427 -0.005196 2 C -0.004650 -0.000018 0.000057 -0.000125 0.381019 -0.034863 3 C -0.037877 -0.004661 -0.004287 0.004067 -0.048010 -0.005931 4 C 0.376788 -0.034733 -0.034879 -0.027662 -0.004323 -0.000357 5 C -0.038304 0.377158 0.377406 0.371477 0.000146 -0.000026 6 H 0.000003 0.000000 0.000000 0.000000 -0.003672 -0.000224 7 H 0.000001 0.000000 0.000000 0.000000 0.005297 -0.000048 8 H 0.000001 0.000000 -0.000001 0.000000 -0.005538 0.004880 9 H -0.000274 0.000002 0.000009 0.000000 -0.048665 0.005946 10 H 0.005899 0.005436 -0.000400 0.000008 0.005678 -0.000008 11 H -0.005689 -0.000378 0.004692 -0.000048 -0.008257 0.005748 12 H -0.040378 -0.004551 0.005277 -0.002689 -0.000683 0.000078 13 H 0.605820 0.005195 -0.004532 -0.002527 0.002436 0.000305 14 H 0.005195 0.580056 -0.032922 -0.031379 0.000001 0.000000 15 H -0.004532 -0.032922 0.579772 -0.031417 -0.000011 0.000001 16 H -0.002527 -0.031379 -0.031417 0.579523 0.000004 0.000000 17 C 0.002436 0.000001 -0.000011 0.000004 5.111879 0.371251 18 H 0.000305 0.000000 0.000001 0.000000 0.371251 0.585189 19 H -0.000091 0.000000 0.000000 0.000000 0.370008 -0.031869 20 H 0.003157 0.000001 0.000008 0.000005 0.370400 -0.031809 19 20 1 C -0.004500 0.005125 2 C -0.029940 -0.028874 3 C 0.004897 -0.004598 4 C 0.000108 0.001937 5 C 0.000000 -0.000096 6 H 0.004372 -0.000045 7 H -0.000016 -0.000185 8 H -0.000223 -0.000038 9 H -0.003182 -0.003404 10 H -0.000171 -0.000044 11 H -0.000036 -0.000021 12 H -0.000030 0.000448 13 H -0.000091 0.003157 14 H 0.000000 0.000001 15 H 0.000000 0.000008 16 H 0.000000 0.000005 17 C 0.370008 0.370400 18 H -0.031869 -0.031809 19 H 0.582290 -0.030439 20 H -0.030439 0.574244 Mulliken atomic charges: 1 1 C -0.441901 2 C -0.065080 3 C -0.238506 4 C -0.253038 5 C -0.441788 6 H 0.138204 7 H 0.138542 8 H 0.137746 9 H 0.118617 10 H 0.123439 11 H 0.121973 12 H 0.128854 13 H 0.134702 14 H 0.140797 15 H 0.141225 16 H 0.140762 17 C -0.444533 18 H 0.136935 19 H 0.138823 20 H 0.144227 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.027410 2 C 0.053537 3 C 0.006906 4 C 0.010518 5 C -0.019004 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.024547 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 908.6087 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0155 Y= 0.0333 Z= -0.0786 Tot= 0.0868 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1044 YY= -41.7321 ZZ= -41.1470 XY= -0.0399 XZ= -0.0411 YZ= 0.1563 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4432 YY= -0.0709 ZZ= 0.5142 XY= -0.0399 XZ= -0.0411 YZ= 0.1563 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6528 YYY= -0.7598 ZZZ= 0.8669 XYY= -1.5380 XXY= 1.9077 XXZ= -1.5460 XZZ= -0.0296 YZZ= -0.1023 YYZ= -1.1228 XYZ= -0.3626 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -914.3050 YYYY= -249.6495 ZZZZ= -97.0391 XXXY= 0.0880 XXXZ= -0.9787 YYYX= -0.8329 YYYZ= 1.4457 ZZZX= 0.3761 ZZZY= -0.2458 XXYY= -195.5405 XXZZ= -168.0431 YYZZ= -59.5610 XXYZ= -0.6078 YYXZ= -0.2263 ZZXY= -0.1479 N-N= 2.525577051559D+02 E-N=-1.052034611223D+03 KE= 2.346281824833D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.18308 15.88865 2 (A)--O -10.17578 15.88521 3 (A)--O -10.17246 15.88537 4 (A)--O -10.17016 15.88276 5 (A)--O -10.16811 15.88306 6 (A)--O -10.16810 15.88201 7 (A)--O -0.80550 1.30294 8 (A)--O -0.75519 1.34273 9 (A)--O -0.67622 1.32577 10 (A)--O -0.66929 1.37250 11 (A)--O -0.58796 1.32940 12 (A)--O -0.55161 1.19994 13 (A)--O -0.46603 0.89056 14 (A)--O -0.43951 0.94101 15 (A)--O -0.43384 0.96952 16 (A)--O -0.41201 1.03180 17 (A)--O -0.39199 1.04676 18 (A)--O -0.37764 1.00964 19 (A)--O -0.37402 1.08585 20 (A)--O -0.35932 1.13565 21 (A)--O -0.34333 1.15346 22 (A)--O -0.32925 1.12309 23 (A)--O -0.31445 1.11234 24 (A)--O -0.31138 1.24427 25 (A)--O -0.30444 1.38980 26 (A)--V 0.08741 0.89523 27 (A)--V 0.11080 0.94340 28 (A)--V 0.12372 0.85593 29 (A)--V 0.13033 0.93759 30 (A)--V 0.14993 0.98518 31 (A)--V 0.15866 1.09875 32 (A)--V 0.16475 0.96225 33 (A)--V 0.16978 1.05227 34 (A)--V 0.17940 1.03332 35 (A)--V 0.18661 0.98651 36 (A)--V 0.19451 0.97643 37 (A)--V 0.19903 0.98669 38 (A)--V 0.21730 1.04203 39 (A)--V 0.22072 1.03407 40 (A)--V 0.23743 1.56815 41 (A)--V 0.25187 1.40598 42 (A)--V 0.26761 1.53275 43 (A)--V 0.27450 1.39142 44 (A)--V 0.28681 1.52243 45 (A)--V 0.49574 1.65722 46 (A)--V 0.51295 1.70782 47 (A)--V 0.52151 1.81537 48 (A)--V 0.52447 1.74673 49 (A)--V 0.53652 1.71238 50 (A)--V 0.56102 1.69783 51 (A)--V 0.58363 1.90716 52 (A)--V 0.63040 2.37176 53 (A)--V 0.65726 2.46416 54 (A)--V 0.67822 2.63138 55 (A)--V 0.69170 2.18639 56 (A)--V 0.71859 2.28333 57 (A)--V 0.72983 2.35231 58 (A)--V 0.74489 2.33163 59 (A)--V 0.80745 2.50173 60 (A)--V 0.81563 2.52336 61 (A)--V 0.85668 2.51622 62 (A)--V 0.86919 2.59611 63 (A)--V 0.88638 2.52101 64 (A)--V 0.89958 2.57823 65 (A)--V 0.90311 2.52888 66 (A)--V 0.90745 2.60058 67 (A)--V 0.91673 2.37687 68 (A)--V 0.92241 2.46416 69 (A)--V 0.94287 2.56576 70 (A)--V 0.95322 2.57994 71 (A)--V 0.96873 2.61479 72 (A)--V 0.97036 2.60176 73 (A)--V 0.97264 2.14990 74 (A)--V 0.99829 2.57386 75 (A)--V 1.01140 2.42597 76 (A)--V 1.03438 2.45437 77 (A)--V 1.10312 2.20130 78 (A)--V 1.27633 2.33079 79 (A)--V 1.40884 2.53850 80 (A)--V 1.43319 2.58688 81 (A)--V 1.44492 2.42005 82 (A)--V 1.46320 2.42292 83 (A)--V 1.54729 2.73795 84 (A)--V 1.61267 2.62273 85 (A)--V 1.69320 2.86716 86 (A)--V 1.73432 2.91124 87 (A)--V 1.79057 3.03764 88 (A)--V 1.83990 2.96739 89 (A)--V 1.84508 3.06473 90 (A)--V 1.91002 3.29543 91 (A)--V 1.93407 3.18328 92 (A)--V 1.96618 3.30305 93 (A)--V 1.98386 3.24140 94 (A)--V 2.00320 3.32263 95 (A)--V 2.02057 3.32192 96 (A)--V 2.04083 3.34247 97 (A)--V 2.10146 3.40469 98 (A)--V 2.13962 3.44737 99 (A)--V 2.21114 3.55301 100 (A)--V 2.24161 3.59361 101 (A)--V 2.24919 3.60675 102 (A)--V 2.26291 3.61819 103 (A)--V 2.33382 3.69203 104 (A)--V 2.35721 3.70826 105 (A)--V 2.37878 3.72514 106 (A)--V 2.44821 3.83730 107 (A)--V 2.51804 4.06530 108 (A)--V 2.53293 3.87470 109 (A)--V 2.59275 4.17506 110 (A)--V 2.68791 4.27600 111 (A)--V 2.76853 4.31280 112 (A)--V 2.80163 4.34105 113 (A)--V 4.12371 10.16569 114 (A)--V 4.21504 10.25510 115 (A)--V 4.29134 10.29579 116 (A)--V 4.33823 10.35065 117 (A)--V 4.46893 10.40409 118 (A)--V 4.59379 10.49147 Total kinetic energy from orbitals= 2.346281824833D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002621 0.000004292 -0.000005749 2 6 -0.000006122 -0.000002110 -0.000005880 3 6 -0.000000591 0.000001236 0.000006136 4 6 0.000007911 0.000004923 0.000007240 5 6 0.000000493 -0.000008303 0.000009475 6 1 -0.000002718 0.000004330 -0.000011521 7 1 -0.000000247 0.000007372 -0.000006198 8 1 -0.000003100 0.000000459 -0.000006425 9 1 0.000000297 0.000009520 -0.000006687 10 1 0.000005361 0.000003903 0.000001238 11 1 -0.000001872 -0.000004915 0.000002313 12 1 -0.000001250 -0.000000725 0.000004049 13 1 0.000000214 -0.000003632 0.000003127 14 1 0.000009647 0.000002849 0.000009069 15 1 0.000000487 -0.000000981 0.000010584 16 1 0.000005479 -0.000000881 0.000016775 17 6 -0.000000411 -0.000001271 -0.000008746 18 1 -0.000003206 -0.000004906 -0.000004441 19 1 -0.000008231 -0.000002047 -0.000008825 20 1 -0.000004763 -0.000009115 -0.000005536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016775 RMS 0.000005857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003372 RMS 0.000001672 Search for a local minimum. Step number 1 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00280 0.00287 0.00304 0.00334 Eigenvalues --- 0.03185 0.03394 0.03462 0.04646 0.04697 Eigenvalues --- 0.04785 0.04880 0.05333 0.05398 0.05431 Eigenvalues --- 0.05465 0.05470 0.05488 0.08359 0.08768 Eigenvalues --- 0.12227 0.12525 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16668 0.17068 0.21893 0.21945 Eigenvalues --- 0.28369 0.28813 0.28859 0.28975 0.29180 Eigenvalues --- 0.33520 0.33532 0.33662 0.33716 0.33869 Eigenvalues --- 0.33903 0.33940 0.34003 0.34006 0.34054 Eigenvalues --- 0.34062 0.34062 0.34118 0.342131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.26878519D-08. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00099602 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90298 0.00000 0.00000 0.00000 0.00000 2.90297 R2 2.07226 0.00000 0.00000 0.00000 0.00000 2.07226 R3 2.07239 0.00000 0.00000 0.00000 0.00000 2.07239 R4 2.07495 0.00000 0.00000 0.00000 0.00000 2.07494 R5 2.91338 0.00000 0.00000 -0.00001 -0.00001 2.91338 R6 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 R7 2.90395 0.00000 0.00000 0.00000 0.00000 2.90395 R8 2.90055 0.00000 0.00000 0.00000 0.00000 2.90056 R9 2.07904 0.00000 0.00000 0.00000 0.00000 2.07904 R10 2.08127 0.00000 0.00000 0.00000 0.00000 2.08126 R11 2.89629 0.00000 0.00000 -0.00001 -0.00001 2.89628 R12 2.07811 0.00000 0.00000 0.00000 0.00000 2.07811 R13 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 R14 2.07325 0.00000 0.00000 0.00000 0.00000 2.07325 R15 2.07320 0.00000 0.00000 0.00000 0.00000 2.07320 R16 2.07131 0.00000 0.00000 0.00000 0.00000 2.07131 R17 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R18 2.07225 0.00000 0.00000 0.00000 0.00000 2.07225 R19 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A1 1.94310 0.00000 0.00000 -0.00001 -0.00001 1.94309 A2 1.94426 0.00000 0.00000 0.00001 0.00001 1.94427 A3 1.93569 0.00000 0.00000 0.00001 0.00001 1.93570 A4 1.88223 0.00000 0.00000 -0.00001 -0.00001 1.88222 A5 1.87735 0.00000 0.00000 -0.00001 -0.00001 1.87734 A6 1.87828 0.00000 0.00000 0.00000 0.00000 1.87828 A7 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A8 1.87991 0.00000 0.00000 0.00001 0.00001 1.87992 A9 1.92767 0.00000 0.00000 0.00001 0.00001 1.92769 A10 1.87721 0.00000 0.00000 -0.00002 -0.00002 1.87719 A11 1.96479 0.00000 0.00000 0.00000 0.00000 1.96479 A12 1.88203 0.00000 0.00000 0.00000 0.00000 1.88204 A13 2.01461 0.00000 0.00000 0.00000 0.00000 2.01462 A14 1.89289 0.00000 0.00000 -0.00002 -0.00002 1.89287 A15 1.90121 0.00000 0.00000 0.00000 0.00000 1.90120 A16 1.89271 0.00000 0.00000 0.00001 0.00001 1.89272 A17 1.90717 0.00000 0.00000 0.00000 0.00000 1.90717 A18 1.84802 0.00000 0.00000 0.00001 0.00001 1.84803 A19 1.96911 0.00000 0.00000 0.00000 0.00000 1.96911 A20 1.90544 0.00000 0.00000 -0.00001 -0.00001 1.90543 A21 1.92039 0.00000 0.00000 -0.00002 -0.00002 1.92037 A22 1.90905 0.00000 0.00000 0.00001 0.00001 1.90906 A23 1.90375 0.00000 0.00000 0.00001 0.00001 1.90377 A24 1.85244 0.00000 0.00000 0.00000 0.00000 1.85243 A25 1.94107 0.00000 0.00000 0.00001 0.00001 1.94108 A26 1.94041 0.00000 0.00000 0.00001 0.00001 1.94042 A27 1.94510 0.00000 0.00000 0.00000 0.00000 1.94511 A28 1.87558 0.00000 0.00000 -0.00001 -0.00001 1.87557 A29 1.87947 0.00000 0.00000 -0.00001 -0.00001 1.87946 A30 1.87907 0.00000 0.00000 -0.00001 -0.00001 1.87906 A31 1.93338 0.00000 0.00000 0.00000 0.00000 1.93338 A32 1.93626 0.00000 0.00000 -0.00001 -0.00001 1.93625 A33 1.95783 0.00000 0.00000 0.00001 0.00001 1.95785 A34 1.87698 0.00000 0.00000 0.00000 0.00000 1.87697 A35 1.88020 0.00000 0.00000 0.00000 0.00000 1.88020 A36 1.87593 0.00000 0.00000 -0.00001 -0.00001 1.87592 D1 3.09895 0.00000 0.00000 -0.00004 -0.00004 3.09891 D2 1.05283 0.00000 0.00000 -0.00002 -0.00002 1.05281 D3 -0.99840 0.00000 0.00000 -0.00004 -0.00004 -0.99843 D4 0.99722 0.00000 0.00000 -0.00004 -0.00004 0.99718 D5 -1.04890 0.00000 0.00000 -0.00002 -0.00002 -1.04891 D6 -3.10012 0.00000 0.00000 -0.00004 -0.00004 -3.10015 D7 -1.09448 0.00000 0.00000 -0.00005 -0.00005 -1.09453 D8 -3.14060 0.00000 0.00000 -0.00003 -0.00003 -3.14063 D9 1.09136 0.00000 0.00000 -0.00004 -0.00004 1.09132 D10 -3.00143 0.00000 0.00000 -0.00115 -0.00115 -3.00258 D11 -0.87441 0.00000 0.00000 -0.00115 -0.00115 -0.87556 D12 1.12926 0.00000 0.00000 -0.00115 -0.00115 1.12811 D13 -0.95365 0.00000 0.00000 -0.00115 -0.00115 -0.95480 D14 1.17337 0.00000 0.00000 -0.00115 -0.00115 1.17222 D15 -3.10614 0.00000 0.00000 -0.00115 -0.00115 -3.10729 D16 1.11710 0.00000 0.00000 -0.00116 -0.00116 1.11593 D17 -3.03907 0.00000 0.00000 -0.00116 -0.00116 -3.04023 D18 -1.03540 0.00000 0.00000 -0.00116 -0.00116 -1.03656 D19 -1.11953 0.00000 0.00000 -0.00073 -0.00073 -1.12026 D20 0.96374 0.00000 0.00000 -0.00074 -0.00074 0.96300 D21 3.06198 0.00000 0.00000 -0.00075 -0.00075 3.06123 D22 1.04582 0.00000 0.00000 -0.00073 -0.00073 1.04510 D23 3.12909 0.00000 0.00000 -0.00073 -0.00073 3.12836 D24 -1.05585 0.00000 0.00000 -0.00074 -0.00074 -1.05660 D25 3.11374 0.00000 0.00000 -0.00075 -0.00075 3.11299 D26 -1.08618 0.00000 0.00000 -0.00076 -0.00076 -1.08694 D27 1.01206 0.00000 0.00000 -0.00077 -0.00077 1.01129 D28 3.07571 0.00000 0.00000 -0.00071 -0.00071 3.07500 D29 0.94927 0.00000 0.00000 -0.00072 -0.00072 0.94855 D30 -1.07709 0.00000 0.00000 -0.00070 -0.00070 -1.07779 D31 0.94860 0.00000 0.00000 -0.00070 -0.00070 0.94790 D32 -1.17784 0.00000 0.00000 -0.00071 -0.00071 -1.17855 D33 3.07898 0.00000 0.00000 -0.00069 -0.00069 3.07829 D34 -1.05813 0.00000 0.00000 -0.00071 -0.00071 -1.05884 D35 3.09862 0.00000 0.00000 -0.00072 -0.00072 3.09789 D36 1.07226 0.00000 0.00000 -0.00071 -0.00071 1.07155 D37 -1.04335 0.00000 0.00000 -0.00075 -0.00075 -1.04410 D38 1.04597 0.00000 0.00000 -0.00075 -0.00075 1.04522 D39 -3.14076 0.00000 0.00000 -0.00075 -0.00075 -3.14151 D40 1.08106 0.00000 0.00000 -0.00075 -0.00075 1.08030 D41 -3.11281 0.00000 0.00000 -0.00075 -0.00075 -3.11356 D42 -1.01635 0.00000 0.00000 -0.00075 -0.00075 -1.01710 D43 3.10012 0.00000 0.00000 -0.00074 -0.00074 3.09938 D44 -1.09375 0.00000 0.00000 -0.00074 -0.00074 -1.09449 D45 1.00271 0.00000 0.00000 -0.00074 -0.00074 1.00197 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003080 0.001800 NO RMS Displacement 0.000996 0.001200 YES Predicted change in Energy=-3.634393D-08 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5362 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0966 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0967 -DE/DX = 0.0 ! ! R4 R(1,8) 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5417 -DE/DX = 0.0 ! ! R6 R(2,9) 1.1015 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5367 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5349 -DE/DX = 0.0 ! ! R9 R(3,10) 1.1002 -DE/DX = 0.0 ! ! R10 R(3,11) 1.1014 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5327 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0997 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0977 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0971 -DE/DX = 0.0 ! ! R15 R(5,15) 1.0971 -DE/DX = 0.0 ! ! R16 R(5,16) 1.0961 -DE/DX = 0.0 ! ! R17 R(17,18) 1.0983 -DE/DX = 0.0 ! ! R18 R(17,19) 1.0966 -DE/DX = 0.0 ! ! R19 R(17,20) 1.0953 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.3314 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.3978 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.9071 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.8436 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.564 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.6176 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.5197 -DE/DX = 0.0 ! ! A8 A(1,2,9) 107.7108 -DE/DX = 0.0 ! ! A9 A(1,2,17) 110.4475 -DE/DX = 0.0 ! ! A10 A(3,2,9) 107.5562 -DE/DX = 0.0 ! ! A11 A(3,2,17) 112.5743 -DE/DX = 0.0 ! ! A12 A(9,2,17) 107.8326 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.4288 -DE/DX = 0.0 ! ! A14 A(2,3,10) 108.4546 -DE/DX = 0.0 ! ! A15 A(2,3,11) 108.9311 -DE/DX = 0.0 ! ! A16 A(4,3,10) 108.4445 -DE/DX = 0.0 ! ! A17 A(4,3,11) 109.2729 -DE/DX = 0.0 ! ! A18 A(10,3,11) 105.8837 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.8217 -DE/DX = 0.0 ! ! A20 A(3,4,12) 109.1738 -DE/DX = 0.0 ! ! A21 A(3,4,13) 110.03 -DE/DX = 0.0 ! ! A22 A(5,4,12) 109.3804 -DE/DX = 0.0 ! ! A23 A(5,4,13) 109.0769 -DE/DX = 0.0 ! ! A24 A(12,4,13) 106.1368 -DE/DX = 0.0 ! ! A25 A(4,5,14) 111.2154 -DE/DX = 0.0 ! ! A26 A(4,5,15) 111.1771 -DE/DX = 0.0 ! ! A27 A(4,5,16) 111.4461 -DE/DX = 0.0 ! ! A28 A(14,5,15) 107.4625 -DE/DX = 0.0 ! ! A29 A(14,5,16) 107.6856 -DE/DX = 0.0 ! ! A30 A(15,5,16) 107.663 -DE/DX = 0.0 ! ! A31 A(2,17,18) 110.7743 -DE/DX = 0.0 ! ! A32 A(2,17,19) 110.9394 -DE/DX = 0.0 ! ! A33 A(2,17,20) 112.1754 -DE/DX = 0.0 ! ! A34 A(18,17,19) 107.5428 -DE/DX = 0.0 ! ! A35 A(18,17,20) 107.7274 -DE/DX = 0.0 ! ! A36 A(19,17,20) 107.483 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 177.5566 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 60.3226 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -57.2038 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 57.1367 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) -60.0973 -DE/DX = 0.0 ! ! D6 D(7,1,2,17) -177.6237 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) -62.7092 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) -179.9432 -DE/DX = 0.0 ! ! D9 D(8,1,2,17) 62.5304 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -171.9692 -DE/DX = 0.0 ! ! D11 D(1,2,3,10) -50.1 -DE/DX = 0.0 ! ! D12 D(1,2,3,11) 64.7018 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -54.6399 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 67.2293 -DE/DX = 0.0 ! ! D15 D(9,2,3,11) -177.9689 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 64.0049 -DE/DX = 0.0 ! ! D17 D(17,2,3,10) -174.1258 -DE/DX = 0.0 ! ! D18 D(17,2,3,11) -59.3241 -DE/DX = 0.0 ! ! D19 D(1,2,17,18) -64.1444 -DE/DX = 0.0 ! ! D20 D(1,2,17,19) 55.218 -DE/DX = 0.0 ! ! D21 D(1,2,17,20) 175.4383 -DE/DX = 0.0 ! ! D22 D(3,2,17,18) 59.9213 -DE/DX = 0.0 ! ! D23 D(3,2,17,19) 179.2838 -DE/DX = 0.0 ! ! D24 D(3,2,17,20) -60.4959 -DE/DX = 0.0 ! ! D25 D(9,2,17,18) 178.4042 -DE/DX = 0.0 ! ! D26 D(9,2,17,19) -62.2334 -DE/DX = 0.0 ! ! D27 D(9,2,17,20) 57.9869 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 176.2254 -DE/DX = 0.0 ! ! D29 D(2,3,4,12) 54.3892 -DE/DX = 0.0 ! ! D30 D(2,3,4,13) -61.7126 -DE/DX = 0.0 ! ! D31 D(10,3,4,5) 54.3507 -DE/DX = 0.0 ! ! D32 D(10,3,4,12) -67.4854 -DE/DX = 0.0 ! ! D33 D(10,3,4,13) 176.4127 -DE/DX = 0.0 ! ! D34 D(11,3,4,5) -60.6262 -DE/DX = 0.0 ! ! D35 D(11,3,4,12) 177.5376 -DE/DX = 0.0 ! ! D36 D(11,3,4,13) 61.4358 -DE/DX = 0.0 ! ! D37 D(3,4,5,14) -59.7795 -DE/DX = 0.0 ! ! D38 D(3,4,5,15) 59.9297 -DE/DX = 0.0 ! ! D39 D(3,4,5,16) -179.9523 -DE/DX = 0.0 ! ! D40 D(12,4,5,14) 61.94 -DE/DX = 0.0 ! ! D41 D(12,4,5,15) -178.3507 -DE/DX = 0.0 ! ! D42 D(12,4,5,16) -58.2327 -DE/DX = 0.0 ! ! D43 D(13,4,5,14) 177.6236 -DE/DX = 0.0 ! ! D44 D(13,4,5,15) -62.6672 -DE/DX = 0.0 ! ! D45 D(13,4,5,16) 57.4509 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C6H14|PCUSER|09-Dec-2010|0||# B3LYP/ 6-31G* OPT POP=FULL GFPRINT FREQ=RAMAN||Isohexane (CH3CH(CH3)(CH2)2CH3 )||0,1|C,1.0245032536,1.9960663649,-0.8396857717|C,-0.0686982515,0.940 3990878,-0.6152926696|C,0.507683448,-0.2869147087,0.1184034402|C,-0.43 73686701,-1.4910953066,0.2313822195|C,0.2252073652,-2.7072214657,0.887 9291823|H,0.638965709,2.8568863029,-1.3990260518|H,1.8709876733,1.5824 103234,-1.4009505164|H,1.4112162205,2.369311717,0.1177978486|H,-0.4167 798555,0.6030172279,-1.6043553618|H,1.4203761268,-0.608624679,-0.40494 43791|H,0.8298828674,0.0181599692,1.1264258287|H,-0.7928519547,-1.7666 336174,-0.7721254341|H,-1.3307483933,-1.2152400134,0.8064322366|H,1.10 06003668,-3.0393707766,0.3160628716|H,0.5654964788,-2.4726554209,1.904 1899441|H,-0.4683698187,-3.5531967724,0.9564078893|C,-1.2683102861,1.5 578230994,0.1203555486|H,-0.980297711,1.8863530654,1.1280365832|H,-1.6 485881366,2.4347579652,-0.4171199498|H,-2.0979916772,0.8504822178,0.22 46164488||Version=x86-Win32-G03RevB.04|State=1-A|HF=-237.0847591|RMSD= 3.616e-009|RMSF=5.857e-006|Dipole=0.0195479,-0.0171722,-0.0221017|PG=C 01 [X(C6H14)]||@ We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark Job cpu time: 0 days 0 hours 2 minutes 26.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 09 16:20:35 2010. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1121,40=1,46=1/1,3,6; 2/40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1,69=2/1; 5/5=2,38=6/2; 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=1120,46=1/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,70=5,71=2,74=-5/1,2,3; 4/5=5,7=1,16=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=1120,46=1/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; ------------------------------- Isohexane (CH3CH(CH3)(CH2)2CH3) ------------------------------- Redundant internal coordinates taken from checkpoint file: gxx.chk Charge = 0 Multiplicity = 1 C,0,1.0245032536,1.9960663649,-0.8396857717 C,0,-0.0686982515,0.9403990878,-0.6152926696 C,0,0.507683448,-0.2869147087,0.1184034402 C,0,-0.4373686701,-1.4910953066,0.2313822195 C,0,0.2252073652,-2.7072214657,0.8879291823 H,0,0.638965709,2.8568863029,-1.3990260518 H,0,1.8709876733,1.5824103234,-1.4009505164 H,0,1.4112162205,2.369311717,0.1177978486 H,0,-0.4167798555,0.6030172279,-1.6043553618 H,0,1.4203761268,-0.608624679,-0.4049443791 H,0,0.8298828674,0.0181599692,1.1264258287 H,0,-0.7928519547,-1.7666336174,-0.7721254341 H,0,-1.3307483933,-1.2152400134,0.8064322366 H,0,1.1006003668,-3.0393707766,0.3160628716 H,0,0.5654964788,-2.4726554209,1.9041899441 H,0,-0.4683698187,-3.5531967724,0.9564078893 C,0,-1.2683102861,1.5578230994,0.1203555486 H,0,-0.980297711,1.8863530654,1.1280365832 H,0,-1.6485881366,2.4347579652,-0.4171199498 H,0,-2.0979916772,0.8504822178,0.2246164488 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5362 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0966 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0967 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.098 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5417 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.1015 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.5367 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5349 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.1002 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.1014 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5327 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.0997 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.0977 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0971 calculate D2E/DX2 analytically ! ! R15 R(5,15) 1.0971 calculate D2E/DX2 analytically ! ! R16 R(5,16) 1.0961 calculate D2E/DX2 analytically ! ! R17 R(17,18) 1.0983 calculate D2E/DX2 analytically ! ! R18 R(17,19) 1.0966 calculate D2E/DX2 analytically ! ! R19 R(17,20) 1.0953 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.3314 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 111.3978 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 110.9071 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 107.8436 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 107.564 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 107.6176 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.5197 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 107.7108 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 110.4475 calculate D2E/DX2 analytically ! ! A10 A(3,2,9) 107.5562 calculate D2E/DX2 analytically ! ! A11 A(3,2,17) 112.5743 calculate D2E/DX2 analytically ! ! A12 A(9,2,17) 107.8326 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 115.4288 calculate D2E/DX2 analytically ! ! A14 A(2,3,10) 108.4546 calculate D2E/DX2 analytically ! ! A15 A(2,3,11) 108.9311 calculate D2E/DX2 analytically ! ! A16 A(4,3,10) 108.4445 calculate D2E/DX2 analytically ! ! A17 A(4,3,11) 109.2729 calculate D2E/DX2 analytically ! ! A18 A(10,3,11) 105.8837 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 112.8217 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 109.1738 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 110.03 calculate D2E/DX2 analytically ! ! A22 A(5,4,12) 109.3804 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 109.0769 calculate D2E/DX2 analytically ! ! A24 A(12,4,13) 106.1368 calculate D2E/DX2 analytically ! ! A25 A(4,5,14) 111.2154 calculate D2E/DX2 analytically ! ! A26 A(4,5,15) 111.1771 calculate D2E/DX2 analytically ! ! A27 A(4,5,16) 111.4461 calculate D2E/DX2 analytically ! ! A28 A(14,5,15) 107.4625 calculate D2E/DX2 analytically ! ! A29 A(14,5,16) 107.6856 calculate D2E/DX2 analytically ! ! A30 A(15,5,16) 107.663 calculate D2E/DX2 analytically ! ! A31 A(2,17,18) 110.7743 calculate D2E/DX2 analytically ! ! A32 A(2,17,19) 110.9394 calculate D2E/DX2 analytically ! ! A33 A(2,17,20) 112.1754 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 107.5428 calculate D2E/DX2 analytically ! ! A35 A(18,17,20) 107.7274 calculate D2E/DX2 analytically ! ! A36 A(19,17,20) 107.483 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 177.5566 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 60.3226 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) -57.2038 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 57.1367 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,9) -60.0973 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,17) -177.6237 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,3) -62.7092 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,9) -179.9432 calculate D2E/DX2 analytically ! ! D9 D(8,1,2,17) 62.5304 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -171.9692 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,10) -50.1 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,11) 64.7018 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -54.6399 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) 67.2293 calculate D2E/DX2 analytically ! ! D15 D(9,2,3,11) -177.9689 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,4) 64.0049 calculate D2E/DX2 analytically ! ! D17 D(17,2,3,10) -174.1258 calculate D2E/DX2 analytically ! ! D18 D(17,2,3,11) -59.3241 calculate D2E/DX2 analytically ! ! D19 D(1,2,17,18) -64.1444 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,19) 55.218 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,20) 175.4383 calculate D2E/DX2 analytically ! ! D22 D(3,2,17,18) 59.9213 calculate D2E/DX2 analytically ! ! D23 D(3,2,17,19) 179.2838 calculate D2E/DX2 analytically ! ! D24 D(3,2,17,20) -60.4959 calculate D2E/DX2 analytically ! ! D25 D(9,2,17,18) 178.4042 calculate D2E/DX2 analytically ! ! D26 D(9,2,17,19) -62.2334 calculate D2E/DX2 analytically ! ! D27 D(9,2,17,20) 57.9869 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) 176.2254 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,12) 54.3892 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,13) -61.7126 calculate D2E/DX2 analytically ! ! D31 D(10,3,4,5) 54.3507 calculate D2E/DX2 analytically ! ! D32 D(10,3,4,12) -67.4854 calculate D2E/DX2 analytically ! ! D33 D(10,3,4,13) 176.4127 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,5) -60.6262 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,12) 177.5376 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,13) 61.4358 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,14) -59.7795 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,15) 59.9297 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,16) -179.9523 calculate D2E/DX2 analytically ! ! D40 D(12,4,5,14) 61.94 calculate D2E/DX2 analytically ! ! D41 D(12,4,5,15) -178.3507 calculate D2E/DX2 analytically ! ! D42 D(12,4,5,16) -58.2327 calculate D2E/DX2 analytically ! ! D43 D(13,4,5,14) 177.6236 calculate D2E/DX2 analytically ! ! D44 D(13,4,5,15) -62.6672 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,16) 57.4509 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 1.024503 1.996066 -0.839686 2 6 0 -0.068698 0.940399 -0.615293 3 6 0 0.507683 -0.286915 0.118403 4 6 0 -0.437369 -1.491095 0.231382 5 6 0 0.225207 -2.707221 0.887929 6 1 0 0.638966 2.856886 -1.399026 7 1 0 1.870988 1.582410 -1.400951 8 1 0 1.411216 2.369312 0.117798 9 1 0 -0.416780 0.603017 -1.604355 10 1 0 1.420376 -0.608625 -0.404944 11 1 0 0.829883 0.018160 1.126426 12 1 0 -0.792852 -1.766634 -0.772125 13 1 0 -1.330748 -1.215240 0.806432 14 1 0 1.100600 -3.039371 0.316063 15 1 0 0.565496 -2.472655 1.904190 16 1 0 -0.468370 -3.553197 0.956408 17 6 0 -1.268310 1.557823 0.120356 18 1 0 -0.980298 1.886353 1.128037 19 1 0 -1.648588 2.434758 -0.417120 20 1 0 -2.097992 0.850482 0.224616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536189 0.000000 3 C 2.529237 1.541695 0.000000 4 C 3.929956 2.600950 1.534907 0.000000 5 C 5.073898 3.956159 2.555357 1.532653 0.000000 6 H 1.096591 2.188138 3.493324 4.766725 6.029980 7 H 1.096661 2.189022 2.767925 4.176057 5.133079 8 H 1.098014 2.183886 2.805693 4.281695 5.269811 9 H 2.145368 1.101468 2.148141 2.784899 4.193007 10 H 2.670230 2.158950 1.100181 2.152878 2.739354 11 H 2.795637 2.166000 1.101359 2.164459 2.801824 12 H 4.179145 2.806603 2.161944 1.099690 2.162621 13 H 4.309223 2.874170 2.171406 1.097682 2.157232 14 H 5.166931 4.251265 2.822523 2.183959 1.097118 15 H 5.263935 4.289398 2.823090 2.183457 1.097089 16 H 6.020710 4.777278 3.510489 2.186066 1.096090 17 C 2.524031 1.536704 2.560706 3.162071 4.583707 18 H 2.811262 2.182897 2.820734 3.536371 4.755189 19 H 2.741611 2.183674 3.513374 4.159319 5.626208 20 H 3.492145 2.198082 2.845083 2.870662 4.300522 6 7 8 9 10 6 H 0.000000 7 H 1.772617 0.000000 8 H 1.770552 1.771214 0.000000 9 H 2.497336 2.496891 3.070371 0.000000 10 H 3.688979 2.448615 3.023483 2.506353 0.000000 11 H 3.804303 3.149351 2.623584 3.058332 1.756882 12 H 4.880578 4.325223 4.770317 2.539544 2.524715 13 H 5.032498 4.790668 4.565260 3.154884 3.066611 14 H 6.157961 4.990240 5.421221 4.388330 2.555511 15 H 6.270618 5.391829 5.229826 4.768073 3.088289 16 H 6.918340 6.115897 6.269946 4.882037 3.753818 17 C 2.762931 3.488577 2.799711 2.147414 3.492631 18 H 3.154361 3.823347 2.640676 3.070907 3.786579 19 H 2.524923 3.752577 3.106899 2.506422 4.322137 20 H 3.762022 4.350975 3.825283 2.496568 3.860603 11 12 13 14 15 11 H 0.000000 12 H 3.069732 0.000000 13 H 2.508386 1.756477 0.000000 14 H 3.174661 2.527682 3.078859 0.000000 15 H 2.622781 3.083219 2.526244 1.769082 0.000000 16 H 3.803808 2.506975 2.496444 1.770798 1.770520 17 C 2.790189 3.474852 2.857355 5.175348 4.773853 18 H 2.601327 4.121900 3.137854 5.408530 4.689653 19 H 3.790158 4.302325 3.862718 6.169415 5.862880 20 H 3.174661 3.089689 2.279118 5.036895 4.578032 16 17 18 19 20 16 H 0.000000 17 C 5.240364 0.000000 18 H 5.466281 1.098319 0.000000 19 H 6.255805 1.096588 1.770556 0.000000 20 H 4.752218 1.095250 1.771563 1.767405 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 2.158713 -1.038169 0.033505 2 6 0 1.075183 -0.013046 -0.333865 3 6 0 -0.305193 -0.482805 0.166848 4 6 0 -1.498811 0.359283 -0.304427 5 6 0 -2.846127 -0.212171 0.150768 6 1 0 3.139622 -0.738050 -0.354126 7 1 0 1.925745 -2.029683 -0.373056 8 1 0 2.249647 -1.138749 1.123114 9 1 0 1.027820 0.045214 -1.432771 10 1 0 -0.460177 -1.521115 -0.162227 11 1 0 -0.294346 -0.513939 1.267714 12 1 0 -1.482818 0.426042 -1.401972 13 1 0 -1.402260 1.388324 0.065249 14 1 0 -2.997708 -1.227629 -0.235931 15 1 0 -2.905128 -0.264379 1.245025 16 1 0 -3.681814 0.405255 -0.198266 17 6 0 1.452116 1.379523 0.195412 18 1 0 1.485330 1.383165 1.293223 19 1 0 2.442361 1.681404 -0.166234 20 1 0 0.738433 2.148453 -0.119191 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5869111 1.6909708 1.4551767 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 4.079376378043 -1.961855817072 0.063315016867 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 4.079376378043 -1.961855817072 0.063315016867 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 4.079376378043 -1.961855817072 0.063315016867 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.079376378043 -1.961855817072 0.063315016867 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.031802069861 -0.024652956157 -0.630912549700 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 2.031802069861 -0.024652956157 -0.630912549700 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 2.031802069861 -0.024652956157 -0.630912549700 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.031802069861 -0.024652956157 -0.630912549700 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.576730415696 -0.912370158037 0.315297089506 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 -0.576730415696 -0.912370158037 0.315297089506 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 -0.576730415696 -0.912370158037 0.315297089506 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.576730415696 -0.912370158037 0.315297089506 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.832341839877 0.678947395454 -0.575284281616 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 -2.832341839877 0.678947395454 -0.575284281616 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 -2.832341839877 0.678947395454 -0.575284281616 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.832341839877 0.678947395454 -0.575284281616 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -5.378399923647 -0.400945453864 0.284910955698 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 -5.378399923647 -0.400945453864 0.284910955698 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 -5.378399923647 -0.400945453864 0.284910955698 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -5.378399923647 -0.400945453864 0.284910955698 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 5.933025981353 -1.394712942019 -0.669200805851 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 5.933025981353 -1.394712942019 -0.669200805851 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 3.639131250201 -3.835545416811 -0.704973554287 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 3.639131250201 -3.835545416811 -0.704973554287 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 4.251215886439 -2.151924648121 2.122378362220 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 4.251215886439 -2.151924648121 2.122378362220 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 1.942299248544 0.085442860272 -2.707544318518 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 1.942299248544 0.085442860272 -2.707544318518 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -0.869607786368 -2.874491540842 -0.306565355607 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -0.869607786368 -2.874491540842 -0.306565355607 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -0.556232596920 -0.971203762369 2.395631708796 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -0.556232596920 -0.971203762369 2.395631708796 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 -2.802119129066 0.805103390648 -2.649343562680 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 -2.802119129066 0.805103390648 -2.649343562680 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 35 S 3 bf 90 - 90 -2.649887037740 2.623551435898 0.123302026507 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 36 S 1 bf 91 - 91 -2.649887037740 2.623551435898 0.123302026507 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 37 S 3 bf 92 - 92 -5.664848065628 -2.319882033623 -0.445844356542 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 38 S 1 bf 93 - 93 -5.664848065628 -2.319882033623 -0.445844356542 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 39 S 3 bf 94 - 94 -5.489895914268 -0.499604041295 2.352755855243 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 40 S 1 bf 95 - 95 -5.489895914268 -0.499604041295 2.352755855243 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 41 S 3 bf 96 - 96 -6.957619739832 0.765820100178 -0.374669344819 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 42 S 1 bf 97 - 97 -6.957619739832 0.765820100178 -0.374669344819 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 43 S 6 bf 98 - 98 2.744100678060 2.606920635007 0.369275953623 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 C17 Shell 44 SP 3 bf 99 - 102 2.744100678060 2.606920635007 0.369275953623 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 C17 Shell 45 SP 1 bf 103 - 106 2.744100678060 2.606920635007 0.369275953623 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 46 D 1 bf 107 - 112 2.744100678060 2.606920635007 0.369275953623 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 47 S 3 bf 113 - 113 2.806867684428 2.613803609957 2.443837026447 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 48 S 1 bf 114 - 114 2.806867684428 2.613803609957 2.443837026447 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 49 S 3 bf 115 - 115 4.615392832742 3.177392587066 -0.314137565415 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 50 S 1 bf 116 - 116 4.615392832742 3.177392587066 -0.314137565415 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 51 S 3 bf 117 - 117 1.395435705654 4.059988529075 -0.225239221755 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 52 S 1 bf 118 - 118 1.395435705654 4.059988529075 -0.225239221755 0.1612777588D+00 0.1000000000D+01 There are 118 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. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 252.5577051559 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the checkpoint file: gxx.chk 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) 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) 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) = -237.084759113 A.U. after 1 cycles Convg = 0.1283D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 118 NBasis= 118 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 118 NOA= 25 NOB= 25 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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= 63 IRICut= 63 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 63 degrees of freedom in the 1st order CPHF. 60 vectors were produced by pass 0. AX will form 60 AO Fock derivatives at one time. 60 vectors were produced by pass 1. 60 vectors were produced by pass 2. 60 vectors were produced by pass 3. 60 vectors were produced by pass 4. 17 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.10D-15 Conv= 1.00D-12. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 65.12 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18308 -10.17578 -10.17246 -10.17016 -10.16811 Alpha occ. eigenvalues -- -10.16810 -0.80550 -0.75519 -0.67622 -0.66929 Alpha occ. eigenvalues -- -0.58796 -0.55161 -0.46603 -0.43951 -0.43384 Alpha occ. eigenvalues -- -0.41201 -0.39199 -0.37764 -0.37402 -0.35932 Alpha occ. eigenvalues -- -0.34333 -0.32925 -0.31445 -0.31138 -0.30444 Alpha virt. eigenvalues -- 0.08741 0.11080 0.12372 0.13033 0.14993 Alpha virt. eigenvalues -- 0.15866 0.16475 0.16978 0.17940 0.18661 Alpha virt. eigenvalues -- 0.19451 0.19903 0.21730 0.22072 0.23743 Alpha virt. eigenvalues -- 0.25187 0.26761 0.27450 0.28681 0.49574 Alpha virt. eigenvalues -- 0.51295 0.52151 0.52447 0.53652 0.56102 Alpha virt. eigenvalues -- 0.58363 0.63040 0.65726 0.67822 0.69170 Alpha virt. eigenvalues -- 0.71859 0.72983 0.74489 0.80745 0.81563 Alpha virt. eigenvalues -- 0.85668 0.86919 0.88638 0.89958 0.90311 Alpha virt. eigenvalues -- 0.90745 0.91673 0.92241 0.94287 0.95322 Alpha virt. eigenvalues -- 0.96873 0.97036 0.97264 0.99829 1.01140 Alpha virt. eigenvalues -- 1.03438 1.10312 1.27633 1.40884 1.43319 Alpha virt. eigenvalues -- 1.44492 1.46320 1.54729 1.61267 1.69320 Alpha virt. eigenvalues -- 1.73432 1.79057 1.83990 1.84508 1.91002 Alpha virt. eigenvalues -- 1.93407 1.96618 1.98386 2.00320 2.02057 Alpha virt. eigenvalues -- 2.04083 2.10146 2.13962 2.21114 2.24161 Alpha virt. eigenvalues -- 2.24919 2.26291 2.33382 2.35721 2.37878 Alpha virt. eigenvalues -- 2.44821 2.51804 2.53293 2.59275 2.68791 Alpha virt. eigenvalues -- 2.76853 2.80163 4.12371 4.21504 4.29134 Alpha virt. eigenvalues -- 4.33823 4.46893 4.59379 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18308 -10.17578 -10.17246 -10.17016 -10.16811 1 1 C 1S 0.00687 -0.00023 -0.00088 -0.00017 0.93261 2 2S 0.00008 -0.00021 -0.00021 -0.00003 0.04713 3 2PX -0.00002 0.00004 0.00010 0.00002 -0.00001 4 2PY 0.00001 0.00001 0.00001 0.00000 0.00005 5 2PZ 0.00004 -0.00002 -0.00002 0.00000 0.00007 6 3S 0.00533 0.00108 0.00039 0.00015 -0.01653 7 3PX -0.00170 -0.00066 -0.00013 -0.00008 0.00075 8 3PY 0.00158 0.00014 -0.00019 0.00011 -0.00084 9 3PZ -0.00046 0.00004 0.00024 -0.00007 -0.00009 10 4XX -0.00030 -0.00001 -0.00002 -0.00001 -0.00856 11 4YY -0.00030 -0.00006 -0.00004 0.00001 -0.00855 12 4ZZ -0.00015 -0.00006 -0.00007 -0.00001 -0.00849 13 4XY 0.00014 -0.00004 0.00001 0.00000 0.00009 14 4XZ -0.00010 0.00002 -0.00005 0.00000 -0.00005 15 4YZ 0.00010 0.00000 -0.00002 -0.00002 0.00002 16 2 C 1S 0.99313 -0.00014 -0.00960 0.00005 -0.00423 17 2S 0.05038 -0.00005 -0.00068 -0.00018 -0.00029 18 2PX 0.00005 0.00011 0.00003 0.00003 -0.00009 19 2PY 0.00002 -0.00005 0.00005 -0.00003 0.00011 20 2PZ 0.00010 0.00001 -0.00003 0.00000 -0.00001 21 3S -0.02354 -0.00027 0.00438 0.00125 0.00222 22 3PX 0.00027 -0.00023 -0.00212 -0.00082 0.00120 23 3PY 0.00010 0.00059 -0.00101 0.00011 -0.00221 24 3PZ -0.00150 -0.00011 0.00029 0.00012 -0.00011 25 4XX -0.00870 -0.00008 -0.00021 -0.00001 -0.00012 26 4YY -0.00866 -0.00004 -0.00011 -0.00007 -0.00008 27 4ZZ -0.00850 -0.00004 -0.00005 -0.00006 -0.00001 28 4XY -0.00002 0.00002 -0.00010 0.00003 0.00011 29 4XZ 0.00003 -0.00001 0.00011 -0.00003 -0.00003 30 4YZ -0.00001 -0.00001 0.00003 0.00000 0.00007 31 3 C 1S 0.00938 0.03121 0.99253 0.00208 0.00035 32 2S 0.00011 0.00124 0.05023 -0.00002 -0.00003 33 2PX -0.00005 0.00008 0.00000 0.00014 -0.00009 34 2PY -0.00003 -0.00014 0.00003 0.00003 0.00013 35 2PZ 0.00006 0.00008 0.00002 -0.00004 -0.00004 36 3S 0.00595 0.00475 -0.02032 -0.00018 -0.00038 37 3PX 0.00261 -0.00213 0.00002 -0.00090 0.00080 38 3PY 0.00102 0.00156 -0.00102 -0.00047 -0.00092 39 3PZ -0.00080 -0.00092 0.00072 0.00045 0.00052 40 4XX -0.00036 -0.00054 -0.00896 -0.00007 0.00000 41 4YY -0.00025 -0.00052 -0.00885 -0.00006 -0.00002 42 4ZZ -0.00023 -0.00043 -0.00882 -0.00008 -0.00003 43 4XY -0.00006 0.00011 0.00002 -0.00003 0.00001 44 4XZ 0.00012 -0.00007 0.00003 0.00003 -0.00001 45 4YZ 0.00004 0.00008 0.00006 -0.00001 0.00000 46 4 C 1S -0.00019 0.99240 -0.03142 -0.01888 0.00008 47 2S -0.00005 0.05013 -0.00190 -0.00117 -0.00019 48 2PX -0.00011 -0.00006 -0.00003 0.00016 0.00001 49 2PY -0.00001 -0.00001 0.00010 0.00009 -0.00001 50 2PZ 0.00006 0.00001 -0.00005 -0.00007 0.00001 51 3S -0.00039 -0.02029 0.00573 0.00457 0.00146 52 3PX 0.00026 -0.00009 0.00198 -0.00208 0.00077 53 3PY 0.00043 0.00105 -0.00134 -0.00078 -0.00025 54 3PZ -0.00054 -0.00070 0.00066 0.00061 0.00009 55 4XX -0.00008 -0.00900 0.00001 -0.00016 0.00000 56 4YY -0.00005 -0.00887 0.00003 0.00000 -0.00006 57 4ZZ -0.00003 -0.00881 0.00013 0.00003 -0.00006 58 4XY 0.00000 0.00004 0.00014 -0.00009 -0.00003 59 4XZ -0.00001 -0.00001 -0.00008 0.00007 0.00002 60 4YZ -0.00002 0.00007 0.00009 0.00006 0.00000 61 5 C 1S -0.00015 0.01856 -0.00273 0.99276 0.00013 62 2S -0.00019 0.00065 -0.00029 0.04996 0.00000 63 2PX -0.00004 -0.00004 -0.00011 0.00001 -0.00003 64 2PY 0.00002 -0.00006 0.00003 -0.00004 0.00000 65 2PZ -0.00003 0.00005 -0.00001 0.00003 0.00000 66 3S 0.00104 0.00476 0.00022 -0.01731 0.00001 67 3PX 0.00073 0.00198 0.00001 -0.00107 0.00008 68 3PY -0.00009 0.00081 -0.00021 -0.00016 0.00009 69 3PZ 0.00014 -0.00068 0.00017 0.00018 -0.00003 70 4XX 0.00001 -0.00050 -0.00002 -0.00918 -0.00001 71 4YY -0.00008 -0.00035 -0.00001 -0.00909 0.00000 72 4ZZ -0.00006 -0.00031 -0.00005 -0.00909 -0.00001 73 4XY 0.00002 -0.00013 -0.00002 -0.00006 0.00000 74 4XZ -0.00001 0.00010 0.00001 0.00005 0.00000 75 4YZ 0.00002 0.00008 -0.00005 0.00001 -0.00001 76 6 H 1S -0.00017 -0.00001 -0.00001 -0.00001 -0.00003 77 2S -0.00016 0.00018 0.00025 0.00004 0.00257 78 7 H 1S -0.00017 -0.00007 0.00000 -0.00001 -0.00003 79 2S -0.00013 -0.00010 -0.00036 0.00005 0.00238 80 8 H 1S -0.00020 -0.00008 -0.00002 -0.00001 0.00004 81 2S -0.00002 -0.00004 -0.00031 0.00005 0.00280 82 9 H 1S 0.00018 0.00001 -0.00020 -0.00006 -0.00010 83 2S 0.00296 -0.00023 -0.00010 -0.00005 -0.00007 84 10 H 1S -0.00014 -0.00015 0.00008 -0.00006 -0.00005 85 2S -0.00013 0.00013 0.00288 -0.00028 -0.00040 86 11 H 1S -0.00021 -0.00017 0.00009 -0.00004 -0.00004 87 2S 0.00002 0.00021 0.00295 -0.00033 -0.00029 88 12 H 1S -0.00003 0.00008 -0.00020 -0.00015 -0.00008 89 2S -0.00041 0.00290 -0.00010 0.00000 -0.00005 90 13 H 1S 0.00003 0.00005 -0.00018 -0.00014 -0.00005 91 2S -0.00029 0.00305 -0.00007 0.00000 -0.00007 92 14 H 1S -0.00008 -0.00019 0.00001 -0.00002 -0.00001 93 2S -0.00001 0.00003 -0.00031 0.00281 0.00008 94 15 H 1S -0.00009 -0.00018 0.00000 -0.00002 -0.00001 95 2S -0.00011 0.00005 -0.00029 0.00280 0.00004 96 16 H 1S 0.00000 -0.00016 -0.00002 -0.00007 -0.00001 97 2S 0.00021 -0.00015 0.00028 0.00256 0.00006 98 17 C 1S 0.00683 -0.00014 -0.00124 -0.00006 -0.34092 99 2S 0.00006 0.00002 -0.00038 0.00000 -0.01748 100 2PX -0.00001 0.00003 0.00013 0.00004 -0.00008 101 2PY -0.00002 -0.00002 0.00008 0.00003 0.00011 102 2PZ 0.00003 0.00005 -0.00005 0.00001 -0.00005 103 3S 0.00546 -0.00006 0.00124 -0.00027 0.00696 104 3PX -0.00063 0.00007 -0.00064 0.00003 0.00029 105 3PY -0.00226 0.00030 -0.00035 -0.00002 -0.00090 106 3PZ -0.00070 -0.00011 0.00030 0.00004 0.00021 107 4XX -0.00019 -0.00003 -0.00007 -0.00001 0.00304 108 4YY -0.00038 0.00000 -0.00006 0.00000 0.00312 109 4ZZ -0.00018 -0.00003 -0.00011 -0.00001 0.00301 110 4XY -0.00006 -0.00003 0.00004 -0.00002 0.00000 111 4XZ -0.00003 0.00000 -0.00003 -0.00001 0.00003 112 4YZ -0.00016 -0.00001 0.00002 0.00001 0.00002 113 18 H 1S -0.00021 0.00006 -0.00011 0.00000 -0.00009 114 2S -0.00003 0.00000 -0.00040 0.00002 -0.00132 115 19 H 1S -0.00017 0.00000 -0.00001 0.00001 -0.00006 116 2S -0.00015 -0.00010 0.00044 0.00008 -0.00120 117 20 H 1S -0.00019 0.00002 -0.00005 0.00000 0.00003 118 2S -0.00008 -0.00036 -0.00038 0.00011 -0.00057 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.16810 -0.80550 -0.75519 -0.67622 -0.66929 1 1 C 1S 0.34075 -0.07168 0.07387 0.12735 -0.08167 2 2S 0.01688 0.13469 -0.14014 -0.24599 0.15732 3 2PX -0.00003 -0.03414 0.01715 -0.00230 0.02813 4 2PY -0.00012 0.03014 -0.02440 0.02865 0.00205 5 2PZ -0.00002 -0.00710 0.00564 0.00093 0.00101 6 3S -0.00472 0.10257 -0.11776 -0.23472 0.15442 7 3PX 0.00027 -0.00467 0.00127 -0.00359 0.01023 8 3PY 0.00045 0.00415 -0.00424 0.01315 -0.00019 9 3PZ 0.00029 -0.00120 0.00102 -0.00080 0.00091 10 4XX -0.00320 0.00201 -0.00054 0.00034 -0.00229 11 4YY -0.00316 0.00151 -0.00118 0.00222 0.00024 12 4ZZ -0.00322 -0.00131 0.00068 -0.00121 0.00082 13 4XY 0.00000 -0.00358 0.00175 -0.00344 0.00245 14 4XZ 0.00000 0.00109 -0.00039 0.00059 -0.00112 15 4YZ 0.00004 -0.00097 0.00058 -0.00127 0.00031 16 2 C 1S -0.00904 -0.12343 0.07525 0.00052 0.00731 17 2S -0.00052 0.23352 -0.14426 -0.00116 -0.01485 18 2PX -0.00003 -0.01340 -0.05129 -0.02059 0.11990 19 2PY -0.00007 -0.00394 -0.00600 0.14460 0.01805 20 2PZ -0.00004 0.02042 -0.00975 0.00835 -0.00224 21 3S 0.00381 0.17782 -0.11725 0.00072 -0.01089 22 3PX 0.00101 -0.00238 -0.01178 -0.00537 0.03025 23 3PY 0.00144 -0.00187 -0.00238 0.03794 0.00632 24 3PZ 0.00018 0.00285 0.00020 0.00348 0.00002 25 4XX -0.00017 0.00085 0.00440 -0.00630 -0.00476 26 4YY -0.00030 -0.00137 -0.00188 0.00565 0.00587 27 4ZZ -0.00004 -0.00239 0.00106 0.00074 -0.00043 28 4XY -0.00001 0.00087 0.00237 0.00889 -0.00625 29 4XZ -0.00004 -0.00070 -0.00270 -0.00025 0.00574 30 4YZ -0.00008 -0.00023 -0.00080 0.00742 0.00160 31 3 C 1S 0.00123 -0.10963 -0.03779 0.02294 0.12426 32 2S -0.00031 0.20637 0.07162 -0.04488 -0.24176 33 2PX -0.00011 0.01847 -0.08502 -0.00914 -0.00137 34 2PY -0.00012 0.02355 0.01343 0.03253 0.00376 35 2PZ -0.00004 -0.01713 -0.00415 0.00119 0.00162 36 3S 0.00135 0.15694 0.06113 -0.03970 -0.22776 37 3PX 0.00067 0.00283 -0.02106 -0.00597 -0.00137 38 3PY 0.00054 0.00135 0.00307 0.01215 0.00705 39 3PZ 0.00030 -0.00229 -0.00015 -0.00034 -0.00319 40 4XX -0.00007 0.00382 -0.00091 0.00008 0.00668 41 4YY -0.00011 -0.00134 0.00094 0.00076 0.00008 42 4ZZ -0.00015 -0.00184 -0.00051 -0.00015 -0.00082 43 4XY 0.00003 0.00055 -0.00620 0.00151 -0.00071 44 4XZ -0.00002 -0.00094 0.00443 0.00044 -0.00031 45 4YZ 0.00001 -0.00076 -0.00062 -0.00110 -0.00105 46 4 C 1S 0.00014 -0.08203 -0.12175 -0.00383 0.01026 47 2S 0.00000 0.15480 0.23223 0.00883 -0.01985 48 2PX -0.00004 0.02292 -0.03583 -0.00370 -0.13013 49 2PY -0.00002 -0.02172 -0.02213 0.01273 0.01512 50 2PZ -0.00004 0.01286 0.01583 -0.00075 0.00054 51 3S 0.00003 0.11778 0.19166 -0.00174 -0.01966 52 3PX -0.00008 0.00585 -0.00929 0.00198 -0.03422 53 3PY 0.00003 -0.00255 -0.00036 0.00452 0.00395 54 3PZ 0.00004 0.00172 0.00040 -0.00258 0.00004 55 4XX -0.00006 0.00223 0.00027 -0.00008 0.00268 56 4YY 0.00001 -0.00032 -0.00111 -0.00021 -0.00172 57 4ZZ -0.00005 -0.00136 -0.00127 0.00021 -0.00012 58 4XY -0.00003 -0.00221 0.00239 0.00153 0.00995 59 4XZ 0.00000 0.00116 -0.00191 -0.00029 -0.00648 60 4YZ 0.00000 -0.00095 -0.00048 0.00062 0.00071 61 5 C 1S 0.00011 -0.04539 -0.11466 -0.00396 -0.12560 62 2S -0.00002 0.08520 0.21782 0.00718 0.24309 63 2PX -0.00001 0.02824 0.04246 -0.00092 -0.03204 64 2PY 0.00001 0.00753 0.01524 0.00283 0.00027 65 2PZ 0.00001 -0.00662 -0.01259 -0.00043 0.00237 66 3S 0.00003 0.06685 0.18236 0.01184 0.23462 67 3PX 0.00009 0.00475 0.00556 0.00080 -0.01378 68 3PY -0.00007 0.00133 0.00208 0.00126 -0.00217 69 3PZ -0.00004 -0.00122 -0.00143 -0.00110 0.00214 70 4XX 0.00001 0.00277 0.00316 0.00001 -0.00425 71 4YY -0.00001 -0.00057 -0.00067 0.00009 0.00121 72 4ZZ -0.00001 -0.00073 -0.00092 -0.00001 0.00121 73 4XY 0.00000 0.00151 0.00182 0.00025 -0.00225 74 4XZ -0.00001 -0.00126 -0.00151 -0.00002 0.00192 75 4YZ 0.00000 -0.00043 -0.00061 -0.00010 0.00038 76 6 H 1S -0.00008 0.03545 -0.04358 -0.08416 0.06656 77 2S 0.00056 0.00596 -0.00924 -0.02217 0.02116 78 7 H 1S -0.00002 0.03641 -0.03980 -0.09740 0.05226 79 2S 0.00128 0.00662 -0.00800 -0.02853 0.01325 80 8 H 1S -0.00009 0.03800 -0.04238 -0.08706 0.05694 81 2S 0.00066 0.00732 -0.00943 -0.02361 0.01593 82 9 H 1S -0.00021 0.06455 -0.04117 -0.00018 -0.00599 83 2S -0.00002 0.00987 -0.00603 0.00041 -0.00221 84 10 H 1S -0.00002 0.05721 0.02332 -0.02866 -0.08478 85 2S 0.00031 0.00886 0.00552 -0.01136 -0.01986 86 11 H 1S -0.00011 0.05791 0.02100 -0.01523 -0.08289 87 2S -0.00042 0.01033 0.00383 -0.00377 -0.01991 88 12 H 1S 0.00005 0.04314 0.06797 0.00352 -0.00763 89 2S -0.00007 0.00806 0.01197 0.00140 -0.00236 90 13 H 1S -0.00001 0.04373 0.06746 0.00996 -0.00536 91 2S -0.00014 0.00809 0.01107 0.01001 0.00024 92 14 H 1S -0.00002 0.02380 0.06539 0.00145 0.08723 93 2S -0.00003 0.00469 0.01439 -0.00039 0.02364 94 15 H 1S -0.00001 0.02384 0.06536 0.00232 0.08753 95 2S 0.00005 0.00453 0.01405 0.00047 0.02425 96 16 H 1S 0.00000 0.02141 0.06401 0.00357 0.09603 97 2S 0.00005 0.00311 0.01274 0.00058 0.02917 98 17 C 1S 0.93255 -0.07304 0.06606 -0.15057 -0.04711 99 2S 0.04687 0.13705 -0.12498 0.29064 0.09143 100 2PX -0.00002 -0.01360 -0.00262 -0.00445 0.02595 101 2PY 0.00002 -0.04251 0.02855 0.02833 0.00561 102 2PZ 0.00003 -0.01222 0.00850 0.00253 0.00092 103 3S -0.01555 0.10601 -0.10650 0.27716 0.08549 104 3PX 0.00029 -0.00257 -0.00234 -0.00101 0.01071 105 3PY 0.00053 -0.00652 0.00315 0.01511 0.00308 106 3PZ 0.00024 -0.00238 0.00137 0.00248 0.00120 107 4XX -0.00856 -0.00079 0.00111 0.00173 -0.00003 108 4YY -0.00862 0.00411 -0.00239 -0.00446 -0.00107 109 4ZZ -0.00858 -0.00095 0.00049 0.00102 0.00042 110 4XY -0.00004 0.00182 -0.00026 -0.00141 -0.00218 111 4XZ 0.00000 0.00063 0.00008 -0.00027 -0.00107 112 4YZ -0.00006 0.00213 -0.00113 -0.00244 -0.00067 113 18 H 1S -0.00005 0.03866 -0.03777 0.10307 0.03300 114 2S 0.00253 0.00807 -0.00788 0.02835 0.00898 115 19 H 1S -0.00006 0.03621 -0.04009 0.10332 0.04287 116 2S 0.00242 0.00618 -0.00833 0.02821 0.01419 117 20 H 1S -0.00007 0.03782 -0.03297 0.11212 0.02680 118 2S 0.00271 0.00726 -0.00326 0.03152 0.00754 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.58796 -0.55161 -0.46603 -0.43951 -0.43384 1 1 C 1S -0.05632 0.04139 0.00292 -0.00236 0.01030 2 2S 0.11069 -0.08335 -0.00585 0.00506 -0.01995 3 2PX 0.07065 -0.06831 -0.04320 0.12505 0.01400 4 2PY -0.03650 0.07889 0.06190 0.04320 0.24221 5 2PZ 0.01715 -0.07229 0.10400 -0.12556 0.05882 6 3S 0.12355 -0.08530 -0.00359 0.00032 -0.02979 7 3PX 0.02429 -0.02177 -0.01682 0.05633 0.00758 8 3PY -0.01043 0.02607 0.02310 0.01636 0.11006 9 3PZ 0.00662 -0.02870 0.04370 -0.05608 0.02811 10 4XX -0.00294 0.00290 -0.00100 0.00377 0.00252 11 4YY -0.00086 0.00264 -0.00201 0.00083 -0.00420 12 4ZZ 0.00246 -0.00400 0.00284 -0.00431 -0.00021 13 4XY 0.00565 -0.00768 -0.00550 0.00407 -0.00643 14 4XZ -0.00240 0.00425 -0.00117 -0.00299 -0.00266 15 4YZ 0.00152 -0.00434 -0.00004 -0.00329 -0.00650 16 2 C 1S 0.06176 -0.11110 -0.02610 0.00398 -0.01881 17 2S -0.12340 0.23030 0.05719 -0.01026 0.04243 18 2PX 0.06124 0.00796 -0.00990 0.08725 0.18498 19 2PY 0.02411 0.01990 0.02994 0.08051 0.03372 20 2PZ 0.00942 -0.13743 0.17864 -0.14777 0.10060 21 3S -0.13401 0.22733 0.05584 -0.00026 0.03754 22 3PX 0.02013 -0.00037 -0.00128 0.04435 0.07698 23 3PY 0.00944 0.00916 0.01422 0.03017 0.01686 24 3PZ 0.00328 -0.05309 0.06833 -0.06413 0.04268 25 4XX 0.00322 -0.00932 -0.00113 0.00038 0.00215 26 4YY 0.00567 -0.00974 -0.00273 -0.00177 -0.00437 27 4ZZ -0.00177 0.00664 -0.00297 0.00477 -0.00239 28 4XY -0.00536 -0.00210 -0.00321 -0.00158 0.00308 29 4XZ 0.00367 0.00219 -0.00221 -0.00172 0.00538 30 4YZ 0.00148 -0.00052 0.00041 0.00037 0.00128 31 3 C 1S 0.04768 0.07196 0.01054 -0.00667 0.00492 32 2S -0.09586 -0.14615 -0.02158 0.01257 -0.01324 33 2PX -0.10720 0.07201 0.10673 -0.15560 -0.08208 34 2PY 0.07080 0.08689 0.14987 0.04849 -0.04386 35 2PZ -0.02625 -0.11498 0.16585 0.08038 0.04949 36 3S -0.09448 -0.15097 -0.02320 0.02684 0.00427 37 3PX -0.02451 0.02052 0.04629 -0.07052 -0.03511 38 3PY 0.02515 0.03197 0.06265 0.01991 -0.01574 39 3PZ -0.01107 -0.04589 0.07062 0.03400 0.01707 40 4XX 0.00266 0.01104 0.00352 -0.00231 0.00359 41 4YY 0.00221 -0.00158 -0.00709 -0.00102 -0.00233 42 4ZZ -0.00185 -0.00451 0.00443 0.00330 0.00119 43 4XY -0.00924 0.00057 -0.00059 -0.00446 0.00035 44 4XZ 0.00608 -0.00478 -0.00217 -0.00338 0.00559 45 4YZ -0.00353 -0.00531 -0.00286 -0.00028 0.00107 46 4 C 1S -0.12177 -0.03639 -0.00308 -0.00301 -0.01944 47 2S 0.24413 0.07505 0.00516 0.00879 0.04201 48 2PX 0.03263 -0.02655 -0.01104 0.05266 -0.05636 49 2PY 0.08728 0.07808 0.17399 -0.02235 -0.11879 50 2PZ -0.05297 -0.07399 0.13619 0.23122 -0.03826 51 3S 0.25004 0.07272 0.01495 -0.00502 0.04859 52 3PX 0.01390 -0.00610 -0.00539 0.02546 -0.03826 53 3PY 0.03433 0.03204 0.07072 -0.00012 -0.05069 54 3PZ -0.02074 -0.02711 0.05959 0.09915 -0.01905 55 4XX -0.01423 -0.00335 0.00046 -0.00069 -0.00282 56 4YY 0.00116 -0.00162 0.00376 0.00518 -0.00325 57 4ZZ 0.00433 0.00307 -0.00316 -0.00790 0.00258 58 4XY -0.00028 0.00375 0.00272 -0.00151 0.00126 59 4XZ 0.00193 -0.00317 0.00128 -0.00081 0.00087 60 4YZ 0.00481 0.00439 0.00443 -0.00164 -0.00389 61 5 C 1S 0.08721 0.00592 -0.00221 0.00257 0.00595 62 2S -0.17341 -0.01288 0.00461 -0.00584 -0.01071 63 2PX 0.10570 0.00252 -0.02667 0.10244 0.11019 64 2PY 0.06395 0.03737 0.10981 -0.00626 -0.06166 65 2PZ -0.04657 -0.03211 0.08864 0.19228 -0.07625 66 3S -0.18051 -0.00635 0.00372 -0.00089 -0.02648 67 3PX 0.03636 -0.00037 -0.01391 0.04989 0.04691 68 3PY 0.02280 0.01613 0.04690 -0.00292 -0.03199 69 3PZ -0.01725 -0.01198 0.03684 0.08599 -0.03063 70 4XX 0.00850 0.00107 0.00029 -0.00055 0.00155 71 4YY -0.00225 0.00032 -0.00288 -0.00656 0.00062 72 4ZZ -0.00366 -0.00089 0.00277 0.00657 -0.00370 73 4XY 0.00754 0.00185 0.00091 0.00423 0.00333 74 4XZ -0.00582 -0.00188 0.00328 0.00035 -0.00360 75 4YZ -0.00306 -0.00175 -0.00346 0.00104 0.00232 76 6 H 1S 0.06504 -0.04174 -0.03718 0.10241 0.02610 77 2S 0.02772 -0.02287 -0.02989 0.07963 0.02442 78 7 H 1S 0.04806 -0.04992 -0.05356 -0.00975 -0.15429 79 2S 0.01853 -0.02804 -0.04315 -0.00922 -0.11477 80 8 H 1S 0.05496 -0.07689 0.05162 -0.06791 0.01331 81 2S 0.02116 -0.04243 0.03900 -0.05315 0.01461 82 9 H 1S -0.05001 0.15777 -0.07602 0.07998 -0.04423 83 2S -0.01567 0.07811 -0.06307 0.05642 -0.03667 84 10 H 1S -0.05712 -0.08764 -0.12821 -0.02405 0.01289 85 2S -0.02471 -0.04587 -0.09569 -0.02383 0.00391 86 11 H 1S -0.04999 -0.11688 0.08402 0.05072 0.02391 87 2S -0.02082 -0.06077 0.06607 0.03534 0.01917 88 12 H 1S 0.11950 0.06964 -0.06931 -0.13071 0.03566 89 2S 0.04675 0.03986 -0.05211 -0.09666 0.01890 90 13 H 1S 0.12498 0.05063 0.11880 0.03882 -0.06534 91 2S 0.05112 0.02026 0.08265 0.02445 -0.06326 92 14 H 1S -0.09409 -0.01742 -0.07232 -0.04792 0.03515 93 2S -0.04052 -0.01058 -0.05497 -0.03597 0.02942 94 15 H 1S -0.09299 -0.02269 0.05061 0.10772 -0.05209 95 2S -0.03923 -0.01515 0.03751 0.08327 -0.03831 96 16 H 1S -0.08118 0.00872 0.03195 -0.08622 -0.06154 97 2S -0.03406 0.00343 0.02142 -0.06377 -0.04417 98 17 C 1S -0.02724 0.05291 0.01815 0.00531 0.00612 99 2S 0.05401 -0.10523 -0.03588 -0.01045 -0.01043 100 2PX 0.01856 -0.03428 -0.07830 0.05149 0.18180 101 2PY 0.04812 -0.10498 -0.12801 0.00578 -0.19616 102 2PZ 0.01593 -0.08898 0.07175 -0.14365 0.04171 103 3S 0.05508 -0.11805 -0.05141 -0.01879 -0.02193 104 3PX 0.00556 -0.01040 -0.03831 0.01599 0.08695 105 3PY 0.01036 -0.03530 -0.05534 0.00263 -0.08509 106 3PZ 0.00754 -0.03312 0.03434 -0.06251 0.02011 107 4XX 0.00226 -0.00293 -0.00643 0.00488 -0.00345 108 4YY -0.00396 0.00785 0.00460 0.00017 0.00055 109 4ZZ 0.00084 -0.00319 0.00068 -0.00565 0.00167 110 4XY -0.00288 0.00362 0.00263 -0.00017 0.00784 111 4XZ -0.00077 0.00231 0.00177 -0.00205 -0.00622 112 4YZ -0.00262 0.00793 0.00078 0.00279 0.00412 113 18 H 1S 0.02859 -0.08867 0.02438 -0.08886 0.02283 114 2S 0.01167 -0.04737 0.02501 -0.06512 0.01964 115 19 H 1S 0.03326 -0.05855 -0.08962 0.05385 0.05286 116 2S 0.01740 -0.03027 -0.05835 0.04998 0.04149 117 20 H 1S 0.03317 -0.05412 -0.04564 0.00311 -0.16855 118 2S 0.02370 -0.02254 -0.02510 0.00273 -0.12785 16 17 18 19 20 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.41201 -0.39199 -0.37764 -0.37402 -0.35932 1 1 C 1S 0.00868 -0.00198 -0.00038 0.00313 0.00114 2 2S -0.01661 0.00474 -0.00104 -0.00706 -0.00191 3 2PX -0.16472 -0.22798 -0.10349 0.10477 -0.10153 4 2PY 0.01001 -0.08641 -0.02114 0.06577 -0.11014 5 2PZ -0.11130 -0.00266 0.32233 0.08756 -0.05457 6 3S -0.03112 0.00646 0.01430 -0.00456 -0.00027 7 3PX -0.08376 -0.09812 -0.05616 0.05243 -0.05098 8 3PY 0.00556 -0.03858 -0.00998 0.04338 -0.04945 9 3PZ -0.04691 -0.00322 0.15790 0.04551 -0.02662 10 4XX -0.00026 -0.00870 -0.01185 0.00395 -0.00472 11 4YY 0.00476 0.00733 -0.00505 -0.00747 0.00828 12 4ZZ -0.00737 -0.00077 0.01722 0.00488 -0.00346 13 4XY -0.00307 -0.00494 -0.00455 0.00140 0.00029 14 4XZ 0.00405 0.00737 0.00674 -0.00140 0.00234 15 4YZ 0.00151 0.00467 -0.00379 -0.00313 0.00513 16 2 C 1S 0.00175 -0.01823 -0.00320 0.01091 0.00810 17 2S -0.00074 0.03779 0.00655 -0.02350 -0.01565 18 2PX 0.09754 0.02453 -0.00381 -0.08194 -0.02026 19 2PY -0.16911 -0.10173 0.03855 -0.03128 -0.04908 20 2PZ -0.03193 0.01706 0.00487 -0.01300 0.02455 21 3S -0.02672 0.06418 0.01400 -0.03541 -0.03631 22 3PX 0.05162 -0.00516 -0.01256 -0.04910 -0.00392 23 3PY -0.06973 -0.05622 0.02992 -0.01402 -0.00815 24 3PZ -0.02290 0.01095 0.00247 -0.01406 0.00561 25 4XX -0.00242 -0.00605 -0.00402 0.00951 0.00462 26 4YY 0.00260 0.00212 0.00469 -0.00751 -0.00141 27 4ZZ 0.00051 0.00062 -0.00107 -0.00039 -0.00261 28 4XY 0.00281 -0.00421 0.00486 0.00520 0.00154 29 4XZ -0.00024 0.00351 0.00489 0.00543 -0.00309 30 4YZ -0.00279 0.00185 -0.00993 0.00163 -0.00202 31 3 C 1S 0.00122 0.03645 0.00742 -0.01805 -0.01010 32 2S -0.00883 -0.06975 -0.01373 0.04065 0.02271 33 2PX 0.04735 -0.01516 0.00280 -0.00757 0.02829 34 2PY -0.19183 0.01785 -0.05300 0.00108 0.17601 35 2PZ 0.05432 -0.08884 -0.03264 -0.24494 0.07137 36 3S 0.02912 -0.14447 -0.03207 0.04157 0.02928 37 3PX 0.02890 -0.01158 0.00293 -0.00074 0.03171 38 3PY -0.07787 0.00480 -0.04264 -0.00540 0.07753 39 3PZ 0.01527 -0.03462 -0.01041 -0.12019 0.03274 40 4XX -0.00265 0.01228 0.00173 -0.00173 -0.00124 41 4YY 0.00458 -0.00101 0.00254 0.00761 -0.00769 42 4ZZ 0.00198 -0.00807 -0.00243 -0.01106 0.00582 43 4XY -0.00233 -0.00317 -0.00001 -0.00054 -0.00600 44 4XZ -0.00299 -0.00113 0.00021 0.00070 0.00017 45 4YZ 0.00580 0.00116 0.00018 0.00041 -0.00617 46 4 C 1S -0.00559 -0.02250 -0.00274 0.00594 -0.00061 47 2S 0.01227 0.04804 0.00506 -0.01582 -0.00503 48 2PX -0.15058 -0.03986 -0.03439 0.18237 0.20158 49 2PY 0.11852 -0.07156 -0.00388 0.03434 0.11159 50 2PZ 0.04002 0.07434 0.00602 -0.05820 -0.04116 51 3S 0.01201 0.06883 0.01730 -0.00143 0.03546 52 3PX -0.08319 -0.00665 -0.00393 0.07562 0.08444 53 3PY 0.05378 -0.03965 0.00038 0.00945 0.05247 54 3PZ 0.02169 0.03590 0.00017 -0.02442 -0.00537 55 4XX -0.00250 -0.00421 -0.00127 -0.00065 -0.00470 56 4YY 0.00438 0.00127 0.00051 -0.00012 0.00360 57 4ZZ -0.00064 -0.00194 0.00008 0.00301 0.00347 58 4XY -0.00093 0.00483 0.00028 -0.00967 0.00005 59 4XZ -0.00355 -0.00601 -0.00317 -0.00510 0.00716 60 4YZ 0.00343 -0.00160 -0.00030 0.00152 0.00216 61 5 C 1S 0.00401 -0.00274 -0.00088 0.00455 0.00894 62 2S -0.00609 0.00595 0.00133 -0.01028 -0.01973 63 2PX 0.00868 0.23390 0.05192 -0.15130 -0.16152 64 2PY 0.23728 -0.13963 0.01810 0.06865 -0.20331 65 2PZ 0.00732 0.15594 0.06059 0.25218 -0.00654 66 3S -0.02727 0.01382 0.00860 -0.01930 -0.03844 67 3PX 0.00291 0.10343 0.02702 -0.07673 -0.08483 68 3PY 0.10477 -0.06249 0.01109 0.03706 -0.10287 69 3PZ 0.00925 0.07371 0.03000 0.12647 -0.00520 70 4XX 0.00564 -0.00668 -0.00100 -0.00309 -0.00653 71 4YY -0.00632 -0.00334 -0.00311 -0.00794 0.01083 72 4ZZ -0.00099 0.00790 0.00323 0.01509 0.00078 73 4XY -0.00230 0.01174 0.00169 -0.00690 0.00063 74 4XZ 0.00087 -0.00702 -0.00197 0.00070 0.00383 75 4YZ -0.00785 0.00455 -0.00093 -0.00417 0.00606 76 6 H 1S -0.07034 -0.14713 -0.13973 0.05265 -0.06567 77 2S -0.04494 -0.13186 -0.11744 0.04792 -0.05117 78 7 H 1S 0.03622 0.08499 -0.05187 -0.07850 0.09405 79 2S 0.03838 0.07108 -0.04609 -0.06007 0.08215 80 8 H 1S -0.08511 -0.00605 0.20531 0.05593 -0.03731 81 2S -0.06396 -0.00511 0.17010 0.04689 -0.03308 82 9 H 1S 0.00961 0.00272 0.00144 -0.00062 -0.02537 83 2S 0.00487 -0.00349 -0.00071 0.00219 -0.01962 84 10 H 1S 0.09337 -0.02332 0.03018 0.06338 -0.11377 85 2S 0.07181 0.00135 0.02185 0.04097 -0.09718 86 11 H 1S 0.03292 -0.09001 -0.02729 -0.13694 0.05619 87 2S 0.02446 -0.05634 -0.02101 -0.11230 0.04651 88 12 H 1S -0.01587 -0.02743 -0.00105 0.03484 0.03379 89 2S -0.01318 -0.03034 -0.00137 0.03106 0.03227 90 13 H 1S 0.07046 -0.00579 0.00041 0.00666 0.06466 91 2S 0.05113 -0.00731 -0.00407 0.00255 0.03794 92 14 H 1S -0.14028 0.02989 -0.02864 -0.09277 0.13472 93 2S -0.10796 0.02282 -0.02304 -0.07615 0.11958 94 15 H 1S -0.00577 0.09813 0.03833 0.16459 -0.00112 95 2S -0.00255 0.07760 0.03113 0.13869 0.00488 96 16 H 1S 0.07403 -0.19650 -0.03188 0.04437 -0.00355 97 2S 0.06436 -0.17174 -0.02819 0.03912 -0.00137 98 17 C 1S -0.00445 -0.00481 -0.00066 0.00329 0.00475 99 2S 0.00765 0.00784 0.00294 -0.00779 -0.00935 100 2PX 0.19560 -0.01621 0.05146 0.12066 0.27020 101 2PY 0.07047 -0.00556 0.05286 -0.01627 -0.00158 102 2PZ 0.02398 0.16116 -0.27766 0.13246 -0.05555 103 3S 0.02018 0.02918 -0.00708 -0.00644 -0.02546 104 3PX 0.08794 -0.00437 0.03487 0.06421 0.12310 105 3PY 0.03100 0.00094 0.02825 -0.01730 -0.00485 106 3PZ 0.01035 0.07344 -0.13603 0.06787 -0.02058 107 4XX 0.00490 -0.00633 0.01006 0.00041 0.01105 108 4YY -0.00448 -0.00185 0.00535 -0.00670 -0.00626 109 4ZZ 0.00208 0.00911 -0.01603 0.00779 -0.00366 110 4XY 0.00273 -0.00051 0.00024 0.00541 0.01264 111 4XZ -0.00663 0.00119 -0.00205 -0.00191 -0.00894 112 4YZ -0.00153 0.00044 -0.00310 0.00086 -0.00104 113 18 H 1S 0.02199 0.10706 -0.18005 0.08593 -0.03806 114 2S 0.01422 0.08500 -0.15038 0.07166 -0.03493 115 19 H 1S 0.11943 -0.04585 0.09910 0.03942 0.17632 116 2S 0.09127 -0.05142 0.07749 0.03826 0.16654 117 20 H 1S -0.04793 -0.02228 0.05705 -0.08759 -0.11202 118 2S -0.03981 -0.02438 0.05266 -0.06755 -0.08778 21 22 23 24 25 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.34333 -0.32925 -0.31445 -0.31138 -0.30444 1 1 C 1S -0.01132 0.00024 -0.00825 0.01970 0.02294 2 2S 0.02301 -0.00027 0.01610 -0.04126 -0.04750 3 2PX -0.01416 0.01533 -0.05805 0.05794 0.22145 4 2PY 0.24750 0.06831 -0.00546 -0.15418 -0.09284 5 2PZ -0.04202 0.13170 -0.10823 0.07312 -0.00959 6 3S 0.05519 -0.00628 0.04655 -0.08507 -0.10675 7 3PX -0.01960 0.01166 -0.02937 0.02886 0.11382 8 3PY 0.12145 0.03515 0.00588 -0.07530 -0.05860 9 3PZ -0.02199 0.06171 -0.03770 0.03930 0.01014 10 4XX 0.01077 -0.00007 0.00004 -0.01007 0.01253 11 4YY -0.01106 -0.01039 0.01004 0.00774 -0.00439 12 4ZZ -0.00465 0.01038 -0.01229 0.00723 -0.00203 13 4XY -0.00423 -0.00114 -0.00115 0.00395 0.00708 14 4XZ -0.00259 0.00442 -0.00380 0.00212 -0.00721 15 4YZ -0.00644 -0.00619 0.00640 0.00112 0.00313 16 2 C 1S 0.00262 0.00039 -0.00648 0.01001 -0.00972 17 2S -0.00180 -0.00540 0.02401 -0.02325 0.02000 18 2PX 0.08873 -0.04979 0.06652 0.07388 -0.30240 19 2PY -0.18210 -0.11541 0.08600 0.24523 0.03969 20 2PZ 0.04860 -0.15940 0.25348 -0.13517 0.06537 21 3S -0.02537 0.01313 -0.00714 -0.03999 0.04884 22 3PX 0.03607 -0.02032 0.02681 0.03144 -0.12570 23 3PY -0.06523 -0.05459 0.02571 0.09874 0.00227 24 3PZ 0.01404 -0.07839 0.08492 -0.06634 0.03161 25 4XX 0.00462 0.00165 0.00618 -0.01483 0.00546 26 4YY 0.00013 -0.01053 0.01451 0.00523 -0.00410 27 4ZZ -0.00514 0.01100 -0.02439 0.01322 -0.00343 28 4XY -0.00574 -0.00125 0.00237 0.00783 0.01469 29 4XZ -0.00017 0.00387 0.00251 0.00396 -0.00687 30 4YZ -0.00497 -0.00283 0.00548 0.00470 0.00018 31 3 C 1S 0.01070 -0.00609 -0.00899 0.02196 -0.00786 32 2S -0.02396 0.01446 0.01914 -0.04905 0.01526 33 2PX 0.08980 -0.04658 -0.05919 -0.07407 0.32311 34 2PY -0.14043 0.04139 -0.05458 -0.24269 -0.03376 35 2PZ 0.03197 -0.10049 -0.22480 0.07454 -0.05622 36 3S -0.03230 0.01673 0.04640 -0.08733 0.04081 37 3PX 0.04906 -0.02255 -0.01711 -0.04432 0.14824 38 3PY -0.07118 0.02487 -0.01257 -0.11115 -0.01117 39 3PZ 0.02007 -0.04922 -0.08519 0.04060 -0.02835 40 4XX -0.00368 0.00277 0.00533 -0.01599 0.00300 41 4YY 0.00666 0.00267 0.01599 0.01828 -0.00038 42 4ZZ 0.00118 -0.00792 -0.02392 0.00579 -0.00447 43 4XY -0.00039 -0.00563 0.00100 0.00557 0.01109 44 4XZ -0.00068 -0.00659 0.00390 -0.00003 -0.00797 45 4YZ 0.00312 0.00247 0.00681 0.00387 0.00147 46 4 C 1S 0.00695 -0.00375 -0.00709 0.01357 0.00907 47 2S -0.01983 0.01036 0.01438 -0.03149 -0.01818 48 2PX 0.02269 0.03351 0.08115 -0.00904 -0.23759 49 2PY 0.21541 0.05032 0.03320 0.21161 0.10116 50 2PZ -0.07720 0.27359 0.15288 -0.02471 0.01840 51 3S -0.01086 0.00756 0.03565 -0.05490 -0.04555 52 3PX 0.01249 0.01368 0.03439 -0.00554 -0.10613 53 3PY 0.09438 0.01853 0.00521 0.10646 0.06039 54 3PZ -0.03718 0.13191 0.05462 -0.02080 -0.00122 55 4XX -0.01360 0.00674 0.00211 -0.01306 0.00342 56 4YY 0.01281 0.01296 0.01187 0.01592 0.00219 57 4ZZ 0.00593 -0.02225 -0.01601 0.00252 -0.00366 58 4XY 0.00502 0.00086 -0.00328 0.00176 0.00956 59 4XZ -0.00037 0.00369 -0.00003 0.00017 -0.00686 60 4YZ 0.00435 0.00735 0.00630 0.00443 0.00430 61 5 C 1S 0.01000 -0.00410 0.00143 0.01381 -0.01758 62 2S -0.02143 0.00917 -0.00371 -0.02979 0.03688 63 2PX -0.03465 -0.00771 -0.04744 -0.06850 0.20432 64 2PY -0.20333 -0.04416 -0.00808 -0.09919 -0.03972 65 2PZ 0.07847 -0.20871 -0.05649 0.01807 -0.01754 66 3S -0.04018 0.01451 -0.00527 -0.05437 0.07789 67 3PX -0.01534 -0.00710 -0.02431 -0.02408 0.10787 68 3PY -0.10060 -0.01667 0.00021 -0.04871 -0.00610 69 3PZ 0.04077 -0.09617 -0.01505 0.01658 -0.01210 70 4XX -0.01221 0.00592 0.00346 -0.00606 -0.00757 71 4YY 0.00958 0.01110 0.00456 0.00837 0.00298 72 4ZZ 0.00626 -0.01813 -0.00770 0.00091 -0.00018 73 4XY 0.00767 0.00203 -0.00103 0.00334 0.01211 74 4XZ -0.00133 0.00783 0.00447 0.00162 -0.00528 75 4YZ 0.00485 0.00578 0.00268 0.00212 0.00153 76 6 H 1S 0.06390 -0.01033 -0.00226 -0.04138 0.11744 77 2S 0.05868 -0.01132 -0.00693 -0.03689 0.14674 78 7 H 1S -0.13362 -0.08677 0.06192 0.06319 0.00331 79 2S -0.13167 -0.08617 0.07175 0.08742 0.01412 80 8 H 1S -0.03490 0.09555 -0.08916 0.05278 -0.01802 81 2S -0.03922 0.09954 -0.12155 0.07287 -0.01726 82 9 H 1S -0.04443 0.10636 -0.19034 0.10170 -0.02935 83 2S -0.04146 0.09263 -0.22506 0.11480 -0.03939 84 10 H 1S 0.06602 0.00526 0.11554 0.15086 0.01367 85 2S 0.06674 0.00605 0.13242 0.18317 0.01411 86 11 H 1S 0.01365 -0.06859 -0.17463 0.04141 -0.03413 87 2S 0.01388 -0.07143 -0.21564 0.06067 -0.04458 88 12 H 1S 0.05481 -0.19395 -0.11714 0.01632 -0.02576 89 2S 0.05222 -0.19222 -0.14938 0.02535 -0.02999 90 13 H 1S 0.12789 0.11012 0.08171 0.12972 0.04440 91 2S 0.13578 0.11210 0.09199 0.14313 0.03876 92 14 H 1S 0.11128 0.09315 0.02945 0.06476 0.03562 93 2S 0.11594 0.09596 0.04212 0.08812 0.03660 94 15 H 1S 0.05403 -0.15333 -0.05150 0.00563 -0.00025 95 2S 0.05661 -0.16425 -0.06981 0.01316 -0.00986 96 16 H 1S -0.09482 0.04115 0.03686 -0.02498 -0.11654 97 2S -0.08574 0.03781 0.03936 -0.01491 -0.13502 98 17 C 1S 0.01266 0.01631 -0.02070 -0.01394 -0.00049 99 2S -0.02582 -0.03525 0.04084 0.02959 0.00060 100 2PX -0.08790 0.06276 -0.04815 -0.02861 0.10954 101 2PY 0.16599 0.11750 -0.15652 -0.22194 -0.02513 102 2PZ -0.02570 0.12710 -0.13170 0.05255 -0.02648 103 3S -0.05554 -0.06240 0.11058 0.05660 0.00636 104 3PX -0.04049 0.02903 -0.02927 -0.01544 0.04905 105 3PY 0.07156 0.05701 -0.09516 -0.12533 -0.01248 106 3PZ -0.00377 0.06758 -0.05682 0.01250 -0.01321 107 4XX 0.00210 0.00127 -0.00085 -0.00999 0.00753 108 4YY 0.00604 -0.00629 0.00796 -0.00445 -0.00489 109 4ZZ -0.00474 0.00945 -0.01321 0.00945 -0.00285 110 4XY -0.01225 -0.00104 0.00118 0.00352 0.01313 111 4XZ 0.00139 0.00011 -0.00051 0.00242 -0.00250 112 4YZ -0.00550 0.00014 -0.00050 0.00924 -0.00104 113 18 H 1S -0.03588 0.07931 -0.09072 0.06331 -0.02027 114 2S -0.03342 0.08946 -0.12612 0.07380 -0.02472 115 19 H 1S -0.03077 0.01509 -0.00854 -0.06699 0.08841 116 2S -0.01891 0.02426 -0.01609 -0.07999 0.10381 117 20 H 1S 0.12785 -0.01038 0.00104 -0.09240 -0.06897 118 2S 0.14670 0.00041 -0.00038 -0.08759 -0.08117 26 27 28 29 30 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.08741 0.11080 0.12372 0.13033 0.14993 1 1 C 1S -0.05461 0.06075 -0.01137 0.03115 0.03352 2 2S 0.06678 -0.07484 0.00644 -0.02395 -0.03663 3 2PX 0.07576 -0.07133 -0.00516 -0.02941 -0.19780 4 2PY -0.07652 0.03828 0.02090 0.10586 -0.17206 5 2PZ 0.01358 -0.02884 0.15152 -0.02615 0.02546 6 3S 0.85462 -0.91549 0.24684 -0.64331 -0.59315 7 3PX 0.23238 -0.26617 -0.01184 -0.09129 -0.60637 8 3PY -0.27556 0.13718 0.07459 0.22418 -0.60884 9 3PZ 0.07569 -0.11563 0.33814 -0.08098 0.06638 10 4XX -0.00279 0.00444 0.00112 0.00591 0.01298 11 4YY -0.00643 0.00539 0.00009 -0.00597 -0.00899 12 4ZZ -0.00412 0.00607 -0.00316 0.00762 0.00257 13 4XY -0.00408 0.00356 -0.00006 0.00394 -0.00068 14 4XZ 0.00345 -0.00353 -0.00263 0.00026 -0.00451 15 4YZ -0.00560 0.00014 0.00305 -0.00391 -0.00574 16 2 C 1S -0.03698 0.03547 0.03214 0.00981 -0.01643 17 2S 0.03943 -0.04502 -0.02510 -0.01005 0.02808 18 2PX 0.01880 0.06400 -0.00316 -0.00608 -0.06066 19 2PY 0.00480 0.01022 -0.00439 -0.00392 -0.06340 20 2PZ -0.11804 0.01113 0.17159 -0.02795 0.02560 21 3S 0.66418 -0.56875 -0.57882 -0.16744 0.18835 22 3PX 0.00576 0.20301 -0.07339 0.03802 0.19869 23 3PY 0.07211 0.08572 -0.03371 -0.17534 0.00847 24 3PZ -0.31455 0.03463 0.39096 -0.07744 0.02349 25 4XX -0.00382 0.00036 -0.00116 -0.00009 -0.02292 26 4YY 0.00084 0.00275 -0.00185 0.00365 0.01583 27 4ZZ -0.00524 0.00382 0.01325 -0.00124 0.00436 28 4XY 0.00282 0.00087 -0.00291 -0.00721 -0.00198 29 4XZ -0.00184 -0.00368 0.00146 -0.00455 -0.00649 30 4YZ -0.00181 -0.00266 -0.00183 0.00309 -0.00214 31 3 C 1S -0.05599 -0.00955 -0.01520 0.04660 0.00543 32 2S 0.07367 0.01476 0.00337 -0.03994 -0.04895 33 2PX -0.01931 0.04098 -0.00660 0.02822 -0.06052 34 2PY -0.10765 -0.04235 0.02708 0.15549 -0.13170 35 2PZ 0.06783 0.00963 0.21067 0.00870 0.03930 36 3S 0.82199 0.15219 0.34197 -0.83873 0.38090 37 3PX -0.11033 0.39080 -0.03562 0.18077 -0.06365 38 3PY -0.36996 -0.21101 0.05708 0.41414 -0.32610 39 3PZ 0.26084 0.07936 0.47768 0.00405 0.08443 40 4XX -0.00688 -0.00488 0.00141 -0.00108 0.01897 41 4YY -0.00358 0.00552 0.00071 0.01049 -0.00364 42 4ZZ -0.00243 -0.00160 -0.00727 0.00235 -0.01408 43 4XY -0.00214 -0.00669 -0.00146 -0.00504 -0.00289 44 4XZ -0.00427 0.00822 -0.00051 -0.00242 0.00038 45 4YZ -0.00553 -0.00261 0.00279 0.00079 -0.00240 46 4 C 1S -0.04862 -0.05733 0.01951 -0.05870 -0.03722 47 2S 0.05930 0.06669 -0.01130 0.05239 0.05103 48 2PX -0.02024 0.05421 0.01554 0.01824 -0.00209 49 2PY 0.11319 0.04302 0.03413 0.16581 -0.05070 50 2PZ -0.04981 -0.06106 0.16235 0.05421 0.01652 51 3S 0.77087 0.99425 -0.36678 0.98262 0.52269 52 3PX -0.06694 0.32032 0.10530 -0.01525 -0.18160 53 3PY 0.34826 0.14388 0.13438 0.26362 -0.00336 54 3PZ -0.18086 -0.18808 0.32951 0.21979 0.02170 55 4XX -0.00637 0.00277 -0.00152 -0.00161 -0.01796 56 4YY -0.00087 -0.00555 -0.00135 -0.01490 0.00791 57 4ZZ -0.00320 -0.00913 0.00871 0.00055 0.00258 58 4XY -0.00474 0.00428 0.00266 -0.00466 0.00061 59 4XZ 0.00181 -0.00286 -0.00097 0.00175 0.00305 60 4YZ -0.00456 -0.00279 -0.00629 0.00482 -0.00340 61 5 C 1S -0.02316 -0.10414 -0.02558 0.03663 0.05820 62 2S 0.02533 0.12764 0.02306 -0.03390 -0.07596 63 2PX -0.07277 -0.09795 0.00706 -0.02445 0.02966 64 2PY -0.04635 -0.03788 0.01129 0.12383 -0.10897 65 2PZ 0.02736 0.02538 0.11684 0.01985 0.03216 66 3S 0.41235 1.64868 0.47818 -0.67229 -0.89434 67 3PX -0.21028 -0.34422 0.03876 -0.12245 0.06954 68 3PY -0.16598 -0.16651 0.01896 0.29084 -0.37844 69 3PZ 0.10660 0.11918 0.26830 0.03876 0.11714 70 4XX -0.00170 -0.00571 0.00225 -0.00044 0.01175 71 4YY -0.00043 -0.00967 -0.00130 0.00671 0.00002 72 4ZZ -0.00365 -0.00924 -0.00612 0.00092 -0.00040 73 4XY 0.00564 0.00457 0.00050 0.00658 -0.00191 74 4XZ -0.00192 -0.00485 0.00439 0.00179 0.00019 75 4YZ -0.00343 -0.00197 0.00114 0.00038 -0.00248 76 6 H 1S -0.01013 0.01255 0.00826 0.02525 0.06566 77 2S -0.45612 0.51979 0.11883 0.21789 1.23474 78 7 H 1S -0.02757 0.01003 0.00644 -0.02545 -0.05788 79 2S -0.53568 0.38878 0.19900 0.36747 -0.67065 80 8 H 1S 0.00851 0.00659 -0.02610 0.02957 0.00790 81 2S -0.37925 0.50976 -0.63081 0.39836 0.12661 82 9 H 1S 0.00372 0.00321 0.07531 -0.01502 0.01672 83 2S -0.56823 0.24952 0.96664 -0.07761 0.02479 84 10 H 1S -0.01079 0.01375 0.01940 0.03862 -0.03256 85 2S -0.61482 -0.15478 0.25176 0.89857 -0.50284 86 11 H 1S 0.01264 -0.00279 -0.04638 -0.00144 -0.05512 87 2S -0.51995 -0.13164 -0.92070 0.25592 -0.25535 88 12 H 1S 0.00864 -0.01813 0.04925 0.01839 0.01456 89 2S -0.45303 -0.60301 0.75028 -0.08993 -0.13588 90 13 H 1S 0.00102 -0.00948 -0.02601 -0.05718 0.01998 91 2S -0.51391 -0.46177 -0.29612 -0.95378 -0.05661 92 14 H 1S 0.00655 -0.01768 0.00555 0.03741 -0.01731 93 2S -0.26744 -0.79223 0.04012 0.70034 -0.04146 94 15 H 1S -0.00109 -0.00913 -0.03109 -0.00282 -0.00541 95 2S -0.25933 -0.75060 -0.62044 0.16422 0.17973 96 16 H 1S -0.01817 -0.02016 0.00999 -0.01257 0.03706 97 2S -0.23794 -0.78478 0.00104 -0.11211 0.78382 98 17 C 1S -0.06980 0.02913 -0.01560 -0.05745 -0.00664 99 2S 0.09607 -0.03770 0.00608 0.05773 0.03292 100 2PX 0.02601 -0.05386 -0.00811 -0.10927 -0.19998 101 2PY 0.09020 -0.03424 0.01331 0.14777 -0.01825 102 2PZ 0.02553 -0.03897 0.15256 -0.04839 0.02573 103 3S 0.95891 -0.49328 0.35383 1.01973 -0.12602 104 3PX 0.12882 -0.12978 0.01231 -0.30637 -0.59785 105 3PY 0.32980 -0.15782 0.00313 0.31413 0.04708 106 3PZ 0.12760 -0.14502 0.29619 -0.15391 0.09313 107 4XX -0.01182 -0.00050 -0.00126 -0.00609 -0.00055 108 4YY -0.00486 0.00113 0.00217 -0.00180 -0.00577 109 4ZZ -0.00039 0.00530 -0.00460 -0.00493 0.00526 110 4XY 0.00037 -0.00588 0.00093 0.00159 0.00524 111 4XZ 0.00318 0.00067 0.00049 -0.00107 -0.00390 112 4YZ 0.00673 -0.00239 -0.00340 -0.00151 0.00019 113 18 H 1S 0.02317 0.01824 -0.02193 -0.00538 0.01637 114 2S -0.43009 0.36360 -0.63433 -0.16361 -0.07297 115 19 H 1S -0.03232 -0.01885 0.00085 -0.00563 0.03030 116 2S -0.59981 0.27008 0.06232 -0.18463 0.77123 117 20 H 1S -0.02030 0.02098 0.00190 -0.02368 -0.03494 118 2S -0.50541 0.17857 0.04230 -0.98016 -0.51402 31 32 33 34 35 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.15866 0.16475 0.16978 0.17940 0.18661 1 1 C 1S -0.11222 0.00224 -0.03480 0.02334 -0.02803 2 2S 0.13660 -0.00950 0.03663 -0.02538 0.01389 3 2PX -0.05242 0.00324 -0.04790 -0.01038 0.01945 4 2PY -0.07572 -0.06776 -0.06089 -0.08578 0.04493 5 2PZ -0.01732 -0.17978 0.03613 -0.00539 0.17721 6 3S 1.77475 -0.00073 0.58050 -0.40489 0.58498 7 3PX -0.28918 -0.00005 -0.21892 0.06238 -0.08435 8 3PY -0.15174 -0.19118 -0.15184 -0.33032 0.22758 9 3PZ -0.02822 -0.67746 0.00818 -0.12081 0.45246 10 4XX -0.00813 0.00458 0.00203 -0.00380 0.00468 11 4YY -0.01032 -0.00713 -0.00866 0.00502 0.00155 12 4ZZ -0.00591 0.00288 -0.00045 0.00285 -0.01381 13 4XY 0.00498 -0.00256 0.00327 -0.00443 0.00212 14 4XZ -0.00315 -0.00410 -0.00396 -0.00191 -0.00923 15 4YZ -0.00239 0.00231 0.00137 -0.00060 0.00752 16 2 C 1S 0.01896 0.03924 0.06788 0.01315 0.03030 17 2S -0.02410 -0.03471 -0.06074 -0.01800 -0.03468 18 2PX -0.05932 -0.00407 -0.02746 0.10767 -0.01114 19 2PY 0.10507 -0.07379 -0.06913 -0.00106 0.03098 20 2PZ -0.03062 0.06233 0.06165 0.07419 0.12490 21 3S -0.27377 -0.74363 -1.24788 -0.25753 -0.54698 22 3PX -0.14832 -0.09533 -0.08208 0.53859 -0.16132 23 3PY 0.48880 -0.16508 -0.28535 0.05831 0.25608 24 3PZ -0.04263 0.49260 0.19933 0.33172 0.49401 25 4XX 0.00059 0.00079 -0.00029 -0.00119 0.00114 26 4YY 0.00868 0.01455 0.01006 -0.00001 0.00192 27 4ZZ -0.00556 -0.00884 0.00453 0.00321 0.00304 28 4XY -0.01529 0.00947 -0.00064 0.00839 0.01089 29 4XZ -0.00267 -0.00132 0.00892 -0.00834 0.00730 30 4YZ -0.00689 -0.00084 0.00693 -0.00262 -0.01846 31 3 C 1S 0.01512 -0.00804 0.03370 -0.08275 0.00662 32 2S -0.02573 0.01239 -0.04493 0.11396 0.00863 33 2PX -0.02497 0.04086 -0.01843 -0.01153 0.06067 34 2PY 0.03419 -0.09317 -0.04623 -0.04357 -0.05231 35 2PZ -0.00745 -0.08582 -0.13352 0.04198 -0.04020 36 3S -0.20665 0.04186 -0.61939 1.21320 -0.17765 37 3PX -0.00644 0.06231 0.13007 0.18589 0.11555 38 3PY 0.10610 -0.31481 -0.09919 -0.03564 -0.34671 39 3PZ -0.01535 -0.44294 -0.56544 0.01885 -0.15636 40 4XX -0.00837 0.00423 -0.00602 -0.00638 0.00619 41 4YY 0.01411 -0.00645 0.00307 -0.00798 0.00046 42 4ZZ -0.00148 -0.00140 0.00831 -0.00448 -0.00373 43 4XY 0.00767 -0.00838 -0.00349 -0.00259 -0.00955 44 4XZ 0.00010 -0.00165 0.00193 0.00921 0.00308 45 4YZ 0.00073 0.00365 0.00520 0.00594 -0.00464 46 4 C 1S 0.02262 0.02221 0.01218 -0.01640 -0.05965 47 2S -0.03542 -0.01369 -0.02244 0.01623 0.07129 48 2PX 0.00460 0.03603 0.03221 -0.08566 0.01641 49 2PY 0.07353 0.00339 -0.01926 -0.03152 0.06250 50 2PZ 0.00603 0.19456 0.00825 -0.00879 0.03186 51 3S -0.29698 -0.46593 -0.22835 0.27577 1.05136 52 3PX 0.17768 0.06212 0.24161 -0.39244 0.07249 53 3PY 0.12889 0.06711 -0.18569 -0.36704 0.33031 54 3PZ 0.04700 0.59199 0.32125 0.06714 0.17130 55 4XX 0.00907 -0.00527 0.00408 0.00565 -0.00158 56 4YY -0.00615 0.00476 0.00061 -0.00671 0.00187 57 4ZZ -0.00020 0.00704 -0.00643 -0.00301 -0.00898 58 4XY 0.00187 -0.00513 0.00158 -0.01561 0.00361 59 4XZ -0.00360 -0.01140 0.00115 0.00579 -0.00019 60 4YZ 0.00047 -0.00024 0.01306 0.00763 -0.00005 61 5 C 1S -0.03775 -0.01078 -0.03659 0.05124 0.04506 62 2S 0.04333 0.00748 0.04219 -0.04765 -0.04156 63 2PX -0.01878 0.03736 -0.10656 -0.13597 0.06120 64 2PY 0.11005 -0.02646 0.00803 0.22829 -0.09085 65 2PZ 0.02988 0.14158 -0.20346 -0.05115 -0.12941 66 3S 0.61623 0.19178 0.58558 -0.95697 -0.77907 67 3PX 0.02063 0.10774 -0.31164 -0.69792 0.05878 68 3PY 0.31669 -0.03988 0.11238 0.79881 -0.41831 69 3PZ 0.04668 0.32236 -0.70934 -0.14601 -0.38654 70 4XX -0.00704 0.00315 -0.00518 -0.00460 0.00772 71 4YY 0.00118 0.00313 -0.00667 0.00566 0.00020 72 4ZZ -0.00246 -0.00949 0.00269 0.00882 0.00382 73 4XY 0.00044 0.00273 0.00260 0.01173 0.00430 74 4XZ 0.00134 0.00909 0.00132 -0.00913 0.00146 75 4YZ 0.00145 0.00490 0.00406 0.00764 -0.00447 76 6 H 1S 0.00386 0.01252 0.03252 -0.02468 0.03651 77 2S -0.34851 -0.17428 0.15202 0.13211 0.06305 78 7 H 1S -0.02223 -0.03849 -0.04029 0.00501 0.03521 79 2S -0.98031 -0.57909 -0.51872 -0.19872 0.34326 80 8 H 1S -0.01584 0.02665 -0.00384 0.01354 -0.08453 81 2S -0.63295 0.79315 -0.30555 0.20876 -0.94882 82 9 H 1S -0.02597 -0.04212 0.02509 0.02799 0.03701 83 2S -0.07790 0.51570 0.69286 0.51286 0.76440 84 10 H 1S 0.06693 -0.03517 -0.00381 -0.01346 -0.01388 85 2S 0.34678 -0.55437 -0.15087 -0.53386 -0.27369 86 11 H 1S -0.00779 -0.00229 0.04830 -0.02371 -0.01815 87 2S 0.09015 0.34898 0.88633 -0.62452 0.15699 88 12 H 1S 0.00946 0.04219 -0.02989 -0.00980 -0.04939 89 2S 0.18008 0.94620 0.19150 -0.06001 -0.32470 90 13 H 1S -0.03333 -0.00021 0.04085 -0.00484 -0.00779 91 2S -0.17876 -0.13408 0.23042 0.18197 -0.71079 92 14 H 1S 0.01571 0.03093 -0.01382 0.06651 -0.02148 93 2S 0.22244 0.12638 -0.51252 1.16027 -0.32453 94 15 H 1S -0.01033 -0.05562 0.03142 0.04329 0.02652 95 2S -0.31644 -0.66616 0.66748 0.59619 0.80017 96 16 H 1S -0.01481 0.01768 -0.03219 -0.10217 0.01859 97 2S -0.47198 0.27901 -0.89160 -1.01345 0.51741 98 17 C 1S 0.06683 -0.04317 -0.08401 0.02387 0.02441 99 2S -0.07197 0.06385 0.08543 -0.01380 -0.02965 100 2PX -0.13961 0.07593 -0.02176 0.01280 0.07183 101 2PY -0.00109 -0.01400 -0.03861 -0.03759 0.04658 102 2PZ -0.08875 -0.18898 0.07749 -0.02289 -0.15122 103 3S -1.19149 0.53161 1.39556 -0.52418 -0.45698 104 3PX -0.46829 0.27304 -0.24246 0.06045 0.35388 105 3PY 0.13209 -0.04642 -0.27771 0.05047 0.20952 106 3PZ -0.28894 -0.72614 0.15803 -0.13966 -0.67261 107 4XX 0.00811 -0.00827 0.00066 -0.00629 -0.01238 108 4YY -0.00638 -0.00621 -0.01159 0.00515 0.00419 109 4ZZ 0.01248 0.00499 -0.00872 0.00629 0.01117 110 4XY 0.01192 -0.00192 0.00081 -0.00599 -0.00606 111 4XZ -0.00233 0.00046 -0.00448 -0.00266 0.00605 112 4YZ 0.00324 -0.00711 -0.00600 -0.00122 -0.00536 113 18 H 1S 0.05830 0.04126 -0.03994 0.02220 0.07261 114 2S 0.89102 0.64469 -0.82536 0.31934 0.97476 115 19 H 1S 0.05421 -0.03526 0.03713 -0.03725 -0.07280 116 2S 0.88442 -0.84029 -0.08522 -0.01662 -0.59517 117 20 H 1S -0.07518 -0.00428 -0.01718 0.02628 0.00696 118 2S -0.29204 -0.20754 -0.43662 0.25414 0.06407 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.19451 0.19903 0.21730 0.22072 0.23743 1 1 C 1S 0.00109 0.03838 -0.00882 0.00341 0.02965 2 2S -0.01518 -0.03559 -0.01477 0.00774 -0.01767 3 2PX -0.09442 -0.11211 -0.13340 0.02927 0.15247 4 2PY -0.08885 0.01807 -0.12880 -0.07457 -0.16333 5 2PZ 0.14543 0.12836 -0.15168 0.03853 -0.04723 6 3S 0.15084 -0.65261 0.38305 -0.15060 -0.52971 7 3PX -0.40463 -0.26530 -0.61305 0.02476 0.69082 8 3PY -0.24327 -0.00617 -0.30139 -0.48874 -0.88884 9 3PZ 0.57331 0.68608 -0.49692 0.15734 -0.12551 10 4XX 0.01050 0.01022 -0.00144 0.01082 0.00949 11 4YY 0.00335 0.00689 -0.00279 -0.01109 0.00352 12 4ZZ -0.01236 -0.00588 0.00321 0.00079 -0.00958 13 4XY 0.00155 0.00159 0.00399 -0.00229 -0.02241 14 4XZ -0.00510 0.00547 -0.00413 -0.00435 -0.00237 15 4YZ -0.00037 -0.00612 -0.00398 -0.00960 -0.00253 16 2 C 1S -0.01505 -0.05404 0.01681 -0.00324 -0.11749 17 2S 0.00762 0.06662 -0.03806 0.02309 0.11231 18 2PX -0.01193 0.02087 -0.01925 0.07038 0.08164 19 2PY -0.02663 -0.01586 0.04135 -0.01273 -0.01464 20 2PZ -0.04224 -0.16630 -0.03657 0.01066 0.17560 21 3S 0.31353 0.94448 -0.11656 -0.11173 2.21100 22 3PX -0.20108 0.02001 -0.39099 0.64302 0.37849 23 3PY 0.09973 -0.00604 0.41017 -0.14715 -0.01112 24 3PZ -0.20588 -0.72980 -0.18411 -0.05178 0.80186 25 4XX -0.00649 -0.00438 0.00563 -0.01285 -0.01536 26 4YY 0.00082 0.00518 0.00140 0.00487 -0.00708 27 4ZZ 0.00278 -0.00980 -0.00326 0.00697 0.00563 28 4XY 0.00940 0.00516 -0.00399 0.00029 0.00514 29 4XZ 0.01424 0.00721 -0.00742 -0.01565 0.00146 30 4YZ -0.00743 -0.00873 -0.00117 -0.00920 0.00793 31 3 C 1S 0.05657 -0.00759 0.00462 0.01991 0.08492 32 2S -0.05587 0.01302 0.01430 -0.04411 -0.08521 33 2PX 0.01077 -0.06086 0.04444 0.12284 -0.00287 34 2PY -0.01461 -0.01235 0.12423 0.15352 -0.02863 35 2PZ -0.07108 0.00778 0.11563 0.16489 -0.02833 36 3S -0.98889 0.11312 -0.17177 -0.25412 -1.58388 37 3PX 0.10330 -0.02668 0.01257 0.69723 -0.14075 38 3PY -0.20884 -0.06480 -0.01138 0.80381 -0.10434 39 3PZ -0.10454 0.02688 0.62710 0.46809 -0.25807 40 4XX 0.00651 0.00020 -0.00515 0.01050 0.01768 41 4YY -0.00927 0.00114 0.01675 -0.00372 0.00118 42 4ZZ 0.01500 -0.00247 -0.00569 -0.00540 -0.00913 43 4XY -0.00778 -0.01044 -0.00450 -0.00147 0.00087 44 4XZ 0.00463 -0.01601 -0.00197 0.01242 0.00025 45 4YZ -0.01123 0.00297 -0.00932 0.00758 0.00518 46 4 C 1S -0.02539 0.04768 0.01174 -0.00294 -0.06511 47 2S 0.02811 -0.05235 -0.01284 0.00494 0.08412 48 2PX 0.07160 0.02091 0.11873 0.02318 -0.01142 49 2PY -0.06648 0.01448 0.09643 -0.20928 0.02149 50 2PZ -0.08478 0.20561 0.00716 -0.08216 0.14388 51 3S 0.46941 -0.84439 -0.08779 -0.05853 1.03974 52 3PX 0.34777 0.04131 0.67055 -0.16940 -0.01775 53 3PY -0.30960 0.04407 0.48165 -1.06067 -0.00963 54 3PZ -0.38622 0.83319 -0.15862 -0.25516 0.59302 55 4XX -0.00091 0.00244 0.01787 -0.00892 -0.01642 56 4YY -0.00351 -0.00378 -0.00834 0.00178 0.00010 57 4ZZ 0.00078 0.01113 -0.00468 0.00450 0.00661 58 4XY -0.00496 -0.00189 0.01334 0.00917 0.00394 59 4XZ -0.01835 0.00770 0.00588 0.01177 0.00037 60 4YZ 0.00212 -0.00030 -0.00874 0.01077 0.00496 61 5 C 1S -0.00590 -0.02623 -0.01182 -0.00988 0.01023 62 2S 0.00839 0.01870 0.00997 0.01811 -0.00963 63 2PX 0.01340 -0.10061 0.12173 -0.05842 -0.14525 64 2PY 0.16734 0.00142 0.06461 -0.10591 -0.01928 65 2PZ 0.16705 -0.08309 -0.14718 0.01410 -0.01098 66 3S 0.12154 0.47233 0.26784 0.04232 -0.10789 67 3PX 0.09144 -0.26699 0.56850 -0.29685 -0.53726 68 3PY 0.61607 0.03216 0.11003 -0.12142 -0.28697 69 3PZ 0.70189 -0.54944 -0.56325 0.12912 -0.08856 70 4XX 0.00347 -0.00341 -0.00504 0.00094 0.01944 71 4YY 0.00611 -0.00616 -0.00254 -0.01186 -0.00833 72 4ZZ -0.00996 0.00085 0.00866 0.00505 -0.00824 73 4XY -0.00465 0.00488 -0.00606 -0.00834 0.00433 74 4XZ -0.00254 0.01108 0.00560 -0.01244 0.00355 75 4YZ 0.00582 0.00487 -0.00298 0.00300 -0.00179 76 6 H 1S 0.07150 0.04288 0.02935 0.04578 -0.00739 77 2S 0.83711 0.88352 0.46121 0.21415 -0.28124 78 7 H 1S -0.00257 0.01554 -0.04964 -0.07093 -0.04866 79 2S -0.18456 0.46166 -0.95828 -0.42684 -0.56344 80 8 H 1S -0.07900 -0.03816 0.03270 0.00006 -0.04098 81 2S -0.78111 -0.47543 0.59381 -0.18530 0.15137 82 9 H 1S 0.01415 -0.06222 -0.01700 0.02668 0.03677 83 2S -0.26643 -1.19960 -0.15038 0.06412 0.15265 84 10 H 1S -0.06612 -0.00307 0.04441 0.04163 0.04200 85 2S 0.00666 -0.11963 0.53959 1.19380 0.48518 86 11 H 1S 0.07690 -0.01630 -0.05838 -0.03582 -0.01978 87 2S 0.69181 -0.10280 -0.67307 -0.52457 0.70639 88 12 H 1S -0.01437 0.07351 -0.03418 0.01340 0.03750 89 2S -0.56606 1.33589 -0.11720 -0.22651 0.30272 90 13 H 1S -0.00782 -0.01645 -0.06110 0.07671 0.00743 91 2S 0.19553 -0.09814 -0.58448 1.26799 -0.65724 92 14 H 1S 0.05475 -0.00340 -0.02185 -0.05577 -0.05059 93 2S 1.00202 -0.37195 -0.09109 -0.41080 -0.33214 94 15 H 1S -0.07009 0.01328 0.05653 0.02395 -0.03521 95 2S -0.88988 0.35086 0.68955 -0.13224 0.03938 96 16 H 1S 0.02112 -0.03104 0.02197 0.00108 0.03009 97 2S -0.08726 -0.66741 0.08857 -0.05471 -0.26629 98 17 C 1S -0.01371 0.00680 0.00346 -0.02298 0.06074 99 2S 0.02702 -0.00189 -0.00525 0.01921 -0.02855 100 2PX 0.14053 0.02187 0.19989 0.11612 0.05575 101 2PY -0.04477 0.01809 -0.08033 0.11518 -0.03220 102 2PZ 0.02343 -0.09371 0.07796 -0.15406 0.08251 103 3S 0.16366 -0.11044 -0.15215 0.53538 -1.29477 104 3PX 0.50967 0.11361 0.75790 -0.00563 0.24456 105 3PY -0.13736 0.02789 -0.28495 0.40670 0.53028 106 3PZ 0.12737 -0.09763 0.21946 -0.44081 0.32676 107 4XX -0.00262 -0.00317 0.00280 -0.00237 -0.00799 108 4YY -0.00113 0.00061 -0.00831 -0.00524 0.02702 109 4ZZ 0.00133 0.00566 0.00247 0.00384 -0.00726 110 4XY -0.00630 -0.00576 0.00111 0.01090 0.00812 111 4XZ 0.00523 0.00443 0.00939 -0.01061 -0.00212 112 4YZ 0.00054 0.00982 0.00127 0.00425 -0.00117 113 18 H 1S 0.00229 0.03474 0.01700 0.02551 -0.05277 114 2S -0.21463 0.36414 -0.25038 0.46227 -0.07540 115 19 H 1S -0.03780 -0.03964 -0.03385 0.00765 -0.00079 116 2S -0.58863 -0.23557 -0.61879 -0.69901 0.23766 117 20 H 1S 0.03840 0.00341 0.02738 -0.06780 0.01806 118 2S 0.50639 0.03306 0.97873 -0.67169 0.60214 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.25187 0.26761 0.27450 0.28681 0.49574 1 1 C 1S -0.02331 0.02119 -0.03108 -0.03170 0.00724 2 2S -0.01169 -0.02434 -0.01614 0.02548 0.12160 3 2PX 0.13736 0.11620 0.02935 -0.11305 -0.29659 4 2PY -0.08260 -0.02741 0.14692 -0.03460 0.31568 5 2PZ 0.01173 0.04562 -0.13269 0.01174 -0.04448 6 3S 0.66732 -0.37802 1.02616 0.53502 -0.35533 7 3PX 0.24114 0.23630 -0.58969 -0.87624 0.57459 8 3PY 0.17043 -0.53183 0.78587 -0.01743 -0.59472 9 3PZ 0.27309 0.29408 -0.45328 -0.07566 0.10258 10 4XX 0.00470 -0.00663 0.00660 -0.02499 0.00895 11 4YY -0.00729 0.01171 -0.00586 0.01127 0.01236 12 4ZZ -0.00262 -0.00295 -0.00309 0.00702 0.00660 13 4XY 0.00979 -0.00631 0.01385 0.01630 -0.03467 14 4XZ 0.01363 -0.00180 -0.01735 -0.00943 0.01028 15 4YZ -0.00338 -0.01845 0.00567 -0.00493 -0.01840 16 2 C 1S 0.06496 0.01264 0.00025 0.05091 0.00036 17 2S -0.03783 -0.03014 0.01903 -0.02752 -0.10060 18 2PX -0.00117 0.34759 -0.15714 0.06353 0.19328 19 2PY -0.19103 0.04894 0.24160 0.28266 -0.15669 20 2PZ -0.21080 -0.05136 -0.03236 -0.07037 0.00647 21 3S -1.50186 -0.10922 -0.21324 -1.21013 0.69268 22 3PX -0.00342 1.58658 -0.81052 0.76644 -0.10092 23 3PY -0.88895 0.48382 1.41524 1.10872 -0.02106 24 3PZ -1.04317 -0.26054 -0.28472 -0.27577 0.08892 25 4XX -0.00541 0.01071 -0.00761 0.01487 0.04702 26 4YY 0.00719 -0.00593 0.00273 -0.00889 -0.00462 27 4ZZ 0.00592 -0.00372 0.00614 -0.00177 -0.03870 28 4XY 0.01489 0.01099 -0.00139 0.00568 -0.06286 29 4XZ -0.00490 -0.01146 0.00180 -0.00351 0.01289 30 4YZ 0.01048 -0.00537 -0.01074 0.00185 -0.02783 31 3 C 1S 0.01164 -0.03592 0.05355 -0.06485 -0.00468 32 2S -0.02094 0.02100 -0.03551 0.05041 0.02640 33 2PX 0.16621 0.28168 0.11730 0.03483 0.03238 34 2PY -0.02198 -0.06294 -0.18692 0.19565 -0.05574 35 2PZ 0.08033 -0.11249 0.08946 -0.20305 -0.04277 36 3S -0.23054 0.82075 -1.15545 1.44138 -0.46837 37 3PX 0.88872 1.28497 0.99413 0.54315 -0.11302 38 3PY 0.24896 -0.17870 -1.12385 0.75759 -0.25699 39 3PZ 0.29257 -0.45723 0.46597 -0.94139 0.17535 40 4XX -0.00279 -0.01577 0.00439 -0.01244 -0.05817 41 4YY -0.00156 0.01245 0.00641 0.00198 0.02623 42 4ZZ 0.00343 -0.00131 -0.00435 0.00423 0.00824 43 4XY -0.01928 -0.01434 -0.00230 0.00359 0.03558 44 4XZ -0.00702 0.01419 0.00592 0.00314 -0.00759 45 4YZ 0.01146 -0.00017 -0.01687 0.01287 0.01119 46 4 C 1S -0.07664 0.01615 -0.06033 0.00038 0.00222 47 2S 0.06798 -0.02179 0.02171 -0.01017 -0.11264 48 2PX -0.06479 0.26347 0.02755 -0.27191 -0.45146 49 2PY -0.05937 0.04166 -0.21530 0.04850 -0.07638 50 2PZ 0.10127 0.01076 0.12606 0.06226 0.03427 51 3S 1.51950 -0.30367 1.54034 0.21383 0.71385 52 3PX -0.15376 0.87398 0.60207 -1.40376 0.62581 53 3PY -0.44194 -0.07027 -1.09562 0.10963 0.06107 54 3PZ 0.50352 0.30254 0.65080 0.34648 -0.00033 55 4XX -0.00444 0.01165 -0.00257 0.01564 0.04651 56 4YY -0.01680 -0.00937 -0.00256 -0.00619 -0.02128 57 4ZZ 0.00796 -0.00249 0.00116 -0.00711 -0.02617 58 4XY 0.01154 0.01154 0.01105 -0.01444 0.03588 59 4XZ 0.00268 -0.01193 -0.01043 0.00542 -0.02480 60 4YZ 0.00318 0.00915 0.01100 0.00285 -0.01312 61 5 C 1S 0.04275 -0.02595 0.03189 0.02539 0.01108 62 2S -0.01045 0.05375 -0.01924 0.01358 0.04142 63 2PX 0.01324 0.23628 -0.02207 -0.01039 0.29861 64 2PY -0.03570 0.01156 0.01149 -0.14621 0.19074 65 2PZ 0.04903 -0.00520 -0.01515 0.10003 -0.10931 66 3S -0.94027 0.21643 -0.60968 -0.81862 0.06932 67 3PX -0.56100 0.74313 -0.64217 -0.59019 -0.60007 68 3PY -0.27401 0.30466 0.17059 -0.73027 -0.31534 69 3PZ 0.13877 -0.29562 -0.05309 0.39707 0.19645 70 4XX 0.01501 -0.01756 0.02089 -0.00652 0.04958 71 4YY -0.00522 0.00444 -0.01201 0.00834 -0.00898 72 4ZZ 0.00138 0.00899 -0.00456 0.00231 -0.01413 73 4XY 0.01300 -0.00465 0.00347 0.02432 0.02987 74 4XZ -0.00530 0.01040 -0.00410 -0.01087 -0.02409 75 4YZ 0.00070 0.01282 0.01214 -0.00908 -0.01612 76 6 H 1S -0.01298 -0.03887 0.06505 0.00399 -0.08539 77 2S -0.51200 -0.08280 -0.31700 0.50082 0.04096 78 7 H 1S -0.01768 -0.01295 0.02960 0.03583 -0.09252 79 2S -0.12358 -0.03739 0.23951 -0.39194 0.01355 80 8 H 1S -0.00490 -0.01141 -0.00460 0.03850 -0.01673 81 2S -0.40284 -0.22884 0.38373 -0.05648 -0.01190 82 9 H 1S -0.01110 -0.01636 0.01300 -0.01295 -0.11777 83 2S -0.56167 -0.16412 -0.30630 -0.00089 0.03179 84 10 H 1S 0.00560 0.02038 -0.03077 0.05505 0.12378 85 2S 0.37858 -0.39137 -0.41325 0.19441 -0.18078 86 11 H 1S 0.01055 0.00486 -0.02993 0.04106 0.03597 87 2S -0.23641 0.24012 -0.17521 0.59028 -0.03900 88 12 H 1S 0.04553 0.00975 0.02610 -0.01970 -0.06209 89 2S 0.13202 0.32688 0.29961 0.29611 0.00086 90 13 H 1S -0.04223 -0.01302 0.04915 -0.03128 -0.07779 91 2S -0.41544 -0.08767 0.42015 -0.20308 -0.06267 92 14 H 1S -0.01927 0.05776 -0.01931 -0.00385 -0.10508 93 2S 0.03688 0.20179 0.21533 -0.39944 -0.01143 94 15 H 1S -0.00744 0.04074 -0.02739 -0.00492 -0.09666 95 2S 0.06402 0.17694 0.20541 -0.30806 -0.03031 96 16 H 1S -0.01196 0.01409 -0.00430 -0.08130 -0.03942 97 2S 0.23185 0.42386 -0.20831 0.37720 -0.01957 98 17 C 1S -0.02294 0.01116 0.01546 0.01928 -0.00787 99 2S -0.00773 -0.00425 -0.00116 -0.00890 -0.05115 100 2PX -0.03713 -0.04224 -0.00714 0.07846 0.24330 101 2PY -0.26755 0.05035 0.09089 0.03053 0.10891 102 2PZ -0.02023 0.08869 0.07459 0.10642 0.12375 103 3S 0.58484 -0.36143 -0.41793 -0.46152 0.07732 104 3PX -0.28157 -0.50391 0.28638 0.27875 -0.40735 105 3PY -1.38756 0.45909 0.49298 0.29744 -0.11995 106 3PZ -0.10086 0.40982 0.52928 0.57042 -0.22690 107 4XX 0.00888 -0.00827 0.00116 -0.00506 0.01122 108 4YY -0.01476 0.00189 0.00081 0.01038 -0.05373 109 4ZZ 0.00416 0.00421 -0.00009 0.00024 0.01645 110 4XY -0.01776 -0.01215 0.00968 -0.00578 0.02655 111 4XZ -0.00429 -0.01323 0.01244 0.00031 -0.01594 112 4YZ -0.00969 0.01389 0.01042 0.01287 0.00451 113 18 H 1S 0.02155 0.00554 -0.02554 -0.03215 0.11931 114 2S -0.01810 -0.32168 -0.40655 -0.49517 0.00637 115 19 H 1S 0.02785 -0.01885 -0.00284 -0.06187 0.15158 116 2S 0.43221 0.45490 -0.00124 -0.15869 0.00185 117 20 H 1S 0.07965 -0.01843 -0.04450 0.02603 -0.19410 118 2S 0.74796 -0.36356 -0.09238 0.42246 -0.06552 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.51295 0.52151 0.52447 0.53652 0.56102 1 1 C 1S -0.00022 -0.00071 0.00986 0.00278 0.00104 2 2S -0.02222 0.04328 -0.09183 -0.04524 -0.05647 3 2PX 0.28900 0.07363 0.08129 0.17867 0.01270 4 2PY 0.25964 0.21484 -0.13310 -0.00732 -0.11039 5 2PZ 0.00098 0.01979 -0.39563 0.08341 -0.06241 6 3S 0.12204 -0.13385 0.57961 -0.11256 0.30983 7 3PX -0.50752 -0.05644 -0.04168 -0.38457 0.01850 8 3PY -0.50321 -0.26867 0.15386 -0.06890 0.22095 9 3PZ -0.01313 -0.04332 0.69681 -0.02081 0.10715 10 4XX 0.03658 0.05549 0.03982 -0.00740 0.00349 11 4YY -0.03631 -0.05545 0.05686 -0.00802 0.00609 12 4ZZ -0.00248 0.00574 -0.08199 0.00268 -0.01246 13 4XY 0.00258 0.00129 -0.01637 0.00600 -0.00683 14 4XZ -0.02016 -0.01878 -0.00723 -0.02688 0.01384 15 4YZ -0.04224 -0.01268 0.01449 0.00579 -0.00252 16 2 C 1S 0.00865 -0.00527 -0.01158 -0.00648 0.00403 17 2S -0.03396 -0.01932 0.06904 0.09732 -0.03576 18 2PX -0.10225 0.05576 0.22065 -0.23146 0.20669 19 2PY -0.23956 0.11015 -0.19412 -0.02974 0.02513 20 2PZ -0.00781 -0.00879 -0.00102 0.00082 0.10182 21 3S 0.12033 0.12780 -0.42413 -0.75152 0.25692 22 3PX 0.46166 -0.05176 -0.53343 0.75368 -0.58187 23 3PY 0.71727 -0.12119 0.31593 0.04664 -0.02894 24 3PZ 0.03087 0.08104 -0.25519 -0.22342 -0.22028 25 4XX 0.00703 -0.06764 -0.01555 -0.01813 0.00640 26 4YY 0.02077 0.05487 -0.04876 -0.04812 0.01547 27 4ZZ -0.02213 0.00513 0.04684 0.05094 -0.01809 28 4XY 0.01698 -0.02389 -0.02165 -0.01106 0.01823 29 4XZ -0.01686 0.04323 0.01652 -0.02167 -0.00187 30 4YZ -0.00642 0.03813 -0.02699 -0.01535 0.01473 31 3 C 1S -0.00255 0.00153 0.00364 0.00152 -0.00406 32 2S 0.01382 -0.04476 0.02304 -0.11510 0.06270 33 2PX -0.04117 -0.52406 -0.31166 -0.11417 0.04307 34 2PY 0.34296 -0.09152 0.17381 -0.20623 0.16556 35 2PZ -0.22828 0.11828 -0.06928 -0.24695 0.01989 36 3S 0.79872 -0.12228 -0.10420 0.88459 -0.28363 37 3PX -0.01104 0.64984 0.41285 0.23060 -0.18408 38 3PY -0.50698 0.14915 -0.33218 0.34675 -0.23555 39 3PZ 0.15215 -0.19485 0.28465 0.24154 0.18869 40 4XX 0.07129 -0.03954 0.00465 0.04512 -0.01696 41 4YY -0.01339 0.00928 0.01134 0.05492 0.00343 42 4ZZ -0.02325 0.00976 -0.00803 -0.08807 0.01175 43 4XY -0.03851 -0.02548 -0.01064 0.02363 -0.03099 44 4XZ -0.00648 0.00755 0.03544 -0.01081 -0.01074 45 4YZ -0.03804 0.00862 -0.00971 0.02189 -0.00449 46 4 C 1S 0.00994 0.00296 0.01216 -0.00438 0.01282 47 2S 0.05468 -0.03507 -0.04848 0.03111 -0.02140 48 2PX 0.08318 0.10065 0.02443 0.00798 -0.02578 49 2PY -0.29671 0.05835 -0.10314 -0.10390 -0.17954 50 2PZ 0.16295 -0.06926 0.13783 -0.15144 -0.08801 51 3S -0.18369 0.37074 0.39503 -0.19550 0.13935 52 3PX -0.28612 -0.15382 -0.08067 -0.05305 0.00509 53 3PY 0.76491 -0.16279 0.04576 0.42739 0.19635 54 3PZ -0.41925 0.25137 -0.24517 0.23175 -0.04025 55 4XX 0.01586 0.03770 0.04847 -0.02244 0.03414 56 4YY 0.01391 -0.01356 0.00730 -0.04017 -0.04856 57 4ZZ -0.01263 -0.01112 -0.03815 0.05390 0.03271 58 4XY -0.03730 -0.01934 -0.02363 -0.00743 -0.01177 59 4XZ 0.02175 0.00918 0.01322 0.02155 -0.03314 60 4YZ -0.02519 -0.01509 -0.01504 -0.03055 -0.03240 61 5 C 1S 0.00139 -0.00537 -0.00220 0.00126 -0.00328 62 2S -0.08217 0.07803 0.02289 -0.05701 0.04591 63 2PX -0.20440 0.25448 0.12773 -0.13686 0.10581 64 2PY 0.06294 -0.17921 -0.03336 -0.00213 -0.21905 65 2PZ -0.02523 0.10580 0.05640 -0.01184 -0.56994 66 3S 0.29364 -0.33954 -0.05122 0.10599 0.03979 67 3PX 0.34447 -0.33673 -0.22810 0.32613 -0.18138 68 3PY -0.25313 0.31930 -0.00021 -0.01187 0.41615 69 3PZ 0.15001 -0.21999 -0.04768 0.02581 1.10674 70 4XX 0.00273 -0.05256 -0.02252 -0.00387 0.01360 71 4YY 0.00080 0.01713 -0.00148 0.01572 0.07471 72 4ZZ -0.01356 0.03446 0.02242 -0.02207 -0.07892 73 4XY -0.00082 0.03218 0.02228 0.00880 0.01460 74 4XZ -0.00295 -0.01048 -0.01815 0.02094 0.00050 75 4YZ -0.01635 0.02349 -0.00066 0.00358 0.02906 76 6 H 1S 0.15792 0.21689 0.07908 0.06337 -0.01804 77 2S -0.01852 -0.10054 -0.09501 0.11816 -0.03756 78 7 H 1S -0.19746 -0.22729 0.15284 0.02695 -0.01082 79 2S -0.02125 0.11776 -0.10731 -0.00255 0.00678 80 8 H 1S 0.01362 0.00319 -0.38164 0.00840 -0.02373 81 2S -0.00968 0.01511 -0.07862 -0.03173 -0.03940 82 9 H 1S -0.09441 0.04157 0.20238 0.18382 -0.06314 83 2S 0.04554 0.01464 -0.18659 -0.13035 -0.01912 84 10 H 1S -0.19602 0.05150 0.02401 0.23315 -0.00363 85 2S -0.09097 0.00649 0.01319 -0.19548 0.09329 86 11 H 1S -0.11921 0.07729 -0.05527 -0.37479 -0.00687 87 2S 0.03716 0.03254 -0.09050 0.06248 -0.14493 88 12 H 1S -0.08737 -0.04410 -0.16232 0.25652 0.18438 89 2S -0.05942 0.05710 -0.00529 -0.02965 -0.10120 90 13 H 1S -0.06942 -0.10515 -0.03050 -0.25798 -0.25216 91 2S -0.11680 -0.03864 0.09362 -0.19610 0.19507 92 14 H 1S -0.01226 0.15356 0.00214 0.12580 0.31375 93 2S -0.07725 0.01852 -0.03351 0.00678 0.05977 94 15 H 1S -0.02317 0.13271 0.10330 -0.09355 -0.40560 95 2S -0.08926 0.04652 -0.04708 0.00908 -0.17483 96 16 H 1S 0.00313 -0.23519 -0.16693 0.03716 -0.02662 97 2S 0.04431 0.09414 0.05132 0.07312 -0.02437 98 17 C 1S -0.00803 0.00260 0.00054 0.00736 -0.00317 99 2S 0.13090 0.07980 -0.08628 -0.13850 0.02492 100 2PX -0.01630 0.10406 -0.12851 0.39240 -0.20041 101 2PY -0.20561 -0.37923 0.39854 0.25064 -0.07634 102 2PZ 0.29167 -0.16925 0.03390 -0.01307 -0.10676 103 3S -0.63173 -0.13703 0.16252 0.18531 0.15532 104 3PX -0.11985 -0.07883 0.22742 -0.70154 0.38380 105 3PY 0.35364 0.51719 -0.66181 -0.40690 0.11828 106 3PZ -0.39267 0.26262 0.03168 0.16250 0.18489 107 4XX -0.02540 0.01969 0.00437 0.03484 -0.00788 108 4YY -0.04220 0.01371 0.00306 -0.01889 0.02339 109 4ZZ 0.06910 -0.01357 -0.02212 -0.03567 -0.00680 110 4XY 0.00387 0.05262 -0.02663 0.01889 -0.01457 111 4XZ -0.01093 -0.01171 0.01198 -0.03678 0.01876 112 4YZ -0.00662 0.00499 -0.03130 -0.01497 0.01085 113 18 H 1S 0.27841 -0.11026 -0.06362 -0.11616 -0.04304 114 2S -0.01143 0.00481 -0.04048 -0.04056 -0.04940 115 19 H 1S -0.05098 0.14706 0.02178 0.23588 -0.10808 116 2S 0.16191 -0.07393 0.03187 0.03272 -0.04128 117 20 H 1S -0.13725 -0.15736 0.16412 0.00450 0.04446 118 2S 0.01594 0.12391 -0.01034 0.00521 -0.07940 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.58363 0.63040 0.65726 0.67822 0.69170 1 1 C 1S -0.01000 -0.02040 -0.02060 0.02260 -0.00625 2 2S 0.15268 0.09120 0.06732 -0.14011 0.14238 3 2PX -0.28219 -0.18644 -0.37161 0.30522 -0.02481 4 2PY 0.26406 0.30743 0.07802 -0.18636 0.19658 5 2PZ -0.22608 -0.42363 0.11856 0.10847 -0.02733 6 3S -0.19324 -0.01491 0.08154 0.28117 -0.82056 7 3PX 0.45441 0.10783 0.80819 -0.53421 0.12099 8 3PY -0.46315 -0.46275 -0.03745 0.33477 -0.55654 9 3PZ 0.32247 0.98901 -0.34845 -0.15018 0.05468 10 4XX 0.01117 0.02316 -0.03946 0.01106 0.00377 11 4YY 0.02327 0.00396 -0.00215 -0.00132 -0.00506 12 4ZZ -0.01263 -0.03651 0.02985 -0.00345 0.00216 13 4XY 0.00003 0.03507 -0.02141 -0.02430 0.03493 14 4XZ -0.00008 -0.01186 0.02717 0.00455 -0.03810 15 4YZ -0.00044 -0.00789 0.02551 -0.02550 0.01020 16 2 C 1S 0.00593 0.07423 0.01323 -0.01993 -0.00375 17 2S 0.00430 -0.38913 -0.15429 0.18060 -0.03693 18 2PX -0.18420 0.09393 0.08666 0.48164 0.00093 19 2PY -0.06384 0.03098 0.16893 0.12363 0.44141 20 2PZ -0.04102 -0.09300 -0.08057 0.14551 -0.34906 21 3S -0.01909 0.66219 0.68469 -0.74436 -0.25892 22 3PX 0.28796 0.31498 -0.57476 -0.63844 0.58861 23 3PY 0.03651 0.11663 -0.48643 -0.17931 -1.01763 24 3PZ 0.18778 -0.26225 0.30636 -0.49793 0.84900 25 4XX 0.02349 0.01259 0.00362 0.01613 -0.03670 26 4YY 0.00258 0.03687 0.00978 -0.01889 -0.03863 27 4ZZ -0.01093 -0.02667 -0.01383 -0.00528 0.04968 28 4XY -0.05355 -0.00322 -0.03137 0.01329 -0.02727 29 4XZ 0.01822 0.01118 0.00020 -0.00413 0.01103 30 4YZ -0.03844 0.00644 -0.00851 0.00420 -0.01884 31 3 C 1S 0.01089 -0.04430 0.03543 -0.01550 -0.01729 32 2S 0.02026 0.05526 -0.09767 0.01119 -0.10891 33 2PX 0.01209 0.23007 0.31463 -0.05652 0.02714 34 2PY -0.07534 0.08585 -0.12424 0.00450 -0.17732 35 2PZ 0.13084 -0.16312 -0.02488 0.12935 0.25031 36 3S -0.52463 0.54301 -0.06523 -0.23083 0.90784 37 3PX 0.37988 -0.02551 -0.70840 0.09935 -0.29162 38 3PY 0.12713 -0.03365 0.07971 -0.32165 0.87906 39 3PZ -0.25328 0.22340 0.20785 0.00488 -0.77454 40 4XX -0.01123 -0.01430 0.00247 -0.00370 0.00319 41 4YY -0.00069 -0.00502 0.03441 -0.03273 -0.02831 42 4ZZ 0.01340 -0.00698 -0.02000 0.02418 0.01126 43 4XY 0.02468 -0.00990 -0.06268 0.00459 -0.01791 44 4XZ -0.01668 0.00522 0.04844 0.00314 0.05489 45 4YZ 0.00911 0.01238 -0.02241 0.01136 0.01092 46 4 C 1S -0.03329 -0.00350 -0.04676 -0.02315 0.00419 47 2S 0.01087 0.03814 0.34045 0.11498 0.05542 48 2PX -0.04600 -0.19011 0.23720 -0.58046 0.28373 49 2PY 0.21756 0.06716 -0.61333 -0.01300 0.13184 50 2PZ -0.15280 -0.07420 0.34130 0.15416 0.38161 51 3S 0.04088 -0.35042 -0.51459 -0.44298 -0.51940 52 3PX 0.24047 0.13687 -0.19145 1.11308 -1.06260 53 3PY -0.75579 0.10547 1.16575 0.15000 0.03041 54 3PZ 0.43998 0.04382 -0.67315 -0.40878 -1.02070 55 4XX -0.06394 -0.02629 0.00153 -0.03464 -0.01761 56 4YY -0.01191 -0.00112 -0.00328 0.02682 0.04370 57 4ZZ 0.03667 0.02027 0.00697 -0.00926 -0.02762 58 4XY -0.03008 -0.02133 -0.00502 -0.04242 0.01117 59 4XZ 0.01799 0.01975 0.00545 0.01972 -0.01751 60 4YZ 0.03783 0.00990 -0.00616 0.01513 0.00953 61 5 C 1S 0.01135 0.01438 0.01680 0.03595 -0.00277 62 2S -0.09392 -0.10013 -0.10456 -0.21351 0.05751 63 2PX -0.27398 -0.33876 -0.25391 -0.48831 -0.06418 64 2PY -0.53349 0.09322 -0.15439 -0.24066 0.11433 65 2PZ 0.10137 0.05088 0.17684 0.07870 -0.44891 66 3S -0.19707 0.08506 0.29969 0.49449 -0.28732 67 3PX 0.26474 0.65218 0.42138 1.07553 0.28898 68 3PY 1.06785 -0.28120 0.21002 0.58204 -0.33075 69 3PZ -0.18484 -0.07350 -0.30344 -0.15603 1.22352 70 4XX -0.03644 0.02016 0.01329 0.02616 0.00165 71 4YY 0.02216 -0.00590 -0.00900 0.00205 0.04075 72 4ZZ -0.00352 -0.01550 0.00791 -0.01808 -0.03757 73 4XY 0.00654 -0.02213 0.03389 0.02050 -0.04670 74 4XZ 0.00176 0.01674 -0.01665 -0.02857 -0.00392 75 4YZ 0.04807 -0.03099 0.00276 -0.00815 -0.02036 76 6 H 1S -0.04700 0.11299 -0.24913 0.09135 0.15811 77 2S -0.07344 0.09615 -0.20465 0.14002 0.04673 78 7 H 1S 0.01090 -0.02113 -0.02870 -0.06170 -0.00426 79 2S -0.09480 0.00989 -0.06403 0.06430 -0.15801 80 8 H 1S -0.11666 -0.23480 0.05396 0.08414 -0.07927 81 2S -0.03608 -0.36313 -0.00114 0.05972 0.07951 82 9 H 1S -0.02383 0.15179 0.02899 -0.16554 0.16069 83 2S 0.10845 0.04933 0.10491 -0.19355 0.20065 84 10 H 1S 0.08436 -0.09527 0.13166 -0.20036 -0.09157 85 2S 0.14092 -0.11677 0.10070 -0.16572 0.11128 86 11 H 1S 0.06241 -0.13800 0.03578 0.02745 0.06013 87 2S 0.12923 -0.23871 0.04459 -0.11602 0.17255 88 12 H 1S 0.11796 0.06197 -0.16302 -0.14681 -0.08521 89 2S 0.00276 -0.01415 -0.30177 -0.16851 -0.27440 90 13 H 1S 0.01567 0.00760 -0.21125 -0.01015 0.09911 91 2S 0.05480 -0.04551 -0.29395 -0.16590 0.05951 92 14 H 1S 0.25844 -0.06501 0.08099 0.12312 -0.00309 93 2S 0.23077 -0.01776 0.04354 0.26043 0.08971 94 15 H 1S 0.02101 -0.01602 0.10608 0.08884 -0.11854 95 2S 0.12321 0.06611 0.09782 0.11961 -0.41085 96 16 H 1S -0.04430 0.22585 -0.15020 0.11484 0.16529 97 2S -0.06367 0.15069 0.03614 0.21741 0.25193 98 17 C 1S 0.00450 -0.02199 -0.00055 0.01977 0.02448 99 2S -0.07052 0.09651 0.00556 -0.13287 -0.01710 100 2PX 0.01562 -0.04098 -0.07776 0.16149 0.14833 101 2PY 0.03929 -0.34482 0.03201 0.21584 0.14307 102 2PZ 0.36112 -0.41128 -0.09872 -0.03161 0.22047 103 3S -0.10584 0.00464 0.14591 0.37693 -0.11619 104 3PX 0.12530 -0.05537 0.22262 -0.36342 -0.44642 105 3PY -0.17745 0.42848 -0.14641 -0.46596 -0.38573 106 3PZ -0.65787 0.92746 0.08950 0.11639 -0.67813 107 4XX -0.02004 0.03434 0.02721 0.01033 0.00670 108 4YY -0.04236 -0.01640 -0.00313 0.02190 0.01643 109 4ZZ 0.04108 -0.02688 -0.01938 -0.02374 0.00009 110 4XY 0.00499 -0.00534 0.01659 0.01071 0.03350 111 4XZ 0.01278 -0.00869 0.00822 -0.00495 -0.03207 112 4YZ -0.01709 0.00330 0.00690 0.03407 -0.01717 113 18 H 1S 0.21791 -0.20675 -0.06923 -0.00293 0.04449 114 2S 0.10205 -0.35277 0.01777 -0.00266 0.38848 115 19 H 1S -0.05107 0.05765 0.08364 0.13196 0.24179 116 2S -0.09023 0.06841 -0.14254 0.18501 0.07241 117 20 H 1S -0.00253 -0.03311 -0.00993 -0.01209 0.05553 118 2S 0.19003 -0.02359 0.13252 -0.04136 0.10678 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.71859 0.72983 0.74489 0.80745 0.81563 1 1 C 1S 0.00106 0.02904 0.02074 -0.01891 -0.00730 2 2S -0.03697 -0.00657 0.01612 -0.00440 -0.00354 3 2PX 0.01918 0.03988 0.13386 -0.03884 -0.37526 4 2PY 0.07890 -0.24439 -0.21529 0.00460 -0.45728 5 2PZ 0.33983 0.15682 -0.39616 0.16803 -0.07552 6 3S 0.32681 -0.14597 -0.42709 -0.16423 -0.30892 7 3PX -0.19318 -0.18924 -0.52514 0.35741 1.27271 8 3PY -0.25532 0.82585 0.49479 -0.44593 1.03058 9 3PZ -0.96234 -0.67376 1.12151 -0.34338 0.32195 10 4XX -0.02590 0.02604 -0.00408 -0.00176 0.03491 11 4YY -0.00235 0.00375 0.02980 0.00763 -0.06286 12 4ZZ 0.02823 -0.00823 -0.01296 -0.02716 0.01088 13 4XY -0.03897 -0.01224 0.02936 0.00772 0.02756 14 4XZ -0.01933 -0.00955 0.03598 -0.01275 0.02247 15 4YZ 0.00438 0.03098 -0.00884 0.01158 0.01937 16 2 C 1S 0.00468 -0.00159 -0.00279 -0.00875 0.00266 17 2S -0.15425 -0.10580 0.07147 -0.01289 -0.08191 18 2PX -0.16510 0.52806 -0.25780 -0.36962 -0.05282 19 2PY -0.58288 -0.26552 -0.41809 -0.08040 0.24440 20 2PZ -0.30468 -0.52344 0.23750 -0.36695 -0.05589 21 3S 0.71439 0.43789 -0.42656 -0.38052 0.24136 22 3PX 0.24979 -1.41538 1.26009 1.28375 -0.20800 23 3PY 1.70229 0.26868 0.62250 0.38098 -1.29749 24 3PZ 0.74257 1.70586 -0.79665 0.84750 -0.15420 25 4XX 0.00264 -0.04466 -0.02528 -0.02947 -0.01896 26 4YY -0.02227 -0.00904 0.03129 0.01896 0.02459 27 4ZZ 0.02122 0.04868 -0.01662 -0.00943 -0.00758 28 4XY 0.00140 0.03774 0.02825 -0.02608 0.00023 29 4XZ -0.00460 -0.00260 0.00867 0.03545 -0.01145 30 4YZ 0.01003 0.00903 0.01991 0.01704 0.01372 31 3 C 1S 0.00608 -0.01220 0.01532 0.00171 -0.00357 32 2S 0.06152 0.17813 -0.30354 -0.07175 0.17147 33 2PX -0.03183 0.21388 0.03776 -0.43362 -0.27450 34 2PY 0.16815 -0.06720 -0.46485 0.03028 -0.08748 35 2PZ -0.11992 0.06545 0.20228 0.38690 -0.68698 36 3S -0.31806 -1.16085 1.65934 0.49449 -0.87199 37 3PX 0.30175 -0.87689 0.05432 1.06881 0.56892 38 3PY -0.63738 0.09111 1.29052 0.08218 0.21108 39 3PZ 0.36175 -0.25436 -0.63310 -1.23942 1.83327 40 4XX 0.00583 -0.04372 0.05397 0.01726 -0.01212 41 4YY -0.00243 0.03621 -0.04867 -0.00803 -0.01428 42 4ZZ 0.00188 -0.00469 0.00671 -0.00431 0.02424 43 4XY 0.04095 -0.03350 -0.00317 0.01269 0.00313 44 4XZ 0.01144 0.04046 -0.01079 -0.01129 -0.00510 45 4YZ -0.02074 0.04734 -0.00063 0.03450 -0.01062 46 4 C 1S 0.00041 -0.00058 -0.01771 0.01288 0.01732 47 2S 0.00718 -0.03420 0.13931 0.07811 -0.07116 48 2PX -0.13507 -0.01523 0.09905 -0.34327 -0.17913 49 2PY 0.30253 -0.08027 -0.09964 -0.39289 0.04772 50 2PZ 0.37916 -0.19083 0.23374 -0.07803 0.26252 51 3S 0.22645 -0.19361 -0.71970 -0.29341 0.48992 52 3PX 0.60051 -0.25706 -0.64705 0.58573 0.76733 53 3PY -0.89556 0.18461 0.44990 0.84234 -0.62525 54 3PZ -0.80981 0.38856 -0.69797 0.41917 -0.77864 55 4XX 0.01247 0.00577 -0.01739 -0.02127 0.00071 56 4YY 0.04009 -0.01986 0.01395 0.02055 0.02368 57 4ZZ -0.04038 0.00653 -0.01749 0.01218 -0.00509 58 4XY -0.01113 0.01600 0.03184 -0.01935 -0.01691 59 4XZ 0.00063 0.00285 -0.01969 0.00783 0.03700 60 4YZ 0.01989 0.01066 0.00523 -0.00813 -0.00677 61 5 C 1S 0.00183 0.00273 0.00170 0.03228 0.01256 62 2S -0.03654 0.00882 0.00838 0.05521 -0.00161 63 2PX 0.00170 -0.04524 -0.10436 -0.15675 0.02905 64 2PY -0.30633 -0.01782 0.01481 0.30263 -0.15239 65 2PZ -0.20522 0.10152 -0.17310 -0.04257 -0.21161 66 3S 0.21997 -0.16416 -0.01853 -0.05634 0.15127 67 3PX -0.00020 -0.12365 0.28661 0.94960 0.22031 68 3PY 0.90618 -0.10565 -0.14309 -0.67267 0.55913 69 3PZ 0.53676 -0.20895 0.50834 -0.11700 0.41306 70 4XX -0.00040 0.00865 -0.00049 0.01327 0.00513 71 4YY 0.00936 -0.00536 0.01170 0.03198 -0.02771 72 4ZZ -0.01097 -0.00104 -0.00274 -0.00187 0.03510 73 4XY -0.00162 -0.00536 0.00987 0.01714 -0.02170 74 4XZ -0.03991 0.01001 -0.02636 0.00437 -0.01828 75 4YZ 0.02693 -0.00736 -0.01028 -0.02013 -0.00628 76 6 H 1S -0.11746 0.26117 0.05011 -0.13918 0.01582 77 2S -0.00611 -0.09704 0.48767 -0.23027 -0.79136 78 7 H 1S 0.02931 0.23603 0.28313 -0.06492 -0.13515 79 2S -0.28362 0.28920 0.38992 -0.27461 0.85711 80 8 H 1S 0.06755 0.05302 0.08727 -0.24521 -0.03311 81 2S 0.33351 0.49754 -0.41218 0.24266 -0.19439 82 9 H 1S 0.11431 0.19525 -0.09244 -0.17787 -0.02684 83 2S 0.12940 0.50337 -0.25543 0.48530 0.00001 84 10 H 1S 0.01880 0.19629 -0.04144 0.17542 -0.15267 85 2S -0.10718 -0.03454 0.48413 -0.15153 0.69274 86 11 H 1S 0.00295 -0.11670 0.17222 -0.01755 0.12034 87 2S -0.13394 0.26866 0.09704 0.59033 -0.97355 88 12 H 1S -0.08361 -0.00539 -0.16188 0.08452 0.17809 89 2S -0.21350 0.14832 -0.21564 0.19397 -0.39982 90 13 H 1S 0.10124 -0.03259 -0.09143 0.15638 0.13680 91 2S 0.36875 -0.03821 -0.09257 -0.46483 0.27389 92 14 H 1S 0.04658 -0.05274 0.01485 0.25865 -0.03601 93 2S 0.41354 -0.04486 0.03266 -0.29685 0.48499 94 15 H 1S 0.01183 -0.04277 0.02858 0.16635 0.22679 95 2S -0.23718 0.10036 -0.24120 0.12825 -0.34505 96 16 H 1S -0.05814 0.02352 -0.06117 0.26050 0.13185 97 2S -0.11376 -0.09449 0.26870 0.61217 -0.03291 98 17 C 1S -0.01234 -0.02121 -0.02268 -0.02414 -0.01271 99 2S 0.19719 0.07931 0.00241 0.01614 -0.11265 100 2PX -0.05093 -0.09247 0.25504 -0.16630 0.03443 101 2PY -0.12811 -0.30625 -0.24781 -0.02227 -0.11786 102 2PZ -0.28500 0.35205 -0.02765 0.06425 0.25063 103 3S -1.26411 -0.16330 0.12270 -0.17145 1.01313 104 3PX 0.21267 0.41059 -0.70893 0.37063 -0.26633 105 3PY 0.51801 0.93267 0.86911 0.49794 0.28863 106 3PZ 0.82604 -1.05650 0.26354 -0.07877 -0.80418 107 4XX 0.06709 -0.02626 -0.00052 -0.00699 -0.03152 108 4YY -0.06262 -0.00132 -0.01247 0.00247 0.03552 109 4ZZ -0.01741 0.01425 -0.00074 -0.01966 -0.00626 110 4XY -0.03745 0.01517 0.00160 -0.01374 0.03787 111 4XZ -0.02267 -0.00838 -0.03896 0.01991 -0.02612 112 4YZ -0.04475 -0.04838 0.01412 -0.00978 0.00705 113 18 H 1S -0.15128 -0.06198 -0.10901 -0.19194 -0.10466 114 2S -0.18898 0.47436 -0.16056 0.07817 0.34596 115 19 H 1S 0.14111 -0.03676 -0.12631 -0.22684 -0.07217 116 2S -0.03678 -0.46402 0.09420 -0.21785 -0.23542 117 20 H 1S 0.09755 -0.17839 -0.25698 -0.03087 -0.22754 118 2S 0.05079 -0.35766 -0.48591 -0.13510 -0.38709 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.85668 0.86919 0.88638 0.89958 0.90311 1 1 C 1S -0.00295 -0.01705 -0.01830 0.00033 -0.01868 2 2S -0.10503 0.00197 -0.02004 -0.09210 0.07391 3 2PX 0.18678 0.06964 -0.11889 -0.38283 0.02000 4 2PY 0.18951 -0.01665 -0.20651 -0.21678 -0.17775 5 2PZ 0.09487 -0.20322 0.06642 0.06702 -0.30038 6 3S 0.82283 0.12317 0.16295 0.60188 0.04949 7 3PX -0.77766 -0.06761 0.56855 0.32895 -0.18020 8 3PY -0.55817 -0.12360 0.48335 0.41602 0.06816 9 3PZ -0.31808 0.18849 -0.06862 -0.20936 0.45924 10 4XX -0.00343 -0.02577 0.01740 0.05877 -0.00971 11 4YY 0.01846 -0.02792 -0.00462 -0.06961 -0.06571 12 4ZZ -0.00754 0.04091 -0.02458 0.00323 0.07406 13 4XY -0.04286 -0.02770 -0.00121 -0.01134 -0.04166 14 4XZ -0.01090 0.00972 0.03517 -0.05781 -0.00542 15 4YZ -0.04030 -0.02958 0.02032 -0.06094 -0.07520 16 2 C 1S 0.00176 -0.01308 -0.00496 0.01211 -0.00262 17 2S 0.08399 0.19045 0.02922 -0.09957 -0.07383 18 2PX 0.13833 -0.03616 0.00285 0.01621 -0.03703 19 2PY -0.18527 0.03909 0.06535 -0.15861 -0.09831 20 2PZ 0.06010 -0.48709 -0.29261 0.32501 -0.09400 21 3S -0.89523 -0.28260 -0.25360 -0.00201 0.09404 22 3PX -0.36545 -0.01529 -0.13396 0.08018 0.12115 23 3PY 0.76493 0.07349 -0.14242 0.83227 0.44938 24 3PZ -0.48670 0.89982 0.32272 -0.71994 0.14545 25 4XX -0.03143 0.05599 0.00190 -0.03051 0.00244 26 4YY 0.03364 0.01743 0.05094 -0.02283 0.00142 27 4ZZ -0.01556 -0.04638 -0.05308 0.03865 -0.01486 28 4XY -0.03359 0.01008 0.00601 -0.01122 -0.02627 29 4XZ -0.00036 -0.00255 -0.02600 -0.00651 -0.02350 30 4YZ -0.00532 0.00414 -0.02203 -0.01875 0.02320 31 3 C 1S -0.00638 -0.00183 -0.01225 -0.00064 -0.01646 32 2S -0.11746 0.00996 0.05093 -0.02525 0.07355 33 2PX -0.09666 0.03409 -0.03480 0.06583 -0.03218 34 2PY -0.55044 -0.16677 0.08210 0.01879 -0.15065 35 2PZ -0.27729 -0.12051 0.14036 0.02662 0.06654 36 3S 0.51356 -0.14079 -0.38837 0.21219 0.16639 37 3PX 0.52363 -0.27589 0.32776 0.59991 -0.05500 38 3PY 1.47568 -0.06592 -0.48007 -0.21198 0.27982 39 3PZ 0.44030 0.11481 0.03971 -0.13570 -0.09310 40 4XX -0.00402 0.01250 0.01810 0.00345 0.01583 41 4YY -0.03538 -0.03055 0.02173 -0.01937 -0.01855 42 4ZZ 0.02784 0.02300 -0.04842 0.01455 0.00409 43 4XY -0.03824 0.00818 -0.01076 0.02877 -0.00012 44 4XZ -0.00761 0.00851 -0.01155 0.01492 0.01099 45 4YZ 0.02216 -0.05371 -0.03866 -0.01707 -0.02083 46 4 C 1S -0.01037 -0.01143 -0.01900 -0.00467 0.00146 47 2S 0.06918 0.06336 0.13551 -0.03924 -0.10160 48 2PX 0.11159 0.04927 0.10613 0.02434 0.03674 49 2PY 0.13599 -0.18183 0.48924 -0.00939 0.05249 50 2PZ -0.10637 -0.58075 0.04775 -0.17164 0.16983 51 3S -0.23737 -0.14675 0.06951 0.26022 0.08156 52 3PX -0.86586 0.02784 -0.02687 -0.05830 -0.18621 53 3PY -0.37401 0.47739 -0.88516 -0.20882 -0.00167 54 3PZ 0.07601 0.93669 -0.10222 0.52134 -0.44144 55 4XX 0.00966 0.02068 0.06794 0.02631 -0.03131 56 4YY -0.02683 0.08257 -0.05662 0.00017 0.00789 57 4ZZ 0.01490 -0.10146 0.01293 -0.03067 0.00533 58 4XY 0.00861 0.00791 -0.03826 -0.02537 -0.01442 59 4XZ 0.00936 0.00620 0.00670 -0.01733 -0.04546 60 4YZ 0.01243 0.02790 -0.02295 0.06562 -0.03612 61 5 C 1S 0.00104 -0.01881 -0.02326 -0.00292 -0.01071 62 2S 0.07105 -0.02628 0.04201 0.03614 0.03235 63 2PX -0.18516 -0.03081 -0.23234 -0.30303 0.18528 64 2PY 0.07769 -0.20304 0.34155 0.46192 -0.07853 65 2PZ -0.21707 -0.26496 0.08066 -0.15788 0.53648 66 3S -0.62945 0.20053 -0.11547 -0.27504 -0.02217 67 3PX 0.18936 -0.13045 0.11302 0.38424 -0.30691 68 3PY -0.47168 0.30583 -0.54721 -0.81969 0.05939 69 3PZ 0.55823 0.35274 -0.01680 0.28508 -0.74747 70 4XX -0.02359 -0.01006 -0.05333 -0.07431 0.05959 71 4YY -0.01482 -0.04988 0.05201 0.04135 0.06751 72 4ZZ 0.03925 0.04348 -0.01326 0.02874 -0.13144 73 4XY -0.00572 -0.00307 0.06942 0.06653 -0.03902 74 4XZ 0.00294 -0.03713 -0.02260 -0.03156 0.03631 75 4YZ -0.04048 -0.01617 0.04189 0.05434 -0.00397 76 6 H 1S -0.04545 -0.17581 -0.17590 0.37120 -0.11387 77 2S 0.34114 0.21617 -0.35614 -0.80069 0.24977 78 7 H 1S -0.15805 -0.23171 -0.05991 -0.33651 -0.51091 79 2S -0.50433 0.12882 0.26590 0.55733 0.62780 80 8 H 1S -0.02392 0.09198 -0.22573 0.10089 0.22060 81 2S 0.08281 -0.37541 0.09932 0.00380 -0.65044 82 9 H 1S -0.09860 -0.33969 -0.33544 0.24143 -0.10715 83 2S -0.07779 0.89514 0.51991 -0.75841 0.14374 84 10 H 1S -0.08208 -0.26676 -0.20867 -0.02612 -0.15828 85 2S 0.91525 0.26263 -0.13919 -0.06351 0.24273 86 11 H 1S 0.17540 -0.04951 -0.35445 0.07124 -0.06087 87 2S -0.49213 -0.23652 0.25204 -0.02234 0.03431 88 12 H 1S -0.02925 -0.49429 -0.10668 -0.11214 0.00373 89 2S 0.11049 1.08691 -0.07410 0.46891 -0.43033 90 13 H 1S -0.14729 0.16961 -0.39801 0.14076 -0.07749 91 2S 0.27711 -0.78510 0.88815 -0.07391 0.20059 92 14 H 1S -0.15794 -0.27368 0.14880 0.30010 0.06981 93 2S 0.09025 0.44961 -0.65857 -0.68676 -0.31219 94 15 H 1S 0.11770 0.07737 -0.19865 0.07994 -0.59779 95 2S -0.39969 -0.50294 0.10207 -0.27785 1.11936 96 16 H 1S 0.00951 -0.20249 -0.48614 -0.45628 0.30254 97 2S 0.43284 -0.01005 0.71161 1.08245 -0.71568 98 17 C 1S -0.00230 0.00639 -0.02279 0.01905 -0.00483 99 2S -0.09971 -0.05179 0.05787 -0.08777 0.09793 100 2PX -0.71966 0.27825 0.03392 0.00741 -0.09883 101 2PY 0.24415 0.01306 0.14746 -0.13722 0.03060 102 2PZ 0.01650 -0.02486 -0.08774 0.25450 0.30421 103 3S 0.10129 -0.18876 0.13128 -0.25971 -0.49074 104 3PX 1.89188 -0.36063 -0.23971 0.01123 0.32958 105 3PY -0.51634 0.06761 -0.00783 0.18910 0.15842 106 3PZ 0.17372 0.09056 0.15173 -0.11692 -0.33567 107 4XX 0.05411 0.00209 -0.02836 0.07543 0.07984 108 4YY -0.05973 0.02008 -0.01786 -0.00530 0.01747 109 4ZZ -0.00908 -0.02837 0.04538 -0.07724 -0.08642 110 4XY 0.08245 -0.05159 0.03695 -0.05560 -0.01479 111 4XZ 0.01907 0.02880 -0.02867 0.00476 0.00789 112 4YZ 0.00173 -0.00777 0.05361 -0.02611 -0.01719 113 18 H 1S -0.05997 -0.11860 -0.01309 -0.20747 -0.45542 114 2S -0.13498 0.04773 -0.29273 0.45983 0.73808 115 19 H 1S 0.18448 -0.13746 -0.11299 0.22575 0.08356 116 2S -1.22577 0.38419 0.17191 -0.21148 -0.38929 117 20 H 1S -0.26283 0.26107 -0.43423 0.38234 0.10842 118 2S 1.23265 -0.33547 0.22785 -0.44217 -0.13241 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.90745 0.91673 0.92241 0.94287 0.95322 1 1 C 1S -0.02893 0.01402 -0.00013 -0.01051 0.00893 2 2S 0.06036 -0.12251 -0.08410 0.24792 -0.24326 3 2PX -0.03536 -0.14363 -0.31181 0.24998 0.03166 4 2PY 0.06809 -0.03872 -0.27384 0.20921 0.11130 5 2PZ 0.45210 0.24524 0.24391 0.23522 0.00499 6 3S -0.10579 -0.05761 0.34228 -0.56652 0.57559 7 3PX 0.12021 0.35224 0.28308 -0.45031 -0.22526 8 3PY -0.24162 0.08515 0.27884 -0.47483 -0.17682 9 3PZ -0.44405 -0.24210 -0.50941 -0.46764 0.15564 10 4XX 0.03643 0.01302 0.12031 0.00498 0.02015 11 4YY 0.04809 0.05758 -0.05429 0.07502 0.00335 12 4ZZ -0.10901 -0.07979 -0.06897 -0.05395 -0.04787 13 4XY 0.04169 0.05517 0.00501 -0.00212 0.02435 14 4XZ -0.01823 0.00423 -0.09329 -0.00877 -0.00186 15 4YZ 0.00883 0.04200 -0.06348 0.02855 -0.03417 16 2 C 1S 0.00924 -0.00530 -0.00828 0.00099 -0.00733 17 2S -0.38201 0.11933 0.06049 -0.03328 0.38982 18 2PX -0.10797 -0.16331 -0.02076 0.08373 -0.00658 19 2PY 0.05384 0.01208 -0.14028 0.03398 0.03195 20 2PZ 0.30302 0.00983 -0.07792 -0.15495 -0.19289 21 3S 0.84304 -0.29907 -0.52271 0.29716 -1.00145 22 3PX 0.33273 0.70705 0.22459 -0.36451 0.05314 23 3PY -0.14666 -0.01582 0.59138 -0.31831 -0.02417 24 3PZ -0.76836 -0.15652 0.02965 0.45336 0.15607 25 4XX -0.00713 0.00765 -0.04043 0.04572 0.06200 26 4YY -0.03076 -0.00452 0.04041 -0.01973 0.03774 27 4ZZ -0.00500 0.00067 -0.01868 -0.01446 -0.06648 28 4XY 0.02423 0.00911 0.00155 0.02845 0.00779 29 4XZ 0.02971 0.00021 0.00869 0.05928 0.02619 30 4YZ -0.00494 -0.00488 -0.06372 -0.00686 0.04090 31 3 C 1S -0.02546 -0.00306 0.00135 0.00172 0.01319 32 2S 0.09318 -0.16551 -0.40504 0.00315 -0.76988 33 2PX 0.04729 -0.03029 0.01259 0.10003 0.21859 34 2PY -0.10297 0.12326 -0.10945 -0.36957 0.29839 35 2PZ 0.21140 -0.17034 -0.02159 -0.37312 -0.15061 36 3S 0.02161 0.93750 1.35647 -0.50569 2.03492 37 3PX -0.06158 0.28670 0.11857 -0.57863 -0.49074 38 3PY 0.03508 -0.27151 0.28795 0.70764 -0.44552 39 3PZ -0.16688 0.09384 -0.18666 0.89096 0.21014 40 4XX 0.01308 0.00330 -0.03815 -0.02032 -0.08438 41 4YY 0.00505 -0.08731 -0.00372 -0.08408 -0.01096 42 4ZZ -0.02819 0.06567 -0.00204 0.09516 0.00901 43 4XY -0.01550 0.00786 0.01263 0.00507 -0.00050 44 4XZ -0.03942 0.01281 0.01394 -0.02049 -0.05761 45 4YZ -0.02165 -0.05978 0.02897 -0.01147 0.00969 46 4 C 1S -0.00555 -0.00564 -0.01670 0.00818 -0.01702 47 2S -0.13200 0.29840 -0.03929 -0.47896 0.17493 48 2PX -0.05184 0.02059 0.10955 -0.04766 0.07628 49 2PY 0.02616 -0.11349 0.00824 -0.13398 0.17867 50 2PZ -0.00276 -0.38460 0.04011 0.18640 0.08677 51 3S 0.10503 -0.53753 -0.02052 0.76029 -0.76124 52 3PX 0.22266 0.10356 -0.54085 0.14734 -0.13584 53 3PY 0.16914 0.39103 0.12256 0.17000 -0.10128 54 3PZ -0.06845 0.78086 -0.15312 -0.49458 -0.20925 55 4XX 0.00121 0.01746 -0.01309 -0.06742 -0.01185 56 4YY -0.01955 0.08873 -0.00793 -0.02752 -0.06571 57 4ZZ -0.00917 -0.06462 -0.01010 0.02190 0.06207 58 4XY 0.02808 -0.03160 0.02079 0.00101 0.01557 59 4XZ 0.01437 -0.04421 -0.01234 -0.03994 -0.00327 60 4YZ -0.04030 0.00696 -0.00250 0.03137 -0.00440 61 5 C 1S -0.02575 0.00031 -0.00352 -0.01096 0.01257 62 2S 0.12701 -0.05081 0.02158 -0.01585 -0.63132 63 2PX -0.01178 0.12303 -0.01230 -0.02553 0.11975 64 2PY -0.34485 -0.02658 -0.15104 0.22783 0.05994 65 2PZ -0.07749 0.25102 0.10896 0.22794 -0.06759 66 3S 0.00461 0.21343 -0.29817 0.15961 1.37406 67 3PX -0.05452 -0.12380 -0.04133 -0.08884 -0.29140 68 3PY 0.51426 0.02304 0.03250 -0.21696 -0.03712 69 3PZ 0.08013 -0.48649 0.00120 -0.46307 -0.04386 70 4XX 0.04566 0.02941 0.03493 -0.02209 -0.03613 71 4YY -0.07090 0.05947 0.00800 0.05110 -0.05052 72 4ZZ 0.03066 -0.09070 -0.04532 -0.03991 0.00702 73 4XY -0.00551 -0.01760 -0.04164 0.03635 -0.00499 74 4XZ -0.00938 0.00992 0.01809 -0.00223 0.03042 75 4YZ -0.04884 0.00847 -0.04464 0.08380 0.00482 76 6 H 1S 0.04399 0.14004 0.58286 -0.09211 0.21196 77 2S -0.29721 -0.38282 -1.13085 0.42645 -0.12652 78 7 H 1S 0.04181 0.37858 -0.38835 0.15441 0.08657 79 2S -0.39363 -0.39009 0.49482 -0.62246 -0.20408 80 8 H 1S -0.58767 -0.26252 -0.26779 -0.35772 -0.06404 81 2S 0.83710 0.51056 0.60160 0.78852 -0.11628 82 9 H 1S 0.05983 -0.05103 -0.11430 -0.04618 -0.43043 83 2S -0.83328 -0.02076 0.19520 0.33657 0.77090 84 10 H 1S -0.21696 -0.22865 0.16437 -0.34116 0.29819 85 2S 0.08799 0.19747 -0.26534 1.04141 -0.91076 86 11 H 1S -0.25981 0.29441 0.16346 0.33237 0.34287 87 2S 0.29737 -0.65473 -0.25012 -0.95903 -0.85564 88 12 H 1S -0.07907 -0.38933 -0.09944 0.28195 0.09926 89 2S -0.05729 1.00530 -0.08408 -0.74944 -0.21942 90 13 H 1S -0.20186 0.13928 -0.12810 0.15918 -0.30910 91 2S 0.01654 -0.54831 0.00181 -0.27768 0.62636 92 14 H 1S -0.52674 0.18558 -0.18416 0.33397 0.08417 93 2S 0.78190 -0.33416 0.24240 -0.74249 -0.35839 94 15 H 1S -0.03341 -0.35644 -0.22337 -0.21636 0.28382 95 2S -0.13144 0.66025 0.28004 0.53325 -0.47372 96 16 H 1S -0.07311 0.19617 0.21510 -0.31543 0.08605 97 2S -0.22494 -0.41122 -0.31128 0.20080 -0.49482 98 17 C 1S -0.02398 0.01246 0.00579 -0.00419 -0.00737 99 2S 0.10093 -0.21130 -0.18791 -0.06179 0.20097 100 2PX 0.05281 -0.14246 0.14139 0.21101 0.05965 101 2PY -0.08834 -0.03437 0.14436 -0.06822 0.02692 102 2PZ 0.35717 0.00636 -0.40368 -0.03094 0.27229 103 3S 0.00764 0.33351 0.06266 0.23459 -0.30984 104 3PX -0.17343 -0.26084 -0.07800 -0.07739 -0.20651 105 3PY 0.15456 0.08573 -0.13443 0.06444 -0.13784 106 3PZ -0.37595 0.09622 0.85911 -0.09944 -0.35126 107 4XX 0.04088 0.04680 -0.06559 -0.03234 0.06274 108 4YY 0.03658 -0.04967 -0.04299 0.02368 0.05882 109 4ZZ -0.08287 -0.02190 0.08210 -0.00532 -0.08727 110 4XY -0.03254 0.05192 -0.04105 -0.03536 -0.02119 111 4XZ 0.00063 -0.11312 0.05654 0.05842 0.00899 112 4YZ 0.01506 0.02683 0.01090 -0.02706 0.03438 113 18 H 1S -0.46116 0.02005 0.37660 0.00613 -0.47829 114 2S 0.68168 -0.06950 -1.04016 -0.00844 0.82219 115 19 H 1S -0.07914 0.54706 -0.36985 -0.28998 0.01917 116 2S -0.00595 -0.50882 0.66003 0.31740 0.09454 117 20 H 1S 0.07641 -0.24710 0.05295 0.24537 0.11616 118 2S -0.41053 0.21877 0.09691 -0.40993 -0.27174 71 72 73 74 75 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.96873 0.97036 0.97264 0.99829 1.01140 1 1 C 1S 0.01840 0.00590 -0.03198 0.00121 -0.00018 2 2S -0.97577 -0.22124 -0.23945 -0.95880 0.27877 3 2PX -0.09967 -0.08513 0.12707 -0.26870 -0.06544 4 2PY 0.28879 -0.11781 -0.04398 0.25001 0.01182 5 2PZ -0.11230 -0.05068 0.04032 0.07502 0.07544 6 3S 1.82714 0.50856 1.06239 2.53355 0.13089 7 3PX 0.43418 -0.00561 0.03346 0.47048 -0.02040 8 3PY -0.60273 0.16397 0.46909 -0.43342 0.52402 9 3PZ 0.14520 0.26783 -0.20899 -0.27911 -0.41468 10 4XX -0.08324 -0.00074 -0.02672 -0.06611 0.02070 11 4YY -0.06109 0.01696 -0.01438 -0.04548 0.04384 12 4ZZ 0.00362 -0.03831 -0.00017 -0.02386 -0.00556 13 4XY 0.05027 0.01548 -0.05539 0.02245 -0.06566 14 4XZ -0.01379 0.01061 0.06152 -0.01110 0.04186 15 4YZ 0.03966 -0.03738 0.05246 0.02401 0.03906 16 2 C 1S -0.01643 -0.00580 -0.00344 -0.00257 0.00690 17 2S -0.09201 0.31753 -0.46959 -0.23903 0.42818 18 2PX -0.11259 -0.01346 0.21552 0.07136 0.13755 19 2PY 0.12648 -0.03399 -0.07564 -0.04271 -0.13157 20 2PZ -0.09757 -0.21200 0.15475 0.03018 0.01580 21 3S 0.01478 -1.00383 -0.18344 0.23196 -1.23708 22 3PX 0.25070 0.24553 -0.67891 -0.39490 -0.57588 23 3PY -0.51922 0.20356 0.39171 0.16356 0.78871 24 3PZ 0.25360 0.21202 -0.74877 -0.19711 -0.06996 25 4XX -0.02972 0.07429 -0.08648 -0.02356 0.02752 26 4YY -0.03688 0.02661 -0.04547 -0.02164 0.03498 27 4ZZ 0.01923 -0.07692 0.01895 -0.00115 -0.01530 28 4XY 0.01870 -0.00669 -0.05487 0.03180 -0.00375 29 4XZ 0.01488 -0.02914 0.02607 -0.01047 0.05975 30 4YZ 0.03707 -0.00572 0.00526 -0.02675 -0.03921 31 3 C 1S 0.00604 -0.01591 -0.01070 -0.01680 0.01651 32 2S -0.30340 0.06176 -0.83171 0.27517 0.34238 33 2PX -0.18673 0.06872 -0.20289 -0.07909 -0.28096 34 2PY 0.05049 0.00667 0.20999 -0.29396 -0.08107 35 2PZ -0.12237 0.22547 -0.01901 0.08971 -0.05133 36 3S 0.40770 0.14116 1.63980 -1.00726 -0.71460 37 3PX 0.28139 -0.04221 0.84062 0.17957 1.06673 38 3PY -0.02132 -0.12334 -0.50514 0.43509 -0.03712 39 3PZ 0.33584 -0.54763 0.18651 0.06653 0.01914 40 4XX -0.04679 0.03628 -0.10299 0.06946 0.01169 41 4YY -0.00348 0.00194 0.00333 -0.01419 0.02678 42 4ZZ 0.00966 -0.03851 -0.03490 -0.03757 0.03455 43 4XY -0.00433 0.02089 -0.00596 -0.02761 -0.06477 44 4XZ -0.00041 -0.05648 0.05822 0.01009 -0.00176 45 4YZ 0.01855 -0.00677 0.03382 -0.03025 -0.06044 46 4 C 1S 0.00565 0.01088 -0.01873 -0.01183 -0.00345 47 2S 0.07159 -0.64350 -0.56139 -0.18077 0.60064 48 2PX -0.17838 0.06124 0.23621 0.06148 0.10355 49 2PY 0.06383 -0.18749 0.05482 0.05175 0.23552 50 2PZ 0.07345 0.22220 -0.08203 -0.00329 0.01690 51 3S -0.28867 1.40067 1.52607 0.53083 -0.68326 52 3PX 0.59041 -0.10838 -0.87743 -0.28088 -0.36152 53 3PY -0.11090 0.45755 -0.33540 -0.18255 -0.73852 54 3PZ -0.29006 -0.29130 0.21531 -0.07814 0.31406 55 4XX 0.03621 -0.09691 -0.03735 -0.01311 0.11285 56 4YY -0.02085 -0.04116 -0.01284 0.00365 -0.06613 57 4ZZ 0.00032 0.05172 -0.04346 -0.02560 0.05072 58 4XY 0.02227 0.00859 -0.01995 -0.03619 -0.05843 59 4XZ -0.01824 0.00880 0.02032 0.02592 0.00669 60 4YZ -0.02262 0.00148 0.07080 -0.01094 -0.05612 61 5 C 1S -0.02266 -0.02192 -0.01324 0.01145 0.02313 62 2S 0.77433 0.04979 -0.34356 -0.80612 0.26269 63 2PX -0.29297 0.02337 -0.13268 0.28428 -0.05676 64 2PY -0.05154 -0.08358 0.04417 0.06063 0.10476 65 2PZ 0.12787 -0.02999 -0.04309 0.00286 0.00772 66 3S -1.38779 -0.08574 -0.03523 1.65116 -0.94755 67 3PX 0.67687 -0.15256 -0.16295 -0.64415 0.22155 68 3PY 0.16609 0.08356 -0.41618 -0.20062 -0.60329 69 3PZ -0.24947 -0.04647 0.45600 0.14378 0.00954 70 4XX 0.09315 -0.01377 -0.06133 -0.08941 0.01521 71 4YY 0.02185 -0.04508 0.01089 0.00295 0.02898 72 4ZZ -0.00318 0.04031 -0.03673 -0.03212 0.00421 73 4XY 0.04202 0.00242 -0.06617 -0.03389 0.00857 74 4XZ -0.03254 0.02305 0.02154 0.01342 0.03952 75 4YZ -0.01490 0.00833 -0.02554 0.00630 -0.08243 76 6 H 1S 0.15903 0.14115 -0.56407 0.19722 -0.21351 77 2S -0.58801 -0.14729 0.15179 -0.89992 0.12506 78 7 H 1S 0.34377 0.01280 -0.08612 0.25451 0.14753 79 2S -0.93139 0.05212 0.00694 -1.02976 0.04704 80 8 H 1S 0.37974 -0.05599 -0.10557 0.23474 -0.03148 81 2S -0.87068 -0.21188 -0.00300 -0.56379 0.40514 82 9 H 1S -0.01149 -0.46113 0.07105 -0.01229 -0.07112 83 2S 0.11788 0.87007 -0.73319 -0.25216 0.26783 84 10 H 1S 0.10809 -0.09973 0.19581 -0.42380 -0.13196 85 2S -0.15053 -0.12360 -0.86358 0.91758 0.41920 86 11 H 1S 0.14863 -0.25478 0.04893 -0.37425 0.10519 87 2S -0.47020 0.61518 -0.52259 0.52965 0.02385 88 12 H 1S -0.00748 0.44071 -0.08960 -0.12513 0.03503 89 2S -0.13171 -1.02846 -0.02734 -0.04936 0.30447 90 13 H 1S -0.12796 0.16190 0.13851 -0.08707 -0.48725 91 2S 0.35819 -0.54967 -0.28394 0.08284 1.34491 92 14 H 1S -0.30556 -0.21315 -0.09520 0.30538 -0.06244 93 2S 0.60763 0.23398 -0.13175 -0.80027 -0.07613 94 15 H 1S -0.37467 0.06511 -0.15899 0.18363 0.07137 95 2S 0.80528 -0.09132 -0.24116 -0.60456 0.16147 96 16 H 1S -0.29922 -0.18141 0.07827 0.29082 0.32973 97 2S 0.73832 -0.00112 -0.07462 -0.78220 0.25021 98 17 C 1S -0.00502 0.02180 -0.02088 -0.01396 0.03103 99 2S -0.21768 -0.83218 -0.70127 -0.24225 -0.37513 100 2PX -0.04179 -0.19996 0.17454 0.04340 0.19779 101 2PY -0.04021 -0.21416 -0.16447 0.04067 -0.36722 102 2PZ 0.07821 -0.06969 0.05189 -0.01765 0.05493 103 3S 0.67179 1.78348 1.68355 0.51871 0.83176 104 3PX 0.10369 0.13591 -0.12582 0.19034 -0.16062 105 3PY 0.10913 0.36733 0.31117 -0.06908 0.63582 106 3PZ -0.40732 0.32306 -0.04176 0.10907 -0.04927 107 4XX -0.03750 0.03152 -0.02987 -0.02677 0.01885 108 4YY 0.03550 -0.08861 -0.05822 -0.01435 -0.02475 109 4ZZ -0.02694 -0.05070 -0.03274 -0.00453 -0.01764 110 4XY -0.02176 -0.00262 0.01341 -0.03068 -0.06611 111 4XZ 0.01888 -0.04561 0.00955 0.04551 0.05789 112 4YZ -0.03041 0.02243 -0.02343 -0.00568 -0.01174 113 18 H 1S -0.03661 0.15748 -0.01357 -0.02981 0.20183 114 2S 0.21657 -0.67212 -0.30642 -0.21209 -0.23152 115 19 H 1S -0.14244 0.55081 -0.06483 -0.25525 0.13207 116 2S -0.11127 -0.93960 -0.38208 0.11243 -0.18114 117 20 H 1S 0.13834 0.14147 -0.04040 0.05335 0.61776 118 2S -0.45673 -0.40553 -0.49091 -0.13600 -1.26343 76 77 78 79 80 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.03438 1.10312 1.27633 1.40884 1.43319 1 1 C 1S -0.01461 0.00139 0.02640 0.01232 -0.01496 2 2S 0.15162 0.04570 0.35170 0.08420 -0.28257 3 2PX 0.24970 0.07621 -0.14403 0.03411 -0.02999 4 2PY -0.11414 0.14387 -0.05926 0.03500 -0.10090 5 2PZ -0.11071 0.09131 -0.01589 0.06216 0.03143 6 3S -1.56538 0.21816 -1.07810 -0.45226 0.80895 7 3PX -0.11966 -0.31150 0.60426 0.05410 -0.12784 8 3PY -0.37918 0.12952 0.20664 -0.08578 0.20376 9 3PZ 0.42489 0.36604 0.11253 0.19759 0.06116 10 4XX -0.03750 0.05438 0.03008 0.06523 -0.16108 11 4YY -0.00780 0.01334 -0.00257 -0.04683 0.15758 12 4ZZ 0.02201 -0.05509 0.01975 -0.00501 -0.02260 13 4XY 0.04952 0.05316 0.01597 0.15254 0.05428 14 4XZ -0.05186 0.12146 0.03603 0.25744 0.01263 15 4YZ -0.00282 -0.06020 0.01111 -0.15132 -0.21783 16 2 C 1S -0.02201 0.01861 0.01018 -0.00734 -0.00095 17 2S -0.48201 0.43722 0.41061 -0.06423 0.00462 18 2PX -0.29254 0.09823 -0.14738 -0.01092 0.02787 19 2PY 0.23201 0.09574 0.09812 0.01496 -0.02529 20 2PZ -0.10190 0.16890 0.01461 0.00080 0.01773 21 3S 1.87718 -1.20545 -0.54798 0.34237 -0.19454 22 3PX 0.76446 -0.72509 1.09720 0.11486 -0.08770 23 3PY -1.26892 -0.94685 0.11762 -0.29018 0.34273 24 3PZ 0.69900 -1.32124 0.02163 -0.06055 -0.07462 25 4XX -0.02151 0.03316 -0.00079 -0.09274 0.21087 26 4YY -0.09932 0.09223 0.06462 0.04657 -0.24170 27 4ZZ 0.05608 -0.06944 -0.01074 0.03746 0.02843 28 4XY 0.02571 -0.05211 -0.00507 -0.22377 -0.12871 29 4XZ -0.02130 -0.09442 0.01564 -0.35701 0.09671 30 4YZ 0.02616 0.04894 0.04499 0.14465 0.35795 31 3 C 1S -0.00314 0.00957 0.00438 0.00997 -0.02760 32 2S -0.26697 0.16075 -0.03177 0.19999 -0.33119 33 2PX 0.21623 0.04058 -0.31350 -0.04323 0.00944 34 2PY -0.10573 -0.11776 -0.13657 0.00260 -0.10391 35 2PZ -0.02524 -0.15259 -0.02742 -0.00891 0.03863 36 3S 0.16995 -0.25351 -0.35147 -0.51776 1.15241 37 3PX -1.34403 -0.05735 1.91209 0.04773 -0.08977 38 3PY 0.43029 1.09096 0.21518 0.02784 0.13822 39 3PZ 0.20246 1.41484 0.28737 -0.02816 0.02818 40 4XX -0.01701 0.01595 -0.02655 0.08147 -0.25086 41 4YY 0.00275 0.17621 0.03148 -0.05461 0.19679 42 4ZZ -0.02757 -0.15442 -0.01320 -0.00406 0.02242 43 4XY 0.03495 0.03099 -0.01313 0.22649 0.06908 44 4XZ -0.00967 -0.00225 -0.01666 0.32760 -0.06708 45 4YZ 0.02921 0.05131 0.02137 -0.01733 -0.31478 46 4 C 1S -0.00802 0.00821 -0.04970 0.01053 0.01018 47 2S 0.33210 0.26154 -0.95800 0.14331 0.18807 48 2PX -0.35833 0.03507 -0.15076 -0.02038 0.06243 49 2PY 0.14831 0.07566 -0.01078 0.00441 -0.04564 50 2PZ 0.04647 0.12534 -0.00253 0.00338 0.02181 51 3S -1.98180 -0.54573 2.23309 -0.58407 -0.53707 52 3PX 1.17498 -0.25042 1.18854 0.43299 -0.56856 53 3PY 0.15511 -0.90889 -0.09176 0.14763 -0.08360 54 3PZ -0.70251 -1.22689 -0.23124 0.05149 0.04587 55 4XX 0.02305 0.03688 -0.02736 -0.05768 0.18397 56 4YY -0.00453 0.10425 -0.06597 0.06948 -0.18746 57 4ZZ -0.02451 -0.10277 -0.03555 0.00270 0.02157 58 4XY 0.06111 0.09137 0.00910 -0.19199 0.00015 59 4XZ -0.02520 0.11815 0.06969 -0.31586 0.00072 60 4YZ -0.05837 0.04581 0.02245 -0.01549 0.23364 61 5 C 1S 0.00108 0.01222 -0.06475 -0.02491 0.02005 62 2S -0.46408 0.23584 -1.08096 -0.32439 0.17214 63 2PX 0.16517 0.01806 -0.22341 -0.02423 0.00777 64 2PY -0.00037 0.04734 0.02810 -0.01958 -0.02941 65 2PZ 0.04379 0.04728 0.02746 -0.04606 0.02662 66 3S 2.06779 -0.56772 2.64320 1.12836 -0.67340 67 3PX -0.03031 0.06400 0.53668 0.22409 -0.09329 68 3PY 0.52756 0.37126 -0.22051 -0.01785 -0.09520 69 3PZ -0.30663 0.59866 0.16515 -0.22173 0.05923 70 4XX 0.03461 0.00068 -0.08867 0.04202 -0.06814 71 4YY -0.04719 0.06849 -0.01807 -0.05192 0.08797 72 4ZZ -0.01591 -0.02947 -0.05043 -0.02764 0.00197 73 4XY 0.04163 -0.09596 -0.02952 0.16446 0.05543 74 4XZ -0.04624 -0.16498 -0.03310 0.25634 -0.03144 75 4YZ 0.04096 0.03030 -0.03556 0.01204 -0.13561 76 6 H 1S -0.08152 0.07155 0.00655 0.06887 0.03669 77 2S 0.52883 0.18117 -0.18035 0.06776 -0.12011 78 7 H 1S -0.21827 0.14186 0.21863 0.13753 -0.08952 79 2S 0.26023 -0.06467 0.28489 -0.00897 0.01930 80 8 H 1S -0.11839 -0.19791 0.11048 -0.07450 -0.12151 81 2S 0.00041 0.01139 0.01143 -0.01983 -0.10167 82 9 H 1S 0.19477 -0.29840 0.03215 -0.04863 -0.01339 83 2S -0.19295 -0.09498 0.23727 -0.04445 -0.02019 84 10 H 1S 0.07414 0.48184 0.11362 0.03644 -0.16526 85 2S -0.08474 0.20004 0.31278 0.08469 -0.06373 86 11 H 1S -0.05869 -0.40638 -0.04202 0.05617 -0.18758 87 2S -0.08709 -0.09730 -0.07937 0.09643 -0.14440 88 12 H 1S -0.31343 -0.34024 -0.24272 0.06277 0.10222 89 2S 0.15420 -0.08067 -0.47277 0.06222 0.07979 90 13 H 1S -0.37190 0.38444 -0.18427 -0.04797 0.10109 91 2S 0.79058 0.42563 -0.34862 0.06685 0.14468 92 14 H 1S 0.14472 0.27995 -0.25948 -0.18355 0.04434 93 2S -0.26551 0.20802 -0.44839 -0.14199 0.04912 94 15 H 1S 0.10000 -0.19654 -0.33597 0.01714 0.04292 95 2S -0.23504 -0.00890 -0.41613 -0.08287 0.05298 96 16 H 1S -0.09917 0.05389 -0.14330 -0.09437 0.12799 97 2S -0.48655 0.11025 -0.08177 -0.07743 0.03801 98 17 C 1S -0.00042 -0.01197 0.06953 -0.00546 0.01984 99 2S -0.74125 -0.23642 1.06843 -0.04884 0.35199 100 2PX -0.29354 -0.06665 -0.17758 0.03109 0.01142 101 2PY -0.24290 -0.18416 -0.14401 -0.02873 -0.03275 102 2PZ 0.03117 0.07825 -0.02281 -0.00826 -0.05659 103 3S 2.03507 1.70332 -2.55410 0.25653 -0.93348 104 3PX 0.37330 0.36118 0.29448 0.12281 0.01813 105 3PY 0.78797 -0.42371 0.33685 -0.01963 0.18834 106 3PZ -0.60865 -0.16506 -0.07920 -0.04868 -0.13547 107 4XX -0.08965 0.00616 0.02058 0.05931 -0.11236 108 4YY -0.00976 0.00866 0.09816 -0.05378 0.18167 109 4ZZ -0.00243 -0.03207 0.03480 -0.01111 -0.02665 110 4XY -0.02059 0.02981 0.00079 0.15143 0.09458 111 4XZ -0.03098 0.09063 -0.01888 0.15825 -0.09707 112 4YZ -0.08315 0.04359 0.01614 -0.08469 -0.29701 113 18 H 1S 0.29975 -0.07779 0.30579 0.00234 0.19530 114 2S -0.29988 -0.09248 0.41543 -0.02104 0.17059 115 19 H 1S 0.11442 -0.10175 0.23472 -0.11635 0.00522 116 2S -0.95585 -0.33844 0.11834 -0.06729 0.09445 117 20 H 1S 0.18640 0.17096 0.27866 0.08310 -0.02544 118 2S -1.00351 -0.13926 0.34911 -0.05839 0.12728 81 82 83 84 85 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.44492 1.46320 1.54729 1.61267 1.69320 1 1 C 1S 0.07480 -0.10645 -0.00497 0.02898 0.00451 2 2S 0.99712 -1.47763 -0.05968 0.06763 -0.05004 3 2PX -0.05493 0.18070 -0.12110 0.10093 0.08224 4 2PY 0.12634 -0.10492 -0.05215 -0.20108 0.02535 5 2PZ 0.02661 -0.04906 0.04262 -0.02179 -0.01712 6 3S -2.97737 4.13490 0.60593 -1.49464 0.02213 7 3PX 0.32532 -0.78618 0.10039 0.44384 -0.09814 8 3PY -0.69805 0.46164 0.28352 -0.12553 -0.06662 9 3PZ -0.04646 0.13271 -0.15429 0.36897 0.15225 10 4XX -0.03642 -0.08251 -0.18189 -0.01043 0.10503 11 4YY 0.11248 -0.02882 0.18977 -0.00590 -0.09666 12 4ZZ 0.03833 -0.05644 -0.00875 0.02451 -0.00477 13 4XY -0.01729 0.01449 0.03907 0.02865 -0.07894 14 4XZ -0.04950 -0.01915 -0.00985 -0.05974 -0.00799 15 4YZ -0.03804 0.00263 -0.21327 -0.00383 0.18698 16 2 C 1S -0.01427 0.00428 0.00503 -0.13505 -0.02411 17 2S -0.17595 0.07843 -0.09260 -1.84304 -0.32515 18 2PX -0.01466 -0.05761 0.15131 0.12775 0.10876 19 2PY -0.02617 0.00140 -0.04818 -0.01202 0.06245 20 2PZ 0.01373 0.00881 0.01661 -0.03582 0.06346 21 3S 0.56603 -0.29938 -0.18400 6.00180 0.90976 22 3PX 0.38225 -1.06147 -0.38304 0.34982 -0.65100 23 3PY -1.04199 0.57322 0.62954 0.73492 -0.46544 24 3PZ -0.07825 0.13487 -0.18581 0.43121 -0.52765 25 4XX 0.10162 0.02146 0.18857 -0.08954 0.18303 26 4YY -0.11041 -0.02447 -0.16782 0.05743 -0.11398 27 4ZZ -0.01503 0.00677 -0.02368 -0.09049 -0.09266 28 4XY -0.01424 0.06278 -0.04893 -0.01390 0.08179 29 4XZ 0.09284 0.01591 0.05253 -0.02987 0.18802 30 4YZ 0.05389 0.00454 0.20313 -0.07179 -0.06045 31 3 C 1S 0.02521 0.09458 0.00834 -0.03637 0.01662 32 2S 0.48799 1.39413 0.12394 -0.63186 0.19223 33 2PX -0.26056 0.08362 -0.16675 -0.22215 -0.17815 34 2PY 0.11108 -0.04475 0.05118 -0.14458 -0.14027 35 2PZ 0.02631 0.03455 -0.01090 -0.00346 -0.06233 36 3S -0.91091 -3.53997 -0.51889 1.36068 -0.85090 37 3PX 0.36731 -0.58049 0.92851 -1.08976 0.08377 38 3PY -0.15546 0.31001 -0.29577 0.58149 0.92820 39 3PZ -0.08335 -0.30725 -0.03543 -0.00620 0.95113 40 4XX -0.02589 0.07636 0.07568 0.00193 -0.13510 41 4YY 0.06568 0.03958 -0.07534 -0.03171 0.15939 42 4ZZ 0.01588 0.04904 0.00652 -0.01526 -0.00421 43 4XY -0.03369 -0.02484 0.02000 -0.06896 0.25931 44 4XZ -0.05977 -0.02124 -0.11360 0.02156 0.06864 45 4YZ -0.05552 0.03727 0.12250 0.06274 -0.25451 46 4 C 1S 0.06542 0.03038 -0.03760 0.09681 -0.01127 47 2S 0.89774 0.50595 -0.24259 1.17915 -0.02357 48 2PX 0.04895 0.10861 0.15238 0.02831 0.15385 49 2PY -0.04142 -0.02238 0.05309 -0.02611 0.01644 50 2PZ 0.03577 0.02653 -0.06383 -0.03048 0.05094 51 3S -2.97728 -1.48790 1.64936 -4.18181 0.39514 52 3PX 1.22091 0.47449 -0.53775 -0.32562 -0.71754 53 3PY 0.24864 -0.01369 -0.31937 0.37565 -0.53362 54 3PZ -0.23706 -0.02968 0.34995 -0.21791 -0.52977 55 4XX 0.01961 0.02575 -0.31346 0.02118 -0.02820 56 4YY 0.03564 0.00718 0.26355 0.00053 0.04533 57 4ZZ 0.03417 0.00867 0.03362 0.07074 -0.01960 58 4XY 0.00259 -0.01371 0.14648 0.06577 -0.01190 59 4XZ 0.06166 0.03900 0.03408 0.04943 -0.32041 60 4YZ 0.00315 0.00814 -0.39439 -0.04637 0.01437 61 5 C 1S -0.09776 -0.05359 0.01537 -0.02869 0.01666 62 2S -1.21296 -0.72920 0.19918 -0.23529 0.01194 63 2PX -0.08254 -0.06506 -0.10258 0.11201 -0.10944 64 2PY 0.02339 0.03528 0.10911 0.00035 0.00385 65 2PZ -0.00614 -0.01091 -0.04425 0.02528 -0.03877 66 3S 4.19089 2.28077 -1.18051 1.44626 -0.62106 67 3PX 1.00657 0.46992 -0.20503 0.25531 -0.04091 68 3PY 0.25137 -0.01014 -0.33242 0.31647 -0.15552 69 3PZ -0.19310 -0.03266 0.20091 -0.26840 0.36356 70 4XX -0.02944 -0.04207 0.24823 0.04196 0.21304 71 4YY -0.04718 -0.00952 -0.25683 -0.05404 -0.17308 72 4ZZ -0.05537 -0.02742 0.02009 -0.01028 -0.03815 73 4XY -0.01401 -0.00321 -0.19668 -0.00784 0.11298 74 4XZ -0.05211 -0.03395 0.03867 -0.04370 0.23738 75 4YZ -0.00647 -0.01300 0.37057 0.00285 0.19550 76 6 H 1S 0.31475 -0.30757 0.01480 0.06180 0.02033 77 2S 0.34588 -0.21138 -0.21092 0.02607 0.11851 78 7 H 1S 0.18068 -0.37506 -0.02387 0.15503 0.00720 79 2S 0.05129 -0.43734 0.03337 0.29816 -0.09493 80 8 H 1S 0.31459 -0.43500 -0.02672 0.02492 0.02033 81 2S 0.35657 -0.57147 0.01238 -0.03106 -0.08212 82 9 H 1S -0.03300 0.04159 -0.01304 -0.50179 -0.17490 83 2S -0.12514 0.01891 -0.08930 -0.46683 -0.24811 84 10 H 1S 0.07392 0.40325 0.01565 -0.10604 0.25845 85 2S 0.04065 0.53646 0.02041 0.13162 0.55310 86 11 H 1S 0.09581 0.43872 0.06409 -0.14546 -0.16321 87 2S 0.21928 0.64448 0.05798 -0.18224 -0.21837 88 12 H 1S 0.23050 0.14583 -0.17264 0.33872 -0.12784 89 2S 0.27010 0.14200 0.01622 0.36934 -0.20121 90 13 H 1S 0.23516 0.11679 -0.19678 0.34891 0.08374 91 2S 0.26289 0.20656 -0.00652 0.43915 0.24844 92 14 H 1S -0.35276 -0.18585 0.10103 -0.03385 0.04978 93 2S -0.37897 -0.34901 -0.00492 -0.07852 0.00582 94 15 H 1S -0.37101 -0.19577 0.06755 -0.07768 0.06911 95 2S -0.40355 -0.32293 0.02712 -0.01590 -0.12786 96 16 H 1S -0.31940 -0.15717 -0.02280 -0.13272 0.07046 97 2S -0.22986 -0.10424 0.22805 -0.26039 0.12434 98 17 C 1S -0.06993 0.02150 0.00971 0.10112 0.00574 99 2S -1.01716 0.27170 0.16730 1.06789 0.19016 100 2PX -0.03825 0.15654 0.05926 0.02461 -0.11756 101 2PY 0.16081 -0.09918 -0.02024 0.02847 -0.04840 102 2PZ -0.03279 -0.00250 -0.04970 0.05075 0.02852 103 3S 2.79334 -0.73027 -0.58810 -4.35122 -0.14183 104 3PX 0.06187 -0.50791 -0.02058 0.37571 0.43156 105 3PY -0.51991 0.39534 0.14284 1.14081 -0.09896 106 3PZ 0.03267 -0.05251 0.11462 0.37094 -0.07666 107 4XX -0.06520 0.00285 -0.02583 0.11407 -0.09560 108 4YY -0.00385 0.02684 0.07106 -0.10674 0.02958 109 4ZZ -0.04366 0.00773 -0.03253 0.08679 0.07506 110 4XY -0.02661 -0.01701 0.07949 0.03152 -0.33753 111 4XZ -0.04985 0.00726 -0.00360 0.08831 -0.35979 112 4YZ -0.05644 -0.00208 -0.18665 0.03440 0.22652 113 18 H 1S -0.26113 0.11500 0.09164 0.30741 0.01071 114 2S -0.43342 0.10328 -0.00929 0.30909 0.05511 115 19 H 1S -0.27841 0.14549 -0.00318 0.30075 0.01827 116 2S -0.32290 0.33382 0.12799 0.27045 -0.14674 117 20 H 1S -0.20026 -0.02630 0.00310 0.38030 0.00471 118 2S -0.23019 -0.33669 0.03383 0.30838 0.25683 86 87 88 89 90 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.73432 1.79057 1.83990 1.84508 1.91002 1 1 C 1S 0.04460 -0.01236 -0.04805 -0.00438 -0.00318 2 2S 0.26964 0.27461 -0.40789 -0.03147 0.23998 3 2PX 0.15119 -0.10769 -0.08672 -0.00176 -0.10846 4 2PY -0.04213 0.14478 0.09219 0.04042 0.06467 5 2PZ 0.00118 0.04164 0.00623 0.02298 -0.02617 6 3S -1.93274 0.07676 2.38121 0.27899 -0.31999 7 3PX 0.13761 -0.01767 -0.71543 -0.02524 0.40849 8 3PY -0.72003 -0.22931 0.21703 -0.04610 -0.03891 9 3PZ 0.26814 -0.34400 -0.46672 -0.30661 0.05598 10 4XX 0.24435 0.04254 0.28193 0.10681 -0.19330 11 4YY -0.26237 -0.13101 -0.23587 -0.10929 0.03423 12 4ZZ 0.04094 0.07751 -0.05092 0.00751 0.17805 13 4XY -0.01107 0.36013 0.09307 0.10992 0.19776 14 4XZ 0.23153 0.28333 0.24048 0.19261 -0.24854 15 4YZ 0.22203 -0.05024 0.13314 -0.03555 0.04529 16 2 C 1S -0.09882 -0.04613 0.10543 0.00305 -0.00855 17 2S -1.12274 -0.61917 1.18746 -0.01203 -0.11214 18 2PX -0.22000 0.16312 0.02954 0.17649 0.18368 19 2PY -0.08349 -0.21572 -0.23333 0.07451 -0.12283 20 2PZ -0.04173 -0.01522 -0.00570 -0.07470 -0.02669 21 3S 4.35754 2.21441 -4.99261 -0.14769 0.36588 22 3PX 0.68701 -1.02578 0.77988 -0.38016 -0.33667 23 3PY 0.27887 1.09640 1.64062 0.29583 -0.14692 24 3PZ 0.54925 0.07818 -0.02844 0.76466 0.21789 25 4XX -0.19424 -0.02736 -0.23482 0.15692 0.00514 26 4YY 0.16238 0.03417 0.23302 -0.18990 0.01453 27 4ZZ -0.02025 -0.01907 0.02834 0.04162 -0.02799 28 4XY -0.14294 0.33840 0.00784 -0.06050 0.27812 29 4XZ -0.03171 -0.01631 0.04846 -0.34306 -0.25103 30 4YZ 0.06660 0.13493 0.09840 -0.10789 0.14772 31 3 C 1S 0.06038 0.04816 -0.13039 0.01147 0.01400 32 2S 1.01731 0.22072 -0.95078 -0.11357 0.27657 33 2PX 0.09983 -0.03403 0.01693 -0.16993 -0.28004 34 2PY 0.10258 -0.02955 -0.01851 0.00465 0.09616 35 2PZ 0.02495 -0.01615 0.07019 0.08719 -0.02353 36 3S -3.23191 -1.89857 5.51742 -0.20032 -0.93636 37 3PX -0.27103 0.00293 0.18902 0.06390 0.39625 38 3PY -0.88129 -0.52531 0.73802 -0.61070 -0.34903 39 3PZ -0.31236 0.54979 -1.38186 -1.08368 0.18859 40 4XX -0.27024 0.19794 -0.19013 0.13838 -0.02497 41 4YY 0.18158 -0.16701 0.05939 -0.05970 -0.02203 42 4ZZ 0.12042 -0.00901 0.08291 -0.06742 0.04685 43 4XY -0.08872 -0.05994 -0.02468 0.36170 0.17167 44 4XZ -0.08645 -0.04260 -0.05873 0.10421 -0.32996 45 4YZ -0.16790 0.22869 0.09128 -0.14485 0.09282 46 4 C 1S -0.06356 -0.01843 0.09515 -0.00401 -0.02045 47 2S -0.75406 -0.10343 1.03324 -0.00430 -0.27711 48 2PX 0.09853 0.05710 -0.01822 0.09314 0.28583 49 2PY -0.01763 0.02295 -0.06112 -0.06044 -0.01786 50 2PZ -0.05551 -0.01703 0.00693 -0.06984 -0.00391 51 3S 3.01235 1.12564 -4.45524 0.12165 1.18337 52 3PX -0.17081 0.08513 -0.62307 -0.12102 -0.29608 53 3PY -0.11718 -0.60057 1.10551 0.66425 -0.24857 54 3PZ 0.68229 0.13557 -0.22558 1.21187 -0.10742 55 4XX 0.11938 -0.03590 -0.03519 0.03731 0.11877 56 4YY -0.14683 -0.00810 0.03604 -0.00133 -0.17481 57 4ZZ -0.00289 0.05608 0.03587 -0.03783 0.06512 58 4XY 0.13086 -0.13420 0.22486 0.25222 0.32350 59 4XZ 0.09149 0.07121 -0.06597 0.16451 -0.20368 60 4YZ 0.07585 -0.02076 -0.04495 -0.01642 0.14127 61 5 C 1S 0.03995 0.00713 -0.03333 0.00512 0.02177 62 2S 0.23027 0.24922 -0.47862 -0.01606 -0.09084 63 2PX -0.11412 0.05250 0.00780 -0.04100 -0.14461 64 2PY 0.01946 -0.00055 0.00414 0.02614 -0.05264 65 2PZ 0.01746 -0.00084 0.00291 0.07163 0.02418 66 3S -1.53441 -0.76997 1.90476 -0.18874 -0.51073 67 3PX -0.35656 -0.32847 0.63814 -0.02381 0.10271 68 3PY -0.43782 0.04196 0.08616 -0.31205 -0.04686 69 3PZ 0.14342 0.05028 -0.23626 -0.45760 0.19380 70 4XX 0.11360 -0.19017 0.24510 -0.04431 0.16586 71 4YY -0.12944 0.14631 -0.16767 0.03763 -0.07835 72 4ZZ 0.04022 0.03866 -0.08097 -0.00419 -0.09324 73 4XY -0.07953 0.04931 -0.05742 -0.22018 0.28990 74 4XZ -0.12512 0.07692 -0.05656 -0.46345 -0.04505 75 4YZ 0.20463 -0.16919 0.14452 -0.07833 -0.08311 76 6 H 1S 0.20236 -0.03827 -0.20146 -0.05065 -0.09449 77 2S 0.27532 0.03388 -0.15909 -0.01327 -0.05758 78 7 H 1S 0.13749 -0.09299 -0.19882 -0.00595 -0.02254 79 2S -0.02338 -0.09364 -0.24358 -0.14356 0.08254 80 8 H 1S 0.09772 -0.05017 -0.08777 -0.00452 -0.08102 81 2S 0.00077 0.20934 0.00272 0.09252 -0.01088 82 9 H 1S -0.32095 -0.20740 0.45531 0.13654 0.05769 83 2S -0.14105 -0.20081 0.35278 0.27029 0.07524 84 10 H 1S 0.05443 0.17151 -0.53831 -0.16902 -0.00228 85 2S 0.03088 0.06560 -0.25823 -0.28043 0.01236 86 11 H 1S 0.28623 0.10013 -0.34282 0.32077 0.01626 87 2S 0.45360 -0.10283 0.14542 0.30979 0.01573 88 12 H 1S -0.15875 -0.09001 0.34683 0.30514 -0.17175 89 2S 0.00790 -0.03293 0.25676 0.35895 -0.13916 90 13 H 1S -0.24782 -0.00513 0.24681 -0.28453 0.01413 91 2S -0.36149 0.18351 0.02006 -0.35339 -0.04836 92 14 H 1S 0.12056 0.02842 -0.08496 0.01133 0.10701 93 2S -0.07664 0.07882 -0.15610 -0.15575 0.03283 94 15 H 1S 0.10777 0.00582 -0.05875 0.04748 0.07134 95 2S 0.01378 0.08251 -0.08089 0.19485 -0.04330 96 16 H 1S 0.17667 0.02241 -0.13636 0.02973 0.18985 97 2S 0.20642 0.00851 -0.15567 0.01182 0.07175 98 17 C 1S 0.01943 0.03053 0.01364 -0.01494 -0.00014 99 2S -0.17013 -0.04411 0.00230 0.11573 -0.18569 100 2PX 0.09883 0.01217 -0.01601 -0.02933 0.07353 101 2PY 0.27356 0.22007 0.01608 -0.05702 0.06407 102 2PZ -0.03169 -0.00399 0.00742 -0.02964 0.03244 103 3S -1.14800 -1.10117 -0.14838 -0.26586 0.24727 104 3PX -0.20645 0.42716 0.16476 0.22431 -0.15545 105 3PY 0.25649 0.03729 -0.15332 0.17033 -0.11729 106 3PZ 0.61141 0.46844 -0.02897 -0.05065 -0.10785 107 4XX -0.05018 -0.31932 -0.10909 0.09364 0.09348 108 4YY 0.07155 0.36827 0.21271 -0.18003 -0.07789 109 4ZZ -0.02149 -0.03573 -0.09057 0.07375 -0.02098 110 4XY 0.11897 -0.10831 0.11099 -0.23252 0.15649 111 4XZ 0.06158 -0.36968 -0.11002 -0.21604 0.21362 112 4YZ -0.17817 -0.08654 0.05786 0.03081 0.19741 113 18 H 1S -0.02145 0.06136 0.12198 -0.06485 0.00675 114 2S -0.21760 -0.15038 -0.02538 0.07573 -0.00878 115 19 H 1S 0.11937 0.11652 -0.01688 -0.11360 0.00961 116 2S 0.24483 0.03851 -0.11883 -0.02747 0.06448 117 20 H 1S 0.05593 0.14515 0.08777 -0.06190 0.04202 118 2S 0.11000 0.20163 0.13542 0.07989 -0.06555 91 92 93 94 95 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.93407 1.96618 1.98386 2.00320 2.02057 1 1 C 1S -0.00064 -0.00419 -0.00757 -0.01781 0.01044 2 2S 0.15576 0.02242 -0.03587 0.12553 -0.03084 3 2PX -0.04148 0.02126 0.01772 -0.08038 0.04911 4 2PY 0.02716 0.01929 0.02300 0.09593 -0.06639 5 2PZ -0.02096 0.00729 0.00483 -0.03431 0.03118 6 3S -0.34419 -0.10136 0.06501 0.32296 -0.49958 7 3PX 0.19158 0.16973 0.10236 -0.12688 -0.02243 8 3PY -0.07972 0.00005 -0.00521 -0.11046 -0.25510 9 3PZ 0.11328 -0.36867 -0.20767 0.47800 -0.19361 10 4XX -0.22696 -0.10164 -0.02092 -0.04616 -0.01392 11 4YY 0.13332 0.19204 0.00007 -0.26640 0.01833 12 4ZZ 0.09535 -0.10735 0.02441 0.30201 -0.00704 13 4XY 0.10647 0.25674 0.19356 0.06064 -0.10061 14 4XZ -0.20316 0.03200 0.00922 -0.33660 0.19763 15 4YZ -0.01324 -0.40726 -0.19023 0.43676 0.06492 16 2 C 1S -0.02321 -0.01341 -0.00714 0.01219 0.01354 17 2S -0.14222 -0.07628 0.12969 0.39870 -0.47173 18 2PX -0.06627 -0.01855 0.02854 0.20445 -0.07930 19 2PY -0.18486 -0.04984 0.01722 -0.13367 -0.08587 20 2PZ -0.00156 -0.06270 -0.04309 0.08409 -0.15899 21 3S 0.84984 0.30421 -0.04052 -1.23829 0.65989 22 3PX -0.28244 -0.42385 -0.24985 0.34691 0.29239 23 3PY -0.19066 -0.22753 -0.17333 0.21732 0.01630 24 3PZ 0.04828 0.79958 0.79919 -0.88618 1.23962 25 4XX -0.12214 -0.11699 -0.01723 -0.06231 0.17928 26 4YY 0.03701 0.16808 -0.02468 -0.10498 0.09372 27 4ZZ 0.08423 -0.07196 0.04212 0.14462 -0.22008 28 4XY 0.11969 0.11565 0.02083 0.11019 -0.13816 29 4XZ 0.11079 0.00861 -0.25360 -0.27294 0.05019 30 4YZ 0.28035 -0.15121 -0.10409 0.13318 0.41562 31 3 C 1S 0.00696 0.02016 0.00173 -0.00503 0.01710 32 2S 0.18554 -0.11140 -0.11763 -0.43167 0.03823 33 2PX 0.01356 0.04331 -0.11087 0.07864 0.10714 34 2PY 0.03973 -0.05507 -0.04975 -0.12933 -0.03521 35 2PZ 0.00468 0.04476 0.01913 0.07211 0.02391 36 3S -0.58710 -0.53600 0.26013 1.30968 -0.81917 37 3PX -0.38579 -0.50630 -0.59958 0.38488 -0.09154 38 3PY -0.32575 0.15997 0.01058 0.69095 -0.30776 39 3PZ 0.13644 -0.29098 -0.39380 -0.39410 -0.49571 40 4XX -0.10666 0.07049 -0.07668 0.11727 0.00374 41 4YY -0.04326 0.09170 0.18238 0.11763 0.13542 42 4ZZ 0.15954 -0.15591 -0.08720 -0.22965 -0.13160 43 4XY 0.10585 -0.32857 -0.11633 -0.03172 0.08046 44 4XZ 0.43424 0.15344 -0.07329 -0.02848 -0.05420 45 4YZ 0.04052 -0.31168 -0.03253 -0.42333 -0.12733 46 4 C 1S -0.00914 0.03195 0.00173 0.01760 -0.01875 47 2S 0.04546 -0.44148 0.30304 0.07289 -0.11618 48 2PX -0.04855 -0.02743 -0.17307 -0.15505 -0.05381 49 2PY -0.03063 0.12366 -0.08065 0.02029 0.00640 50 2PZ 0.01514 -0.09321 0.04851 -0.00581 -0.02027 51 3S 0.25821 0.09289 -0.73703 -0.66509 0.49693 52 3PX 0.04692 -0.26019 -0.07543 -0.21209 0.25423 53 3PY 0.59841 -0.13834 0.47525 -0.12469 -0.32374 54 3PZ 0.49493 0.26430 -0.62823 0.08366 0.29927 55 4XX -0.04193 0.41921 -0.02562 0.04065 -0.05367 56 4YY 0.08813 -0.10631 -0.27387 0.08534 0.06946 57 4ZZ -0.04021 -0.28519 0.29117 -0.11661 -0.03032 58 4XY -0.16187 -0.04938 0.02677 -0.20767 0.07083 59 4XZ -0.03841 -0.01642 0.39631 0.09735 0.28215 60 4YZ 0.32378 -0.23271 0.32327 -0.26579 -0.26790 61 5 C 1S 0.00008 0.01670 -0.01378 -0.01039 0.00315 62 2S 0.14908 -0.11859 0.12222 -0.03095 0.09987 63 2PX 0.07323 -0.10852 0.12442 -0.00868 0.00894 64 2PY 0.03057 -0.04164 0.02324 0.03277 0.02014 65 2PZ 0.01318 0.03607 -0.02186 -0.01820 -0.00944 66 3S -0.18227 -0.24289 0.29837 0.12753 -0.27158 67 3PX -0.09636 0.05702 0.11505 -0.00901 -0.25198 68 3PY -0.42173 -0.00670 -0.12158 -0.04726 0.24207 69 3PZ -0.28121 -0.06617 0.45837 0.02229 0.04094 70 4XX -0.07990 0.30867 -0.07616 -0.00491 -0.09486 71 4YY 0.02466 -0.18856 -0.25303 -0.00947 0.05532 72 4ZZ 0.06310 -0.12219 0.33002 0.00908 0.03810 73 4XY -0.29630 0.12014 0.01497 -0.19282 0.01974 74 4XZ -0.29205 -0.13899 0.40758 0.10360 0.21422 75 4YZ 0.30899 0.09600 0.38672 0.04486 -0.27916 76 6 H 1S 0.00107 -0.12965 -0.12187 -0.04550 0.17547 77 2S 0.01381 -0.04421 -0.01512 0.09135 0.02192 78 7 H 1S -0.04552 -0.01423 0.00525 -0.05852 -0.05232 79 2S 0.06469 -0.01801 -0.04105 0.00988 -0.04233 80 8 H 1S -0.05400 0.08436 -0.02751 -0.26903 0.03044 81 2S 0.00588 0.15048 0.07411 -0.12610 0.08474 82 9 H 1S -0.13884 0.15538 0.15791 -0.18575 0.43323 83 2S -0.01515 0.28097 0.29690 -0.18495 0.23468 84 10 H 1S -0.03326 0.15375 -0.16096 0.12045 -0.08694 85 2S -0.02317 -0.00351 -0.04852 0.05492 -0.05843 86 11 H 1S -0.11116 0.20726 0.15786 0.14674 0.25294 87 2S 0.01243 0.05813 0.09324 0.02806 0.15903 88 12 H 1S 0.15873 0.28215 -0.26641 0.15635 -0.02553 89 2S 0.13581 -0.04958 -0.12913 0.03179 0.12997 90 13 H 1S -0.37640 0.24432 0.01108 0.17325 0.01744 91 2S -0.20600 -0.13552 0.03439 0.03198 0.05208 92 14 H 1S -0.16478 0.10225 -0.06225 -0.03111 0.14945 93 2S -0.13479 -0.04975 0.01967 -0.02225 0.05930 94 15 H 1S 0.02885 0.11980 -0.32311 -0.03100 -0.02937 95 2S 0.11286 -0.00566 -0.10899 -0.02006 0.02600 96 16 H 1S 0.06654 0.09334 0.08939 -0.14053 -0.14107 97 2S 0.03960 0.02129 0.05070 0.05080 -0.03226 98 17 C 1S 0.00854 0.00248 -0.00713 0.00156 0.00890 99 2S -0.11813 -0.12772 -0.03347 0.05687 -0.18410 100 2PX 0.00993 0.03069 0.02030 -0.01860 0.02730 101 2PY 0.08462 0.06358 -0.03432 -0.03285 0.13118 102 2PZ 0.03934 0.02803 -0.00045 -0.01457 0.02806 103 3S 0.05073 0.05989 0.13686 0.12780 -0.26123 104 3PX -0.02052 0.06388 0.06793 0.08078 -0.03697 105 3PY -0.11757 -0.09025 0.15337 -0.21852 0.18090 106 3PZ -0.22040 -0.18325 -0.22687 0.15658 -0.57854 107 4XX -0.00385 -0.02963 0.12926 -0.01709 0.23353 108 4YY 0.11254 0.01699 -0.16839 0.04683 0.06174 109 4ZZ -0.12043 0.02809 0.05047 -0.02545 -0.29361 110 4XY -0.02557 -0.03765 -0.10686 0.19109 -0.09263 111 4XZ 0.07944 -0.05138 -0.09741 0.00263 0.11954 112 4YZ 0.37282 0.17760 0.11875 -0.11841 0.53149 113 18 H 1S 0.13471 -0.00889 -0.02544 0.00323 0.32960 114 2S 0.07612 0.04480 0.08185 -0.05975 0.14694 115 19 H 1S 0.08352 0.00888 -0.11605 -0.05657 -0.02771 116 2S -0.03546 -0.02992 -0.03509 -0.00732 -0.05103 117 20 H 1S 0.02951 0.01877 0.00731 0.08000 -0.05535 118 2S -0.04194 0.06449 -0.14637 0.11592 -0.11182 96 97 98 99 100 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.04083 2.10146 2.13962 2.21114 2.24161 1 1 C 1S 0.00552 0.00287 -0.00099 -0.01154 0.00778 2 2S -0.03605 0.16498 0.03893 -0.03368 0.10890 3 2PX 0.04602 -0.04544 -0.01896 -0.05244 0.01550 4 2PY -0.05406 -0.03961 -0.02007 -0.00969 -0.01491 5 2PZ -0.00645 -0.04990 0.03005 -0.01105 -0.05894 6 3S -0.41872 -0.55605 -0.14054 0.42722 -0.38100 7 3PX 0.10965 0.06603 -0.05772 -0.38902 0.26169 8 3PY -0.19920 -0.43711 -0.13259 0.02525 -0.09671 9 3PZ -0.32701 -0.03083 0.08621 0.00476 -0.18509 10 4XX 0.17685 0.00340 -0.18118 -0.01226 0.17062 11 4YY 0.01393 0.07767 -0.11396 0.13879 0.22937 12 4ZZ -0.18617 -0.08459 0.28996 -0.16700 -0.40623 13 4XY 0.16861 0.43147 0.03756 -0.24378 0.24753 14 4XZ 0.22048 0.29241 0.21088 0.09923 -0.20439 15 4YZ -0.03374 0.28958 0.08447 0.31864 0.08188 16 2 C 1S 0.01928 -0.03479 -0.04702 0.03513 -0.03035 17 2S -0.24985 0.21513 0.06204 0.03904 -0.15540 18 2PX 0.07558 0.02955 -0.00927 0.00558 0.00639 19 2PY 0.04563 -0.00707 0.07869 0.03212 -0.04317 20 2PZ -0.10185 0.04693 0.03401 -0.02846 -0.02268 21 3S 0.03357 0.34013 0.98919 -0.97478 1.03774 22 3PX 0.49504 0.69324 -0.19569 0.19084 -0.08414 23 3PY -0.13916 0.09717 0.20633 0.38016 0.06486 24 3PZ 0.98409 -0.02359 0.42955 -0.34362 0.18359 25 4XX 0.24901 0.04919 -0.00176 0.24925 -0.10078 26 4YY 0.10991 -0.32899 -0.24641 -0.01633 0.02035 27 4ZZ -0.32197 0.23383 0.20212 -0.22091 0.08569 28 4XY 0.17370 0.19511 -0.14992 0.04034 -0.02506 29 4XZ 0.03008 0.36730 -0.07248 -0.04791 -0.01697 30 4YZ -0.13625 -0.02630 0.23539 0.07466 -0.02659 31 3 C 1S -0.00054 -0.00796 0.01137 -0.00535 0.00487 32 2S -0.28160 -0.12510 0.01211 -0.39686 0.22718 33 2PX -0.11133 0.02200 0.04235 -0.02493 -0.00915 34 2PY -0.02952 0.00166 -0.07312 -0.05480 0.01149 35 2PZ 0.07477 0.01105 -0.02295 0.04439 -0.06955 36 3S 0.53782 0.62835 -0.48320 1.39799 -0.80301 37 3PX 0.01505 0.11095 -0.32426 0.15423 -0.09240 38 3PY 0.44996 0.14891 -0.04298 0.14872 -0.56089 39 3PZ -0.31326 0.01855 0.28398 -0.34535 -0.24343 40 4XX 0.07461 -0.02701 -0.12336 0.39311 -0.11076 41 4YY -0.07271 -0.07873 0.03555 -0.02122 0.58964 42 4ZZ 0.01566 0.12648 0.11454 -0.32091 -0.52200 43 4XY -0.03820 0.03911 -0.38552 0.02269 0.08631 44 4XZ -0.42560 0.17531 -0.19967 0.07196 0.04192 45 4YZ -0.31948 -0.05855 0.23295 0.20043 0.21546 46 4 C 1S -0.00748 0.00633 0.00791 0.03067 -0.01345 47 2S 0.18921 -0.01659 -0.05716 0.09540 -0.09504 48 2PX -0.12720 0.00851 0.01560 0.07819 0.00264 49 2PY -0.05271 0.03043 0.00794 0.03717 -0.03792 50 2PZ 0.03013 0.02132 -0.05274 -0.02325 -0.05990 51 3S -0.47452 -0.15481 -0.05452 -0.92529 0.63385 52 3PX -0.01177 -0.04651 0.09858 -0.15379 0.06043 53 3PY 0.27819 -0.01827 -0.17903 0.38861 0.00440 54 3PZ -0.04993 -0.10972 -0.17846 -0.05736 0.37949 55 4XX -0.14995 0.05615 0.07257 0.20863 -0.06217 56 4YY 0.05865 0.04908 -0.21553 0.00034 0.06497 57 4ZZ 0.06652 -0.10210 0.14822 -0.21841 0.00872 58 4XY -0.26468 0.09287 -0.25652 -0.08414 0.07164 59 4XZ -0.29676 0.15859 -0.23452 0.08544 0.02828 60 4YZ 0.12912 -0.01604 -0.11534 0.15289 0.01492 61 5 C 1S -0.01060 -0.00077 0.00212 -0.01194 0.00726 62 2S 0.05264 -0.04231 -0.00910 -0.08085 0.07717 63 2PX 0.04637 -0.01088 0.01177 0.05137 -0.01789 64 2PY 0.00781 0.00465 -0.02993 -0.05698 -0.02052 65 2PZ -0.04064 0.00885 -0.02341 0.02766 -0.06718 66 3S 0.18688 0.08342 0.04347 0.39019 -0.32390 67 3PX -0.00068 0.06841 0.00471 0.48617 -0.24113 68 3PY -0.28261 0.14072 -0.03570 -0.28271 -0.10090 69 3PZ -0.18589 0.16856 -0.19298 0.08438 -0.32093 70 4XX -0.16730 0.08016 0.04805 -0.09250 0.06109 71 4YY 0.25334 -0.16414 0.18603 -0.08562 0.51912 72 4ZZ -0.09500 0.08834 -0.22957 0.14869 -0.57782 73 4XY -0.25800 0.07182 0.00958 0.48661 -0.05153 74 4XZ -0.10397 0.10870 -0.19166 -0.21138 0.14664 75 4YZ 0.22959 -0.07525 0.13729 0.41956 0.10205 76 6 H 1S -0.06028 0.06621 0.20546 0.19275 -0.22354 77 2S 0.00130 0.05678 0.00465 0.01449 0.01618 78 7 H 1S -0.08583 -0.34583 -0.04602 -0.20351 -0.12179 79 2S -0.02178 0.03415 0.02097 0.02283 0.02587 80 8 H 1S 0.18520 0.12133 -0.23420 0.06054 0.34982 81 2S 0.07608 0.03108 0.06563 -0.00800 -0.00066 82 9 H 1S 0.47116 -0.24027 -0.13849 0.13292 -0.16324 83 2S 0.23914 0.08065 0.18172 -0.14603 -0.00389 84 10 H 1S 0.24300 0.05018 -0.00050 -0.08022 -0.45436 85 2S 0.01316 -0.04150 0.04389 -0.19198 -0.00080 86 11 H 1S -0.03918 -0.15202 -0.08838 0.18988 0.41764 87 2S 0.06460 -0.01705 -0.05152 -0.09592 0.08531 88 12 H 1S -0.06271 0.07169 -0.12975 0.21316 -0.01574 89 2S 0.07172 -0.03712 -0.05553 -0.00618 0.06962 90 13 H 1S -0.08503 0.02242 0.22859 -0.00385 -0.09037 91 2S -0.01534 -0.04234 0.10002 -0.03407 -0.07562 92 14 H 1S -0.29134 0.13147 -0.16384 -0.27000 -0.27446 93 2S -0.06532 0.05206 -0.02435 0.00896 0.00774 94 15 H 1S 0.09066 -0.10074 0.20808 -0.17604 0.47066 95 2S 0.05301 -0.05981 0.01469 0.00867 0.00832 96 16 H 1S -0.03586 -0.01567 0.04367 0.50666 -0.15534 97 2S 0.02587 0.00477 -0.03173 0.01294 0.00121 98 17 C 1S 0.00993 0.00232 0.01102 -0.00269 -0.00166 99 2S 0.01866 0.14749 0.12009 0.07126 0.08156 100 2PX -0.03597 -0.07615 0.02993 -0.01267 0.00642 101 2PY 0.03322 0.01686 0.01994 -0.01000 0.02990 102 2PZ 0.02871 -0.03338 -0.04046 -0.03559 -0.02059 103 3S -0.32311 -0.44772 -0.58960 -0.06396 -0.36749 104 3PX -0.05485 -0.28299 0.29295 -0.00870 -0.04891 105 3PY 0.22800 0.31392 0.44872 -0.02820 0.11942 106 3PZ -0.25438 0.08628 -0.17580 -0.01929 0.07217 107 4XX 0.06123 0.21341 0.50122 0.11293 0.04264 108 4YY -0.02334 -0.18713 -0.34237 0.19952 0.03039 109 4ZZ -0.02534 -0.03221 -0.12446 -0.35311 -0.12069 110 4XY 0.07305 -0.23505 -0.25047 0.05214 -0.10979 111 4XZ 0.29840 0.48726 -0.20790 -0.01664 0.00291 112 4YZ 0.02294 -0.17338 0.07315 -0.16416 -0.08570 113 18 H 1S 0.08039 0.03147 0.20922 0.22202 0.05007 114 2S 0.07293 0.02079 0.04251 -0.02669 0.04281 115 19 H 1S 0.08749 0.19512 -0.30030 -0.08128 0.03586 116 2S -0.03978 0.06545 0.00225 0.03764 0.05376 117 20 H 1S -0.05809 -0.36163 -0.05730 -0.08887 -0.09230 118 2S -0.04299 0.06050 -0.02465 0.04359 0.04291 101 102 103 104 105 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.24919 2.26291 2.33382 2.35721 2.37878 1 1 C 1S -0.00362 0.00671 -0.00183 0.01242 0.00816 2 2S -0.06058 -0.04164 0.01609 -0.00433 0.03910 3 2PX -0.05223 -0.01464 -0.00710 0.03781 0.02062 4 2PY -0.03395 -0.04538 -0.01665 -0.02144 -0.03182 5 2PZ 0.05464 -0.05453 0.01889 0.01230 0.00046 6 3S 0.20450 0.02676 -0.12928 -0.27182 -0.26082 7 3PX -0.33706 -0.18423 -0.06781 0.18552 0.21113 8 3PY -0.15528 -0.37371 -0.06402 -0.07295 -0.06459 9 3PZ 0.12591 -0.26405 0.04439 0.00773 -0.13919 10 4XX -0.54434 -0.15741 -0.25626 0.08739 0.07926 11 4YY 0.13852 0.63576 0.09044 -0.22771 0.00178 12 4ZZ 0.41375 -0.43016 0.14723 0.18881 -0.07210 13 4XY -0.18867 0.14596 -0.10108 0.13689 0.17352 14 4XZ 0.38114 0.16960 0.13236 -0.01267 -0.11478 15 4YZ 0.12954 0.39826 0.05776 -0.13266 0.00842 16 2 C 1S 0.01337 -0.00846 -0.02132 -0.02873 -0.03409 17 2S 0.10777 -0.06281 -0.14697 -0.07643 -0.07849 18 2PX -0.06557 -0.00182 -0.03968 0.06599 0.02030 19 2PY -0.04788 -0.04208 0.05286 0.02205 -0.02514 20 2PZ 0.02068 -0.01912 0.00594 0.02834 0.00091 21 3S -0.56489 0.40361 0.85300 0.76850 0.86787 22 3PX 0.27932 -0.15415 -0.24881 0.02935 0.05483 23 3PY 0.28667 0.09312 -0.03020 0.10820 0.33739 24 3PZ 0.08305 0.12815 0.30416 0.35276 0.50970 25 4XX 0.03036 -0.03066 0.10171 -0.01699 -0.04372 26 4YY 0.02307 -0.01234 0.09105 -0.02158 0.06737 27 4ZZ -0.06396 0.04729 -0.19665 0.01914 -0.05155 28 4XY 0.00377 -0.01627 0.10062 -0.03268 -0.12268 29 4XZ -0.04531 -0.00687 -0.15404 0.13123 -0.07428 30 4YZ -0.00610 0.01549 -0.10216 0.05643 0.13799 31 3 C 1S 0.00062 0.00679 0.00520 0.00645 0.01485 32 2S -0.25632 0.13523 0.04023 0.06515 0.00708 33 2PX -0.01457 0.02712 -0.11600 0.04599 0.02223 34 2PY -0.01932 0.00154 0.00547 0.01666 -0.02789 35 2PZ 0.02157 -0.01452 0.03196 0.03856 -0.00052 36 3S 0.81443 -0.55313 -0.34278 -0.50587 -0.50800 37 3PX -0.05815 -0.10644 -0.49892 0.04852 0.06699 38 3PY -0.11460 -0.05726 -0.07019 -0.11180 -0.39194 39 3PZ -0.46119 0.16485 0.01199 -0.03048 -0.22493 40 4XX 0.02532 -0.03030 0.03451 -0.13641 -0.20383 41 4YY 0.21892 -0.03038 0.03348 -0.07993 0.51517 42 4ZZ -0.14642 0.04078 -0.09859 0.22640 -0.25000 43 4XY 0.00903 -0.02198 -0.20770 -0.06132 -0.08696 44 4XZ 0.00130 0.00149 -0.03313 -0.13095 -0.24248 45 4YZ 0.07639 -0.02668 0.10398 -0.07935 0.22120 46 4 C 1S 0.00811 -0.00855 0.01330 -0.01484 -0.01681 47 2S 0.06442 -0.10128 0.02287 -0.04207 -0.04992 48 2PX -0.03166 -0.05553 -0.04544 -0.01372 0.02975 49 2PY -0.02977 0.00107 0.08049 -0.00841 -0.02615 50 2PZ -0.02973 0.01586 0.01904 0.05927 0.02997 51 3S -0.40232 0.32951 -0.33173 0.37760 0.54576 52 3PX -0.05424 0.17552 0.09725 0.06398 -0.01981 53 3PY 0.30977 -0.12552 0.30490 -0.01084 -0.08387 54 3PZ 0.14589 -0.06025 0.03904 0.38030 0.38958 55 4XX 0.05639 -0.01466 0.04842 -0.01879 -0.05240 56 4YY -0.01522 -0.03239 0.35539 0.66014 0.35468 57 4ZZ -0.04133 0.06485 -0.39266 -0.65115 -0.31412 58 4XY 0.03144 -0.01630 0.00394 0.19756 -0.19680 59 4XZ 0.06561 -0.05745 -0.04590 0.17650 -0.32008 60 4YZ 0.02640 -0.02703 0.52664 0.10444 -0.03538 61 5 C 1S -0.00212 0.00316 -0.00354 0.00661 0.00885 62 2S -0.03083 0.02590 0.02889 0.00415 0.02724 63 2PX -0.00659 -0.00426 0.01944 -0.01517 -0.01636 64 2PY -0.01939 0.01194 0.07509 -0.02454 0.01986 65 2PZ -0.02453 0.01940 0.00887 0.01993 0.08336 66 3S 0.14052 -0.06146 0.18102 -0.17506 -0.32285 67 3PX 0.06844 -0.07986 -0.08680 -0.07929 -0.11058 68 3PY -0.09161 0.07531 0.21892 -0.20673 -0.08275 69 3PZ -0.15556 0.03554 -0.17644 -0.10908 0.07514 70 4XX 0.04676 -0.05098 0.48815 -0.27943 -0.26908 71 4YY 0.19273 -0.09762 -0.30747 0.39481 -0.36895 72 4ZZ -0.23674 0.15146 -0.19857 -0.09549 0.65852 73 4XY 0.00206 -0.08361 -0.36489 0.32387 0.01422 74 4XZ 0.06173 -0.01534 0.23935 0.15083 -0.19559 75 4YZ 0.14598 -0.10425 -0.28573 0.20420 -0.17526 76 6 H 1S 0.49049 0.21228 0.22039 -0.09033 -0.14132 77 2S -0.01896 -0.02726 -0.00603 -0.01195 -0.00204 78 7 H 1S -0.18562 -0.57608 -0.06407 0.14355 0.01320 79 2S -0.02570 -0.00920 0.01522 -0.01875 -0.00974 80 8 H 1S -0.32410 0.37716 -0.12806 -0.08683 0.08719 81 2S 0.02801 -0.07373 0.06410 0.01730 0.04598 82 9 H 1S 0.13377 -0.03940 0.07564 -0.03065 0.03949 83 2S 0.08152 0.01818 0.03304 0.14745 0.13392 84 10 H 1S -0.21971 0.08212 -0.01877 0.10794 -0.35867 85 2S -0.16532 -0.00487 0.04139 -0.01164 0.08220 86 11 H 1S 0.17992 -0.01828 0.05483 -0.12238 0.26433 87 2S -0.03644 0.00556 0.01243 0.09575 -0.04434 88 12 H 1S 0.07082 -0.08130 0.31255 0.44715 0.21639 89 2S 0.06067 -0.03546 -0.11193 -0.06182 0.04319 90 13 H 1S 0.00647 -0.00991 -0.40548 -0.45360 -0.17801 91 2S -0.14228 0.07348 0.07985 0.17437 -0.00576 92 14 H 1S -0.18120 0.11243 0.34714 -0.32650 0.25953 93 2S -0.00006 -0.00421 -0.09111 0.04095 -0.13600 94 15 H 1S 0.16099 -0.09198 0.13434 0.10065 -0.42703 95 2S 0.01524 0.02122 0.00961 -0.00788 0.18257 96 16 H 1S -0.02754 -0.03833 -0.44261 0.19588 0.17248 97 2S 0.00679 -0.01073 0.01263 -0.02991 -0.01596 98 17 C 1S -0.00334 -0.00461 0.00556 0.01355 0.01282 99 2S 0.02819 0.03798 0.07535 0.05104 0.09518 100 2PX -0.03127 0.06154 0.00649 0.01300 0.00972 101 2PY -0.01597 -0.02305 0.02625 0.02392 0.06507 102 2PZ 0.07497 0.02637 -0.01740 0.02350 0.02950 103 3S -0.14124 -0.14490 -0.30873 -0.42869 -0.72984 104 3PX -0.21282 0.43838 0.14134 0.30992 -0.04202 105 3PY -0.08883 -0.14199 0.18363 0.22037 0.28676 106 3PZ 0.30121 0.11434 -0.09266 0.02373 0.12727 107 4XX -0.58965 0.03718 0.23692 0.15434 -0.14389 108 4YY -0.07015 -0.35127 0.03665 -0.32997 -0.11519 109 4ZZ 0.62981 0.27327 -0.28615 0.20729 0.25441 110 4XY -0.10167 0.51742 -0.03245 0.19895 -0.28446 111 4XZ 0.23065 -0.38429 -0.12541 -0.18336 0.08933 112 4YZ 0.09892 0.16682 -0.15500 0.05913 -0.01375 113 18 H 1S -0.48531 -0.21218 0.21901 -0.07264 -0.14402 114 2S 0.07097 0.07438 -0.01572 0.04036 0.09391 115 19 H 1S 0.42994 -0.35862 -0.16639 -0.19568 0.21477 116 2S 0.03253 0.04348 0.04174 -0.04473 0.01282 117 20 H 1S 0.06838 0.57781 -0.05619 0.27307 -0.09146 118 2S 0.01516 -0.03783 -0.00409 -0.06418 0.05644 106 107 108 109 110 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.44821 2.51804 2.53293 2.59275 2.68791 1 1 C 1S 0.00371 0.04138 0.00944 -0.00826 -0.03664 2 2S 0.02613 -0.01139 0.00492 0.02265 -0.06334 3 2PX 0.00212 0.15865 0.00641 -0.06468 -0.09654 4 2PY -0.00822 -0.14307 -0.01148 0.04921 0.06232 5 2PZ 0.01634 0.06774 0.01156 -0.01526 -0.02776 6 3S -0.13444 -1.11608 -0.36269 0.20514 0.92909 7 3PX -0.04438 0.41912 0.09921 0.01251 -0.41170 8 3PY -0.12244 -0.40515 -0.10054 0.19765 0.28606 9 3PZ 0.16893 0.14291 0.06253 -0.05664 -0.07210 10 4XX -0.48001 -0.23841 0.25674 -0.05235 0.10273 11 4YY 0.10547 -0.01547 -0.49094 0.07071 0.00447 12 4ZZ 0.37016 0.36621 0.27962 -0.02072 -0.19610 13 4XY -0.00016 0.37886 -0.02141 -0.19579 -0.23500 14 4XZ 0.23113 -0.17948 0.09382 0.09681 0.00485 15 4YZ -0.07807 0.16749 -0.22236 -0.11459 -0.04687 16 2 C 1S 0.02750 -0.09958 0.00249 -0.01044 0.01347 17 2S 0.04912 0.02427 -0.03020 -0.11233 0.11499 18 2PX 0.07078 0.03280 -0.04345 -0.06683 0.13781 19 2PY -0.05203 -0.00149 0.02235 0.06943 0.25597 20 2PZ -0.04838 0.15838 -0.03072 0.00403 0.01038 21 3S -0.82260 2.13881 0.12354 0.44940 -0.72380 22 3PX 0.37209 0.28142 0.55826 -0.51096 0.37818 23 3PY -0.29248 -0.34427 0.00853 0.08321 1.30480 24 3PZ -0.26344 0.57057 0.20261 -0.06981 -0.13473 25 4XX -0.38548 0.22973 0.26260 -0.02886 -0.51041 26 4YY 0.11456 0.52680 -0.22306 0.02543 0.44573 27 4ZZ 0.32758 -0.97324 -0.02983 -0.01645 0.05118 28 4XY -0.02185 -0.04052 0.24368 0.31671 0.16736 29 4XZ 0.21372 0.09501 0.47999 -0.03578 0.20963 30 4YZ -0.42457 -0.03710 0.03918 -0.05221 0.59312 31 3 C 1S -0.04740 0.01711 -0.00568 0.05324 -0.08243 32 2S -0.03144 0.07032 0.05291 0.12221 -0.12548 33 2PX -0.02035 -0.06748 0.04040 0.06428 0.01595 34 2PY 0.12031 0.01313 0.00121 -0.07337 0.09964 35 2PZ -0.10450 0.02183 0.00883 0.05206 -0.07701 36 3S 1.14632 -0.78999 0.15457 -1.60543 2.12529 37 3PX 0.04660 -0.41055 0.03106 0.35329 0.10981 38 3PY 0.51759 -0.16905 -0.22374 -0.60332 0.58372 39 3PZ -0.32586 0.12567 -0.28434 0.39803 -0.52254 40 4XX 0.08309 -0.22568 0.15516 -0.26849 0.59391 41 4YY 0.23728 0.13144 0.28915 0.12145 -0.32661 42 4ZZ -0.36364 0.13690 -0.52407 0.23366 -0.42681 43 4XY 0.06323 -0.01913 0.15251 0.39658 -0.12750 44 4XZ -0.03024 0.35876 0.13479 -0.07678 -0.00434 45 4YZ -0.25881 0.02327 0.19642 0.28860 -0.21723 46 4 C 1S 0.00755 -0.00683 0.00764 -0.10224 0.02661 47 2S 0.09233 -0.07098 -0.09428 -0.09274 0.13144 48 2PX -0.11261 -0.05404 0.00086 -0.02969 -0.20127 49 2PY 0.00422 -0.00450 -0.00645 -0.20666 0.04359 50 2PZ -0.00569 -0.01302 -0.05295 0.12734 -0.02329 51 3S -0.47635 0.23327 -0.09874 2.58351 -0.86782 52 3PX -0.53790 0.15114 0.39819 -0.31594 -0.83375 53 3PY 0.11629 -0.04691 0.29663 -0.75884 0.30124 54 3PZ -0.03190 0.02536 0.05734 0.52212 -0.06801 55 4XX -0.27170 -0.09246 0.01077 0.76713 0.07243 56 4YY 0.12608 -0.10264 -0.12575 -0.40322 -0.10694 57 4ZZ 0.15681 0.19381 0.15334 -0.56106 0.07291 58 4XY 0.30658 0.10605 -0.17284 0.01050 0.43531 59 4XZ -0.27565 -0.00277 -0.00704 -0.11978 -0.25686 60 4YZ -0.05630 -0.14502 0.08376 -0.34428 0.14044 61 5 C 1S 0.00895 0.00729 -0.01351 0.06208 0.01577 62 2S 0.00161 0.01808 -0.00918 0.04329 -0.01786 63 2PX -0.04060 0.00184 0.05403 -0.26138 -0.08655 64 2PY -0.01787 -0.01640 0.02328 -0.10777 -0.03902 65 2PZ 0.02168 -0.00506 -0.00858 0.08210 0.03321 66 3S -0.22696 -0.07016 0.40766 -1.57145 -0.28129 67 3PX -0.08983 -0.12472 0.17354 -0.76105 -0.13855 68 3PY -0.15402 0.07260 0.07617 -0.27751 -0.19221 69 3PZ 0.11225 -0.01535 -0.14035 0.23508 0.10620 70 4XX -0.35251 -0.12492 0.17919 -0.35819 -0.14012 71 4YY 0.09998 0.09989 -0.19229 0.20903 0.06245 72 4ZZ 0.26951 0.04897 -0.02127 0.28910 0.09346 73 4XY 0.05479 0.03392 -0.05786 -0.45647 -0.19491 74 4XZ -0.04880 -0.04014 -0.10243 0.33636 0.14308 75 4YZ 0.00492 -0.02309 -0.07912 0.16815 0.06934 76 6 H 1S 0.29437 0.01876 -0.06562 0.05775 -0.04398 77 2S -0.07441 0.03853 0.01231 -0.06975 -0.01119 78 7 H 1S -0.05335 -0.05628 0.29608 0.05780 0.00731 79 2S -0.01847 0.06056 -0.10333 0.01063 0.03674 80 8 H 1S -0.26493 -0.12764 -0.16698 -0.00116 0.00944 81 2S 0.08502 0.05527 0.07366 0.00041 -0.02230 82 9 H 1S -0.19849 0.43788 0.04728 -0.05391 -0.00986 83 2S 0.04894 -0.12920 0.05610 -0.03901 0.00395 84 10 H 1S -0.06910 -0.05891 -0.28710 -0.13759 0.12627 85 2S 0.06217 0.04576 0.02262 0.03475 -0.03084 86 11 H 1S 0.17561 -0.06496 0.34679 -0.06519 0.09883 87 2S -0.03816 0.03645 -0.06103 -0.00199 -0.00943 88 12 H 1S -0.06210 -0.15288 -0.09071 0.14446 0.02439 89 2S 0.05828 0.10310 0.06462 -0.05674 0.03613 90 13 H 1S -0.03356 0.06187 0.00137 0.20510 0.01823 91 2S 0.02932 -0.03558 -0.15505 -0.11520 -0.00246 92 14 H 1S -0.06442 -0.01177 0.11334 -0.03051 -0.03459 93 2S -0.00494 0.01596 -0.08390 0.03692 -0.01830 94 15 H 1S -0.15923 0.00048 -0.02521 -0.03655 -0.03777 95 2S 0.04383 -0.00157 0.07117 0.03511 0.01007 96 16 H 1S 0.14508 0.02647 -0.06395 -0.07769 -0.03275 97 2S -0.04068 -0.06573 0.00422 0.10076 -0.00189 98 17 C 1S -0.01389 0.02608 0.00303 0.00097 0.06116 99 2S 0.03597 -0.10056 -0.05758 -0.02933 0.03335 100 2PX -0.02025 0.04514 0.01079 0.03646 0.06464 101 2PY -0.05821 0.16024 0.01945 0.04458 0.21292 102 2PZ -0.05324 0.07425 0.00922 0.00378 0.08382 103 3S 0.36222 -0.48494 -0.07913 -0.05404 -1.21476 104 3PX -0.01941 0.04983 -0.06192 -0.05562 0.17357 105 3PY -0.20631 0.35036 0.06261 -0.00839 0.59713 106 3PZ -0.16022 0.03455 0.05036 0.05170 0.31315 107 4XX 0.19483 0.26821 0.17397 0.15791 0.21381 108 4YY 0.22443 -0.23490 -0.33288 -0.04702 -0.41687 109 4ZZ -0.47281 0.06258 0.19205 -0.12119 0.35004 110 4XY 0.13167 -0.08827 0.50966 0.04889 -0.30754 111 4XZ -0.06948 -0.12579 -0.02877 -0.02636 -0.06686 112 4YZ -0.00741 -0.36995 0.06661 -0.10319 -0.28541 113 18 H 1S 0.28933 -0.01460 -0.12142 0.06368 -0.08781 114 2S -0.08335 0.01615 0.04086 -0.05378 0.01998 115 19 H 1S -0.17670 -0.13994 -0.17996 -0.06964 0.02817 116 2S 0.03677 0.06725 0.07543 0.09440 -0.02916 117 20 H 1S -0.05051 -0.05332 0.29351 -0.04547 -0.04954 118 2S 0.07270 -0.00149 -0.15207 0.06033 0.06890 111 112 113 114 115 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.76853 2.80163 4.12371 4.21504 4.29134 1 1 C 1S -0.05532 0.03286 -0.15926 0.21142 -0.39140 2 2S -0.06133 0.05456 1.05330 -1.25339 2.10529 3 2PX -0.15689 0.04739 -0.01495 -0.01644 0.04437 4 2PY 0.15429 -0.07354 0.01332 -0.00233 -0.05500 5 2PZ -0.06581 0.02636 -0.00422 0.00263 -0.00431 6 3S 1.07513 -0.70222 0.31233 -0.80934 2.26984 7 3PX -0.46120 0.39401 0.13455 -0.00801 -0.03767 8 3PY 0.44388 -0.19169 -0.12492 0.10306 0.10260 9 3PZ -0.14287 0.05624 -0.02157 0.01318 0.08536 10 4XX -0.00406 -0.19447 -0.61036 0.78852 -1.48926 11 4YY 0.14456 0.11280 -0.61294 0.81014 -1.46788 12 4ZZ -0.23553 0.16095 -0.63476 0.81591 -1.46446 13 4XY -0.50510 0.19690 -0.04700 0.02869 0.03303 14 4XZ 0.20405 -0.05228 0.03318 -0.01795 -0.00796 15 4YZ -0.18303 0.01642 -0.02776 0.02808 0.01963 16 2 C 1S 0.00176 0.01989 -0.20728 0.17261 -0.00098 17 2S -0.00909 0.06776 1.00553 -0.70466 0.01363 18 2PX -0.16976 0.24852 -0.02238 -0.04754 0.04597 19 2PY 0.20571 0.10945 0.00239 -0.00901 -0.09414 20 2PZ 0.02695 -0.03186 0.00476 -0.00023 -0.00721 21 3S -0.06944 -0.43847 0.95860 -1.04444 -0.03064 22 3PX -0.55173 1.02395 0.07235 0.18378 -0.09182 23 3PY 0.66530 -0.01902 -0.02799 -0.01115 0.22578 24 3PZ 0.12885 -0.03687 0.17005 -0.15935 0.02200 25 4XX -0.23828 -0.55185 -0.64521 0.56527 0.06046 26 4YY 0.19149 0.50502 -0.66071 0.47046 -0.05878 27 4ZZ 0.07558 0.06692 -0.76907 0.62229 -0.01890 28 4XY 0.81929 -0.34035 0.02238 0.03023 -0.17663 29 4XZ -0.26313 0.35019 -0.01858 -0.03889 0.04135 30 4YZ 0.16160 0.02269 0.00859 -0.02758 -0.11476 31 3 C 1S 0.03862 -0.00877 -0.20503 -0.00870 0.06257 32 2S -0.09750 -0.05765 1.29484 -0.03171 -0.35350 33 2PX -0.04552 0.27231 -0.01009 -0.08691 0.01347 34 2PY -0.08619 -0.04057 0.02582 0.00328 -0.02444 35 2PZ 0.05936 -0.00475 -0.00968 -0.00670 -0.00070 36 3S -0.50404 0.27624 0.34420 0.22548 -0.29788 37 3PX -0.15320 1.21883 -0.04698 0.44345 -0.09150 38 3PY 0.07564 -0.05348 -0.10809 0.06027 0.19157 39 3PZ -0.02992 -0.07139 -0.01944 0.04121 -0.04176 40 4XX -0.44020 0.18197 -0.73269 -0.02037 0.23700 41 4YY 0.35417 -0.17618 -0.78181 0.01386 0.24699 42 4ZZ 0.24520 -0.00616 -0.80166 -0.01985 0.24267 43 4XY 0.09027 0.71711 -0.03234 -0.07545 0.01900 44 4XZ 0.09198 -0.51728 -0.00224 0.06309 -0.00608 45 4YZ -0.10065 0.01991 -0.04378 -0.00418 0.00967 46 4 C 1S 0.02956 -0.01883 -0.23787 -0.18358 0.00483 47 2S 0.05322 0.03122 1.32996 0.94146 0.02605 48 2PX 0.13148 0.22669 0.00666 -0.06529 -0.01521 49 2PY 0.01907 -0.09244 -0.02375 -0.01193 -0.00057 50 2PZ -0.01772 0.04381 0.01108 0.00979 -0.00338 51 3S -0.73096 0.14852 0.91531 0.84271 -0.16328 52 3PX 0.27074 0.97811 -0.01690 0.16426 -0.03092 53 3PY -0.00978 -0.01855 0.01634 0.02219 0.04058 54 3PZ -0.02419 -0.03118 0.03454 -0.04531 -0.02027 55 4XX -0.38391 0.07793 -0.78873 -0.59056 -0.00798 56 4YY 0.27165 -0.02142 -0.87154 -0.66942 0.00866 57 4ZZ 0.20086 -0.10436 -0.90302 -0.69431 0.00287 58 4XY -0.27132 -0.59491 -0.01267 0.06770 0.01664 59 4XZ 0.22997 0.37920 0.00273 -0.05943 -0.01379 60 4YZ -0.10628 -0.00124 -0.04648 -0.02965 0.00845 61 5 C 1S -0.03103 -0.04407 -0.21306 -0.30506 -0.02576 62 2S 0.01195 -0.08022 1.31985 1.73138 0.12220 63 2PX 0.13612 0.10460 0.02984 -0.01528 0.00169 64 2PY 0.06918 0.06439 0.01142 0.00737 0.00065 65 2PZ -0.05087 -0.04583 -0.00949 -0.00448 0.00076 66 3S 0.57607 0.97281 0.69769 1.43269 0.19833 67 3PX 0.27723 0.58283 -0.14515 0.01069 0.01310 68 3PY 0.12662 0.08877 -0.03081 -0.05788 -0.00937 69 3PZ -0.11363 -0.10752 0.01907 0.04521 -0.00187 70 4XX 0.11540 0.30968 -0.77077 -1.11766 -0.08910 71 4YY -0.07183 -0.20626 -0.82557 -1.15716 -0.09332 72 4ZZ -0.10988 -0.19830 -0.82824 -1.16155 -0.09450 73 4XY 0.28397 0.11940 0.05141 0.02770 -0.00301 74 4XZ -0.20579 -0.11426 -0.04100 -0.02094 0.00114 75 4YZ -0.08486 -0.01226 -0.01452 -0.00783 0.00110 76 6 H 1S 0.08190 0.02304 0.06885 -0.06370 0.07115 77 2S -0.01970 -0.12233 -0.15466 0.15639 -0.43446 78 7 H 1S 0.01606 -0.00261 0.06485 -0.06106 0.07018 79 2S 0.01089 0.04583 -0.14477 0.23678 -0.37159 80 8 H 1S -0.00163 0.00193 0.07267 -0.06185 0.05465 81 2S -0.02271 0.00960 -0.12068 0.19008 -0.48777 82 9 H 1S 0.00908 0.02162 0.08816 -0.06110 0.00133 83 2S 0.01189 0.02807 -0.16522 0.18656 0.00590 84 10 H 1S -0.05204 0.00744 0.08196 0.00396 -0.00495 85 2S 0.12191 0.03022 -0.20105 0.03139 0.17025 86 11 H 1S -0.04502 -0.00901 0.10109 -0.01714 -0.01136 87 2S 0.09279 0.00346 -0.15971 -0.04225 0.09363 88 12 H 1S -0.02152 0.00217 0.07924 0.05521 0.01058 89 2S 0.05933 -0.03160 -0.20868 -0.24778 -0.00176 90 13 H 1S -0.02203 -0.01360 0.07785 0.05835 0.00279 91 2S 0.11698 -0.02243 -0.23912 -0.25857 -0.01470 92 14 H 1S 0.00692 -0.00554 0.07716 0.07111 0.00372 93 2S -0.03470 -0.03488 -0.20449 -0.32170 -0.04776 94 15 H 1S 0.01038 -0.00784 0.07680 0.07089 0.00432 95 2S -0.01847 -0.01767 -0.19872 -0.32773 -0.03955 96 16 H 1S 0.07576 -0.01746 0.07867 0.08393 0.00070 97 2S -0.03608 0.12452 -0.22933 -0.26742 -0.03017 98 17 C 1S 0.03497 0.01232 -0.16879 0.23226 0.32399 99 2S 0.06986 0.02323 1.10380 -1.40963 -1.74248 100 2PX 0.03776 -0.01832 -0.01231 -0.01479 0.00271 101 2PY 0.11226 0.05406 -0.01511 -0.00468 -0.06142 102 2PZ 0.05911 0.03232 -0.00572 -0.00559 -0.00427 103 3S -0.68492 -0.12226 0.39346 -0.83121 -1.88063 104 3PX 0.12115 0.08611 0.05553 0.00090 -0.07861 105 3PY 0.42802 0.21799 0.15411 -0.17583 0.10877 106 3PZ 0.06408 0.00231 -0.00492 0.00390 -0.05862 107 4XX 0.24819 0.11282 -0.67752 0.90329 1.20719 108 4YY -0.25433 -0.13509 -0.62982 0.88077 1.23586 109 4ZZ 0.05444 0.01652 -0.65722 0.90146 1.21820 110 4XY -0.08684 -0.11464 0.02535 -0.01558 0.03104 111 4XZ -0.03490 -0.07897 0.01368 0.00138 -0.00323 112 4YZ -0.24336 -0.12621 0.04425 -0.03069 0.02196 113 18 H 1S 0.04640 0.01668 0.06811 -0.08247 -0.04585 114 2S 0.02200 0.00529 -0.12234 0.21473 0.40468 115 19 H 1S -0.05319 -0.06786 0.06605 -0.06943 -0.05504 116 2S 0.02344 -0.08870 -0.17019 0.20645 0.39041 117 20 H 1S -0.03606 -0.00680 0.06915 -0.08141 -0.06200 118 2S -0.06878 -0.05504 -0.13473 0.30776 0.27993 116 117 118 (A)--V (A)--V (A)--V EIGENVALUES -- 4.33823 4.46893 4.59379 1 1 C 1S 0.08420 -0.07930 0.12227 2 2S -0.44816 0.48594 -0.71748 3 2PX -0.02573 0.03588 -0.03705 4 2PY 0.00208 -0.02169 0.03830 5 2PZ -0.00203 0.01270 -0.02071 6 3S -0.52641 0.68432 -1.31162 7 3PX 0.06818 -0.07618 0.20339 8 3PY 0.06623 0.02447 -0.18533 9 3PZ -0.02403 -0.00924 0.07799 10 4XX 0.30310 -0.35069 0.56280 11 4YY 0.34483 -0.36561 0.54410 12 4ZZ 0.31403 -0.29586 0.43368 13 4XY -0.02292 0.08362 -0.11290 14 4XZ 0.02377 -0.04507 0.04066 15 4YZ 0.00448 0.02257 -0.05163 16 2 C 1S -0.02043 0.23402 -0.39689 17 2S 0.11343 -1.15150 1.98530 18 2PX -0.06394 0.01924 0.00196 19 2PY -0.03382 0.02902 0.01156 20 2PZ -0.00181 0.02544 -0.06800 21 3S 0.06417 -1.55638 3.42879 22 3PX 0.15519 -0.07735 -0.12071 23 3PY 0.11225 -0.17703 -0.07523 24 3PZ 0.02128 -0.04200 0.13124 25 4XX 0.02071 0.84059 -1.61480 26 4YY -0.17079 0.95216 -1.58525 27 4ZZ -0.07499 0.85564 -1.43958 28 4XY 0.06938 -0.04294 -0.01874 29 4XZ -0.09551 0.06159 0.02655 30 4YZ -0.05230 0.04312 0.00958 31 3 C 1S -0.34245 0.20036 0.24864 32 2S 1.70195 -1.03147 -1.31907 33 2PX -0.02039 -0.04749 0.02579 34 2PY -0.02609 0.06407 0.06074 35 2PZ -0.00085 -0.02163 -0.05192 36 3S 1.97188 -1.43617 -2.48191 37 3PX 0.01940 0.27512 -0.16465 38 3PY -0.00011 -0.16125 -0.22525 39 3PZ 0.09167 0.04057 0.17998 40 4XX -1.26521 0.79333 1.13580 41 4YY -1.23393 0.78339 0.94944 42 4ZZ -1.26586 0.73568 0.90286 43 4XY -0.02496 -0.13516 0.01300 44 4XZ 0.01566 0.10190 -0.05371 45 4YZ -0.01574 -0.04125 -0.05350 46 4 C 1S -0.15389 -0.35861 -0.14734 47 2S 0.86843 1.87573 0.78720 48 2PX 0.09427 -0.00490 0.00841 49 2PY 0.00171 0.06962 0.04659 50 2PZ -0.01358 -0.03805 -0.04008 51 3S 0.78719 2.76085 1.50358 52 3PX -0.30326 0.09441 0.04575 53 3PY 0.03072 -0.10622 -0.18545 54 3PZ 0.00316 0.04171 0.16245 55 4XX -0.64789 -1.49776 -0.65684 56 4YY -0.54329 -1.37579 -0.57424 57 4ZZ -0.59113 -1.31506 -0.54305 58 4XY -0.16576 0.03310 0.05009 59 4XZ 0.10573 -0.00459 -0.02291 60 4YZ -0.01332 0.04740 0.05769 61 5 C 1S 0.28844 0.14867 0.06692 62 2S -1.57668 -0.89267 -0.35493 63 2PX 0.07527 0.05460 0.01887 64 2PY 0.01673 0.03168 0.01369 65 2PZ -0.01408 -0.02784 -0.00823 66 3S -1.88782 -1.26780 -0.71985 67 3PX -0.13039 -0.15290 -0.16463 68 3PY 0.01709 -0.07987 -0.05837 69 3PZ -0.01121 0.08482 0.02872 70 4XX 1.16977 0.72327 0.30414 71 4YY 1.08541 0.57784 0.25672 72 4ZZ 1.08298 0.55714 0.23656 73 4XY 0.06881 0.08180 0.02247 74 4XZ -0.05345 -0.06497 -0.02318 75 4YZ -0.01034 -0.04454 -0.02856 76 6 H 1S -0.00637 -0.00323 0.00397 77 2S 0.03022 -0.06708 0.15172 78 7 H 1S -0.02116 0.00488 0.01543 79 2S 0.17527 -0.13197 0.12655 80 8 H 1S -0.01232 0.00095 0.02226 81 2S 0.12123 -0.10092 0.10151 82 9 H 1S 0.00877 -0.02262 -0.02678 83 2S -0.00236 0.30128 -0.44959 84 10 H 1S 0.05232 -0.01407 0.00643 85 2S -0.38697 0.17333 0.28330 86 11 H 1S 0.04509 -0.00958 0.02584 87 2S -0.47815 0.23080 0.23966 88 12 H 1S 0.04350 0.00007 -0.00525 89 2S -0.17801 -0.43654 -0.10527 90 13 H 1S 0.03255 0.02361 -0.01641 91 2S -0.18422 -0.44626 -0.15011 92 14 H 1S -0.04119 0.00562 0.01424 93 2S 0.36431 0.14580 0.04462 94 15 H 1S -0.03787 0.00055 0.01585 95 2S 0.36549 0.13158 0.06067 96 16 H 1S -0.03516 -0.01086 -0.00645 97 2S 0.26643 0.20134 0.08570 98 17 C 1S 0.19266 -0.12894 0.10027 99 2S -0.99662 0.65837 -0.64106 100 2PX -0.02900 0.01909 -0.00333 101 2PY -0.03328 0.05203 -0.03525 102 2PZ -0.00055 0.00608 -0.03367 103 3S -1.22186 1.18309 -1.13457 104 3PX 0.11213 -0.11878 0.03168 105 3PY 0.04325 -0.21266 0.18193 106 3PZ -0.04309 -0.00355 0.13883 107 4XX 0.70384 -0.45858 0.39005 108 4YY 0.74196 -0.58447 0.54774 109 4ZZ 0.71548 -0.45919 0.38155 110 4XY -0.00533 -0.01497 0.05942 111 4XZ 0.01432 -0.02435 0.01574 112 4YZ 0.01265 -0.05405 0.09405 113 18 H 1S -0.02212 -0.02784 0.00854 114 2S 0.26590 -0.16113 0.06304 115 19 H 1S -0.02738 -0.00198 0.00933 116 2S 0.14163 -0.09088 0.16104 117 20 H 1S -0.03262 0.00045 0.01013 118 2S 0.28513 -0.13047 0.14322 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.05123 2 2S -0.05374 0.30062 3 2PX 0.00032 -0.00169 0.39384 4 2PY -0.00029 0.00143 0.00675 0.39412 5 2PZ 0.00005 -0.00126 -0.00310 0.00297 0.39770 6 3S -0.18358 0.28813 -0.03346 0.03091 -0.00209 7 3PX 0.00158 -0.00071 0.18649 -0.00130 -0.00186 8 3PY -0.00149 0.00115 -0.00113 0.18643 0.00286 9 3PZ 0.00044 -0.00169 0.00313 -0.00224 0.18583 10 4XX -0.01747 -0.00225 0.01236 0.01191 -0.01039 11 4YY -0.01755 -0.00203 -0.00969 -0.01380 -0.01089 12 4ZZ -0.01837 -0.00033 0.00248 -0.00305 0.02319 13 4XY -0.00122 0.00273 0.01187 -0.00922 -0.00281 14 4XZ 0.00052 -0.00120 -0.01095 -0.00286 0.00503 15 4YZ -0.00050 0.00114 -0.00286 -0.01158 -0.00553 16 2 C 1S 0.01083 -0.01994 0.04459 -0.04195 0.01384 17 2S -0.01935 0.03250 -0.09377 0.08818 -0.03151 18 2PX -0.04662 0.09158 -0.15130 0.15504 -0.05625 19 2PY 0.04441 -0.08804 0.15476 -0.13378 0.05253 20 2PZ -0.01888 0.03755 -0.05974 0.05602 -0.01085 21 3S 0.00089 0.00696 -0.07507 0.07086 -0.01250 22 3PX -0.01088 0.02773 -0.06059 0.06498 -0.03656 23 3PY 0.00930 -0.02520 0.05786 -0.04839 0.02993 24 3PZ -0.00621 0.01236 -0.02163 0.01969 -0.00387 25 4XX -0.00235 0.00377 0.00718 0.00609 -0.00303 26 4YY -0.00187 0.00274 -0.00517 -0.00778 -0.00282 27 4ZZ 0.00213 -0.00455 0.00395 -0.00384 0.00695 28 4XY 0.00537 -0.01015 0.00716 -0.00582 0.00401 29 4XZ -0.00170 0.00310 -0.00311 0.00341 0.00608 30 4YZ 0.00162 -0.00296 0.00334 -0.00272 -0.00583 31 3 C 1S -0.00354 0.00640 -0.01294 0.00057 0.00213 32 2S 0.00639 -0.01335 0.02747 -0.00368 -0.00172 33 2PX 0.01186 -0.02648 0.04119 -0.01827 -0.00081 34 2PY -0.00456 0.01040 -0.00598 -0.01279 -0.00732 35 2PZ 0.00007 0.00081 -0.01032 -0.00364 -0.01580 36 3S 0.01175 -0.02198 0.06453 0.01892 -0.03332 37 3PX 0.00634 -0.00933 0.01913 -0.00859 -0.00465 38 3PY -0.00362 0.00505 0.00050 -0.00801 -0.01791 39 3PZ 0.00090 0.00099 -0.01141 -0.00606 -0.00984 40 4XX -0.00168 0.00315 -0.00798 0.00450 -0.00086 41 4YY 0.00034 -0.00095 0.00251 -0.00181 0.00100 42 4ZZ 0.00041 -0.00104 0.00212 -0.00165 0.00023 43 4XY 0.00134 -0.00269 0.00587 -0.00210 0.00059 44 4XZ -0.00050 0.00103 -0.00139 0.00109 0.00055 45 4YZ 0.00001 0.00001 -0.00043 0.00113 -0.00073 46 4 C 1S 0.00220 -0.00534 0.00896 -0.00412 0.00116 47 2S -0.00515 0.01002 -0.01836 0.00948 -0.00319 48 2PX -0.00955 0.01996 -0.03244 0.01843 -0.00410 49 2PY 0.00629 -0.01401 0.01907 -0.00748 0.00195 50 2PZ -0.00186 0.00430 -0.00674 0.00127 0.00501 51 3S -0.00870 0.02350 -0.05491 0.01601 0.00062 52 3PX -0.00443 0.01198 -0.01572 0.00189 0.00548 53 3PY 0.00455 -0.01065 0.02125 -0.01037 0.00001 54 3PZ -0.00189 0.00443 -0.01197 0.00174 0.00286 55 4XX 0.00038 -0.00082 0.00234 -0.00149 0.00056 56 4YY 0.00000 -0.00025 -0.00026 0.00072 0.00035 57 4ZZ -0.00014 0.00000 -0.00071 0.00026 -0.00076 58 4XY 0.00010 -0.00039 0.00037 -0.00052 -0.00012 59 4XZ -0.00023 0.00058 -0.00094 0.00038 -0.00068 60 4YZ 0.00013 -0.00032 0.00060 -0.00013 0.00027 61 5 C 1S -0.00056 0.00120 -0.00284 0.00211 -0.00067 62 2S 0.00119 -0.00276 0.00546 -0.00377 0.00132 63 2PX 0.00320 -0.00629 0.01298 -0.01021 0.00360 64 2PY 0.00075 -0.00158 0.00484 -0.00241 0.00128 65 2PZ -0.00079 0.00135 -0.00337 0.00306 -0.00071 66 3S 0.00308 -0.00651 0.02397 -0.01641 0.00546 67 3PX 0.00302 -0.00560 0.01473 -0.00866 0.00250 68 3PY 0.00142 -0.00271 0.00950 -0.00498 0.00406 69 3PZ -0.00061 0.00091 -0.00428 0.00476 0.00037 70 4XX -0.00035 0.00073 -0.00124 0.00063 -0.00009 71 4YY 0.00017 -0.00037 0.00056 -0.00017 0.00015 72 4ZZ 0.00004 -0.00016 0.00023 0.00000 -0.00018 73 4XY 0.00025 -0.00050 0.00091 -0.00054 0.00014 74 4XZ -0.00009 0.00016 -0.00042 0.00023 0.00008 75 4YZ -0.00008 0.00012 -0.00028 0.00017 -0.00001 76 6 H 1S -0.05289 0.10177 0.23356 0.07778 -0.09629 77 2S -0.00713 0.02375 0.20997 0.06514 -0.08492 78 7 H 1S -0.05285 0.10179 -0.06176 -0.23641 -0.10084 79 2S -0.00716 0.02403 -0.05083 -0.21118 -0.08845 80 8 H 1S -0.05263 0.10055 0.01675 -0.01950 0.26196 81 2S -0.00649 0.02275 0.01652 -0.01919 0.23238 82 9 H 1S 0.00918 -0.02082 0.01628 -0.01565 0.02280 83 2S 0.01239 -0.02536 0.03522 -0.03448 0.05150 84 10 H 1S 0.00549 -0.01184 0.02000 0.00006 0.00576 85 2S 0.00340 -0.00870 0.01363 -0.01752 0.00191 86 11 H 1S 0.00383 -0.00719 0.01038 -0.00733 -0.00730 87 2S 0.00210 -0.00533 0.00609 -0.01227 0.00804 88 12 H 1S -0.00067 0.00095 -0.00442 0.00239 -0.00526 89 2S 0.00075 -0.00199 -0.00022 -0.00182 -0.00276 90 13 H 1S 0.00068 -0.00209 -0.00009 0.00341 0.00180 91 2S 0.00163 -0.00433 0.00428 0.00631 0.00319 92 14 H 1S 0.00046 -0.00107 0.00114 -0.00100 0.00025 93 2S 0.00149 -0.00288 0.00468 -0.00013 0.00261 94 15 H 1S 0.00010 -0.00054 0.00082 0.00016 -0.00051 95 2S 0.00025 -0.00047 0.00028 -0.00003 -0.00344 96 16 H 1S -0.00162 0.00313 -0.00561 0.00380 -0.00078 97 2S -0.00280 0.00603 -0.01355 0.00806 -0.00176 98 17 C 1S -0.00356 0.00631 -0.00166 0.01257 0.00223 99 2S 0.00628 -0.01451 0.00453 -0.02714 -0.00347 100 2PX 0.00564 -0.01175 -0.00772 -0.00981 0.00739 101 2PY -0.01200 0.02689 -0.02226 0.03862 0.00131 102 2PZ 0.00058 0.00010 0.00401 0.00929 -0.01400 103 3S 0.01358 -0.02219 -0.00278 -0.06887 -0.02673 104 3PX 0.00400 -0.00665 -0.00772 -0.00107 0.01490 105 3PY -0.00791 0.01399 -0.01841 0.02943 0.00376 106 3PZ 0.00015 0.00145 0.00185 0.01606 -0.01345 107 4XX -0.00002 -0.00025 0.00177 -0.00138 0.00059 108 4YY -0.00163 0.00299 -0.00526 0.00731 -0.00087 109 4ZZ 0.00050 -0.00139 0.00187 -0.00250 0.00037 110 4XY 0.00158 -0.00330 0.00305 -0.00675 0.00073 111 4XZ 0.00005 -0.00002 0.00132 -0.00064 0.00099 112 4YZ 0.00047 -0.00105 0.00124 -0.00117 -0.00076 113 18 H 1S 0.00446 -0.00864 0.00919 -0.01192 -0.00599 114 2S 0.00336 -0.00765 0.01551 -0.01084 0.01172 115 19 H 1S 0.00485 -0.01016 0.00071 -0.01864 0.00510 116 2S 0.00263 -0.00654 0.01666 -0.01110 0.00128 117 20 H 1S -0.00940 0.01939 -0.01741 0.02922 -0.00322 118 2S -0.01302 0.02815 -0.02782 0.05874 0.00035 6 7 8 9 10 6 3S 0.30443 7 3PX -0.01941 0.09008 8 3PY 0.01926 -0.00368 0.08997 9 3PZ -0.00390 0.00158 -0.00070 0.08800 10 4XX -0.00162 0.00597 0.00526 -0.00466 0.00152 11 4YY -0.00129 -0.00435 -0.00657 -0.00492 -0.00047 12 4ZZ 0.00030 0.00115 -0.00135 0.01069 -0.00054 13 4XY 0.00160 0.00543 -0.00421 -0.00118 0.00011 14 4XZ -0.00093 -0.00504 -0.00129 0.00222 -0.00059 15 4YZ 0.00085 -0.00127 -0.00535 -0.00246 -0.00025 16 2 C 1S 0.00482 0.00960 -0.00895 0.00346 -0.00209 17 2S 0.00840 -0.02862 0.02660 -0.01047 0.00331 18 2PX 0.12241 -0.08219 0.07930 -0.03200 -0.00725 19 2PY -0.11153 0.07650 -0.06978 0.03028 -0.00599 20 2PZ 0.06274 -0.03085 0.02962 -0.00252 0.00301 21 3S -0.01852 -0.01902 0.01787 -0.00212 0.00314 22 3PX 0.03962 -0.03338 0.03282 -0.01966 -0.00255 23 3PY -0.03274 0.02780 -0.02532 0.01587 -0.00275 24 3PZ 0.02243 -0.01109 0.00998 -0.00134 0.00133 25 4XX 0.00510 0.00311 0.00345 -0.00133 0.00074 26 4YY 0.00413 -0.00311 -0.00323 -0.00110 -0.00054 27 4ZZ -0.00725 0.00228 -0.00231 0.00279 -0.00035 28 4XY -0.01262 0.00367 -0.00310 0.00262 0.00013 29 4XZ 0.00372 -0.00154 0.00195 0.00290 -0.00038 30 4YZ -0.00342 0.00184 -0.00125 -0.00269 0.00003 31 3 C 1S 0.01320 -0.00848 -0.00009 0.00121 -0.00218 32 2S -0.02297 0.01672 -0.00127 -0.00033 0.00412 33 2PX -0.06146 0.02815 -0.02229 0.00625 0.01079 34 2PY 0.02974 0.00381 -0.00825 -0.01142 0.00041 35 2PZ -0.01363 -0.01172 -0.01111 -0.01851 -0.00260 36 3S -0.02981 0.03178 0.00977 -0.01375 0.00692 37 3PX -0.02181 0.01135 -0.00888 0.00084 0.00496 38 3PY 0.01298 0.00335 -0.00463 -0.01178 0.00059 39 3PZ -0.00427 -0.00844 -0.00705 -0.00929 -0.00152 40 4XX 0.00407 -0.00313 0.00182 -0.00030 0.00009 41 4YY -0.00096 0.00084 -0.00021 0.00123 -0.00018 42 4ZZ -0.00247 0.00062 -0.00137 -0.00076 -0.00014 43 4XY -0.00484 0.00324 -0.00163 0.00071 0.00031 44 4XZ 0.00271 -0.00113 0.00106 0.00004 -0.00026 45 4YZ -0.00019 -0.00032 0.00073 -0.00004 0.00006 46 4 C 1S -0.00794 0.00378 -0.00281 0.00088 0.00073 47 2S 0.02030 -0.01032 0.00657 -0.00201 -0.00155 48 2PX 0.05876 -0.01875 0.02319 -0.00756 -0.00364 49 2PY -0.02664 0.00390 -0.00487 0.00594 0.00211 50 2PZ 0.00216 0.00079 0.00009 0.00600 -0.00106 51 3S 0.04177 -0.02858 0.01187 -0.00083 -0.00277 52 3PX 0.03093 -0.00905 0.00729 -0.00009 -0.00215 53 3PY -0.02009 0.00787 -0.00638 0.00270 0.00120 54 3PZ 0.00421 -0.00381 0.00080 0.00229 -0.00071 55 4XX -0.00136 0.00176 -0.00100 0.00033 0.00024 56 4YY -0.00058 -0.00039 0.00060 0.00064 -0.00005 57 4ZZ 0.00006 -0.00071 0.00003 -0.00085 -0.00004 58 4XY -0.00135 0.00025 -0.00082 0.00001 0.00010 59 4XZ 0.00122 -0.00062 0.00032 -0.00068 -0.00011 60 4YZ -0.00047 0.00025 0.00000 0.00046 0.00009 61 5 C 1S 0.00363 -0.00241 0.00247 -0.00085 -0.00041 62 2S -0.00719 0.00441 -0.00436 0.00139 0.00087 63 2PX -0.02896 0.01227 -0.01512 0.00541 0.00176 64 2PY -0.00483 0.00229 -0.00196 0.00247 0.00024 65 2PZ 0.00823 -0.00235 0.00536 -0.00003 -0.00024 66 3S -0.01446 0.01503 -0.01218 0.00427 0.00184 67 3PX -0.01870 0.01007 -0.00972 0.00336 0.00111 68 3PY -0.00561 0.00514 -0.00298 0.00332 0.00039 69 3PZ 0.00482 -0.00262 0.00467 0.00077 -0.00026 70 4XX 0.00144 -0.00063 0.00048 -0.00014 -0.00017 71 4YY -0.00065 0.00018 -0.00011 0.00013 0.00005 72 4ZZ 0.00010 0.00003 0.00015 -0.00017 0.00005 73 4XY -0.00161 0.00059 -0.00070 0.00029 0.00013 74 4XZ 0.00059 -0.00028 0.00032 -0.00001 -0.00007 75 4YZ 0.00023 -0.00006 0.00009 -0.00002 -0.00001 76 6 H 1S 0.08655 0.10998 0.03393 -0.04300 0.01228 77 2S 0.00806 0.09916 0.02733 -0.03676 0.01201 78 7 H 1S 0.08734 -0.02656 -0.11126 -0.04563 -0.00726 79 2S 0.01019 -0.02149 -0.09953 -0.03885 -0.00657 80 8 H 1S 0.09384 0.00799 -0.00838 0.12185 -0.00765 81 2S 0.01367 0.00838 -0.00914 0.10727 -0.00687 82 9 H 1S -0.05036 0.01558 -0.01558 0.00959 -0.00155 83 2S -0.05012 0.02044 -0.02099 0.02040 -0.00298 84 10 H 1S -0.02188 0.00719 0.00473 0.01021 0.00049 85 2S -0.01682 0.00398 -0.00410 0.00838 -0.00120 86 11 H 1S -0.02235 0.00171 -0.00969 -0.01109 -0.00028 87 2S -0.01982 -0.00017 -0.01174 -0.00451 -0.00177 88 12 H 1S 0.00534 -0.00584 0.00189 -0.00584 -0.00014 89 2S -0.00216 -0.00326 -0.00147 -0.00559 -0.00016 90 13 H 1S -0.00369 -0.00343 0.00290 0.00473 0.00016 91 2S -0.00712 -0.00080 0.00445 0.00557 0.00041 92 14 H 1S -0.00185 0.00079 -0.00114 -0.00048 0.00024 93 2S -0.00484 0.00187 -0.00014 0.00166 0.00016 94 15 H 1S 0.00255 0.00021 0.00173 -0.00021 0.00025 95 2S 0.00230 -0.00091 0.00144 -0.00253 0.00008 96 16 H 1S 0.01226 -0.00485 0.00549 -0.00170 -0.00086 97 2S 0.01752 -0.00912 0.00842 -0.00268 -0.00165 98 17 C 1S 0.01379 -0.00081 0.00830 0.00119 0.00072 99 2S -0.02233 0.00188 -0.01416 -0.00066 -0.00184 100 2PX -0.03752 -0.00498 -0.00419 0.00971 -0.00024 101 2PY 0.05800 -0.02203 0.02678 -0.00631 0.00429 102 2PZ -0.01790 0.01063 0.00941 -0.01552 0.00134 103 3S -0.02853 -0.00187 -0.03186 -0.00946 -0.00316 104 3PX -0.01855 -0.00397 -0.00034 0.00987 -0.00031 105 3PY 0.02719 -0.01289 0.01635 -0.00210 0.00236 106 3PZ -0.00565 0.00508 0.01003 -0.01047 0.00130 107 4XX 0.00017 0.00029 -0.00058 0.00059 0.00020 108 4YY 0.00452 -0.00247 0.00314 -0.00035 0.00010 109 4ZZ -0.00345 0.00149 -0.00102 -0.00038 -0.00011 110 4XY -0.00625 0.00214 -0.00375 0.00094 0.00001 111 4XZ 0.00029 0.00082 -0.00036 0.00029 -0.00001 112 4YZ -0.00261 0.00112 -0.00095 -0.00021 -0.00013 113 18 H 1S -0.02651 0.01029 -0.00321 -0.00842 -0.00032 114 2S -0.02598 0.01298 -0.00374 -0.00026 -0.00064 115 19 H 1S -0.02016 -0.00392 -0.00906 0.00762 0.00031 116 2S -0.01519 0.00479 -0.00592 0.00526 0.00196 117 20 H 1S 0.04894 -0.01551 0.01677 -0.00555 0.00121 118 2S 0.06000 -0.02064 0.03160 -0.00400 0.00155 11 12 13 14 15 11 4YY 0.00152 12 4ZZ -0.00050 0.00172 13 4XY 0.00002 0.00003 0.00071 14 4XZ 0.00018 0.00037 -0.00032 0.00053 15 4YZ 0.00066 -0.00037 0.00024 -0.00004 0.00057 16 2 C 1S -0.00163 0.00155 0.00460 -0.00171 0.00161 17 2S 0.00251 -0.00393 -0.00885 0.00292 -0.00272 18 2PX 0.00504 -0.00389 -0.00589 0.00251 -0.00331 19 2PY 0.00821 0.00368 0.00464 -0.00331 0.00218 20 2PZ 0.00273 -0.00860 -0.00331 -0.00611 0.00585 21 3S 0.00122 -0.00228 -0.00800 0.00303 -0.00281 22 3PX 0.00234 -0.00238 -0.00237 0.00083 -0.00132 23 3PY 0.00297 0.00206 0.00171 -0.00119 0.00056 24 3PZ 0.00094 -0.00335 -0.00125 -0.00253 0.00240 25 4XX -0.00052 -0.00033 0.00024 -0.00047 0.00003 26 4YY 0.00074 -0.00032 0.00015 -0.00007 0.00048 27 4ZZ -0.00031 0.00094 0.00012 0.00046 -0.00044 28 4XY 0.00007 0.00015 0.00018 -0.00013 0.00009 29 4XZ -0.00006 0.00036 -0.00017 0.00019 -0.00018 30 4YZ 0.00041 -0.00036 0.00013 -0.00018 0.00021 31 3 C 1S 0.00072 0.00043 -0.00015 0.00063 -0.00024 32 2S -0.00173 -0.00098 0.00052 -0.00147 0.00048 33 2PX -0.00462 -0.00284 -0.00077 -0.00271 0.00186 34 2PY -0.00008 -0.00011 -0.00114 -0.00016 0.00122 35 2PZ 0.00135 0.00083 0.00023 -0.00053 -0.00063 36 3S -0.00256 -0.00326 0.00161 -0.00350 0.00040 37 3PX -0.00218 -0.00172 0.00007 -0.00159 0.00119 38 3PY 0.00041 -0.00094 -0.00019 -0.00041 0.00094 39 3PZ 0.00121 0.00006 -0.00006 -0.00014 -0.00002 40 4XX 0.00002 -0.00025 -0.00044 0.00014 0.00003 41 4YY 0.00020 0.00001 0.00017 -0.00004 0.00004 42 4ZZ -0.00007 0.00029 0.00013 0.00005 -0.00016 43 4XY 0.00001 -0.00006 0.00007 -0.00020 0.00005 44 4XZ 0.00015 -0.00005 0.00001 -0.00009 0.00008 45 4YZ 0.00000 -0.00012 0.00002 -0.00004 0.00002 46 4 C 1S -0.00044 -0.00005 0.00010 -0.00020 -0.00003 47 2S 0.00067 -0.00014 -0.00042 0.00050 0.00004 48 2PX 0.00180 0.00037 -0.00048 0.00110 -0.00025 49 2PY -0.00073 -0.00028 0.00055 -0.00065 0.00004 50 2PZ 0.00000 0.00054 -0.00009 0.00090 -0.00022 51 3S 0.00125 -0.00051 -0.00136 0.00110 0.00053 52 3PX 0.00074 0.00071 -0.00014 0.00070 -0.00008 53 3PY -0.00033 0.00003 0.00073 -0.00051 -0.00002 54 3PZ -0.00016 0.00048 -0.00027 0.00086 -0.00024 55 4XX -0.00013 0.00000 0.00002 -0.00005 0.00005 56 4YY 0.00004 0.00000 0.00002 0.00003 -0.00004 57 4ZZ 0.00005 0.00000 -0.00002 -0.00002 -0.00002 58 4XY -0.00005 -0.00002 -0.00002 -0.00003 0.00002 59 4XZ 0.00007 0.00000 -0.00001 0.00000 0.00000 60 4YZ -0.00004 -0.00002 0.00001 -0.00001 0.00002 61 5 C 1S 0.00026 0.00004 0.00000 0.00008 -0.00010 62 2S -0.00055 -0.00015 -0.00004 -0.00016 0.00015 63 2PX -0.00116 -0.00020 0.00008 -0.00040 0.00034 64 2PY -0.00015 0.00003 -0.00001 -0.00003 0.00005 65 2PZ 0.00029 -0.00018 -0.00004 -0.00007 0.00001 66 3S -0.00112 0.00009 0.00045 -0.00056 0.00040 67 3PX -0.00063 0.00000 0.00028 -0.00038 0.00014 68 3PY -0.00029 0.00019 0.00019 -0.00014 0.00007 69 3PZ 0.00026 -0.00016 -0.00014 0.00002 -0.00004 70 4XX 0.00007 0.00003 -0.00002 0.00006 -0.00002 71 4YY -0.00003 0.00001 0.00002 -0.00001 0.00000 72 4ZZ -0.00001 -0.00002 0.00000 -0.00003 0.00001 73 4XY -0.00007 -0.00002 0.00002 -0.00003 0.00002 74 4XZ 0.00002 0.00003 0.00000 0.00003 -0.00002 75 4YZ 0.00000 0.00000 -0.00001 0.00001 0.00000 76 6 H 1S -0.00657 -0.00470 0.00687 -0.00882 -0.00193 77 2S -0.00602 -0.00463 0.00559 -0.00781 -0.00168 78 7 H 1S 0.01274 -0.00439 0.00531 0.00141 0.00932 79 2S 0.01232 -0.00433 0.00410 0.00123 0.00823 80 8 H 1S -0.00753 0.01638 0.00026 0.00303 -0.00324 81 2S -0.00675 0.01515 -0.00028 0.00362 -0.00376 82 9 H 1S -0.00149 0.00612 -0.00072 0.00520 -0.00499 83 2S -0.00262 0.00816 0.00116 0.00446 -0.00435 84 10 H 1S 0.00033 -0.00041 0.00125 -0.00046 -0.00022 85 2S 0.00210 -0.00050 0.00134 -0.00028 0.00051 86 11 H 1S -0.00017 0.00096 0.00064 -0.00057 -0.00068 87 2S -0.00041 0.00274 0.00058 0.00063 -0.00135 88 12 H 1S 0.00035 -0.00026 -0.00011 -0.00032 0.00004 89 2S 0.00003 0.00039 0.00004 -0.00007 -0.00033 90 13 H 1S -0.00010 -0.00009 0.00012 0.00011 -0.00013 91 2S -0.00030 -0.00006 0.00017 0.00000 -0.00030 92 14 H 1S -0.00015 -0.00001 0.00007 -0.00003 0.00000 93 2S -0.00009 0.00011 0.00019 -0.00007 -0.00010 94 15 H 1S -0.00001 -0.00020 -0.00001 -0.00019 0.00008 95 2S 0.00015 -0.00019 0.00006 -0.00022 0.00002 96 16 H 1S 0.00045 0.00017 -0.00012 0.00030 -0.00016 97 2S 0.00088 0.00023 -0.00028 0.00055 -0.00031 98 17 C 1S -0.00225 0.00043 0.00002 0.00031 -0.00072 99 2S 0.00430 -0.00120 -0.00004 -0.00059 0.00158 100 2PX 0.00066 0.00016 0.00094 0.00108 0.00014 101 2PY -0.01073 0.00275 0.00205 0.00212 -0.00278 102 2PZ -0.00260 0.00095 0.00056 0.00067 0.00055 103 3S 0.00739 -0.00306 0.00102 -0.00103 0.00386 104 3PX -0.00009 0.00070 0.00008 0.00082 -0.00023 105 3PY -0.00551 0.00151 0.00016 0.00139 -0.00185 106 3PZ -0.00156 -0.00005 0.00001 0.00020 0.00000 107 4XX -0.00023 0.00002 0.00018 -0.00004 0.00000 108 4YY 0.00003 -0.00026 -0.00042 -0.00002 -0.00012 109 4ZZ -0.00009 0.00030 0.00013 0.00018 -0.00005 110 4XY 0.00035 -0.00004 0.00009 -0.00006 0.00023 111 4XZ -0.00007 0.00012 0.00000 0.00001 -0.00004 112 4YZ 0.00027 0.00003 -0.00006 0.00008 -0.00006 113 18 H 1S -0.00011 0.00102 0.00065 0.00067 0.00062 114 2S -0.00151 0.00291 0.00079 0.00138 -0.00058 115 19 H 1S 0.00050 -0.00032 0.00111 0.00022 0.00047 116 2S -0.00108 -0.00040 0.00140 -0.00041 0.00026 117 20 H 1S -0.00336 0.00015 -0.00021 0.00016 -0.00117 118 2S -0.00443 0.00019 -0.00100 0.00031 -0.00201 16 17 18 19 20 16 2 C 1S 2.05088 17 2S -0.05393 0.31073 18 2PX 0.00175 0.00039 0.38457 19 2PY 0.00025 -0.00084 -0.00002 0.38038 20 2PZ 0.00329 0.00264 0.00086 -0.00135 0.40020 21 3S -0.18568 0.27347 -0.03253 0.00032 -0.01773 22 3PX 0.00211 -0.00155 0.15823 0.00059 -0.00155 23 3PY 0.00083 -0.00141 0.00931 0.14730 -0.00172 24 3PZ -0.00088 -0.00079 -0.00663 -0.00073 0.16075 25 4XX -0.01439 -0.00657 -0.00672 -0.00928 0.01007 26 4YY -0.01418 -0.00667 0.00819 0.00780 0.01035 27 4ZZ -0.01698 -0.00131 -0.00120 0.00206 -0.02545 28 4XY -0.00005 -0.00001 -0.01081 0.00933 0.00109 29 4XZ -0.00013 0.00042 0.00788 0.00109 -0.00179 30 4YZ 0.00016 -0.00030 0.00102 0.00806 0.00254 31 3 C 1S 0.01069 -0.01904 0.05781 0.01856 -0.02345 32 2S -0.01992 0.03112 -0.11759 -0.03761 0.04776 33 2PX -0.05601 0.11326 -0.24843 -0.08615 0.10197 34 2PY -0.02242 0.04466 -0.09832 -0.01979 0.03671 35 2PZ 0.02121 -0.04530 0.09975 0.03144 -0.02731 36 3S 0.00607 0.00768 -0.11869 -0.04113 0.06717 37 3PX -0.01027 0.03238 -0.11053 -0.04869 0.05866 38 3PY -0.00547 0.01540 -0.04250 -0.01048 0.02122 39 3PZ 0.00547 -0.01540 0.04810 0.02074 -0.00682 40 4XX -0.00498 0.00918 -0.00104 -0.00634 0.00659 41 4YY 0.00150 -0.00349 0.00514 0.00729 -0.00025 42 4ZZ 0.00129 -0.00360 0.00350 0.00123 -0.00950 43 4XY -0.00261 0.00492 -0.00691 0.00661 0.00299 44 4XZ 0.00297 -0.00528 0.00677 0.00287 0.00579 45 4YZ 0.00088 -0.00152 0.00203 -0.00099 0.00211 46 4 C 1S -0.00291 0.00521 -0.01157 0.00239 -0.00231 47 2S 0.00535 -0.00989 0.02621 -0.00449 0.00296 48 2PX 0.01179 -0.02626 0.04885 -0.00112 -0.00366 49 2PY -0.00050 0.00420 -0.01620 -0.00068 -0.00297 50 2PZ -0.00217 0.00422 0.00125 -0.00310 -0.01644 51 3S 0.00791 -0.01526 0.04701 -0.02845 0.02947 52 3PX 0.00671 -0.01333 0.02096 0.00427 -0.00546 53 3PY 0.00093 0.00092 -0.01492 0.00862 -0.01053 54 3PZ -0.00264 0.00268 0.00154 -0.01497 -0.01706 55 4XX -0.00191 0.00334 -0.00960 -0.00131 0.00189 56 4YY 0.00048 -0.00104 0.00383 0.00104 -0.00130 57 4ZZ 0.00047 -0.00111 0.00322 0.00038 -0.00060 58 4XY -0.00049 0.00117 -0.00120 -0.00009 0.00028 59 4XZ 0.00053 -0.00121 0.00228 0.00028 0.00019 60 4YZ -0.00026 0.00062 -0.00175 -0.00048 0.00057 61 5 C 1S 0.00233 -0.00534 0.01114 0.00203 -0.00252 62 2S -0.00566 0.01051 -0.02348 -0.00580 0.00564 63 2PX -0.01024 0.02096 -0.04187 -0.00697 0.00833 64 2PY -0.00157 0.00431 -0.00657 0.00283 0.00000 65 2PZ 0.00191 -0.00447 0.00746 0.00046 0.00432 66 3S -0.00808 0.02023 -0.06136 0.00046 0.00752 67 3PX -0.00450 0.01214 -0.02585 0.00471 0.00117 68 3PY -0.00193 0.00390 -0.01534 0.00423 0.00051 69 3PZ 0.00158 -0.00253 0.01063 0.00118 0.00411 70 4XX 0.00050 -0.00097 0.00305 0.00059 -0.00099 71 4YY -0.00014 -0.00001 -0.00063 -0.00011 -0.00028 72 4ZZ -0.00010 -0.00009 -0.00053 -0.00021 0.00068 73 4XY -0.00041 0.00099 -0.00247 -0.00060 0.00046 74 4XZ 0.00019 -0.00044 0.00115 0.00013 -0.00091 75 4YZ 0.00000 0.00005 0.00004 -0.00026 0.00000 76 6 H 1S 0.00767 -0.01896 -0.03240 0.00966 0.00341 77 2S 0.00928 -0.02043 -0.07038 0.01612 0.00590 78 7 H 1S 0.00769 -0.01870 -0.01179 0.03179 0.00389 79 2S 0.00968 -0.02060 -0.01942 0.06912 0.00654 80 8 H 1S 0.00640 -0.01955 -0.01686 0.01552 -0.02770 81 2S 0.00854 -0.02234 -0.02936 0.02877 -0.07174 82 9 H 1S -0.05240 0.09815 -0.01134 0.01421 -0.26833 83 2S -0.00595 0.01673 -0.00786 0.01421 -0.25311 84 10 H 1S 0.00841 -0.01892 0.02329 0.02338 -0.00069 85 2S 0.01124 -0.02251 0.04885 0.05567 -0.00021 86 11 H 1S 0.00739 -0.02095 0.02025 0.00620 -0.02702 87 2S 0.01024 -0.02506 0.03865 0.01017 -0.07221 88 12 H 1S 0.00467 -0.00916 0.01733 0.00132 0.00550 89 2S 0.00254 -0.00764 0.01543 0.00167 -0.01577 90 13 H 1S 0.00318 -0.00403 0.01123 -0.00165 -0.00528 91 2S 0.00204 -0.00355 0.01467 0.00437 -0.00604 92 14 H 1S -0.00095 0.00119 -0.00573 -0.00295 -0.00033 93 2S 0.00055 -0.00124 0.00002 0.00317 -0.00285 94 15 H 1S -0.00053 0.00026 -0.00422 -0.00131 0.00583 95 2S 0.00139 -0.00382 0.00397 0.00066 0.00169 96 16 H 1S 0.00312 -0.00626 0.01618 0.00380 -0.00536 97 2S 0.00595 -0.01123 0.03727 0.00750 -0.00960 98 17 C 1S 0.01087 -0.01919 -0.01530 -0.05957 -0.02605 99 2S -0.02005 0.03243 0.03095 0.11822 0.05165 100 2PX 0.01635 -0.03324 -0.00592 -0.07387 -0.03085 101 2PY 0.05700 -0.11905 -0.07128 -0.25623 -0.10678 102 2PZ 0.02087 -0.04549 -0.02667 -0.10214 -0.03175 103 3S 0.00450 0.00929 0.03476 0.14557 0.08155 104 3PX 0.00361 -0.01016 -0.00560 -0.03679 -0.01657 105 3PY 0.01171 -0.03549 -0.03695 -0.13003 -0.05653 106 3PZ 0.00530 -0.01516 -0.01240 -0.05692 -0.01413 107 4XX 0.00159 -0.00376 -0.00608 -0.00556 -0.00046 108 4YY -0.00481 0.00867 0.00525 0.00052 0.00695 109 4ZZ 0.00104 -0.00300 -0.00087 -0.00277 -0.01035 110 4XY -0.00214 0.00412 -0.00819 0.00546 0.00238 111 4XZ -0.00083 0.00147 -0.00153 0.00250 -0.00172 112 4YZ -0.00311 0.00552 0.00239 0.00680 -0.00533 113 18 H 1S 0.00663 -0.01962 -0.00529 -0.01846 -0.02977 114 2S 0.00870 -0.02229 -0.01034 -0.03113 -0.07565 115 19 H 1S 0.00774 -0.01862 -0.02175 -0.02501 0.00016 116 2S 0.00962 -0.02075 -0.05104 -0.04993 0.00002 117 20 H 1S 0.00739 -0.01860 0.00641 -0.03382 0.00016 118 2S 0.00986 -0.02088 0.02422 -0.06773 -0.00134 21 22 23 24 25 21 3S 0.26540 22 3PX -0.01627 0.06779 23 3PY -0.00296 0.00425 0.05980 24 3PZ -0.00540 -0.00374 -0.00059 0.06658 25 4XX -0.00563 -0.00259 -0.00355 0.00396 0.00149 26 4YY -0.00675 0.00320 0.00292 0.00392 -0.00008 27 4ZZ 0.00203 -0.00037 0.00092 -0.00994 -0.00076 28 4XY 0.00026 -0.00415 0.00318 0.00028 0.00001 29 4XZ -0.00005 0.00249 0.00050 -0.00106 -0.00022 30 4YZ -0.00053 0.00042 0.00243 0.00091 -0.00013 31 3 C 1S 0.00067 0.01178 0.00417 -0.00704 -0.00532 32 2S 0.01140 -0.03387 -0.01281 0.01581 0.00959 33 2PX 0.12046 -0.10434 -0.03801 0.04727 0.00238 34 2PY 0.06245 -0.04226 -0.00741 0.02335 0.00584 35 2PZ -0.04376 0.05761 0.02470 -0.00335 -0.00679 36 3S -0.01336 -0.03132 -0.01383 0.02278 0.01196 37 3PX 0.03431 -0.04597 -0.02054 0.02607 0.00237 38 3PY 0.02374 -0.01770 -0.00491 0.01202 0.00288 39 3PZ -0.01593 0.02718 0.01377 0.00040 -0.00333 40 4XX 0.01007 -0.00123 -0.00310 0.00306 0.00012 41 4YY -0.00532 0.00188 0.00256 -0.00134 -0.00018 42 4ZZ -0.00323 0.00240 0.00156 -0.00301 -0.00050 43 4XY 0.00505 -0.00292 0.00236 0.00140 -0.00021 44 4XZ -0.00601 0.00275 0.00146 0.00243 0.00016 45 4YZ -0.00191 0.00093 -0.00071 0.00038 0.00003 46 4 C 1S 0.00900 -0.00651 0.00291 -0.00148 -0.00150 47 2S -0.01764 0.01324 -0.00351 0.00201 0.00247 48 2PX -0.05643 0.02028 0.00897 -0.01163 0.00735 49 2PY -0.02351 -0.00388 0.00288 -0.01586 -0.00294 50 2PZ 0.02099 0.00638 -0.01401 -0.02038 0.00130 51 3S -0.02478 0.01952 -0.01150 0.01195 0.00330 52 3PX -0.02367 0.00705 0.00566 -0.00595 0.00262 53 3PY -0.01090 -0.00396 0.00503 -0.01049 -0.00148 54 3PZ 0.01064 0.00309 -0.01120 -0.01281 0.00060 55 4XX 0.00497 -0.00382 -0.00102 0.00104 0.00031 56 4YY -0.00253 0.00182 0.00016 -0.00201 -0.00012 57 4ZZ -0.00199 0.00109 0.00116 0.00081 -0.00025 58 4XY 0.00259 -0.00077 -0.00032 0.00051 -0.00035 59 4XZ -0.00215 0.00157 0.00055 -0.00011 0.00014 60 4YZ -0.00004 -0.00075 -0.00042 -0.00044 0.00001 61 5 C 1S -0.00957 0.00459 0.00241 -0.00234 0.00032 62 2S 0.02506 -0.01296 -0.00507 0.00544 -0.00063 63 2PX 0.05997 -0.01979 -0.01681 0.01483 -0.00234 64 2PY -0.00028 0.00259 -0.00108 -0.00049 -0.00049 65 2PZ -0.00537 -0.00671 0.00141 0.00205 0.00072 66 3S 0.04183 -0.02970 -0.00469 0.00793 -0.00060 67 3PX 0.03155 -0.01185 -0.00490 0.00605 -0.00162 68 3PY 0.00359 -0.00434 -0.00012 0.00010 -0.00006 69 3PZ -0.00487 -0.00050 0.00099 0.00096 0.00037 70 4XX -0.00135 0.00182 0.00012 -0.00055 0.00010 71 4YY -0.00066 -0.00005 0.00009 -0.00063 -0.00002 72 4ZZ -0.00023 -0.00090 0.00024 0.00068 0.00001 73 4XY 0.00204 -0.00115 -0.00073 0.00035 -0.00011 74 4XZ -0.00110 0.00076 0.00019 -0.00098 0.00005 75 4YZ 0.00047 -0.00009 -0.00020 -0.00011 0.00004 76 6 H 1S -0.02409 -0.01247 0.00362 0.00151 0.00826 77 2S -0.01894 -0.02578 0.00364 0.00336 0.00716 78 7 H 1S -0.02699 -0.00605 0.01154 0.00130 -0.00287 79 2S -0.02537 -0.00690 0.02404 0.00190 -0.00370 80 8 H 1S -0.01295 -0.01906 0.01538 -0.01143 -0.00139 81 2S -0.00960 -0.01991 0.01764 -0.02823 -0.00336 82 9 H 1S 0.10454 -0.00412 0.00620 -0.10739 -0.00951 83 2S 0.02998 -0.00242 0.00765 -0.09955 -0.00841 84 10 H 1S -0.04015 0.01289 0.00717 -0.01047 0.00054 85 2S -0.03960 0.01974 0.01874 -0.01039 -0.00235 86 11 H 1S -0.02623 0.02403 0.01222 -0.00598 -0.00172 87 2S -0.02328 0.02547 0.01329 -0.02220 -0.00479 88 12 H 1S -0.02343 0.00457 0.00938 0.01180 -0.00058 89 2S -0.01692 0.00423 0.01007 0.00342 -0.00194 90 13 H 1S -0.02274 0.00814 -0.00207 -0.01554 -0.00042 91 2S -0.01936 0.00820 -0.00031 -0.01578 -0.00128 92 14 H 1S 0.00511 -0.00390 -0.00037 -0.00109 -0.00004 93 2S -0.00276 -0.00027 0.00191 -0.00470 -0.00014 94 15 H 1S 0.00344 -0.00965 0.00051 0.00465 0.00016 95 2S -0.00471 -0.00425 0.00308 0.00381 -0.00013 96 16 H 1S -0.02174 0.01102 0.00634 -0.00716 0.00082 97 2S -0.02888 0.02024 0.00813 -0.00940 0.00077 98 17 C 1S -0.00138 -0.00351 -0.01267 -0.00837 0.00179 99 2S 0.00905 0.00951 0.03435 0.01766 -0.00419 100 2PX -0.03995 -0.00044 -0.02639 -0.01732 0.00599 101 2PY -0.10108 -0.02899 -0.10071 -0.03869 0.00676 102 2PZ -0.03385 -0.01482 -0.05427 -0.01366 0.00056 103 3S -0.01446 0.01079 0.04271 0.02836 -0.00431 104 3PX -0.01306 -0.00213 -0.01291 -0.00863 0.00266 105 3PY -0.02554 -0.01508 -0.05097 -0.01935 0.00281 106 3PZ -0.01061 -0.00692 -0.02918 -0.00652 0.00083 107 4XX -0.00365 -0.00232 -0.00188 -0.00015 0.00054 108 4YY 0.00756 0.00213 0.00068 0.00288 -0.00009 109 4ZZ -0.00201 -0.00055 -0.00193 -0.00423 -0.00031 110 4XY 0.00413 -0.00326 0.00206 0.00089 0.00013 111 4XZ 0.00195 -0.00078 0.00082 -0.00055 -0.00024 112 4YZ 0.00526 0.00102 0.00270 -0.00229 -0.00042 113 18 H 1S -0.01909 -0.00567 -0.02061 -0.01372 -0.00202 114 2S -0.01486 -0.00627 -0.02033 -0.03089 -0.00244 115 19 H 1S -0.02912 -0.00789 -0.00997 -0.00261 0.00395 116 2S -0.02370 -0.01898 -0.01755 -0.00131 0.00551 117 20 H 1S -0.02096 0.00139 -0.01546 0.00241 -0.00080 118 2S -0.02248 0.00935 -0.02444 0.00106 0.00063 26 27 28 29 30 26 4YY 0.00152 27 4ZZ -0.00074 0.00220 28 4XY 0.00001 0.00000 0.00115 29 4XZ 0.00012 0.00010 -0.00016 0.00051 30 4YZ 0.00027 -0.00013 0.00015 0.00003 0.00053 31 3 C 1S 0.00154 0.00168 -0.00303 0.00306 0.00099 32 2S -0.00378 -0.00398 0.00548 -0.00555 -0.00180 33 2PX -0.00567 -0.00403 0.00720 -0.00694 -0.00302 34 2PY -0.00788 -0.00150 -0.00661 -0.00322 0.00038 35 2PZ 0.00034 0.00880 -0.00355 -0.00574 -0.00220 36 3S -0.00375 -0.00630 0.00642 -0.00640 -0.00171 37 3PX -0.00207 -0.00304 0.00315 -0.00327 -0.00156 38 3PY -0.00333 -0.00113 -0.00291 -0.00159 0.00061 39 3PZ 0.00087 0.00333 -0.00170 -0.00253 -0.00089 40 4XX -0.00016 -0.00053 -0.00037 0.00015 -0.00002 41 4YY 0.00069 -0.00024 0.00042 0.00041 0.00025 42 4ZZ -0.00030 0.00110 -0.00018 -0.00037 -0.00022 43 4XY 0.00005 -0.00008 0.00055 -0.00016 0.00013 44 4XZ 0.00041 -0.00040 -0.00014 0.00016 0.00013 45 4YZ 0.00027 -0.00023 0.00018 0.00008 0.00004 46 4 C 1S -0.00008 0.00054 0.00105 -0.00056 -0.00015 47 2S 0.00003 -0.00111 -0.00218 0.00122 0.00036 48 2PX -0.00132 -0.00309 -0.00466 0.00210 0.00105 49 2PY 0.00089 0.00171 0.00263 -0.00082 -0.00094 50 2PZ -0.00067 -0.00029 -0.00088 0.00003 0.00064 51 3S 0.00075 -0.00315 -0.00361 0.00205 -0.00003 52 3PX -0.00016 -0.00120 -0.00260 0.00119 0.00040 53 3PY 0.00015 0.00144 0.00199 -0.00079 -0.00052 54 3PZ -0.00100 0.00058 -0.00097 0.00009 -0.00002 55 4XX -0.00031 -0.00016 0.00015 -0.00022 0.00000 56 4YY 0.00027 -0.00001 0.00016 0.00016 0.00003 57 4ZZ 0.00002 0.00026 -0.00010 -0.00006 -0.00008 58 4XY 0.00003 0.00014 -0.00002 -0.00007 -0.00003 59 4XZ -0.00004 0.00003 -0.00017 -0.00011 -0.00001 60 4YZ 0.00002 -0.00009 0.00009 0.00006 0.00002 61 5 C 1S 0.00004 -0.00009 -0.00028 0.00021 0.00005 62 2S -0.00045 -0.00007 0.00070 -0.00057 -0.00010 63 2PX -0.00002 0.00069 0.00165 -0.00104 -0.00031 64 2PY 0.00020 0.00005 0.00068 -0.00005 0.00018 65 2PZ 0.00029 -0.00072 -0.00008 0.00067 0.00006 66 3S -0.00099 -0.00028 0.00137 -0.00122 -0.00009 67 3PX 0.00011 0.00058 0.00127 -0.00070 -0.00013 68 3PY -0.00005 -0.00009 0.00081 -0.00008 0.00015 69 3PZ 0.00045 -0.00067 0.00011 0.00074 0.00015 70 4XX 0.00002 -0.00002 -0.00016 0.00009 0.00005 71 4YY 0.00000 0.00004 0.00006 -0.00003 -0.00002 72 4ZZ -0.00001 -0.00001 0.00002 -0.00001 -0.00003 73 4XY -0.00001 0.00005 0.00010 -0.00007 -0.00004 74 4XZ -0.00003 0.00002 -0.00006 0.00001 0.00001 75 4YZ -0.00002 -0.00003 -0.00003 0.00001 0.00001 76 6 H 1S -0.00307 -0.00248 -0.00100 -0.00207 0.00147 77 2S -0.00356 -0.00190 0.00231 -0.00315 0.00152 78 7 H 1S 0.00796 -0.00240 -0.00180 -0.00166 0.00211 79 2S 0.00727 -0.00180 0.00147 -0.00169 0.00322 80 8 H 1S -0.00148 0.00527 -0.00062 0.00490 -0.00476 81 2S -0.00325 0.00872 0.00129 0.00373 -0.00373 82 9 H 1S -0.00953 0.01842 -0.00014 0.00124 -0.00169 83 2S -0.00825 0.01893 -0.00030 0.00107 -0.00168 84 10 H 1S 0.00493 -0.00244 0.00658 0.00190 0.00054 85 2S 0.00656 -0.00199 0.00512 0.00308 0.00182 86 11 H 1S -0.00199 0.00631 -0.00030 -0.00567 -0.00234 87 2S -0.00253 0.00965 -0.00170 -0.00356 -0.00203 88 12 H 1S 0.00036 0.00069 -0.00054 0.00015 -0.00049 89 2S -0.00039 0.00282 -0.00051 -0.00055 -0.00086 90 13 H 1S 0.00103 0.00012 0.00050 0.00052 -0.00015 91 2S 0.00183 0.00009 0.00104 0.00082 0.00019 92 14 H 1S -0.00029 0.00012 0.00003 -0.00028 -0.00016 93 2S 0.00010 0.00018 0.00054 0.00006 -0.00004 94 15 H 1S 0.00002 -0.00039 0.00023 0.00012 -0.00007 95 2S 0.00009 0.00020 -0.00004 -0.00010 -0.00021 96 16 H 1S -0.00008 -0.00026 -0.00072 0.00038 0.00030 97 2S 0.00036 -0.00016 -0.00133 0.00086 0.00042 98 17 C 1S -0.00563 0.00167 -0.00249 -0.00089 -0.00331 99 2S 0.00988 -0.00365 0.00468 0.00162 0.00606 100 2PX -0.00525 0.00129 0.00818 0.00093 -0.00256 101 2PY -0.00262 0.00328 -0.00636 -0.00278 -0.00758 102 2PZ -0.00766 0.00891 -0.00281 0.00164 0.00544 103 3S 0.01300 -0.00655 0.00574 0.00188 0.00755 104 3PX -0.00278 0.00087 0.00392 0.00069 -0.00144 105 3PY -0.00236 0.00229 -0.00341 -0.00151 -0.00399 106 3PZ -0.00406 0.00383 -0.00164 0.00076 0.00249 107 4XX -0.00001 -0.00028 0.00028 -0.00022 -0.00040 108 4YY 0.00021 -0.00059 -0.00036 0.00002 -0.00015 109 4ZZ -0.00057 0.00113 -0.00008 0.00017 0.00034 110 4XY -0.00035 -0.00003 0.00076 -0.00013 0.00010 111 4XZ 0.00002 0.00017 -0.00020 0.00000 0.00009 112 4YZ -0.00023 0.00045 0.00011 0.00012 0.00017 113 18 H 1S -0.00216 0.00651 0.00007 0.00184 0.00565 114 2S -0.00512 0.00960 -0.00086 0.00143 0.00329 115 19 H 1S 0.00134 -0.00265 0.00659 -0.00036 -0.00188 116 2S -0.00167 -0.00220 0.00519 -0.00149 -0.00298 117 20 H 1S 0.00645 -0.00294 -0.00501 -0.00098 -0.00140 118 2S 0.00360 -0.00251 -0.00625 -0.00058 -0.00286 31 32 33 34 35 31 3 C 1S 2.05163 32 2S -0.05460 0.30629 33 2PX -0.00076 0.00117 0.38726 34 2PY 0.00143 0.00290 0.00188 0.39292 35 2PZ -0.00089 -0.00277 0.00112 0.00754 0.39601 36 3S -0.18815 0.28785 0.01570 0.00288 0.00085 37 3PX -0.00150 0.00283 0.16981 0.00646 -0.00084 38 3PY -0.00038 -0.00039 0.00061 0.17217 0.00170 39 3PZ 0.00044 -0.00037 -0.00254 0.00034 0.17254 40 4XX -0.01491 -0.00653 0.00428 0.01209 -0.00945 41 4YY -0.01702 -0.00221 -0.00571 -0.01896 -0.01131 42 4ZZ -0.01754 -0.00116 0.00045 0.00073 0.02516 43 4XY -0.00045 0.00091 0.01054 -0.00715 -0.00053 44 4XZ -0.00018 0.00047 -0.00848 -0.00042 0.00003 45 4YZ -0.00084 0.00186 -0.00055 -0.01030 -0.00308 46 4 C 1S 0.01086 -0.02005 0.04851 -0.03792 0.02130 47 2S -0.01981 0.03180 -0.09756 0.07629 -0.04302 48 2PX -0.04957 0.10215 -0.17840 0.14497 -0.08130 49 2PY 0.03596 -0.07447 0.14207 -0.09210 0.05468 50 2PZ -0.02086 0.04271 -0.07989 0.05767 -0.02325 51 3S 0.00199 0.01231 -0.10151 0.09621 -0.05419 52 3PX -0.00974 0.02956 -0.07973 0.07072 -0.03994 53 3PY 0.00933 -0.02588 0.06756 -0.04863 0.03414 54 3PZ -0.00600 0.01544 -0.03653 0.03800 -0.00817 55 4XX -0.00348 0.00610 0.00383 0.00739 -0.00409 56 4YY -0.00031 -0.00055 -0.00124 -0.01039 -0.00213 57 4ZZ 0.00153 -0.00379 0.00348 -0.00222 0.00919 58 4XY 0.00452 -0.00841 0.00794 -0.00068 0.00461 59 4XZ -0.00251 0.00461 -0.00465 0.00467 0.00542 60 4YZ 0.00161 -0.00285 0.00367 -0.00138 -0.00402 61 5 C 1S -0.00319 0.00588 -0.01208 -0.00112 0.00122 62 2S 0.00577 -0.01219 0.02748 0.00172 -0.00205 63 2PX 0.01252 -0.02816 0.04543 -0.01409 0.00550 64 2PY -0.00439 0.00627 -0.00334 -0.00998 -0.00707 65 2PZ 0.00206 -0.00191 -0.00281 -0.00708 -0.01538 66 3S 0.01078 -0.01892 0.05941 0.01793 -0.01560 67 3PX 0.00809 -0.01695 0.03292 -0.01758 0.00729 68 3PY -0.00349 0.00527 0.00552 -0.00603 -0.01388 69 3PZ 0.00172 -0.00197 -0.00729 -0.01326 -0.01749 70 4XX -0.00180 0.00320 -0.00885 0.00386 -0.00180 71 4YY 0.00034 -0.00083 0.00299 -0.00195 0.00091 72 4ZZ 0.00043 -0.00104 0.00291 -0.00115 0.00070 73 4XY 0.00114 -0.00254 0.00495 -0.00109 0.00112 74 4XZ -0.00059 0.00136 -0.00230 0.00118 0.00043 75 4YZ -0.00009 0.00011 -0.00074 0.00117 -0.00077 76 6 H 1S -0.00921 0.01808 0.03326 0.00112 -0.00768 77 2S -0.01254 0.02561 0.06591 -0.00627 -0.00843 78 7 H 1S 0.00468 -0.00869 -0.01421 0.00964 0.00758 79 2S 0.00189 -0.00505 -0.01458 -0.00755 0.00192 80 8 H 1S 0.00469 -0.00760 -0.01661 -0.00174 -0.00440 81 2S 0.00353 -0.00709 -0.01733 -0.00735 0.01441 82 9 H 1S 0.00879 -0.02117 -0.02099 -0.00693 0.02469 83 2S 0.01267 -0.02719 -0.04149 -0.01655 0.06587 84 10 H 1S -0.05219 0.09947 -0.03697 -0.24903 -0.08726 85 2S -0.00484 0.01830 -0.03682 -0.22962 -0.08235 86 11 H 1S -0.05213 0.09884 0.00345 0.00059 0.26506 87 2S -0.00427 0.01705 0.00064 0.00248 0.24605 88 12 H 1S 0.00809 -0.02021 0.01785 -0.01118 0.02664 89 2S 0.01104 -0.02393 0.03267 -0.02133 0.06677 90 13 H 1S 0.00777 -0.01994 0.01740 -0.03011 -0.00280 91 2S 0.01078 -0.02353 0.02466 -0.07229 -0.00955 92 14 H 1S 0.00461 -0.00811 0.01678 0.00241 0.00646 93 2S 0.00261 -0.00598 0.01383 -0.01721 0.00156 94 15 H 1S 0.00464 -0.00783 0.01522 -0.00659 -0.00509 95 2S 0.00301 -0.00634 0.01349 -0.00984 0.01513 96 16 H 1S -0.00944 0.01881 -0.03292 0.01313 -0.00677 97 2S -0.01140 0.02392 -0.06083 0.01166 -0.00446 98 17 C 1S -0.00323 0.00555 0.00838 0.00877 0.00244 99 2S 0.00562 -0.01320 -0.01878 -0.01962 -0.00278 100 2PX -0.00853 0.01801 0.02031 0.01737 -0.00517 101 2PY -0.00846 0.02076 0.03201 0.02480 0.00202 102 2PZ 0.00186 -0.00249 -0.00008 0.00564 -0.01307 103 3S 0.01129 -0.01749 -0.03549 -0.05168 -0.03581 104 3PX -0.00558 0.00876 0.01230 0.00829 -0.00820 105 3PY -0.00567 0.01133 0.02533 0.02733 0.00922 106 3PZ 0.00132 -0.00068 0.00189 0.01153 -0.01353 107 4XX -0.00150 0.00277 0.00456 0.00344 -0.00081 108 4YY -0.00025 0.00001 0.00110 0.00025 -0.00028 109 4ZZ 0.00052 -0.00148 -0.00305 -0.00177 0.00099 110 4XY -0.00133 0.00276 0.00724 0.00428 -0.00166 111 4XZ 0.00025 -0.00063 -0.00027 -0.00050 -0.00108 112 4YZ 0.00057 -0.00124 -0.00259 -0.00118 0.00009 113 18 H 1S 0.00483 -0.00953 -0.01511 -0.00847 -0.00385 114 2S 0.00366 -0.00872 -0.01730 -0.00726 0.01648 115 19 H 1S -0.00848 0.01739 0.02979 0.01749 -0.00522 116 2S -0.01190 0.02631 0.05284 0.03746 -0.00462 117 20 H 1S 0.00301 -0.00542 -0.00870 -0.01037 0.00443 118 2S 0.00207 -0.00514 -0.01313 -0.00960 0.00594 36 37 38 39 40 36 3S 0.30677 37 3PX 0.01259 0.07801 38 3PY 0.00398 0.00282 0.07741 39 3PZ -0.00143 -0.00181 -0.00090 0.07655 40 4XX -0.00587 0.00190 0.00542 -0.00411 0.00156 41 4YY -0.00124 -0.00252 -0.00829 -0.00445 -0.00043 42 4ZZ -0.00012 -0.00009 -0.00004 0.01068 -0.00066 43 4XY 0.00123 0.00381 -0.00303 -0.00014 -0.00019 44 4XZ 0.00036 -0.00320 -0.00024 0.00020 -0.00010 45 4YZ 0.00226 -0.00034 -0.00422 -0.00127 -0.00021 46 4 C 1S 0.00347 0.00918 -0.00958 0.00561 -0.00346 47 2S 0.00955 -0.02795 0.02659 -0.01566 0.00618 48 2PX 0.08839 -0.07231 0.05935 -0.03269 -0.00432 49 2PY -0.06842 0.07162 -0.04582 0.02709 -0.00717 50 2PZ 0.05126 -0.03774 0.03426 -0.01033 0.00433 51 3S -0.00890 -0.02766 0.03554 -0.02042 0.00721 52 3PX 0.02026 -0.03281 0.02852 -0.01567 -0.00124 53 3PY -0.02305 0.03375 -0.02402 0.01637 -0.00392 54 3PZ 0.01919 -0.01707 0.02070 -0.00426 0.00223 55 4XX 0.00773 0.00104 0.00398 -0.00220 0.00042 56 4YY -0.00101 -0.00023 -0.00455 -0.00039 -0.00046 57 4ZZ -0.00502 0.00168 -0.00186 0.00394 -0.00038 58 4XY -0.00874 0.00348 -0.00026 0.00217 0.00032 59 4XZ 0.00489 -0.00182 0.00217 0.00254 -0.00028 60 4YZ -0.00223 0.00199 -0.00054 -0.00164 0.00003 61 5 C 1S 0.00869 -0.00640 -0.00274 0.00200 -0.00208 62 2S -0.01650 0.00991 0.00360 -0.00215 0.00389 63 2PX -0.05056 0.01933 -0.00793 0.00354 0.01039 64 2PY 0.04634 -0.00346 -0.00097 -0.01343 0.00130 65 2PZ -0.03042 -0.00348 -0.01561 -0.01011 -0.00164 66 3S -0.02045 0.02209 0.01152 -0.00857 0.00525 67 3PX -0.02591 0.01283 -0.00825 0.00373 0.00436 68 3PY 0.02427 0.00083 -0.00080 -0.01104 0.00082 69 3PZ -0.01554 -0.00387 -0.01173 -0.00901 -0.00085 70 4XX 0.00466 -0.00369 0.00206 -0.00098 0.00018 71 4YY -0.00098 0.00159 -0.00058 0.00092 -0.00024 72 4ZZ -0.00288 0.00115 -0.00138 0.00007 -0.00016 73 4XY -0.00435 0.00254 -0.00081 0.00085 0.00031 74 4XZ 0.00259 -0.00114 0.00092 0.00014 -0.00024 75 4YZ -0.00085 -0.00031 0.00062 0.00001 0.00005 76 6 H 1S 0.04996 0.01782 0.00565 -0.00759 -0.00216 77 2S 0.05800 0.03236 0.00178 -0.00797 -0.00238 78 7 H 1S -0.02231 -0.00429 0.00927 0.00850 -0.00034 79 2S -0.01453 -0.00546 0.00137 0.00573 -0.00143 80 8 H 1S -0.03280 -0.01028 -0.01035 -0.00415 -0.00057 81 2S -0.03070 -0.01252 -0.01219 0.00336 -0.00208 82 9 H 1S -0.04601 -0.02564 -0.00862 0.00823 -0.00197 83 2S -0.04961 -0.03021 -0.01259 0.02453 -0.00483 84 10 H 1S 0.09397 -0.01849 -0.10905 -0.03463 -0.00855 85 2S 0.01245 -0.01872 -0.09985 -0.03112 -0.00693 86 11 H 1S 0.09565 0.00067 -0.00233 0.11499 -0.00904 87 2S 0.00914 -0.00261 -0.00291 0.10542 -0.00758 88 12 H 1S -0.03596 0.01473 -0.01443 0.01264 -0.00155 89 2S -0.03648 0.01604 -0.01763 0.02859 -0.00355 90 13 H 1S -0.02520 0.01811 -0.01701 0.00314 -0.00193 91 2S -0.02636 0.01584 -0.03304 0.00032 -0.00353 92 14 H 1S -0.02480 0.00886 0.00313 0.00961 -0.00017 93 2S -0.01928 0.00826 -0.00637 0.00734 -0.00158 94 15 H 1S -0.02910 0.00460 -0.01075 -0.00475 -0.00025 95 2S -0.02503 0.00468 -0.01271 0.00458 -0.00162 96 16 H 1S 0.04897 -0.01551 0.01192 -0.00711 -0.00278 97 2S 0.05019 -0.02751 0.01007 -0.00505 -0.00346 98 17 C 1S 0.01206 0.00594 0.00588 0.00085 -0.00018 99 2S -0.01830 -0.01082 -0.00899 -0.00030 -0.00007 100 2PX 0.05461 0.02457 0.01181 -0.01404 -0.00019 101 2PY 0.02879 0.02564 0.00735 -0.00527 -0.00025 102 2PZ -0.02749 -0.00487 0.01081 -0.01581 -0.00030 103 3S -0.02074 -0.01726 -0.02057 -0.01294 -0.00044 104 3PX 0.02386 0.01219 0.00478 -0.00922 0.00018 105 3PY 0.01373 0.01492 0.00991 0.00061 0.00100 106 3PZ -0.01103 -0.00106 0.00913 -0.01080 0.00039 107 4XX 0.00506 0.00313 0.00132 -0.00060 0.00002 108 4YY -0.00048 0.00003 -0.00022 0.00054 0.00036 109 4ZZ -0.00359 -0.00203 -0.00042 -0.00024 -0.00026 110 4XY 0.00383 0.00340 0.00214 -0.00104 0.00011 111 4XZ -0.00212 -0.00076 -0.00038 -0.00019 -0.00001 112 4YZ -0.00212 -0.00191 -0.00051 0.00014 -0.00007 113 18 H 1S -0.02938 -0.01179 0.00125 -0.00841 -0.00096 114 2S -0.02877 -0.01360 0.00003 0.00065 -0.00194 115 19 H 1S 0.04569 0.02532 0.00783 -0.00794 0.00023 116 2S 0.05492 0.03545 0.01703 -0.00751 0.00059 117 20 H 1S -0.01421 -0.00467 -0.00978 0.00683 0.00020 118 2S -0.01173 -0.00485 -0.00936 0.00699 0.00017 41 42 43 44 45 41 4YY 0.00187 42 4ZZ -0.00072 0.00212 43 4XY 0.00022 -0.00001 0.00077 44 4XZ 0.00013 -0.00003 -0.00021 0.00052 45 4YZ 0.00060 -0.00036 0.00017 -0.00002 0.00041 46 4 C 1S -0.00036 0.00150 0.00439 -0.00247 0.00160 47 2S -0.00044 -0.00372 -0.00824 0.00451 -0.00283 48 2PX 0.00151 -0.00341 -0.00775 0.00468 -0.00329 49 2PY 0.01018 0.00201 0.00111 -0.00455 0.00116 50 2PZ 0.00217 -0.00910 -0.00422 -0.00550 0.00404 51 3S -0.00104 -0.00483 -0.00925 0.00506 -0.00313 52 3PX 0.00051 -0.00180 -0.00351 0.00199 -0.00173 53 3PY 0.00460 0.00174 0.00091 -0.00226 0.00054 54 3PZ 0.00005 -0.00360 -0.00247 -0.00262 0.00138 55 4XX -0.00056 -0.00033 0.00022 -0.00026 0.00002 56 4YY 0.00115 -0.00046 -0.00004 -0.00022 0.00043 57 4ZZ -0.00040 0.00109 0.00014 0.00034 -0.00037 58 4XY -0.00018 0.00019 0.00017 -0.00022 -0.00005 59 4XZ -0.00021 0.00034 -0.00022 0.00014 -0.00012 60 4YZ 0.00045 -0.00040 -0.00003 -0.00017 0.00009 61 5 C 1S 0.00080 0.00040 -0.00045 0.00057 -0.00013 62 2S -0.00188 -0.00103 0.00092 -0.00116 0.00031 63 2PX -0.00451 -0.00264 0.00116 -0.00204 0.00123 64 2PY -0.00116 -0.00080 -0.00063 -0.00022 0.00087 65 2PZ 0.00140 0.00049 -0.00013 -0.00043 -0.00055 66 3S -0.00310 -0.00193 0.00233 -0.00240 0.00015 67 3PX -0.00186 -0.00090 0.00149 -0.00143 0.00085 68 3PY -0.00037 -0.00105 0.00022 -0.00041 0.00060 69 3PZ 0.00166 -0.00053 -0.00016 0.00006 0.00005 70 4XX -0.00010 -0.00021 -0.00037 0.00020 -0.00001 71 4YY 0.00032 -0.00001 0.00008 -0.00011 0.00006 72 4ZZ -0.00006 0.00030 0.00013 0.00004 -0.00013 73 4XY 0.00003 -0.00009 0.00002 -0.00017 0.00002 74 4XZ 0.00014 -0.00006 -0.00007 -0.00009 0.00007 75 4YZ 0.00004 -0.00012 -0.00001 -0.00005 0.00002 76 6 H 1S 0.00020 0.00012 0.00233 -0.00071 0.00023 77 2S 0.00009 0.00016 0.00335 -0.00146 0.00039 78 7 H 1S 0.00086 -0.00013 -0.00051 0.00034 -0.00027 79 2S 0.00233 -0.00054 0.00063 0.00052 0.00019 80 8 H 1S 0.00037 0.00090 -0.00055 0.00028 -0.00076 81 2S -0.00004 0.00303 -0.00020 -0.00053 -0.00098 82 9 H 1S -0.00175 0.00679 0.00022 -0.00574 -0.00227 83 2S -0.00205 0.00974 -0.00081 -0.00385 -0.00227 84 10 H 1S 0.01554 -0.00631 0.00425 0.00120 0.00795 85 2S 0.01606 -0.00670 0.00394 0.00102 0.00707 86 11 H 1S -0.00825 0.01794 0.00014 0.00007 -0.00183 87 2S -0.00812 0.01814 -0.00023 -0.00018 -0.00292 88 12 H 1S -0.00211 0.00656 -0.00031 0.00509 -0.00398 89 2S -0.00332 0.00938 0.00126 0.00334 -0.00353 90 13 H 1S 0.00834 -0.00326 -0.00336 -0.00202 0.00118 91 2S 0.00972 -0.00349 -0.00076 -0.00256 0.00274 92 14 H 1S 0.00096 -0.00013 0.00073 -0.00051 -0.00008 93 2S 0.00304 -0.00065 0.00065 -0.00064 0.00054 94 15 H 1S -0.00003 0.00093 0.00061 -0.00035 -0.00063 95 2S -0.00048 0.00290 0.00060 0.00036 -0.00110 96 16 H 1S 0.00066 0.00020 -0.00098 0.00094 -0.00006 97 2S 0.00117 0.00031 -0.00172 0.00161 0.00000 98 17 C 1S -0.00165 0.00057 -0.00115 -0.00063 -0.00033 99 2S 0.00295 -0.00145 0.00234 0.00134 0.00071 100 2PX -0.00336 0.00138 -0.00346 -0.00112 -0.00076 101 2PY -0.00609 0.00344 -0.00642 -0.00272 -0.00044 102 2PZ -0.00110 0.00090 -0.00156 -0.00044 0.00094 103 3S 0.00633 -0.00464 0.00299 0.00240 0.00222 104 3PX -0.00167 0.00054 -0.00151 -0.00053 -0.00047 105 3PY -0.00474 0.00240 -0.00289 -0.00180 -0.00076 106 3PZ -0.00074 -0.00011 -0.00102 -0.00039 0.00032 107 4XX -0.00029 0.00003 -0.00017 -0.00013 -0.00010 108 4YY 0.00000 -0.00023 0.00014 0.00007 0.00001 109 4ZZ 0.00002 0.00034 -0.00009 -0.00010 0.00002 110 4XY -0.00020 -0.00008 0.00025 -0.00017 -0.00013 111 4XZ 0.00012 -0.00005 0.00013 -0.00003 0.00001 112 4YZ 0.00016 0.00006 0.00014 -0.00007 -0.00003 113 18 H 1S 0.00046 0.00100 -0.00028 -0.00012 0.00073 114 2S -0.00056 0.00322 -0.00075 -0.00090 0.00008 115 19 H 1S -0.00230 0.00034 -0.00160 -0.00086 -0.00066 116 2S -0.00358 0.00046 -0.00155 -0.00154 -0.00109 117 20 H 1S 0.00040 -0.00011 -0.00075 0.00021 0.00049 118 2S 0.00023 0.00009 -0.00185 0.00043 0.00037 46 47 48 49 50 46 4 C 1S 2.05075 47 2S -0.05364 0.30554 48 2PX -0.00194 -0.00076 0.38138 49 2PY -0.00221 -0.00139 -0.00026 0.39563 50 2PZ 0.00153 0.00104 0.00059 0.00739 0.39911 51 3S -0.18175 0.27481 0.03483 0.00133 -0.00374 52 3PX -0.00166 0.00095 0.16324 -0.00275 0.00147 53 3PY -0.00009 0.00170 -0.00918 0.17895 0.00175 54 3PZ -0.00003 -0.00090 0.00792 0.00178 0.17578 55 4XX -0.01476 -0.00686 -0.00330 -0.01312 0.00892 56 4YY -0.01714 -0.00204 0.00351 0.01824 0.01204 57 4ZZ -0.01768 -0.00078 -0.00016 0.00068 -0.02492 58 4XY -0.00022 0.00061 -0.01190 0.00473 0.00018 59 4XZ -0.00004 -0.00001 0.00823 0.00014 0.00073 60 4YZ -0.00078 0.00176 0.00018 0.01157 0.00444 61 5 C 1S 0.01079 -0.01993 0.05704 0.02711 -0.02108 62 2S -0.01983 0.03284 -0.11353 -0.05479 0.04224 63 2PX -0.05678 0.11885 -0.23845 -0.11007 0.08667 64 2PY -0.02282 0.04919 -0.10611 -0.03795 0.03550 65 2PZ 0.01845 -0.03936 0.08449 0.03608 -0.02142 66 3S 0.00368 0.00959 -0.13354 -0.07032 0.05389 67 3PX -0.01348 0.03811 -0.12304 -0.04861 0.04024 68 3PY -0.00546 0.01635 -0.05380 -0.02321 0.02120 69 3PZ 0.00440 -0.01310 0.04242 0.02191 -0.01134 70 4XX -0.00452 0.00791 0.00052 -0.00688 0.00536 71 4YY 0.00089 -0.00271 0.00305 0.00946 0.00097 72 4ZZ 0.00132 -0.00341 0.00373 0.00141 -0.00943 73 4XY -0.00330 0.00607 -0.00715 0.00547 0.00320 74 4XZ 0.00262 -0.00484 0.00555 0.00310 0.00633 75 4YZ 0.00108 -0.00188 0.00301 0.00006 0.00312 76 6 H 1S 0.00347 -0.00705 -0.01479 0.00839 -0.00551 77 2S 0.00625 -0.01215 -0.03440 0.02049 -0.00895 78 7 H 1S -0.00158 0.00252 0.00560 -0.00402 0.00028 79 2S -0.00027 -0.00026 0.00202 0.00397 -0.00044 80 8 H 1S -0.00048 0.00017 0.00379 -0.00288 0.00548 81 2S 0.00168 -0.00383 -0.00365 0.00201 0.00146 82 9 H 1S 0.00505 -0.00879 -0.01642 0.00742 0.00607 83 2S 0.00342 -0.00714 -0.01605 0.00805 -0.01575 84 10 H 1S 0.00815 -0.02001 -0.01521 0.03039 0.00157 85 2S 0.01077 -0.02309 -0.02731 0.07016 0.00682 86 11 H 1S 0.00821 -0.02020 -0.01844 0.01001 -0.02691 87 2S 0.01098 -0.02304 -0.03534 0.02024 -0.06479 88 12 H 1S -0.05233 0.09995 0.00270 0.00808 -0.26613 89 2S -0.00636 0.02121 -0.00025 0.00363 -0.24374 90 13 H 1S -0.05263 0.10040 0.02350 0.24796 0.09722 91 2S -0.00607 0.02130 0.01887 0.22036 0.09318 92 14 H 1S 0.00708 -0.01920 0.02135 0.02850 0.00425 93 2S 0.00883 -0.02067 0.03732 0.06651 0.01057 94 15 H 1S 0.00713 -0.01915 0.01954 0.00628 -0.02918 95 2S 0.00895 -0.02068 0.03306 0.01460 -0.06717 96 16 H 1S 0.00816 -0.01936 0.03335 -0.00422 0.00035 97 2S 0.00933 -0.02029 0.06645 -0.00612 -0.00009 98 17 C 1S -0.00124 0.00225 0.00378 0.00375 0.00175 99 2S 0.00247 -0.00407 -0.00820 -0.00807 -0.00550 100 2PX -0.00587 0.01120 0.01520 0.01870 0.00749 101 2PY 0.00033 -0.00109 0.00358 -0.01517 0.00135 102 2PZ -0.00143 0.00346 0.00548 0.00194 0.00273 103 3S 0.00267 -0.00471 -0.01365 -0.01399 0.00404 104 3PX -0.00270 0.00541 0.00776 0.00516 -0.00392 105 3PY 0.00210 -0.00261 -0.00759 -0.02284 -0.00115 106 3PZ -0.00171 0.00314 0.01014 0.00334 0.00598 107 4XX -0.00033 0.00045 0.00082 0.00109 0.00047 108 4YY 0.00011 -0.00017 -0.00044 -0.00129 -0.00059 109 4ZZ -0.00002 -0.00002 -0.00019 0.00029 -0.00017 110 4XY -0.00002 -0.00016 -0.00113 0.00170 0.00031 111 4XZ 0.00019 -0.00034 -0.00055 -0.00042 -0.00018 112 4YZ -0.00002 0.00005 0.00013 0.00056 0.00048 113 18 H 1S 0.00038 0.00007 -0.00009 -0.00033 -0.00046 114 2S 0.00060 -0.00079 -0.00219 0.00454 -0.00161 115 19 H 1S -0.00196 0.00342 0.00335 0.00803 0.00294 116 2S -0.00210 0.00293 0.00426 0.01572 0.00803 117 20 H 1S 0.00265 -0.00496 -0.00344 -0.01374 -0.00394 118 2S -0.00146 0.00107 0.01343 0.00213 -0.00721 51 52 53 54 55 51 3S 0.26971 52 3PX 0.01648 0.07265 53 3PY -0.00100 -0.00551 0.08278 54 3PZ -0.00052 0.00385 -0.00053 0.07901 55 4XX -0.00632 -0.00134 -0.00595 0.00404 0.00156 56 4YY -0.00062 0.00135 0.00823 0.00500 -0.00045 57 4ZZ 0.00081 -0.00010 0.00051 -0.01089 -0.00064 58 4XY -0.00009 -0.00449 0.00240 -0.00005 -0.00012 59 4XZ 0.00060 0.00314 -0.00001 0.00065 -0.00004 60 4YZ 0.00197 0.00003 0.00502 0.00195 -0.00024 61 5 C 1S 0.00377 0.01347 0.00748 -0.00551 -0.00503 62 2S 0.00457 -0.03606 -0.01870 0.01383 0.00876 63 2PX 0.09564 -0.10036 -0.04260 0.03257 -0.00044 64 2PY 0.03255 -0.05469 -0.02090 0.01545 0.00742 65 2PZ -0.02785 0.04292 0.01579 -0.01325 -0.00579 66 3S -0.01915 -0.04357 -0.02576 0.01889 0.01051 67 3PX 0.02622 -0.05186 -0.01812 0.01454 0.00007 68 3PY 0.00798 -0.02722 -0.01211 0.00891 0.00409 69 3PZ -0.00745 0.02109 0.00942 -0.00715 -0.00317 70 4XX 0.00722 -0.00027 -0.00336 0.00256 0.00038 71 4YY -0.00238 0.00142 0.00440 0.00051 -0.00024 72 4ZZ -0.00280 0.00207 0.00072 -0.00439 -0.00043 73 4XY 0.00549 -0.00288 0.00285 0.00117 -0.00053 74 4XZ -0.00437 0.00231 0.00119 0.00299 0.00031 75 4YZ -0.00138 0.00159 0.00010 0.00141 -0.00006 76 6 H 1S -0.02327 -0.00941 0.00860 -0.00684 0.00110 77 2S -0.02999 -0.01903 0.01518 -0.00866 0.00147 78 7 H 1S 0.00832 0.00544 -0.00089 0.00054 -0.00021 79 2S 0.00181 0.00199 0.00379 -0.00165 -0.00045 80 8 H 1S 0.00371 0.00806 -0.00198 0.00414 0.00008 81 2S -0.00647 0.00306 0.00218 0.00300 -0.00012 82 9 H 1S -0.03041 -0.00532 0.00987 0.00952 -0.00018 83 2S -0.02693 -0.00528 0.01039 -0.00017 -0.00162 84 10 H 1S -0.03689 -0.01535 0.01860 -0.00976 -0.00257 85 2S -0.03388 -0.01572 0.03424 -0.00697 -0.00456 86 11 H 1S -0.03605 -0.01627 0.01430 -0.01092 -0.00113 87 2S -0.03469 -0.01874 0.01692 -0.02548 -0.00318 88 12 H 1S 0.09527 0.00090 0.00596 -0.11747 -0.00902 89 2S 0.01980 -0.00034 0.00436 -0.10668 -0.00717 90 13 H 1S 0.09491 0.00946 0.11203 0.04115 -0.00893 91 2S 0.01939 0.00767 0.09897 0.03851 -0.00701 92 14 H 1S -0.02030 0.01731 0.01693 0.00139 -0.00051 93 2S -0.01713 0.01986 0.03267 0.00441 -0.00314 94 15 H 1S -0.02082 0.01736 0.00489 -0.01695 -0.00140 95 2S -0.01733 0.01899 0.00788 -0.03213 -0.00390 96 16 H 1S -0.02577 0.01307 -0.00500 0.00228 0.00788 97 2S -0.01915 0.02461 -0.00713 0.00299 0.00511 98 17 C 1S 0.00430 -0.00023 0.00250 0.00275 -0.00007 99 2S -0.01020 -0.00119 -0.00460 -0.00638 -0.00019 100 2PX 0.02955 -0.00699 0.01517 0.01232 -0.00053 101 2PY 0.00283 0.00760 -0.00979 0.01113 0.00180 102 2PZ 0.00156 -0.00459 -0.00583 0.00817 0.00001 103 3S -0.00943 -0.00370 -0.00788 -0.00511 -0.00022 104 3PX 0.01421 -0.00269 0.00530 0.00267 -0.00022 105 3PY -0.00144 -0.00032 -0.01168 0.00544 0.00179 106 3PZ 0.00336 0.00107 -0.00215 0.00639 0.00015 107 4XX 0.00107 0.00032 0.00084 0.00049 0.00013 108 4YY 0.00014 0.00014 -0.00091 -0.00064 0.00003 109 4ZZ -0.00086 -0.00045 0.00004 0.00044 -0.00009 110 4XY -0.00001 -0.00117 0.00133 0.00019 0.00020 111 4XZ -0.00115 0.00019 -0.00035 -0.00029 0.00004 112 4YZ -0.00065 -0.00009 0.00049 0.00013 -0.00008 113 18 H 1S -0.00530 -0.00382 -0.00392 0.00350 -0.00033 114 2S -0.00793 -0.00446 0.00041 0.00412 -0.00062 115 19 H 1S 0.01312 -0.00332 0.00848 0.00536 0.00053 116 2S 0.01215 -0.00304 0.01195 0.00793 0.00118 117 20 H 1S -0.01060 0.00910 -0.01051 -0.00361 0.00038 118 2S 0.00072 0.01422 -0.00365 -0.00370 -0.00083 56 57 58 59 60 56 4YY 0.00181 57 4ZZ -0.00069 0.00204 58 4XY 0.00012 0.00002 0.00077 59 4XZ 0.00010 -0.00006 -0.00024 0.00052 60 4YZ 0.00069 -0.00041 0.00013 -0.00001 0.00051 61 5 C 1S 0.00118 0.00153 -0.00336 0.00270 0.00106 62 2S -0.00307 -0.00360 0.00622 -0.00501 -0.00187 63 2PX -0.00352 -0.00346 0.00802 -0.00616 -0.00227 64 2PY -0.00846 -0.00134 -0.00554 -0.00325 0.00005 65 2PZ -0.00065 0.00857 -0.00331 -0.00652 -0.00279 66 3S -0.00419 -0.00473 0.00680 -0.00561 -0.00198 67 3PX -0.00154 -0.00166 0.00406 -0.00312 -0.00110 68 3PY -0.00404 -0.00118 -0.00259 -0.00182 0.00001 69 3PZ 0.00028 0.00390 -0.00174 -0.00319 -0.00102 70 4XX -0.00030 -0.00045 -0.00039 0.00022 0.00000 71 4YY 0.00084 -0.00034 0.00034 0.00036 0.00037 72 4ZZ -0.00034 0.00103 -0.00012 -0.00042 -0.00030 73 4XY 0.00045 -0.00010 0.00055 -0.00017 0.00019 74 4XZ 0.00036 -0.00051 -0.00017 0.00024 0.00017 75 4YZ 0.00037 -0.00030 0.00020 0.00014 0.00004 76 6 H 1S -0.00032 -0.00026 0.00025 -0.00034 0.00032 77 2S -0.00018 -0.00021 0.00086 -0.00085 0.00065 78 7 H 1S -0.00030 0.00014 -0.00002 0.00035 -0.00019 79 2S 0.00046 -0.00001 -0.00022 0.00009 0.00008 80 8 H 1S 0.00012 -0.00040 -0.00022 -0.00020 -0.00002 81 2S 0.00009 0.00025 0.00001 -0.00006 -0.00021 82 9 H 1S 0.00011 0.00081 0.00065 -0.00041 -0.00040 83 2S -0.00055 0.00300 0.00066 0.00022 -0.00113 84 10 H 1S 0.00846 -0.00290 -0.00405 -0.00178 0.00120 85 2S 0.01000 -0.00295 -0.00140 -0.00236 0.00276 86 11 H 1S -0.00246 0.00658 0.00003 0.00506 -0.00404 87 2S -0.00353 0.00924 0.00179 0.00328 -0.00374 88 12 H 1S -0.00819 0.01773 0.00020 -0.00047 -0.00255 89 2S -0.00810 0.01735 0.00013 -0.00043 -0.00356 90 13 H 1S 0.01514 -0.00584 0.00266 0.00077 0.00903 91 2S 0.01524 -0.00641 0.00238 0.00061 0.00794 92 14 H 1S 0.00610 -0.00304 0.00604 0.00221 0.00105 93 2S 0.00824 -0.00305 0.00430 0.00280 0.00246 94 15 H 1S -0.00221 0.00627 0.00008 -0.00592 -0.00284 95 2S -0.00265 0.00869 -0.00101 -0.00409 -0.00275 96 16 H 1S -0.00267 -0.00255 -0.00383 0.00180 0.00068 97 2S -0.00170 -0.00191 -0.00537 0.00306 0.00060 98 17 C 1S -0.00010 -0.00006 -0.00015 0.00011 0.00011 99 2S 0.00028 0.00015 0.00023 -0.00024 -0.00026 100 2PX 0.00029 -0.00021 -0.00111 0.00010 0.00080 101 2PY -0.00218 0.00018 0.00029 0.00027 -0.00056 102 2PZ 0.00006 0.00006 -0.00033 -0.00010 0.00038 103 3S 0.00131 -0.00120 -0.00033 -0.00104 0.00010 104 3PX -0.00026 0.00031 -0.00061 -0.00014 0.00023 105 3PY -0.00244 0.00039 0.00042 0.00009 -0.00085 106 3PZ 0.00022 -0.00038 -0.00023 0.00005 0.00042 107 4XX -0.00007 -0.00006 0.00000 0.00002 0.00005 108 4YY -0.00006 0.00002 0.00003 0.00000 -0.00004 109 4ZZ 0.00004 0.00008 -0.00002 -0.00001 -0.00001 110 4XY -0.00007 -0.00008 0.00002 -0.00005 0.00009 111 4XZ 0.00000 -0.00002 0.00003 -0.00003 0.00000 112 4YZ 0.00010 -0.00001 -0.00002 -0.00001 0.00001 113 18 H 1S 0.00027 0.00029 -0.00017 -0.00014 0.00008 114 2S 0.00017 0.00082 -0.00003 0.00013 -0.00012 115 19 H 1S -0.00037 -0.00029 -0.00029 -0.00001 0.00038 116 2S -0.00049 -0.00070 0.00001 0.00016 0.00070 117 20 H 1S -0.00047 0.00018 0.00065 0.00014 -0.00061 118 2S 0.00041 0.00055 0.00033 0.00051 -0.00018 61 62 63 64 65 61 5 C 1S 2.05069 62 2S -0.05333 0.30025 63 2PX 0.00080 0.00034 0.38913 64 2PY 0.00054 0.00041 -0.00684 0.39726 65 2PZ -0.00034 -0.00043 0.00493 0.00227 0.39855 66 3S -0.17935 0.28017 0.02727 0.00353 -0.00354 67 3PX -0.00066 -0.00158 0.18332 -0.00370 0.00256 68 3PY -0.00014 0.00067 0.00229 0.18551 0.00186 69 3PZ 0.00012 -0.00034 -0.00109 0.00183 0.18659 70 4XX -0.01689 -0.00356 0.00079 0.01411 -0.00972 71 4YY -0.01822 -0.00065 -0.00598 -0.01544 -0.01201 72 4ZZ -0.01837 -0.00036 -0.00102 -0.00138 0.02392 73 4XY 0.00094 -0.00212 0.01508 -0.00950 0.00090 74 4XZ -0.00075 0.00166 -0.01021 0.00093 -0.00386 75 4YZ -0.00035 0.00072 0.00101 -0.01274 -0.00306 76 6 H 1S -0.00157 0.00308 0.00678 0.00172 -0.00101 77 2S -0.00292 0.00626 0.01642 0.00250 -0.00218 78 7 H 1S 0.00031 -0.00109 -0.00193 -0.00063 0.00022 79 2S 0.00102 -0.00224 -0.00400 0.00134 0.00223 80 8 H 1S 0.00008 -0.00038 -0.00049 0.00039 -0.00057 81 2S 0.00042 -0.00072 -0.00052 -0.00018 -0.00334 82 9 H 1S -0.00053 0.00071 0.00499 0.00085 -0.00527 83 2S 0.00130 -0.00303 -0.00086 -0.00203 -0.00139 84 10 H 1S 0.00511 -0.01055 -0.01635 0.00475 0.00657 85 2S 0.00333 -0.00828 -0.01558 -0.01520 0.00336 86 11 H 1S 0.00409 -0.00797 -0.01361 -0.00293 -0.00626 87 2S 0.00215 -0.00553 -0.00966 -0.00736 0.01100 88 12 H 1S 0.00848 -0.01992 -0.01805 -0.00807 0.02658 89 2S 0.01066 -0.02203 -0.03775 -0.01429 0.05607 90 13 H 1S 0.00857 -0.02038 -0.01987 -0.02642 -0.00146 91 2S 0.01068 -0.02234 -0.04069 -0.05278 -0.00605 92 14 H 1S -0.05284 0.10126 -0.03002 -0.24365 -0.09669 93 2S -0.00757 0.02474 -0.02640 -0.21491 -0.08586 94 15 H 1S -0.05279 0.10118 -0.00762 -0.00938 0.26362 95 2S -0.00754 0.02472 -0.00651 -0.00762 0.23282 96 16 H 1S -0.05294 0.10216 -0.19755 0.15323 -0.08722 97 2S -0.00805 0.02549 -0.17679 0.13528 -0.07704 98 17 C 1S 0.00019 -0.00028 -0.00163 -0.00203 -0.00033 99 2S -0.00042 0.00050 0.00323 0.00385 0.00066 100 2PX 0.00148 -0.00219 -0.00838 -0.00688 0.00098 101 2PY -0.00186 0.00449 0.00525 0.00069 -0.00338 102 2PZ 0.00055 0.00000 -0.00205 -0.00198 0.00041 103 3S -0.00079 0.00007 0.00867 0.01505 0.00318 104 3PX 0.00045 -0.00050 -0.00422 -0.00300 0.00388 105 3PY -0.00279 0.00606 0.01240 0.00540 -0.00491 106 3PZ 0.00052 -0.00043 -0.00487 -0.00342 0.00001 107 4XX -0.00008 0.00015 -0.00007 -0.00050 -0.00013 108 4YY -0.00010 0.00018 0.00041 0.00044 0.00006 109 4ZZ 0.00008 -0.00018 -0.00027 -0.00004 -0.00003 110 4XY -0.00026 0.00049 0.00094 -0.00011 -0.00026 111 4XZ -0.00008 0.00010 0.00037 0.00024 -0.00003 112 4YZ 0.00012 -0.00024 -0.00034 -0.00007 0.00001 113 18 H 1S 0.00054 -0.00054 -0.00124 0.00011 0.00045 114 2S 0.00099 -0.00141 -0.00228 -0.00145 -0.00125 115 19 H 1S -0.00043 0.00109 -0.00006 -0.00270 -0.00058 116 2S -0.00089 0.00239 0.00074 -0.00715 -0.00296 117 20 H 1S -0.00079 0.00119 0.00312 0.00292 -0.00053 118 2S 0.00152 -0.00308 -0.01092 -0.00787 0.00318 66 67 68 69 70 66 3S 0.28062 67 3PX 0.01383 0.08813 68 3PY 0.00474 0.00154 0.08759 69 3PZ -0.00362 -0.00082 0.00108 0.08828 70 4XX -0.00261 -0.00015 0.00645 -0.00443 0.00123 71 4YY 0.00006 -0.00266 -0.00731 -0.00551 -0.00021 72 4ZZ 0.00059 -0.00036 -0.00066 0.01113 -0.00059 73 4XY -0.00143 0.00705 -0.00436 0.00039 -0.00037 74 4XZ 0.00121 -0.00471 0.00039 -0.00178 0.00012 75 4YZ 0.00086 0.00050 -0.00586 -0.00148 -0.00034 76 6 H 1S 0.01106 0.00663 0.00333 -0.00178 -0.00068 77 2S 0.01623 0.01201 0.00444 -0.00252 -0.00134 78 7 H 1S 0.00013 -0.00105 -0.00080 -0.00097 0.00020 79 2S -0.00195 -0.00123 0.00063 0.00104 0.00005 80 8 H 1S 0.00190 -0.00001 0.00204 -0.00025 0.00022 81 2S 0.00068 0.00069 0.00140 -0.00213 0.00006 82 9 H 1S 0.00307 0.00549 0.00071 -0.00475 0.00001 83 2S -0.00504 0.00198 -0.00199 -0.00342 -0.00018 84 10 H 1S -0.02373 -0.00373 0.00538 0.01207 -0.00037 85 2S -0.01967 -0.00271 -0.00479 0.01071 -0.00159 86 11 H 1S -0.01991 -0.00427 -0.00775 -0.01031 -0.00047 87 2S -0.01589 -0.00207 -0.01009 -0.00172 -0.00175 88 12 H 1S -0.03757 -0.01423 -0.01006 0.01462 -0.00159 89 2S -0.03366 -0.01873 -0.01163 0.02575 -0.00364 90 13 H 1S -0.03767 -0.01407 -0.01698 0.00506 -0.00074 91 2S -0.03352 -0.01890 -0.02678 0.00227 -0.00266 92 14 H 1S 0.09303 -0.01415 -0.11423 -0.04515 -0.00756 93 2S 0.01873 -0.01176 -0.10082 -0.03909 -0.00634 94 15 H 1S 0.09348 -0.00378 -0.00408 0.12327 -0.00809 95 2S 0.01909 -0.00281 -0.00420 0.10848 -0.00690 96 16 H 1S 0.08573 -0.09445 0.06889 -0.03896 0.00669 97 2S 0.01155 -0.08489 0.06031 -0.03410 0.00707 98 17 C 1S -0.00159 -0.00162 -0.00136 -0.00037 -0.00005 99 2S 0.00304 0.00347 0.00213 0.00064 0.00013 100 2PX -0.01337 -0.00977 -0.00518 0.00292 -0.00032 101 2PY 0.01102 0.00011 -0.00033 -0.00713 0.00001 102 2PZ -0.00925 -0.00652 -0.00118 0.00104 -0.00005 103 3S 0.00257 0.00645 0.00846 0.00381 0.00063 104 3PX -0.00552 -0.00478 -0.00215 0.00305 -0.00027 105 3PY 0.01133 0.00485 0.00234 -0.00598 0.00019 106 3PZ -0.00467 -0.00533 -0.00176 0.00046 0.00000 107 4XX 0.00068 -0.00010 -0.00018 -0.00025 -0.00005 108 4YY 0.00040 0.00033 0.00016 0.00006 0.00002 109 4ZZ -0.00090 -0.00034 -0.00006 0.00003 0.00001 110 4XY 0.00096 0.00045 0.00018 -0.00012 -0.00010 111 4XZ 0.00056 0.00037 0.00025 -0.00009 0.00000 112 4YZ -0.00050 -0.00005 -0.00002 0.00014 0.00002 113 18 H 1S -0.00637 -0.00328 -0.00010 0.00084 0.00005 114 2S -0.00762 -0.00321 -0.00119 -0.00068 -0.00002 115 19 H 1S 0.00086 -0.00178 -0.00174 -0.00033 -0.00036 116 2S 0.00441 -0.00137 -0.00325 -0.00230 -0.00068 117 20 H 1S 0.00925 0.00404 0.00141 -0.00322 0.00025 118 2S -0.00076 -0.00436 -0.00487 -0.00026 -0.00006 71 72 73 74 75 71 4YY 0.00140 72 4ZZ -0.00054 0.00179 73 4XY 0.00028 0.00000 0.00103 74 4XZ 0.00031 -0.00036 -0.00042 0.00050 75 4YZ 0.00059 -0.00022 0.00031 0.00007 0.00048 76 6 H 1S 0.00021 0.00022 0.00051 -0.00032 -0.00011 77 2S 0.00045 0.00034 0.00116 -0.00061 -0.00018 78 7 H 1S -0.00015 -0.00005 -0.00016 0.00002 0.00000 79 2S -0.00002 0.00003 -0.00015 0.00006 -0.00010 80 8 H 1S 0.00001 -0.00021 -0.00011 0.00018 0.00001 81 2S 0.00020 -0.00021 -0.00003 0.00020 -0.00005 82 9 H 1S 0.00024 -0.00030 0.00025 0.00030 -0.00008 83 2S 0.00009 0.00041 0.00004 0.00001 -0.00033 84 10 H 1S 0.00132 -0.00037 -0.00067 0.00038 -0.00022 85 2S 0.00285 -0.00067 0.00067 0.00055 0.00049 86 11 H 1S 0.00011 0.00093 -0.00049 0.00040 -0.00077 87 2S -0.00038 0.00271 -0.00007 -0.00062 -0.00106 88 12 H 1S -0.00212 0.00669 0.00024 -0.00603 -0.00296 89 2S -0.00242 0.00836 -0.00113 -0.00469 -0.00263 90 13 H 1S 0.00656 -0.00291 0.00630 0.00207 0.00109 91 2S 0.00765 -0.00284 0.00469 0.00306 0.00219 92 14 H 1S 0.01351 -0.00487 0.00415 0.00209 0.00880 93 2S 0.01257 -0.00492 0.00481 0.00181 0.00770 94 15 H 1S -0.00747 0.01668 -0.00038 -0.00227 -0.00173 95 2S -0.00702 0.01527 0.00005 -0.00305 -0.00208 96 16 H 1S -0.00052 -0.00521 -0.01244 0.00705 -0.00426 97 2S -0.00082 -0.00503 -0.01095 0.00609 -0.00381 98 17 C 1S 0.00015 -0.00002 0.00013 0.00009 0.00009 99 2S -0.00034 0.00003 -0.00026 -0.00025 -0.00016 100 2PX 0.00068 -0.00006 0.00052 0.00041 0.00031 101 2PY -0.00030 0.00013 0.00002 -0.00004 0.00003 102 2PZ 0.00029 0.00006 0.00004 0.00019 0.00010 103 3S -0.00083 -0.00021 -0.00050 -0.00030 -0.00037 104 3PX 0.00010 0.00033 0.00014 0.00001 0.00006 105 3PY -0.00068 0.00003 -0.00004 -0.00027 -0.00012 106 3PZ 0.00034 -0.00009 0.00000 0.00028 0.00019 107 4XX 0.00005 0.00000 0.00006 0.00001 0.00002 108 4YY -0.00006 0.00001 -0.00003 -0.00003 -0.00001 109 4ZZ 0.00002 0.00000 -0.00001 0.00002 -0.00001 110 4XY 0.00005 0.00000 0.00010 -0.00002 0.00001 111 4XZ -0.00001 0.00000 -0.00001 -0.00001 -0.00001 112 4YZ 0.00002 -0.00002 -0.00001 0.00002 0.00000 113 18 H 1S 0.00010 0.00005 -0.00011 0.00009 -0.00002 114 2S 0.00025 0.00003 -0.00001 0.00018 -0.00004 115 19 H 1S 0.00028 0.00000 0.00044 0.00005 0.00015 116 2S 0.00070 -0.00014 0.00082 0.00016 0.00035 117 20 H 1S -0.00045 0.00007 -0.00036 -0.00020 -0.00013 118 2S 0.00022 0.00028 -0.00029 0.00007 0.00013 76 77 78 79 80 76 6 H 1S 0.21219 77 2S 0.16809 0.14963 78 7 H 1S -0.02249 -0.04214 0.21231 79 2S -0.04203 -0.04245 0.16756 0.14823 80 8 H 1S -0.02232 -0.04319 -0.02234 -0.04277 0.21162 81 2S -0.04365 -0.04556 -0.04332 -0.04494 0.16802 82 9 H 1S -0.01417 -0.01407 -0.01410 -0.01419 0.02800 83 2S -0.01497 -0.01437 -0.01427 -0.01392 0.04694 84 10 H 1S 0.00617 0.01053 -0.00426 0.01093 -0.00114 85 2S -0.00109 0.00093 0.01126 0.02521 -0.00200 86 11 H 1S 0.00264 0.00508 -0.00004 -0.00250 -0.00181 87 2S -0.00612 -0.00564 -0.00041 -0.00436 0.01214 88 12 H 1S -0.00053 -0.00024 0.00133 0.00046 -0.00336 89 2S -0.00083 0.00019 0.00040 -0.00089 -0.00053 90 13 H 1S -0.00016 0.00307 -0.00233 0.00198 0.00027 91 2S 0.00174 0.00482 -0.00552 0.00049 0.00041 92 14 H 1S 0.00062 0.00168 -0.00015 -0.00136 -0.00008 93 2S 0.00130 0.00269 -0.00173 -0.00048 0.00097 94 15 H 1S 0.00112 0.00171 -0.00015 0.00069 -0.00094 95 2S 0.00100 0.00118 0.00082 0.00138 -0.00232 96 16 H 1S -0.00340 -0.00823 0.00085 0.00134 0.00101 97 2S -0.00752 -0.01460 0.00155 0.00208 0.00131 98 17 C 1S 0.00445 0.00195 -0.00926 -0.01312 0.00471 99 2S -0.00922 -0.00538 0.01870 0.02804 -0.00912 100 2PX -0.00952 0.00725 0.00099 0.00887 0.00110 101 2PY 0.01336 0.01372 -0.03248 -0.06335 0.01660 102 2PZ 0.00716 0.00267 -0.00765 -0.00825 -0.00354 103 3S -0.01890 -0.01276 0.05080 0.06229 -0.02811 104 3PX -0.00921 -0.00047 -0.00453 -0.00024 0.00739 105 3PY 0.00376 0.00426 -0.02214 -0.03770 0.01002 106 3PZ 0.00793 0.00508 -0.00872 -0.00921 -0.00637 107 4XX 0.00118 0.00210 -0.00017 -0.00074 0.00034 108 4YY -0.00046 -0.00128 -0.00204 -0.00241 -0.00064 109 4ZZ -0.00036 -0.00053 0.00028 0.00049 0.00091 110 4XY -0.00054 0.00109 0.00261 0.00382 -0.00057 111 4XZ 0.00029 -0.00016 -0.00017 -0.00035 0.00091 112 4YZ -0.00024 -0.00048 0.00070 0.00146 -0.00042 113 18 H 1S -0.00067 -0.00203 0.00315 0.00662 -0.00134 114 2S -0.00133 -0.00356 -0.00478 -0.00335 0.01391 115 19 H 1S -0.00386 0.01031 0.00569 0.00830 -0.00099 116 2S 0.01079 0.02300 -0.00115 -0.00133 -0.00186 117 20 H 1S 0.00516 -0.00182 -0.01310 -0.02765 0.00360 118 2S 0.00661 -0.00289 -0.02727 -0.04189 0.00718 81 82 83 84 85 81 2S 0.15188 82 9 H 1S 0.05793 0.21778 83 2S 0.07606 0.18566 0.18222 84 10 H 1S -0.00167 -0.01234 -0.01537 0.21553 85 2S -0.00355 -0.01298 -0.01553 0.17904 0.17126 86 11 H 1S 0.01400 0.02657 0.05307 -0.02380 -0.05012 87 2S 0.03004 0.05658 0.08412 -0.05072 -0.05741 88 12 H 1S -0.00056 -0.00236 0.01547 -0.01435 -0.01770 89 2S 0.00610 0.01493 0.03350 -0.01938 -0.02314 90 13 H 1S -0.00012 0.00032 -0.00422 0.02819 0.05251 91 2S 0.00059 0.00095 -0.00444 0.05338 0.07552 92 14 H 1S 0.00095 0.00124 0.00027 -0.00228 0.01370 93 2S 0.00218 0.00171 0.00050 0.01445 0.02992 94 15 H 1S -0.00237 -0.00333 -0.00017 -0.00100 -0.00234 95 2S -0.00197 -0.00080 0.00606 -0.00287 -0.00561 96 16 H 1S 0.00082 -0.00070 -0.00130 0.00427 -0.00388 97 2S 0.00100 -0.00025 0.00042 0.00928 0.00017 98 17 C 1S 0.00367 0.00946 0.01282 -0.00804 -0.01166 99 2S -0.00806 -0.02122 -0.02565 0.01638 0.02535 100 2PX 0.00754 0.00674 0.01332 -0.01316 -0.02847 101 2PY 0.01685 0.01962 0.04221 -0.03147 -0.05986 102 2PZ 0.01471 0.02535 0.05831 -0.00566 -0.00427 103 3S -0.02821 -0.05214 -0.05420 0.04647 0.05879 104 3PX 0.01003 0.00692 0.00917 -0.00594 -0.01415 105 3PY 0.01095 0.02123 0.02754 -0.02885 -0.04403 106 3PZ 0.00212 0.01219 0.02486 -0.00681 -0.00612 107 4XX -0.00014 -0.00182 -0.00174 -0.00191 -0.00329 108 4YY -0.00213 -0.00238 -0.00485 -0.00006 0.00010 109 4ZZ 0.00306 0.00736 0.00925 0.00040 0.00068 110 4XY -0.00001 0.00036 -0.00060 -0.00170 -0.00177 111 4XZ 0.00096 0.00191 0.00156 0.00054 0.00101 112 4YZ 0.00050 0.00577 0.00423 0.00090 0.00167 113 18 H 1S 0.01421 0.02786 0.04786 0.00352 0.00787 114 2S 0.03105 0.05796 0.07698 -0.00278 -0.00079 115 19 H 1S -0.00140 -0.01309 -0.01415 -0.01108 -0.02304 116 2S -0.00322 -0.01299 -0.01360 -0.02294 -0.03590 117 20 H 1S -0.00455 -0.01460 -0.01506 0.00189 -0.00115 118 2S -0.00271 -0.01488 -0.01401 0.00078 -0.00320 86 87 88 89 90 86 11 H 1S 0.21473 87 2S 0.17911 0.17421 88 12 H 1S 0.02792 0.05292 0.21495 89 2S 0.05403 0.07850 0.17702 0.16610 90 13 H 1S -0.01641 -0.02090 -0.02424 -0.05065 0.21569 91 2S -0.02157 -0.02575 -0.05100 -0.05865 0.17428 92 14 H 1S -0.00045 -0.00195 -0.01528 -0.01746 0.02902 93 2S -0.00329 -0.00632 -0.01843 -0.02111 0.05393 94 15 H 1S -0.00190 0.01272 0.02912 0.04749 -0.01513 95 2S 0.01441 0.02882 0.05371 0.06934 -0.01823 96 16 H 1S 0.00311 -0.00507 -0.01381 -0.01287 -0.01410 97 2S 0.00620 -0.00313 -0.01230 -0.01103 -0.01222 98 17 C 1S 0.00522 0.00448 0.00031 0.00057 0.00241 99 2S -0.00949 -0.00884 0.00107 -0.00003 -0.00548 100 2PX 0.00733 0.00574 0.00003 -0.00266 0.01101 101 2PY 0.01735 0.02163 -0.00049 0.00739 -0.00973 102 2PZ -0.00338 0.01727 0.00037 0.00332 0.00258 103 3S -0.03627 -0.03795 -0.00816 -0.01325 -0.00499 104 3PX 0.00051 0.00140 0.00480 0.00315 0.00129 105 3PY 0.01489 0.01757 0.00035 0.00624 -0.01748 106 3PZ -0.00672 0.00273 -0.00277 -0.00212 0.00467 107 4XX 0.00050 -0.00056 -0.00024 -0.00041 0.00065 108 4YY -0.00084 -0.00178 0.00020 -0.00010 -0.00083 109 4ZZ 0.00109 0.00335 0.00037 0.00106 0.00011 110 4XY -0.00016 -0.00085 -0.00040 -0.00063 0.00036 111 4XZ -0.00086 -0.00036 -0.00008 0.00005 -0.00024 112 4YZ -0.00011 0.00066 -0.00020 -0.00001 0.00050 113 18 H 1S -0.00103 0.01585 0.00128 0.00455 0.00008 114 2S 0.01565 0.03420 0.00354 0.01011 0.00138 115 19 H 1S 0.00377 -0.00327 -0.00113 -0.00289 0.00302 116 2S 0.00708 -0.00246 -0.00468 -0.00604 0.00762 117 20 H 1S -0.00019 -0.00192 0.00033 0.00286 -0.00658 118 2S 0.00124 -0.00031 0.00565 0.00599 0.00542 91 92 93 94 95 91 2S 0.16067 92 14 H 1S 0.04586 0.21182 93 2S 0.06757 0.16719 0.14812 94 15 H 1S -0.01745 -0.02247 -0.04376 0.21177 95 2S -0.02097 -0.04386 -0.04724 0.16713 0.14795 96 16 H 1S -0.01248 -0.02224 -0.04297 -0.02214 -0.04283 97 2S -0.00986 -0.04250 -0.04443 -0.04261 -0.04450 98 17 C 1S -0.00188 0.00152 0.00130 -0.00033 -0.00006 99 2S 0.00245 -0.00302 -0.00282 0.00077 0.00059 100 2PX -0.01069 0.00541 0.00734 -0.00068 -0.00155 101 2PY -0.01108 0.00008 -0.00780 -0.00030 0.00075 102 2PZ 0.00672 0.00151 0.00184 -0.00004 -0.00068 103 3S 0.00685 -0.01058 -0.00740 0.00080 -0.00159 104 3PX -0.00856 0.00137 0.00182 0.00259 0.00209 105 3PY -0.01802 -0.00280 -0.00900 -0.00083 -0.00024 106 3PZ 0.00565 0.00268 0.00274 -0.00058 -0.00149 107 4XX -0.00045 0.00047 0.00028 -0.00002 -0.00010 108 4YY -0.00040 -0.00038 -0.00053 0.00012 0.00008 109 4ZZ 0.00046 0.00001 0.00016 -0.00007 0.00008 110 4XY -0.00077 0.00040 0.00046 0.00000 -0.00024 111 4XZ 0.00044 -0.00015 -0.00017 0.00002 -0.00001 112 4YZ 0.00055 0.00004 0.00033 -0.00012 -0.00010 113 18 H 1S 0.00559 -0.00019 0.00055 0.00001 0.00009 114 2S 0.00441 0.00105 0.00186 -0.00106 0.00052 115 19 H 1S -0.00926 0.00291 0.00219 -0.00010 -0.00092 116 2S -0.00663 0.00716 0.00576 -0.00127 -0.00255 117 20 H 1S 0.00407 -0.00280 -0.00642 0.00046 0.00149 118 2S 0.01169 0.00319 0.00094 0.00186 0.00349 96 97 98 99 100 96 16 H 1S 0.21207 97 2S 0.16755 0.14685 98 17 C 1S -0.00019 -0.00053 2.05113 99 2S 0.00032 0.00113 -0.05356 0.29993 100 2PX -0.00081 -0.00228 0.00005 -0.00021 0.39955 101 2PY -0.00015 -0.00383 0.00013 -0.00206 -0.00441 102 2PZ 0.00008 -0.00065 -0.00009 -0.00148 -0.00199 103 3S 0.00178 0.00347 -0.18291 0.28701 -0.01173 104 3PX -0.00077 -0.00168 0.00046 -0.00036 0.18619 105 3PY -0.00080 -0.00351 0.00142 -0.00081 -0.00262 106 3PZ 0.00108 0.00064 0.00063 -0.00176 0.00208 107 4XX -0.00021 -0.00057 -0.01844 -0.00014 0.01186 108 4YY 0.00007 0.00017 -0.01676 -0.00374 -0.01088 109 4ZZ 0.00009 0.00019 -0.01820 -0.00074 0.00110 110 4XY -0.00055 -0.00110 0.00061 -0.00134 0.01575 111 4XZ -0.00003 -0.00004 0.00028 -0.00061 -0.01200 112 4YZ 0.00011 0.00031 0.00094 -0.00208 -0.00005 113 18 H 1S 0.00054 0.00076 -0.05263 0.10027 0.00612 114 2S 0.00033 0.00079 -0.00651 0.02263 0.00559 115 19 H 1S -0.00173 -0.00421 -0.05283 0.10171 0.23911 116 2S -0.00349 -0.00750 -0.00723 0.02425 0.21227 117 20 H 1S 0.00102 0.00147 -0.05313 0.10175 -0.17687 118 2S 0.00143 0.00315 -0.00687 0.02359 -0.15150 101 102 103 104 105 101 2PY 0.39099 102 2PZ -0.00583 0.39564 103 3S -0.03789 -0.00499 0.30384 104 3PX -0.00068 -0.00104 -0.00721 0.08756 105 3PY 0.18874 -0.00346 -0.02348 0.00016 0.09467 106 3PZ 0.00236 0.18512 -0.00517 0.00088 0.00119 107 4XX 0.01122 -0.01149 -0.00007 0.00552 0.00530 108 4YY -0.00372 -0.01011 -0.00241 -0.00495 -0.00128 109 4ZZ -0.00098 0.02417 -0.00006 0.00054 -0.00049 110 4XY -0.01177 -0.00012 -0.00081 0.00735 -0.00546 111 4XZ -0.00005 0.00204 -0.00041 -0.00552 0.00004 112 4YZ -0.01036 0.00169 -0.00174 0.00000 -0.00476 113 18 H 1S -0.00585 0.26279 0.09438 0.00282 -0.00302 114 2S -0.00239 0.23377 0.01323 0.00311 -0.00016 115 19 H 1S 0.06656 -0.09069 0.08762 0.11148 0.03206 116 2S 0.06263 -0.07958 0.01082 0.09872 0.03055 117 20 H 1S 0.18085 -0.07915 0.08895 -0.08193 0.08724 118 2S 0.15928 -0.06974 0.01111 -0.06991 0.07627 106 107 108 109 110 106 3PZ 0.08767 107 4XX -0.00511 0.00126 108 4YY -0.00457 -0.00003 0.00109 109 4ZZ 0.01113 -0.00058 -0.00063 0.00187 110 4XY -0.00010 0.00026 -0.00038 0.00004 0.00127 111 4XZ 0.00085 -0.00042 0.00024 0.00014 -0.00043 112 4YZ 0.00069 -0.00041 0.00004 0.00029 0.00030 113 18 H 1S 0.12212 -0.00737 -0.00833 0.01684 -0.00026 114 2S 0.10810 -0.00697 -0.00735 0.01583 -0.00002 115 19 H 1S -0.03995 0.01228 -0.00600 -0.00515 0.00758 116 2S -0.03410 0.01121 -0.00482 -0.00499 0.00764 117 20 H 1S -0.03591 0.00223 0.00459 -0.00588 -0.01331 118 2S -0.03057 0.00164 0.00517 -0.00558 -0.01199 111 112 113 114 115 111 4XZ 0.00040 112 4YZ 0.00007 0.00048 113 18 H 1S 0.00110 0.00097 0.21149 114 2S 0.00136 0.00202 0.16818 0.15227 115 19 H 1S -0.00786 -0.00321 -0.02210 -0.04348 0.21214 116 2S -0.00684 -0.00270 -0.04283 -0.04530 0.16795 117 20 H 1S 0.00448 -0.00595 -0.02254 -0.04337 -0.02243 118 2S 0.00380 -0.00491 -0.04344 -0.04505 -0.04131 116 117 118 116 2S 0.14903 117 20 H 1S -0.04236 0.21271 118 2S -0.04243 0.16495 0.14436 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05123 2 2S -0.01177 0.30062 3 2PX 0.00000 0.00000 0.39384 4 2PY 0.00000 0.00000 0.00000 0.39412 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39770 6 3S -0.03383 0.23404 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10625 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10622 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10588 10 4XX -0.00138 -0.00160 0.00000 0.00000 0.00000 11 4YY -0.00139 -0.00144 0.00000 0.00000 0.00000 12 4ZZ -0.00145 -0.00023 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 -0.00015 -0.00059 -0.00052 -0.00006 17 2S -0.00015 0.00399 0.01244 0.01106 0.00142 18 2PX -0.00062 0.01215 0.01428 0.02334 0.00303 19 2PY -0.00055 0.01105 0.02330 0.01039 0.00268 20 2PZ -0.00008 0.00169 0.00322 0.00286 -0.00050 21 3S 0.00004 0.00195 0.01184 0.01057 0.00067 22 3PX -0.00083 0.00981 0.00118 0.01272 0.00256 23 3PY -0.00067 0.00843 0.01133 -0.00011 0.00199 24 3PZ -0.00016 0.00148 0.00152 0.00131 -0.00063 25 4XX -0.00002 0.00051 -0.00070 0.00106 0.00019 26 4YY -0.00002 0.00035 0.00088 -0.00062 0.00016 27 4ZZ 0.00000 -0.00027 -0.00029 -0.00027 0.00003 28 4XY -0.00008 0.00144 0.00095 0.00068 0.00028 29 4XZ -0.00001 0.00016 0.00015 0.00023 0.00030 30 4YZ -0.00001 0.00014 0.00023 0.00011 0.00028 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00003 -0.00016 0.00000 0.00000 33 2PX 0.00000 -0.00016 -0.00051 -0.00006 0.00000 34 2PY 0.00000 -0.00001 -0.00002 -0.00001 0.00000 35 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00002 36 3S 0.00005 -0.00099 -0.00349 0.00023 -0.00010 37 3PX 0.00010 -0.00121 -0.00253 -0.00031 -0.00004 38 3PY 0.00001 -0.00015 0.00002 -0.00016 0.00004 39 3PZ 0.00000 -0.00001 -0.00010 0.00001 -0.00027 40 4XX 0.00000 0.00002 0.00009 0.00001 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 0.00003 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 0.00000 0.00002 0.00007 0.00001 0.00000 52 3PX 0.00000 0.00004 0.00008 0.00000 0.00000 53 3PY 0.00000 0.00001 0.00004 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 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 H 1S -0.00168 0.02743 0.07629 0.00777 0.01243 77 2S -0.00065 0.01124 0.04989 0.00474 0.00797 78 7 H 1S -0.00168 0.02743 0.00479 0.07804 0.01365 79 2S -0.00065 0.01137 0.00287 0.05071 0.00871 80 8 H 1S -0.00166 0.02701 0.00051 0.00065 0.09469 81 2S -0.00059 0.01075 0.00036 0.00047 0.06124 82 9 H 1S 0.00000 -0.00015 -0.00014 -0.00013 -0.00025 83 2S 0.00017 -0.00271 -0.00207 -0.00194 -0.00392 84 10 H 1S 0.00000 -0.00001 -0.00003 0.00000 0.00000 85 2S 0.00001 -0.00031 -0.00059 0.00014 -0.00001 86 11 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 87 2S 0.00000 -0.00014 -0.00018 -0.00008 0.00012 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2S 0.00000 -0.00004 -0.00001 -0.00016 0.00000 100 2PX 0.00000 -0.00002 0.00000 -0.00004 0.00000 101 2PY 0.00000 -0.00016 -0.00009 -0.00047 0.00000 102 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00002 103 3S 0.00006 -0.00101 0.00004 -0.00370 -0.00010 104 3PX 0.00002 -0.00025 -0.00012 -0.00005 0.00005 105 3PY 0.00013 -0.00180 -0.00084 -0.00376 -0.00004 106 3PZ 0.00000 -0.00001 0.00001 -0.00017 -0.00038 107 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 108 4YY 0.00000 0.00001 0.00002 0.00008 0.00000 109 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XY 0.00000 0.00001 0.00000 0.00004 0.00000 111 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 18 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 114 2S 0.00001 -0.00019 -0.00012 -0.00031 0.00017 115 19 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 116 2S 0.00001 -0.00019 0.00007 -0.00042 0.00000 117 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00011 0.00007 0.00032 0.00000 6 7 8 9 10 6 3S 0.30443 7 3PX 0.00000 0.09008 8 3PY 0.00000 0.00000 0.08997 9 3PZ 0.00000 0.00000 0.00000 0.08800 10 4XX -0.00102 0.00000 0.00000 0.00000 0.00152 11 4YY -0.00081 0.00000 0.00000 0.00000 -0.00016 12 4ZZ 0.00019 0.00000 0.00000 0.00000 -0.00018 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 0.00023 -0.00073 -0.00064 -0.00009 -0.00002 17 2S 0.00235 0.01012 0.00890 0.00126 0.00045 18 2PX 0.01930 0.00160 0.01552 0.00224 -0.00071 19 2PY 0.01664 0.01497 -0.00016 0.00201 0.00104 20 2PZ 0.00335 0.00216 0.00197 -0.00041 0.00019 21 3S -0.00910 0.00786 0.00698 0.00030 0.00076 22 3PX 0.01637 -0.00480 0.01079 0.00232 -0.00057 23 3PY 0.01280 0.00914 -0.00456 0.00177 0.00088 24 3PZ 0.00314 0.00131 0.00111 -0.00061 0.00015 25 4XX 0.00124 -0.00069 0.00110 0.00015 0.00006 26 4YY 0.00098 0.00103 -0.00066 0.00012 -0.00011 27 4ZZ -0.00145 -0.00063 -0.00061 -0.00015 -0.00002 28 4XY 0.00099 0.00006 0.00001 0.00010 -0.00002 29 4XZ 0.00010 0.00001 0.00007 0.00025 -0.00002 30 4YZ 0.00009 0.00007 0.00000 0.00022 0.00000 31 3 C 1S 0.00006 0.00014 0.00000 0.00000 0.00000 32 2S -0.00103 -0.00217 -0.00004 0.00000 0.00002 33 2PX -0.00333 -0.00372 -0.00081 0.00005 0.00012 34 2PY -0.00036 0.00014 -0.00017 0.00002 0.00000 35 2PZ 0.00004 -0.00010 0.00002 -0.00051 0.00000 36 3S -0.00434 -0.00885 0.00061 -0.00021 0.00041 37 3PX -0.00607 -0.00439 -0.00107 0.00002 0.00076 38 3PY -0.00081 0.00040 -0.00055 0.00008 -0.00002 39 3PZ 0.00006 -0.00024 0.00005 -0.00134 0.00002 40 4XX 0.00024 0.00048 0.00008 0.00000 0.00000 41 4YY -0.00003 -0.00007 0.00000 0.00001 0.00000 42 4ZZ -0.00006 -0.00005 -0.00003 0.00000 0.00000 43 4XY 0.00006 0.00011 -0.00003 0.00000 0.00000 44 4XZ -0.00001 -0.00001 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 0.00001 0.00003 0.00001 0.00000 0.00000 48 2PX 0.00007 0.00009 0.00005 0.00000 0.00000 49 2PY 0.00001 0.00001 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00040 0.00077 0.00012 0.00000 0.00000 52 3PX 0.00084 0.00061 0.00021 0.00000 -0.00001 53 3PY 0.00021 0.00023 0.00001 0.00001 0.00000 54 3PZ 0.00001 0.00003 0.00000 0.00002 0.00000 55 4XX 0.00000 -0.00001 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 -0.00003 0.00000 0.00000 0.00000 67 3PX -0.00003 -0.00006 -0.00001 0.00000 0.00000 68 3PY 0.00000 0.00001 0.00000 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 H 1S 0.03240 0.05062 0.00478 0.00782 0.00471 77 2S 0.00565 0.05177 0.00437 0.00759 0.00497 78 7 H 1S 0.03270 0.00290 0.05176 0.00870 -0.00095 79 2S 0.00715 0.00266 0.05253 0.00841 -0.00232 80 8 H 1S 0.03508 0.00034 0.00039 0.06220 -0.00090 81 2S 0.00958 0.00041 0.00049 0.06216 -0.00240 82 9 H 1S -0.00362 -0.00158 -0.00151 -0.00126 -0.00001 83 2S -0.01292 -0.00452 -0.00445 -0.00585 -0.00025 84 10 H 1S -0.00046 -0.00050 -0.00006 -0.00005 0.00000 85 2S -0.00206 -0.00097 0.00018 -0.00015 -0.00006 86 11 H 1S -0.00034 -0.00008 -0.00010 -0.00026 0.00000 87 2S -0.00198 0.00003 -0.00047 -0.00042 -0.00006 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S -0.00001 0.00005 -0.00001 0.00004 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S -0.00003 0.00001 0.00003 0.00000 0.00000 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 17 C 1S 0.00006 0.00000 0.00014 0.00000 0.00000 99 2S -0.00102 -0.00007 -0.00182 -0.00001 0.00000 100 2PX -0.00059 -0.00008 -0.00019 0.00003 0.00000 101 2PY -0.00312 -0.00101 -0.00342 0.00007 -0.00001 102 2PZ 0.00006 0.00003 -0.00010 -0.00043 0.00000 103 3S -0.00419 0.00015 -0.00877 -0.00017 -0.00009 104 3PX -0.00149 -0.00041 -0.00005 0.00010 -0.00001 105 3PY -0.00749 -0.00195 -0.00605 0.00007 -0.00021 106 3PZ 0.00010 0.00005 -0.00035 -0.00151 -0.00001 107 4XX 0.00000 0.00000 -0.00005 0.00000 0.00000 108 4YY 0.00027 0.00013 0.00047 0.00000 0.00000 109 4ZZ -0.00009 -0.00004 -0.00008 0.00000 0.00000 110 4XY 0.00010 -0.00003 0.00016 0.00000 0.00000 111 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4YZ -0.00001 0.00000 -0.00001 0.00001 0.00000 113 18 H 1S -0.00039 -0.00013 -0.00014 -0.00019 0.00000 114 2S -0.00253 -0.00065 -0.00067 -0.00002 -0.00001 115 19 H 1S -0.00035 -0.00002 -0.00054 -0.00003 0.00000 116 2S -0.00166 0.00011 -0.00133 -0.00009 0.00003 117 20 H 1S 0.00009 0.00005 0.00012 0.00000 0.00000 118 2S 0.00165 0.00061 0.00211 0.00001 0.00000 11 12 13 14 15 11 4YY 0.00152 12 4ZZ -0.00017 0.00172 13 4XY 0.00000 0.00000 0.00071 14 4XZ 0.00000 0.00000 0.00000 0.00053 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00057 16 2 C 1S -0.00001 0.00000 -0.00007 -0.00001 -0.00001 17 2S 0.00032 -0.00023 0.00126 0.00015 0.00013 18 2PX 0.00086 -0.00029 0.00078 0.00012 0.00023 19 2PY -0.00066 -0.00026 0.00054 0.00023 0.00009 20 2PZ 0.00016 0.00004 0.00023 0.00031 0.00028 21 3S 0.00029 -0.00046 0.00063 0.00009 0.00007 22 3PX 0.00077 -0.00066 0.00004 0.00000 0.00005 23 3PY -0.00061 -0.00054 0.00001 0.00004 0.00000 24 3PZ 0.00011 -0.00019 0.00005 0.00022 0.00019 25 4XX -0.00010 -0.00002 -0.00004 -0.00002 0.00000 26 4YY 0.00005 -0.00002 -0.00002 -0.00001 -0.00002 27 4ZZ -0.00002 0.00003 -0.00001 -0.00001 -0.00001 28 4XY -0.00001 -0.00001 0.00003 0.00001 0.00001 29 4XZ -0.00001 0.00000 0.00001 -0.00001 -0.00001 30 4YZ -0.00002 0.00000 0.00001 -0.00001 -0.00001 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00007 -0.00009 -0.00002 0.00001 0.00000 37 3PX -0.00019 -0.00014 0.00000 0.00001 0.00000 38 3PY 0.00000 0.00002 0.00000 0.00000 0.00000 39 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 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 0.00000 0.00000 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 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 H 1S -0.00092 -0.00074 0.00098 0.00162 0.00011 77 2S -0.00214 -0.00166 0.00019 0.00035 0.00002 78 7 H 1S 0.00496 -0.00071 0.00059 0.00006 0.00181 79 2S 0.00511 -0.00156 0.00011 0.00001 0.00039 80 8 H 1S -0.00089 0.00728 0.00000 0.00014 0.00017 81 2S -0.00235 0.00649 0.00000 0.00004 0.00005 82 9 H 1S -0.00001 0.00005 0.00000 0.00005 0.00004 83 2S -0.00022 0.00079 -0.00003 0.00017 0.00016 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00004 -0.00001 0.00001 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00001 0.00005 0.00000 -0.00001 0.00000 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2S 0.00002 0.00000 0.00000 0.00000 0.00000 100 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PY 0.00012 0.00000 0.00001 0.00000 0.00000 102 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 3S 0.00044 -0.00008 -0.00002 0.00000 0.00001 104 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 105 3PY 0.00082 -0.00012 0.00001 0.00000 0.00002 106 3PZ 0.00002 0.00000 0.00000 0.00000 0.00000 107 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 108 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S -0.00005 0.00005 -0.00001 -0.00001 -0.00001 115 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S -0.00004 -0.00001 0.00001 0.00000 0.00000 117 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S -0.00002 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05088 17 2S -0.01181 0.31073 18 2PX 0.00000 0.00000 0.38457 19 2PY 0.00000 0.00000 0.00000 0.38038 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.40020 21 3S -0.03421 0.22214 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.09015 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.08393 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.09159 25 4XX -0.00114 -0.00466 0.00000 0.00000 0.00000 26 4YY -0.00112 -0.00474 0.00000 0.00000 0.00000 27 4ZZ -0.00134 -0.00093 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 -0.00014 -0.00094 -0.00010 -0.00014 32 2S -0.00015 0.00376 0.01954 0.00213 0.00288 33 2PX -0.00092 0.01882 0.04719 0.00743 0.00938 34 2PY -0.00012 0.00253 0.00848 -0.00068 0.00115 35 2PZ -0.00013 0.00273 0.00918 0.00098 -0.00083 36 3S 0.00028 0.00214 0.02365 0.00279 0.00486 37 3PX -0.00098 0.01448 0.01626 0.00552 0.00709 38 3PY -0.00018 0.00234 0.00482 -0.00154 0.00087 39 3PZ -0.00019 0.00250 0.00581 0.00085 -0.00097 40 4XX -0.00007 0.00171 0.00023 0.00070 0.00078 41 4YY 0.00000 -0.00022 -0.00053 0.00001 -0.00001 42 4ZZ 0.00000 -0.00024 -0.00038 -0.00005 0.00000 43 4XY -0.00002 0.00040 0.00080 0.00028 0.00016 44 4XZ -0.00003 0.00046 0.00084 0.00015 0.00021 45 4YZ 0.00000 0.00004 0.00011 0.00002 0.00003 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00002 -0.00011 0.00000 0.00000 48 2PX 0.00000 -0.00011 -0.00046 0.00000 0.00000 49 2PY 0.00000 0.00000 -0.00002 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 51 3S 0.00003 -0.00058 -0.00224 -0.00020 0.00002 52 3PX 0.00009 -0.00153 -0.00259 0.00009 -0.00001 53 3PY 0.00000 -0.00002 -0.00032 0.00018 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00041 55 4XX 0.00000 0.00001 0.00008 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00001 0.00007 0.00000 0.00000 67 3PX 0.00000 0.00004 0.00013 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00001 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 H 1S 0.00000 -0.00012 -0.00041 -0.00004 0.00000 77 2S 0.00012 -0.00202 -0.00693 -0.00056 -0.00001 78 7 H 1S 0.00000 -0.00011 -0.00006 -0.00039 0.00000 79 2S 0.00012 -0.00203 -0.00079 -0.00664 -0.00001 80 8 H 1S 0.00000 -0.00012 -0.00012 -0.00011 -0.00025 81 2S 0.00011 -0.00222 -0.00166 -0.00156 -0.00503 82 9 H 1S -0.00163 0.02616 0.00018 0.00027 0.09693 83 2S -0.00054 0.00788 0.00009 0.00020 0.06705 84 10 H 1S 0.00000 -0.00013 -0.00025 -0.00025 0.00000 85 2S 0.00015 -0.00235 -0.00379 -0.00424 0.00000 86 11 H 1S 0.00000 -0.00014 -0.00019 -0.00002 -0.00029 87 2S 0.00013 -0.00258 -0.00264 -0.00025 -0.00576 88 12 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 89 2S 0.00001 -0.00019 -0.00047 0.00001 0.00020 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 -0.00008 -0.00036 0.00006 -0.00002 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 17 C 1S 0.00000 -0.00014 -0.00007 -0.00101 -0.00017 99 2S -0.00015 0.00397 0.00143 0.02012 0.00334 100 2PX -0.00007 0.00153 -0.00027 0.00525 0.00083 101 2PY -0.00096 0.02026 0.00506 0.05067 0.01065 102 2PZ -0.00013 0.00294 0.00072 0.01019 -0.00085 103 3S 0.00021 0.00260 0.00190 0.02947 0.00628 104 3PX -0.00010 0.00125 -0.00091 0.00340 0.00058 105 3PY -0.00114 0.01612 0.00341 0.02004 0.00734 106 3PZ -0.00020 0.00262 0.00044 0.00739 -0.00195 107 4XX 0.00000 -0.00022 0.00002 -0.00053 -0.00002 108 4YY -0.00007 0.00167 0.00048 0.00012 0.00090 109 4ZZ 0.00000 -0.00021 -0.00003 -0.00032 -0.00002 110 4XY -0.00001 0.00028 0.00051 0.00053 0.00011 111 4XZ 0.00000 0.00004 0.00004 0.00012 0.00001 112 4YZ -0.00003 0.00052 0.00011 0.00093 0.00016 113 18 H 1S 0.00000 -0.00012 -0.00001 -0.00016 -0.00030 114 2S 0.00011 -0.00222 -0.00020 -0.00209 -0.00593 115 19 H 1S 0.00000 -0.00012 -0.00019 -0.00027 0.00000 116 2S 0.00012 -0.00206 -0.00336 -0.00407 0.00000 117 20 H 1S 0.00000 -0.00011 -0.00001 -0.00043 0.00000 118 2S 0.00012 -0.00202 -0.00038 -0.00685 -0.00001 21 22 23 24 25 21 3S 0.26540 22 3PX 0.00000 0.06779 23 3PY 0.00000 0.00000 0.05980 24 3PZ 0.00000 0.00000 0.00000 0.06658 25 4XX -0.00354 0.00000 0.00000 0.00000 0.00149 26 4YY -0.00425 0.00000 0.00000 0.00000 -0.00003 27 4ZZ 0.00128 0.00000 0.00000 0.00000 -0.00025 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 0.00003 -0.00113 -0.00014 -0.00024 -0.00008 32 2S 0.00317 0.01515 0.00195 0.00256 0.00179 33 2PX 0.02400 0.01535 0.00431 0.00571 0.00052 34 2PY 0.00424 0.00479 -0.00109 0.00096 0.00065 35 2PZ 0.00316 0.00696 0.00102 -0.00048 0.00080 36 3S -0.00653 0.01640 0.00246 0.00433 0.00323 37 3PX 0.01796 0.00333 0.00392 0.00530 0.00079 38 3PY 0.00423 0.00338 -0.00208 0.00083 0.00047 39 3PZ 0.00303 0.00553 0.00095 0.00017 0.00058 40 4XX 0.00272 0.00041 0.00050 0.00053 0.00003 41 4YY -0.00107 -0.00067 -0.00019 -0.00017 -0.00002 42 4ZZ -0.00066 -0.00086 -0.00019 -0.00024 -0.00006 43 4XY 0.00023 0.00011 0.00023 0.00004 -0.00003 44 4XZ 0.00029 0.00011 0.00004 0.00023 -0.00003 45 4YZ 0.00003 0.00003 0.00003 0.00001 0.00000 46 4 C 1S 0.00003 0.00009 0.00001 0.00000 0.00000 47 2S -0.00067 -0.00152 -0.00006 0.00000 0.00001 48 2PX -0.00269 -0.00251 0.00019 -0.00002 0.00006 49 2PY 0.00016 -0.00008 0.00006 0.00000 0.00000 50 2PZ -0.00001 0.00001 0.00000 -0.00049 0.00000 51 3S -0.00323 -0.00508 -0.00043 0.00004 0.00017 52 3PX -0.00616 -0.00275 0.00043 -0.00004 0.00037 53 3PY 0.00041 -0.00030 0.00060 0.00001 0.00004 54 3PZ -0.00003 0.00002 0.00001 -0.00167 0.00000 55 4XX 0.00026 0.00054 -0.00003 0.00000 0.00000 56 4YY -0.00006 -0.00013 0.00000 0.00000 0.00000 57 4ZZ -0.00004 -0.00008 0.00001 0.00000 0.00000 58 4XY -0.00002 -0.00002 -0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00002 0.00004 0.00000 0.00000 0.00000 63 2PX 0.00007 0.00010 0.00000 0.00001 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 0.00037 0.00081 0.00001 0.00003 0.00000 67 3PX 0.00086 0.00088 0.00002 0.00006 -0.00001 68 3PY 0.00000 0.00002 0.00000 0.00000 0.00000 69 3PZ 0.00002 -0.00001 0.00000 0.00001 0.00000 70 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S -0.00158 -0.00211 -0.00022 0.00000 0.00009 77 2S -0.00462 -0.00985 -0.00049 -0.00001 0.00082 78 7 H 1S -0.00177 -0.00042 -0.00190 0.00000 -0.00001 79 2S -0.00618 -0.00109 -0.00897 -0.00001 -0.00026 80 8 H 1S -0.00086 -0.00185 -0.00143 -0.00138 -0.00001 81 2S -0.00236 -0.00435 -0.00370 -0.00766 -0.00027 82 9 H 1S 0.03894 0.00009 0.00017 0.05508 -0.00109 83 2S 0.02097 0.00006 0.00024 0.05805 -0.00292 84 10 H 1S -0.00281 -0.00173 -0.00094 -0.00016 0.00000 85 2S -0.01003 -0.00583 -0.00543 -0.00034 -0.00023 86 11 H 1S -0.00181 -0.00283 -0.00053 -0.00082 -0.00001 87 2S -0.00585 -0.00665 -0.00127 -0.00677 -0.00043 88 12 H 1S -0.00035 -0.00021 0.00008 -0.00023 0.00000 89 2S -0.00166 -0.00081 0.00033 -0.00027 -0.00006 90 13 H 1S -0.00028 -0.00031 -0.00004 -0.00009 0.00000 91 2S -0.00170 -0.00135 -0.00003 -0.00042 -0.00003 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2S -0.00002 0.00006 0.00000 0.00002 0.00000 96 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S -0.00003 -0.00009 0.00000 0.00000 0.00000 98 17 C 1S -0.00006 -0.00009 -0.00123 -0.00031 0.00000 99 2S 0.00254 0.00117 0.01561 0.00305 -0.00025 100 2PX 0.00219 -0.00007 0.00244 0.00061 0.00002 101 2PY 0.02047 0.00268 0.01552 0.00502 -0.00065 102 2PZ 0.00260 0.00052 0.00704 -0.00189 -0.00002 103 3S -0.00710 0.00155 0.02267 0.00572 -0.00086 104 3PX 0.00188 -0.00096 0.00200 0.00051 -0.00015 105 3PY 0.01355 0.00234 0.00421 0.00422 -0.00101 106 3PZ 0.00214 0.00041 0.00636 -0.00266 -0.00011 107 4XX -0.00073 -0.00013 -0.00067 -0.00002 0.00001 108 4YY 0.00207 0.00028 0.00023 0.00053 -0.00001 109 4ZZ -0.00041 -0.00005 -0.00071 -0.00036 -0.00001 110 4XY 0.00015 0.00035 0.00007 0.00002 0.00000 111 4XZ 0.00003 0.00003 0.00002 0.00001 0.00000 112 4YZ 0.00027 0.00003 0.00012 0.00021 -0.00002 113 18 H 1S -0.00127 -0.00019 -0.00239 -0.00185 0.00000 114 2S -0.00365 -0.00048 -0.00529 -0.00937 -0.00016 115 19 H 1S -0.00193 -0.00089 -0.00140 -0.00004 0.00002 116 2S -0.00582 -0.00483 -0.00554 -0.00004 0.00047 117 20 H 1S -0.00135 -0.00004 -0.00268 0.00004 0.00000 118 2S -0.00542 -0.00058 -0.00966 0.00004 0.00004 26 27 28 29 30 26 4YY 0.00152 27 4ZZ -0.00025 0.00220 28 4XY 0.00000 0.00000 0.00115 29 4XZ 0.00000 0.00000 0.00000 0.00051 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00053 31 3 C 1S 0.00000 0.00000 -0.00002 -0.00003 0.00000 32 2S -0.00024 -0.00027 0.00045 0.00048 0.00005 33 2PX -0.00059 -0.00043 0.00084 0.00086 0.00016 34 2PY 0.00001 -0.00005 0.00028 0.00017 0.00001 35 2PZ -0.00001 0.00000 0.00019 0.00021 0.00003 36 3S -0.00076 -0.00128 0.00029 0.00031 0.00003 37 3PX -0.00074 -0.00109 0.00012 0.00013 0.00005 38 3PY -0.00024 -0.00014 0.00028 0.00005 0.00002 39 3PZ -0.00011 -0.00026 0.00005 0.00024 0.00003 40 4XX -0.00002 -0.00007 -0.00006 -0.00003 0.00000 41 4YY 0.00002 -0.00001 -0.00001 -0.00003 0.00000 42 4ZZ -0.00001 0.00003 -0.00001 0.00000 0.00000 43 4XY 0.00000 -0.00001 -0.00003 0.00002 0.00000 44 4XZ -0.00003 0.00000 0.00001 -0.00001 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 0.00001 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 -0.00007 0.00003 0.00000 0.00000 52 3PX -0.00001 -0.00009 0.00006 0.00000 0.00000 53 3PY 0.00000 -0.00001 -0.00005 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 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 H 1S -0.00001 0.00000 0.00001 0.00000 0.00000 77 2S -0.00025 -0.00012 -0.00007 0.00000 0.00000 78 7 H 1S 0.00009 0.00000 0.00001 0.00000 0.00000 79 2S 0.00081 -0.00011 -0.00005 0.00000 0.00001 80 8 H 1S -0.00001 0.00003 0.00000 0.00004 0.00003 81 2S -0.00026 0.00078 -0.00004 0.00013 0.00013 82 9 H 1S -0.00109 0.00821 0.00000 0.00003 0.00005 83 2S -0.00287 0.00810 0.00000 0.00001 0.00001 84 10 H 1S 0.00004 0.00000 0.00008 0.00000 0.00000 85 2S 0.00063 -0.00013 0.00026 -0.00002 -0.00001 86 11 H 1S 0.00000 0.00005 0.00000 0.00006 0.00001 87 2S -0.00017 0.00095 -0.00003 0.00017 0.00004 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S -0.00001 0.00005 0.00000 -0.00001 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00003 0.00000 -0.00001 0.00000 0.00000 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 17 C 1S -0.00008 0.00000 -0.00002 0.00000 -0.00003 99 2S 0.00190 -0.00026 0.00031 0.00004 0.00057 100 2PX 0.00048 -0.00004 0.00051 0.00002 0.00012 101 2PY 0.00060 -0.00038 0.00062 0.00013 0.00103 102 2PZ 0.00099 -0.00001 0.00013 0.00001 0.00016 103 3S 0.00356 -0.00135 0.00021 0.00003 0.00039 104 3PX 0.00037 -0.00009 0.00043 0.00003 0.00004 105 3PY 0.00081 -0.00084 0.00011 0.00004 0.00018 106 3PZ 0.00075 -0.00032 0.00004 0.00002 0.00023 107 4XX 0.00000 -0.00001 0.00000 0.00000 -0.00002 108 4YY 0.00006 -0.00008 -0.00005 0.00000 -0.00003 109 4ZZ -0.00008 0.00003 0.00000 0.00000 0.00000 110 4XY -0.00005 0.00000 -0.00007 0.00001 0.00001 111 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 112 4YZ -0.00004 0.00000 0.00001 0.00000 -0.00001 113 18 H 1S -0.00001 0.00005 0.00000 0.00001 0.00006 114 2S -0.00045 0.00092 -0.00001 0.00002 0.00016 115 19 H 1S 0.00001 0.00000 0.00007 0.00000 0.00000 116 2S -0.00016 -0.00014 0.00025 -0.00001 -0.00002 117 20 H 1S 0.00008 0.00000 0.00001 0.00000 0.00000 118 2S 0.00042 -0.00016 0.00009 0.00000 -0.00003 31 32 33 34 35 31 3 C 1S 2.05163 32 2S -0.01196 0.30629 33 2PX 0.00000 0.00000 0.38726 34 2PY 0.00000 0.00000 0.00000 0.39292 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.39601 36 3S -0.03467 0.23381 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.09675 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09810 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09830 40 4XX -0.00118 -0.00463 0.00000 0.00000 0.00000 41 4YY -0.00135 -0.00157 0.00000 0.00000 0.00000 42 4ZZ -0.00139 -0.00082 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 -0.00015 -0.00071 -0.00039 -0.00012 47 2S -0.00015 0.00392 0.01431 0.00789 0.00249 48 2PX -0.00073 0.01498 0.02300 0.01983 0.00623 49 2PY -0.00037 0.00771 0.01944 0.00290 0.00295 50 2PZ -0.00012 0.00247 0.00612 0.00312 -0.00081 51 3S 0.00009 0.00346 0.01766 0.01181 0.00372 52 3PX -0.00082 0.01154 0.00508 0.01255 0.00397 53 3PY -0.00055 0.00713 0.01199 -0.00305 0.00239 54 3PZ -0.00020 0.00238 0.00363 0.00266 -0.00121 55 4XX -0.00004 0.00095 -0.00053 0.00121 0.00038 56 4YY 0.00000 -0.00006 0.00018 -0.00039 0.00013 57 4ZZ 0.00000 -0.00025 -0.00032 -0.00014 0.00001 58 4XY -0.00006 0.00109 0.00115 0.00004 0.00037 59 4XZ -0.00002 0.00033 0.00038 0.00038 0.00020 60 4YZ -0.00001 0.00015 0.00029 0.00003 0.00011 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00003 -0.00015 0.00000 0.00000 63 2PX 0.00000 -0.00015 -0.00052 -0.00002 0.00000 64 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 66 3S 0.00004 -0.00080 -0.00312 0.00010 0.00001 67 3PX 0.00013 -0.00214 -0.00440 -0.00030 -0.00001 68 3PY 0.00001 -0.00007 0.00009 -0.00015 0.00000 69 3PZ 0.00000 0.00000 0.00001 0.00000 -0.00046 70 4XX 0.00000 0.00001 0.00010 0.00001 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 0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00010 0.00038 0.00000 0.00001 78 7 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 79 2S 0.00000 -0.00014 -0.00042 0.00015 -0.00001 80 8 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 81 2S 0.00001 -0.00018 -0.00053 0.00006 0.00016 82 9 H 1S 0.00000 -0.00015 -0.00021 -0.00003 -0.00029 83 2S 0.00017 -0.00289 -0.00285 -0.00045 -0.00544 84 10 H 1S -0.00163 0.02659 0.00189 0.08529 0.00947 85 2S -0.00044 0.00863 0.00138 0.05754 0.00654 86 11 H 1S -0.00162 0.02635 0.00001 -0.00001 0.09595 87 2S -0.00039 0.00803 0.00000 -0.00002 0.06530 88 12 H 1S 0.00000 -0.00014 -0.00015 -0.00007 -0.00029 89 2S 0.00015 -0.00248 -0.00193 -0.00097 -0.00526 90 13 H 1S 0.00000 -0.00013 -0.00013 -0.00037 0.00000 91 2S 0.00014 -0.00240 -0.00133 -0.00667 0.00005 92 14 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 93 2S 0.00001 -0.00015 -0.00042 0.00015 -0.00001 94 15 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 95 2S 0.00001 -0.00015 -0.00040 -0.00002 0.00019 96 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00009 0.00033 0.00002 0.00000 98 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2S 0.00000 -0.00003 -0.00007 -0.00007 0.00000 100 2PX 0.00000 -0.00006 -0.00010 -0.00011 0.00000 101 2PY 0.00000 -0.00008 -0.00020 -0.00014 0.00000 102 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 103 3S 0.00005 -0.00073 -0.00127 -0.00196 -0.00002 104 3PX 0.00006 -0.00075 -0.00061 -0.00066 0.00001 105 3PY 0.00006 -0.00103 -0.00203 -0.00161 -0.00001 106 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00035 107 4XX 0.00000 0.00001 0.00002 0.00002 0.00000 108 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 109 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XY 0.00000 0.00001 0.00004 0.00003 0.00000 111 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 18 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 114 2S 0.00001 -0.00021 -0.00035 -0.00015 0.00021 115 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00009 0.00023 0.00013 0.00000 117 20 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 118 2S 0.00000 -0.00012 -0.00015 -0.00027 -0.00002 36 37 38 39 40 36 3S 0.30677 37 3PX 0.00000 0.07801 38 3PY 0.00000 0.00000 0.07741 39 3PZ 0.00000 0.00000 0.00000 0.07655 40 4XX -0.00370 0.00000 0.00000 0.00000 0.00156 41 4YY -0.00078 0.00000 0.00000 0.00000 -0.00014 42 4ZZ -0.00008 0.00000 0.00000 0.00000 -0.00022 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00016 -0.00077 -0.00057 -0.00019 -0.00004 47 2S 0.00268 0.01091 0.00732 0.00241 0.00096 48 2PX 0.01538 0.00461 0.01053 0.00325 -0.00059 49 2PY 0.00840 0.01271 -0.00287 0.00190 0.00118 50 2PZ 0.00352 0.00375 0.00240 -0.00154 0.00040 51 3S -0.00438 0.01260 0.01142 0.00367 0.00183 52 3PX 0.00923 -0.00229 0.00849 0.00261 -0.00032 53 3PY 0.00741 0.01005 -0.00677 0.00192 0.00107 54 3PZ 0.00345 0.00284 0.00243 -0.00181 0.00034 55 4XX 0.00196 -0.00027 0.00109 0.00034 0.00005 56 4YY -0.00023 0.00008 -0.00070 0.00005 -0.00008 57 4ZZ -0.00102 -0.00053 -0.00041 -0.00029 -0.00004 58 4XY 0.00062 0.00011 -0.00001 0.00009 -0.00006 59 4XZ 0.00019 0.00003 0.00009 0.00022 -0.00003 60 4YZ 0.00006 0.00009 -0.00001 0.00010 0.00000 61 5 C 1S 0.00004 0.00010 0.00000 0.00000 0.00000 62 2S -0.00070 -0.00125 0.00005 0.00000 0.00002 63 2PX -0.00265 -0.00258 -0.00014 0.00000 0.00011 64 2PY -0.00026 -0.00006 -0.00002 0.00000 0.00000 65 2PZ -0.00001 0.00000 0.00000 -0.00027 0.00000 66 3S -0.00286 -0.00609 0.00034 0.00001 0.00030 67 3PX -0.00715 -0.00519 -0.00048 -0.00001 0.00067 68 3PY -0.00071 0.00005 -0.00011 0.00000 -0.00002 69 3PZ -0.00003 0.00001 0.00000 -0.00126 0.00000 70 4XX 0.00027 0.00057 0.00004 0.00000 0.00000 71 4YY -0.00002 -0.00013 0.00000 0.00000 0.00000 72 4ZZ -0.00007 -0.00009 -0.00001 0.00000 0.00000 73 4XY 0.00003 0.00004 -0.00002 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00009 0.00014 0.00000 0.00001 0.00000 77 2S 0.00159 0.00233 -0.00001 0.00009 -0.00001 78 7 H 1S -0.00037 -0.00020 -0.00029 -0.00009 0.00000 79 2S -0.00152 -0.00097 -0.00017 -0.00025 -0.00004 80 8 H 1S -0.00049 -0.00048 0.00013 -0.00007 0.00000 81 2S -0.00302 -0.00239 0.00060 0.00024 -0.00007 82 9 H 1S -0.00329 -0.00305 -0.00041 -0.00118 -0.00001 83 2S -0.01274 -0.00785 -0.00130 -0.00765 -0.00044 84 10 H 1S 0.03505 0.00134 0.05292 0.00533 -0.00103 85 2S 0.00871 0.00154 0.05506 0.00544 -0.00242 86 11 H 1S 0.03563 0.00000 0.00003 0.05909 -0.00103 87 2S 0.00639 -0.00002 0.00005 0.06158 -0.00263 88 12 H 1S -0.00250 -0.00150 -0.00114 -0.00172 -0.00001 89 2S -0.00921 -0.00362 -0.00307 -0.00859 -0.00030 90 13 H 1S -0.00172 -0.00169 -0.00270 -0.00003 -0.00001 91 2S -0.00657 -0.00329 -0.01170 -0.00001 -0.00028 92 14 H 1S -0.00035 -0.00042 -0.00004 -0.00007 0.00000 93 2S -0.00185 -0.00162 0.00034 -0.00021 -0.00005 94 15 H 1S -0.00041 -0.00021 -0.00004 -0.00009 0.00000 95 2S -0.00239 -0.00088 -0.00020 0.00036 -0.00005 96 16 H 1S 0.00009 0.00011 0.00002 0.00001 0.00000 97 2S 0.00133 0.00187 0.00018 0.00004 -0.00002 98 17 C 1S 0.00005 0.00006 0.00007 0.00000 0.00000 99 2S -0.00076 -0.00093 -0.00082 0.00000 0.00000 100 2PX -0.00196 -0.00122 -0.00095 0.00002 0.00000 101 2PY -0.00109 -0.00206 -0.00043 0.00001 0.00000 102 2PZ 0.00002 0.00001 -0.00001 -0.00041 0.00000 103 3S -0.00288 -0.00327 -0.00412 -0.00004 -0.00002 104 3PX -0.00451 -0.00146 -0.00131 0.00004 -0.00001 105 3PY -0.00275 -0.00408 -0.00150 0.00000 -0.00009 106 3PZ 0.00003 0.00000 -0.00004 -0.00150 0.00000 107 4XX 0.00020 0.00021 0.00013 0.00000 0.00000 108 4YY -0.00002 0.00000 -0.00002 0.00000 0.00000 109 4ZZ -0.00009 -0.00011 -0.00002 0.00000 0.00000 110 4XY 0.00011 0.00015 0.00010 0.00000 0.00000 111 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 18 H 1S -0.00042 -0.00037 0.00004 -0.00017 0.00000 114 2S -0.00276 -0.00177 0.00000 0.00005 -0.00004 115 19 H 1S 0.00008 0.00015 0.00004 0.00001 0.00000 116 2S 0.00145 0.00195 0.00074 0.00005 0.00000 117 20 H 1S -0.00019 -0.00008 -0.00043 -0.00003 0.00000 118 2S -0.00108 -0.00035 -0.00172 -0.00014 0.00000 41 42 43 44 45 41 4YY 0.00187 42 4ZZ -0.00024 0.00212 43 4XY 0.00000 0.00000 0.00077 44 4XZ 0.00000 0.00000 0.00000 0.00052 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00041 46 4 C 1S 0.00000 0.00000 -0.00006 -0.00002 -0.00001 47 2S -0.00004 -0.00025 0.00106 0.00033 0.00014 48 2PX 0.00023 -0.00031 0.00112 0.00038 0.00026 49 2PY -0.00039 -0.00013 0.00007 0.00037 0.00003 50 2PZ 0.00013 0.00001 0.00034 0.00021 0.00011 51 3S -0.00023 -0.00099 0.00066 0.00020 0.00009 52 3PX 0.00018 -0.00056 0.00011 0.00004 0.00007 53 3PY -0.00070 -0.00038 -0.00003 0.00010 -0.00001 54 3PZ 0.00001 -0.00026 0.00011 0.00022 0.00008 55 4XX -0.00010 -0.00003 -0.00004 -0.00003 0.00000 56 4YY 0.00004 -0.00003 0.00000 -0.00002 -0.00001 57 4ZZ -0.00002 0.00003 -0.00001 0.00000 0.00000 58 4XY 0.00001 -0.00002 0.00002 0.00003 0.00000 59 4XZ -0.00002 0.00000 0.00003 -0.00001 0.00000 60 4YZ -0.00001 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00008 -0.00005 -0.00001 0.00000 0.00000 67 3PX -0.00015 -0.00007 -0.00003 0.00000 0.00000 68 3PY 0.00000 0.00001 -0.00001 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00005 -0.00001 -0.00001 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00005 0.00000 -0.00001 0.00000 82 9 H 1S 0.00000 0.00006 0.00000 0.00006 0.00001 83 2S -0.00015 0.00099 -0.00001 0.00019 0.00004 84 10 H 1S 0.00640 -0.00091 0.00033 0.00003 0.00130 85 2S 0.00675 -0.00238 0.00007 0.00001 0.00028 86 11 H 1S -0.00094 0.00801 0.00000 0.00000 0.00003 87 2S -0.00282 0.00777 0.00000 0.00000 0.00001 88 12 H 1S -0.00001 0.00005 0.00000 0.00005 0.00003 89 2S -0.00025 0.00091 -0.00003 0.00014 0.00011 90 13 H 1S 0.00009 0.00000 0.00003 0.00000 0.00000 91 2S 0.00106 -0.00023 0.00003 -0.00001 -0.00001 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00005 -0.00001 0.00001 0.00000 0.00000 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2S -0.00001 0.00005 0.00000 0.00000 0.00000 96 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2S 0.00001 0.00000 0.00001 0.00000 0.00000 100 2PX 0.00002 0.00000 0.00002 0.00000 0.00000 101 2PY 0.00002 0.00000 0.00004 0.00000 0.00000 102 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 3S 0.00026 -0.00011 0.00009 0.00000 0.00000 104 3PX 0.00016 -0.00003 0.00007 0.00000 0.00000 105 3PY 0.00036 -0.00014 0.00014 0.00000 0.00000 106 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 107 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 108 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S -0.00001 0.00005 -0.00001 -0.00001 0.00000 115 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 117 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00001 0.00000 -0.00002 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05075 47 2S -0.01175 0.30554 48 2PX 0.00000 0.00000 0.38138 49 2PY 0.00000 0.00000 0.00000 0.39563 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.39911 51 3S -0.03349 0.22322 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.09301 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.10196 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.10015 55 4XX -0.00117 -0.00487 0.00000 0.00000 0.00000 56 4YY -0.00136 -0.00145 0.00000 0.00000 0.00000 57 4ZZ -0.00140 -0.00055 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 -0.00015 -0.00095 -0.00019 -0.00012 62 2S -0.00015 0.00407 0.01892 0.00387 0.00238 63 2PX -0.00095 0.01981 0.04375 0.01162 0.00729 64 2PY -0.00016 0.00348 0.01120 -0.00079 0.00127 65 2PZ -0.00010 0.00222 0.00711 0.00129 -0.00079 66 3S 0.00017 0.00270 0.02631 0.00588 0.00359 67 3PX -0.00128 0.01684 0.01637 0.00663 0.00437 68 3PY -0.00022 0.00307 0.00734 -0.00303 0.00098 69 3PZ -0.00014 0.00196 0.00461 0.00101 -0.00172 70 4XX -0.00007 0.00147 -0.00011 0.00092 0.00057 71 4YY 0.00000 -0.00020 -0.00036 -0.00004 0.00004 72 4ZZ 0.00000 -0.00022 -0.00038 -0.00006 0.00002 73 4XY -0.00003 0.00060 0.00098 0.00010 0.00019 74 4XZ -0.00002 0.00038 0.00061 0.00019 0.00029 75 4YZ 0.00000 0.00006 0.00018 0.00000 0.00006 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 83 2S 0.00001 -0.00019 -0.00051 -0.00003 0.00022 84 10 H 1S 0.00000 -0.00014 -0.00011 -0.00041 0.00000 85 2S 0.00015 -0.00244 -0.00145 -0.00675 0.00005 86 11 H 1S 0.00000 -0.00014 -0.00015 -0.00006 -0.00029 87 2S 0.00014 -0.00238 -0.00213 -0.00088 -0.00509 88 12 H 1S -0.00164 0.02675 0.00001 0.00018 0.09647 89 2S -0.00058 0.01001 0.00000 0.00006 0.06460 90 13 H 1S -0.00167 0.02699 0.00075 0.08473 0.01193 91 2S -0.00055 0.01007 0.00044 0.05486 0.00833 92 14 H 1S 0.00000 -0.00012 -0.00020 -0.00028 0.00000 93 2S 0.00011 -0.00206 -0.00269 -0.00508 0.00003 94 15 H 1S 0.00000 -0.00012 -0.00017 -0.00002 -0.00028 95 2S 0.00011 -0.00206 -0.00224 -0.00044 -0.00501 96 16 H 1S 0.00000 -0.00012 -0.00045 0.00000 0.00000 97 2S 0.00012 -0.00201 -0.00695 -0.00001 0.00000 98 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 101 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 3S 0.00000 -0.00004 -0.00017 -0.00006 0.00001 104 3PX 0.00001 -0.00016 -0.00029 -0.00008 0.00003 105 3PY 0.00000 0.00003 0.00011 0.00000 0.00000 106 3PZ 0.00000 -0.00002 -0.00007 -0.00001 0.00002 107 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 108 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S 0.00000 0.00000 -0.00001 0.00001 0.00000 115 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00000 0.00000 0.00000 0.00000 117 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00002 0.00030 0.00004 -0.00001 51 52 53 54 55 51 3S 0.26971 52 3PX 0.00000 0.07265 53 3PY 0.00000 0.00000 0.08278 54 3PZ 0.00000 0.00000 0.00000 0.07901 55 4XX -0.00398 0.00000 0.00000 0.00000 0.00156 56 4YY -0.00039 0.00000 0.00000 0.00000 -0.00015 57 4ZZ 0.00051 0.00000 0.00000 0.00000 -0.00021 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 0.00018 -0.00128 -0.00030 -0.00018 -0.00007 62 2S 0.00129 0.01594 0.00351 0.00207 0.00163 63 2PX 0.01885 0.01336 0.00581 0.00354 -0.00009 64 2PY 0.00272 0.00746 -0.00273 0.00071 0.00100 65 2PZ 0.00185 0.00466 0.00073 -0.00201 0.00062 66 3S -0.00944 0.02245 0.00563 0.00329 0.00284 67 3PX 0.01352 0.00239 0.00414 0.00265 0.00002 68 3PY 0.00174 0.00622 -0.00479 0.00069 0.00081 69 3PZ 0.00130 0.00384 0.00073 -0.00308 0.00050 70 4XX 0.00195 0.00009 0.00067 0.00040 0.00009 71 4YY -0.00050 -0.00051 -0.00041 0.00006 -0.00003 72 4ZZ -0.00057 -0.00073 -0.00011 -0.00031 -0.00005 73 4XY 0.00030 0.00012 0.00024 0.00004 -0.00010 74 4XZ 0.00019 0.00008 0.00004 0.00029 -0.00005 75 4YZ 0.00003 0.00005 0.00000 0.00006 0.00001 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S -0.00004 -0.00008 -0.00002 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00001 0.00003 -0.00004 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S -0.00003 0.00004 -0.00001 0.00001 0.00000 82 9 H 1S -0.00048 -0.00026 -0.00006 -0.00021 0.00000 83 2S -0.00274 -0.00103 -0.00025 0.00002 -0.00005 84 10 H 1S -0.00261 -0.00141 -0.00309 -0.00012 -0.00001 85 2S -0.00865 -0.00316 -0.01247 -0.00019 -0.00037 86 11 H 1S -0.00249 -0.00169 -0.00108 -0.00148 -0.00001 87 2S -0.00873 -0.00431 -0.00282 -0.00765 -0.00027 88 12 H 1S 0.03555 0.00001 0.00019 0.06029 -0.00103 89 2S 0.01386 0.00000 0.00015 0.06220 -0.00249 90 13 H 1S 0.03549 0.00043 0.05402 0.00713 -0.00105 91 2S 0.01359 0.00039 0.05417 0.00757 -0.00245 92 14 H 1S -0.00135 -0.00215 -0.00222 0.00001 0.00000 93 2S -0.00420 -0.00554 -0.00965 0.00006 -0.00028 94 15 H 1S -0.00138 -0.00202 -0.00025 -0.00218 -0.00001 95 2S -0.00426 -0.00498 -0.00092 -0.00927 -0.00034 96 16 H 1S -0.00170 -0.00235 -0.00002 0.00002 0.00010 97 2S -0.00469 -0.00998 -0.00006 0.00006 0.00062 98 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2S -0.00009 -0.00004 -0.00005 -0.00003 0.00000 100 2PX -0.00036 0.00026 -0.00022 -0.00009 0.00000 101 2PY -0.00001 -0.00011 0.00000 -0.00003 0.00000 102 2PZ 0.00000 0.00003 0.00001 0.00003 0.00000 103 3S -0.00046 -0.00042 -0.00031 -0.00010 0.00000 104 3PX -0.00160 0.00056 -0.00047 -0.00012 0.00001 105 3PY 0.00006 0.00003 -0.00021 -0.00008 -0.00003 106 3PZ -0.00006 -0.00005 0.00003 0.00027 0.00000 107 4XX 0.00001 0.00001 0.00001 0.00000 0.00000 108 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 110 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 111 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 18 H 1S -0.00001 -0.00002 -0.00001 0.00001 0.00000 114 2S -0.00020 -0.00025 0.00001 0.00013 0.00000 115 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00007 -0.00006 0.00007 0.00001 0.00000 117 20 H 1S -0.00013 0.00031 -0.00029 -0.00001 0.00000 118 2S 0.00006 0.00213 -0.00044 -0.00005 -0.00002 56 57 58 59 60 56 4YY 0.00181 57 4ZZ -0.00023 0.00204 58 4XY 0.00000 0.00000 0.00077 59 4XZ 0.00000 0.00000 0.00000 0.00052 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00051 61 5 C 1S 0.00000 0.00000 -0.00003 -0.00002 0.00000 62 2S -0.00023 -0.00024 0.00062 0.00040 0.00006 63 2PX -0.00042 -0.00036 0.00110 0.00067 0.00014 64 2PY -0.00004 -0.00006 0.00010 0.00019 0.00000 65 2PZ 0.00003 0.00002 0.00020 0.00030 0.00005 66 3S -0.00088 -0.00097 0.00037 0.00024 0.00004 67 3PX -0.00055 -0.00058 0.00017 0.00010 0.00004 68 3PY -0.00037 -0.00018 0.00022 0.00006 0.00000 69 3PZ -0.00003 -0.00028 0.00006 0.00031 0.00004 70 4XX -0.00004 -0.00005 -0.00007 -0.00003 0.00000 71 4YY 0.00002 -0.00001 0.00000 -0.00002 0.00000 72 4ZZ -0.00001 0.00003 -0.00001 -0.00001 0.00000 73 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00000 74 4XZ -0.00002 -0.00001 0.00002 -0.00001 -0.00001 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00001 0.00006 0.00000 0.00000 0.00000 84 10 H 1S 0.00010 0.00000 0.00004 0.00000 0.00000 85 2S 0.00113 -0.00020 0.00006 -0.00001 -0.00002 86 11 H 1S -0.00001 0.00005 0.00000 0.00005 0.00003 87 2S -0.00027 0.00090 -0.00004 0.00014 0.00011 88 12 H 1S -0.00095 0.00793 0.00000 0.00000 0.00009 89 2S -0.00282 0.00744 0.00000 0.00000 0.00003 90 13 H 1S 0.00620 -0.00089 0.00013 0.00001 0.00165 91 2S 0.00640 -0.00229 0.00003 0.00000 0.00035 92 14 H 1S 0.00005 0.00000 0.00006 0.00000 0.00000 93 2S 0.00077 -0.00019 0.00022 -0.00001 -0.00001 94 15 H 1S 0.00000 0.00005 0.00000 0.00006 0.00001 95 2S -0.00018 0.00080 -0.00002 0.00019 0.00006 96 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S -0.00011 -0.00012 0.00001 -0.00001 0.00000 98 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 3S 0.00001 -0.00001 0.00000 0.00000 0.00000 104 3PX 0.00001 -0.00001 0.00001 0.00000 0.00000 105 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 106 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 108 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S 0.00000 0.00000 0.00000 0.00000 0.00000 115 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00000 0.00000 0.00000 0.00000 117 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00001 0.00001 0.00001 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05069 62 2S -0.01168 0.30025 63 2PX 0.00000 0.00000 0.38913 64 2PY 0.00000 0.00000 0.00000 0.39726 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.39855 66 3S -0.03305 0.22758 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.10445 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.10569 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.10631 70 4XX -0.00134 -0.00253 0.00000 0.00000 0.00000 71 4YY -0.00144 -0.00046 0.00000 0.00000 0.00000 72 4ZZ -0.00145 -0.00026 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 85 2S 0.00001 -0.00025 -0.00052 0.00028 -0.00001 86 11 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 87 2S 0.00000 -0.00014 -0.00030 0.00003 0.00015 88 12 H 1S 0.00000 -0.00014 -0.00017 -0.00004 -0.00028 89 2S 0.00014 -0.00228 -0.00258 -0.00046 -0.00437 90 13 H 1S 0.00000 -0.00014 -0.00020 -0.00030 0.00000 91 2S 0.00014 -0.00234 -0.00298 -0.00428 0.00003 92 14 H 1S -0.00168 0.02726 0.00151 0.08228 0.01243 93 2S -0.00069 0.01170 0.00097 0.05283 0.00804 94 15 H 1S -0.00168 0.02724 0.00015 0.00016 0.09593 95 2S -0.00069 0.01169 0.00009 0.00010 0.06168 96 16 H 1S -0.00169 0.02757 0.05505 0.03155 0.01015 97 2S -0.00074 0.01207 0.03580 0.02024 0.00652 98 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 3S 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 108 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S 0.00000 0.00000 0.00000 0.00000 0.00000 115 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00000 0.00000 0.00000 0.00000 117 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 0.28062 67 3PX 0.00000 0.08813 68 3PY 0.00000 0.00000 0.08759 69 3PZ 0.00000 0.00000 0.00000 0.08828 70 4XX -0.00165 0.00000 0.00000 0.00000 0.00123 71 4YY 0.00004 0.00000 0.00000 0.00000 -0.00007 72 4ZZ 0.00037 0.00000 0.00000 0.00000 -0.00020 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00003 0.00003 0.00000 0.00002 0.00000 84 10 H 1S -0.00042 -0.00020 -0.00016 -0.00008 0.00000 85 2S -0.00216 -0.00054 0.00052 -0.00028 -0.00006 86 11 H 1S -0.00030 -0.00020 0.00004 -0.00021 0.00000 87 2S -0.00157 -0.00040 0.00023 -0.00014 -0.00006 88 12 H 1S -0.00261 -0.00168 -0.00056 -0.00196 -0.00001 89 2S -0.00849 -0.00489 -0.00142 -0.00765 -0.00033 90 13 H 1S -0.00264 -0.00178 -0.00238 -0.00004 -0.00001 91 2S -0.00851 -0.00526 -0.00826 -0.00004 -0.00025 92 14 H 1S 0.03481 0.00101 0.05439 0.00819 -0.00092 93 2S 0.01314 0.00095 0.05447 0.00804 -0.00222 94 15 H 1S 0.03498 0.00010 0.00010 0.06325 -0.00094 95 2S 0.01339 0.00009 0.00012 0.06316 -0.00241 96 16 H 1S 0.03212 0.03705 0.01997 0.00638 0.00208 97 2S 0.00811 0.03777 0.01983 0.00634 0.00280 98 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 101 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 3S 0.00000 0.00004 0.00002 0.00000 0.00000 104 3PX 0.00003 0.00009 0.00002 0.00000 0.00000 105 3PY -0.00002 -0.00004 0.00000 0.00000 0.00000 106 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 108 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S -0.00001 -0.00001 0.00000 0.00000 0.00000 115 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00000 0.00000 0.00000 0.00000 117 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 -0.00005 -0.00004 0.00000 0.00000 71 72 73 74 75 71 4YY 0.00140 72 4ZZ -0.00018 0.00179 73 4XY 0.00000 0.00000 0.00103 74 4XZ 0.00000 0.00000 0.00000 0.00050 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00048 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00006 -0.00001 -0.00001 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00001 0.00005 0.00000 -0.00001 0.00000 88 12 H 1S -0.00001 0.00005 0.00000 0.00006 0.00001 89 2S -0.00017 0.00081 -0.00002 0.00022 0.00006 90 13 H 1S 0.00006 0.00000 0.00007 0.00000 0.00000 91 2S 0.00076 -0.00019 0.00024 -0.00001 -0.00001 92 14 H 1S 0.00544 -0.00076 0.00031 0.00006 0.00167 93 2S 0.00525 -0.00177 0.00009 0.00001 0.00035 94 15 H 1S -0.00087 0.00748 0.00000 0.00007 0.00005 95 2S -0.00245 0.00656 0.00000 0.00002 0.00001 96 16 H 1S -0.00012 -0.00078 0.00311 0.00100 0.00044 97 2S -0.00031 -0.00180 0.00066 0.00021 0.00010 98 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 3S 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 108 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S 0.00000 0.00000 0.00000 0.00000 0.00000 115 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00000 0.00000 0.00000 0.00000 117 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 H 1S 0.21219 77 2S 0.11065 0.14963 78 7 H 1S -0.00043 -0.00636 0.21231 79 2S -0.00635 -0.01718 0.11030 0.14823 80 8 H 1S -0.00043 -0.00654 -0.00043 -0.00647 0.21162 81 2S -0.00661 -0.01847 -0.00656 -0.01821 0.11061 82 9 H 1S -0.00001 -0.00050 -0.00001 -0.00051 0.00000 83 2S -0.00053 -0.00239 -0.00051 -0.00231 0.00038 84 10 H 1S 0.00000 0.00001 0.00000 0.00044 0.00000 85 2S 0.00000 0.00002 0.00045 0.00449 -0.00002 86 11 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 87 2S 0.00000 -0.00009 0.00000 -0.00025 0.00032 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2S 0.00000 -0.00015 0.00000 0.00011 0.00000 100 2PX 0.00000 0.00016 0.00000 0.00001 0.00000 101 2PY -0.00001 -0.00038 0.00000 0.00037 -0.00001 102 2PZ 0.00000 -0.00002 0.00000 0.00001 0.00000 103 3S -0.00031 -0.00135 0.00010 0.00173 -0.00042 104 3PX -0.00032 -0.00006 0.00000 0.00000 0.00011 105 3PY -0.00016 -0.00072 0.00018 0.00271 -0.00047 106 3PZ -0.00009 -0.00022 0.00001 0.00011 -0.00011 107 4XX 0.00000 0.00005 0.00000 0.00000 0.00000 108 4YY 0.00000 -0.00004 0.00000 -0.00001 0.00000 109 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 110 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 111 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 18 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 114 2S -0.00001 -0.00020 0.00000 -0.00005 0.00035 115 19 H 1S 0.00000 0.00034 0.00000 0.00001 0.00000 116 2S 0.00036 0.00367 0.00000 -0.00002 -0.00001 117 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00001 -0.00005 0.00000 -0.00018 0.00001 81 82 83 84 85 81 2S 0.15188 82 9 H 1S 0.00047 0.21778 83 2S 0.00504 0.12222 0.18222 84 10 H 1S -0.00002 -0.00001 -0.00054 0.21553 85 2S -0.00026 -0.00045 -0.00254 0.11786 0.17126 86 11 H 1S 0.00037 0.00000 0.00044 -0.00048 -0.00777 87 2S 0.00414 0.00047 0.00569 -0.00786 -0.02360 88 12 H 1S 0.00000 0.00000 0.00050 -0.00001 -0.00059 89 2S 0.00001 0.00048 0.00523 -0.00065 -0.00369 90 13 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00043 91 2S 0.00000 0.00001 -0.00025 0.00044 0.00503 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00043 93 2S 0.00000 0.00000 0.00000 0.00045 0.00456 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 95 2S 0.00000 0.00000 0.00001 -0.00002 -0.00036 96 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00001 0.00000 98 17 C 1S 0.00001 0.00000 0.00018 0.00000 0.00000 99 2S -0.00021 -0.00016 -0.00273 0.00000 0.00010 100 2PX 0.00007 -0.00002 -0.00029 0.00000 0.00009 101 2PY -0.00051 -0.00019 -0.00291 0.00000 0.00029 102 2PZ 0.00016 -0.00031 -0.00491 0.00000 0.00000 103 3S -0.00281 -0.00374 -0.01394 0.00009 0.00162 104 3PX 0.00060 -0.00026 -0.00076 0.00003 0.00057 105 3PY -0.00208 -0.00253 -0.00717 0.00019 0.00267 106 3PZ 0.00015 -0.00177 -0.00790 0.00001 0.00005 107 4XX 0.00000 0.00000 -0.00012 0.00000 -0.00001 108 4YY -0.00007 -0.00002 -0.00044 0.00000 0.00000 109 4ZZ 0.00005 0.00007 0.00095 0.00000 0.00000 110 4XY 0.00000 0.00000 -0.00001 0.00000 -0.00001 111 4XZ 0.00000 0.00001 0.00002 0.00000 0.00000 112 4YZ -0.00001 0.00007 0.00021 0.00000 0.00000 113 18 H 1S 0.00036 0.00000 0.00039 0.00000 0.00001 114 2S 0.00417 0.00047 0.00509 0.00000 -0.00001 115 19 H 1S -0.00001 -0.00001 -0.00049 0.00000 0.00000 116 2S -0.00020 -0.00045 -0.00223 0.00000 -0.00017 117 20 H 1S 0.00000 -0.00001 -0.00054 0.00000 0.00000 118 2S -0.00004 -0.00053 -0.00233 0.00000 -0.00004 86 87 88 89 90 86 11 H 1S 0.21473 87 2S 0.11791 0.17421 88 12 H 1S 0.00000 0.00043 0.21495 89 2S 0.00044 0.00520 0.11653 0.16610 90 13 H 1S -0.00001 -0.00073 -0.00049 -0.00786 0.21569 91 2S -0.00075 -0.00421 -0.00791 -0.02412 0.11473 92 14 H 1S 0.00000 -0.00001 -0.00001 -0.00058 0.00000 93 2S -0.00002 -0.00035 -0.00061 -0.00335 0.00042 94 15 H 1S 0.00000 0.00034 0.00000 0.00037 -0.00001 95 2S 0.00038 0.00398 0.00042 0.00449 -0.00061 96 16 H 1S 0.00000 0.00000 -0.00001 -0.00045 -0.00001 97 2S 0.00000 -0.00005 -0.00043 -0.00181 -0.00044 98 17 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 99 2S 0.00000 -0.00023 0.00000 0.00000 0.00000 100 2PX 0.00000 -0.00012 0.00000 0.00001 -0.00001 101 2PY -0.00001 -0.00051 0.00000 -0.00001 0.00000 102 2PZ 0.00000 0.00023 0.00000 -0.00001 0.00000 103 3S -0.00056 -0.00383 -0.00002 -0.00038 -0.00006 104 3PX -0.00002 -0.00019 -0.00003 -0.00020 -0.00006 105 3PY -0.00054 -0.00255 0.00000 -0.00013 0.00000 106 3PZ -0.00014 0.00022 0.00001 0.00007 -0.00001 107 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 108 4YY 0.00000 -0.00004 0.00000 0.00000 0.00000 109 4ZZ 0.00000 0.00006 0.00000 0.00000 0.00000 110 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 111 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 113 18 H 1S 0.00000 0.00044 0.00000 0.00000 0.00000 114 2S 0.00044 0.00487 0.00000 0.00008 0.00001 115 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00001 -0.00004 0.00000 -0.00003 0.00000 117 20 H 1S 0.00000 -0.00001 0.00000 0.00002 -0.00001 118 2S 0.00001 -0.00002 0.00004 0.00038 0.00031 91 92 93 94 95 91 2S 0.16067 92 14 H 1S 0.00036 0.21182 93 2S 0.00441 0.11006 0.14812 94 15 H 1S -0.00058 -0.00043 -0.00665 0.21177 95 2S -0.00334 -0.00666 -0.01918 0.11002 0.14795 96 16 H 1S -0.00045 -0.00043 -0.00651 -0.00042 -0.00649 97 2S -0.00164 -0.00644 -0.01801 -0.00646 -0.01804 98 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2S 0.00005 0.00000 0.00000 0.00000 0.00000 100 2PX 0.00032 0.00000 0.00000 0.00000 0.00000 101 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 103 3S 0.00062 0.00000 0.00000 0.00000 0.00000 104 3PX 0.00167 0.00000 0.00000 0.00000 -0.00001 105 3PY -0.00001 0.00000 0.00001 0.00000 0.00000 106 3PZ -0.00005 0.00000 0.00000 0.00000 0.00000 107 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 108 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 110 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 18 H 1S 0.00004 0.00000 0.00000 0.00000 0.00000 114 2S 0.00026 0.00000 0.00000 0.00000 0.00000 115 19 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 116 2S -0.00009 0.00000 0.00000 0.00000 0.00000 117 20 H 1S 0.00024 0.00000 0.00000 0.00000 0.00000 118 2S 0.00262 0.00000 0.00000 0.00000 0.00001 96 97 98 99 100 96 16 H 1S 0.21207 97 2S 0.11030 0.14685 98 17 C 1S 0.00000 0.00000 2.05113 99 2S 0.00000 0.00000 -0.01173 0.29993 100 2PX 0.00000 0.00000 0.00000 0.00000 0.39955 101 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 3S 0.00000 0.00000 -0.03370 0.23313 0.00000 104 3PX 0.00000 0.00000 0.00000 0.00000 0.10608 105 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XX 0.00000 0.00000 -0.00146 -0.00010 0.00000 108 4YY 0.00000 0.00000 -0.00133 -0.00266 0.00000 109 4ZZ 0.00000 0.00000 -0.00144 -0.00053 0.00000 110 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 18 H 1S 0.00000 0.00000 -0.00166 0.02692 0.00007 114 2S 0.00000 0.00000 -0.00059 0.01069 0.00004 115 19 H 1S 0.00000 0.00000 -0.00168 0.02742 0.07885 116 2S 0.00000 0.00000 -0.00066 0.01147 0.05091 117 20 H 1S 0.00000 0.00000 -0.00170 0.02751 0.04218 118 2S 0.00000 0.00000 -0.00063 0.01118 0.02622 101 102 103 104 105 101 2PY 0.39099 102 2PZ 0.00000 0.39564 103 3S 0.00000 0.00000 0.30384 104 3PX 0.00000 0.00000 0.00000 0.08756 105 3PY 0.10754 0.00000 0.00000 0.00000 0.09467 106 3PZ 0.00000 0.10547 0.00000 0.00000 0.00000 107 4XX 0.00000 0.00000 -0.00004 0.00000 0.00000 108 4YY 0.00000 0.00000 -0.00152 0.00000 0.00000 109 4ZZ 0.00000 0.00000 -0.00004 0.00000 0.00000 110 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 18 H 1S -0.00001 0.09563 0.03527 0.00004 -0.00001 114 2S 0.00000 0.06205 0.00927 0.00006 0.00000 115 19 H 1S 0.00669 0.01092 0.03281 0.05179 0.00454 116 2S 0.00458 0.00697 0.00759 0.05203 0.00491 117 20 H 1S 0.04647 0.00832 0.03335 0.02747 0.03152 118 2S 0.02971 0.00532 0.00780 0.02658 0.03124 106 107 108 109 110 106 3PZ 0.08767 107 4XX 0.00000 0.00126 108 4YY 0.00000 -0.00001 0.00109 109 4ZZ 0.00000 -0.00019 -0.00021 0.00187 110 4XY 0.00000 0.00000 0.00000 0.00000 0.00127 111 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 18 H 1S 0.06278 -0.00085 -0.00096 0.00756 0.00000 114 2S 0.06309 -0.00243 -0.00256 0.00680 0.00000 115 19 H 1S 0.00678 0.00478 -0.00084 -0.00078 0.00109 116 2S 0.00656 0.00465 -0.00171 -0.00178 0.00027 117 20 H 1S 0.00531 0.00058 0.00129 -0.00084 0.00354 118 2S 0.00512 0.00063 0.00201 -0.00199 0.00077 111 112 113 114 115 111 4XZ 0.00040 112 4YZ 0.00000 0.00048 113 18 H 1S 0.00002 0.00000 0.21149 114 2S 0.00001 0.00000 0.11071 0.15227 115 19 H 1S 0.00136 0.00017 -0.00042 -0.00659 0.21214 116 2S 0.00029 0.00003 -0.00649 -0.01837 0.11056 117 20 H 1S 0.00049 0.00070 -0.00043 -0.00656 -0.00044 118 2S 0.00010 0.00014 -0.00657 -0.01825 -0.00629 116 117 118 116 2S 0.14903 117 20 H 1S -0.00645 0.21271 118 2S -0.01726 0.10859 0.14436 Gross orbital populations: 1 1 1 C 1S 1.99193 2 2S 0.67823 3 2PX 0.70403 4 2PY 0.70460 5 2PZ 0.70990 6 3S 0.63653 7 3PX 0.31906 8 3PY 0.32181 9 3PZ 0.34823 10 4XX 0.00299 11 4YY 0.00328 12 4ZZ 0.00687 13 4XY 0.00601 14 4XZ 0.00409 15 4YZ 0.00434 16 2 C 1S 1.99236 17 2S 0.68181 18 2PX 0.68745 19 2PY 0.68316 20 2PZ 0.70602 21 3S 0.56155 22 3PX 0.22839 23 3PY 0.21874 24 3PZ 0.28308 25 4XX -0.00323 26 4YY -0.00339 27 4ZZ 0.00838 28 4XY 0.01084 29 4XZ 0.00486 30 4YZ 0.00506 31 3 C 1S 1.99215 32 2S 0.68143 33 2PX 0.69304 34 2PY 0.69977 35 2PZ 0.70404 36 3S 0.59593 37 3PX 0.23714 38 3PY 0.29759 39 3PZ 0.31253 40 4XX -0.00284 41 4YY 0.00463 42 4ZZ 0.00766 43 4XY 0.00720 44 4XZ 0.00497 45 4YZ 0.00326 46 4 C 1S 1.99210 47 2S 0.67976 48 2PX 0.68682 49 2PY 0.70477 50 2PZ 0.70829 51 3S 0.59292 52 3PX 0.24362 53 3PY 0.30322 54 3PZ 0.31624 55 4XX -0.00361 56 4YY 0.00480 57 4ZZ 0.00786 58 4XY 0.00735 59 4XZ 0.00491 60 4YZ 0.00396 61 5 C 1S 1.99188 62 2S 0.67727 63 2PX 0.69872 64 2PY 0.70934 65 2PZ 0.71098 66 3S 0.63503 67 3PX 0.30228 68 3PY 0.34182 69 3PZ 0.34694 70 4XX -0.00008 71 4YY 0.00479 72 4ZZ 0.00712 73 4XY 0.00799 74 4XZ 0.00411 75 4YZ 0.00360 76 6 H 1S 0.52739 77 2S 0.33440 78 7 H 1S 0.52757 79 2S 0.33389 80 8 H 1S 0.52654 81 2S 0.33572 82 9 H 1S 0.53484 83 2S 0.34655 84 10 H 1S 0.53190 85 2S 0.34467 86 11 H 1S 0.53066 87 2S 0.34737 88 12 H 1S 0.53120 89 2S 0.33995 90 13 H 1S 0.53239 91 2S 0.33291 92 14 H 1S 0.52699 93 2S 0.33221 94 15 H 1S 0.52689 95 2S 0.33189 96 16 H 1S 0.52718 97 2S 0.33206 98 17 C 1S 1.99191 99 2S 0.67740 100 2PX 0.71205 101 2PY 0.70067 102 2PZ 0.70710 103 3S 0.63684 104 3PX 0.34778 105 3PY 0.29911 106 3PZ 0.34428 107 4XX 0.00494 108 4YY -0.00098 109 4ZZ 0.00693 110 4XY 0.00948 111 4XZ 0.00301 112 4YZ 0.00401 113 18 H 1S 0.52631 114 2S 0.33675 115 19 H 1S 0.52725 116 2S 0.33393 117 20 H 1S 0.52821 118 2S 0.32756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.110843 0.378409 -0.046630 0.004017 -0.000134 0.367912 2 C 0.378409 4.835334 0.390287 -0.032827 0.003571 -0.028381 3 C -0.046630 0.390287 5.008556 0.386898 -0.041785 0.004711 4 C 0.004017 -0.032827 0.386898 4.959471 0.370597 -0.000140 5 C -0.000134 0.003571 -0.041785 0.370597 5.067186 0.000002 6 H 0.367912 -0.028381 0.004711 -0.000140 0.000002 0.583118 7 H 0.369587 -0.029785 -0.004304 0.000006 -0.000003 -0.030313 8 H 0.371720 -0.033983 -0.006001 0.000016 0.000000 -0.032059 9 H -0.046113 0.378613 -0.048862 -0.005551 0.000029 -0.003428 10 H -0.004868 -0.037518 0.369052 -0.042092 -0.003839 0.000029 11 H -0.003929 -0.037632 0.364776 -0.040533 -0.002849 -0.000088 12 H 0.000072 -0.003613 -0.041793 0.376299 -0.038747 0.000000 13 H 0.000015 -0.004650 -0.037877 0.376788 -0.038304 0.000003 14 H -0.000005 -0.000018 -0.004661 -0.034733 0.377158 0.000000 15 H 0.000001 0.000057 -0.004287 -0.034879 0.377406 0.000000 16 H 0.000002 -0.000125 0.004067 -0.027662 0.371477 0.000000 17 C -0.054427 0.381019 -0.048010 -0.004323 0.000146 -0.003672 18 H -0.005196 -0.034863 -0.005931 -0.000357 -0.000026 -0.000224 19 H -0.004500 -0.029940 0.004897 0.000108 0.000000 0.004372 20 H 0.005125 -0.028874 -0.004598 0.001937 -0.000096 -0.000045 7 8 9 10 11 12 1 C 0.369587 0.371720 -0.046113 -0.004868 -0.003929 0.000072 2 C -0.029785 -0.033983 0.378613 -0.037518 -0.037632 -0.003613 3 C -0.004304 -0.006001 -0.048862 0.369052 0.364776 -0.041793 4 C 0.000006 0.000016 -0.005551 -0.042092 -0.040533 0.376299 5 C -0.000003 0.000000 0.000029 -0.003839 -0.002849 -0.038747 6 H -0.030313 -0.032059 -0.003428 0.000029 -0.000088 0.000000 7 H 0.581132 -0.031668 -0.003334 0.005367 -0.000270 -0.000004 8 H -0.031668 0.584719 0.005884 -0.000289 0.004827 0.000009 9 H -0.003334 0.005884 0.644436 -0.003540 0.006607 0.006209 10 H 0.005367 -0.000289 -0.003540 0.622509 -0.039712 -0.004937 11 H -0.000270 0.004827 0.006607 -0.039712 0.624750 0.006070 12 H -0.000004 0.000009 0.006209 -0.004937 0.006070 0.614108 13 H 0.000001 0.000001 -0.000274 0.005899 -0.005689 -0.040378 14 H 0.000000 0.000000 0.000002 0.005436 -0.000378 -0.004551 15 H 0.000000 -0.000001 0.000009 -0.000400 0.004692 0.005277 16 H 0.000000 0.000000 0.000000 0.000008 -0.000048 -0.002689 17 C 0.005297 -0.005538 -0.048665 0.005678 -0.008257 -0.000683 18 H -0.000048 0.004880 0.005946 -0.000008 0.005748 0.000078 19 H -0.000016 -0.000223 -0.003182 -0.000171 -0.000036 -0.000030 20 H -0.000185 -0.000038 -0.003404 -0.000044 -0.000021 0.000448 13 14 15 16 17 18 1 C 0.000015 -0.000005 0.000001 0.000002 -0.054427 -0.005196 2 C -0.004650 -0.000018 0.000057 -0.000125 0.381019 -0.034863 3 C -0.037877 -0.004661 -0.004287 0.004067 -0.048010 -0.005931 4 C 0.376788 -0.034733 -0.034879 -0.027662 -0.004323 -0.000357 5 C -0.038304 0.377158 0.377406 0.371477 0.000146 -0.000026 6 H 0.000003 0.000000 0.000000 0.000000 -0.003672 -0.000224 7 H 0.000001 0.000000 0.000000 0.000000 0.005297 -0.000048 8 H 0.000001 0.000000 -0.000001 0.000000 -0.005538 0.004880 9 H -0.000274 0.000002 0.000009 0.000000 -0.048665 0.005946 10 H 0.005899 0.005436 -0.000400 0.000008 0.005678 -0.000008 11 H -0.005689 -0.000378 0.004692 -0.000048 -0.008257 0.005748 12 H -0.040378 -0.004551 0.005277 -0.002689 -0.000683 0.000078 13 H 0.605820 0.005195 -0.004532 -0.002527 0.002436 0.000305 14 H 0.005195 0.580056 -0.032922 -0.031379 0.000001 0.000000 15 H -0.004532 -0.032922 0.579772 -0.031417 -0.000011 0.000001 16 H -0.002527 -0.031379 -0.031417 0.579523 0.000004 0.000000 17 C 0.002436 0.000001 -0.000011 0.000004 5.111879 0.371251 18 H 0.000305 0.000000 0.000001 0.000000 0.371251 0.585189 19 H -0.000091 0.000000 0.000000 0.000000 0.370008 -0.031869 20 H 0.003157 0.000001 0.000008 0.000005 0.370400 -0.031809 19 20 1 C -0.004500 0.005125 2 C -0.029940 -0.028874 3 C 0.004897 -0.004598 4 C 0.000108 0.001937 5 C 0.000000 -0.000096 6 H 0.004372 -0.000045 7 H -0.000016 -0.000185 8 H -0.000223 -0.000038 9 H -0.003182 -0.003404 10 H -0.000171 -0.000044 11 H -0.000036 -0.000021 12 H -0.000030 0.000448 13 H -0.000091 0.003157 14 H 0.000000 0.000001 15 H 0.000000 0.000008 16 H 0.000000 0.000005 17 C 0.370008 0.370400 18 H -0.031869 -0.031809 19 H 0.582291 -0.030439 20 H -0.030439 0.574244 Mulliken atomic charges: 1 1 C -0.441901 2 C -0.065080 3 C -0.238506 4 C -0.253038 5 C -0.441788 6 H 0.138204 7 H 0.138542 8 H 0.137746 9 H 0.118617 10 H 0.123439 11 H 0.121973 12 H 0.128854 13 H 0.134702 14 H 0.140797 15 H 0.141225 16 H 0.140762 17 C -0.444533 18 H 0.136935 19 H 0.138823 20 H 0.144227 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.027410 2 C 0.053537 3 C 0.006906 4 C 0.010518 5 C -0.019004 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.024547 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.072731 2 C 0.148337 3 C 0.096735 4 C 0.124206 5 C 0.096676 6 H -0.041389 7 H -0.032753 8 H -0.027469 9 H -0.081141 10 H -0.059151 11 H -0.053467 12 H -0.058320 13 H -0.050225 14 H -0.032448 15 H -0.030851 16 H -0.044711 17 C 0.059245 18 H -0.026603 19 H -0.034574 20 H -0.024828 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.028880 2 C 0.067195 3 C -0.015884 4 C 0.015661 5 C -0.011334 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.026759 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 908.6087 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0155 Y= 0.0333 Z= -0.0786 Tot= 0.0868 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1044 YY= -41.7321 ZZ= -41.1470 XY= -0.0399 XZ= -0.0411 YZ= 0.1563 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4432 YY= -0.0709 ZZ= 0.5142 XY= -0.0399 XZ= -0.0411 YZ= 0.1563 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6528 YYY= -0.7598 ZZZ= 0.8669 XYY= -1.5380 XXY= 1.9077 XXZ= -1.5460 XZZ= -0.0296 YZZ= -0.1023 YYZ= -1.1228 XYZ= -0.3626 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -914.3050 YYYY= -249.6495 ZZZZ= -97.0391 XXXY= 0.0880 XXXZ= -0.9787 YYYX= -0.8329 YYYZ= 1.4457 ZZZX= 0.3761 ZZZY= -0.2458 XXYY= -195.5405 XXZZ= -168.0431 YYZZ= -59.5610 XXYZ= -0.6078 YYXZ= -0.2263 ZZXY= -0.1479 N-N= 2.525577051559D+02 E-N=-1.052034610101D+03 KE= 2.346281821289D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.18308 15.88865 2 (A)--O -10.17578 15.88521 3 (A)--O -10.17246 15.88537 4 (A)--O -10.17016 15.88276 5 (A)--O -10.16811 15.88306 6 (A)--O -10.16810 15.88201 7 (A)--O -0.80550 1.30294 8 (A)--O -0.75519 1.34273 9 (A)--O -0.67622 1.32577 10 (A)--O -0.66929 1.37250 11 (A)--O -0.58796 1.32940 12 (A)--O -0.55161 1.19994 13 (A)--O -0.46603 0.89056 14 (A)--O -0.43951 0.94101 15 (A)--O -0.43384 0.96952 16 (A)--O -0.41201 1.03180 17 (A)--O -0.39199 1.04676 18 (A)--O -0.37764 1.00964 19 (A)--O -0.37402 1.08585 20 (A)--O -0.35932 1.13565 21 (A)--O -0.34333 1.15346 22 (A)--O -0.32925 1.12309 23 (A)--O -0.31445 1.11234 24 (A)--O -0.31138 1.24427 25 (A)--O -0.30444 1.38980 26 (A)--V 0.08741 0.89523 27 (A)--V 0.11080 0.94340 28 (A)--V 0.12372 0.85593 29 (A)--V 0.13033 0.93759 30 (A)--V 0.14993 0.98518 31 (A)--V 0.15866 1.09875 32 (A)--V 0.16475 0.96225 33 (A)--V 0.16978 1.05227 34 (A)--V 0.17940 1.03332 35 (A)--V 0.18661 0.98651 36 (A)--V 0.19451 0.97643 37 (A)--V 0.19903 0.98669 38 (A)--V 0.21730 1.04203 39 (A)--V 0.22072 1.03407 40 (A)--V 0.23743 1.56815 41 (A)--V 0.25187 1.40598 42 (A)--V 0.26761 1.53275 43 (A)--V 0.27450 1.39142 44 (A)--V 0.28681 1.52243 45 (A)--V 0.49574 1.65722 46 (A)--V 0.51295 1.70782 47 (A)--V 0.52151 1.81537 48 (A)--V 0.52447 1.74673 49 (A)--V 0.53652 1.71238 50 (A)--V 0.56102 1.69783 51 (A)--V 0.58363 1.90716 52 (A)--V 0.63040 2.37176 53 (A)--V 0.65726 2.46416 54 (A)--V 0.67822 2.63138 55 (A)--V 0.69170 2.18639 56 (A)--V 0.71859 2.28333 57 (A)--V 0.72983 2.35231 58 (A)--V 0.74489 2.33163 59 (A)--V 0.80745 2.50173 60 (A)--V 0.81563 2.52336 61 (A)--V 0.85668 2.51622 62 (A)--V 0.86919 2.59611 63 (A)--V 0.88638 2.52101 64 (A)--V 0.89958 2.57823 65 (A)--V 0.90311 2.52888 66 (A)--V 0.90745 2.60058 67 (A)--V 0.91673 2.37687 68 (A)--V 0.92241 2.46416 69 (A)--V 0.94287 2.56576 70 (A)--V 0.95322 2.57994 71 (A)--V 0.96873 2.61479 72 (A)--V 0.97036 2.60176 73 (A)--V 0.97264 2.14990 74 (A)--V 0.99829 2.57386 75 (A)--V 1.01140 2.42597 76 (A)--V 1.03438 2.45437 77 (A)--V 1.10312 2.20130 78 (A)--V 1.27633 2.33079 79 (A)--V 1.40884 2.53850 80 (A)--V 1.43319 2.58688 81 (A)--V 1.44492 2.42005 82 (A)--V 1.46320 2.42292 83 (A)--V 1.54729 2.73795 84 (A)--V 1.61267 2.62273 85 (A)--V 1.69320 2.86716 86 (A)--V 1.73432 2.91124 87 (A)--V 1.79057 3.03764 88 (A)--V 1.83990 2.96739 89 (A)--V 1.84508 3.06473 90 (A)--V 1.91002 3.29543 91 (A)--V 1.93407 3.18328 92 (A)--V 1.96618 3.30305 93 (A)--V 1.98386 3.24140 94 (A)--V 2.00320 3.32263 95 (A)--V 2.02057 3.32192 96 (A)--V 2.04083 3.34247 97 (A)--V 2.10146 3.40469 98 (A)--V 2.13962 3.44737 99 (A)--V 2.21114 3.55301 100 (A)--V 2.24161 3.59361 101 (A)--V 2.24919 3.60675 102 (A)--V 2.26291 3.61819 103 (A)--V 2.33382 3.69203 104 (A)--V 2.35721 3.70826 105 (A)--V 2.37878 3.72514 106 (A)--V 2.44821 3.83730 107 (A)--V 2.51804 4.06530 108 (A)--V 2.53293 3.87470 109 (A)--V 2.59275 4.17506 110 (A)--V 2.68791 4.27600 111 (A)--V 2.76853 4.31280 112 (A)--V 2.80163 4.34105 113 (A)--V 4.12371 10.16569 114 (A)--V 4.21504 10.25510 115 (A)--V 4.29134 10.29579 116 (A)--V 4.33823 10.35065 117 (A)--V 4.46893 10.40409 118 (A)--V 4.59379 10.49147 Total kinetic energy from orbitals= 2.346281821289D+02 Exact polarizability: 74.308 -0.104 62.666 -0.016 0.022 58.398 Approx polarizability: 85.690 0.194 84.677 0.039 0.311 85.959 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002233 -0.000006841 -0.000002592 2 6 0.000004116 0.000002787 -0.000007173 3 6 -0.000000016 0.000002401 0.000005789 4 6 -0.000003783 -0.000005032 0.000009945 5 6 -0.000007888 0.000008686 0.000004547 6 1 0.000007229 -0.000005775 -0.000008557 7 1 0.000006421 -0.000006864 -0.000002084 8 1 0.000003838 -0.000001003 -0.000005947 9 1 0.000007592 -0.000008705 -0.000001436 10 1 -0.000001435 -0.000005374 0.000003823 11 1 -0.000002460 0.000005163 -0.000000549 12 1 -0.000000438 0.000003070 0.000002988 13 1 -0.000003256 0.000003355 0.000001118 14 1 -0.000006812 -0.000004206 0.000010938 15 1 -0.000003195 0.000004937 0.000008878 16 1 -0.000007955 0.000004217 0.000015206 17 6 0.000001251 -0.000002865 -0.000008289 18 1 -0.000000111 0.000003069 -0.000006678 19 1 0.000006285 0.000002885 -0.000010096 20 1 -0.000001617 0.000006093 -0.000009833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015206 RMS 0.000005856 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. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 252.5577051559 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 The nuclear repulsion energy is now 252.5577051559 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) = -237.084903344 A.U. after 8 cycles Convg = 0.7564D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 118 NBasis= 118 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 118 NOA= 25 NOB= 25 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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. Inv2: IOpt= 1 Iter= 1 AM= 6.49D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 65.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18605 -10.17406 -10.17221 -10.17179 -10.17157 Alpha occ. eigenvalues -- -10.16211 -0.80669 -0.75287 -0.68095 -0.66707 Alpha occ. eigenvalues -- -0.58510 -0.55323 -0.46594 -0.43880 -0.43591 Alpha occ. eigenvalues -- -0.41188 -0.38988 -0.38250 -0.37174 -0.35928 Alpha occ. eigenvalues -- -0.34272 -0.32778 -0.31457 -0.31159 -0.30422 Alpha virt. eigenvalues -- 0.08518 0.11437 0.12322 0.13137 0.14608 Alpha virt. eigenvalues -- 0.15527 0.16321 0.17119 0.18442 0.18521 Alpha virt. eigenvalues -- 0.19503 0.20147 0.21682 0.22147 0.23584 Alpha virt. eigenvalues -- 0.25074 0.26837 0.27440 0.28785 0.49570 Alpha virt. eigenvalues -- 0.51116 0.51970 0.52346 0.53608 0.56690 Alpha virt. eigenvalues -- 0.58575 0.62859 0.65887 0.68015 0.69285 Alpha virt. eigenvalues -- 0.71820 0.72641 0.74276 0.80880 0.81460 Alpha virt. eigenvalues -- 0.85489 0.87016 0.88771 0.89866 0.90435 Alpha virt. eigenvalues -- 0.90718 0.91658 0.92021 0.94409 0.95326 Alpha virt. eigenvalues -- 0.96849 0.96929 0.97198 0.99978 1.01213 Alpha virt. eigenvalues -- 1.03406 1.10440 1.27773 1.40890 1.43196 Alpha virt. eigenvalues -- 1.44483 1.46266 1.55005 1.61147 1.69324 Alpha virt. eigenvalues -- 1.73341 1.78806 1.83956 1.84630 1.91013 Alpha virt. eigenvalues -- 1.93534 1.96676 1.98780 2.00148 2.01947 Alpha virt. eigenvalues -- 2.04167 2.09816 2.13890 2.21311 2.24143 Alpha virt. eigenvalues -- 2.24709 2.25864 2.33742 2.36016 2.38197 Alpha virt. eigenvalues -- 2.44708 2.51527 2.53074 2.59636 2.68682 Alpha virt. eigenvalues -- 2.76742 2.80227 4.12442 4.21637 4.28627 Alpha virt. eigenvalues -- 4.34085 4.47079 4.59228 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.115886 0.376847 -0.046509 0.003989 -0.000134 0.365101 2 C 0.376847 4.836907 0.390475 -0.032994 0.003590 -0.028666 3 C -0.046509 0.390475 5.008147 0.386904 -0.041889 0.004756 4 C 0.003989 -0.032994 0.386904 4.958809 0.371586 -0.000141 5 C -0.000134 0.003590 -0.041889 0.371586 5.062253 0.000002 6 H 0.365101 -0.028666 0.004756 -0.000141 0.000002 0.596978 7 H 0.369948 -0.029478 -0.004091 0.000005 -0.000003 -0.031011 8 H 0.371054 -0.033732 -0.005826 0.000014 0.000000 -0.033039 9 H -0.046571 0.378425 -0.048196 -0.005297 0.000027 -0.003452 10 H -0.005015 -0.037895 0.369304 -0.041419 -0.003604 0.000036 11 H -0.004085 -0.038137 0.364934 -0.040059 -0.002645 -0.000089 12 H 0.000077 -0.003776 -0.042268 0.376491 -0.038193 0.000000 13 H 0.000011 -0.004819 -0.038351 0.376766 -0.037824 0.000004 14 H -0.000005 -0.000016 -0.004867 -0.034949 0.377876 0.000000 15 H 0.000001 0.000063 -0.004466 -0.035201 0.377907 0.000000 16 H 0.000002 -0.000125 0.004039 -0.027416 0.373540 0.000000 17 C -0.054561 0.380637 -0.047811 -0.004247 0.000141 -0.003710 18 H -0.005287 -0.034779 -0.005805 -0.000346 -0.000026 -0.000228 19 H -0.004692 -0.030404 0.004924 0.000109 0.000000 0.004532 20 H 0.005120 -0.028474 -0.004511 0.002079 -0.000101 -0.000050 7 8 9 10 11 12 1 C 0.369948 0.371054 -0.046571 -0.005015 -0.004085 0.000077 2 C -0.029478 -0.033732 0.378425 -0.037895 -0.038137 -0.003776 3 C -0.004091 -0.005826 -0.048196 0.369304 0.364934 -0.042268 4 C 0.000005 0.000014 -0.005297 -0.041419 -0.040059 0.376491 5 C -0.000003 0.000000 0.000027 -0.003604 -0.002645 -0.038193 6 H -0.031011 -0.033039 -0.003452 0.000036 -0.000089 0.000000 7 H 0.580109 -0.031584 -0.003304 0.005317 -0.000270 -0.000004 8 H -0.031584 0.587471 0.005921 -0.000280 0.004834 0.000009 9 H -0.003304 0.005921 0.644544 -0.003585 0.006606 0.006223 10 H 0.005317 -0.000280 -0.003585 0.620404 -0.039620 -0.004937 11 H -0.000270 0.004834 0.006606 -0.039620 0.624557 0.006061 12 H -0.000004 0.000009 0.006223 -0.004937 0.006061 0.613419 13 H 0.000001 0.000001 -0.000294 0.005895 -0.005710 -0.040438 14 H 0.000000 0.000000 0.000002 0.005411 -0.000383 -0.004539 15 H 0.000000 -0.000001 0.000009 -0.000408 0.004673 0.005242 16 H 0.000000 0.000000 0.000000 0.000003 -0.000049 -0.002691 17 C 0.005311 -0.005528 -0.048845 0.005696 -0.008440 -0.000693 18 H -0.000049 0.004966 0.005961 -0.000010 0.005708 0.000077 19 H -0.000021 -0.000224 -0.003217 -0.000173 -0.000036 -0.000031 20 H -0.000182 -0.000040 -0.003360 -0.000032 -0.000014 0.000439 13 14 15 16 17 18 1 C 0.000011 -0.000005 0.000001 0.000002 -0.054561 -0.005287 2 C -0.004819 -0.000016 0.000063 -0.000125 0.380637 -0.034779 3 C -0.038351 -0.004867 -0.004466 0.004039 -0.047811 -0.005805 4 C 0.376766 -0.034949 -0.035201 -0.027416 -0.004247 -0.000346 5 C -0.037824 0.377876 0.377907 0.373540 0.000141 -0.000026 6 H 0.000004 0.000000 0.000000 0.000000 -0.003710 -0.000228 7 H 0.000001 0.000000 0.000000 0.000000 0.005311 -0.000049 8 H 0.000001 0.000000 -0.000001 0.000000 -0.005528 0.004966 9 H -0.000294 0.000002 0.000009 0.000000 -0.048845 0.005961 10 H 0.005895 0.005411 -0.000408 0.000003 0.005696 -0.000010 11 H -0.005710 -0.000383 0.004673 -0.000049 -0.008440 0.005708 12 H -0.040438 -0.004539 0.005242 -0.002691 -0.000693 0.000077 13 H 0.606259 0.005160 -0.004528 -0.002537 0.002333 0.000303 14 H 0.005160 0.576136 -0.032663 -0.030442 0.000001 0.000000 15 H -0.004528 -0.032663 0.577044 -0.030567 -0.000012 0.000001 16 H -0.002537 -0.030442 -0.030567 0.567001 0.000004 0.000000 17 C 0.002333 0.000001 -0.000012 0.000004 5.113121 0.371016 18 H 0.000303 0.000000 0.000001 0.000000 0.371016 0.586490 19 H -0.000080 0.000000 0.000000 0.000000 0.367469 -0.032799 20 H 0.003182 0.000001 0.000008 0.000005 0.371917 -0.031254 19 20 1 C -0.004692 0.005120 2 C -0.030404 -0.028474 3 C 0.004924 -0.004511 4 C 0.000109 0.002079 5 C 0.000000 -0.000101 6 H 0.004532 -0.000050 7 H -0.000021 -0.000182 8 H -0.000224 -0.000040 9 H -0.003217 -0.003360 10 H -0.000173 -0.000032 11 H -0.000036 -0.000014 12 H -0.000031 0.000439 13 H -0.000080 0.003182 14 H 0.000000 0.000001 15 H 0.000000 0.000008 16 H 0.000000 0.000005 17 C 0.367469 0.371917 18 H -0.032799 -0.031254 19 H 0.595354 -0.030745 20 H -0.030745 0.566758 Mulliken atomic charges: 1 1 C -0.441178 2 C -0.063649 3 C -0.238892 4 C -0.254682 5 C -0.442504 6 H 0.128977 7 H 0.139306 8 H 0.135984 9 H 0.118404 10 H 0.124910 11 H 0.122164 12 H 0.129531 13 H 0.134668 14 H 0.143276 15 H 0.142898 16 H 0.149232 17 C -0.443797 18 H 0.136061 19 H 0.130035 20 H 0.149255 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.036911 2 C 0.054755 3 C 0.008183 4 C 0.009517 5 C -0.007096 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.028446 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.075313 2 C 0.146774 3 C 0.096681 4 C 0.125205 5 C 0.093442 6 H -0.050098 7 H -0.032590 8 H -0.029286 9 H -0.080830 10 H -0.057902 11 H -0.053390 12 H -0.058148 13 H -0.051148 14 H -0.029785 15 H -0.028778 16 H -0.035977 17 C 0.060757 18 H -0.027514 19 H -0.042347 20 H -0.020381 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.036661 2 C 0.065944 3 C -0.014611 4 C 0.015910 5 C -0.001098 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.029484 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 908.5901 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3725 Y= 0.0336 Z= -0.0784 Tot= 0.3822 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0748 YY= -41.7347 ZZ= -41.1491 XY= -0.0522 XZ= -0.0171 YZ= 0.1546 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4219 YY= -0.0819 ZZ= 0.5038 XY= -0.0522 XZ= -0.0171 YZ= 0.1546 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.8380 YYY= -0.7638 ZZZ= 0.8623 XYY= -2.0830 XXY= 1.9219 XXZ= -1.4768 XZZ= -0.3119 YZZ= -0.1012 YYZ= -1.1513 XYZ= -0.3239 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -911.1557 YYYY= -249.5781 ZZZZ= -97.0401 XXXY= 0.1334 XXXZ= -0.5583 YYYX= -0.9520 YYYZ= 1.4478 ZZZX= 0.3203 ZZZY= -0.2544 XXYY= -196.1089 XXZZ= -167.9965 YYZZ= -59.5912 XXYZ= -0.6743 YYXZ= -0.2085 ZZXY= -0.1257 N-N= 2.525577051559D+02 E-N=-1.052035179119D+03 KE= 2.346281559229D+02 Exact polarizability: 74.356 -0.045 62.635 -0.070 0.022 58.398 Approx polarizability: 85.769 0.270 84.634 -0.032 0.309 85.967 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071182 -0.000017303 -0.000046076 2 6 -0.000259119 -0.000080526 0.000054478 3 6 -0.000069887 0.000017498 0.000004218 4 6 -0.000174136 0.000059409 -0.000086638 5 6 -0.000074080 -0.000063387 0.000060888 6 1 0.000357854 0.000085317 -0.000136690 7 1 -0.000074648 0.000004777 0.000040254 8 1 -0.000072284 -0.000039154 0.000075119 9 1 0.000020728 0.000002146 0.000022757 10 1 0.000017584 0.000062408 0.000022895 11 1 0.000023526 -0.000024976 0.000003720 12 1 0.000035666 -0.000009027 -0.000010673 13 1 0.000004832 0.000050294 0.000030827 14 1 -0.000050694 0.000140045 0.000000277 15 1 -0.000053580 0.000056441 -0.000077215 16 1 0.000286678 -0.000167130 0.000104325 17 6 -0.000105800 0.000017272 -0.000044188 18 1 -0.000096940 0.000008464 0.000030409 19 1 0.000311178 0.000109792 -0.000128196 20 1 0.000044304 -0.000212360 0.000079511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357854 RMS 0.000107011 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. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 252.5577051559 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 The nuclear repulsion energy is now 252.5577051559 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) = -237.084880220 A.U. after 8 cycles Convg = 0.7689D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 118 NBasis= 118 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 118 NOA= 25 NOB= 25 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.26D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 65.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18013 -10.17993 -10.17823 -10.17323 -10.16401 Alpha occ. eigenvalues -- -10.16218 -0.80485 -0.75735 -0.67243 -0.67065 Alpha occ. eigenvalues -- -0.59090 -0.54973 -0.46706 -0.44085 -0.43178 Alpha occ. eigenvalues -- -0.41302 -0.39336 -0.37656 -0.37277 -0.35987 Alpha occ. eigenvalues -- -0.34351 -0.33150 -0.31307 -0.31025 -0.30407 Alpha virt. eigenvalues -- 0.08785 0.10746 0.12348 0.12881 0.15158 Alpha virt. eigenvalues -- 0.16230 0.16517 0.16878 0.17460 0.18663 Alpha virt. eigenvalues -- 0.19306 0.20154 0.21759 0.22110 0.23857 Alpha virt. eigenvalues -- 0.25310 0.26717 0.27508 0.28653 0.49524 Alpha virt. eigenvalues -- 0.51405 0.52103 0.52803 0.53660 0.55526 Alpha virt. eigenvalues -- 0.58183 0.63220 0.65549 0.67676 0.69035 Alpha virt. eigenvalues -- 0.71896 0.73335 0.74729 0.80591 0.81641 Alpha virt. eigenvalues -- 0.85811 0.86756 0.88336 0.89678 0.90280 Alpha virt. eigenvalues -- 0.90863 0.91788 0.92673 0.94225 0.95224 Alpha virt. eigenvalues -- 0.96778 0.97172 0.97362 0.99898 1.01107 Alpha virt. eigenvalues -- 1.03520 1.10189 1.27488 1.40868 1.43423 Alpha virt. eigenvalues -- 1.44341 1.46541 1.54460 1.61384 1.69310 Alpha virt. eigenvalues -- 1.73519 1.79292 1.84041 1.84378 1.90936 Alpha virt. eigenvalues -- 1.93303 1.96512 1.98027 2.00494 2.02166 Alpha virt. eigenvalues -- 2.04020 2.10476 2.14047 2.20895 2.23922 Alpha virt. eigenvalues -- 2.25344 2.26750 2.33022 2.35433 2.37565 Alpha virt. eigenvalues -- 2.44951 2.52083 2.53517 2.58908 2.68884 Alpha virt. eigenvalues -- 2.76977 2.80113 4.12248 4.21397 4.29641 Alpha virt. eigenvalues -- 4.33569 4.46706 4.59541 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.106341 0.379700 -0.046743 0.004045 -0.000134 0.370441 2 C 0.379700 4.834486 0.389735 -0.032661 0.003551 -0.028080 3 C -0.046743 0.389735 5.009701 0.386595 -0.041686 0.004665 4 C 0.004045 -0.032661 0.386595 4.960890 0.369220 -0.000139 5 C -0.000134 0.003551 -0.041686 0.369220 5.072807 0.000002 6 H 0.370441 -0.028080 0.004665 -0.000139 0.000002 0.569613 7 H 0.369224 -0.030096 -0.004514 0.000006 -0.000003 -0.029622 8 H 0.372365 -0.034232 -0.006170 0.000019 0.000000 -0.031093 9 H -0.045658 0.378774 -0.049527 -0.005803 0.000032 -0.003402 10 H -0.004717 -0.037140 0.368754 -0.042771 -0.004071 0.000023 11 H -0.003770 -0.037119 0.364568 -0.041010 -0.003050 -0.000088 12 H 0.000067 -0.003443 -0.041322 0.376071 -0.039302 0.000000 13 H 0.000019 -0.004484 -0.037405 0.376774 -0.038786 0.000003 14 H -0.000005 -0.000019 -0.004447 -0.034515 0.376403 0.000000 15 H 0.000001 0.000051 -0.004102 -0.034555 0.376880 0.000000 16 H 0.000002 -0.000125 0.004093 -0.027893 0.369169 0.000000 17 C -0.054286 0.381317 -0.048197 -0.004403 0.000151 -0.003635 18 H -0.005109 -0.034944 -0.006054 -0.000368 -0.000027 -0.000221 19 H -0.004315 -0.029475 0.004868 0.000106 0.000000 0.004218 20 H 0.005131 -0.029284 -0.004688 0.001799 -0.000090 -0.000040 7 8 9 10 11 12 1 C 0.369224 0.372365 -0.045658 -0.004717 -0.003770 0.000067 2 C -0.030096 -0.034232 0.378774 -0.037140 -0.037119 -0.003443 3 C -0.004514 -0.006170 -0.049527 0.368754 0.364568 -0.041322 4 C 0.000006 0.000019 -0.005803 -0.042771 -0.041010 0.376071 5 C -0.000003 0.000000 0.000032 -0.004071 -0.003050 -0.039302 6 H -0.029622 -0.031093 -0.003402 0.000023 -0.000088 0.000000 7 H 0.582144 -0.031755 -0.003368 0.005424 -0.000269 -0.000004 8 H -0.031755 0.581980 0.005849 -0.000300 0.004824 0.000009 9 H -0.003368 0.005849 0.644345 -0.003499 0.006611 0.006204 10 H 0.005424 -0.000300 -0.003499 0.624653 -0.039818 -0.004942 11 H -0.000269 0.004824 0.006611 -0.039818 0.624976 0.006082 12 H -0.000004 0.000009 0.006204 -0.004942 0.006082 0.614818 13 H 0.000000 0.000002 -0.000253 0.005906 -0.005673 -0.040329 14 H 0.000000 0.000000 0.000003 0.005468 -0.000374 -0.004567 15 H 0.000000 -0.000001 0.000009 -0.000393 0.004716 0.005314 16 H 0.000000 0.000000 0.000001 0.000013 -0.000046 -0.002686 17 C 0.005285 -0.005553 -0.048501 0.005664 -0.008080 -0.000673 18 H -0.000048 0.004795 0.005932 -0.000007 0.005791 0.000079 19 H -0.000012 -0.000223 -0.003147 -0.000168 -0.000036 -0.000029 20 H -0.000188 -0.000037 -0.003450 -0.000056 -0.000029 0.000458 13 14 15 16 17 18 1 C 0.000019 -0.000005 0.000001 0.000002 -0.054286 -0.005109 2 C -0.004484 -0.000019 0.000051 -0.000125 0.381317 -0.034944 3 C -0.037405 -0.004447 -0.004102 0.004093 -0.048197 -0.006054 4 C 0.376774 -0.034515 -0.034555 -0.027893 -0.004403 -0.000368 5 C -0.038786 0.376403 0.376880 0.369169 0.000151 -0.000027 6 H 0.000003 0.000000 0.000000 0.000000 -0.003635 -0.000221 7 H 0.000000 0.000000 0.000000 0.000000 0.005285 -0.000048 8 H 0.000002 0.000000 -0.000001 0.000000 -0.005553 0.004795 9 H -0.000253 0.000003 0.000009 0.000001 -0.048501 0.005932 10 H 0.005906 0.005468 -0.000393 0.000013 0.005664 -0.000007 11 H -0.005673 -0.000374 0.004716 -0.000046 -0.008080 0.005791 12 H -0.040329 -0.004567 0.005314 -0.002686 -0.000673 0.000079 13 H 0.605395 0.005231 -0.004538 -0.002514 0.002545 0.000308 14 H 0.005231 0.584013 -0.033189 -0.032332 0.000001 0.000000 15 H -0.004538 -0.033189 0.582521 -0.032279 -0.000011 0.000001 16 H -0.002514 -0.032332 -0.032279 0.592361 0.000004 0.000000 17 C 0.002545 0.000001 -0.000011 0.000004 5.110972 0.371486 18 H 0.000308 0.000000 0.000001 0.000000 0.371486 0.583873 19 H -0.000102 0.000000 0.000000 0.000000 0.372328 -0.030949 20 H 0.003150 0.000000 0.000009 0.000005 0.368804 -0.032366 19 20 1 C -0.004315 0.005131 2 C -0.029475 -0.029284 3 C 0.004868 -0.004688 4 C 0.000106 0.001799 5 C 0.000000 -0.000090 6 H 0.004218 -0.000040 7 H -0.000012 -0.000188 8 H -0.000223 -0.000037 9 H -0.003147 -0.003450 10 H -0.000168 -0.000056 11 H -0.000036 -0.000029 12 H -0.000029 0.000458 13 H -0.000102 0.003150 14 H 0.000000 0.000000 15 H 0.000000 0.000009 16 H 0.000000 0.000005 17 C 0.372328 0.368804 18 H -0.030949 -0.032366 19 H 0.569508 -0.030128 20 H -0.030128 0.581805 Mulliken atomic charges: 1 1 C -0.442600 2 C -0.066515 3 C -0.238125 4 C -0.251408 5 C -0.441067 6 H 0.147353 7 H 0.137796 8 H 0.139519 9 H 0.118849 10 H 0.121977 11 H 0.121795 12 H 0.128196 13 H 0.134753 14 H 0.138327 15 H 0.139566 16 H 0.132227 17 C -0.445218 18 H 0.137825 19 H 0.147555 20 H 0.139194 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017931 2 C 0.052334 3 C 0.005646 4 C 0.011541 5 C -0.030946 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.020644 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.070141 2 C 0.149895 3 C 0.096713 4 C 0.123222 5 C 0.099901 6 H -0.032753 7 H -0.032856 8 H -0.025606 9 H -0.081439 10 H -0.060364 11 H -0.053539 12 H -0.058464 13 H -0.049282 14 H -0.035082 15 H -0.032886 16 H -0.053526 17 C 0.057682 18 H -0.025661 19 H -0.026827 20 H -0.029270 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021074 2 C 0.068455 3 C -0.017189 4 C 0.015476 5 C -0.021593 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.024075 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 908.6325 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3413 Y= 0.0326 Z= -0.0786 Tot= 0.3517 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1400 YY= -41.7302 ZZ= -41.1454 XY= -0.0275 XZ= -0.0647 YZ= 0.1583 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4682 YY= -0.0584 ZZ= 0.5265 XY= -0.0275 XZ= -0.0647 YZ= 0.1583 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1417 YYY= -0.7575 ZZZ= 0.8719 XYY= -0.9930 XXY= 1.8902 XXZ= -1.6116 XZZ= 0.2525 YZZ= -0.1034 YYZ= -1.0937 XYZ= -0.4012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -917.5952 YYYY= -249.7277 ZZZZ= -97.0396 XXXY= 0.0501 XXXZ= -1.3957 YYYX= -0.7166 YYYZ= 1.4451 ZZZX= 0.4327 ZZZY= -0.2365 XXYY= -194.9838 XXZZ= -168.0957 YYZZ= -59.5319 XXYZ= -0.5397 YYXZ= -0.2431 ZZXY= -0.1699 N-N= 2.525577051559D+02 E-N=-1.052033645866D+03 KE= 2.346282414289D+02 Exact polarizability: 74.277 -0.164 62.697 0.038 0.021 58.394 Approx polarizability: 85.658 0.116 84.729 0.108 0.310 85.955 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045654 -0.000000018 0.000047290 2 6 0.000282986 0.000080155 -0.000070087 3 6 0.000066093 -0.000023819 0.000015487 4 6 0.000158512 -0.000037948 0.000093548 5 6 0.000091186 0.000070003 -0.000043057 6 1 -0.000329945 -0.000101114 0.000115209 7 1 0.000060826 -0.000019458 -0.000047444 8 1 0.000077889 0.000030744 -0.000081640 9 1 -0.000039972 -0.000021164 -0.000028436 10 1 -0.000032651 -0.000062211 -0.000024341 11 1 -0.000012418 0.000033603 0.000000602 12 1 -0.000031529 0.000008419 0.000014123 13 1 0.000004063 -0.000039577 -0.000024012 14 1 0.000032451 -0.000125644 0.000009920 15 1 0.000056019 -0.000042606 0.000098258 16 1 -0.000318189 0.000201184 -0.000083905 17 6 0.000091854 -0.000034996 0.000037596 18 1 0.000109530 -0.000010989 -0.000040001 19 1 -0.000273061 -0.000119818 0.000109622 20 1 -0.000039297 0.000215256 -0.000098731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329945 RMS 0.000106491 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. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 252.5577051559 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 The nuclear repulsion energy is now 252.5577051559 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) = -237.084846243 A.U. after 8 cycles Convg = 0.9516D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 118 NBasis= 118 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 118 NOA= 25 NOB= 25 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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. Inv2: IOpt= 1 Iter= 1 AM= 4.78D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 65.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18307 -10.17648 -10.17145 -10.17144 -10.16957 Alpha occ. eigenvalues -- -10.16553 -0.80543 -0.75523 -0.67717 -0.66839 Alpha occ. eigenvalues -- -0.58781 -0.55163 -0.46608 -0.43950 -0.43436 Alpha occ. eigenvalues -- -0.41192 -0.39170 -0.37763 -0.37369 -0.35976 Alpha occ. eigenvalues -- -0.34317 -0.32930 -0.31437 -0.31140 -0.30414 Alpha virt. eigenvalues -- 0.08694 0.11125 0.12380 0.12945 0.15012 Alpha virt. eigenvalues -- 0.15869 0.16438 0.16953 0.18055 0.18628 Alpha virt. eigenvalues -- 0.19551 0.19928 0.21711 0.22080 0.23721 Alpha virt. eigenvalues -- 0.25084 0.26785 0.27502 0.28701 0.49591 Alpha virt. eigenvalues -- 0.51276 0.52125 0.52501 0.53585 0.56091 Alpha virt. eigenvalues -- 0.58347 0.63054 0.65758 0.67836 0.69155 Alpha virt. eigenvalues -- 0.71860 0.72962 0.74508 0.80763 0.81660 Alpha virt. eigenvalues -- 0.85516 0.86888 0.88580 0.89945 0.90321 Alpha virt. eigenvalues -- 0.90860 0.91626 0.92291 0.94379 0.95331 Alpha virt. eigenvalues -- 0.96837 0.97045 0.97319 1.00021 1.00941 Alpha virt. eigenvalues -- 1.03311 1.10344 1.27584 1.40917 1.43300 Alpha virt. eigenvalues -- 1.44491 1.46470 1.54738 1.61173 1.69266 Alpha virt. eigenvalues -- 1.73455 1.79019 1.84048 1.84507 1.91012 Alpha virt. eigenvalues -- 1.93395 1.96679 1.98388 2.00415 2.01959 Alpha virt. eigenvalues -- 2.04109 2.10124 2.13906 2.21146 2.24267 Alpha virt. eigenvalues -- 2.24884 2.26269 2.33366 2.35678 2.37885 Alpha virt. eigenvalues -- 2.44837 2.51813 2.53288 2.59279 2.68751 Alpha virt. eigenvalues -- 2.76884 2.80191 4.12371 4.21483 4.29154 Alpha virt. eigenvalues -- 4.33843 4.46866 4.59400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.106410 0.379949 -0.046704 0.004000 -0.000132 0.367426 2 C 0.379949 4.835697 0.390058 -0.032586 0.003562 -0.028759 3 C -0.046704 0.390058 5.006938 0.386046 -0.041801 0.004724 4 C 0.004000 -0.032586 0.386046 4.962411 0.371038 -0.000143 5 C -0.000132 0.003562 -0.041801 0.371038 5.065981 0.000002 6 H 0.367426 -0.028759 0.004724 -0.000143 0.000002 0.585257 7 H 0.371932 -0.029490 -0.004243 0.000012 -0.000003 -0.029719 8 H 0.372339 -0.034215 -0.006013 0.000020 0.000000 -0.032215 9 H -0.045648 0.378397 -0.048612 -0.005633 0.000029 -0.003472 10 H -0.004641 -0.037056 0.371688 -0.041669 -0.003714 0.000034 11 H -0.003827 -0.037789 0.365274 -0.040890 -0.002811 -0.000088 12 H 0.000069 -0.003647 -0.041486 0.375798 -0.038573 0.000000 13 H 0.000012 -0.004723 -0.038223 0.374493 -0.038869 0.000003 14 H -0.000005 -0.000014 -0.004506 -0.034288 0.379284 0.000000 15 H 0.000001 0.000060 -0.004272 -0.035042 0.377621 0.000000 16 H 0.000002 -0.000128 0.004106 -0.028133 0.370036 0.000000 17 C -0.054504 0.379072 -0.047902 -0.004441 0.000145 -0.003851 18 H -0.005016 -0.034485 -0.005819 -0.000355 -0.000026 -0.000225 19 H -0.004413 -0.029826 0.004893 0.000108 0.000000 0.004425 20 H 0.005155 -0.028915 -0.004563 0.001911 -0.000101 -0.000044 7 8 9 10 11 12 1 C 0.371932 0.372339 -0.045648 -0.004641 -0.003827 0.000069 2 C -0.029490 -0.034215 0.378397 -0.037056 -0.037789 -0.003647 3 C -0.004243 -0.006013 -0.048612 0.371688 0.365274 -0.041486 4 C 0.000012 0.000020 -0.005633 -0.041669 -0.040890 0.375798 5 C -0.000003 0.000000 0.000029 -0.003714 -0.002811 -0.038573 6 H -0.029719 -0.032215 -0.003472 0.000034 -0.000088 0.000000 7 H 0.568455 -0.030761 -0.003314 0.005191 -0.000268 -0.000004 8 H -0.030761 0.582297 0.005858 -0.000293 0.004747 0.000009 9 H -0.003314 0.005858 0.645044 -0.003531 0.006596 0.006279 10 H 0.005191 -0.000293 -0.003531 0.609679 -0.038769 -0.004901 11 H -0.000268 0.004747 0.006596 -0.038769 0.623218 0.006076 12 H -0.000004 0.000009 0.006279 -0.004901 0.006076 0.615965 13 H 0.000001 0.000002 -0.000274 0.005896 -0.005738 -0.041380 14 H 0.000000 0.000000 0.000002 0.005248 -0.000376 -0.004512 15 H 0.000000 -0.000001 0.000009 -0.000397 0.004642 0.005284 16 H 0.000000 0.000000 0.000000 0.000012 -0.000048 -0.002737 17 C 0.005261 -0.005703 -0.049390 0.005655 -0.008446 -0.000689 18 H -0.000049 0.004889 0.005981 -0.000011 0.005796 0.000081 19 H -0.000019 -0.000225 -0.003155 -0.000169 -0.000035 -0.000031 20 H -0.000184 -0.000036 -0.003393 -0.000044 -0.000011 0.000462 13 14 15 16 17 18 1 C 0.000012 -0.000005 0.000001 0.000002 -0.054504 -0.005016 2 C -0.004723 -0.000014 0.000060 -0.000128 0.379072 -0.034485 3 C -0.038223 -0.004506 -0.004272 0.004106 -0.047902 -0.005819 4 C 0.374493 -0.034288 -0.035042 -0.028133 -0.004441 -0.000355 5 C -0.038869 0.379284 0.377621 0.370036 0.000145 -0.000026 6 H 0.000003 0.000000 0.000000 0.000000 -0.003851 -0.000225 7 H 0.000001 0.000000 0.000000 0.000000 0.005261 -0.000049 8 H 0.000002 0.000000 -0.000001 0.000000 -0.005703 0.004889 9 H -0.000274 0.000002 0.000009 0.000000 -0.049390 0.005981 10 H 0.005896 0.005248 -0.000397 0.000012 0.005655 -0.000011 11 H -0.005738 -0.000376 0.004642 -0.000048 -0.008446 0.005796 12 H -0.041380 -0.004512 0.005284 -0.002737 -0.000689 0.000081 13 H 0.618402 0.005191 -0.004565 -0.002538 0.002344 0.000320 14 H 0.005191 0.568019 -0.032058 -0.031057 0.000001 0.000000 15 H -0.004565 -0.032058 0.578961 -0.031935 -0.000012 0.000001 16 H -0.002538 -0.031057 -0.031935 0.586756 0.000004 0.000000 17 C 0.002344 0.000001 -0.000012 0.000004 5.117885 0.370659 18 H 0.000320 0.000000 0.000001 0.000000 0.370659 0.587047 19 H -0.000092 0.000000 0.000000 0.000000 0.369110 -0.032150 20 H 0.003170 0.000001 0.000008 0.000005 0.368499 -0.032443 19 20 1 C -0.004413 0.005155 2 C -0.029826 -0.028915 3 C 0.004893 -0.004563 4 C 0.000108 0.001911 5 C 0.000000 -0.000101 6 H 0.004425 -0.000044 7 H -0.000019 -0.000184 8 H -0.000225 -0.000036 9 H -0.003155 -0.003393 10 H -0.000169 -0.000044 11 H -0.000035 -0.000011 12 H -0.000031 0.000462 13 H -0.000092 0.003170 14 H 0.000000 0.000001 15 H 0.000000 0.000008 16 H 0.000000 0.000005 17 C 0.369110 0.368499 18 H -0.032150 -0.032443 19 H 0.587814 -0.031405 20 H -0.031405 0.584581 Mulliken atomic charges: 1 1 C -0.442405 2 C -0.065162 3 C -0.239582 4 C -0.252656 5 C -0.441666 6 H 0.136645 7 H 0.147205 8 H 0.139301 9 H 0.118227 10 H 0.131793 11 H 0.122748 12 H 0.127938 13 H 0.126569 14 H 0.149070 15 H 0.141694 16 H 0.135655 17 C -0.443696 18 H 0.135805 19 H 0.135169 20 H 0.137348 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.019255 2 C 0.053065 3 C 0.014959 4 C 0.001851 5 C -0.015247 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.035373 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.070678 2 C 0.148701 3 C 0.093648 4 C 0.127254 5 C 0.095572 6 H -0.042072 7 H -0.025192 8 H -0.025885 9 H -0.081410 10 H -0.052287 11 H -0.052402 12 H -0.059628 13 H -0.057046 14 H -0.025780 15 H -0.030242 16 H -0.048709 17 C 0.061881 18 H -0.028022 19 H -0.038299 20 H -0.030760 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.022471 2 C 0.067290 3 C -0.011041 4 C 0.010579 5 C -0.009159 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.035199 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 908.6077 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0149 Y= -0.2676 Z= -0.0786 Tot= 0.2793 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1224 YY= -41.7142 ZZ= -41.1456 XY= -0.0574 XZ= -0.0456 YZ= 0.1791 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4617 YY= -0.0534 ZZ= 0.5151 XY= -0.0574 XZ= -0.0456 YZ= 0.1791 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6920 YYY= -2.1934 ZZZ= 0.8984 XYY= -1.5513 XXY= 0.6758 XXZ= -1.5038 XZZ= -0.0249 YZZ= -0.3037 YYZ= -1.1923 XYZ= -0.3837 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -915.2152 YYYY= -249.7441 ZZZZ= -97.0521 XXXY= 0.6729 XXXZ= -0.9989 YYYX= -1.6338 YYYZ= 1.5770 ZZZX= 0.3323 ZZZY= -0.2516 XXYY= -195.0666 XXZZ= -168.0090 YYZZ= -59.5489 XXYZ= -0.5201 YYXZ= -0.2743 ZZXY= -0.2069 N-N= 2.525577051559D+02 E-N=-1.052035699957D+03 KE= 2.346282795671D+02 Exact polarizability: 74.362 -0.135 62.607 -0.015 -0.023 58.392 Approx polarizability: 85.763 0.147 84.599 0.038 0.247 85.954 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065334 -0.000096086 0.000029212 2 6 0.000026691 -0.000315827 -0.000031802 3 6 -0.000038034 -0.000163546 -0.000020491 4 6 -0.000048738 -0.000235647 -0.000028460 5 6 0.000046088 -0.000213961 -0.000010188 6 1 0.000028160 -0.000063008 -0.000058406 7 1 0.000079779 0.000277566 0.000126740 8 1 -0.000027248 -0.000081487 -0.000075629 9 1 -0.000014252 0.000045449 -0.000015403 10 1 0.000073288 0.000332940 0.000112355 11 1 -0.000012345 -0.000056502 -0.000056509 12 1 0.000009106 -0.000050329 -0.000070643 13 1 0.000059475 0.000331050 0.000112940 14 1 0.000011437 0.000264861 0.000141589 15 1 0.000024784 -0.000083237 -0.000027132 16 1 -0.000142868 0.000038855 -0.000071802 17 6 0.000003089 0.000001234 -0.000023303 18 1 0.000019587 -0.000053720 0.000050992 19 1 0.000188667 -0.000044112 -0.000029554 20 1 -0.000221332 0.000165507 -0.000054505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332940 RMS 0.000122008 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. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 252.5577051559 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 The nuclear repulsion energy is now 252.5577051559 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) = -237.084895758 A.U. after 8 cycles Convg = 0.9690D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 118 NBasis= 118 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 118 NOA= 25 NOB= 25 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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. Inv2: IOpt= 1 Iter= 1 AM= 6.00D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 65.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18310 -10.17510 -10.17350 -10.17077 -10.17071 Alpha occ. eigenvalues -- -10.16477 -0.80562 -0.75522 -0.67567 -0.66983 Alpha occ. eigenvalues -- -0.58812 -0.55159 -0.46604 -0.43962 -0.43352 Alpha occ. eigenvalues -- -0.41217 -0.39249 -0.37796 -0.37409 -0.35858 Alpha occ. eigenvalues -- -0.34339 -0.32914 -0.31449 -0.31130 -0.30471 Alpha virt. eigenvalues -- 0.08735 0.11013 0.12352 0.13122 0.14944 Alpha virt. eigenvalues -- 0.15817 0.16493 0.17025 0.17827 0.18732 Alpha virt. eigenvalues -- 0.19366 0.19892 0.21683 0.22139 0.23796 Alpha virt. eigenvalues -- 0.25295 0.26738 0.27409 0.28670 0.49550 Alpha virt. eigenvalues -- 0.51304 0.52132 0.52432 0.53723 0.56114 Alpha virt. eigenvalues -- 0.58371 0.63032 0.65693 0.67809 0.69187 Alpha virt. eigenvalues -- 0.71854 0.73007 0.74470 0.80721 0.81469 Alpha virt. eigenvalues -- 0.85790 0.86963 0.88683 0.89934 0.90219 Alpha virt. eigenvalues -- 0.90702 0.91702 0.92223 0.94217 0.95320 Alpha virt. eigenvalues -- 0.96700 0.97131 0.97323 0.99648 1.01329 Alpha virt. eigenvalues -- 1.03594 1.10279 1.27680 1.40849 1.43336 Alpha virt. eigenvalues -- 1.44492 1.46170 1.54719 1.61361 1.69368 Alpha virt. eigenvalues -- 1.73410 1.79093 1.83923 1.84515 1.90990 Alpha virt. eigenvalues -- 1.93415 1.96553 1.98383 2.00224 2.02157 Alpha virt. eigenvalues -- 2.04056 2.10166 2.14015 2.21074 2.24048 Alpha virt. eigenvalues -- 2.24953 2.26317 2.33399 2.35767 2.37871 Alpha virt. eigenvalues -- 2.44806 2.51793 2.53299 2.59269 2.68829 Alpha virt. eigenvalues -- 2.76822 2.80134 4.12367 4.21513 4.29116 Alpha virt. eigenvalues -- 4.33809 4.46921 4.59358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.115695 0.376675 -0.046545 0.004034 -0.000136 0.368391 2 C 0.376675 4.835515 0.390427 -0.033059 0.003581 -0.028003 3 C -0.046545 0.390427 5.010526 0.387660 -0.041763 0.004700 4 C 0.004034 -0.033059 0.387660 4.956799 0.370123 -0.000137 5 C -0.000136 0.003581 -0.041763 0.370123 5.068616 0.000002 6 H 0.368391 -0.028003 0.004700 -0.000137 0.000002 0.580971 7 H 0.367008 -0.030071 -0.004366 -0.000001 -0.000003 -0.030910 8 H 0.371084 -0.033747 -0.005995 0.000012 0.000000 -0.031906 9 H -0.046581 0.378819 -0.049121 -0.005470 0.000029 -0.003386 10 H -0.005103 -0.037973 0.366198 -0.042514 -0.003968 0.000025 11 H -0.004034 -0.037472 0.364276 -0.040175 -0.002890 -0.000089 12 H 0.000075 -0.003580 -0.042096 0.376802 -0.038919 0.000000 13 H 0.000019 -0.004578 -0.037530 0.378893 -0.037741 0.000003 14 H -0.000005 -0.000021 -0.004821 -0.035177 0.374849 0.000000 15 H 0.000001 0.000054 -0.004304 -0.034713 0.377201 0.000000 16 H 0.000002 -0.000122 0.004029 -0.027195 0.372859 0.000000 17 C -0.054349 0.382653 -0.048118 -0.004206 0.000147 -0.003493 18 H -0.005375 -0.035234 -0.006046 -0.000359 -0.000026 -0.000224 19 H -0.004583 -0.030048 0.004901 0.000107 -0.000001 0.004322 20 H 0.005095 -0.028822 -0.004629 0.001961 -0.000090 -0.000046 7 8 9 10 11 12 1 C 0.367008 0.371084 -0.046581 -0.005103 -0.004034 0.000075 2 C -0.030071 -0.033747 0.378819 -0.037973 -0.037472 -0.003580 3 C -0.004366 -0.005995 -0.049121 0.366198 0.364276 -0.042096 4 C -0.000001 0.000012 -0.005470 -0.042514 -0.040175 0.376802 5 C -0.000003 0.000000 0.000029 -0.003968 -0.002890 -0.038919 6 H -0.030910 -0.031906 -0.003386 0.000025 -0.000089 0.000000 7 H 0.594109 -0.032585 -0.003353 0.005550 -0.000271 -0.000004 8 H -0.032585 0.587149 0.005911 -0.000286 0.004909 0.000009 9 H -0.003353 0.005911 0.643835 -0.003548 0.006617 0.006140 10 H 0.005550 -0.000286 -0.003548 0.635618 -0.040664 -0.004972 11 H -0.000271 0.004909 0.006617 -0.040664 0.626275 0.006064 12 H -0.000004 0.000009 0.006140 -0.004972 0.006064 0.612241 13 H 0.000001 0.000001 -0.000274 0.005901 -0.005641 -0.039387 14 H 0.000000 0.000000 0.000002 0.005631 -0.000381 -0.004590 15 H 0.000000 -0.000001 0.000009 -0.000403 0.004742 0.005269 16 H 0.000000 0.000000 0.000000 0.000004 -0.000048 -0.002643 17 C 0.005332 -0.005368 -0.047944 0.005700 -0.008066 -0.000677 18 H -0.000047 0.004873 0.005914 -0.000005 0.005702 0.000075 19 H -0.000013 -0.000222 -0.003210 -0.000173 -0.000037 -0.000029 20 H -0.000186 -0.000040 -0.003414 -0.000044 -0.000030 0.000435 13 14 15 16 17 18 1 C 0.000019 -0.000005 0.000001 0.000002 -0.054349 -0.005375 2 C -0.004578 -0.000021 0.000054 -0.000122 0.382653 -0.035234 3 C -0.037530 -0.004821 -0.004304 0.004029 -0.048118 -0.006046 4 C 0.378893 -0.035177 -0.034713 -0.027195 -0.004206 -0.000359 5 C -0.037741 0.374849 0.377201 0.372859 0.000147 -0.000026 6 H 0.000003 0.000000 0.000000 0.000000 -0.003493 -0.000224 7 H 0.000001 0.000000 0.000000 0.000000 0.005332 -0.000047 8 H 0.000001 0.000000 -0.000001 0.000000 -0.005368 0.004873 9 H -0.000274 0.000002 0.000009 0.000000 -0.047944 0.005914 10 H 0.005901 0.005631 -0.000403 0.000004 0.005700 -0.000005 11 H -0.005641 -0.000381 0.004742 -0.000048 -0.008066 0.005702 12 H -0.039387 -0.004590 0.005269 -0.002643 -0.000677 0.000075 13 H 0.593495 0.005197 -0.004499 -0.002516 0.002527 0.000291 14 H 0.005197 0.592331 -0.033794 -0.031698 0.000001 0.000000 15 H -0.004499 -0.033794 0.580568 -0.030902 -0.000011 0.000001 16 H -0.002516 -0.031698 -0.030902 0.572356 0.000004 0.000000 17 C 0.002527 0.000001 -0.000011 0.000004 5.106412 0.371816 18 H 0.000291 0.000000 0.000001 0.000000 0.371816 0.583343 19 H -0.000091 0.000000 0.000000 0.000000 0.370856 -0.031593 20 H 0.003146 0.000001 0.000009 0.000005 0.372143 -0.031181 19 20 1 C -0.004583 0.005095 2 C -0.030048 -0.028822 3 C 0.004901 -0.004629 4 C 0.000107 0.001961 5 C -0.000001 -0.000090 6 H 0.004322 -0.000046 7 H -0.000013 -0.000186 8 H -0.000222 -0.000040 9 H -0.003210 -0.003414 10 H -0.000173 -0.000044 11 H -0.000037 -0.000030 12 H -0.000029 0.000435 13 H -0.000091 0.003146 14 H 0.000000 0.000001 15 H 0.000000 0.000009 16 H 0.000000 0.000005 17 C 0.370856 0.372143 18 H -0.031593 -0.031181 19 H 0.576827 -0.029488 20 H -0.029488 0.564109 Mulliken atomic charges: 1 1 C -0.441367 2 C -0.064993 3 C -0.237384 4 C -0.253386 5 C -0.441869 6 H 0.139780 7 H 0.129812 8 H 0.136202 9 H 0.119025 10 H 0.115026 11 H 0.121212 12 H 0.129788 13 H 0.142783 14 H 0.132476 15 H 0.140773 16 H 0.145864 17 C -0.445360 18 H 0.138077 19 H 0.142474 20 H 0.151067 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.035573 2 C 0.054032 3 C -0.001145 4 C 0.019185 5 C -0.022757 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.013742 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.074756 2 C 0.147951 3 C 0.099861 4 C 0.121200 5 C 0.097750 6 H -0.040645 7 H -0.040345 8 H -0.029008 9 H -0.080858 10 H -0.066051 11 H -0.054538 12 H -0.056986 13 H -0.043455 14 H -0.039144 15 H -0.031424 16 H -0.040678 17 C 0.056507 18 H -0.025153 19 H -0.030813 20 H -0.018926 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.035242 2 C 0.067093 3 C -0.020728 4 C 0.020759 5 C -0.013497 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.018385 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 908.6129 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0159 Y= 0.3344 Z= -0.0784 Tot= 0.3438 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0866 YY= -41.7541 ZZ= -41.1485 XY= -0.0225 XZ= -0.0367 YZ= 0.1330 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4235 YY= -0.0910 ZZ= 0.5145 XY= -0.0225 XZ= -0.0367 YZ= 0.1330 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6158 YYY= 0.6762 ZZZ= 0.8357 XYY= -1.5243 XXY= 3.1413 XXZ= -1.5866 XZZ= -0.0347 YZZ= 0.0994 YYZ= -1.0518 XYZ= -0.3413 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -913.4066 YYYY= -249.5923 ZZZZ= -97.0260 XXXY= -0.5015 XXXZ= -0.9624 YYYX= -0.0296 YYYZ= 1.3111 ZZZX= 0.4193 ZZZY= -0.2410 XXYY= -196.0290 XXZZ= -168.0780 YYZZ= -59.5762 XXYZ= -0.6977 YYXZ= -0.1775 ZZXY= -0.0888 N-N= 2.525577051559D+02 E-N=-1.052033112084D+03 KE= 2.346280618477D+02 Exact polarizability: 74.243 -0.073 62.730 -0.015 0.069 58.399 Approx polarizability: 85.624 0.240 84.774 0.041 0.376 85.965 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061356 0.000103358 -0.000028690 2 6 -0.000023523 0.000296080 0.000016760 3 6 0.000042938 0.000185430 0.000039187 4 6 0.000030801 0.000228973 0.000034290 5 6 -0.000027508 0.000245604 0.000027683 6 1 -0.000034210 0.000046292 0.000040736 7 1 -0.000093460 -0.000321124 -0.000136478 8 1 0.000027088 0.000067016 0.000068500 9 1 -0.000000030 -0.000060091 0.000010760 10 1 -0.000088605 -0.000355124 -0.000113124 11 1 0.000022399 0.000058607 0.000058132 12 1 -0.000004442 0.000056952 0.000077034 13 1 -0.000053679 -0.000298480 -0.000105758 14 1 -0.000028857 -0.000270051 -0.000131467 15 1 -0.000020716 0.000092153 0.000044849 16 1 0.000139381 -0.000006775 0.000095380 17 6 0.000003291 -0.000007772 0.000013680 18 1 -0.000011148 0.000051330 -0.000058798 19 1 -0.000172590 0.000034094 0.000012384 20 1 0.000231517 -0.000146472 0.000034942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355124 RMS 0.000123684 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. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 252.5577051559 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 The nuclear repulsion energy is now 252.5577051559 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) = -237.084921895 A.U. after 8 cycles Convg = 0.7574D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 118 NBasis= 118 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 118 NOA= 25 NOB= 25 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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. Inv2: IOpt= 1 Iter= 1 AM= 4.26D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 65.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18247 -10.17513 -10.17282 -10.17057 -10.16862 Alpha occ. eigenvalues -- -10.16823 -0.80539 -0.75511 -0.67651 -0.66956 Alpha occ. eigenvalues -- -0.58783 -0.55154 -0.46595 -0.43943 -0.43381 Alpha occ. eigenvalues -- -0.41207 -0.39224 -0.37831 -0.37457 -0.35937 Alpha occ. eigenvalues -- -0.34324 -0.32911 -0.31436 -0.31129 -0.30432 Alpha virt. eigenvalues -- 0.08752 0.11064 0.12335 0.13044 0.15052 Alpha virt. eigenvalues -- 0.15804 0.16456 0.16920 0.17922 0.18544 Alpha virt. eigenvalues -- 0.19406 0.20123 0.21703 0.22065 0.23708 Alpha virt. eigenvalues -- 0.25183 0.26770 0.27448 0.28689 0.49570 Alpha virt. eigenvalues -- 0.51285 0.52125 0.52451 0.53636 0.56107 Alpha virt. eigenvalues -- 0.58344 0.63027 0.65764 0.67847 0.69176 Alpha virt. eigenvalues -- 0.71894 0.72994 0.74501 0.80736 0.81546 Alpha virt. eigenvalues -- 0.85620 0.87011 0.88636 0.89997 0.90196 Alpha virt. eigenvalues -- 0.90676 0.91669 0.92197 0.94261 0.95267 Alpha virt. eigenvalues -- 0.96809 0.97124 0.97293 0.99811 1.01129 Alpha virt. eigenvalues -- 1.03453 1.10322 1.27618 1.40897 1.43320 Alpha virt. eigenvalues -- 1.44462 1.46274 1.54740 1.61302 1.69317 Alpha virt. eigenvalues -- 1.73429 1.79061 1.84027 1.84510 1.91012 Alpha virt. eigenvalues -- 1.93403 1.96623 1.98395 2.00323 2.02056 Alpha virt. eigenvalues -- 2.04088 2.10143 2.13952 2.21096 2.24126 Alpha virt. eigenvalues -- 2.24886 2.26267 2.33388 2.35737 2.37863 Alpha virt. eigenvalues -- 2.44824 2.51830 2.53286 2.59286 2.68798 Alpha virt. eigenvalues -- 2.76869 2.80175 4.12373 4.21490 4.29106 Alpha virt. eigenvalues -- 4.33793 4.46924 4.59408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.111386 0.378021 -0.046584 0.004008 -0.000135 0.368847 2 C 0.378021 4.834050 0.390426 -0.033002 0.003570 -0.028139 3 C -0.046584 0.390426 5.009415 0.387236 -0.041762 0.004680 4 C 0.004008 -0.033002 0.387236 4.957952 0.370213 -0.000138 5 C -0.000135 0.003570 -0.041762 0.370213 5.068378 0.000002 6 H 0.368847 -0.028139 0.004680 -0.000138 0.000002 0.578554 7 H 0.370558 -0.029532 -0.004208 0.000004 -0.000003 -0.029605 8 H 0.369187 -0.034455 -0.006176 0.000015 0.000000 -0.032629 9 H -0.045314 0.381100 -0.048185 -0.005367 0.000033 -0.003412 10 H -0.004824 -0.037189 0.369672 -0.041596 -0.003853 0.000032 11 H -0.004015 -0.038092 0.361898 -0.041115 -0.002931 -0.000093 12 H 0.000074 -0.003460 -0.041187 0.378640 -0.038069 0.000000 13 H 0.000017 -0.004666 -0.038356 0.376258 -0.038734 0.000003 14 H -0.000005 -0.000020 -0.004605 -0.034345 0.377890 0.000000 15 H 0.000001 0.000056 -0.004426 -0.035428 0.374937 0.000000 16 H 0.000002 -0.000123 0.004043 -0.027384 0.372293 0.000000 17 C -0.054566 0.380656 -0.047987 -0.004312 0.000148 -0.003573 18 H -0.005323 -0.035263 -0.006114 -0.000359 -0.000027 -0.000227 19 H -0.004392 -0.029718 0.004877 0.000107 0.000000 0.004336 20 H 0.005109 -0.028595 -0.004510 0.001910 -0.000098 -0.000044 7 8 9 10 11 12 1 C 0.370558 0.369187 -0.045314 -0.004824 -0.004015 0.000074 2 C -0.029532 -0.034455 0.381100 -0.037189 -0.038092 -0.003460 3 C -0.004208 -0.006176 -0.048185 0.369672 0.361898 -0.041187 4 C 0.000004 0.000015 -0.005367 -0.041596 -0.041115 0.378640 5 C -0.000003 0.000000 0.000033 -0.003853 -0.002931 -0.038069 6 H -0.029605 -0.032629 -0.003412 0.000032 -0.000093 0.000000 7 H 0.576340 -0.032204 -0.003310 0.005334 -0.000272 -0.000004 8 H -0.032204 0.597485 0.005884 -0.000293 0.004990 0.000009 9 H -0.003310 0.005884 0.630564 -0.003527 0.006601 0.005997 10 H 0.005334 -0.000293 -0.003527 0.619324 -0.040371 -0.004888 11 H -0.000272 0.004990 0.006601 -0.040371 0.637823 0.006064 12 H -0.000004 0.000009 0.005997 -0.004888 0.006064 0.600822 13 H 0.000001 0.000002 -0.000277 0.005902 -0.005765 -0.039719 14 H 0.000000 0.000000 0.000002 0.005417 -0.000380 -0.004492 15 H 0.000000 -0.000001 0.000009 -0.000403 0.004859 0.005282 16 H 0.000000 0.000000 0.000000 0.000010 -0.000052 -0.002690 17 C 0.005272 -0.005703 -0.047971 0.005676 -0.008478 -0.000678 18 H -0.000052 0.005041 0.005949 -0.000012 0.005938 0.000078 19 H -0.000015 -0.000226 -0.003169 -0.000168 -0.000040 -0.000030 20 H -0.000183 -0.000041 -0.003372 -0.000045 -0.000018 0.000443 13 14 15 16 17 18 1 C 0.000017 -0.000005 0.000001 0.000002 -0.054566 -0.005323 2 C -0.004666 -0.000020 0.000056 -0.000123 0.380656 -0.035263 3 C -0.038356 -0.004605 -0.004426 0.004043 -0.047987 -0.006114 4 C 0.376258 -0.034345 -0.035428 -0.027384 -0.004312 -0.000359 5 C -0.038734 0.377890 0.374937 0.372293 0.000148 -0.000027 6 H 0.000003 0.000000 0.000000 0.000000 -0.003573 -0.000227 7 H 0.000001 0.000000 0.000000 0.000000 0.005272 -0.000052 8 H 0.000002 0.000000 -0.000001 0.000000 -0.005703 0.005041 9 H -0.000277 0.000002 0.000009 0.000000 -0.047971 0.005949 10 H 0.005902 0.005417 -0.000403 0.000010 0.005676 -0.000012 11 H -0.005765 -0.000380 0.004859 -0.000052 -0.008478 0.005938 12 H -0.039719 -0.004492 0.005282 -0.002690 -0.000678 0.000078 13 H 0.609450 0.005185 -0.004590 -0.002481 0.002452 0.000308 14 H 0.005185 0.575660 -0.033501 -0.030718 0.000001 0.000000 15 H -0.004590 -0.033501 0.593046 -0.032049 -0.000012 0.000001 16 H -0.002481 -0.030718 -0.032049 0.575502 0.000004 0.000000 17 C 0.002452 0.000001 -0.000012 0.000004 5.113037 0.368617 18 H 0.000308 0.000000 0.000001 0.000000 0.368617 0.598137 19 H -0.000088 0.000000 0.000000 0.000000 0.370859 -0.032464 20 H 0.003158 0.000001 0.000009 0.000005 0.371066 -0.032414 19 20 1 C -0.004392 0.005109 2 C -0.029718 -0.028595 3 C 0.004877 -0.004510 4 C 0.000107 0.001910 5 C 0.000000 -0.000098 6 H 0.004336 -0.000044 7 H -0.000015 -0.000183 8 H -0.000226 -0.000041 9 H -0.003169 -0.003372 10 H -0.000168 -0.000045 11 H -0.000040 -0.000018 12 H -0.000030 0.000443 13 H -0.000088 0.003158 14 H 0.000000 0.000001 15 H 0.000000 0.000009 16 H 0.000000 0.000005 17 C 0.370859 0.371066 18 H -0.032464 -0.032414 19 H 0.578355 -0.029861 20 H -0.029861 0.570749 Mulliken atomic charges: 1 1 C -0.442052 2 C -0.065625 3 C -0.238147 4 C -0.253298 5 C -0.441852 6 H 0.141405 7 H 0.141879 8 H 0.129114 9 H 0.127765 10 H 0.125803 11 H 0.113450 12 H 0.137808 13 H 0.131943 14 H 0.143911 15 H 0.132209 16 H 0.143639 17 C -0.444509 18 H 0.128184 19 H 0.141639 20 H 0.146732 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.029653 2 C 0.062140 3 C 0.001106 4 C 0.016453 5 C -0.022093 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.027953 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.073403 2 C 0.144651 3 C 0.099400 4 C 0.121842 5 C 0.097527 6 H -0.038959 7 H -0.030227 8 H -0.034045 9 H -0.073635 10 H -0.057756 11 H -0.059893 12 H -0.051162 13 H -0.051783 14 H -0.030202 15 H -0.038040 16 H -0.042533 17 C 0.060366 18 H -0.033288 19 H -0.032541 20 H -0.023126 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.029828 2 C 0.071016 3 C -0.018249 4 C 0.018897 5 C -0.013248 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.028589 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 908.6089 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0155 Y= 0.0332 Z= -0.3593 Tot= 0.3612 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0804 YY= -41.7055 ZZ= -41.1979 XY= -0.0430 XZ= -0.0403 YZ= 0.1587 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4191 YY= -0.0442 ZZ= 0.4633 XY= -0.0430 XZ= -0.0403 YZ= 0.1587 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7355 YYY= -0.8394 ZZZ= -0.0023 XYY= -1.5599 XXY= 1.9535 XXZ= -2.6515 XZZ= -0.0522 YZZ= -0.0641 YYZ= -1.4650 XYZ= -0.3585 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -913.3424 YYYY= -249.3310 ZZZZ= -97.2265 XXXY= 0.0753 XXXZ= -0.3408 YYYX= -0.8094 YYYZ= 1.4054 ZZZX= 0.4019 ZZZY= -0.2779 XXYY= -195.3657 XXZZ= -168.5313 YYZZ= -59.7116 XXYZ= -0.4071 YYXZ= -0.4958 ZZXY= -0.2566 N-N= 2.525577051559D+02 E-N=-1.052032282738D+03 KE= 2.346278675990D+02 Exact polarizability: 74.246 -0.104 62.617 -0.013 0.019 58.487 Approx polarizability: 85.626 0.193 84.616 0.044 0.304 86.110 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031551 -0.000026063 -0.000266120 2 6 0.000003633 -0.000030182 -0.000255026 3 6 -0.000032603 -0.000036226 -0.000310872 4 6 -0.000004463 -0.000037768 -0.000287578 5 6 -0.000030903 -0.000000394 -0.000240189 6 1 -0.000106778 -0.000075566 -0.000063900 7 1 0.000054656 0.000107142 -0.000049959 8 1 -0.000018524 0.000001790 0.000312158 9 1 0.000054151 -0.000024015 0.000360347 10 1 0.000011143 0.000082076 -0.000032784 11 1 0.000034085 -0.000006564 0.000355195 12 1 -0.000062226 -0.000036639 0.000340225 13 1 0.000015734 0.000087142 -0.000028701 14 1 -0.000028398 0.000125234 -0.000036313 15 1 0.000021443 -0.000017221 0.000339389 16 1 0.000068134 -0.000070424 -0.000060012 17 6 0.000010109 0.000064748 -0.000258483 18 1 -0.000008030 -0.000057549 0.000313689 19 1 -0.000099149 -0.000011164 -0.000065271 20 1 0.000086435 -0.000038358 -0.000065795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360347 RMS 0.000145019 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. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 252.5577051559 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 The nuclear repulsion energy is now 252.5577051559 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) = -237.084804865 A.U. after 8 cycles Convg = 0.7414D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 118 NBasis= 118 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 118 NOA= 25 NOB= 25 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.03D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 65.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18371 -10.17645 -10.17212 -10.16977 -10.16801 Alpha occ. eigenvalues -- -10.16760 -0.80563 -0.75530 -0.67596 -0.66904 Alpha occ. eigenvalues -- -0.58812 -0.55170 -0.46612 -0.43963 -0.43389 Alpha occ. eigenvalues -- -0.41196 -0.39178 -0.37696 -0.37346 -0.35928 Alpha occ. eigenvalues -- -0.34343 -0.32939 -0.31454 -0.31148 -0.30457 Alpha virt. eigenvalues -- 0.08702 0.11078 0.12410 0.13020 0.14930 Alpha virt. eigenvalues -- 0.15910 0.16458 0.17082 0.17950 0.18754 Alpha virt. eigenvalues -- 0.19505 0.19725 0.21766 0.22083 0.23779 Alpha virt. eigenvalues -- 0.25193 0.26752 0.27452 0.28676 0.49576 Alpha virt. eigenvalues -- 0.51304 0.52175 0.52442 0.53667 0.56097 Alpha virt. eigenvalues -- 0.58381 0.63052 0.65687 0.67796 0.69164 Alpha virt. eigenvalues -- 0.71824 0.72970 0.74476 0.80752 0.81577 Alpha virt. eigenvalues -- 0.85714 0.86822 0.88638 0.89912 0.90418 Alpha virt. eigenvalues -- 0.90812 0.91671 0.92287 0.94318 0.95370 Alpha virt. eigenvalues -- 0.96923 0.96974 0.97247 0.99850 1.01152 Alpha virt. eigenvalues -- 1.03425 1.10301 1.27647 1.40869 1.43317 Alpha virt. eigenvalues -- 1.44521 1.46364 1.54717 1.61231 1.69320 Alpha virt. eigenvalues -- 1.73435 1.79051 1.83948 1.84508 1.90991 Alpha virt. eigenvalues -- 1.93408 1.96611 1.98376 2.00315 2.02057 Alpha virt. eigenvalues -- 2.04075 2.10148 2.13971 2.21129 2.24195 Alpha virt. eigenvalues -- 2.24950 2.26315 2.33374 2.35704 2.37892 Alpha virt. eigenvalues -- 2.44816 2.51777 2.53297 2.59262 2.68781 Alpha virt. eigenvalues -- 2.76835 2.80148 4.12367 4.21516 4.29161 Alpha virt. eigenvalues -- 4.33852 4.46861 4.59349 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.110498 0.378797 -0.046674 0.004026 -0.000132 0.366961 2 C 0.378797 4.836831 0.390127 -0.032642 0.003572 -0.028623 3 C -0.046674 0.390127 5.007907 0.386541 -0.041804 0.004742 4 C 0.004026 -0.032642 0.386541 4.961195 0.370973 -0.000142 5 C -0.000132 0.003572 -0.041804 0.370973 5.066201 0.000002 6 H 0.366961 -0.028623 0.004742 -0.000142 0.000002 0.587695 7 H 0.368598 -0.030039 -0.004401 0.000007 -0.000003 -0.031028 8 H 0.374053 -0.033512 -0.005833 0.000017 0.000000 -0.031490 9 H -0.046918 0.375893 -0.049538 -0.005743 0.000026 -0.003443 10 H -0.004912 -0.037848 0.368428 -0.042589 -0.003825 0.000027 11 H -0.003846 -0.037170 0.367451 -0.039955 -0.002771 -0.000083 12 H 0.000070 -0.003772 -0.042398 0.373740 -0.039429 0.000000 13 H 0.000013 -0.004635 -0.037402 0.377314 -0.037876 0.000003 14 H -0.000005 -0.000015 -0.004718 -0.035120 0.376413 0.000000 15 H 0.000001 0.000058 -0.004152 -0.034332 0.379661 0.000000 16 H 0.000002 -0.000127 0.004091 -0.027942 0.370652 0.000000 17 C -0.054284 0.381362 -0.048028 -0.004336 0.000144 -0.003773 18 H -0.005074 -0.034460 -0.005754 -0.000355 -0.000026 -0.000222 19 H -0.004609 -0.030162 0.004918 0.000108 0.000000 0.004408 20 H 0.005142 -0.029154 -0.004687 0.001964 -0.000093 -0.000046 7 8 9 10 11 12 1 C 0.368598 0.374053 -0.046918 -0.004912 -0.003846 0.000070 2 C -0.030039 -0.033512 0.375893 -0.037848 -0.037170 -0.003772 3 C -0.004401 -0.005833 -0.049538 0.368428 0.367451 -0.042398 4 C 0.000007 0.000017 -0.005743 -0.042589 -0.039955 0.373740 5 C -0.000003 0.000000 0.000026 -0.003825 -0.002771 -0.039429 6 H -0.031028 -0.031490 -0.003443 0.000027 -0.000083 0.000000 7 H 0.585944 -0.031131 -0.003359 0.005400 -0.000268 -0.000004 8 H -0.031131 0.572203 0.005882 -0.000286 0.004670 0.000009 9 H -0.003359 0.005882 0.658622 -0.003552 0.006611 0.006430 10 H 0.005400 -0.000286 -0.003552 0.625690 -0.039054 -0.004985 11 H -0.000268 0.004670 0.006611 -0.039054 0.611937 0.006074 12 H -0.000004 0.000009 0.006430 -0.004985 0.006074 0.627686 13 H 0.000001 0.000001 -0.000270 0.005896 -0.005614 -0.041039 14 H 0.000000 0.000000 0.000002 0.005455 -0.000377 -0.004610 15 H 0.000000 -0.000001 0.000009 -0.000397 0.004530 0.005270 16 H 0.000000 0.000000 0.000001 0.000006 -0.000043 -0.002687 17 C 0.005322 -0.005377 -0.049363 0.005680 -0.008041 -0.000689 18 H -0.000045 0.004724 0.005943 -0.000005 0.005564 0.000078 19 H -0.000017 -0.000221 -0.003194 -0.000173 -0.000032 -0.000031 20 H -0.000188 -0.000035 -0.003436 -0.000043 -0.000024 0.000454 13 14 15 16 17 18 1 C 0.000013 -0.000005 0.000001 0.000002 -0.054284 -0.005074 2 C -0.004635 -0.000015 0.000058 -0.000127 0.381362 -0.034460 3 C -0.037402 -0.004718 -0.004152 0.004091 -0.048028 -0.005754 4 C 0.377314 -0.035120 -0.034332 -0.027942 -0.004336 -0.000355 5 C -0.037876 0.376413 0.379661 0.370652 0.000144 -0.000026 6 H 0.000003 0.000000 0.000000 0.000000 -0.003773 -0.000222 7 H 0.000001 0.000000 0.000000 0.000000 0.005322 -0.000045 8 H 0.000001 0.000000 -0.000001 0.000000 -0.005377 0.004724 9 H -0.000270 0.000002 0.000009 0.000001 -0.049363 0.005943 10 H 0.005896 0.005455 -0.000397 0.000006 0.005680 -0.000005 11 H -0.005614 -0.000377 0.004530 -0.000043 -0.008041 0.005564 12 H -0.041039 -0.004610 0.005270 -0.002687 -0.000689 0.000078 13 H 0.602193 0.005205 -0.004474 -0.002575 0.002421 0.000303 14 H 0.005205 0.584465 -0.032343 -0.032046 0.000001 0.000000 15 H -0.004474 -0.032343 0.566777 -0.030786 -0.000011 0.000001 16 H -0.002575 -0.032046 -0.030786 0.583549 0.000004 0.000000 17 C 0.002421 0.000001 -0.000011 0.000004 5.110934 0.373677 18 H 0.000303 0.000000 0.000001 0.000000 0.373677 0.572501 19 H -0.000094 0.000000 0.000000 0.000000 0.369147 -0.031275 20 H 0.003156 0.000001 0.000008 0.000005 0.369728 -0.031205 19 20 1 C -0.004609 0.005142 2 C -0.030162 -0.029154 3 C 0.004918 -0.004687 4 C 0.000108 0.001964 5 C 0.000000 -0.000093 6 H 0.004408 -0.000046 7 H -0.000017 -0.000188 8 H -0.000221 -0.000035 9 H -0.003194 -0.003436 10 H -0.000173 -0.000043 11 H -0.000032 -0.000024 12 H -0.000031 0.000454 13 H -0.000094 0.003156 14 H 0.000000 0.000001 15 H 0.000000 0.000008 16 H 0.000000 0.000005 17 C 0.369147 0.369728 18 H -0.031275 -0.031205 19 H 0.586231 -0.031020 20 H -0.031020 0.577741 Mulliken atomic charges: 1 1 C -0.441708 2 C -0.064481 3 C -0.238818 4 C -0.252730 5 C -0.441684 6 H 0.135011 7 H 0.135211 8 H 0.146327 9 H 0.109397 10 H 0.121088 11 H 0.130442 12 H 0.119834 13 H 0.137475 14 H 0.137693 15 H 0.150182 16 H 0.137897 17 C -0.444518 18 H 0.145630 19 H 0.136018 20 H 0.141735 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.025159 2 C 0.044915 3 C 0.012712 4 C 0.004578 5 C -0.015912 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.021134 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.072024 2 C 0.152063 3 C 0.094072 4 C 0.126630 5 C 0.095791 6 H -0.043764 7 H -0.035233 8 H -0.020904 9 H -0.088710 10 H -0.060513 11 H -0.047094 12 H -0.065526 13 H -0.048657 14 H -0.034665 15 H -0.023697 16 H -0.046838 17 C 0.058040 18 H -0.019948 19 H -0.036557 20 H -0.026513 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.027877 2 C 0.063353 3 C -0.013536 4 C 0.012447 5 C -0.009410 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.024978 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 908.6114 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0156 Y= 0.0334 Z= 0.2016 Tot= 0.2050 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1283 YY= -41.7587 ZZ= -41.1002 XY= -0.0368 XZ= -0.0421 YZ= 0.1542 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4659 YY= -0.0963 ZZ= 0.5622 XY= -0.0368 XZ= -0.0421 YZ= 0.1542 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5696 YYY= -0.6799 ZZZ= 1.7345 XYY= -1.5159 XXY= 1.8621 XXZ= -0.4441 XZZ= -0.0069 YZZ= -0.1407 YYZ= -0.7816 XYZ= -0.3671 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -915.2678 YYYY= -249.9681 ZZZZ= -96.8771 XXXY= 0.1006 XXXZ= -1.6141 YYYX= -0.8559 YYYZ= 1.4862 ZZZX= 0.3494 ZZZY= -0.2122 XXYY= -195.7157 XXZZ= -167.5696 YYZZ= -59.4150 XXYZ= -0.8066 YYXZ= 0.0417 ZZXY= -0.0393 N-N= 2.525577051559D+02 E-N=-1.052036435952D+03 KE= 2.346284378432D+02 Exact polarizability: 74.355 -0.104 62.710 -0.018 0.025 58.308 Approx polarizability: 85.756 0.194 84.739 0.034 0.316 85.819 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044775 0.000021304 0.000242121 2 6 0.000007459 0.000017480 0.000273074 3 6 0.000033715 0.000040810 0.000300780 4 6 -0.000011364 0.000047519 0.000323645 5 6 0.000045473 0.000020248 0.000230879 6 1 0.000102486 0.000056963 0.000045345 7 1 -0.000067021 -0.000123800 0.000042044 8 1 0.000021942 -0.000014214 -0.000297805 9 1 -0.000069964 0.000007916 -0.000393503 10 1 -0.000023687 -0.000079169 0.000034927 11 1 -0.000023908 0.000011142 -0.000330272 12 1 0.000065653 0.000040730 -0.000361100 13 1 -0.000009861 -0.000078451 0.000032089 14 1 0.000014016 -0.000109145 0.000047630 15 1 -0.000019044 0.000027860 -0.000295268 16 1 -0.000069811 0.000095512 0.000083584 17 6 -0.000011614 -0.000071375 0.000224169 18 1 0.000018738 0.000056088 -0.000299400 19 1 0.000112097 -0.000005613 0.000048880 20 1 -0.000070529 0.000038195 0.000048181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393503 RMS 0.000143543 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= 1.8266292057D-04 Isotropic polarizability= 65.12 Bohr**3. 1 2 3 1 0.743051D+02 2 -0.104000D+00 0.626645D+02 3 -0.153722D-01 0.216648D-01 0.583959D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 2.7914185966D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 4 D= 7.7846124537D-04 Max difference in off-diagonal hyperpolarizabilities= 7.4591382836D-03 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 0.208525D+02 K= 2 block: 1 2 1 0.314168D+02 2 -0.162763D+02 -0.324502D+02 K= 3 block: 1 2 3 1 -0.287910D+02 2 0.720892D-01 -0.244179D+02 3 0.125327D+01 -0.162120D+01 0.471823D+02 Full mass-weighted force constant matrix: Low frequencies --- -4.0227 -0.0009 -0.0007 -0.0004 10.5764 23.7276 Low frequencies --- 80.8410 115.2628 181.3862 Diagonal vibrational polarizability: 0.8073638 0.8123027 0.9465568 Diagonal vibrational hyperpolarizability: -3.6833609 5.7931992 -7.5819125 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 -- 80.5864 115.1419 181.3736 Red. masses -- 1.6592 2.1913 2.4274 Frc consts -- 0.0063 0.0171 0.0470 IR Inten -- 0.0051 0.0134 0.0197 Raman Activ -- 0.0462 0.0340 0.0598 Depolar (P) -- 0.7481 0.7489 0.6867 Depolar (U) -- 0.8559 0.8564 0.8142 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 -0.04 -0.04 -0.10 0.13 0.07 -0.09 2 6 0.00 -0.03 -0.02 -0.03 0.03 0.04 -0.03 -0.06 0.04 3 6 0.00 -0.02 0.00 0.00 0.11 0.19 0.01 -0.12 0.12 4 6 0.02 0.10 0.16 -0.02 0.00 0.03 0.08 -0.06 0.05 5 6 0.00 -0.05 -0.08 -0.03 -0.10 -0.13 -0.05 0.16 -0.08 6 1 0.00 -0.04 0.01 -0.07 -0.07 -0.19 0.02 0.14 -0.32 7 1 -0.01 -0.04 0.15 -0.13 -0.01 -0.11 0.15 0.01 0.03 8 1 0.02 0.10 0.06 0.07 -0.08 -0.11 0.38 0.16 -0.10 9 1 0.01 -0.10 -0.02 -0.16 0.03 0.05 -0.14 -0.07 0.04 10 1 -0.06 0.03 -0.12 0.00 0.05 0.39 0.00 -0.13 0.13 11 1 0.05 -0.15 -0.01 0.02 0.31 0.20 0.02 -0.09 0.12 12 1 0.08 0.40 0.18 0.11 -0.04 0.03 0.18 -0.07 0.05 13 1 -0.01 -0.01 0.45 -0.14 0.03 0.00 0.16 -0.06 0.04 14 1 0.01 0.08 -0.42 0.11 -0.12 -0.13 -0.15 0.15 -0.03 15 1 -0.05 -0.40 -0.10 -0.18 -0.08 -0.14 -0.22 0.25 -0.09 16 1 0.01 0.07 0.09 -0.04 -0.18 -0.26 0.09 0.26 -0.25 17 6 -0.02 0.01 -0.11 0.12 0.01 -0.01 -0.13 -0.02 0.00 18 1 -0.08 0.10 -0.10 0.38 -0.02 -0.02 -0.10 0.00 0.00 19 1 0.01 -0.04 -0.07 0.03 0.01 -0.24 -0.17 0.06 -0.03 20 1 0.01 -0.01 -0.22 0.05 0.02 0.18 -0.20 -0.09 0.01 4 5 6 A A A Frequencies -- 230.1239 250.4118 259.4514 Red. masses -- 1.0509 1.0958 1.1285 Frc consts -- 0.0328 0.0405 0.0448 IR Inten -- 0.0127 0.0033 0.0031 Raman Activ -- 0.0482 0.0310 0.0756 Depolar (P) -- 0.3810 0.5607 0.4459 Depolar (U) -- 0.5518 0.7185 0.6168 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 -0.01 -0.02 -0.01 0.00 -0.02 -0.04 2 6 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 3 6 0.00 0.02 0.01 0.01 -0.01 0.01 0.01 0.02 0.07 4 6 0.00 0.01 0.00 0.02 0.03 0.06 0.02 -0.04 -0.03 5 6 0.01 -0.03 0.00 0.01 0.00 -0.01 0.01 0.01 0.00 6 1 -0.07 -0.17 -0.32 0.06 0.14 0.30 0.04 0.12 0.18 7 1 -0.19 -0.07 0.22 0.15 0.07 -0.32 0.10 0.06 -0.30 8 1 0.24 0.20 -0.04 -0.27 -0.30 -0.02 -0.16 -0.26 -0.05 9 1 -0.01 0.02 0.00 0.00 -0.01 -0.01 -0.03 0.00 0.02 10 1 -0.01 0.02 0.01 -0.01 0.01 -0.04 0.02 -0.03 0.21 11 1 0.00 0.03 0.01 0.05 -0.06 0.01 0.02 0.16 0.07 12 1 0.00 0.00 0.00 0.04 0.09 0.07 0.03 -0.12 -0.03 13 1 -0.02 0.02 0.00 0.01 0.00 0.13 0.02 -0.01 -0.11 14 1 0.11 -0.09 0.12 0.21 -0.14 0.27 -0.18 0.13 -0.25 15 1 -0.05 0.10 0.00 -0.21 0.33 -0.01 0.15 -0.28 -0.01 16 1 -0.02 -0.14 -0.13 0.00 -0.22 -0.37 0.04 0.21 0.28 17 6 0.01 0.00 0.03 -0.03 0.01 -0.03 -0.02 0.02 -0.01 18 1 -0.43 0.09 0.04 -0.16 0.07 -0.03 -0.33 0.13 0.00 19 1 0.19 -0.18 0.39 0.02 -0.02 0.07 0.10 -0.10 0.23 20 1 0.24 0.08 -0.32 0.02 0.00 -0.16 0.12 0.04 -0.28 7 8 9 A A A Frequencies -- 320.5126 380.4167 442.3585 Red. masses -- 2.4507 2.2852 2.4073 Frc consts -- 0.1483 0.1948 0.2775 IR Inten -- 0.0111 0.1331 0.1980 Raman Activ -- 0.9540 0.4188 2.7605 Depolar (P) -- 0.1501 0.7371 0.1135 Depolar (U) -- 0.2610 0.8487 0.2039 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.09 -0.02 0.16 0.07 0.01 0.15 -0.16 -0.03 2 6 -0.02 -0.03 -0.01 -0.02 -0.11 -0.05 0.13 -0.03 0.16 3 6 0.02 0.06 0.04 -0.08 0.10 0.01 -0.03 0.05 -0.04 4 6 0.11 0.09 -0.04 -0.08 0.13 -0.04 -0.10 0.06 -0.04 5 6 0.20 -0.02 0.00 0.01 -0.03 0.02 -0.08 -0.01 0.02 6 1 -0.07 -0.22 -0.10 0.09 0.36 0.07 0.09 -0.16 -0.18 7 1 -0.22 -0.08 0.04 0.47 0.01 -0.01 0.01 -0.07 -0.16 8 1 -0.02 -0.05 -0.02 0.14 0.10 0.01 0.36 -0.36 -0.06 9 1 -0.03 -0.04 -0.01 -0.01 -0.14 -0.05 0.18 -0.04 0.15 10 1 -0.07 0.04 0.14 -0.22 0.06 0.19 -0.03 0.09 -0.15 11 1 0.02 0.18 0.04 -0.07 0.28 0.02 -0.17 -0.07 -0.04 12 1 0.13 0.06 -0.04 -0.10 0.12 -0.04 -0.15 0.07 -0.04 13 1 0.07 0.10 -0.05 -0.13 0.13 -0.03 -0.15 0.06 -0.03 14 1 0.32 -0.04 0.01 0.15 -0.06 0.02 -0.06 -0.02 0.03 15 1 0.30 -0.04 0.01 0.09 -0.05 0.02 -0.04 -0.01 0.02 16 1 0.09 -0.14 0.07 -0.12 -0.17 0.07 -0.12 -0.05 0.05 17 6 -0.21 0.00 0.02 -0.01 -0.17 0.02 -0.03 0.10 -0.02 18 1 -0.13 -0.05 0.01 -0.08 -0.28 0.02 -0.02 0.36 -0.02 19 1 -0.32 0.27 -0.05 0.02 -0.16 0.11 -0.11 0.24 -0.12 20 1 -0.42 -0.15 0.12 0.02 -0.12 0.06 -0.21 -0.13 -0.18 10 11 12 A A A Frequencies -- 447.6717 751.8323 821.2824 Red. masses -- 2.1143 1.1172 2.3713 Frc consts -- 0.2497 0.3721 0.9424 IR Inten -- 0.0350 2.5963 0.4761 Raman Activ -- 1.2004 0.2987 7.5695 Depolar (P) -- 0.3725 0.5994 0.1556 Depolar (U) -- 0.5428 0.7495 0.2693 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.02 0.00 0.00 0.00 -0.10 0.09 0.01 2 6 -0.13 -0.01 0.17 -0.01 0.00 0.00 0.02 0.01 0.14 3 6 -0.12 -0.09 0.01 -0.02 -0.04 -0.03 0.13 0.14 -0.06 4 6 0.04 0.04 -0.06 0.00 -0.04 -0.06 0.03 -0.05 0.00 5 6 0.12 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.00 6 1 -0.11 0.24 -0.10 0.00 -0.01 -0.02 -0.22 0.23 -0.18 7 1 0.06 0.09 -0.14 -0.01 0.00 0.00 -0.14 0.18 -0.17 8 1 0.12 -0.08 -0.05 0.02 -0.02 0.00 0.15 -0.10 -0.03 9 1 -0.18 -0.01 0.17 0.04 0.02 0.00 0.14 0.00 0.13 10 1 -0.11 -0.02 -0.24 0.06 -0.17 0.34 0.25 0.16 -0.18 11 1 -0.33 -0.32 0.00 -0.07 0.36 -0.02 0.05 0.01 -0.06 12 1 0.08 0.04 -0.06 0.04 0.52 -0.02 0.01 0.12 0.01 13 1 0.11 0.03 -0.04 0.02 -0.23 0.47 -0.18 -0.07 0.13 14 1 0.21 -0.03 0.03 -0.16 -0.05 0.19 -0.29 -0.02 0.09 15 1 0.26 -0.01 0.01 0.21 0.18 0.01 -0.03 0.12 0.01 16 1 0.01 -0.12 0.09 0.00 0.04 0.08 0.17 0.18 -0.04 17 6 0.06 0.02 -0.03 0.01 0.03 0.01 -0.04 -0.19 -0.03 18 1 0.18 0.24 -0.03 0.04 0.05 0.01 -0.01 0.03 -0.04 19 1 0.08 -0.26 -0.19 0.01 -0.01 -0.01 -0.08 -0.21 -0.16 20 1 0.19 0.10 -0.13 0.03 0.05 0.01 -0.10 -0.32 -0.20 13 14 15 A A A Frequencies -- 873.7440 907.1070 939.2934 Red. masses -- 1.2587 1.8797 1.1823 Frc consts -- 0.5662 0.9113 0.6146 IR Inten -- 0.9780 0.5497 1.6803 Raman Activ -- 2.3977 6.5810 1.0582 Depolar (P) -- 0.5560 0.6580 0.6682 Depolar (U) -- 0.7147 0.7938 0.8011 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.05 -0.09 0.03 -0.03 -0.02 -0.07 2 6 0.03 0.02 -0.02 -0.09 -0.01 -0.03 0.02 -0.04 0.00 3 6 0.02 0.01 0.11 -0.08 0.13 -0.03 -0.02 0.01 0.00 4 6 -0.01 0.02 -0.05 0.00 -0.10 0.06 -0.01 -0.01 0.01 5 6 -0.04 -0.02 -0.04 0.12 -0.04 -0.01 0.02 -0.01 0.00 6 1 0.09 -0.09 0.09 -0.03 0.11 -0.02 0.02 0.10 0.15 7 1 -0.02 -0.02 0.05 0.25 -0.15 0.04 0.26 -0.21 0.22 8 1 -0.13 0.08 0.00 0.15 -0.05 0.02 -0.26 0.37 -0.01 9 1 -0.20 -0.06 -0.02 -0.10 -0.11 -0.04 -0.09 0.34 0.02 10 1 0.04 0.14 -0.29 -0.11 0.18 -0.19 -0.07 0.02 0.00 11 1 -0.06 -0.39 0.10 -0.11 -0.05 -0.04 -0.02 0.01 0.00 12 1 0.32 0.12 -0.03 -0.02 -0.06 0.06 -0.02 -0.01 0.01 13 1 -0.24 -0.01 0.08 -0.26 -0.09 0.08 -0.07 0.00 0.01 14 1 -0.23 -0.09 0.23 -0.30 0.02 0.03 -0.05 0.00 0.00 15 1 0.36 0.19 -0.01 -0.06 0.17 -0.01 -0.01 0.03 0.00 16 1 -0.13 0.00 0.22 0.47 0.35 -0.17 0.08 0.06 -0.03 17 6 0.02 -0.01 -0.03 0.00 0.07 -0.01 0.04 -0.02 0.07 18 1 -0.10 -0.16 -0.02 -0.01 -0.12 0.00 0.02 0.45 0.06 19 1 0.02 0.14 0.12 0.04 0.03 0.09 -0.07 0.12 -0.13 20 1 -0.06 -0.05 0.04 0.07 0.20 0.15 -0.14 -0.32 -0.27 16 17 18 A A A Frequencies -- 970.5759 978.0203 1036.8802 Red. masses -- 1.6934 1.6041 1.3177 Frc consts -- 0.9399 0.9040 0.8347 IR Inten -- 1.5853 1.1579 0.2620 Raman Activ -- 5.2231 3.4791 0.6087 Depolar (P) -- 0.6715 0.6407 0.5872 Depolar (U) -- 0.8035 0.7810 0.7399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.09 -0.01 0.11 0.05 -0.02 -0.02 0.04 0.03 2 6 0.11 -0.03 0.00 0.04 0.10 0.01 0.04 -0.03 -0.05 3 6 -0.11 -0.03 0.02 -0.08 -0.01 0.02 -0.04 -0.04 0.00 4 6 -0.04 -0.04 0.02 -0.05 -0.03 0.02 -0.06 0.00 0.07 5 6 0.07 0.02 0.00 0.07 0.01 0.00 0.04 0.00 -0.07 6 1 -0.10 0.08 -0.09 0.36 -0.51 0.18 -0.07 0.02 -0.11 7 1 -0.15 0.15 -0.11 -0.36 0.14 0.03 -0.12 0.12 -0.12 8 1 0.01 -0.03 -0.03 -0.24 -0.03 0.00 0.11 -0.13 0.00 9 1 0.12 -0.24 -0.01 -0.07 0.24 0.02 0.41 0.05 -0.06 10 1 -0.09 -0.05 0.05 -0.07 -0.01 0.02 -0.36 -0.03 0.09 11 1 -0.27 0.01 0.03 -0.21 0.02 0.02 0.38 -0.03 -0.01 12 1 -0.15 -0.01 0.02 -0.16 0.00 0.02 0.19 -0.20 0.06 13 1 0.01 -0.05 0.05 -0.08 -0.03 0.04 -0.28 0.08 -0.10 14 1 0.08 0.05 -0.08 0.01 0.04 -0.06 -0.09 -0.04 0.12 15 1 -0.07 -0.02 -0.01 -0.05 0.02 -0.01 0.30 0.16 -0.04 16 1 0.15 0.06 -0.10 0.19 0.11 -0.10 0.01 0.06 0.11 17 6 0.11 0.00 -0.04 -0.05 -0.09 -0.02 -0.01 0.01 0.04 18 1 -0.23 -0.19 -0.03 0.05 -0.02 -0.03 0.11 0.20 0.04 19 1 0.05 0.56 0.27 -0.03 -0.26 -0.12 -0.02 -0.12 -0.12 20 1 -0.23 -0.30 0.01 0.04 -0.03 -0.08 0.05 0.02 -0.07 19 20 21 A A A Frequencies -- 1056.8447 1089.7752 1177.8238 Red. masses -- 2.2259 2.0103 2.1303 Frc consts -- 1.4648 1.4066 1.7413 IR Inten -- 0.2448 0.5148 2.1824 Raman Activ -- 7.7520 2.6122 5.0248 Depolar (P) -- 0.6260 0.7182 0.5462 Depolar (U) -- 0.7700 0.8360 0.7065 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.02 -0.03 0.05 -0.05 0.01 -0.06 0.09 2 6 0.04 -0.07 -0.01 0.02 -0.13 0.03 -0.07 0.17 -0.05 3 6 -0.08 0.02 -0.03 0.15 -0.08 0.03 0.00 -0.13 0.04 4 6 0.22 0.07 -0.03 -0.09 0.11 -0.07 0.01 0.13 -0.06 5 6 -0.11 -0.14 0.07 0.06 -0.04 0.02 0.02 -0.08 0.03 6 1 0.08 -0.14 0.02 0.04 -0.06 0.05 -0.10 0.08 -0.09 7 1 -0.20 0.11 -0.03 -0.12 0.05 0.03 0.14 -0.03 -0.07 8 1 -0.12 0.00 -0.02 -0.20 0.10 -0.03 0.32 -0.20 0.05 9 1 0.09 -0.07 -0.01 -0.17 -0.29 0.04 -0.04 0.42 -0.03 10 1 -0.48 0.07 0.01 -0.01 -0.07 0.05 0.03 -0.16 0.12 11 1 -0.18 0.09 -0.03 0.07 -0.08 0.03 0.19 -0.01 0.04 12 1 0.33 -0.02 -0.04 -0.41 0.14 -0.07 -0.06 0.05 -0.06 13 1 0.15 0.09 -0.09 -0.40 0.14 -0.07 -0.12 0.16 -0.11 14 1 -0.44 -0.09 0.09 -0.21 0.03 -0.05 -0.30 -0.02 -0.01 15 1 -0.31 0.00 0.07 -0.19 0.08 0.01 -0.21 0.08 0.03 16 1 0.11 0.11 -0.03 0.30 0.20 -0.15 0.24 0.16 -0.08 17 6 0.00 0.03 0.02 -0.02 0.07 0.02 0.05 -0.06 -0.03 18 1 0.05 0.07 0.02 0.08 0.02 0.02 -0.15 -0.06 -0.03 19 1 0.00 -0.02 -0.02 0.04 -0.10 0.03 -0.01 0.19 0.02 20 1 0.04 0.06 0.01 0.10 0.21 0.09 -0.13 -0.24 -0.07 22 23 24 A A A Frequencies -- 1205.6709 1217.6056 1287.0134 Red. masses -- 1.7490 1.9749 1.3571 Frc consts -- 1.4980 1.7251 1.3245 IR Inten -- 3.2705 0.2922 2.5467 Raman Activ -- 5.0519 0.9561 0.6057 Depolar (P) -- 0.7492 0.3963 0.5741 Depolar (U) -- 0.8566 0.5677 0.7295 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 -0.05 0.00 -0.02 -0.07 0.02 0.01 -0.03 2 6 0.17 0.07 0.02 -0.01 0.02 0.17 -0.05 -0.01 0.08 3 6 -0.04 -0.03 0.07 0.01 -0.04 -0.13 -0.01 0.01 -0.01 4 6 -0.01 0.01 -0.03 0.01 0.05 0.12 -0.02 -0.05 -0.08 5 6 0.01 -0.01 0.02 -0.01 -0.03 -0.08 0.01 0.05 0.08 6 1 -0.16 0.29 0.02 0.08 0.00 0.14 0.07 -0.04 0.07 7 1 0.29 -0.18 0.07 0.06 -0.11 0.15 -0.03 -0.03 0.08 8 1 0.00 0.26 -0.02 -0.18 0.19 -0.02 -0.08 0.04 -0.01 9 1 0.48 0.19 0.02 -0.10 0.10 0.18 0.15 0.15 0.08 10 1 -0.04 -0.01 0.00 -0.04 -0.14 0.21 -0.27 0.04 0.01 11 1 -0.23 -0.09 0.08 0.07 0.29 -0.11 0.52 -0.06 -0.02 12 1 0.00 0.05 -0.02 0.01 -0.28 0.10 0.41 0.14 -0.06 13 1 -0.02 -0.01 0.03 -0.02 0.16 -0.20 -0.29 -0.10 0.13 14 1 -0.01 0.02 -0.04 -0.15 -0.09 0.16 0.18 0.11 -0.17 15 1 -0.09 -0.02 0.02 0.25 0.16 -0.05 -0.20 -0.17 0.05 16 1 0.05 0.02 -0.05 -0.04 0.06 0.14 0.01 -0.08 -0.15 17 6 -0.10 0.00 -0.05 0.01 0.01 -0.10 0.02 0.01 -0.05 18 1 0.11 -0.25 -0.06 -0.13 -0.36 -0.08 -0.08 -0.14 -0.04 19 1 0.02 -0.31 -0.01 0.08 0.10 0.18 0.06 0.06 0.10 20 1 0.13 0.27 0.10 -0.06 0.04 0.17 -0.06 -0.01 0.10 25 26 27 A A A Frequencies -- 1318.5825 1346.1750 1376.2550 Red. masses -- 1.2526 1.1149 1.3893 Frc consts -- 1.2831 1.1904 1.5504 IR Inten -- 3.1793 0.4438 0.9765 Raman Activ -- 1.8224 19.3859 2.5465 Depolar (P) -- 0.7448 0.7499 0.7245 Depolar (U) -- 0.8538 0.8571 0.8403 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.05 0.00 0.00 0.00 0.01 -0.01 -0.05 2 6 -0.04 0.00 0.02 0.00 -0.04 0.02 -0.10 0.09 0.01 3 6 -0.08 0.02 0.02 0.00 0.04 0.05 0.02 -0.02 0.03 4 6 -0.07 0.05 -0.01 0.00 -0.02 -0.03 0.10 -0.02 0.00 5 6 0.02 -0.05 0.01 0.00 -0.02 -0.04 -0.01 0.03 -0.02 6 1 0.09 -0.07 0.07 0.00 0.01 0.00 0.11 -0.08 0.12 7 1 0.00 -0.04 0.08 -0.05 0.02 0.01 0.08 -0.10 0.12 8 1 -0.11 0.06 -0.03 -0.01 -0.01 0.00 -0.03 0.03 -0.04 9 1 0.38 -0.30 -0.02 0.02 0.27 0.04 0.53 -0.47 -0.04 10 1 0.56 -0.06 -0.03 -0.31 0.13 -0.07 -0.15 0.03 -0.03 11 1 0.30 -0.07 0.01 0.38 -0.17 0.04 -0.02 -0.01 0.03 12 1 0.21 -0.03 -0.01 -0.53 0.10 -0.03 -0.46 0.06 0.00 13 1 0.41 0.01 -0.03 0.52 -0.10 0.06 -0.28 0.01 0.01 14 1 -0.11 -0.01 -0.03 -0.09 -0.05 0.06 -0.01 -0.02 0.09 15 1 -0.03 0.10 0.01 0.10 0.07 -0.03 0.01 -0.07 -0.02 16 1 0.15 0.11 -0.03 0.00 0.02 0.03 -0.12 -0.08 0.06 17 6 0.00 -0.01 0.01 0.00 0.00 -0.03 0.03 -0.01 0.02 18 1 0.01 0.08 0.01 -0.01 -0.05 -0.03 -0.10 0.00 0.02 19 1 -0.03 0.05 -0.01 0.02 0.06 0.07 -0.01 -0.02 -0.09 20 1 0.03 0.01 0.00 0.01 0.05 0.06 -0.09 -0.14 -0.04 28 29 30 A A A Frequencies -- 1389.1531 1420.1392 1428.6491 Red. masses -- 1.3410 1.5501 1.2645 Frc consts -- 1.5247 1.8420 1.5206 IR Inten -- 3.4534 1.8801 4.4563 Raman Activ -- 11.9069 2.1855 3.6472 Depolar (P) -- 0.7463 0.6824 0.7498 Depolar (U) -- 0.8547 0.8112 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 0.02 -0.02 -0.01 -0.07 0.07 -0.01 2 6 -0.09 -0.12 -0.02 -0.07 0.03 0.00 0.01 -0.04 0.00 3 6 0.03 0.01 0.03 0.15 -0.01 0.00 0.00 0.01 0.00 4 6 0.03 0.01 0.02 -0.13 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 -0.01 0.02 -0.02 0.01 -0.02 -0.01 0.00 6 1 0.01 -0.06 -0.09 -0.01 0.07 -0.02 0.13 -0.34 0.12 7 1 -0.09 0.05 0.01 -0.07 0.00 0.02 0.32 -0.10 0.16 8 1 -0.11 -0.09 0.01 -0.09 0.04 0.01 0.26 -0.30 -0.06 9 1 0.50 0.59 -0.01 0.27 -0.07 -0.02 -0.02 0.14 0.01 10 1 0.32 -0.02 -0.02 -0.49 0.08 0.02 0.07 0.00 0.01 11 1 -0.35 -0.03 0.03 -0.44 0.02 0.01 -0.01 -0.04 0.00 12 1 -0.06 -0.02 0.02 0.35 -0.03 0.01 0.01 -0.01 0.00 13 1 -0.18 0.04 -0.02 0.45 -0.05 0.00 0.05 0.00 0.00 14 1 0.01 -0.01 0.03 -0.05 0.02 -0.06 0.07 0.00 -0.04 15 1 -0.02 -0.02 -0.01 -0.03 0.08 0.01 0.08 0.04 0.01 16 1 -0.04 -0.01 0.05 0.05 0.01 -0.01 0.06 0.07 -0.03 17 6 0.01 0.01 -0.04 0.03 0.01 0.01 0.02 0.10 0.03 18 1 -0.05 0.01 -0.03 -0.14 -0.10 0.01 -0.09 -0.41 0.02 19 1 0.03 0.13 0.11 -0.01 -0.03 -0.12 0.06 -0.34 -0.18 20 1 0.01 0.09 0.14 -0.08 -0.10 -0.03 -0.22 -0.24 -0.19 31 32 33 A A A Frequencies -- 1442.3029 1448.5817 1509.7033 Red. masses -- 1.2437 1.2387 1.0724 Frc consts -- 1.5244 1.5314 1.4400 IR Inten -- 1.4795 3.0578 0.1028 Raman Activ -- 3.7500 2.0334 12.2034 Depolar (P) -- 0.6876 0.6481 0.7416 Depolar (U) -- 0.8149 0.7865 0.8516 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 0.07 -0.06 0.03 -0.02 -0.01 0.00 2 6 -0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 3 6 0.01 -0.01 0.00 -0.04 0.01 0.00 0.00 0.05 -0.03 4 6 0.02 0.00 0.00 0.02 0.00 0.00 0.00 -0.03 0.02 5 6 -0.13 -0.05 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 6 1 -0.03 0.08 -0.03 -0.14 0.31 -0.20 0.06 -0.07 0.14 7 1 -0.07 0.02 -0.04 -0.33 0.13 -0.18 0.01 0.06 -0.16 8 1 -0.07 0.07 0.02 -0.31 0.26 0.08 0.17 0.17 0.00 9 1 0.05 -0.03 -0.01 -0.02 0.03 -0.01 -0.02 0.00 0.00 10 1 -0.03 -0.01 0.02 0.15 -0.04 0.04 0.01 -0.13 0.49 11 1 -0.04 -0.02 0.01 0.10 -0.07 0.00 -0.06 -0.50 -0.03 12 1 -0.06 0.03 0.00 -0.07 0.00 0.00 0.03 0.30 0.03 13 1 -0.06 0.02 -0.02 -0.04 0.01 0.00 0.01 0.09 -0.29 14 1 0.50 -0.02 -0.24 -0.04 0.00 0.03 0.00 -0.02 0.06 15 1 0.53 0.18 0.07 -0.05 -0.02 -0.01 -0.02 -0.06 -0.01 16 1 0.33 0.36 -0.27 -0.03 -0.03 0.03 0.01 0.01 0.01 17 6 0.00 -0.01 0.00 0.02 0.09 0.03 0.02 -0.01 0.00 18 1 -0.01 0.03 0.00 -0.12 -0.37 0.03 -0.29 0.07 0.01 19 1 0.00 0.02 0.00 0.04 -0.31 -0.22 -0.07 0.01 -0.21 20 1 0.00 0.00 0.02 -0.21 -0.24 -0.19 0.05 0.09 0.16 34 35 36 A A A Frequencies -- 1520.3996 1523.5174 1526.8408 Red. masses -- 1.0465 1.0552 1.0606 Frc consts -- 1.4253 1.4431 1.4568 IR Inten -- 0.4208 1.3013 0.9031 Raman Activ -- 42.8036 10.1768 1.8758 Depolar (P) -- 0.7494 0.7407 0.7140 Depolar (U) -- 0.8567 0.8511 0.8331 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.03 0.01 0.01 0.01 0.01 0.02 0.02 2 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 3 6 0.00 0.01 -0.01 0.00 -0.02 0.01 0.01 0.03 -0.03 4 6 0.00 -0.01 0.01 -0.02 -0.04 0.02 0.01 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.02 -0.01 0.01 -0.02 0.01 6 1 -0.04 0.31 0.09 -0.06 -0.08 -0.23 -0.07 -0.18 -0.34 7 1 -0.24 -0.12 0.43 0.14 -0.02 0.01 0.25 -0.03 -0.03 8 1 -0.03 -0.35 -0.05 -0.20 -0.07 0.02 -0.29 -0.07 0.03 9 1 -0.01 0.02 0.00 0.01 -0.03 0.00 0.02 -0.08 0.00 10 1 -0.01 -0.05 0.17 -0.02 0.04 -0.14 -0.05 -0.08 0.33 11 1 -0.03 -0.18 -0.01 0.03 0.14 0.01 -0.04 -0.33 -0.02 12 1 0.01 0.12 0.01 0.07 0.44 0.04 -0.02 -0.02 0.00 13 1 -0.02 0.04 -0.12 0.08 0.13 -0.43 -0.01 -0.01 0.03 14 1 0.00 -0.01 0.03 0.03 -0.13 0.35 -0.03 0.08 -0.22 15 1 0.01 -0.05 0.00 0.03 -0.38 -0.02 -0.04 0.25 0.01 16 1 0.01 0.00 -0.03 0.13 0.13 -0.11 -0.09 -0.09 0.09 17 6 -0.02 -0.01 0.03 -0.01 0.01 -0.01 -0.03 0.00 -0.02 18 1 0.22 -0.25 0.01 0.14 0.04 -0.01 0.35 0.06 -0.02 19 1 -0.11 0.27 -0.02 0.08 -0.09 0.16 0.13 -0.06 0.34 20 1 0.23 0.06 -0.39 -0.11 -0.08 0.01 -0.12 -0.13 -0.08 37 38 39 A A A Frequencies -- 1530.5049 1535.5776 1539.0669 Red. masses -- 1.0412 1.0547 1.0677 Frc consts -- 1.4370 1.4653 1.4901 IR Inten -- 7.6715 2.1880 2.6412 Raman Activ -- 12.4316 30.7656 3.9778 Depolar (P) -- 0.7499 0.7490 0.7495 Depolar (U) -- 0.8571 0.8565 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 -0.03 -0.01 -0.01 0.00 0.02 2 6 0.00 0.00 0.00 -0.03 -0.01 -0.01 -0.02 0.00 0.02 3 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 -0.01 4 6 0.00 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.04 -0.03 5 6 0.00 -0.03 -0.04 0.00 0.01 0.00 -0.02 0.02 -0.02 6 1 0.02 0.05 0.08 0.13 0.08 0.41 0.02 -0.22 -0.10 7 1 -0.06 0.00 0.02 -0.23 0.10 -0.17 0.18 0.06 -0.24 8 1 0.06 0.01 -0.01 0.39 0.26 -0.01 -0.03 0.19 0.03 9 1 -0.01 0.00 0.00 0.05 0.02 -0.02 0.04 0.00 0.02 10 1 -0.03 0.01 -0.02 0.02 -0.01 0.03 -0.03 -0.03 0.13 11 1 0.02 0.01 0.00 -0.05 -0.03 0.00 -0.01 -0.13 -0.01 12 1 0.03 0.05 -0.01 0.01 0.02 0.01 0.00 -0.31 -0.04 13 1 -0.02 -0.01 -0.01 0.03 0.02 -0.04 0.00 -0.09 0.30 14 1 0.46 -0.14 0.12 -0.07 0.00 0.03 0.09 -0.14 0.36 15 1 -0.44 0.20 -0.04 0.06 -0.07 0.00 -0.01 -0.36 -0.03 16 1 0.04 0.39 0.58 0.01 -0.04 -0.10 0.13 0.18 -0.06 17 6 0.00 0.00 0.00 -0.02 0.02 -0.01 -0.01 -0.01 0.02 18 1 0.06 0.02 0.00 0.42 0.01 -0.02 0.12 -0.19 0.01 19 1 0.03 -0.03 0.06 0.16 -0.08 0.39 -0.10 0.23 -0.04 20 1 -0.04 -0.03 0.00 -0.17 -0.19 -0.13 0.19 0.06 -0.27 40 41 42 A A A Frequencies -- 1542.8631 3001.4174 3009.0341 Red. masses -- 1.0618 1.0790 1.0631 Frc consts -- 1.4891 5.7271 5.6715 IR Inten -- 9.5822 6.5747 22.9785 Raman Activ -- 1.0789 120.0326 23.5082 Depolar (P) -- 0.6440 0.3178 0.1644 Depolar (U) -- 0.7835 0.4823 0.2823 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 2 6 -0.02 -0.01 0.02 0.00 0.00 -0.07 0.00 0.00 -0.03 3 6 0.00 -0.02 0.01 0.00 -0.01 0.03 0.01 0.05 -0.04 4 6 0.01 -0.04 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 5 6 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.04 -0.22 -0.02 0.04 0.02 -0.02 -0.02 -0.01 0.01 7 1 0.14 0.08 -0.29 -0.02 -0.05 -0.02 0.01 0.03 0.01 8 1 0.03 0.26 0.03 0.00 0.01 -0.05 -0.01 0.01 -0.10 9 1 0.06 0.03 0.02 0.04 -0.05 0.88 0.02 -0.02 0.38 10 1 -0.01 0.06 -0.19 0.02 0.11 0.05 -0.08 -0.55 -0.19 11 1 0.04 0.20 0.01 -0.01 0.01 -0.44 0.01 0.00 0.65 12 1 0.00 0.27 0.03 0.00 0.00 -0.01 0.00 0.01 -0.21 13 1 -0.03 0.07 -0.26 0.00 0.02 0.01 0.01 0.10 0.04 14 1 -0.01 0.09 -0.26 0.00 -0.01 -0.01 0.00 0.04 0.01 15 1 -0.03 0.28 0.02 0.00 0.00 0.02 0.00 0.00 -0.03 16 1 -0.09 -0.10 0.09 -0.01 0.01 -0.01 0.03 -0.02 0.01 17 6 -0.01 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.01 18 1 0.09 -0.26 0.01 0.00 0.00 -0.07 0.00 0.00 -0.09 19 1 -0.13 0.27 -0.10 0.04 0.01 -0.01 -0.02 0.00 0.01 20 1 0.24 0.09 -0.33 -0.02 0.02 -0.01 0.01 -0.01 0.01 43 44 45 A A A Frequencies -- 3028.0673 3034.7689 3039.9925 Red. masses -- 1.0659 1.0366 1.0603 Frc consts -- 5.7586 5.6249 5.7734 IR Inten -- 35.4008 33.2832 39.8042 Raman Activ -- 72.2526 8.3391 40.0909 Depolar (P) -- 0.2547 0.0798 0.4546 Depolar (U) -- 0.4060 0.1478 0.6251 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.03 -0.02 0.01 -0.01 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.03 0.04 4 6 0.00 0.03 -0.06 0.00 0.00 -0.01 0.00 -0.02 -0.01 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.00 6 1 -0.02 -0.01 0.01 0.38 0.13 -0.16 -0.19 -0.06 0.08 7 1 0.01 0.04 0.02 -0.10 -0.39 -0.17 0.06 0.22 0.09 8 1 0.00 0.00 -0.05 0.04 -0.04 0.55 -0.02 0.02 -0.22 9 1 0.00 0.00 0.07 0.00 0.00 -0.01 0.00 0.01 -0.14 10 1 -0.04 -0.28 -0.09 -0.01 -0.06 -0.02 -0.05 -0.35 -0.11 11 1 0.00 0.01 0.02 0.00 0.00 0.01 0.00 0.01 -0.36 12 1 -0.01 -0.03 0.85 0.00 0.00 0.07 0.00 -0.01 0.05 13 1 -0.04 -0.36 -0.15 0.00 0.02 0.01 0.03 0.30 0.11 14 1 0.00 0.03 0.01 0.00 0.03 0.01 -0.03 -0.23 -0.09 15 1 0.00 0.00 -0.10 0.00 0.00 -0.04 -0.01 -0.01 0.20 16 1 -0.03 0.03 -0.01 0.02 -0.02 0.01 -0.13 0.10 -0.06 17 6 0.00 0.00 0.00 0.01 0.02 0.02 0.01 0.02 0.01 18 1 0.00 0.00 0.01 -0.01 0.01 -0.39 -0.01 0.00 -0.38 19 1 0.02 0.00 -0.01 -0.27 -0.07 0.10 -0.29 -0.08 0.11 20 1 -0.03 0.03 -0.01 0.16 -0.16 0.07 0.19 -0.19 0.08 46 47 48 A A A Frequencies -- 3040.6183 3041.4584 3068.6923 Red. masses -- 1.0702 1.0382 1.1016 Frc consts -- 5.8294 5.6585 6.1119 IR Inten -- 21.3485 17.2072 34.7495 Raman Activ -- 46.9709 294.5792 40.6142 Depolar (P) -- 0.3160 0.0020 0.6787 Depolar (U) -- 0.4802 0.0039 0.8086 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.01 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 -0.01 -0.04 -0.05 0.00 -0.02 -0.01 0.00 -0.02 -0.03 4 6 0.00 0.03 0.01 0.00 0.00 0.00 0.00 -0.05 -0.05 5 6 0.02 0.01 -0.01 -0.03 -0.02 0.01 0.00 0.02 0.02 6 1 -0.08 -0.03 0.04 -0.16 -0.05 0.06 0.01 0.00 0.00 7 1 0.02 0.07 0.03 0.04 0.16 0.07 -0.01 -0.05 -0.02 8 1 -0.01 0.01 -0.17 -0.02 0.02 -0.22 0.00 0.00 -0.04 9 1 0.00 -0.01 0.11 0.00 0.00 0.00 0.00 0.00 0.07 10 1 0.07 0.47 0.15 0.03 0.19 0.06 0.04 0.29 0.09 11 1 0.00 -0.01 0.40 0.00 0.00 0.00 0.00 -0.01 0.25 12 1 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 -0.03 0.41 13 1 -0.03 -0.32 -0.12 -0.01 -0.04 -0.01 0.07 0.68 0.25 14 1 -0.03 -0.24 -0.10 0.06 0.45 0.18 -0.03 -0.23 -0.09 15 1 -0.01 -0.01 0.29 0.02 0.02 -0.48 0.01 0.01 -0.22 16 1 -0.20 0.16 -0.09 0.31 -0.24 0.14 0.03 -0.02 0.02 17 6 0.01 0.01 0.02 0.01 0.02 0.02 -0.01 0.00 0.00 18 1 -0.01 0.01 -0.34 -0.01 0.00 -0.32 0.00 0.00 0.06 19 1 -0.19 -0.06 0.08 -0.21 -0.06 0.08 0.07 0.02 -0.03 20 1 0.10 -0.10 0.05 0.13 -0.13 0.06 0.02 -0.02 0.01 49 50 51 A A A Frequencies -- 3096.5439 3102.5981 3106.2007 Red. masses -- 1.1011 1.1008 1.1027 Frc consts -- 6.2203 6.2431 6.2688 IR Inten -- 5.0711 54.3226 78.8784 Raman Activ -- 12.4092 77.7433 39.5032 Depolar (P) -- 0.7426 0.5502 0.7088 Depolar (U) -- 0.8523 0.7099 0.8296 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.06 0.00 0.02 0.06 0.01 0.01 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 5 6 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.04 -0.07 6 1 -0.36 -0.12 0.13 0.18 0.06 -0.06 -0.17 -0.05 0.07 7 1 0.07 0.24 0.09 -0.10 -0.40 -0.16 -0.01 -0.05 -0.02 8 1 0.04 -0.04 0.52 -0.04 0.05 -0.50 0.01 -0.01 0.10 9 1 0.00 0.00 0.01 -0.01 0.01 -0.15 0.00 0.00 0.05 10 1 0.00 0.01 0.00 -0.01 -0.04 -0.01 0.01 0.07 0.02 11 1 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 0.07 12 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.19 13 1 0.00 0.01 0.00 0.00 0.03 0.01 0.02 0.21 0.08 14 1 0.00 -0.02 -0.01 0.01 0.10 0.04 0.08 0.57 0.21 15 1 0.00 0.00 -0.01 -0.01 -0.01 0.14 -0.03 -0.04 0.66 16 1 0.01 -0.01 0.00 0.02 -0.02 0.01 0.04 -0.04 0.00 17 6 -0.03 -0.02 0.05 -0.03 -0.02 0.05 0.00 0.01 -0.01 18 1 -0.02 0.00 -0.45 -0.02 0.00 -0.43 0.00 0.00 0.13 19 1 0.48 0.14 -0.17 0.46 0.13 -0.16 -0.05 -0.01 0.02 20 1 -0.09 0.08 -0.02 -0.06 0.05 -0.01 0.08 -0.08 0.03 52 53 54 A A A Frequencies -- 3108.0868 3110.3380 3118.2183 Red. masses -- 1.1023 1.1019 1.1000 Frc consts -- 6.2737 6.2804 6.3019 IR Inten -- 54.0229 40.6482 45.5570 Raman Activ -- 79.1621 90.7642 63.4114 Depolar (P) -- 0.7370 0.6318 0.6740 Depolar (U) -- 0.8486 0.7744 0.8052 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 0.00 0.01 0.01 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 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 5 6 -0.01 0.00 -0.02 -0.05 0.07 -0.03 0.00 -0.01 0.00 6 1 0.61 0.19 -0.25 -0.09 -0.03 0.04 -0.03 -0.01 0.01 7 1 0.14 0.59 0.25 -0.02 -0.08 -0.03 -0.01 -0.03 -0.01 8 1 -0.02 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 9 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 10 1 0.01 0.04 0.01 0.00 -0.02 -0.01 0.00 0.02 0.00 11 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.05 0.00 0.00 0.04 0.00 0.00 0.03 13 1 0.01 0.06 0.02 -0.01 -0.10 -0.03 0.01 0.11 0.04 14 1 0.01 0.07 0.02 -0.06 -0.37 -0.16 0.01 0.09 0.03 15 1 -0.01 -0.01 0.18 -0.02 0.00 0.30 0.00 0.00 0.03 16 1 0.10 -0.08 0.04 0.63 -0.47 0.27 -0.05 0.03 -0.02 17 6 0.00 -0.01 0.01 0.01 0.00 0.00 0.08 -0.04 0.03 18 1 0.00 0.00 -0.11 0.00 0.00 0.00 0.01 -0.01 -0.22 19 1 0.10 0.03 -0.04 -0.06 -0.02 0.02 -0.34 -0.11 0.14 20 1 -0.04 0.04 -0.02 -0.04 0.05 -0.02 -0.57 0.61 -0.25 ------------------- - 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 86.10955 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 273.989001067.281111240.22136 X 1.00000 0.00105 0.00058 Y -0.00105 1.00000 -0.00211 Z -0.00058 0.00211 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.31612 0.08115 0.06984 Rotational constants (GHZ): 6.58691 1.69097 1.45518 Zero-point vibrational energy 498399.3 (Joules/Mol) 119.12030 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 115.95 165.66 260.96 331.10 360.29 (Kelvin) 373.29 461.15 547.33 636.45 644.10 1081.72 1181.64 1257.12 1305.12 1351.43 1396.44 1407.15 1491.84 1520.56 1567.94 1694.62 1734.69 1751.86 1851.72 1897.14 1936.84 1980.12 1998.68 2043.26 2055.50 2075.15 2084.18 2172.12 2187.51 2192.00 2196.78 2202.05 2209.35 2214.37 2219.83 4318.37 4329.32 4356.71 4366.35 4373.87 4374.77 4375.98 4415.16 4455.23 4463.94 4469.12 4471.84 4475.08 4486.42 Zero-point correction= 0.189830 (Hartree/Particle) Thermal correction to Energy= 0.198118 Thermal correction to Enthalpy= 0.199062 Thermal correction to Gibbs Free Energy= 0.157759 Sum of electronic and zero-point Energies= -236.894929 Sum of electronic and thermal Energies= -236.886641 Sum of electronic and thermal Enthalpies= -236.885697 Sum of electronic and thermal Free Energies= -236.927000 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 124.321 29.684 86.931 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.272 Rotational 0.889 2.981 27.386 Vibrational 122.544 23.723 20.273 Vibration 1 0.600 1.962 3.877 Vibration 2 0.608 1.937 3.180 Vibration 3 0.630 1.865 2.314 Vibration 4 0.652 1.795 1.878 Vibration 5 0.663 1.762 1.728 Vibration 6 0.668 1.747 1.665 Vibration 7 0.706 1.634 1.307 Vibration 8 0.750 1.512 1.038 Vibration 9 0.802 1.378 0.819 Vibration 10 0.807 1.366 0.803 Q Log10(Q) Ln(Q) Total Bot 0.273004D-72 -72.563831 -167.084395 Total V=0 0.564751D+15 14.751857 33.967406 Vib (Bot) 0.403213D-85 -85.394465 -196.628022 Vib (Bot) 1 0.255533D+01 0.407447 0.938181 Vib (Bot) 2 0.177679D+01 0.249636 0.574809 Vib (Bot) 3 0.110686D+01 0.044093 0.101528 Vib (Bot) 4 0.855834D+00 -0.067611 -0.155679 Vib (Bot) 5 0.779251D+00 -0.108323 -0.249422 Vib (Bot) 6 0.748827D+00 -0.125619 -0.289248 Vib (Bot) 7 0.586326D+00 -0.231861 -0.533879 Vib (Bot) 8 0.475145D+00 -0.323174 -0.744136 Vib (Bot) 9 0.390060D+00 -0.408869 -0.941456 Vib (Bot) 10 0.383788D+00 -0.415909 -0.957666 Vib (V=0) 0.834109D+02 1.921223 4.423780 Vib (V=0) 1 0.310379D+01 0.491892 1.132623 Vib (V=0) 2 0.234580D+01 0.370291 0.852627 Vib (V=0) 3 0.171455D+01 0.234151 0.539153 Vib (V=0) 4 0.149119D+01 0.173532 0.399572 Vib (V=0) 5 0.142587D+01 0.154079 0.354781 Vib (V=0) 6 0.140041D+01 0.146256 0.336766 Vib (V=0) 7 0.127057D+01 0.103999 0.239466 Vib (V=0) 8 0.118976D+01 0.075458 0.173748 Vib (V=0) 9 0.113415D+01 0.054671 0.125884 Vib (V=0) 10 0.113031D+01 0.053198 0.122494 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.314074D+08 7.497032 17.262554 Rotational 0.215577D+06 5.333602 12.281072 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002233 -0.000006841 -0.000002592 2 6 0.000004116 0.000002787 -0.000007173 3 6 -0.000000016 0.000002401 0.000005789 4 6 -0.000003783 -0.000005032 0.000009945 5 6 -0.000007888 0.000008686 0.000004547 6 1 0.000007229 -0.000005775 -0.000008557 7 1 0.000006421 -0.000006864 -0.000002084 8 1 0.000003838 -0.000001003 -0.000005947 9 1 0.000007592 -0.000008705 -0.000001436 10 1 -0.000001435 -0.000005374 0.000003823 11 1 -0.000002460 0.000005163 -0.000000549 12 1 -0.000000438 0.000003070 0.000002988 13 1 -0.000003256 0.000003355 0.000001118 14 1 -0.000006812 -0.000004206 0.000010938 15 1 -0.000003195 0.000004937 0.000008878 16 1 -0.000007955 0.000004217 0.000015206 17 6 0.000001251 -0.000002865 -0.000008289 18 1 -0.000000111 0.000003069 -0.000006678 19 1 0.000006285 0.000002885 -0.000010096 20 1 -0.000001617 0.000006093 -0.000009833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015206 RMS 0.000005856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003372 RMS 0.000001672 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 --- 0.00162 0.00233 0.00272 0.00300 0.00370 Eigenvalues --- 0.03310 0.03527 0.03849 0.04009 0.04109 Eigenvalues --- 0.04373 0.04551 0.04765 0.04772 0.04779 Eigenvalues --- 0.04824 0.04876 0.04921 0.07242 0.07725 Eigenvalues --- 0.10066 0.12296 0.12405 0.12623 0.12761 Eigenvalues --- 0.13079 0.13311 0.13931 0.14515 0.15279 Eigenvalues --- 0.16294 0.17951 0.18313 0.19515 0.22604 Eigenvalues --- 0.27298 0.28246 0.28737 0.29695 0.31074 Eigenvalues --- 0.32183 0.32486 0.32648 0.33200 0.33273 Eigenvalues --- 0.33428 0.33466 0.33574 0.33648 0.33716 Eigenvalues --- 0.33916 0.34458 0.34581 0.346971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 32.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00155962 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90298 0.00000 0.00000 -0.00001 -0.00001 2.90296 R2 2.07226 0.00000 0.00000 0.00000 0.00000 2.07226 R3 2.07239 0.00000 0.00000 0.00000 0.00000 2.07239 R4 2.07495 0.00000 0.00000 0.00000 0.00000 2.07494 R5 2.91338 0.00000 0.00000 -0.00002 -0.00002 2.91337 R6 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 R7 2.90395 0.00000 0.00000 0.00000 0.00000 2.90395 R8 2.90055 0.00000 0.00000 0.00001 0.00001 2.90056 R9 2.07904 0.00000 0.00000 0.00000 0.00000 2.07904 R10 2.08127 0.00000 0.00000 0.00000 0.00000 2.08126 R11 2.89629 0.00000 0.00000 -0.00002 -0.00002 2.89627 R12 2.07811 0.00000 0.00000 0.00001 0.00001 2.07812 R13 2.07432 0.00000 0.00000 -0.00001 -0.00001 2.07431 R14 2.07325 0.00000 0.00000 0.00000 0.00000 2.07325 R15 2.07320 0.00000 0.00000 0.00001 0.00001 2.07321 R16 2.07131 0.00000 0.00000 0.00000 0.00000 2.07131 R17 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R18 2.07225 0.00000 0.00000 0.00000 0.00000 2.07225 R19 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A1 1.94310 0.00000 0.00000 -0.00001 -0.00001 1.94309 A2 1.94426 0.00000 0.00000 0.00002 0.00002 1.94428 A3 1.93569 0.00000 0.00000 0.00002 0.00002 1.93571 A4 1.88223 0.00000 0.00000 -0.00001 -0.00001 1.88222 A5 1.87735 0.00000 0.00000 -0.00001 -0.00001 1.87734 A6 1.87828 0.00000 0.00000 -0.00001 -0.00001 1.87827 A7 1.92893 0.00000 0.00000 -0.00003 -0.00003 1.92890 A8 1.87991 0.00000 0.00000 0.00001 0.00001 1.87992 A9 1.92767 0.00000 0.00000 0.00004 0.00004 1.92771 A10 1.87721 0.00000 0.00000 -0.00005 -0.00005 1.87716 A11 1.96479 0.00000 0.00000 0.00002 0.00002 1.96482 A12 1.88203 0.00000 0.00000 0.00001 0.00001 1.88204 A13 2.01461 0.00000 0.00000 0.00003 0.00003 2.01464 A14 1.89289 0.00000 0.00000 -0.00006 -0.00006 1.89283 A15 1.90121 0.00000 0.00000 0.00000 0.00000 1.90120 A16 1.89271 0.00000 0.00000 0.00005 0.00005 1.89276 A17 1.90717 0.00000 0.00000 -0.00003 -0.00003 1.90714 A18 1.84802 0.00000 0.00000 0.00002 0.00002 1.84804 A19 1.96911 0.00000 0.00000 -0.00001 -0.00001 1.96910 A20 1.90544 0.00000 0.00000 0.00002 0.00002 1.90546 A21 1.92039 0.00000 0.00000 -0.00005 -0.00005 1.92034 A22 1.90905 0.00000 0.00000 0.00002 0.00002 1.90906 A23 1.90375 0.00000 0.00000 0.00002 0.00002 1.90377 A24 1.85244 0.00000 0.00000 0.00000 0.00000 1.85244 A25 1.94107 0.00000 0.00000 0.00002 0.00002 1.94109 A26 1.94041 0.00000 0.00000 0.00001 0.00001 1.94041 A27 1.94510 0.00000 0.00000 0.00002 0.00002 1.94512 A28 1.87558 0.00000 0.00000 -0.00002 -0.00002 1.87556 A29 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A30 1.87907 0.00000 0.00000 -0.00002 -0.00002 1.87905 A31 1.93338 0.00000 0.00000 0.00002 0.00002 1.93340 A32 1.93626 0.00000 0.00000 -0.00001 -0.00001 1.93624 A33 1.95783 0.00000 0.00000 0.00000 0.00000 1.95783 A34 1.87698 0.00000 0.00000 -0.00001 -0.00001 1.87697 A35 1.88020 0.00000 0.00000 0.00001 0.00001 1.88020 A36 1.87593 0.00000 0.00000 0.00000 0.00000 1.87593 D1 3.09895 0.00000 0.00000 -0.00042 -0.00042 3.09853 D2 1.05283 0.00000 0.00000 -0.00035 -0.00035 1.05248 D3 -0.99840 0.00000 0.00000 -0.00038 -0.00038 -0.99878 D4 0.99722 0.00000 0.00000 -0.00041 -0.00041 0.99681 D5 -1.04890 0.00000 0.00000 -0.00034 -0.00034 -1.04923 D6 -3.10012 0.00000 0.00000 -0.00038 -0.00038 -3.10049 D7 -1.09448 0.00000 0.00000 -0.00042 -0.00042 -1.09491 D8 -3.14060 0.00000 0.00000 -0.00035 -0.00035 -3.14095 D9 1.09136 0.00000 0.00000 -0.00039 -0.00039 1.09097 D10 -3.00143 0.00000 0.00000 -0.00158 -0.00158 -3.00301 D11 -0.87441 0.00000 0.00000 -0.00155 -0.00155 -0.87596 D12 1.12926 0.00000 0.00000 -0.00156 -0.00156 1.12770 D13 -0.95365 0.00000 0.00000 -0.00162 -0.00162 -0.95527 D14 1.17337 0.00000 0.00000 -0.00159 -0.00159 1.17179 D15 -3.10614 0.00000 0.00000 -0.00160 -0.00160 -3.10774 D16 1.11710 0.00000 0.00000 -0.00163 -0.00163 1.11547 D17 -3.03907 0.00000 0.00000 -0.00160 -0.00160 -3.04067 D18 -1.03540 0.00000 0.00000 -0.00161 -0.00161 -1.03701 D19 -1.11953 0.00000 0.00000 -0.00124 -0.00124 -1.12077 D20 0.96374 0.00000 0.00000 -0.00124 -0.00124 0.96249 D21 3.06198 0.00000 0.00000 -0.00126 -0.00126 3.06072 D22 1.04582 0.00000 0.00000 -0.00123 -0.00123 1.04460 D23 3.12909 0.00000 0.00000 -0.00124 -0.00124 3.12786 D24 -1.05585 0.00000 0.00000 -0.00125 -0.00125 -1.05711 D25 3.11374 0.00000 0.00000 -0.00127 -0.00127 3.11247 D26 -1.08618 0.00000 0.00000 -0.00128 -0.00128 -1.08746 D27 1.01206 0.00000 0.00000 -0.00130 -0.00130 1.01077 D28 3.07571 0.00000 0.00000 -0.00134 -0.00134 3.07438 D29 0.94927 0.00000 0.00000 -0.00136 -0.00136 0.94791 D30 -1.07709 0.00000 0.00000 -0.00135 -0.00135 -1.07844 D31 0.94860 0.00000 0.00000 -0.00131 -0.00131 0.94729 D32 -1.17784 0.00000 0.00000 -0.00134 -0.00134 -1.17918 D33 3.07898 0.00000 0.00000 -0.00132 -0.00132 3.07766 D34 -1.05813 0.00000 0.00000 -0.00134 -0.00134 -1.05947 D35 3.09862 0.00000 0.00000 -0.00137 -0.00137 3.09725 D36 1.07226 0.00000 0.00000 -0.00136 -0.00136 1.07090 D37 -1.04335 0.00000 0.00000 -0.00113 -0.00113 -1.04448 D38 1.04597 0.00000 0.00000 -0.00114 -0.00114 1.04483 D39 -3.14076 0.00000 0.00000 -0.00115 -0.00115 3.14127 D40 1.08106 0.00000 0.00000 -0.00111 -0.00111 1.07995 D41 -3.11281 0.00000 0.00000 -0.00112 -0.00112 -3.11392 D42 -1.01635 0.00000 0.00000 -0.00113 -0.00113 -1.01748 D43 3.10012 0.00000 0.00000 -0.00108 -0.00108 3.09903 D44 -1.09375 0.00000 0.00000 -0.00109 -0.00109 -1.09484 D45 1.00271 0.00000 0.00000 -0.00110 -0.00110 1.00161 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.005746 0.001800 NO RMS Displacement 0.001560 0.001200 NO Predicted change in Energy=-5.714353D-08 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5362 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0966 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0967 -DE/DX = 0.0 ! ! R4 R(1,8) 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5417 -DE/DX = 0.0 ! ! R6 R(2,9) 1.1015 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5367 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5349 -DE/DX = 0.0 ! ! R9 R(3,10) 1.1002 -DE/DX = 0.0 ! ! R10 R(3,11) 1.1014 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5327 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0997 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0977 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0971 -DE/DX = 0.0 ! ! R15 R(5,15) 1.0971 -DE/DX = 0.0 ! ! R16 R(5,16) 1.0961 -DE/DX = 0.0 ! ! R17 R(17,18) 1.0983 -DE/DX = 0.0 ! ! R18 R(17,19) 1.0966 -DE/DX = 0.0 ! ! R19 R(17,20) 1.0953 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.3314 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.3978 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.9071 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.8436 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.564 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.6176 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.5197 -DE/DX = 0.0 ! ! A8 A(1,2,9) 107.7108 -DE/DX = 0.0 ! ! A9 A(1,2,17) 110.4475 -DE/DX = 0.0 ! ! A10 A(3,2,9) 107.5562 -DE/DX = 0.0 ! ! A11 A(3,2,17) 112.5743 -DE/DX = 0.0 ! ! A12 A(9,2,17) 107.8326 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.4288 -DE/DX = 0.0 ! ! A14 A(2,3,10) 108.4546 -DE/DX = 0.0 ! ! A15 A(2,3,11) 108.9311 -DE/DX = 0.0 ! ! A16 A(4,3,10) 108.4445 -DE/DX = 0.0 ! ! A17 A(4,3,11) 109.2729 -DE/DX = 0.0 ! ! A18 A(10,3,11) 105.8837 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.8217 -DE/DX = 0.0 ! ! A20 A(3,4,12) 109.1738 -DE/DX = 0.0 ! ! A21 A(3,4,13) 110.03 -DE/DX = 0.0 ! ! A22 A(5,4,12) 109.3804 -DE/DX = 0.0 ! ! A23 A(5,4,13) 109.0769 -DE/DX = 0.0 ! ! A24 A(12,4,13) 106.1368 -DE/DX = 0.0 ! ! A25 A(4,5,14) 111.2154 -DE/DX = 0.0 ! ! A26 A(4,5,15) 111.1771 -DE/DX = 0.0 ! ! A27 A(4,5,16) 111.4461 -DE/DX = 0.0 ! ! A28 A(14,5,15) 107.4625 -DE/DX = 0.0 ! ! A29 A(14,5,16) 107.6856 -DE/DX = 0.0 ! ! A30 A(15,5,16) 107.663 -DE/DX = 0.0 ! ! A31 A(2,17,18) 110.7743 -DE/DX = 0.0 ! ! A32 A(2,17,19) 110.9394 -DE/DX = 0.0 ! ! A33 A(2,17,20) 112.1754 -DE/DX = 0.0 ! ! A34 A(18,17,19) 107.5428 -DE/DX = 0.0 ! ! A35 A(18,17,20) 107.7274 -DE/DX = 0.0 ! ! A36 A(19,17,20) 107.483 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 177.5566 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 60.3226 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -57.2038 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 57.1367 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) -60.0973 -DE/DX = 0.0 ! ! D6 D(7,1,2,17) -177.6237 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) -62.7092 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) -179.9432 -DE/DX = 0.0 ! ! D9 D(8,1,2,17) 62.5304 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -171.9692 -DE/DX = 0.0 ! ! D11 D(1,2,3,10) -50.1 -DE/DX = 0.0 ! ! D12 D(1,2,3,11) 64.7018 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -54.6399 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 67.2293 -DE/DX = 0.0 ! ! D15 D(9,2,3,11) -177.9689 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 64.0049 -DE/DX = 0.0 ! ! D17 D(17,2,3,10) -174.1258 -DE/DX = 0.0 ! ! D18 D(17,2,3,11) -59.3241 -DE/DX = 0.0 ! ! D19 D(1,2,17,18) -64.1444 -DE/DX = 0.0 ! ! D20 D(1,2,17,19) 55.218 -DE/DX = 0.0 ! ! D21 D(1,2,17,20) 175.4383 -DE/DX = 0.0 ! ! D22 D(3,2,17,18) 59.9213 -DE/DX = 0.0 ! ! D23 D(3,2,17,19) 179.2838 -DE/DX = 0.0 ! ! D24 D(3,2,17,20) -60.4959 -DE/DX = 0.0 ! ! D25 D(9,2,17,18) 178.4042 -DE/DX = 0.0 ! ! D26 D(9,2,17,19) -62.2334 -DE/DX = 0.0 ! ! D27 D(9,2,17,20) 57.9869 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 176.2254 -DE/DX = 0.0 ! ! D29 D(2,3,4,12) 54.3892 -DE/DX = 0.0 ! ! D30 D(2,3,4,13) -61.7126 -DE/DX = 0.0 ! ! D31 D(10,3,4,5) 54.3507 -DE/DX = 0.0 ! ! D32 D(10,3,4,12) -67.4854 -DE/DX = 0.0 ! ! D33 D(10,3,4,13) 176.4127 -DE/DX = 0.0 ! ! D34 D(11,3,4,5) -60.6262 -DE/DX = 0.0 ! ! D35 D(11,3,4,12) 177.5376 -DE/DX = 0.0 ! ! D36 D(11,3,4,13) 61.4358 -DE/DX = 0.0 ! ! D37 D(3,4,5,14) -59.7795 -DE/DX = 0.0 ! ! D38 D(3,4,5,15) 59.9297 -DE/DX = 0.0 ! ! D39 D(3,4,5,16) 180.0477 -DE/DX = 0.0 ! ! D40 D(12,4,5,14) 61.94 -DE/DX = 0.0 ! ! D41 D(12,4,5,15) -178.3507 -DE/DX = 0.0 ! ! D42 D(12,4,5,16) -58.2327 -DE/DX = 0.0 ! ! D43 D(13,4,5,14) 177.6236 -DE/DX = 0.0 ! ! D44 D(13,4,5,15) -62.6672 -DE/DX = 0.0 ! ! D45 D(13,4,5,16) 57.4509 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H14|PCUSER|09-Dec-2010|0||#N GEOM= ALLCHECK GUESS=READ SCRF=CHECK GENCHK RB3LYP/6-31G(D) FREQ||Isohexane (CH3CH(CH3)(CH2)2CH3)||0,1|C,1.0245032726,1.9960663662,-0.8396857648|C ,-0.0686982325,0.9403990891,-0.6152926627|C,0.507683467,-0.2869147074, 0.1184034472|C,-0.4373686512,-1.4910953053,0.2313822264|C,0.2252073842 ,-2.7072214644,0.8879291892|H,0.638965728,2.8568863042,-1.3990260448|H ,1.8709876923,1.5824103247,-1.4009505094|H,1.4112162395,2.3693117182,0 .1177978556|H,-0.4167798365,0.6030172292,-1.6043553549|H,1.4203761458, -0.6086246777,-0.4049443721|H,0.8298828864,0.0181599705,1.1264258357|H ,-0.7928519357,-1.7666336161,-0.7721254272|H,-1.3307483743,-1.21524001 21,0.8064322436|H,1.1006003858,-3.0393707753,0.3160628785|H,0.56549649 78,-2.4726554197,1.904189951|H,-0.4683697997,-3.5531967711,0.956407896 2|C,-1.2683102671,1.5578231007,0.1203555555|H,-0.980297692,1.886353066 7,1.1280365901|H,-1.6485881177,2.4347579665,-0.4171199429|H,-2.0979916 582,0.8504822191,0.2246164557||Version=x86-Win32-G03RevB.04|State=1-A| HF=-237.0847591|RMSD=1.283e-009|RMSF=5.856e-006|Dipole=-0.0208629,-0.0 131497,-0.0236078|DipoleDeriv=0.0589988,0.0040382,0.0072289,-0.0262721 ,0.0426164,0.0144934,0.0454158,0.0498164,0.1165775,0.1535389,-0.052250 3,-0.001844,0.0077473,0.1378571,0.0005034,-0.0197656,-0.0173492,0.1536 143,0.0879071,0.0105233,-0.0030135,-0.0144198,0.0524963,0.0560456,0.00 88914,0.0334123,0.149801,0.1157422,0.0330233,-0.0199615,-0.0211231,0.1 058747,0.0224182,0.0023861,0.0574421,0.151002,0.117775,-0.0410237,0.00 83742,0.0203674,0.0498161,0.0374379,-0.0146163,0.0060183,0.1224374,0.0 138657,0.0527909,-0.0472065,0.022066,-0.1373871,0.1026483,-0.0289667,0 .1047806,-0.0006447,-0.1118534,0.0287415,0.0941,0.0653737,0.0124421,-0 .0540112,0.0923669,-0.0349347,0.0011515,0.0162167,-0.0400751,-0.034758 2,-0.035019,0.0204255,-0.0322905,-0.0807306,-0.0811539,-0.1190482,-0.0 440054,-0.0121005,-0.0500703,-0.025703,-0.0413814,-0.0720339,-0.044395 9,-0.0561808,-0.1580374,-0.141322,0.0525741,0.0747218,0.0672872,-0.025 9058,-0.0198064,0.0881059,-0.0205066,-0.0102258,0.0064093,-0.0305958,- 0.0499016,-0.0356276,-0.023251,-0.0514138,-0.075,-0.0355935,-0.1435599 ,-0.001852,-0.0226167,-0.0671452,-0.0134057,-0.0178125,-0.0082219,-0.0 893963,-0.0320615,-0.155295,-0.1273705,0.0425723,0.0742887,0.0542145,- 0.0120095,-0.0182012,0.0854812,-0.0240856,-0.0112962,-0.0951065,0.0930 146,0.0711969,0.0429581,0.015288,-0.0041047,0.0963858,-0.0283218,-0.01 75254,0.0236927,0.0178614,-0.0726466,-0.0116894,0.0216957,-0.0620172,- 0.0710126,-0.0106515,-0.1379405,-0.0323965,-0.1107379,0.0064778,-0.086 372,-0.1516709,0.0460845,-0.0010722,0.0392951,0.0499332,0.0136879,0.03 74054,0.0592533,0.004917,0.0599022,0.0091909,0.0212215,0.0322969,0.104 1463,0.014225,-0.0218516,-0.0754782,0.0040316,0.0346613,-0.0486018,-0. 0216682,-0.0729803,-0.1286952,0.0193749,0.0717051,-0.0189346,0.0993872 ,-0.1210965,0.0737283,-0.0369854,0.0897837,-0.0020006,-0.0875278,-0.11 29984,0.0453186,-0.1187182,-0.0225607,0.008152,0.0433553,0.0009739,0.0 356057|Polar=62.3547173,-0.1427699,73.0459642,-1.1159273,-4.2460047,59 .9648658|PolarDeriv=-2.3960018,1.1741464,2.3222614,1.2068168,-2.648533 ,-1.4127577,2.1228408,1.294326,-2.6507906,-2.5556875,1.4801961,-1.4835 756,1.1457562,-2.6456823,1.4854641,-2.3376338,-2.4948928,-1.724797,1.5 722276,-1.9285669,-2.4088533,0.1109916,2.2809753,1.8988796,-1.8357072, -1.6394175,3.4184988,2.0245434,-0.6722806,2.2753992,-0.5516634,2.25889 93,-1.1439074,2.2190298,2.4273069,5.1580333,-3.8454697,1.6597468,2.407 2027,0.9873557,-2.0091449,-1.8673222,1.3229235,0.9813595,-0.8789407,-1 .8153437,0.235831,-1.2860733,1.4175805,-1.7686123,1.3293095,-3.0126849 ,-1.4985274,-3.8989817,3.6277214,-1.573696,-2.4753531,-1.0341008,1.962 7228,2.1191383,-1.2242566,-1.2760913,-0.5591119,1.7203127,-0.1361897,1 .225913,-1.6261041,1.9781108,-0.7348669,3.2790222,1.2592896,3.9167982, -1.8049297,3.3105826,3.4342613,0.8450053,-1.7609613,-2.025423,1.950794 ,2.513684,1.7518977,-1.6564144,0.560401,-1.514073,1.5260428,-1.6755692 ,1.4009443,-2.7061316,-0.3758176,-3.6888632,-1.2989441,1.5150364,-1.09 70703,-1.1894219,0.6011935,-0.2042836,-0.0464402,-0.6079509,7.553955,0 .3439208,-3.1372096,1.3951905,-0.4543386,0.3769157,-2.3329059,-0.10356 86,3.2024039,-2.7972712,6.3143348,-0.6734128,-0.1203331,-2.753644,0.34 98878,1.3161773,-1.0552643,1.3442862,-1.4912524,0.6023114,-1.162813,-0 .2072855,-1.8415278,0.391184,-0.5071756,2.8823958,-0.0862001,-2.741764 6,2.3952464,1.0916326,0.1154432,1.865786,0.9563175,0.6421628,0.1343571 ,1.0699328,2.5488232,0.9044886,1.8912612,0.6367974,1.2232904,1.2592327 ,1.3041683,1.7126543,1.7770818,4.4481027,-1.6775645,-0.1146983,0.21846 02,-1.9893836,-0.5773894,-1.1831079,0.1822093,-0.3502189,-2.2121472,-0 .5815228,-1.7819805,-1.0152854,-0.7183454,-0.6569456,-0.7088084,-1.573 6168,-1.3321719,-7.0566895,5.9840916,-1.4371894,0.7749687,-1.7588229,0 .2663676,0.7140784,-1.1860318,1.7053095,-1.8316138,0.5172096,-0.955477 5,0.0745786,-1.5405508,0.4013206,-1.3386705,2.2498102,-0.0824845,-1.52 22951,1.9090343,0.3211753,-0.4477225,1.7420752,0.4895314,0.8933795,0.1 809337,0.4340368,1.5786617,0.4939588,1.6540225,0.6673126,0.798879,0.50 23936,1.1287781,1.9871915,0.5917161,5.6119686,-2.137259,-0.5581728,0.4 23728,-1.9175213,-0.6827497,-1.074757,-0.1182867,-0.608742,-1.5146352, -0.6758659,-2.04508,-0.8454604,-0.7722704,-0.7513156,-1.359472,-2.3035 697,-1.0763335,-5.9897405,-5.658586,1.0423448,-0.6621564,1.9116086,-0. 235232,-0.9177701,0.5967293,-1.6345949,1.9763334,-0.2261166,0.9511466, -0.1915176,1.8284681,-0.5113175,1.1180953,-2.439263,-0.0531568,1.74343 29,5.068599,-2.5484981,1.0135424,-1.5229981,0.5924021,0.7807221,-1.119 7516,1.9501448,-2.4776314,0.5463298,-1.4719559,0.1872844,-1.2095874,0. 7680302,-1.4427726,2.2402562,-0.8241486,-1.7805818,1.720716,-0.4523653 ,-0.4825485,2.1428654,0.0402262,1.291403,-0.0697659,0.2211416,0.801785 3,0.2764112,1.8041982,0.3901316,0.4819456,0.0519236,0.4779701,1.961565 5,-0.4810573,7.2718701,-3.0574851,-3.1298621,-3.0404249,0.219021,0.786 0539,-0.216639,-1.0431601,-3.1459164,-8.546353,0.5919504,1.0893128,-0. 1751932,-0.2329391,0.5637742,0.4851353,-0.9441105,-2.0937838,1.0648713 ,1.0070406,2.0289555,2.7260859,0.2160066,-2.1005022,-1.2591925,2.25995 48,3.1217751,-2.5472874,-1.8847369,1.1104535,-1.8622588,1.0067043,-1.9 538914,1.7701418,-0.5217333,-2.6679273,-3.4255152,0.965063,0.2465919,0 .1899862,1.571384,0.3015815,0.582743,-0.279665,-0.2504092,2.0909127,0. 1026312,2.0956949,1.1798681,0.3766956,0.0377439,0.7898121,-0.0910157,2 .1174248,6.2948914,-2.5547244,2.4681892,-1.8805114,-1.3849341,0.799961 8,0.0699092,1.1160932,-3.0119044,6.5304731,0.7160685,-1.7808488,0.7683 894,-1.1425502,0.892507,-1.5557161,-0.9246241,2.4420303,-1.7546125,-6. 1331106,-2.4419398,-1.0109664,0.7319105,0.587291,-0.1473402,-1.8885062 ,-2.1107506,-3.5415773,0.5555513,0.2713178,-0.2201423,0.2845147,0.4812 983,-0.1655236,-1.5739736,-0.7507518,0.8711438|HyperPolar=11.9126387,- 21.3913588,-30.0723067,4.7025882,-17.2105663,21.1072933,-17.2062265,19 .1595688,20.439785,26.5250872|PG=C01 [X(C6H14)]|NImag=0||0.52533411,-0 .05663331,0.52943088,0.00729795,0.00747482,0.57100848,-0.13210370,-0.0 5237847,0.00813204,0.48810696,-0.05192447,-0.12839402,0.00806029,0.011 03269,0.48257880,0.00833927,0.00835143,-0.08247453,0.03248445,0.036152 91,0.56299798,0.01004235,-0.01892728,0.01230793,-0.09571526,0.03119755 ,-0.01998313,0.53687977,0.00519754,-0.02699325,0.01548663,0.02666033,- 0.13400926,0.03552470,-0.01314430,0.47364632,0.00046501,0.00672585,-0. 00326787,-0.01908178,0.03484207,-0.10408568,-0.01788408,0.04268251,0.5 6545216,-0.00225189,0.00298442,-0.00196421,0.01297286,0.00730255,0.002 14345,-0.12734011,-0.04907328,0.00273256,0.54317560,0.00260346,-0.0026 6383,0.00118128,-0.01468568,-0.02315004,0.00313674,-0.05271089,-0.1388 0497,0.00290997,-0.01811903,0.46714277,-0.00200485,0.00224831,-0.00197 257,0.01064376,0.01208136,-0.00197761,0.00388062,0.00222982,-0.0814575 2,-0.01451234,0.03714861,0.57636485,0.00114516,-0.00122658,0.00074752, -0.00452128,-0.00326456,-0.00046892,0.01193205,-0.01655081,0.01022511, -0.10410735,0.04085971,-0.02243622,0.55746834,0.00081331,-0.00062792,0 .00071486,-0.00344090,-0.00188078,-0.00095306,0.00971849,-0.02791024,0 .01356938,0.04005928,-0.14934829,0.03749834,0.03739928,0.51672748,-0.0 0002423,0.00002134,0.00045646,0.00010441,-0.00024506,-0.00060642,0.000 72819,0.00453635,-0.00142519,-0.02212030,0.03748435,-0.10212792,-0.018 65230,0.03243126,0.55372121,-0.08398972,0.07501719,-0.04885021,0.00897 514,-0.01891594,0.01386154,-0.00402645,-0.00238155,0.00037663,0.001165 24,-0.00109918,0.00067109,-0.00042630,-0.00030349,-0.00004933,0.089518 33,0.07428407,-0.20684893,0.10383917,0.00970296,-0.01812878,0.01176795 ,-0.00514991,-0.00264639,-0.00062022,0.00129858,-0.00036765,0.00108694 ,-0.00057999,-0.00032779,-0.00005582,-0.07998420,0.22527790,-0.0482944 2,0.10379644,-0.11830103,-0.00163409,0.00205551,-0.00300429,0.00158630 ,0.00052987,0.00056361,-0.00058786,0.00013149,0.00031440,0.00018173,0. 00007336,0.00000525,0.05326036,-0.11527268,0.12377677,-0.20122078,0.07 774483,0.10219198,-0.01826507,0.01065675,0.01231859,0.00019469,0.00162 596,-0.00037208,0.00020917,-0.00022474,-0.00025092,0.00000417,-0.00000 729,-0.00002358,-0.00889704,0.00422064,0.00578821,0.21937375,0.0784716 9,-0.08905457,-0.05246734,-0.01745840,0.00924693,0.01330407,-0.0011080 5,0.00137668,0.00038552,-0.00004977,0.00018747,-0.00021733,0.00009456, 0.00002635,0.00000550,0.01869167,-0.00966964,-0.01453181,-0.08407707,0 .09498064,0.10220913,-0.05181894,-0.11886623,0.00191807,-0.00170629,-0 .00306134,0.00061424,-0.00086954,-0.00026888,-0.00025652,0.00024171,0. 00014911,0.00002469,0.00000513,-0.00002544,-0.01424853,0.00623923,0.01 005442,-0.11366043,0.05717907,0.12425853,-0.07971030,-0.02837229,-0.07 724962,-0.00945261,-0.00824178,-0.02238098,0.00037558,0.00132888,-0.00 053157,-0.00004661,0.00001853,0.00013354,-0.00001085,0.00002628,0.0000 7667,-0.00476825,-0.00442186,-0.01064572,0.01040779,0.00809989,0.02321 985,0.08450929,-0.02839165,-0.07745545,-0.07467481,-0.00825048,-0.0090 0487,-0.02165762,-0.00006290,0.00129870,-0.00190582,-0.00001076,-0.000 11191,0.00023016,0.00001804,0.00001606,0.00005603,0.00863936,0.0102630 7,0.02363210,-0.00495701,-0.00486843,-0.01138824,0.03512032,0.08188145 ,-0.07732611,-0.07470684,-0.24831730,0.00137114,0.00120106,0.00416127, 0.00021245,0.00018392,0.00067355,0.00019844,0.00000673,0.00038450,-0.0 0008930,-0.00006170,-0.00003740,-0.00465257,-0.00570816,-0.01441683,-0 .00587917,-0.00442859,-0.01433425,0.08577195,0.08268026,0.26890090,-0. 00969579,-0.00921868,-0.02198961,-0.07306662,-0.02310167,-0.06917295,- 0.00452457,-0.00293068,-0.01288171,0.00014007,-0.00066485,0.00073696,0 .00001100,0.00004137,0.00014263,0.00100630,0.00039498,0.00048923,0.000 52852,0.00085817,-0.00018796,-0.00320175,-0.00372824,0.00090389,0.0838 6365,-0.00928900,-0.00897793,-0.02123843,-0.02278673,-0.07179479,-0.06 676840,0.00873694,0.00579724,0.02559697,0.00054759,0.00185302,0.000775 37,0.00020111,0.00002940,0.00004377,0.00087628,0.00048928,-0.00020780, 0.00037449,0.00096482,0.00049056,-0.00377003,-0.00290445,0.00088293,0. 02528942,0.08233456,0.00199572,0.00197290,0.00469196,-0.06900625,-0.06 710723,-0.24603713,-0.00599992,-0.00367682,-0.01723383,-0.00029560,-0. 00151092,0.00002630,0.00013692,0.00031757,0.00045163,-0.00024670,-0.00 066818,0.00055202,-0.00068010,-0.00022745,0.00055277,0.00112444,0.0011 4842,0.00138360,0.07452320,0.07220716,0.26970128,0.00057026,-0.0015874 1,0.00063071,-0.01211389,0.00515137,0.00724541,-0.21680323,0.06066852, 0.09873558,-0.02008256,0.00498348,0.01213959,0.00075651,0.00142472,-0. 00043668,0.00018973,-0.00028434,-0.00034094,0.00095152,0.00036193,-0.0 0034754,0.00006578,0.00004137,-0.00009718,0.00005867,-0.00040258,-0.00 023893,0.23822329,0.00151062,0.00051367,-0.00125765,0.02094566,-0.0099 7672,-0.01365166,0.06031244,-0.06954846,-0.03674141,-0.02296603,0.0056 5224,0.01436702,-0.00099479,0.00182399,0.00033413,-0.00025667,0.000454 89,0.00007108,-0.00067980,-0.00044678,0.00072874,-0.00005211,-0.000125 01,-0.00003467,-0.00044986,0.00088647,0.00025743,-0.06507219,0.0817583 8,-0.00054161,-0.00007924,0.00054301,-0.01392975,0.00642919,0.00744336 ,0.09854836,-0.03734313,-0.11049462,0.00171717,-0.00024956,-0.00129980 ,0.00033999,-0.00050543,-0.00001440,-0.00029173,-0.00021681,0.00005156 ,0.00000640,-0.00006844,0.00018806,0.00018345,-0.00001797,-0.00007222, 0.00016674,-0.00073011,0.00077439,-0.10998058,0.03671706,0.11629577,0. 00009550,-0.00034343,0.00076267,-0.00505826,-0.00286960,-0.01344634,-0 .06925594,-0.01847214,-0.06156237,-0.00730633,-0.00767483,-0.02103654, 0.00031817,0.00112907,-0.00008312,-0.00008630,0.00003900,0.00009144,0. 00008101,0.00009223,0.00008274,0.00046437,0.00009100,0.00012490,-0.000 60219,0.00212000,-0.00159625,0.00843421,0.00750297,0.02564375,0.073531 69,0.00071583,0.00156806,0.00039477,0.00785514,0.00569867,0.02532909,- 0.01835918,-0.06813145,-0.06364326,-0.00743398,-0.00906636,-0.02475321 ,-0.00013569,0.00128996,-0.00153579,0.00005629,0.00017896,-0.00035164, -0.00005574,-0.00009150,0.00002167,-0.00026993,-0.00017765,-0.00047649 ,0.00217835,-0.00390466,0.00307337,-0.00277848,-0.00318406,-0.00899033 ,0.02222205,0.07710910,-0.00036559,-0.00116719,0.00010192,-0.00518869, -0.00410794,-0.01728330,-0.06187360,-0.06406842,-0.25689533,0.00063804 ,0.00108769,0.00202425,0.00024076,0.00018080,0.00051137,0.00016380,0.0 0026301,0.00048509,-0.00007484,0.00000901,0.00001146,0.00062019,0.0010 0667,0.00036377,-0.00119496,0.00328934,-0.00050509,-0.00411257,-0.0044 3223,-0.01514599,0.07061283,0.06805507,0.28154660,-0.00001496,0.000111 66,0.00015870,0.00045973,0.00113805,-0.00049976,-0.00735802,-0.0071218 6,-0.02045253,-0.07552134,-0.01899233,-0.06914672,-0.00511343,-0.00311 670,-0.01439806,0.00002902,-0.00000008,0.00007832,-0.00005887,-0.00000 664,-0.00001573,0.00009403,0.00018778,0.00005892,0.00044714,-0.0003149 9,0.00071049,0.00048219,0.00082870,-0.00019834,-0.00226909,-0.00362441 ,0.00024353,0.07926686,-0.00007066,0.00004559,0.00023959,-0.00045035,0 .00129572,-0.00223533,-0.00848755,-0.00923376,-0.02505031,-0.01912956, -0.06445688,-0.05931508,0.00911407,0.00607451,0.02716883,0.00004704,-0 .00000700,0.00010048,-0.00000067,0.00000398,-0.00003216,0.00018378,0.0 0019705,0.00014879,0.00033569,-0.00016956,0.00113171,0.00043069,0.0010 0299,0.00064402,-0.00386679,-0.00395570,0.00094140,0.02255468,0.073888 16,0.00026359,-0.00002786,0.00045389,0.00002379,0.00044717,0.00037500, 0.00065665,0.00034183,0.00206330,-0.06938847,-0.05897872,-0.25979172,- 0.00426091,-0.00284428,-0.01328882,-0.00005524,-0.00010457,0.00001111, -0.00000039,0.00000961,-0.00003687,0.00007771,0.00017183,-0.00010342,0 .00022425,-0.00061921,0.00060114,-0.00053016,-0.00024799,0.00064783,0. 00008652,0.00090521,0.00140977,0.07890583,0.06243178,0.28276142,0.0001 0427,-0.00016319,0.00007664,-0.00039049,0.00085879,-0.00027818,-0.0180 6482,0.00450727,0.01195962,-0.21461810,0.05126684,0.10863296,-0.012035 78,0.00461732,0.00744856,0.00004076,-0.00018478,0.00002556,0.00021250, 0.00004050,-0.00014012,-0.00003003,0.00002492,-0.00001160,0.00007942,- 0.00007885,-0.00000571,-0.00196198,-0.00377854,-0.00007280,0.00065584, 0.00041772,-0.00051839,0.00945669,-0.00269738,-0.00509209,0.23496592,- 0.00000948,0.00001063,-0.00011650,0.00013802,0.00123047,0.00012386,-0. 02280153,0.00718795,0.01516717,0.05167555,-0.06453356,-0.03616193,0.02 293770,-0.00888730,-0.01460522,0.00014135,-0.00008751,-0.00002629,0.00 019586,0.00008524,-0.00013398,-0.00001132,0.00003108,-0.00000747,0.000 05268,-0.00011447,0.00006868,-0.00385360,-0.00420058,0.00074027,0.0009 3119,0.00117092,-0.00029915,0.00666570,-0.00257551,-0.00441669,-0.0579 3742,0.07549343,-0.00014158,0.00022466,0.00003837,0.00072164,-0.000551 77,-0.00017727,0.00102683,-0.00019440,-0.00139689,0.10880112,-0.035814 54,-0.12454509,-0.01331727,0.00486435,0.00823261,0.00003630,0.00008986 ,-0.00004448,-0.00013689,-0.00002345,0.00004210,0.00000899,-0.00001261 ,0.00000842,0.00005266,0.00004938,0.00006793,-0.00031896,0.00064771,0. 00140272,-0.00026103,0.00064437,0.00077167,0.02521238,-0.00796795,-0.0 1673428,-0.11968790,0.03639874,0.13087514,-0.00004995,0.00003709,-0.00 003368,0.00020884,-0.00001464,-0.00017968,0.00043435,-0.00124711,0.000 05513,-0.01264344,0.00467840,0.00762698,-0.21335690,0.05968217,0.10960 215,0.00001502,0.00003524,-0.00001039,0.00003176,0.00000317,-0.0000133 6,0.00000276,-0.00000225,0.00000179,-0.00003891,0.00000532,-0.00001832 ,0.00078875,0.00049714,-0.00012902,0.00006014,0.00000229,-0.00003731,0 .00014580,-0.00046062,-0.00022628,-0.00013851,0.00248437,-0.00209309,0 .23119815,-0.00003255,-0.00000537,-0.00000592,-0.00005088,0.00011557,0 .00028952,0.00153600,0.00147996,-0.00150464,0.02151165,-0.00873278,-0. 01504535,0.05943260,-0.07206554,-0.04084487,-0.00001071,0.00002743,-0. 00000413,-0.00005028,-0.00002462,0.00004024,0.00000282,-0.00000840,0.0 0000254,0.00000697,0.00001059,-0.00003329,-0.00092031,-0.00036442,0.00 063362,-0.00005547,-0.00006598,0.00004968,-0.00077589,0.00112874,0.000 06722,0.00234058,-0.00406703,0.00291904,-0.06865746,0.07659495,0.00006 542,-0.00005405,0.00000022,-0.00027241,-0.00014771,0.00008846,-0.00044 687,-0.00055071,0.00040584,-0.01295265,0.00479416,0.00876472,0.1097736 5,-0.04102515,-0.12376144,-0.00002126,-0.00001927,0.00000709,0.0000043 7,0.00000718,0.00001187,0.00000024,-0.00000618,-0.00000904,-0.00001874 ,0.00000060,-0.00002752,0.00015743,-0.00027126,0.00005792,0.00014186,0 .00001555,-0.00003220,0.00007499,-0.00078755,0.00099444,-0.00167048,0. 00319803,-0.00026493,-0.12043057,0.04268682,0.13085389,-0.00001808,0.0 0002968,0.00004598,-0.00003948,-0.00000243,0.00011389,0.00016122,-0.00 066360,0.00072648,-0.00537558,-0.00349788,-0.01471534,-0.07403453,-0.0 1832883,-0.07204684,-0.00000305,0.00002044,-0.00001723,0.00000078,-0.0 0000462,0.00000457,0.00001854,0.00001115,-0.00000610,-0.00000258,-0.00 009662,0.00011301,0.00007929,0.00010173,0.00009702,0.00050436,0.000345 04,0.00011600,-0.00057393,0.00298638,-0.00124751,0.00009567,-0.0006891 5,0.00010943,0.00974492,0.00612321,0.02548911,0.07600649,-0.00006327,0 .00001466,-0.00010885,0.00021070,-0.00007131,0.00010588,0.00054174,0.0 0210620,0.00080073,0.00812701,0.00646484,0.02684847,-0.01850077,-0.062 75277,-0.05529355,0.00001995,0.00002799,-0.00001205,-0.00000269,-0.000 00494,0.00000566,-0.00003011,-0.00004352,0.00000134,-0.00011646,-0.000 02104,-0.00025706,-0.00011162,-0.00006348,-0.00006816,-0.00021704,-0.0 0034059,-0.00062231,0.00257278,-0.00436014,0.00287200,-0.00056527,0.00 119061,-0.00070927,-0.00352858,-0.00301230,-0.00809212,0.01788631,0.06 636384,-0.00002973,0.00005444,-0.00000795,0.00013335,0.00025915,0.0003 4855,-0.00012602,-0.00130641,0.00014500,-0.00430389,-0.00276957,-0.013 42490,-0.07212075,-0.05499269,-0.27185480,0.00001596,0.00002376,-0.000 00357,-0.00000184,-0.00000742,-0.00000978,0.00001569,0.00004694,0.0000 1383,0.00008856,-0.00021050,0.00021699,0.00000240,0.00004590,-0.000082 88,0.00048887,0.00095539,0.00038611,-0.00143732,0.00280919,0.00041487, -0.00009032,0.00017551,0.00095177,-0.00547675,-0.00403848,-0.01576551, 0.08185294,0.05884476,0.29538835,-0.00017704,0.00021503,-0.00014262,0. 00083833,0.00071501,-0.00018481,-0.00152773,0.00187135,-0.00117332,0.0 1131389,0.01374409,-0.00056121,-0.15819041,-0.12972648,0.00993164,0.00 007598,0.00008471,-0.00002410,-0.00000207,-0.00000771,-0.00001496,-0.0 0000786,0.00000077,0.00001141,0.00001847,-0.00006525,0.00001870,0.0003 1422,0.00009737,-0.00033774,-0.00009408,0.00008131,0.00010024,0.000552 82,-0.00070805,0.00049479,0.00084386,-0.00063418,0.00039605,-0.0165160 1,-0.02017227,0.00008042,-0.00657636,-0.00619298,0.00094996,0.16907680 ,0.00050400,-0.00042930,0.00032074,-0.00179234,-0.00049381,-0.00038338 ,0.00494351,-0.00321505,0.00302164,-0.01779186,-0.01949631,0.00040644, -0.12913048,-0.20220690,0.01082500,-0.00017100,-0.00023608,0.00006300, -0.00001393,0.00004094,0.00000091,-0.00001718,0.00000920,-0.00004297,0 .00004524,0.00000903,0.00010233,-0.00002318,0.00029279,0.00011624,0.00 022033,0.00033998,-0.00014072,-0.00002173,0.00113501,0.00025552,0.0001 0400,0.00066811,-0.00081745,0.00660146,0.00898783,0.00009650,-0.004246 50,-0.00552480,0.00009146,0.14082921,0.22015364,-0.00020941,0.00019140 ,-0.00016270,0.00068654,0.00064254,0.00066361,-0.00220492,0.00187595,- 0.00122955,0.01062688,0.01105512,-0.00166849,0.00971101,0.01063706,-0. 05048336,0.00007521,0.00010361,-0.00003555,0.00000528,-0.00001998,0.00 000275,-0.00000327,0.00000271,0.00001739,0.00002486,-0.00010620,-0.000 00138,-0.00042828,-0.00027674,0.00006542,0.00017130,0.00038405,0.00034 086,0.00057976,-0.00043502,0.00018554,-0.00015071,-0.00064482,0.000429 29,0.01135072,0.01478307,-0.00124718,-0.02061122,-0.02428789,0.0033145 9,-0.00959606,-0.01397823,0.04987531,-0.02743884,0.00667243,0.01561451 ,-0.14019690,0.02976392,0.03895430,-0.01286428,0.01082913,0.00366900,0 .00154872,0.00008710,-0.00096352,-0.00071422,-0.00037052,0.00044536,0. 00141895,0.00134308,-0.00065508,-0.00292270,-0.00253562,0.00061779,0.0 0126197,0.00133244,0.00015369,0.00668799,-0.00340177,-0.00396488,0.000 38183,0.00106088,-0.00056237,0.00042701,-0.00077776,0.00104387,0.00003 264,0.00013516,0.00005770,-0.00055485,0.00020051,0.00087897,-0.0001409 4,0.00018685,-0.00012790,-0.00001489,0.00002886,-0.00007101,0.00010641 ,-0.00017302,0.00004139,0.51720059,-0.01790021,0.01001603,0.01159433,0 .03318702,-0.09709009,-0.02151401,0.02399119,-0.01370638,-0.01270228,0 .00058145,0.00036639,-0.00024763,0.00016598,0.00006544,-0.00011655,-0. 00082333,0.00055860,0.00040039,-0.00520682,-0.00336866,0.00149970,0.00 005147,0.00050979,0.00024896,0.00938121,-0.00468577,-0.00569817,0.0016 8838,-0.00418219,0.00231794,-0.00130165,0.00154758,-0.00082817,-0.0000 5574,-0.00015961,-0.00023668,0.00033016,-0.00094864,0.00032050,-0.0001 7111,0.00007498,0.00009083,-0.00001514,0.00006052,-0.00004315,-0.00011 825,-0.00001394,0.00004046,0.03777059,0.56063020,0.00743725,-0.0003540 4,-0.00322877,0.03918075,-0.02086034,-0.10724456,-0.01225292,0.0042444 3,0.00929386,-0.00066176,-0.00005825,-0.00021123,0.00013382,0.00023563 ,0.00035181,0.00023300,-0.00038465,-0.00019007,-0.00032616,0.00053944, 0.00056202,-0.00172805,-0.00023375,0.00086526,0.02602956,-0.01296187,- 0.01597292,-0.00270220,0.00416628,-0.00130755,-0.00100995,0.00072137,0 .00076160,0.00004333,0.00016059,0.00018122,-0.00009615,0.00020689,0.00 027416,0.00003520,-0.00004803,-0.00008986,-0.00002945,-0.00004024,-0.0 0003687,0.00005200,0.00013691,-0.00010870,0.03821799,-0.02632337,0.546 43180,0.00183841,0.00062838,0.00053596,0.00710076,0.00811937,0.0252446 0,0.00153774,-0.00066079,0.00079990,0.00004199,-0.00002731,-0.00003394 ,0.00003474,0.00003168,-0.00005317,-0.00011739,-0.00008539,0.00000262, 0.00020635,0.00004386,-0.00036907,-0.00020605,-0.00025182,-0.00060937, -0.00391155,0.00244462,0.00313821,0.00013209,-0.00041003,-0.00011242,- 0.00006028,-0.00018963,-0.00059565,-0.00011646,-0.00006698,0.00003580, -0.00004082,-0.00001347,-0.00011516,0.00001431,-0.00001060,0.00001261, 0.00001958,0.00000357,0.00001089,-0.00000868,0.00000143,-0.00000431,-0 .06902096,-0.02138547,-0.06508584,0.07296575,-0.00036243,0.00022844,0. 00097020,-0.00358355,-0.00572418,-0.01341810,-0.00122972,0.00055519,-0 .00138517,0.00006428,-0.00020874,0.00014374,-0.00001766,0.00000368,0.0 0000341,0.00007676,0.00006163,0.00010520,0.00001720,-0.00012574,0.0000 9340,0.00017051,0.00052210,0.00010153,0.00271857,-0.00049101,-0.001370 17,-0.00000922,0.00020244,0.00035337,0.00041217,-0.00002997,0.00057786 ,0.00000487,0.00023761,0.00015339,-0.00011999,-0.00006846,-0.00009808, 0.00000344,0.00000444,0.00000535,0.00004453,-0.00004502,0.00005093,0.0 0000897,-0.00000222,0.00000770,-0.02160325,-0.07204040,-0.06853886,0.0 2142814,0.07368703,-0.00123811,-0.00021178,0.00029669,-0.00427037,-0.0 0539009,-0.01660553,-0.00082158,0.00103149,0.00061265,0.00016687,-0.00 013232,0.00007313,-0.00004715,-0.00001854,-0.00001870,0.00003574,-0.00 003645,-0.00006406,0.00018417,0.00016018,0.00047424,0.00095335,0.00057 288,0.00032435,0.00341966,-0.00122809,-0.00039496,0.00012839,0.0001721 9,0.00034552,0.00048365,-0.00058800,0.00076049,0.00003831,0.00014958,0 .00004959,-0.00005253,-0.00010582,-0.00008854,0.00000142,-0.00000328,0 .00000878,0.00002612,-0.00002159,0.00003385,0.00000262,-0.00003725,0.0 0001063,-0.06507369,-0.06842587,-0.26368129,0.06992412,0.07800075,0.28 815718,0.00089687,0.00117655,-0.00135488,-0.00971690,0.02051229,-0.014 65121,-0.00409736,0.00084650,0.00417760,-0.00056100,-0.00052557,0.0004 3021,0.00029957,0.00012854,-0.00014487,-0.00040722,-0.00068560,0.00063 350,0.00046433,-0.00023428,0.00010649,-0.00011381,-0.00005505,0.000009 39,0.00098264,-0.00054663,0.00016870,-0.00065118,0.00172103,-0.0005981 0,0.00020952,-0.00035292,0.00020186,0.00005249,0.00006951,-0.00001225, 0.00042701,0.00008911,-0.00037087,0.00007611,-0.00013586,0.00003767,-0 .00000587,-0.00002812,0.00001798,0.00000489,0.00008710,-0.00004989,-0. 07769094,0.06898546,-0.04443073,-0.00384709,0.00735854,-0.00449687,0.0 8380962,-0.00123570,0.00055460,0.00041810,0.00411319,-0.01145989,0.007 10583,0.00156722,0.00021789,-0.00270494,0.00008444,0.00036821,0.000300 63,0.00005959,-0.00002021,-0.00017987,0.00030050,0.00075424,-0.0002207 5,-0.00018707,0.00011654,-0.00029172,0.00001812,0.00005181,-0.00006627 ,-0.00041955,0.00000463,-0.00026703,0.00048777,-0.00066462,0.00046380, -0.00002598,0.00012224,0.00016770,0.00000572,-0.00005082,-0.00008733,0 .00020479,0.00012096,-0.00025234,0.00003440,-0.00006362,0.00005663,0.0 0001810,0.00000185,0.00003179,-0.00002485,-0.00006718,0.00003999,0.069 84206,-0.21500413,0.10436231,-0.00397048,0.00951910,-0.00508036,-0.078 46246,0.23256005,-0.00034551,-0.00040432,0.00052968,0.00623771,-0.0143 6016,0.00866298,0.00259891,-0.00074214,-0.00164010,0.00027777,0.000132 10,-0.00007815,-0.00007665,-0.00003516,0.00001309,-0.00004161,0.000082 63,0.00012364,-0.00023631,-0.00024698,0.00003084,-0.00000969,0.0001718 6,-0.00007693,-0.00078800,0.00016344,0.00080062,0.00049984,-0.00067735 ,0.00069235,0.00035233,-0.00008174,0.00034661,-0.00004094,0.00003310,0 .00002921,-0.00022537,-0.00007436,0.00003439,-0.00003779,0.00004529,0. 00000947,0.00001981,-0.00000528,0.00000690,-0.00000597,-0.00001585,0.0 0001486,-0.04521200,0.10462612,-0.11478619,-0.00928232,0.02515648,-0.0 1455624,0.04675774,-0.11474755,0.12157328,-0.00335589,0.00423336,0.003 08222,-0.01802217,-0.01811325,0.00054044,0.00002001,-0.00128933,0.0000 1682,-0.00071327,-0.00001932,0.00076590,0.00054133,0.00022270,-0.00044 714,0.00028722,-0.00004755,0.00007259,-0.00129981,-0.00127553,0.000456 61,0.00034803,0.00024301,-0.00014657,0.00122010,0.00015669,0.00012329, 0.00018449,0.00008149,0.00005159,-0.00004934,0.00010370,-0.00001953,0. 00000668,0.00008162,-0.00001332,0.00095345,0.00043810,-0.00080162,0.00 016376,-0.00026840,0.00010311,0.00001351,-0.00003404,0.00008104,-0.000 04542,0.00004494,-0.00001488,-0.19750660,-0.12915520,0.01696032,-0.006 56246,-0.00538216,0.00063588,0.00986832,0.00759018,-0.00044197,0.21394 805,0.00181221,-0.00093198,-0.00082528,0.01103207,0.01101237,-0.000610 43,-0.00056376,0.00053308,0.00055625,0.00033747,-0.00109363,0.00037532 ,0.00011870,-0.00002913,-0.00003324,0.00007970,0.00022578,-0.00033178, 0.00062738,0.00062529,-0.00030515,0.00016600,-0.00008062,0.00007510,-0 .00067265,0.00068465,0.00053676,-0.00019532,0.00016845,-0.00014632,0.0 0006692,-0.00007755,0.00003791,-0.00003958,-0.00004038,-0.00009225,0.0 0081252,-0.00170635,0.00028325,0.00001728,-0.00001444,0.00000236,-0.00 002181,0.00000940,-0.00002102,0.00000219,0.00004905,-0.00001478,-0.130 39107,-0.16262971,0.01502955,-0.00562908,-0.00628595,0.00119239,-0.019 94815,-0.01706166,0.00097988,0.14238899,0.17664332,0.00244781,-0.00223 734,-0.00152173,0.01174569,0.01230535,-0.00218356,-0.00056744,0.000084 08,0.00018551,-0.00025870,0.00020393,0.00045373,-0.00004574,-0.0000917 1,-0.00009955,-0.00027244,-0.00040937,0.00011492,0.00114368,0.00063920 ,0.00026461,0.00036284,0.00017716,0.00027053,-0.00056827,0.00057110,0. 00035221,-0.00000534,0.00008343,-0.00009046,-0.00004726,-0.00007943,0. 00004035,0.00008484,-0.00013566,-0.00022321,-0.00005097,0.00051308,0.0 0012293,0.00001285,0.00001093,-0.00000501,-0.00004069,0.00003952,-0.00 003452,0.00000295,-0.00002085,0.00001668,0.01693586,0.01499665,-0.0518 6373,-0.02344345,-0.02091293,0.00426223,0.01356853,0.01095137,-0.00173 029,-0.02100477,-0.01668852,0.05166835||-0.00000223,0.00000684,0.00000 259,-0.00000412,-0.00000279,0.00000717,0.00000002,-0.00000240,-0.00000 579,0.00000378,0.00000503,-0.00000995,0.00000789,-0.00000869,-0.000004 55,-0.00000723,0.00000577,0.00000856,-0.00000642,0.00000686,0.00000208 ,-0.00000384,0.00000100,0.00000595,-0.00000759,0.00000871,0.00000144,0 .00000143,0.00000537,-0.00000382,0.00000246,-0.00000516,0.00000055,0.0 0000044,-0.00000307,-0.00000299,0.00000326,-0.00000336,-0.00000112,0.0 0000681,0.00000421,-0.00001094,0.00000320,-0.00000494,-0.00000888,0.00 000796,-0.00000422,-0.00001521,-0.00000125,0.00000287,0.00000829,0.000 00011,-0.00000307,0.00000668,-0.00000629,-0.00000288,0.00001010,0.0000 0162,-0.00000609,0.00000983|||@ HERE WE GO...... SLIDING DOWN THE RAZOR BLADE OF LIFE...... TOM LEHRER Job cpu time: 0 days 1 hours 33 minutes 1.0 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 09 17:53:36 2010.