Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13712. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-Nov-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 1\new attempt\final at tempt\mo631gd.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.19469 1.38938 0. H -2.72115 1.94677 0.7646 H -2.02983 1.94107 -0.91763 C -2.19735 0.00763 0.00041 H -2.03508 -0.54523 -0.917 H -2.72574 -0.5472 0.76554 C -0.35706 2.10552 0.76397 H -0.67344 1.73606 1.73446 H -0.4687 3.17615 0.65518 C 0.52211 1.39913 -0.03085 H 1.10935 1.9153 -0.78987 C 0.51925 -0.01198 -0.03097 C -0.36265 -0.71496 0.76393 H -0.47854 -1.78513 0.65499 H 1.10424 -0.53041 -0.79018 H -0.67712 -0.3444 1.73464 Add virtual bond connecting atoms C7 and C1 Dist= 4.00D+00. Add virtual bond connecting atoms C13 and C4 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0833 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3817 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.115 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0833 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0828 calculate D2E/DX2 analytically ! ! R7 R(4,13) 2.1145 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0856 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.3797 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.4111 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.3798 calculate D2E/DX2 analytically ! ! R14 R(12,15) 1.0897 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0819 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0856 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2032 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.9052 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 89.6032 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.6505 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 90.0751 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 109.8865 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.65 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.9009 calculate D2E/DX2 analytically ! ! A9 A(1,4,13) 109.887 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 114.2035 calculate D2E/DX2 analytically ! ! A11 A(5,4,13) 90.0812 calculate D2E/DX2 analytically ! ! A12 A(6,4,13) 89.608 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 87.3906 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 102.0693 calculate D2E/DX2 analytically ! ! A15 A(1,7,10) 99.9155 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 113.3667 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 121.7668 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 120.9608 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 120.1421 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 120.7125 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 118.3411 calculate D2E/DX2 analytically ! ! A22 A(10,12,13) 120.7125 calculate D2E/DX2 analytically ! ! A23 A(10,12,15) 118.342 calculate D2E/DX2 analytically ! ! A24 A(13,12,15) 120.1411 calculate D2E/DX2 analytically ! ! A25 A(4,13,12) 99.9305 calculate D2E/DX2 analytically ! ! A26 A(4,13,14) 102.0472 calculate D2E/DX2 analytically ! ! A27 A(4,13,16) 87.4141 calculate D2E/DX2 analytically ! ! A28 A(12,13,14) 120.9581 calculate D2E/DX2 analytically ! ! A29 A(12,13,16) 121.7618 calculate D2E/DX2 analytically ! ! A30 A(14,13,16) 113.3679 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 155.4953 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0173 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,13) -102.024 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -0.0296 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -155.5422 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,13) 102.4511 calculate D2E/DX2 analytically ! ! D7 D(7,1,4,5) -102.5024 calculate D2E/DX2 analytically ! ! D8 D(7,1,4,6) 101.985 calculate D2E/DX2 analytically ! ! D9 D(7,1,4,13) -0.0217 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) 53.2206 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,9) -60.1237 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,10) 175.0259 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,8) 167.4239 calculate D2E/DX2 analytically ! ! D14 D(3,1,7,9) 54.0796 calculate D2E/DX2 analytically ! ! D15 D(3,1,7,10) -70.7708 calculate D2E/DX2 analytically ! ! D16 D(4,1,7,8) -69.7151 calculate D2E/DX2 analytically ! ! D17 D(4,1,7,9) 176.9406 calculate D2E/DX2 analytically ! ! D18 D(4,1,7,10) 52.0902 calculate D2E/DX2 analytically ! ! D19 D(1,4,13,12) -52.0569 calculate D2E/DX2 analytically ! ! D20 D(1,4,13,14) -176.902 calculate D2E/DX2 analytically ! ! D21 D(1,4,13,16) 69.7483 calculate D2E/DX2 analytically ! ! D22 D(5,4,13,12) 70.8063 calculate D2E/DX2 analytically ! ! D23 D(5,4,13,14) -54.0388 calculate D2E/DX2 analytically ! ! D24 D(5,4,13,16) -167.3885 calculate D2E/DX2 analytically ! ! D25 D(6,4,13,12) -174.9901 calculate D2E/DX2 analytically ! ! D26 D(6,4,13,14) 60.1647 calculate D2E/DX2 analytically ! ! D27 D(6,4,13,16) -53.1849 calculate D2E/DX2 analytically ! ! D28 D(1,7,10,11) 109.9417 calculate D2E/DX2 analytically ! ! D29 D(1,7,10,12) -59.6179 calculate D2E/DX2 analytically ! ! D30 D(8,7,10,11) -156.9694 calculate D2E/DX2 analytically ! ! D31 D(8,7,10,12) 33.471 calculate D2E/DX2 analytically ! ! D32 D(9,7,10,11) -0.6928 calculate D2E/DX2 analytically ! ! D33 D(9,7,10,12) -170.2524 calculate D2E/DX2 analytically ! ! D34 D(7,10,12,13) -0.0111 calculate D2E/DX2 analytically ! ! D35 D(7,10,12,15) 169.7331 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,13) -169.7548 calculate D2E/DX2 analytically ! ! D37 D(11,10,12,15) -0.0107 calculate D2E/DX2 analytically ! ! D38 D(10,12,13,4) 59.641 calculate D2E/DX2 analytically ! ! D39 D(10,12,13,14) 170.2577 calculate D2E/DX2 analytically ! ! D40 D(10,12,13,16) -33.4843 calculate D2E/DX2 analytically ! ! D41 D(15,12,13,4) -109.9192 calculate D2E/DX2 analytically ! ! D42 D(15,12,13,14) 0.6975 calculate D2E/DX2 analytically ! ! D43 D(15,12,13,16) 156.9555 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.194690 1.389381 0.000000 2 1 0 -2.721149 1.946766 0.764596 3 1 0 -2.029828 1.941072 -0.917634 4 6 0 -2.197346 0.007635 0.000411 5 1 0 -2.035078 -0.545230 -0.916997 6 1 0 -2.725742 -0.547204 0.765540 7 6 0 -0.357063 2.105523 0.763971 8 1 0 -0.673435 1.736065 1.734464 9 1 0 -0.468695 3.176151 0.655177 10 6 0 0.522112 1.399134 -0.030848 11 1 0 1.109346 1.915297 -0.789872 12 6 0 0.519253 -0.011981 -0.030966 13 6 0 -0.362648 -0.714956 0.763927 14 1 0 -0.478542 -1.785131 0.654993 15 1 0 1.104241 -0.530405 -0.790175 16 1 0 -0.677119 -0.344403 1.734638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082795 0.000000 3 H 1.083326 1.818751 0.000000 4 C 1.381749 2.149088 2.146869 0.000000 5 H 2.146877 3.083584 2.486308 1.083341 0.000000 6 H 2.149053 2.493974 3.083649 1.082807 1.818777 7 C 2.115038 2.369411 2.377600 2.893233 3.559196 8 H 2.332975 2.275560 2.985876 2.883871 3.753482 9 H 2.569214 2.568445 2.536985 3.668303 4.332893 10 C 2.716995 3.383988 2.755446 3.054947 3.332421 11 H 3.437607 4.134012 3.141879 3.898453 3.994716 12 C 3.054548 3.869084 3.331428 2.716851 2.755724 13 C 2.892784 3.556303 3.558317 2.114524 2.377254 14 H 3.667657 4.355267 4.331770 2.568419 2.536003 15 H 3.897807 4.815319 3.993349 3.437294 3.141915 16 H 2.884094 3.220015 3.753367 2.332930 2.985892 6 7 8 9 10 6 H 0.000000 7 C 3.556347 0.000000 8 H 3.219331 1.085563 0.000000 9 H 4.355435 1.081916 1.811250 0.000000 10 C 3.869240 1.379736 2.158514 2.147119 0.000000 11 H 4.815716 2.144987 3.095594 2.483573 1.089672 12 C 3.383915 2.425629 2.755887 3.407495 1.411118 13 C 2.369041 2.820485 2.654437 3.894071 2.425664 14 H 2.567994 3.894075 3.688097 4.961292 3.407525 15 H 4.133921 3.391002 3.830251 4.278052 2.153735 16 H 2.275332 2.654575 2.080471 3.688221 2.755906 11 12 13 14 15 11 H 0.000000 12 C 2.153729 0.000000 13 C 3.391060 1.379775 0.000000 14 H 4.278106 2.147137 1.081930 0.000000 15 H 2.445707 1.089666 2.145007 2.483556 0.000000 16 H 3.830255 2.158511 1.085579 1.811288 3.095565 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455162 -0.693482 -0.254211 2 1 0 1.981621 -1.250867 0.510385 3 1 0 1.290300 -1.245173 -1.171845 4 6 0 1.457818 0.688264 -0.253800 5 1 0 1.295550 1.241129 -1.171208 6 1 0 1.986214 1.243103 0.511329 7 6 0 -0.382466 -1.409623 0.509760 8 1 0 -0.066093 -1.040165 1.480253 9 1 0 -0.270834 -2.480251 0.400966 10 6 0 -1.261640 -0.703234 -0.285059 11 1 0 -1.848874 -1.219397 -1.044083 12 6 0 -1.258781 0.707881 -0.285177 13 6 0 -0.376880 1.410856 0.509716 14 1 0 -0.260985 2.481031 0.400782 15 1 0 -1.843769 1.226305 -1.044386 16 1 0 -0.062409 1.040303 1.480427 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991289 3.8661166 2.4556561 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.749857062332 -1.310490235812 -0.480388923481 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.749857062332 -1.310490235812 -0.480388923481 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.749857062332 -1.310490235812 -0.480388923481 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.749857062332 -1.310490235812 -0.480388923481 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 3.744720078062 -2.363795533405 0.964488118819 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 3.744720078062 -2.363795533405 0.964488118819 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 2.438312721362 -2.353035042778 -2.214465873705 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 2.438312721362 -2.353035042778 -2.214465873705 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 2.754876954488 1.300631287900 -0.479612246040 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 10 SP 3 bf 21 - 24 2.754876954488 1.300631287900 -0.479612246040 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 11 SP 1 bf 25 - 28 2.754876954488 1.300631287900 -0.479612246040 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 2.754876954488 1.300631287900 -0.479612246040 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 2.448235186269 2.345394817905 -2.213262118159 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 2.448235186269 2.345394817905 -2.213262118159 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 3.753400997226 2.349124747636 0.966272020288 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 3.753400997226 2.349124747636 0.966272020288 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 17 S 6 bf 39 - 39 -0.722755106093 -2.663801451325 0.963307039986 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 C7 Shell 18 SP 3 bf 40 - 43 -0.722755106093 -2.663801451325 0.963307039986 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 C7 Shell 19 SP 1 bf 44 - 47 -0.722755106093 -2.663801451325 0.963307039986 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 20 D 1 bf 48 - 53 -0.722755106093 -2.663801451325 0.963307039986 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 -0.124898461541 -1.965627192211 2.797273023868 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 22 S 1 bf 55 - 55 -0.124898461541 -1.965627192211 2.797273023868 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 23 S 3 bf 56 - 56 -0.511801802449 -4.686995224504 0.757716175085 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 24 S 1 bf 57 - 57 -0.511801802449 -4.686995224504 0.757716175085 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 25 S 6 bf 58 - 58 -2.384154680446 -1.328919202034 -0.538683195228 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 C10 Shell 26 SP 3 bf 59 - 62 -2.384154680446 -1.328919202034 -0.538683195228 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 C10 Shell 27 SP 1 bf 63 - 66 -2.384154680446 -1.328919202034 -0.538683195228 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 28 D 1 bf 67 - 72 -2.384154680446 -1.328919202034 -0.538683195228 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 29 S 3 bf 73 - 73 -3.493866407571 -2.304325580659 -1.973030683516 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 30 S 1 bf 74 - 74 -3.493866407571 -2.304325580659 -1.973030683516 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 31 S 6 bf 75 - 75 -2.378751157316 1.337701688360 -0.538906182912 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 32 SP 3 bf 76 - 79 -2.378751157316 1.337701688360 -0.538906182912 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 33 SP 1 bf 80 - 83 -2.378751157316 1.337701688360 -0.538906182912 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 34 D 1 bf 84 - 89 -2.378751157316 1.337701688360 -0.538906182912 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 35 S 6 bf 90 - 90 -0.712199394397 2.666131419079 0.963223892036 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 C13 Shell 36 SP 3 bf 91 - 94 -0.712199394397 2.666131419079 0.963223892036 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 C13 Shell 37 SP 1 bf 95 - 98 -0.712199394397 2.666131419079 0.963223892036 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 38 D 1 bf 99 - 104 -0.712199394397 2.666131419079 0.963223892036 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.493190870186 4.688469017955 0.757368465476 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -0.493190870186 4.688469017955 0.757368465476 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 -3.484217975859 2.317381399111 -1.973603270534 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 42 S 1 bf 108 - 108 -3.484217975859 2.317381399111 -1.973603270534 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 -0.117935536719 1.965887553943 2.797601836216 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 44 S 1 bf 110 - 110 -0.117935536719 1.965887553943 2.797601836216 0.1612777588D+00 0.1000000000D+01 There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2703611121 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.06D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541369329 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-01 1.42D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.32D-02 3.94D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.13D-05 1.88D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.30D-07 5.50D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 9.37D-11 1.49D-06. 25 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.33D-14 5.36D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 250 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18539 -10.18537 -10.17960 -10.17900 -10.17127 Alpha occ. eigenvalues -- -10.17077 -0.80663 -0.73960 -0.71515 -0.61640 Alpha occ. eigenvalues -- -0.57972 -0.51441 -0.48706 -0.46371 -0.41960 Alpha occ. eigenvalues -- -0.40553 -0.39955 -0.36718 -0.35181 -0.33846 Alpha occ. eigenvalues -- -0.33438 -0.22601 -0.21055 Alpha virt. eigenvalues -- 0.00469 0.02596 0.09395 0.11075 0.13665 Alpha virt. eigenvalues -- 0.14145 0.14605 0.15632 0.17527 0.20467 Alpha virt. eigenvalues -- 0.20497 0.23899 0.25124 0.29661 0.32935 Alpha virt. eigenvalues -- 0.36607 0.43171 0.47492 0.50741 0.51825 Alpha virt. eigenvalues -- 0.56251 0.56580 0.57790 0.61186 0.63289 Alpha virt. eigenvalues -- 0.64117 0.65185 0.68952 0.69688 0.75889 Alpha virt. eigenvalues -- 0.76318 0.82450 0.85018 0.86557 0.86618 Alpha virt. eigenvalues -- 0.87179 0.88495 0.89808 0.93931 0.96296 Alpha virt. eigenvalues -- 0.97064 0.99162 1.02607 1.07148 1.10230 Alpha virt. eigenvalues -- 1.13224 1.18737 1.26079 1.27677 1.40304 Alpha virt. eigenvalues -- 1.45832 1.50177 1.56749 1.63705 1.64405 Alpha virt. eigenvalues -- 1.72910 1.76995 1.80386 1.93442 1.94232 Alpha virt. eigenvalues -- 1.97418 1.97555 2.02706 2.05892 2.07449 Alpha virt. eigenvalues -- 2.09482 2.15018 2.20919 2.21856 2.23708 Alpha virt. eigenvalues -- 2.28199 2.29103 2.45365 2.54454 2.57893 Alpha virt. eigenvalues -- 2.61869 2.61963 2.70348 2.71676 2.87640 Alpha virt. eigenvalues -- 3.05730 4.14063 4.23925 4.28201 4.31149 Alpha virt. eigenvalues -- 4.44567 4.54434 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18539 -10.18537 -10.17960 -10.17900 -10.17127 1 1 C 1S -0.00023 0.00061 0.69576 0.70845 0.00044 2 2S 0.00056 -0.00061 0.03457 0.03604 -0.00014 3 2PX 0.00001 -0.00005 -0.00022 -0.00024 0.00017 4 2PY -0.00008 0.00002 -0.00024 0.00030 -0.00005 5 2PZ -0.00001 0.00001 0.00010 0.00012 0.00005 6 3S -0.00335 0.00327 -0.00821 -0.01684 0.00029 7 3PX 0.00164 -0.00128 0.00063 0.00144 -0.00052 8 3PY 0.00013 -0.00070 0.00121 -0.00223 0.00015 9 3PZ -0.00073 0.00062 -0.00022 -0.00055 -0.00029 10 4XX -0.00003 0.00003 -0.00665 -0.00653 -0.00005 11 4YY 0.00017 -0.00017 -0.00649 -0.00589 -0.00008 12 4ZZ 0.00008 -0.00017 -0.00644 -0.00631 -0.00014 13 4XY 0.00000 0.00009 -0.00010 0.00001 0.00002 14 4XZ 0.00007 -0.00010 0.00011 0.00012 0.00002 15 4YZ -0.00001 -0.00003 0.00003 -0.00001 0.00005 16 2 H 1S 0.00020 -0.00016 -0.00016 0.00009 0.00003 17 2S 0.00028 -0.00051 0.00190 0.00190 0.00035 18 3 H 1S 0.00023 -0.00021 -0.00012 0.00012 -0.00015 19 2S 0.00009 -0.00018 0.00191 0.00190 0.00000 20 4 C 1S 0.00055 0.00034 0.70814 -0.69609 0.00044 21 2S -0.00081 -0.00013 0.03520 -0.03543 -0.00014 22 2PX -0.00004 -0.00003 -0.00022 0.00024 0.00017 23 2PY -0.00007 0.00003 0.00024 0.00030 0.00005 24 2PZ 0.00001 0.00000 0.00011 -0.00012 0.00005 25 3S 0.00465 0.00053 -0.00851 0.01670 0.00027 26 3PX -0.00208 -0.00001 0.00066 -0.00144 -0.00050 27 3PY 0.00054 0.00047 -0.00117 -0.00225 -0.00013 28 3PZ 0.00096 0.00004 -0.00023 0.00055 -0.00027 29 4XX 0.00004 0.00000 -0.00676 0.00641 -0.00005 30 4YY -0.00024 -0.00003 -0.00659 0.00577 -0.00008 31 4ZZ -0.00017 -0.00008 -0.00655 0.00620 -0.00014 32 4XY -0.00006 -0.00008 0.00010 0.00001 -0.00002 33 4XZ -0.00011 -0.00003 0.00012 -0.00012 0.00002 34 4YZ 0.00001 0.00003 -0.00003 -0.00001 -0.00005 35 5 H 1S -0.00031 -0.00003 -0.00012 -0.00012 -0.00014 36 2S -0.00018 -0.00009 0.00194 -0.00187 0.00000 37 6 H 1S -0.00026 -0.00001 -0.00016 -0.00009 0.00003 38 2S -0.00054 -0.00023 0.00194 -0.00187 0.00034 39 7 C 1S -0.43622 0.89180 -0.00065 -0.00068 -0.01565 40 2S -0.02250 0.04485 -0.00042 -0.00068 -0.00103 41 2PX -0.00021 0.00022 0.00002 0.00010 0.00023 42 2PY -0.00026 0.00011 -0.00004 -0.00002 -0.00012 43 2PZ 0.00002 -0.00012 0.00000 -0.00004 0.00014 44 3S 0.01130 -0.01572 0.00184 0.00319 0.00284 45 3PX 0.00037 -0.00040 0.00085 0.00101 -0.00104 46 3PY 0.00251 -0.00121 0.00054 0.00085 0.00074 47 3PZ -0.00065 0.00100 -0.00030 -0.00054 -0.00062 48 4XX 0.00386 -0.00831 0.00002 0.00005 -0.00001 49 4YY 0.00374 -0.00804 -0.00011 -0.00014 0.00010 50 4ZZ 0.00379 -0.00812 -0.00011 -0.00014 0.00005 51 4XY 0.00011 -0.00019 0.00008 0.00013 0.00002 52 4XZ -0.00006 0.00023 -0.00004 -0.00006 -0.00008 53 4YZ -0.00005 0.00003 -0.00005 -0.00007 0.00006 54 8 H 1S -0.00025 -0.00001 -0.00014 -0.00018 -0.00006 55 2S -0.00204 0.00241 -0.00015 -0.00021 -0.00001 56 9 H 1S 0.00006 -0.00015 -0.00005 -0.00008 -0.00003 57 2S -0.00060 0.00230 -0.00004 -0.00022 0.00010 58 10 C 1S -0.00910 0.01926 -0.00054 -0.00026 0.70828 59 2S -0.00034 0.00053 -0.00018 -0.00019 0.03510 60 2PX 0.00002 -0.00015 -0.00010 -0.00005 0.00023 61 2PY -0.00011 0.00016 -0.00001 0.00002 -0.00023 62 2PZ 0.00007 -0.00023 0.00001 -0.00003 0.00001 63 3S -0.00413 0.00461 0.00020 0.00009 -0.00778 64 3PX -0.00188 0.00167 0.00002 -0.00021 -0.00080 65 3PY 0.00056 -0.00095 -0.00002 0.00025 0.00078 66 3PZ -0.00168 0.00145 -0.00012 -0.00017 -0.00041 67 4XX 0.00013 -0.00032 -0.00004 -0.00002 -0.00678 68 4YY 0.00025 -0.00034 -0.00007 -0.00008 -0.00682 69 4ZZ 0.00015 -0.00036 -0.00013 -0.00008 -0.00673 70 4XY -0.00003 0.00010 0.00000 0.00002 -0.00003 71 4XZ 0.00007 -0.00007 -0.00002 0.00000 0.00013 72 4YZ -0.00006 0.00012 -0.00006 -0.00005 -0.00001 73 11 H 1S -0.00001 -0.00010 0.00003 0.00000 -0.00029 74 2S -0.00026 0.00030 -0.00017 -0.00012 0.00140 75 12 C 1S 0.01898 0.00960 -0.00054 0.00025 0.69512 76 2S 0.00060 0.00021 -0.00018 0.00019 0.03443 77 2PX -0.00011 -0.00010 -0.00010 0.00005 0.00022 78 2PY -0.00019 -0.00006 0.00001 0.00002 0.00023 79 2PZ -0.00020 -0.00014 0.00001 0.00003 0.00001 80 3S 0.00609 0.00110 0.00021 -0.00008 -0.00747 81 3PX 0.00252 0.00016 0.00002 0.00021 -0.00076 82 3PY 0.00102 0.00041 0.00001 0.00025 -0.00083 83 3PZ 0.00222 0.00012 -0.00012 0.00017 -0.00038 84 4XX -0.00031 -0.00017 -0.00004 0.00002 -0.00666 85 4YY -0.00041 -0.00011 -0.00007 0.00008 -0.00670 86 4ZZ -0.00034 -0.00019 -0.00013 0.00008 -0.00661 87 4XY -0.00008 -0.00006 0.00000 0.00002 0.00003 88 4XZ -0.00010 -0.00001 -0.00002 0.00000 0.00012 89 4YZ -0.00013 -0.00006 0.00006 -0.00005 0.00000 90 13 C 1S 0.89191 0.43600 -0.00066 0.00067 -0.01534 91 2S 0.04530 0.02158 -0.00043 0.00068 -0.00102 92 2PX 0.00030 0.00004 0.00002 -0.00010 0.00023 93 2PY -0.00027 0.00007 0.00004 -0.00002 0.00011 94 2PZ -0.00008 -0.00008 0.00000 0.00004 0.00014 95 3S -0.01858 -0.00547 0.00189 -0.00316 0.00276 96 3PX -0.00053 -0.00010 0.00087 -0.00100 -0.00103 97 3PY 0.00273 -0.00059 -0.00056 0.00085 -0.00071 98 3PZ 0.00113 0.00039 -0.00031 0.00053 -0.00061 99 4XX -0.00815 -0.00419 0.00002 -0.00004 -0.00001 100 4YY -0.00789 -0.00404 -0.00011 0.00014 0.00010 101 4ZZ -0.00798 -0.00408 -0.00011 0.00014 0.00005 102 4XY 0.00020 0.00009 -0.00009 0.00013 -0.00002 103 4XZ 0.00019 0.00015 -0.00004 0.00006 -0.00008 104 4YZ -0.00006 0.00000 0.00005 -0.00007 -0.00005 105 14 H 1S -0.00014 -0.00008 -0.00006 0.00008 -0.00003 106 2S 0.00188 0.00145 -0.00005 0.00022 0.00010 107 15 H 1S -0.00005 -0.00009 0.00003 0.00000 -0.00029 108 2S 0.00039 0.00008 -0.00017 0.00011 0.00139 109 16 H 1S 0.00019 -0.00016 -0.00015 0.00018 -0.00006 110 2S 0.00309 0.00065 -0.00016 0.00021 -0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -10.17077 -0.80663 -0.73960 -0.71515 -0.61640 1 1 C 1S -0.00016 -0.05853 -0.14316 0.02650 0.02803 2 2S 0.00017 0.11068 0.27536 -0.04788 -0.05737 3 2PX -0.00015 -0.01392 0.01662 0.01286 -0.02371 4 2PY -0.00002 0.02737 0.08454 0.03122 -0.04139 5 2PZ -0.00009 0.00346 -0.00175 -0.00461 0.02563 6 3S -0.00109 0.08253 0.22261 -0.05465 -0.04694 7 3PX 0.00104 -0.00358 0.00175 0.00880 -0.00834 8 3PY -0.00063 0.00086 0.00429 0.00540 -0.00928 9 3PZ 0.00109 0.00150 0.00197 -0.00225 0.01032 10 4XX 0.00005 -0.00274 -0.01237 -0.00043 0.00387 11 4YY 0.00006 0.00220 0.00704 0.00291 -0.00208 12 4ZZ 0.00009 -0.00119 -0.00213 -0.00067 0.00101 13 4XY 0.00005 -0.00050 -0.00111 -0.00099 0.00075 14 4XZ -0.00003 0.00129 0.00522 -0.00038 -0.00289 15 4YZ -0.00004 0.00014 0.00032 0.00035 -0.00069 16 2 H 1S -0.00009 0.02974 0.08027 -0.02398 -0.00667 17 2S -0.00074 0.00439 0.01677 -0.00781 -0.00068 18 3 H 1S 0.00028 0.03138 0.07609 -0.02440 -0.01977 19 2S 0.00017 0.00486 0.01539 -0.00705 -0.00677 20 4 C 1S 0.00017 -0.05854 -0.14320 -0.02632 0.02794 21 2S -0.00018 0.11070 0.27542 0.04752 -0.05720 22 2PX 0.00016 -0.01403 0.01628 -0.01279 -0.02356 23 2PY -0.00002 -0.02730 -0.08457 0.03139 0.04158 24 2PZ 0.00009 0.00345 -0.00178 0.00463 0.02565 25 3S 0.00110 0.08254 0.22269 0.05436 -0.04677 26 3PX -0.00105 -0.00358 0.00171 -0.00879 -0.00831 27 3PY -0.00063 -0.00084 -0.00429 0.00544 0.00935 28 3PZ -0.00110 0.00150 0.00197 0.00225 0.01033 29 4XX -0.00005 -0.00274 -0.01236 0.00044 0.00386 30 4YY -0.00006 0.00220 0.00703 -0.00291 -0.00208 31 4ZZ -0.00009 -0.00119 -0.00213 0.00067 0.00102 32 4XY 0.00005 0.00052 0.00120 -0.00101 -0.00078 33 4XZ 0.00003 0.00128 0.00521 0.00037 -0.00288 34 4YZ -0.00004 -0.00014 -0.00033 0.00035 0.00070 35 5 H 1S -0.00029 0.03139 0.07612 0.02430 -0.01968 36 2S -0.00017 0.00486 0.01540 0.00703 -0.00674 37 6 H 1S 0.00009 0.02975 0.08030 0.02387 -0.00658 38 2S 0.00074 0.00439 0.01678 0.00779 -0.00064 39 7 C 1S 0.01494 -0.09024 0.02112 0.12968 -0.10337 40 2S 0.00084 0.16847 -0.04235 -0.25018 0.20435 41 2PX -0.00013 -0.03124 0.04627 0.03610 0.03136 42 2PY 0.00008 0.04315 -0.01516 -0.00672 -0.04746 43 2PZ -0.00007 -0.03070 0.01537 0.02922 0.06174 44 3S -0.00442 0.13924 -0.03037 -0.22978 0.19618 45 3PX 0.00110 0.00078 0.01125 -0.00086 0.01657 46 3PY -0.00155 0.01485 -0.00375 -0.00128 -0.01535 47 3PZ 0.00053 -0.00333 0.00075 -0.00039 0.01979 48 4XX 0.00006 -0.00372 0.00212 0.00592 -0.00883 49 4YY 0.00001 0.00111 -0.00074 -0.00021 0.00277 50 4ZZ -0.00003 -0.00134 -0.00005 0.00092 -0.00081 51 4XY -0.00003 -0.00378 0.00422 0.00368 0.00154 52 4XZ 0.00016 0.00594 -0.00395 -0.00748 0.00254 53 4YZ -0.00009 -0.00193 0.00119 -0.00076 0.00720 54 8 H 1S 0.00015 0.04847 -0.00349 -0.07283 0.10595 55 2S 0.00026 0.00687 0.00171 -0.00850 0.04716 56 9 H 1S 0.00000 0.04047 -0.00713 -0.08519 0.09970 57 2S -0.00012 0.00814 -0.00243 -0.02139 0.04021 58 10 C 1S -0.69542 -0.11680 0.06711 0.07825 0.07741 59 2S -0.03518 0.22490 -0.13084 -0.15643 -0.15430 60 2PX -0.00027 0.04213 -0.00103 -0.04982 0.07560 61 2PY -0.00019 0.03353 -0.02721 0.09815 -0.11898 62 2PZ -0.00011 0.02881 -0.00671 -0.03920 0.08954 63 3S 0.01649 0.14311 -0.09323 -0.09420 -0.13638 64 3PX 0.00233 -0.00046 0.00259 0.00654 0.02056 65 3PY 0.00299 0.00157 -0.00361 0.03073 -0.02448 66 3PZ 0.00185 -0.00427 0.00180 0.01147 0.02809 67 4XX 0.00639 -0.00536 0.00504 0.00019 0.00681 68 4YY 0.00605 0.00404 -0.00292 0.00726 -0.00438 69 4ZZ 0.00632 -0.00523 0.00297 -0.00016 0.00527 70 4XY 0.00014 -0.00035 -0.00011 0.00468 -0.00435 71 4XZ -0.00015 0.00785 -0.00396 -0.00811 -0.00061 72 4YZ 0.00006 0.00015 -0.00073 0.00308 -0.00455 73 11 H 1S 0.00026 0.05031 -0.03711 -0.04875 -0.07935 74 2S -0.00073 0.00404 -0.00784 -0.00497 -0.03103 75 12 C 1S 0.70857 -0.11681 0.06703 -0.07830 0.07745 76 2S 0.03583 0.22490 -0.13067 0.15654 -0.15438 77 2PX 0.00027 0.04199 -0.00086 0.05020 0.07606 78 2PY -0.00019 -0.03370 0.02732 0.09793 0.11864 79 2PZ 0.00011 0.02882 -0.00667 0.03919 0.08952 80 3S -0.01663 0.14311 -0.09314 0.09428 -0.13645 81 3PX -0.00234 -0.00047 0.00259 -0.00642 0.02065 82 3PY 0.00298 -0.00157 0.00364 0.03074 0.02439 83 3PZ -0.00186 -0.00427 0.00179 -0.01148 0.02809 84 4XX -0.00651 -0.00536 0.00504 -0.00016 0.00684 85 4YY -0.00618 0.00404 -0.00293 -0.00729 -0.00441 86 4ZZ -0.00645 -0.00523 0.00297 0.00016 0.00527 87 4XY 0.00014 0.00040 0.00008 0.00465 0.00429 88 4XZ 0.00016 0.00785 -0.00395 0.00812 -0.00060 89 4YZ 0.00006 -0.00018 0.00075 0.00305 0.00455 90 13 C 1S -0.01521 -0.09025 0.02097 -0.12970 -0.10335 91 2S -0.00086 0.16850 -0.04205 0.25022 0.20430 92 2PX 0.00013 -0.03139 0.04632 -0.03617 0.03158 93 2PY 0.00009 -0.04302 0.01497 -0.00658 0.04735 94 2PZ 0.00008 -0.03070 0.01533 -0.02923 0.06176 95 3S 0.00447 0.13929 -0.03009 0.22983 0.19615 96 3PX -0.00113 0.00073 0.01127 0.00085 0.01665 97 3PY -0.00156 -0.01486 0.00370 -0.00128 0.01529 98 3PZ -0.00054 -0.00334 0.00075 0.00039 0.01980 99 4XX -0.00007 -0.00370 0.00209 -0.00590 -0.00884 100 4YY 0.00000 0.00109 -0.00071 0.00018 0.00278 101 4ZZ 0.00003 -0.00133 -0.00006 -0.00091 -0.00081 102 4XY -0.00003 0.00380 -0.00423 0.00372 -0.00149 103 4XZ -0.00017 0.00594 -0.00395 0.00748 0.00250 104 4YZ -0.00009 0.00190 -0.00117 -0.00079 -0.00721 105 14 H 1S 0.00000 0.04048 -0.00702 0.08521 0.09968 106 2S 0.00012 0.00814 -0.00241 0.02139 0.04020 107 15 H 1S -0.00026 0.05031 -0.03706 0.04879 -0.07938 108 2S 0.00076 0.00404 -0.00784 0.00498 -0.03104 109 16 H 1S -0.00015 0.04848 -0.00341 0.07284 0.10594 110 2S -0.00026 0.00687 0.00171 0.00850 0.04716 11 12 13 14 15 O O O O O Eigenvalues -- -0.57972 -0.51441 -0.48706 -0.46371 -0.41960 1 1 C 1S 0.11475 0.03836 -0.00234 0.00165 0.00693 2 2S -0.22697 -0.07905 0.00510 -0.00310 -0.01448 3 2PX -0.02219 -0.01621 0.00783 0.11270 -0.07238 4 2PY 0.14958 0.05090 -0.05809 -0.02830 -0.09112 5 2PZ 0.00219 0.02708 -0.06312 0.24772 -0.15209 6 3S -0.23093 -0.07992 0.00782 -0.00808 -0.01516 7 3PX -0.00475 -0.00868 0.00402 0.04301 -0.03000 8 3PY 0.05658 0.02068 -0.02322 -0.00666 -0.03200 9 3PZ -0.00505 0.01363 -0.02279 0.09547 -0.05947 10 4XX 0.00572 0.00233 -0.00119 0.00208 -0.00169 11 4YY 0.00949 0.00325 0.00046 -0.00024 -0.00157 12 4ZZ -0.00847 -0.00283 0.00249 -0.00069 0.00737 13 4XY 0.00355 0.00230 0.00224 -0.00145 0.00053 14 4XZ -0.00742 -0.00470 0.00193 0.00347 -0.00357 15 4YZ -0.00049 -0.00301 0.00021 -0.00471 0.00207 16 2 H 1S -0.13547 -0.03826 -0.00229 0.13684 -0.05745 17 2S -0.05853 -0.01611 -0.00192 0.10420 -0.03753 18 3 H 1S -0.12700 -0.05975 0.04953 -0.11774 0.10177 19 2S -0.05464 -0.03255 0.03817 -0.08072 0.08218 20 4 C 1S -0.11476 -0.03836 -0.00231 0.00165 0.00693 21 2S 0.22698 0.07906 0.00503 -0.00312 -0.01450 22 2PX 0.02279 0.01643 0.00804 0.11277 -0.07198 23 2PY 0.14949 0.05079 0.05806 0.02771 0.09149 24 2PZ -0.00211 -0.02708 -0.06312 0.24779 -0.15203 25 3S 0.23094 0.07993 0.00776 -0.00810 -0.01519 26 3PX 0.00498 0.00877 0.00409 0.04302 -0.02987 27 3PY 0.05657 0.02063 0.02321 0.00643 0.03217 28 3PZ 0.00508 -0.01362 -0.02279 0.09550 -0.05946 29 4XX -0.00570 -0.00232 -0.00120 0.00209 -0.00170 30 4YY -0.00952 -0.00326 0.00048 -0.00026 -0.00156 31 4ZZ 0.00848 0.00283 0.00248 -0.00068 0.00737 32 4XY 0.00353 0.00230 -0.00223 0.00143 -0.00052 33 4XZ 0.00741 0.00469 0.00192 0.00350 -0.00359 34 4YZ -0.00053 -0.00303 -0.00022 0.00470 -0.00206 35 5 H 1S 0.12701 0.05975 0.04952 -0.11776 0.10175 36 2S 0.05465 0.03256 0.03817 -0.08073 0.08216 37 6 H 1S 0.13547 0.03824 -0.00237 0.13686 -0.05744 38 2S 0.05852 0.01610 -0.00196 0.10422 -0.03752 39 7 C 1S -0.01104 -0.05977 -0.01308 0.00712 0.00723 40 2S 0.02569 0.12272 0.02930 -0.01447 -0.01911 41 2PX -0.08155 0.09441 -0.00393 0.06095 0.15111 42 2PY 0.01577 -0.07231 -0.20977 -0.04928 -0.02970 43 2PZ -0.03121 0.15288 -0.08157 0.10593 0.20326 44 3S 0.02238 0.12274 0.02475 -0.01483 0.00008 45 3PX -0.03306 0.03842 -0.00210 0.02296 0.05414 46 3PY 0.00492 -0.03799 -0.09658 -0.01855 -0.00190 47 3PZ -0.00647 0.05961 -0.03247 0.03779 0.07301 48 4XX -0.00179 -0.00946 -0.00026 0.00196 -0.00311 49 4YY 0.00037 0.00654 0.00405 0.00048 0.00165 50 4ZZ -0.00007 0.00145 -0.00303 0.00184 0.00853 51 4XY -0.00295 0.00259 0.00111 0.00248 0.00323 52 4XZ 0.00474 -0.00081 -0.00063 0.00220 -0.00229 53 4YZ -0.00166 0.00790 0.00134 0.00499 0.00647 54 8 H 1S -0.01351 0.12135 -0.07076 0.05848 0.12845 55 2S -0.00972 0.06318 -0.05019 0.05356 0.10722 56 9 H 1S -0.00202 0.09012 0.12808 0.01816 0.00971 57 2S -0.00378 0.04437 0.07796 0.01345 0.01231 58 10 C 1S -0.04706 0.08280 0.00308 -0.00512 0.00723 59 2S 0.09728 -0.17125 -0.00949 0.01199 -0.01614 60 2PX -0.00097 0.03118 -0.09209 -0.12359 -0.12876 61 2PY -0.06194 0.10480 -0.17181 0.04160 0.18110 62 2PZ 0.00512 0.06008 -0.13709 -0.08479 -0.11232 63 3S 0.07178 -0.14523 0.01046 0.01725 -0.01269 64 3PX -0.01204 0.02753 -0.02272 -0.04622 -0.04552 65 3PY -0.01972 0.03873 -0.04968 0.00999 0.06109 66 3PZ -0.01184 0.04049 -0.04006 -0.02301 -0.04139 67 4XX -0.00188 0.00193 0.00139 -0.00244 -0.00169 68 4YY -0.00405 0.00899 0.00127 0.00188 0.00138 69 4ZZ 0.00042 0.00084 0.00264 0.00316 0.00244 70 4XY 0.00067 -0.00449 -0.00263 0.00073 0.00242 71 4XZ 0.00391 -0.00525 0.00176 0.00198 -0.00132 72 4YZ 0.00060 -0.00784 -0.00093 0.00161 0.00150 73 11 H 1S 0.05034 -0.13065 0.11625 0.06492 0.03043 74 2S 0.01768 -0.06657 0.08804 0.04795 0.02763 75 12 C 1S 0.04700 -0.08281 0.00308 -0.00514 0.00724 76 2S -0.09717 0.17126 -0.00950 0.01203 -0.01615 77 2PX 0.00062 -0.03075 -0.09137 -0.12376 -0.12947 78 2PY -0.06202 0.10491 0.17216 -0.04109 -0.18060 79 2PZ -0.00522 -0.06014 -0.13712 -0.08478 -0.11231 80 3S -0.07168 0.14523 0.01045 0.01728 -0.01274 81 3PX 0.01193 -0.02736 -0.02251 -0.04627 -0.04577 82 3PY -0.01978 0.03884 0.04975 -0.00979 -0.06089 83 3PZ 0.01182 -0.04051 -0.04006 -0.02302 -0.04139 84 4XX 0.00188 -0.00196 0.00141 -0.00245 -0.00170 85 4YY 0.00405 -0.00896 0.00125 0.00188 0.00140 86 4ZZ -0.00042 -0.00083 0.00264 0.00317 0.00244 87 4XY 0.00067 -0.00452 0.00263 -0.00071 -0.00240 88 4XZ -0.00391 0.00522 0.00177 0.00198 -0.00133 89 4YZ 0.00061 -0.00786 0.00092 -0.00162 -0.00149 90 13 C 1S 0.01111 0.05977 -0.01309 0.00712 0.00723 91 2S -0.02584 -0.12273 0.02931 -0.01447 -0.01912 92 2PX 0.08162 -0.09464 -0.00308 0.06109 0.15117 93 2PY 0.01546 -0.07193 0.20980 0.04899 0.02919 94 2PZ 0.03116 -0.15291 -0.08160 0.10597 0.20325 95 3S -0.02253 -0.12275 0.02475 -0.01482 0.00006 96 3PX 0.03308 -0.03855 -0.00171 0.02302 0.05413 97 3PY 0.00480 -0.03784 0.09661 0.01844 0.00171 98 3PZ 0.00645 -0.05963 -0.03250 0.03783 0.07301 99 4XX 0.00178 0.00948 -0.00027 0.00194 -0.00313 100 4YY -0.00036 -0.00655 0.00406 0.00049 0.00168 101 4ZZ 0.00006 -0.00145 -0.00303 0.00184 0.00852 102 4XY -0.00295 0.00252 -0.00109 -0.00249 -0.00320 103 4XZ -0.00475 0.00085 -0.00063 0.00219 -0.00232 104 4YZ -0.00163 0.00789 -0.00134 -0.00500 -0.00646 105 14 H 1S 0.00197 -0.09010 0.12811 0.01812 0.00974 106 2S 0.00375 -0.04435 0.07798 0.01342 0.01235 107 15 H 1S -0.05026 0.13066 0.11624 0.06493 0.03041 108 2S -0.01764 0.06658 0.08804 0.04795 0.02761 109 16 H 1S 0.01341 -0.12136 -0.07076 0.05850 0.12840 110 2S 0.00967 -0.06319 -0.05019 0.05356 0.10718 16 17 18 19 20 O O O O O Eigenvalues -- -0.40553 -0.39955 -0.36718 -0.35181 -0.33846 1 1 C 1S -0.01460 -0.00661 0.00062 -0.00270 -0.00776 2 2S 0.03533 0.00783 -0.00152 0.00682 0.02202 3 2PX -0.06619 0.00394 0.07647 0.10090 0.16513 4 2PY 0.37987 0.00014 -0.00006 -0.05375 0.07244 5 2PZ -0.00790 0.03428 0.17034 -0.08647 -0.07739 6 3S 0.01744 0.05961 0.00193 0.00204 0.00945 7 3PX -0.02696 -0.00172 0.03306 0.06371 0.10179 8 3PY 0.13571 0.02645 0.00846 -0.01758 0.02312 9 3PZ 0.00079 0.01353 0.07788 -0.04016 -0.05177 10 4XX -0.00538 0.00099 0.00072 -0.00339 -0.00571 11 4YY 0.00705 -0.00241 0.00034 -0.00134 0.00305 12 4ZZ -0.01358 0.00010 -0.00093 0.00560 -0.00072 13 4XY 0.00128 -0.00217 -0.00686 0.00142 0.00493 14 4XZ -0.00721 -0.00061 0.00183 0.00105 0.00238 15 4YZ 0.00037 -0.00253 -0.01584 0.00020 -0.00170 16 2 H 1S -0.13146 0.02230 0.11671 0.01389 0.00070 17 2S -0.11461 0.01796 0.11247 0.01001 0.00095 18 3 H 1S -0.09675 -0.01859 -0.11248 0.05559 0.00845 19 2S -0.08290 -0.02230 -0.09967 0.04890 -0.00357 20 4 C 1S -0.01463 0.00654 -0.00062 -0.00270 -0.00775 21 2S 0.03536 -0.00768 0.00152 0.00683 0.02200 22 2PX -0.06763 -0.00424 -0.07626 0.10111 0.16424 23 2PY -0.37961 -0.00160 0.00033 0.05342 -0.07304 24 2PZ -0.00795 -0.03420 -0.17039 -0.08664 -0.07901 25 3S 0.01772 -0.05954 -0.00193 0.00208 0.00941 26 3PX -0.02750 0.00170 -0.03292 0.06378 0.10149 27 3PY -0.13576 0.02582 0.00863 0.01734 -0.02346 28 3PZ 0.00077 -0.01345 -0.07790 -0.04021 -0.05234 29 4XX -0.00537 -0.00103 -0.00077 -0.00341 -0.00577 30 4YY 0.00704 0.00246 -0.00027 -0.00133 0.00308 31 4ZZ -0.01358 -0.00017 0.00091 0.00560 -0.00068 32 4XY -0.00121 -0.00216 -0.00686 -0.00141 -0.00495 33 4XZ -0.00721 0.00056 -0.00190 0.00104 0.00234 34 4YZ -0.00032 -0.00253 -0.01584 -0.00022 0.00156 35 5 H 1S -0.09687 0.01808 0.11247 0.05576 0.00955 36 2S -0.08302 0.02186 0.09966 0.04908 -0.00244 37 6 H 1S -0.13133 -0.02288 -0.11669 0.01378 -0.00038 38 2S -0.11450 -0.01848 -0.11245 0.00992 -0.00014 39 7 C 1S -0.00660 -0.01482 0.02111 -0.00208 -0.00121 40 2S 0.01362 0.03249 -0.04197 0.00689 0.00416 41 2PX 0.00438 -0.05181 0.08244 -0.14216 -0.11225 42 2PY -0.03220 0.31089 -0.02419 0.13440 -0.15263 43 2PZ 0.06840 0.08003 0.17227 0.10573 0.05815 44 3S 0.02443 0.07180 -0.10959 -0.00065 -0.00371 45 3PX -0.01372 -0.02124 0.05162 -0.08752 -0.07041 46 3PY -0.00488 0.11251 -0.02768 0.04720 -0.06746 47 3PZ 0.02491 0.03567 0.09307 0.04154 0.04877 48 4XX -0.00315 0.00354 0.00306 0.00591 -0.00230 49 4YY 0.00053 -0.01654 -0.00269 -0.01624 0.01177 50 4ZZ 0.00228 0.00907 0.00715 0.00608 -0.00966 51 4XY 0.00424 -0.00064 0.00473 -0.00004 -0.00920 52 4XZ 0.00258 0.00515 0.00409 0.00642 -0.00198 53 4YZ 0.00282 -0.00083 0.00595 0.00646 0.00109 54 8 H 1S 0.04427 0.11074 0.09498 0.08393 -0.04064 55 2S 0.03983 0.07523 0.09031 0.10034 -0.05522 56 9 H 1S 0.01832 -0.19176 -0.01598 -0.11553 0.10524 57 2S 0.00933 -0.17740 -0.01221 -0.11241 0.10741 58 10 C 1S 0.00875 -0.02138 -0.01357 0.00506 -0.01812 59 2S -0.01983 0.04876 0.02273 -0.01271 0.04181 60 2PX -0.07103 0.08589 -0.16361 -0.10873 -0.08985 61 2PY -0.05698 0.00005 -0.01023 -0.25473 0.17852 62 2PZ -0.05422 0.11792 -0.14320 0.07590 0.17071 63 3S -0.02725 0.05747 0.08430 -0.03047 0.05423 64 3PX -0.02727 0.00006 -0.02723 -0.06302 -0.05911 65 3PY -0.01534 0.02433 -0.02361 -0.08540 0.06182 66 3PZ -0.02186 0.01514 -0.01013 0.04612 0.08806 67 4XX 0.00067 0.00127 -0.00146 -0.00043 -0.01075 68 4YY -0.00122 -0.01078 -0.00121 -0.00711 0.00867 69 4ZZ 0.00367 0.00269 0.00616 0.01155 -0.00415 70 4XY 0.00076 -0.00312 0.01333 -0.00044 -0.00582 71 4XZ 0.00197 0.00352 0.00531 0.00750 -0.00572 72 4YZ 0.00040 -0.00659 0.01202 0.00369 -0.00092 73 11 H 1S 0.05530 -0.05755 0.15418 0.08826 -0.09326 74 2S 0.05032 -0.06736 0.15471 0.09524 -0.10134 75 12 C 1S 0.00867 0.02142 0.01356 0.00505 -0.01814 76 2S -0.01964 -0.04884 -0.02270 -0.01271 0.04178 77 2PX -0.07035 -0.08616 0.16344 -0.10788 -0.09155 78 2PY 0.05724 0.00065 -0.01096 0.25518 -0.17820 79 2PZ -0.05367 -0.11819 0.14338 0.07569 0.16985 80 3S -0.02704 -0.05761 -0.08429 -0.03041 0.05468 81 3PX -0.02719 -0.00008 0.02706 -0.06270 -0.05950 82 3PY 0.01532 0.02440 -0.02376 0.08567 -0.06174 83 3PZ -0.02180 -0.01525 0.01022 0.04607 0.08792 84 4XX 0.00067 -0.00128 0.00155 -0.00043 -0.01071 85 4YY -0.00127 0.01079 0.00112 -0.00712 0.00862 86 4ZZ 0.00368 -0.00267 -0.00616 0.01156 -0.00411 87 4XY -0.00075 -0.00307 0.01333 0.00039 0.00582 88 4XZ 0.00198 -0.00353 -0.00526 0.00748 -0.00569 89 4YZ -0.00038 -0.00658 0.01204 -0.00373 0.00087 90 13 C 1S -0.00668 0.01479 -0.02111 -0.00205 -0.00113 91 2S 0.01379 -0.03243 0.04197 0.00684 0.00398 92 2PX 0.00424 0.05312 -0.08258 -0.14266 -0.11102 93 2PY 0.03077 0.31079 -0.02386 -0.13378 0.15300 94 2PZ 0.06875 -0.07978 -0.17223 0.10594 0.05952 95 3S 0.02482 -0.07168 0.10961 -0.00078 -0.00413 96 3PX -0.01381 0.02165 -0.05177 -0.08770 -0.06993 97 3PY 0.00442 0.11243 -0.02748 -0.04682 0.06783 98 3PZ 0.02506 -0.03559 -0.09307 0.04163 0.04933 99 4XX -0.00316 -0.00356 -0.00302 0.00590 -0.00225 100 4YY 0.00048 0.01654 0.00266 -0.01624 0.01168 101 4ZZ 0.00232 -0.00907 -0.00716 0.00610 -0.00958 102 4XY -0.00423 -0.00057 0.00476 -0.00006 0.00923 103 4XZ 0.00259 -0.00514 -0.00406 0.00639 -0.00197 104 4YZ -0.00282 -0.00083 0.00596 -0.00649 -0.00113 105 14 H 1S 0.01746 0.19183 0.01600 -0.11554 0.10501 106 2S 0.00853 0.17743 0.01224 -0.11240 0.10718 107 15 H 1S 0.05498 0.05780 -0.15423 0.08842 -0.09241 108 2S 0.04997 0.06759 -0.15476 0.09541 -0.10035 109 16 H 1S 0.04477 -0.11055 -0.09497 0.08406 -0.03972 110 2S 0.04015 -0.07505 -0.09030 0.10048 -0.05430 21 22 23 24 25 O O O V V Eigenvalues -- -0.33438 -0.22601 -0.21055 0.00469 0.02596 1 1 C 1S 0.00014 0.00896 0.01933 0.01387 -0.03872 2 2S -0.00038 -0.02214 -0.03741 -0.02931 0.05652 3 2PX 0.09724 -0.14775 0.27109 0.17399 -0.26998 4 2PY -0.00143 0.02081 0.05777 0.03645 -0.04915 5 2PZ 0.22736 0.07939 -0.09382 -0.07910 0.09664 6 3S -0.00207 -0.01655 -0.11599 -0.01921 0.36633 7 3PX 0.03653 -0.12028 0.19966 0.24904 -0.36688 8 3PY -0.00103 0.01417 0.06604 0.00777 -0.09990 9 3PZ 0.08343 0.07370 -0.08074 -0.08627 0.13959 10 4XX 0.00372 0.00889 0.00487 0.01120 -0.00642 11 4YY 0.00025 0.00051 -0.00146 0.00029 -0.00300 12 4ZZ -0.00442 -0.00383 -0.00117 -0.00521 -0.00165 13 4XY -0.00870 0.01150 0.00968 0.01610 0.01440 14 4XZ 0.00534 -0.00537 0.00057 -0.01277 -0.00157 15 4YZ -0.02021 -0.00632 -0.00464 -0.00544 -0.00493 16 2 H 1S 0.15583 -0.03612 0.00568 -0.05244 -0.03480 17 2S 0.16033 -0.04246 0.03588 -0.14098 -0.18488 18 3 H 1S -0.15374 -0.05750 -0.01424 -0.03416 -0.01496 19 2S -0.15731 -0.04822 0.01848 -0.10462 -0.18164 20 4 C 1S -0.00007 -0.00888 0.01936 0.01374 0.03879 21 2S 0.00021 0.02199 -0.03749 -0.02911 -0.05666 22 2PX -0.09847 0.14889 0.27028 0.17285 0.27038 23 2PY -0.00051 0.01999 -0.05884 -0.03693 -0.05028 24 2PZ -0.22675 -0.07970 -0.09340 -0.07865 -0.09681 25 3S 0.00198 0.01612 -0.11611 -0.01810 -0.36669 26 3PX -0.03732 0.12108 0.19893 0.24782 0.36738 27 3PY -0.00072 0.01348 -0.06681 -0.00847 -0.10135 28 3PZ -0.08302 -0.07393 -0.08040 -0.08562 -0.13978 29 4XX -0.00373 -0.00881 0.00484 0.01108 0.00655 30 4YY -0.00019 -0.00058 -0.00140 0.00038 0.00291 31 4ZZ 0.00440 0.00382 -0.00118 -0.00521 0.00164 32 4XY -0.00864 0.01150 -0.00976 -0.01620 0.01433 33 4XZ -0.00545 0.00535 0.00056 -0.01276 0.00153 34 4YZ -0.02020 -0.00632 0.00468 0.00551 -0.00493 35 5 H 1S 0.15360 0.05748 -0.01451 -0.03427 0.01490 36 2S 0.15727 0.04835 0.01820 -0.10521 0.18156 37 6 H 1S -0.15588 0.03611 0.00558 -0.05253 0.03460 38 2S -0.16038 0.04255 0.03578 -0.14155 0.18445 39 7 C 1S -0.00766 -0.01180 -0.01369 -0.04006 0.00601 40 2S 0.01825 0.02142 0.03317 0.06317 -0.02130 41 2PX -0.08794 0.27813 0.00220 0.30383 0.01444 42 2PY -0.02471 0.08868 0.01908 0.09601 -0.01284 43 2PZ -0.16992 -0.15310 0.02843 -0.15467 0.00894 44 3S 0.03943 0.04327 0.03427 0.37232 0.05980 45 3PX -0.03299 0.21883 -0.00140 0.39901 0.01187 46 3PY 0.00409 0.03634 -0.00056 0.17234 -0.01229 47 3PZ -0.06824 -0.11861 0.02153 -0.20916 0.03402 48 4XX 0.00179 -0.00264 -0.01693 -0.00403 0.02426 49 4YY 0.00474 -0.00266 -0.00012 -0.00167 -0.00052 50 4ZZ -0.01123 0.00550 0.01201 -0.00736 -0.01843 51 4XY -0.00391 0.00411 -0.00070 -0.00690 0.00060 52 4XZ -0.00039 -0.00118 0.00690 0.00553 -0.00989 53 4YZ -0.00499 -0.00224 -0.00179 0.00677 0.00167 54 8 H 1S -0.11373 -0.00143 0.06342 -0.00502 -0.06809 55 2S -0.11051 -0.00492 0.07731 -0.14096 -0.20551 56 9 H 1S 0.03545 -0.02740 -0.00025 0.00114 -0.00596 57 2S 0.03727 -0.05547 -0.01522 -0.04514 -0.03279 58 10 C 1S 0.00127 0.00193 -0.00071 0.00825 -0.00242 59 2S 0.00603 -0.00964 0.00750 -0.00022 0.00335 60 2PX 0.10968 0.10346 0.22967 -0.10646 -0.25021 61 2PY -0.01443 0.02554 0.01784 -0.02326 0.00424 62 2PZ 0.10562 -0.14415 -0.19014 0.09624 0.19748 63 3S -0.05408 0.05040 -0.01334 -0.12842 0.00867 64 3PX 0.01316 0.10005 0.17411 -0.18263 -0.34298 65 3PY -0.02604 0.03874 0.01430 0.00007 -0.03865 66 3PZ 0.01854 -0.07532 -0.14806 0.12052 0.25526 67 4XX 0.00007 0.01045 -0.00193 0.01585 0.00215 68 4YY 0.00245 -0.00470 0.00047 -0.00308 -0.00194 69 4ZZ -0.00483 -0.00516 0.00268 -0.00713 -0.00116 70 4XY -0.00960 -0.00610 0.00760 -0.00830 0.01360 71 4XZ -0.00311 0.00166 0.00091 0.00705 -0.00029 72 4YZ -0.00899 0.01188 -0.00703 0.01426 -0.01096 73 11 H 1S -0.09960 0.03029 0.00299 0.03065 -0.00648 74 2S -0.11788 0.04815 0.00278 0.09114 -0.03241 75 12 C 1S -0.00114 -0.00193 -0.00070 0.00825 0.00246 76 2S -0.00633 0.00965 0.00746 -0.00022 -0.00338 77 2PX -0.10889 -0.10239 0.23012 -0.10709 0.24993 78 2PY -0.01299 0.02593 -0.01890 0.02370 0.00326 79 2PZ -0.10706 0.14331 -0.19067 0.09676 -0.19709 80 3S 0.05367 -0.05045 -0.01313 -0.12838 -0.00922 81 3PX -0.01273 -0.09918 0.17454 -0.18354 0.34228 82 3PY -0.02564 0.03912 -0.01520 0.00082 -0.04008 83 3PZ -0.01929 0.07468 -0.14834 0.12121 -0.25472 84 4XX -0.00006 -0.01050 -0.00194 0.01590 -0.00200 85 4YY -0.00244 0.00474 0.00050 -0.00315 0.00183 86 4ZZ 0.00486 0.00516 0.00265 -0.00712 0.00114 87 4XY -0.00966 -0.00606 -0.00756 0.00817 0.01363 88 4XZ 0.00311 -0.00161 0.00095 0.00699 0.00027 89 4YZ -0.00900 0.01192 0.00698 -0.01426 -0.01101 90 13 C 1S 0.00767 0.01175 -0.01375 -0.04005 -0.00611 91 2S -0.01828 -0.02129 0.03328 0.06309 0.02145 92 2PX 0.08884 -0.27773 0.00320 0.30344 -0.01348 93 2PY -0.02608 0.08970 -0.01943 -0.09717 -0.01310 94 2PZ 0.16945 0.15308 0.02777 -0.15449 -0.00945 95 3S -0.03936 -0.04317 0.03453 0.37259 -0.05874 96 3PX 0.03363 -0.21865 -0.00047 0.39836 -0.01046 97 3PY 0.00348 0.03720 0.00044 -0.17384 -0.01294 98 3PZ 0.06784 0.11859 0.02100 -0.20885 -0.03483 99 4XX -0.00182 0.00260 -0.01694 -0.00391 -0.02428 100 4YY -0.00478 0.00263 -0.00013 -0.00172 0.00052 101 4ZZ 0.01131 -0.00545 0.01203 -0.00741 0.01840 102 4XY -0.00399 0.00411 0.00076 0.00690 0.00074 103 4XZ 0.00037 0.00120 0.00690 0.00547 0.00991 104 4YZ -0.00498 -0.00224 0.00177 -0.00679 0.00161 105 14 H 1S -0.03614 0.02739 -0.00033 0.00112 0.00603 106 2S -0.03798 0.05543 -0.01542 -0.04530 0.03298 107 15 H 1S 0.10021 -0.03028 0.00307 0.03065 0.00662 108 2S 0.11854 -0.04813 0.00292 0.09110 0.03295 109 16 H 1S 0.11401 0.00171 0.06341 -0.00525 0.06808 110 2S 0.11088 0.00522 0.07728 -0.14160 0.20512 26 27 28 29 30 V V V V V Eigenvalues -- 0.09395 0.11075 0.13665 0.14145 0.14605 1 1 C 1S -0.05255 -0.00684 -0.07870 0.01348 -0.03500 2 2S 0.07657 0.01464 0.08545 -0.01420 0.03082 3 2PX 0.01511 0.01473 -0.13188 -0.11495 0.23135 4 2PY -0.11021 -0.01448 -0.05951 0.03457 -0.01665 5 2PZ 0.00710 0.05802 0.07775 -0.24711 -0.09776 6 3S 0.80359 0.11804 1.29107 -0.24628 0.74604 7 3PX 0.03988 0.05474 -0.26167 -0.28135 0.50629 8 3PY -0.31914 -0.08205 0.17159 0.10451 0.00191 9 3PZ -0.05183 0.12231 0.17900 -0.63898 -0.18443 10 4XX -0.00410 0.00111 -0.01235 0.00476 0.00134 11 4YY 0.00028 0.00127 -0.00910 0.00082 -0.00505 12 4ZZ -0.01001 -0.00233 -0.00300 -0.00232 -0.00406 13 4XY -0.00205 -0.00407 0.00277 -0.00926 -0.00984 14 4XZ 0.00129 -0.00055 0.00916 0.00346 -0.00394 15 4YZ -0.00264 0.00396 -0.00259 -0.02282 0.00397 16 2 H 1S 0.00496 -0.00510 0.00768 0.08223 -0.03039 17 2S -0.51816 -0.23957 -0.45251 1.11469 -0.49528 18 3 H 1S -0.02752 0.00118 -0.00952 -0.07209 -0.02258 19 2S -0.57030 0.12065 -0.35549 -0.77952 -0.47297 20 4 C 1S -0.05258 -0.00680 0.07858 0.01436 0.03489 21 2S 0.07659 0.01458 -0.08532 -0.01511 -0.03068 22 2PX 0.01578 0.01490 0.13275 -0.11481 -0.23104 23 2PY 0.11016 0.01438 -0.05968 -0.03460 -0.01560 24 2PZ 0.00706 0.05803 -0.07569 -0.24750 0.09880 25 3S 0.80397 0.11748 -1.28868 -0.26154 -0.74430 26 3PX 0.04166 0.05525 0.26504 -0.28116 -0.50538 27 3PY 0.31915 0.08204 0.17170 -0.10134 0.00446 28 3PZ -0.05186 0.12245 -0.17346 -0.64037 0.18707 29 4XX -0.00409 0.00114 0.01234 0.00493 -0.00144 30 4YY 0.00026 0.00125 0.00908 0.00084 0.00512 31 4ZZ -0.01001 -0.00233 0.00301 -0.00225 0.00408 32 4XY 0.00208 0.00408 0.00267 0.00923 -0.00984 33 4XZ 0.00130 -0.00057 -0.00921 0.00349 0.00394 34 4YZ 0.00264 -0.00395 -0.00276 0.02280 0.00387 35 5 H 1S -0.02753 0.00118 0.01015 -0.07189 0.02282 36 2S -0.57065 0.12085 0.36177 -0.77442 0.47598 37 6 H 1S 0.00495 -0.00513 -0.00849 0.08230 0.03014 38 2S -0.51850 -0.23971 0.44258 1.12118 0.49029 39 7 C 1S -0.06944 0.00702 -0.00331 -0.00304 -0.07031 40 2S 0.09758 -0.02423 -0.00129 0.01102 0.09588 41 2PX -0.01943 -0.02282 -0.18572 0.01381 0.16998 42 2PY -0.03742 0.12137 -0.15976 0.02927 -0.09209 43 2PZ 0.14781 0.10958 0.07478 0.03449 -0.03251 44 3S 1.00386 -0.01599 0.21458 -0.00497 1.22857 45 3PX 0.01063 -0.12302 -0.41560 0.15225 0.23528 46 3PY -0.06040 0.37701 -0.47167 -0.02405 -0.15170 47 3PZ 0.39084 0.18670 0.06206 0.20572 -0.08678 48 4XX -0.00596 -0.00559 -0.00522 0.00129 -0.01018 49 4YY -0.00981 0.01495 -0.00210 0.00114 0.00374 50 4ZZ -0.00112 -0.00828 0.01037 -0.00202 -0.01126 51 4XY 0.00256 -0.00219 0.01503 -0.00305 -0.00580 52 4XZ -0.00030 -0.00622 -0.00476 0.00050 0.00753 53 4YZ -0.00470 -0.00007 -0.00494 -0.00712 0.00301 54 8 H 1S -0.02825 -0.04173 0.00956 -0.02866 -0.01632 55 2S -0.77814 -0.45432 0.15435 -0.25003 -0.44167 56 9 H 1S -0.03643 0.04912 -0.03217 -0.00373 0.02160 57 2S -0.52360 0.62741 -0.61720 0.02456 -0.76566 58 10 C 1S 0.00104 0.05349 0.02264 0.00606 -0.00905 59 2S 0.00976 -0.07928 -0.05791 -0.01303 0.03106 60 2PX -0.00220 0.10990 0.13392 0.03385 -0.10041 61 2PY 0.00160 0.09750 -0.03518 -0.01408 -0.00832 62 2PZ -0.08175 0.10314 -0.18720 0.03931 0.00693 63 3S 0.02039 -0.83953 -0.06666 0.04882 0.12582 64 3PX -0.03345 0.21520 0.26112 0.09065 -0.39168 65 3PY 0.00637 0.25011 0.08939 -0.02134 0.17037 66 3PZ -0.17364 0.19009 -0.29075 0.11035 -0.14108 67 4XX -0.00125 0.00269 -0.00954 0.00490 0.00441 68 4YY -0.00021 -0.00509 0.01278 -0.00325 0.00159 69 4ZZ 0.00523 0.01252 0.00218 0.00134 -0.00340 70 4XY 0.00145 0.01357 -0.00656 0.00618 0.00421 71 4XZ 0.00439 0.00723 -0.00450 0.00303 0.00319 72 4YZ -0.01104 0.00867 0.00449 0.00111 0.00065 73 11 H 1S 0.00873 0.07202 0.00333 0.02894 0.01969 74 2S -0.16794 1.01171 -0.03811 0.20957 -0.27242 75 12 C 1S 0.00103 0.05347 -0.02273 0.00586 0.00904 76 2S 0.00978 -0.07923 0.05813 -0.01260 -0.03101 77 2PX -0.00215 0.10929 -0.13450 0.03307 0.10030 78 2PY -0.00158 -0.09795 -0.03462 0.01363 -0.00882 79 2PZ -0.08182 0.10337 0.18672 0.04093 -0.00714 80 3S 0.02043 -0.83946 0.06681 0.04950 -0.12609 81 3PX -0.03352 0.21373 -0.26193 0.08977 0.39211 82 3PY -0.00640 -0.25092 0.09053 0.02245 0.16871 83 3PZ -0.17382 0.19044 0.28949 0.11335 0.14054 84 4XX -0.00126 0.00260 0.00946 0.00493 -0.00440 85 4YY -0.00020 -0.00501 -0.01269 -0.00332 -0.00160 86 4ZZ 0.00523 0.01252 -0.00221 0.00134 0.00340 87 4XY -0.00144 -0.01361 -0.00660 -0.00626 0.00424 88 4XZ 0.00444 0.00720 0.00450 0.00304 -0.00320 89 4YZ 0.01102 -0.00869 0.00449 -0.00108 0.00067 90 13 C 1S -0.06948 0.00701 0.00331 -0.00272 0.07030 91 2S 0.09762 -0.02420 0.00125 0.01060 -0.09587 92 2PX -0.01927 -0.02313 0.18511 0.01463 -0.17047 93 2PY 0.03757 -0.12138 -0.16022 -0.03101 -0.09130 94 2PZ 0.14777 0.10954 -0.07520 0.03396 0.03251 95 3S 1.00440 -0.01588 -0.21425 -0.01165 -1.22816 96 3PX 0.01077 -0.12426 0.41268 0.15511 -0.23669 97 3PY 0.06049 -0.37686 -0.47354 0.01884 -0.15089 98 3PZ 0.39076 0.18671 -0.06407 0.20556 0.08645 99 4XX -0.00599 -0.00556 0.00530 0.00140 0.01014 100 4YY -0.00980 0.01494 0.00199 0.00112 -0.00371 101 4ZZ -0.00113 -0.00830 -0.01035 -0.00207 0.01127 102 4XY -0.00257 0.00229 0.01499 0.00316 -0.00588 103 4XZ -0.00028 -0.00621 0.00476 0.00055 -0.00753 104 4YZ 0.00470 0.00009 -0.00503 0.00709 0.00302 105 14 H 1S -0.03643 0.04914 0.03221 -0.00353 -0.02161 106 2S -0.52397 0.62773 0.61667 0.03287 0.76539 107 15 H 1S 0.00874 0.07202 -0.00362 0.02879 -0.01977 108 2S -0.16808 1.01166 0.03526 0.21047 0.27169 109 16 H 1S -0.02824 -0.04175 -0.00928 -0.02867 0.01641 110 2S -0.77815 -0.45463 -0.15177 -0.24952 0.44190 31 32 33 34 35 V V V V V Eigenvalues -- 0.15632 0.17527 0.20467 0.20497 0.23899 1 1 C 1S -0.06676 -0.05079 0.00190 -0.05139 0.02440 2 2S 0.08075 0.06332 -0.00357 0.06876 -0.01345 3 2PX 0.03104 0.08432 0.00859 0.02996 0.04308 4 2PY -0.13017 -0.03590 0.02592 -0.04517 0.00968 5 2PZ -0.09330 0.02353 0.01387 -0.05599 0.26551 6 3S 1.20356 0.76386 0.02607 0.73424 -0.56687 7 3PX -0.00195 0.23675 0.02602 -0.04067 0.43541 8 3PY -0.50444 -0.13380 -0.06883 -0.25040 -0.11854 9 3PZ -0.16306 0.20880 -0.02640 -0.30834 1.19790 10 4XX -0.00724 -0.00063 0.00110 -0.00400 0.00409 11 4YY 0.00129 -0.00860 0.00225 -0.00887 0.00176 12 4ZZ -0.00981 -0.00479 -0.00229 -0.00129 -0.00059 13 4XY -0.00087 -0.00562 -0.00300 -0.00274 -0.00343 14 4XZ -0.00282 0.00045 -0.00349 0.00062 0.00436 15 4YZ -0.00301 -0.00116 0.00039 0.00313 -0.01359 16 2 H 1S -0.02375 -0.02115 -0.00963 -0.02968 0.02085 17 2S -0.58797 -0.69767 -0.03171 -0.28813 -0.93106 18 3 H 1S -0.03830 -0.03600 -0.01589 -0.02854 0.00193 19 2S -1.02856 -0.22698 0.00540 -0.76309 1.36100 20 4 C 1S -0.06672 0.05085 0.00286 0.05136 -0.02440 21 2S 0.08066 -0.06339 -0.00484 -0.06869 0.01345 22 2PX 0.03144 -0.08444 0.00793 -0.03034 -0.04290 23 2PY 0.13010 -0.03566 -0.02674 -0.04458 0.00993 24 2PZ -0.09321 -0.02331 0.01513 0.05570 -0.26546 25 3S 1.20320 -0.76509 0.01199 -0.73492 0.56678 26 3PX -0.00026 -0.23709 0.02730 0.03919 -0.43558 27 3PY 0.50427 -0.13331 0.06464 -0.25211 -0.11610 28 3PZ -0.16283 -0.20837 -0.01964 0.30862 -1.19800 29 4XX -0.00724 0.00060 0.00119 0.00397 -0.00410 30 4YY 0.00129 0.00863 0.00240 0.00884 -0.00172 31 4ZZ -0.00981 0.00480 -0.00227 0.00134 0.00056 32 4XY 0.00090 -0.00559 0.00295 -0.00277 -0.00343 33 4XZ -0.00280 -0.00045 -0.00350 -0.00055 -0.00441 34 4YZ 0.00303 -0.00117 -0.00031 0.00314 -0.01358 35 5 H 1S -0.03827 0.03607 -0.01537 0.02885 -0.00196 36 2S -1.02834 0.22861 0.02041 0.76303 -1.36078 37 6 H 1S -0.02372 0.02116 -0.00908 0.02987 -0.02085 38 2S -0.58729 0.69766 -0.02743 0.28882 0.93100 39 7 C 1S 0.05894 -0.01006 0.03261 0.05656 -0.02417 40 2S -0.07269 0.03173 -0.03967 -0.07340 -0.00505 41 2PX -0.02700 -0.00884 0.03192 0.00947 -0.00214 42 2PY 0.01266 0.17671 0.20834 0.11675 0.01123 43 2PZ -0.11551 0.05908 0.12067 0.01961 0.15116 44 3S -0.90729 -0.07722 -0.64807 -0.70595 0.80648 45 3PX -0.23891 -0.14288 0.23667 -0.02514 -0.11780 46 3PY 0.05374 0.47641 0.81415 0.50822 0.39096 47 3PZ -0.31569 0.09265 0.59219 0.23411 0.22375 48 4XX 0.00248 -0.00677 0.00385 0.00142 -0.00333 49 4YY 0.00825 0.00850 -0.00312 0.00528 -0.00052 50 4ZZ 0.00273 -0.00476 0.00499 0.00813 -0.00296 51 4XY 0.00105 0.00179 0.00237 -0.00482 -0.00363 52 4XZ -0.00261 -0.00549 0.00313 0.00174 -0.00173 53 4YZ 0.00198 0.00201 0.00067 -0.00899 0.00023 54 8 H 1S 0.03110 -0.01337 0.00470 0.00782 -0.01796 55 2S 0.76872 -0.40642 -0.68702 0.03640 -0.78079 56 9 H 1S 0.03570 0.04343 0.01546 0.05156 0.01689 57 2S 0.45849 0.71015 1.26989 1.00060 0.15362 58 10 C 1S -0.00325 0.05360 -0.03929 -0.07534 -0.02935 59 2S 0.02242 -0.06668 0.04211 0.13911 0.03942 60 2PX 0.03947 0.10389 -0.07102 -0.00881 -0.04725 61 2PY 0.00788 0.10402 -0.13144 -0.00695 0.03143 62 2PZ -0.02504 0.07008 -0.10173 -0.10690 -0.08215 63 3S -0.09207 -1.00832 1.03591 0.97514 0.28814 64 3PX 0.02911 0.32955 -0.17354 -0.30442 -0.30317 65 3PY 0.02551 0.17112 -0.59443 -0.17107 0.07697 66 3PZ 0.05567 0.30564 -0.32879 -0.57734 -0.61310 67 4XX 0.00037 0.00633 0.00016 0.00190 -0.00680 68 4YY 0.00511 -0.00582 -0.00597 -0.01598 -0.01345 69 4ZZ -0.00274 0.00687 0.00447 0.00329 0.00681 70 4XY 0.00286 -0.00139 0.00706 0.00328 0.00471 71 4XZ 0.00041 0.00480 0.00848 0.00376 -0.00110 72 4YZ 0.00359 -0.00175 0.00416 0.00785 0.00385 73 11 H 1S 0.01177 0.05039 0.01648 -0.01432 -0.00455 74 2S 0.04717 1.06617 -1.03435 -1.11353 -0.64766 75 12 C 1S -0.00328 -0.05359 -0.03797 0.07604 0.02932 76 2S 0.02246 0.06666 0.03963 -0.13981 -0.03949 77 2PX 0.03940 -0.10347 -0.07036 0.01005 0.04723 78 2PY -0.00792 0.10438 0.13159 -0.00938 0.03141 79 2PZ -0.02515 -0.07008 -0.09994 0.10869 0.08213 80 3S -0.09129 1.00800 1.01890 -0.99387 -0.28713 81 3PX 0.02876 -0.32884 -0.16576 0.30665 0.30327 82 3PY -0.02552 0.17223 0.59184 -0.18296 0.07637 83 3PZ 0.05546 -0.30572 -0.31906 0.58319 0.61279 84 4XX 0.00034 -0.00633 0.00006 -0.00188 0.00683 85 4YY 0.00514 0.00582 -0.00564 0.01607 0.01339 86 4ZZ -0.00274 -0.00687 0.00442 -0.00337 -0.00681 87 4XY -0.00283 -0.00132 -0.00703 0.00349 0.00474 88 4XZ 0.00039 -0.00480 0.00840 -0.00388 0.00111 89 4YZ -0.00360 -0.00173 -0.00406 0.00794 0.00383 90 13 C 1S 0.05896 0.00998 0.03156 -0.05717 0.02420 91 2S -0.07271 -0.03163 -0.03833 0.07414 0.00502 92 2PX -0.02710 0.00958 0.03089 -0.00960 0.00233 93 2PY -0.01231 0.17674 -0.20622 0.12054 0.01091 94 2PZ -0.11559 -0.05902 0.12046 -0.02177 -0.15105 95 3S -0.90735 0.07852 -0.63445 0.71802 -0.80724 96 3PX -0.23908 0.14497 0.23362 0.02306 0.11965 97 3PY -0.05205 0.47606 -0.80574 0.52270 0.38946 98 3PZ -0.31598 -0.09261 0.58836 -0.24483 -0.22304 99 4XX 0.00248 0.00678 0.00380 -0.00152 0.00331 100 4YY 0.00825 -0.00852 -0.00321 -0.00520 0.00053 101 4ZZ 0.00273 0.00476 0.00485 -0.00822 0.00297 102 4XY -0.00102 0.00172 -0.00249 -0.00480 -0.00364 103 4XZ -0.00261 0.00550 0.00310 -0.00183 0.00173 104 4YZ -0.00197 0.00199 -0.00084 -0.00897 0.00022 105 14 H 1S 0.03563 -0.04348 0.01452 -0.05184 -0.01688 106 2S 0.45742 -0.71103 1.25130 -1.02355 -0.15199 107 15 H 1S 0.01172 -0.05041 0.01672 0.01404 0.00454 108 2S 0.04630 -1.06594 -1.01500 1.13205 0.64677 109 16 H 1S 0.03111 0.01334 0.00453 -0.00792 0.01795 110 2S 0.76948 0.40580 -0.68817 -0.02422 0.77990 36 37 38 39 40 V V V V V Eigenvalues -- 0.25124 0.29661 0.32935 0.36607 0.43171 1 1 C 1S 0.02815 -0.01046 -0.07264 -0.00717 0.01693 2 2S -0.01940 0.03495 0.02196 -0.00549 -0.01177 3 2PX -0.14533 0.05341 0.00307 0.05855 -0.05522 4 2PY 0.00638 0.02414 0.26735 -0.02777 -0.02236 5 2PZ -0.10955 0.04599 -0.00546 0.06488 0.01774 6 3S -0.61675 0.17848 2.46848 0.29720 -0.56312 7 3PX -0.40436 -0.03242 -0.13600 0.00412 0.03154 8 3PY -0.06081 -0.07970 2.56954 0.01948 -0.43545 9 3PZ -0.73052 0.08800 0.06691 0.32279 -0.10509 10 4XX 0.00118 -0.00859 0.00095 -0.00272 0.00956 11 4YY 0.00448 0.00819 -0.02903 0.00470 -0.00057 12 4ZZ 0.00090 0.00316 0.01550 0.00179 -0.00964 13 4XY 0.00470 0.00814 0.00190 -0.00223 0.00084 14 4XZ 0.00077 0.00026 0.00808 0.00100 0.00617 15 4YZ 0.00493 -0.00401 -0.00010 -0.00398 0.00292 16 2 H 1S 0.02380 -0.00718 0.05160 0.00424 0.01899 17 2S 1.03797 -0.31646 0.56506 -0.45604 0.15738 18 3 H 1S 0.01160 0.00017 0.05715 0.01111 -0.02604 19 2S -0.45858 0.05882 0.55141 0.21635 -0.13004 20 4 C 1S -0.02813 -0.01039 0.07265 0.00716 -0.01693 21 2S 0.01938 0.03491 -0.02201 0.00552 0.01175 22 2PX 0.14529 0.05340 -0.00209 -0.05865 0.05505 23 2PY 0.00565 -0.02412 0.26741 -0.02743 -0.02247 24 2PZ 0.10959 0.04604 0.00561 -0.06500 -0.01786 25 3S 0.61642 0.17645 -2.46878 -0.29714 0.56294 26 3PX 0.40398 -0.03185 0.14599 -0.00394 -0.03314 27 3PY -0.06293 0.08195 2.56886 0.01971 -0.43563 28 3PZ 0.73045 0.08823 -0.06540 -0.32280 0.10481 29 4XX -0.00113 -0.00865 -0.00093 0.00270 -0.00957 30 4YY -0.00451 0.00827 0.02900 -0.00469 0.00056 31 4ZZ -0.00091 0.00315 -0.01551 -0.00179 0.00966 32 4XY 0.00468 -0.00806 0.00205 -0.00227 0.00090 33 4XZ -0.00074 0.00025 -0.00806 -0.00102 -0.00618 34 4YZ 0.00494 0.00402 -0.00005 -0.00399 0.00294 35 5 H 1S -0.01162 0.00011 -0.05713 -0.01104 0.02610 36 2S 0.45851 0.05864 -0.55133 -0.21658 0.12999 37 6 H 1S -0.02377 -0.00725 -0.05162 -0.00429 -0.01906 38 2S -1.03755 -0.31745 -0.56469 0.45609 -0.15732 39 7 C 1S -0.04649 0.06245 -0.00003 0.04259 -0.03995 40 2S 0.05876 -0.04195 0.00362 0.01525 -0.03735 41 2PX -0.05166 0.12780 0.06603 -0.04410 -0.07044 42 2PY 0.02464 -0.08361 0.02962 -0.06872 0.01551 43 2PZ 0.19269 0.10257 -0.02116 -0.10070 -0.13484 44 3S 0.99009 -1.65694 0.14724 -1.35919 2.08567 45 3PX 0.06920 0.93704 -0.03914 0.43315 -1.48393 46 3PY 0.16496 -0.96229 0.01456 -1.46028 0.69378 47 3PZ 0.64367 0.87691 -0.07619 0.27031 -1.66965 48 4XX -0.00668 0.01179 -0.00500 0.00113 -0.02044 49 4YY 0.00914 -0.00831 0.01542 0.01585 0.01429 50 4ZZ -0.01035 0.00837 -0.00785 -0.01047 -0.00238 51 4XY -0.00576 -0.01202 0.00921 -0.02038 -0.00185 52 4XZ -0.01014 0.00800 0.00169 -0.01317 -0.02317 53 4YZ -0.01325 -0.01737 -0.00484 -0.02398 0.01736 54 8 H 1S -0.11558 -0.00152 -0.01511 -0.10461 0.06293 55 2S -1.33546 -0.10112 -0.05790 0.62881 1.13224 56 9 H 1S 0.03013 -0.05867 0.06748 0.05525 0.09988 57 2S -0.05112 -0.37869 0.11016 -0.71337 0.03664 58 10 C 1S -0.02278 -0.05973 -0.00760 -0.09743 0.01133 59 2S 0.02978 0.06251 0.01232 0.04175 -0.00874 60 2PX 0.06742 0.12974 -0.04821 0.09684 -0.14897 61 2PY 0.10498 -0.04241 0.06241 0.16251 0.25882 62 2PZ -0.08100 0.15696 0.02853 0.13527 -0.10398 63 3S 0.64086 1.85438 0.13367 3.53894 -0.58732 64 3PX 0.05715 0.86130 -0.19251 1.12434 -1.53102 65 3PY 0.51583 -0.69586 0.18820 2.06937 2.32243 66 3PZ -0.26493 0.80107 -0.07223 1.18586 -1.30205 67 4XX -0.00070 -0.00905 0.01108 0.00657 0.00691 68 4YY -0.01466 0.00997 -0.01140 -0.01081 -0.02269 69 4ZZ 0.01498 -0.00845 -0.00073 0.00365 0.00747 70 4XY 0.00040 0.01548 0.00416 -0.00758 0.00486 71 4XZ 0.00845 -0.00974 -0.00110 0.01378 0.00284 72 4YZ 0.00058 0.01913 0.00058 -0.00973 0.00527 73 11 H 1S 0.05123 0.04842 -0.01294 0.00830 0.05647 74 2S -0.00715 0.32437 -0.07694 1.07378 -0.27844 75 12 C 1S 0.02281 -0.05973 0.00767 0.09742 -0.01132 76 2S -0.02983 0.06250 -0.01244 -0.04170 0.00884 77 2PX -0.06707 0.12991 0.04834 -0.09612 0.14999 78 2PY 0.10527 0.04203 0.06229 0.16289 0.25814 79 2PZ 0.08087 0.15707 -0.02860 -0.13530 0.10397 80 3S -0.64159 1.85404 -0.13576 -3.53859 0.58671 81 3PX -0.05553 0.86422 0.19228 -1.11567 1.54009 82 3PY 0.51584 0.69296 0.18652 2.07380 2.31642 83 3PZ 0.26452 0.80164 0.07134 -1.18622 1.30168 84 4XX 0.00072 -0.00917 -0.01104 -0.00662 -0.00687 85 4YY 0.01465 0.01009 0.01134 0.01086 0.02268 86 4ZZ -0.01498 -0.00845 0.00074 -0.00364 -0.00748 87 4XY 0.00047 -0.01538 0.00427 -0.00750 0.00499 88 4XZ -0.00844 -0.00981 0.00111 -0.01381 -0.00281 89 4YZ 0.00062 -0.01909 0.00059 -0.00968 0.00527 90 13 C 1S 0.04644 0.06247 -0.00003 -0.04258 0.03994 91 2S -0.05874 -0.04195 -0.00356 -0.01523 0.03734 92 2PX 0.05185 0.12817 -0.06605 0.04377 0.07035 93 2PY 0.02437 0.08317 0.02990 -0.06891 0.01538 94 2PZ -0.19278 0.10249 0.02092 0.10074 0.13496 95 3S -0.98921 -1.65772 -0.14535 1.35893 -2.08528 96 3PX -0.06860 0.94091 0.03818 -0.43876 1.48618 97 3PY 0.16474 0.95886 0.01344 -1.45838 0.68771 98 3PZ -0.64424 0.87680 0.07509 -0.27000 1.66955 99 4XX 0.00662 0.01188 0.00506 -0.00127 0.02040 100 4YY -0.00910 -0.00841 -0.01546 -0.01571 -0.01425 101 4ZZ 0.01035 0.00838 0.00783 0.01048 0.00236 102 4XY -0.00583 0.01193 0.00911 -0.02044 -0.00203 103 4XZ 0.01008 0.00808 -0.00171 0.01308 0.02326 104 4YZ -0.01329 0.01733 -0.00484 -0.02403 0.01726 105 14 H 1S -0.03011 -0.05875 -0.06735 -0.05523 -0.09981 106 2S 0.05115 -0.37885 -0.11021 0.71332 -0.03652 107 15 H 1S -0.05124 0.04839 0.01289 -0.00828 -0.05644 108 2S 0.00692 0.32464 0.07666 -1.07377 0.27836 109 16 H 1S 0.11558 -0.00146 0.01512 0.10458 -0.06293 110 2S 1.33557 -0.10043 0.05824 -0.62890 -1.13208 41 42 43 44 45 V V V V V Eigenvalues -- 0.47492 0.50741 0.51825 0.56251 0.56580 1 1 C 1S 0.00717 -0.00734 -0.00923 -0.00645 0.00654 2 2S 0.19127 -0.01946 -0.09384 -0.00033 -0.22089 3 2PX 0.06139 -0.11788 0.30592 -0.13140 0.30505 4 2PY 0.39093 -0.26657 -0.10448 -0.09667 -0.04903 5 2PZ 0.00080 0.00262 0.16668 0.16579 -0.06063 6 3S 0.12456 -0.25534 0.16432 0.02586 0.53540 7 3PX -0.11274 0.20285 -0.44325 0.20221 -0.85077 8 3PY -0.64911 0.48872 0.15010 0.07161 -0.04278 9 3PZ 0.02755 0.04853 -0.27749 -0.31296 0.06397 10 4XX -0.02671 -0.01156 0.01536 0.03399 -0.00895 11 4YY 0.06837 -0.03011 -0.02471 -0.00483 0.00142 12 4ZZ -0.00832 0.03309 -0.00462 -0.02383 -0.02443 13 4XY 0.01296 -0.00366 0.00241 -0.01849 -0.00802 14 4XZ -0.00293 -0.01261 0.01791 0.00817 0.00285 15 4YZ -0.00100 0.01964 -0.04813 -0.03778 -0.00111 16 2 H 1S -0.03549 -0.07837 0.22109 0.07509 0.07665 17 2S -0.08835 -0.03546 -0.00736 -0.07904 0.11115 18 3 H 1S -0.00856 0.10808 -0.18171 -0.25088 0.01065 19 2S -0.04568 0.09268 0.00260 -0.08738 -0.09182 20 4 C 1S 0.00718 -0.00737 -0.00923 -0.00644 -0.00652 21 2S 0.19122 -0.01942 -0.09402 -0.00014 0.22056 22 2PX 0.05987 -0.11671 0.30650 -0.13123 -0.30619 23 2PY -0.39115 0.26694 0.10309 0.09710 -0.04850 24 2PZ 0.00064 0.00270 0.16685 0.16588 0.06154 25 3S 0.12456 -0.25450 0.16509 0.02503 -0.53420 26 3PX -0.11018 0.20054 -0.44414 0.20285 0.85193 27 3PY 0.64935 -0.49027 -0.14848 -0.07209 -0.04438 28 3PZ 0.02784 0.04838 -0.27770 -0.31313 -0.06543 29 4XX -0.02679 -0.01155 0.01535 0.03411 0.00895 30 4YY 0.06846 -0.03013 -0.02476 -0.00499 -0.00133 31 4ZZ -0.00833 0.03308 -0.00458 -0.02378 0.02427 32 4XY -0.01253 0.00359 -0.00260 0.01831 -0.00788 33 4XZ -0.00293 -0.01269 0.01810 0.00837 -0.00296 34 4YZ 0.00107 -0.01964 0.04805 0.03776 -0.00108 35 5 H 1S -0.00854 0.10812 -0.18169 -0.25094 -0.01150 36 2S -0.04556 0.09269 0.00281 -0.08736 0.09133 37 6 H 1S -0.03549 -0.07834 0.22112 0.07509 -0.07667 38 2S -0.08830 -0.03539 -0.00733 -0.07912 -0.11165 39 7 C 1S -0.00503 0.01772 0.01313 0.00032 -0.00236 40 2S 0.17098 0.05934 -0.05592 0.04492 -0.07573 41 2PX -0.18872 -0.31073 0.19535 -0.21823 0.45778 42 2PY 0.22674 -0.01423 0.11662 0.05168 0.12830 43 2PZ -0.13560 -0.12932 -0.18085 0.16645 -0.10699 44 3S -0.01627 0.08482 -0.11531 -0.13282 -0.28753 45 3PX 0.08857 0.62534 -0.19951 0.23554 -0.66678 46 3PY -0.34610 -0.06930 -0.45326 -0.02381 -0.53016 47 3PZ 0.09953 0.36777 0.41220 -0.34766 0.39696 48 4XX 0.01954 0.00933 0.00514 0.01598 -0.00581 49 4YY -0.03731 0.03094 -0.00342 -0.02964 -0.01588 50 4ZZ 0.03213 -0.02105 0.00635 0.01888 0.00444 51 4XY -0.02631 -0.02028 -0.00126 0.00560 0.01654 52 4XZ 0.01046 0.02595 -0.01820 0.00749 -0.03669 53 4YZ -0.00562 -0.03224 -0.02540 0.02535 -0.02271 54 8 H 1S 0.03885 -0.10241 -0.09331 0.20083 -0.13187 55 2S 0.07336 -0.11634 0.04594 0.15632 -0.03574 56 9 H 1S -0.15890 0.16295 -0.03541 -0.07185 -0.17159 57 2S -0.01248 -0.05507 -0.14214 0.09708 -0.18108 58 10 C 1S 0.00761 -0.00613 -0.01028 0.00039 -0.02311 59 2S 0.10552 0.15216 -0.36125 0.09996 -0.12611 60 2PX 0.11981 0.10532 -0.03688 -0.34084 0.06618 61 2PY -0.07165 -0.28327 -0.22841 0.09516 0.24820 62 2PZ 0.06747 0.18302 0.09429 0.35037 -0.16840 63 3S -0.24297 0.03746 0.55886 -0.07409 0.48236 64 3PX -0.15531 -0.09518 0.08722 0.23298 0.19829 65 3PY 0.34552 0.35536 0.31233 -0.12788 -0.18217 66 3PZ -0.12792 -0.13792 -0.07629 -0.27099 0.25151 67 4XX 0.00797 0.01445 0.02225 -0.01493 0.03033 68 4YY -0.00211 -0.01593 -0.07849 0.03093 -0.05911 69 4ZZ 0.01259 0.02690 -0.02527 0.00434 -0.01935 70 4XY -0.04235 -0.00342 -0.01209 -0.04013 0.00257 71 4XZ 0.01534 0.03366 -0.03134 -0.00629 -0.02632 72 4YZ -0.03810 -0.00847 -0.00938 -0.00460 0.01103 73 11 H 1S -0.11136 0.06878 -0.14703 -0.10448 -0.12781 74 2S 0.15753 -0.01109 -0.00424 0.06140 0.02232 75 12 C 1S 0.00762 -0.00616 -0.01032 0.00039 0.02307 76 2S 0.10561 0.15210 -0.36141 0.09995 0.12554 77 2PX 0.12022 0.10646 -0.03611 -0.34151 -0.06486 78 2PY 0.07136 0.28265 0.22842 -0.09361 0.24942 79 2PZ 0.06745 0.18294 0.09438 0.35052 0.16796 80 3S -0.24331 0.03824 0.55949 -0.07412 -0.48206 81 3PX -0.15643 -0.09657 0.08700 0.23378 -0.19905 82 3PY -0.34430 -0.35559 -0.31141 0.12691 -0.18253 83 3PZ -0.12769 -0.13770 -0.07587 -0.27112 -0.25114 84 4XX 0.00825 0.01450 0.02234 -0.01468 -0.03035 85 4YY -0.00236 -0.01599 -0.07863 0.03067 0.05891 86 4ZZ 0.01259 0.02690 -0.02530 0.00434 0.01941 87 4XY 0.04231 0.00329 0.01160 0.04034 0.00286 88 4XZ 0.01550 0.03368 -0.03134 -0.00628 0.02634 89 4YZ 0.03804 0.00834 0.00951 0.00463 0.01081 90 13 C 1S -0.00504 0.01774 0.01314 0.00032 0.00241 91 2S 0.17115 0.05911 -0.05587 0.04488 0.07484 92 2PX -0.18966 -0.31052 0.19536 -0.21873 -0.45711 93 2PY -0.22593 0.01536 -0.11746 -0.05066 0.13102 94 2PZ -0.13561 -0.12948 -0.18055 0.16653 0.10645 95 3S -0.01671 0.08485 -0.11651 -0.13266 0.28913 96 3PX 0.09038 0.62523 -0.19782 0.23630 0.66510 97 3PY 0.34550 0.06749 0.45449 0.02230 -0.53374 98 3PZ 0.09989 0.36766 0.41300 -0.34795 -0.39602 99 4XX 0.01971 0.00945 0.00517 0.01594 0.00588 100 4YY -0.03747 0.03079 -0.00342 -0.02963 0.01584 101 4ZZ 0.03214 -0.02106 0.00634 0.01890 -0.00453 102 4XY 0.02607 0.02035 0.00122 -0.00580 0.01669 103 4XZ 0.01051 0.02606 -0.01812 0.00740 0.03649 104 4YZ 0.00559 0.03215 0.02548 -0.02541 -0.02278 105 14 H 1S -0.15883 0.16288 -0.03553 -0.07172 0.17211 106 2S -0.01243 -0.05526 -0.14214 0.09735 0.18061 107 15 H 1S -0.11130 0.06869 -0.14724 -0.10446 0.12837 108 2S 0.15759 -0.01093 -0.00424 0.06140 -0.02257 109 16 H 1S 0.03890 -0.10244 -0.09340 0.20102 0.13126 110 2S 0.07287 -0.11574 0.04522 0.15627 0.03579 46 47 48 49 50 V V V V V Eigenvalues -- 0.57790 0.61186 0.63289 0.64117 0.65185 1 1 C 1S -0.00324 -0.02433 0.00387 -0.00161 0.04652 2 2S 0.10577 -0.23616 0.08421 -0.13756 -0.06401 3 2PX 0.32647 -0.28472 0.01995 -0.01838 0.35970 4 2PY -0.21390 -0.21724 -0.07183 0.04594 -0.36502 5 2PZ -0.31299 0.08901 -0.06529 -0.03840 -0.21326 6 3S -0.48327 0.30486 -0.28375 0.36931 0.04586 7 3PX -0.39577 0.28120 0.00218 0.00148 -0.84637 8 3PY 0.57129 0.28769 -0.05879 -0.17536 0.66683 9 3PZ 0.46625 -0.06878 -0.07572 0.12713 0.57559 10 4XX -0.01806 0.01203 0.00750 0.01418 -0.05783 11 4YY -0.01823 -0.04798 0.01422 -0.01144 0.07631 12 4ZZ 0.05738 -0.01804 -0.00732 -0.00912 0.02090 13 4XY 0.04515 0.03089 -0.00379 0.01412 -0.01125 14 4XZ 0.03474 -0.04166 0.02605 -0.02249 0.04596 15 4YZ 0.01383 0.00967 -0.00018 0.00895 0.00684 16 2 H 1S 0.03346 -0.23104 0.05909 -0.09881 0.25799 17 2S 0.14679 0.01320 0.06511 -0.09679 0.08463 18 3 H 1S 0.28022 -0.08809 -0.06338 0.01781 0.26933 19 2S 0.15490 -0.03753 -0.14589 -0.00776 0.23140 20 4 C 1S -0.00326 -0.02432 -0.00387 -0.00163 -0.04650 21 2S 0.10653 -0.23612 -0.08447 -0.13744 0.06428 22 2PX 0.32625 -0.28430 -0.02018 -0.01873 -0.36123 23 2PY 0.21261 0.21832 -0.07189 -0.04588 -0.36399 24 2PZ -0.31229 0.08931 0.06511 -0.03833 0.21304 25 3S -0.48514 0.30466 0.28453 0.36925 -0.04611 26 3PX -0.39506 0.28117 -0.00259 0.00239 0.84921 27 3PY -0.57003 -0.28866 -0.05849 0.17552 0.66429 28 3PZ 0.46509 -0.06960 0.07585 0.12652 -0.57524 29 4XX -0.01832 0.01191 -0.00745 0.01417 0.05780 30 4YY -0.01793 -0.04774 -0.01422 -0.01134 -0.07618 31 4ZZ 0.05745 -0.01810 0.00727 -0.00918 -0.02096 32 4XY -0.04519 -0.03114 -0.00383 -0.01422 -0.01180 33 4XZ 0.03461 -0.04174 -0.02612 -0.02253 -0.04587 34 4YZ -0.01402 -0.00952 -0.00008 -0.00886 0.00695 35 5 H 1S 0.28006 -0.08832 0.06330 0.01750 -0.26924 36 2S 0.15517 -0.03768 0.14584 -0.00809 -0.23162 37 6 H 1S 0.03311 -0.23114 -0.05918 -0.09889 -0.25795 38 2S 0.14634 0.01318 -0.06528 -0.09657 -0.08452 39 7 C 1S -0.00530 -0.01725 0.02957 -0.03021 0.00848 40 2S 0.17599 -0.13936 -0.14790 0.05681 0.26479 41 2PX 0.00379 0.04328 0.07736 0.08165 -0.10110 42 2PY 0.23907 0.21647 -0.22659 0.15512 0.11800 43 2PZ 0.06420 -0.11821 0.47350 -0.40172 0.02261 44 3S -0.31126 0.27613 -0.56323 -0.00947 -0.29260 45 3PX -0.02912 0.19306 0.04133 -0.20786 -0.14593 46 3PY -0.36974 -0.40420 0.03378 -0.25455 -0.17654 47 3PZ -0.08048 0.27688 -0.65305 0.77068 -0.12739 48 4XX 0.01156 0.02358 -0.01742 0.01763 -0.00758 49 4YY -0.00728 -0.07483 0.00447 -0.00123 0.03553 50 4ZZ 0.01573 0.01181 0.01226 -0.04698 0.00990 51 4XY 0.02899 0.03793 -0.02775 0.02133 -0.01869 52 4XZ 0.02273 -0.01540 0.01548 -0.05596 0.03152 53 4YZ 0.00244 -0.02460 0.02220 -0.00428 0.02854 54 8 H 1S 0.09215 -0.04493 0.20607 -0.25533 0.09693 55 2S -0.02115 -0.15288 0.27493 -0.11782 0.02932 56 9 H 1S -0.08934 -0.29005 0.07011 -0.08514 0.10107 57 2S 0.00996 -0.01743 -0.07171 -0.09961 -0.02630 58 10 C 1S 0.00816 -0.00112 -0.08229 0.03072 0.02915 59 2S 0.07031 -0.12354 0.16049 0.14655 0.03441 60 2PX -0.06067 0.18928 -0.07559 -0.42401 -0.12325 61 2PY 0.15070 0.13984 0.30122 0.16748 -0.14627 62 2PZ 0.10960 -0.14752 0.18179 0.06163 0.14713 63 3S 0.09926 0.47565 0.05819 -0.09251 -0.06911 64 3PX 0.00993 -0.12777 0.50177 0.63250 -0.04948 65 3PY -0.20038 -0.25755 -0.33494 -0.11012 0.29706 66 3PZ -0.07446 0.13514 0.26583 -0.05197 -0.35683 67 4XX 0.01921 0.00215 -0.00884 0.00603 0.00122 68 4YY 0.02573 0.00620 -0.06801 0.03366 0.03114 69 4ZZ -0.01792 -0.03403 0.01848 0.03676 0.00822 70 4XY -0.02097 -0.02727 0.01121 -0.03047 0.00251 71 4XZ 0.00266 -0.02356 -0.06623 0.06799 0.03012 72 4YZ -0.02620 -0.05497 0.00483 0.00360 0.00106 73 11 H 1S -0.13865 -0.25272 -0.25891 0.25556 0.09983 74 2S 0.03588 0.09398 0.30551 0.08509 -0.12974 75 12 C 1S 0.00825 -0.00110 0.08231 0.03055 -0.02919 76 2S 0.07079 -0.12360 -0.16053 0.14683 -0.03443 77 2PX -0.06148 0.18873 0.07585 -0.42479 0.12286 78 2PY -0.14960 -0.14044 0.30090 -0.16632 -0.14646 79 2PZ 0.11022 -0.14743 -0.18139 0.06182 -0.14689 80 3S 0.09760 0.47603 -0.05804 -0.09208 0.06854 81 3PX 0.00973 -0.12643 -0.50166 0.63416 0.05029 82 3PY 0.19948 0.25799 -0.33311 0.10819 0.29638 83 3PZ -0.07545 0.13509 -0.26623 -0.05109 0.35647 84 4XX 0.01927 0.00234 0.00888 0.00620 -0.00122 85 4YY 0.02580 0.00606 0.06792 0.03331 -0.03120 86 4ZZ -0.01785 -0.03406 -0.01838 0.03681 -0.00822 87 4XY 0.02102 0.02729 0.01153 0.03059 0.00231 88 4XZ 0.00286 -0.02332 0.06631 0.06783 -0.03018 89 4YZ 0.02622 0.05506 0.00452 -0.00388 0.00114 90 13 C 1S -0.00529 -0.01725 -0.02960 -0.03016 -0.00842 91 2S 0.17614 -0.13945 0.14790 0.05648 -0.26480 92 2PX 0.00115 0.04250 -0.07795 0.08135 0.10174 93 2PY -0.23868 -0.21673 -0.22644 -0.15505 0.11785 94 2PZ 0.06449 -0.11840 -0.47407 -0.40087 -0.02228 95 3S -0.31007 0.27631 0.56301 -0.01070 0.29273 96 3PX -0.02521 0.19491 -0.04201 -0.20701 0.14475 97 3PY 0.36824 0.40360 0.03447 0.25556 -0.17756 98 3PZ -0.08206 0.27729 0.65442 0.76977 0.12657 99 4XX 0.01133 0.02336 0.01729 0.01751 0.00750 100 4YY -0.00703 -0.07458 -0.00425 -0.00109 -0.03536 101 4ZZ 0.01574 0.01180 -0.01237 -0.04698 -0.00988 102 4XY -0.02901 -0.03841 -0.02787 -0.02139 -0.01885 103 4XZ 0.02284 -0.01532 -0.01547 -0.05591 -0.03137 104 4YZ -0.00261 0.02470 0.02227 0.00448 0.02867 105 14 H 1S -0.08876 -0.29009 -0.07017 -0.08514 -0.10084 106 2S 0.01048 -0.01736 0.07147 -0.09975 0.02638 107 15 H 1S -0.13821 -0.25264 0.25923 0.25502 -0.09987 108 2S 0.03576 0.09405 -0.30538 0.08580 0.12959 109 16 H 1S 0.09265 -0.04499 -0.20657 -0.25506 -0.09666 110 2S -0.02065 -0.15292 -0.27500 -0.11738 -0.02896 51 52 53 54 55 V V V V V Eigenvalues -- 0.68952 0.69688 0.75889 0.76318 0.82450 1 1 C 1S -0.02157 -0.00981 -0.00072 -0.02272 -0.00418 2 2S 0.04691 -0.15800 -0.07787 0.30145 0.03748 3 2PX 0.10463 -0.00394 0.34111 0.40651 -0.05274 4 2PY 0.19313 0.08898 -0.03183 0.35219 -0.03316 5 2PZ -0.02877 -0.21903 -0.08236 -0.15247 0.19665 6 3S -0.10196 0.59638 -0.07643 -0.92610 -0.02280 7 3PX -0.17597 0.14124 -0.19514 -0.53090 -0.01317 8 3PY -0.53851 -0.42787 0.02005 -0.51950 0.10568 9 3PZ -0.13843 0.39960 -0.02153 0.28407 -0.20678 10 4XX 0.05385 0.03014 0.02138 0.02521 0.01441 11 4YY -0.04108 0.00403 -0.00046 -0.05106 0.00214 12 4ZZ -0.01496 -0.05855 -0.02545 0.03819 -0.00914 13 4XY 0.00429 0.02884 0.03386 0.00507 0.04540 14 4XZ -0.00464 -0.02402 -0.04439 -0.00365 0.03453 15 4YZ -0.00733 0.06780 -0.02878 0.00185 0.03165 16 2 H 1S -0.05865 -0.39209 -0.16455 -0.10381 -0.08164 17 2S -0.02217 -0.08227 0.07489 0.02444 0.19960 18 3 H 1S -0.17814 0.03010 -0.21954 -0.04621 0.08815 19 2S -0.20902 -0.16012 0.11049 0.09037 -0.24186 20 4 C 1S 0.02148 -0.00995 -0.00021 0.02276 -0.00417 21 2S -0.04836 -0.15782 -0.08446 -0.29938 0.03752 22 2PX -0.10385 -0.00359 0.33152 -0.41296 -0.05235 23 2PY 0.19291 -0.09010 0.03851 0.35286 0.03360 24 2PZ 0.02709 -0.21925 -0.07866 0.15458 0.19721 25 3S 0.10681 0.59613 -0.05643 0.92719 -0.02250 26 3PX 0.17499 0.14110 -0.18244 0.53319 -0.01383 27 3PY -0.53609 0.43087 -0.03024 -0.52107 -0.10678 28 3PZ 0.14117 0.39925 -0.02821 -0.28395 -0.20853 29 4XX -0.05358 0.03034 0.02059 -0.02569 0.01414 30 4YY 0.04104 0.00402 0.00088 0.05102 0.00255 31 4ZZ 0.01448 -0.05875 -0.02630 -0.03750 -0.00921 32 4XY 0.00447 -0.02897 -0.03379 0.00621 -0.04548 33 4XZ 0.00436 -0.02429 -0.04418 0.00474 0.03436 34 4YZ -0.00784 -0.06761 0.02900 0.00130 -0.03177 35 5 H 1S 0.17830 0.02891 -0.21856 0.05142 0.08803 36 2S 0.20752 -0.16152 0.10839 -0.09283 -0.24226 37 6 H 1S 0.05551 -0.39233 -0.16218 0.10805 -0.08187 38 2S 0.02158 -0.08244 0.07406 -0.02622 0.20079 39 7 C 1S -0.02195 0.01430 -0.01603 -0.01369 -0.00686 40 2S 0.03063 -0.20147 0.00267 0.15233 0.09651 41 2PX 0.01303 0.16596 -0.52968 -0.42930 0.06095 42 2PY 0.09368 -0.12664 -0.07394 0.01527 0.57086 43 2PZ -0.04802 0.23187 0.12360 0.15445 0.41916 44 3S -0.37286 0.27265 -0.50578 -0.48975 -0.14636 45 3PX -0.20693 -0.49252 0.87425 0.51344 -0.20202 46 3PY -0.46512 -0.00342 -0.11155 -0.26345 -1.48534 47 3PZ 0.42604 -0.26069 0.12447 -0.36287 -1.10395 48 4XX 0.03579 0.04425 0.01502 0.01596 -0.01402 49 4YY -0.04446 -0.00990 0.01072 -0.02415 0.03485 50 4ZZ -0.00477 -0.02352 -0.04138 0.00966 -0.01778 51 4XY 0.00867 -0.02068 0.02805 0.00643 -0.03431 52 4XZ -0.04502 -0.00034 -0.05898 -0.02290 -0.05127 53 4YZ 0.01400 -0.01679 0.00842 0.01996 -0.01691 54 8 H 1S -0.12678 -0.11430 -0.23764 -0.04665 -0.22201 55 2S -0.02022 0.15459 0.01893 0.23353 1.16569 56 9 H 1S -0.20718 -0.05783 -0.10452 -0.17685 0.21942 57 2S -0.04864 -0.04995 -0.06206 -0.03659 -1.09685 58 10 C 1S 0.00712 -0.03521 0.01794 0.00768 -0.00460 59 2S -0.16259 -0.23488 -0.36519 -0.13481 0.03814 60 2PX -0.60229 -0.15758 -0.06112 0.06404 -0.09688 61 2PY -0.06613 -0.27429 0.15179 0.15864 -0.14433 62 2PZ 0.28094 0.25261 -0.23125 -0.28933 -0.20108 63 3S 0.87448 -0.04923 1.01274 0.52984 -0.55518 64 3PX 1.36771 0.17631 0.11852 -0.30190 0.36662 65 3PY 0.42378 0.43914 -0.41677 0.05096 0.80255 66 3PZ -0.29607 -0.36157 0.45995 0.61273 0.67698 67 4XX -0.02031 -0.03894 0.00196 -0.00041 0.01813 68 4YY 0.01746 -0.06055 -0.02240 -0.01505 -0.05327 69 4ZZ 0.01021 0.01898 -0.00138 0.00889 0.04152 70 4XY -0.00027 0.01635 0.00141 -0.01481 0.00171 71 4XZ 0.01121 -0.06743 0.02081 0.01650 0.02864 72 4YZ -0.01071 0.01463 -0.04015 -0.02001 0.01175 73 11 H 1S 0.03217 -0.19311 0.06116 -0.03726 0.13775 74 2S 0.23081 0.02321 -0.05120 0.06307 0.53434 75 12 C 1S -0.00741 -0.03520 0.01775 -0.00806 -0.00457 76 2S 0.16035 -0.23590 -0.36205 0.14365 0.03784 77 2PX 0.60057 -0.16173 -0.06341 -0.06182 -0.09628 78 2PY -0.06633 0.27543 -0.14810 0.16239 0.14470 79 2PZ -0.27873 0.25517 -0.22444 0.29444 -0.20137 80 3S -0.87416 -0.04264 1.00034 -0.55444 -0.55393 81 3PX -1.36426 0.18667 0.12770 0.29897 0.36328 82 3PY 0.42582 -0.44355 0.41818 0.03947 -0.80399 83 3PZ 0.29303 -0.36440 0.44557 -0.62302 0.67828 84 4XX 0.02001 -0.03921 0.00196 0.00030 0.01811 85 4YY -0.01799 -0.06032 -0.02205 0.01570 -0.05327 86 4ZZ -0.01007 0.01908 -0.00160 -0.00882 0.04155 87 4XY -0.00058 -0.01647 -0.00184 -0.01473 -0.00204 88 4XZ -0.01181 -0.06744 0.02058 -0.01698 0.02863 89 4YZ -0.01077 -0.01428 0.03961 -0.02093 -0.01185 90 13 C 1S 0.02205 0.01414 -0.01573 0.01407 -0.00688 91 2S -0.03257 -0.20123 -0.00070 -0.15238 0.09657 92 2PX -0.01141 0.16696 -0.51927 0.44143 0.05827 93 2PY 0.09472 0.12534 0.07652 0.01158 -0.57158 94 2PZ 0.04994 0.23162 0.11952 -0.15715 0.41964 95 3S 0.37539 0.26923 -0.49503 0.50209 -0.14668 96 3PX 0.20156 -0.49508 0.86268 -0.53488 -0.19472 97 3PY -0.46552 0.00916 0.10155 -0.26345 1.48745 98 3PZ -0.42793 -0.25755 0.13372 0.35919 -1.10479 99 4XX -0.03538 0.04468 0.01447 -0.01631 -0.01375 100 4YY 0.04429 -0.01040 0.01145 0.02389 0.03464 101 4ZZ 0.00455 -0.02355 -0.04159 -0.00869 -0.01784 102 4XY 0.00918 0.02038 -0.02793 0.00728 0.03451 103 4XZ 0.04503 -0.00059 -0.05844 0.02431 -0.05128 104 4YZ 0.01396 0.01667 -0.00777 0.02004 0.01712 105 14 H 1S 0.20657 -0.05951 -0.10051 0.17949 0.21945 106 2S 0.04798 -0.05032 -0.06077 0.03760 -1.09776 107 15 H 1S -0.03385 -0.19301 0.06191 0.03632 0.13778 108 2S -0.23056 0.02540 -0.05262 -0.06191 0.53447 109 16 H 1S 0.12568 -0.11522 -0.23642 0.05229 -0.22229 110 2S 0.02146 0.15468 0.01329 -0.23359 1.16624 56 57 58 59 60 V V V V V Eigenvalues -- 0.85018 0.86557 0.86618 0.87179 0.88495 1 1 C 1S -0.01011 -0.00881 -0.00138 -0.00784 0.00566 2 2S 0.11430 0.13209 -0.01639 0.02615 0.02280 3 2PX 0.04032 0.25928 -0.23553 -0.22562 0.04275 4 2PY 0.41120 0.27800 -0.01021 0.17180 -0.14356 5 2PZ -0.19742 0.36369 -0.57202 -0.68029 0.05754 6 3S -0.83238 -0.78554 0.04004 -0.32317 -0.05893 7 3PX -0.31083 -0.82615 0.39051 0.65372 -0.13916 8 3PY -1.20800 -0.89611 0.01852 -0.58408 0.26658 9 3PZ 0.59375 -1.19314 0.98274 2.03193 -0.22635 10 4XX 0.01187 0.00221 0.01187 -0.00034 -0.01849 11 4YY -0.07197 -0.04694 0.00077 -0.02966 0.01814 12 4ZZ 0.03019 0.02667 -0.01175 0.01074 0.00970 13 4XY -0.00858 -0.00292 -0.05227 -0.00877 -0.00142 14 4XZ 0.04007 0.01519 0.00721 -0.00262 -0.00820 15 4YZ -0.00230 0.00757 -0.15058 -0.01188 0.00111 16 2 H 1S 0.19460 -0.06296 0.35334 0.16565 -0.03010 17 2S -0.45106 0.65866 -1.04304 -1.27471 0.27429 18 3 H 1S 0.02342 0.12722 -0.39012 -0.17013 0.05152 19 2S 0.01968 -0.91482 1.05686 1.05826 -0.01401 20 4 C 1S 0.01013 0.00878 -0.00160 0.00785 -0.00564 21 2S -0.11417 -0.13234 -0.01319 -0.02603 -0.02282 22 2PX -0.03841 -0.26379 -0.22889 0.22609 -0.04333 23 2PY 0.41110 0.27945 0.00514 0.17055 -0.14345 24 2PZ 0.19827 -0.37762 -0.56283 0.68009 -0.05814 25 3S 0.83193 0.78591 0.02149 0.32275 0.05879 26 3PX 0.30594 0.83175 0.36995 -0.65532 0.14055 27 3PY -1.20872 -0.90047 0.00022 -0.58035 0.26597 28 3PZ -0.59569 1.21661 0.95272 -2.03192 0.22744 29 4XX -0.01192 -0.00190 0.01226 0.00031 0.01851 30 4YY 0.07206 0.04695 -0.00080 0.02976 -0.01813 31 4ZZ -0.03022 -0.02695 -0.01099 -0.01077 -0.00974 32 4XY -0.00821 -0.00142 0.05224 -0.00858 -0.00153 33 4XZ -0.04011 -0.01497 0.00814 0.00256 0.00822 34 4YZ -0.00224 0.01142 0.15032 -0.01178 0.00116 35 5 H 1S -0.02299 -0.13683 -0.38704 0.16980 -0.05178 36 2S -0.02089 0.94067 1.03418 -1.05750 0.01490 37 6 H 1S -0.19497 0.07174 0.35137 -0.16556 0.03032 38 2S 0.45229 -0.68409 -1.02601 1.27434 -0.27514 39 7 C 1S 0.02108 0.02147 0.00174 0.00842 -0.01418 40 2S -0.01411 -0.10731 -0.02188 -0.06781 0.26349 41 2PX 0.28011 0.10995 0.03144 0.02888 -0.10373 42 2PY -0.27425 -0.10979 0.12086 -0.04224 -0.57967 43 2PZ 0.02396 0.05201 0.07259 -0.10041 -0.42045 44 3S 0.12686 1.10657 -0.03237 0.51859 -0.31586 45 3PX -0.98750 -0.58290 0.01704 -0.26484 0.28816 46 3PY 0.35611 0.72962 -0.46596 0.38087 1.55224 47 3PZ -0.42769 -0.12473 -0.07198 0.23138 1.09180 48 4XX 0.01778 -0.01659 0.01302 0.01194 0.02626 49 4YY -0.05613 0.03646 0.00375 0.03976 -0.07151 50 4ZZ 0.05541 0.00249 -0.02443 -0.04739 0.06880 51 4XY -0.02280 -0.05497 -0.00611 -0.01501 0.02380 52 4XZ 0.03921 0.00987 -0.00298 0.01381 0.02190 53 4YZ 0.00314 -0.03191 -0.00320 -0.01175 0.00068 54 8 H 1S 0.18919 0.02984 -0.14146 -0.03690 0.23352 55 2S 0.09951 -0.02656 0.17755 -0.18993 -1.20323 56 9 H 1S -0.02450 0.06135 0.05448 0.02280 -0.41011 57 2S 0.41611 0.16130 -0.33877 0.02729 1.45468 58 10 C 1S -0.02153 0.02241 -0.01452 0.00601 -0.00700 59 2S 0.09273 -0.16076 0.19246 0.04392 0.09955 60 2PX 0.05410 0.36328 -0.06741 0.17865 -0.02902 61 2PY -0.54578 0.04976 -0.14653 0.27259 0.27145 62 2PZ -0.07017 0.51656 -0.16703 0.27569 0.07615 63 3S 0.65419 -0.60753 -0.32199 -0.82521 -0.77471 64 3PX 0.03975 -1.45092 0.30744 -0.56744 -0.16911 65 3PY 2.33942 -0.44552 0.32942 -1.01131 -1.22158 66 3PZ 0.21510 -1.84268 0.38087 -1.10167 -0.59274 67 4XX -0.02757 -0.01576 -0.01526 -0.01147 0.01839 68 4YY 0.08274 -0.02582 0.00324 -0.04273 -0.01717 69 4ZZ -0.03912 -0.00947 0.03017 0.02809 -0.01307 70 4XY -0.00144 0.02648 -0.02484 0.01330 -0.04030 71 4XZ -0.05963 0.00400 -0.00689 0.02883 -0.02049 72 4YZ 0.00453 0.02806 -0.02192 0.01254 -0.03112 73 11 H 1S -0.14001 0.32450 -0.15032 0.22524 -0.06647 74 2S 0.91548 -1.48842 0.54803 -1.00389 -0.35478 75 12 C 1S 0.02155 -0.02276 -0.01396 -0.00601 0.00699 76 2S -0.09290 0.16533 0.18860 -0.04409 -0.09950 77 2PX -0.05624 -0.36432 -0.05793 -0.17731 0.02985 78 2PY -0.54573 0.05462 0.14443 0.27323 0.27141 79 2PZ 0.07053 -0.52032 -0.15414 -0.27566 -0.07648 80 3S -0.65356 0.59959 -0.33876 0.82568 0.77514 81 3PX -0.03073 1.45553 0.27065 0.56285 0.16464 82 3PY 2.34036 -0.45893 -0.31514 -1.01308 -1.22185 83 3PZ -0.21624 1.85130 0.33504 1.10147 0.59350 84 4XX 0.02755 0.01562 -0.01544 0.01153 -0.01870 85 4YY -0.08269 0.02570 0.00231 0.04263 0.01748 86 4ZZ 0.03907 0.01016 0.03000 -0.02808 0.01309 87 4XY -0.00196 0.02705 0.02428 0.01345 -0.04005 88 4XZ 0.05962 -0.00403 -0.00663 -0.02877 0.02031 89 4YZ 0.00429 0.02860 0.02127 0.01257 -0.03113 90 13 C 1S -0.02107 -0.02142 0.00224 -0.00841 0.01418 91 2S 0.01399 0.10677 -0.02425 0.06747 -0.26347 92 2PX -0.28131 -0.10949 0.03334 -0.02920 0.10102 93 2PY -0.27249 -0.11242 -0.11804 -0.04162 -0.57968 94 2PZ -0.02435 -0.05019 0.07359 0.10012 0.42044 95 3S -0.12653 -1.10666 -0.00620 -0.51796 0.31521 96 3PX 0.98920 0.58600 0.00573 0.26672 -0.28086 97 3PY 0.35058 0.73875 0.44719 0.37859 1.55279 98 3PZ 0.42877 0.12270 -0.07390 -0.23051 -1.09144 99 4XX -0.01792 0.01653 0.01267 -0.01207 -0.02606 100 4YY 0.05625 -0.03596 0.00463 -0.03970 0.07132 101 4ZZ -0.05538 -0.00309 -0.02441 0.04743 -0.06882 102 4XY -0.02250 -0.05507 0.00740 -0.01512 0.02421 103 4XZ -0.03914 -0.01004 -0.00275 -0.01387 -0.02188 104 4YZ 0.00326 -0.03173 0.00399 -0.01172 0.00072 105 14 H 1S 0.02426 -0.05996 0.05569 -0.02296 0.40990 106 2S -0.41476 -0.16972 -0.33424 -0.02642 -1.45421 107 15 H 1S 0.14002 -0.32789 -0.14201 -0.22506 0.06604 108 2S -0.91625 1.50078 0.50988 1.00324 0.35558 109 16 H 1S -0.18889 -0.03334 -0.14085 0.03717 -0.23360 110 2S -0.10060 0.03121 0.17637 0.18877 1.20269 61 62 63 64 65 V V V V V Eigenvalues -- 0.89808 0.93931 0.96296 0.97064 0.99162 1 1 C 1S 0.01275 -0.01756 0.00738 0.01576 0.00687 2 2S -0.04682 0.30279 -0.16960 -0.86909 -0.25538 3 2PX 0.04913 0.11086 -0.08061 -0.12528 -0.10783 4 2PY 0.05376 -0.46746 0.11880 0.28698 0.01200 5 2PZ 0.13912 -0.15756 -0.12822 0.01989 0.03517 6 3S 0.03716 -0.24581 0.33123 1.71587 0.77369 7 3PX -0.01557 -0.14407 0.20357 0.22688 0.35881 8 3PY -0.03492 1.16017 -0.16092 -0.45456 0.02553 9 3PZ -0.21878 0.26252 0.23230 -0.04106 0.26300 10 4XX -0.00257 0.06511 -0.00732 -0.05706 -0.02826 11 4YY -0.00591 0.07261 -0.00665 -0.09423 -0.00978 12 4ZZ 0.01267 -0.06881 -0.02222 0.04213 0.01983 13 4XY -0.01781 0.01193 -0.00170 -0.04047 0.00895 14 4XZ 0.00561 -0.05088 0.02339 0.04755 -0.00302 15 4YZ 0.05198 -0.01347 0.01644 0.00777 0.01844 16 2 H 1S -0.00255 -0.30218 0.06498 0.42709 0.02353 17 2S 0.11879 0.70480 -0.36316 -0.99130 -0.41179 18 3 H 1S 0.21867 -0.47011 0.08865 0.39743 0.23306 19 2S -0.32794 0.98338 -0.04133 -0.87646 -0.24003 20 4 C 1S 0.01276 0.01758 0.00733 0.01574 -0.00689 21 2S -0.04701 -0.30404 -0.16833 -0.86841 0.25516 22 2PX 0.04872 -0.11330 -0.08070 -0.12612 0.10799 23 2PY -0.05400 -0.46771 -0.11710 -0.28598 0.01152 24 2PZ 0.13922 0.15694 -0.12888 0.01965 -0.03514 25 3S 0.03789 0.24840 0.32923 1.71431 -0.77300 26 3PX -0.01516 0.14963 0.20357 0.22826 -0.35889 27 3PY 0.03473 1.16056 0.15662 0.45292 0.02749 28 3PZ -0.21902 -0.26119 0.23321 -0.04035 -0.26308 29 4XX -0.00253 -0.06517 -0.00714 -0.05675 0.02824 30 4YY -0.00597 -0.07279 -0.00645 -0.09441 0.00971 31 4ZZ 0.01265 0.06883 -0.02242 0.04212 -0.01983 32 4XY 0.01780 0.01195 0.00169 0.04026 0.00892 33 4XZ 0.00540 0.05089 0.02324 0.04738 0.00311 34 4YZ -0.05203 -0.01380 -0.01645 -0.00807 0.01846 35 5 H 1S 0.21893 0.47076 0.08706 0.39706 -0.23327 36 2S -0.32828 -0.98429 -0.03791 -0.87545 0.24004 37 6 H 1S -0.00251 0.30285 0.06431 0.42636 -0.02360 38 2S 0.11882 -0.70695 -0.36105 -0.99001 0.41166 39 7 C 1S 0.01142 -0.00940 0.01334 -0.00593 -0.01709 40 2S -0.00049 -0.08412 -0.68007 0.24456 0.63622 41 2PX -0.12013 0.10283 -0.21317 -0.09375 0.16600 42 2PY -0.06599 -0.11392 0.30549 -0.04060 -0.21181 43 2PZ -0.12505 0.15790 -0.23213 0.14428 0.38733 44 3S -0.55386 1.14567 1.01801 -0.86904 -1.49675 45 3PX 0.44088 -0.59591 0.46391 0.25161 -0.43931 46 3PY -0.19583 0.32031 -0.54883 -0.02199 0.38998 47 3PZ 0.37652 -0.75506 0.49972 -0.03924 -1.06545 48 4XX -0.02390 0.04639 -0.10826 0.02886 0.09739 49 4YY -0.00521 -0.04798 0.02800 0.00192 0.00862 50 4ZZ 0.01520 0.01404 -0.02743 -0.01534 -0.02494 51 4XY 0.02475 -0.00798 0.01333 0.00228 -0.02609 52 4XZ 0.01659 -0.00746 -0.00386 -0.00849 -0.01870 53 4YZ 0.04541 -0.04709 0.06886 -0.02678 -0.06621 54 8 H 1S 0.11406 -0.13415 0.34552 -0.21119 -0.53366 55 2S -0.31191 0.40394 -0.67886 0.36547 1.72717 56 9 H 1S 0.07248 -0.14322 0.44267 -0.15655 -0.31227 57 2S -0.06492 0.24254 -1.00592 0.27621 0.77484 58 10 C 1S -0.01763 -0.00192 -0.00926 -0.00407 0.00727 59 2S 0.29259 -0.30425 -0.53637 -0.24476 0.28311 60 2PX -0.38781 0.22421 -0.04808 0.01316 0.03953 61 2PY -0.21903 -0.29401 0.13250 0.05763 -0.00977 62 2PZ -0.42890 0.13460 0.04426 0.07363 -0.00586 63 3S -0.34002 1.07882 1.24990 0.78237 -1.03319 64 3PX 0.83140 -1.13726 0.16178 0.02320 -0.05913 65 3PY 0.19930 1.78289 -0.36450 -0.27235 0.09775 66 3PZ 0.92092 -0.84196 0.00079 -0.03598 0.17896 67 4XX 0.01710 -0.03556 -0.00388 -0.00036 -0.01147 68 4YY 0.03787 0.02823 -0.05247 -0.02259 0.00515 69 4ZZ -0.00386 -0.03895 -0.01012 -0.01088 0.04140 70 4XY -0.08184 0.00811 -0.00162 0.00352 0.02314 71 4XZ -0.05850 -0.03637 -0.00636 -0.00214 0.02704 72 4YZ -0.08689 0.00195 0.01039 -0.02251 0.01615 73 11 H 1S -0.50086 0.00017 0.03766 -0.01180 0.15722 74 2S 1.40757 -0.35280 -0.33119 -0.23015 0.08020 75 12 C 1S -0.01765 0.00190 -0.00928 -0.00407 -0.00727 76 2S 0.29289 0.30230 -0.53766 -0.24494 -0.28261 77 2PX -0.38723 -0.22537 -0.04795 0.01294 -0.03952 78 2PY 0.22053 -0.29374 -0.13155 -0.05739 -0.00940 79 2PZ -0.42928 -0.13432 0.04473 0.07372 0.00587 80 3S -0.34070 -1.07425 1.25448 0.78252 1.03149 81 3PX 0.83157 1.14460 0.15967 0.02364 0.05937 82 3PY -0.20203 1.77984 0.35834 0.27092 0.09674 83 3PZ 0.92212 0.84160 -0.00193 -0.03681 -0.17916 84 4XX 0.01772 0.03559 -0.00397 -0.00042 0.01166 85 4YY 0.03734 -0.02848 -0.05243 -0.02253 -0.00529 86 4ZZ -0.00391 0.03891 -0.01026 -0.01091 -0.04139 87 4XY 0.08195 0.00780 0.00138 -0.00363 0.02301 88 4XZ -0.05820 0.03639 -0.00652 -0.00210 -0.02697 89 4YZ 0.08715 0.00178 -0.01036 0.02252 0.01623 90 13 C 1S 0.01141 0.00941 0.01329 -0.00595 0.01710 91 2S -0.00043 0.08256 -0.68067 0.24455 -0.63618 92 2PX -0.11987 -0.10383 -0.21409 -0.09346 -0.16643 93 2PY 0.06671 -0.11468 -0.30458 0.04120 -0.21109 94 2PZ -0.12540 -0.15836 -0.23175 0.14437 -0.38720 95 3S -0.55447 -1.14360 1.02248 -0.86830 1.49712 96 3PX 0.44205 0.59837 0.46456 0.25088 0.43952 97 3PY 0.19357 0.31996 0.54681 0.02011 0.38824 98 3PZ 0.37749 0.75617 0.49763 -0.03978 1.06508 99 4XX -0.02410 -0.04678 -0.10831 0.02886 -0.09753 100 4YY -0.00511 0.04812 0.02788 0.00193 -0.00846 101 4ZZ 0.01526 -0.01413 -0.02733 -0.01537 0.02497 102 4XY -0.02471 -0.00756 -0.01263 -0.00243 -0.02563 103 4XZ 0.01643 0.00725 -0.00420 -0.00834 0.01839 104 4YZ -0.04549 -0.04728 -0.06874 0.02684 -0.06624 105 14 H 1S 0.07234 0.14441 0.44219 -0.15658 0.31214 106 2S -0.06423 -0.24546 -1.00588 0.27675 -0.77472 107 15 H 1S -0.50119 0.00014 0.03764 -0.01190 -0.15725 108 2S 1.40868 0.35112 -0.33260 -0.23020 -0.07987 109 16 H 1S 0.11424 0.13480 0.34525 -0.21141 0.53347 110 2S -0.31284 -0.40495 -0.67810 0.36595 -1.72674 66 67 68 69 70 V V V V V Eigenvalues -- 1.02607 1.07148 1.10230 1.13224 1.18737 1 1 C 1S 0.00784 0.00402 0.01029 0.01464 0.00621 2 2S -0.57950 0.33057 0.53725 -0.14648 0.84091 3 2PX -0.19284 -0.06719 -0.27599 0.06091 -0.10756 4 2PY 0.01931 0.02475 -0.08476 -0.03155 -0.02414 5 2PZ 0.01664 0.09122 -0.08940 -0.00028 0.12388 6 3S 2.12884 -0.38840 -0.82568 -0.04123 -2.28024 7 3PX 0.34136 0.07056 0.39249 -0.23610 -0.39690 8 3PY 0.72193 -0.11484 0.21787 -0.25122 -0.33280 9 3PZ -0.69037 -0.20539 0.28549 -0.67086 -1.18061 10 4XX -0.00976 -0.04366 0.02975 0.04018 0.05697 11 4YY -0.00361 0.04328 0.04455 -0.00952 0.01202 12 4ZZ -0.04370 0.03495 -0.00493 -0.02648 -0.00204 13 4XY -0.00936 -0.06336 -0.01945 -0.03600 -0.03409 14 4XZ 0.07406 -0.08491 0.08740 0.03019 0.10277 15 4YZ -0.04360 -0.00586 0.04820 -0.04072 -0.06428 16 2 H 1S 0.48177 -0.02903 0.06129 0.26908 0.36495 17 2S -0.52723 0.15845 -0.13466 -0.09215 0.59567 18 3 H 1S -0.07892 -0.00462 0.07409 -0.19176 -0.35167 19 2S -0.50713 0.00755 0.37435 -0.21887 0.15359 20 4 C 1S -0.00784 0.00401 0.01028 -0.01462 -0.00633 21 2S 0.58065 0.32898 0.53612 0.14638 -0.84284 22 2PX 0.19277 -0.06746 -0.27552 -0.06098 0.10798 23 2PY 0.01880 -0.02438 0.08609 -0.03134 -0.02442 24 2PZ -0.01639 0.09130 -0.08959 0.00025 -0.12431 25 3S -2.13054 -0.38277 -0.82128 0.04075 2.28416 26 3PX -0.33873 0.07209 0.39144 0.23501 0.39465 27 3PY 0.72254 0.11273 -0.22217 -0.25303 -0.33424 28 3PZ 0.69044 -0.20479 0.28562 0.67067 1.18147 29 4XX 0.00970 -0.04332 0.02983 -0.04031 -0.05707 30 4YY 0.00382 0.04285 0.04450 0.00978 -0.01186 31 4ZZ 0.04369 0.03490 -0.00505 0.02636 0.00165 32 4XY -0.00921 0.06375 0.01940 -0.03596 -0.03345 33 4XZ -0.07440 -0.08495 0.08717 -0.03031 -0.10305 34 4YZ -0.04340 0.00615 -0.04846 -0.04055 -0.06407 35 5 H 1S 0.07890 -0.00401 0.07394 0.19176 0.35102 36 2S 0.50754 0.00666 0.37462 0.21888 -0.15370 37 6 H 1S -0.48206 -0.02934 0.06136 -0.26881 -0.36550 38 2S 0.52819 0.15779 -0.13474 0.09231 -0.59663 39 7 C 1S -0.01455 0.00499 -0.00709 0.01326 -0.00105 40 2S -0.03741 0.43548 0.63152 0.17100 0.46523 41 2PX -0.18382 0.07692 -0.05392 -0.05798 0.13387 42 2PY 0.14246 0.06033 -0.06680 -0.37030 0.12802 43 2PZ 0.11402 -0.00533 -0.12060 -0.04891 -0.01474 44 3S 0.63041 -1.44899 -2.21149 -3.11194 -1.49740 45 3PX 0.33024 0.49373 0.69786 1.04577 0.41424 46 3PY -0.77430 0.71599 -0.50170 0.77209 -0.80826 47 3PZ -0.48998 0.77848 0.38793 1.14055 0.07485 48 4XX -0.01922 0.05701 -0.04775 -0.01044 -0.11143 49 4YY -0.09481 0.12106 -0.00027 0.06382 0.02038 50 4ZZ 0.09074 -0.13740 0.10328 -0.04895 0.10573 51 4XY 0.00555 -0.01265 -0.03345 -0.02842 -0.05598 52 4XZ -0.01220 0.01544 -0.04025 -0.12323 -0.00735 53 4YZ -0.03487 0.03136 0.04432 0.05253 -0.02915 54 8 H 1S 0.06404 -0.37258 0.09597 -0.17125 0.10414 55 2S 0.18604 0.03943 0.09535 -0.09277 0.29311 56 9 H 1S -0.33329 0.43928 -0.23840 0.35063 -0.13251 57 2S -0.16385 0.25858 0.34071 0.68585 -0.20391 58 10 C 1S -0.01372 -0.01659 -0.02507 -0.01770 0.01738 59 2S -0.63708 -0.29189 -0.87932 -0.77843 0.33112 60 2PX 0.14091 0.02684 -0.17427 -0.12144 -0.01255 61 2PY -0.06887 0.26687 -0.01949 -0.01199 0.12145 62 2PZ 0.11695 0.11819 -0.12135 -0.19945 -0.12257 63 3S 2.94319 1.89938 2.23886 2.14344 -0.57843 64 3PX -0.85970 -0.07597 0.81017 1.76780 0.69936 65 3PY 1.57778 -1.40166 -0.21852 -1.40737 -0.77879 66 3PZ -0.45155 -0.40298 0.67673 1.78520 1.28116 67 4XX 0.00460 -0.07329 -0.04332 -0.06129 0.06483 68 4YY 0.00273 0.00431 -0.12557 -0.02329 -0.00741 69 4ZZ -0.08094 0.02041 0.06071 0.01914 -0.01757 70 4XY -0.02206 0.01443 -0.11338 0.02566 0.00691 71 4XZ -0.02545 -0.02276 -0.03066 -0.02381 0.09012 72 4YZ -0.02375 -0.11603 0.04959 0.02277 0.03022 73 11 H 1S -0.10992 -0.36266 0.10213 0.22170 0.26682 74 2S -0.43800 -0.59328 -0.00186 0.21644 0.34936 75 12 C 1S 0.01370 -0.01662 -0.02507 0.01774 -0.01734 76 2S 0.63634 -0.29228 -0.87896 0.77898 -0.33051 77 2PX -0.14120 0.02608 -0.17406 0.12134 0.01314 78 2PY -0.06868 -0.26659 0.02024 -0.01215 0.12169 79 2PZ -0.11682 0.11884 -0.12118 0.19933 0.12229 80 3S -2.94070 1.90157 2.23774 -2.14653 0.57595 81 3PX 0.86611 -0.07448 0.81000 -1.77357 -0.70198 82 3PY 1.57574 1.39648 0.21447 -1.40231 -0.77834 83 3PZ 0.45094 -0.40792 0.67605 -1.78473 -1.27983 84 4XX -0.00487 -0.07338 -0.04251 0.06162 -0.06445 85 4YY -0.00262 0.00449 -0.12635 0.02316 0.00737 86 4ZZ 0.08099 0.02023 0.06072 -0.01924 0.01725 87 4XY -0.02201 -0.01401 0.11298 0.02538 0.00725 88 4XZ 0.02530 -0.02247 -0.03092 0.02398 -0.08997 89 4YZ -0.02376 0.11621 -0.04940 0.02260 0.03050 90 13 C 1S 0.01454 0.00496 -0.00709 -0.01329 0.00111 91 2S 0.03769 0.43442 0.63053 -0.17196 -0.46502 92 2PX 0.18456 0.07646 -0.05381 0.05635 -0.13350 93 2PY 0.14139 -0.06106 0.06707 -0.37050 0.12818 94 2PZ -0.11414 -0.00507 -0.12070 0.04904 0.01472 95 3S -0.63134 -1.44173 -2.20803 3.11498 1.49690 96 3PX -0.33306 0.48899 0.69980 -1.04294 -0.41891 97 3PY -0.77311 -0.71718 0.49899 0.77693 -0.80412 98 3PZ 0.49080 0.77645 0.38782 -1.14240 -0.07607 99 4XX 0.01929 0.05718 -0.04746 0.01016 0.11090 100 4YY 0.09489 0.12075 -0.00064 -0.06380 -0.02012 101 4ZZ -0.09086 -0.13735 0.10328 0.04912 -0.10543 102 4XY 0.00589 0.01280 0.03361 -0.02880 -0.05673 103 4XZ 0.01212 0.01553 -0.04047 0.12340 0.00744 104 4YZ -0.03504 -0.03137 -0.04407 0.05213 -0.02913 105 14 H 1S 0.33390 0.43874 -0.23861 -0.35123 0.13237 106 2S 0.16339 0.25772 0.34046 -0.68634 0.20282 107 15 H 1S 0.10965 -0.36357 0.10221 -0.22126 -0.26606 108 2S 0.43719 -0.59442 -0.00200 -0.21569 -0.34816 109 16 H 1S -0.06420 -0.37244 0.09632 0.17164 -0.10318 110 2S -0.18622 0.03951 0.09410 0.09286 -0.29266 71 72 73 74 75 V V V V V Eigenvalues -- 1.26079 1.27677 1.40304 1.45832 1.50177 1 1 C 1S 0.00529 0.06793 0.01182 0.02942 -0.01051 2 2S 0.57569 0.78604 0.20150 0.57487 -0.28670 3 2PX -0.12729 -0.13396 0.01135 -0.20182 0.15693 4 2PY 0.10157 0.00678 0.02458 -0.09772 -0.01460 5 2PZ 0.01913 0.11157 -0.01053 -0.02631 0.02918 6 3S -2.08815 -1.97131 -0.39701 -1.51613 0.47137 7 3PX 0.04491 0.41380 0.11695 0.97469 -0.22314 8 3PY -1.22337 0.55386 0.02938 0.05868 -0.05339 9 3PZ 0.12730 -0.31929 -0.07819 0.90638 -0.05825 10 4XX -0.03626 -0.00812 -0.00419 -0.05580 -0.07332 11 4YY -0.00519 0.03996 0.02615 -0.00802 -0.04968 12 4ZZ 0.07005 0.10322 -0.02510 0.10210 0.14561 13 4XY -0.04434 0.19097 -0.19467 0.03569 -0.14879 14 4XZ -0.00131 -0.00449 -0.10693 0.05145 -0.12494 15 4YZ 0.01762 -0.09010 0.07590 0.06677 -0.02493 16 2 H 1S -0.00201 0.28213 0.04000 -0.10594 -0.10750 17 2S -0.06996 0.40880 0.07828 -0.21812 0.05624 18 3 H 1S 0.07819 0.30488 0.03375 0.34660 -0.03016 19 2S 0.00797 0.17328 0.03637 0.45886 -0.19448 20 4 C 1S -0.00530 0.06787 0.01184 -0.02958 -0.01049 21 2S -0.57656 0.78325 0.20246 -0.57701 -0.28538 22 2PX 0.12814 -0.13325 0.01098 0.20227 0.15629 23 2PY 0.10093 -0.00663 -0.02460 -0.09842 0.01418 24 2PZ -0.01891 0.11132 -0.01058 0.02618 0.02907 25 3S 2.08943 -1.96446 -0.40008 1.52084 0.46901 26 3PX -0.05007 0.41050 0.11784 -0.97568 -0.22022 27 3PY -1.22269 -0.55553 -0.02869 0.06406 0.05379 28 3PZ -0.12858 -0.31977 -0.07723 -0.90635 -0.05550 29 4XX 0.03601 -0.00947 -0.00290 0.05597 -0.07251 30 4YY 0.00542 0.04112 0.02493 0.00750 -0.05071 31 4ZZ -0.07009 0.10316 -0.02517 -0.10193 0.14580 32 4XY -0.04447 -0.19077 0.19497 0.03683 0.14885 33 4XZ 0.00132 -0.00457 -0.10699 -0.05137 -0.12465 34 4YZ 0.01765 0.09010 -0.07553 0.06664 0.02511 35 5 H 1S -0.07829 0.30448 0.03398 -0.34726 -0.02949 36 2S -0.00878 0.17189 0.03677 -0.45979 -0.19310 37 6 H 1S 0.00191 0.28188 0.03988 0.10515 -0.10789 38 2S 0.07009 0.40808 0.07793 0.21766 0.05535 39 7 C 1S 0.00988 -0.06897 -0.02700 -0.03787 0.00803 40 2S 0.79589 -0.97760 -0.26473 -0.24220 -0.01980 41 2PX 0.07002 -0.08166 -0.05750 0.12266 0.04312 42 2PY 0.13152 -0.08244 0.00794 0.08240 0.05629 43 2PZ -0.09132 0.07157 0.10980 0.02479 0.03062 44 3S -1.22414 2.99128 0.89476 -0.02434 0.07137 45 3PX -0.06102 0.34066 0.11531 0.32581 -0.17604 46 3PY 0.41461 0.56925 0.34809 -1.04907 -0.07575 47 3PZ 0.49699 -0.34354 0.11237 -0.34258 -0.03523 48 4XX -0.02037 0.01313 -0.25832 0.05533 0.09131 49 4YY 0.10668 -0.04677 0.07150 -0.17014 -0.08296 50 4ZZ -0.02203 -0.08301 0.12913 0.03548 0.00205 51 4XY 0.01272 -0.06038 0.10043 -0.20985 -0.09206 52 4XZ 0.06107 -0.03953 0.02290 -0.04397 0.04965 53 4YZ 0.00485 0.04179 -0.18115 0.25991 0.18171 54 8 H 1S -0.22481 -0.32910 -0.29357 0.08927 -0.01345 55 2S 0.31792 -0.28009 -0.11535 0.02350 -0.01851 56 9 H 1S 0.22152 -0.24456 0.01570 -0.22727 0.06291 57 2S 0.31468 -0.15811 -0.05764 -0.42294 -0.08023 58 10 C 1S -0.02430 0.00636 0.00066 -0.03958 0.00491 59 2S -0.57752 0.04918 0.04767 -0.70259 0.06798 60 2PX -0.00558 -0.03921 -0.00045 -0.02583 0.13949 61 2PY 0.02615 0.00644 0.06987 0.02873 -0.00256 62 2PZ 0.11060 0.04086 0.04483 -0.08615 -0.03780 63 3S 1.80341 -0.87448 -0.03882 3.43399 -0.22200 64 3PX -0.68134 -0.47877 -0.23614 0.92556 -0.08283 65 3PY -0.49836 0.08434 -0.29541 1.69628 0.09436 66 3PZ -1.44371 -0.53383 -0.36702 1.09941 -0.01849 67 4XX -0.01258 -0.10940 0.20386 -0.23181 -0.34713 68 4YY -0.01878 0.04054 0.02119 0.00103 0.04419 69 4ZZ -0.04740 0.09934 -0.22381 0.19961 0.29359 70 4XY -0.05066 0.00805 -0.21980 -0.05378 -0.32079 71 4XZ -0.04722 0.02717 0.01993 -0.05473 -0.06970 72 4YZ -0.04689 0.08045 0.27104 0.02884 0.19418 73 11 H 1S -0.58611 -0.11904 -0.13559 0.21183 0.07178 74 2S -0.83276 -0.23403 -0.23836 0.36430 -0.01506 75 12 C 1S 0.02432 0.00639 0.00061 0.03959 0.00481 76 2S 0.57798 0.04968 0.04663 0.70296 0.06632 77 2PX 0.00587 -0.03924 -0.00085 0.02637 0.13949 78 2PY 0.02597 -0.00608 -0.06989 0.02855 0.00185 79 2PZ -0.11050 0.04115 0.04481 0.08611 -0.03802 80 3S -1.80394 -0.87856 -0.03364 -3.43394 -0.21265 81 3PX 0.67854 -0.48110 -0.23368 -0.91847 -0.08127 82 3PY -0.50033 -0.08071 0.29375 1.69983 -0.09918 83 3PZ 1.44320 -0.53753 -0.36589 -1.09962 -0.01572 84 4XX 0.01227 -0.10937 0.20539 0.23088 -0.34544 85 4YY 0.01920 0.04059 0.01957 -0.00067 0.04189 86 4ZZ 0.04733 0.09933 -0.22378 -0.19909 0.29412 87 4XY -0.05058 -0.00738 0.21901 -0.05410 0.32280 88 4XZ 0.04705 0.02667 0.01883 0.05480 -0.07072 89 4YZ -0.04712 -0.08043 -0.27120 0.02824 -0.19386 90 13 C 1S -0.00987 -0.06890 -0.02705 0.03796 0.00795 91 2S -0.79637 -0.97798 -0.26461 0.24274 -0.01993 92 2PX -0.06964 -0.08177 -0.05732 -0.12226 0.04321 93 2PY 0.13182 0.08319 -0.00782 0.08265 -0.05692 94 2PZ 0.09142 0.07143 0.10984 -0.02471 0.03077 95 3S 1.22518 2.99333 0.89395 0.02211 0.07072 96 3PX 0.06273 0.33766 0.11398 -0.33118 -0.17525 97 3PY 0.41353 -0.57373 -0.34703 -1.04712 0.08021 98 3PZ -0.49665 -0.34250 0.11193 0.34323 -0.03668 99 4XX 0.02044 0.01390 -0.25918 -0.05683 0.09204 100 4YY -0.10672 -0.04701 0.07218 0.17144 -0.08413 101 4ZZ 0.02197 -0.08333 0.12921 -0.03529 0.00224 102 4XY 0.01212 0.05974 -0.09899 -0.20843 0.09184 103 4XZ -0.06107 -0.03961 0.02362 0.04509 0.04901 104 4YZ 0.00519 -0.04147 0.18103 0.25932 -0.18261 105 14 H 1S -0.22125 -0.24391 0.01538 0.22781 0.06220 106 2S -0.31463 -0.15682 -0.05810 0.42254 -0.08171 107 15 H 1S 0.58591 -0.11983 -0.13538 -0.21156 0.07225 108 2S 0.83243 -0.23508 -0.23796 -0.36427 -0.01411 109 16 H 1S 0.22453 -0.32938 -0.29351 -0.08902 -0.01314 110 2S -0.31825 -0.28090 -0.11483 -0.02360 -0.01785 76 77 78 79 80 V V V V V Eigenvalues -- 1.56749 1.63705 1.64405 1.72910 1.76995 1 1 C 1S 0.02540 -0.00672 0.00068 -0.00926 0.04702 2 2S 0.35354 -0.19333 -0.10143 -0.13899 0.34495 3 2PX 0.06828 0.11165 0.02592 0.05067 0.03455 4 2PY -0.04734 -0.00338 0.03379 -0.01654 -0.07180 5 2PZ -0.02097 0.13944 -0.00797 -0.05032 0.01571 6 3S -0.95406 0.63870 0.15578 0.24317 -1.72871 7 3PX 0.17533 -0.73413 -0.11018 -0.09863 0.17978 8 3PY 0.39446 0.28133 -0.09534 -0.05515 -0.10113 9 3PZ -0.09912 -1.46974 -0.07698 -0.04167 -0.82481 10 4XX 0.19534 0.06092 0.39103 -0.05453 -0.10562 11 4YY -0.01450 -0.00474 -0.02360 -0.04084 -0.03234 12 4ZZ -0.14874 -0.04971 -0.34174 0.10200 0.17391 13 4XY -0.44573 0.01067 0.16429 0.02030 0.00376 14 4XZ 0.03928 0.01677 0.37653 0.08352 -0.12467 15 4YZ 0.22373 -0.12599 0.09981 0.07782 -0.07831 16 2 H 1S 0.10078 0.23200 0.03551 -0.03461 0.25641 17 2S 0.17563 0.56848 -0.02030 0.01149 0.37654 18 3 H 1S 0.07420 -0.26196 -0.03218 -0.13515 0.02767 19 2S 0.18141 -0.51386 -0.02006 -0.06104 -0.11566 20 4 C 1S 0.02543 0.00671 0.00067 -0.00953 -0.04702 21 2S 0.35452 0.19307 -0.10170 -0.14067 -0.34476 22 2PX 0.06799 -0.11197 0.02610 0.05033 -0.03513 23 2PY 0.04715 -0.00302 -0.03387 0.01606 -0.07164 24 2PZ -0.02132 -0.13936 -0.00756 -0.05075 -0.01561 25 3S -0.95665 -0.63777 0.15640 0.25219 1.72894 26 3PX 0.17668 0.73479 -0.11209 -0.09766 -0.18005 27 3PY -0.39478 0.27829 0.09546 0.05499 -0.10084 28 3PZ -0.09508 1.47019 -0.08133 -0.03431 0.82517 29 4XX 0.19817 -0.06023 0.38972 -0.05462 0.10561 30 4YY -0.01722 0.00489 -0.02242 -0.04048 0.03265 31 4ZZ -0.14888 0.04884 -0.34160 0.10142 -0.17428 32 4XY 0.44472 0.00925 -0.16630 -0.02042 0.00316 33 4XZ 0.03894 -0.01636 0.37609 0.08369 0.12472 34 4YZ -0.22410 -0.12549 -0.10068 -0.07887 -0.07836 35 5 H 1S 0.07500 0.26202 -0.03279 -0.13489 -0.02736 36 2S 0.18300 0.51383 -0.02148 -0.05930 0.11592 37 6 H 1S 0.10020 -0.23197 0.03627 -0.03652 -0.25655 38 2S 0.17402 -0.56883 -0.01849 0.00833 -0.37692 39 7 C 1S -0.04407 0.00752 0.01255 0.00497 -0.05711 40 2S -0.50621 0.04188 0.04400 -0.06388 -0.81383 41 2PX -0.03177 -0.01075 0.01710 0.01238 -0.16520 42 2PY 0.05193 0.05385 -0.06180 -0.11260 -0.13293 43 2PZ 0.03240 -0.11828 -0.01647 -0.01490 -0.08279 44 3S 1.61117 1.22776 -0.32955 0.10356 4.14406 45 3PX 0.22441 -0.30346 0.12503 -0.01729 -0.10043 46 3PY -0.23232 0.63593 0.50638 0.65740 2.11606 47 3PZ -0.40548 0.02993 0.43587 0.26553 -0.05673 48 4XX 0.03191 0.35737 0.03495 -0.15367 -0.13365 49 4YY -0.05648 -0.04024 0.01423 -0.07724 0.03233 50 4ZZ -0.06595 -0.30373 -0.05263 0.21157 0.09906 51 4XY -0.12369 -0.10770 -0.00618 -0.45187 -0.36214 52 4XZ 0.04212 0.07998 0.03040 -0.36819 -0.27799 53 4YZ 0.05154 0.14467 -0.08688 -0.02658 -0.01837 54 8 H 1S -0.08733 -0.02006 -0.09527 0.00138 -0.38104 55 2S -0.00174 -0.05133 -0.17892 -0.26730 -0.59743 56 9 H 1S -0.21730 0.05153 0.16981 0.10069 -0.05089 57 2S -0.37174 0.13278 0.24624 0.28730 0.40684 58 10 C 1S 0.00258 0.02527 -0.00591 0.00600 0.04450 59 2S 0.00440 0.56208 0.10356 0.32273 0.58431 60 2PX -0.02204 0.16190 0.13553 0.04469 0.01610 61 2PY -0.00864 0.04715 0.08680 0.19309 -0.11972 62 2PZ -0.02032 0.00686 0.01197 0.05099 0.08504 63 3S -0.51513 -2.51134 0.40907 -0.08889 -4.76889 64 3PX -0.19501 -1.34523 -0.20034 -0.28258 -2.15578 65 3PY 0.28249 -0.79905 -0.53400 -0.63656 -1.59692 66 3PZ -0.01271 -1.41616 -0.19872 -0.34388 -2.38169 67 4XX -0.08798 -0.28196 -0.15466 0.13894 0.06875 68 4YY 0.02925 0.02008 0.06058 -0.17575 -0.06720 69 4ZZ 0.02715 0.23929 0.01579 0.07046 -0.03785 70 4XY 0.15168 0.02396 -0.22228 -0.05155 -0.00134 71 4XZ 0.10165 0.05109 0.02507 -0.01597 0.07069 72 4YZ -0.13370 -0.14442 0.04255 -0.05966 0.08478 73 11 H 1S 0.03605 -0.24228 -0.06408 -0.12548 -0.41524 74 2S 0.00052 -0.52130 -0.26025 -0.23788 -0.88085 75 12 C 1S 0.00245 -0.02529 -0.00583 0.00578 -0.04452 76 2S 0.00204 -0.56228 0.10542 0.31944 -0.58552 77 2PX -0.02243 -0.16135 0.13566 0.04363 -0.01670 78 2PY 0.00869 0.04781 -0.08743 -0.19361 -0.11892 79 2PZ -0.02054 -0.00695 0.01207 0.05065 -0.08515 80 3S -0.50280 2.51291 0.40000 -0.06548 4.76952 81 3PX -0.19084 1.34190 -0.20273 -0.26930 2.14999 82 3PY -0.28602 -0.80339 0.53834 0.63051 -1.60721 83 3PZ -0.00652 1.41639 -0.20408 -0.33272 2.38316 84 4XX -0.08879 0.28150 -0.15389 0.13933 -0.06925 85 4YY 0.03033 -0.01994 0.05903 -0.17597 0.06807 86 4ZZ 0.02685 -0.23916 0.01648 0.07044 0.03736 87 4XY -0.15099 0.02340 0.22321 0.05019 -0.00099 88 4XZ 0.10208 -0.05166 0.02500 -0.01600 -0.07052 89 4YZ 0.13296 -0.14467 -0.04223 0.05979 0.08480 90 13 C 1S -0.04413 -0.00744 0.01258 0.00522 0.05713 91 2S -0.50611 -0.04099 0.04406 -0.06001 0.81450 92 2PX -0.03168 0.01113 0.01727 0.01361 0.16451 93 2PY -0.05188 0.05392 0.06167 0.11199 -0.13397 94 2PZ 0.03272 0.11818 -0.01698 -0.01448 0.08277 95 3S 1.60626 -1.23068 -0.32519 0.08355 -4.14562 96 3PX 0.22713 0.30593 0.12192 -0.01951 0.10885 97 3PY 0.23549 0.63397 -0.50978 -0.64740 2.11730 98 3PZ -0.40584 -0.02897 0.43674 0.26622 0.05621 99 4XX 0.03191 -0.35767 0.03596 -0.15055 0.13158 100 4YY -0.05750 0.04122 0.01418 -0.08043 -0.02953 101 4ZZ -0.06515 0.30320 -0.05351 0.21164 -0.09965 102 4XY 0.12324 -0.10664 0.00642 0.45120 -0.36457 103 4XZ 0.04185 -0.07906 0.03090 -0.36747 0.27936 104 4YZ -0.05161 0.14523 0.08637 0.02808 -0.01987 105 14 H 1S -0.21786 -0.05099 0.17011 0.10081 0.05084 106 2S -0.37275 -0.13202 0.24697 0.28552 -0.40743 107 15 H 1S 0.03710 0.24226 -0.06507 -0.12372 0.41564 108 2S 0.00263 0.52096 -0.26222 -0.23385 0.88158 109 16 H 1S -0.08701 0.01997 -0.09538 0.00299 0.38097 110 2S -0.00136 0.05140 -0.17970 -0.26484 0.59817 81 82 83 84 85 V V V V V Eigenvalues -- 1.80386 1.93442 1.94232 1.97418 1.97555 1 1 C 1S -0.03324 -0.00958 -0.00246 0.00285 -0.08271 2 2S -0.27258 -0.06807 -0.00016 0.09543 -0.86480 3 2PX 0.02510 0.01565 -0.00290 -0.03374 0.06838 4 2PY -0.08281 0.01508 -0.01511 -0.05069 0.09894 5 2PZ 0.00693 0.04538 -0.02800 -0.01635 -0.07746 6 3S 0.74324 0.37305 0.01836 -0.20096 3.50100 7 3PX -0.00806 -0.43866 0.00994 0.12093 -0.65899 8 3PY -0.18579 0.06347 -0.01075 0.09269 0.51514 9 3PZ -0.00426 -0.78078 -0.04424 0.00022 0.70286 10 4XX -0.36420 -0.38381 -0.01952 -0.17758 -0.04885 11 4YY 0.11594 0.00977 0.01194 0.11640 0.05143 12 4ZZ 0.14950 0.37084 0.00723 -0.00141 -0.03481 13 4XY -0.01975 -0.07848 -0.01536 0.03584 0.12296 14 4XZ 0.33632 -0.45742 0.15584 0.01651 -0.00374 15 4YZ -0.01545 -0.20844 0.09233 0.01774 0.00039 16 2 H 1S -0.26537 0.14960 -0.00429 0.03344 -0.31441 17 2S -0.14671 0.29062 -0.03789 0.00985 -0.30733 18 3 H 1S -0.21933 -0.20617 -0.10066 -0.01940 -0.22039 19 2S -0.17883 -0.30853 0.03968 0.06842 -0.00362 20 4 C 1S -0.03330 0.00961 -0.00263 0.00488 0.08263 21 2S -0.27283 0.06854 -0.00205 0.11674 0.86223 22 2PX 0.02541 -0.01565 -0.00265 -0.03515 -0.06696 23 2PY 0.08274 0.01508 0.01497 0.05331 0.09777 24 2PZ 0.00698 -0.04552 -0.02804 -0.01436 0.07800 25 3S 0.74506 -0.37404 0.02620 -0.28716 -3.49544 26 3PX -0.00722 0.43895 0.00765 0.13699 0.65807 27 3PY 0.18499 0.06122 0.00922 -0.08074 0.51523 28 3PZ -0.00406 0.78031 -0.04521 -0.01754 -0.70216 29 4XX -0.36437 0.38309 -0.02074 -0.17648 0.05441 30 4YY 0.11578 -0.00918 0.01201 0.11530 -0.05528 31 4ZZ 0.14961 -0.37059 0.00832 -0.00069 0.03468 32 4XY 0.02166 -0.08063 0.01530 -0.03159 0.12351 33 4XZ 0.33658 0.45734 0.15406 0.01693 0.00371 34 4YZ 0.01409 -0.21068 -0.09229 -0.01773 0.00133 35 5 H 1S -0.21948 0.20565 -0.10164 -0.01404 0.22119 36 2S -0.17871 0.30870 0.03887 0.06839 0.00185 37 6 H 1S -0.26565 -0.14921 -0.00440 0.04108 0.31307 38 2S -0.14669 -0.29052 -0.03760 0.01761 0.30705 39 7 C 1S -0.01779 0.01452 -0.00308 -0.01184 0.07742 40 2S -0.03879 0.20352 0.21110 -0.32997 1.07168 41 2PX 0.03800 0.05053 -0.14624 0.09453 0.08458 42 2PY -0.04786 0.07776 0.16597 -0.01499 0.15901 43 2PZ 0.02802 0.07877 -0.10071 0.16181 -0.03065 44 3S 0.16604 -0.93599 0.07460 0.56227 -3.30114 45 3PX -0.06230 0.00161 0.15858 -0.07600 -0.33163 46 3PY -0.06724 -0.56654 0.17102 0.13068 -0.63755 47 3PZ 0.13103 -0.09810 0.33318 -0.12576 0.51324 48 4XX -0.19476 0.04861 0.02788 0.03014 0.03118 49 4YY 0.16292 -0.11453 -0.13649 -0.24716 -0.34623 50 4ZZ -0.07057 0.07352 0.19817 0.17838 0.26003 51 4XY -0.15491 0.17460 0.03956 -0.09625 -0.29962 52 4XZ 0.22284 0.06753 -0.18926 0.18158 -0.21538 53 4YZ 0.16405 0.12571 0.28802 0.05401 -0.09638 54 8 H 1S -0.11540 -0.00574 -0.28510 -0.24649 0.30719 55 2S -0.07435 0.30570 -0.06524 0.00009 0.20577 56 9 H 1S -0.17417 0.07415 0.12961 0.14692 0.44370 57 2S -0.06595 -0.16181 0.08410 -0.08066 0.07115 58 10 C 1S -0.01131 -0.00048 0.01084 0.00838 0.00628 59 2S -0.14362 0.01044 0.05024 -0.18749 0.09276 60 2PX -0.05578 0.02649 0.06850 -0.00797 0.01759 61 2PY -0.03299 0.03952 -0.14987 -0.01920 0.05433 62 2PZ -0.05591 0.02521 0.06148 0.07784 -0.00493 63 3S 0.28900 0.76318 -0.04841 -0.30441 0.31786 64 3PX 0.00289 0.50414 -0.21087 0.17273 0.59580 65 3PY -0.07497 0.51424 0.11254 0.25075 -1.02834 66 3PZ -0.07703 0.69812 -0.27548 0.12606 0.38851 67 4XX -0.03221 0.00310 -0.06344 0.08434 0.01923 68 4YY 0.09184 0.05524 0.31742 0.14369 -0.10099 69 4ZZ -0.11518 0.00471 -0.25077 -0.27192 0.01911 70 4XY 0.03843 -0.05423 0.20712 -0.27592 -0.06113 71 4XZ 0.31982 -0.12763 -0.27546 -0.19292 -0.01157 72 4YZ 0.09124 -0.00795 0.20825 -0.38747 -0.10090 73 11 H 1S -0.22194 0.23628 -0.03085 0.51962 0.04495 74 2S -0.06269 0.31398 -0.10325 0.00732 -0.06886 75 12 C 1S -0.01128 0.00053 0.01086 0.00823 -0.00647 76 2S -0.14320 -0.00998 0.05060 -0.18975 -0.08781 77 2PX -0.05566 -0.02610 0.06920 -0.00840 -0.01701 78 2PY 0.03327 0.03993 0.14958 0.02069 0.05411 79 2PZ -0.05599 -0.02507 0.06155 0.07786 0.00310 80 3S 0.28565 -0.76381 -0.04717 -0.31343 -0.31010 81 3PX 0.00171 -0.50299 -0.20957 0.15587 -0.60457 82 3PY 0.07558 0.51605 -0.11069 -0.27667 -1.01936 83 3PZ -0.07868 -0.69921 -0.27378 0.11564 -0.39200 84 4XX -0.03251 -0.00395 -0.06475 0.08578 -0.02202 85 4YY 0.09204 -0.05413 0.31867 0.14430 0.09838 86 4ZZ -0.11517 -0.00483 -0.25069 -0.27243 -0.01268 87 4XY -0.03780 -0.05507 -0.20516 0.27456 -0.06789 88 4XZ 0.31970 0.12660 -0.27646 -0.19080 0.01558 89 4YZ -0.09261 -0.00926 -0.20719 0.38542 -0.11095 90 13 C 1S -0.01786 -0.01454 -0.00293 -0.01380 -0.07713 91 2S -0.03920 -0.20319 0.21344 -0.35698 -1.06271 92 2PX 0.03816 -0.05077 -0.14664 0.09239 -0.08641 93 2PY 0.04784 0.07746 -0.16579 0.01877 0.15863 94 2PZ 0.02796 -0.07923 -0.10064 0.16246 0.02635 95 3S 0.16891 0.93720 0.06735 0.64618 3.28672 96 3PX -0.06273 -0.00298 0.15716 -0.06841 0.33152 97 3PY 0.06620 -0.56726 -0.16942 -0.14707 -0.63563 98 3PZ 0.13089 0.09886 0.33407 -0.13839 -0.50930 99 4XX -0.19403 -0.04707 0.02748 0.02966 -0.03435 100 4YY 0.16194 0.11315 -0.13694 -0.23882 0.35390 101 4ZZ -0.07052 -0.07331 0.19893 0.17186 -0.26346 102 4XY 0.15711 0.17473 -0.03987 0.08783 -0.29954 103 4XZ 0.22229 -0.06779 -0.19085 0.18672 0.20979 104 4YZ -0.16513 0.12562 -0.28746 -0.05711 -0.09675 105 14 H 1S -0.17441 -0.07384 0.13031 0.13555 -0.44714 106 2S -0.06565 0.16202 0.08398 -0.08215 -0.06894 107 15 H 1S -0.22227 -0.23653 -0.03045 0.51808 -0.05809 108 2S -0.06316 -0.31432 -0.10283 0.00877 0.06835 109 16 H 1S -0.11576 0.00514 -0.28467 -0.25420 -0.30151 110 2S -0.07464 -0.30597 -0.06437 -0.00553 -0.20585 86 87 88 89 90 V V V V V Eigenvalues -- 2.02706 2.05892 2.07449 2.09482 2.15018 1 1 C 1S -0.00142 0.00026 0.08119 -0.00841 -0.00351 2 2S 0.03823 0.02153 0.86440 -0.44865 0.13711 3 2PX 0.06308 -0.02448 -0.08572 0.01286 -0.08130 4 2PY -0.08790 -0.11392 -0.06040 -0.27188 -0.01505 5 2PZ 0.15984 -0.09206 0.03213 0.00002 -0.01462 6 3S -0.17855 -0.24460 -3.58087 0.20111 -0.08357 7 3PX 0.18769 0.04412 0.53865 -0.12293 0.29790 8 3PY 0.13788 0.19284 -0.71826 0.49236 0.03175 9 3PZ 0.08399 -0.33407 -0.19947 0.03960 0.31208 10 4XX -0.10607 -0.37042 0.23887 -0.12687 -0.21543 11 4YY 0.16227 0.20402 -0.06840 0.55101 0.00065 12 4ZZ -0.12132 0.10519 -0.13263 -0.54366 0.18670 13 4XY -0.27494 0.04450 -0.06194 0.05995 0.02817 14 4XZ 0.32382 0.12320 -0.10343 -0.23727 -0.06251 15 4YZ -0.41989 0.45161 0.04936 -0.02344 0.02672 16 2 H 1S -0.43249 0.26485 0.32337 0.23973 -0.05247 17 2S 0.11912 0.07896 0.17831 -0.03864 -0.10406 18 3 H 1S 0.32827 -0.40293 0.33717 0.24189 -0.00034 19 2S -0.04438 0.02916 0.21149 -0.04521 0.10088 20 4 C 1S -0.00158 -0.00064 -0.08120 -0.00851 0.00348 21 2S 0.03613 0.01134 -0.86425 -0.44920 -0.13815 22 2PX 0.06367 -0.02286 0.08552 0.01377 0.08125 23 2PY 0.08733 0.11337 -0.06263 0.27179 -0.01503 24 2PZ 0.15974 -0.09224 -0.03120 0.00009 0.01467 25 3S -0.17063 -0.20364 3.58434 0.20458 0.08472 26 3PX 0.18552 0.03710 -0.54247 -0.12466 -0.29827 27 3PY -0.14031 -0.20098 -0.71303 -0.49258 0.03260 28 3PZ 0.08500 -0.33397 0.20332 0.04064 -0.31168 29 4XX -0.10447 -0.37376 -0.23378 -0.12764 0.21595 30 4YY 0.16017 0.20552 0.06512 0.55145 -0.00017 31 4ZZ -0.12085 0.10665 0.13176 -0.54343 -0.18781 32 4XY 0.27602 -0.04258 -0.06072 -0.05700 0.02692 33 4XZ 0.32554 0.12211 0.10105 -0.23683 0.06195 34 4YZ 0.41882 -0.45109 0.05399 0.02498 0.02699 35 5 H 1S 0.32781 -0.40702 -0.33250 0.24161 0.00116 36 2S -0.04473 0.02579 -0.21167 -0.04501 -0.10107 37 6 H 1S -0.43304 0.26145 -0.32601 0.23923 0.05281 38 2S 0.11861 0.07738 -0.17955 -0.03929 0.10380 39 7 C 1S -0.01758 -0.01920 -0.02031 0.00629 0.01003 40 2S -0.23902 -0.27206 -0.33424 0.14843 0.14409 41 2PX -0.05823 -0.07422 -0.08142 0.00893 0.04438 42 2PY -0.00470 -0.00839 0.08078 0.01739 0.00198 43 2PZ -0.02447 -0.03037 -0.04039 -0.02241 -0.03256 44 3S 0.93027 1.04010 1.32723 -0.34413 -0.96060 45 3PX 0.00104 0.09590 0.34949 0.03215 0.08073 46 3PY 0.25464 0.25814 0.77106 -0.15584 -1.00186 47 3PZ -0.15772 -0.21691 -0.18835 0.05273 -0.39249 48 4XX 0.07014 0.14046 0.35124 -0.03082 0.09015 49 4YY 0.01679 0.06584 -0.34159 -0.03687 0.22715 50 4ZZ -0.06886 -0.19474 0.04899 0.05200 -0.34254 51 4XY 0.09198 0.18650 0.19739 -0.10575 -0.01229 52 4XZ -0.06227 -0.02464 -0.26608 -0.07542 -0.20525 53 4YZ -0.04331 -0.12227 -0.27144 0.03757 -0.35047 54 8 H 1S -0.01526 0.03213 -0.05166 0.04466 0.61590 55 2S -0.12794 -0.07689 -0.07310 0.01357 0.12412 56 9 H 1S -0.04583 -0.06739 0.31399 -0.01772 -0.24956 57 2S -0.00127 -0.02351 0.01395 0.03941 -0.27680 58 10 C 1S 0.01843 0.02185 0.01391 -0.00310 -0.00307 59 2S 0.22981 0.32093 0.19668 0.01172 -0.47565 60 2PX 0.02616 0.04482 0.02263 0.01268 -0.06104 61 2PY 0.11009 0.10853 0.08478 -0.02145 -0.21612 62 2PZ 0.04162 0.00650 0.05371 -0.02156 -0.10338 63 3S -0.66698 -0.81192 -1.56213 0.19198 1.79023 64 3PX -0.21427 -0.31127 -0.48221 -0.01132 0.74888 65 3PY 0.00621 0.00428 -0.66523 -0.05403 0.73161 66 3PZ -0.20644 -0.15867 -0.49697 0.04728 0.74972 67 4XX 0.13488 0.02740 -0.01410 -0.08897 0.06389 68 4YY -0.17328 -0.16062 0.02391 0.03531 -0.23219 69 4ZZ 0.12247 0.20153 -0.00764 0.03739 0.21853 70 4XY -0.01748 -0.02306 -0.00846 0.03789 0.30783 71 4XZ -0.24321 -0.20026 -0.24850 0.09160 0.10781 72 4YZ -0.00756 0.01293 -0.09982 0.06371 -0.13270 73 11 H 1S 0.09499 0.06612 0.12302 -0.10196 -0.06517 74 2S -0.05083 -0.01761 -0.27611 0.00859 0.34822 75 12 C 1S 0.01841 0.02169 -0.01423 -0.00312 0.00300 76 2S 0.22967 0.31924 -0.20141 0.01070 0.47469 77 2PX 0.02562 0.04427 -0.02301 0.01265 0.06003 78 2PY -0.11015 -0.10780 0.08647 0.02185 -0.21590 79 2PZ 0.04154 0.00606 -0.05393 -0.02185 0.10335 80 3S -0.66535 -0.79532 1.57395 0.19668 -1.78725 81 3PX -0.21411 -0.30722 0.48428 -0.00903 -0.74496 82 3PY -0.00621 -0.01228 -0.66721 0.05267 0.73476 83 3PZ -0.20622 -0.15379 0.49984 0.04914 -0.74925 84 4XX 0.13494 0.02758 0.01347 -0.08903 -0.06230 85 4YY -0.17342 -0.16058 -0.02171 0.03512 0.23071 86 4ZZ 0.12243 0.20141 0.00512 0.03769 -0.21887 87 4XY 0.01628 0.02239 -0.00903 -0.03801 0.30905 88 4XZ -0.24266 -0.19751 0.25106 0.09186 -0.10759 89 4YZ 0.00833 -0.01371 -0.10069 -0.06378 -0.13244 90 13 C 1S -0.01756 -0.01908 0.02063 0.00636 -0.00994 91 2S -0.23824 -0.26924 0.33856 0.14937 -0.14305 92 2PX -0.05802 -0.07325 0.08271 0.00905 -0.04426 93 2PY 0.00503 0.00980 0.08034 -0.01733 0.00214 94 2PZ -0.02438 -0.02977 0.04078 -0.02245 0.03252 95 3S 0.92824 1.02917 -1.34392 -0.34836 0.95649 96 3PX -0.00107 0.09095 -0.34806 0.03253 -0.08475 97 3PY -0.25359 -0.25051 0.77640 0.15824 -1.00075 98 3PZ -0.15740 -0.21485 0.19127 0.05239 0.39352 99 4XX 0.06859 0.13438 -0.35175 -0.03006 -0.09053 100 4YY 0.01780 0.07165 0.33938 -0.03694 -0.22760 101 4ZZ -0.06857 -0.19515 -0.04645 0.05115 0.34337 102 4XY -0.09141 -0.18486 0.20268 0.10605 -0.01242 103 4XZ -0.06140 -0.02014 0.26551 -0.07582 0.20331 104 4YZ 0.04285 0.11791 -0.27377 -0.03678 -0.35103 105 14 H 1S -0.04629 -0.07180 -0.31287 -0.01832 0.25006 106 2S -0.00117 -0.02355 -0.01354 0.03911 0.27706 107 15 H 1S 0.09470 0.06470 -0.12404 -0.10224 0.06470 108 2S -0.05065 -0.01433 0.27670 0.00943 -0.34810 109 16 H 1S -0.01550 0.03142 0.05165 0.04599 -0.61564 110 2S -0.12764 -0.07612 0.07453 0.01401 -0.12403 91 92 93 94 95 V V V V V Eigenvalues -- 2.20919 2.21856 2.23708 2.28199 2.29103 1 1 C 1S -0.01711 0.00892 -0.01345 -0.00020 -0.01848 2 2S -0.04778 0.12195 -0.25299 0.07047 -0.11848 3 2PX 0.00436 -0.01068 0.02302 -0.04169 -0.05394 4 2PY -0.02399 -0.01031 0.08632 -0.00573 0.08341 5 2PZ 0.00170 0.00961 -0.00553 -0.01103 -0.01209 6 3S 0.42414 -0.22222 1.07070 -0.04547 0.89798 7 3PX 0.15371 0.16824 -0.41445 0.03197 -0.31430 8 3PY 0.08313 -0.00434 0.36300 0.00733 0.30445 9 3PZ -0.13030 0.03960 0.12401 0.07132 0.45954 10 4XX -0.16308 -0.17567 0.25233 0.00146 0.19643 11 4YY -0.00430 0.04790 0.06132 -0.00507 0.07238 12 4ZZ 0.14364 0.14485 -0.26151 -0.00847 -0.28384 13 4XY 0.25731 -0.08907 0.05331 -0.00727 -0.26834 14 4XZ 0.33532 0.09548 -0.27006 -0.02534 -0.28842 15 4YZ -0.10283 -0.05481 -0.01561 0.00113 0.15544 16 2 H 1S -0.15953 -0.12002 0.11974 0.01721 0.07583 17 2S -0.01870 0.02753 -0.04598 -0.01954 -0.14775 18 3 H 1S -0.15915 0.00412 0.09499 0.02691 0.13166 19 2S 0.00804 0.04601 -0.01474 0.05632 0.09073 20 4 C 1S 0.01716 0.00877 0.01352 -0.00018 0.01849 21 2S 0.04857 0.12041 0.25397 0.07081 0.11868 22 2PX -0.00459 -0.01054 -0.02269 -0.04195 0.05416 23 2PY -0.02390 0.01011 0.08638 0.00571 0.08326 24 2PZ -0.00179 0.00954 0.00562 -0.01110 0.01217 25 3S -0.42545 -0.21456 -1.07266 -0.04536 -0.89825 26 3PX -0.15236 0.16746 0.41695 0.03146 0.31583 27 3PY 0.08377 0.00147 0.36146 -0.00796 0.30350 28 3PZ 0.13058 0.03989 -0.12382 0.07321 -0.45910 29 4XX 0.16364 -0.17504 -0.25296 0.00260 -0.19853 30 4YY 0.00300 0.04749 -0.06152 -0.00499 -0.07059 31 4ZZ -0.14282 0.14485 0.26239 -0.00973 0.28413 32 4XY 0.25708 0.08793 0.05443 0.00791 -0.26780 33 4XZ -0.33504 0.09622 0.27059 -0.02661 0.28877 34 4YZ -0.10139 0.05522 -0.01670 -0.00144 0.15423 35 5 H 1S 0.15880 0.00365 -0.09507 0.02790 -0.13143 36 2S -0.00761 0.04613 0.01506 0.05691 -0.09065 37 6 H 1S 0.15908 -0.12043 -0.12029 0.01782 -0.07599 38 2S 0.01871 0.02697 0.04628 -0.02007 0.14780 39 7 C 1S 0.01582 0.01605 0.04251 0.01231 0.02726 40 2S 0.25393 -0.02555 0.57327 0.07628 0.37592 41 2PX -0.06328 -0.00167 0.00059 -0.02716 0.04055 42 2PY 0.08180 0.00894 0.10237 -0.01654 0.05628 43 2PZ -0.08235 0.00004 -0.06573 -0.00409 0.01453 44 3S -0.03748 -0.44355 -1.28682 -0.42859 -1.38098 45 3PX 0.18522 0.18032 0.11272 -0.12547 -0.03589 46 3PY -0.06435 0.10150 -0.83867 -0.05571 -0.97679 47 3PZ 0.32691 -0.15202 0.09292 0.10884 0.27162 48 4XX 0.00994 0.19884 -0.30084 0.63276 -0.01800 49 4YY 0.08549 -0.28059 0.25905 -0.23812 0.05959 50 4ZZ -0.03284 0.10789 0.08569 -0.39736 -0.04067 51 4XY 0.20460 0.06247 0.15168 -0.17585 -0.11839 52 4XZ -0.32673 -0.23449 -0.23125 -0.03751 -0.08201 53 4YZ 0.28735 -0.48548 0.02990 0.09750 0.35651 54 8 H 1S -0.05503 0.24095 0.20325 0.21820 0.10080 55 2S -0.10628 0.00918 0.13669 -0.03410 0.07618 56 9 H 1S -0.05576 0.30924 -0.18198 0.13963 -0.14760 57 2S 0.01746 0.00848 -0.13216 0.02088 -0.19333 58 10 C 1S 0.01385 -0.01589 0.00584 -0.00536 -0.01224 59 2S 0.43905 -0.44397 0.20869 -0.15668 -0.02073 60 2PX 0.21512 -0.10844 0.13151 -0.00540 0.11459 61 2PY -0.06225 -0.12286 -0.15689 0.02763 -0.02711 62 2PZ 0.17825 -0.05626 0.12596 -0.12472 0.02316 63 3S -0.79004 0.58946 0.39765 0.25970 1.45543 64 3PX -0.30318 0.13080 -0.22441 0.25282 0.73142 65 3PY -0.44342 0.00173 -0.11825 -0.01401 0.43346 66 3PZ -0.48636 0.17423 0.17550 0.03827 0.37275 67 4XX 0.10018 -0.31655 -0.30563 0.41869 0.25537 68 4YY 0.08434 0.28744 -0.06350 -0.06574 0.03519 69 4ZZ -0.09192 -0.01239 0.40605 -0.32845 -0.24607 70 4XY 0.21186 0.02902 -0.08253 -0.11067 0.36737 71 4XZ -0.23598 0.19254 -0.04448 0.11138 0.01420 72 4YZ 0.01579 -0.01449 0.27145 0.23510 -0.23521 73 11 H 1S -0.00524 -0.09434 -0.15230 -0.07697 0.05198 74 2S -0.18107 0.01257 -0.01690 0.08093 0.20349 75 12 C 1S -0.01396 -0.01579 -0.00587 -0.00545 0.01221 76 2S -0.44209 -0.44062 -0.21021 -0.15775 0.01987 77 2PX -0.21606 -0.10580 -0.13265 -0.00539 -0.11478 78 2PY -0.06047 0.12465 -0.15594 -0.02786 -0.02673 79 2PZ -0.17859 -0.05456 -0.12602 -0.12498 -0.02383 80 3S 0.79438 0.58947 -0.39644 0.26773 -1.45411 81 3PX 0.30221 0.12912 0.22366 0.25739 -0.72849 82 3PY -0.44451 -0.00014 -0.11930 0.01006 0.43638 83 3PZ 0.48776 0.17291 -0.17512 0.04038 -0.37270 84 4XX -0.10120 -0.31723 0.30299 0.42123 -0.25103 85 4YY -0.08372 0.28777 0.06547 -0.06625 -0.03798 86 4ZZ 0.09201 -0.01108 -0.40549 -0.33031 0.24464 87 4XY 0.21172 -0.02783 -0.08414 0.10661 0.36880 88 4XZ 0.23742 0.19074 0.04606 0.11086 -0.01473 89 4YZ 0.01511 0.01262 0.27151 -0.23404 -0.23632 90 13 C 1S -0.01569 0.01637 -0.04251 0.01235 -0.02720 91 2S -0.25409 -0.02073 -0.57367 0.07685 -0.37550 92 2PX 0.06363 -0.00202 -0.00025 -0.02683 -0.04048 93 2PY 0.08154 -0.01003 0.10218 0.01663 0.05646 94 2PZ 0.08240 -0.00080 0.06558 -0.00392 -0.01465 95 3S 0.03395 -0.45162 1.28724 -0.43302 1.37906 96 3PX -0.18405 0.18193 -0.11488 -0.12548 0.03159 97 3PY -0.06430 -0.09598 -0.83915 0.05951 -0.97672 98 3PZ -0.32793 -0.14962 -0.09404 0.10988 -0.27121 99 4XX -0.00755 0.19721 0.30193 0.63443 0.02034 100 4YY -0.08866 -0.27794 -0.26132 -0.23936 -0.05999 101 4ZZ 0.03390 0.10745 -0.08446 -0.39780 0.03870 102 4XY 0.20373 -0.06685 0.14848 0.17278 -0.11804 103 4XZ 0.32619 -0.23603 0.23028 -0.03733 0.08299 104 4YZ 0.28944 0.48431 0.03158 -0.09891 0.35614 105 14 H 1S 0.05788 0.30757 0.18327 0.13911 0.14841 106 2S -0.01736 0.00746 0.13204 0.02020 0.19338 107 15 H 1S 0.00454 -0.09504 0.15204 -0.07648 -0.05249 108 2S 0.18114 0.01182 0.01671 0.08217 -0.20308 109 16 H 1S 0.05665 0.24210 -0.20256 0.21837 -0.09947 110 2S 0.10640 0.00938 -0.13668 -0.03400 -0.07637 96 97 98 99 100 V V V V V Eigenvalues -- 2.45365 2.54454 2.57893 2.61869 2.61963 1 1 C 1S 0.02371 -0.00013 -0.02931 0.00404 -0.01276 2 2S 0.37159 0.02932 -0.10282 0.05166 0.04434 3 2PX -0.00680 -0.02663 -0.00011 -0.02825 -0.05682 4 2PY 0.05999 -0.01628 0.10411 0.00049 0.06091 5 2PZ -0.01807 -0.00776 0.01618 -0.00423 -0.00084 6 3S -1.19433 -0.04498 1.02160 -0.05979 0.38637 7 3PX 0.42515 0.04323 -0.25872 0.06530 0.04035 8 3PY -0.33946 0.07342 0.44486 -0.00159 0.09183 9 3PZ 0.03710 0.09409 -0.01712 -0.00257 0.28528 10 4XX 0.13345 -0.00733 -0.03661 -0.00127 -0.06423 11 4YY 0.03166 -0.00145 0.15995 0.01327 0.08985 12 4ZZ -0.22064 0.00307 -0.15124 -0.00117 -0.04103 13 4XY 0.71439 -0.03503 -0.19413 -0.01887 0.04326 14 4XZ -0.23804 -0.04116 0.02848 0.04465 -0.07360 15 4YZ -0.24487 -0.01934 -0.12812 0.02456 0.08231 16 2 H 1S 0.26222 -0.00200 -0.11141 0.00784 0.01960 17 2S -0.11711 -0.05046 0.12641 -0.07393 -0.15530 18 3 H 1S 0.28344 0.04859 0.02904 -0.00312 0.00727 19 2S 0.01113 0.04659 -0.03963 0.03713 0.08514 20 4 C 1S -0.02371 -0.00017 0.02931 0.00383 0.01281 21 2S -0.37170 0.02858 0.10296 0.05211 -0.04347 22 2PX 0.00704 -0.02655 0.00049 -0.02941 0.05649 23 2PY 0.05998 0.01647 0.10410 -0.00118 0.06069 24 2PZ 0.01810 -0.00774 -0.01613 -0.00426 0.00082 25 3S 1.19445 -0.04238 -1.02174 -0.05244 -0.38707 26 3PX -0.42649 0.04215 0.26058 0.06594 -0.03877 27 3PY -0.33780 -0.07457 0.44389 0.00009 0.09224 28 3PZ -0.03734 0.09421 0.01755 0.00332 -0.28528 29 4XX -0.12883 -0.00724 0.03526 -0.00222 0.06450 30 4YY -0.03612 -0.00172 -0.15856 0.01437 -0.08997 31 4ZZ 0.22052 0.00345 0.15113 -0.00140 0.04099 32 4XY 0.71471 0.03602 -0.19499 0.01832 0.04285 33 4XZ 0.23736 -0.04078 -0.02916 0.04326 0.07471 34 4YZ -0.24600 0.01914 -0.12814 -0.02667 0.08145 35 5 H 1S -0.28356 0.04814 -0.02897 -0.00324 -0.00733 36 2S -0.01108 0.04666 0.03970 0.03889 -0.08455 37 6 H 1S -0.26214 -0.00240 0.11134 0.00810 -0.01941 38 2S 0.11713 -0.05028 -0.12649 -0.07719 0.15373 39 7 C 1S -0.01086 0.02386 -0.00487 0.04829 0.04668 40 2S -0.04272 -0.06328 0.21856 -0.10744 0.28959 41 2PX 0.04894 0.14152 -0.10025 0.22139 0.11817 42 2PY -0.04064 -0.10166 0.07730 -0.20803 -0.04489 43 2PZ 0.02078 0.10895 -0.04391 0.21693 0.11151 44 3S -0.29977 -0.57980 0.23888 -1.30754 -2.44230 45 3PX 0.03683 0.19870 -0.27242 0.59923 0.32148 46 3PY -0.03525 -0.53783 -0.12471 -0.24893 -1.22110 47 3PZ 0.00293 0.03422 -0.05480 0.56415 0.27318 48 4XX 0.06507 -0.11463 0.23753 0.02532 0.35671 49 4YY 0.02950 0.56744 0.10649 -0.23663 -0.18298 50 4ZZ -0.10420 -0.43266 -0.43382 0.25730 -0.16767 51 4XY -0.07965 0.04860 -0.21695 0.52268 0.15781 52 4XZ 0.13124 -0.48407 -0.00812 -0.31753 -0.23120 53 4YZ 0.01228 0.10798 0.04339 0.42768 0.14015 54 8 H 1S 0.00243 0.33619 0.21723 -0.20835 0.30910 55 2S 0.09399 -0.00427 -0.07977 -0.00953 0.14896 56 9 H 1S -0.03179 -0.37706 -0.13465 0.19704 0.09993 57 2S 0.05832 -0.03580 -0.04863 -0.03500 -0.23513 58 10 C 1S -0.00679 -0.02520 0.05869 -0.03773 -0.08919 59 2S -0.35952 -0.04829 0.15361 0.11375 -0.40844 60 2PX -0.08478 0.19171 -0.01266 0.24775 0.06887 61 2PY 0.02769 -0.31132 -0.21770 -0.12566 0.13245 62 2PZ -0.06929 0.13418 -0.01925 0.23950 0.04719 63 3S 0.94140 0.59003 -1.76871 1.29406 4.38014 64 3PX 0.57348 0.28739 -0.28089 0.45023 1.28090 65 3PY 0.28098 0.13277 -0.57852 -0.50766 1.26336 66 3PZ 0.32634 0.29788 -0.25192 0.39627 1.24324 67 4XX 0.20665 -0.05574 0.46817 0.16099 0.00051 68 4YY -0.01137 0.27362 -0.41825 -0.19790 0.35647 69 4ZZ -0.12765 -0.24349 -0.03834 0.14050 -0.32981 70 4XY 0.02027 -0.31013 -0.35443 -0.22148 -0.07177 71 4XZ -0.01212 0.02680 -0.32128 0.51727 0.53052 72 4YZ -0.05930 -0.23545 0.31617 -0.22658 0.44086 73 11 H 1S 0.07339 0.20620 0.14563 -0.12475 -0.26169 74 2S 0.14154 0.04587 -0.11102 0.10304 0.54226 75 12 C 1S 0.00683 -0.02521 -0.05871 -0.03957 0.08837 76 2S 0.35898 -0.04809 -0.15355 0.10534 0.41075 77 2PX 0.08445 0.19304 0.01195 0.24959 -0.06302 78 2PY 0.02707 0.31059 -0.21749 0.12198 0.13550 79 2PZ 0.06883 0.13420 0.01940 0.24045 -0.04217 80 3S -0.94205 0.59060 1.76895 1.38414 -4.35192 81 3PX -0.57223 0.28678 0.27861 0.47840 -1.26574 82 3PY 0.28285 -0.13422 -0.57973 0.47986 1.27841 83 3PZ -0.32665 0.29822 0.25216 0.42190 -1.23491 84 4XX -0.20612 -0.05328 -0.47078 0.16232 0.00245 85 4YY 0.01110 0.27146 0.42106 -0.19211 -0.35971 86 4ZZ 0.12745 -0.24389 0.03807 0.13384 0.33215 87 4XY 0.02089 0.31207 -0.34993 0.22132 -0.06875 88 4XZ 0.01168 0.02776 0.32249 0.52899 -0.51791 89 4YZ -0.05998 0.23468 0.31501 0.21535 0.44778 90 13 C 1S 0.01080 0.02389 0.00488 0.04925 -0.04565 91 2S 0.04310 -0.06286 -0.21872 -0.10125 -0.29169 92 2PX -0.04943 0.14181 0.10070 0.22455 -0.11360 93 2PY -0.04069 0.10098 0.07698 0.20799 -0.04008 94 2PZ -0.02105 0.10898 0.04404 0.21914 -0.10694 95 3S 0.30013 -0.58073 -0.23886 -1.35796 2.41400 96 3PX -0.03757 0.20073 0.27203 0.60682 -0.31385 97 3PY -0.03544 0.53803 -0.12539 0.27189 -1.21394 98 3PZ -0.00311 0.03416 0.05474 0.56989 -0.26124 99 4XX -0.06460 -0.11429 -0.23921 0.02908 -0.35526 100 4YY -0.02995 0.56777 -0.10434 -0.23681 0.17744 101 4ZZ 0.10393 -0.43339 0.43342 0.25382 0.17269 102 4XY -0.07903 -0.04541 -0.21627 -0.52709 0.14952 103 4XZ -0.13066 -0.48460 0.00769 -0.32404 0.22460 104 4YZ 0.01319 -0.10635 0.04333 -0.42921 0.13034 105 14 H 1S 0.03233 -0.37716 0.13422 0.19907 -0.09610 106 2S -0.05835 -0.03609 0.04856 -0.03994 0.23431 107 15 H 1S -0.07362 0.20617 -0.14541 -0.13018 0.25920 108 2S -0.14134 0.04598 0.11097 0.11417 -0.53996 109 16 H 1S -0.00230 0.33660 -0.21695 -0.20190 -0.31304 110 2S -0.09402 -0.00429 0.07979 -0.00645 -0.14915 101 102 103 104 105 V V V V V Eigenvalues -- 2.70348 2.71676 2.87640 3.05730 4.14063 1 1 C 1S -0.03889 0.04611 -0.00671 -0.00401 -0.19332 2 2S 0.28354 -0.18823 -0.13449 -0.01019 1.25969 3 2PX -0.03138 -0.03816 0.01524 -0.03222 0.00021 4 2PY 0.41288 -0.44172 0.01285 0.01264 0.06486 5 2PZ -0.04016 -0.05843 -0.02815 -0.02216 -0.01271 6 3S 0.85553 -1.25336 0.45931 0.29204 0.62076 7 3PX 0.40609 0.16484 -0.03979 0.13552 0.04792 8 3PY 0.77769 -1.02919 0.16782 0.16643 -0.10010 9 3PZ 0.44806 0.74412 0.28032 0.31697 0.04208 10 4XX -0.30751 0.51010 0.00418 -0.01418 -0.76715 11 4YY 0.70384 -0.76955 0.03339 0.04131 -0.71029 12 4ZZ -0.45811 0.29414 0.00184 -0.01623 -0.75145 13 4XY -0.20921 -0.18463 -0.06724 -0.02015 0.00327 14 4XZ 0.11042 0.05252 -0.01907 -0.01180 -0.01654 15 4YZ -0.58132 -0.57415 -0.12077 -0.04842 -0.01530 16 2 H 1S -0.30781 -0.39127 -0.12036 -0.06379 0.06066 17 2S -0.01833 -0.22730 0.00182 -0.13247 -0.23136 18 3 H 1S 0.41353 0.36173 0.06478 0.07067 0.09293 19 2S 0.10749 0.03550 0.04518 0.10307 -0.20564 20 4 C 1S 0.03887 -0.04612 0.00672 0.00400 -0.19334 21 2S -0.28369 0.18822 0.13447 0.01007 1.25976 22 2PX 0.03302 0.03650 -0.01518 0.03228 0.00000 23 2PY 0.41272 -0.44191 0.01289 0.01251 -0.06484 24 2PZ 0.04043 0.05818 0.02815 0.02218 -0.01275 25 3S -0.85507 1.25343 -0.45934 -0.29176 0.62100 26 3PX -0.40318 -0.16863 0.04051 -0.13491 0.04826 27 3PY 0.77968 -1.02800 0.16783 0.16723 0.09964 28 3PZ -0.44765 -0.74486 -0.28025 -0.31693 0.04207 29 4XX 0.30620 -0.51131 -0.00463 0.01406 -0.76723 30 4YY -0.70186 0.77136 -0.03278 -0.04111 -0.71037 31 4ZZ 0.45743 -0.29476 -0.00194 0.01615 -0.75154 32 4XY -0.21353 -0.17877 -0.06731 -0.02039 -0.00301 33 4XZ -0.11290 -0.05493 0.01859 0.01157 -0.01648 34 4YZ -0.58168 -0.57324 -0.12088 -0.04852 0.01538 35 5 H 1S -0.41354 -0.36175 -0.06477 -0.07069 0.09290 36 2S -0.10756 -0.03559 -0.04519 -0.10315 -0.20560 37 6 H 1S 0.30772 0.39126 0.12034 0.06380 0.06067 38 2S 0.01835 0.22726 -0.00182 0.13245 -0.23129 39 7 C 1S -0.00570 0.01912 -0.02851 0.02928 -0.10996 40 2S -0.26989 0.23552 0.20841 -0.09223 0.75477 41 2PX 0.02434 0.09958 -0.21123 0.23284 -0.08378 42 2PY -0.06630 0.00690 0.22061 -0.08377 0.05391 43 2PZ 0.04504 0.05082 -0.18922 0.20884 -0.04553 44 3S 0.33808 -1.19763 1.05659 -1.21673 0.14596 45 3PX 0.09510 -0.08394 -0.64865 0.30632 0.05399 46 3PY 0.12212 -0.61026 0.02890 -0.71936 -0.13243 47 3PZ -0.16959 0.02729 -0.66363 0.10666 0.02547 48 4XX -0.02620 -0.00597 0.00400 -0.15886 -0.38823 49 4YY -0.07726 -0.03710 0.12643 0.41640 -0.44052 50 4ZZ 0.16965 -0.00365 -0.13373 -0.24792 -0.40769 51 4XY 0.06992 0.04585 -0.39089 0.04758 -0.03954 52 4XZ -0.03185 -0.05382 0.20078 -0.40591 0.03672 53 4YZ -0.02428 0.03803 -0.34546 0.05384 -0.04478 54 8 H 1S -0.08022 0.14132 0.17428 0.24987 0.06576 55 2S -0.00551 0.16377 0.18404 0.00083 -0.08267 56 9 H 1S 0.02160 0.02889 -0.12592 -0.22793 0.04811 57 2S 0.03706 -0.17231 0.00830 -0.08536 -0.14638 58 10 C 1S -0.00922 -0.02443 -0.00406 -0.06889 -0.25013 59 2S -0.15619 -0.25601 -0.00129 0.08720 1.62363 60 2PX -0.01794 0.01265 -0.16796 0.07335 -0.01722 61 2PY -0.01329 -0.02923 0.47980 0.11282 0.05090 62 2PZ 0.00621 0.01842 -0.15972 0.05186 0.00242 63 3S 0.39272 1.66248 0.32891 2.19701 0.64673 64 3PX 0.06638 0.66333 -0.62542 0.72479 0.03126 65 3PY 0.27743 0.47203 1.55658 0.44808 -0.02187 66 3PZ 0.07083 0.47075 -0.51897 0.79239 0.01185 67 4XX -0.05438 0.08483 -0.39210 -0.23552 -0.98741 68 4YY 0.01052 -0.02543 0.77620 0.46941 -0.89419 69 4ZZ 0.09571 -0.02242 -0.33865 -0.36893 -0.97080 70 4XY 0.10558 0.03121 0.32006 -0.60159 -0.00281 71 4XZ 0.13743 0.14320 -0.43246 0.05929 -0.00625 72 4YZ -0.08084 0.00580 0.32119 -0.53280 -0.00050 73 11 H 1S -0.06002 -0.04414 0.02262 0.32434 0.10446 74 2S 0.07126 0.20908 0.01633 0.08444 -0.19118 75 12 C 1S 0.00925 0.02441 0.00406 0.06888 -0.25023 76 2S 0.15601 0.25577 0.00122 -0.08715 1.62441 77 2PX 0.01766 -0.01267 0.16982 -0.07283 -0.01739 78 2PY -0.01352 -0.02905 0.47914 0.11318 -0.05071 79 2PZ -0.00637 -0.01832 0.15962 -0.05189 0.00245 80 3S -0.39339 -1.66121 -0.32901 -2.19688 0.64661 81 3PX -0.06543 -0.66085 0.63166 -0.72281 0.03112 82 3PY 0.27748 0.47487 1.55404 0.45085 0.02167 83 3PZ -0.07117 -0.47062 0.51876 -0.79254 0.01175 84 4XX 0.05513 -0.08439 0.39420 0.23128 -0.98780 85 4YY -0.01125 0.02523 -0.77829 -0.46528 -0.89473 86 4ZZ -0.09574 0.02232 0.33860 0.36898 -0.97119 87 4XY 0.10505 0.03181 0.31461 -0.60479 0.00329 88 4XZ -0.13801 -0.14295 0.43365 -0.06138 -0.00621 89 4YZ -0.08047 0.00645 0.31967 -0.53244 0.00054 90 13 C 1S 0.00568 -0.01911 0.02851 -0.02929 -0.11014 91 2S 0.27003 -0.23526 -0.20833 0.09232 0.75560 92 2PX -0.02475 -0.09942 0.21205 -0.23310 -0.08403 93 2PY -0.06633 0.00740 0.21974 -0.08284 -0.05355 94 2PZ -0.04517 -0.05077 0.18916 -0.20885 -0.04553 95 3S -0.33774 1.19634 -1.05645 1.21650 0.14704 96 3PX -0.09520 0.08186 0.64857 -0.30927 0.05455 97 3PY 0.12218 -0.61040 0.02643 -0.71807 0.13204 98 3PZ 0.16943 -0.02660 0.66376 -0.10654 0.02537 99 4XX 0.02665 0.00643 -0.00662 0.15896 -0.38855 100 4YY 0.07678 0.03651 -0.12374 -0.41665 -0.44142 101 4ZZ -0.16959 0.00353 0.13366 0.24796 -0.40833 102 4XY 0.07041 0.04576 -0.39131 0.04500 0.03927 103 4XZ 0.03226 0.05377 -0.20218 0.40602 0.03689 104 4YZ -0.02417 0.03770 -0.34464 0.05236 0.04467 105 14 H 1S -0.02154 -0.02867 0.12587 0.22790 0.04815 106 2S -0.03702 0.17241 -0.00830 0.08536 -0.14650 107 15 H 1S 0.06003 0.04407 -0.02259 -0.32432 0.10452 108 2S -0.07131 -0.20901 -0.01634 -0.08444 -0.19127 109 16 H 1S 0.08019 -0.14127 -0.17421 -0.24976 0.06579 110 2S 0.00553 -0.16387 -0.18403 -0.00088 -0.08288 106 107 108 109 110 V V V V V Eigenvalues -- 4.23925 4.28201 4.31149 4.44567 4.54434 1 1 C 1S -0.28679 0.07258 0.10000 0.35920 -0.01265 2 2S 1.60528 -0.29296 -0.81093 -1.63069 0.19476 3 2PX 0.05015 0.02125 -0.00807 -0.04822 0.04104 4 2PY 0.06919 -0.01456 0.09467 0.24603 -0.01717 5 2PZ -0.00159 0.00031 0.01897 0.01010 0.01063 6 3S 1.16191 -0.55098 -0.14092 -3.17233 -0.16603 7 3PX -0.16038 0.09815 -0.31934 0.47003 0.05014 8 3PY -0.14945 0.14212 -0.03200 -0.25559 0.17885 9 3PZ -0.01615 -0.07698 -0.02825 -0.09801 -0.31804 10 4XX -1.04002 0.21306 0.46631 1.20161 -0.10980 11 4YY -1.00093 0.22441 0.54933 1.65301 -0.08642 12 4ZZ -1.10477 0.24801 0.43613 1.24213 -0.09160 13 4XY 0.02361 -0.02363 -0.00011 0.02009 -0.02612 14 4XZ -0.01369 0.02580 -0.00603 0.02011 0.02863 15 4YZ 0.00716 0.01327 0.01405 -0.01481 0.02341 16 2 H 1S 0.09529 -0.00455 -0.04132 -0.01162 0.06259 17 2S -0.26335 0.14633 0.15771 0.38939 0.14593 18 3 H 1S 0.05822 -0.00895 -0.10724 0.02442 -0.01997 19 2S -0.31360 0.09076 0.11074 0.42583 -0.04145 20 4 C 1S -0.28687 0.07250 -0.09931 -0.35936 0.01267 21 2S 1.60619 -0.29302 0.80738 1.63125 -0.19470 22 2PX 0.04987 0.02134 0.00838 0.04914 -0.04118 23 2PY -0.06929 0.01452 0.09476 0.24585 -0.01698 24 2PZ -0.00164 0.00030 -0.01891 -0.00994 -0.01067 25 3S 1.16154 -0.54987 0.13751 3.17364 0.16594 26 3PX -0.15921 0.09715 0.31980 -0.47129 -0.04945 27 3PY 0.15021 -0.14219 -0.03369 -0.25367 0.17877 28 3PZ -0.01618 -0.07671 0.02817 0.09796 0.31833 29 4XX -1.04063 0.21318 -0.46390 -1.20194 0.10966 30 4YY -1.00129 0.22387 -0.54704 -1.65361 0.08662 31 4ZZ -1.10521 0.24781 -0.43352 -1.24273 0.09166 32 4XY -0.02344 0.02365 -0.00047 0.01808 -0.02619 33 4XZ -0.01370 0.02567 0.00613 -0.02020 -0.02854 34 4YZ -0.00698 -0.01336 0.01396 -0.01500 0.02352 35 5 H 1S 0.05842 -0.00901 0.10708 -0.02437 0.02003 36 2S -0.31382 0.09065 -0.10990 -0.42602 0.04162 37 6 H 1S 0.09534 -0.00464 0.04114 0.01161 -0.06259 38 2S -0.26353 0.14613 -0.15699 -0.38965 -0.14600 39 7 C 1S 0.02094 -0.33275 0.26915 -0.13734 -0.24582 40 2S -0.03310 1.87607 -1.27396 0.35861 1.14781 41 2PX 0.05910 0.07045 0.07734 0.01787 0.08649 42 2PY -0.04650 -0.07281 0.04480 -0.02528 -0.13488 43 2PZ 0.05411 0.09086 0.01090 -0.00213 0.11126 44 3S -0.02596 1.91378 -1.48590 1.31564 2.42795 45 3PX -0.19668 0.06434 -0.15534 0.28672 -0.01225 46 3PY 0.01137 0.07262 -0.27633 0.24443 0.56445 47 3PZ 0.00991 -0.11424 0.02307 -0.13145 -0.08873 48 4XX -0.03024 -1.29158 0.93413 -0.35564 -1.00031 49 4YY 0.04339 -1.30783 0.95762 -0.43318 -0.93811 50 4ZZ 0.02675 -1.30713 0.93424 -0.42580 -0.95322 51 4XY 0.02025 0.09796 -0.00548 0.05197 0.10908 52 4XZ -0.04286 -0.10671 -0.05865 -0.01283 -0.15094 53 4YZ 0.05894 0.05333 0.03737 -0.02289 0.08224 54 8 H 1S -0.00089 0.06920 -0.01046 -0.02960 -0.03351 55 2S 0.01549 -0.32033 0.38404 -0.20518 -0.44883 56 9 H 1S -0.00521 0.08630 -0.07330 0.00345 0.05111 57 2S 0.03458 -0.37906 0.16375 -0.13615 -0.15541 58 10 C 1S 0.21367 0.09973 0.21977 -0.07153 0.26757 59 2S -1.23346 -0.53716 -1.28175 0.29188 -1.44161 60 2PX 0.06654 0.12830 0.00492 -0.00287 0.13607 61 2PY -0.05406 -0.11561 0.18266 -0.05957 0.07910 62 2PZ 0.02343 0.12432 -0.02305 0.00763 0.12185 63 3S -0.73140 -0.80052 -0.83611 0.29952 -2.81429 64 3PX -0.09337 -0.15571 0.03216 -0.02427 -0.57477 65 3PY 0.03696 0.12575 -0.30753 0.20270 -0.36671 66 3PZ -0.02612 -0.11382 0.06130 -0.01999 -0.46734 67 4XX 0.80684 0.45846 0.80029 -0.20332 1.04585 68 4YY 0.74851 0.38077 1.00297 -0.29644 1.33243 69 4ZZ 0.85143 0.45171 0.79626 -0.23815 1.05830 70 4XY -0.01957 -0.10198 0.00583 -0.00204 -0.14503 71 4XZ 0.03105 0.08946 -0.05019 0.03442 0.11802 72 4YZ 0.00050 -0.10054 0.03228 -0.03880 -0.13173 73 11 H 1S -0.09598 -0.00727 -0.07222 0.02828 -0.07225 74 2S 0.18655 0.07156 0.14532 -0.04191 0.10272 75 12 C 1S 0.21332 0.10007 -0.21983 0.07147 -0.26760 76 2S -1.23108 -0.53927 1.28211 -0.29164 1.44175 77 2PX 0.06676 0.12871 -0.00410 0.00256 -0.13572 78 2PY 0.05413 0.11480 0.18278 -0.05958 0.07963 79 2PZ 0.02347 0.12426 0.02314 -0.00768 -0.12187 80 3S -0.73115 -0.80124 0.83562 -0.29883 2.81430 81 3PX -0.09397 -0.15598 -0.03353 0.02537 0.57321 82 3PY -0.03678 -0.12495 -0.30762 0.20264 -0.36891 83 3PZ -0.02651 -0.11362 -0.06136 0.02013 0.46742 84 4XX 0.80559 0.46036 -0.80038 0.20307 -1.04693 85 4YY 0.74662 0.38167 -1.00318 0.29625 -1.33152 86 4ZZ 0.85012 0.45295 -0.79645 0.23787 -1.05836 87 4XY 0.01931 0.10159 0.00499 -0.00166 -0.14636 88 4XZ 0.03110 0.08978 0.05039 -0.03460 -0.11851 89 4YZ -0.00057 0.10016 0.03229 -0.03871 -0.13121 90 13 C 1S 0.02049 -0.33231 -0.26960 0.13755 0.24582 91 2S -0.03103 1.87402 1.27601 -0.35964 -1.14773 92 2PX 0.05911 0.07083 -0.07709 -0.01807 -0.08700 93 2PY 0.04632 0.07245 0.04514 -0.02523 -0.13451 94 2PZ 0.05408 0.09089 -0.01084 0.00211 -0.11123 95 3S -0.02318 1.91115 1.48915 -1.31762 -2.42802 96 3PX -0.19660 0.06375 0.15474 -0.28600 0.01445 97 3PY -0.01136 -0.07223 -0.27701 0.24564 0.56427 98 3PZ 0.00972 -0.11423 -0.02340 0.13163 0.08862 99 4XX -0.03187 -1.29074 -0.93568 0.35677 1.00096 100 4YY 0.04191 -1.30559 -0.95925 0.43360 0.93734 101 4ZZ 0.02521 -1.30562 -0.93588 0.42654 0.95323 102 4XY -0.01996 -0.09798 -0.00572 0.05227 0.10878 103 4XZ -0.04302 -0.10699 0.05862 0.01277 0.15129 104 4YZ -0.05868 -0.05298 0.03715 -0.02287 0.08166 105 14 H 1S -0.00506 0.08614 0.07333 -0.00343 -0.05107 106 2S 0.03437 -0.37881 -0.16437 0.13644 0.15545 107 15 H 1S -0.09587 -0.00738 0.07234 -0.02827 0.07225 108 2S 0.18622 0.07186 -0.14540 0.04195 -0.10277 109 16 H 1S -0.00093 0.06921 0.01052 0.02962 0.03352 110 2S 0.01499 -0.31966 -0.38444 0.20534 0.44883 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05375 2 2S -0.06012 0.31578 3 2PX -0.00469 0.01163 0.34484 4 2PY -0.00016 0.00471 -0.00989 0.40848 5 2PZ 0.00270 -0.00753 0.02865 0.00582 0.40085 6 3S -0.17984 0.27974 -0.03715 -0.03195 0.01301 7 3PX 0.00530 -0.00171 0.22135 0.00697 -0.02626 8 3PY 0.00941 -0.02001 0.01933 0.14639 0.00161 9 3PZ -0.00275 0.00135 -0.03359 -0.00171 0.17673 10 4XX -0.01237 -0.01312 -0.00116 -0.00393 0.00613 11 4YY -0.01747 -0.00066 -0.00105 0.01087 0.00044 12 4ZZ -0.01895 0.00107 0.00137 -0.01627 -0.00639 13 4XY 0.00171 -0.00359 0.00015 0.00384 -0.00843 14 4XZ -0.00350 0.00754 0.00724 -0.00672 0.00374 15 4YZ -0.00070 0.00153 -0.00879 -0.00117 -0.01786 16 2 H 1S -0.05935 0.11416 0.13043 -0.12974 0.18761 17 2S -0.01141 0.03193 0.13030 -0.10144 0.16107 18 3 H 1S -0.05992 0.11691 -0.04212 -0.12887 -0.22553 19 2S -0.01253 0.03521 -0.02758 -0.09969 -0.19684 20 4 C 1S 0.01902 -0.03815 0.01246 -0.08153 -0.00478 21 2S -0.03815 0.06830 -0.02380 0.16438 0.00941 22 2PX 0.01277 -0.02443 0.19143 0.01669 -0.06346 23 2PY 0.08149 -0.16429 -0.01855 -0.30306 0.00597 24 2PZ -0.00472 0.00930 -0.06345 -0.00594 0.04551 25 3S -0.00657 0.03353 -0.07054 0.13084 0.02028 26 3PX 0.00806 -0.01781 0.12373 0.02024 -0.04247 27 3PY 0.01381 -0.03967 -0.03155 -0.10666 0.01411 28 3PZ -0.00323 0.00736 -0.04583 -0.00688 0.02125 29 4XX 0.00258 -0.00559 0.00301 -0.00849 -0.00100 30 4YY -0.00634 0.01051 0.00007 0.00413 -0.00021 31 4ZZ 0.00316 -0.00710 0.00021 -0.01024 -0.00018 32 4XY 0.00061 -0.00113 -0.01303 -0.00032 -0.00047 33 4XZ 0.00050 -0.00121 0.00046 -0.00081 -0.00007 34 4YZ -0.00019 0.00041 -0.00001 -0.00009 -0.01398 35 5 H 1S 0.01168 -0.02733 0.00474 -0.03375 0.01863 36 2S 0.01445 -0.03067 0.02957 -0.05636 0.03619 37 6 H 1S 0.01250 -0.02850 -0.00130 -0.03405 -0.02015 38 2S 0.01510 -0.03150 0.00184 -0.05777 -0.04806 39 7 C 1S -0.00225 0.00423 0.01186 -0.00122 -0.00345 40 2S 0.00466 -0.01737 -0.01738 0.00550 0.00715 41 2PX -0.00671 0.00877 -0.15802 -0.02514 0.06057 42 2PY -0.00457 0.00303 -0.04902 -0.02173 0.01846 43 2PZ 0.00626 -0.01125 0.07487 0.01672 -0.05938 44 3S 0.01303 -0.01675 -0.03536 0.01281 -0.00425 45 3PX 0.00255 -0.00343 -0.10614 -0.01857 0.06032 46 3PY -0.00101 0.00377 -0.02995 -0.00549 0.00926 47 3PZ 0.00108 -0.00334 0.06413 0.01001 -0.03007 48 4XX -0.00209 0.00438 -0.00468 -0.00518 0.00513 49 4YY 0.00051 -0.00147 0.00115 0.00338 0.00041 50 4ZZ 0.00055 -0.00201 0.00078 0.00019 -0.00430 51 4XY -0.00054 0.00154 -0.00482 0.00113 0.00218 52 4XZ 0.00115 -0.00263 0.00500 0.00242 0.00134 53 4YZ 0.00017 -0.00070 0.00068 -0.00054 -0.00053 54 8 H 1S 0.00539 -0.01492 0.00752 0.00489 -0.02102 55 2S 0.00604 -0.01452 0.02458 0.00354 -0.03287 56 9 H 1S 0.00471 -0.00807 0.01350 0.01859 -0.00242 57 2S 0.00231 -0.00239 0.02211 0.01720 -0.00487 58 10 C 1S -0.00142 0.00189 -0.00754 -0.00017 -0.00173 59 2S 0.00227 -0.00561 0.02465 0.00105 0.00568 60 2PX 0.01063 -0.02656 0.03102 0.01209 0.00306 61 2PY 0.00108 -0.00108 -0.00100 0.00308 -0.00608 62 2PZ -0.00706 0.01425 0.00449 -0.01341 -0.00066 63 3S 0.00270 -0.00473 0.00043 -0.00456 0.01460 64 3PX 0.00976 -0.02196 0.02935 0.01361 -0.00336 65 3PY 0.00183 -0.00311 -0.01293 0.00537 -0.01617 66 3PZ -0.00657 0.01324 -0.01603 -0.01655 0.01026 67 4XX -0.00060 0.00069 -0.00833 -0.00086 0.00289 68 4YY 0.00007 -0.00033 0.00375 0.00068 -0.00040 69 4ZZ -0.00018 -0.00022 0.00382 0.00011 -0.00189 70 4XY 0.00028 -0.00037 0.00418 0.00061 -0.00202 71 4XZ 0.00022 -0.00061 -0.00027 -0.00009 0.00129 72 4YZ -0.00046 0.00066 -0.00627 -0.00094 0.00204 73 11 H 1S 0.00032 0.00032 -0.00995 -0.00009 0.00408 74 2S 0.00006 -0.00049 -0.02289 -0.00238 -0.00074 75 12 C 1S -0.00115 0.00164 -0.00566 0.00105 0.00138 76 2S 0.00252 -0.00352 0.01435 -0.00173 -0.00421 77 2PX 0.01062 -0.02147 0.10234 0.00474 -0.03357 78 2PY -0.00219 0.00341 -0.01937 -0.00440 0.00372 79 2PZ -0.00588 0.01338 -0.07415 -0.01111 0.02270 80 3S 0.00132 -0.00042 0.02658 -0.01039 -0.00447 81 3PX 0.00747 -0.01426 0.09205 0.00620 -0.03108 82 3PY -0.00036 0.00052 -0.02655 -0.00222 -0.00416 83 3PZ -0.00499 0.01039 -0.06407 -0.01282 0.01773 84 4XX -0.00032 0.00051 -0.00176 -0.00102 0.00016 85 4YY -0.00009 0.00014 0.00039 0.00074 0.00035 86 4ZZ -0.00001 -0.00010 0.00083 0.00012 -0.00051 87 4XY -0.00021 0.00067 0.00019 -0.00099 -0.00058 88 4XZ 0.00010 -0.00021 0.00069 -0.00049 -0.00011 89 4YZ 0.00034 -0.00063 -0.00013 0.00113 -0.00003 90 13 C 1S -0.00096 0.00169 -0.00978 0.00202 0.00384 91 2S 0.00247 -0.00207 0.02356 -0.00519 -0.01022 92 2PX 0.00067 -0.00195 0.01412 -0.02357 -0.00553 93 2PY -0.00513 0.00879 -0.01283 0.02226 0.00540 94 2PZ 0.00133 -0.00077 0.00219 0.01273 -0.00061 95 3S -0.00013 -0.00092 0.02896 -0.00002 -0.00665 96 3PX 0.00062 -0.00135 0.02088 -0.02481 -0.01525 97 3PY -0.00204 0.00459 0.00518 0.00332 -0.00165 98 3PZ 0.00141 -0.00144 -0.00532 0.01140 -0.00521 99 4XX -0.00038 0.00054 -0.00899 -0.00270 0.00291 100 4YY -0.00057 0.00117 -0.00075 0.00206 0.00032 101 4ZZ 0.00069 -0.00120 0.00615 -0.00066 -0.00207 102 4XY 0.00050 -0.00078 0.00259 -0.00152 -0.00114 103 4XZ 0.00022 -0.00024 0.00387 0.00080 -0.00151 104 4YZ -0.00005 -0.00002 0.00008 0.00090 0.00010 105 14 H 1S -0.00302 0.00584 0.00133 0.01398 -0.00037 106 2S -0.00257 0.00475 -0.01521 0.01736 0.00607 107 15 H 1S -0.00052 0.00065 -0.00055 -0.00063 0.00081 108 2S -0.00082 0.00070 0.00326 -0.00350 0.00206 109 16 H 1S 0.00393 -0.00577 0.03078 -0.00270 -0.01137 110 2S 0.00426 -0.00728 0.03979 -0.00233 -0.00950 6 7 8 9 10 6 3S 0.27938 7 3PX -0.03754 0.14989 8 3PY -0.03384 0.01902 0.05995 9 3PZ 0.01723 -0.04328 -0.00409 0.08591 10 4XX -0.01059 -0.00113 0.00005 0.00283 0.00100 11 4YY -0.00083 -0.00059 0.00324 0.00024 -0.00002 12 4ZZ 0.00330 0.00096 -0.00587 -0.00274 0.00009 13 4XY -0.00524 0.00089 0.00226 -0.00347 0.00022 14 4XZ 0.00686 0.00377 -0.00282 0.00085 -0.00025 15 4YZ 0.00190 -0.00365 -0.00138 -0.00717 -0.00038 16 2 H 1S 0.10989 0.05589 -0.04792 0.07091 -0.00104 17 2S 0.02910 0.06322 -0.03146 0.05632 0.00147 18 3 H 1S 0.11158 -0.01009 -0.05719 -0.09244 -0.00681 19 2S 0.03097 0.00048 -0.03915 -0.08345 -0.00342 20 4 C 1S -0.00657 0.00801 -0.01384 -0.00325 0.00258 21 2S 0.03353 -0.01766 0.03973 0.00740 -0.00558 22 2PX -0.07099 0.12376 0.03069 -0.04582 0.00313 23 2PY -0.13058 -0.02109 -0.10668 0.00698 0.00847 24 2PZ 0.02016 -0.04249 -0.01402 0.02123 -0.00099 25 3S 0.01214 -0.05012 0.02068 0.01808 -0.00472 26 3PX -0.05017 0.08100 0.02645 -0.02962 0.00277 27 3PY -0.02051 -0.02690 -0.04158 0.01201 0.00209 28 3PZ 0.01803 -0.02966 -0.01192 0.01052 -0.00133 29 4XX -0.00472 0.00271 -0.00210 -0.00132 0.00030 30 4YY 0.00983 -0.00016 0.00092 0.00006 -0.00043 31 4ZZ -0.00630 -0.00031 -0.00354 0.00010 0.00036 32 4XY 0.00025 -0.00880 -0.00106 0.00178 0.00014 33 4XZ -0.00176 -0.00015 -0.00042 0.00019 0.00007 34 4YZ -0.00070 0.00176 -0.00005 -0.00665 -0.00024 35 5 H 1S -0.02990 -0.00403 -0.01462 0.01221 0.00133 36 2S -0.02970 0.01148 -0.01615 0.01604 0.00259 37 6 H 1S -0.04006 -0.00288 -0.01726 -0.00875 0.00093 38 2S -0.03838 0.00291 -0.01940 -0.02091 0.00174 39 7 C 1S 0.01456 0.00037 -0.00605 0.00081 -0.00151 40 2S -0.01681 -0.00406 0.01101 0.00126 0.00334 41 2PX 0.00774 -0.11225 -0.00747 0.05827 0.00502 42 2PY 0.03450 -0.03313 0.01245 0.01614 0.00336 43 2PZ -0.01309 0.06217 0.01586 -0.03556 -0.00488 44 3S -0.01410 -0.01526 0.01463 -0.00275 0.00351 45 3PX -0.00058 -0.07876 -0.00411 0.04855 0.00475 46 3PY 0.01592 -0.01986 0.00443 0.00776 0.00127 47 3PZ -0.00609 0.04938 0.00833 -0.02312 -0.00295 48 4XX 0.00714 -0.00449 -0.00340 0.00326 -0.00032 49 4YY -0.00338 0.00095 0.00020 -0.00044 -0.00002 50 4ZZ -0.00277 0.00144 0.00198 -0.00165 0.00020 51 4XY 0.00148 -0.00325 0.00033 0.00191 0.00000 52 4XZ -0.00308 0.00360 0.00210 -0.00014 0.00017 53 4YZ -0.00055 0.00056 -0.00018 -0.00009 -0.00012 54 8 H 1S -0.01414 0.01466 0.01830 -0.00890 0.00062 55 2S -0.01932 0.02486 0.01586 -0.01520 0.00010 56 9 H 1S -0.02854 0.01139 -0.00347 -0.00586 -0.00031 57 2S -0.01995 0.01602 -0.00597 -0.00854 -0.00145 58 10 C 1S 0.00280 -0.00795 -0.00164 -0.00058 -0.00077 59 2S -0.00234 0.01666 0.00640 -0.00353 0.00128 60 2PX -0.04740 0.02879 0.02867 -0.01010 0.00806 61 2PY -0.00774 -0.00032 0.00093 -0.00643 0.00004 62 2PZ 0.05190 -0.00122 -0.01944 -0.00880 -0.00406 63 3S 0.00434 -0.00395 0.00357 0.00940 0.00126 64 3PX -0.04479 0.02401 0.02150 -0.00536 0.00503 65 3PY -0.00370 -0.00738 0.00401 -0.00602 0.00046 66 3PZ 0.03585 -0.01603 -0.01983 0.00598 -0.00333 67 4XX 0.00142 -0.00581 -0.00037 0.00272 0.00023 68 4YY -0.00181 0.00253 -0.00047 -0.00085 -0.00011 69 4ZZ -0.00044 0.00289 0.00053 -0.00112 -0.00015 70 4XY -0.00185 0.00354 0.00084 -0.00137 -0.00008 71 4XZ -0.00028 -0.00012 0.00056 0.00080 0.00011 72 4YZ 0.00123 -0.00495 -0.00100 0.00272 0.00002 73 11 H 1S -0.00499 -0.00724 0.00141 0.01047 -0.00027 74 2S -0.00608 -0.01530 -0.00013 0.01140 -0.00021 75 12 C 1S 0.00489 -0.00327 0.00131 0.00209 -0.00016 76 2S -0.01397 0.00999 -0.00346 -0.00241 0.00037 77 2PX -0.06077 0.08731 0.01856 -0.03271 0.00255 78 2PY 0.00875 -0.01478 -0.00310 0.01236 0.00001 79 2PZ 0.03179 -0.06303 -0.02374 0.03300 -0.00133 80 3S -0.00792 0.01722 -0.01048 -0.00851 -0.00066 81 3PX -0.03892 0.07428 0.01717 -0.03234 0.00140 82 3PY 0.00627 -0.01859 -0.00068 0.00518 0.00041 83 3PZ 0.03204 -0.05279 -0.01770 0.02183 -0.00107 84 4XX 0.00078 -0.00057 -0.00077 -0.00016 -0.00013 85 4YY 0.00121 -0.00006 0.00100 0.00014 0.00008 86 4ZZ -0.00085 0.00033 0.00017 -0.00012 0.00006 87 4XY 0.00149 0.00009 -0.00113 0.00004 -0.00029 88 4XZ -0.00092 0.00064 -0.00036 -0.00020 0.00001 89 4YZ -0.00212 -0.00013 0.00098 0.00072 0.00022 90 13 C 1S 0.00418 -0.00846 0.00110 0.00270 -0.00008 91 2S -0.01485 0.02315 -0.00262 -0.00836 0.00011 92 2PX -0.00019 0.02418 -0.01084 -0.02377 -0.00253 93 2PY 0.04383 -0.01675 0.02181 0.00679 0.00031 94 2PZ -0.01837 -0.00521 0.00340 -0.00052 0.00159 95 3S -0.01689 0.02740 -0.00169 -0.00658 -0.00056 96 3PX -0.00022 0.02554 -0.01169 -0.02272 -0.00217 97 3PY 0.01605 -0.00040 0.00641 -0.00038 0.00020 98 3PZ -0.01062 -0.00793 0.00439 0.00027 0.00143 99 4XX 0.00283 -0.00701 -0.00267 0.00285 -0.00013 100 4YY 0.00294 -0.00061 0.00157 0.00017 0.00000 101 4ZZ -0.00402 0.00484 0.00031 -0.00229 0.00010 102 4XY -0.00076 0.00144 -0.00035 -0.00041 0.00005 103 4XZ -0.00194 0.00290 0.00065 -0.00114 0.00007 104 4YZ -0.00023 0.00029 0.00045 0.00006 0.00002 105 14 H 1S 0.02417 -0.00018 0.01364 -0.00007 0.00001 106 2S 0.02510 -0.01362 0.01390 0.00601 0.00034 107 15 H 1S 0.00280 -0.00048 0.00061 -0.00244 -0.00010 108 2S 0.00494 0.00271 0.00014 -0.00408 -0.00014 109 16 H 1S -0.03180 0.02545 -0.00225 -0.01365 0.00068 110 2S -0.02982 0.02968 0.00196 -0.01278 0.00097 11 12 13 14 15 11 4YY 0.00063 12 4ZZ -0.00030 0.00096 13 4XY 0.00009 -0.00009 0.00082 14 4XZ -0.00016 0.00026 -0.00032 0.00053 15 4YZ -0.00003 0.00032 0.00033 -0.00023 0.00153 16 2 H 1S -0.00345 0.00347 -0.00720 0.00908 -0.01091 17 2S -0.00270 0.00209 -0.00582 0.00648 -0.01099 18 3 H 1S -0.00341 0.00927 0.00200 0.00222 0.01275 19 2S -0.00272 0.00720 0.00326 0.00014 0.01142 20 4 C 1S -0.00634 0.00316 -0.00065 0.00050 0.00018 21 2S 0.01050 -0.00710 0.00120 -0.00121 -0.00040 22 2PX -0.00003 0.00025 0.01301 0.00047 0.00001 23 2PY -0.00412 0.01024 -0.00042 0.00080 -0.00011 24 2PZ -0.00024 -0.00016 0.00048 -0.00001 0.01398 25 3S 0.00983 -0.00630 -0.00019 -0.00175 0.00072 26 3PX -0.00022 -0.00029 0.00879 -0.00015 -0.00176 27 3PY -0.00092 0.00354 -0.00110 0.00042 -0.00005 28 3PZ 0.00006 0.00011 -0.00178 0.00022 0.00665 29 4XX -0.00043 0.00035 -0.00014 0.00007 0.00024 30 4YY 0.00003 -0.00006 -0.00009 0.00019 0.00005 31 4ZZ -0.00006 0.00035 0.00005 -0.00002 -0.00024 32 4XY 0.00009 -0.00005 0.00029 -0.00031 0.00051 33 4XZ 0.00018 -0.00002 0.00031 -0.00003 0.00012 34 4YZ -0.00005 0.00024 0.00051 -0.00011 0.00133 35 5 H 1S 0.00273 0.00022 -0.00168 0.00012 -0.00937 36 2S 0.00009 0.00112 -0.00187 0.00090 -0.00955 37 6 H 1S 0.00245 0.00101 0.00546 -0.00061 0.00771 38 2S -0.00019 0.00255 0.00590 -0.00070 0.00791 39 7 C 1S 0.00004 0.00026 -0.00129 0.00114 0.00049 40 2S -0.00084 -0.00134 0.00299 -0.00275 -0.00129 41 2PX -0.00055 -0.00021 0.00529 -0.00461 -0.00244 42 2PY -0.00335 0.00080 -0.00050 -0.00190 0.00018 43 2PZ 0.00007 0.00375 -0.00162 -0.00240 0.00142 44 3S -0.00090 -0.00169 0.00374 -0.00327 -0.00034 45 3PX -0.00054 -0.00093 0.00391 -0.00289 -0.00296 46 3PY -0.00130 0.00010 -0.00044 -0.00085 0.00031 47 3PZ 0.00012 0.00170 -0.00181 -0.00014 0.00035 48 4XX -0.00004 0.00020 -0.00058 0.00029 0.00006 49 4YY 0.00024 -0.00022 0.00009 0.00002 -0.00007 50 4ZZ -0.00013 0.00015 0.00034 -0.00029 0.00005 51 4XY 0.00002 -0.00004 -0.00001 -0.00013 -0.00002 52 4XZ -0.00003 -0.00010 0.00008 -0.00008 -0.00022 53 4YZ 0.00001 0.00014 -0.00001 -0.00012 -0.00001 54 8 H 1S -0.00122 0.00173 0.00172 -0.00376 -0.00029 55 2S -0.00100 0.00195 0.00162 -0.00270 0.00030 56 9 H 1S 0.00191 -0.00152 0.00178 0.00009 -0.00081 57 2S 0.00189 -0.00108 0.00008 0.00101 -0.00016 58 10 C 1S 0.00009 0.00002 0.00011 -0.00043 0.00024 59 2S -0.00060 -0.00077 -0.00043 0.00122 -0.00048 60 2PX -0.00216 -0.00336 0.00554 -0.00089 -0.00263 61 2PY 0.00051 0.00023 0.00122 -0.00063 -0.00039 62 2PZ 0.00006 0.00053 -0.00560 0.00211 0.00243 63 3S -0.00034 -0.00035 0.00069 0.00050 -0.00081 64 3PX -0.00091 -0.00177 0.00503 -0.00112 -0.00233 65 3PY 0.00011 -0.00001 0.00193 -0.00100 0.00078 66 3PZ 0.00049 0.00101 -0.00394 0.00123 0.00129 67 4XX -0.00004 -0.00007 0.00012 -0.00017 -0.00004 68 4YY 0.00012 -0.00001 -0.00002 0.00011 -0.00004 69 4ZZ -0.00002 0.00015 -0.00006 -0.00004 0.00002 70 4XY -0.00002 0.00009 -0.00009 0.00001 0.00005 71 4XZ -0.00006 0.00000 0.00001 -0.00006 -0.00007 72 4YZ 0.00004 0.00005 0.00011 -0.00010 -0.00002 73 11 H 1S 0.00016 0.00073 0.00022 -0.00041 -0.00022 74 2S 0.00013 0.00104 0.00086 -0.00118 0.00011 75 12 C 1S -0.00012 -0.00017 -0.00013 -0.00017 0.00000 76 2S 0.00022 0.00020 0.00086 0.00025 0.00005 77 2PX -0.00122 -0.00032 0.00039 0.00087 -0.00025 78 2PY -0.00034 0.00032 0.00042 -0.00058 0.00052 79 2PZ 0.00106 0.00036 0.00101 -0.00071 0.00030 80 3S 0.00032 0.00029 -0.00074 0.00151 0.00056 81 3PX -0.00107 -0.00020 0.00010 0.00112 -0.00019 82 3PY -0.00021 0.00012 0.00114 -0.00081 0.00120 83 3PZ 0.00057 0.00023 -0.00015 -0.00025 0.00088 84 4XX 0.00000 0.00005 -0.00038 0.00005 0.00017 85 4YY -0.00003 -0.00006 0.00016 0.00000 -0.00005 86 4ZZ -0.00002 0.00003 0.00019 -0.00005 -0.00008 87 4XY 0.00006 0.00013 -0.00024 0.00007 0.00013 88 4XZ -0.00002 0.00004 -0.00003 0.00001 0.00005 89 4YZ 0.00001 -0.00006 0.00040 -0.00012 -0.00015 90 13 C 1S 0.00016 -0.00033 0.00057 -0.00013 -0.00015 91 2S -0.00017 0.00073 -0.00072 0.00041 0.00028 92 2PX -0.00019 0.00122 -0.00830 0.00194 0.00305 93 2PY 0.00004 -0.00116 0.00303 -0.00056 -0.00117 94 2PZ -0.00004 -0.00024 0.00409 -0.00113 -0.00270 95 3S 0.00011 0.00082 -0.00162 0.00041 -0.00044 96 3PX -0.00044 0.00137 -0.00595 0.00184 0.00332 97 3PY -0.00009 -0.00032 0.00151 0.00025 -0.00049 98 3PZ 0.00012 -0.00054 0.00368 -0.00090 -0.00118 99 4XX 0.00011 0.00005 -0.00015 -0.00004 0.00024 100 4YY -0.00002 -0.00010 0.00009 -0.00002 -0.00001 101 4ZZ -0.00009 0.00006 -0.00004 0.00007 -0.00016 102 4XY -0.00004 0.00008 0.00018 0.00003 -0.00008 103 4XZ -0.00006 0.00001 0.00019 0.00000 0.00004 104 4YZ 0.00003 -0.00007 -0.00003 0.00001 0.00001 105 14 H 1S -0.00001 -0.00055 0.00104 -0.00009 -0.00036 106 2S 0.00008 -0.00090 0.00162 -0.00062 -0.00053 107 15 H 1S -0.00021 0.00013 -0.00061 0.00008 0.00025 108 2S -0.00046 0.00013 -0.00145 0.00036 0.00013 109 16 H 1S -0.00038 0.00070 0.00019 -0.00002 -0.00086 110 2S -0.00063 0.00058 0.00066 -0.00003 -0.00154 16 17 18 19 20 16 2 H 1S 0.21401 17 2S 0.16417 0.14266 18 3 H 1S -0.03366 -0.06044 0.21360 19 2S -0.05767 -0.06327 0.15860 0.13251 20 4 C 1S 0.01251 0.01511 0.01168 0.01445 2.05375 21 2S -0.02850 -0.03150 -0.02733 -0.03068 -0.06012 22 2PX -0.00118 0.00204 0.00487 0.02981 -0.00470 23 2PY 0.03407 0.05780 0.03373 0.05623 0.00018 24 2PZ -0.02012 -0.04799 0.01865 0.03622 0.00270 25 3S -0.04007 -0.03839 -0.02990 -0.02971 -0.17985 26 3PX -0.00282 0.00295 -0.00397 0.01157 0.00526 27 3PY 0.01728 0.01941 0.01463 0.01610 -0.00943 28 3PZ -0.00873 -0.02087 0.01221 0.01603 -0.00275 29 4XX 0.00089 0.00170 0.00134 0.00260 -0.01238 30 4YY 0.00249 -0.00014 0.00271 0.00006 -0.01746 31 4ZZ 0.00100 0.00254 0.00023 0.00113 -0.01895 32 4XY -0.00545 -0.00591 0.00169 0.00186 -0.00173 33 4XZ -0.00064 -0.00074 0.00016 0.00094 -0.00349 34 4YZ -0.00770 -0.00791 0.00937 0.00954 0.00072 35 5 H 1S 0.02770 0.04593 -0.02721 -0.03187 -0.05992 36 2S 0.04666 0.06072 -0.03187 -0.03386 -0.01254 37 6 H 1S -0.02643 -0.03100 0.02771 0.04667 -0.05934 38 2S -0.03100 -0.03434 0.04596 0.06075 -0.01141 39 7 C 1S 0.00571 0.00429 0.00413 0.00347 -0.00096 40 2S -0.01300 -0.00987 -0.01313 -0.00957 0.00247 41 2PX -0.01817 -0.03049 -0.01265 -0.00937 0.00069 42 2PY -0.00045 -0.00529 0.00135 0.00119 0.00512 43 2PZ -0.01157 -0.00570 0.02137 0.03242 0.00134 44 3S -0.02709 -0.02245 -0.00776 -0.00587 -0.00013 45 3PX -0.00616 -0.01341 -0.02371 -0.01961 0.00062 46 3PY -0.00259 -0.00471 0.00041 -0.00090 0.00204 47 3PZ 0.00451 0.00849 0.00878 0.01312 0.00142 48 4XX 0.00447 0.00236 0.00126 -0.00055 -0.00038 49 4YY -0.00103 -0.00019 -0.00202 -0.00173 -0.00057 50 4ZZ -0.00281 -0.00199 0.00135 0.00268 0.00069 51 4XY -0.00042 -0.00102 -0.00049 -0.00036 -0.00050 52 4XZ 0.00041 0.00124 -0.00299 -0.00158 0.00022 53 4YZ -0.00014 -0.00023 0.00029 0.00068 0.00005 54 8 H 1S -0.01653 -0.01321 0.00410 0.01535 0.00393 55 2S -0.01570 -0.01109 0.01014 0.02204 0.00426 56 9 H 1S -0.00620 -0.00191 -0.00983 -0.00905 -0.00301 57 2S -0.00062 0.00312 -0.00548 -0.00681 -0.00257 58 10 C 1S -0.00269 -0.00296 0.00224 0.00274 -0.00115 59 2S 0.00893 0.01272 -0.00814 -0.00800 0.00252 60 2PX -0.00653 0.00746 -0.02620 -0.01554 0.01062 61 2PY -0.00574 -0.00190 0.00015 -0.00237 0.00214 62 2PZ 0.01527 0.00803 0.01336 -0.00817 -0.00588 63 3S 0.00566 0.00472 -0.00878 -0.00731 0.00131 64 3PX -0.00853 0.00131 -0.01875 -0.00568 0.00746 65 3PY -0.01674 -0.01494 0.00663 0.00643 0.00033 66 3PZ 0.01286 0.00443 0.00927 -0.00321 -0.00499 67 4XX -0.00097 -0.00160 -0.00047 -0.00063 -0.00032 68 4YY 0.00072 0.00100 -0.00041 -0.00035 -0.00009 69 4ZZ 0.00030 0.00037 0.00076 0.00128 -0.00001 70 4XY 0.00018 0.00065 0.00059 0.00153 0.00021 71 4XZ 0.00026 0.00022 -0.00085 -0.00033 0.00010 72 4YZ -0.00072 -0.00161 0.00000 -0.00002 -0.00034 73 11 H 1S -0.00146 -0.00358 0.00032 0.00800 -0.00052 74 2S -0.00832 -0.01157 0.00451 0.01261 -0.00082 75 12 C 1S -0.00047 -0.00103 0.00009 -0.00023 -0.00142 76 2S 0.00017 0.00009 0.00050 0.00196 0.00227 77 2PX 0.00830 0.02240 -0.00049 0.01797 0.01063 78 2PY -0.00328 -0.01137 0.00403 0.00735 -0.00112 79 2PZ -0.00732 -0.02490 0.00305 -0.00786 -0.00706 80 3S 0.00963 0.01031 0.00438 0.00132 0.00271 81 3PX 0.00880 0.02133 0.00100 0.01202 0.00976 82 3PY -0.01201 -0.01602 0.00699 0.00800 -0.00187 83 3PZ -0.00551 -0.01678 0.00498 -0.00549 -0.00657 84 4XX 0.00039 0.00043 0.00091 0.00079 -0.00060 85 4YY -0.00009 -0.00019 -0.00052 -0.00065 0.00008 86 4ZZ -0.00020 -0.00020 -0.00005 0.00013 -0.00018 87 4XY 0.00052 -0.00003 0.00123 0.00097 -0.00028 88 4XZ 0.00019 0.00018 0.00020 0.00040 0.00022 89 4YZ -0.00101 -0.00099 -0.00086 -0.00003 0.00046 90 13 C 1S -0.00179 -0.00234 -0.00138 -0.00267 -0.00224 91 2S 0.00419 0.00477 0.00459 0.00676 0.00466 92 2PX 0.01702 0.02828 0.01483 0.01238 -0.00671 93 2PY -0.00819 -0.01313 -0.00829 -0.01415 0.00460 94 2PZ -0.00625 -0.00276 -0.01122 -0.01425 0.00626 95 3S 0.00821 0.00964 0.00066 0.00428 0.01304 96 3PX 0.01192 0.01819 0.02009 0.01811 0.00256 97 3PY 0.00020 -0.00198 -0.00031 -0.00360 0.00100 98 3PZ -0.01129 -0.01018 -0.00490 -0.00600 0.00108 99 4XX -0.00062 -0.00172 0.00080 0.00014 -0.00209 100 4YY -0.00046 -0.00080 -0.00040 -0.00085 0.00050 101 4ZZ 0.00112 0.00238 -0.00004 0.00049 0.00055 102 4XY 0.00037 0.00029 0.00040 0.00042 0.00055 103 4XZ -0.00016 -0.00010 0.00020 0.00075 0.00115 104 4YZ -0.00018 -0.00007 -0.00030 -0.00006 -0.00018 105 14 H 1S -0.00313 -0.00568 -0.00317 -0.00624 0.00471 106 2S -0.00765 -0.01070 -0.00701 -0.01004 0.00231 107 15 H 1S 0.00103 0.00232 0.00060 -0.00003 0.00032 108 2S 0.00511 0.00743 0.00017 -0.00169 0.00005 109 16 H 1S 0.00420 0.01117 -0.00034 0.00185 0.00539 110 2S 0.00723 0.01449 -0.00356 -0.00007 0.00604 21 22 23 24 25 21 2S 0.31577 22 2PX 0.01162 0.34491 23 2PY -0.00476 0.01011 0.40841 24 2PZ -0.00753 0.02860 -0.00591 0.40086 25 3S 0.27974 -0.03704 0.03209 0.01302 0.27941 26 3PX -0.00164 0.22125 -0.00726 -0.02623 -0.03742 27 3PY 0.02002 -0.01958 0.14651 -0.00153 0.03398 28 3PZ 0.00136 -0.03356 0.00183 0.17670 0.01724 29 4XX -0.01309 -0.00116 0.00396 0.00619 -0.01056 30 4YY -0.00068 -0.00110 -0.01089 0.00035 -0.00087 31 4ZZ 0.00108 0.00145 0.01627 -0.00635 0.00331 32 4XY 0.00364 -0.00015 0.00377 0.00840 0.00528 33 4XZ 0.00753 0.00730 0.00668 0.00383 0.00685 34 4YZ -0.00156 0.00875 -0.00126 0.01785 -0.00194 35 5 H 1S 0.11691 -0.04152 0.12916 -0.22546 0.11159 36 2S 0.03522 -0.02713 0.09991 -0.19679 0.03099 37 6 H 1S 0.11415 0.13089 0.12911 0.18773 0.10988 38 2S 0.03193 0.13068 0.10082 0.16117 0.02908 39 7 C 1S 0.00168 -0.00978 -0.00199 0.00384 0.00418 40 2S -0.00206 0.02358 0.00510 -0.01021 -0.01485 41 2PX -0.00198 0.01428 0.02359 -0.00556 -0.00036 42 2PY -0.00877 0.01287 0.02210 -0.00538 -0.04380 43 2PZ -0.00079 0.00214 -0.01273 -0.00061 -0.01841 44 3S -0.00092 0.02892 -0.00007 -0.00667 -0.01688 45 3PX -0.00135 0.02093 0.02473 -0.01524 -0.00025 46 3PY -0.00458 -0.00524 0.00323 0.00169 -0.01604 47 3PZ -0.00145 -0.00534 -0.01138 -0.00521 -0.01065 48 4XX 0.00054 -0.00899 0.00272 0.00291 0.00284 49 4YY 0.00117 -0.00074 -0.00205 0.00031 0.00293 50 4ZZ -0.00120 0.00615 0.00063 -0.00206 -0.00402 51 4XY 0.00078 -0.00256 -0.00153 0.00113 0.00076 52 4XZ -0.00024 0.00387 -0.00081 -0.00151 -0.00194 53 4YZ 0.00002 -0.00009 0.00090 -0.00009 0.00024 54 8 H 1S -0.00577 0.03079 0.00259 -0.01136 -0.03180 55 2S -0.00728 0.03977 0.00218 -0.00947 -0.02982 56 9 H 1S 0.00583 0.00125 -0.01398 -0.00036 0.02415 57 2S 0.00474 -0.01529 -0.01729 0.00606 0.02508 58 10 C 1S 0.00164 -0.00566 -0.00103 0.00138 0.00489 59 2S -0.00351 0.01435 0.00167 -0.00421 -0.01397 60 2PX -0.02146 0.10235 -0.00514 -0.03354 -0.06079 61 2PY -0.00332 0.01893 -0.00444 -0.00358 -0.00854 62 2PZ 0.01338 -0.07410 0.01138 0.02268 0.03180 63 3S -0.00041 0.02661 0.01028 -0.00443 -0.00790 64 3PX -0.01425 0.09208 -0.00655 -0.03101 -0.03893 65 3PY -0.00046 0.02615 -0.00229 0.00430 -0.00612 66 3PZ 0.01039 -0.06401 0.01305 0.01772 0.03205 67 4XX 0.00051 -0.00176 0.00102 0.00016 0.00077 68 4YY 0.00015 0.00039 -0.00074 0.00034 0.00122 69 4ZZ -0.00010 0.00083 -0.00012 -0.00051 -0.00085 70 4XY -0.00067 -0.00018 -0.00099 0.00058 -0.00149 71 4XZ -0.00020 0.00069 0.00049 -0.00011 -0.00091 72 4YZ 0.00063 0.00013 0.00113 0.00003 0.00213 73 11 H 1S 0.00065 -0.00054 0.00063 0.00081 0.00281 74 2S 0.00070 0.00329 0.00349 0.00206 0.00494 75 12 C 1S 0.00189 -0.00755 0.00020 -0.00173 0.00281 76 2S -0.00561 0.02465 -0.00113 0.00569 -0.00235 77 2PX -0.02655 0.03099 -0.01219 0.00308 -0.04742 78 2PY 0.00118 0.00090 0.00312 0.00607 0.00798 79 2PZ 0.01424 0.00457 0.01339 -0.00066 0.05191 80 3S -0.00475 0.00049 0.00456 0.01462 0.00431 81 3PX -0.02196 0.02937 -0.01371 -0.00329 -0.04482 82 3PY 0.00319 0.01283 0.00537 0.01620 0.00391 83 3PZ 0.01323 -0.01595 0.01661 0.01026 0.03586 84 4XX 0.00069 -0.00836 0.00090 0.00290 0.00143 85 4YY -0.00033 0.00378 -0.00070 -0.00041 -0.00183 86 4ZZ -0.00022 0.00381 -0.00012 -0.00189 -0.00044 87 4XY 0.00036 -0.00412 0.00062 0.00200 0.00184 88 4XZ -0.00061 -0.00024 0.00009 0.00129 -0.00028 89 4YZ -0.00066 0.00627 -0.00096 -0.00204 -0.00123 90 13 C 1S 0.00423 0.01188 0.00117 -0.00345 0.01457 91 2S -0.01738 -0.01743 -0.00543 0.00716 -0.01683 92 2PX 0.00880 -0.15782 0.02567 0.06048 0.00761 93 2PY -0.00308 0.04958 -0.02204 -0.01869 -0.03456 94 2PZ -0.01125 0.07477 -0.01699 -0.05934 -0.01309 95 3S -0.01675 -0.03544 -0.01269 -0.00426 -0.01414 96 3PX -0.00344 -0.10596 0.01895 0.06026 -0.00067 97 3PY -0.00377 0.03037 -0.00569 -0.00949 -0.01593 98 3PZ -0.00335 0.06404 -0.01025 -0.03000 -0.00608 99 4XX 0.00437 -0.00464 0.00521 0.00511 0.00714 100 4YY -0.00146 0.00111 -0.00340 0.00043 -0.00337 101 4ZZ -0.00201 0.00078 -0.00019 -0.00431 -0.00277 102 4XY -0.00157 0.00485 0.00108 -0.00220 -0.00153 103 4XZ -0.00263 0.00499 -0.00244 0.00135 -0.00308 104 4YZ 0.00071 -0.00070 -0.00053 0.00053 0.00056 105 14 H 1S -0.00809 0.01343 -0.01866 -0.00241 -0.02857 106 2S -0.00241 0.02207 -0.01731 -0.00487 -0.01998 107 15 H 1S 0.00033 -0.00996 0.00013 0.00407 -0.00497 108 2S -0.00049 -0.02290 0.00247 -0.00075 -0.00606 109 16 H 1S -0.01492 0.00752 -0.00491 -0.02104 -0.01415 110 2S -0.01452 0.02458 -0.00362 -0.03290 -0.01933 26 27 28 29 30 26 3PX 0.14973 27 3PY -0.01934 0.06010 28 3PZ -0.04323 0.00424 0.08587 29 4XX -0.00114 -0.00004 0.00286 0.00100 30 4YY -0.00060 -0.00325 0.00021 -0.00002 0.00063 31 4ZZ 0.00099 0.00587 -0.00273 0.00010 -0.00030 32 4XY -0.00088 0.00225 0.00346 -0.00022 -0.00009 33 4XZ 0.00380 0.00280 0.00088 -0.00025 -0.00017 34 4YZ 0.00363 -0.00141 0.00717 0.00039 0.00003 35 5 H 1S -0.00984 0.05729 -0.09241 -0.00682 -0.00338 36 2S 0.00064 0.03921 -0.08342 -0.00345 -0.00268 37 6 H 1S 0.05607 0.04767 0.07096 -0.00100 -0.00351 38 2S 0.06335 0.03118 0.05635 0.00151 -0.00275 39 7 C 1S -0.00846 -0.00107 0.00269 -0.00008 0.00016 40 2S 0.02315 0.00253 -0.00835 0.00011 -0.00018 41 2PX 0.02429 0.01085 -0.02379 -0.00248 -0.00024 42 2PY 0.01675 0.02169 -0.00668 -0.00028 -0.00005 43 2PZ -0.00522 -0.00339 -0.00052 0.00157 -0.00002 44 3S 0.02737 0.00160 -0.00657 -0.00055 0.00010 45 3PX 0.02556 0.01164 -0.02269 -0.00214 -0.00047 46 3PY 0.00033 0.00636 0.00047 -0.00018 0.00008 47 3PZ -0.00793 -0.00437 0.00026 0.00141 0.00014 48 4XX -0.00701 0.00269 0.00285 -0.00013 0.00011 49 4YY -0.00061 -0.00156 0.00016 0.00000 -0.00002 50 4ZZ 0.00484 -0.00032 -0.00229 0.00010 -0.00009 51 4XY -0.00141 -0.00036 0.00040 -0.00004 0.00004 52 4XZ 0.00290 -0.00066 -0.00114 0.00007 -0.00006 53 4YZ -0.00030 0.00045 -0.00005 -0.00002 -0.00003 54 8 H 1S 0.02545 0.00215 -0.01364 0.00068 -0.00038 55 2S 0.02966 -0.00207 -0.01277 0.00097 -0.00062 56 9 H 1S -0.00025 -0.01363 -0.00008 0.00000 -0.00001 57 2S -0.01367 -0.01384 0.00600 0.00033 0.00009 58 10 C 1S -0.00327 -0.00129 0.00209 -0.00016 -0.00012 59 2S 0.01000 0.00343 -0.00240 0.00037 0.00023 60 2PX 0.08726 -0.01887 -0.03272 0.00254 -0.00122 61 2PY 0.01441 -0.00304 -0.01221 -0.00002 0.00034 62 2PZ -0.06292 0.02396 0.03299 -0.00134 0.00107 63 3S 0.01726 0.01042 -0.00848 -0.00066 0.00032 64 3PX 0.07425 -0.01743 -0.03232 0.00140 -0.00107 65 3PY 0.01827 -0.00066 -0.00504 -0.00041 0.00021 66 3PZ -0.05272 0.01789 0.02183 -0.00106 0.00057 67 4XX -0.00057 0.00077 -0.00016 -0.00012 -0.00001 68 4YY -0.00006 -0.00100 0.00014 0.00008 -0.00003 69 4ZZ 0.00033 -0.00017 -0.00012 0.00005 -0.00002 70 4XY -0.00009 -0.00114 -0.00004 0.00029 -0.00006 71 4XZ 0.00064 0.00036 -0.00020 0.00001 -0.00002 72 4YZ 0.00013 0.00097 -0.00072 -0.00022 -0.00001 73 11 H 1S -0.00048 -0.00062 -0.00244 -0.00009 -0.00022 74 2S 0.00271 -0.00016 -0.00409 -0.00013 -0.00047 75 12 C 1S -0.00795 0.00167 -0.00059 -0.00077 0.00009 76 2S 0.01665 -0.00645 -0.00353 0.00128 -0.00060 77 2PX 0.02872 -0.02878 -0.01010 0.00802 -0.00213 78 2PY 0.00021 0.00102 0.00646 -0.00006 -0.00052 79 2PZ -0.00114 0.01945 -0.00878 -0.00402 0.00002 80 3S -0.00394 -0.00356 0.00940 0.00126 -0.00033 81 3PX 0.02400 -0.02158 -0.00536 0.00500 -0.00088 82 3PY 0.00729 0.00407 0.00605 -0.00047 -0.00012 83 3PZ -0.01596 0.01988 0.00600 -0.00330 0.00047 84 4XX -0.00583 0.00040 0.00273 0.00023 -0.00004 85 4YY 0.00256 0.00046 -0.00086 -0.00011 0.00012 86 4ZZ 0.00289 -0.00054 -0.00112 -0.00015 -0.00002 87 4XY -0.00349 0.00085 0.00135 0.00008 0.00002 88 4XZ -0.00011 -0.00057 0.00079 0.00011 -0.00006 89 4YZ 0.00494 -0.00102 -0.00272 -0.00002 -0.00004 90 13 C 1S 0.00040 0.00604 0.00082 -0.00151 0.00003 91 2S -0.00411 -0.01099 0.00125 0.00333 -0.00082 92 2PX -0.11212 0.00794 0.05816 0.00498 -0.00051 93 2PY 0.03363 0.01230 -0.01634 -0.00338 0.00335 94 2PZ 0.06205 -0.01608 -0.03551 -0.00487 0.00007 95 3S -0.01532 -0.01458 -0.00277 0.00349 -0.00088 96 3PX -0.07865 0.00441 0.04847 0.00472 -0.00051 97 3PY 0.02020 0.00434 -0.00794 -0.00129 0.00131 98 3PZ 0.04929 -0.00851 -0.02307 -0.00294 0.00011 99 4XX -0.00446 0.00342 0.00325 -0.00032 -0.00004 100 4YY 0.00093 -0.00021 -0.00042 -0.00002 0.00024 101 4ZZ 0.00144 -0.00199 -0.00166 0.00020 -0.00013 102 4XY 0.00328 0.00030 -0.00192 0.00000 -0.00002 103 4XZ 0.00359 -0.00212 -0.00014 0.00017 -0.00003 104 4YZ -0.00058 -0.00017 0.00009 0.00012 -0.00001 105 14 H 1S 0.01141 0.00344 -0.00585 -0.00032 0.00192 106 2S 0.01606 0.00591 -0.00852 -0.00145 0.00190 107 15 H 1S -0.00726 -0.00140 0.01047 -0.00027 0.00016 108 2S -0.01532 0.00018 0.01140 -0.00021 0.00014 109 16 H 1S 0.01459 -0.01836 -0.00892 0.00061 -0.00121 110 2S 0.02481 -0.01596 -0.01522 0.00009 -0.00099 31 32 33 34 35 31 4ZZ 0.00096 32 4XY 0.00009 0.00082 33 4XZ 0.00026 0.00032 0.00053 34 4YZ -0.00032 0.00032 0.00023 0.00153 35 5 H 1S 0.00926 -0.00198 0.00216 -0.01277 0.21360 36 2S 0.00718 -0.00325 0.00008 -0.01143 0.15861 37 6 H 1S 0.00348 0.00718 0.00913 0.01088 -0.03366 38 2S 0.00211 0.00579 0.00653 0.01097 -0.06044 39 7 C 1S -0.00033 -0.00057 -0.00013 0.00015 -0.00138 40 2S 0.00073 0.00072 0.00041 -0.00028 0.00460 41 2PX 0.00122 0.00832 0.00193 -0.00307 0.01490 42 2PY 0.00116 0.00300 0.00055 -0.00117 0.00825 43 2PZ -0.00024 -0.00410 -0.00112 0.00270 -0.01125 44 3S 0.00083 0.00162 0.00041 0.00044 0.00069 45 3PX 0.00137 0.00596 0.00182 -0.00334 0.02012 46 3PY 0.00032 0.00149 -0.00026 -0.00047 0.00024 47 3PZ -0.00054 -0.00369 -0.00089 0.00119 -0.00493 48 4XX 0.00005 0.00015 -0.00004 -0.00024 0.00080 49 4YY -0.00010 -0.00009 -0.00002 0.00001 -0.00040 50 4ZZ 0.00006 0.00004 0.00007 0.00016 -0.00004 51 4XY -0.00008 0.00018 -0.00003 -0.00008 -0.00040 52 4XZ 0.00002 -0.00019 0.00000 -0.00004 0.00020 53 4YZ 0.00007 -0.00003 -0.00001 0.00001 0.00030 54 8 H 1S 0.00070 -0.00019 -0.00002 0.00086 -0.00034 55 2S 0.00058 -0.00066 -0.00002 0.00154 -0.00357 56 9 H 1S -0.00055 -0.00104 -0.00009 0.00036 -0.00317 57 2S -0.00090 -0.00162 -0.00062 0.00053 -0.00702 58 10 C 1S -0.00017 0.00013 -0.00017 0.00000 0.00009 59 2S 0.00020 -0.00086 0.00025 -0.00005 0.00051 60 2PX -0.00032 -0.00040 0.00087 0.00025 -0.00050 61 2PY -0.00032 0.00042 0.00058 0.00052 -0.00402 62 2PZ 0.00036 -0.00100 -0.00071 -0.00030 0.00304 63 3S 0.00029 0.00075 0.00151 -0.00056 0.00437 64 3PX -0.00020 -0.00010 0.00112 0.00019 0.00097 65 3PY -0.00011 0.00114 0.00081 0.00120 -0.00698 66 3PZ 0.00023 0.00015 -0.00025 -0.00088 0.00498 67 4XX 0.00004 0.00038 0.00005 -0.00017 0.00091 68 4YY -0.00006 -0.00016 0.00000 0.00005 -0.00051 69 4ZZ 0.00003 -0.00019 -0.00005 0.00008 -0.00005 70 4XY -0.00013 -0.00024 -0.00007 0.00013 -0.00124 71 4XZ 0.00004 0.00004 0.00001 -0.00005 0.00020 72 4YZ 0.00006 0.00040 0.00012 -0.00015 0.00087 73 11 H 1S 0.00013 0.00061 0.00008 -0.00025 0.00060 74 2S 0.00013 0.00145 0.00036 -0.00013 0.00017 75 12 C 1S 0.00002 -0.00011 -0.00043 -0.00024 0.00224 76 2S -0.00076 0.00042 0.00122 0.00047 -0.00813 77 2PX -0.00336 -0.00558 -0.00087 0.00264 -0.02621 78 2PY -0.00021 0.00124 0.00063 -0.00040 -0.00005 79 2PZ 0.00053 0.00562 0.00210 -0.00244 0.01338 80 3S -0.00035 -0.00069 0.00050 0.00081 -0.00880 81 3PX -0.00177 -0.00505 -0.00111 0.00234 -0.01880 82 3PY 0.00001 0.00195 0.00101 0.00076 -0.00655 83 3PZ 0.00101 0.00396 0.00122 -0.00130 0.00928 84 4XX -0.00007 -0.00012 -0.00017 0.00004 -0.00048 85 4YY -0.00001 0.00002 0.00011 0.00004 -0.00040 86 4ZZ 0.00015 0.00006 -0.00004 -0.00002 0.00076 87 4XY -0.00009 -0.00009 -0.00001 0.00005 -0.00059 88 4XZ 0.00000 -0.00001 -0.00006 0.00007 -0.00085 89 4YZ -0.00005 0.00011 0.00010 -0.00002 0.00000 90 13 C 1S 0.00026 0.00130 0.00114 -0.00050 0.00413 91 2S -0.00134 -0.00301 -0.00275 0.00130 -0.01314 92 2PX -0.00021 -0.00532 -0.00460 0.00246 -0.01266 93 2PY -0.00080 -0.00045 0.00192 0.00017 -0.00132 94 2PZ 0.00375 0.00164 -0.00241 -0.00141 0.02137 95 3S -0.00169 -0.00376 -0.00327 0.00035 -0.00778 96 3PX -0.00092 -0.00394 -0.00288 0.00297 -0.02372 97 3PY -0.00010 -0.00042 0.00086 0.00030 -0.00033 98 3PZ 0.00170 0.00182 -0.00014 -0.00034 0.00876 99 4XX 0.00020 0.00059 0.00029 -0.00006 0.00127 100 4YY -0.00022 -0.00009 0.00002 0.00007 -0.00203 101 4ZZ 0.00015 -0.00034 -0.00029 -0.00005 0.00135 102 4XY 0.00003 -0.00001 0.00013 -0.00002 0.00047 103 4XZ -0.00010 -0.00008 -0.00007 0.00022 -0.00299 104 4YZ -0.00014 -0.00001 0.00012 -0.00001 -0.00028 105 14 H 1S -0.00152 -0.00177 0.00010 0.00081 -0.00985 106 2S -0.00108 -0.00007 0.00101 0.00016 -0.00549 107 15 H 1S 0.00073 -0.00022 -0.00040 0.00022 0.00032 108 2S 0.00104 -0.00086 -0.00118 -0.00010 0.00452 109 16 H 1S 0.00173 -0.00172 -0.00377 0.00031 0.00410 110 2S 0.00195 -0.00162 -0.00270 -0.00030 0.01016 36 37 38 39 40 36 2S 0.13251 37 6 H 1S -0.05767 0.21401 38 2S -0.06327 0.16418 0.14267 39 7 C 1S -0.00267 -0.00179 -0.00234 2.05446 40 2S 0.00677 0.00418 0.00476 -0.06077 0.31831 41 2PX 0.01248 0.01703 0.02830 0.00524 -0.01266 42 2PY 0.01413 0.00811 0.01300 0.00048 -0.00075 43 2PZ -0.01428 -0.00624 -0.00274 -0.00137 0.00293 44 3S 0.00430 0.00819 0.00961 -0.19035 0.29591 45 3PX 0.01816 0.01189 0.01816 -0.00809 0.01154 46 3PY 0.00354 -0.00026 0.00189 -0.00313 -0.00340 47 3PZ -0.00603 -0.01128 -0.01016 -0.00021 0.00575 48 4XX 0.00014 -0.00062 -0.00172 -0.01236 -0.01251 49 4YY -0.00085 -0.00046 -0.00079 -0.01892 0.00166 50 4ZZ 0.00049 0.00112 0.00239 -0.01737 -0.00166 51 4XY -0.00042 -0.00036 -0.00028 0.00103 -0.00292 52 4XZ 0.00075 -0.00016 -0.00009 -0.00341 0.00770 53 4YZ 0.00006 0.00018 0.00007 -0.00158 0.00334 54 8 H 1S 0.00186 0.00420 0.01118 -0.05921 0.11597 55 2S -0.00007 0.00723 0.01450 -0.01029 0.03262 56 9 H 1S -0.00625 -0.00312 -0.00567 -0.05920 0.11499 57 2S -0.01005 -0.00764 -0.01069 -0.01172 0.03179 58 10 C 1S -0.00023 -0.00046 -0.00102 0.01856 -0.03511 59 2S 0.00196 0.00016 0.00008 -0.03752 0.06588 60 2PX 0.01792 0.00831 0.02243 -0.05968 0.11960 61 2PY -0.00742 0.00325 0.01127 0.03987 -0.08073 62 2PZ -0.00785 -0.00732 -0.02491 -0.04374 0.08592 63 3S 0.00131 0.00964 0.01031 0.00433 0.01204 64 3PX 0.01197 0.00885 0.02140 -0.00910 0.02938 65 3PY -0.00804 0.01198 0.01592 0.00638 -0.01755 66 3PZ -0.00548 -0.00551 -0.01679 0.00224 0.00382 67 4XX 0.00078 0.00038 0.00043 -0.00103 0.00149 68 4YY -0.00064 -0.00009 -0.00019 0.00088 -0.00260 69 4ZZ 0.00012 -0.00020 -0.00020 -0.00032 0.00006 70 4XY -0.00098 -0.00053 0.00003 0.00376 -0.00702 71 4XZ 0.00040 0.00019 0.00018 -0.00319 0.00570 72 4YZ 0.00003 0.00101 0.00099 0.00369 -0.00699 73 11 H 1S -0.00002 0.00102 0.00233 0.01386 -0.03053 74 2S -0.00168 0.00510 0.00743 0.01942 -0.03843 75 12 C 1S 0.00274 -0.00269 -0.00296 -0.00369 0.00794 76 2S -0.00800 0.00893 0.01273 0.00848 -0.01879 77 2PX -0.01557 -0.00650 0.00749 0.00085 -0.00073 78 2PY 0.00244 0.00577 0.00189 -0.01248 0.03050 79 2PZ -0.00814 0.01527 0.00803 0.00719 -0.01821 80 3S -0.00733 0.00568 0.00475 0.00253 -0.01290 81 3PX -0.00574 -0.00845 0.00139 -0.00575 0.00933 82 3PY -0.00640 0.01679 0.01494 -0.00545 0.01218 83 3PZ -0.00318 0.01286 0.00442 -0.00164 -0.00232 84 4XX -0.00064 -0.00097 -0.00161 0.00022 -0.00039 85 4YY -0.00034 0.00072 0.00100 -0.00099 0.00213 86 4ZZ 0.00128 0.00030 0.00037 -0.00043 0.00095 87 4XY -0.00153 -0.00017 -0.00064 0.00177 -0.00365 88 4XZ -0.00033 0.00026 0.00022 -0.00006 0.00028 89 4YZ 0.00002 0.00072 0.00161 0.00116 -0.00237 90 13 C 1S 0.00348 0.00571 0.00429 -0.00366 0.00583 91 2S -0.00959 -0.01300 -0.00987 0.00583 -0.01455 92 2PX -0.00941 -0.01816 -0.03048 0.00503 -0.01110 93 2PY -0.00117 0.00051 0.00540 -0.01047 0.02387 94 2PZ 0.03243 -0.01158 -0.00572 -0.00344 0.00436 95 3S -0.00588 -0.02711 -0.02247 0.02057 -0.02863 96 3PX -0.01963 -0.00615 -0.01339 0.00500 -0.00950 97 3PY 0.00096 0.00262 0.00477 -0.00739 0.00882 98 3PZ 0.01311 0.00451 0.00850 -0.00213 0.00272 99 4XX -0.00055 0.00448 0.00237 -0.00007 -0.00071 100 4YY -0.00173 -0.00103 -0.00020 -0.00070 0.00066 101 4ZZ 0.00268 -0.00281 -0.00199 -0.00019 -0.00018 102 4XY 0.00036 0.00040 0.00101 0.00029 -0.00063 103 4XZ -0.00158 0.00042 0.00125 0.00000 0.00024 104 4YZ -0.00068 0.00014 0.00023 0.00034 -0.00053 105 14 H 1S -0.00907 -0.00620 -0.00192 -0.00346 0.00765 106 2S -0.00682 -0.00062 0.00311 -0.00479 0.01178 107 15 H 1S 0.00800 -0.00146 -0.00358 -0.00787 0.01770 108 2S 0.01261 -0.00832 -0.01158 -0.01248 0.02667 109 16 H 1S 0.01536 -0.01654 -0.01321 0.00129 -0.00511 110 2S 0.02205 -0.01572 -0.01109 -0.00563 0.00764 41 42 43 44 45 41 2PX 0.34988 42 2PY -0.02380 0.41131 43 2PZ 0.04071 0.00927 0.39566 44 3S -0.00525 0.02779 -0.01789 0.30158 45 3PX 0.21260 0.01050 -0.02675 0.01546 0.14267 46 3PY -0.00743 0.16209 -0.00648 0.01157 0.00491 47 3PZ -0.02404 -0.00993 0.18064 -0.01011 -0.03875 48 4XX -0.00481 0.00512 -0.00263 -0.01103 -0.00279 49 4YY 0.00265 -0.02178 -0.00404 0.00199 0.00087 50 4ZZ 0.00899 0.01204 0.01203 -0.00030 0.00482 51 4XY 0.00916 0.00077 0.00446 -0.00275 0.00475 52 4XZ -0.00424 0.00618 0.00308 0.00655 -0.00172 53 4YZ 0.00358 -0.00331 0.01306 0.00234 0.00055 54 8 H 1S 0.07898 0.09770 0.23207 0.10541 0.03235 55 2S 0.06327 0.08736 0.19487 0.02450 0.02157 56 9 H 1S 0.02354 -0.26325 -0.03035 0.09445 0.00883 57 2S 0.00080 -0.22963 -0.02707 0.01622 -0.00952 58 10 C 1S 0.05290 -0.04152 0.04427 -0.01363 0.01242 59 2S -0.11229 0.08430 -0.09049 0.04481 -0.03581 60 2PX 0.00507 0.13687 -0.19177 0.14993 0.03636 61 2PY 0.13303 -0.05904 0.08821 -0.06679 0.06175 62 2PZ -0.22814 0.07272 -0.02096 0.09940 -0.13343 63 3S -0.03219 0.06710 -0.04954 -0.01030 0.00765 64 3PX 0.07054 0.03823 -0.07091 0.03790 0.05641 65 3PY 0.06090 -0.00370 0.02729 -0.00731 0.03245 66 3PZ -0.08452 -0.01104 0.02669 -0.00014 -0.05587 67 4XX 0.00905 0.00391 -0.00427 0.00263 0.00627 68 4YY 0.00066 -0.01353 0.00113 -0.00337 -0.00083 69 4ZZ -0.00148 0.00223 0.01090 -0.00073 -0.00227 70 4XY 0.00225 0.00059 0.00890 -0.00923 0.00009 71 4XZ -0.00212 0.00704 0.00077 0.00426 -0.00004 72 4YZ 0.00893 0.00057 0.00108 -0.00883 0.00623 73 11 H 1S 0.03034 -0.00704 0.03123 -0.06226 0.02347 74 2S 0.07090 -0.01112 0.06419 -0.06634 0.04124 75 12 C 1S -0.00707 0.01247 -0.00341 0.01002 -0.00363 76 2S 0.02222 -0.03002 0.01169 -0.02764 0.01169 77 2PX -0.00401 -0.00355 0.01721 -0.04237 -0.00327 78 2PY -0.02917 0.03386 -0.01818 0.02940 -0.01573 79 2PZ 0.02580 -0.01029 -0.00738 -0.05523 0.03748 80 3S -0.03138 -0.06871 -0.02290 -0.01122 -0.02478 81 3PX -0.04205 0.01047 -0.00153 0.00053 -0.02928 82 3PY 0.00415 0.03933 -0.01220 0.01628 0.00653 83 3PZ -0.00869 0.01034 -0.03186 -0.00709 0.00795 84 4XX -0.00320 -0.00086 0.00137 -0.00073 -0.00305 85 4YY -0.00082 0.00476 -0.00270 0.00236 0.00104 86 4ZZ 0.00091 0.00104 -0.00108 0.00236 0.00046 87 4XY -0.00183 -0.00571 0.00726 -0.00652 -0.00191 88 4XZ -0.00163 0.00029 -0.00047 0.00053 -0.00138 89 4YZ 0.01012 -0.00259 -0.00061 -0.00432 0.00713 90 13 C 1S 0.00507 0.01045 -0.00344 0.02057 0.00503 91 2S -0.01120 -0.02382 0.00437 -0.02864 -0.00954 92 2PX -0.09611 -0.02530 0.03859 0.00608 -0.08909 93 2PY 0.02582 0.03394 -0.01085 0.05545 0.02623 94 2PZ 0.03859 0.01068 -0.05830 0.04248 0.02833 95 3S 0.00586 -0.05546 0.04250 -0.05535 -0.00508 96 3PX -0.08920 -0.02585 0.02827 -0.00498 -0.07602 97 3PY -0.00176 0.00445 -0.02562 0.02295 0.00493 98 3PZ 0.03595 0.00757 -0.05092 0.02271 0.02979 99 4XX 0.00060 -0.00035 -0.00137 -0.00070 0.00063 100 4YY 0.00244 0.00183 0.00078 0.00146 0.00201 101 4ZZ -0.00227 -0.00117 -0.00109 0.00081 -0.00243 102 4XY 0.00099 -0.00121 0.00115 -0.00178 0.00119 103 4XZ -0.00039 -0.00018 -0.00041 0.00023 -0.00041 104 4YZ 0.00125 -0.00096 0.00047 -0.00194 0.00090 105 14 H 1S 0.00981 0.01098 0.00408 0.01919 0.01019 106 2S 0.02815 0.02580 0.00453 0.02441 0.02411 107 15 H 1S -0.02875 0.01652 -0.01396 0.04721 -0.02654 108 2S -0.05791 0.03827 -0.02809 0.05771 -0.04179 109 16 H 1S -0.00767 -0.00769 -0.01435 0.00820 -0.01235 110 2S -0.01029 0.01190 -0.00846 0.02307 -0.01205 46 47 48 49 50 46 3PY 0.06638 47 3PZ -0.00995 0.09132 48 4XX 0.00223 -0.00116 0.00138 49 4YY -0.00816 -0.00101 -0.00038 0.00173 50 4ZZ 0.00419 0.00411 -0.00014 -0.00072 0.00148 51 4XY 0.00031 0.00070 0.00004 -0.00022 0.00045 52 4XZ 0.00199 0.00200 -0.00028 -0.00043 0.00037 53 4YZ -0.00165 0.00547 -0.00014 -0.00005 0.00032 54 8 H 1S 0.03159 0.09572 -0.00617 -0.00668 0.01219 55 2S 0.02827 0.07915 -0.00334 -0.00749 0.01176 56 9 H 1S -0.10316 -0.00445 -0.00799 0.01612 -0.00887 57 2S -0.08809 -0.00127 -0.00424 0.01425 -0.00886 58 10 C 1S -0.01169 0.00764 -0.00138 0.00109 0.00023 59 2S 0.03078 -0.01874 0.00176 -0.00264 -0.00121 60 2PX 0.05864 -0.09096 -0.01121 -0.00053 0.00117 61 2PY -0.01829 0.03718 -0.00406 0.01217 -0.00104 62 2PZ 0.03352 0.01017 0.00499 0.00000 -0.01257 63 3S 0.01999 -0.00980 0.00283 -0.00305 0.00108 64 3PX 0.01436 -0.03986 -0.00752 0.00036 0.00406 65 3PY -0.00028 0.00726 -0.00214 0.00326 0.00076 66 3PZ -0.00400 0.02043 0.00491 0.00086 -0.00639 67 4XX 0.00176 -0.00374 -0.00003 -0.00028 0.00024 68 4YY -0.00532 0.00119 -0.00021 0.00097 -0.00050 69 4ZZ 0.00040 0.00486 0.00005 -0.00055 0.00054 70 4XY -0.00030 0.00464 0.00002 -0.00025 0.00064 71 4XZ 0.00238 0.00056 0.00005 -0.00059 0.00039 72 4YZ -0.00003 -0.00062 0.00047 -0.00027 0.00031 73 11 H 1S -0.00995 0.01420 0.00363 -0.00585 0.00651 74 2S -0.01153 0.02182 0.00256 -0.00557 0.00752 75 12 C 1S 0.00583 -0.00241 0.00060 -0.00212 0.00091 76 2S -0.01631 0.00614 -0.00142 0.00483 -0.00154 77 2PX -0.01031 0.02863 -0.00778 0.00151 0.00541 78 2PY 0.00540 -0.02298 0.00241 -0.01006 0.00290 79 2PZ -0.00740 -0.00685 0.00604 0.00109 -0.00502 80 3S -0.02688 -0.00383 -0.00072 0.00698 -0.00561 81 3PX 0.00115 0.01413 -0.00538 0.00023 0.00311 82 3PY 0.01266 -0.01427 0.00105 -0.00455 0.00181 83 3PZ 0.00512 -0.01836 0.00512 -0.00039 -0.00438 84 4XX -0.00014 0.00110 0.00013 -0.00015 -0.00001 85 4YY 0.00158 -0.00066 0.00002 -0.00009 0.00005 86 4ZZ 0.00085 -0.00179 -0.00005 -0.00030 0.00015 87 4XY -0.00294 0.00430 0.00037 0.00007 -0.00008 88 4XZ 0.00027 -0.00064 -0.00001 -0.00010 -0.00001 89 4YZ -0.00150 -0.00094 -0.00024 0.00006 0.00043 90 13 C 1S 0.00737 -0.00213 -0.00007 -0.00070 -0.00019 91 2S -0.00878 0.00272 -0.00070 0.00066 -0.00018 92 2PX 0.00212 0.03595 0.00059 0.00244 -0.00226 93 2PY 0.00435 -0.00773 0.00034 -0.00183 0.00118 94 2PZ 0.02550 -0.05091 -0.00138 0.00078 -0.00109 95 3S -0.02292 0.02272 -0.00069 0.00144 0.00081 96 3PX -0.00464 0.02977 0.00062 0.00202 -0.00243 97 3PY -0.00141 -0.01193 0.00012 -0.00022 -0.00043 98 3PZ 0.01181 -0.03759 -0.00131 0.00086 -0.00064 99 4XX -0.00013 -0.00130 0.00058 -0.00008 -0.00034 100 4YY 0.00022 0.00086 -0.00008 0.00016 0.00004 101 4ZZ 0.00044 -0.00064 -0.00034 0.00004 0.00015 102 4XY -0.00106 0.00079 -0.00006 0.00016 -0.00004 103 4XZ 0.00004 -0.00061 -0.00022 -0.00004 0.00012 104 4YZ -0.00101 0.00098 -0.00011 0.00017 0.00004 105 14 H 1S -0.00188 0.00390 -0.00020 -0.00015 0.00054 106 2S 0.00461 0.00178 -0.00023 -0.00007 0.00069 107 15 H 1S 0.00913 -0.01542 0.00016 -0.00248 -0.00003 108 2S 0.02030 -0.01916 0.00070 -0.00388 -0.00042 109 16 H 1S 0.01261 -0.01653 -0.00188 0.00061 -0.00007 110 2S 0.01666 -0.01304 -0.00218 -0.00106 0.00130 51 52 53 54 55 51 4XY 0.00048 52 4XZ -0.00009 0.00058 53 4YZ 0.00025 0.00010 0.00062 54 8 H 1S 0.00373 0.00601 0.00856 0.21525 55 2S 0.00410 0.00444 0.00669 0.16203 0.14012 56 9 H 1S -0.00195 -0.00185 0.00221 -0.03392 -0.05871 57 2S -0.00205 -0.00342 0.00071 -0.06162 -0.06641 58 10 C 1S 0.00338 -0.00383 0.00325 0.01051 0.01406 59 2S -0.00688 0.00696 -0.00633 -0.02536 -0.03141 60 2PX -0.00287 0.00272 -0.00812 -0.02494 -0.04303 61 2PY -0.00177 -0.00680 -0.00128 0.00797 -0.00905 62 2PZ -0.00831 -0.00060 -0.00110 -0.03215 -0.06982 63 3S -0.00378 0.00447 -0.00425 -0.01328 -0.01225 64 3PX 0.00086 0.00107 -0.00297 0.00192 0.00296 65 3PY -0.00025 -0.00220 -0.00032 0.01215 0.00340 66 3PZ -0.00246 -0.00181 0.00141 -0.01636 -0.02757 67 4XX 0.00038 -0.00010 0.00004 0.00104 0.00077 68 4YY -0.00015 -0.00035 0.00002 -0.00399 -0.00365 69 4ZZ 0.00027 0.00026 0.00047 0.00725 0.00725 70 4XY 0.00027 0.00014 0.00014 0.00381 0.00570 71 4XZ 0.00000 0.00052 0.00005 0.00461 0.00378 72 4YZ 0.00029 -0.00008 0.00010 0.00006 0.00194 73 11 H 1S 0.00324 0.00441 0.00180 0.02810 0.05202 74 2S 0.00508 0.00275 0.00369 0.04838 0.06879 75 12 C 1S 0.00092 0.00080 0.00061 0.00619 0.00643 76 2S -0.00170 -0.00151 -0.00111 -0.01004 -0.00997 77 2PX 0.00091 0.00292 -0.00197 0.01991 0.03122 78 2PY 0.00548 0.00207 0.00451 0.01992 0.03647 79 2PZ -0.00124 -0.00229 0.00156 -0.02275 -0.02570 80 3S -0.00316 -0.00260 -0.00191 -0.04812 -0.04662 81 3PX -0.00058 0.00253 -0.00210 0.00664 0.01332 82 3PY 0.00188 0.00074 0.00111 0.01208 0.01550 83 3PZ -0.00142 -0.00159 0.00009 -0.02803 -0.03194 84 4XX 0.00020 -0.00001 0.00010 0.00013 0.00059 85 4YY -0.00029 0.00020 -0.00027 -0.00014 -0.00117 86 4ZZ 0.00017 0.00006 0.00017 0.00105 0.00177 87 4XY 0.00006 -0.00005 0.00028 0.00072 0.00124 88 4XZ 0.00006 0.00003 0.00005 0.00002 0.00067 89 4YZ 0.00025 0.00004 0.00002 0.00087 0.00205 90 13 C 1S -0.00029 0.00000 -0.00034 0.00129 -0.00564 91 2S 0.00064 0.00025 0.00053 -0.00512 0.00764 92 2PX -0.00098 -0.00040 -0.00125 -0.00764 -0.01032 93 2PY -0.00121 0.00018 -0.00096 0.00772 -0.01187 94 2PZ -0.00114 -0.00041 -0.00047 -0.01435 -0.00846 95 3S 0.00179 0.00024 0.00193 0.00821 0.02308 96 3PX -0.00119 -0.00042 -0.00090 -0.01240 -0.01209 97 3PY -0.00106 -0.00005 -0.00101 -0.01257 -0.01662 98 3PZ -0.00078 -0.00062 -0.00097 -0.01653 -0.01305 99 4XX 0.00005 -0.00022 0.00011 -0.00188 -0.00218 100 4YY -0.00016 -0.00004 -0.00017 0.00061 -0.00106 101 4ZZ 0.00004 0.00012 -0.00004 -0.00008 0.00130 102 4XY -0.00014 -0.00003 0.00000 -0.00009 -0.00027 103 4XZ 0.00003 0.00009 0.00003 0.00047 0.00135 104 4YZ 0.00000 -0.00003 -0.00010 -0.00025 -0.00045 105 14 H 1S -0.00083 0.00006 -0.00070 0.00450 -0.00574 106 2S -0.00096 -0.00020 -0.00083 0.01037 -0.00523 107 15 H 1S 0.00076 0.00023 0.00053 0.00164 0.00334 108 2S 0.00029 0.00095 0.00006 -0.00226 -0.00086 109 16 H 1S 0.00010 0.00047 0.00025 -0.00252 0.01034 110 2S 0.00027 0.00135 0.00045 0.01034 0.01913 56 57 58 59 60 56 9 H 1S 0.21527 57 2S 0.16410 0.14224 58 10 C 1S 0.01146 0.01223 2.05244 59 2S -0.02508 -0.02398 -0.06245 0.32623 60 2PX -0.02008 -0.04213 0.00075 0.00536 0.37169 61 2PY 0.03503 0.06580 0.00000 0.00149 0.00157 62 2PZ -0.01137 -0.00184 0.00059 0.00465 0.03239 63 3S -0.03551 -0.02945 -0.15402 0.23696 -0.03564 64 3PX -0.00313 -0.01583 0.00768 -0.02312 0.17217 65 3PY 0.00558 0.01183 0.00210 -0.01005 0.01720 66 3PZ 0.00583 0.01476 0.00800 -0.02190 -0.06735 67 4XX -0.00173 -0.00299 -0.01456 -0.00896 0.00536 68 4YY 0.00835 0.00851 -0.01702 -0.00316 -0.00305 69 4ZZ -0.00310 -0.00344 -0.01580 -0.00605 -0.00622 70 4XY -0.00378 -0.00192 -0.00097 0.00130 -0.00550 71 4XZ -0.00321 -0.00445 -0.00458 0.00971 -0.00136 72 4YZ -0.00315 -0.00200 -0.00173 0.00278 -0.01058 73 11 H 1S -0.02351 -0.02771 -0.05993 0.11237 -0.14119 74 2S -0.02374 -0.02885 -0.01272 0.02524 -0.12967 75 12 C 1S -0.00934 -0.01249 0.01682 -0.03272 0.00225 76 2S 0.02105 0.02714 -0.03272 0.05599 -0.00480 77 2PX 0.00274 0.00725 0.00257 -0.00545 0.13114 78 2PY -0.03449 -0.06207 0.07831 -0.16098 0.00283 79 2PZ 0.00409 0.01313 -0.00346 0.00108 -0.10453 80 3S 0.04807 0.05356 -0.00738 0.03732 0.00213 81 3PX -0.00360 -0.00157 -0.00155 0.01064 0.10554 82 3PY -0.02705 -0.03591 0.01502 -0.04337 0.00962 83 3PZ -0.00486 -0.00082 -0.00491 0.01248 -0.05940 84 4XX -0.00035 -0.00019 0.00247 -0.00559 -0.00063 85 4YY -0.00168 -0.00166 -0.00680 0.01196 0.00113 86 4ZZ -0.00087 -0.00180 0.00262 -0.00599 0.00100 87 4XY 0.00139 0.00217 -0.00015 -0.00024 -0.01251 88 4XZ -0.00038 -0.00057 0.00059 -0.00153 0.00064 89 4YZ 0.00097 0.00044 -0.00022 0.00002 -0.00017 90 13 C 1S -0.00346 -0.00479 -0.00369 0.00848 0.00090 91 2S 0.00765 0.01178 0.00794 -0.01879 -0.00085 92 2PX 0.00977 0.02803 -0.00713 0.02235 -0.00388 93 2PY -0.01102 -0.02591 -0.01244 0.02993 0.00372 94 2PZ 0.00408 0.00454 -0.00341 0.01169 0.01728 95 3S 0.01919 0.02440 0.01002 -0.02764 -0.04246 96 3PX 0.01020 0.02408 -0.00366 0.01176 -0.00313 97 3PY 0.00185 -0.00469 -0.00582 0.01627 0.01035 98 3PZ 0.00390 0.00179 -0.00241 0.00613 0.02870 99 4XX -0.00020 -0.00022 0.00060 -0.00140 -0.00779 100 4YY -0.00015 -0.00007 -0.00212 0.00482 0.00156 101 4ZZ 0.00054 0.00069 0.00091 -0.00155 0.00540 102 4XY 0.00083 0.00096 -0.00093 0.00173 -0.00084 103 4XZ 0.00007 -0.00019 0.00080 -0.00151 0.00291 104 4YZ 0.00070 0.00083 -0.00061 0.00111 0.00197 105 14 H 1S -0.00256 -0.00756 -0.00934 0.02105 0.00289 106 2S -0.00756 -0.01199 -0.01249 0.02714 0.00750 107 15 H 1S -0.00940 -0.01958 0.01249 -0.02630 0.01750 108 2S -0.02097 -0.02905 0.01492 -0.02656 0.03400 109 16 H 1S 0.00449 0.01037 0.00618 -0.01004 0.01983 110 2S -0.00574 -0.00523 0.00643 -0.00997 0.03106 61 62 63 64 65 61 2PY 0.41161 62 2PZ -0.00117 0.38600 63 3S 0.02248 -0.04183 0.20898 64 3PX 0.01656 -0.08067 -0.01962 0.11112 65 3PY 0.13380 -0.00380 0.00366 0.01539 0.04928 66 3PZ 0.00298 0.16063 -0.02301 -0.06905 -0.00476 67 4XX -0.00608 -0.00391 -0.00507 0.00361 -0.00091 68 4YY 0.01209 0.00049 -0.00206 -0.00054 0.00304 69 4ZZ -0.00937 -0.00283 -0.00331 -0.00205 -0.00296 70 4XY 0.00077 -0.01149 0.00300 0.00060 -0.00051 71 4XZ -0.00920 -0.00329 0.00749 -0.00078 -0.00308 72 4YZ -0.00087 -0.00977 0.00648 -0.00218 -0.00036 73 11 H 1S -0.12564 -0.18497 0.11585 -0.03363 -0.04809 74 2S -0.11294 -0.17676 0.05297 -0.02013 -0.03996 75 12 C 1S -0.07832 -0.00345 -0.00738 -0.00161 -0.01501 76 2S 0.16101 0.00105 0.03732 0.01081 0.04333 77 2PX -0.00463 -0.10457 0.00156 0.10554 -0.01045 78 2PY -0.30997 -0.00448 -0.13342 0.01066 -0.09419 79 2PZ 0.00497 0.09957 0.04991 -0.04981 0.00034 80 3S 0.13343 0.04987 0.00386 -0.00610 0.03220 81 3PX -0.01147 -0.04984 -0.00624 0.06398 -0.00743 82 3PY -0.09419 -0.00011 -0.03217 0.00706 -0.02460 83 3PZ -0.01314 0.08876 0.02721 -0.04659 -0.00226 84 4XX -0.00855 0.00027 -0.00565 -0.00112 -0.00334 85 4YY 0.00506 0.00019 0.01102 -0.00031 0.00229 86 4ZZ -0.00904 -0.00170 -0.00612 0.00080 -0.00249 87 4XY -0.00156 0.00000 0.00274 -0.00538 -0.00115 88 4XZ -0.00297 0.00024 -0.00332 0.00029 -0.00138 89 4YZ -0.00013 -0.01325 0.00397 0.00434 0.00048 90 13 C 1S 0.01247 0.00719 0.00253 -0.00573 0.00547 91 2S -0.03050 -0.01821 -0.01290 0.00928 -0.01222 92 2PX 0.02932 0.02583 -0.03109 -0.04210 -0.00382 93 2PY 0.03374 0.01018 0.06882 -0.01014 0.03938 94 2PZ 0.01811 -0.00737 -0.02290 -0.00151 0.01220 95 3S -0.02923 -0.05524 -0.01122 0.00048 -0.01628 96 3PX 0.01577 0.03748 -0.02467 -0.02928 -0.00635 97 3PY 0.00530 0.00724 0.02697 -0.00098 0.01269 98 3PZ 0.02286 -0.00683 -0.00384 0.01416 0.01421 99 4XX -0.00233 0.00605 -0.00070 -0.00538 -0.00102 100 4YY 0.01002 0.00108 0.00695 0.00025 0.00453 101 4ZZ -0.00292 -0.00502 -0.00561 0.00310 -0.00182 102 4XY 0.00554 0.00121 0.00320 0.00061 0.00190 103 4XZ -0.00207 -0.00229 -0.00259 0.00253 -0.00074 104 4YZ 0.00451 -0.00155 0.00192 0.00209 0.00111 105 14 H 1S 0.03448 0.00408 0.04807 -0.00349 0.02706 106 2S 0.06204 0.01311 0.05356 -0.00142 0.03591 107 15 H 1S -0.04153 0.01327 -0.05924 -0.00568 -0.01272 108 2S -0.08379 0.03661 -0.06443 -0.00806 -0.02612 109 16 H 1S -0.02000 -0.02276 -0.04810 0.00659 -0.01210 110 2S -0.03659 -0.02569 -0.04661 0.01325 -0.01556 66 67 68 69 70 66 3PZ 0.09041 67 4XX -0.00208 0.00088 68 4YY 0.00171 -0.00023 0.00112 69 4ZZ -0.00019 0.00027 -0.00019 0.00088 70 4XY -0.00369 -0.00017 -0.00002 0.00034 0.00097 71 4XZ -0.00198 -0.00003 -0.00048 0.00023 0.00020 72 4YZ -0.00129 0.00012 -0.00017 0.00008 0.00044 73 11 H 1S -0.05744 -0.00078 -0.00443 0.00491 0.00823 74 2S -0.04816 0.00154 -0.00380 0.00597 0.00802 75 12 C 1S -0.00491 0.00247 -0.00680 0.00262 0.00011 76 2S 0.01247 -0.00559 0.01196 -0.00599 0.00032 77 2PX -0.05938 -0.00051 0.00102 0.00104 0.01251 78 2PY 0.01341 0.00854 -0.00506 0.00904 -0.00167 79 2PZ 0.08876 0.00027 0.00019 -0.00171 0.00000 80 3S 0.02720 -0.00567 0.01103 -0.00611 -0.00266 81 3PX -0.04660 -0.00107 -0.00036 0.00081 0.00538 82 3PY 0.00246 0.00334 -0.00228 0.00249 -0.00120 83 3PZ 0.05746 0.00047 -0.00131 -0.00144 -0.00352 84 4XX 0.00049 0.00023 -0.00024 0.00034 0.00022 85 4YY -0.00133 -0.00024 -0.00022 -0.00027 -0.00008 86 4ZZ -0.00144 0.00034 -0.00027 0.00033 -0.00025 87 4XY 0.00351 -0.00022 0.00008 0.00025 0.00047 88 4XZ 0.00014 -0.00001 0.00025 0.00005 -0.00007 89 4YZ -0.00501 0.00021 -0.00012 0.00005 0.00053 90 13 C 1S -0.00164 0.00020 -0.00097 -0.00043 -0.00177 91 2S -0.00232 -0.00037 0.00211 0.00095 0.00366 92 2PX -0.00873 -0.00318 -0.00086 0.00091 0.00182 93 2PY -0.01031 0.00084 -0.00472 -0.00104 -0.00575 94 2PZ -0.03185 0.00132 -0.00264 -0.00109 -0.00728 95 3S -0.00711 -0.00069 0.00232 0.00236 0.00654 96 3PX 0.00790 -0.00304 0.00102 0.00046 0.00192 97 3PY -0.00516 0.00013 -0.00156 -0.00086 -0.00295 98 3PZ -0.01834 0.00107 -0.00063 -0.00179 -0.00430 99 4XX 0.00514 0.00013 0.00002 -0.00005 -0.00037 100 4YY -0.00040 -0.00015 -0.00009 -0.00029 -0.00007 101 4ZZ -0.00438 -0.00001 0.00005 0.00015 0.00008 102 4XY 0.00139 -0.00020 0.00029 -0.00017 0.00006 103 4XZ -0.00158 -0.00001 0.00020 0.00006 0.00005 104 4YZ -0.00009 -0.00010 0.00027 -0.00017 0.00028 105 14 H 1S -0.00487 -0.00036 -0.00167 -0.00087 -0.00139 106 2S -0.00083 -0.00020 -0.00165 -0.00180 -0.00218 107 15 H 1S -0.00523 0.00057 0.00232 0.00073 -0.00539 108 2S -0.00253 0.00145 -0.00103 0.00180 -0.00560 109 16 H 1S -0.02803 0.00013 -0.00014 0.00105 -0.00072 110 2S -0.03193 0.00058 -0.00116 0.00177 -0.00125 71 72 73 74 75 71 4XZ 0.00068 72 4YZ 0.00028 0.00114 73 11 H 1S 0.00889 0.01048 0.21663 74 2S 0.00636 0.01016 0.17710 0.16638 75 12 C 1S 0.00059 0.00022 0.01249 0.01492 2.05244 76 2S -0.00153 -0.00001 -0.02630 -0.02656 -0.06244 77 2PX 0.00065 0.00017 0.01767 0.03434 0.00075 78 2PY 0.00297 -0.00014 0.04145 0.08366 0.00000 79 2PZ 0.00029 0.01325 0.01326 0.03659 0.00059 80 3S -0.00333 -0.00396 -0.05925 -0.06443 -0.15403 81 3PX 0.00028 -0.00434 -0.00562 -0.00794 0.00767 82 3PY 0.00138 0.00049 0.01274 0.02615 -0.00213 83 3PZ 0.00016 0.00501 -0.00524 -0.00254 0.00800 84 4XX -0.00001 -0.00021 0.00061 0.00149 -0.01455 85 4YY 0.00025 0.00012 0.00228 -0.00107 -0.01702 86 4ZZ 0.00005 -0.00005 0.00073 0.00180 -0.01580 87 4XY 0.00007 0.00054 0.00540 0.00558 0.00096 88 4XZ 0.00004 -0.00014 -0.00011 0.00042 -0.00458 89 4YZ 0.00015 0.00078 0.00710 0.00766 0.00175 90 13 C 1S -0.00006 -0.00116 -0.00787 -0.01248 0.01856 91 2S 0.00029 0.00237 0.01770 0.02667 -0.03510 92 2PX -0.00167 -0.01012 -0.02881 -0.05805 0.05306 93 2PY -0.00029 -0.00255 -0.01641 -0.03805 0.04131 94 2PZ -0.00047 0.00061 -0.01397 -0.02811 0.04427 95 3S 0.00055 0.00432 0.04721 0.05771 -0.01363 96 3PX -0.00141 -0.00713 -0.02657 -0.04186 0.01247 97 3PY -0.00027 -0.00147 -0.00903 -0.02014 0.01164 98 3PZ -0.00064 0.00094 -0.01543 -0.01917 0.00765 99 4XX -0.00001 0.00024 0.00016 0.00070 -0.00140 100 4YY -0.00010 -0.00007 -0.00247 -0.00387 0.00111 101 4ZZ -0.00001 -0.00043 -0.00003 -0.00042 0.00023 102 4XY -0.00006 0.00025 -0.00077 -0.00031 -0.00337 103 4XZ 0.00003 -0.00004 0.00022 0.00095 -0.00384 104 4YZ -0.00005 0.00002 -0.00053 -0.00006 -0.00324 105 14 H 1S -0.00039 -0.00097 -0.00940 -0.02097 0.01146 106 2S -0.00057 -0.00044 -0.01958 -0.02905 0.01223 107 15 H 1S -0.00014 -0.00710 -0.02331 -0.02630 -0.05994 108 2S 0.00039 -0.00767 -0.02630 -0.03184 -0.01272 109 16 H 1S 0.00002 -0.00087 0.00164 -0.00226 0.01051 110 2S 0.00066 -0.00205 0.00333 -0.00086 0.01406 76 77 78 79 80 76 2S 0.32623 77 2PX 0.00536 0.37168 78 2PY -0.00151 -0.00141 0.41162 79 2PZ 0.00465 0.03237 0.00103 0.38602 80 3S 0.23697 -0.03570 -0.02234 -0.04184 0.20900 81 3PX -0.02307 0.17209 -0.01674 -0.08067 -0.01962 82 3PY 0.01014 -0.01738 0.13394 0.00413 -0.00359 83 3PZ -0.02190 -0.06736 -0.00270 0.16061 -0.02301 84 4XX -0.00897 0.00543 0.00606 -0.00382 -0.00510 85 4YY -0.00315 -0.00313 -0.01209 0.00041 -0.00204 86 4ZZ -0.00604 -0.00619 0.00940 -0.00284 -0.00330 87 4XY -0.00127 0.00546 0.00067 0.01151 -0.00299 88 4XZ 0.00970 -0.00128 0.00920 -0.00325 0.00746 89 4YZ -0.00282 0.01059 -0.00094 0.00979 -0.00651 90 13 C 1S -0.03752 -0.05984 -0.03963 -0.04374 0.00433 91 2S 0.06587 0.11992 0.08025 0.08591 0.01204 92 2PX -0.11260 0.00404 -0.13331 -0.22839 -0.03247 93 2PY -0.08385 -0.13714 -0.05797 -0.07181 -0.06697 94 2PZ -0.09051 -0.19209 -0.08745 -0.02103 -0.04953 95 3S 0.04481 0.15024 0.06619 0.09937 -0.01031 96 3PX -0.03593 0.03592 -0.06199 -0.13356 0.00756 97 3PY -0.03064 -0.05886 -0.01782 -0.03300 -0.02001 98 3PZ -0.01875 -0.09111 -0.03682 0.01013 -0.00980 99 4XX 0.00180 -0.01117 0.00410 0.00504 0.00286 100 4YY -0.00268 -0.00060 -0.01216 -0.00006 -0.00307 101 4ZZ -0.00121 0.00118 0.00104 -0.01257 0.00108 102 4XY 0.00686 0.00291 -0.00186 0.00829 0.00376 103 4XZ 0.00699 0.00277 0.00679 -0.00060 0.00449 104 4YZ 0.00631 0.00811 -0.00133 0.00110 0.00423 105 14 H 1S -0.02508 -0.02022 -0.03495 -0.01136 -0.03551 106 2S -0.02397 -0.04242 -0.06562 -0.00182 -0.02946 107 15 H 1S 0.11237 -0.14066 0.12618 -0.18501 0.11585 108 2S 0.02524 -0.12918 0.11344 -0.17679 0.05297 109 16 H 1S -0.02536 -0.02496 -0.00788 -0.03215 -0.01329 110 2S -0.03140 -0.04296 0.00921 -0.06983 -0.01225 81 82 83 84 85 81 3PX 0.11106 82 3PY -0.01566 0.04942 83 3PZ -0.06904 0.00506 0.09040 84 4XX 0.00361 0.00089 -0.00205 0.00088 85 4YY -0.00055 -0.00303 0.00168 -0.00023 0.00112 86 4ZZ -0.00204 0.00297 -0.00019 0.00027 -0.00019 87 4XY -0.00062 -0.00052 0.00370 0.00017 0.00002 88 4XZ -0.00076 0.00309 -0.00198 -0.00003 -0.00047 89 4YZ 0.00218 -0.00038 0.00129 -0.00012 0.00016 90 13 C 1S -0.00914 -0.00634 0.00224 -0.00106 0.00091 91 2S 0.02946 0.01742 0.00382 0.00154 -0.00265 92 2PX 0.07015 -0.06121 -0.08446 0.00902 0.00072 93 2PY -0.03855 -0.00331 0.01138 -0.00394 0.01353 94 2PZ -0.07099 -0.02699 0.02665 -0.00433 0.00119 95 3S 0.03797 0.00715 -0.00017 0.00269 -0.00344 96 3PX 0.05625 -0.03270 -0.05585 0.00626 -0.00081 97 3PY -0.01459 -0.00010 0.00422 -0.00179 0.00533 98 3PZ -0.03988 -0.00709 0.02041 -0.00377 0.00122 99 4XX -0.00752 0.00217 0.00492 -0.00003 -0.00021 100 4YY 0.00035 -0.00326 0.00084 -0.00027 0.00097 101 4ZZ 0.00406 -0.00078 -0.00639 0.00024 -0.00050 102 4XY -0.00082 -0.00027 0.00244 -0.00038 0.00015 103 4XZ 0.00109 0.00219 -0.00181 -0.00011 -0.00035 104 4YZ 0.00296 -0.00034 -0.00141 -0.00004 -0.00002 105 14 H 1S -0.00316 -0.00557 0.00583 -0.00171 0.00832 106 2S -0.01589 -0.01176 0.01477 -0.00298 0.00849 107 15 H 1S -0.03343 0.04822 -0.05745 -0.00084 -0.00437 108 2S -0.01996 0.04004 -0.04817 0.00148 -0.00374 109 16 H 1S 0.00188 -0.01216 -0.01636 0.00101 -0.00397 110 2S 0.00296 -0.00341 -0.02758 0.00072 -0.00361 86 87 88 89 90 86 4ZZ 0.00088 87 4XY -0.00034 0.00097 88 4XZ 0.00023 -0.00020 0.00068 89 4YZ -0.00008 0.00045 -0.00028 0.00115 90 13 C 1S -0.00032 -0.00375 -0.00320 -0.00368 2.05446 91 2S 0.00006 0.00700 0.00572 0.00697 -0.06076 92 2PX -0.00149 -0.00228 -0.00218 -0.00891 0.00524 93 2PY -0.00222 0.00068 -0.00703 0.00063 -0.00050 94 2PZ 0.01090 -0.00887 0.00077 -0.00109 -0.00137 95 3S -0.00073 0.00920 0.00430 0.00882 -0.19037 96 3PX -0.00226 -0.00012 -0.00007 -0.00623 -0.00809 97 3PY -0.00039 -0.00027 -0.00238 0.00001 0.00316 98 3PZ 0.00485 -0.00461 0.00056 0.00061 -0.00020 99 4XX 0.00005 -0.00002 0.00005 -0.00047 -0.01236 100 4YY -0.00055 0.00025 -0.00059 0.00027 -0.01892 101 4ZZ 0.00054 -0.00064 0.00039 -0.00031 -0.01738 102 4XY -0.00027 0.00027 -0.00001 0.00030 -0.00106 103 4XZ 0.00026 -0.00014 0.00052 0.00007 -0.00340 104 4YZ -0.00048 0.00014 -0.00005 0.00010 0.00159 105 14 H 1S -0.00310 0.00383 -0.00319 0.00316 -0.05920 106 2S -0.00344 0.00197 -0.00445 0.00202 -0.01171 107 15 H 1S 0.00491 -0.00824 0.00885 -0.01052 0.01386 108 2S 0.00598 -0.00804 0.00632 -0.01019 0.01942 109 16 H 1S 0.00725 -0.00383 0.00461 -0.00008 -0.05921 110 2S 0.00725 -0.00572 0.00377 -0.00195 -0.01029 91 92 93 94 95 91 2S 0.31831 92 2PX -0.01266 0.35005 93 2PY 0.00080 0.02405 0.41111 94 2PZ 0.00293 0.04066 -0.00942 0.39567 95 3S 0.29593 -0.00533 -0.02777 -0.01790 0.30163 96 3PX 0.01155 0.21258 -0.01071 -0.02668 0.01545 97 3PY 0.00336 0.00723 0.16212 0.00658 -0.01163 98 3PZ 0.00574 -0.02398 0.01003 0.18062 -0.01012 99 4XX -0.01249 -0.00489 -0.00510 -0.00267 -0.01102 100 4YY 0.00164 0.00280 0.02176 -0.00401 0.00197 101 4ZZ -0.00166 0.00893 -0.01208 0.01205 -0.00029 102 4XY 0.00299 -0.00912 0.00093 -0.00447 0.00281 103 4XZ 0.00768 -0.00428 -0.00617 0.00302 0.00653 104 4YZ -0.00337 -0.00357 -0.00328 -0.01307 -0.00236 105 14 H 1S 0.11498 0.02459 0.26315 -0.03038 0.09446 106 2S 0.03178 0.00169 0.22963 -0.02709 0.01621 107 15 H 1S -0.03053 0.03036 0.00692 0.03124 -0.06226 108 2S -0.03843 0.07093 0.01085 0.06420 -0.06633 109 16 H 1S 0.11597 0.07850 -0.09797 0.23211 0.10541 110 2S 0.03263 0.06286 -0.08757 0.19489 0.02451 96 97 98 99 100 96 3PX 0.14262 97 3PY -0.00521 0.06644 98 3PZ -0.03866 0.01010 0.09130 99 4XX -0.00283 -0.00221 -0.00116 0.00138 100 4YY 0.00093 0.00816 -0.00100 -0.00038 0.00172 101 4ZZ 0.00480 -0.00421 0.00411 -0.00014 -0.00072 102 4XY -0.00473 0.00038 -0.00070 -0.00005 0.00023 103 4XZ -0.00174 -0.00198 0.00198 -0.00027 -0.00043 104 4YZ -0.00055 -0.00165 -0.00547 0.00015 0.00005 105 14 H 1S 0.00923 0.10313 -0.00447 -0.00798 0.01610 106 2S -0.00919 0.08813 -0.00127 -0.00422 0.01424 107 15 H 1S 0.02351 0.00986 0.01421 0.00361 -0.00583 108 2S 0.04128 0.01137 0.02184 0.00252 -0.00553 109 16 H 1S 0.03221 -0.03170 0.09575 -0.00621 -0.00666 110 2S 0.02145 -0.02834 0.07916 -0.00337 -0.00746 101 102 103 104 105 101 4ZZ 0.00148 102 4XY -0.00045 0.00048 103 4XZ 0.00037 0.00009 0.00058 104 4YZ -0.00032 0.00024 -0.00009 0.00062 105 14 H 1S -0.00887 0.00206 -0.00186 -0.00221 0.21527 106 2S -0.00886 0.00213 -0.00342 -0.00070 0.16410 107 15 H 1S 0.00651 -0.00328 0.00440 -0.00182 -0.02351 108 2S 0.00753 -0.00512 0.00273 -0.00370 -0.02374 109 16 H 1S 0.01219 -0.00373 0.00597 -0.00859 -0.03392 110 2S 0.01176 -0.00411 0.00441 -0.00670 -0.05871 106 107 108 109 110 106 2S 0.14225 107 15 H 1S -0.02772 0.21663 108 2S -0.02885 0.17710 0.16638 109 16 H 1S -0.06162 0.02809 0.04837 0.21525 110 2S -0.06641 0.05201 0.06878 0.16203 0.14012 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05375 2 2S -0.01317 0.31578 3 2PX 0.00000 0.00000 0.34484 4 2PY 0.00000 0.00000 0.00000 0.40848 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.40085 6 3S -0.03314 0.22722 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12612 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08341 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10069 10 4XX -0.00098 -0.00932 0.00000 0.00000 0.00000 11 4YY -0.00138 -0.00047 0.00000 0.00000 0.00000 12 4ZZ -0.00150 0.00076 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00201 0.03177 0.02371 0.02497 0.04954 17 2S -0.00106 0.01531 0.01684 0.01388 0.03024 18 3 H 1S -0.00202 0.03249 0.00239 0.02452 0.07137 19 2S -0.00117 0.01687 0.00112 0.01350 0.04433 20 4 C 1S 0.00000 -0.00063 0.00000 -0.00301 0.00000 21 2S -0.00063 0.01269 -0.00001 0.04324 0.00000 22 2PX 0.00000 0.00001 0.01995 -0.00001 0.00000 23 2PY -0.00300 0.04322 0.00002 0.09703 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00474 25 3S -0.00040 0.01152 -0.00003 0.03252 0.00000 26 3PX 0.00000 0.00002 0.02867 -0.00002 0.00000 27 3PY -0.00174 0.02192 0.00003 0.01967 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00492 29 4XX 0.00000 -0.00046 0.00000 -0.00110 0.00000 30 4YY -0.00028 0.00328 0.00000 0.00164 0.00000 31 4ZZ 0.00000 -0.00059 0.00000 -0.00133 0.00000 32 4XY 0.00000 0.00000 0.00217 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00233 35 5 H 1S 0.00000 -0.00020 -0.00001 -0.00048 -0.00013 36 2S 0.00020 -0.00327 -0.00024 -0.00564 -0.00172 37 6 H 1S 0.00000 -0.00021 -0.00001 -0.00048 -0.00011 38 2S 0.00021 -0.00335 0.00005 -0.00576 -0.00189 39 7 C 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 40 2S 0.00000 -0.00029 0.00049 -0.00006 0.00008 41 2PX 0.00000 0.00025 0.00683 0.00050 0.00128 42 2PY 0.00000 0.00003 0.00097 0.00000 0.00015 43 2PZ 0.00000 0.00013 0.00158 0.00014 0.00007 44 3S 0.00018 -0.00180 0.00351 -0.00050 -0.00018 45 3PX 0.00010 -0.00079 0.01597 0.00159 0.00552 46 3PY -0.00001 0.00034 0.00257 -0.00020 0.00033 47 3PZ -0.00002 0.00032 0.00586 0.00036 -0.00095 48 4XX 0.00000 0.00012 0.00020 0.00011 0.00012 49 4YY 0.00000 -0.00001 -0.00002 -0.00001 0.00000 50 4ZZ 0.00000 -0.00002 -0.00001 0.00000 -0.00001 51 4XY 0.00000 0.00002 0.00013 0.00000 0.00003 52 4XZ 0.00000 0.00004 0.00015 0.00003 0.00000 53 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 54 8 H 1S 0.00000 -0.00005 -0.00003 -0.00001 -0.00011 55 2S 0.00005 -0.00107 -0.00133 -0.00004 -0.00202 56 9 H 1S 0.00000 -0.00001 -0.00002 -0.00003 0.00000 57 2S 0.00001 -0.00011 -0.00080 -0.00065 -0.00007 58 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 -0.00001 -0.00006 0.00000 0.00000 60 2PX 0.00000 -0.00007 -0.00018 0.00000 0.00000 61 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S 0.00001 -0.00014 -0.00002 0.00000 -0.00001 64 3PX 0.00010 -0.00201 -0.00309 -0.00001 0.00000 65 3PY 0.00000 0.00000 0.00001 0.00010 0.00000 66 3PZ 0.00000 0.00001 0.00002 0.00000 0.00018 67 4XX 0.00000 0.00000 0.00004 0.00000 0.00000 68 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00015 0.00000 0.00000 75 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 77 2PX 0.00000 -0.00001 -0.00009 0.00000 0.00000 78 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 3S 0.00000 0.00000 -0.00040 -0.00008 0.00000 81 3PX 0.00002 -0.00054 -0.00388 0.00016 0.00002 82 3PY 0.00000 -0.00001 -0.00068 0.00001 0.00000 83 3PZ 0.00000 0.00000 0.00004 0.00000 0.00013 84 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 92 2PX 0.00000 0.00000 -0.00001 -0.00003 0.00000 93 2PY 0.00000 -0.00001 -0.00002 -0.00003 0.00000 94 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 95 3S 0.00000 -0.00002 -0.00046 0.00000 -0.00004 96 3PX 0.00000 -0.00005 -0.00050 -0.00101 -0.00022 97 3PY 0.00001 -0.00021 0.00021 -0.00012 0.00003 98 3PZ 0.00000 0.00002 -0.00008 -0.00019 -0.00003 99 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00001 0.00003 0.00005 0.00000 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 16 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 110 2S 0.00001 -0.00015 -0.00059 -0.00004 -0.00016 6 7 8 9 10 6 3S 0.27938 7 3PX 0.00000 0.14989 8 3PY 0.00000 0.00000 0.05995 9 3PZ 0.00000 0.00000 0.00000 0.08591 10 4XX -0.00667 0.00000 0.00000 0.00000 0.00100 11 4YY -0.00053 0.00000 0.00000 0.00000 -0.00001 12 4ZZ 0.00208 0.00000 0.00000 0.00000 0.00003 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.04175 0.01401 0.01272 0.02581 -0.00021 17 2S 0.02059 0.01787 0.00942 0.02312 0.00055 18 3 H 1S 0.04237 0.00079 0.01501 0.04036 -0.00087 19 2S 0.02191 -0.00004 0.01160 0.04111 -0.00122 20 4 C 1S -0.00040 0.00000 -0.00174 0.00000 0.00000 21 2S 0.01152 -0.00002 0.02195 0.00000 -0.00046 22 2PX 0.00003 0.02868 -0.00002 0.00000 0.00000 23 2PY 0.03245 0.00002 0.01968 0.00000 -0.00110 24 2PZ 0.00000 0.00000 0.00000 0.00492 0.00000 25 3S 0.00683 -0.00006 0.01248 0.00000 -0.00115 26 3PX 0.00006 0.04557 -0.00003 0.00000 0.00000 27 3PY 0.01237 0.00003 0.00352 0.00000 -0.00090 28 3PZ 0.00000 0.00000 0.00000 0.00592 0.00000 29 4XX -0.00115 0.00000 -0.00091 0.00000 0.00002 30 4YY 0.00336 0.00000 0.00039 0.00000 -0.00006 31 4ZZ -0.00154 0.00000 -0.00153 0.00000 0.00001 32 4XY 0.00000 0.00139 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00105 0.00000 35 5 H 1S -0.00214 0.00006 -0.00253 -0.00100 0.00000 36 2S -0.00764 -0.00036 -0.00610 -0.00287 0.00018 37 6 H 1S -0.00286 -0.00014 -0.00298 -0.00060 0.00000 38 2S -0.00985 0.00030 -0.00731 -0.00312 0.00012 39 7 C 1S 0.00020 -0.00001 0.00009 0.00001 0.00000 40 2S -0.00181 0.00094 -0.00099 0.00012 0.00009 41 2PX 0.00077 0.01689 0.00064 0.00533 0.00022 42 2PY 0.00133 0.00284 0.00045 0.00058 0.00007 43 2PZ 0.00054 0.00569 0.00057 -0.00112 0.00011 44 3S -0.00367 0.00566 -0.00211 -0.00042 0.00041 45 3PX -0.00021 0.02117 0.00085 0.01067 0.00098 46 3PY 0.00230 0.00409 0.00080 0.00066 0.00014 47 3PZ 0.00094 0.01085 0.00071 -0.00390 0.00034 48 4XX 0.00083 0.00093 0.00036 0.00037 -0.00001 49 4YY -0.00025 -0.00017 -0.00001 -0.00003 0.00000 50 4ZZ -0.00021 -0.00026 -0.00014 -0.00008 0.00000 51 4XY 0.00005 0.00018 0.00001 0.00006 0.00000 52 4XZ 0.00011 0.00021 0.00007 0.00000 -0.00001 53 4YZ 0.00001 0.00002 0.00000 0.00000 0.00000 54 8 H 1S -0.00068 -0.00133 -0.00038 -0.00092 0.00000 55 2S -0.00389 -0.00578 -0.00084 -0.00403 0.00001 56 9 H 1S -0.00078 -0.00067 0.00021 -0.00013 0.00000 57 2S -0.00286 -0.00300 0.00116 -0.00061 -0.00006 58 10 C 1S 0.00001 0.00008 0.00000 0.00000 0.00000 59 2S -0.00007 -0.00152 0.00000 0.00000 0.00000 60 2PX -0.00179 -0.00303 -0.00001 0.00001 0.00004 61 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 62 2PZ 0.00002 0.00000 0.00000 -0.00016 0.00000 63 3S 0.00047 0.00090 0.00000 -0.00002 0.00005 64 3PX -0.01022 -0.00896 -0.00004 0.00003 0.00060 65 3PY 0.00000 0.00001 0.00043 0.00000 0.00000 66 3PZ 0.00009 0.00009 0.00000 0.00065 -0.00001 67 4XX 0.00006 0.00069 0.00000 0.00000 0.00000 68 4YY -0.00003 -0.00014 0.00000 0.00000 0.00000 69 4ZZ -0.00001 -0.00016 0.00000 0.00000 0.00000 70 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 71 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 72 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 11 H 1S -0.00001 0.00007 0.00000 -0.00002 0.00000 74 2S -0.00019 0.00118 0.00000 -0.00021 0.00000 75 12 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 76 2S -0.00017 -0.00038 -0.00007 0.00000 0.00000 77 2PX -0.00092 -0.00368 0.00047 0.00002 0.00000 78 2PY -0.00007 -0.00038 0.00002 0.00000 0.00000 79 2PZ 0.00001 0.00004 -0.00001 0.00024 0.00000 80 3S -0.00048 -0.00218 -0.00069 0.00001 -0.00001 81 3PX -0.00493 -0.01536 0.00237 0.00010 0.00006 82 3PY -0.00041 -0.00256 0.00001 0.00001 -0.00001 83 3PZ 0.00005 0.00016 -0.00003 0.00131 0.00000 84 4XX 0.00001 0.00003 -0.00002 0.00000 0.00000 85 4YY 0.00001 0.00000 0.00001 0.00000 0.00000 86 4ZZ -0.00001 -0.00001 0.00000 0.00000 0.00000 87 4XY -0.00001 0.00000 0.00001 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 C 1S 0.00001 0.00003 0.00000 0.00000 0.00000 91 2S -0.00027 -0.00091 -0.00012 -0.00014 0.00000 92 2PX 0.00000 -0.00058 -0.00044 -0.00035 0.00000 93 2PY -0.00081 -0.00068 -0.00077 -0.00011 0.00000 94 2PZ 0.00012 -0.00008 -0.00006 0.00000 0.00000 95 3S -0.00136 -0.00313 -0.00022 -0.00031 -0.00001 96 3PX -0.00003 -0.00210 -0.00218 -0.00154 -0.00006 97 3PY -0.00211 -0.00007 -0.00086 0.00003 -0.00001 98 3PZ 0.00051 -0.00054 -0.00034 0.00001 -0.00002 99 4XX 0.00005 0.00021 -0.00012 0.00005 0.00000 100 4YY 0.00006 0.00003 0.00006 0.00000 0.00000 101 4ZZ -0.00004 -0.00012 0.00001 -0.00002 0.00000 102 4XY 0.00001 0.00003 0.00001 0.00001 0.00000 103 4XZ 0.00001 0.00002 -0.00001 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 105 14 H 1S 0.00002 0.00000 0.00005 0.00000 0.00000 106 2S 0.00048 0.00034 0.00064 0.00006 0.00000 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00006 -0.00008 0.00000 0.00003 0.00000 109 16 H 1S -0.00038 -0.00057 -0.00006 -0.00035 0.00000 110 2S -0.00257 -0.00295 0.00022 -0.00145 0.00002 11 12 13 14 15 11 4YY 0.00063 12 4ZZ -0.00010 0.00096 13 4XY 0.00000 0.00000 0.00082 14 4XZ 0.00000 0.00000 0.00000 0.00053 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00153 16 2 H 1S -0.00073 0.00101 0.00107 0.00184 0.00235 17 2S -0.00101 0.00082 0.00020 0.00031 0.00056 18 3 H 1S -0.00071 0.00338 0.00009 0.00017 0.00325 19 2S -0.00102 0.00296 0.00004 0.00000 0.00068 20 4 C 1S -0.00028 0.00000 0.00000 0.00000 0.00000 21 2S 0.00328 -0.00059 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00216 0.00000 0.00000 23 2PY 0.00164 -0.00133 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00233 25 3S 0.00336 -0.00154 0.00000 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00139 0.00000 0.00000 27 3PY 0.00039 -0.00153 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00105 29 4XX -0.00006 0.00001 0.00000 0.00000 0.00000 30 4YY 0.00002 -0.00001 0.00000 0.00000 0.00000 31 4ZZ -0.00001 0.00002 0.00000 0.00000 0.00000 32 4XY 0.00000 0.00000 -0.00009 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00039 35 5 H 1S 0.00004 0.00000 0.00000 0.00000 0.00009 36 2S 0.00001 0.00009 0.00001 0.00000 0.00039 37 6 H 1S 0.00003 0.00000 0.00003 0.00000 0.00006 38 2S -0.00002 0.00019 0.00014 -0.00001 0.00027 39 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 2S -0.00001 -0.00001 0.00005 0.00005 0.00001 41 2PX -0.00001 0.00000 0.00015 0.00014 0.00003 42 2PY -0.00001 0.00001 0.00000 0.00002 0.00000 43 2PZ 0.00000 -0.00001 0.00002 -0.00001 0.00000 44 3S -0.00007 -0.00013 0.00012 0.00011 0.00000 45 3PX -0.00010 -0.00017 0.00021 0.00017 0.00009 46 3PY -0.00006 0.00001 0.00001 0.00003 0.00000 47 3PZ -0.00001 -0.00008 0.00006 0.00000 0.00000 48 4XX 0.00000 0.00000 -0.00002 -0.00001 0.00000 49 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 50 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8 H 1S 0.00000 0.00001 0.00000 0.00002 0.00000 55 2S -0.00005 0.00014 0.00001 0.00011 0.00000 56 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00008 -0.00003 0.00000 -0.00001 0.00000 58 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S -0.00001 -0.00001 0.00000 0.00000 0.00000 64 3PX -0.00005 -0.00010 0.00000 0.00000 0.00000 65 3PY 0.00000 0.00000 -0.00004 0.00000 0.00000 66 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 67 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 3S 0.00000 0.00000 0.00001 0.00000 0.00000 81 3PX -0.00003 0.00000 0.00000 0.00000 0.00000 82 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 83 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 93 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 3S 0.00000 0.00001 0.00002 0.00000 0.00000 96 3PX -0.00002 0.00004 0.00013 -0.00002 0.00004 97 3PY 0.00000 0.00001 0.00004 0.00000 0.00001 98 3PZ 0.00000 0.00000 0.00005 0.00000 0.00000 99 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S -0.00001 0.00001 -0.00001 0.00000 -0.00002 16 17 18 19 20 16 2 H 1S 0.21401 17 2S 0.10807 0.14266 18 3 H 1S -0.00053 -0.00845 0.21360 19 2S -0.00806 -0.02441 0.10441 0.13251 20 4 C 1S 0.00000 0.00021 0.00000 0.00020 2.05375 21 2S -0.00021 -0.00335 -0.00020 -0.00327 -0.01317 22 2PX 0.00000 0.00005 -0.00001 -0.00026 0.00000 23 2PY -0.00049 -0.00577 -0.00048 -0.00562 0.00000 24 2PZ -0.00011 -0.00189 -0.00013 -0.00172 0.00000 25 3S -0.00286 -0.00985 -0.00214 -0.00765 -0.03314 26 3PX -0.00013 0.00030 0.00006 -0.00038 0.00000 27 3PY -0.00298 -0.00733 -0.00253 -0.00607 0.00000 28 3PZ -0.00059 -0.00311 -0.00100 -0.00287 0.00000 29 4XX 0.00000 0.00012 0.00000 0.00018 -0.00098 30 4YY 0.00003 -0.00002 0.00003 0.00001 -0.00138 31 4ZZ 0.00000 0.00019 0.00000 0.00009 -0.00150 32 4XY 0.00003 0.00014 0.00000 0.00001 0.00000 33 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 34 4YZ 0.00006 0.00027 0.00009 0.00039 0.00000 35 5 H 1S 0.00000 0.00036 -0.00002 -0.00116 -0.00202 36 2S 0.00036 0.00393 -0.00116 -0.00571 -0.00117 37 6 H 1S -0.00001 -0.00111 0.00000 0.00036 -0.00201 38 2S -0.00111 -0.00573 0.00036 0.00393 -0.00106 39 7 C 1S 0.00000 0.00003 0.00000 0.00003 0.00000 40 2S -0.00003 -0.00068 -0.00003 -0.00065 0.00000 41 2PX -0.00011 -0.00237 -0.00005 -0.00051 0.00000 42 2PY 0.00000 -0.00003 0.00000 0.00001 0.00000 43 2PZ 0.00000 0.00000 -0.00009 -0.00176 0.00000 44 3S -0.00120 -0.00430 -0.00034 -0.00111 0.00000 45 3PX -0.00080 -0.00460 -0.00214 -0.00471 0.00000 46 3PY -0.00002 -0.00011 0.00000 -0.00002 0.00001 47 3PZ 0.00000 0.00000 -0.00080 -0.00317 0.00000 48 4XX 0.00002 0.00021 0.00000 -0.00004 0.00000 49 4YY 0.00000 -0.00001 0.00000 -0.00007 0.00000 50 4ZZ 0.00000 -0.00008 0.00000 0.00017 0.00000 51 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 52 4XZ 0.00000 0.00000 0.00001 0.00006 0.00000 53 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8 H 1S -0.00003 -0.00077 0.00000 0.00016 0.00000 55 2S -0.00092 -0.00250 0.00010 0.00169 0.00001 56 9 H 1S 0.00000 -0.00006 0.00000 -0.00029 0.00000 57 2S -0.00002 0.00047 -0.00018 -0.00107 0.00000 58 10 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 59 2S 0.00000 0.00007 0.00000 -0.00023 0.00000 60 2PX 0.00000 0.00006 -0.00002 -0.00053 0.00000 61 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 62 2PZ 0.00000 0.00002 0.00000 0.00010 0.00000 63 3S 0.00001 0.00016 -0.00015 -0.00078 0.00000 64 3PX -0.00009 0.00011 -0.00101 -0.00117 0.00002 65 3PY 0.00003 0.00021 -0.00008 -0.00028 0.00000 66 3PZ 0.00003 0.00009 -0.00017 0.00023 0.00000 67 4XX 0.00000 -0.00001 0.00000 -0.00002 0.00000 68 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 69 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00000 70 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 71 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00005 0.00000 74 2S 0.00000 -0.00008 0.00003 0.00074 0.00000 75 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00001 0.00000 77 2PX 0.00000 0.00004 0.00000 0.00013 0.00000 78 2PY 0.00000 0.00001 0.00000 -0.00004 0.00000 79 2PZ 0.00000 -0.00001 0.00000 0.00002 0.00000 80 3S 0.00000 0.00013 0.00001 0.00005 0.00001 81 3PX 0.00002 0.00064 0.00001 0.00089 0.00010 82 3PY 0.00001 0.00029 -0.00005 -0.00045 0.00000 83 3PZ 0.00000 -0.00012 -0.00002 0.00014 0.00000 84 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 85 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00001 0.00000 0.00002 0.00000 92 2PX 0.00000 0.00009 0.00000 0.00003 0.00000 93 2PY 0.00000 0.00005 0.00000 0.00005 0.00000 94 2PZ 0.00000 0.00000 0.00000 0.00003 0.00000 95 3S 0.00001 0.00023 0.00000 0.00010 0.00018 96 3PX 0.00005 0.00079 0.00006 0.00055 0.00010 97 3PY 0.00000 0.00010 0.00000 0.00017 -0.00001 98 3PZ 0.00000 0.00000 0.00002 0.00018 -0.00002 99 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00005 0.00000 -0.00005 0.00001 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00001 0.00000 -0.00002 0.00000 109 16 H 1S 0.00000 0.00006 0.00000 0.00000 0.00000 110 2S 0.00004 0.00073 0.00000 0.00000 0.00005 21 22 23 24 25 21 2S 0.31577 22 2PX 0.00000 0.34491 23 2PY 0.00000 0.00000 0.40841 24 2PZ 0.00000 0.00000 0.00000 0.40086 25 3S 0.22723 0.00000 0.00000 0.00000 0.27941 26 3PX 0.00000 0.12606 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.08347 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.10068 0.00000 29 4XX -0.00930 0.00000 0.00000 0.00000 -0.00665 30 4YY -0.00048 0.00000 0.00000 0.00000 -0.00055 31 4ZZ 0.00076 0.00000 0.00000 0.00000 0.00208 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S 0.03249 0.00232 0.02462 0.07133 0.04237 36 2S 0.01687 0.00108 0.01356 0.04431 0.02193 37 6 H 1S 0.03176 0.02388 0.02474 0.04960 0.04175 38 2S 0.01531 0.01696 0.01374 0.03028 0.02058 39 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 40 2S 0.00000 -0.00002 0.00000 0.00000 -0.00027 41 2PX 0.00000 -0.00001 -0.00003 0.00000 -0.00001 42 2PY -0.00001 -0.00002 -0.00003 0.00000 -0.00080 43 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00012 44 3S -0.00002 -0.00047 0.00000 -0.00004 -0.00136 45 3PX -0.00005 -0.00051 -0.00100 -0.00022 -0.00003 46 3PY -0.00021 0.00021 -0.00011 0.00003 -0.00210 47 3PZ 0.00002 -0.00008 -0.00019 -0.00003 0.00051 48 4XX 0.00000 0.00000 0.00000 0.00000 0.00005 49 4YY 0.00000 0.00000 0.00000 0.00000 0.00006 50 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00004 51 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 52 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 53 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00038 55 2S -0.00015 -0.00059 -0.00004 -0.00016 -0.00257 56 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 57 2S 0.00001 0.00003 0.00005 0.00000 0.00048 58 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 -0.00001 0.00000 0.00000 -0.00016 60 2PX -0.00001 -0.00009 0.00000 0.00000 -0.00092 61 2PY 0.00000 -0.00001 0.00000 0.00000 -0.00007 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 63 3S 0.00000 -0.00040 -0.00008 0.00000 -0.00048 64 3PX -0.00054 -0.00390 0.00017 0.00002 -0.00494 65 3PY -0.00001 -0.00066 0.00001 0.00000 -0.00040 66 3PZ 0.00000 0.00004 0.00000 0.00013 0.00005 67 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 68 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 69 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 70 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 71 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00006 75 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 76 2S -0.00001 -0.00006 0.00000 0.00000 -0.00007 77 2PX -0.00007 -0.00018 0.00000 0.00000 -0.00179 78 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 80 3S -0.00014 -0.00002 0.00000 -0.00001 0.00047 81 3PX -0.00201 -0.00309 -0.00001 0.00000 -0.01023 82 3PY 0.00000 0.00001 0.00010 0.00000 -0.00001 83 3PZ 0.00001 0.00002 0.00000 0.00018 0.00009 84 4XX 0.00000 0.00004 0.00000 0.00000 0.00006 85 4YY 0.00000 0.00000 0.00000 0.00000 -0.00003 86 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 C 1S 0.00000 -0.00001 0.00000 0.00000 0.00020 91 2S -0.00029 0.00050 -0.00006 0.00008 -0.00181 92 2PX 0.00025 0.00681 0.00051 0.00128 0.00075 93 2PY 0.00003 0.00099 0.00001 0.00016 0.00135 94 2PZ 0.00013 0.00158 0.00014 0.00007 0.00054 95 3S -0.00181 0.00351 -0.00050 -0.00018 -0.00368 96 3PX -0.00079 0.01588 0.00164 0.00550 -0.00025 97 3PY 0.00034 0.00263 -0.00020 0.00034 0.00232 98 3PZ 0.00032 0.00585 0.00037 -0.00095 0.00094 99 4XX 0.00012 0.00020 0.00011 0.00012 0.00083 100 4YY -0.00001 -0.00002 -0.00001 0.00000 -0.00025 101 4ZZ -0.00002 -0.00001 0.00000 -0.00001 -0.00021 102 4XY 0.00002 0.00013 0.00000 0.00003 0.00005 103 4XZ 0.00004 0.00015 0.00003 -0.00001 0.00011 104 4YZ 0.00000 0.00001 0.00000 0.00000 0.00001 105 14 H 1S -0.00001 -0.00002 -0.00003 0.00000 -0.00078 106 2S -0.00011 -0.00080 -0.00065 -0.00007 -0.00286 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 108 2S 0.00000 0.00015 0.00000 0.00000 -0.00019 109 16 H 1S -0.00005 -0.00003 -0.00001 -0.00011 -0.00068 110 2S -0.00107 -0.00133 -0.00005 -0.00203 -0.00389 26 27 28 29 30 26 3PX 0.14973 27 3PY 0.00000 0.06010 28 3PZ 0.00000 0.00000 0.08587 29 4XX 0.00000 0.00000 0.00000 0.00100 30 4YY 0.00000 0.00000 0.00000 -0.00001 0.00063 31 4ZZ 0.00000 0.00000 0.00000 0.00003 -0.00010 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S 0.00076 0.01507 0.04034 -0.00087 -0.00071 36 2S -0.00006 0.01164 0.04108 -0.00123 -0.00100 37 6 H 1S 0.01410 0.01259 0.02585 -0.00020 -0.00074 38 2S 0.01798 0.00929 0.02315 0.00056 -0.00103 39 7 C 1S 0.00003 0.00000 0.00000 0.00000 0.00000 40 2S -0.00092 -0.00011 -0.00014 0.00000 0.00000 41 2PX -0.00059 -0.00044 -0.00035 0.00000 0.00000 42 2PY -0.00068 -0.00076 -0.00011 0.00000 0.00000 43 2PZ -0.00008 -0.00006 0.00000 0.00000 0.00000 44 3S -0.00314 -0.00021 -0.00031 -0.00001 0.00000 45 3PX -0.00214 -0.00218 -0.00154 -0.00006 -0.00002 46 3PY -0.00006 -0.00084 0.00004 -0.00001 0.00000 47 3PZ -0.00054 -0.00034 0.00001 -0.00002 0.00000 48 4XX 0.00021 -0.00012 0.00005 0.00000 0.00000 49 4YY 0.00003 0.00006 0.00000 0.00000 0.00000 50 4ZZ -0.00013 0.00001 -0.00002 0.00000 0.00000 51 4XY 0.00003 0.00001 0.00001 0.00000 0.00000 52 4XZ 0.00002 -0.00001 0.00000 0.00000 0.00000 53 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 54 8 H 1S -0.00058 -0.00006 -0.00035 0.00000 0.00000 55 2S -0.00296 0.00023 -0.00145 0.00002 -0.00001 56 9 H 1S 0.00000 0.00005 0.00000 0.00000 0.00000 57 2S 0.00034 0.00063 0.00006 0.00000 0.00000 58 10 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 59 2S -0.00038 -0.00007 0.00000 0.00000 0.00000 60 2PX -0.00370 0.00048 0.00002 0.00000 0.00000 61 2PY -0.00037 0.00002 0.00000 0.00000 0.00000 62 2PZ 0.00004 -0.00001 0.00024 0.00000 0.00000 63 3S -0.00219 -0.00068 0.00001 -0.00001 0.00000 64 3PX -0.01543 0.00239 0.00010 0.00006 -0.00003 65 3PY -0.00250 0.00001 0.00001 -0.00001 0.00000 66 3PZ 0.00016 -0.00003 0.00131 0.00000 0.00000 67 4XX 0.00003 -0.00002 0.00000 0.00000 0.00000 68 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 69 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 70 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 71 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S -0.00008 0.00000 0.00003 0.00000 0.00000 75 12 C 1S 0.00008 0.00000 0.00000 0.00000 0.00000 76 2S -0.00152 0.00000 0.00000 0.00000 0.00000 77 2PX -0.00302 -0.00003 0.00001 0.00004 0.00000 78 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 -0.00016 0.00000 0.00000 80 3S 0.00090 -0.00001 -0.00002 0.00005 -0.00001 81 3PX -0.00895 -0.00007 0.00003 0.00059 -0.00005 82 3PY 0.00003 0.00044 0.00000 0.00000 0.00000 83 3PZ 0.00009 0.00000 0.00065 -0.00001 0.00000 84 4XX 0.00069 0.00000 0.00000 0.00000 0.00000 85 4YY -0.00014 0.00000 0.00000 0.00000 0.00000 86 4ZZ -0.00016 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 C 1S -0.00001 0.00009 0.00001 0.00000 0.00000 91 2S 0.00095 -0.00100 0.00012 0.00009 -0.00001 92 2PX 0.01680 0.00069 0.00531 0.00022 -0.00001 93 2PY 0.00291 0.00044 0.00059 0.00007 -0.00001 94 2PZ 0.00567 0.00058 -0.00112 0.00011 0.00000 95 3S 0.00567 -0.00213 -0.00043 0.00041 -0.00007 96 3PX 0.02102 0.00092 0.01064 0.00097 -0.00009 97 3PY 0.00420 0.00077 0.00069 0.00014 -0.00006 98 3PZ 0.01082 0.00074 -0.00389 0.00033 -0.00001 99 4XX 0.00092 0.00037 0.00037 -0.00001 0.00000 100 4YY -0.00016 -0.00001 -0.00003 0.00000 0.00000 101 4ZZ -0.00026 -0.00014 -0.00008 0.00000 0.00000 102 4XY 0.00018 0.00001 0.00006 0.00000 0.00000 103 4XZ 0.00021 0.00007 0.00000 -0.00001 0.00000 104 4YZ 0.00002 0.00000 0.00000 0.00000 0.00000 105 14 H 1S -0.00067 0.00021 -0.00013 0.00000 0.00000 106 2S -0.00300 0.00115 -0.00061 -0.00006 0.00008 107 15 H 1S 0.00007 0.00000 -0.00002 0.00000 0.00000 108 2S 0.00118 0.00000 -0.00021 0.00000 0.00000 109 16 H 1S -0.00132 -0.00039 -0.00092 0.00000 0.00000 110 2S -0.00576 -0.00086 -0.00403 0.00001 -0.00005 31 32 33 34 35 31 4ZZ 0.00096 32 4XY 0.00000 0.00082 33 4XZ 0.00000 0.00000 0.00053 34 4YZ 0.00000 0.00000 0.00000 0.00153 35 5 H 1S 0.00338 0.00009 0.00016 0.00326 0.21360 36 2S 0.00295 0.00003 0.00000 0.00069 0.10441 37 6 H 1S 0.00101 0.00106 0.00186 0.00233 -0.00053 38 2S 0.00083 0.00020 0.00031 0.00055 -0.00845 39 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 2S 0.00000 0.00000 0.00000 0.00000 0.00000 41 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 42 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 3S 0.00001 0.00002 0.00000 0.00000 0.00000 45 3PX 0.00004 0.00014 -0.00002 0.00004 0.00006 46 3PY 0.00001 0.00004 0.00000 0.00001 0.00000 47 3PZ 0.00000 0.00005 0.00000 0.00000 0.00002 48 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 50 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00001 -0.00001 0.00000 -0.00002 0.00000 56 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 0.00000 0.00000 0.00000 58 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S 0.00000 0.00001 0.00000 0.00000 0.00001 64 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 65 3PY 0.00000 0.00001 0.00000 0.00000 -0.00005 66 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 67 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 78 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 3S -0.00001 0.00000 0.00000 0.00000 -0.00015 81 3PX -0.00010 0.00000 0.00000 0.00000 -0.00101 82 3PY 0.00000 -0.00004 0.00000 0.00000 -0.00007 83 3PZ 0.00000 0.00000 -0.00002 0.00000 -0.00017 84 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S -0.00001 0.00005 0.00005 0.00001 -0.00003 92 2PX 0.00000 0.00015 0.00013 0.00003 -0.00005 93 2PY 0.00001 0.00000 0.00003 0.00000 0.00000 94 2PZ -0.00001 0.00002 -0.00001 0.00000 -0.00009 95 3S -0.00013 0.00012 0.00011 0.00000 -0.00034 96 3PX -0.00017 0.00021 0.00016 0.00010 -0.00214 97 3PY 0.00001 0.00001 0.00003 0.00000 0.00000 98 3PZ -0.00008 0.00006 0.00000 0.00000 -0.00079 99 4XX 0.00000 -0.00002 -0.00001 0.00000 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00003 0.00000 -0.00001 0.00000 -0.00018 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00003 109 16 H 1S 0.00001 0.00000 0.00002 0.00000 0.00000 110 2S 0.00014 0.00001 0.00011 0.00000 0.00010 36 37 38 39 40 36 2S 0.13251 37 6 H 1S -0.00806 0.21401 38 2S -0.02441 0.10808 0.14267 39 7 C 1S 0.00000 0.00000 0.00000 2.05446 40 2S 0.00002 0.00000 0.00001 -0.01331 0.31831 41 2PX 0.00003 0.00000 0.00009 0.00000 0.00000 42 2PY 0.00005 0.00000 0.00005 0.00000 0.00000 43 2PZ 0.00003 0.00000 0.00000 0.00000 0.00000 44 3S 0.00010 0.00001 0.00023 -0.03507 0.24036 45 3PX 0.00055 0.00005 0.00079 0.00000 0.00000 46 3PY 0.00017 0.00000 0.00009 0.00000 0.00000 47 3PZ 0.00018 0.00000 0.00000 0.00000 0.00000 48 4XX 0.00000 0.00000 -0.00001 -0.00098 -0.00889 49 4YY 0.00000 0.00000 0.00000 -0.00150 0.00118 50 4ZZ 0.00000 0.00000 0.00000 -0.00137 -0.00118 51 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8 H 1S 0.00000 0.00000 0.00006 -0.00198 0.03206 55 2S 0.00000 0.00004 0.00073 -0.00095 0.01560 56 9 H 1S 0.00000 0.00000 0.00000 -0.00201 0.03206 57 2S -0.00005 0.00000 -0.00005 -0.00109 0.01525 58 10 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00058 59 2S 0.00001 0.00000 0.00000 -0.00062 0.01230 60 2PX 0.00013 0.00000 0.00004 -0.00141 0.02013 61 2PY -0.00004 0.00000 0.00001 -0.00076 0.01092 62 2PZ 0.00002 0.00000 -0.00001 -0.00094 0.01307 63 3S 0.00005 0.00000 0.00013 0.00026 0.00415 64 3PX 0.00088 0.00002 0.00064 -0.00073 0.01035 65 3PY -0.00045 0.00001 0.00029 -0.00041 0.00497 66 3PZ 0.00014 0.00000 -0.00012 0.00016 0.00122 67 4XX 0.00001 0.00000 0.00000 -0.00002 0.00026 68 4YY 0.00000 0.00000 0.00000 0.00001 -0.00037 69 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 70 4XY 0.00000 0.00000 0.00000 -0.00009 0.00091 71 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00083 72 4YZ 0.00000 0.00000 0.00000 -0.00008 0.00082 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00023 74 2S -0.00002 0.00000 0.00001 0.00027 -0.00412 75 12 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 76 2S -0.00023 0.00000 0.00007 0.00000 -0.00008 77 2PX -0.00053 0.00000 0.00006 0.00000 0.00000 78 2PY 0.00002 0.00000 0.00000 0.00000 -0.00025 79 2PZ 0.00010 0.00000 0.00002 0.00000 -0.00006 80 3S -0.00078 0.00002 0.00016 0.00002 -0.00073 81 3PX -0.00119 -0.00009 0.00012 -0.00005 0.00054 82 3PY -0.00028 0.00003 0.00021 0.00010 -0.00171 83 3PZ 0.00023 0.00003 0.00009 -0.00001 -0.00012 84 4XX -0.00002 0.00000 -0.00001 0.00000 0.00000 85 4YY -0.00001 0.00000 0.00000 0.00000 0.00001 86 4ZZ 0.00002 0.00000 0.00000 0.00000 0.00000 87 4XY -0.00001 0.00000 0.00000 0.00000 0.00002 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 90 13 C 1S 0.00003 0.00000 0.00003 0.00000 0.00000 91 2S -0.00065 -0.00003 -0.00068 0.00000 -0.00001 92 2PX -0.00051 -0.00011 -0.00237 0.00000 0.00000 93 2PY 0.00001 0.00000 -0.00003 0.00000 -0.00004 94 2PZ -0.00176 0.00000 0.00000 0.00000 0.00000 95 3S -0.00111 -0.00120 -0.00430 0.00004 -0.00063 96 3PX -0.00471 -0.00080 -0.00460 0.00000 0.00000 97 3PY -0.00002 -0.00002 -0.00012 0.00006 -0.00065 98 3PZ -0.00316 0.00000 0.00000 0.00000 0.00000 99 4XX -0.00003 0.00002 0.00021 0.00000 0.00000 100 4YY -0.00007 0.00000 -0.00001 0.00000 0.00000 101 4ZZ 0.00017 0.00000 -0.00008 0.00000 0.00000 102 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 103 4XZ 0.00006 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S -0.00030 0.00000 -0.00006 0.00000 0.00000 106 2S -0.00107 -0.00002 0.00047 0.00000 0.00001 107 15 H 1S 0.00005 0.00000 0.00000 0.00000 0.00000 108 2S 0.00074 0.00000 -0.00008 0.00000 0.00014 109 16 H 1S 0.00016 -0.00003 -0.00077 0.00000 0.00000 110 2S 0.00169 -0.00092 -0.00250 -0.00002 0.00028 41 42 43 44 45 41 2PX 0.34988 42 2PY 0.00000 0.41131 43 2PZ 0.00000 0.00000 0.39566 44 3S 0.00000 0.00000 0.00000 0.30158 45 3PX 0.12113 0.00000 0.00000 0.00000 0.14267 46 3PY 0.00000 0.09235 0.00000 0.00000 0.00000 47 3PZ 0.00000 0.00000 0.10292 0.00000 0.00000 48 4XX 0.00000 0.00000 0.00000 -0.00695 0.00000 49 4YY 0.00000 0.00000 0.00000 0.00126 0.00000 50 4ZZ 0.00000 0.00000 0.00000 -0.00019 0.00000 51 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8 H 1S 0.00857 0.01237 0.07721 0.03993 0.00486 55 2S 0.00490 0.00790 0.04631 0.01731 0.00366 56 9 H 1S 0.00091 0.09755 0.00114 0.03592 0.00047 57 2S 0.00002 0.06042 0.00072 0.01149 -0.00057 58 10 C 1S -0.00125 -0.00079 -0.00095 -0.00083 -0.00100 59 2S 0.01890 0.01140 0.01377 0.01544 0.01262 60 2PX -0.00034 0.01901 0.02997 0.02377 0.00230 61 2PY 0.01848 0.00040 0.01108 0.00851 0.00838 62 2PZ 0.03565 0.00913 0.00076 0.01425 0.02038 63 3S 0.00510 0.00855 0.00710 -0.00580 -0.00294 64 3PX 0.00447 0.00519 0.01083 0.01458 0.01699 65 3PY 0.00827 -0.00046 0.00335 0.00226 0.00684 66 3PZ 0.01291 -0.00135 0.00252 -0.00005 0.01325 67 4XX -0.00072 0.00064 0.00078 0.00075 -0.00128 68 4YY -0.00011 -0.00040 -0.00016 -0.00091 0.00025 69 4ZZ 0.00027 0.00032 -0.00057 -0.00020 0.00071 70 4XY 0.00018 -0.00002 0.00133 0.00051 0.00000 71 4XZ 0.00019 0.00106 -0.00005 0.00026 0.00000 72 4YZ 0.00134 -0.00001 0.00005 0.00044 0.00035 73 11 H 1S -0.00033 -0.00001 -0.00036 -0.00448 -0.00309 74 2S -0.00540 -0.00011 -0.00518 -0.01711 -0.01183 75 12 C 1S 0.00000 0.00000 0.00000 0.00006 0.00003 76 2S -0.00008 -0.00025 -0.00004 -0.00157 -0.00068 77 2PX 0.00000 -0.00002 -0.00004 -0.00104 -0.00003 78 2PY -0.00020 -0.00049 -0.00011 -0.00174 -0.00098 79 2PZ -0.00007 -0.00006 0.00000 -0.00123 -0.00088 80 3S 0.00077 -0.00406 0.00051 -0.00191 0.00286 81 3PX -0.00043 0.00065 0.00004 0.00006 -0.00267 82 3PY 0.00026 -0.00451 -0.00069 -0.00455 0.00124 83 3PZ 0.00020 0.00058 -0.00047 -0.00074 -0.00057 84 4XX 0.00000 0.00000 0.00000 -0.00003 0.00009 85 4YY 0.00001 0.00006 0.00002 0.00015 -0.00008 86 4ZZ 0.00000 0.00000 0.00000 0.00009 -0.00002 87 4XY 0.00000 0.00005 0.00003 0.00015 0.00002 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00004 0.00002 0.00000 0.00009 0.00017 90 13 C 1S 0.00000 0.00000 0.00000 0.00004 0.00000 91 2S 0.00000 -0.00004 0.00000 -0.00063 0.00000 92 2PX -0.00002 0.00000 0.00000 0.00000 -0.00122 93 2PY 0.00000 -0.00012 0.00000 -0.00166 -0.00001 94 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 95 3S 0.00000 -0.00166 0.00000 -0.00504 0.00000 96 3PX -0.00122 0.00001 0.00000 0.00000 -0.00692 97 3PY 0.00000 -0.00039 0.00000 -0.00457 0.00000 98 3PZ 0.00000 0.00000 -0.00070 0.00000 0.00000 99 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 100 4YY 0.00000 0.00001 0.00000 0.00005 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 -0.00002 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 106 2S 0.00000 0.00005 0.00000 0.00028 0.00003 107 15 H 1S 0.00000 0.00000 0.00000 0.00012 0.00012 108 2S 0.00020 0.00023 0.00010 0.00195 0.00157 109 16 H 1S 0.00000 -0.00001 -0.00001 0.00018 -0.00011 110 2S -0.00006 0.00050 -0.00014 0.00290 -0.00037 46 47 48 49 50 46 3PY 0.06638 47 3PZ 0.00000 0.09132 48 4XX 0.00000 0.00000 0.00138 49 4YY 0.00000 0.00000 -0.00013 0.00173 50 4ZZ 0.00000 0.00000 -0.00005 -0.00024 0.00148 51 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8 H 1S 0.00554 0.04410 -0.00091 -0.00106 0.00477 55 2S 0.00560 0.04118 -0.00120 -0.00271 0.00490 56 9 H 1S 0.05263 0.00023 -0.00099 0.00734 -0.00110 57 2S 0.05067 0.00007 -0.00150 0.00617 -0.00315 58 10 C 1S -0.00075 -0.00055 -0.00003 0.00001 0.00000 59 2S 0.00872 0.00597 0.00031 -0.00038 -0.00019 60 2PX 0.00796 0.01389 -0.00089 -0.00008 0.00021 61 2PY -0.00226 0.00456 0.00066 -0.00036 0.00015 62 2PZ 0.00411 0.00096 0.00091 0.00000 -0.00065 63 3S 0.00618 0.00341 0.00080 -0.00082 0.00030 64 3PX 0.00303 0.00946 -0.00153 0.00011 0.00127 65 3PY -0.00011 0.00138 0.00055 -0.00049 -0.00019 66 3PZ -0.00076 0.00713 0.00142 0.00024 -0.00113 67 4XX 0.00045 0.00108 0.00000 -0.00005 0.00005 68 4YY -0.00080 -0.00033 -0.00004 0.00005 -0.00008 69 4ZZ 0.00010 -0.00086 0.00001 -0.00008 0.00003 70 4XY -0.00002 0.00026 0.00000 0.00001 -0.00012 71 4XZ 0.00013 0.00002 0.00000 -0.00011 0.00002 72 4YZ 0.00000 0.00002 -0.00009 0.00001 -0.00001 73 11 H 1S -0.00017 -0.00198 0.00003 -0.00001 0.00006 74 2S -0.00043 -0.00664 0.00025 -0.00038 0.00076 75 12 C 1S 0.00011 0.00002 0.00000 0.00000 0.00000 76 2S -0.00230 -0.00032 0.00000 0.00003 0.00000 77 2PX -0.00064 -0.00067 -0.00001 0.00001 0.00001 78 2PY -0.00062 -0.00130 -0.00001 0.00013 -0.00001 79 2PZ -0.00042 -0.00010 0.00001 0.00001 0.00000 80 3S -0.00751 0.00040 -0.00003 0.00046 -0.00021 81 3PX 0.00022 -0.00101 -0.00015 0.00002 0.00013 82 3PY -0.00366 -0.00246 -0.00011 0.00063 -0.00019 83 3PZ 0.00088 -0.00193 0.00020 -0.00003 -0.00011 84 4XX -0.00002 -0.00004 0.00000 0.00000 0.00000 85 4YY 0.00022 0.00004 0.00000 0.00000 0.00000 86 4ZZ 0.00009 0.00004 0.00000 0.00000 0.00000 87 4XY 0.00014 0.00010 0.00000 0.00000 0.00000 88 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00007 0.00001 0.00000 0.00000 0.00000 90 13 C 1S 0.00006 0.00000 0.00000 0.00000 0.00000 91 2S -0.00064 0.00000 0.00000 0.00000 0.00000 92 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PY -0.00038 0.00000 0.00000 0.00001 0.00000 94 2PZ 0.00000 -0.00070 0.00000 0.00000 0.00000 95 3S -0.00457 0.00000 -0.00001 0.00005 0.00001 96 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PY 0.00049 0.00000 -0.00001 0.00002 0.00002 98 3PZ 0.00000 -0.00342 0.00000 0.00000 0.00000 99 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00002 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00002 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00016 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.00008 0.00008 0.00000 0.00000 0.00000 108 2S 0.00137 0.00076 0.00000 -0.00002 0.00000 109 16 H 1S 0.00085 -0.00044 0.00000 0.00000 0.00000 110 2S 0.00389 -0.00121 -0.00005 -0.00005 0.00003 51 52 53 54 55 51 4XY 0.00048 52 4XZ 0.00000 0.00058 53 4YZ 0.00000 0.00000 0.00062 54 8 H 1S 0.00022 0.00092 0.00154 0.21525 55 2S 0.00006 0.00016 0.00028 0.10666 0.14012 56 9 H 1S 0.00012 0.00001 0.00013 -0.00055 -0.00831 57 2S 0.00003 0.00000 0.00001 -0.00872 -0.02582 58 10 C 1S -0.00008 -0.00011 -0.00007 0.00000 0.00019 59 2S 0.00089 0.00102 0.00074 -0.00018 -0.00328 60 2PX 0.00023 0.00025 0.00122 -0.00021 -0.00260 61 2PY -0.00005 0.00102 -0.00003 -0.00002 0.00015 62 2PZ 0.00125 -0.00004 0.00005 -0.00040 -0.00623 63 3S 0.00021 0.00028 0.00021 -0.00093 -0.00310 64 3PX 0.00002 -0.00002 0.00017 0.00020 0.00068 65 3PY 0.00001 0.00012 0.00001 -0.00036 -0.00022 66 3PZ 0.00014 0.00007 0.00004 -0.00252 -0.00936 67 4XX -0.00003 -0.00001 -0.00001 0.00001 0.00007 68 4YY 0.00000 -0.00006 0.00000 -0.00001 -0.00025 69 4ZZ -0.00005 0.00002 -0.00002 0.00007 0.00077 70 4XY 0.00001 -0.00002 0.00001 -0.00001 -0.00005 71 4XZ 0.00000 0.00003 0.00000 0.00005 0.00018 72 4YZ 0.00002 0.00001 0.00000 0.00000 -0.00003 73 11 H 1S 0.00000 0.00005 0.00000 0.00000 0.00039 74 2S -0.00003 0.00014 -0.00002 0.00036 0.00436 75 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 76 2S 0.00001 0.00000 0.00000 0.00000 -0.00029 77 2PX 0.00000 0.00000 0.00001 0.00001 0.00050 78 2PY 0.00005 -0.00001 0.00004 -0.00001 -0.00086 79 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00061 80 3S 0.00007 -0.00002 0.00004 -0.00082 -0.00498 81 3PX 0.00000 -0.00001 0.00005 0.00017 0.00129 82 3PY 0.00009 -0.00002 0.00005 -0.00044 -0.00220 83 3PZ 0.00003 0.00001 0.00000 -0.00104 -0.00457 84 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 85 4YY 0.00000 0.00000 0.00000 0.00000 -0.00003 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00005 87 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 89 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 91 2S 0.00000 0.00000 0.00000 0.00000 0.00028 92 2PX 0.00000 0.00000 0.00000 0.00000 -0.00006 93 2PY 0.00000 0.00000 0.00000 -0.00001 0.00050 94 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00014 95 3S 0.00000 0.00000 0.00000 0.00018 0.00290 96 3PX -0.00002 0.00000 0.00000 -0.00011 -0.00036 97 3PY 0.00000 0.00000 0.00000 0.00085 0.00388 98 3PZ 0.00000 0.00000 -0.00002 -0.00044 -0.00121 99 4XX 0.00000 0.00000 0.00000 0.00000 -0.00005 100 4YY 0.00000 0.00000 0.00000 0.00000 -0.00005 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00003 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 106 2S 0.00000 0.00000 0.00000 0.00001 -0.00010 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 109 16 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00090 110 2S 0.00000 0.00000 0.00001 0.00090 0.00550 56 57 58 59 60 56 9 H 1S 0.21527 57 2S 0.10803 0.14224 58 10 C 1S 0.00000 0.00017 2.05244 59 2S -0.00018 -0.00256 -0.01368 0.32623 60 2PX -0.00015 -0.00216 0.00000 0.00000 0.37169 61 2PY -0.00046 -0.00604 0.00000 0.00000 0.00000 62 2PZ -0.00006 -0.00007 0.00000 0.00000 0.00000 63 3S -0.00255 -0.00758 -0.02838 0.19248 0.00000 64 3PX -0.00028 -0.00306 0.00000 0.00000 0.09809 65 3PY -0.00089 -0.00410 0.00000 0.00000 0.00000 66 3PZ 0.00036 0.00198 0.00000 0.00000 0.00000 67 4XX -0.00001 -0.00024 -0.00115 -0.00636 0.00000 68 4YY 0.00009 0.00093 -0.00135 -0.00224 0.00000 69 4ZZ -0.00001 -0.00026 -0.00125 -0.00430 0.00000 70 4XY 0.00004 0.00008 0.00000 0.00000 0.00000 71 4XZ -0.00001 -0.00007 0.00000 0.00000 0.00000 72 4YZ 0.00002 0.00006 0.00000 0.00000 0.00000 73 11 H 1S -0.00001 -0.00102 -0.00197 0.03078 0.02812 74 2S -0.00087 -0.00488 -0.00117 0.01202 0.01857 75 12 C 1S 0.00000 0.00000 0.00000 -0.00047 0.00000 76 2S 0.00000 0.00013 -0.00047 0.00965 0.00000 77 2PX 0.00000 0.00002 0.00000 0.00000 0.01252 78 2PY 0.00000 0.00044 -0.00256 0.03991 0.00000 79 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 80 3S 0.00012 0.00175 -0.00043 0.01236 0.00000 81 3PX -0.00001 -0.00004 0.00000 -0.00001 0.02353 82 3PY 0.00026 0.00284 -0.00184 0.02359 -0.00001 83 3PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 84 4XX 0.00000 0.00000 0.00000 -0.00042 0.00000 85 4YY 0.00000 -0.00001 -0.00025 0.00353 0.00000 86 4ZZ 0.00000 0.00000 0.00000 -0.00045 0.00000 87 4XY 0.00000 -0.00001 0.00000 0.00000 0.00192 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00001 0.00000 -0.00008 0.00000 92 2PX 0.00000 0.00000 0.00000 -0.00008 0.00000 93 2PY 0.00000 0.00005 0.00000 -0.00025 -0.00003 94 2PZ 0.00000 0.00000 0.00000 -0.00004 -0.00004 95 3S 0.00001 0.00028 0.00006 -0.00157 -0.00105 96 3PX 0.00000 0.00002 0.00003 -0.00069 -0.00003 97 3PY 0.00000 0.00016 0.00011 -0.00229 -0.00065 98 3PZ 0.00000 0.00000 0.00002 -0.00032 -0.00068 99 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 100 4YY 0.00000 0.00000 0.00000 0.00003 0.00001 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 102 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00001 0.00000 0.00013 0.00002 107 15 H 1S 0.00000 0.00000 0.00000 -0.00019 -0.00007 108 2S 0.00000 -0.00015 0.00020 -0.00280 -0.00101 109 16 H 1S 0.00000 0.00001 0.00000 0.00000 0.00001 110 2S -0.00001 -0.00010 0.00002 -0.00029 0.00050 61 62 63 64 65 61 2PY 0.41161 62 2PZ 0.00000 0.38600 63 3S 0.00000 0.00000 0.20898 64 3PX 0.00000 0.00000 0.00000 0.11112 65 3PY 0.07623 0.00000 0.00000 0.00000 0.04928 66 3PZ 0.00000 0.09152 0.00000 0.00000 0.00000 67 4XX 0.00000 0.00000 -0.00320 0.00000 0.00000 68 4YY 0.00000 0.00000 -0.00130 0.00000 0.00000 69 4ZZ 0.00000 0.00000 -0.00208 0.00000 0.00000 70 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 11 H 1S 0.02199 0.04762 0.04370 0.00933 0.01173 74 2S 0.01422 0.03272 0.03733 0.00632 0.01103 75 12 C 1S -0.00256 0.00000 -0.00043 0.00000 -0.00184 76 2S 0.03991 0.00000 0.01236 0.00001 0.02356 77 2PX 0.00000 0.00000 0.00000 0.02353 0.00001 78 2PY 0.09565 0.00000 0.03258 -0.00001 0.01833 79 2PZ 0.00000 0.00951 0.00000 0.00000 0.00000 80 3S 0.03258 0.00000 0.00212 -0.00001 0.01936 81 3PX 0.00001 0.00000 0.00001 0.03512 0.00001 82 3PY 0.01833 0.00000 0.01934 -0.00001 0.00270 83 3PZ 0.00000 0.01979 0.00000 0.00000 0.00000 84 4XX -0.00103 0.00000 -0.00132 0.00000 -0.00141 85 4YY 0.00194 0.00000 0.00365 0.00000 0.00096 86 4ZZ -0.00109 0.00000 -0.00143 0.00000 -0.00106 87 4XY 0.00000 0.00000 0.00000 0.00083 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00203 0.00000 0.00000 0.00000 90 13 C 1S 0.00000 0.00000 0.00002 -0.00005 0.00010 91 2S -0.00025 -0.00006 -0.00073 0.00055 -0.00172 92 2PX -0.00020 -0.00007 0.00077 -0.00041 0.00024 93 2PY -0.00049 -0.00006 -0.00406 0.00064 -0.00450 94 2PZ -0.00011 0.00000 0.00051 0.00004 -0.00069 95 3S -0.00172 -0.00123 -0.00191 0.00006 -0.00454 96 3PX -0.00099 -0.00089 0.00288 -0.00263 0.00122 97 3PY -0.00061 -0.00041 -0.00752 0.00019 -0.00365 98 3PZ -0.00129 -0.00010 0.00040 -0.00102 -0.00244 99 4XX -0.00001 0.00001 -0.00003 -0.00015 -0.00011 100 4YY 0.00013 0.00001 0.00045 0.00002 0.00063 101 4ZZ -0.00001 0.00000 -0.00021 0.00013 -0.00019 102 4XY 0.00005 0.00000 0.00007 0.00000 0.00009 103 4XZ -0.00001 0.00000 -0.00002 -0.00001 -0.00002 104 4YZ 0.00004 0.00000 0.00004 0.00005 0.00005 105 14 H 1S 0.00000 0.00000 0.00012 -0.00001 0.00026 106 2S 0.00044 0.00002 0.00175 -0.00004 0.00284 107 15 H 1S -0.00058 -0.00007 -0.00419 0.00029 -0.00216 108 2S -0.00825 -0.00142 -0.01643 0.00091 -0.00975 109 16 H 1S -0.00001 -0.00001 -0.00082 0.00017 -0.00044 110 2S -0.00086 -0.00061 -0.00498 0.00129 -0.00220 66 67 68 69 70 66 3PZ 0.09041 67 4XX 0.00000 0.00088 68 4YY 0.00000 -0.00008 0.00112 69 4ZZ 0.00000 0.00009 -0.00006 0.00088 70 4XY 0.00000 0.00000 0.00000 0.00000 0.00097 71 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 11 H 1S 0.02061 -0.00017 -0.00086 0.00138 0.00123 74 2S 0.01954 0.00058 -0.00140 0.00233 0.00029 75 12 C 1S 0.00000 0.00000 -0.00025 0.00000 0.00000 76 2S 0.00000 -0.00042 0.00353 -0.00045 0.00000 77 2PX 0.00000 0.00000 0.00000 0.00000 0.00192 78 2PY 0.00000 -0.00103 0.00194 -0.00109 0.00000 79 2PZ 0.01979 0.00000 0.00000 0.00000 0.00000 80 3S 0.00000 -0.00133 0.00366 -0.00143 0.00000 81 3PX 0.00000 0.00000 0.00000 0.00000 0.00083 82 3PY 0.00000 -0.00141 0.00096 -0.00105 0.00000 83 3PZ 0.03154 0.00000 0.00000 0.00000 0.00000 84 4XX 0.00000 0.00001 -0.00003 0.00001 0.00000 85 4YY 0.00000 -0.00003 -0.00010 -0.00004 0.00000 86 4ZZ 0.00000 0.00001 -0.00004 0.00002 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 -0.00013 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00077 0.00000 0.00000 0.00000 0.00000 90 13 C 1S -0.00001 0.00000 0.00000 0.00000 0.00000 91 2S -0.00012 0.00000 0.00001 0.00000 0.00002 92 2PX 0.00021 0.00000 0.00001 0.00000 0.00000 93 2PY 0.00058 0.00000 0.00006 0.00000 0.00005 94 2PZ -0.00047 0.00000 0.00002 0.00000 0.00003 95 3S -0.00075 -0.00003 0.00015 0.00009 0.00015 96 3PX -0.00057 0.00009 -0.00008 -0.00002 0.00001 97 3PY 0.00089 -0.00001 0.00022 0.00009 0.00014 98 3PZ -0.00193 -0.00004 0.00004 0.00004 0.00010 99 4XX 0.00021 0.00000 0.00000 0.00000 0.00000 100 4YY -0.00003 0.00000 0.00000 0.00000 0.00000 101 4ZZ -0.00011 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00003 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00000 -0.00001 0.00000 -0.00001 107 15 H 1S 0.00035 0.00000 0.00003 0.00000 0.00003 108 2S 0.00037 0.00010 -0.00012 0.00013 0.00014 109 16 H 1S -0.00104 0.00000 0.00000 0.00000 0.00000 110 2S -0.00457 0.00001 -0.00003 0.00005 -0.00001 71 72 73 74 75 71 4XZ 0.00068 72 4YZ 0.00000 0.00114 73 11 H 1S 0.00196 0.00203 0.21663 74 2S 0.00033 0.00047 0.11658 0.16638 75 12 C 1S 0.00000 0.00000 0.00000 0.00020 2.05244 76 2S 0.00000 0.00000 -0.00019 -0.00280 -0.01368 77 2PX 0.00000 0.00000 -0.00007 -0.00103 0.00000 78 2PY 0.00000 0.00000 -0.00057 -0.00823 0.00000 79 2PZ 0.00000 0.00203 -0.00007 -0.00142 0.00000 80 3S 0.00000 0.00000 -0.00419 -0.01643 -0.02838 81 3PX 0.00000 0.00000 0.00029 0.00091 0.00000 82 3PY 0.00000 0.00000 -0.00217 -0.00975 0.00000 83 3PZ 0.00000 0.00077 0.00035 0.00037 0.00000 84 4XX 0.00000 0.00000 0.00000 0.00011 -0.00115 85 4YY 0.00000 0.00000 0.00003 -0.00012 -0.00135 86 4ZZ 0.00000 0.00000 0.00000 0.00013 -0.00125 87 4XY 0.00000 0.00000 0.00003 0.00014 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 -0.00021 0.00005 0.00025 0.00000 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00001 0.00000 0.00014 -0.00058 92 2PX 0.00000 0.00004 0.00000 0.00020 -0.00126 93 2PY 0.00000 0.00002 0.00000 0.00023 -0.00078 94 2PZ 0.00000 0.00000 0.00000 0.00010 -0.00095 95 3S 0.00000 0.00009 0.00012 0.00195 -0.00083 96 3PX 0.00000 0.00017 0.00013 0.00158 -0.00100 97 3PY 0.00001 0.00006 0.00008 0.00136 -0.00075 98 3PZ 0.00000 0.00001 0.00008 0.00076 -0.00055 99 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 100 4YY 0.00000 0.00000 0.00000 -0.00002 0.00001 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 -0.00008 103 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00011 104 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00007 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 -0.00015 0.00017 107 15 H 1S 0.00000 0.00005 -0.00002 -0.00106 -0.00197 108 2S 0.00000 0.00025 -0.00106 -0.00569 -0.00117 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00001 -0.00003 0.00000 -0.00001 0.00019 76 77 78 79 80 76 2S 0.32623 77 2PX 0.00000 0.37168 78 2PY 0.00000 0.00000 0.41162 79 2PZ 0.00000 0.00000 0.00000 0.38602 80 3S 0.19249 0.00000 0.00000 0.00000 0.20900 81 3PX 0.00000 0.09805 0.00000 0.00000 0.00000 82 3PY 0.00000 0.00000 0.07631 0.00000 0.00000 83 3PZ 0.00000 0.00000 0.00000 0.09151 0.00000 84 4XX -0.00637 0.00000 0.00000 0.00000 -0.00321 85 4YY -0.00224 0.00000 0.00000 0.00000 -0.00129 86 4ZZ -0.00429 0.00000 0.00000 0.00000 -0.00208 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 C 1S -0.00062 -0.00142 -0.00075 -0.00094 0.00026 91 2S 0.01230 0.02024 0.01080 0.01307 0.00415 92 2PX 0.01901 -0.00028 0.01848 0.03580 0.00516 93 2PY 0.01128 0.01901 0.00033 0.00897 0.00849 94 2PZ 0.01377 0.03011 0.01093 0.00077 0.00710 95 3S 0.01544 0.02389 0.00839 0.01424 -0.00581 96 3PX 0.01270 0.00224 0.00840 0.02046 -0.00292 97 3PY 0.00863 0.00797 -0.00222 0.00403 0.00615 98 3PZ 0.00597 0.01396 0.00450 0.00095 0.00341 99 4XX 0.00032 -0.00090 0.00067 0.00093 0.00081 100 4YY -0.00038 -0.00010 -0.00035 -0.00001 -0.00083 101 4ZZ -0.00019 0.00021 0.00015 -0.00065 0.00030 102 4XY 0.00089 0.00024 -0.00005 0.00124 0.00021 103 4XZ 0.00103 0.00025 0.00102 -0.00004 0.00028 104 4YZ 0.00074 0.00121 -0.00003 0.00005 0.00021 105 14 H 1S -0.00018 -0.00015 -0.00046 -0.00006 -0.00255 106 2S -0.00256 -0.00219 -0.00602 -0.00006 -0.00758 107 15 H 1S 0.03078 0.02791 0.02218 0.04764 0.04370 108 2S 0.01202 0.01843 0.01434 0.03273 0.03733 109 16 H 1S -0.00018 -0.00021 -0.00002 -0.00040 -0.00093 110 2S -0.00328 -0.00260 0.00015 -0.00623 -0.00310 81 82 83 84 85 81 3PX 0.11106 82 3PY 0.00000 0.04942 83 3PZ 0.00000 0.00000 0.09040 84 4XX 0.00000 0.00000 0.00000 0.00088 85 4YY 0.00000 0.00000 0.00000 -0.00008 0.00112 86 4ZZ 0.00000 0.00000 0.00000 0.00009 -0.00006 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 C 1S -0.00074 -0.00041 0.00016 -0.00002 0.00001 91 2S 0.01041 0.00491 0.00122 0.00027 -0.00038 92 2PX 0.00437 0.00829 0.01294 -0.00072 -0.00012 93 2PY 0.00522 -0.00041 -0.00139 0.00064 -0.00039 94 2PZ 0.01088 0.00330 0.00251 0.00080 -0.00017 95 3S 0.01465 0.00220 -0.00006 0.00077 -0.00093 96 3PX 0.01684 0.00688 0.01329 -0.00128 0.00025 97 3PY 0.00307 -0.00004 -0.00080 0.00046 -0.00080 98 3PZ 0.00949 0.00135 0.00712 0.00109 -0.00034 99 4XX -0.00154 0.00056 0.00143 0.00000 -0.00004 100 4YY 0.00011 -0.00049 0.00023 -0.00005 0.00005 101 4ZZ 0.00127 -0.00019 -0.00113 0.00005 -0.00007 102 4XY 0.00001 0.00001 0.00014 -0.00003 0.00000 103 4XZ -0.00002 0.00012 0.00007 -0.00001 -0.00006 104 4YZ 0.00017 0.00002 0.00004 -0.00001 0.00000 105 14 H 1S -0.00028 -0.00088 0.00036 -0.00001 0.00009 106 2S -0.00309 -0.00407 0.00198 -0.00024 0.00093 107 15 H 1S 0.00924 0.01182 0.02062 -0.00018 -0.00085 108 2S 0.00624 0.01110 0.01955 0.00056 -0.00138 109 16 H 1S 0.00020 -0.00035 -0.00252 0.00001 -0.00001 110 2S 0.00068 -0.00022 -0.00937 0.00006 -0.00025 86 87 88 89 90 86 4ZZ 0.00088 87 4XY 0.00000 0.00097 88 4XZ 0.00000 0.00000 0.00068 89 4YZ 0.00000 0.00000 0.00000 0.00115 90 13 C 1S 0.00000 -0.00009 -0.00009 -0.00008 2.05446 91 2S 0.00001 0.00091 0.00084 0.00082 -0.01331 92 2PX 0.00027 0.00018 0.00020 0.00134 0.00000 93 2PY 0.00032 -0.00002 0.00105 -0.00001 0.00000 94 2PZ -0.00057 0.00133 -0.00005 0.00005 0.00000 95 3S -0.00020 0.00051 0.00027 0.00044 -0.03508 96 3PX 0.00071 0.00000 0.00000 0.00035 0.00000 97 3PY 0.00010 -0.00001 0.00013 0.00000 0.00000 98 3PZ -0.00086 0.00026 0.00002 0.00002 0.00000 99 4XX 0.00001 0.00000 0.00000 -0.00009 -0.00098 100 4YY -0.00008 0.00001 -0.00011 0.00001 -0.00150 101 4ZZ 0.00003 -0.00012 0.00002 -0.00001 -0.00137 102 4XY -0.00005 0.00001 0.00000 0.00002 0.00000 103 4XZ 0.00002 -0.00002 0.00003 0.00001 0.00000 104 4YZ -0.00002 0.00001 0.00000 0.00000 0.00000 105 14 H 1S -0.00001 0.00004 -0.00001 0.00002 -0.00201 106 2S -0.00026 0.00008 -0.00007 0.00006 -0.00109 107 15 H 1S 0.00139 0.00123 0.00194 0.00204 0.00000 108 2S 0.00233 0.00029 0.00033 0.00047 0.00027 109 16 H 1S 0.00007 -0.00001 0.00005 0.00000 -0.00198 110 2S 0.00077 -0.00005 0.00018 -0.00003 -0.00095 91 92 93 94 95 91 2S 0.31831 92 2PX 0.00000 0.35005 93 2PY 0.00000 0.00000 0.41111 94 2PZ 0.00000 0.00000 0.00000 0.39567 95 3S 0.24038 0.00000 0.00000 0.00000 0.30163 96 3PX 0.00000 0.12112 0.00000 0.00000 0.00000 97 3PY 0.00000 0.00000 0.09237 0.00000 0.00000 98 3PZ 0.00000 0.00000 0.00000 0.10291 0.00000 99 4XX -0.00887 0.00000 0.00000 0.00000 -0.00694 100 4YY 0.00116 0.00000 0.00000 0.00000 0.00124 101 4ZZ -0.00118 0.00000 0.00000 0.00000 -0.00018 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.03206 0.00099 0.09747 0.00115 0.03592 106 2S 0.01525 0.00005 0.06039 0.00073 0.01148 107 15 H 1S -0.00023 -0.00033 -0.00001 -0.00036 -0.00448 108 2S -0.00412 -0.00540 -0.00010 -0.00518 -0.01711 109 16 H 1S 0.03206 0.00846 0.01245 0.07724 0.03993 110 2S 0.01560 0.00484 0.00795 0.04633 0.01732 96 97 98 99 100 96 3PX 0.14262 97 3PY 0.00000 0.06644 98 3PZ 0.00000 0.00000 0.09130 99 4XX 0.00000 0.00000 0.00000 0.00138 100 4YY 0.00000 0.00000 0.00000 -0.00013 0.00172 101 4ZZ 0.00000 0.00000 0.00000 -0.00005 -0.00024 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00051 0.05259 0.00023 -0.00099 0.00733 106 2S -0.00057 0.05068 0.00007 -0.00150 0.00616 107 15 H 1S -0.00310 -0.00016 -0.00198 0.00003 -0.00001 108 2S -0.01185 -0.00041 -0.00664 0.00024 -0.00038 109 16 H 1S 0.00481 0.00558 0.04412 -0.00092 -0.00106 110 2S 0.00362 0.00563 0.04119 -0.00121 -0.00270 101 102 103 104 105 101 4ZZ 0.00148 102 4XY 0.00000 0.00048 103 4XZ 0.00000 0.00000 0.00058 104 4YZ 0.00000 0.00000 0.00000 0.00062 105 14 H 1S -0.00110 0.00013 0.00001 0.00013 0.21527 106 2S -0.00315 0.00003 0.00001 0.00001 0.10803 107 15 H 1S 0.00006 0.00000 0.00005 0.00000 -0.00001 108 2S 0.00076 -0.00003 0.00014 -0.00002 -0.00087 109 16 H 1S 0.00477 0.00022 0.00091 0.00155 -0.00055 110 2S 0.00491 0.00006 0.00016 0.00028 -0.00831 106 107 108 109 110 106 2S 0.14225 107 15 H 1S -0.00102 0.21663 108 2S -0.00488 0.11658 0.16638 109 16 H 1S -0.00872 0.00000 0.00036 0.21525 110 2S -0.02582 0.00039 0.00436 0.10666 0.14012 Gross orbital populations: 1 1 1 C 1S 1.99215 2 2S 0.69516 3 2PX 0.59205 4 2PY 0.74507 5 2PZ 0.70930 6 3S 0.60389 7 3PX 0.39607 8 3PY 0.22673 9 3PZ 0.32577 10 4XX -0.01810 11 4YY 0.00275 12 4ZZ 0.00544 13 4XY 0.00671 14 4XZ 0.00342 15 4YZ 0.01233 16 2 H 1S 0.53009 17 2S 0.32176 18 3 H 1S 0.52963 19 2S 0.31425 20 4 C 1S 1.99215 21 2S 0.69515 22 2PX 0.59220 23 2PY 0.74492 24 2PZ 0.70933 25 3S 0.60389 26 3PX 0.39594 27 3PY 0.22690 28 3PZ 0.32574 29 4XX -0.01808 30 4YY 0.00272 31 4ZZ 0.00544 32 4XY 0.00671 33 4XZ 0.00344 34 4YZ 0.01232 35 5 H 1S 0.52963 36 2S 0.31424 37 6 H 1S 0.53010 38 2S 0.32176 39 7 C 1S 1.99227 40 2S 0.69868 41 2PX 0.61107 42 2PY 0.72912 43 2PZ 0.70260 44 3S 0.62745 45 3PX 0.36340 46 3PY 0.29460 47 3PZ 0.31558 48 4XX -0.01462 49 4YY 0.01050 50 4ZZ 0.00322 51 4XY 0.00419 52 4XZ 0.00507 53 4YZ 0.00510 54 8 H 1S 0.53061 55 2S 0.31034 56 9 H 1S 0.53253 57 2S 0.32461 58 10 C 1S 1.99188 59 2S 0.70647 60 2PX 0.65295 61 2PY 0.74699 62 2PZ 0.67671 63 3S 0.49020 64 3PX 0.30962 65 3PY 0.19910 66 3PZ 0.29632 67 4XX -0.01100 68 4YY 0.00146 69 4ZZ -0.00655 70 4XY 0.00877 71 4XZ 0.00547 72 4YZ 0.00980 73 11 H 1S 0.53243 74 2S 0.34861 75 12 C 1S 1.99188 76 2S 0.70646 77 2PX 0.65297 78 2PY 0.74694 79 2PZ 0.67674 80 3S 0.49020 81 3PX 0.30936 82 3PY 0.19940 83 3PZ 0.29629 84 4XX -0.01101 85 4YY 0.00147 86 4ZZ -0.00654 87 4XY 0.00875 88 4XZ 0.00546 89 4YZ 0.00981 90 13 C 1S 1.99227 91 2S 0.69867 92 2PX 0.61145 93 2PY 0.72870 94 2PZ 0.70264 95 3S 0.62748 96 3PX 0.36322 97 3PY 0.29478 98 3PZ 0.31555 99 4XX -0.01458 100 4YY 0.01045 101 4ZZ 0.00324 102 4XY 0.00421 103 4XZ 0.00507 104 4YZ 0.00510 105 14 H 1S 0.53253 106 2S 0.32460 107 15 H 1S 0.53243 108 2S 0.34861 109 16 H 1S 0.53061 110 2S 0.31033 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.050423 0.375256 0.383277 0.547338 -0.033271 -0.037286 2 H 0.375256 0.572814 -0.041438 -0.037288 0.004648 -0.007967 3 H 0.383277 -0.041438 0.554925 -0.033274 -0.008054 0.004650 4 C 0.547338 -0.037288 -0.033274 5.050420 0.383293 0.375247 5 H -0.033271 0.004648 -0.008054 0.383293 0.554933 -0.041438 6 H -0.037286 -0.007967 0.004650 0.375247 -0.041438 0.572838 7 C 0.131654 -0.014078 -0.015183 -0.021680 0.001222 0.001323 8 H -0.022204 -0.004213 0.001952 -0.009066 -0.000003 0.000829 9 H -0.008364 0.000389 -0.001544 0.001675 -0.000047 -0.000047 10 C -0.027202 0.000697 -0.004098 -0.032719 0.000690 0.001001 11 H 0.000970 -0.000087 0.000817 0.000006 -0.000017 0.000009 12 C -0.032761 0.001002 0.000694 -0.027243 -0.004112 0.000702 13 C -0.021710 0.001327 0.001220 0.131672 -0.015200 -0.014088 14 H 0.001678 -0.000047 -0.000047 -0.008383 -0.001549 0.000387 15 H 0.000006 0.000009 -0.000017 0.000972 0.000817 -0.000087 16 H -0.009068 0.000828 -0.000003 -0.022219 0.001954 -0.004217 7 8 9 10 11 12 1 C 0.131654 -0.022204 -0.008364 -0.027202 0.000970 -0.032761 2 H -0.014078 -0.004213 0.000389 0.000697 -0.000087 0.001002 3 H -0.015183 0.001952 -0.001544 -0.004098 0.000817 0.000694 4 C -0.021680 -0.009066 0.001675 -0.032719 0.000006 -0.027243 5 H 0.001222 -0.000003 -0.000047 0.000690 -0.000017 -0.004112 6 H 0.001323 0.000829 -0.000047 0.001001 0.000009 0.000702 7 C 5.116536 0.371142 0.362965 0.539515 -0.060366 -0.043776 8 H 0.371142 0.568695 -0.043401 -0.027383 0.005110 -0.013863 9 H 0.362965 -0.043401 0.573568 -0.027004 -0.006790 0.005483 10 C 0.539515 -0.027383 -0.027004 4.799433 0.370662 0.580892 11 H -0.060366 0.005110 -0.006790 0.370662 0.616180 -0.044174 12 C -0.043776 -0.013863 0.005483 0.580892 -0.044174 4.799566 13 C -0.034459 0.006185 0.000524 -0.043760 0.006705 0.539490 14 H 0.000524 -0.000099 -0.000010 0.005482 -0.000155 -0.027005 15 H 0.006704 -0.000012 -0.000155 -0.044170 -0.007815 0.370664 16 H 0.006180 0.007281 -0.000099 -0.013862 -0.000012 -0.027384 13 14 15 16 1 C -0.021710 0.001678 0.000006 -0.009068 2 H 0.001327 -0.000047 0.000009 0.000828 3 H 0.001220 -0.000047 -0.000017 -0.000003 4 C 0.131672 -0.008383 0.000972 -0.022219 5 H -0.015200 -0.001549 0.000817 0.001954 6 H -0.014088 0.000387 -0.000087 -0.004217 7 C -0.034459 0.000524 0.006704 0.006180 8 H 0.006185 -0.000099 -0.000012 0.007281 9 H 0.000524 -0.000010 -0.000155 -0.000099 10 C -0.043760 0.005482 -0.044170 -0.013862 11 H 0.006705 -0.000155 -0.007815 -0.000012 12 C 0.539490 -0.027005 0.370664 -0.027384 13 C 5.116576 0.362961 -0.060366 0.371152 14 H 0.362961 0.573576 -0.006790 -0.043394 15 H -0.060366 -0.006790 0.616175 0.005110 16 H 0.371152 -0.043394 0.005110 0.568689 Mulliken charges: 1 1 C -0.298734 2 H 0.148148 3 H 0.156121 4 C -0.298753 5 H 0.156133 6 H 0.148144 7 C -0.348224 8 H 0.159050 9 H 0.142855 10 C -0.078174 11 H 0.118957 12 C -0.078176 13 C -0.348230 14 H 0.142868 15 H 0.118955 16 H 0.159061 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005534 4 C 0.005524 7 C -0.046319 10 C 0.040783 12 C 0.040779 13 C -0.046301 APT charges: 1 1 C -0.854200 2 H 0.446344 3 H 0.385301 4 C -0.854158 5 H 0.385451 6 H 0.446263 7 C -0.799405 8 H 0.332566 9 H 0.511245 10 C -0.509108 11 H 0.487234 12 C -0.509117 13 C -0.799427 14 H 0.511172 15 H 0.487181 16 H 0.332658 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022555 4 C -0.022445 7 C 0.044406 10 C -0.021874 12 C -0.021936 13 C 0.044403 Electronic spatial extent (au): = 579.6469 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4830 Y= -0.0007 Z= 0.0608 Tot= 0.4868 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0594 YY= -35.5186 ZZ= -36.9773 XY= 0.0114 XZ= 2.7834 YZ= -0.0056 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2076 YY= 2.3332 ZZ= 0.8745 XY= 0.0114 XZ= 2.7834 YZ= -0.0056 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0985 YYY= -0.0087 ZZZ= 0.4354 XYY= 1.4303 XXY= 0.0051 XXZ= -1.3527 XZZ= 0.9367 YZZ= -0.0002 YYZ= -1.2261 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -382.3336 YYYY= -308.0901 ZZZZ= -105.3042 XXXY= 0.0501 XXXZ= 16.2849 YYYX= 0.0467 YYYZ= -0.0312 ZZZX= 3.3241 ZZZY= -0.0050 XXYY= -114.3304 XXZZ= -76.9072 YYZZ= -71.4233 XXYZ= -0.0128 YYXZ= 4.6746 ZZXY= 0.0029 N-N= 2.292703611121D+02 E-N=-1.000746183439D+03 KE= 2.323018000790D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.185387 15.885047 2 O -10.185368 15.882531 3 O -10.179603 15.878138 4 O -10.178999 15.889244 5 O -10.171267 15.876294 6 O -10.170774 15.885922 7 O -0.806635 1.423223 8 O -0.739605 1.534003 9 O -0.715148 1.495435 10 O -0.616404 1.375891 11 O -0.579721 1.306131 12 O -0.514406 1.307194 13 O -0.487059 0.927926 14 O -0.463715 0.955487 15 O -0.419601 1.223859 16 O -0.405526 1.251572 17 O -0.399554 1.139132 18 O -0.367179 1.132843 19 O -0.351814 1.146905 20 O -0.338459 1.083232 21 O -0.334379 1.176017 22 O -0.226013 1.163131 23 O -0.210552 1.211741 24 V 0.004685 1.408235 25 V 0.025962 1.408469 26 V 0.093954 0.949225 27 V 0.110752 0.889395 28 V 0.136653 1.450792 29 V 0.141449 0.879341 30 V 0.146054 1.247473 31 V 0.156318 1.002465 32 V 0.175273 1.053522 33 V 0.204669 0.991866 34 V 0.204968 1.213926 35 V 0.238994 1.035451 36 V 0.251244 1.190213 37 V 0.296613 1.373507 38 V 0.329351 1.288216 39 V 0.366069 1.481807 40 V 0.431711 1.405869 41 V 0.474920 1.543822 42 V 0.507408 1.617570 43 V 0.518250 1.623956 44 V 0.562510 1.878161 45 V 0.565798 1.960787 46 V 0.577901 1.760226 47 V 0.611859 1.801267 48 V 0.632892 2.465539 49 V 0.641170 2.076767 50 V 0.651853 2.149679 51 V 0.689519 2.268608 52 V 0.696876 2.023980 53 V 0.758895 2.517590 54 V 0.763175 2.744338 55 V 0.824496 2.577352 56 V 0.850180 2.765649 57 V 0.865573 2.960682 58 V 0.866182 2.539920 59 V 0.871786 2.849461 60 V 0.884946 2.880782 61 V 0.898080 2.576060 62 V 0.939315 2.767035 63 V 0.962963 2.640479 64 V 0.970640 2.594722 65 V 0.991619 2.625751 66 V 1.026075 2.279564 67 V 1.071479 2.183099 68 V 1.102296 2.463866 69 V 1.132238 2.246302 70 V 1.187369 2.437407 71 V 1.260785 2.470551 72 V 1.276767 2.246319 73 V 1.403042 2.554556 74 V 1.458320 2.595505 75 V 1.501771 2.692401 76 V 1.567491 2.669099 77 V 1.637049 2.815244 78 V 1.644051 2.792751 79 V 1.729098 2.913454 80 V 1.769950 2.940858 81 V 1.803862 2.985428 82 V 1.934418 3.121446 83 V 1.942319 3.292695 84 V 1.974180 3.353243 85 V 1.975553 3.155440 86 V 2.027064 3.365469 87 V 2.058920 3.346292 88 V 2.074488 3.287572 89 V 2.094822 3.444089 90 V 2.150183 3.581591 91 V 2.209187 3.566563 92 V 2.218558 3.512138 93 V 2.237077 3.528356 94 V 2.281987 3.529286 95 V 2.291028 3.536636 96 V 2.453649 3.733726 97 V 2.544540 4.165640 98 V 2.578932 3.994489 99 V 2.618686 4.382129 100 V 2.619629 4.006362 101 V 2.703484 4.367866 102 V 2.716757 4.395761 103 V 2.876402 4.746441 104 V 3.057295 4.778645 105 V 4.140634 10.166629 106 V 4.239254 10.369248 107 V 4.282009 10.205488 108 V 4.311492 10.355107 109 V 4.445672 10.493116 110 V 4.544345 10.285329 Total kinetic energy from orbitals= 2.323018000790D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.805 0.019 131.413 8.683 -0.021 74.256 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009352603 0.027059134 0.003645680 2 1 -0.007345366 -0.001176704 -0.000619127 3 1 -0.006214168 -0.002008906 -0.002629846 4 6 0.009269577 -0.027078445 0.003661872 5 1 -0.006204534 0.002036434 -0.002620004 6 1 -0.007350597 0.001208685 -0.000629935 7 6 -0.022089140 0.000366756 0.001410664 8 1 0.005267996 0.000060342 0.001289075 9 1 0.003410425 0.004528880 0.000290975 10 6 0.019755826 -0.023496810 -0.003264221 11 1 -0.002156256 0.000287600 -0.000134164 12 6 0.019857984 0.023395898 -0.003239430 13 6 -0.022073146 -0.000284805 0.001392307 14 1 0.003403862 -0.004534353 0.000300187 15 1 -0.002149628 -0.000279018 -0.000132531 16 1 0.005264563 -0.000084689 0.001278499 ------------------------------------------------------------------- Cartesian Forces: Max 0.027078445 RMS 0.010096899 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021628412 RMS 0.004632556 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04369 0.00187 0.00605 0.01279 0.01466 Eigenvalues --- 0.01568 0.02003 0.02460 0.03134 0.03231 Eigenvalues --- 0.03353 0.03404 0.04208 0.04764 0.05432 Eigenvalues --- 0.05515 0.05525 0.05699 0.06181 0.06394 Eigenvalues --- 0.06627 0.07472 0.07547 0.11816 0.11997 Eigenvalues --- 0.13162 0.16788 0.17481 0.35141 0.35304 Eigenvalues --- 0.35649 0.35968 0.36379 0.36433 0.36779 Eigenvalues --- 0.36891 0.37034 0.37188 0.37533 0.47076 Eigenvalues --- 0.47160 0.51024 Eigenvectors required to have negative eigenvalues: R7 R4 D1 D5 D40 1 0.55905 0.55902 0.20512 -0.20499 0.18372 D31 D43 D30 R3 A13 1 -0.18370 0.16590 -0.16587 -0.12162 -0.11366 RFO step: Lambda0=4.173166722D-03 Lambda=-8.07622212D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.818 Iteration 1 RMS(Cart)= 0.04887105 RMS(Int)= 0.00057453 Iteration 2 RMS(Cart)= 0.00064929 RMS(Int)= 0.00028471 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00028471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04619 0.00253 0.00000 0.00476 0.00476 2.05095 R2 2.04719 0.00026 0.00000 0.00079 0.00079 2.04798 R3 2.61113 0.02163 0.00000 0.00671 0.00717 2.61829 R4 3.99684 0.00277 0.00000 0.20212 0.20227 4.19911 R5 2.04722 0.00025 0.00000 0.00076 0.00076 2.04798 R6 2.04621 0.00252 0.00000 0.00475 0.00475 2.05095 R7 3.99587 0.00280 0.00000 0.20253 0.20268 4.19855 R8 2.05142 -0.00040 0.00000 -0.00315 -0.00315 2.04827 R9 2.04452 0.00410 0.00000 0.00786 0.00786 2.05238 R10 2.60732 0.01688 0.00000 0.00521 0.00497 2.61230 R11 2.05918 -0.00093 0.00000 -0.00111 -0.00111 2.05807 R12 2.66663 -0.01601 0.00000 -0.00820 -0.00865 2.65798 R13 2.60740 0.01686 0.00000 0.00516 0.00492 2.61232 R14 2.05917 -0.00093 0.00000 -0.00110 -0.00110 2.05807 R15 2.04455 0.00409 0.00000 0.00784 0.00784 2.05239 R16 2.05145 -0.00041 0.00000 -0.00317 -0.00317 2.04828 A1 1.99322 0.00094 0.00000 0.01360 0.01356 2.00678 A2 2.11019 -0.00117 0.00000 -0.00653 -0.00679 2.10340 A3 1.56387 0.00475 0.00000 0.00929 0.00918 1.57305 A4 2.10575 -0.00190 0.00000 -0.00833 -0.00807 2.09768 A5 1.57211 0.00482 0.00000 0.00811 0.00795 1.58005 A6 1.91788 -0.00363 0.00000 -0.01045 -0.01025 1.90763 A7 2.10574 -0.00190 0.00000 -0.00832 -0.00806 2.09768 A8 2.11012 -0.00117 0.00000 -0.00651 -0.00677 2.10335 A9 1.91789 -0.00361 0.00000 -0.01040 -0.01020 1.90769 A10 1.99323 0.00094 0.00000 0.01359 0.01354 2.00677 A11 1.57221 0.00481 0.00000 0.00798 0.00782 1.58004 A12 1.56396 0.00475 0.00000 0.00932 0.00920 1.57316 A13 1.52525 -0.00025 0.00000 -0.03169 -0.03174 1.49352 A14 1.78144 -0.00080 0.00000 0.02254 0.02306 1.80451 A15 1.74386 0.00802 0.00000 0.02369 0.02327 1.76713 A16 1.97862 0.00131 0.00000 0.01626 0.01640 1.99502 A17 2.12523 -0.00247 0.00000 -0.01383 -0.01337 2.11186 A18 2.11116 -0.00176 0.00000 -0.00892 -0.00965 2.10151 A19 2.09687 -0.00059 0.00000 -0.01844 -0.01857 2.07831 A20 2.10683 -0.00108 0.00000 0.01537 0.01513 2.12196 A21 2.06544 0.00140 0.00000 -0.00264 -0.00290 2.06254 A22 2.10683 -0.00109 0.00000 0.01537 0.01512 2.12196 A23 2.06546 0.00140 0.00000 -0.00266 -0.00292 2.06254 A24 2.09686 -0.00058 0.00000 -0.01843 -0.01855 2.07831 A25 1.74412 0.00802 0.00000 0.02360 0.02318 1.76730 A26 1.78106 -0.00078 0.00000 0.02267 0.02319 1.80425 A27 1.52566 -0.00026 0.00000 -0.03189 -0.03193 1.49373 A28 2.11112 -0.00177 0.00000 -0.00890 -0.00964 2.10148 A29 2.12514 -0.00247 0.00000 -0.01377 -0.01331 2.11183 A30 1.97864 0.00130 0.00000 0.01624 0.01638 1.99503 D1 2.71391 -0.00560 0.00000 -0.00004 -0.00013 2.71378 D2 -0.00030 0.00001 0.00000 0.00015 0.00015 -0.00015 D3 -1.78065 -0.00295 0.00000 -0.00125 -0.00118 -1.78184 D4 -0.00052 0.00000 0.00000 0.00019 0.00019 -0.00033 D5 -2.71472 0.00561 0.00000 0.00038 0.00046 -2.71426 D6 1.78811 0.00265 0.00000 -0.00102 -0.00087 1.78724 D7 -1.78900 -0.00266 0.00000 0.00128 0.00112 -1.78788 D8 1.77997 0.00295 0.00000 0.00147 0.00140 1.78137 D9 -0.00038 0.00000 0.00000 0.00007 0.00007 -0.00031 D10 0.92887 0.00038 0.00000 -0.01405 -0.01407 0.91480 D11 -1.04936 -0.00087 0.00000 -0.02490 -0.02466 -1.07401 D12 3.05478 -0.00173 0.00000 -0.03244 -0.03248 3.02230 D13 2.92210 0.00128 0.00000 -0.00052 -0.00047 2.92163 D14 0.94387 0.00003 0.00000 -0.01137 -0.01106 0.93281 D15 -1.23518 -0.00083 0.00000 -0.01891 -0.01887 -1.25406 D16 -1.21676 0.00044 0.00000 -0.00855 -0.00825 -1.22501 D17 3.08820 -0.00081 0.00000 -0.01940 -0.01884 3.06936 D18 0.90915 -0.00167 0.00000 -0.02694 -0.02666 0.88249 D19 -0.90856 0.00167 0.00000 0.02686 0.02658 -0.88199 D20 -3.08752 0.00080 0.00000 0.01929 0.01873 -3.06879 D21 1.21734 -0.00045 0.00000 0.00849 0.00819 1.22553 D22 1.23580 0.00083 0.00000 0.01880 0.01877 1.25457 D23 -0.94316 -0.00004 0.00000 0.01123 0.01092 -0.93223 D24 -2.92148 -0.00128 0.00000 0.00043 0.00038 -2.92110 D25 -3.05415 0.00173 0.00000 0.03232 0.03236 -3.02180 D26 1.05007 0.00086 0.00000 0.02475 0.02451 1.07458 D27 -0.92825 -0.00038 0.00000 0.01395 0.01397 -0.91428 D28 1.91885 -0.00055 0.00000 -0.02340 -0.02304 1.89580 D29 -1.04053 0.00108 0.00000 0.01364 0.01422 -1.02630 D30 -2.73963 0.00370 0.00000 -0.04923 -0.04927 -2.78891 D31 0.58418 0.00532 0.00000 -0.01219 -0.01201 0.57217 D32 -0.01209 -0.00450 0.00000 -0.06434 -0.06409 -0.07618 D33 -2.97147 -0.00287 0.00000 -0.02731 -0.02682 -2.99829 D34 -0.00019 0.00000 0.00000 0.00008 0.00008 -0.00012 D35 2.96240 -0.00180 0.00000 -0.03802 -0.03854 2.92386 D36 -2.96278 0.00180 0.00000 0.03812 0.03865 -2.92413 D37 -0.00019 0.00000 0.00000 0.00003 0.00003 -0.00015 D38 1.04093 -0.00110 0.00000 -0.01386 -0.01444 1.02649 D39 2.97156 0.00287 0.00000 0.02719 0.02670 2.99826 D40 -0.58441 -0.00533 0.00000 0.01225 0.01207 -0.57234 D41 -1.91845 0.00053 0.00000 0.02322 0.02287 -1.89558 D42 0.01217 0.00450 0.00000 0.06427 0.06402 0.07619 D43 2.73939 -0.00369 0.00000 0.04934 0.04938 2.78877 Item Value Threshold Converged? Maximum Force 0.021628 0.000450 NO RMS Force 0.004633 0.000300 NO Maximum Displacement 0.155003 0.001800 NO RMS Displacement 0.049297 0.001200 NO Predicted change in Energy=-1.997701D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.265902 1.391475 -0.012753 2 1 0 -2.786243 1.943778 0.763206 3 1 0 -2.111852 1.935891 -0.937078 4 6 0 -2.268555 0.005936 -0.012391 5 1 0 -2.116896 -0.539553 -0.936481 6 1 0 -2.790906 -0.543914 0.763966 7 6 0 -0.317545 2.122349 0.766562 8 1 0 -0.657092 1.749900 1.726157 9 1 0 -0.390085 3.200163 0.654271 10 6 0 0.570799 1.396712 -0.004955 11 1 0 1.144287 1.909838 -0.775614 12 6 0 0.568037 -0.009825 -0.004996 13 6 0 -0.323068 -0.732017 0.766587 14 1 0 -0.399853 -1.809531 0.654202 15 1 0 1.139388 -0.525152 -0.775774 16 1 0 -0.660901 -0.358343 1.726316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085314 0.000000 3 H 1.083742 1.829161 0.000000 4 C 1.385541 2.150531 2.145770 0.000000 5 H 2.145774 3.082839 2.475450 1.083744 0.000000 6 H 2.150500 2.487696 3.082872 1.085318 1.829161 7 C 2.222072 2.475151 2.481268 2.982015 3.636446 8 H 2.395944 2.344813 3.040352 2.942920 3.802929 9 H 2.689789 2.707757 2.663692 3.765126 4.415637 10 C 2.836717 3.486988 2.890707 3.161684 3.441013 11 H 3.532712 4.221160 3.260245 3.981815 4.081754 12 C 3.161474 3.957006 3.440407 2.836646 2.890872 13 C 2.981811 3.636911 3.635927 2.221779 2.480989 14 H 3.764758 4.449052 4.414895 2.689296 2.662959 15 H 3.981414 4.886170 4.080847 3.532546 3.260279 16 H 2.943171 3.277868 3.802951 2.395904 3.040271 6 7 8 9 10 6 H 0.000000 7 C 3.636822 0.000000 8 H 3.277279 1.083898 0.000000 9 H 4.449055 1.086073 1.823046 0.000000 10 C 3.957060 1.382368 2.151559 2.147164 0.000000 11 H 4.886405 2.135514 3.086974 2.462480 1.089084 12 C 3.486983 2.434281 2.755806 3.414185 1.406540 13 C 2.474998 2.854371 2.681839 3.934355 2.434289 14 H 2.707576 3.934345 3.726233 5.009703 3.414183 15 H 4.221180 3.392744 3.829212 4.273440 2.147328 16 H 2.344670 2.681949 2.108246 3.726337 2.755830 11 12 13 14 15 11 H 0.000000 12 C 2.147330 0.000000 13 C 3.392775 1.382379 0.000000 14 H 4.273459 2.147159 1.086076 0.000000 15 H 2.434995 1.089083 2.135521 2.462462 0.000000 16 H 3.829230 2.151557 1.083902 1.823053 3.086960 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.536635 -0.693508 -0.236469 2 1 0 2.040457 -1.245065 0.550840 3 1 0 1.403789 -1.238176 -1.163931 4 6 0 1.537388 0.692033 -0.236152 5 1 0 1.405440 1.237273 -1.163408 6 1 0 2.041706 1.242631 0.551516 7 6 0 -0.427467 -1.427008 0.499661 8 1 0 -0.109714 -1.054053 1.466497 9 1 0 -0.350993 -2.504727 0.389081 10 6 0 -1.299537 -0.702620 -0.291349 11 1 0 -1.855156 -1.216564 -1.074454 12 6 0 -1.298694 0.703920 -0.291435 13 6 0 -0.425841 1.427363 0.499595 14 1 0 -0.348063 2.504975 0.388853 15 1 0 -1.853577 1.218431 -1.074688 16 1 0 -0.108787 1.054193 1.466582 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3576232 3.5902978 2.3236436 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7399558791 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.20D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 1\new attempt\final attempt\mo631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.000026 0.009349 -0.000681 Ang= 1.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543480488 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003160884 0.006833098 0.001213219 2 1 -0.002413793 -0.000631557 -0.000347936 3 1 -0.002262868 -0.000550326 -0.000804190 4 6 0.003137135 -0.006837670 0.001217497 5 1 -0.002257432 0.000560520 -0.000802949 6 1 -0.002416212 0.000640792 -0.000352599 7 6 -0.006440811 0.000416205 -0.000737617 8 1 0.001504719 0.000097793 0.000689120 9 1 0.001314315 0.001007297 0.000339661 10 6 0.005802344 -0.005317546 -0.000136091 11 1 -0.000669099 0.000049947 -0.000218621 12 6 0.005826907 0.005290010 -0.000130419 13 6 -0.006438562 -0.000396888 -0.000743911 14 1 0.001315020 -0.001011166 0.000344647 15 1 -0.000665676 -0.000047479 -0.000216654 16 1 0.001503128 -0.000103029 0.000686843 ------------------------------------------------------------------- Cartesian Forces: Max 0.006837670 RMS 0.002744572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005318184 RMS 0.001268335 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04162 0.00187 0.00605 0.01278 0.01466 Eigenvalues --- 0.01640 0.02003 0.02460 0.03121 0.03230 Eigenvalues --- 0.03334 0.03403 0.04147 0.04762 0.05431 Eigenvalues --- 0.05512 0.05514 0.05704 0.06145 0.06394 Eigenvalues --- 0.06476 0.07386 0.07546 0.11811 0.11980 Eigenvalues --- 0.13154 0.16673 0.17477 0.35128 0.35304 Eigenvalues --- 0.35633 0.35968 0.36379 0.36419 0.36730 Eigenvalues --- 0.36891 0.37017 0.37188 0.37430 0.47011 Eigenvalues --- 0.47152 0.50955 Eigenvectors required to have negative eigenvalues: R7 R4 D1 D5 D40 1 0.56567 0.56562 0.20119 -0.20111 0.18062 D31 D43 D30 R3 A13 1 -0.18060 0.15643 -0.15641 -0.11860 -0.11595 RFO step: Lambda0=3.327612521D-04 Lambda=-9.98623296D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02460931 RMS(Int)= 0.00013934 Iteration 2 RMS(Cart)= 0.00014171 RMS(Int)= 0.00007816 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05095 0.00059 0.00000 0.00169 0.00169 2.05263 R2 2.04798 0.00009 0.00000 0.00070 0.00070 2.04868 R3 2.61829 0.00532 0.00000 0.00005 0.00013 2.61842 R4 4.19911 0.00120 0.00000 0.08613 0.08616 4.28527 R5 2.04798 0.00009 0.00000 0.00070 0.00070 2.04868 R6 2.05095 0.00059 0.00000 0.00168 0.00168 2.05264 R7 4.19855 0.00121 0.00000 0.08649 0.08652 4.28507 R8 2.04827 0.00011 0.00000 -0.00010 -0.00010 2.04817 R9 2.05238 0.00088 0.00000 0.00218 0.00218 2.05456 R10 2.61230 0.00448 0.00000 0.00028 0.00024 2.61253 R11 2.05807 -0.00017 0.00000 -0.00004 -0.00004 2.05803 R12 2.65798 -0.00341 0.00000 0.00138 0.00130 2.65928 R13 2.61232 0.00447 0.00000 0.00026 0.00022 2.61254 R14 2.05807 -0.00017 0.00000 -0.00004 -0.00004 2.05803 R15 2.05239 0.00087 0.00000 0.00217 0.00217 2.05456 R16 2.04828 0.00010 0.00000 -0.00010 -0.00010 2.04817 A1 2.00678 0.00029 0.00000 0.00403 0.00393 2.01072 A2 2.10340 -0.00053 0.00000 -0.00825 -0.00832 2.09508 A3 1.57305 0.00149 0.00000 0.00918 0.00919 1.58224 A4 2.09768 -0.00056 0.00000 -0.00169 -0.00165 2.09603 A5 1.58005 0.00149 0.00000 0.00958 0.00959 1.58965 A6 1.90763 -0.00086 0.00000 -0.00280 -0.00281 1.90482 A7 2.09768 -0.00056 0.00000 -0.00169 -0.00165 2.09603 A8 2.10335 -0.00053 0.00000 -0.00820 -0.00828 2.09507 A9 1.90769 -0.00085 0.00000 -0.00283 -0.00284 1.90485 A10 2.00677 0.00029 0.00000 0.00403 0.00394 2.01071 A11 1.58004 0.00149 0.00000 0.00954 0.00954 1.58958 A12 1.57316 0.00149 0.00000 0.00913 0.00914 1.58230 A13 1.49352 -0.00011 0.00000 -0.01380 -0.01379 1.47973 A14 1.80451 0.00007 0.00000 0.01666 0.01679 1.82130 A15 1.76713 0.00240 0.00000 0.01287 0.01275 1.77988 A16 1.99502 0.00031 0.00000 0.00455 0.00457 1.99960 A17 2.11186 -0.00068 0.00000 -0.00539 -0.00531 2.10655 A18 2.10151 -0.00065 0.00000 -0.00600 -0.00627 2.09524 A19 2.07831 -0.00006 0.00000 -0.00719 -0.00725 2.07105 A20 2.12196 -0.00043 0.00000 0.00744 0.00738 2.12934 A21 2.06254 0.00036 0.00000 -0.00436 -0.00445 2.05809 A22 2.12196 -0.00044 0.00000 0.00745 0.00739 2.12935 A23 2.06254 0.00036 0.00000 -0.00437 -0.00446 2.05808 A24 2.07831 -0.00006 0.00000 -0.00719 -0.00726 2.07105 A25 1.76730 0.00240 0.00000 0.01275 0.01263 1.77992 A26 1.80425 0.00008 0.00000 0.01681 0.01693 1.82118 A27 1.49373 -0.00012 0.00000 -0.01395 -0.01393 1.47980 A28 2.10148 -0.00065 0.00000 -0.00598 -0.00625 2.09523 A29 2.11183 -0.00068 0.00000 -0.00535 -0.00527 2.10656 A30 1.99503 0.00031 0.00000 0.00454 0.00457 1.99960 D1 2.71378 -0.00207 0.00000 -0.01468 -0.01466 2.69911 D2 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D3 -1.78184 -0.00104 0.00000 -0.00544 -0.00541 -1.78724 D4 -0.00033 0.00000 0.00000 0.00030 0.00030 -0.00003 D5 -2.71426 0.00207 0.00000 0.01513 0.01511 -2.69915 D6 1.78724 0.00103 0.00000 0.00954 0.00956 1.79680 D7 -1.78788 -0.00103 0.00000 -0.00903 -0.00904 -1.79693 D8 1.78137 0.00104 0.00000 0.00580 0.00577 1.78715 D9 -0.00031 0.00000 0.00000 0.00022 0.00021 -0.00009 D10 0.91480 0.00000 0.00000 -0.01346 -0.01348 0.90132 D11 -1.07401 -0.00029 0.00000 -0.01536 -0.01528 -1.08930 D12 3.02230 -0.00064 0.00000 -0.02115 -0.02121 3.00109 D13 2.92163 0.00032 0.00000 -0.00926 -0.00924 2.91239 D14 0.93281 0.00002 0.00000 -0.01116 -0.01104 0.92177 D15 -1.25406 -0.00032 0.00000 -0.01696 -0.01697 -1.27103 D16 -1.22501 0.00014 0.00000 -0.00772 -0.00766 -1.23267 D17 3.06936 -0.00015 0.00000 -0.00962 -0.00946 3.05990 D18 0.88249 -0.00050 0.00000 -0.01541 -0.01538 0.86710 D19 -0.88199 0.00050 0.00000 0.01507 0.01504 -0.86695 D20 -3.06879 0.00015 0.00000 0.00925 0.00909 -3.05970 D21 1.22553 -0.00015 0.00000 0.00738 0.00732 1.23285 D22 1.25457 0.00032 0.00000 0.01659 0.01660 1.27117 D23 -0.93223 -0.00003 0.00000 0.01077 0.01065 -0.92159 D24 -2.92110 -0.00032 0.00000 0.00890 0.00888 -2.91222 D25 -3.02180 0.00064 0.00000 0.02079 0.02084 -3.00095 D26 1.07458 0.00029 0.00000 0.01497 0.01489 1.08947 D27 -0.91428 0.00000 0.00000 0.01310 0.01313 -0.90116 D28 1.89580 -0.00005 0.00000 -0.01098 -0.01091 1.88489 D29 -1.02630 0.00062 0.00000 0.01147 0.01160 -1.01470 D30 -2.78891 0.00113 0.00000 -0.02071 -0.02074 -2.80965 D31 0.57217 0.00179 0.00000 0.00174 0.00177 0.57395 D32 -0.07618 -0.00157 0.00000 -0.03829 -0.03822 -0.11440 D33 -2.99829 -0.00090 0.00000 -0.01585 -0.01570 -3.01399 D34 -0.00012 0.00000 0.00000 0.00007 0.00007 -0.00004 D35 2.92386 -0.00071 0.00000 -0.02252 -0.02261 2.90125 D36 -2.92413 0.00072 0.00000 0.02268 0.02278 -2.90135 D37 -0.00015 0.00000 0.00000 0.00009 0.00009 -0.00006 D38 1.02649 -0.00063 0.00000 -0.01159 -0.01172 1.01477 D39 2.99826 0.00090 0.00000 0.01582 0.01568 3.01394 D40 -0.57234 -0.00180 0.00000 -0.00162 -0.00165 -0.57400 D41 -1.89558 0.00004 0.00000 0.01084 0.01077 -1.88481 D42 0.07619 0.00157 0.00000 0.03825 0.03817 0.11436 D43 2.78877 -0.00112 0.00000 0.02081 0.02084 2.80961 Item Value Threshold Converged? Maximum Force 0.005318 0.000450 NO RMS Force 0.001268 0.000300 NO Maximum Displacement 0.083724 0.001800 NO RMS Displacement 0.024596 0.001200 NO Predicted change in Energy=-3.414321D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.295683 1.391615 -0.018002 2 1 0 -2.818297 1.936466 0.762931 3 1 0 -2.156157 1.934813 -0.945780 4 6 0 -2.298318 0.006007 -0.017814 5 1 0 -2.160891 -0.537976 -0.945444 6 1 0 -2.823003 -0.536631 0.763274 7 6 0 -0.300258 2.131379 0.765154 8 1 0 -0.650653 1.761604 1.721821 9 1 0 -0.350130 3.211579 0.652267 10 6 0 0.594686 1.396968 0.009505 11 1 0 1.162650 1.905780 -0.768045 12 6 0 0.591973 -0.010257 0.009565 13 6 0 -0.305758 -0.741162 0.765313 14 1 0 -0.359818 -1.821165 0.652470 15 1 0 1.157926 -0.521315 -0.767978 16 1 0 -0.654657 -0.369999 1.721990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086207 0.000000 3 H 1.084115 1.832520 0.000000 4 C 1.385610 2.146302 2.145140 0.000000 5 H 2.145143 3.077921 2.472794 1.084114 0.000000 6 H 2.146296 2.473101 3.077919 1.086208 1.832515 7 C 2.267665 2.525573 2.531856 3.020346 3.676079 8 H 2.422808 2.376706 3.068003 2.970396 3.831865 9 H 2.747127 2.780290 2.728666 3.810530 4.459899 10 C 2.890505 3.536547 2.961247 3.210139 3.499877 11 H 3.575891 4.265299 3.323690 4.018742 4.129085 12 C 3.210072 3.998404 3.499743 2.890466 2.961214 13 C 3.020284 3.671859 3.675957 2.267563 2.531697 14 H 3.810389 4.491783 4.459665 2.746930 2.728327 15 H 4.018604 4.918813 4.128841 3.575813 3.323600 16 H 2.970491 3.304680 3.831926 2.422791 3.067924 6 7 8 9 10 6 H 0.000000 7 C 3.671856 0.000000 8 H 3.304512 1.083846 0.000000 9 H 4.491826 1.087227 1.826660 0.000000 10 C 3.998446 1.382494 2.148454 2.144442 0.000000 11 H 4.918916 2.131125 3.083551 2.451714 1.089062 12 C 3.536553 2.439999 2.759607 3.417726 1.407228 13 C 2.525541 2.872547 2.701426 3.954607 2.440010 14 H 2.780214 3.954599 3.750244 5.032754 3.417728 15 H 4.265298 3.393167 3.831680 4.269171 2.145118 16 H 2.376684 2.701486 2.131607 3.750299 2.759644 11 12 13 14 15 11 H 0.000000 12 C 2.145122 0.000000 13 C 3.393186 1.382497 0.000000 14 H 4.269179 2.144440 1.087227 0.000000 15 H 2.427099 1.089062 2.131123 2.451700 0.000000 16 H 3.831716 2.148464 1.083847 1.826660 3.083552 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.571448 -0.693016 -0.228457 2 1 0 2.070434 -1.236900 0.568443 3 1 0 1.461842 -1.236520 -1.160066 4 6 0 1.571654 0.692594 -0.228354 5 1 0 1.462240 1.236274 -1.159882 6 1 0 2.070802 1.236201 0.568633 7 6 0 -0.446108 -1.436222 0.492247 8 1 0 -0.126333 -1.065771 1.459320 9 1 0 -0.390855 -2.516341 0.381099 10 6 0 -1.318361 -0.703430 -0.291004 11 1 0 -1.860937 -1.213287 -1.085807 12 6 0 -1.318111 0.703798 -0.291029 13 6 0 -0.445638 1.436324 0.492230 14 1 0 -0.389978 2.516413 0.380996 15 1 0 -1.860461 1.213812 -1.085886 16 1 0 -0.126062 1.065836 1.459356 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3391920 3.4762551 2.2652345 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2190659279 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 1\new attempt\final attempt\mo631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000012 0.003605 -0.000189 Ang= 0.41 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543869367 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149106 0.000587236 0.000132422 2 1 -0.000276688 -0.000045363 -0.000112190 3 1 -0.000353731 -0.000045781 -0.000062998 4 6 0.000148640 -0.000585958 0.000131826 5 1 -0.000356158 0.000048457 -0.000064872 6 1 -0.000275903 0.000046128 -0.000111849 7 6 -0.000432960 0.000146570 -0.000121271 8 1 0.000134021 0.000099423 0.000171042 9 1 0.000056419 0.000045869 0.000128927 10 6 0.000619806 -0.000420640 -0.000202352 11 1 0.000101724 0.000009177 0.000067098 12 6 0.000624012 0.000415967 -0.000201670 13 6 -0.000434173 -0.000145975 -0.000124105 14 1 0.000058796 -0.000046436 0.000131204 15 1 0.000102771 -0.000009839 0.000067957 16 1 0.000134318 -0.000098833 0.000170831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624012 RMS 0.000252365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000660010 RMS 0.000182420 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03996 0.00187 0.00605 0.01263 0.01465 Eigenvalues --- 0.01779 0.02003 0.02459 0.03084 0.03229 Eigenvalues --- 0.03293 0.03402 0.04055 0.04760 0.05431 Eigenvalues --- 0.05457 0.05513 0.05719 0.06035 0.06343 Eigenvalues --- 0.06393 0.07329 0.07545 0.11803 0.11956 Eigenvalues --- 0.13142 0.16543 0.17472 0.35105 0.35303 Eigenvalues --- 0.35604 0.35968 0.36379 0.36391 0.36655 Eigenvalues --- 0.36891 0.37000 0.37188 0.37357 0.46942 Eigenvalues --- 0.47143 0.50897 Eigenvectors required to have negative eigenvalues: R7 R4 D5 D1 D31 1 0.57154 0.57145 -0.19811 0.19800 -0.17732 D40 D30 D43 A13 A27 1 0.17729 -0.14533 0.14532 -0.11770 -0.11766 RFO step: Lambda0=2.601712341D-07 Lambda=-2.99686721D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00491355 RMS(Int)= 0.00000778 Iteration 2 RMS(Cart)= 0.00000754 RMS(Int)= 0.00000350 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05263 0.00003 0.00000 0.00016 0.00016 2.05279 R2 2.04868 -0.00001 0.00000 0.00014 0.00014 2.04882 R3 2.61842 0.00057 0.00000 0.00075 0.00075 2.61917 R4 4.28527 0.00046 0.00000 0.00880 0.00880 4.29407 R5 2.04868 -0.00001 0.00000 0.00014 0.00014 2.04882 R6 2.05264 0.00003 0.00000 0.00016 0.00016 2.05279 R7 4.28507 0.00047 0.00000 0.00889 0.00889 4.29396 R8 2.04817 0.00007 0.00000 0.00030 0.00030 2.04847 R9 2.05456 0.00003 0.00000 0.00013 0.00013 2.05470 R10 2.61253 0.00066 0.00000 0.00095 0.00095 2.61349 R11 2.05803 0.00001 0.00000 0.00005 0.00005 2.05807 R12 2.65928 -0.00019 0.00000 0.00002 0.00002 2.65930 R13 2.61254 0.00066 0.00000 0.00095 0.00095 2.61349 R14 2.05803 0.00001 0.00000 0.00004 0.00004 2.05807 R15 2.05456 0.00003 0.00000 0.00013 0.00013 2.05470 R16 2.04817 0.00007 0.00000 0.00030 0.00030 2.04848 A1 2.01072 -0.00001 0.00000 -0.00051 -0.00052 2.01020 A2 2.09508 -0.00005 0.00000 -0.00150 -0.00151 2.09358 A3 1.58224 0.00017 0.00000 0.00243 0.00243 1.58467 A4 2.09603 -0.00005 0.00000 -0.00040 -0.00040 2.09562 A5 1.58965 0.00022 0.00000 0.00363 0.00363 1.59328 A6 1.90482 -0.00011 0.00000 -0.00026 -0.00026 1.90456 A7 2.09603 -0.00005 0.00000 -0.00041 -0.00041 2.09562 A8 2.09507 -0.00005 0.00000 -0.00149 -0.00149 2.09358 A9 1.90485 -0.00011 0.00000 -0.00027 -0.00028 1.90458 A10 2.01071 -0.00001 0.00000 -0.00050 -0.00052 2.01019 A11 1.58958 0.00022 0.00000 0.00369 0.00369 1.59327 A12 1.58230 0.00017 0.00000 0.00237 0.00238 1.58468 A13 1.47973 -0.00012 0.00000 -0.00189 -0.00189 1.47784 A14 1.82130 -0.00004 0.00000 0.00250 0.00250 1.82380 A15 1.77988 0.00044 0.00000 0.00383 0.00382 1.78370 A16 1.99960 -0.00003 0.00000 -0.00090 -0.00090 1.99870 A17 2.10655 -0.00004 0.00000 -0.00065 -0.00065 2.10590 A18 2.09524 -0.00007 0.00000 -0.00053 -0.00054 2.09470 A19 2.07105 0.00008 0.00000 -0.00005 -0.00004 2.07101 A20 2.12934 -0.00013 0.00000 0.00076 0.00076 2.13010 A21 2.05809 0.00003 0.00000 -0.00030 -0.00030 2.05779 A22 2.12935 -0.00013 0.00000 0.00075 0.00075 2.13010 A23 2.05808 0.00004 0.00000 -0.00029 -0.00029 2.05779 A24 2.07105 0.00009 0.00000 -0.00004 -0.00004 2.07101 A25 1.77992 0.00044 0.00000 0.00379 0.00378 1.78371 A26 1.82118 -0.00003 0.00000 0.00258 0.00259 1.82377 A27 1.47980 -0.00012 0.00000 -0.00192 -0.00192 1.47788 A28 2.09523 -0.00007 0.00000 -0.00052 -0.00054 2.09469 A29 2.10656 -0.00004 0.00000 -0.00066 -0.00066 2.10590 A30 1.99960 -0.00003 0.00000 -0.00090 -0.00090 1.99870 D1 2.69911 -0.00028 0.00000 -0.00627 -0.00627 2.69284 D2 0.00000 0.00000 0.00000 0.00005 0.00005 0.00005 D3 -1.78724 -0.00011 0.00000 -0.00202 -0.00202 -1.78926 D4 -0.00003 0.00000 0.00000 0.00006 0.00006 0.00002 D5 -2.69915 0.00028 0.00000 0.00638 0.00637 -2.69277 D6 1.79680 0.00017 0.00000 0.00431 0.00431 1.80110 D7 -1.79693 -0.00017 0.00000 -0.00413 -0.00413 -1.80106 D8 1.78715 0.00011 0.00000 0.00219 0.00218 1.78933 D9 -0.00009 0.00000 0.00000 0.00012 0.00012 0.00002 D10 0.90132 -0.00002 0.00000 -0.00300 -0.00300 0.89832 D11 -1.08930 0.00004 0.00000 -0.00165 -0.00165 -1.09095 D12 3.00109 -0.00007 0.00000 -0.00395 -0.00396 2.99713 D13 2.91239 -0.00002 0.00000 -0.00336 -0.00336 2.90903 D14 0.92177 0.00004 0.00000 -0.00202 -0.00201 0.91976 D15 -1.27103 -0.00007 0.00000 -0.00432 -0.00432 -1.27535 D16 -1.23267 -0.00001 0.00000 -0.00232 -0.00232 -1.23499 D17 3.05990 0.00005 0.00000 -0.00098 -0.00097 3.05893 D18 0.86710 -0.00006 0.00000 -0.00328 -0.00328 0.86382 D19 -0.86695 0.00006 0.00000 0.00308 0.00308 -0.86387 D20 -3.05970 -0.00005 0.00000 0.00075 0.00074 -3.05896 D21 1.23285 0.00001 0.00000 0.00210 0.00210 1.23495 D22 1.27117 0.00007 0.00000 0.00413 0.00413 1.27530 D23 -0.92159 -0.00004 0.00000 0.00180 0.00179 -0.91979 D24 -2.91222 0.00001 0.00000 0.00315 0.00315 -2.90907 D25 -3.00095 0.00007 0.00000 0.00376 0.00377 -2.99719 D26 1.08947 -0.00004 0.00000 0.00144 0.00143 1.09091 D27 -0.90116 0.00002 0.00000 0.00279 0.00279 -0.89837 D28 1.88489 0.00012 0.00000 0.00539 0.00540 1.89028 D29 -1.01470 0.00014 0.00000 0.00341 0.00342 -1.01129 D30 -2.80965 0.00023 0.00000 0.00530 0.00530 -2.80435 D31 0.57395 0.00025 0.00000 0.00332 0.00332 0.57726 D32 -0.11440 -0.00012 0.00000 -0.00029 -0.00029 -0.11469 D33 -3.01399 -0.00009 0.00000 -0.00227 -0.00227 -3.01626 D34 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D35 2.90125 -0.00002 0.00000 0.00205 0.00205 2.90330 D36 -2.90135 0.00002 0.00000 -0.00196 -0.00196 -2.90331 D37 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D38 1.01477 -0.00015 0.00000 -0.00344 -0.00345 1.01132 D39 3.01394 0.00010 0.00000 0.00232 0.00232 3.01626 D40 -0.57400 -0.00025 0.00000 -0.00328 -0.00328 -0.57728 D41 -1.88481 -0.00012 0.00000 -0.00544 -0.00544 -1.89024 D42 0.11436 0.00012 0.00000 0.00033 0.00033 0.11469 D43 2.80961 -0.00023 0.00000 -0.00527 -0.00527 2.80434 Item Value Threshold Converged? Maximum Force 0.000660 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.019428 0.001800 NO RMS Displacement 0.004912 0.001200 NO Predicted change in Energy=-1.486578D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.300068 1.391834 -0.017564 2 1 0 -2.823141 1.935250 0.764179 3 1 0 -2.166438 1.934769 -0.946450 4 6 0 -2.302685 0.005829 -0.017472 5 1 0 -2.171083 -0.537725 -0.946286 6 1 0 -2.827842 -0.535505 0.764318 7 6 0 -0.298654 2.132528 0.762931 8 1 0 -0.649848 1.764246 1.720063 9 1 0 -0.345629 3.212969 0.650426 10 6 0 0.598789 1.396944 0.010471 11 1 0 1.171065 1.905457 -0.764140 12 6 0 0.596093 -0.010292 0.010570 13 6 0 -0.304159 -0.742328 0.763141 14 1 0 -0.355273 -1.822597 0.650786 15 1 0 1.166409 -0.521104 -0.763974 16 1 0 -0.653923 -0.372571 1.720228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086291 0.000000 3 H 1.084189 1.832351 0.000000 4 C 1.386007 2.145814 2.145314 0.000000 5 H 2.145311 3.076763 2.472498 1.084189 0.000000 6 H 2.145814 2.470759 3.076757 1.086291 1.832349 7 C 2.272325 2.532185 2.539628 3.024569 3.682074 8 H 2.425131 2.380370 3.072363 2.973706 3.837010 9 H 2.753648 2.789906 2.738458 3.816006 4.466484 10 C 2.898997 3.545061 2.975136 3.217846 3.511484 11 H 3.587471 4.276720 3.342607 4.029024 4.143944 12 C 3.217841 4.005524 3.511514 2.898958 2.975067 13 C 3.024532 3.676234 3.682069 2.272268 2.539569 14 H 3.815951 4.497181 4.466461 2.753565 2.738376 15 H 4.029010 4.928026 4.143969 3.587413 3.342510 16 H 2.973691 3.308410 3.837016 2.425119 3.072353 6 7 8 9 10 6 H 0.000000 7 C 3.676302 0.000000 8 H 3.308468 1.084006 0.000000 9 H 4.497267 1.087298 1.826328 0.000000 10 C 4.005551 1.382998 2.148653 2.144625 0.000000 11 H 4.928056 2.131568 3.083330 2.451723 1.089086 12 C 3.545041 2.440963 2.761108 3.418431 1.407239 13 C 2.532143 2.874861 2.705201 3.957120 2.440965 14 H 2.789819 3.957120 3.754406 5.035575 3.418432 15 H 4.276672 3.394055 3.833021 4.269670 2.144962 16 H 2.380385 2.705209 2.136820 3.754413 2.761112 11 12 13 14 15 11 H 0.000000 12 C 2.144963 0.000000 13 C 3.394059 1.383001 0.000000 14 H 4.269673 2.144626 1.087298 0.000000 15 H 2.426565 1.089085 2.131570 2.451723 0.000000 16 H 3.833024 2.148654 1.084007 1.826328 3.083331 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576213 -0.693081 -0.227393 2 1 0 2.075530 -1.235475 0.570428 3 1 0 1.472762 -1.236327 -1.159941 4 6 0 1.576269 0.692926 -0.227396 5 1 0 1.472840 1.236171 -1.159948 6 1 0 2.075667 1.235284 0.570400 7 6 0 -0.447310 -1.437418 0.490088 8 1 0 -0.126966 -1.068420 1.457708 9 1 0 -0.394839 -2.517778 0.379247 10 6 0 -1.322084 -0.703545 -0.290224 11 1 0 -1.868863 -1.213169 -1.082325 12 6 0 -1.321989 0.703694 -0.290219 13 6 0 -0.447116 1.437444 0.490103 14 1 0 -0.394499 2.517797 0.379267 15 1 0 -1.868691 1.213397 -1.082322 16 1 0 -0.126839 1.068400 1.457729 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3388600 3.4595871 2.2561330 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9904287881 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 1\new attempt\final attempt\mo631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000165 -0.000047 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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(RB3LYP) = -234.543885358 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048436 -0.000011956 0.000010300 2 1 0.000008647 0.000025554 -0.000017696 3 1 -0.000022454 -0.000009301 0.000007694 4 6 -0.000047733 0.000012422 0.000009062 5 1 -0.000024582 0.000009831 0.000007187 6 1 0.000009622 -0.000025523 -0.000017041 7 6 0.000038142 -0.000028887 -0.000014293 8 1 -0.000004150 0.000015618 -0.000013111 9 1 -0.000033199 -0.000002016 0.000024725 10 6 0.000051018 -0.000006801 -0.000014009 11 1 0.000009475 0.000007785 0.000016549 12 6 0.000051604 0.000005490 -0.000012863 13 6 0.000039029 0.000029231 -0.000015195 14 1 -0.000032550 0.000002111 0.000025187 15 1 0.000009601 -0.000007902 0.000016662 16 1 -0.000004033 -0.000015656 -0.000013159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051604 RMS 0.000022608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088867 RMS 0.000023055 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04113 0.00187 0.00605 0.01328 0.01465 Eigenvalues --- 0.01785 0.02003 0.02459 0.03093 0.03228 Eigenvalues --- 0.03262 0.03402 0.04109 0.04759 0.05262 Eigenvalues --- 0.05431 0.05513 0.05699 0.05985 0.06339 Eigenvalues --- 0.06392 0.07361 0.07544 0.11803 0.11937 Eigenvalues --- 0.13142 0.16291 0.17471 0.35095 0.35303 Eigenvalues --- 0.35586 0.35968 0.36379 0.36387 0.36631 Eigenvalues --- 0.36891 0.37000 0.37188 0.37361 0.46922 Eigenvalues --- 0.47141 0.50902 Eigenvectors required to have negative eigenvalues: R7 R4 D5 D1 D31 1 0.57611 0.57584 -0.19344 0.19333 -0.17379 D40 D43 D30 A27 A13 1 0.17379 0.14121 -0.14118 -0.12087 -0.12085 RFO step: Lambda0=5.389844528D-08 Lambda=-4.91556946D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058440 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05279 0.00000 0.00000 -0.00001 -0.00001 2.05278 R2 2.04882 -0.00001 0.00000 0.00000 0.00000 2.04882 R3 2.61917 0.00001 0.00000 0.00012 0.00012 2.61929 R4 4.29407 0.00005 0.00000 -0.00031 -0.00031 4.29377 R5 2.04882 -0.00001 0.00000 0.00000 0.00000 2.04882 R6 2.05279 0.00000 0.00000 -0.00001 -0.00001 2.05278 R7 4.29396 0.00006 0.00000 -0.00024 -0.00024 4.29373 R8 2.04847 -0.00002 0.00000 -0.00003 -0.00003 2.04844 R9 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R10 2.61349 0.00003 0.00000 0.00014 0.00014 2.61363 R11 2.05807 0.00000 0.00000 -0.00002 -0.00002 2.05806 R12 2.65930 -0.00002 0.00000 -0.00006 -0.00006 2.65924 R13 2.61349 0.00003 0.00000 0.00013 0.00013 2.61363 R14 2.05807 0.00000 0.00000 -0.00002 -0.00002 2.05806 R15 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R16 2.04848 -0.00002 0.00000 -0.00003 -0.00003 2.04844 A1 2.01020 -0.00001 0.00000 -0.00024 -0.00024 2.00996 A2 2.09358 0.00001 0.00000 0.00026 0.00026 2.09384 A3 1.58467 0.00000 0.00000 -0.00007 -0.00007 1.58459 A4 2.09562 0.00000 0.00000 -0.00023 -0.00023 2.09540 A5 1.59328 0.00002 0.00000 0.00062 0.00062 1.59390 A6 1.90456 -0.00002 0.00000 -0.00009 -0.00009 1.90448 A7 2.09562 0.00000 0.00000 -0.00022 -0.00022 2.09539 A8 2.09358 0.00001 0.00000 0.00026 0.00026 2.09384 A9 1.90458 -0.00002 0.00000 -0.00010 -0.00010 1.90448 A10 2.01019 -0.00001 0.00000 -0.00024 -0.00024 2.00996 A11 1.59327 0.00003 0.00000 0.00063 0.00063 1.59391 A12 1.58468 0.00000 0.00000 -0.00010 -0.00010 1.58458 A13 1.47784 -0.00005 0.00000 -0.00029 -0.00029 1.47755 A14 1.82380 -0.00004 0.00000 -0.00018 -0.00018 1.82362 A15 1.78370 0.00009 0.00000 0.00083 0.00083 1.78452 A16 1.99870 -0.00001 0.00000 -0.00033 -0.00033 1.99837 A17 2.10590 0.00001 0.00000 -0.00010 -0.00010 2.10580 A18 2.09470 0.00000 0.00000 0.00022 0.00022 2.09492 A19 2.07101 0.00001 0.00000 0.00006 0.00006 2.07107 A20 2.13010 -0.00003 0.00000 -0.00020 -0.00020 2.12990 A21 2.05779 0.00002 0.00000 0.00020 0.00020 2.05800 A22 2.13010 -0.00004 0.00000 -0.00020 -0.00020 2.12990 A23 2.05779 0.00002 0.00000 0.00021 0.00021 2.05800 A24 2.07101 0.00001 0.00000 0.00006 0.00006 2.07107 A25 1.78371 0.00009 0.00000 0.00082 0.00082 1.78453 A26 1.82377 -0.00004 0.00000 -0.00016 -0.00016 1.82360 A27 1.47788 -0.00005 0.00000 -0.00032 -0.00032 1.47756 A28 2.09469 0.00000 0.00000 0.00023 0.00023 2.09492 A29 2.10590 0.00001 0.00000 -0.00010 -0.00010 2.10580 A30 1.99870 -0.00001 0.00000 -0.00033 -0.00033 1.99837 D1 2.69284 0.00000 0.00000 -0.00060 -0.00060 2.69225 D2 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D3 -1.78926 0.00001 0.00000 0.00002 0.00002 -1.78924 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 D5 -2.69277 0.00000 0.00000 0.00054 0.00054 -2.69223 D6 1.80110 0.00002 0.00000 0.00060 0.00060 1.80171 D7 -1.80106 -0.00002 0.00000 -0.00062 -0.00062 -1.80168 D8 1.78933 -0.00001 0.00000 -0.00006 -0.00006 1.78927 D9 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D10 0.89832 0.00001 0.00000 0.00015 0.00015 0.89847 D11 -1.09095 0.00003 0.00000 0.00056 0.00056 -1.09038 D12 2.99713 0.00001 0.00000 0.00000 0.00000 2.99714 D13 2.90903 -0.00001 0.00000 -0.00008 -0.00008 2.90895 D14 0.91976 0.00002 0.00000 0.00034 0.00034 0.92010 D15 -1.27535 -0.00001 0.00000 -0.00022 -0.00022 -1.27557 D16 -1.23499 0.00000 0.00000 -0.00009 -0.00009 -1.23507 D17 3.05893 0.00002 0.00000 0.00033 0.00033 3.05926 D18 0.86382 0.00000 0.00000 -0.00023 -0.00023 0.86359 D19 -0.86387 0.00000 0.00000 0.00024 0.00024 -0.86363 D20 -3.05896 -0.00002 0.00000 -0.00033 -0.00033 -3.05929 D21 1.23495 0.00000 0.00000 0.00009 0.00009 1.23504 D22 1.27530 0.00001 0.00000 0.00024 0.00024 1.27554 D23 -0.91979 -0.00002 0.00000 -0.00033 -0.00033 -0.92013 D24 -2.90907 0.00001 0.00000 0.00009 0.00009 -2.90898 D25 -2.99719 -0.00001 0.00000 0.00001 0.00001 -2.99717 D26 1.09091 -0.00003 0.00000 -0.00056 -0.00056 1.09035 D27 -0.89837 -0.00001 0.00000 -0.00013 -0.00013 -0.89850 D28 1.89028 0.00002 0.00000 0.00078 0.00078 1.89107 D29 -1.01129 0.00002 0.00000 0.00046 0.00046 -1.01083 D30 -2.80435 0.00002 0.00000 0.00091 0.00091 -2.80344 D31 0.57726 0.00002 0.00000 0.00058 0.00058 0.57785 D32 -0.11469 0.00000 0.00000 0.00029 0.00029 -0.11439 D33 -3.01626 0.00001 0.00000 -0.00003 -0.00003 -3.01629 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.90330 -0.00001 0.00000 0.00031 0.00031 2.90361 D36 -2.90331 0.00001 0.00000 -0.00030 -0.00030 -2.90361 D37 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D38 1.01132 -0.00003 0.00000 -0.00048 -0.00048 1.01085 D39 3.01626 -0.00001 0.00000 0.00004 0.00004 3.01629 D40 -0.57728 -0.00002 0.00000 -0.00057 -0.00057 -0.57784 D41 -1.89024 -0.00002 0.00000 -0.00081 -0.00081 -1.89105 D42 0.11469 0.00000 0.00000 -0.00029 -0.00029 0.11440 D43 2.80434 -0.00002 0.00000 -0.00090 -0.00090 2.80344 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002243 0.001800 NO RMS Displacement 0.000584 0.001200 YES Predicted change in Energy=-2.188276D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.300313 1.391873 -0.017333 2 1 0 -2.823032 1.935534 0.764468 3 1 0 -2.167519 1.934596 -0.946460 4 6 0 -2.302942 0.005805 -0.017245 5 1 0 -2.172200 -0.537535 -0.946304 6 1 0 -2.827725 -0.535773 0.764618 7 6 0 -0.298727 2.132310 0.762495 8 1 0 -0.649952 1.764020 1.719592 9 1 0 -0.345962 3.212771 0.650286 10 6 0 0.599329 1.396924 0.010435 11 1 0 1.172230 1.905632 -0.763573 12 6 0 0.596643 -0.010281 0.010536 13 6 0 -0.304213 -0.742122 0.762704 14 1 0 -0.355574 -1.822411 0.650656 15 1 0 1.167596 -0.521284 -0.763399 16 1 0 -0.654026 -0.372352 1.719748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086285 0.000000 3 H 1.084186 1.832204 0.000000 4 C 1.386071 2.146025 2.145231 0.000000 5 H 2.145230 3.076749 2.472135 1.084186 0.000000 6 H 2.146026 2.471311 3.076749 1.086285 1.832203 7 C 2.272163 2.531964 2.540079 3.024384 3.682114 8 H 2.424684 2.379906 3.072449 2.973264 3.836847 9 H 2.753338 2.789310 2.738868 3.815757 4.466434 10 C 2.899779 3.545591 2.976607 3.218564 3.512670 11 H 3.588785 4.277607 3.344879 4.030281 4.145801 12 C 3.218566 4.006093 3.512689 2.899762 2.976580 13 C 3.024369 3.676179 3.682116 2.272143 2.540067 14 H 3.815736 4.497049 4.466434 2.753308 2.738853 15 H 4.030282 4.929041 4.145824 3.588760 3.344840 16 H 2.973248 3.308093 3.836840 2.424680 3.072454 6 7 8 9 10 6 H 0.000000 7 C 3.676208 0.000000 8 H 3.308129 1.083989 0.000000 9 H 4.497088 1.087298 1.826117 0.000000 10 C 4.006096 1.383072 2.148646 2.144827 0.000000 11 H 4.929043 2.131661 3.083263 2.452043 1.089076 12 C 3.545571 2.440866 2.760981 3.418457 1.407208 13 C 2.531935 2.874438 2.704796 3.956711 2.440864 14 H 2.789257 3.956711 3.753902 5.035191 3.418457 15 H 4.277573 3.394115 3.832929 4.269956 2.145057 16 H 2.379905 2.704793 2.136376 3.753899 2.760976 11 12 13 14 15 11 H 0.000000 12 C 2.145057 0.000000 13 C 3.394114 1.383072 0.000000 14 H 4.269957 2.144828 1.087298 0.000000 15 H 2.426921 1.089076 2.131662 2.452046 0.000000 16 H 3.832924 2.148644 1.083989 1.826117 3.083262 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576490 -0.693060 -0.227348 2 1 0 2.075598 -1.235679 0.570443 3 1 0 1.473756 -1.236098 -1.160094 4 6 0 1.576505 0.693011 -0.227357 5 1 0 1.473774 1.236037 -1.160111 6 1 0 2.075631 1.235632 0.570421 7 6 0 -0.447043 -1.437216 0.489781 8 1 0 -0.126527 -1.068198 1.457318 9 1 0 -0.394297 -2.517594 0.379239 10 6 0 -1.322593 -0.703579 -0.290012 11 1 0 -1.870121 -1.213420 -1.081442 12 6 0 -1.322561 0.703629 -0.290008 13 6 0 -0.446978 1.437221 0.489791 14 1 0 -0.394182 2.517598 0.379259 15 1 0 -1.870065 1.213500 -1.081437 16 1 0 -0.126483 1.068179 1.457325 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3400393 3.4584485 2.2556451 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9832649988 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 1\new attempt\final attempt\mo631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000051 -0.000019 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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(RB3LYP) = -234.543885616 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007666 -0.000001573 0.000002647 2 1 0.000005671 0.000004545 0.000000085 3 1 0.000000324 -0.000003519 0.000000644 4 6 -0.000007114 0.000001684 0.000002558 5 1 -0.000000070 0.000003487 0.000000562 6 1 0.000005341 -0.000004371 0.000000117 7 6 0.000004489 -0.000009485 -0.000003104 8 1 -0.000003946 -0.000002872 -0.000003796 9 1 -0.000008862 -0.000000400 0.000002239 10 6 0.000008804 0.000005250 0.000000013 11 1 0.000000889 0.000000563 0.000001143 12 6 0.000009593 -0.000005041 0.000000201 13 6 0.000004128 0.000009170 -0.000003147 14 1 -0.000008535 0.000000375 0.000002298 15 1 0.000000913 -0.000000571 0.000001170 16 1 -0.000003958 0.000002758 -0.000003629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009593 RMS 0.000004446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019622 RMS 0.000004824 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03985 0.00187 0.00605 0.01423 0.01465 Eigenvalues --- 0.01781 0.02003 0.02459 0.03141 0.03217 Eigenvalues --- 0.03229 0.03402 0.04145 0.04759 0.05007 Eigenvalues --- 0.05431 0.05513 0.05633 0.05949 0.06359 Eigenvalues --- 0.06392 0.07336 0.07544 0.11803 0.11925 Eigenvalues --- 0.13142 0.15882 0.17471 0.35098 0.35303 Eigenvalues --- 0.35600 0.35968 0.36379 0.36389 0.36635 Eigenvalues --- 0.36891 0.36999 0.37188 0.37361 0.46913 Eigenvalues --- 0.47141 0.50890 Eigenvectors required to have negative eigenvalues: R7 R4 D5 D1 D40 1 0.58248 0.58169 -0.18487 0.18429 0.17252 D31 D43 D30 A27 R3 1 -0.17191 0.12942 -0.12913 -0.11657 -0.11653 RFO step: Lambda0=5.796141345D-12 Lambda=-2.51560501D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013768 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R2 2.04882 0.00000 0.00000 0.00000 0.00000 2.04881 R3 2.61929 -0.00001 0.00000 -0.00001 -0.00001 2.61928 R4 4.29377 0.00000 0.00000 -0.00007 -0.00007 4.29370 R5 2.04882 0.00000 0.00000 0.00000 0.00000 2.04881 R6 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R7 4.29373 0.00000 0.00000 -0.00004 -0.00004 4.29369 R8 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04844 R9 2.05470 0.00000 0.00000 0.00000 0.00000 2.05469 R10 2.61363 0.00000 0.00000 0.00000 0.00000 2.61363 R11 2.05806 0.00000 0.00000 0.00000 0.00000 2.05805 R12 2.65924 0.00000 0.00000 0.00002 0.00002 2.65926 R13 2.61363 0.00000 0.00000 0.00000 0.00000 2.61363 R14 2.05806 0.00000 0.00000 0.00000 0.00000 2.05805 R15 2.05470 0.00000 0.00000 0.00000 0.00000 2.05469 R16 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04844 A1 2.00996 0.00000 0.00000 -0.00001 -0.00001 2.00994 A2 2.09384 0.00000 0.00000 0.00009 0.00009 2.09393 A3 1.58459 0.00000 0.00000 -0.00012 -0.00012 1.58447 A4 2.09540 0.00000 0.00000 -0.00005 -0.00005 2.09534 A5 1.59390 0.00000 0.00000 0.00009 0.00009 1.59399 A6 1.90448 0.00000 0.00000 -0.00003 -0.00003 1.90445 A7 2.09539 0.00000 0.00000 -0.00005 -0.00005 2.09534 A8 2.09384 0.00000 0.00000 0.00009 0.00009 2.09393 A9 1.90448 0.00000 0.00000 -0.00003 -0.00003 1.90445 A10 2.00996 0.00000 0.00000 -0.00001 -0.00001 2.00995 A11 1.59391 0.00000 0.00000 0.00009 0.00009 1.59399 A12 1.58458 0.00000 0.00000 -0.00012 -0.00012 1.58446 A13 1.47755 -0.00001 0.00000 -0.00013 -0.00013 1.47742 A14 1.82362 -0.00001 0.00000 -0.00012 -0.00012 1.82349 A15 1.78452 0.00002 0.00000 0.00018 0.00018 1.78470 A16 1.99837 0.00000 0.00000 -0.00004 -0.00004 1.99833 A17 2.10580 0.00000 0.00000 -0.00003 -0.00003 2.10577 A18 2.09492 0.00000 0.00000 0.00009 0.00009 2.09501 A19 2.07107 0.00000 0.00000 0.00004 0.00004 2.07111 A20 2.12990 -0.00001 0.00000 -0.00007 -0.00007 2.12983 A21 2.05800 0.00000 0.00000 0.00004 0.00004 2.05804 A22 2.12990 -0.00001 0.00000 -0.00007 -0.00007 2.12983 A23 2.05800 0.00000 0.00000 0.00004 0.00004 2.05804 A24 2.07107 0.00000 0.00000 0.00004 0.00004 2.07111 A25 1.78453 0.00002 0.00000 0.00018 0.00018 1.78470 A26 1.82360 -0.00001 0.00000 -0.00011 -0.00011 1.82349 A27 1.47756 -0.00001 0.00000 -0.00014 -0.00014 1.47742 A28 2.09492 0.00000 0.00000 0.00009 0.00009 2.09501 A29 2.10580 0.00000 0.00000 -0.00003 -0.00003 2.10577 A30 1.99837 0.00000 0.00000 -0.00004 -0.00004 1.99833 D1 2.69225 0.00000 0.00000 0.00006 0.00006 2.69230 D2 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D3 -1.78924 0.00001 0.00000 0.00012 0.00012 -1.78912 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -2.69223 0.00000 0.00000 -0.00007 -0.00007 -2.69230 D6 1.80171 0.00000 0.00000 0.00006 0.00006 1.80176 D7 -1.80168 0.00000 0.00000 -0.00007 -0.00007 -1.80175 D8 1.78927 -0.00001 0.00000 -0.00014 -0.00014 1.78913 D9 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D10 0.89847 0.00000 0.00000 0.00010 0.00010 0.89857 D11 -1.09038 0.00000 0.00000 0.00017 0.00017 -1.09021 D12 2.99714 0.00000 0.00000 0.00004 0.00004 2.99718 D13 2.90895 0.00000 0.00000 0.00009 0.00009 2.90903 D14 0.92010 0.00000 0.00000 0.00016 0.00016 0.92025 D15 -1.27557 0.00000 0.00000 0.00003 0.00003 -1.27554 D16 -1.23507 0.00000 0.00000 0.00006 0.00006 -1.23501 D17 3.05926 0.00001 0.00000 0.00013 0.00013 3.05939 D18 0.86359 0.00000 0.00000 0.00000 0.00000 0.86360 D19 -0.86363 0.00000 0.00000 0.00002 0.00002 -0.86361 D20 -3.05929 -0.00001 0.00000 -0.00011 -0.00011 -3.05941 D21 1.23504 0.00000 0.00000 -0.00004 -0.00004 1.23500 D22 1.27554 0.00000 0.00000 -0.00001 -0.00001 1.27553 D23 -0.92013 0.00000 0.00000 -0.00014 -0.00014 -0.92027 D24 -2.90898 0.00000 0.00000 -0.00006 -0.00006 -2.90905 D25 -2.99717 0.00000 0.00000 -0.00002 -0.00002 -2.99719 D26 1.09035 0.00000 0.00000 -0.00015 -0.00015 1.09020 D27 -0.89850 0.00000 0.00000 -0.00008 -0.00008 -0.89858 D28 1.89107 0.00000 0.00000 0.00013 0.00013 1.89120 D29 -1.01083 0.00000 0.00000 0.00006 0.00006 -1.01077 D30 -2.80344 0.00000 0.00000 0.00007 0.00007 -2.80337 D31 0.57785 0.00000 0.00000 0.00000 0.00000 0.57785 D32 -0.11439 0.00000 0.00000 0.00011 0.00011 -0.11429 D33 -3.01629 0.00000 0.00000 0.00004 0.00004 -3.01625 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.90361 0.00000 0.00000 0.00007 0.00007 2.90368 D36 -2.90361 0.00000 0.00000 -0.00006 -0.00006 -2.90368 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 1.01085 -0.00001 0.00000 -0.00007 -0.00007 1.01077 D39 3.01629 0.00000 0.00000 -0.00004 -0.00004 3.01625 D40 -0.57784 0.00000 0.00000 0.00000 0.00000 -0.57785 D41 -1.89105 0.00000 0.00000 -0.00014 -0.00014 -1.89119 D42 0.11440 0.00000 0.00000 -0.00011 -0.00011 0.11429 D43 2.80344 0.00000 0.00000 -0.00007 -0.00007 2.80337 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000436 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-1.257511D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0863 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0842 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3861 -DE/DX = 0.0 ! ! R4 R(1,7) 2.2722 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0842 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0863 -DE/DX = 0.0 ! ! R7 R(4,13) 2.2721 -DE/DX = 0.0 ! ! R8 R(7,8) 1.084 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0873 -DE/DX = 0.0 ! ! R10 R(7,10) 1.3831 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0891 -DE/DX = 0.0 ! ! R12 R(10,12) 1.4072 -DE/DX = 0.0 ! ! R13 R(12,13) 1.3831 -DE/DX = 0.0 ! ! R14 R(12,15) 1.0891 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0873 -DE/DX = 0.0 ! ! R16 R(13,16) 1.084 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.162 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9681 -DE/DX = 0.0 ! ! A3 A(2,1,7) 90.7905 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.0574 -DE/DX = 0.0 ! ! A5 A(3,1,7) 91.3237 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.1184 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.0573 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.9683 -DE/DX = 0.0 ! ! A9 A(1,4,13) 109.1186 -DE/DX = 0.0 ! ! A10 A(5,4,6) 115.162 -DE/DX = 0.0 ! ! A11 A(5,4,13) 91.3241 -DE/DX = 0.0 ! ! A12 A(6,4,13) 90.7899 -DE/DX = 0.0 ! ! A13 A(1,7,8) 84.6574 -DE/DX = 0.0 ! ! A14 A(1,7,9) 104.4855 -DE/DX = 0.0 ! ! A15 A(1,7,10) 102.2457 -DE/DX = 0.0 ! ! A16 A(8,7,9) 114.4979 -DE/DX = 0.0 ! ! A17 A(8,7,10) 120.6536 -DE/DX = 0.0 ! ! A18 A(9,7,10) 120.03 -DE/DX = 0.0 ! ! A19 A(7,10,11) 118.6633 -DE/DX = 0.0 ! ! A20 A(7,10,12) 122.0342 -DE/DX = 0.0 ! ! A21 A(11,10,12) 117.9146 -DE/DX = 0.0 ! ! A22 A(10,12,13) 122.034 -DE/DX = 0.0 ! ! A23 A(10,12,15) 117.9146 -DE/DX = 0.0 ! ! A24 A(13,12,15) 118.6634 -DE/DX = 0.0 ! ! A25 A(4,13,12) 102.2458 -DE/DX = 0.0 ! ! A26 A(4,13,14) 104.4848 -DE/DX = 0.0 ! ! A27 A(4,13,16) 84.6582 -DE/DX = 0.0 ! ! A28 A(12,13,14) 120.0301 -DE/DX = 0.0 ! ! A29 A(12,13,16) 120.6534 -DE/DX = 0.0 ! ! A30 A(14,13,16) 114.498 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 154.2543 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0005 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) -102.5161 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0005 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -154.2533 -DE/DX = 0.0 ! ! D6 D(3,1,4,13) 103.2301 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -103.2286 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 102.5176 -DE/DX = 0.0 ! ! D9 D(7,1,4,13) 0.001 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 51.4785 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -62.4743 -DE/DX = 0.0 ! ! D12 D(2,1,7,10) 171.7233 -DE/DX = 0.0 ! ! D13 D(3,1,7,8) 166.6704 -DE/DX = 0.0 ! ! D14 D(3,1,7,9) 52.7176 -DE/DX = 0.0 ! ! D15 D(3,1,7,10) -73.0848 -DE/DX = 0.0 ! ! D16 D(4,1,7,8) -70.7645 -DE/DX = 0.0 ! ! D17 D(4,1,7,9) 175.2827 -DE/DX = 0.0 ! ! D18 D(4,1,7,10) 49.4803 -DE/DX = 0.0 ! ! D19 D(1,4,13,12) -49.4823 -DE/DX = 0.0 ! ! D20 D(1,4,13,14) -175.2846 -DE/DX = 0.0 ! ! D21 D(1,4,13,16) 70.7625 -DE/DX = 0.0 ! ! D22 D(5,4,13,12) 73.0828 -DE/DX = 0.0 ! ! D23 D(5,4,13,14) -52.7194 -DE/DX = 0.0 ! ! D24 D(5,4,13,16) -166.6724 -DE/DX = 0.0 ! ! D25 D(6,4,13,12) -171.7253 -DE/DX = 0.0 ! ! D26 D(6,4,13,14) 62.4725 -DE/DX = 0.0 ! ! D27 D(6,4,13,16) -51.4805 -DE/DX = 0.0 ! ! D28 D(1,7,10,11) 108.3502 -DE/DX = 0.0 ! ! D29 D(1,7,10,12) -57.9162 -DE/DX = 0.0 ! ! D30 D(8,7,10,11) -160.6255 -DE/DX = 0.0 ! ! D31 D(8,7,10,12) 33.1081 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) -6.5543 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) -172.8207 -DE/DX = 0.0 ! ! D34 D(7,10,12,13) -0.0001 -DE/DX = 0.0 ! ! D35 D(7,10,12,15) 166.3644 -DE/DX = 0.0 ! ! D36 D(11,10,12,13) -166.3646 -DE/DX = 0.0 ! ! D37 D(11,10,12,15) -0.0001 -DE/DX = 0.0 ! ! D38 D(10,12,13,4) 57.9172 -DE/DX = 0.0 ! ! D39 D(10,12,13,14) 172.8209 -DE/DX = 0.0 ! ! D40 D(10,12,13,16) -33.1081 -DE/DX = 0.0 ! ! D41 D(15,12,13,4) -108.3492 -DE/DX = 0.0 ! ! D42 D(15,12,13,14) 6.5544 -DE/DX = 0.0 ! ! D43 D(15,12,13,16) 160.6255 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.300313 1.391873 -0.017333 2 1 0 -2.823032 1.935534 0.764468 3 1 0 -2.167519 1.934596 -0.946460 4 6 0 -2.302942 0.005805 -0.017245 5 1 0 -2.172200 -0.537535 -0.946304 6 1 0 -2.827725 -0.535773 0.764618 7 6 0 -0.298727 2.132310 0.762495 8 1 0 -0.649952 1.764020 1.719592 9 1 0 -0.345962 3.212771 0.650286 10 6 0 0.599329 1.396924 0.010435 11 1 0 1.172230 1.905632 -0.763573 12 6 0 0.596643 -0.010281 0.010536 13 6 0 -0.304213 -0.742122 0.762704 14 1 0 -0.355574 -1.822411 0.650656 15 1 0 1.167596 -0.521284 -0.763399 16 1 0 -0.654026 -0.372352 1.719748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086285 0.000000 3 H 1.084186 1.832204 0.000000 4 C 1.386071 2.146025 2.145231 0.000000 5 H 2.145230 3.076749 2.472135 1.084186 0.000000 6 H 2.146026 2.471311 3.076749 1.086285 1.832203 7 C 2.272163 2.531964 2.540079 3.024384 3.682114 8 H 2.424684 2.379906 3.072449 2.973264 3.836847 9 H 2.753338 2.789310 2.738868 3.815757 4.466434 10 C 2.899779 3.545591 2.976607 3.218564 3.512670 11 H 3.588785 4.277607 3.344879 4.030281 4.145801 12 C 3.218566 4.006093 3.512689 2.899762 2.976580 13 C 3.024369 3.676179 3.682116 2.272143 2.540067 14 H 3.815736 4.497049 4.466434 2.753308 2.738853 15 H 4.030282 4.929041 4.145824 3.588760 3.344840 16 H 2.973248 3.308093 3.836840 2.424680 3.072454 6 7 8 9 10 6 H 0.000000 7 C 3.676208 0.000000 8 H 3.308129 1.083989 0.000000 9 H 4.497088 1.087298 1.826117 0.000000 10 C 4.006096 1.383072 2.148646 2.144827 0.000000 11 H 4.929043 2.131661 3.083263 2.452043 1.089076 12 C 3.545571 2.440866 2.760981 3.418457 1.407208 13 C 2.531935 2.874438 2.704796 3.956711 2.440864 14 H 2.789257 3.956711 3.753902 5.035191 3.418457 15 H 4.277573 3.394115 3.832929 4.269956 2.145057 16 H 2.379905 2.704793 2.136376 3.753899 2.760976 11 12 13 14 15 11 H 0.000000 12 C 2.145057 0.000000 13 C 3.394114 1.383072 0.000000 14 H 4.269957 2.144828 1.087298 0.000000 15 H 2.426921 1.089076 2.131662 2.452046 0.000000 16 H 3.832924 2.148644 1.083989 1.826117 3.083262 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576490 -0.693060 -0.227348 2 1 0 2.075598 -1.235679 0.570443 3 1 0 1.473756 -1.236098 -1.160094 4 6 0 1.576505 0.693011 -0.227357 5 1 0 1.473774 1.236037 -1.160111 6 1 0 2.075631 1.235632 0.570421 7 6 0 -0.447043 -1.437216 0.489781 8 1 0 -0.126527 -1.068198 1.457318 9 1 0 -0.394297 -2.517594 0.379239 10 6 0 -1.322593 -0.703579 -0.290012 11 1 0 -1.870121 -1.213420 -1.081442 12 6 0 -1.322561 0.703629 -0.290008 13 6 0 -0.446978 1.437221 0.489791 14 1 0 -0.394182 2.517598 0.379259 15 1 0 -1.870065 1.213500 -1.081437 16 1 0 -0.126483 1.068179 1.457325 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3400393 3.4584485 2.2556451 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18531 -10.18529 -10.18097 -10.18038 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73931 -0.71080 -0.61714 Alpha occ. eigenvalues -- -0.57581 -0.51485 -0.48499 -0.45841 -0.42155 Alpha occ. eigenvalues -- -0.40123 -0.39990 -0.36125 -0.35004 -0.33746 Alpha occ. eigenvalues -- -0.33509 -0.22110 -0.21892 Alpha virt. eigenvalues -- -0.00860 0.01958 0.09611 0.10981 0.12510 Alpha virt. eigenvalues -- 0.14390 0.14674 0.15217 0.17259 0.20353 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25002 0.29347 0.32424 Alpha virt. eigenvalues -- 0.36490 0.43182 0.46604 0.50501 0.52390 Alpha virt. eigenvalues -- 0.55561 0.57712 0.58426 0.61581 0.62705 Alpha virt. eigenvalues -- 0.64308 0.65793 0.67246 0.67542 0.73026 Alpha virt. eigenvalues -- 0.74528 0.82101 0.85457 0.86438 0.86460 Alpha virt. eigenvalues -- 0.86721 0.88481 0.89386 0.93857 0.95406 Alpha virt. eigenvalues -- 0.96127 0.98968 1.00751 1.05971 1.07044 Alpha virt. eigenvalues -- 1.11173 1.16085 1.23220 1.28852 1.38670 Alpha virt. eigenvalues -- 1.39796 1.49552 1.52971 1.60928 1.61228 Alpha virt. eigenvalues -- 1.73961 1.76501 1.82972 1.92169 1.93227 Alpha virt. eigenvalues -- 1.96108 1.97577 1.99286 2.03561 2.05345 Alpha virt. eigenvalues -- 2.09033 2.13053 2.19524 2.19777 2.25200 Alpha virt. eigenvalues -- 2.27781 2.27832 2.43192 2.52853 2.57660 Alpha virt. eigenvalues -- 2.60457 2.60923 2.67120 2.70070 2.87021 Alpha virt. eigenvalues -- 3.05002 4.12015 4.22897 4.27925 4.28743 Alpha virt. eigenvalues -- 4.43253 4.53693 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18531 -10.18529 -10.18097 -10.18038 -10.17570 1 1 C 1S 0.00008 0.00000 0.70175 0.70250 0.00068 2 2S 0.00071 -0.00043 0.03470 0.03553 -0.00005 3 2PX -0.00005 0.00002 -0.00018 -0.00020 0.00016 4 2PY -0.00008 0.00002 -0.00027 0.00025 -0.00004 5 2PZ -0.00001 0.00000 0.00009 0.00010 0.00006 6 3S -0.00383 0.00180 -0.00791 -0.01598 0.00013 7 3PX 0.00169 -0.00063 0.00044 0.00101 -0.00037 8 3PY 0.00006 -0.00054 0.00108 -0.00230 0.00014 9 3PZ -0.00045 0.00022 -0.00016 -0.00044 -0.00030 10 4XX -0.00001 0.00002 -0.00670 -0.00648 -0.00008 11 4YY 0.00023 -0.00012 -0.00656 -0.00589 -0.00007 12 4ZZ 0.00016 -0.00014 -0.00649 -0.00625 -0.00012 13 4XY -0.00001 0.00009 -0.00008 0.00001 0.00001 14 4XZ 0.00008 -0.00006 0.00009 0.00010 0.00001 15 4YZ -0.00001 -0.00002 0.00003 0.00000 0.00004 16 2 H 1S 0.00019 -0.00009 -0.00018 0.00006 0.00003 17 2S 0.00035 -0.00036 0.00190 0.00190 0.00031 18 3 H 1S 0.00028 -0.00014 -0.00016 0.00005 -0.00011 19 2S 0.00023 -0.00018 0.00187 0.00182 -0.00006 20 4 C 1S -0.00008 0.00001 0.70219 -0.70206 0.00068 21 2S -0.00073 -0.00041 0.03472 -0.03551 -0.00005 22 2PX 0.00005 0.00002 -0.00018 0.00020 0.00016 23 2PY -0.00008 -0.00001 0.00027 0.00025 0.00004 24 2PZ 0.00001 0.00000 0.00009 -0.00010 0.00006 25 3S 0.00388 0.00170 -0.00792 0.01598 0.00013 26 3PX -0.00171 -0.00059 0.00044 -0.00101 -0.00037 27 3PY 0.00008 0.00054 -0.00108 -0.00230 -0.00014 28 3PZ 0.00045 0.00021 -0.00016 0.00044 -0.00030 29 4XX 0.00001 0.00002 -0.00670 0.00647 -0.00008 30 4YY -0.00024 -0.00012 -0.00656 0.00588 -0.00007 31 4ZZ -0.00017 -0.00014 -0.00650 0.00625 -0.00012 32 4XY -0.00001 -0.00009 0.00008 0.00001 -0.00001 33 4XZ -0.00008 -0.00006 0.00009 -0.00010 0.00001 34 4YZ -0.00001 0.00002 -0.00003 0.00000 -0.00004 35 5 H 1S -0.00028 -0.00013 -0.00016 -0.00005 -0.00011 36 2S -0.00024 -0.00018 0.00187 -0.00182 -0.00006 37 6 H 1S -0.00019 -0.00008 -0.00018 -0.00006 0.00003 38 2S -0.00036 -0.00035 0.00190 -0.00190 0.00031 39 7 C 1S -0.69256 0.71092 -0.00015 -0.00018 -0.02228 40 2S -0.03507 0.03543 -0.00042 -0.00065 -0.00140 41 2PX -0.00024 0.00010 -0.00003 0.00000 0.00021 42 2PY -0.00024 0.00000 -0.00007 -0.00006 -0.00012 43 2PZ 0.00001 -0.00006 0.00002 -0.00002 0.00014 44 3S 0.01434 -0.01089 0.00173 0.00309 0.00303 45 3PX 0.00018 -0.00004 0.00078 0.00083 -0.00093 46 3PY 0.00249 -0.00041 0.00063 0.00113 0.00076 47 3PZ -0.00057 0.00053 -0.00021 -0.00040 -0.00067 48 4XX 0.00629 -0.00670 0.00001 0.00001 0.00005 49 4YY 0.00611 -0.00649 -0.00014 -0.00018 0.00015 50 4ZZ 0.00619 -0.00655 -0.00012 -0.00016 0.00010 51 4XY 0.00013 -0.00013 0.00008 0.00012 0.00003 52 4XZ -0.00011 0.00018 -0.00004 -0.00005 -0.00008 53 4YZ -0.00004 0.00000 -0.00005 -0.00007 0.00004 54 8 H 1S -0.00018 -0.00010 -0.00016 -0.00023 -0.00006 55 2S -0.00261 0.00166 -0.00021 -0.00029 -0.00003 56 9 H 1S 0.00017 -0.00016 -0.00003 -0.00003 -0.00004 57 2S -0.00123 0.00188 0.00002 -0.00004 0.00005 58 10 C 1S -0.02076 0.02229 -0.00074 -0.00027 0.70160 59 2S -0.00075 0.00072 -0.00011 -0.00006 0.03471 60 2PX 0.00009 -0.00015 -0.00010 -0.00006 0.00018 61 2PY -0.00017 0.00011 0.00000 0.00001 -0.00020 62 2PZ 0.00015 -0.00020 0.00003 -0.00001 -0.00003 63 3S -0.00519 0.00298 0.00008 -0.00085 -0.00757 64 3PX -0.00219 0.00100 -0.00010 -0.00054 -0.00072 65 3PY 0.00065 -0.00068 -0.00009 -0.00013 0.00085 66 3PZ -0.00201 0.00088 -0.00019 -0.00043 -0.00032 67 4XX 0.00030 -0.00035 -0.00007 -0.00004 -0.00675 68 4YY 0.00042 -0.00033 -0.00005 -0.00006 -0.00677 69 4ZZ 0.00033 -0.00037 -0.00009 -0.00004 -0.00670 70 4XY -0.00006 0.00009 -0.00001 0.00001 -0.00004 71 4XZ 0.00008 -0.00004 -0.00002 0.00000 0.00011 72 4YZ -0.00009 0.00008 -0.00005 -0.00005 -0.00001 73 11 H 1S 0.00002 -0.00009 0.00002 -0.00001 -0.00028 74 2S -0.00038 0.00024 -0.00022 -0.00024 0.00143 75 12 C 1S 0.02134 0.02173 -0.00074 0.00027 0.70148 76 2S 0.00077 0.00070 -0.00011 0.00006 0.03470 77 2PX -0.00009 -0.00015 -0.00010 0.00006 0.00018 78 2PY -0.00017 -0.00010 0.00000 0.00001 0.00020 79 2PZ -0.00016 -0.00019 0.00003 0.00001 -0.00003 80 3S 0.00527 0.00285 0.00008 0.00085 -0.00757 81 3PX 0.00221 0.00094 -0.00010 0.00054 -0.00072 82 3PY 0.00067 0.00066 0.00010 -0.00013 -0.00085 83 3PZ 0.00203 0.00082 -0.00019 0.00043 -0.00032 84 4XX -0.00031 -0.00034 -0.00007 0.00004 -0.00675 85 4YY -0.00043 -0.00032 -0.00005 0.00006 -0.00677 86 4ZZ -0.00034 -0.00036 -0.00009 0.00004 -0.00670 87 4XY -0.00007 -0.00009 0.00001 0.00001 0.00004 88 4XZ -0.00008 -0.00004 -0.00002 0.00000 0.00011 89 4YZ -0.00009 -0.00008 0.00005 -0.00005 0.00001 90 13 C 1S 0.71108 0.69239 -0.00015 0.00018 -0.02227 91 2S 0.03599 0.03450 -0.00042 0.00065 -0.00140 92 2PX 0.00024 0.00010 -0.00003 0.00000 0.00021 93 2PY -0.00024 0.00000 0.00007 -0.00006 0.00012 94 2PZ -0.00001 -0.00006 0.00002 0.00002 0.00014 95 3S -0.01462 -0.01051 0.00173 -0.00309 0.00303 96 3PX -0.00018 -0.00004 0.00078 -0.00083 -0.00093 97 3PY 0.00250 0.00034 -0.00063 0.00113 -0.00076 98 3PZ 0.00059 0.00052 -0.00021 0.00040 -0.00067 99 4XX -0.00647 -0.00653 0.00001 -0.00001 0.00005 100 4YY -0.00628 -0.00633 -0.00014 0.00018 0.00015 101 4ZZ -0.00636 -0.00638 -0.00012 0.00016 0.00010 102 4XY 0.00013 0.00012 -0.00008 0.00012 -0.00003 103 4XZ 0.00011 0.00018 -0.00004 0.00005 -0.00008 104 4YZ -0.00004 0.00000 0.00005 -0.00007 -0.00004 105 14 H 1S -0.00017 -0.00015 -0.00003 0.00003 -0.00004 106 2S 0.00128 0.00185 0.00002 0.00004 0.00005 107 15 H 1S -0.00003 -0.00008 0.00002 0.00001 -0.00028 108 2S 0.00039 0.00023 -0.00022 0.00024 0.00143 109 16 H 1S 0.00018 -0.00010 -0.00016 0.00023 -0.00006 110 2S 0.00265 0.00159 -0.00021 0.00029 -0.00003 6 7 8 9 10 O O O O O Eigenvalues -- -10.17520 -0.80026 -0.73931 -0.71080 -0.61714 1 1 C 1S -0.00022 -0.04154 -0.14971 -0.01798 0.02228 2 2S 0.00007 0.07962 0.28900 0.03351 -0.04540 3 2PX -0.00013 -0.00919 0.01679 -0.00853 -0.02038 4 2PY -0.00001 0.01983 0.08736 -0.02138 -0.03000 5 2PZ -0.00009 0.00176 -0.00261 0.00265 0.01737 6 3S -0.00057 0.05797 0.23104 0.03580 -0.03702 7 3PX 0.00065 -0.00181 0.00289 -0.00523 -0.00806 8 3PY -0.00047 0.00104 0.00504 -0.00322 -0.00618 9 3PZ 0.00097 0.00130 0.00140 0.00220 0.00752 10 4XX 0.00007 -0.00216 -0.01340 -0.00005 0.00307 11 4YY 0.00003 0.00160 0.00687 -0.00194 -0.00158 12 4ZZ 0.00005 -0.00052 -0.00155 0.00057 0.00041 13 4XY 0.00005 -0.00059 -0.00153 0.00055 0.00043 14 4XZ -0.00002 0.00097 0.00500 0.00037 -0.00199 15 4YZ -0.00002 0.00014 0.00048 -0.00016 -0.00042 16 2 H 1S -0.00009 0.02142 0.08386 0.01647 -0.00703 17 2S -0.00061 0.00360 0.01791 0.00589 -0.00066 18 3 H 1S 0.00021 0.02254 0.08127 0.01684 -0.01561 19 2S 0.00017 0.00474 0.01722 0.00622 -0.00493 20 4 C 1S 0.00022 -0.04154 -0.14971 0.01797 0.02228 21 2S -0.00007 0.07962 0.28900 -0.03350 -0.04540 22 2PX 0.00013 -0.00919 0.01678 0.00854 -0.02038 23 2PY -0.00001 -0.01983 -0.08736 -0.02138 0.03001 24 2PZ 0.00009 0.00176 -0.00261 -0.00265 0.01737 25 3S 0.00057 0.05797 0.23104 -0.03580 -0.03701 26 3PX -0.00065 -0.00181 0.00289 0.00523 -0.00806 27 3PY -0.00047 -0.00104 -0.00504 -0.00322 0.00618 28 3PZ -0.00097 0.00130 0.00140 -0.00220 0.00752 29 4XX -0.00007 -0.00216 -0.01340 0.00005 0.00307 30 4YY -0.00003 0.00160 0.00687 0.00194 -0.00158 31 4ZZ -0.00005 -0.00052 -0.00155 -0.00057 0.00041 32 4XY 0.00005 0.00059 0.00153 0.00055 -0.00043 33 4XZ 0.00002 0.00097 0.00500 -0.00037 -0.00199 34 4YZ -0.00002 -0.00014 -0.00048 -0.00016 0.00042 35 5 H 1S -0.00021 0.02254 0.08127 -0.01684 -0.01561 36 2S -0.00017 0.00474 0.01722 -0.00622 -0.00492 37 6 H 1S 0.00009 0.02142 0.08386 -0.01647 -0.00703 38 2S 0.00061 0.00360 0.01791 -0.00589 -0.00065 39 7 C 1S 0.02130 -0.08947 0.01304 -0.12989 -0.10559 40 2S 0.00122 0.16889 -0.02582 0.25187 0.20956 41 2PX -0.00014 -0.03875 0.03402 -0.04388 0.02456 42 2PY 0.00008 0.04434 -0.01086 0.00920 -0.04439 43 2PZ -0.00009 -0.02994 0.01187 -0.02711 0.05891 44 3S -0.00448 0.13540 -0.01874 0.22827 0.19632 45 3PX 0.00096 -0.00220 0.00886 -0.00242 0.01350 46 3PY -0.00145 0.01392 -0.00222 0.00111 -0.01589 47 3PZ 0.00061 -0.00217 0.00057 0.00185 0.01917 48 4XX 0.00002 -0.00415 0.00124 -0.00657 -0.00921 49 4YY -0.00004 0.00148 -0.00058 0.00060 0.00260 50 4ZZ -0.00008 -0.00133 -0.00006 -0.00113 -0.00082 51 4XY -0.00005 -0.00440 0.00300 -0.00357 0.00212 52 4XZ 0.00017 0.00660 -0.00251 0.00810 0.00290 53 4YZ -0.00007 -0.00184 0.00102 0.00086 0.00706 54 8 H 1S 0.00014 0.04773 0.00014 0.07383 0.10582 55 2S 0.00023 0.00747 0.00283 0.00934 0.04699 56 9 H 1S 0.00002 0.04010 -0.00422 0.08489 0.09898 57 2S -0.00002 0.00874 -0.00104 0.02198 0.03971 58 10 C 1S -0.70179 -0.12635 0.04943 -0.08113 0.07625 59 2S -0.03539 0.24451 -0.09687 0.16248 -0.15310 60 2PX -0.00022 0.03907 0.00093 0.04915 0.07905 61 2PY -0.00028 0.03924 -0.02176 -0.10312 -0.12679 62 2PZ -0.00005 0.02591 -0.00237 0.03779 0.09444 63 3S 0.01589 0.15799 -0.06829 0.10102 -0.13319 64 3PX 0.00203 -0.00113 0.00250 -0.00570 0.02308 65 3PY 0.00263 0.00252 -0.00330 -0.03162 -0.02602 66 3PZ 0.00151 -0.00467 0.00173 -0.01159 0.02996 67 4XX 0.00648 -0.00667 0.00413 -0.00067 0.00742 68 4YY 0.00607 0.00486 -0.00226 -0.00731 -0.00452 69 4ZZ 0.00641 -0.00540 0.00213 0.00042 0.00469 70 4XY 0.00015 -0.00065 0.00004 -0.00480 -0.00405 71 4XZ -0.00015 0.00805 -0.00276 0.00813 -0.00050 72 4YZ 0.00007 0.00033 -0.00056 -0.00288 -0.00453 73 11 H 1S 0.00023 0.05704 -0.02806 0.05245 -0.07943 74 2S -0.00093 0.00579 -0.00606 0.00666 -0.03038 75 12 C 1S 0.70191 -0.12635 0.04943 0.08113 0.07625 76 2S 0.03540 0.24452 -0.09687 -0.16248 -0.15310 77 2PX 0.00022 0.03907 0.00093 -0.04916 0.07906 78 2PY -0.00028 -0.03924 0.02176 -0.10312 0.12678 79 2PZ 0.00005 0.02591 -0.00237 -0.03780 0.09444 80 3S -0.01589 0.15799 -0.06829 -0.10101 -0.13319 81 3PX -0.00203 -0.00113 0.00250 0.00570 0.02308 82 3PY 0.00263 -0.00252 0.00330 -0.03162 0.02602 83 3PZ -0.00151 -0.00467 0.00173 0.01159 0.02996 84 4XX -0.00649 -0.00667 0.00413 0.00067 0.00742 85 4YY -0.00607 0.00486 -0.00226 0.00731 -0.00452 86 4ZZ -0.00641 -0.00540 0.00213 -0.00042 0.00469 87 4XY 0.00015 0.00065 -0.00004 -0.00480 0.00405 88 4XZ 0.00015 0.00805 -0.00276 -0.00813 -0.00050 89 4YZ 0.00007 -0.00033 0.00056 -0.00288 0.00453 90 13 C 1S -0.02130 -0.08947 0.01304 0.12989 -0.10559 91 2S -0.00122 0.16889 -0.02581 -0.25187 0.20956 92 2PX 0.00014 -0.03875 0.03402 0.04388 0.02457 93 2PY 0.00008 -0.04434 0.01086 0.00920 0.04438 94 2PZ 0.00009 -0.02994 0.01187 0.02711 0.05891 95 3S 0.00448 0.13540 -0.01873 -0.22827 0.19632 96 3PX -0.00096 -0.00221 0.00886 0.00242 0.01350 97 3PY -0.00145 -0.01392 0.00222 0.00111 0.01589 98 3PZ -0.00061 -0.00217 0.00057 -0.00185 0.01917 99 4XX -0.00002 -0.00415 0.00124 0.00657 -0.00921 100 4YY 0.00004 0.00148 -0.00058 -0.00060 0.00260 101 4ZZ 0.00008 -0.00133 -0.00006 0.00113 -0.00082 102 4XY -0.00005 0.00440 -0.00300 -0.00357 -0.00212 103 4XZ -0.00017 0.00660 -0.00251 -0.00810 0.00290 104 4YZ -0.00007 0.00184 -0.00102 0.00086 -0.00706 105 14 H 1S -0.00002 0.04010 -0.00422 -0.08489 0.09898 106 2S 0.00002 0.00874 -0.00104 -0.02198 0.03971 107 15 H 1S -0.00023 0.05704 -0.02806 -0.05245 -0.07943 108 2S 0.00093 0.00579 -0.00606 -0.00666 -0.03038 109 16 H 1S -0.00014 0.04773 0.00014 -0.07383 0.10582 110 2S -0.00023 0.00747 0.00283 -0.00933 0.04699 11 12 13 14 15 O O O O O Eigenvalues -- -0.57581 -0.51485 -0.48499 -0.45841 -0.42155 1 1 C 1S -0.11868 -0.03252 -0.00263 0.00205 0.00593 2 2S 0.23595 0.06725 0.00544 -0.00455 -0.01251 3 2PX 0.02584 0.01628 0.00832 0.09888 -0.05550 4 2PY -0.15356 -0.04302 -0.03541 -0.02006 -0.07257 5 2PZ -0.00462 -0.01933 -0.05164 0.27264 -0.13117 6 3S 0.23997 0.06623 0.00701 -0.00689 -0.01245 7 3PX 0.00673 0.00946 0.00376 0.03646 -0.02322 8 3PY -0.05676 -0.01798 -0.01454 -0.00476 -0.02604 9 3PZ 0.00362 -0.01020 -0.01875 0.10400 -0.04931 10 4XX -0.00693 -0.00240 -0.00137 0.00300 -0.00104 11 4YY -0.01044 -0.00287 0.00032 -0.00038 -0.00119 12 4ZZ 0.00949 0.00293 0.00164 -0.00175 0.00571 13 4XY -0.00431 -0.00222 0.00155 -0.00135 0.00040 14 4XZ 0.00709 0.00344 0.00108 0.00474 -0.00378 15 4YZ 0.00095 0.00219 0.00038 -0.00484 0.00186 16 2 H 1S 0.13855 0.03404 -0.00583 0.14278 -0.05133 17 2S 0.06098 0.01401 -0.00452 0.10931 -0.03323 18 3 H 1S 0.13352 0.04882 0.03752 -0.13093 0.08452 19 2S 0.05900 0.02611 0.02889 -0.09259 0.06836 20 4 C 1S 0.11868 0.03252 -0.00263 0.00205 0.00593 21 2S -0.23595 -0.06725 0.00544 -0.00455 -0.01251 22 2PX -0.02585 -0.01628 0.00832 0.09888 -0.05550 23 2PY -0.15356 -0.04302 0.03540 0.02006 0.07257 24 2PZ 0.00463 0.01934 -0.05164 0.27264 -0.13117 25 3S -0.23997 -0.06623 0.00701 -0.00689 -0.01245 26 3PX -0.00673 -0.00946 0.00376 0.03646 -0.02322 27 3PY -0.05677 -0.01798 0.01454 0.00476 0.02604 28 3PZ -0.00362 0.01021 -0.01875 0.10400 -0.04931 29 4XX 0.00693 0.00240 -0.00137 0.00300 -0.00104 30 4YY 0.01044 0.00287 0.00032 -0.00038 -0.00119 31 4ZZ -0.00949 -0.00293 0.00164 -0.00175 0.00571 32 4XY -0.00431 -0.00222 -0.00155 0.00135 -0.00040 33 4XZ -0.00709 -0.00344 0.00108 0.00474 -0.00378 34 4YZ 0.00095 0.00219 -0.00038 0.00484 -0.00186 35 5 H 1S -0.13352 -0.04883 0.03752 -0.13093 0.08451 36 2S -0.05900 -0.02611 0.02889 -0.09259 0.06836 37 6 H 1S -0.13855 -0.03404 -0.00583 0.14278 -0.05133 38 2S -0.06098 -0.01401 -0.00452 0.10931 -0.03323 39 7 C 1S 0.00529 0.05975 -0.01337 0.00491 0.00518 40 2S -0.01223 -0.12241 0.02947 -0.00961 -0.01451 41 2PX 0.06296 -0.09648 -0.01265 0.05166 0.15355 42 2PY -0.01309 0.07173 -0.20648 -0.04672 -0.05055 43 2PZ 0.02846 -0.15167 -0.08293 0.08668 0.21486 44 3S -0.01255 -0.12360 0.02827 -0.01120 0.00633 45 3PX 0.02671 -0.03745 -0.00599 0.01826 0.05298 46 3PY -0.00516 0.03703 -0.09163 -0.01829 -0.01123 47 3PZ 0.00645 -0.05732 -0.03219 0.03018 0.07681 48 4XX 0.00085 0.00963 -0.00033 0.00101 -0.00335 49 4YY -0.00024 -0.00600 0.00403 0.00053 0.00194 50 4ZZ 0.00023 -0.00169 -0.00324 0.00209 0.00859 51 4XY 0.00223 -0.00356 0.00257 0.00249 0.00411 52 4XZ -0.00309 0.00121 0.00009 0.00172 -0.00150 53 4YZ 0.00161 -0.00800 0.00094 0.00401 0.00727 54 8 H 1S 0.01586 -0.12196 -0.07085 0.04932 0.13396 55 2S 0.01134 -0.06396 -0.05108 0.04727 0.11167 56 9 H 1S 0.00297 -0.08738 0.12672 0.01814 0.01886 57 2S 0.00398 -0.04336 0.07856 0.01311 0.01844 58 10 C 1S 0.03651 -0.08518 0.00467 -0.00180 0.00827 59 2S -0.07562 0.17714 -0.01278 0.00475 -0.01820 60 2PX 0.00182 -0.03253 -0.09331 -0.10039 -0.14736 61 2PY 0.04840 -0.10838 -0.18264 0.03238 0.17876 62 2PZ -0.00048 -0.06581 -0.14531 -0.07504 -0.12113 63 3S -0.05622 0.15103 0.00492 0.00794 -0.01633 64 3PX 0.01029 -0.02878 -0.02488 -0.03777 -0.05305 65 3PY 0.01413 -0.04030 -0.05318 0.00868 0.06102 66 3PZ 0.01041 -0.04125 -0.04459 -0.02111 -0.04361 67 4XX 0.00177 -0.00267 0.00123 -0.00188 -0.00209 68 4YY 0.00319 -0.00934 0.00080 0.00130 0.00162 69 4ZZ -0.00039 0.00012 0.00384 0.00303 0.00332 70 4XY -0.00055 0.00444 -0.00251 0.00038 0.00189 71 4XZ -0.00286 0.00533 0.00214 0.00170 -0.00053 72 4YZ -0.00080 0.00847 -0.00069 0.00102 0.00114 73 11 H 1S -0.04063 0.13635 0.12209 0.05325 0.03943 74 2S -0.01473 0.06992 0.09233 0.04044 0.03578 75 12 C 1S -0.03651 0.08518 0.00467 -0.00180 0.00827 76 2S 0.07562 -0.17714 -0.01279 0.00475 -0.01820 77 2PX -0.00181 0.03252 -0.09330 -0.10040 -0.14737 78 2PY 0.04841 -0.10839 0.18264 -0.03237 -0.17876 79 2PZ 0.00049 0.06581 -0.14531 -0.07505 -0.12113 80 3S 0.05622 -0.15103 0.00491 0.00794 -0.01633 81 3PX -0.01029 0.02878 -0.02488 -0.03777 -0.05306 82 3PY 0.01413 -0.04031 0.05318 -0.00867 -0.06102 83 3PZ -0.01041 0.04125 -0.04459 -0.02111 -0.04361 84 4XX -0.00177 0.00267 0.00123 -0.00188 -0.00209 85 4YY -0.00319 0.00934 0.00080 0.00130 0.00162 86 4ZZ 0.00039 -0.00012 0.00384 0.00303 0.00332 87 4XY -0.00055 0.00444 0.00251 -0.00038 -0.00189 88 4XZ 0.00286 -0.00533 0.00214 0.00170 -0.00053 89 4YZ -0.00080 0.00847 0.00069 -0.00102 -0.00114 90 13 C 1S -0.00530 -0.05975 -0.01337 0.00491 0.00518 91 2S 0.01223 0.12241 0.02947 -0.00962 -0.01451 92 2PX -0.06296 0.09649 -0.01264 0.05166 0.15355 93 2PY -0.01309 0.07172 0.20649 0.04671 0.05054 94 2PZ -0.02846 0.15168 -0.08293 0.08668 0.21486 95 3S 0.01255 0.12360 0.02827 -0.01120 0.00633 96 3PX -0.02671 0.03746 -0.00598 0.01826 0.05298 97 3PY -0.00516 0.03703 0.09163 0.01829 0.01122 98 3PZ -0.00645 0.05732 -0.03219 0.03018 0.07681 99 4XX -0.00085 -0.00963 -0.00033 0.00101 -0.00335 100 4YY 0.00024 0.00600 0.00403 0.00053 0.00194 101 4ZZ -0.00023 0.00169 -0.00324 0.00208 0.00859 102 4XY 0.00223 -0.00356 -0.00257 -0.00249 -0.00411 103 4XZ 0.00309 -0.00121 0.00009 0.00172 -0.00150 104 4YZ 0.00161 -0.00800 -0.00094 -0.00401 -0.00727 105 14 H 1S -0.00297 0.08738 0.12672 0.01814 0.01886 106 2S -0.00398 0.04336 0.07856 0.01311 0.01844 107 15 H 1S 0.04063 -0.13635 0.12209 0.05326 0.03943 108 2S 0.01473 -0.06992 0.09233 0.04044 0.03578 109 16 H 1S -0.01586 0.12197 -0.07085 0.04932 0.13396 110 2S -0.01134 0.06396 -0.05108 0.04727 0.11167 16 17 18 19 20 O O O O O Eigenvalues -- -0.40123 -0.39990 -0.36125 -0.35004 -0.33746 1 1 C 1S -0.01489 -0.00386 0.00158 0.00111 -0.00069 2 2S 0.03558 0.00357 -0.00431 -0.00369 0.00173 3 2PX -0.07507 0.00228 0.06475 0.02796 0.08421 4 2PY 0.38916 0.00048 0.00227 -0.05778 -0.00137 5 2PZ 0.00728 0.02805 0.18535 -0.03978 0.22633 6 3S 0.01968 0.04181 0.00076 -0.00232 0.00078 7 3PX -0.03190 -0.00110 0.02438 0.01858 0.03238 8 3PY 0.13948 0.01958 0.00798 -0.01818 -0.00063 9 3PZ 0.00640 0.01176 0.07938 -0.01393 0.08150 10 4XX -0.00417 0.00053 0.00183 -0.00084 0.00311 11 4YY 0.00718 -0.00156 0.00020 -0.00194 0.00002 12 4ZZ -0.01515 -0.00018 -0.00175 0.00404 -0.00351 13 4XY 0.00140 -0.00135 -0.00575 -0.00034 -0.00746 14 4XZ -0.00637 -0.00035 0.00272 -0.00054 0.00591 15 4YZ 0.00005 -0.00225 -0.01690 0.00053 -0.01998 16 2 H 1S -0.12761 0.01725 0.12062 0.00801 0.15337 17 2S -0.11346 0.01364 0.11950 0.00538 0.15577 18 3 H 1S -0.10857 -0.01614 -0.12196 0.03680 -0.14842 19 2S -0.09464 -0.01917 -0.11215 0.03326 -0.15090 20 4 C 1S -0.01489 0.00385 -0.00158 0.00111 0.00069 21 2S 0.03558 -0.00355 0.00431 -0.00369 -0.00174 22 2PX -0.07508 -0.00232 -0.06476 0.02796 -0.08424 23 2PY -0.38916 0.00026 0.00227 0.05778 -0.00136 24 2PZ 0.00730 -0.02805 -0.18534 -0.03978 -0.22631 25 3S 0.01971 -0.04180 -0.00076 -0.00232 -0.00078 26 3PX -0.03191 0.00108 -0.02438 0.01858 -0.03240 27 3PY -0.13949 0.01950 0.00799 0.01818 -0.00063 28 3PZ 0.00641 -0.01175 -0.07938 -0.01394 -0.08149 29 4XX -0.00417 -0.00053 -0.00183 -0.00084 -0.00311 30 4YY 0.00718 0.00157 -0.00020 -0.00194 -0.00002 31 4ZZ -0.01515 0.00018 0.00175 0.00404 0.00351 32 4XY -0.00140 -0.00135 -0.00575 0.00034 -0.00746 33 4XZ -0.00637 0.00035 -0.00272 -0.00054 -0.00591 34 4YZ -0.00005 -0.00225 -0.01690 -0.00053 -0.01998 35 5 H 1S -0.10858 0.01608 0.12196 0.03681 0.14842 36 2S -0.09465 0.01912 0.11215 0.03327 0.15090 37 6 H 1S -0.12760 -0.01732 -0.12062 0.00801 -0.15337 38 2S -0.11345 -0.01371 -0.11950 0.00538 -0.15577 39 7 C 1S -0.00419 -0.01314 0.02005 -0.00029 -0.00938 40 2S 0.00830 0.02846 -0.03989 0.00201 0.02191 41 2PX 0.00817 -0.04153 0.08812 -0.07772 -0.09331 42 2PY -0.01890 0.31227 -0.02744 0.18706 -0.01581 43 2PZ 0.05166 0.08269 0.16745 0.08280 -0.16825 44 3S 0.01916 0.06658 -0.10436 -0.00091 0.04198 45 3PX -0.01011 -0.01946 0.05092 -0.05205 -0.03627 46 3PY 0.00172 0.11248 -0.02894 0.07007 0.00650 47 3PZ 0.01764 0.03442 0.08662 0.02247 -0.06733 48 4XX -0.00212 0.00337 0.00215 0.00652 0.00105 49 4YY -0.00002 -0.01661 -0.00282 -0.01978 0.00482 50 4ZZ 0.00212 0.00915 0.00818 0.00967 -0.01080 51 4XY 0.00341 -0.00237 0.00476 0.00253 -0.00387 52 4XZ 0.00185 0.00488 0.00353 0.00679 -0.00108 53 4YZ 0.00203 -0.00048 0.00558 0.00532 -0.00502 54 8 H 1S 0.03508 0.11194 0.09551 0.09731 -0.11109 55 2S 0.03166 0.07729 0.09488 0.11684 -0.10686 56 9 H 1S 0.01012 -0.19312 -0.01471 -0.14869 0.03368 57 2S 0.00412 -0.17824 -0.01128 -0.14764 0.03383 58 10 C 1S 0.00704 -0.02287 -0.01054 0.01124 0.00263 59 2S -0.01565 0.05131 0.01610 -0.02738 0.00220 60 2PX -0.05127 0.08308 -0.15422 -0.07012 0.11496 61 2PY -0.03970 -0.00256 -0.00398 -0.30340 -0.01235 62 2PZ -0.04519 0.11538 -0.14620 -0.00693 0.11590 63 3S -0.02506 0.06540 0.07634 -0.04977 -0.05406 64 3PX -0.02119 0.00119 -0.02703 -0.03897 0.01971 65 3PY -0.00953 0.02818 -0.01681 -0.09879 -0.02266 66 3PZ -0.01990 0.01523 -0.01501 0.00621 0.02296 67 4XX 0.00062 0.00143 -0.00150 0.00369 0.00037 68 4YY -0.00115 -0.01087 -0.00154 -0.01055 0.00263 69 4ZZ 0.00306 0.00230 0.00668 0.01300 -0.00568 70 4XY 0.00071 -0.00294 0.01243 0.00190 -0.00986 71 4XZ 0.00158 0.00359 0.00509 0.00939 -0.00363 72 4YZ 0.00037 -0.00640 0.01199 0.00390 -0.00965 73 11 H 1S 0.04166 -0.05392 0.14784 0.12184 -0.10874 74 2S 0.03770 -0.06321 0.15077 0.13199 -0.12432 75 12 C 1S 0.00703 0.02288 0.01054 0.01124 -0.00263 76 2S -0.01562 -0.05132 -0.01610 -0.02738 -0.00220 77 2PX -0.05122 -0.08311 0.15422 -0.07011 -0.11493 78 2PY 0.03970 -0.00254 -0.00398 0.30340 -0.01234 79 2PZ -0.04512 -0.11540 0.14620 -0.00693 -0.11593 80 3S -0.02502 -0.06541 -0.07634 -0.04977 0.05405 81 3PX -0.02119 -0.00120 0.02703 -0.03897 -0.01969 82 3PY 0.00952 0.02819 -0.01681 0.09880 -0.02266 83 3PZ -0.01989 -0.01524 0.01501 0.00621 -0.02298 84 4XX 0.00063 -0.00143 0.00150 0.00369 -0.00037 85 4YY -0.00116 0.01087 0.00154 -0.01055 -0.00263 86 4ZZ 0.00306 -0.00230 -0.00668 0.01300 0.00568 87 4XY -0.00071 -0.00294 0.01243 -0.00191 -0.00986 88 4XZ 0.00158 -0.00359 -0.00509 0.00939 0.00363 89 4YZ -0.00037 -0.00640 0.01199 -0.00390 -0.00965 90 13 C 1S -0.00419 0.01314 -0.02005 -0.00029 0.00938 91 2S 0.00831 -0.02846 0.03989 0.00201 -0.02191 92 2PX 0.00814 0.04155 -0.08812 -0.07772 0.09334 93 2PY 0.01872 0.31228 -0.02744 -0.18706 -0.01583 94 2PZ 0.05171 -0.08266 -0.16745 0.08280 0.16823 95 3S 0.01920 -0.06657 0.10436 -0.00092 -0.04198 96 3PX -0.01012 0.01946 -0.05093 -0.05205 0.03629 97 3PY -0.00178 0.11248 -0.02894 -0.07006 0.00650 98 3PZ 0.01766 -0.03441 -0.08662 0.02247 0.06732 99 4XX -0.00211 -0.00337 -0.00215 0.00652 -0.00105 100 4YY -0.00003 0.01661 0.00282 -0.01978 -0.00482 101 4ZZ 0.00213 -0.00914 -0.00818 0.00967 0.01080 102 4XY -0.00341 -0.00237 0.00476 -0.00253 -0.00387 103 4XZ 0.00185 -0.00488 -0.00353 0.00679 0.00108 104 4YZ -0.00203 -0.00048 0.00558 -0.00532 -0.00502 105 14 H 1S 0.01001 0.19312 0.01471 -0.14869 -0.03368 106 2S 0.00402 0.17825 0.01127 -0.14764 -0.03384 107 15 H 1S 0.04163 0.05394 -0.14784 0.12185 0.10874 108 2S 0.03766 0.06323 -0.15077 0.13199 0.12433 109 16 H 1S 0.03515 -0.11192 -0.09551 0.09731 0.11109 110 2S 0.03170 -0.07728 -0.09487 0.11684 0.10686 21 22 23 24 25 O O O V V Eigenvalues -- -0.33509 -0.22110 -0.21892 -0.00860 0.01958 1 1 C 1S -0.00689 0.00772 0.01747 0.01384 -0.03672 2 2S 0.01954 -0.01875 -0.03522 -0.03337 0.06146 3 2PX 0.17673 -0.12598 0.29627 0.15549 -0.30750 4 2PY 0.05435 0.01641 0.07063 0.04009 -0.04740 5 2PZ -0.07979 0.05868 -0.09292 -0.05910 0.09882 6 3S 0.00637 -0.02006 -0.09750 -0.02104 0.30159 7 3PX 0.11415 -0.11009 0.21747 0.19922 -0.40639 8 3PY 0.01874 0.00465 0.06474 0.01380 -0.09833 9 3PZ -0.04976 0.05968 -0.07778 -0.05290 0.14178 10 4XX -0.00540 0.00740 0.00473 0.01128 -0.00616 11 4YY 0.00196 0.00061 -0.00085 0.00011 -0.00282 12 4ZZ 0.00095 -0.00361 -0.00142 -0.00528 -0.00157 13 4XY 0.00514 0.00991 0.01159 0.01421 0.01610 14 4XZ 0.00132 -0.00344 -0.00046 -0.00940 -0.00039 15 4YZ -0.00126 -0.00468 -0.00435 -0.00421 -0.00507 16 2 H 1S 0.00317 -0.03030 0.00160 -0.04178 -0.03510 17 2S -0.00159 -0.03191 0.02163 -0.09446 -0.16070 18 3 H 1S 0.02060 -0.04808 -0.01098 -0.02842 -0.02219 19 2S 0.00495 -0.03252 0.01002 -0.06685 -0.15662 20 4 C 1S -0.00689 -0.00771 0.01748 0.01384 0.03672 21 2S 0.01954 0.01872 -0.03523 -0.03336 -0.06146 22 2PX 0.17671 0.12619 0.29617 0.15547 0.30751 23 2PY -0.05436 0.01636 -0.07065 -0.04009 -0.04741 24 2PZ -0.07983 -0.05875 -0.09288 -0.05909 -0.09883 25 3S 0.00637 0.02000 -0.09751 -0.02103 -0.30159 26 3PX 0.11414 0.11025 0.21738 0.19920 0.40640 27 3PY -0.01875 0.00460 -0.06475 -0.01380 -0.09835 28 3PZ -0.04978 -0.05974 -0.07774 -0.05289 -0.14179 29 4XX -0.00540 -0.00740 0.00474 0.01128 0.00616 30 4YY 0.00196 -0.00061 -0.00085 0.00011 0.00282 31 4ZZ 0.00095 0.00360 -0.00143 -0.00528 0.00157 32 4XY -0.00514 0.00990 -0.01160 -0.01421 0.01610 33 4XZ 0.00132 0.00344 -0.00046 -0.00940 0.00039 34 4YZ 0.00126 -0.00468 0.00436 0.00421 -0.00507 35 5 H 1S 0.02063 0.04807 -0.01101 -0.02842 0.02219 36 2S 0.00498 0.03253 0.01000 -0.06686 0.15661 37 6 H 1S 0.00314 0.03031 0.00158 -0.04178 0.03510 38 2S -0.00162 0.03193 0.02160 -0.09447 0.16070 39 7 C 1S 0.00102 -0.01442 -0.01475 -0.03591 0.01007 40 2S -0.00071 0.03063 0.03516 0.06236 -0.03094 41 2PX -0.15940 0.27839 0.01936 0.30699 0.00155 42 2PY -0.08763 0.08334 0.02164 0.08333 -0.01530 43 2PZ 0.09270 -0.16115 0.02473 -0.16286 0.00915 44 3S -0.00791 0.03810 0.04160 0.30035 0.01901 45 3PX -0.10304 0.22398 0.00604 0.38236 0.01619 46 3PY -0.04286 0.02610 0.00383 0.13696 -0.01559 47 3PZ 0.06010 -0.12463 0.02064 -0.20371 0.02566 48 4XX 0.00204 -0.00469 -0.01611 -0.00190 0.02307 49 4YY 0.00406 -0.00225 0.00021 -0.00234 -0.00139 50 4ZZ -0.00703 0.00575 0.01060 -0.00722 -0.01601 51 4XY -0.00700 0.00301 -0.00047 -0.00632 0.00048 52 4XZ -0.00044 0.00026 0.00568 0.00495 -0.00840 53 4YZ 0.00356 -0.00189 -0.00169 0.00696 0.00157 54 8 H 1S -0.00993 -0.00095 0.05779 -0.01088 -0.06010 55 2S -0.01673 0.00060 0.05863 -0.12145 -0.15496 56 9 H 1S 0.05112 -0.02797 0.00084 -0.00961 -0.00981 57 2S 0.05038 -0.05272 -0.01414 -0.05066 -0.01962 58 10 C 1S -0.01472 0.00384 0.00210 0.00711 -0.00633 59 2S 0.03342 -0.01367 0.00329 -0.00586 0.00793 60 2PX -0.15020 0.12011 0.20603 -0.13701 -0.22388 61 2PY 0.05127 0.02700 0.02543 -0.02981 -0.00272 62 2PZ 0.19192 -0.14514 -0.17035 0.10834 0.17322 63 3S 0.03738 0.05217 -0.02994 -0.07699 0.04718 64 3PX -0.09540 0.11972 0.15121 -0.20041 -0.29570 65 3PY 0.01722 0.04097 0.01929 -0.01367 -0.05127 66 3PZ 0.10458 -0.07364 -0.12874 0.13303 0.22248 67 4XX -0.00958 0.01050 -0.00100 0.01668 0.00115 68 4YY 0.00513 -0.00434 0.00039 -0.00379 -0.00197 69 4ZZ 0.00030 -0.00504 0.00278 -0.00854 -0.00160 70 4XY -0.00594 -0.00750 0.00703 -0.01028 0.01199 71 4XZ -0.00210 0.00141 0.00103 0.00540 -0.00057 72 4YZ 0.00118 0.01189 -0.00606 0.01455 -0.00974 73 11 H 1S -0.04595 0.02628 0.00637 0.02055 -0.01338 74 2S -0.04961 0.04692 0.00794 0.06189 -0.04625 75 12 C 1S -0.01472 -0.00384 0.00211 0.00711 0.00633 76 2S 0.03342 0.01367 0.00328 -0.00586 -0.00793 77 2PX -0.15022 -0.11995 0.20612 -0.13702 0.22387 78 2PY -0.05127 0.02699 -0.02545 0.02982 -0.00272 79 2PZ 0.19190 0.14501 -0.17046 0.10834 -0.17322 80 3S 0.03739 -0.05219 -0.02990 -0.07700 -0.04718 81 3PX -0.09540 -0.11961 0.15130 -0.20043 0.29569 82 3PY -0.01722 0.04097 -0.01933 0.01368 -0.05128 83 3PZ 0.10458 0.07355 -0.12879 0.13304 -0.22247 84 4XX -0.00958 -0.01050 -0.00100 0.01668 -0.00115 85 4YY 0.00513 0.00434 0.00039 -0.00379 0.00196 86 4ZZ 0.00031 0.00504 0.00278 -0.00854 0.00160 87 4XY 0.00594 -0.00750 -0.00702 0.01028 0.01199 88 4XZ -0.00210 -0.00141 0.00103 0.00540 0.00057 89 4YZ -0.00119 0.01190 0.00605 -0.01455 -0.00974 90 13 C 1S 0.00103 0.01441 -0.01476 -0.03591 -0.01007 91 2S -0.00072 -0.03060 0.03518 0.06235 0.03095 92 2PX -0.15939 -0.27837 0.01956 0.30699 -0.00154 93 2PY 0.08764 0.08334 -0.02170 -0.08334 -0.01530 94 2PZ 0.09273 0.16116 0.02461 -0.16286 -0.00917 95 3S -0.00791 -0.03807 0.04163 0.30036 -0.01900 96 3PX -0.10303 -0.22398 0.00620 0.38236 -0.01616 97 3PY 0.04286 0.02610 -0.00385 -0.13698 -0.01560 98 3PZ 0.06011 0.12464 0.02055 -0.20371 -0.02568 99 4XX 0.00204 0.00468 -0.01612 -0.00190 -0.02307 100 4YY 0.00406 0.00225 0.00021 -0.00234 0.00139 101 4ZZ -0.00703 -0.00574 0.01060 -0.00722 0.01601 102 4XY 0.00700 0.00301 0.00047 0.00632 0.00048 103 4XZ -0.00044 -0.00025 0.00568 0.00495 0.00840 104 4YZ -0.00356 -0.00189 0.00169 -0.00696 0.00157 105 14 H 1S 0.05111 0.02797 0.00082 -0.00961 0.00981 106 2S 0.05037 0.05271 -0.01418 -0.05067 0.01962 107 15 H 1S -0.04594 -0.02628 0.00639 0.02055 0.01338 108 2S -0.04958 -0.04692 0.00797 0.06189 0.04626 109 16 H 1S -0.00991 0.00099 0.05778 -0.01088 0.06010 110 2S -0.01671 -0.00056 0.05863 -0.12146 0.15495 26 27 28 29 30 V V V V V Eigenvalues -- 0.09611 0.10981 0.12510 0.14390 0.14674 1 1 C 1S -0.05278 -0.01482 -0.04901 0.01920 0.07042 2 2S 0.08091 0.02519 0.06751 -0.02144 -0.06882 3 2PX 0.01841 0.01937 -0.20930 -0.10675 -0.12022 4 2PY -0.10674 -0.03007 -0.04481 0.04483 0.04650 5 2PZ 0.00816 0.05033 0.08770 -0.24403 0.03529 6 3S 0.80341 0.24572 0.66005 -0.33792 -1.31036 7 3PX 0.06037 0.06314 -0.38434 -0.25108 -0.27899 8 3PY -0.31741 -0.12521 0.10564 0.13402 -0.09789 9 3PZ -0.04606 0.10493 0.15354 -0.63613 0.05222 10 4XX -0.00400 0.00076 -0.01173 0.00495 0.00550 11 4YY 0.00145 0.00119 -0.00476 0.00071 0.00791 12 4ZZ -0.01011 -0.00356 0.00026 -0.00083 0.00518 13 4XY -0.00129 -0.00309 0.00647 -0.00744 0.00650 14 4XZ 0.00134 -0.00041 0.00770 0.00465 -0.00130 15 4YZ -0.00205 0.00327 -0.00315 -0.02208 -0.00163 16 2 H 1S -0.00086 -0.00923 0.01136 0.08311 0.02147 17 2S -0.53533 -0.31885 -0.16988 1.15839 0.64211 18 3 H 1S -0.02759 -0.00368 -0.00376 -0.06566 0.02268 19 2S -0.57682 0.00184 -0.12892 -0.69371 0.59494 20 4 C 1S -0.05278 -0.01482 0.04901 0.01921 -0.07042 21 2S 0.08091 0.02518 -0.06751 -0.02145 0.06882 22 2PX 0.01842 0.01937 0.20930 -0.10679 0.12020 23 2PY 0.10674 0.03007 -0.04481 -0.04484 0.04650 24 2PZ 0.00816 0.05033 -0.08772 -0.24402 -0.03535 25 3S 0.80341 0.24568 -0.66004 -0.33813 1.31041 26 3PX 0.06038 0.06314 0.38434 -0.25116 0.27894 27 3PY 0.31740 0.12521 0.10564 -0.13402 -0.09788 28 3PZ -0.04607 0.10493 -0.15358 -0.63612 -0.05237 29 4XX -0.00400 0.00076 0.01173 0.00495 -0.00550 30 4YY 0.00145 0.00119 0.00476 0.00071 -0.00791 31 4ZZ -0.01011 -0.00356 -0.00026 -0.00083 -0.00518 32 4XY 0.00129 0.00309 0.00647 0.00743 0.00650 33 4XZ 0.00134 -0.00041 -0.00770 0.00465 0.00130 34 4YZ 0.00205 -0.00327 -0.00315 0.02208 -0.00163 35 5 H 1S -0.02759 -0.00368 0.00375 -0.06566 -0.02270 36 2S -0.57682 0.00185 0.12886 -0.69361 -0.59518 37 6 H 1S -0.00086 -0.00923 -0.01136 0.08311 -0.02146 38 2S -0.53533 -0.31883 0.16991 1.15851 -0.64193 39 7 C 1S -0.06983 0.00786 0.02698 -0.01108 0.06222 40 2S 0.10096 -0.02641 -0.04552 0.02074 -0.08291 41 2PX -0.00628 -0.00590 -0.24982 0.01455 -0.05769 42 2PY -0.03711 0.11865 -0.06821 0.02295 0.16514 43 2PZ 0.13413 0.09925 0.08470 0.04798 -0.00689 44 3S 1.00730 -0.00827 -0.32383 0.12239 -1.18208 45 3PX 0.02544 -0.08964 -0.44212 0.15091 0.03838 46 3PY -0.05278 0.37202 -0.24374 -0.03398 0.34343 47 3PZ 0.37334 0.15666 0.08725 0.22629 0.02938 48 4XX -0.00530 -0.00523 -0.00304 0.00010 0.00864 49 4YY -0.01048 0.01473 -0.00250 0.00048 -0.00205 50 4ZZ -0.00031 -0.00815 0.01514 -0.00245 0.00455 51 4XY 0.00166 -0.00254 0.01432 -0.00255 -0.00262 52 4XZ 0.00096 -0.00588 -0.00566 0.00009 -0.00413 53 4YZ -0.00443 0.00080 -0.00645 -0.00583 0.00051 54 8 H 1S -0.02451 -0.03861 0.02412 -0.03187 0.01373 55 2S -0.77200 -0.42864 0.30799 -0.33076 0.32140 56 9 H 1S -0.03735 0.05035 -0.02094 -0.00680 0.00121 57 2S -0.52791 0.60550 -0.10011 -0.03892 0.97421 58 10 C 1S -0.00211 0.05302 0.02423 0.00785 -0.00136 59 2S 0.01643 -0.07470 -0.06025 -0.01831 -0.00244 60 2PX -0.01094 0.10566 0.20911 0.02848 0.03965 61 2PY -0.00558 0.09539 -0.01944 -0.00455 0.02673 62 2PZ -0.07864 0.11455 -0.18078 0.04385 0.07785 63 3S 0.05644 -0.85052 -0.14951 0.01546 -0.08746 64 3PX -0.05586 0.18853 0.44962 0.08532 0.25062 65 3PY -0.00873 0.25399 0.03816 -0.00599 -0.17596 66 3PZ -0.18385 0.22044 -0.21759 0.10123 0.29391 67 4XX -0.00097 0.00357 -0.01096 0.00416 0.00079 68 4YY 0.00005 -0.00473 0.00981 -0.00344 -0.00721 69 4ZZ 0.00439 0.01221 0.00495 0.00207 0.00164 70 4XY -0.00008 0.01370 -0.00924 0.00477 -0.00116 71 4XZ 0.00374 0.00721 -0.00405 0.00271 0.00044 72 4YZ -0.01067 0.00956 0.00461 0.00071 -0.00263 73 11 H 1S 0.00375 0.07464 0.00632 0.02441 -0.01415 74 2S -0.22589 1.02143 0.12709 0.22730 0.31433 75 12 C 1S -0.00211 0.05302 -0.02424 0.00785 0.00136 76 2S 0.01643 -0.07470 0.06025 -0.01831 0.00244 77 2PX -0.01094 0.10565 -0.20911 0.02850 -0.03964 78 2PY 0.00558 -0.09539 -0.01943 0.00455 0.02674 79 2PZ -0.07864 0.11455 0.18078 0.04386 -0.07784 80 3S 0.05643 -0.85053 0.14952 0.01546 0.08744 81 3PX -0.05586 0.18851 -0.44963 0.08539 -0.25061 82 3PY 0.00873 -0.25399 0.03819 0.00601 -0.17595 83 3PZ -0.18386 0.22044 0.21760 0.10127 -0.29387 84 4XX -0.00097 0.00357 0.01096 0.00416 -0.00079 85 4YY 0.00005 -0.00473 -0.00981 -0.00344 0.00721 86 4ZZ 0.00439 0.01221 -0.00495 0.00207 -0.00164 87 4XY 0.00008 -0.01370 -0.00924 -0.00477 -0.00116 88 4XZ 0.00374 0.00721 0.00405 0.00271 -0.00044 89 4YZ 0.01067 -0.00956 0.00461 -0.00071 -0.00263 90 13 C 1S -0.06983 0.00787 -0.02698 -0.01107 -0.06222 91 2S 0.10096 -0.02641 0.04552 0.02072 0.08290 92 2PX -0.00628 -0.00590 0.24982 0.01453 0.05769 93 2PY 0.03711 -0.11865 -0.06823 -0.02298 0.16513 94 2PZ 0.13413 0.09925 -0.08471 0.04798 0.00689 95 3S 1.00732 -0.00828 0.32382 0.12214 1.18201 96 3PX 0.02544 -0.08966 0.44212 0.15090 -0.03835 97 3PY 0.05277 -0.37202 -0.24376 0.03390 0.34344 98 3PZ 0.37334 0.15665 -0.08726 0.22631 -0.02937 99 4XX -0.00530 -0.00523 0.00304 0.00011 -0.00864 100 4YY -0.01048 0.01473 0.00250 0.00048 0.00205 101 4ZZ -0.00031 -0.00815 -0.01514 -0.00244 -0.00455 102 4XY -0.00166 0.00254 0.01432 0.00255 -0.00262 103 4XZ 0.00096 -0.00588 0.00566 0.00009 0.00413 104 4YZ 0.00443 -0.00080 -0.00645 0.00583 0.00051 105 14 H 1S -0.03735 0.05035 0.02094 -0.00680 -0.00121 106 2S -0.52792 0.60551 0.10012 -0.03873 -0.97418 107 15 H 1S 0.00375 0.07464 -0.00631 0.02441 0.01415 108 2S -0.22589 1.02143 -0.12710 0.22736 -0.31427 109 16 H 1S -0.02451 -0.03861 -0.02412 -0.03187 -0.01374 110 2S -0.77201 -0.42864 -0.30798 -0.33069 -0.32138 31 32 33 34 35 V V V V V Eigenvalues -- 0.15217 0.17259 0.20353 0.20553 0.23971 1 1 C 1S -0.06231 -0.05678 -0.04227 0.00609 -0.02799 2 2S 0.07927 0.07383 0.06149 -0.00949 0.01998 3 2PX 0.02768 0.09422 0.03479 0.00263 -0.00924 4 2PY -0.12415 -0.04332 -0.03870 0.02866 -0.00940 5 2PZ -0.12511 0.01243 -0.05499 0.01392 -0.24736 6 3S 1.09641 0.86201 0.59397 -0.05819 0.61581 7 3PX 0.00742 0.24999 0.01218 0.02319 -0.29135 8 3PY -0.45178 -0.14009 -0.20565 -0.02344 0.10772 9 3PZ -0.24566 0.13374 -0.28633 -0.01770 -1.07150 10 4XX -0.00645 -0.00168 -0.00372 0.00218 -0.00494 11 4YY 0.00107 -0.00927 -0.00738 0.00138 -0.00305 12 4ZZ -0.00941 -0.00446 0.00004 -0.00183 0.00097 13 4XY -0.00166 -0.00592 -0.00267 -0.00290 0.00174 14 4XZ -0.00339 0.00101 -0.00068 -0.00261 -0.00486 15 4YZ -0.00571 -0.00051 0.00303 -0.00002 0.01253 16 2 H 1S -0.01937 -0.02448 -0.02872 -0.00541 -0.02531 17 2S -0.43015 -0.71299 -0.23096 0.02973 0.75447 18 3 H 1S -0.04510 -0.03700 -0.02196 -0.01348 -0.00126 19 2S -1.08135 -0.36179 -0.66007 0.05776 -1.25970 20 4 C 1S -0.06230 0.05678 0.04227 0.00609 0.02799 21 2S 0.07927 -0.07383 -0.06149 -0.00949 -0.01998 22 2PX 0.02766 -0.09422 -0.03480 0.00262 0.00924 23 2PY 0.12415 -0.04332 -0.03870 -0.02866 -0.00940 24 2PZ -0.12510 -0.01243 0.05499 0.01392 0.24736 25 3S 1.09630 -0.86201 -0.59397 -0.05823 -0.61580 26 3PX 0.00738 -0.25000 -0.01219 0.02317 0.29136 27 3PY 0.45180 -0.14009 -0.20565 0.02341 0.10773 28 3PZ -0.24566 -0.13374 0.28632 -0.01771 1.07150 29 4XX -0.00645 0.00168 0.00372 0.00218 0.00494 30 4YY 0.00107 0.00927 0.00738 0.00138 0.00305 31 4ZZ -0.00941 0.00446 -0.00004 -0.00183 -0.00098 32 4XY 0.00166 -0.00592 -0.00267 0.00290 0.00174 33 4XZ -0.00339 -0.00101 0.00068 -0.00261 0.00487 34 4YZ 0.00571 -0.00051 0.00303 0.00002 0.01253 35 5 H 1S -0.04510 0.03700 0.02196 -0.01347 0.00126 36 2S -1.08131 0.36178 0.66005 0.05779 1.25970 37 6 H 1S -0.01936 0.02448 0.02872 -0.00541 0.02531 38 2S -0.43009 0.71300 0.23097 0.02978 -0.75448 39 7 C 1S 0.05827 -0.00584 0.05928 0.03094 0.03054 40 2S -0.07320 0.02319 -0.08027 -0.03925 -0.00780 41 2PX -0.01203 0.01993 0.02624 0.03750 0.00948 42 2PY 0.01288 0.18725 0.09936 0.21262 -0.02199 43 2PZ -0.12161 0.05455 0.00054 0.12551 -0.17951 44 3S -0.89159 -0.07393 -0.74683 -0.62290 -0.91072 45 3PX -0.15582 -0.07313 0.05284 0.28592 0.08495 46 3PY 0.05426 0.54976 0.44128 0.79494 -0.37895 47 3PZ -0.29737 0.09222 0.21173 0.60662 -0.34709 48 4XX 0.00438 -0.00523 0.00243 0.00349 0.00587 49 4YY 0.00722 0.00897 0.00441 -0.00344 -0.00230 50 4ZZ 0.00329 -0.00507 0.00868 0.00435 0.00522 51 4XY 0.00101 -0.00022 -0.00519 0.00242 0.00505 52 4XZ -0.00094 -0.00433 0.00295 0.00277 0.00346 53 4YZ 0.00197 0.00222 -0.00825 -0.00025 0.00352 54 8 H 1S 0.03179 -0.01313 0.01535 0.00302 0.03957 55 2S 0.74681 -0.42773 0.11287 -0.72127 0.98298 56 9 H 1S 0.03338 0.05022 0.04716 0.01484 -0.02432 57 2S 0.43169 0.78111 0.91810 1.25803 -0.15173 58 10 C 1S -0.00824 0.04380 -0.08190 -0.03726 0.03398 59 2S 0.02629 -0.04327 0.14511 0.03715 -0.04699 60 2PX 0.02646 0.07726 -0.02269 -0.06536 0.01985 61 2PY -0.00779 0.10057 -0.02297 -0.12704 -0.05390 62 2PZ -0.02537 0.08231 -0.11048 -0.09978 0.09558 63 3S 0.03730 -0.92421 1.11881 1.02035 -0.47461 64 3PX 0.00508 0.19397 -0.30860 -0.15495 0.23937 65 3PY -0.02861 0.12849 -0.22224 -0.58601 -0.24282 66 3PZ 0.04635 0.27726 -0.59719 -0.32102 0.60925 67 4XX 0.00035 0.00765 0.00101 0.00132 0.00635 68 4YY 0.00477 -0.00782 -0.01529 -0.00654 0.01580 69 4ZZ -0.00333 0.00651 0.00237 0.00401 -0.00971 70 4XY 0.00184 0.00014 0.00295 0.00732 -0.00442 71 4XZ -0.00083 0.00456 0.00307 0.00927 -0.00216 72 4YZ 0.00441 -0.00166 0.00792 0.00312 -0.00353 73 11 H 1S 0.00520 0.04585 -0.02403 0.01609 -0.01286 74 2S -0.06038 0.91060 -1.24397 -0.99139 0.57862 75 12 C 1S -0.00824 -0.04380 0.08190 -0.03725 -0.03399 76 2S 0.02629 0.04327 -0.14511 0.03713 0.04699 77 2PX 0.02648 -0.07725 0.02270 -0.06535 -0.01985 78 2PY 0.00778 0.10058 -0.02299 0.12704 -0.05390 79 2PZ -0.02537 -0.08231 0.11050 -0.09977 -0.09558 80 3S 0.03728 0.92423 -1.11892 1.02020 0.47465 81 3PX 0.00512 -0.19396 0.30861 -0.15489 -0.23938 82 3PY 0.02863 0.12851 -0.22232 0.58598 -0.24279 83 3PZ 0.04637 -0.27726 0.59724 -0.32095 -0.60925 84 4XX 0.00035 -0.00765 -0.00101 0.00132 -0.00635 85 4YY 0.00477 0.00782 0.01529 -0.00654 -0.01580 86 4ZZ -0.00333 -0.00651 -0.00237 0.00401 0.00971 87 4XY -0.00184 0.00014 0.00296 -0.00732 -0.00442 88 4XZ -0.00083 -0.00456 -0.00307 0.00926 0.00216 89 4YZ -0.00441 -0.00166 0.00792 -0.00312 -0.00353 90 13 C 1S 0.05827 0.00584 -0.05928 0.03094 -0.03054 91 2S -0.07321 -0.02319 0.08027 -0.03924 0.00780 92 2PX -0.01205 -0.01992 -0.02623 0.03749 -0.00948 93 2PY -0.01290 0.18725 0.09938 -0.21261 -0.02199 94 2PZ -0.12161 -0.05455 -0.00055 0.12551 0.17951 95 3S -0.89173 0.07392 0.74689 -0.62278 0.91069 96 3PX -0.15584 0.07316 -0.05284 0.28587 -0.08496 97 3PY -0.05428 0.54975 0.44139 -0.79492 -0.37896 98 3PZ -0.29736 -0.09221 -0.21180 0.60660 0.34710 99 4XX 0.00438 0.00523 -0.00243 0.00349 -0.00587 100 4YY 0.00722 -0.00897 -0.00440 -0.00344 0.00230 101 4ZZ 0.00329 0.00507 -0.00868 0.00435 -0.00522 102 4XY -0.00101 -0.00022 -0.00519 -0.00243 0.00505 103 4XZ -0.00094 0.00433 -0.00295 0.00277 -0.00346 104 4YZ -0.00197 0.00222 -0.00825 0.00025 0.00352 105 14 H 1S 0.03338 -0.05022 -0.04716 0.01483 0.02432 106 2S 0.43180 -0.78110 -0.91825 1.25792 0.15175 107 15 H 1S 0.00520 -0.04585 0.02402 0.01609 0.01286 108 2S -0.06034 -0.91062 1.24409 -0.99122 -0.57863 109 16 H 1S 0.03179 0.01313 -0.01535 0.00301 -0.03956 110 2S 0.74685 0.42773 -0.11278 -0.72131 -0.98299 36 37 38 39 40 V V V V V Eigenvalues -- 0.25002 0.29347 0.32424 0.36490 0.43182 1 1 C 1S -0.02405 -0.00834 -0.06906 0.01777 0.02053 2 2S 0.01772 0.03720 0.02436 -0.00359 -0.02158 3 2PX 0.13541 0.03807 -0.01946 -0.05858 -0.04630 4 2PY 0.00144 0.03944 0.26086 -0.00619 -0.05418 5 2PZ 0.17073 0.04178 -0.00964 -0.05196 0.01410 6 3S 0.52904 0.13064 2.30300 -0.56771 -0.61574 7 3PX 0.40867 -0.01765 -0.17829 0.01754 -0.00420 8 3PY 0.10737 -0.08770 2.44536 -0.30856 -0.54689 9 3PZ 0.95716 0.07111 0.01472 -0.26393 -0.12234 10 4XX -0.00052 -0.00928 -0.00128 0.00450 0.00681 11 4YY -0.00473 0.00997 -0.02836 -0.00065 0.00422 12 4ZZ -0.00077 0.00200 0.01646 -0.00366 -0.01004 13 4XY -0.00511 0.00845 0.00293 0.00161 -0.00054 14 4XZ 0.00104 -0.00195 0.00898 -0.00050 0.00686 15 4YZ -0.00776 -0.00236 0.00028 0.00337 0.00263 16 2 H 1S -0.01545 -0.02076 0.06345 -0.00001 0.02474 17 2S -1.15609 -0.24937 0.60510 0.33950 0.09410 18 3 H 1S -0.00910 -0.00281 0.06205 -0.01427 -0.02548 19 2S 0.73680 0.05168 0.49342 -0.20492 -0.16710 20 4 C 1S 0.02405 -0.00835 0.06906 -0.01777 -0.02053 21 2S -0.01771 0.03721 -0.02436 0.00359 0.02158 22 2PX -0.13542 0.03807 0.01947 0.05858 0.04631 23 2PY 0.00144 -0.03945 0.26086 -0.00619 -0.05416 24 2PZ -0.17073 0.04178 0.00964 0.05196 -0.01410 25 3S -0.52904 0.13083 -2.30300 0.56771 0.61574 26 3PX -0.40868 -0.01765 0.17834 -0.01755 0.00418 27 3PY 0.10737 0.08753 2.44536 -0.30857 -0.54692 28 3PZ -0.95715 0.07111 -0.01475 0.26393 0.12235 29 4XX 0.00052 -0.00928 0.00128 -0.00450 -0.00681 30 4YY 0.00473 0.00997 0.02837 0.00065 -0.00422 31 4ZZ 0.00077 0.00200 -0.01646 0.00366 0.01005 32 4XY -0.00511 -0.00845 0.00293 0.00161 -0.00054 33 4XZ -0.00104 -0.00195 -0.00898 0.00050 -0.00686 34 4YZ -0.00776 0.00236 0.00028 0.00337 0.00263 35 5 H 1S 0.00911 -0.00280 -0.06205 0.01427 0.02548 36 2S -0.73679 0.05171 -0.49341 0.20492 0.16710 37 6 H 1S 0.01545 -0.02076 -0.06345 0.00002 -0.02473 38 2S 1.15608 -0.24934 -0.60512 -0.33951 -0.09412 39 7 C 1S 0.03888 0.06192 -0.00589 -0.04350 -0.03648 40 2S -0.05844 -0.04310 0.00333 -0.01081 -0.04144 41 2PX 0.03530 0.12051 0.06317 0.03445 -0.06155 42 2PY -0.03105 -0.08909 0.03073 0.06952 0.01731 43 2PZ -0.16259 0.10220 -0.01122 0.09457 -0.13257 44 3S -0.77417 -1.61956 0.34059 1.34356 1.99814 45 3PX -0.11199 0.91423 -0.14786 -0.44209 -1.43758 46 3PY -0.12259 -0.97671 0.20425 1.45458 0.62089 47 3PZ -0.60615 0.83025 -0.13419 -0.25340 -1.59428 48 4XX 0.00659 0.01239 -0.00536 -0.00153 -0.02162 49 4YY -0.00974 -0.00850 0.01364 -0.01756 0.01603 50 4ZZ 0.00938 0.00832 -0.00554 0.01144 -0.00389 51 4XY 0.00545 -0.01340 0.01027 0.01902 -0.00221 52 4XZ 0.00919 0.00702 0.00128 0.01289 -0.02282 53 4YZ 0.01224 -0.01723 -0.00180 0.02435 0.01744 54 8 H 1S 0.10917 -0.00440 -0.00098 0.10706 0.06098 55 2S 1.17091 -0.08329 -0.08341 -0.60895 1.10016 56 9 H 1S -0.02998 -0.06486 0.06730 -0.05550 0.10818 57 2S 0.01671 -0.37122 0.15839 0.69184 -0.02347 58 10 C 1S 0.02149 -0.05988 0.00043 0.09740 0.00367 59 2S -0.03072 0.06873 0.00837 -0.04607 -0.00425 60 2PX -0.07054 0.12828 -0.05649 -0.09501 -0.14312 61 2PY -0.09433 -0.04927 0.05412 -0.15744 0.27215 62 2PZ 0.05975 0.15666 0.00658 -0.15417 -0.09606 63 3S -0.62904 1.82805 -0.17610 -3.47505 -0.26582 64 3PX -0.09420 0.83549 -0.31854 -1.11990 -1.43615 65 3PY -0.45349 -0.70925 0.11204 -1.97834 2.48520 66 3PZ 0.16318 0.76820 -0.24567 -1.21820 -1.18598 67 4XX -0.00088 -0.01114 0.00963 -0.00601 0.00772 68 4YY 0.01292 0.01000 -0.01080 0.01057 -0.02440 69 4ZZ -0.01377 -0.00601 -0.00062 -0.00332 0.00856 70 4XY 0.00043 0.01496 0.00481 0.00750 0.00461 71 4XZ -0.00875 -0.00955 -0.00181 -0.01234 0.00268 72 4YZ 0.00024 0.02009 0.00180 0.01042 0.00476 73 11 H 1S -0.05071 0.05419 -0.00888 -0.00730 0.04796 74 2S -0.04223 0.29762 -0.17549 -1.08087 -0.20304 75 12 C 1S -0.02149 -0.05988 -0.00043 -0.09740 -0.00367 76 2S 0.03072 0.06873 -0.00836 0.04606 0.00424 77 2PX 0.07054 0.12828 0.05650 0.09500 0.14313 78 2PY -0.09433 0.04926 0.05412 -0.15745 0.27214 79 2PZ -0.05974 0.15667 -0.00657 0.15417 0.09606 80 3S 0.62903 1.82804 0.17625 3.47507 0.26583 81 3PX 0.09419 0.83550 0.31861 1.11981 1.43627 82 3PY -0.45351 0.70922 0.11209 -1.97839 2.48514 83 3PZ -0.16316 0.76820 0.24573 1.21819 1.18600 84 4XX 0.00088 -0.01114 -0.00964 0.00601 -0.00771 85 4YY -0.01292 0.01000 0.01080 -0.01057 0.02440 86 4ZZ 0.01377 -0.00601 0.00062 0.00332 -0.00856 87 4XY 0.00043 -0.01496 0.00481 0.00750 0.00461 88 4XZ 0.00875 -0.00956 0.00181 0.01234 -0.00268 89 4YZ 0.00024 -0.02009 0.00180 0.01042 0.00475 90 13 C 1S -0.03888 0.06192 0.00589 0.04350 0.03648 91 2S 0.05844 -0.04310 -0.00334 0.01081 0.04144 92 2PX -0.03530 0.12052 -0.06316 -0.03444 0.06156 93 2PY -0.03104 0.08908 0.03074 0.06952 0.01731 94 2PZ 0.16259 0.10220 0.01123 -0.09457 0.13257 95 3S 0.77418 -1.61956 -0.34072 -1.34358 -1.99814 96 3PX 0.11199 0.91427 0.14794 0.44216 1.43760 97 3PY -0.12256 0.97665 0.20431 1.45456 0.62080 98 3PZ 0.60613 0.83024 0.13427 0.25342 1.59429 99 4XX -0.00659 0.01239 0.00536 0.00153 0.02162 100 4YY 0.00974 -0.00850 -0.01365 0.01756 -0.01603 101 4ZZ -0.00938 0.00832 0.00554 -0.01144 0.00389 102 4XY 0.00545 0.01340 0.01027 0.01902 -0.00221 103 4XZ -0.00919 0.00702 -0.00128 -0.01289 0.02282 104 4YZ 0.01224 0.01723 -0.00179 0.02435 0.01744 105 14 H 1S 0.02998 -0.06485 -0.06731 0.05550 -0.10818 106 2S -0.01676 -0.37120 -0.15843 -0.69183 0.02348 107 15 H 1S 0.05071 0.05419 0.00888 0.00730 -0.04796 108 2S 0.04226 0.29760 0.17551 1.08087 0.20304 109 16 H 1S -0.10917 -0.00440 0.00098 -0.10706 -0.06098 110 2S -1.17089 -0.08328 0.08339 0.60895 -1.10016 41 42 43 44 45 V V V V V Eigenvalues -- 0.46604 0.50501 0.52390 0.55561 0.57712 1 1 C 1S -0.00832 -0.00532 0.00858 0.00843 -0.00782 2 2S -0.18116 -0.03860 0.04698 0.03309 0.17251 3 2PX 0.01991 -0.16662 -0.29418 0.15951 -0.32275 4 2PY -0.37492 -0.25658 0.09875 0.14130 0.07047 5 2PZ 0.01702 -0.06572 -0.18406 -0.08909 0.04230 6 3S -0.08835 -0.22951 -0.07746 -0.02282 -0.39602 7 3PX 0.00297 0.24898 0.37639 -0.24237 0.83643 8 3PY 0.61784 0.47009 -0.14606 -0.15656 -0.03549 9 3PZ -0.05893 0.17186 0.32469 0.17529 0.01098 10 4XX 0.02387 -0.00759 -0.00717 -0.02918 0.01997 11 4YY -0.06549 -0.03134 0.01721 0.01400 -0.00605 12 4ZZ 0.00721 0.03077 0.00117 0.01767 0.01597 13 4XY -0.01047 0.00027 -0.00230 0.00670 0.01093 14 4XZ 0.00833 -0.02264 -0.02016 -0.00202 -0.01128 15 4YZ -0.00544 0.02863 0.04437 0.01941 0.00054 16 2 H 1S 0.08070 -0.13314 -0.20440 0.00956 -0.10005 17 2S 0.06820 -0.00958 0.00600 0.04926 -0.12020 18 3 H 1S -0.00697 0.15832 0.17546 0.17241 -0.03504 19 2S 0.03347 0.10461 0.02950 0.05425 0.09720 20 4 C 1S -0.00832 -0.00532 0.00858 0.00843 0.00782 21 2S -0.18116 -0.03860 0.04699 0.03308 -0.17251 22 2PX 0.01991 -0.16662 -0.29419 0.15952 0.32274 23 2PY 0.37491 0.25659 -0.09876 -0.14131 0.07048 24 2PZ 0.01702 -0.06571 -0.18405 -0.08909 -0.04231 25 3S -0.08836 -0.22956 -0.07747 -0.02280 0.39603 26 3PX 0.00296 0.24899 0.37642 -0.24241 -0.83642 27 3PY -0.61784 -0.47007 0.14604 0.15658 -0.03550 28 3PZ -0.05893 0.17185 0.32468 0.17529 -0.01095 29 4XX 0.02387 -0.00759 -0.00717 -0.02918 -0.01996 30 4YY -0.06549 -0.03134 0.01721 0.01400 0.00605 31 4ZZ 0.00721 0.03077 0.00117 0.01767 -0.01597 32 4XY 0.01047 -0.00027 0.00230 -0.00670 0.01093 33 4XZ 0.00833 -0.02264 -0.02016 -0.00202 0.01128 34 4YZ 0.00544 -0.02862 -0.04437 -0.01941 0.00053 35 5 H 1S -0.00697 0.15832 0.17546 0.17241 0.03504 36 2S 0.03346 0.10461 0.02951 0.05424 -0.09719 37 6 H 1S 0.08070 -0.13314 -0.20440 0.00957 0.10003 38 2S 0.06822 -0.00959 0.00600 0.04926 0.12020 39 7 C 1S 0.00708 0.01451 -0.01759 -0.00075 0.00325 40 2S -0.16240 0.06947 0.04196 -0.09217 0.12900 41 2PX 0.20571 -0.25348 -0.04466 0.29931 -0.44101 42 2PY -0.24501 -0.05185 -0.11865 -0.06249 -0.10197 43 2PZ 0.13887 -0.13750 0.14726 -0.19166 0.06963 44 3S -0.07436 0.08831 0.09635 0.20613 0.23637 45 3PX -0.09651 0.55266 0.02177 -0.32720 0.58605 46 3PY 0.30708 0.05718 0.51153 0.02056 0.53211 47 3PZ -0.04393 0.38125 -0.36829 0.35956 -0.34922 48 4XX -0.01943 0.00363 -0.01164 -0.01520 0.00129 49 4YY 0.03298 0.03884 0.00433 0.02436 0.02321 50 4ZZ -0.02760 -0.02281 -0.00352 -0.01583 -0.00153 51 4XY 0.02407 -0.02019 0.01063 -0.00468 -0.02000 52 4XZ -0.00930 0.02765 0.01247 -0.01667 0.04209 53 4YZ 0.00544 -0.02968 0.02918 -0.02638 0.02640 54 8 H 1S -0.03276 -0.11726 0.08045 -0.20288 0.13909 55 2S -0.08260 -0.16562 -0.08239 -0.13200 0.01514 56 9 H 1S 0.14954 0.18055 0.02676 0.05149 0.18241 57 2S -0.01736 -0.01671 0.17233 -0.10430 0.20184 58 10 C 1S -0.01113 -0.00431 0.01553 -0.00407 0.02999 59 2S -0.13456 0.17684 0.29415 -0.20744 0.14213 60 2PX -0.13687 0.15761 0.09004 0.31259 -0.06149 61 2PY 0.04659 -0.24905 0.28964 -0.12016 -0.26047 62 2PZ -0.04561 0.11057 -0.20789 -0.33651 0.15991 63 3S 0.34321 -0.03046 -0.50833 0.15661 -0.57247 64 3PX 0.19839 -0.14852 -0.15658 -0.19983 -0.30781 65 3PY -0.33833 0.28789 -0.42728 0.17076 0.20849 66 3PZ 0.13089 -0.09677 0.16246 0.24608 -0.30816 67 4XX -0.00883 0.01357 -0.01579 0.01114 -0.02461 68 4YY -0.00548 -0.00803 0.07660 -0.04810 0.06324 69 4ZZ -0.01435 0.02717 0.01443 -0.01028 0.02011 70 4XY 0.04007 0.00382 0.02235 0.03849 -0.00383 71 4XZ -0.01965 0.03466 0.02216 -0.00596 0.03011 72 4YZ 0.04026 -0.00301 0.01439 0.00842 -0.00938 73 11 H 1S 0.10095 0.09728 0.14438 0.07517 0.13746 74 2S -0.15519 -0.02794 -0.03073 -0.06198 -0.06236 75 12 C 1S -0.01113 -0.00431 0.01553 -0.00407 -0.02999 76 2S -0.13456 0.17684 0.29415 -0.20745 -0.14211 77 2PX -0.13687 0.15762 0.09003 0.31260 0.06147 78 2PY -0.04660 0.24904 -0.28964 0.12013 -0.26049 79 2PZ -0.04562 0.11057 -0.20789 -0.33651 -0.15990 80 3S 0.34316 -0.03048 -0.50831 0.15664 0.57246 81 3PX 0.19833 -0.14856 -0.15653 -0.19982 0.30782 82 3PY 0.33823 -0.28790 0.42730 -0.17075 0.20850 83 3PZ 0.13083 -0.09679 0.16248 0.24608 0.30815 84 4XX -0.00884 0.01357 -0.01579 0.01114 0.02461 85 4YY -0.00547 -0.00803 0.07660 -0.04810 -0.06323 86 4ZZ -0.01435 0.02717 0.01443 -0.01028 -0.02011 87 4XY -0.04007 -0.00382 -0.02235 -0.03849 -0.00383 88 4XZ -0.01965 0.03466 0.02216 -0.00596 -0.03011 89 4YZ -0.04026 0.00301 -0.01439 -0.00842 -0.00938 90 13 C 1S 0.00708 0.01451 -0.01759 -0.00075 -0.00325 91 2S -0.16240 0.06946 0.04196 -0.09218 -0.12899 92 2PX 0.20572 -0.25349 -0.04467 0.29933 0.44099 93 2PY 0.24499 0.05186 0.11866 0.06247 -0.10199 94 2PZ 0.13887 -0.13750 0.14727 -0.19166 -0.06963 95 3S -0.07425 0.08835 0.09633 0.20611 -0.23640 96 3PX -0.09658 0.55266 0.02179 -0.32723 -0.58602 97 3PY -0.30712 -0.05723 -0.51153 -0.02052 0.53213 98 3PZ -0.04400 0.38123 -0.36829 0.35957 0.34922 99 4XX -0.01943 0.00363 -0.01164 -0.01520 -0.00129 100 4YY 0.03298 0.03884 0.00433 0.02436 -0.02321 101 4ZZ -0.02760 -0.02281 -0.00352 -0.01582 0.00153 102 4XY -0.02407 0.02019 -0.01063 0.00468 -0.02000 103 4XZ -0.00930 0.02765 0.01246 -0.01667 -0.04209 104 4YZ -0.00544 0.02968 -0.02918 0.02638 0.02640 105 14 H 1S 0.14955 0.18055 0.02676 0.05148 -0.18241 106 2S -0.01735 -0.01671 0.17233 -0.10431 -0.20182 107 15 H 1S 0.10096 0.09728 0.14438 0.07517 -0.13746 108 2S -0.15521 -0.02795 -0.03072 -0.06198 0.06236 109 16 H 1S -0.03276 -0.11726 0.08045 -0.20288 -0.13908 110 2S -0.08257 -0.16561 -0.08240 -0.13200 -0.01515 46 47 48 49 50 V V V V V Eigenvalues -- 0.58426 0.61581 0.62705 0.64308 0.65793 1 1 C 1S -0.00082 -0.02386 0.00547 -0.01050 0.04516 2 2S -0.14196 -0.21154 -0.08255 -0.23318 -0.04251 3 2PX -0.34826 -0.21976 0.01282 -0.05087 0.34064 4 2PY 0.17868 -0.25893 -0.00581 -0.00543 -0.36501 5 2PZ 0.30237 0.09288 0.01089 -0.01086 -0.16611 6 3S 0.52618 0.20036 0.21204 0.48518 -0.06188 7 3PX 0.42058 0.20404 -0.08249 0.05770 -0.79674 8 3PY -0.51178 0.37904 0.14838 -0.11769 0.55730 9 3PZ -0.47226 -0.10697 0.25549 0.06726 0.37918 10 4XX 0.02795 0.01014 -0.02417 0.01155 -0.04725 11 4YY 0.01169 -0.05297 0.00091 -0.02748 0.07436 12 4ZZ -0.06910 -0.01271 0.01077 -0.02549 0.01987 13 4XY -0.03852 0.02121 0.00042 0.01556 -0.01043 14 4XZ -0.02985 -0.02517 -0.01591 -0.03290 0.04180 15 4YZ -0.02413 -0.00043 0.00256 0.01076 0.00352 16 2 H 1S -0.04155 -0.14461 -0.01133 -0.16740 0.24753 17 2S -0.12880 0.03699 -0.08984 -0.08640 0.10242 18 3 H 1S -0.32598 -0.10164 0.12522 -0.04028 0.21275 19 2S -0.16865 -0.02146 0.19057 -0.05069 0.16301 20 4 C 1S -0.00082 -0.02386 -0.00547 -0.01050 -0.04516 21 2S -0.14196 -0.21154 0.08253 -0.23318 0.04252 22 2PX -0.34826 -0.21976 -0.01282 -0.05089 -0.34065 23 2PY -0.17867 0.25894 -0.00577 0.00543 -0.36500 24 2PZ 0.30238 0.09288 -0.01089 -0.01085 0.16613 25 3S 0.52619 0.20037 -0.21204 0.48517 0.06185 26 3PX 0.42057 0.20406 0.08250 0.05773 0.79675 27 3PY 0.51176 -0.37906 0.14832 0.11771 0.55727 28 3PZ -0.47229 -0.10694 -0.25549 0.06726 -0.37920 29 4XX 0.02795 0.01014 0.02417 0.01155 0.04725 30 4YY 0.01169 -0.05296 -0.00091 -0.02748 -0.07436 31 4ZZ -0.06910 -0.01271 -0.01077 -0.02549 -0.01986 32 4XY 0.03852 -0.02121 0.00041 -0.01556 -0.01043 33 4XZ -0.02985 -0.02517 0.01591 -0.03290 -0.04180 34 4YZ 0.02413 0.00043 0.00256 -0.01076 0.00353 35 5 H 1S -0.32598 -0.10163 -0.12522 -0.04028 -0.21274 36 2S -0.16866 -0.02144 -0.19056 -0.05069 -0.16300 37 6 H 1S -0.04155 -0.14462 0.01132 -0.16741 -0.24752 38 2S -0.12879 0.03697 0.08985 -0.08641 -0.10241 39 7 C 1S 0.00481 -0.01252 -0.02716 -0.03736 0.01197 40 2S -0.18654 -0.15721 0.16748 -0.03460 0.24762 41 2PX -0.04472 0.05289 -0.05379 0.05366 -0.06350 42 2PY -0.22346 0.16776 0.22557 0.16627 0.10189 43 2PZ -0.00837 -0.04510 -0.48849 -0.40643 0.06446 44 3S 0.35921 0.25072 0.61054 0.16795 -0.53988 45 3PX 0.04513 0.20842 -0.09073 -0.10669 -0.13079 46 3PY 0.34941 -0.32656 0.04430 -0.27277 -0.28312 47 3PZ -0.05546 0.16316 0.59900 0.81250 -0.05903 48 4XX -0.01613 0.00879 0.01284 0.02002 0.00904 49 4YY 0.00674 -0.07333 0.00613 -0.02378 0.02785 50 4ZZ -0.01599 0.02103 -0.01239 -0.05032 0.01341 51 4XY -0.02723 0.02778 0.02303 0.03138 -0.01166 52 4XZ -0.01777 -0.00259 -0.00764 -0.06333 0.02129 53 4YZ 0.00126 -0.02225 -0.02066 -0.00660 0.02840 54 8 H 1S -0.06199 0.00872 -0.18295 -0.28920 0.09363 55 2S 0.04976 -0.15236 -0.26641 -0.18693 0.06260 56 9 H 1S 0.08502 -0.26198 -0.02823 -0.15755 0.07784 57 2S -0.00683 -0.00291 0.08360 -0.09752 -0.03540 58 10 C 1S -0.00701 -0.00756 0.08004 0.03040 0.01820 59 2S -0.08216 -0.20976 -0.13344 0.05737 0.02016 60 2PX 0.04745 0.28431 0.12251 -0.37995 -0.27676 61 2PY -0.14780 0.11440 -0.26787 0.19991 -0.17763 62 2PZ -0.08861 -0.15196 -0.18600 -0.00814 0.22990 63 3S -0.14824 0.59979 -0.18177 0.06912 0.25770 64 3PX -0.06337 -0.26678 -0.65099 0.56547 0.46109 65 3PY 0.22316 -0.28745 0.33876 -0.20245 0.38276 66 3PZ 0.04848 0.11962 -0.30950 0.00307 -0.27666 67 4XX -0.01880 0.00263 0.01160 0.00115 -0.00592 68 4YY -0.02712 -0.00651 0.06331 0.03046 0.03616 69 4ZZ 0.01770 -0.04954 -0.01746 0.02751 0.00954 70 4XY 0.02239 -0.01698 -0.01285 -0.03649 0.00511 71 4XZ -0.00388 -0.04149 0.06426 0.05494 0.02317 72 4YZ 0.02556 -0.05420 -0.00323 -0.01192 -0.00086 73 11 H 1S 0.11796 -0.31698 0.24575 0.17987 0.07899 74 2S -0.05461 0.04216 -0.30894 0.09085 0.02981 75 12 C 1S -0.00702 -0.00755 -0.08004 0.03040 -0.01820 76 2S -0.08216 -0.20977 0.13342 0.05737 -0.02014 77 2PX 0.04746 0.28432 -0.12250 -0.37995 0.27676 78 2PY 0.14779 -0.11439 -0.26787 -0.19989 -0.17764 79 2PZ -0.08861 -0.15197 0.18600 -0.00814 -0.22990 80 3S -0.14819 0.59976 0.18184 0.06912 -0.25771 81 3PX -0.06332 -0.26683 0.65099 0.56548 -0.46108 82 3PY -0.22314 0.28744 0.33875 0.20243 0.38277 83 3PZ 0.04852 0.11960 0.30950 0.00307 0.27667 84 4XX -0.01881 0.00263 -0.01160 0.00116 0.00592 85 4YY -0.02712 -0.00651 -0.06331 0.03046 -0.03616 86 4ZZ 0.01770 -0.04954 0.01746 0.02751 -0.00954 87 4XY -0.02239 0.01698 -0.01285 0.03649 0.00511 88 4XZ -0.00389 -0.04148 -0.06427 0.05494 -0.02316 89 4YZ -0.02556 0.05420 -0.00323 0.01191 -0.00086 90 13 C 1S 0.00481 -0.01252 0.02716 -0.03736 -0.01197 91 2S -0.18655 -0.15719 -0.16749 -0.03460 -0.24761 92 2PX -0.04469 0.05287 0.05381 0.05366 0.06351 93 2PY 0.22346 -0.16778 0.22554 -0.16626 0.10189 94 2PZ -0.00836 -0.04514 0.48849 -0.40643 -0.06446 95 3S 0.35916 0.25077 -0.61053 0.16794 0.53987 96 3PX 0.04512 0.20843 0.09075 -0.10669 0.13077 97 3PY -0.34938 0.32654 0.04434 0.27276 -0.28312 98 3PZ -0.05545 0.16320 -0.59898 0.81251 0.05903 99 4XX -0.01613 0.00879 -0.01284 0.02002 -0.00904 100 4YY 0.00673 -0.07332 -0.00614 -0.02378 -0.02785 101 4ZZ -0.01599 0.02103 0.01239 -0.05032 -0.01340 102 4XY 0.02724 -0.02779 0.02303 -0.03139 -0.01166 103 4XZ -0.01777 -0.00259 0.00764 -0.06333 -0.02129 104 4YZ -0.00126 0.02225 -0.02066 0.00660 0.02840 105 14 H 1S 0.08501 -0.26197 0.02821 -0.15755 -0.07783 106 2S -0.00685 -0.00290 -0.08360 -0.09752 0.03540 107 15 H 1S 0.11795 -0.31696 -0.24578 0.17987 -0.07898 108 2S -0.05459 0.04214 0.30895 0.09085 -0.02981 109 16 H 1S -0.06198 0.00871 0.18295 -0.28920 -0.09362 110 2S 0.04976 -0.15238 0.26639 -0.18693 -0.06259 51 52 53 54 55 V V V V V Eigenvalues -- 0.67246 0.67542 0.73026 0.74528 0.82101 1 1 C 1S -0.00632 0.03883 0.00756 -0.00744 -0.00847 2 2S -0.20659 -0.06141 0.00189 0.23014 0.06280 3 2PX 0.16484 -0.14110 0.31924 0.41773 -0.05515 4 2PY 0.07671 -0.33879 -0.06600 0.21052 -0.07313 5 2PZ -0.24212 -0.02279 0.01280 -0.18297 0.16464 6 3S 0.48557 0.00321 -0.32217 -0.70020 -0.06743 7 3PX 0.02154 0.16319 -0.24836 -0.50727 -0.01281 8 3PY -0.32735 0.56377 0.21829 -0.17334 0.14130 9 3PZ 0.35909 0.30537 -0.16264 0.42501 -0.18198 10 4XX 0.02741 -0.05722 0.01017 0.01371 0.00559 11 4YY -0.00248 0.06866 -0.00335 -0.02410 0.00156 12 4ZZ -0.06072 0.01530 0.00720 0.03679 0.00016 13 4XY 0.04350 -0.00370 0.02329 0.00650 0.04496 14 4XZ -0.03920 0.01206 -0.01852 -0.00163 0.02845 15 4YZ 0.05166 0.00678 -0.06320 0.00268 0.03909 16 2 H 1S -0.40582 0.12735 0.07031 -0.05532 -0.12211 17 2S -0.03169 -0.02931 0.08828 0.01132 0.22930 18 3 H 1S -0.02718 0.22054 -0.18896 0.00826 0.07641 19 2S -0.08909 0.24934 0.18189 0.21428 -0.20852 20 4 C 1S -0.00631 -0.03883 0.00756 0.00744 -0.00847 21 2S -0.20661 0.06135 0.00186 -0.23013 0.06280 22 2PX 0.16476 0.14113 0.31917 -0.41779 -0.05516 23 2PY -0.07662 -0.33881 0.06602 0.21052 0.07311 24 2PZ -0.24211 0.02272 0.01285 0.18297 0.16459 25 3S 0.48556 -0.00304 -0.32207 0.70025 -0.06745 26 3PX 0.02165 -0.16316 -0.24828 0.50731 -0.01278 27 3PY 0.32721 0.56388 -0.21827 -0.17333 -0.14127 28 3PZ 0.35914 -0.30525 -0.16277 -0.42498 -0.18181 29 4XX 0.02739 0.05722 0.01017 -0.01371 0.00559 30 4YY -0.00246 -0.06866 -0.00335 0.02410 0.00156 31 4ZZ -0.06072 -0.01532 0.00720 -0.03679 0.00016 32 4XY -0.04350 -0.00372 -0.02329 0.00650 -0.04496 33 4XZ -0.03920 -0.01207 -0.01852 0.00164 0.02845 34 4YZ -0.05166 0.00677 0.06320 0.00267 -0.03910 35 5 H 1S -0.02712 -0.22054 -0.18897 -0.00821 0.07641 36 2S -0.08903 -0.24937 0.18183 -0.21431 -0.20845 37 6 H 1S -0.40579 -0.12748 0.07031 0.05533 -0.12211 38 2S -0.03170 0.02929 0.08828 -0.01134 0.22921 39 7 C 1S 0.00560 0.03227 -0.01309 -0.00234 -0.00769 40 2S -0.23410 0.02329 0.08035 0.12953 0.07350 41 2PX -0.11988 0.10091 -0.54364 -0.44944 0.06422 42 2PY -0.15497 -0.13818 -0.01022 0.03765 0.57600 43 2PZ 0.28201 0.05975 0.02096 0.20226 0.40127 44 3S 0.23815 0.09483 -0.50047 -0.27378 -0.12048 45 3PX -0.04392 0.10139 0.93408 0.49148 -0.20994 46 3PY 0.03261 0.50917 -0.07830 -0.21921 -1.51384 47 3PZ -0.23930 -0.30496 0.17529 -0.57114 -1.05688 48 4XX 0.03894 -0.03574 -0.00784 0.01210 -0.01998 49 4YY -0.01185 0.06237 0.01374 -0.00300 0.03642 50 4ZZ -0.03701 0.00955 -0.02141 0.00596 -0.02053 51 4XY 0.00135 -0.01632 0.02991 0.00432 -0.03189 52 4XZ -0.01997 0.05872 -0.04051 -0.01069 -0.05170 53 4YZ -0.00987 -0.01038 0.01092 0.01651 -0.00851 54 8 H 1S -0.16361 0.17420 -0.12038 -0.00332 -0.22475 55 2S 0.06905 -0.02196 -0.07164 0.28486 1.11569 56 9 H 1S -0.09369 0.25854 -0.03544 -0.08420 0.21762 57 2S -0.05100 0.07955 -0.02284 -0.08212 -1.12793 58 10 C 1S -0.02071 -0.01713 0.03014 0.00857 -0.00405 59 2S -0.34187 0.22941 -0.13640 -0.09504 0.00547 60 2PX -0.11257 0.51404 0.08859 0.20005 -0.10346 61 2PY -0.15434 0.05521 0.23306 0.13951 -0.13846 62 2PZ 0.08582 -0.11110 -0.31131 -0.30706 -0.22604 63 3S 0.29290 -0.96648 0.73304 0.36497 -0.47736 64 3PX 0.08363 -1.05472 -0.05350 -0.66644 0.38305 65 3PY 0.18293 -0.56608 -0.50321 0.13116 0.77796 66 3PZ -0.13634 0.10150 0.54236 0.55494 0.71690 67 4XX -0.02969 0.02104 0.01503 0.00160 0.01228 68 4YY -0.05513 -0.01986 0.01446 -0.01353 -0.05637 69 4ZZ 0.00659 -0.00661 -0.01080 0.00738 0.04781 70 4XY 0.02078 0.00417 -0.00189 -0.00970 -0.00842 71 4XZ -0.05218 -0.01878 0.05348 0.01789 0.02619 72 4YZ -0.01050 0.01542 -0.03741 -0.01686 0.00960 73 11 H 1S -0.16260 -0.05431 0.15869 -0.02822 0.12831 74 2S -0.03644 -0.18906 -0.03684 -0.00993 0.54136 75 12 C 1S -0.02072 0.01712 0.03014 -0.00857 -0.00405 76 2S -0.34179 -0.22951 -0.13639 0.09509 0.00548 77 2PX -0.11240 -0.51408 0.08851 -0.20005 -0.10346 78 2PY 0.15433 0.05529 -0.23305 0.13956 0.13847 79 2PZ 0.08579 0.11115 -0.31125 0.30711 -0.22603 80 3S 0.29259 0.96656 0.73303 -0.36515 -0.47739 81 3PX 0.08329 1.05473 -0.05328 0.66644 0.38303 82 3PY -0.18274 -0.56621 0.50323 0.13103 -0.77800 83 3PZ -0.13630 -0.10158 0.54227 -0.55504 0.71688 84 4XX -0.02969 -0.02105 0.01503 -0.00160 0.01228 85 4YY -0.05513 0.01984 0.01446 0.01353 -0.05637 86 4ZZ 0.00658 0.00661 -0.01080 -0.00738 0.04781 87 4XY -0.02078 0.00417 0.00189 -0.00970 0.00842 88 4XZ -0.05219 0.01876 0.05348 -0.01790 0.02619 89 4YZ 0.01049 0.01542 0.03741 -0.01687 -0.00960 90 13 C 1S 0.00561 -0.03226 -0.01309 0.00235 -0.00768 91 2S -0.23409 -0.02337 0.08032 -0.12955 0.07350 92 2PX -0.11983 -0.10092 -0.54356 0.44956 0.06420 93 2PY 0.15503 -0.13813 0.01024 0.03762 -0.57601 94 2PZ 0.28202 -0.05966 0.02091 -0.20226 0.40126 95 3S 0.23817 -0.09475 -0.50043 0.27389 -0.12049 96 3PX -0.04389 -0.10142 0.93400 -0.49168 -0.20990 97 3PY -0.03279 0.50916 0.07825 -0.21920 1.51386 98 3PZ -0.23937 0.30490 0.17543 0.57109 -1.05688 99 4XX 0.03893 0.03575 -0.00785 -0.01209 -0.01997 100 4YY -0.01183 -0.06238 0.01373 0.00300 0.03642 101 4ZZ -0.03701 -0.00956 -0.02141 -0.00596 -0.02053 102 4XY -0.00135 -0.01633 -0.02991 0.00433 0.03190 103 4XZ -0.01995 -0.05873 -0.04051 0.01070 -0.05170 104 4YZ 0.00988 -0.01038 -0.01091 0.01651 0.00851 105 14 H 1S -0.09361 -0.25857 -0.03544 0.08421 0.21762 106 2S -0.05097 -0.07956 -0.02283 0.08212 -1.12794 107 15 H 1S -0.16262 0.05425 0.15870 0.02819 0.12831 108 2S -0.03650 0.18905 -0.03683 0.00994 0.54137 109 16 H 1S -0.16356 -0.17424 -0.12039 0.00335 -0.22476 110 2S 0.06903 0.02198 -0.07170 -0.28484 1.11570 56 57 58 59 60 V V V V V Eigenvalues -- 0.85457 0.86438 0.86460 0.86721 0.88481 1 1 C 1S -0.00814 -0.00444 0.00289 -0.00825 0.00775 2 2S 0.14316 -0.03610 -0.08095 0.10278 0.07567 3 2PX 0.07299 -0.19442 -0.27916 -0.00115 0.13213 4 2PY 0.44628 -0.01996 -0.10188 0.28066 0.00237 5 2PZ -0.15016 -0.58729 -0.64590 -0.40395 0.23018 6 3S -0.97953 0.06984 0.35273 -0.76076 -0.43116 7 3PX -0.35986 0.30662 0.81950 0.05228 -0.37370 8 3PY -1.28649 0.01395 0.29032 -0.92629 -0.14956 9 3PZ 0.36615 0.98130 2.02175 1.16184 -0.69707 10 4XX 0.01209 0.01254 -0.00801 0.00499 -0.01616 11 4YY -0.07376 -0.00463 0.01377 -0.04581 -0.00398 12 4ZZ 0.03769 -0.01325 -0.00793 0.02298 0.02702 13 4XY -0.00825 -0.04073 -0.00464 -0.00657 -0.00340 14 4XZ 0.04204 0.01163 -0.00933 0.00210 0.00011 15 4YZ -0.00237 -0.15441 -0.01138 -0.00461 0.00808 16 2 H 1S 0.20160 0.35131 0.14759 0.09490 -0.03795 17 2S -0.39397 -1.02281 -1.17077 -0.71953 0.48386 18 3 H 1S 0.03032 -0.41314 -0.14772 -0.07645 0.15596 19 2S -0.10867 1.03492 1.20758 0.47210 -0.43043 20 4 C 1S 0.00814 -0.00443 -0.00290 0.00825 -0.00775 21 2S -0.14316 -0.03640 0.08080 -0.10278 -0.07566 22 2PX -0.07300 -0.19552 0.27839 0.00114 -0.13212 23 2PY 0.44628 0.02028 -0.10180 0.28067 0.00236 24 2PZ 0.15010 -0.58990 0.64360 0.40389 -0.23014 25 3S 0.97954 0.07107 -0.35246 0.76075 0.43114 26 3PX 0.35987 0.30984 -0.81829 -0.05227 0.37368 27 3PY -1.28649 -0.01486 0.29024 -0.92631 -0.14956 28 3PZ -0.36604 0.98946 -2.01789 -1.16173 0.69700 29 4XX -0.01209 0.01251 0.00806 -0.00499 0.01616 30 4YY 0.07376 -0.00459 -0.01379 0.04581 0.00398 31 4ZZ -0.03769 -0.01327 0.00788 -0.02299 -0.02702 32 4XY -0.00825 0.04075 -0.00448 -0.00656 -0.00340 33 4XZ -0.04204 0.01160 0.00937 -0.00210 -0.00011 34 4YZ -0.00236 0.15445 -0.01078 -0.00460 0.00807 35 5 H 1S -0.03036 -0.41373 0.14611 0.07640 -0.15594 36 2S 0.10876 1.03973 -1.20351 -0.47199 0.43036 37 6 H 1S -0.20157 0.35192 -0.14621 -0.09487 0.03792 38 2S 0.39387 -1.02755 1.16674 0.71943 -0.48378 39 7 C 1S 0.02187 -0.00090 -0.01631 0.01665 -0.00911 40 2S -0.04631 -0.02474 0.13768 -0.11419 0.29053 41 2PX 0.28759 0.08036 -0.07545 0.09679 -0.11089 42 2PY -0.21476 0.11107 -0.09603 -0.09777 -0.57578 43 2PZ 0.06444 0.10532 -0.17765 -0.05612 -0.35281 44 3S 0.34401 0.13847 -0.82499 1.02346 -0.33012 45 3PX -0.98441 -0.14705 0.33968 -0.54586 0.21724 46 3PY 0.21354 -0.37499 0.00952 0.74460 1.50875 47 3PZ -0.60278 -0.18792 0.47098 0.14700 0.91291 48 4XX 0.01855 0.01969 0.02697 0.00545 0.02487 49 4YY -0.04797 0.00069 -0.03150 0.05578 -0.06664 50 4ZZ 0.04927 -0.02497 -0.00287 -0.04229 0.07739 51 4XY -0.02786 -0.01115 0.03894 -0.03353 0.00760 52 4XZ 0.03553 -0.00312 0.00651 0.01513 0.02051 53 4YZ -0.00178 -0.01281 0.02541 -0.02137 -0.00340 54 8 H 1S 0.17130 -0.15908 0.01694 -0.01237 0.23257 55 2S 0.23349 0.24075 -0.34304 -0.19218 -1.01991 56 9 H 1S -0.00372 0.01958 -0.13872 0.05864 -0.41046 57 2S 0.25155 -0.28339 0.27427 0.12805 1.42757 58 10 C 1S -0.01889 -0.00992 -0.01855 0.01673 -0.00591 59 2S 0.10138 0.19910 0.22389 -0.02323 0.08347 60 2PX 0.07780 -0.02865 -0.26499 0.28404 0.00544 61 2PY -0.56154 -0.12663 0.14419 0.25665 0.23018 62 2PZ -0.07534 -0.09166 -0.27546 0.53203 0.12910 63 3S 0.65773 -0.47758 -0.28590 -1.11899 -0.68494 64 3PX -0.08196 0.15049 0.98270 -1.10545 -0.29485 65 3PY 2.48433 0.34154 -0.42439 -1.09938 -1.00386 66 3PZ 0.24044 0.19799 0.88376 -1.95541 -0.73444 67 4XX -0.02748 -0.01310 0.01384 -0.01825 0.01510 68 4YY 0.08311 0.00308 -0.00110 -0.04950 -0.01165 69 4ZZ -0.03598 0.03017 0.01938 0.02498 -0.01583 70 4XY 0.00388 -0.00924 -0.02615 0.02494 -0.03458 71 4XZ -0.05650 -0.00483 -0.00370 0.02546 -0.02207 72 4YZ 0.00904 -0.01288 -0.02393 0.02576 -0.02601 73 11 H 1S -0.12762 -0.09368 -0.19943 0.35815 -0.04080 74 2S 0.90417 0.37547 0.77120 -1.60059 -0.42244 75 12 C 1S 0.01889 -0.00999 0.01851 -0.01673 0.00591 76 2S -0.10136 0.19998 -0.22310 0.02326 -0.08349 77 2PX -0.07784 -0.02965 0.26487 -0.28404 -0.00543 78 2PY -0.56152 0.12611 0.14467 0.25669 0.23016 79 2PZ 0.07532 -0.09270 0.27508 -0.53205 -0.12909 80 3S -0.65782 -0.47870 0.28403 1.11891 0.68500 81 3PX 0.08209 0.15423 -0.98209 1.10544 0.29478 82 3PY 2.48427 -0.34007 -0.42570 -1.09950 -1.00383 83 3PZ -0.24041 0.20133 -0.88293 1.95546 0.73440 84 4XX 0.02748 -0.01305 -0.01389 0.01825 -0.01510 85 4YY -0.08311 0.00308 0.00111 0.04950 0.01166 86 4ZZ 0.03598 0.03025 -0.01926 -0.02497 0.01583 87 4XY 0.00387 0.00934 -0.02611 0.02495 -0.03458 88 4XZ 0.05650 -0.00484 0.00368 -0.02546 0.02207 89 4YZ 0.00904 0.01297 -0.02388 0.02576 -0.02601 90 13 C 1S -0.02187 -0.00096 0.01631 -0.01665 0.00911 91 2S 0.04630 -0.02424 -0.13777 0.11418 -0.29053 92 2PX -0.28758 0.08010 0.07576 -0.09677 0.11085 93 2PY -0.21477 -0.11071 -0.09650 -0.09780 -0.57576 94 2PZ -0.06442 0.10464 0.17807 0.05614 0.35279 95 3S -0.34396 0.13539 0.82550 -1.02344 0.33010 96 3PX 0.98439 -0.14586 -0.34024 0.54587 -0.21715 97 3PY 0.21356 0.37496 0.01109 0.74468 1.50872 98 3PZ 0.60273 -0.18617 -0.47174 -0.14705 -0.91287 99 4XX -0.01855 0.01980 -0.02690 -0.00545 -0.02487 100 4YY 0.04797 0.00058 0.03150 -0.05577 0.06664 101 4ZZ -0.04927 -0.02499 0.00277 0.04228 -0.07739 102 4XY -0.02785 0.01100 0.03899 -0.03354 0.00760 103 4XZ -0.03553 -0.00309 -0.00652 -0.01514 -0.02051 104 4YZ -0.00178 0.01271 0.02546 -0.02137 -0.00339 105 14 H 1S 0.00373 0.01907 0.13881 -0.05862 0.41045 106 2S -0.25161 -0.28237 -0.27545 -0.12813 -1.42753 107 15 H 1S 0.12761 -0.09444 0.19905 -0.35817 0.04082 108 2S -0.90412 0.37844 -0.76968 1.60067 0.42238 109 16 H 1S -0.17132 -0.15902 -0.01757 0.01235 -0.23256 110 2S -0.23343 0.23947 0.34402 0.19224 1.01987 61 62 63 64 65 V V V V V Eigenvalues -- 0.89386 0.93857 0.95406 0.96127 0.98968 1 1 C 1S 0.01217 -0.01921 -0.00472 0.02038 -0.00803 2 2S -0.04728 0.24692 0.32800 -0.75115 0.36486 3 2PX -0.00010 0.09889 0.01645 -0.16939 0.18194 4 2PY 0.05509 -0.47321 -0.07725 0.28737 -0.00300 5 2PZ 0.07916 -0.17103 -0.14387 -0.05579 -0.02059 6 3S 0.04481 -0.06951 -0.65847 1.44543 -1.21246 7 3PX 0.03666 -0.14520 -0.00104 0.30721 -0.44885 8 3PY -0.02391 1.18061 0.13180 -0.38963 -0.19790 9 3PZ -0.11284 0.23963 0.26611 0.10741 -0.05114 10 4XX -0.00528 0.06762 0.02823 -0.05458 0.03377 11 4YY -0.00507 0.06891 0.04701 -0.07965 0.01172 12 4ZZ 0.01419 -0.08216 -0.03760 0.03749 -0.00693 13 4XY -0.01879 0.00720 0.02639 -0.02873 0.00051 14 4XZ 0.00700 -0.04085 -0.01277 0.04529 -0.01996 15 4YZ 0.02749 -0.01566 -0.00497 0.00643 -0.00517 16 2 H 1S 0.05376 -0.27388 -0.17633 0.42349 -0.17250 17 2S -0.00392 0.65019 0.22230 -0.97676 0.53250 18 3 H 1S 0.17391 -0.50312 -0.18367 0.38931 -0.16621 19 2S -0.21096 0.98704 0.52163 -0.68188 0.33424 20 4 C 1S 0.01217 0.01921 -0.00472 0.02038 0.00803 21 2S -0.04727 -0.24695 0.32798 -0.75113 -0.36492 22 2PX -0.00011 -0.09891 0.01644 -0.16939 -0.18193 23 2PY -0.05509 -0.47321 0.07723 -0.28736 -0.00301 24 2PZ 0.07914 0.17105 -0.14387 -0.05579 0.02060 25 3S 0.04478 0.06957 -0.65847 1.44535 1.21255 26 3PX 0.03667 0.14523 -0.00102 0.30720 0.44884 27 3PY 0.02393 1.18062 -0.13172 0.38964 -0.19788 28 3PZ -0.11279 -0.23966 0.26610 0.10740 0.05113 29 4XX -0.00528 -0.06762 0.02822 -0.05458 -0.03377 30 4YY -0.00507 -0.06891 0.04701 -0.07965 -0.01173 31 4ZZ 0.01419 0.08216 -0.03760 0.03749 0.00693 32 4XY 0.01879 0.00720 -0.02638 0.02873 0.00051 33 4XZ 0.00700 0.04085 -0.01277 0.04529 0.01996 34 4YZ -0.02749 -0.01566 0.00497 -0.00643 -0.00517 35 5 H 1S 0.17390 0.50314 -0.18365 0.38929 0.16622 36 2S -0.21093 -0.98708 0.52158 -0.68185 -0.33428 37 6 H 1S 0.05376 0.27389 -0.17631 0.42348 0.17252 38 2S -0.00395 -0.65021 0.22224 -0.97674 -0.53253 39 7 C 1S 0.01372 -0.01199 0.01798 0.00516 0.02250 40 2S 0.01706 -0.12075 -0.64754 -0.21716 -0.55628 41 2PX -0.12888 0.08860 -0.09872 -0.19138 -0.09509 42 2PY -0.07205 -0.18097 0.25355 0.16339 0.13134 43 2PZ -0.11165 0.07856 -0.29119 -0.01122 -0.41614 44 3S -0.59761 1.20536 1.17907 -0.03779 1.05371 45 3PX 0.45798 -0.54093 0.20085 0.43899 0.34877 46 3PY -0.23646 0.49050 -0.39167 -0.37509 -0.08359 47 3PZ 0.34892 -0.51840 0.49388 0.19879 1.23258 48 4XX -0.01758 0.03373 -0.10477 -0.02882 -0.08749 49 4YY -0.00837 -0.06143 0.02391 0.01698 0.02122 50 4ZZ 0.02014 0.01859 -0.01129 -0.02527 -0.00025 51 4XY 0.02257 -0.00732 0.02468 0.01288 0.03680 52 4XZ 0.01813 -0.00394 0.01314 -0.01667 0.03167 53 4YZ 0.04191 -0.04570 0.07077 0.01779 0.07015 54 8 H 1S 0.10941 -0.08323 0.42231 0.03715 0.50129 55 2S -0.29895 0.14180 -0.80106 -0.07086 -1.72987 56 9 H 1S 0.05388 -0.18059 0.46100 0.15092 0.39689 57 2S -0.05647 0.37607 -0.90905 -0.40773 -0.60299 58 10 C 1S -0.01801 -0.00397 -0.00555 -0.00737 -0.00581 59 2S 0.32060 -0.30083 -0.26799 -0.47183 -0.03619 60 2PX -0.36555 0.20377 -0.05115 -0.01399 -0.10005 61 2PY -0.23515 -0.28898 0.07353 0.11722 0.05388 62 2PZ -0.46444 0.12830 -0.00851 0.07742 -0.03464 63 3S -0.38401 1.11074 0.57758 1.24042 -0.05103 64 3PX 0.81137 -1.04003 0.13746 0.10493 0.42295 65 3PY 0.22537 1.74191 -0.17775 -0.38517 -0.75650 66 3PZ 0.99178 -0.84068 0.02978 -0.01754 0.00581 67 4XX 0.01853 -0.03324 0.00504 -0.00422 0.01814 68 4YY 0.03972 0.03050 -0.02370 -0.04624 -0.00639 69 4ZZ -0.00463 -0.04434 -0.01165 -0.01043 -0.01987 70 4XY -0.08005 0.00418 -0.00440 0.00218 -0.01664 71 4XZ -0.05894 -0.03891 -0.00855 -0.00549 -0.02112 72 4YZ -0.08917 -0.00150 0.01559 -0.00756 -0.00989 73 11 H 1S -0.50516 -0.01164 0.01396 0.03123 -0.13905 74 2S 1.45498 -0.30653 -0.09859 -0.35666 0.10702 75 12 C 1S -0.01801 0.00397 -0.00555 -0.00737 0.00581 76 2S 0.32060 0.30085 -0.26798 -0.47182 0.03620 77 2PX -0.36554 -0.20378 -0.05116 -0.01401 0.10006 78 2PY 0.23517 -0.28896 -0.07354 -0.11722 0.05387 79 2PZ -0.46444 -0.12829 -0.00851 0.07741 0.03464 80 3S -0.38401 -1.11079 0.57755 1.24040 0.05101 81 3PX 0.81136 1.04011 0.13749 0.10499 -0.42299 82 3PY -0.22541 1.74184 0.17780 0.38521 -0.75648 83 3PZ 0.99178 0.84068 0.02979 -0.01750 -0.00582 84 4XX 0.01853 0.03324 0.00504 -0.00422 -0.01814 85 4YY 0.03971 -0.03050 -0.02370 -0.04624 0.00640 86 4ZZ -0.00463 0.04434 -0.01165 -0.01043 0.01987 87 4XY 0.08005 0.00418 0.00440 -0.00218 -0.01664 88 4XZ -0.05894 0.03891 -0.00855 -0.00549 0.02112 89 4YZ 0.08917 -0.00150 -0.01559 0.00756 -0.00989 90 13 C 1S 0.01372 0.01199 0.01798 0.00516 -0.02250 91 2S 0.01705 0.12076 -0.64753 -0.21717 0.55628 92 2PX -0.12888 -0.08860 -0.09873 -0.19138 0.09510 93 2PY 0.07205 -0.18095 -0.25355 -0.16338 0.13132 94 2PZ -0.11165 -0.07855 -0.29120 -0.01123 0.41614 95 3S -0.59759 -1.20535 1.17904 -0.03780 -1.05371 96 3PX 0.45799 0.54094 0.20088 0.43903 -0.34878 97 3PY 0.23645 0.49045 0.39168 0.37507 -0.08357 98 3PZ 0.34892 0.51840 0.49389 0.19884 -1.23258 99 4XX -0.01759 -0.03373 -0.10477 -0.02882 0.08749 100 4YY -0.00836 0.06143 0.02391 0.01698 -0.02123 101 4ZZ 0.02014 -0.01859 -0.01129 -0.02527 0.00025 102 4XY -0.02257 -0.00731 -0.02467 -0.01288 0.03680 103 4XZ 0.01813 0.00394 0.01313 -0.01667 -0.03167 104 4YZ -0.04191 -0.04569 -0.07077 -0.01779 0.07015 105 14 H 1S 0.05389 0.18057 0.46100 0.15093 -0.39688 106 2S -0.05649 -0.37603 -0.90906 -0.40773 0.60299 107 15 H 1S -0.50515 0.01164 0.01396 0.03122 0.13904 108 2S 1.45498 0.30654 -0.09860 -0.35664 -0.10702 109 16 H 1S 0.10941 0.08322 0.42231 0.03716 -0.50129 110 2S -0.29896 -0.14179 -0.80105 -0.07091 1.72987 66 67 68 69 70 V V V V V Eigenvalues -- 1.00751 1.05971 1.07044 1.11173 1.16085 1 1 C 1S -0.00991 0.00603 -0.00646 -0.00647 0.01320 2 2S 0.46461 0.57126 -0.22379 0.83184 0.54623 3 2PX 0.18362 -0.22037 0.14728 -0.12865 -0.04934 4 2PY -0.00630 -0.03997 0.08708 0.01368 -0.01829 5 2PZ 0.02629 -0.03297 0.13633 0.04849 0.08086 6 3S -1.67923 -0.81104 0.47531 -2.12584 -1.74229 7 3PX -0.28905 0.29608 -0.20844 -0.04657 -0.35068 8 3PY -0.59104 0.06975 -0.27633 -0.36688 -0.43308 9 3PZ 0.59531 0.10917 -0.31726 -0.07767 -1.28953 10 4XX 0.01130 -0.02484 -0.02254 0.00296 0.05667 11 4YY 0.00201 0.06639 -0.00434 0.01302 0.00434 12 4ZZ 0.03108 0.01503 -0.00860 0.04970 -0.00367 13 4XY 0.00829 -0.06338 -0.03057 0.00198 -0.04154 14 4XZ -0.07264 -0.01563 -0.09484 0.03795 0.10570 15 4YZ 0.04319 0.00791 -0.03188 -0.00153 -0.07283 16 2 H 1S -0.47923 0.01790 -0.07561 -0.00417 0.44469 17 2S 0.43840 -0.00633 0.13104 0.41159 0.36333 18 3 H 1S 0.10352 -0.00529 -0.06188 -0.06408 -0.37487 19 2S 0.37356 0.33763 -0.27992 0.34685 -0.04325 20 4 C 1S 0.00991 0.00604 -0.00646 0.00647 -0.01320 21 2S -0.46464 0.57120 -0.22365 -0.83191 -0.54622 22 2PX -0.18362 -0.22037 0.14728 0.12868 0.04934 23 2PY -0.00630 0.03997 -0.08709 0.01367 -0.01830 24 2PZ -0.02628 -0.03297 0.13633 -0.04849 -0.08086 25 3S 1.67929 -0.81092 0.47483 2.12596 1.74226 26 3PX 0.28903 0.29608 -0.20849 0.04653 0.35068 27 3PY -0.59103 -0.06974 0.27648 -0.36684 -0.43306 28 3PZ -0.59532 0.10915 -0.31723 0.07764 1.28952 29 4XX -0.01131 -0.02483 -0.02254 -0.00295 -0.05668 30 4YY -0.00201 0.06639 -0.00434 -0.01303 -0.00434 31 4ZZ -0.03108 0.01503 -0.00859 -0.04970 0.00368 32 4XY 0.00829 0.06339 0.03057 0.00198 -0.04154 33 4XZ 0.07263 -0.01563 -0.09484 -0.03796 -0.10571 34 4YZ 0.04319 -0.00791 0.03188 -0.00153 -0.07282 35 5 H 1S -0.10352 -0.00528 -0.06189 0.06407 0.37488 36 2S -0.37358 0.33759 -0.27985 -0.34690 0.04324 37 6 H 1S 0.47923 0.01791 -0.07563 0.00415 -0.44468 38 2S -0.43842 -0.00637 0.13112 -0.41159 -0.36332 39 7 C 1S 0.00815 -0.00156 0.01666 -0.01424 0.00888 40 2S 0.30896 0.74044 0.00729 0.34150 0.43932 41 2PX 0.22276 -0.04982 0.12093 0.14005 0.03308 42 2PY -0.19843 -0.02899 0.09141 0.40088 -0.14748 43 2PZ 0.05069 -0.06723 0.07525 0.01680 -0.05840 44 3S -1.32327 -2.66241 0.04787 0.94127 -3.31222 45 3PX -0.33540 0.92313 -0.09819 -0.52549 1.09300 46 3PY 0.76965 0.11168 0.76039 -1.01081 -0.27787 47 3PZ 0.08042 0.82377 0.34280 -0.67100 0.78976 48 4XX 0.04371 -0.00029 0.06858 -0.05832 -0.07572 49 4YY 0.09327 0.09453 0.09758 -0.01912 0.05358 50 4ZZ -0.08345 -0.02402 -0.15431 0.09354 0.02939 51 4XY -0.00495 -0.01123 0.02790 -0.03275 -0.06348 52 4XZ 0.00310 -0.01910 0.03991 0.08266 -0.07974 53 4YZ 0.01216 0.04656 -0.02236 -0.03244 0.04104 54 8 H 1S -0.24768 -0.20258 -0.30500 0.12093 0.00624 55 2S 0.45498 0.09012 0.01910 0.36740 0.12976 56 9 H 1S 0.21870 0.12029 0.51341 -0.28561 0.10937 57 2S 0.40637 0.42883 -0.03527 -0.57115 0.25905 58 10 C 1S 0.01447 -0.02551 -0.00004 0.01545 -0.00422 59 2S 0.60967 -0.86378 0.39282 0.52712 -0.36685 60 2PX -0.13554 -0.14631 0.13419 0.06386 -0.08161 61 2PY 0.03949 0.17965 0.18564 0.10853 0.10298 62 2PZ -0.12698 -0.00432 0.14817 0.09020 -0.23825 63 3S -2.79108 2.99839 -0.02894 -1.09822 1.41619 64 3PX 0.83019 0.54437 -0.48097 -0.90085 1.77554 65 3PY -1.40668 -1.18666 -0.84784 0.53224 -1.45138 66 3PZ 0.63253 0.20913 -0.63472 -0.78009 2.28674 67 4XX -0.00233 -0.04359 -0.00213 0.06913 -0.02044 68 4YY -0.00199 -0.08649 0.08058 0.00226 -0.02167 69 4ZZ 0.08125 0.02439 -0.04616 -0.02362 0.02139 70 4XY 0.02651 -0.04963 0.08641 -0.02727 0.01798 71 4XZ 0.02792 -0.03671 0.00626 0.05629 0.04704 72 4YZ 0.02570 -0.06046 -0.12175 -0.00684 0.03520 73 11 H 1S 0.13842 -0.18062 -0.33511 -0.12163 0.36447 74 2S 0.46941 -0.42070 -0.31887 -0.13743 0.41568 75 12 C 1S -0.01447 -0.02551 -0.00003 -0.01545 0.00422 76 2S -0.60967 -0.86375 0.39290 -0.52705 0.36685 77 2PX 0.13555 -0.14632 0.13417 -0.06384 0.08161 78 2PY 0.03947 -0.17965 -0.18566 0.10853 0.10296 79 2PZ 0.12699 -0.00434 0.14816 -0.09019 0.23826 80 3S 2.79119 2.99821 -0.02928 1.09807 -1.41617 81 3PX -0.83026 0.54449 -0.48087 0.90082 -1.77563 82 3PY -1.40654 1.18675 0.84801 0.53219 -1.45123 83 3PZ -0.63257 0.20922 -0.63465 0.78004 -2.28680 84 4XX 0.00234 -0.04359 -0.00213 -0.06913 0.02043 85 4YY 0.00199 -0.08650 0.08059 -0.00225 0.02167 86 4ZZ -0.08125 0.02440 -0.04615 0.02361 -0.02139 87 4XY 0.02651 0.04962 -0.08641 -0.02727 0.01797 88 4XZ -0.02792 -0.03670 0.00627 -0.05628 -0.04704 89 4YZ 0.02571 0.06046 0.12175 -0.00683 0.03521 90 13 C 1S -0.00815 -0.00156 0.01666 0.01424 -0.00888 91 2S -0.30892 0.74044 0.00732 -0.34154 -0.43934 92 2PX -0.22276 -0.04982 0.12095 -0.14003 -0.03309 93 2PY -0.19844 0.02902 -0.09142 0.40088 -0.14747 94 2PZ -0.05068 -0.06722 0.07524 -0.01679 0.05840 95 3S 1.32314 -2.66252 0.04782 -0.94116 3.31226 96 3PX 0.33547 0.92314 -0.09827 0.52539 -1.09301 97 3PY 0.76960 -0.11182 -0.76039 -1.01089 -0.27788 98 3PZ -0.08037 0.82379 0.34280 0.67098 -0.78976 99 4XX -0.04371 -0.00029 0.06857 0.05832 0.07572 100 4YY -0.09326 0.09453 0.09759 0.01913 -0.05357 101 4ZZ 0.08344 -0.02403 -0.15432 -0.09355 -0.02940 102 4XY -0.00496 0.01124 -0.02789 -0.03275 -0.06348 103 4XZ -0.00309 -0.01911 0.03991 -0.08266 0.07975 104 4YZ 0.01216 -0.04656 0.02235 -0.03244 0.04103 105 14 H 1S -0.21865 0.12031 0.51342 0.28565 -0.10935 106 2S -0.40636 0.42889 -0.03529 0.57113 -0.25904 107 15 H 1S -0.13845 -0.18059 -0.33509 0.12162 -0.36448 108 2S -0.46944 -0.42067 -0.31883 0.13743 -0.41571 109 16 H 1S 0.24765 -0.20260 -0.30500 -0.12094 -0.00625 110 2S -0.45496 0.09014 0.01912 -0.36741 -0.12976 71 72 73 74 75 V V V V V Eigenvalues -- 1.23220 1.28852 1.38670 1.39796 1.49552 1 1 C 1S -0.00352 0.06208 -0.02464 0.00896 0.00618 2 2S -0.36194 0.86477 -0.49792 0.14860 -0.03408 3 2PX 0.07113 -0.17399 0.18874 -0.00828 0.11615 4 2PY -0.11675 -0.00506 0.08739 0.02900 -0.00103 5 2PZ 0.02293 0.11564 0.07811 -0.01178 0.04620 6 3S 1.50098 -1.94288 1.34837 -0.26215 -0.05869 7 3PX -0.07241 0.38501 -0.87097 0.09875 -0.08428 8 3PY 1.04313 0.50045 0.01119 -0.01159 0.04545 9 3PZ -0.29324 -0.27149 -1.29822 -0.02588 -0.10864 10 4XX 0.03527 0.00623 0.06532 -0.00069 -0.02658 11 4YY 0.00432 0.04508 0.00472 0.03275 -0.03249 12 4ZZ -0.05457 0.08403 -0.11525 -0.03544 0.09698 13 4XY 0.03603 0.16914 -0.02091 -0.13992 -0.18298 14 4XZ 0.01500 -0.01855 0.01763 -0.08999 -0.17979 15 4YZ -0.01605 -0.07143 -0.08146 0.03885 -0.02675 16 2 H 1S 0.03329 0.25145 0.19783 0.03442 -0.03344 17 2S 0.20402 0.44839 0.29742 0.03012 0.13733 18 3 H 1S -0.08701 0.27067 -0.40812 0.02409 0.04053 19 2S -0.01723 0.23940 -0.52926 0.04757 -0.09209 20 4 C 1S 0.00352 0.06208 0.02464 0.00897 0.00618 21 2S 0.36199 0.86476 0.49784 0.14880 -0.03407 22 2PX -0.07114 -0.17398 -0.18874 -0.00835 0.11615 23 2PY -0.11675 0.00507 0.08740 -0.02896 0.00103 24 2PZ -0.02292 0.11564 -0.07811 -0.01181 0.04621 25 3S -1.50106 -1.94282 -1.34823 -0.26273 -0.05877 26 3PX 0.07245 0.38500 0.87094 0.09912 -0.08427 27 3PY 1.04313 -0.50052 0.01120 0.01161 -0.04544 28 3PZ 0.29321 -0.27155 1.29824 -0.02532 -0.10866 29 4XX -0.03527 0.00623 -0.06533 -0.00072 -0.02657 30 4YY -0.00432 0.04509 -0.00474 0.03274 -0.03249 31 4ZZ 0.05458 0.08403 0.11526 -0.03539 0.09698 32 4XY 0.03603 -0.16914 -0.02099 0.13992 0.18298 33 4XZ -0.01500 -0.01855 -0.01759 -0.09001 -0.17979 34 4YZ -0.01605 0.07144 -0.08144 -0.03888 0.02675 35 5 H 1S 0.08702 0.27066 0.40811 0.02426 0.04054 36 2S 0.01723 0.23938 0.52925 0.04780 -0.09209 37 6 H 1S -0.03328 0.25147 -0.19784 0.03433 -0.03344 38 2S -0.20399 0.44839 -0.29746 0.02999 0.13734 39 7 C 1S -0.01247 -0.06572 0.03069 -0.01869 -0.00527 40 2S -0.70223 -0.99450 0.32011 -0.19695 -0.19605 41 2PX -0.02254 -0.10842 -0.08738 -0.07000 0.02382 42 2PY -0.03048 -0.08097 -0.03428 -0.00498 0.03238 43 2PZ 0.04396 0.08081 -0.05983 0.10466 0.04868 44 3S 1.75514 2.96361 0.08306 0.62772 0.54838 45 3PX -0.17618 0.28672 -0.22991 0.08045 -0.00953 46 3PY -0.47045 0.69307 1.00154 0.31633 0.19806 47 3PZ -0.64554 -0.24719 0.37153 0.13591 0.04920 48 4XX 0.01473 -0.00076 -0.01381 -0.25464 0.05241 49 4YY -0.09977 -0.02672 0.14235 0.07057 -0.06336 50 4ZZ 0.02064 -0.10363 -0.05682 0.14536 0.00566 51 4XY -0.03517 -0.05701 0.15434 0.12765 -0.09013 52 4XZ -0.02178 -0.03772 0.06015 0.00233 0.04372 53 4YZ -0.00758 0.02159 -0.22120 -0.21874 0.14733 54 8 H 1S 0.24786 -0.34829 -0.13795 -0.24531 -0.12740 55 2S -0.25762 -0.31181 0.03783 -0.09535 -0.13635 56 9 H 1S -0.28312 -0.17466 0.19792 0.03211 0.07214 57 2S -0.42568 -0.15039 0.39237 -0.02032 -0.04669 58 10 C 1S 0.03636 0.01107 0.03766 0.00122 0.00195 59 2S 0.90671 0.12996 0.78146 0.06524 0.04375 60 2PX 0.05167 -0.04235 0.04479 -0.02058 0.13552 61 2PY 0.01522 0.04214 0.01518 0.05943 0.03205 62 2PZ -0.09676 0.07420 0.07153 0.03803 -0.01051 63 3S -2.97821 -0.94000 -3.62763 -0.04239 -0.11516 64 3PX 0.18205 -0.55787 -0.98093 -0.16767 -0.19979 65 3PY 0.32602 -0.02591 -1.84553 -0.26367 -0.10013 66 3PZ 1.06384 -0.63310 -1.21205 -0.29890 -0.20549 67 4XX 0.01000 -0.05110 0.17536 0.27443 -0.33528 68 4YY 0.02259 0.04857 0.00018 0.00932 0.05136 69 4ZZ 0.06841 0.04690 -0.14718 -0.27666 0.27035 70 4XY 0.03923 0.06889 0.03963 -0.17810 -0.34668 71 4XZ 0.07622 0.04102 0.06976 0.01921 -0.07810 72 4YZ 0.04205 0.02711 -0.03700 0.25003 0.21113 73 11 H 1S 0.53070 -0.14679 -0.25800 -0.12315 -0.01430 74 2S 0.74365 -0.29081 -0.38460 -0.16426 -0.16626 75 12 C 1S -0.03636 0.01107 -0.03766 0.00120 0.00195 76 2S -0.90672 0.12994 -0.78152 0.06494 0.04376 77 2PX -0.05167 -0.04235 -0.04478 -0.02060 0.13552 78 2PY 0.01521 -0.04214 0.01520 -0.05942 -0.03206 79 2PZ 0.09677 0.07419 -0.07154 0.03801 -0.01050 80 3S 2.97823 -0.93988 3.62775 -0.04102 -0.11524 81 3PX -0.18205 -0.55777 0.98095 -0.16733 -0.19984 82 3PY 0.32607 0.02588 -1.84567 0.26291 0.10013 83 3PZ -1.06387 -0.63292 1.21218 -0.29850 -0.20554 84 4XX -0.01000 -0.05111 -0.17546 0.27437 -0.33526 85 4YY -0.02259 0.04857 -0.00019 0.00931 0.05134 86 4ZZ -0.06840 0.04691 0.14729 -0.27660 0.27035 87 4XY 0.03923 -0.06888 0.03958 0.17810 0.34670 88 4XZ -0.07622 0.04102 -0.06977 0.01917 -0.07811 89 4YZ 0.04206 -0.02712 -0.03691 -0.25004 -0.21112 90 13 C 1S 0.01247 -0.06573 -0.03069 -0.01870 -0.00527 91 2S 0.70220 -0.99452 -0.31998 -0.19709 -0.19607 92 2PX 0.02253 -0.10842 0.08742 -0.06997 0.02382 93 2PY -0.03048 0.08098 -0.03428 0.00497 -0.03238 94 2PZ -0.04396 0.08081 0.05978 0.10468 0.04868 95 3S -1.75507 2.96355 -0.08348 0.62782 0.54850 96 3PX 0.17618 0.28674 0.22992 0.08050 -0.00955 97 3PY -0.47050 -0.69302 1.00167 -0.31597 -0.19810 98 3PZ 0.64555 -0.24722 -0.37155 0.13573 0.04918 99 4XX -0.01473 -0.00075 0.01392 -0.25464 0.05242 100 4YY 0.09977 -0.02673 -0.14238 0.07052 -0.06337 101 4ZZ -0.02065 -0.10363 0.05676 0.14538 0.00566 102 4XY -0.03516 0.05701 0.15438 -0.12757 0.09013 103 4XZ 0.02177 -0.03772 -0.06016 0.00232 0.04371 104 4YZ -0.00758 -0.02159 -0.22128 0.21864 -0.14733 105 14 H 1S 0.28312 -0.17468 -0.19792 0.03203 0.07214 106 2S 0.42568 -0.15040 -0.39233 -0.02048 -0.04669 107 15 H 1S -0.53071 -0.14675 0.25805 -0.12306 -0.01430 108 2S -0.74367 -0.29075 0.38466 -0.16412 -0.16628 109 16 H 1S -0.24788 -0.34828 0.13806 -0.24527 -0.12741 110 2S 0.25761 -0.31180 -0.03777 -0.09536 -0.13635 76 77 78 79 80 V V V V V Eigenvalues -- 1.52971 1.60928 1.61228 1.73961 1.76501 1 1 C 1S 0.01768 0.00786 0.00574 0.00405 -0.06200 2 2S 0.30114 0.12747 0.01394 0.13297 -0.56588 3 2PX 0.06224 -0.05614 -0.00690 -0.04765 0.00574 4 2PY -0.04519 0.01388 0.02438 -0.01072 0.08419 5 2PZ -0.03532 -0.10826 -0.02029 0.03976 -0.04043 6 3S -0.72331 -0.49451 -0.06386 -0.21749 2.51940 7 3PX 0.12911 0.40753 -0.01674 0.09779 -0.27288 8 3PY 0.28731 -0.18867 -0.02341 0.08025 0.41803 9 3PZ -0.04270 0.91928 -0.06161 0.02025 0.73299 10 4XX 0.17785 -0.06000 0.34352 -0.01850 0.02017 11 4YY -0.01102 0.00964 -0.00469 0.04326 0.03805 12 4ZZ -0.13991 0.05704 -0.32265 -0.04986 -0.11748 13 4XY -0.48209 -0.00713 0.12743 -0.06540 0.02716 14 4XZ 0.02406 -0.06076 0.42791 -0.05427 0.08161 15 4YZ 0.21885 0.05986 0.15196 -0.05079 0.05199 16 2 H 1S 0.07275 -0.12133 0.07058 0.01471 -0.27837 17 2S 0.13847 -0.35007 -0.01925 0.00087 -0.38231 18 3 H 1S 0.03935 0.16587 -0.01734 0.08652 -0.08669 19 2S 0.16549 0.32968 0.03752 0.04649 0.04826 20 4 C 1S 0.01768 -0.00786 0.00573 0.00406 0.06200 21 2S 0.30114 -0.12749 0.01374 0.13303 0.56587 22 2PX 0.06224 0.05615 -0.00683 -0.04765 -0.00574 23 2PY 0.04520 0.01391 -0.02436 0.01072 0.08419 24 2PZ -0.03533 0.10829 -0.02016 0.03977 0.04042 25 3S -0.72327 0.49458 -0.06310 -0.21779 -2.51939 26 3PX 0.12915 -0.40752 -0.01726 0.09781 0.27288 27 3PY -0.28737 -0.18870 0.02316 -0.08019 0.41802 28 3PZ -0.04265 -0.91921 -0.06270 0.02015 -0.73301 29 4XX 0.17786 0.05960 0.34360 -0.01850 -0.02017 30 4YY -0.01104 -0.00963 -0.00470 0.04326 -0.03805 31 4ZZ -0.13990 -0.05666 -0.32272 -0.04985 0.11748 32 4XY 0.48208 -0.00698 -0.12744 0.06540 0.02714 33 4XZ 0.02405 0.06025 0.42798 -0.05427 -0.08158 34 4YZ -0.21886 0.06004 -0.15191 0.05080 0.05198 35 5 H 1S 0.03936 -0.16584 -0.01755 0.08653 0.08668 36 2S 0.16551 -0.32973 0.03711 0.04647 -0.04826 37 6 H 1S 0.07274 0.12125 0.07071 0.01474 0.27837 38 2S 0.13845 0.35009 -0.01885 0.00091 0.38230 39 7 C 1S -0.02919 -0.00650 0.00171 -0.01178 0.05772 40 2S -0.42408 -0.13437 0.00168 -0.00773 0.88490 41 2PX -0.06086 -0.03566 0.00679 -0.02692 0.18988 42 2PY 0.04975 -0.08882 -0.04344 0.12754 0.16224 43 2PZ 0.02174 0.11728 -0.01320 0.02877 0.09666 44 3S 1.23658 -0.67195 -0.16421 0.19932 -4.13251 45 3PX 0.16397 0.25846 0.19088 -0.02634 0.03497 46 3PY -0.18879 -0.28436 0.38154 -0.65743 -2.18526 47 3PZ -0.28953 -0.07636 0.36451 -0.32372 -0.08110 48 4XX 0.01777 -0.35605 0.02442 0.16868 0.09795 49 4YY -0.03958 0.05811 0.02488 0.03550 -0.11283 50 4ZZ -0.03641 0.29602 -0.07097 -0.19453 0.01146 51 4XY -0.11455 0.12025 0.01350 0.42389 0.35341 52 4XZ -0.01361 -0.11029 0.07464 0.38361 0.25780 53 4YZ 0.02140 -0.21599 -0.05793 0.04938 -0.00896 54 8 H 1S -0.04160 0.00671 -0.12766 -0.04546 0.38296 55 2S -0.01948 0.00194 -0.13823 0.25808 0.66878 56 9 H 1S -0.13744 -0.04419 0.10810 -0.13259 0.06530 57 2S -0.31992 -0.04761 0.16871 -0.33232 -0.42338 58 10 C 1S 0.00405 -0.00573 -0.00640 -0.00300 -0.04197 59 2S 0.03564 -0.27380 0.00809 -0.30486 -0.53699 60 2PX -0.02795 -0.14421 0.09610 -0.05214 -0.00970 61 2PY 0.00635 -0.07331 0.07274 -0.20770 0.12600 62 2PZ -0.00981 -0.00240 0.00460 -0.05384 -0.07655 63 3S -0.42261 1.00430 0.44512 -0.09418 4.63416 64 3PX -0.15106 0.91108 -0.13420 0.20888 2.06766 65 3PY 0.19857 0.29884 -0.44835 0.70918 1.61141 66 3PZ -0.00622 1.15249 -0.16802 0.29617 2.48263 67 4XX -0.00219 0.32584 -0.14499 -0.13265 -0.03421 68 4YY 0.00430 -0.02790 0.05580 0.21098 0.06658 69 4ZZ -0.01352 -0.27359 0.02448 -0.11434 0.00275 70 4XY 0.16459 0.00091 -0.20150 0.08981 -0.04024 71 4XZ 0.07874 -0.01113 0.01408 0.03876 -0.09552 72 4YZ -0.12731 0.14410 0.05836 0.06852 -0.06208 73 11 H 1S 0.02582 0.23135 -0.06503 0.11433 0.45636 74 2S 0.01397 0.44041 -0.22991 0.23269 0.89955 75 12 C 1S 0.00405 0.00574 -0.00639 -0.00299 0.04197 76 2S 0.03561 0.27380 0.00841 -0.30481 0.53701 77 2PX -0.02795 0.14409 0.09627 -0.05213 0.00970 78 2PY -0.00635 -0.07323 -0.07283 0.20772 0.12598 79 2PZ -0.00981 0.00239 0.00460 -0.05383 0.07655 80 3S -0.42239 -1.00485 0.44400 -0.09462 -4.63414 81 3PX -0.15100 -0.91091 -0.13521 0.20865 -2.06761 82 3PY -0.19871 0.29834 0.44871 -0.70905 1.61158 83 3PZ -0.00611 -1.15229 -0.16933 0.29593 -2.48265 84 4XX -0.00221 -0.32567 -0.14536 -0.13265 0.03421 85 4YY 0.00431 0.02783 0.05582 0.21099 -0.06659 86 4ZZ -0.01351 0.27356 0.02480 -0.11434 -0.00274 87 4XY -0.16458 0.00069 0.20151 -0.08980 -0.04024 88 4XZ 0.07874 0.01112 0.01410 0.03877 0.09554 89 4YZ 0.12730 0.14417 -0.05819 -0.06852 -0.06208 90 13 C 1S -0.02919 0.00650 0.00172 -0.01179 -0.05772 91 2S -0.42409 0.13436 0.00187 -0.00782 -0.88492 92 2PX -0.06085 0.03565 0.00683 -0.02694 -0.18987 93 2PY -0.04976 -0.08887 0.04333 -0.12752 0.16226 94 2PZ 0.02175 -0.11727 -0.01334 0.02876 -0.09666 95 3S 1.23657 0.67217 -0.16355 0.19973 4.13255 96 3PX 0.16399 -0.25870 0.19056 -0.02631 -0.03506 97 3PY 0.18890 -0.28389 -0.38184 0.65723 -2.18530 98 3PZ -0.28958 0.07591 0.36461 -0.32371 0.08110 99 4XX 0.01777 0.35603 0.02484 0.16864 -0.09795 100 4YY -0.03960 -0.05815 0.02481 0.03555 0.11281 101 4ZZ -0.03640 -0.29594 -0.07132 -0.19453 -0.01144 102 4XY 0.11456 0.12025 -0.01337 -0.42387 0.35348 103 4XZ -0.01361 0.11019 0.07478 0.38358 -0.25782 104 4YZ -0.02142 -0.21607 0.05768 -0.04940 -0.00894 105 14 H 1S -0.13746 0.04406 0.10815 -0.13260 -0.06531 106 2S -0.31996 0.04740 0.16876 -0.33228 0.42339 107 15 H 1S 0.02585 -0.23127 -0.06530 0.11429 -0.45638 108 2S 0.01402 -0.44013 -0.23041 0.23261 -0.89957 109 16 H 1S -0.04159 -0.00655 -0.12764 -0.04550 -0.38296 110 2S -0.01946 -0.00178 -0.13822 0.25802 -0.66880 81 82 83 84 85 V V V V V Eigenvalues -- 1.82972 1.92169 1.93227 1.96108 1.97577 1 1 C 1S -0.02513 0.06527 0.00702 0.03703 -0.00638 2 2S -0.29022 0.84927 0.03386 0.52184 0.05929 3 2PX 0.04203 -0.11958 -0.02240 -0.05545 -0.01504 4 2PY -0.06003 -0.07663 0.03072 -0.04600 -0.12678 5 2PZ -0.01253 0.03384 -0.00807 0.09013 0.02173 6 3S 0.68641 -3.15885 -0.10208 -1.86010 -0.12838 7 3PX -0.01981 0.76874 -0.01959 0.03714 0.18900 8 3PY -0.16819 -0.62667 0.02466 -0.35215 0.11146 9 3PZ 0.01167 0.18182 0.04771 -1.08097 -0.07200 10 4XX -0.32895 0.21555 0.10004 -0.28575 -0.43901 11 4YY 0.08532 -0.03873 -0.02715 -0.02572 0.23304 12 4ZZ 0.19790 -0.16469 -0.06207 0.30905 0.10258 13 4XY -0.03979 -0.05388 0.06804 -0.12964 -0.10252 14 4XZ 0.24079 0.32024 -0.23319 -0.42085 0.25322 15 4YZ 0.00554 0.15301 -0.02309 -0.19368 0.00429 16 2 H 1S -0.21983 0.11470 0.11557 0.30834 -0.14293 17 2S -0.14836 0.02699 0.01163 0.45896 0.05494 18 3 H 1S -0.19871 0.31178 0.09258 -0.05766 -0.10039 19 2S -0.16261 0.28643 0.00806 -0.25359 0.00989 20 4 C 1S -0.02514 -0.06527 0.00700 -0.03703 -0.00637 21 2S -0.29026 -0.84928 0.03360 -0.52184 0.05938 22 2PX 0.04203 0.11958 -0.02237 0.05545 -0.01505 23 2PY 0.06003 -0.07662 -0.03074 -0.04599 0.12679 24 2PZ -0.01253 -0.03383 -0.00808 -0.09013 0.02174 25 3S 0.68657 3.15890 -0.10114 1.86011 -0.12873 26 3PX -0.01983 -0.76874 -0.01982 -0.03714 0.18906 27 3PY 0.16817 -0.62665 -0.02485 -0.35213 -0.11141 28 3PZ 0.01169 -0.18183 0.04767 1.08098 -0.07207 29 4XX -0.32895 -0.21564 0.09998 0.28572 -0.43900 30 4YY 0.08532 0.03876 -0.02714 0.02573 0.23303 31 4ZZ 0.19790 0.16474 -0.06202 -0.30904 0.10258 32 4XY 0.03980 -0.05385 -0.06806 -0.12963 0.10255 33 4XZ 0.24080 -0.32014 -0.23328 0.42085 0.25322 34 4YZ -0.00555 0.15302 0.02314 -0.19370 -0.00430 35 5 H 1S -0.19872 -0.31183 0.09249 0.05764 -0.10037 36 2S -0.16261 -0.28644 0.00798 0.25359 0.00989 37 6 H 1S -0.21984 -0.11476 0.11553 -0.30835 -0.14290 38 2S -0.14838 -0.02699 0.01162 -0.45896 0.05498 39 7 C 1S -0.01054 -0.05469 0.00084 -0.02370 -0.01221 40 2S -0.05528 -0.83583 -0.20452 -0.40071 -0.46182 41 2PX 0.04895 -0.10972 0.17400 -0.03923 0.00869 42 2PY -0.06857 -0.13021 -0.14442 -0.01859 -0.03745 43 2PZ 0.03116 0.01198 0.12954 0.05555 0.10672 44 3S 0.05644 2.36955 -0.11010 1.04495 1.02679 45 3PX -0.03979 0.23187 -0.17043 0.15345 -0.00809 46 3PY -0.06775 0.56184 -0.24902 0.04956 0.35160 47 3PZ 0.16015 -0.35155 -0.32120 -0.34474 -0.19490 48 4XX -0.21064 0.08989 -0.04365 0.14757 0.13420 49 4YY 0.18332 0.21324 0.06746 0.02598 -0.17110 50 4ZZ -0.04747 -0.26991 -0.13452 -0.13741 0.04979 51 4XY -0.21324 0.26900 -0.05771 0.31059 0.01108 52 4XZ 0.17381 0.13958 0.25437 0.10642 0.05158 53 4YZ 0.16480 -0.05609 -0.24041 0.02686 -0.07183 54 8 H 1S -0.07486 -0.16799 0.20244 -0.09139 -0.13231 55 2S -0.09297 -0.19651 0.10476 0.10382 -0.11130 56 9 H 1S -0.16973 -0.26291 -0.09403 -0.09575 0.12117 57 2S -0.05278 -0.03039 -0.13071 -0.12466 -0.04214 58 10 C 1S -0.01779 -0.00333 -0.01164 0.00148 0.01719 59 2S -0.15359 -0.11573 -0.15311 0.03750 0.04308 60 2PX -0.04812 -0.03722 -0.06652 0.02335 0.02592 61 2PY -0.02096 -0.03015 0.10224 0.00495 0.04750 62 2PZ -0.06132 -0.01193 -0.04144 0.01331 0.07629 63 3S 0.45912 -0.25578 0.11811 -0.03317 -0.66485 64 3PX 0.01491 -0.37861 0.28443 -0.07587 -0.08771 65 3PY -0.17634 0.67589 -0.00268 0.67877 0.15567 66 3PZ -0.09195 -0.31756 0.35232 0.16980 -0.03982 67 4XX -0.04903 0.02308 0.04922 -0.00460 0.08285 68 4YY 0.06641 0.05645 -0.20334 0.07767 0.03439 69 4ZZ -0.08442 -0.04197 0.11550 -0.01111 -0.11655 70 4XY 0.02597 0.09078 -0.24237 0.04107 -0.21840 71 4XZ 0.39901 0.00396 0.25612 -0.09004 -0.25565 72 4YZ 0.11502 0.02411 -0.30245 -0.02058 -0.28280 73 11 H 1S -0.28981 -0.02405 0.15588 0.13931 0.41439 74 2S -0.09908 0.02154 0.11225 0.19014 -0.04034 75 12 C 1S -0.01779 0.00333 -0.01164 -0.00148 0.01719 76 2S -0.15361 0.11579 -0.15307 -0.03750 0.04306 77 2PX -0.04812 0.03725 -0.06651 -0.02335 0.02591 78 2PY 0.02095 -0.03013 -0.10225 0.00496 -0.04749 79 2PZ -0.06132 0.01195 -0.04143 -0.01331 0.07628 80 3S 0.45932 0.25567 0.11817 0.03315 -0.66485 81 3PX 0.01501 0.37854 0.28454 0.07590 -0.08777 82 3PY 0.17627 0.67587 0.00289 0.67876 -0.15582 83 3PZ -0.09183 0.31744 0.35241 -0.16980 -0.03985 84 4XX -0.04903 -0.02308 0.04923 0.00460 0.08286 85 4YY 0.06642 -0.05640 -0.20338 -0.07766 0.03438 86 4ZZ -0.08442 0.04193 0.11551 0.01109 -0.11655 87 4XY -0.02596 0.09073 0.24238 0.04108 0.21839 88 4XZ 0.39900 -0.00405 0.25612 0.09002 -0.25563 89 4YZ -0.11504 0.02404 0.30245 -0.02058 0.28280 90 13 C 1S -0.01053 0.05469 0.00086 0.02370 -0.01221 91 2S -0.05524 0.83586 -0.20427 0.40070 -0.46194 92 2PX 0.04896 0.10966 0.17404 0.03923 0.00868 93 2PY 0.06856 -0.13025 0.14437 -0.01859 0.03747 94 2PZ 0.03117 -0.01201 0.12954 -0.05554 0.10673 95 3S 0.05626 -2.36946 -0.11083 -1.04494 1.02715 96 3PX -0.03979 -0.23180 -0.17049 -0.15345 -0.00809 97 3PY 0.06784 0.56172 0.24919 0.04953 -0.35165 98 3PZ 0.16016 0.35164 -0.32108 0.34475 -0.19497 99 4XX -0.21063 -0.08983 -0.04367 -0.14753 0.13420 100 4YY 0.18330 -0.21329 0.06737 -0.02602 -0.17105 101 4ZZ -0.04747 0.26994 -0.13442 0.13741 0.04976 102 4XY 0.21324 0.26896 0.05779 0.31060 -0.01113 103 4XZ 0.17382 -0.13966 0.25433 -0.10641 0.05162 104 4YZ -0.16481 -0.05614 0.24039 0.02687 0.07181 105 14 H 1S -0.16973 0.26296 -0.09393 0.09577 0.12111 106 2S -0.05280 0.03044 -0.13069 0.12467 -0.04215 107 15 H 1S -0.28978 0.02404 0.15589 -0.13929 0.41439 108 2S -0.09904 -0.02158 0.11224 -0.19015 -0.04032 109 16 H 1S -0.07485 0.16793 0.20249 0.09138 -0.13235 110 2S -0.09295 0.19647 0.10482 -0.10383 -0.11132 86 87 88 89 90 V V V V V Eigenvalues -- 1.99286 2.03561 2.05345 2.09033 2.13053 1 1 C 1S -0.00433 -0.00086 0.03088 -0.00603 -0.03281 2 2S 0.02382 0.03701 0.50159 -0.40699 -0.16507 3 2PX 0.03170 -0.05423 -0.06671 0.00410 -0.04214 4 2PY -0.04095 -0.01397 -0.02519 -0.27911 0.00475 5 2PZ 0.08325 -0.16414 0.01030 -0.00119 -0.04071 6 3S -0.03478 -0.05027 -1.82476 0.12710 1.07772 7 3PX 0.07814 -0.05551 0.26309 -0.07827 0.13862 8 3PY 0.04252 0.00889 -0.42842 0.49933 0.23906 9 3PZ -0.01335 -0.30742 0.03269 0.00267 0.43615 10 4XX -0.12505 -0.22660 0.08298 -0.16572 -0.26561 11 4YY 0.04565 0.00829 -0.02992 0.57898 0.02033 12 4ZZ 0.05578 0.21359 -0.08042 -0.54414 0.19764 13 4XY -0.16301 0.15436 -0.05039 0.05319 0.07242 14 4XZ 0.20679 -0.12812 0.02352 -0.17975 0.05279 15 4YZ -0.15280 0.59881 0.05586 0.00353 0.03695 16 2 H 1S -0.23734 0.42424 0.10865 0.25053 -0.20026 17 2S 0.08555 -0.00614 0.07922 -0.03477 -0.18974 18 3 H 1S 0.06879 -0.52706 0.14103 0.21728 -0.11475 19 2S -0.05311 0.03820 0.18323 -0.04221 0.06832 20 4 C 1S -0.00433 -0.00086 -0.03088 -0.00603 0.03281 21 2S 0.02382 0.03701 -0.50159 -0.40701 0.16508 22 2PX 0.03170 -0.05422 0.06671 0.00411 0.04214 23 2PY 0.04095 0.01397 -0.02520 0.27910 0.00474 24 2PZ 0.08325 -0.16414 -0.01029 -0.00119 0.04071 25 3S -0.03479 -0.05028 1.82479 0.12714 -1.07772 26 3PX 0.07815 -0.05553 -0.26311 -0.07830 -0.13861 27 3PY -0.04252 -0.00891 -0.42840 -0.49935 0.23909 28 3PZ -0.01335 -0.30744 -0.03266 0.00266 -0.43615 29 4XX -0.12503 -0.22659 -0.08294 -0.16572 0.26563 30 4YY 0.04565 0.00828 0.02990 0.57899 -0.02036 31 4ZZ 0.05577 0.21360 0.08041 -0.54414 -0.19762 32 4XY 0.16302 -0.15435 -0.05039 -0.05318 0.07242 33 4XZ 0.20680 -0.12813 -0.02354 -0.17976 -0.05277 34 4YZ 0.15279 -0.59880 0.05588 -0.00354 0.03696 35 5 H 1S 0.06879 -0.52705 -0.14101 0.21727 0.11475 36 2S -0.05311 0.03819 -0.18323 -0.04222 -0.06832 37 6 H 1S -0.23734 0.42425 -0.10865 0.25053 0.20023 38 2S 0.08555 -0.00613 -0.07923 -0.03477 0.18974 39 7 C 1S -0.00229 0.00213 0.00709 0.00247 0.01767 40 2S -0.12706 -0.01981 -0.00098 0.08312 0.20578 41 2PX -0.07103 -0.04174 -0.07194 -0.01366 0.07525 42 2PY -0.06107 -0.00963 0.09850 0.02810 -0.02825 43 2PZ -0.07410 -0.03345 -0.04818 -0.03082 -0.02394 44 3S 0.42084 0.05348 0.18055 -0.14236 -1.26043 45 3PX 0.03443 0.10251 0.22193 0.06828 -0.07684 46 3PY 0.07727 0.08420 0.57735 -0.14860 -0.98526 47 3PZ -0.19452 -0.01106 0.00399 -0.00339 -0.25910 48 4XX 0.10580 0.09742 0.38000 -0.00885 0.08245 49 4YY 0.21416 0.04355 -0.42124 -0.01745 0.22020 50 4ZZ -0.28827 -0.12438 0.06362 0.02366 -0.34681 51 4XY 0.21509 0.10190 0.05370 -0.04861 -0.08650 52 4XZ -0.09924 -0.04808 -0.35610 -0.07930 -0.12359 53 4YZ -0.21551 -0.10550 -0.32336 -0.00354 -0.29391 54 8 H 1S 0.26549 0.08129 0.10232 0.05733 0.60632 55 2S -0.07170 -0.00183 -0.05118 0.01027 0.09292 56 9 H 1S -0.16019 0.00154 0.43886 -0.03216 -0.21759 57 2S 0.00476 0.02737 0.06634 -0.00538 -0.22000 58 10 C 1S 0.00810 0.00169 0.02075 -0.00204 -0.00991 59 2S 0.30132 0.10610 0.24064 0.04854 -0.48374 60 2PX 0.01015 0.02402 0.02234 0.01184 -0.06762 61 2PY 0.14308 0.01709 0.06689 -0.00640 -0.17579 62 2PZ -0.03733 -0.02612 0.03728 -0.02638 -0.12841 63 3S -0.40741 -0.07473 -1.63470 0.08725 1.93212 64 3PX -0.19584 -0.10802 -0.25962 -0.04203 0.84446 65 3PY -0.15959 -0.07729 -1.07107 -0.03319 0.65794 66 3PZ -0.10680 -0.02189 -0.35616 0.03489 0.75030 67 4XX 0.05199 -0.06838 0.02177 -0.08695 0.10212 68 4YY -0.33605 -0.02567 -0.04215 -0.00248 -0.21056 69 4ZZ 0.38842 0.09337 0.00073 0.08009 0.11858 70 4XY 0.04999 0.01184 0.01960 0.05922 0.29801 71 4XZ 0.00590 0.01046 -0.22599 0.06741 0.20671 72 4YZ 0.14675 0.06422 -0.16305 0.07210 -0.18553 73 11 H 1S -0.21061 -0.07757 0.12874 -0.10934 -0.07716 74 2S 0.02960 0.00073 -0.26777 0.02332 0.32821 75 12 C 1S 0.00810 0.00168 -0.02075 -0.00204 0.00991 76 2S 0.30131 0.10609 -0.24066 0.04856 0.48373 77 2PX 0.01014 0.02401 -0.02234 0.01184 0.06761 78 2PY -0.14307 -0.01709 0.06690 0.00640 -0.17579 79 2PZ -0.03733 -0.02612 -0.03729 -0.02638 0.12841 80 3S -0.40735 -0.07468 1.63477 0.08720 -1.93210 81 3PX -0.19583 -0.10803 0.25959 -0.04206 -0.84442 82 3PY 0.15955 0.07723 -1.07107 0.03321 0.65799 83 3PZ -0.10680 -0.02187 0.35617 0.03487 -0.75029 84 4XX 0.05198 -0.06838 -0.02177 -0.08696 -0.10210 85 4YY -0.33604 -0.02566 0.04216 -0.00247 0.21055 86 4ZZ 0.38842 0.09337 -0.00074 0.08009 -0.11859 87 4XY -0.05001 -0.01184 0.01960 -0.05920 0.29803 88 4XZ 0.00590 0.01046 0.22600 0.06740 -0.20672 89 4YZ -0.14677 -0.06422 -0.16306 -0.07211 -0.18552 90 13 C 1S -0.00229 0.00213 -0.00709 0.00247 -0.01767 91 2S -0.12708 -0.01982 0.00101 0.08313 -0.20578 92 2PX -0.07103 -0.04174 0.07195 -0.01366 -0.07525 93 2PY 0.06108 0.00964 0.09850 -0.02810 -0.02825 94 2PZ -0.07410 -0.03345 0.04818 -0.03081 0.02394 95 3S 0.42090 0.05353 -0.18067 -0.14235 1.26042 96 3PX 0.03442 0.10251 -0.22192 0.06828 0.07679 97 3PY -0.07727 -0.08418 0.57738 0.14857 -0.98527 98 3PZ -0.19452 -0.01108 -0.00396 -0.00337 0.25909 99 4XX 0.10577 0.09739 -0.38000 -0.00886 -0.08246 100 4YY 0.21420 0.04358 0.42124 -0.01747 -0.22020 101 4ZZ -0.28828 -0.12439 -0.06362 0.02368 0.34681 102 4XY -0.21508 -0.10191 0.05375 0.04861 -0.08651 103 4XZ -0.09922 -0.04805 0.35609 -0.07930 0.12357 104 4YZ 0.21551 0.10549 -0.32338 0.00352 -0.29391 105 14 H 1S -0.16021 0.00152 -0.43886 -0.03216 0.21760 106 2S 0.00475 0.02736 -0.06633 -0.00537 0.22000 107 15 H 1S -0.21062 -0.07758 -0.12875 -0.10933 0.07716 108 2S 0.02960 0.00075 0.26777 0.02331 -0.32821 109 16 H 1S 0.26549 0.08127 -0.10232 0.05731 -0.60632 110 2S -0.07170 -0.00183 0.05119 0.01027 -0.09292 91 92 93 94 95 V V V V V Eigenvalues -- 2.19524 2.19777 2.25200 2.27781 2.27832 1 1 C 1S 0.02602 -0.00150 0.00072 0.01188 -0.00423 2 2S 0.16007 -0.11994 -0.05689 0.10968 0.03283 3 2PX -0.02442 0.02212 -0.00810 0.03304 -0.03129 4 2PY 0.03251 -0.02610 0.05773 -0.06001 -0.00454 5 2PZ -0.00604 -0.00979 -0.00195 0.01695 -0.00794 6 3S -0.83646 0.09643 0.33583 -0.63042 0.01977 7 3PX -0.11738 -0.09965 -0.24177 0.25001 -0.00447 8 3PY -0.20006 0.06286 0.23469 -0.20033 -0.00189 9 3PZ 0.18191 -0.09576 0.12318 -0.35297 0.08200 10 4XX 0.25592 0.04847 0.28555 -0.19776 0.02405 11 4YY 0.00784 0.04212 0.03336 -0.04595 -0.01205 12 4ZZ -0.23245 -0.08749 -0.29338 0.24566 -0.03502 13 4XY -0.25666 0.04692 -0.01259 0.20060 0.00892 14 4XZ -0.32835 -0.04011 -0.26618 0.19473 -0.03843 15 4YZ 0.11110 0.09594 0.01865 -0.10655 -0.02551 16 2 H 1S 0.20503 0.11863 0.17129 -0.06313 0.00342 17 2S 0.00073 0.00739 -0.03265 0.13250 -0.02422 18 3 H 1S 0.22061 -0.04535 0.16368 -0.11180 0.03802 19 2S 0.04421 -0.04338 0.02478 -0.06981 0.04626 20 4 C 1S -0.02602 -0.00150 -0.00072 -0.01189 -0.00419 21 2S -0.16008 -0.11994 0.05690 -0.10960 0.03315 22 2PX 0.02442 0.02212 0.00810 -0.03312 -0.03121 23 2PY 0.03251 0.02609 0.05773 -0.06000 0.00470 24 2PZ 0.00604 -0.00979 0.00195 -0.01697 -0.00789 25 3S 0.83647 0.09642 -0.33584 0.63047 0.01800 26 3PX 0.11737 -0.09968 0.24177 -0.25003 -0.00379 27 3PY -0.20006 -0.06285 0.23468 -0.20032 0.00246 28 3PZ -0.18192 -0.09575 -0.12320 0.35318 0.08107 29 4XX -0.25592 0.04849 -0.28555 0.19783 0.02352 30 4YY -0.00783 0.04212 -0.03336 0.04591 -0.01218 31 4ZZ 0.23245 -0.08750 0.29339 -0.24576 -0.03437 32 4XY -0.25665 -0.04690 -0.01258 0.20058 -0.00942 33 4XZ 0.32836 -0.04013 0.26619 -0.19484 -0.03791 34 4YZ 0.11107 -0.09595 0.01865 -0.10648 0.02579 35 5 H 1S -0.22062 -0.04534 -0.16369 0.11190 0.03774 36 2S -0.04421 -0.04338 -0.02478 0.06993 0.04608 37 6 H 1S -0.20502 0.11864 -0.17129 0.06314 0.00326 38 2S -0.00073 0.00739 0.03266 -0.13257 -0.02387 39 7 C 1S -0.01630 -0.02608 0.02767 -0.02036 0.01555 40 2S -0.21574 -0.10850 0.49385 -0.33169 0.10759 41 2PX 0.06036 -0.01787 -0.00262 -0.05065 -0.01247 42 2PY -0.06710 -0.00395 0.11765 -0.05354 -0.01836 43 2PZ 0.06633 0.00497 -0.08420 -0.01599 -0.00079 44 3S 0.00043 0.88011 -0.93671 1.26919 -0.54479 45 3PX -0.15468 -0.19037 0.13760 0.02650 -0.12775 46 3PY 0.03662 -0.02361 -0.89933 0.86620 -0.09381 47 3PZ -0.30081 0.03782 -0.06054 -0.26541 0.12150 48 4XX 0.02722 -0.15600 -0.23375 -0.04503 0.62290 49 4YY -0.09212 0.27258 0.29481 -0.00312 -0.23809 50 4ZZ -0.01093 -0.13578 -0.04933 0.06051 -0.39338 51 4XY -0.19948 -0.01916 0.20036 0.07515 -0.19557 52 4XZ 0.29796 0.25531 -0.28704 0.06860 -0.06696 53 4YZ -0.30072 0.45197 -0.04283 -0.36368 0.10703 54 8 H 1S 0.08213 -0.25702 0.30226 -0.07007 0.23435 55 2S 0.09577 -0.02871 0.13145 -0.08253 -0.02323 56 9 H 1S 0.06917 -0.32509 -0.25679 0.09603 0.15071 57 2S -0.03692 -0.04204 -0.20371 0.17544 0.01323 58 10 C 1S -0.01274 0.02290 0.00971 0.01416 -0.00641 59 2S -0.43421 0.45313 0.12778 0.04108 -0.15384 60 2PX -0.20299 0.09424 0.12238 -0.11209 0.00743 61 2PY 0.07491 0.13636 -0.20999 -0.00640 0.02163 62 2PZ -0.17715 0.05666 0.10321 -0.01686 -0.11993 63 3S 0.80414 -0.86202 0.44415 -1.46084 0.31894 64 3PX 0.33739 -0.17815 -0.13823 -0.83337 0.27128 65 3PY 0.39895 0.09039 0.03941 -0.44780 -0.02779 66 3PZ 0.47271 -0.20848 0.15951 -0.41759 0.06341 67 4XX -0.06050 0.35170 -0.22455 -0.32784 0.40705 68 4YY -0.07729 -0.29611 -0.12360 -0.07288 -0.06283 69 4ZZ 0.05125 0.01167 0.40919 0.34417 -0.32056 70 4XY -0.15465 -0.04061 0.05358 -0.40089 -0.12779 71 4XZ 0.20775 -0.26576 -0.08482 0.00614 0.11865 72 4YZ -0.06985 -0.00574 0.16883 0.26146 0.22588 73 11 H 1S 0.02243 0.15976 -0.14561 -0.11488 -0.06648 74 2S 0.16239 -0.00478 0.03156 -0.22280 0.08170 75 12 C 1S 0.01274 0.02290 -0.00971 -0.01417 -0.00637 76 2S 0.43425 0.45310 -0.12777 -0.04147 -0.15374 77 2PX 0.20301 0.09421 -0.12239 0.11211 0.00713 78 2PY 0.07489 -0.13638 -0.20998 -0.00646 -0.02164 79 2PZ 0.17716 0.05664 -0.10320 0.01656 -0.11998 80 3S -0.80423 -0.86203 -0.44417 1.46165 0.31512 81 3PX -0.33739 -0.17815 0.13820 0.83404 0.26914 82 3PY 0.39896 -0.09038 0.03940 -0.44776 0.02893 83 3PZ -0.47273 -0.20847 -0.15952 0.41775 0.06231 84 4XX 0.06053 0.35169 0.22451 0.32885 0.40624 85 4YY 0.07728 -0.29611 0.12360 0.07275 -0.06301 86 4ZZ -0.05125 0.01167 -0.40916 -0.34499 -0.31972 87 4XY -0.15464 0.04061 0.05356 -0.40057 0.12880 88 4XZ -0.20779 -0.26574 0.08482 -0.00583 0.11866 89 4YZ -0.06984 0.00576 0.16885 0.26088 -0.22654 90 13 C 1S 0.01629 -0.02608 -0.02767 0.02040 0.01550 91 2S 0.21573 -0.10853 -0.49386 0.33196 0.10668 92 2PX -0.06037 -0.01786 0.00262 0.05061 -0.01260 93 2PY -0.06710 0.00396 0.11764 -0.05349 0.01850 94 2PZ -0.06633 0.00498 0.08420 0.01599 -0.00083 95 3S -0.00034 0.88014 0.93676 -1.27058 -0.54140 96 3PX 0.15466 -0.19039 -0.13763 -0.02679 -0.12769 97 3PY 0.03661 0.02356 -0.89934 0.86644 0.09150 98 3PZ 0.30081 0.03781 0.06051 0.26574 0.12082 99 4XX -0.02725 -0.15600 0.23372 0.04662 0.62283 100 4YY 0.09217 0.27256 -0.29482 0.00252 -0.23813 101 4ZZ 0.01090 -0.13577 0.04937 -0.06152 -0.39322 102 4XY -0.19947 0.01921 0.20031 0.07565 0.19535 103 4XZ -0.29795 0.25533 0.28704 -0.06878 -0.06676 104 4YZ -0.30075 -0.45195 -0.04282 -0.36396 -0.10610 105 14 H 1S -0.06920 -0.32507 0.25679 -0.09565 0.15097 106 2S 0.03692 -0.04203 0.20371 -0.17540 0.01369 107 15 H 1S -0.02242 0.15976 0.14561 0.11471 -0.06676 108 2S -0.16239 -0.00478 -0.03157 0.22300 0.08112 109 16 H 1S -0.08215 -0.25703 -0.30228 0.07066 0.23414 110 2S -0.09577 -0.02871 -0.13145 0.08247 -0.02346 96 97 98 99 100 V V V V V Eigenvalues -- 2.43192 2.52853 2.57660 2.60457 2.60923 1 1 C 1S -0.03162 -0.00323 0.01348 0.00083 -0.02969 2 2S -0.38973 -0.00294 0.16475 -0.05934 0.00132 3 2PX -0.00416 -0.01950 -0.02026 0.02884 -0.03577 4 2PY -0.01982 -0.01781 -0.01010 -0.00077 0.14019 5 2PZ 0.00806 -0.00947 -0.01240 0.00523 -0.00260 6 3S 1.44722 0.01437 -0.65275 0.03958 0.87707 7 3PX -0.40863 0.00790 0.22676 -0.04255 -0.06808 8 3PY 0.40742 0.06073 -0.23920 -0.01097 0.35883 9 3PZ 0.07927 0.09217 0.06323 -0.00625 0.19596 10 4XX -0.17227 0.01672 -0.01437 -0.00877 -0.08378 11 4YY 0.01792 -0.00326 -0.02150 0.00914 0.20706 12 4ZZ 0.19798 -0.02756 0.02012 0.02188 -0.17268 13 4XY -0.74687 -0.02011 0.19026 0.00706 0.04142 14 4XZ 0.18448 -0.04491 -0.04529 -0.02255 -0.07680 15 4YZ 0.22786 -0.02917 0.13257 -0.02371 0.03366 16 2 H 1S -0.27185 -0.00109 0.12270 -0.02545 0.01722 17 2S 0.04245 -0.04662 -0.12511 0.07011 -0.09275 18 3 H 1S -0.26782 0.05397 -0.00269 0.00150 0.01925 19 2S 0.00570 0.02945 0.06102 -0.03910 0.05018 20 4 C 1S 0.03162 -0.00323 -0.01348 0.00083 0.02969 21 2S 0.38973 -0.00293 -0.16475 -0.05934 -0.00131 22 2PX 0.00416 -0.01950 0.02026 0.02885 0.03577 23 2PY -0.01982 0.01781 -0.01010 0.00078 0.14019 24 2PZ -0.00806 -0.00947 0.01240 0.00523 0.00260 25 3S -1.44722 0.01434 0.65275 0.03961 -0.87708 26 3PX 0.40864 0.00791 -0.22677 -0.04256 0.06809 27 3PY 0.40741 -0.06073 -0.23919 0.01095 0.35882 28 3PZ -0.07927 0.09218 -0.06323 -0.00625 -0.19596 29 4XX 0.17224 0.01673 0.01438 -0.00877 0.08379 30 4YY -0.01789 -0.00326 0.02149 0.00914 -0.20706 31 4ZZ -0.19799 -0.02755 -0.02013 0.02187 0.17268 32 4XY -0.74688 0.02012 0.19026 -0.00705 0.04141 33 4XZ -0.18447 -0.04491 0.04529 -0.02255 0.07680 34 4YZ 0.22786 0.02918 0.13256 0.02372 0.03367 35 5 H 1S 0.26782 0.05397 0.00269 0.00151 -0.01925 36 2S -0.00569 0.02945 -0.06101 -0.03910 -0.05018 37 6 H 1S 0.27185 -0.00109 -0.12270 -0.02546 -0.01722 38 2S -0.04245 -0.04662 0.12511 0.07012 0.09275 39 7 C 1S 0.02179 0.02166 0.01731 -0.05106 0.04064 40 2S 0.10649 -0.02975 -0.12976 0.07963 0.31675 41 2PX -0.01151 0.12575 0.10911 -0.22852 0.07853 42 2PY 0.02960 -0.08836 -0.09085 0.21836 -0.02442 43 2PZ -0.00352 0.08835 0.06013 -0.21894 0.08171 44 3S -0.25774 -0.52956 -0.76082 1.40675 -2.06829 45 3PX -0.01059 0.12391 0.35103 -0.59606 0.21353 46 3PY -0.23061 -0.51347 -0.11209 0.32242 -1.10235 47 3PZ 0.07689 0.00193 0.12994 -0.55708 0.22233 48 4XX -0.07328 -0.13271 -0.12822 -0.01542 0.40031 49 4YY 0.00818 0.57827 -0.17810 0.22065 -0.14614 50 4ZZ 0.10471 -0.43356 0.39484 -0.24916 -0.27205 51 4XY 0.06703 0.05093 0.25113 -0.51994 0.08356 52 4XZ -0.09924 -0.45253 -0.05708 0.33252 -0.21621 53 4YZ 0.03859 0.08753 -0.01026 -0.44676 0.13999 54 8 H 1S 0.03700 0.33956 -0.15161 0.19159 0.33894 55 2S -0.06279 0.00584 0.09716 -0.00736 0.10348 56 9 H 1S 0.00566 -0.37844 0.16746 -0.16208 0.05473 57 2S -0.08396 -0.02279 0.02489 0.02954 -0.21093 58 10 C 1S -0.00755 -0.02423 -0.07553 0.03932 -0.06451 59 2S 0.21403 -0.04719 -0.19388 -0.11719 -0.32028 60 2PX 0.07873 0.17240 0.04140 -0.26419 0.06142 61 2PY -0.02282 -0.30844 0.23617 0.15140 0.05154 62 2PZ 0.05411 0.11553 0.03653 -0.24454 0.03809 63 3S -0.01827 0.50417 2.54560 -1.35837 3.39476 64 3PX -0.20215 0.23818 0.45533 -0.47046 1.01827 65 3PY -0.03972 0.15844 0.75051 0.49701 0.91020 66 3PZ -0.03582 0.25764 0.45407 -0.41910 1.01576 67 4XX -0.16523 -0.08701 -0.47603 -0.15130 0.12062 68 4YY 0.02653 0.30194 0.48525 0.16420 0.19396 69 4ZZ 0.08055 -0.26886 -0.02165 -0.11221 -0.29413 70 4XY -0.01362 -0.28298 0.31750 0.25583 -0.18981 71 4XZ 0.08167 -0.01212 0.44985 -0.50574 0.40286 72 4YZ 0.07735 -0.21256 -0.16750 0.24602 0.52143 73 11 H 1S -0.09451 0.20834 -0.23092 0.09984 -0.21683 74 2S -0.01236 0.02755 0.19244 -0.10594 0.42967 75 12 C 1S 0.00755 -0.02423 0.07553 0.03932 0.06451 76 2S -0.21404 -0.04721 0.19389 -0.11718 0.32028 77 2PX -0.07873 0.17241 -0.04138 -0.26420 -0.06140 78 2PY -0.02281 0.30844 0.23617 -0.15137 0.05155 79 2PZ -0.05411 0.11553 -0.03652 -0.24455 -0.03808 80 3S 0.01829 0.50422 -2.54557 -1.35852 -3.39471 81 3PX 0.20216 0.23819 -0.45529 -0.47052 -1.01821 82 3PY -0.03973 -0.15847 0.75056 -0.49694 0.91026 83 3PZ 0.03583 0.25766 -0.45406 -0.41914 -1.01574 84 4XX 0.16524 -0.08698 0.47606 -0.15131 -0.12063 85 4YY -0.02653 0.30191 -0.48528 0.16420 -0.19395 86 4ZZ -0.08056 -0.26887 0.02166 -0.11220 0.29413 87 4XY -0.01363 0.28301 0.31745 -0.25580 -0.18979 88 4XZ -0.08167 -0.01211 -0.44984 -0.50577 -0.40283 89 4YZ 0.07736 0.21255 -0.16748 -0.24599 0.52146 90 13 C 1S -0.02179 0.02166 -0.01731 -0.05106 -0.04064 91 2S -0.10648 -0.02976 0.12976 0.07963 -0.31675 92 2PX 0.01151 0.12575 -0.10911 -0.22854 -0.07852 93 2PY 0.02960 0.08836 -0.09084 -0.21835 -0.02441 94 2PZ 0.00352 0.08835 -0.06012 -0.21894 -0.08170 95 3S 0.25772 -0.52957 0.76078 1.40681 2.06825 96 3PX 0.01058 0.12394 -0.35103 -0.59609 -0.21356 97 3PY -0.23060 0.51348 -0.11208 -0.32242 -1.10232 98 3PZ -0.07688 0.00193 -0.12992 -0.55709 -0.22232 99 4XX 0.07328 -0.13269 0.12824 -0.01538 -0.40030 100 4YY -0.00818 0.57827 0.17806 0.22061 0.14614 101 4ZZ -0.10471 -0.43358 -0.39482 -0.24915 0.27205 102 4XY 0.06703 -0.05089 0.25112 0.51996 0.08358 103 4XZ 0.09924 -0.45254 0.05708 0.33256 0.21619 104 4YZ 0.03858 -0.08750 -0.01026 0.44675 0.13997 105 14 H 1S -0.00567 -0.37844 -0.16745 -0.16209 -0.05474 106 2S 0.08396 -0.02280 -0.02488 0.02954 0.21093 107 15 H 1S 0.09451 0.20834 0.23091 0.09985 0.21683 108 2S 0.01236 0.02756 -0.19244 -0.10595 -0.42967 109 16 H 1S -0.03700 0.33957 0.15160 0.19158 -0.33894 110 2S 0.06279 0.00584 -0.09716 -0.00737 -0.10348 101 102 103 104 105 V V V V V Eigenvalues -- 2.67120 2.70070 2.87021 3.05002 4.12015 1 1 C 1S 0.01986 -0.06230 -0.00552 -0.00609 -0.18037 2 2S -0.13085 0.23704 -0.11164 -0.02041 1.18110 3 2PX 0.03281 0.01540 0.00988 -0.02534 -0.00852 4 2PY -0.19417 0.57261 0.02761 0.00554 0.05950 5 2PZ 0.05304 0.03156 -0.03324 -0.01967 -0.01302 6 3S -0.42530 1.65212 0.40496 0.29626 0.57148 7 3PX -0.30079 -0.01748 -0.00327 0.07389 0.04839 8 3PY -0.32977 1.20965 0.15696 0.14695 -0.08896 9 3PZ -0.65098 -0.39503 0.31948 0.24866 0.04859 10 4XX 0.05045 -0.57807 -0.00253 0.00296 -0.71004 11 4YY -0.31840 0.98864 0.06153 0.01809 -0.66169 12 4ZZ 0.30630 -0.46358 -0.01077 -0.02883 -0.70360 13 4XY 0.22688 0.06557 -0.06675 -0.00853 -0.00019 14 4XZ -0.15617 -0.02906 0.00487 -0.00793 -0.01003 15 4YZ 0.78144 0.25507 -0.13133 -0.03258 -0.01580 16 2 H 1S 0.43083 0.20323 -0.13614 -0.04558 0.05509 17 2S 0.07566 0.15890 -0.02571 -0.10957 -0.21730 18 3 H 1S -0.50620 -0.14323 0.08495 0.05475 0.08928 19 2S -0.08537 0.00472 0.05980 0.07504 -0.17758 20 4 C 1S -0.01986 0.06230 0.00552 0.00609 -0.18037 21 2S 0.13085 -0.23705 0.11164 0.02042 1.18111 22 2PX -0.03281 -0.01538 -0.00988 0.02534 -0.00853 23 2PY -0.19417 0.57261 0.02761 0.00554 -0.05950 24 2PZ -0.05304 -0.03157 0.03324 0.01967 -0.01301 25 3S 0.42530 -1.65211 -0.40495 -0.29626 0.57149 26 3PX 0.30079 0.01751 0.00327 -0.07388 0.04840 27 3PY -0.32976 1.20966 0.15696 0.14695 0.08896 28 3PZ 0.65098 0.39502 -0.31948 -0.24866 0.04860 29 4XX -0.05044 0.57807 0.00253 -0.00296 -0.71004 30 4YY 0.31841 -0.98863 -0.06153 -0.01809 -0.66169 31 4ZZ -0.30632 0.46357 0.01077 0.02883 -0.70360 32 4XY 0.22690 0.06553 -0.06675 -0.00853 0.00019 33 4XZ 0.15619 0.02906 -0.00487 0.00793 -0.01003 34 4YZ 0.78142 0.25510 -0.13133 -0.03258 0.01580 35 5 H 1S 0.50620 0.14323 -0.08495 -0.05475 0.08928 36 2S 0.08536 -0.00472 -0.05981 -0.07504 -0.17758 37 6 H 1S -0.43083 -0.20323 0.13614 0.04558 0.05509 38 2S -0.07566 -0.15891 0.02571 0.10958 -0.21730 39 7 C 1S -0.00498 -0.01321 -0.02810 0.03067 -0.10415 40 2S 0.13901 -0.26361 0.18353 -0.09398 0.74690 41 2PX -0.05634 -0.09011 -0.19021 0.24047 -0.08118 42 2PY 0.05333 -0.00999 0.21932 -0.10281 0.06345 43 2PZ -0.06296 -0.03065 -0.17149 0.21177 -0.05434 44 3S 0.12762 1.06754 1.04995 -1.19330 0.09096 45 3PX -0.02247 0.05891 -0.61407 0.29937 0.04068 46 3PY 0.13949 0.50685 0.01314 -0.66096 -0.13683 47 3PZ 0.12743 -0.05034 -0.64872 0.13358 0.03850 48 4XX 0.01940 -0.04566 -0.00241 -0.16319 -0.37275 49 4YY 0.06204 0.05751 0.16173 0.39563 -0.40949 50 4ZZ -0.12759 0.07444 -0.16345 -0.22923 -0.38716 51 4XY -0.06858 -0.05644 -0.37492 0.09592 -0.05178 52 4XZ 0.03294 0.05986 0.16083 -0.40351 0.04829 53 4YZ -0.00632 -0.01633 -0.34392 0.08884 -0.04333 54 8 H 1S 0.00622 -0.15307 0.19093 0.22346 0.06494 55 2S -0.04104 -0.13933 0.16611 -0.00264 -0.07577 56 9 H 1S -0.01074 -0.04838 -0.13299 -0.20727 0.04567 57 2S 0.04459 0.13752 -0.00647 -0.06627 -0.13513 58 10 C 1S 0.01117 0.02636 -0.00870 -0.07218 -0.26082 59 2S 0.18387 0.20627 0.00037 0.14992 1.69681 60 2PX 0.00306 -0.01347 -0.15729 0.08468 -0.01730 61 2PY 0.05457 -0.01441 0.49029 0.10557 0.06144 62 2PZ -0.01218 -0.01623 -0.14708 0.06239 -0.00146 63 3S -0.71783 -1.54944 0.53000 2.04588 0.68884 64 3PX -0.24013 -0.54976 -0.58585 0.65634 0.03287 65 3PY -0.32187 -0.42767 1.63436 0.31046 -0.03323 66 3PZ -0.20758 -0.40885 -0.46666 0.73499 0.00520 67 4XX -0.00769 -0.04667 -0.40237 -0.23936 -1.02180 68 4YY 0.05395 -0.05408 0.79247 0.44878 -0.93854 69 4ZZ -0.08926 0.07282 -0.34775 -0.39302 -1.01734 70 4XY -0.06982 -0.00239 0.30956 -0.61286 0.00471 71 4XZ -0.16362 -0.13614 -0.40822 0.07745 -0.01067 72 4YZ 0.08258 -0.07104 0.31279 -0.53954 0.00471 73 11 H 1S 0.05147 0.05742 0.02299 0.31177 0.10590 74 2S -0.11533 -0.17265 0.02994 0.03859 -0.20666 75 12 C 1S -0.01117 -0.02636 0.00870 0.07218 -0.26082 76 2S -0.18388 -0.20627 -0.00037 -0.14992 1.69680 77 2PX -0.00306 0.01347 0.15731 -0.08467 -0.01730 78 2PY 0.05457 -0.01441 0.49028 0.10558 -0.06144 79 2PZ 0.01218 0.01623 0.14708 -0.06239 -0.00146 80 3S 0.71785 1.54946 -0.52999 -2.04588 0.68884 81 3PX 0.24012 0.54974 0.58593 -0.65632 0.03288 82 3PY -0.32187 -0.42768 1.63433 0.31050 0.03323 83 3PZ 0.20758 0.40885 0.46668 -0.73499 0.00521 84 4XX 0.00769 0.04667 0.40239 0.23931 -1.02179 85 4YY -0.05395 0.05408 -0.79250 -0.44873 -0.93853 86 4ZZ 0.08926 -0.07282 0.34776 0.39302 -1.01734 87 4XY -0.06982 -0.00239 0.30950 -0.61290 -0.00471 88 4XZ 0.16363 0.13614 0.40824 -0.07747 -0.01067 89 4YZ 0.08257 -0.07105 0.31277 -0.53955 -0.00470 90 13 C 1S 0.00498 0.01321 0.02810 -0.03067 -0.10415 91 2S -0.13900 0.26361 -0.18353 0.09398 0.74688 92 2PX 0.05635 0.09011 0.19022 -0.24047 -0.08118 93 2PY 0.05333 -0.00999 0.21931 -0.10280 -0.06344 94 2PZ 0.06297 0.03065 0.17149 -0.21177 -0.05434 95 3S -0.12765 -1.06757 -1.04995 1.19329 0.09094 96 3PX 0.02248 -0.05888 0.61407 -0.29940 0.04068 97 3PY 0.13948 0.50685 0.01311 -0.66094 0.13683 98 3PZ -0.12743 0.05036 0.64873 -0.13358 0.03850 99 4XX -0.01940 0.04565 0.00238 0.16320 -0.37274 100 4YY -0.06204 -0.05751 -0.16170 -0.39564 -0.40948 101 4ZZ 0.12760 -0.07443 0.16345 0.22923 -0.38715 102 4XY -0.06859 -0.05644 -0.37493 0.09588 0.05178 103 4XZ -0.03294 -0.05985 -0.16085 0.40352 0.04829 104 4YZ -0.00632 -0.01633 -0.34392 0.08882 0.04333 105 14 H 1S 0.01074 0.04838 0.13299 0.20727 0.04567 106 2S -0.04459 -0.13752 0.00647 0.06627 -0.13513 107 15 H 1S -0.05147 -0.05742 -0.02299 -0.31177 0.10590 108 2S 0.11532 0.17264 -0.02994 -0.03859 -0.20665 109 16 H 1S -0.00623 0.15306 -0.19093 -0.22346 0.06494 110 2S 0.04104 0.13932 -0.16611 0.00264 -0.07577 106 107 108 109 110 V V V V V Eigenvalues -- 4.22897 4.27925 4.28743 4.43253 4.53693 1 1 C 1S -0.29951 -0.02248 0.08518 0.35729 0.01151 2 2S 1.69010 0.26056 -0.73645 -1.71210 0.11802 3 2PX 0.04045 0.02337 0.00615 -0.04767 0.01968 4 2PY 0.07397 0.00260 0.08252 0.24624 -0.00065 5 2PZ -0.00125 0.00352 0.01621 0.01010 0.01454 6 3S 1.21876 -0.14059 -0.06891 -2.97453 -0.38862 7 3PX -0.13621 0.05429 -0.27911 0.33956 0.10821 8 3PY -0.17281 0.08344 -0.00233 -0.28789 0.10718 9 3PZ -0.00114 -0.06129 -0.07012 -0.06483 -0.24552 10 4XX -1.09109 -0.15020 0.40912 1.22598 -0.04663 11 4YY -1.04522 -0.10130 0.47284 1.66401 0.03127 12 4ZZ -1.15141 -0.11309 0.37476 1.26023 -0.00165 13 4XY 0.02725 -0.02234 -0.00009 0.02343 -0.02180 14 4XZ -0.01909 0.01926 -0.01471 0.01612 0.02433 15 4YZ 0.00213 0.01335 0.01325 -0.01224 0.01500 16 2 H 1S 0.09609 0.02676 -0.03189 -0.02251 0.05286 17 2S -0.30490 0.04747 0.13606 0.39664 0.14364 18 3 H 1S 0.06997 0.01890 -0.10111 -0.00026 -0.00530 19 2S -0.33135 -0.01346 0.07006 0.41545 -0.00283 20 4 C 1S -0.29951 -0.02246 -0.08518 -0.35730 -0.01151 21 2S 1.69011 0.26046 0.73641 1.71212 -0.11802 22 2PX 0.04045 0.02337 -0.00615 0.04768 -0.01968 23 2PY -0.07397 -0.00261 0.08253 0.24624 -0.00065 24 2PZ -0.00125 0.00352 -0.01621 -0.01011 -0.01454 25 3S 1.21875 -0.14063 0.06884 2.97455 0.38864 26 3PX -0.13620 0.05427 0.27912 -0.33958 -0.10821 27 3PY 0.17281 -0.08345 -0.00235 -0.28788 0.10718 28 3PZ -0.00113 -0.06130 0.07011 0.06484 0.24553 29 4XX -1.09109 -0.15015 -0.40909 -1.22600 0.04662 30 4YY -1.04522 -0.10123 -0.47281 -1.66403 -0.03127 31 4ZZ -1.15141 -0.11304 -0.37473 -1.26024 0.00164 32 4XY -0.02725 0.02234 -0.00009 0.02342 -0.02180 33 4XZ -0.01909 0.01926 0.01472 -0.01612 -0.02434 34 4YZ -0.00213 -0.01335 0.01325 -0.01223 0.01500 35 5 H 1S 0.06997 0.01889 0.10111 0.00026 0.00530 36 2S -0.33134 -0.01345 -0.07005 -0.41546 0.00283 37 6 H 1S 0.09609 0.02675 0.03189 0.02251 -0.05286 38 2S -0.30490 0.04749 -0.13605 -0.39664 -0.14364 39 7 C 1S 0.11629 -0.31139 0.26840 -0.11118 -0.24476 40 2S -0.57831 1.80628 -1.36300 0.24766 1.17936 41 2PX 0.03789 0.08112 0.07478 -0.01072 0.09269 42 2PY -0.01490 -0.08416 0.03761 -0.02676 -0.13650 43 2PZ 0.01919 0.09555 0.01874 -0.00457 0.11259 44 3S -0.56280 1.76907 -1.36986 1.10172 2.27392 45 3PX -0.18148 -0.01752 -0.11962 0.23276 -0.00413 46 3PY -0.04148 0.07989 -0.25069 0.28487 0.50948 47 3PZ 0.01701 -0.08352 -0.02464 -0.07965 -0.06214 48 4XX 0.34712 -1.24953 0.95009 -0.26543 -1.00644 49 4YY 0.43038 -1.23903 0.97831 -0.35183 -0.94695 50 4ZZ 0.40950 -1.24084 0.94720 -0.33584 -0.95478 51 4XY -0.01337 0.09634 0.00604 0.04671 0.11446 52 4XZ -0.00253 -0.10406 -0.06606 -0.00340 -0.15171 53 4YZ 0.03734 0.07027 0.02982 -0.02758 0.08667 54 8 H 1S -0.01567 0.06664 -0.01771 -0.04343 -0.02567 55 2S 0.12100 -0.30397 0.38550 -0.18484 -0.43396 56 9 H 1S -0.03897 0.08261 -0.08588 0.01735 0.05462 57 2S 0.12175 -0.33897 0.16301 -0.07756 -0.16640 58 10 C 1S 0.15836 0.15315 0.21633 -0.07110 0.26352 59 2S -0.95992 -0.84870 -1.29484 0.36770 -1.45102 60 2PX 0.01924 0.14119 -0.00262 -0.00851 0.13219 61 2PY -0.01968 -0.12653 0.18935 -0.06006 0.08359 62 2PZ -0.02068 0.12109 -0.02593 0.00704 0.11647 63 3S -0.39527 -0.95472 -0.76045 0.12655 -2.64315 64 3PX -0.00867 -0.17321 0.04703 -0.09686 -0.49681 65 3PY 0.02311 0.12816 -0.23980 0.08396 -0.32810 66 3PZ 0.03253 -0.11486 0.08595 -0.08146 -0.39752 67 4XX 0.59163 0.65590 0.78648 -0.23982 1.03859 68 4YY 0.55057 0.57309 1.00962 -0.32287 1.34081 69 4ZZ 0.61461 0.65735 0.79017 -0.25107 1.04219 70 4XY 0.01557 -0.10356 0.00547 -0.00114 -0.15602 71 4XZ -0.00234 0.08939 -0.04742 0.02477 0.11751 72 4YZ 0.02729 -0.09405 0.02749 -0.02916 -0.14056 73 11 H 1S -0.07660 -0.03450 -0.06919 0.02408 -0.06373 74 2S 0.16097 0.11822 0.16608 -0.08347 0.12657 75 12 C 1S 0.15835 0.15317 -0.21633 0.07110 -0.26352 76 2S -0.95987 -0.84879 1.29484 -0.36773 1.45101 77 2PX 0.01924 0.14119 0.00264 0.00851 -0.13218 78 2PY 0.01969 0.12651 0.18935 -0.06006 0.08360 79 2PZ -0.02068 0.12109 0.02594 -0.00704 -0.11647 80 3S -0.39525 -0.95477 0.76040 -0.12659 2.64316 81 3PX -0.00867 -0.17322 -0.04705 0.09685 0.49679 82 3PY -0.02311 -0.12814 -0.23981 0.08396 -0.32812 83 3PZ 0.03252 -0.11486 -0.08596 0.08145 0.39752 84 4XX 0.59160 0.65596 -0.78646 0.23984 -1.03860 85 4YY 0.55053 0.57315 -1.00962 0.32290 -1.34079 86 4ZZ 0.61458 0.65741 -0.79016 0.25110 -1.04219 87 4XY -0.01557 0.10356 0.00547 -0.00114 -0.15604 88 4XZ -0.00233 0.08939 0.04743 -0.02477 -0.11752 89 4YZ -0.02728 0.09404 0.02750 -0.02916 -0.14056 90 13 C 1S 0.11628 -0.31137 -0.26843 0.11118 0.24476 91 2S -0.57824 1.80618 1.36316 -0.24763 -1.17937 92 2PX 0.03789 0.08113 -0.07477 0.01072 -0.09270 93 2PY 0.01490 0.08415 0.03762 -0.02676 -0.13650 94 2PZ 0.01919 0.09556 -0.01873 0.00457 -0.11260 95 3S -0.56275 1.76899 1.37004 -1.10170 -2.27395 96 3PX -0.18147 -0.01753 0.11961 -0.23275 0.00415 97 3PY 0.04148 -0.07987 -0.25070 0.28486 0.50947 98 3PZ 0.01702 -0.08353 0.02463 0.07966 0.06215 99 4XX 0.34707 -1.24947 -0.95021 0.26541 1.00645 100 4YY 0.43033 -1.23895 -0.97843 0.35181 0.94695 101 4ZZ 0.40945 -1.24077 -0.94732 0.33582 0.95479 102 4XY 0.01338 -0.09634 0.00603 0.04671 0.11446 103 4XZ -0.00253 -0.10407 0.06606 0.00340 0.15171 104 4YZ -0.03734 -0.07027 0.02982 -0.02758 0.08666 105 14 H 1S -0.03896 0.08260 0.08589 -0.01735 -0.05462 106 2S 0.12175 -0.33896 -0.16304 0.07756 0.16641 107 15 H 1S -0.07660 -0.03450 0.06919 -0.02409 0.06373 108 2S 0.16096 0.11823 -0.16608 0.08347 -0.12657 109 16 H 1S -0.01567 0.06664 0.01771 0.04343 0.02567 110 2S 0.12098 -0.30395 -0.38553 0.18483 0.43396 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05352 2 2S -0.06122 0.31840 3 2PX -0.00456 0.00942 0.33459 4 2PY 0.00036 0.00294 -0.00635 0.40949 5 2PZ 0.00228 -0.00574 0.02676 0.00394 0.40273 6 3S -0.17669 0.27902 -0.03083 -0.03257 0.01010 7 3PX 0.00415 -0.00263 0.22243 0.01246 -0.02503 8 3PY 0.00868 -0.01920 0.02152 0.14747 -0.00052 9 3PZ -0.00266 0.00239 -0.03113 -0.00387 0.16979 10 4XX -0.01189 -0.01402 0.00009 -0.00297 0.00534 11 4YY -0.01727 -0.00128 -0.00140 0.01099 0.00035 12 4ZZ -0.01945 0.00206 0.00165 -0.01685 -0.00590 13 4XY 0.00201 -0.00417 0.00331 0.00471 -0.00820 14 4XZ -0.00324 0.00690 0.00541 -0.00611 0.00626 15 4YZ -0.00072 0.00157 -0.00839 -0.00141 -0.01830 16 2 H 1S -0.05967 0.11512 0.11537 -0.12865 0.19705 17 2S -0.01214 0.03320 0.10870 -0.10309 0.17360 18 3 H 1S -0.06041 0.11797 -0.03311 -0.12938 -0.22606 19 2S -0.01357 0.03667 -0.02901 -0.10213 -0.19462 20 4 C 1S 0.01856 -0.03718 0.01353 -0.08090 -0.00446 21 2S -0.03718 0.06654 -0.02713 0.16354 0.00909 22 2PX 0.01354 -0.02713 0.22181 0.01972 -0.06631 23 2PY 0.08090 -0.16354 -0.01973 -0.30484 0.00634 24 2PZ -0.00446 0.00909 -0.06631 -0.00634 0.04189 25 3S -0.00543 0.03011 -0.06969 0.13055 0.01803 26 3PX 0.00868 -0.01902 0.14816 0.02495 -0.04552 27 3PY 0.01428 -0.04018 -0.02875 -0.10883 0.01156 28 3PZ -0.00281 0.00660 -0.04878 -0.00742 0.02108 29 4XX 0.00247 -0.00535 0.00317 -0.00812 -0.00093 30 4YY -0.00625 0.01051 0.00006 0.00388 -0.00017 31 4ZZ 0.00316 -0.00715 0.00031 -0.01023 -0.00016 32 4XY 0.00062 -0.00113 -0.01293 -0.00109 -0.00039 33 4XZ 0.00041 -0.00103 0.00004 -0.00090 0.00013 34 4YZ -0.00018 0.00037 -0.00013 0.00011 -0.01386 35 5 H 1S 0.01198 -0.02789 0.00798 -0.03405 0.01788 36 2S 0.01418 -0.03018 0.02707 -0.05851 0.03796 37 6 H 1S 0.01242 -0.02852 0.00104 -0.03458 -0.02101 38 2S 0.01457 -0.03079 0.00203 -0.06088 -0.04791 39 7 C 1S -0.00256 0.00380 0.00790 -0.00158 -0.00110 40 2S 0.00406 -0.01425 -0.01084 0.00545 0.00357 41 2PX -0.00342 0.00235 -0.13039 -0.01919 0.04156 42 2PY -0.00243 -0.00005 -0.03558 -0.01603 0.00996 43 2PZ 0.00485 -0.00956 0.06608 0.01425 -0.04678 44 3S 0.01325 -0.01550 -0.01896 0.01333 -0.01478 45 3PX 0.00295 -0.00439 -0.09265 -0.01676 0.04525 46 3PY 0.00058 0.00233 -0.02059 -0.00174 0.00273 47 3PZ 0.00093 -0.00296 0.05814 0.00876 -0.02357 48 4XX -0.00164 0.00343 -0.00496 -0.00433 0.00374 49 4YY 0.00014 -0.00094 0.00098 0.00240 0.00052 50 4ZZ 0.00040 -0.00184 0.00129 0.00054 -0.00301 51 4XY -0.00022 0.00089 -0.00369 0.00078 0.00144 52 4XZ 0.00071 -0.00175 0.00347 0.00173 0.00111 53 4YZ 0.00004 -0.00045 0.00019 -0.00035 -0.00038 54 8 H 1S 0.00474 -0.01355 0.00942 0.00559 -0.01723 55 2S 0.00430 -0.01194 0.01759 0.00353 -0.02004 56 9 H 1S 0.00346 -0.00530 0.01322 0.01492 -0.00140 57 2S 0.00110 0.00024 0.01572 0.01229 -0.00129 58 10 C 1S -0.00092 0.00093 -0.00579 0.00006 -0.00133 59 2S 0.00164 -0.00296 0.02106 0.00110 0.00370 60 2PX 0.00923 -0.02276 0.03151 0.01311 0.00207 61 2PY 0.00124 -0.00163 0.00074 0.00415 -0.00472 62 2PZ -0.00618 0.01403 -0.00006 -0.01318 0.00063 63 3S -0.00032 -0.00152 -0.01163 -0.00766 0.01642 64 3PX 0.00732 -0.01866 0.02340 0.01230 0.00060 65 3PY 0.00165 -0.00412 -0.00785 0.00608 -0.01411 66 3PZ -0.00608 0.01165 -0.01720 -0.01606 0.01048 67 4XX -0.00055 0.00051 -0.00679 -0.00077 0.00205 68 4YY 0.00000 -0.00014 0.00301 0.00063 -0.00020 69 4ZZ -0.00011 -0.00020 0.00346 0.00028 -0.00160 70 4XY 0.00019 -0.00035 0.00409 0.00062 -0.00177 71 4XZ 0.00019 -0.00053 -0.00004 -0.00006 0.00076 72 4YZ -0.00038 0.00050 -0.00560 -0.00075 0.00159 73 11 H 1S 0.00040 -0.00059 -0.00706 0.00015 0.00176 74 2S 0.00015 -0.00195 -0.01674 -0.00182 -0.00234 75 12 C 1S -0.00076 0.00096 -0.00316 0.00075 0.00047 76 2S 0.00173 -0.00250 0.01060 -0.00029 -0.00221 77 2PX 0.00843 -0.01795 0.09611 0.00687 -0.02817 78 2PY -0.00179 0.00226 -0.01811 -0.00461 0.00305 79 2PZ -0.00471 0.01128 -0.06985 -0.01028 0.01971 80 3S 0.00106 0.00218 0.01195 -0.01208 -0.00126 81 3PX 0.00611 -0.01143 0.08472 0.00569 -0.02741 82 3PY -0.00041 -0.00017 -0.02463 -0.00242 -0.00356 83 3PZ -0.00345 0.00839 -0.05709 -0.01269 0.01351 84 4XX -0.00027 0.00038 -0.00127 -0.00087 0.00003 85 4YY -0.00007 0.00014 0.00046 0.00069 0.00022 86 4ZZ 0.00001 -0.00017 0.00113 0.00034 -0.00048 87 4XY -0.00021 0.00062 -0.00004 -0.00096 -0.00042 88 4XZ 0.00009 -0.00018 0.00077 -0.00037 -0.00019 89 4YZ 0.00029 -0.00063 -0.00004 0.00096 -0.00003 90 13 C 1S -0.00077 0.00170 -0.01028 0.00135 0.00347 91 2S 0.00210 -0.00229 0.02512 -0.00317 -0.00944 92 2PX 0.00071 -0.00162 0.01727 -0.02037 -0.00584 93 2PY -0.00389 0.00679 -0.01300 0.01671 0.00478 94 2PZ 0.00145 -0.00118 0.00335 0.01131 -0.00097 95 3S -0.00043 -0.00167 0.02967 0.00246 -0.00404 96 3PX 0.00061 -0.00112 0.01912 -0.02232 -0.01246 97 3PY -0.00099 0.00327 0.00500 0.00002 -0.00231 98 3PZ 0.00143 -0.00169 -0.00166 0.00998 -0.00576 99 4XX -0.00030 0.00053 -0.00921 -0.00243 0.00274 100 4YY -0.00037 0.00082 -0.00046 0.00150 0.00017 101 4ZZ 0.00055 -0.00093 0.00567 -0.00023 -0.00179 102 4XY 0.00038 -0.00057 0.00220 -0.00098 -0.00077 103 4XZ 0.00015 -0.00021 0.00352 0.00067 -0.00119 104 4YZ -0.00002 -0.00007 0.00013 0.00062 0.00008 105 14 H 1S -0.00222 0.00420 0.00163 0.01141 -0.00036 106 2S -0.00190 0.00337 -0.01454 0.01316 0.00531 107 15 H 1S -0.00024 0.00010 0.00214 -0.00043 -0.00029 108 2S -0.00033 0.00017 0.00754 -0.00329 -0.00044 109 16 H 1S 0.00319 -0.00482 0.02941 -0.00092 -0.00972 110 2S 0.00314 -0.00532 0.03191 -0.00131 -0.00728 6 7 8 9 10 6 3S 0.26809 7 3PX -0.03197 0.15515 8 3PY -0.03173 0.02195 0.05868 9 3PZ 0.01402 -0.04069 -0.00548 0.07838 10 4XX -0.01144 -0.00030 0.00017 0.00225 0.00097 11 4YY -0.00140 -0.00067 0.00345 0.00016 0.00004 12 4ZZ 0.00418 0.00096 -0.00611 -0.00243 0.00006 13 4XY -0.00577 0.00295 0.00254 -0.00363 0.00023 14 4XZ 0.00648 0.00250 -0.00251 0.00214 -0.00020 15 4YZ 0.00181 -0.00362 -0.00123 -0.00701 -0.00036 16 2 H 1S 0.11092 0.04792 -0.04804 0.07406 -0.00150 17 2S 0.03357 0.05000 -0.03361 0.06248 0.00138 18 3 H 1S 0.11142 -0.00672 -0.05532 -0.08931 -0.00710 19 2S 0.03450 -0.00359 -0.03974 -0.07810 -0.00336 20 4 C 1S -0.00543 0.00868 -0.01428 -0.00281 0.00247 21 2S 0.03011 -0.01902 0.04018 0.00660 -0.00535 22 2PX -0.06969 0.14816 0.02874 -0.04878 0.00317 23 2PY -0.13055 -0.02495 -0.10883 0.00742 0.00812 24 2PZ 0.01803 -0.04552 -0.01156 0.02108 -0.00093 25 3S 0.00538 -0.04892 0.02492 0.01522 -0.00407 26 3PX -0.04892 0.09935 0.02552 -0.03229 0.00269 27 3PY -0.02491 -0.02553 -0.04256 0.00971 0.00187 28 3PZ 0.01522 -0.03229 -0.00971 0.01130 -0.00114 29 4XX -0.00407 0.00269 -0.00187 -0.00114 0.00031 30 4YY 0.00960 -0.00006 0.00090 0.00006 -0.00044 31 4ZZ -0.00643 -0.00033 -0.00366 0.00010 0.00035 32 4XY 0.00006 -0.00904 -0.00150 0.00170 0.00007 33 4XZ -0.00153 -0.00036 -0.00063 0.00022 0.00004 34 4YZ -0.00045 0.00157 0.00011 -0.00617 -0.00020 35 5 H 1S -0.03240 -0.00194 -0.01561 0.00995 0.00127 36 2S -0.02840 0.01002 -0.01907 0.01553 0.00228 37 6 H 1S -0.03961 -0.00167 -0.01817 -0.00857 0.00075 38 2S -0.03509 0.00210 -0.02257 -0.01962 0.00136 39 7 C 1S 0.01430 -0.00087 -0.00482 0.00024 -0.00118 40 2S -0.01600 -0.00188 0.00912 0.00163 0.00263 41 2PX -0.00078 -0.09836 -0.00744 0.04483 0.00481 42 2PY 0.02205 -0.02488 0.00849 0.01117 0.00242 43 2PZ -0.00704 0.05702 0.01483 -0.02887 -0.00326 44 3S -0.01693 -0.00537 0.01274 -0.00638 0.00248 45 3PX -0.00442 -0.07298 -0.00634 0.03906 0.00426 46 3PY 0.01023 -0.01329 0.00387 0.00370 0.00074 47 3PZ -0.00329 0.04671 0.00842 -0.01946 -0.00213 48 4XX 0.00551 -0.00428 -0.00282 0.00231 -0.00034 49 4YY -0.00241 0.00082 0.00016 -0.00028 0.00001 50 4ZZ -0.00225 0.00140 0.00159 -0.00104 0.00021 51 4XY 0.00076 -0.00259 0.00013 0.00129 0.00001 52 4XZ -0.00200 0.00254 0.00150 0.00007 0.00015 53 4YZ -0.00024 0.00023 -0.00008 -0.00002 -0.00007 54 8 H 1S -0.01158 0.01377 0.01492 -0.00634 0.00098 55 2S -0.01230 0.01735 0.01186 -0.00787 0.00058 56 9 H 1S -0.02106 0.01105 -0.00161 -0.00475 -0.00020 57 2S -0.01269 0.01225 -0.00401 -0.00582 -0.00105 58 10 C 1S 0.00166 -0.00638 -0.00074 -0.00092 -0.00053 59 2S -0.00184 0.01554 0.00435 -0.00300 0.00065 60 2PX -0.03878 0.02559 0.02216 -0.00592 0.00651 61 2PY -0.00787 0.00123 0.00146 -0.00439 0.00065 62 2PZ 0.04003 0.00021 -0.01424 -0.00714 -0.00409 63 3S 0.00627 -0.01255 -0.00112 0.01137 0.00085 64 3PX -0.03451 0.01630 0.01570 -0.00067 0.00454 65 3PY -0.00533 -0.00456 0.00395 -0.00472 0.00067 66 3PZ 0.02740 -0.01451 -0.01510 0.00501 -0.00287 67 4XX 0.00090 -0.00500 -0.00040 0.00208 0.00018 68 4YY -0.00117 0.00212 -0.00025 -0.00067 -0.00007 69 4ZZ -0.00029 0.00269 0.00058 -0.00097 -0.00010 70 4XY -0.00123 0.00347 0.00080 -0.00134 -0.00004 71 4XZ -0.00033 0.00001 0.00042 0.00051 0.00008 72 4YZ 0.00078 -0.00462 -0.00091 0.00219 0.00004 73 11 H 1S -0.00442 -0.00599 0.00100 0.00697 0.00003 74 2S -0.00579 -0.01280 -0.00008 0.00775 0.00022 75 12 C 1S 0.00300 -0.00159 0.00112 0.00112 -0.00019 76 2S -0.00928 0.00672 -0.00231 -0.00095 0.00045 77 2PX -0.04311 0.08120 0.01737 -0.02879 0.00223 78 2PY 0.00822 -0.01575 -0.00312 0.00965 -0.00032 79 2PZ 0.02168 -0.06069 -0.01997 0.02771 -0.00105 80 3S -0.00116 0.00821 -0.01035 -0.00477 -0.00084 81 3PX -0.02660 0.06983 0.01450 -0.02843 0.00094 82 3PY 0.00499 -0.01867 -0.00137 0.00468 0.00021 83 3PZ 0.02146 -0.04734 -0.01515 0.01741 -0.00102 84 4XX 0.00062 -0.00024 -0.00044 -0.00029 -0.00011 85 4YY 0.00077 0.00007 0.00070 0.00013 0.00005 86 4ZZ -0.00078 0.00056 0.00020 -0.00016 0.00005 87 4XY 0.00131 0.00004 -0.00087 -0.00009 -0.00025 88 4XZ -0.00065 0.00067 -0.00022 -0.00024 0.00001 89 4YZ -0.00173 -0.00031 0.00064 0.00063 0.00021 90 13 C 1S 0.00222 -0.00842 -0.00013 0.00314 -0.00010 91 2S -0.01074 0.02326 -0.00067 -0.00860 0.00020 92 2PX -0.00011 0.02867 -0.00560 -0.02173 -0.00201 93 2PY 0.03112 -0.01577 0.01432 0.00651 -0.00001 94 2PZ -0.01702 -0.00377 0.00078 0.00104 0.00153 95 3S -0.01231 0.02613 0.00149 -0.00598 0.00004 96 3PX 0.00143 0.02602 -0.00733 -0.01976 -0.00185 97 3PY 0.01133 0.00057 0.00295 -0.00083 -0.00011 98 3PZ -0.01039 -0.00575 0.00246 0.00068 0.00130 99 4XX 0.00223 -0.00724 -0.00226 0.00269 -0.00012 100 4YY 0.00200 -0.00038 0.00112 0.00012 0.00000 101 4ZZ -0.00284 0.00457 0.00039 -0.00197 0.00009 102 4XY -0.00072 0.00124 -0.00031 -0.00028 0.00003 103 4XZ -0.00133 0.00268 0.00049 -0.00097 0.00005 104 4YZ -0.00013 0.00022 0.00040 0.00004 0.00003 105 14 H 1S 0.01707 -0.00005 0.01004 0.00035 -0.00001 106 2S 0.01731 -0.01304 0.00941 0.00568 0.00024 107 15 H 1S 0.00196 0.00207 0.00099 -0.00257 -0.00017 108 2S 0.00311 0.00690 0.00063 -0.00482 -0.00033 109 16 H 1S -0.02382 0.02464 -0.00137 -0.01134 0.00073 110 2S -0.02047 0.02486 0.00061 -0.00980 0.00072 11 12 13 14 15 11 4YY 0.00063 12 4ZZ -0.00033 0.00100 13 4XY 0.00011 -0.00014 0.00077 14 4XZ -0.00017 0.00024 -0.00031 0.00045 15 4YZ -0.00003 0.00031 0.00029 -0.00032 0.00153 16 2 H 1S -0.00379 0.00410 -0.00668 0.00914 -0.01110 17 2S -0.00289 0.00249 -0.00518 0.00655 -0.01121 18 3 H 1S -0.00364 0.00958 0.00123 0.00070 0.01282 19 2S -0.00277 0.00718 0.00266 -0.00109 0.01156 20 4 C 1S -0.00625 0.00316 -0.00062 0.00041 0.00018 21 2S 0.01051 -0.00715 0.00113 -0.00103 -0.00037 22 2PX 0.00006 0.00031 0.01293 0.00004 0.00013 23 2PY -0.00388 0.01023 -0.00109 0.00090 0.00011 24 2PZ -0.00017 -0.00016 0.00039 0.00013 0.01386 25 3S 0.00960 -0.00643 -0.00006 -0.00153 0.00045 26 3PX -0.00006 -0.00033 0.00904 -0.00036 -0.00157 27 3PY -0.00090 0.00366 -0.00150 0.00063 0.00011 28 3PZ 0.00006 0.00010 -0.00170 0.00022 0.00617 29 4XX -0.00044 0.00035 -0.00007 0.00004 0.00020 30 4YY 0.00000 -0.00003 -0.00011 0.00017 0.00005 31 4ZZ -0.00003 0.00033 0.00005 -0.00001 -0.00021 32 4XY 0.00011 -0.00005 0.00008 -0.00022 0.00049 33 4XZ 0.00017 -0.00001 0.00022 -0.00001 0.00021 34 4YZ -0.00005 0.00021 0.00049 -0.00021 0.00134 35 5 H 1S 0.00276 0.00026 -0.00149 0.00036 -0.00926 36 2S 0.00014 0.00128 -0.00201 0.00118 -0.00932 37 6 H 1S 0.00259 0.00098 0.00462 -0.00062 0.00808 38 2S -0.00004 0.00262 0.00472 -0.00078 0.00850 39 7 C 1S -0.00024 0.00012 -0.00107 0.00073 0.00035 40 2S -0.00046 -0.00122 0.00259 -0.00185 -0.00098 41 2PX -0.00048 -0.00081 0.00464 -0.00330 -0.00175 42 2PY -0.00228 0.00039 -0.00003 -0.00138 0.00003 43 2PZ -0.00002 0.00248 -0.00109 -0.00237 0.00109 44 3S -0.00042 -0.00143 0.00318 -0.00234 0.00022 45 3PX -0.00043 -0.00109 0.00343 -0.00186 -0.00223 46 3PY -0.00084 -0.00004 -0.00033 -0.00059 0.00035 47 3PZ 0.00005 0.00124 -0.00132 -0.00034 0.00018 48 4XX -0.00004 0.00020 -0.00058 0.00024 0.00009 49 4YY 0.00017 -0.00015 0.00006 0.00004 -0.00006 50 4ZZ -0.00008 0.00005 0.00032 -0.00025 0.00000 51 4XY 0.00002 -0.00005 -0.00001 -0.00009 -0.00002 52 4XZ -0.00002 -0.00009 0.00012 -0.00006 -0.00017 53 4YZ 0.00000 0.00009 0.00000 -0.00010 -0.00001 54 8 H 1S -0.00082 0.00079 0.00178 -0.00308 -0.00029 55 2S -0.00069 0.00099 0.00153 -0.00236 -0.00001 56 9 H 1S 0.00138 -0.00106 0.00117 0.00026 -0.00050 57 2S 0.00131 -0.00064 -0.00020 0.00086 -0.00005 58 10 C 1S -0.00001 -0.00013 0.00015 -0.00039 0.00017 59 2S -0.00027 -0.00026 -0.00038 0.00102 -0.00031 60 2PX -0.00136 -0.00277 0.00541 -0.00065 -0.00223 61 2PY 0.00048 0.00010 0.00134 -0.00062 -0.00033 62 2PZ 0.00008 0.00097 -0.00528 0.00185 0.00193 63 3S -0.00014 -0.00009 0.00025 0.00055 -0.00061 64 3PX -0.00058 -0.00171 0.00491 -0.00095 -0.00209 65 3PY 0.00016 -0.00014 0.00180 -0.00092 0.00063 66 3PZ 0.00025 0.00104 -0.00365 0.00110 0.00090 67 4XX -0.00003 -0.00007 0.00010 -0.00011 -0.00003 68 4YY 0.00008 0.00000 -0.00001 0.00008 -0.00003 69 4ZZ -0.00002 0.00010 -0.00002 -0.00005 0.00001 70 4XY -0.00002 0.00006 -0.00006 -0.00001 0.00004 71 4XZ -0.00004 0.00000 0.00002 -0.00005 -0.00005 72 4YZ 0.00003 0.00002 0.00009 -0.00007 -0.00001 73 11 H 1S 0.00004 0.00041 0.00032 -0.00040 -0.00018 74 2S -0.00001 0.00054 0.00093 -0.00103 0.00003 75 12 C 1S -0.00014 -0.00018 -0.00011 -0.00010 0.00002 76 2S 0.00021 0.00016 0.00079 0.00015 -0.00001 77 2PX -0.00093 -0.00024 0.00063 0.00040 -0.00016 78 2PY -0.00038 0.00005 0.00011 -0.00036 0.00040 79 2PZ 0.00077 0.00027 0.00051 -0.00027 0.00023 80 3S 0.00025 0.00059 -0.00117 0.00118 0.00075 81 3PX -0.00080 0.00005 0.00007 0.00063 0.00012 82 3PY -0.00013 -0.00004 0.00078 -0.00060 0.00102 83 3PZ 0.00040 0.00031 -0.00047 0.00002 0.00079 84 4XX -0.00001 0.00004 -0.00033 0.00003 0.00012 85 4YY -0.00001 -0.00005 0.00013 0.00001 -0.00004 86 4ZZ -0.00001 0.00000 0.00017 -0.00005 -0.00007 87 4XY 0.00004 0.00012 -0.00025 0.00006 0.00012 88 4XZ -0.00002 0.00003 -0.00002 0.00000 0.00003 89 4YZ 0.00001 -0.00007 0.00036 -0.00009 -0.00012 90 13 C 1S 0.00025 -0.00024 0.00049 -0.00004 -0.00008 91 2S -0.00027 0.00061 -0.00059 0.00019 0.00018 92 2PX -0.00029 0.00132 -0.00705 0.00132 0.00217 93 2PY 0.00016 -0.00104 0.00235 -0.00025 -0.00072 94 2PZ 0.00001 -0.00022 0.00378 -0.00099 -0.00210 95 3S -0.00013 0.00051 -0.00093 0.00013 -0.00089 96 3PX -0.00045 0.00143 -0.00533 0.00126 0.00255 97 3PY -0.00007 -0.00009 0.00099 0.00028 -0.00011 98 3PZ 0.00012 -0.00046 0.00338 -0.00075 -0.00089 99 4XX 0.00008 0.00003 -0.00018 -0.00001 0.00017 100 4YY -0.00001 -0.00008 0.00008 -0.00001 0.00000 101 4ZZ -0.00007 0.00005 0.00000 0.00002 -0.00011 102 4XY -0.00002 0.00006 0.00013 0.00002 -0.00005 103 4XZ -0.00004 0.00001 0.00013 -0.00001 0.00004 104 4YZ 0.00002 -0.00006 -0.00001 0.00001 0.00000 105 14 H 1S 0.00002 -0.00052 0.00099 -0.00004 -0.00026 106 2S 0.00017 -0.00082 0.00131 -0.00034 -0.00033 107 15 H 1S -0.00019 0.00008 -0.00047 0.00005 0.00012 108 2S -0.00039 0.00020 -0.00116 0.00027 0.00004 109 16 H 1S -0.00035 0.00062 0.00033 -0.00023 -0.00067 110 2S -0.00047 0.00051 0.00052 -0.00020 -0.00091 16 17 18 19 20 16 2 H 1S 0.21374 17 2S 0.16401 0.14098 18 3 H 1S -0.03501 -0.06190 0.21341 19 2S -0.05958 -0.06639 0.15853 0.13119 20 4 C 1S 0.01242 0.01457 0.01198 0.01418 2.05352 21 2S -0.02852 -0.03079 -0.02789 -0.03018 -0.06122 22 2PX 0.00104 0.00203 0.00798 0.02707 -0.00456 23 2PY 0.03458 0.06088 0.03405 0.05851 -0.00036 24 2PZ -0.02101 -0.04791 0.01788 0.03796 0.00228 25 3S -0.03961 -0.03509 -0.03240 -0.02840 -0.17669 26 3PX -0.00167 0.00211 -0.00194 0.01002 0.00415 27 3PY 0.01817 0.02257 0.01561 0.01907 -0.00868 28 3PZ -0.00857 -0.01962 0.00994 0.01553 -0.00266 29 4XX 0.00075 0.00136 0.00127 0.00228 -0.01189 30 4YY 0.00259 -0.00004 0.00276 0.00014 -0.01727 31 4ZZ 0.00098 0.00262 0.00026 0.00128 -0.01945 32 4XY -0.00462 -0.00472 0.00149 0.00201 -0.00201 33 4XZ -0.00062 -0.00078 0.00036 0.00118 -0.00324 34 4YZ -0.00808 -0.00850 0.00926 0.00932 0.00072 35 5 H 1S 0.02842 0.04792 -0.02646 -0.03028 -0.06041 36 2S 0.04782 0.06213 -0.03028 -0.03272 -0.01357 37 6 H 1S -0.02592 -0.03012 0.02842 0.04782 -0.05967 38 2S -0.03012 -0.03385 0.04792 0.06213 -0.01214 39 7 C 1S 0.00514 0.00330 0.00322 0.00148 -0.00077 40 2S -0.01084 -0.00762 -0.01070 -0.00607 0.00210 41 2PX -0.01768 -0.02168 -0.01330 -0.00293 0.00071 42 2PY -0.00190 -0.00524 0.00071 0.00173 0.00389 43 2PZ -0.00957 -0.00545 0.01809 0.02085 0.00145 44 3S -0.02578 -0.02035 -0.00295 0.00099 -0.00043 45 3PX -0.00616 -0.00864 -0.02054 -0.01191 0.00061 46 3PY -0.00369 -0.00477 0.00098 0.00062 0.00099 47 3PZ 0.00408 0.00652 0.00783 0.00749 0.00143 48 4XX 0.00332 0.00186 0.00128 -0.00014 -0.00030 49 4YY -0.00054 0.00006 -0.00152 -0.00127 -0.00037 50 4ZZ -0.00216 -0.00155 0.00057 0.00161 0.00055 51 4XY -0.00038 -0.00062 -0.00047 -0.00024 -0.00038 52 4XZ 0.00028 0.00071 -0.00210 -0.00123 0.00015 53 4YZ -0.00020 -0.00023 0.00025 0.00041 0.00002 54 8 H 1S -0.01413 -0.01094 0.00212 0.00969 0.00319 55 2S -0.01153 -0.00872 0.00486 0.01213 0.00314 56 9 H 1S -0.00377 -0.00004 -0.00744 -0.00628 -0.00222 57 2S 0.00101 0.00348 -0.00371 -0.00504 -0.00190 58 10 C 1S -0.00227 -0.00176 0.00121 0.00150 -0.00076 59 2S 0.00716 0.00867 -0.00490 -0.00510 0.00173 60 2PX -0.00651 0.00261 -0.02269 -0.01161 0.00843 61 2PY -0.00532 -0.00174 -0.00095 -0.00116 0.00179 62 2PZ 0.01386 0.00725 0.01326 -0.00544 -0.00471 63 3S 0.00577 0.00377 -0.00687 -0.00596 0.00106 64 3PX -0.00733 -0.00078 -0.01789 -0.00643 0.00611 65 3PY -0.01461 -0.01257 0.00428 0.00565 0.00041 66 3PZ 0.01217 0.00601 0.00766 -0.00270 -0.00345 67 4XX -0.00075 -0.00106 -0.00047 -0.00030 -0.00027 68 4YY 0.00058 0.00074 -0.00028 -0.00033 -0.00007 69 4ZZ 0.00014 0.00016 0.00065 0.00086 0.00001 70 4XY 0.00013 0.00046 0.00056 0.00105 0.00021 71 4XZ 0.00013 0.00013 -0.00059 -0.00018 0.00009 72 4YZ -0.00063 -0.00113 -0.00016 0.00004 -0.00029 73 11 H 1S -0.00175 -0.00250 -0.00008 0.00583 -0.00024 74 2S -0.00723 -0.00831 0.00270 0.00926 -0.00033 75 12 C 1S -0.00027 -0.00052 0.00012 -0.00009 -0.00092 76 2S -0.00010 -0.00035 -0.00019 0.00093 0.00164 77 2PX 0.00637 0.01571 0.00082 0.01231 0.00923 78 2PY -0.00235 -0.00813 0.00293 0.00462 -0.00124 79 2PZ -0.00553 -0.01701 0.00086 -0.00505 -0.00618 80 3S 0.00785 0.00697 0.00624 0.00244 -0.00032 81 3PX 0.00665 0.01433 0.00422 0.00973 0.00732 82 3PY -0.01016 -0.01284 0.00523 0.00642 -0.00165 83 3PZ -0.00404 -0.01131 0.00408 -0.00184 -0.00608 84 4XX 0.00035 0.00044 0.00074 0.00060 -0.00055 85 4YY -0.00008 -0.00019 -0.00040 -0.00044 0.00000 86 4ZZ -0.00019 -0.00017 -0.00013 0.00001 -0.00011 87 4XY 0.00050 0.00013 0.00111 0.00074 -0.00019 88 4XZ 0.00015 0.00015 0.00018 0.00028 0.00019 89 4YZ -0.00087 -0.00080 -0.00081 -0.00003 0.00038 90 13 C 1S -0.00160 -0.00210 -0.00115 -0.00168 -0.00256 91 2S 0.00359 0.00411 0.00408 0.00486 0.00406 92 2PX 0.01481 0.02324 0.01331 0.00962 -0.00342 93 2PY -0.00644 -0.01025 -0.00644 -0.01000 0.00243 94 2PZ -0.00574 -0.00357 -0.00951 -0.01042 0.00485 95 3S 0.00757 0.00915 -0.00188 -0.00028 0.01325 96 3PX 0.01048 0.01492 0.01779 0.01435 0.00295 97 3PY 0.00059 -0.00133 0.00157 -0.00089 -0.00058 98 3PZ -0.00979 -0.00913 -0.00401 -0.00345 0.00093 99 4XX -0.00052 -0.00121 0.00037 0.00007 -0.00164 100 4YY -0.00035 -0.00060 -0.00028 -0.00052 0.00014 101 4ZZ 0.00076 0.00157 0.00012 0.00035 0.00040 102 4XY 0.00029 0.00023 0.00027 0.00029 0.00022 103 4XZ -0.00005 -0.00005 0.00022 0.00051 0.00071 104 4YZ -0.00013 -0.00005 -0.00024 -0.00004 -0.00004 105 14 H 1S -0.00271 -0.00483 -0.00268 -0.00466 0.00347 106 2S -0.00612 -0.00825 -0.00589 -0.00714 0.00110 107 15 H 1S 0.00104 0.00193 0.00060 -0.00015 0.00040 108 2S 0.00456 0.00605 0.00115 -0.00087 0.00015 109 16 H 1S 0.00304 0.00761 0.00016 0.00109 0.00474 110 2S 0.00479 0.00897 -0.00139 -0.00003 0.00430 21 22 23 24 25 21 2S 0.31840 22 2PX 0.00942 0.33459 23 2PY -0.00294 0.00635 0.40949 24 2PZ -0.00574 0.02676 -0.00394 0.40273 25 3S 0.27902 -0.03083 0.03257 0.01010 0.26809 26 3PX -0.00263 0.22242 -0.01246 -0.02503 -0.03197 27 3PY 0.01920 -0.02152 0.14747 0.00052 0.03173 28 3PZ 0.00239 -0.03113 0.00387 0.16979 0.01402 29 4XX -0.01402 0.00009 0.00297 0.00534 -0.01144 30 4YY -0.00128 -0.00140 -0.01099 0.00035 -0.00140 31 4ZZ 0.00206 0.00165 0.01685 -0.00590 0.00418 32 4XY 0.00417 -0.00331 0.00471 0.00820 0.00577 33 4XZ 0.00690 0.00541 0.00611 0.00626 0.00648 34 4YZ -0.00157 0.00839 -0.00141 0.01830 -0.00181 35 5 H 1S 0.11797 -0.03311 0.12937 -0.22606 0.11142 36 2S 0.03667 -0.02901 0.10212 -0.19462 0.03450 37 6 H 1S 0.11512 0.11538 0.12865 0.19705 0.11092 38 2S 0.03320 0.10870 0.10309 0.17359 0.03357 39 7 C 1S 0.00170 -0.01028 -0.00135 0.00347 0.00222 40 2S -0.00229 0.02512 0.00317 -0.00944 -0.01074 41 2PX -0.00162 0.01728 0.02037 -0.00584 -0.00011 42 2PY -0.00679 0.01300 0.01671 -0.00478 -0.03111 43 2PZ -0.00118 0.00335 -0.01131 -0.00097 -0.01702 44 3S -0.00167 0.02967 -0.00246 -0.00404 -0.01231 45 3PX -0.00112 0.01912 0.02232 -0.01246 0.00143 46 3PY -0.00327 -0.00500 0.00002 0.00231 -0.01133 47 3PZ -0.00169 -0.00166 -0.00998 -0.00576 -0.01039 48 4XX 0.00053 -0.00921 0.00243 0.00274 0.00223 49 4YY 0.00082 -0.00046 -0.00150 0.00017 0.00200 50 4ZZ -0.00093 0.00567 0.00023 -0.00179 -0.00284 51 4XY 0.00057 -0.00220 -0.00098 0.00077 0.00072 52 4XZ -0.00021 0.00352 -0.00067 -0.00119 -0.00133 53 4YZ 0.00007 -0.00013 0.00062 -0.00008 0.00013 54 8 H 1S -0.00482 0.02941 0.00092 -0.00972 -0.02382 55 2S -0.00532 0.03191 0.00131 -0.00728 -0.02047 56 9 H 1S 0.00420 0.00163 -0.01141 -0.00036 0.01707 57 2S 0.00337 -0.01454 -0.01316 0.00531 0.01731 58 10 C 1S 0.00096 -0.00316 -0.00075 0.00047 0.00300 59 2S -0.00250 0.01060 0.00029 -0.00221 -0.00928 60 2PX -0.01795 0.09611 -0.00687 -0.02817 -0.04311 61 2PY -0.00226 0.01810 -0.00461 -0.00305 -0.00821 62 2PZ 0.01128 -0.06985 0.01028 0.01971 0.02168 63 3S 0.00218 0.01195 0.01207 -0.00126 -0.00116 64 3PX -0.01143 0.08472 -0.00569 -0.02741 -0.02660 65 3PY 0.00017 0.02463 -0.00242 0.00356 -0.00499 66 3PZ 0.00839 -0.05709 0.01269 0.01351 0.02146 67 4XX 0.00038 -0.00127 0.00087 0.00003 0.00062 68 4YY 0.00014 0.00046 -0.00069 0.00022 0.00077 69 4ZZ -0.00017 0.00113 -0.00034 -0.00048 -0.00078 70 4XY -0.00062 0.00004 -0.00096 0.00042 -0.00131 71 4XZ -0.00018 0.00077 0.00037 -0.00019 -0.00065 72 4YZ 0.00063 0.00004 0.00096 0.00003 0.00173 73 11 H 1S 0.00010 0.00214 0.00043 -0.00029 0.00196 74 2S 0.00017 0.00754 0.00329 -0.00044 0.00311 75 12 C 1S 0.00093 -0.00579 -0.00006 -0.00133 0.00166 76 2S -0.00296 0.02106 -0.00110 0.00370 -0.00184 77 2PX -0.02276 0.03151 -0.01311 0.00207 -0.03878 78 2PY 0.00163 -0.00074 0.00415 0.00472 0.00787 79 2PZ 0.01403 -0.00006 0.01318 0.00063 0.04003 80 3S -0.00152 -0.01163 0.00766 0.01642 0.00627 81 3PX -0.01866 0.02340 -0.01230 0.00060 -0.03451 82 3PY 0.00412 0.00784 0.00608 0.01412 0.00533 83 3PZ 0.01165 -0.01720 0.01606 0.01048 0.02740 84 4XX 0.00051 -0.00679 0.00077 0.00205 0.00090 85 4YY -0.00014 0.00301 -0.00063 -0.00020 -0.00117 86 4ZZ -0.00020 0.00346 -0.00028 -0.00160 -0.00029 87 4XY 0.00035 -0.00409 0.00062 0.00177 0.00123 88 4XZ -0.00053 -0.00004 0.00006 0.00076 -0.00033 89 4YZ -0.00050 0.00560 -0.00075 -0.00159 -0.00078 90 13 C 1S 0.00380 0.00790 0.00158 -0.00110 0.01431 91 2S -0.01425 -0.01084 -0.00545 0.00357 -0.01601 92 2PX 0.00235 -0.13039 0.01919 0.04156 -0.00078 93 2PY 0.00005 0.03559 -0.01603 -0.00996 -0.02205 94 2PZ -0.00956 0.06608 -0.01425 -0.04678 -0.00704 95 3S -0.01550 -0.01896 -0.01333 -0.01478 -0.01693 96 3PX -0.00439 -0.09265 0.01676 0.04525 -0.00442 97 3PY -0.00233 0.02060 -0.00174 -0.00274 -0.01023 98 3PZ -0.00296 0.05814 -0.00876 -0.02357 -0.00329 99 4XX 0.00343 -0.00496 0.00433 0.00374 0.00551 100 4YY -0.00094 0.00098 -0.00240 0.00052 -0.00241 101 4ZZ -0.00184 0.00129 -0.00054 -0.00301 -0.00225 102 4XY -0.00089 0.00369 0.00078 -0.00144 -0.00076 103 4XZ -0.00175 0.00347 -0.00173 0.00111 -0.00200 104 4YZ 0.00045 -0.00019 -0.00035 0.00038 0.00024 105 14 H 1S -0.00530 0.01322 -0.01492 -0.00141 -0.02106 106 2S 0.00024 0.01572 -0.01229 -0.00129 -0.01269 107 15 H 1S -0.00059 -0.00706 -0.00015 0.00176 -0.00442 108 2S -0.00195 -0.01674 0.00182 -0.00234 -0.00579 109 16 H 1S -0.01355 0.00942 -0.00559 -0.01723 -0.01158 110 2S -0.01194 0.01759 -0.00353 -0.02004 -0.01230 26 27 28 29 30 26 3PX 0.15515 27 3PY -0.02195 0.05868 28 3PZ -0.04069 0.00548 0.07838 29 4XX -0.00030 -0.00017 0.00225 0.00097 30 4YY -0.00067 -0.00345 0.00016 0.00004 0.00063 31 4ZZ 0.00096 0.00611 -0.00243 0.00006 -0.00033 32 4XY -0.00295 0.00254 0.00363 -0.00023 -0.00011 33 4XZ 0.00250 0.00251 0.00214 -0.00020 -0.00017 34 4YZ 0.00362 -0.00123 0.00701 0.00036 0.00003 35 5 H 1S -0.00672 0.05532 -0.08931 -0.00710 -0.00364 36 2S -0.00359 0.03974 -0.07810 -0.00336 -0.00277 37 6 H 1S 0.04792 0.04804 0.07406 -0.00149 -0.00379 38 2S 0.05001 0.03361 0.06248 0.00138 -0.00289 39 7 C 1S -0.00842 0.00013 0.00314 -0.00010 0.00025 40 2S 0.02326 0.00067 -0.00860 0.00020 -0.00027 41 2PX 0.02867 0.00560 -0.02173 -0.00201 -0.00029 42 2PY 0.01577 0.01432 -0.00651 0.00001 -0.00016 43 2PZ -0.00377 -0.00078 0.00104 0.00153 0.00001 44 3S 0.02613 -0.00149 -0.00598 0.00004 -0.00013 45 3PX 0.02602 0.00733 -0.01976 -0.00185 -0.00045 46 3PY -0.00057 0.00295 0.00084 0.00011 0.00007 47 3PZ -0.00575 -0.00246 0.00068 0.00130 0.00012 48 4XX -0.00724 0.00226 0.00269 -0.00012 0.00008 49 4YY -0.00038 -0.00112 0.00012 0.00000 -0.00001 50 4ZZ 0.00457 -0.00039 -0.00197 0.00009 -0.00007 51 4XY -0.00124 -0.00031 0.00028 -0.00003 0.00002 52 4XZ 0.00268 -0.00049 -0.00097 0.00005 -0.00004 53 4YZ -0.00022 0.00040 -0.00004 -0.00003 -0.00002 54 8 H 1S 0.02464 0.00136 -0.01134 0.00073 -0.00035 55 2S 0.02486 -0.00061 -0.00980 0.00072 -0.00047 56 9 H 1S -0.00005 -0.01004 0.00035 -0.00001 0.00002 57 2S -0.01304 -0.00941 0.00568 0.00024 0.00017 58 10 C 1S -0.00159 -0.00112 0.00112 -0.00019 -0.00014 59 2S 0.00672 0.00231 -0.00095 0.00045 0.00021 60 2PX 0.08120 -0.01737 -0.02879 0.00223 -0.00093 61 2PY 0.01574 -0.00312 -0.00965 0.00032 0.00038 62 2PZ -0.06069 0.01997 0.02770 -0.00105 0.00077 63 3S 0.00821 0.01035 -0.00477 -0.00084 0.00025 64 3PX 0.06983 -0.01450 -0.02843 0.00094 -0.00080 65 3PY 0.01867 -0.00137 -0.00468 -0.00021 0.00013 66 3PZ -0.04734 0.01515 0.01741 -0.00102 0.00040 67 4XX -0.00024 0.00044 -0.00029 -0.00011 -0.00001 68 4YY 0.00007 -0.00070 0.00013 0.00005 -0.00001 69 4ZZ 0.00056 -0.00020 -0.00016 0.00005 -0.00001 70 4XY -0.00004 -0.00087 0.00009 0.00025 -0.00004 71 4XZ 0.00067 0.00022 -0.00024 0.00001 -0.00002 72 4YZ 0.00031 0.00064 -0.00063 -0.00021 -0.00001 73 11 H 1S 0.00207 -0.00099 -0.00257 -0.00017 -0.00019 74 2S 0.00690 -0.00063 -0.00482 -0.00033 -0.00039 75 12 C 1S -0.00638 0.00074 -0.00092 -0.00053 -0.00001 76 2S 0.01554 -0.00435 -0.00300 0.00065 -0.00027 77 2PX 0.02559 -0.02216 -0.00592 0.00651 -0.00136 78 2PY -0.00123 0.00146 0.00439 -0.00065 -0.00048 79 2PZ 0.00021 0.01424 -0.00714 -0.00409 0.00008 80 3S -0.01255 0.00112 0.01137 0.00085 -0.00014 81 3PX 0.01630 -0.01570 -0.00067 0.00454 -0.00058 82 3PY 0.00456 0.00395 0.00472 -0.00067 -0.00016 83 3PZ -0.01451 0.01510 0.00501 -0.00287 0.00025 84 4XX -0.00500 0.00040 0.00208 0.00018 -0.00003 85 4YY 0.00212 0.00025 -0.00067 -0.00007 0.00008 86 4ZZ 0.00269 -0.00058 -0.00097 -0.00010 -0.00002 87 4XY -0.00347 0.00080 0.00134 0.00004 0.00002 88 4XZ 0.00001 -0.00042 0.00051 0.00008 -0.00004 89 4YZ 0.00462 -0.00091 -0.00219 -0.00004 -0.00003 90 13 C 1S -0.00087 0.00482 0.00024 -0.00118 -0.00024 91 2S -0.00188 -0.00912 0.00163 0.00263 -0.00046 92 2PX -0.09836 0.00744 0.04483 0.00481 -0.00048 93 2PY 0.02488 0.00849 -0.01117 -0.00242 0.00228 94 2PZ 0.05702 -0.01483 -0.02887 -0.00326 -0.00002 95 3S -0.00537 -0.01274 -0.00638 0.00248 -0.00042 96 3PX -0.07297 0.00634 0.03906 0.00426 -0.00043 97 3PY 0.01329 0.00387 -0.00370 -0.00074 0.00084 98 3PZ 0.04671 -0.00842 -0.01946 -0.00213 0.00005 99 4XX -0.00428 0.00282 0.00231 -0.00034 -0.00004 100 4YY 0.00082 -0.00016 -0.00028 0.00001 0.00017 101 4ZZ 0.00140 -0.00159 -0.00104 0.00021 -0.00008 102 4XY 0.00259 0.00013 -0.00129 -0.00001 -0.00002 103 4XZ 0.00254 -0.00150 0.00007 0.00015 -0.00002 104 4YZ -0.00023 -0.00008 0.00002 0.00007 0.00000 105 14 H 1S 0.01105 0.00161 -0.00475 -0.00020 0.00138 106 2S 0.01225 0.00401 -0.00582 -0.00105 0.00131 107 15 H 1S -0.00599 -0.00100 0.00698 0.00003 0.00004 108 2S -0.01280 0.00008 0.00775 0.00022 -0.00001 109 16 H 1S 0.01377 -0.01492 -0.00634 0.00098 -0.00082 110 2S 0.01735 -0.01186 -0.00787 0.00058 -0.00069 31 32 33 34 35 31 4ZZ 0.00100 32 4XY 0.00014 0.00077 33 4XZ 0.00024 0.00031 0.00045 34 4YZ -0.00031 0.00029 0.00032 0.00153 35 5 H 1S 0.00958 -0.00123 0.00070 -0.01282 0.21341 36 2S 0.00718 -0.00266 -0.00109 -0.01156 0.15853 37 6 H 1S 0.00410 0.00668 0.00914 0.01110 -0.03501 38 2S 0.00249 0.00518 0.00655 0.01121 -0.06190 39 7 C 1S -0.00024 -0.00049 -0.00004 0.00008 -0.00115 40 2S 0.00061 0.00059 0.00019 -0.00018 0.00408 41 2PX 0.00132 0.00705 0.00132 -0.00217 0.01331 42 2PY 0.00104 0.00235 0.00025 -0.00072 0.00644 43 2PZ -0.00022 -0.00378 -0.00099 0.00210 -0.00951 44 3S 0.00051 0.00093 0.00013 0.00089 -0.00188 45 3PX 0.00143 0.00533 0.00126 -0.00255 0.01779 46 3PY 0.00009 0.00099 -0.00028 -0.00011 -0.00157 47 3PZ -0.00046 -0.00338 -0.00075 0.00089 -0.00401 48 4XX 0.00003 0.00018 -0.00001 -0.00017 0.00037 49 4YY -0.00008 -0.00008 -0.00001 0.00000 -0.00028 50 4ZZ 0.00005 0.00000 0.00002 0.00011 0.00012 51 4XY -0.00006 0.00013 -0.00002 -0.00005 -0.00027 52 4XZ 0.00001 -0.00013 -0.00001 -0.00004 0.00022 53 4YZ 0.00006 -0.00001 -0.00001 0.00000 0.00024 54 8 H 1S 0.00062 -0.00034 -0.00023 0.00067 0.00016 55 2S 0.00051 -0.00052 -0.00020 0.00091 -0.00139 56 9 H 1S -0.00052 -0.00099 -0.00004 0.00026 -0.00268 57 2S -0.00082 -0.00131 -0.00034 0.00033 -0.00588 58 10 C 1S -0.00018 0.00011 -0.00010 -0.00002 0.00012 59 2S 0.00016 -0.00079 0.00015 0.00001 -0.00019 60 2PX -0.00024 -0.00063 0.00040 0.00016 0.00082 61 2PY -0.00005 0.00011 0.00036 0.00040 -0.00293 62 2PZ 0.00027 -0.00051 -0.00027 -0.00023 0.00086 63 3S 0.00059 0.00117 0.00118 -0.00075 0.00624 64 3PX 0.00005 -0.00007 0.00063 -0.00012 0.00422 65 3PY 0.00004 0.00078 0.00060 0.00102 -0.00523 66 3PZ 0.00031 0.00047 0.00002 -0.00079 0.00408 67 4XX 0.00004 0.00033 0.00003 -0.00012 0.00074 68 4YY -0.00005 -0.00013 0.00001 0.00004 -0.00040 69 4ZZ 0.00000 -0.00017 -0.00005 0.00007 -0.00013 70 4XY -0.00012 -0.00025 -0.00006 0.00012 -0.00111 71 4XZ 0.00003 0.00002 0.00000 -0.00003 0.00018 72 4YZ 0.00007 0.00036 0.00009 -0.00012 0.00081 73 11 H 1S 0.00008 0.00047 0.00005 -0.00012 0.00060 74 2S 0.00020 0.00116 0.00027 -0.00004 0.00115 75 12 C 1S -0.00013 -0.00015 -0.00039 -0.00017 0.00121 76 2S -0.00026 0.00038 0.00102 0.00031 -0.00490 77 2PX -0.00277 -0.00541 -0.00065 0.00223 -0.02269 78 2PY -0.00010 0.00134 0.00062 -0.00033 0.00095 79 2PZ 0.00097 0.00528 0.00185 -0.00193 0.01326 80 3S -0.00009 -0.00025 0.00055 0.00061 -0.00687 81 3PX -0.00171 -0.00491 -0.00095 0.00209 -0.01789 82 3PY 0.00014 0.00180 0.00092 0.00063 -0.00428 83 3PZ 0.00104 0.00365 0.00110 -0.00090 0.00766 84 4XX -0.00007 -0.00010 -0.00011 0.00003 -0.00047 85 4YY 0.00000 0.00001 0.00008 0.00003 -0.00028 86 4ZZ 0.00010 0.00002 -0.00005 -0.00001 0.00065 87 4XY -0.00006 -0.00006 0.00001 0.00004 -0.00056 88 4XZ 0.00000 -0.00002 -0.00005 0.00005 -0.00059 89 4YZ -0.00002 0.00009 0.00007 -0.00001 0.00016 90 13 C 1S 0.00012 0.00107 0.00073 -0.00035 0.00322 91 2S -0.00122 -0.00259 -0.00185 0.00098 -0.01070 92 2PX -0.00081 -0.00464 -0.00330 0.00175 -0.01330 93 2PY -0.00039 -0.00003 0.00138 0.00003 -0.00071 94 2PZ 0.00248 0.00109 -0.00237 -0.00109 0.01809 95 3S -0.00143 -0.00318 -0.00234 -0.00022 -0.00295 96 3PX -0.00109 -0.00343 -0.00186 0.00223 -0.02054 97 3PY 0.00004 -0.00033 0.00059 0.00035 -0.00098 98 3PZ 0.00124 0.00132 -0.00034 -0.00018 0.00783 99 4XX 0.00020 0.00058 0.00024 -0.00009 0.00128 100 4YY -0.00015 -0.00006 0.00004 0.00006 -0.00152 101 4ZZ 0.00005 -0.00032 -0.00025 0.00000 0.00057 102 4XY 0.00005 -0.00001 0.00009 -0.00002 0.00047 103 4XZ -0.00009 -0.00012 -0.00006 0.00017 -0.00210 104 4YZ -0.00009 0.00000 0.00010 -0.00001 -0.00025 105 14 H 1S -0.00106 -0.00117 0.00026 0.00050 -0.00744 106 2S -0.00064 0.00020 0.00086 0.00005 -0.00371 107 15 H 1S 0.00041 -0.00032 -0.00040 0.00018 -0.00008 108 2S 0.00054 -0.00093 -0.00103 -0.00003 0.00270 109 16 H 1S 0.00079 -0.00178 -0.00308 0.00029 0.00212 110 2S 0.00099 -0.00153 -0.00236 0.00001 0.00487 36 37 38 39 40 36 2S 0.13119 37 6 H 1S -0.05958 0.21374 38 2S -0.06639 0.16401 0.14098 39 7 C 1S -0.00168 -0.00160 -0.00210 2.05425 40 2S 0.00486 0.00359 0.00411 -0.06205 0.32094 41 2PX 0.00962 0.01481 0.02324 0.00349 -0.00576 42 2PY 0.01000 0.00644 0.01025 -0.00010 0.00101 43 2PZ -0.01042 -0.00574 -0.00357 -0.00104 0.00086 44 3S -0.00028 0.00757 0.00915 -0.18607 0.29398 45 3PX 0.01435 0.01048 0.01493 -0.00864 0.01665 46 3PY 0.00089 -0.00059 0.00133 -0.00233 -0.00392 47 3PZ -0.00345 -0.00979 -0.00913 -0.00057 0.00367 48 4XX 0.00007 -0.00052 -0.00121 -0.01206 -0.01324 49 4YY -0.00052 -0.00035 -0.00060 -0.01917 0.00196 50 4ZZ 0.00035 0.00076 0.00157 -0.01741 -0.00176 51 4XY -0.00029 -0.00029 -0.00023 0.00079 -0.00222 52 4XZ 0.00051 -0.00005 -0.00005 -0.00360 0.00789 53 4YZ 0.00004 0.00013 0.00005 -0.00173 0.00353 54 8 H 1S 0.00109 0.00304 0.00761 -0.05966 0.11701 55 2S -0.00003 0.00479 0.00897 -0.01049 0.03262 56 9 H 1S -0.00466 -0.00271 -0.00483 -0.05938 0.11538 57 2S -0.00714 -0.00612 -0.00825 -0.01254 0.03272 58 10 C 1S -0.00009 -0.00027 -0.00052 0.01817 -0.03454 59 2S 0.00093 -0.00010 -0.00035 -0.03682 0.06407 60 2PX 0.01231 0.00637 0.01571 -0.06058 0.12265 61 2PY -0.00462 0.00235 0.00813 0.04019 -0.08079 62 2PZ -0.00505 -0.00553 -0.01701 -0.04201 0.08138 63 3S 0.00244 0.00785 0.00697 0.00356 0.01329 64 3PX 0.00973 0.00665 0.01433 -0.01154 0.03480 65 3PY -0.00642 0.01016 0.01284 0.00628 -0.01621 66 3PZ -0.00184 -0.00404 -0.01131 0.00225 0.00320 67 4XX 0.00060 0.00035 0.00044 -0.00121 0.00191 68 4YY -0.00044 -0.00008 -0.00019 0.00068 -0.00234 69 4ZZ 0.00001 -0.00019 -0.00017 -0.00017 -0.00038 70 4XY -0.00074 -0.00050 -0.00013 0.00381 -0.00714 71 4XZ 0.00028 0.00015 0.00015 -0.00305 0.00548 72 4YZ 0.00003 0.00087 0.00080 0.00358 -0.00677 73 11 H 1S -0.00016 0.00104 0.00193 0.01353 -0.02984 74 2S -0.00087 0.00456 0.00605 0.01871 -0.03661 75 12 C 1S 0.00150 -0.00227 -0.00176 -0.00373 0.00794 76 2S -0.00510 0.00716 0.00867 0.00846 -0.01832 77 2PX -0.01161 -0.00651 0.00261 0.00094 -0.00153 78 2PY 0.00116 0.00532 0.00174 -0.01232 0.03020 79 2PZ -0.00544 0.01386 0.00725 0.00758 -0.01778 80 3S -0.00596 0.00577 0.00377 0.00340 -0.01503 81 3PX -0.00643 -0.00733 -0.00078 -0.00432 0.00580 82 3PY -0.00565 0.01461 0.01257 -0.00516 0.01224 83 3PZ -0.00270 0.01217 0.00601 -0.00131 -0.00224 84 4XX -0.00030 -0.00075 -0.00106 0.00017 -0.00035 85 4YY -0.00033 0.00058 0.00074 -0.00089 0.00193 86 4ZZ 0.00086 0.00014 0.00016 -0.00051 0.00117 87 4XY -0.00105 -0.00013 -0.00046 0.00189 -0.00394 88 4XZ -0.00018 0.00013 0.00013 -0.00008 0.00032 89 4YZ -0.00004 0.00063 0.00113 0.00115 -0.00226 90 13 C 1S 0.00148 0.00514 0.00330 -0.00349 0.00574 91 2S -0.00607 -0.01084 -0.00762 0.00574 -0.01368 92 2PX -0.00293 -0.01768 -0.02168 0.00506 -0.01288 93 2PY -0.00173 0.00190 0.00524 -0.00997 0.02257 94 2PZ 0.02085 -0.00957 -0.00545 -0.00413 0.00707 95 3S 0.00099 -0.02578 -0.02035 0.01901 -0.02762 96 3PX -0.01191 -0.00616 -0.00864 0.00537 -0.01183 97 3PY -0.00062 0.00369 0.00477 -0.00662 0.00799 98 3PZ 0.00749 0.00408 0.00652 -0.00257 0.00503 99 4XX -0.00014 0.00332 0.00186 -0.00011 -0.00052 100 4YY -0.00127 -0.00054 0.00006 -0.00063 0.00058 101 4ZZ 0.00161 -0.00216 -0.00155 -0.00023 -0.00003 102 4XY 0.00024 0.00037 0.00062 0.00037 -0.00075 103 4XZ -0.00123 0.00028 0.00071 0.00001 0.00023 104 4YZ -0.00041 0.00020 0.00023 0.00028 -0.00044 105 14 H 1S -0.00628 -0.00377 -0.00004 -0.00330 0.00735 106 2S -0.00504 0.00101 0.00348 -0.00460 0.01134 107 15 H 1S 0.00583 -0.00175 -0.00250 -0.00815 0.01813 108 2S 0.00926 -0.00722 -0.00831 -0.01260 0.02654 109 16 H 1S 0.00969 -0.01413 -0.01094 0.00100 -0.00400 110 2S 0.01214 -0.01153 -0.00872 -0.00553 0.00771 41 42 43 44 45 41 2PX 0.34491 42 2PY -0.01981 0.41157 43 2PZ 0.04199 0.00804 0.39499 44 3S -0.00578 0.02496 -0.01285 0.29360 45 3PX 0.21362 0.01047 -0.03275 0.01442 0.14698 46 3PY -0.01110 0.15865 -0.00481 0.00878 0.00110 47 3PZ -0.02560 -0.01135 0.17887 -0.00704 -0.04350 48 4XX -0.00717 0.00468 -0.00165 -0.01168 -0.00450 49 4YY 0.00211 -0.02169 -0.00487 0.00237 0.00089 50 4ZZ 0.01053 0.01175 0.01223 -0.00049 0.00552 51 4XY 0.00869 -0.00208 0.00474 -0.00233 0.00434 52 4XZ -0.00226 0.00646 0.00233 0.00681 -0.00061 53 4YZ 0.00377 -0.00303 0.01286 0.00270 0.00056 54 8 H 1S 0.08718 0.09674 0.23032 0.10621 0.03403 55 2S 0.07589 0.08705 0.19209 0.02521 0.02684 56 9 H 1S 0.01431 -0.26258 -0.03177 0.09514 0.00565 57 2S -0.00327 -0.22957 -0.02954 0.01885 -0.00969 58 10 C 1S 0.05262 -0.04313 0.04335 -0.01283 0.01340 59 2S -0.11175 0.08787 -0.08894 0.04326 -0.03708 60 2PX 0.02711 0.14311 -0.20081 0.14687 0.05441 61 2PY 0.13618 -0.06557 0.08626 -0.06679 0.06435 62 2PZ -0.23471 0.07483 -0.01432 0.09529 -0.13950 63 3S -0.03144 0.07274 -0.05535 -0.00901 0.00838 64 3PX 0.08927 0.04351 -0.08567 0.04150 0.07208 65 3PY 0.06381 -0.00186 0.02825 -0.00702 0.03493 66 3PZ -0.09102 -0.00821 0.02808 0.00072 -0.06042 67 4XX 0.00893 0.00381 -0.00404 0.00269 0.00635 68 4YY 0.00042 -0.01359 0.00063 -0.00283 -0.00085 69 4ZZ -0.00080 0.00212 0.01098 -0.00104 -0.00210 70 4XY 0.00202 0.00025 0.00879 -0.00886 -0.00037 71 4XZ -0.00164 0.00700 0.00133 0.00402 0.00000 72 4YZ 0.00856 0.00031 0.00073 -0.00889 0.00614 73 11 H 1S 0.03036 -0.00670 0.03096 -0.05976 0.02197 74 2S 0.07192 -0.01065 0.06429 -0.06334 0.04082 75 12 C 1S -0.00747 0.01273 -0.00266 0.01026 -0.00404 76 2S 0.02305 -0.03052 0.00966 -0.02714 0.01253 77 2PX 0.00014 -0.00273 0.01512 -0.03810 -0.00316 78 2PY -0.03037 0.03517 -0.01641 0.02681 -0.01658 79 2PZ 0.02216 -0.01219 -0.00584 -0.06091 0.03661 80 3S -0.03559 -0.07140 -0.02186 -0.01323 -0.02712 81 3PX -0.04159 0.00941 0.00318 0.00002 -0.03214 82 3PY 0.00432 0.04053 -0.01186 0.01431 0.00731 83 3PZ -0.01325 0.00990 -0.02636 -0.01139 0.00568 84 4XX -0.00345 -0.00074 0.00162 -0.00051 -0.00321 85 4YY -0.00071 0.00455 -0.00260 0.00194 0.00106 86 4ZZ 0.00094 0.00122 -0.00117 0.00260 0.00045 87 4XY -0.00283 -0.00604 0.00780 -0.00647 -0.00284 88 4XZ -0.00156 0.00039 -0.00036 0.00064 -0.00136 89 4YZ 0.01061 -0.00268 -0.00091 -0.00441 0.00754 90 13 C 1S 0.00506 0.00997 -0.00413 0.01901 0.00537 91 2S -0.01288 -0.02257 0.00707 -0.02762 -0.01183 92 2PX -0.09866 -0.02436 0.04288 0.01086 -0.09211 93 2PY 0.02437 0.03188 -0.01224 0.05328 0.02436 94 2PZ 0.04288 0.01224 -0.05981 0.03902 0.03352 95 3S 0.01086 -0.05328 0.03902 -0.05167 -0.00215 96 3PX -0.09211 -0.02436 0.03352 -0.00215 -0.07934 97 3PY -0.00694 0.00425 -0.02175 0.02148 0.00058 98 3PZ 0.03981 0.00916 -0.05149 0.02059 0.03417 99 4XX 0.00059 -0.00014 -0.00149 -0.00071 0.00095 100 4YY 0.00251 0.00149 0.00076 0.00126 0.00202 101 4ZZ -0.00217 -0.00083 -0.00101 0.00128 -0.00244 102 4XY 0.00074 -0.00142 0.00113 -0.00207 0.00088 103 4XZ -0.00071 -0.00021 -0.00025 0.00019 -0.00074 104 4YZ 0.00139 -0.00084 0.00026 -0.00163 0.00101 105 14 H 1S 0.01157 0.01058 0.00243 0.01846 0.01098 106 2S 0.02855 0.02339 0.00136 0.02273 0.02417 107 15 H 1S -0.02851 0.01807 -0.01343 0.04806 -0.02639 108 2S -0.05852 0.04028 -0.02439 0.05791 -0.04277 109 16 H 1S -0.00638 -0.00619 -0.01384 0.00817 -0.01122 110 2S -0.01116 0.01257 -0.00763 0.02267 -0.01321 46 47 48 49 50 46 3PY 0.06339 47 3PZ -0.00835 0.09032 48 4XX 0.00201 -0.00047 0.00137 49 4YY -0.00799 -0.00128 -0.00038 0.00173 50 4ZZ 0.00401 0.00398 -0.00011 -0.00073 0.00147 51 4XY -0.00089 0.00095 -0.00006 -0.00008 0.00040 52 4XZ 0.00213 0.00138 -0.00025 -0.00044 0.00037 53 4YZ -0.00153 0.00527 -0.00016 -0.00007 0.00035 54 8 H 1S 0.03031 0.09268 -0.00623 -0.00700 0.01231 55 2S 0.02788 0.07536 -0.00280 -0.00782 0.01165 56 9 H 1S -0.10142 -0.00373 -0.00796 0.01615 -0.00894 57 2S -0.08637 -0.00150 -0.00408 0.01425 -0.00879 58 10 C 1S -0.01244 0.00694 -0.00157 0.00093 0.00040 59 2S 0.03229 -0.01769 0.00211 -0.00239 -0.00161 60 2PX 0.06017 -0.09682 -0.01114 -0.00013 0.00022 61 2PY -0.02122 0.03503 -0.00442 0.01218 -0.00064 62 2PZ 0.03451 0.01472 0.00516 0.00022 -0.01262 63 3S 0.02183 -0.01370 0.00321 -0.00303 0.00064 64 3PX 0.01623 -0.04934 -0.00749 0.00056 0.00337 65 3PY -0.00028 0.00695 -0.00234 0.00296 0.00111 66 3PZ -0.00277 0.02144 0.00463 0.00071 -0.00592 67 4XX 0.00150 -0.00369 -0.00015 -0.00026 0.00027 68 4YY -0.00518 0.00101 -0.00020 0.00099 -0.00052 69 4ZZ 0.00041 0.00483 0.00010 -0.00060 0.00059 70 4XY -0.00023 0.00462 0.00007 -0.00025 0.00060 71 4XZ 0.00230 0.00074 0.00003 -0.00059 0.00041 72 4YZ -0.00039 -0.00083 0.00040 -0.00028 0.00037 73 11 H 1S -0.00986 0.01380 0.00337 -0.00597 0.00689 74 2S -0.01188 0.02106 0.00213 -0.00582 0.00807 75 12 C 1S 0.00603 -0.00184 0.00050 -0.00213 0.00094 76 2S -0.01629 0.00489 -0.00126 0.00484 -0.00159 77 2PX -0.00596 0.02810 -0.00663 0.00161 0.00444 78 2PY 0.00552 -0.02156 0.00249 -0.01015 0.00281 79 2PZ -0.01263 -0.00698 0.00518 0.00102 -0.00400 80 3S -0.02664 -0.00242 0.00004 0.00715 -0.00612 81 3PX 0.00409 0.01799 -0.00413 0.00041 0.00213 82 3PY 0.01219 -0.01384 0.00106 -0.00455 0.00173 83 3PZ 0.00213 -0.01561 0.00437 -0.00045 -0.00360 84 4XX 0.00005 0.00130 0.00011 -0.00016 0.00002 85 4YY 0.00143 -0.00060 0.00001 -0.00005 0.00003 86 4ZZ 0.00083 -0.00182 -0.00006 -0.00031 0.00016 87 4XY -0.00292 0.00460 0.00039 0.00006 -0.00006 88 4XZ 0.00034 -0.00056 0.00000 -0.00011 0.00000 89 4YZ -0.00163 -0.00121 -0.00025 0.00006 0.00043 90 13 C 1S 0.00662 -0.00257 -0.00011 -0.00063 -0.00023 91 2S -0.00798 0.00503 -0.00052 0.00058 -0.00003 92 2PX 0.00694 0.03981 0.00059 0.00251 -0.00217 93 2PY 0.00425 -0.00916 0.00014 -0.00149 0.00083 94 2PZ 0.02175 -0.05149 -0.00149 0.00076 -0.00101 95 3S -0.02148 0.02059 -0.00071 0.00126 0.00128 96 3PX -0.00058 0.03417 0.00095 0.00202 -0.00244 97 3PY -0.00090 -0.00958 0.00024 -0.00008 -0.00072 98 3PZ 0.00958 -0.03802 -0.00148 0.00080 -0.00053 99 4XX -0.00024 -0.00148 0.00051 -0.00010 -0.00028 100 4YY 0.00008 0.00080 -0.00010 0.00018 0.00003 101 4ZZ 0.00072 -0.00053 -0.00028 0.00003 0.00010 102 4XY -0.00110 0.00076 -0.00004 0.00016 -0.00005 103 4XZ 0.00006 -0.00038 -0.00016 -0.00004 0.00007 104 4YZ -0.00087 0.00077 -0.00011 0.00015 0.00004 105 14 H 1S -0.00157 0.00234 -0.00032 -0.00005 0.00049 106 2S 0.00356 -0.00043 -0.00044 0.00010 0.00060 107 15 H 1S 0.01033 -0.01426 0.00004 -0.00244 -0.00008 108 2S 0.02166 -0.01621 0.00063 -0.00384 -0.00048 109 16 H 1S 0.01207 -0.01514 -0.00152 0.00057 -0.00019 110 2S 0.01651 -0.01167 -0.00146 -0.00103 0.00075 51 52 53 54 55 51 4XY 0.00043 52 4XZ -0.00008 0.00052 53 4YZ 0.00027 0.00009 0.00060 54 8 H 1S 0.00347 0.00592 0.00865 0.21517 55 2S 0.00383 0.00414 0.00674 0.16106 0.13734 56 9 H 1S -0.00008 -0.00179 0.00206 -0.03501 -0.05991 57 2S -0.00038 -0.00353 0.00055 -0.06226 -0.06732 58 10 C 1S 0.00358 -0.00367 0.00315 0.01063 0.01450 59 2S -0.00724 0.00659 -0.00627 -0.02592 -0.03256 60 2PX -0.00313 0.00262 -0.00767 -0.02753 -0.05102 61 2PY -0.00091 -0.00683 -0.00088 0.00807 -0.00739 62 2PZ -0.00834 -0.00116 -0.00097 -0.03077 -0.06667 63 3S -0.00426 0.00427 -0.00432 -0.01563 -0.01437 64 3PX 0.00082 0.00094 -0.00295 -0.00233 -0.00542 65 3PY 0.00000 -0.00191 -0.00007 0.01513 0.00639 66 3PZ -0.00238 -0.00179 0.00126 -0.01443 -0.02301 67 4XX 0.00032 -0.00003 0.00006 0.00139 0.00120 68 4YY -0.00006 -0.00038 0.00000 -0.00424 -0.00403 69 4ZZ 0.00028 0.00026 0.00046 0.00727 0.00737 70 4XY 0.00025 0.00009 0.00012 0.00344 0.00517 71 4XZ -0.00003 0.00051 0.00006 0.00487 0.00407 72 4YZ 0.00024 -0.00001 0.00008 0.00010 0.00239 73 11 H 1S 0.00288 0.00464 0.00144 0.02890 0.05360 74 2S 0.00473 0.00315 0.00340 0.05049 0.07172 75 12 C 1S 0.00074 0.00090 0.00054 0.00655 0.00670 76 2S -0.00135 -0.00165 -0.00100 -0.01087 -0.01086 77 2PX 0.00115 0.00214 -0.00207 0.01523 0.02043 78 2PY 0.00482 0.00234 0.00427 0.02014 0.03651 79 2PZ -0.00131 -0.00161 0.00153 -0.01888 -0.01520 80 3S -0.00245 -0.00308 -0.00174 -0.05049 -0.04944 81 3PX -0.00037 0.00171 -0.00201 0.00366 0.00496 82 3PY 0.00141 0.00097 0.00105 0.01220 0.01549 83 3PZ -0.00155 -0.00099 0.00018 -0.02296 -0.02265 84 4XX 0.00018 0.00000 0.00009 0.00031 0.00072 85 4YY -0.00031 0.00019 -0.00026 -0.00024 -0.00122 86 4ZZ 0.00016 0.00008 0.00017 0.00110 0.00174 87 4XY 0.00008 -0.00006 0.00026 0.00078 0.00149 88 4XZ 0.00005 0.00003 0.00005 0.00009 0.00066 89 4YZ 0.00025 0.00006 0.00002 0.00083 0.00202 90 13 C 1S -0.00037 0.00001 -0.00028 0.00100 -0.00553 91 2S 0.00075 0.00023 0.00044 -0.00400 0.00771 92 2PX -0.00074 -0.00071 -0.00139 -0.00638 -0.01116 93 2PY -0.00142 0.00021 -0.00084 0.00619 -0.01257 94 2PZ -0.00113 -0.00025 -0.00026 -0.01384 -0.00763 95 3S 0.00207 0.00019 0.00163 0.00817 0.02267 96 3PX -0.00088 -0.00074 -0.00101 -0.01122 -0.01321 97 3PY -0.00110 -0.00006 -0.00087 -0.01207 -0.01650 98 3PZ -0.00076 -0.00038 -0.00077 -0.01514 -0.01167 99 4XX 0.00004 -0.00016 0.00011 -0.00152 -0.00146 100 4YY -0.00016 -0.00004 -0.00015 0.00057 -0.00103 101 4ZZ 0.00005 0.00007 -0.00004 -0.00019 0.00075 102 4XY -0.00009 -0.00004 0.00001 -0.00018 -0.00022 103 4XZ 0.00004 0.00006 0.00003 0.00031 0.00098 104 4YZ 0.00001 -0.00003 -0.00009 -0.00023 -0.00047 105 14 H 1S -0.00084 0.00007 -0.00062 0.00404 -0.00582 106 2S -0.00103 -0.00015 -0.00075 0.00878 -0.00546 107 15 H 1S 0.00061 0.00024 0.00048 0.00196 0.00239 108 2S 0.00000 0.00094 0.00007 -0.00079 -0.00091 109 16 H 1S 0.00018 0.00031 0.00023 -0.00311 0.00805 110 2S 0.00022 0.00098 0.00047 0.00805 0.01451 56 57 58 59 60 56 9 H 1S 0.21453 57 2S 0.16450 0.14219 58 10 C 1S 0.01161 0.01245 2.05245 59 2S -0.02559 -0.02489 -0.06336 0.32858 60 2PX -0.02176 -0.04248 0.00155 0.00326 0.36527 61 2PY 0.03505 0.06568 0.00015 0.00174 0.00111 62 2PZ -0.00927 -0.00281 -0.00027 0.00577 0.03664 63 3S -0.03778 -0.03147 -0.15323 0.23833 -0.03324 64 3PX -0.00447 -0.01637 0.00976 -0.02621 0.17320 65 3PY 0.00275 0.00908 0.00250 -0.00964 0.01795 66 3PZ 0.00558 0.01269 0.00749 -0.01973 -0.05718 67 4XX -0.00171 -0.00284 -0.01428 -0.00972 0.00672 68 4YY 0.00854 0.00862 -0.01705 -0.00302 -0.00288 69 4ZZ -0.00322 -0.00360 -0.01615 -0.00557 -0.00723 70 4XY -0.00362 -0.00171 -0.00069 0.00078 -0.00567 71 4XZ -0.00325 -0.00445 -0.00443 0.00937 -0.00149 72 4YZ -0.00317 -0.00201 -0.00185 0.00300 -0.00950 73 11 H 1S -0.02411 -0.02775 -0.05944 0.11208 -0.13529 74 2S -0.02502 -0.02941 -0.01170 0.02423 -0.12273 75 12 C 1S -0.00920 -0.01228 0.01697 -0.03309 0.00359 76 2S 0.02082 0.02688 -0.03309 0.05724 -0.00669 77 2PX 0.00322 0.00957 0.00359 -0.00670 0.11813 78 2PY -0.03409 -0.06054 0.07879 -0.16253 0.00195 79 2PZ 0.00359 0.01186 -0.00509 0.00446 -0.09154 80 3S 0.04952 0.05511 -0.00764 0.03588 -0.00788 81 3PX -0.00265 0.00116 -0.00098 0.00915 0.08692 82 3PY -0.02765 -0.03569 0.01464 -0.04185 0.01016 83 3PZ -0.00546 -0.00206 -0.00611 0.01400 -0.04989 84 4XX -0.00029 -0.00015 0.00247 -0.00557 -0.00011 85 4YY -0.00161 -0.00150 -0.00700 0.01225 0.00086 86 4ZZ -0.00094 -0.00196 0.00274 -0.00626 0.00110 87 4XY 0.00148 0.00229 -0.00022 -0.00009 -0.01264 88 4XZ -0.00039 -0.00062 0.00059 -0.00153 0.00056 89 4YZ 0.00084 0.00049 -0.00025 0.00009 -0.00042 90 13 C 1S -0.00330 -0.00460 -0.00373 0.00846 0.00094 91 2S 0.00735 0.01134 0.00794 -0.01832 -0.00154 92 2PX 0.01157 0.02854 -0.00747 0.02305 0.00014 93 2PY -0.01058 -0.02339 -0.01273 0.03052 0.00273 94 2PZ 0.00243 0.00137 -0.00266 0.00966 0.01512 95 3S 0.01846 0.02273 0.01026 -0.02714 -0.03810 96 3PX 0.01098 0.02417 -0.00404 0.01253 -0.00316 97 3PY 0.00157 -0.00356 -0.00603 0.01629 0.00596 98 3PZ 0.00234 -0.00043 -0.00184 0.00489 0.02810 99 4XX -0.00032 -0.00044 0.00050 -0.00126 -0.00663 100 4YY -0.00005 0.00010 -0.00213 0.00484 0.00161 101 4ZZ 0.00049 0.00060 0.00094 -0.00159 0.00444 102 4XY 0.00084 0.00103 -0.00074 0.00135 -0.00115 103 4XZ 0.00007 -0.00015 0.00090 -0.00165 0.00214 104 4YZ 0.00062 0.00075 -0.00054 0.00100 0.00207 105 14 H 1S -0.00258 -0.00698 -0.00920 0.02082 0.00322 106 2S -0.00698 -0.01062 -0.01228 0.02688 0.00957 107 15 H 1S -0.00915 -0.01959 0.01266 -0.02693 0.01894 108 2S -0.02064 -0.02919 0.01496 -0.02731 0.03382 109 16 H 1S 0.00404 0.00878 0.00655 -0.01087 0.01523 110 2S -0.00582 -0.00546 0.00670 -0.01086 0.02043 61 62 63 64 65 61 2PY 0.41396 62 2PZ -0.00180 0.38780 63 3S 0.02071 -0.03491 0.21077 64 3PX 0.01946 -0.07430 -0.02171 0.11153 65 3PY 0.13158 -0.00596 0.00400 0.01782 0.04789 66 3PZ 0.00112 0.15696 -0.01949 -0.06183 -0.00611 67 4XX -0.00578 -0.00387 -0.00548 0.00474 -0.00067 68 4YY 0.01264 0.00116 -0.00227 -0.00069 0.00300 69 4ZZ -0.01003 -0.00433 -0.00299 -0.00267 -0.00302 70 4XY 0.00086 -0.01072 0.00193 -0.00028 -0.00043 71 4XZ -0.00897 -0.00384 0.00724 -0.00085 -0.00281 72 4YZ -0.00116 -0.01064 0.00675 -0.00142 -0.00037 73 11 H 1S -0.12394 -0.19265 0.11212 -0.03418 -0.04523 74 2S -0.11089 -0.18376 0.04908 -0.01929 -0.03693 75 12 C 1S -0.07879 -0.00509 -0.00764 -0.00098 -0.01464 76 2S 0.16253 0.00446 0.03588 0.00915 0.04185 77 2PX -0.00197 -0.09154 -0.00788 0.08692 -0.01017 78 2PY -0.31145 -0.00559 -0.13234 0.00972 -0.09281 79 2PZ 0.00559 0.08807 0.05928 -0.03704 -0.00032 80 3S 0.13234 0.05928 0.00195 -0.01266 0.02845 81 3PX -0.00973 -0.03704 -0.01266 0.04587 -0.00792 82 3PY -0.09281 0.00032 -0.02845 0.00792 -0.02349 83 3PZ -0.01456 0.07871 0.03323 -0.03558 -0.00341 84 4XX -0.00867 -0.00008 -0.00563 -0.00093 -0.00330 85 4YY 0.00543 0.00019 0.01146 -0.00035 0.00239 86 4ZZ -0.00933 -0.00181 -0.00653 0.00090 -0.00249 87 4XY -0.00140 -0.00002 0.00254 -0.00587 -0.00121 88 4XZ -0.00297 0.00015 -0.00347 0.00021 -0.00138 89 4YZ 0.00016 -0.01337 0.00394 0.00409 0.00063 90 13 C 1S 0.01232 0.00758 0.00340 -0.00432 0.00516 91 2S -0.03020 -0.01778 -0.01503 0.00580 -0.01224 92 2PX 0.03037 0.02216 -0.03558 -0.04160 -0.00432 93 2PY 0.03516 0.01219 0.07140 -0.00940 0.04053 94 2PZ 0.01641 -0.00584 -0.02186 0.00318 0.01186 95 3S -0.02680 -0.06092 -0.01323 0.00002 -0.01431 96 3PX 0.01658 0.03661 -0.02712 -0.03214 -0.00731 97 3PY 0.00551 0.01263 0.02664 -0.00409 0.01219 98 3PZ 0.02156 -0.00698 -0.00242 0.01799 0.01384 99 4XX -0.00249 0.00518 0.00004 -0.00413 -0.00106 100 4YY 0.01015 0.00102 0.00715 0.00041 0.00455 101 4ZZ -0.00281 -0.00400 -0.00612 0.00213 -0.00173 102 4XY 0.00483 0.00131 0.00245 0.00037 0.00141 103 4XZ -0.00234 -0.00161 -0.00308 0.00171 -0.00097 104 4YZ 0.00427 -0.00153 0.00174 0.00201 0.00105 105 14 H 1S 0.03409 0.00359 0.04952 -0.00265 0.02765 106 2S 0.06054 0.01186 0.05511 0.00116 0.03569 107 15 H 1S -0.04174 0.01225 -0.06063 -0.00338 -0.01247 108 2S -0.08443 0.03584 -0.06529 -0.00653 -0.02567 109 16 H 1S -0.02014 -0.01888 -0.05049 0.00366 -0.01220 110 2S -0.03651 -0.01520 -0.04944 0.00496 -0.01549 66 67 68 69 70 66 3PZ 0.08313 67 4XX -0.00220 0.00089 68 4YY 0.00180 -0.00021 0.00115 69 4ZZ -0.00069 0.00028 -0.00025 0.00094 70 4XY -0.00333 -0.00018 -0.00004 0.00039 0.00095 71 4XZ -0.00209 -0.00006 -0.00049 0.00030 0.00019 72 4YZ -0.00191 0.00008 -0.00020 0.00015 0.00041 73 11 H 1S -0.06162 -0.00148 -0.00492 0.00629 0.00780 74 2S -0.05254 0.00110 -0.00433 0.00716 0.00764 75 12 C 1S -0.00611 0.00247 -0.00700 0.00274 0.00022 76 2S 0.01400 -0.00557 0.01225 -0.00626 0.00009 77 2PX -0.04989 -0.00011 0.00086 0.00110 0.01264 78 2PY 0.01456 0.00867 -0.00543 0.00933 -0.00140 79 2PZ 0.07871 -0.00008 0.00019 -0.00181 0.00002 80 3S 0.03323 -0.00563 0.01146 -0.00653 -0.00254 81 3PX -0.03558 -0.00093 -0.00035 0.00090 0.00587 82 3PY 0.00341 0.00330 -0.00239 0.00249 -0.00121 83 3PZ 0.04972 0.00010 -0.00120 -0.00137 -0.00317 84 4XX 0.00010 0.00022 -0.00028 0.00037 0.00028 85 4YY -0.00120 -0.00028 -0.00019 -0.00028 -0.00009 86 4ZZ -0.00137 0.00037 -0.00028 0.00035 -0.00028 87 4XY 0.00317 -0.00028 0.00009 0.00028 0.00049 88 4XZ 0.00012 0.00000 0.00024 0.00006 -0.00007 89 4YZ -0.00488 0.00021 -0.00015 0.00009 0.00049 90 13 C 1S -0.00131 0.00017 -0.00089 -0.00051 -0.00189 91 2S -0.00224 -0.00035 0.00193 0.00117 0.00394 92 2PX -0.01325 -0.00345 -0.00071 0.00094 0.00283 93 2PY -0.00990 0.00074 -0.00455 -0.00122 -0.00604 94 2PZ -0.02636 0.00162 -0.00260 -0.00117 -0.00780 95 3S -0.01139 -0.00050 0.00194 0.00260 0.00647 96 3PX 0.00568 -0.00320 0.00106 0.00045 0.00284 97 3PY -0.00213 -0.00005 -0.00143 -0.00083 -0.00292 98 3PZ -0.01561 0.00130 -0.00060 -0.00182 -0.00461 99 4XX 0.00437 0.00011 0.00001 -0.00006 -0.00039 100 4YY -0.00045 -0.00016 -0.00005 -0.00031 -0.00006 101 4ZZ -0.00360 0.00002 0.00003 0.00016 0.00006 102 4XY 0.00155 -0.00018 0.00031 -0.00016 0.00008 103 4XZ -0.00099 0.00000 0.00019 0.00008 0.00006 104 4YZ -0.00018 -0.00009 0.00026 -0.00017 0.00026 105 14 H 1S -0.00546 -0.00029 -0.00161 -0.00094 -0.00148 106 2S -0.00206 -0.00015 -0.00150 -0.00196 -0.00229 107 15 H 1S -0.00511 0.00065 0.00239 0.00067 -0.00519 108 2S -0.00194 0.00147 -0.00100 0.00179 -0.00524 109 16 H 1S -0.02296 0.00031 -0.00024 0.00110 -0.00078 110 2S -0.02265 0.00072 -0.00122 0.00174 -0.00149 71 72 73 74 75 71 4XZ 0.00067 72 4YZ 0.00030 0.00115 73 11 H 1S 0.00896 0.01065 0.21730 74 2S 0.00653 0.01028 0.17733 0.16668 75 12 C 1S 0.00059 0.00025 0.01266 0.01496 2.05245 76 2S -0.00153 -0.00009 -0.02693 -0.02731 -0.06336 77 2PX 0.00056 0.00042 0.01894 0.03383 0.00155 78 2PY 0.00297 0.00016 0.04174 0.08443 -0.00015 79 2PZ 0.00015 0.01337 0.01225 0.03584 -0.00027 80 3S -0.00347 -0.00394 -0.06063 -0.06529 -0.15323 81 3PX 0.00021 -0.00409 -0.00338 -0.00653 0.00976 82 3PY 0.00138 0.00063 0.01247 0.02567 -0.00250 83 3PZ 0.00012 0.00488 -0.00511 -0.00194 0.00749 84 4XX 0.00000 -0.00021 0.00065 0.00147 -0.01428 85 4YY 0.00024 0.00015 0.00239 -0.00100 -0.01705 86 4ZZ 0.00006 -0.00009 0.00067 0.00179 -0.01615 87 4XY 0.00007 0.00049 0.00519 0.00524 0.00069 88 4XZ 0.00004 -0.00016 -0.00008 0.00042 -0.00443 89 4YZ 0.00016 0.00085 0.00742 0.00794 0.00185 90 13 C 1S -0.00008 -0.00115 -0.00815 -0.01260 0.01817 91 2S 0.00032 0.00226 0.01813 0.02654 -0.03454 92 2PX -0.00156 -0.01061 -0.02851 -0.05852 0.05262 93 2PY -0.00039 -0.00268 -0.01807 -0.04028 0.04312 94 2PZ -0.00036 0.00091 -0.01343 -0.02439 0.04335 95 3S 0.00064 0.00441 0.04806 0.05791 -0.01283 96 3PX -0.00136 -0.00754 -0.02639 -0.04277 0.01340 97 3PY -0.00034 -0.00163 -0.01033 -0.02166 0.01244 98 3PZ -0.00056 0.00121 -0.01426 -0.01621 0.00694 99 4XX 0.00000 0.00025 0.00004 0.00063 -0.00157 100 4YY -0.00011 -0.00006 -0.00244 -0.00384 0.00093 101 4ZZ 0.00000 -0.00043 -0.00008 -0.00048 0.00040 102 4XY -0.00005 0.00025 -0.00061 0.00000 -0.00358 103 4XZ 0.00003 -0.00006 0.00024 0.00094 -0.00367 104 4YZ -0.00005 0.00002 -0.00048 -0.00007 -0.00315 105 14 H 1S -0.00039 -0.00084 -0.00915 -0.02064 0.01161 106 2S -0.00062 -0.00049 -0.01959 -0.02919 0.01245 107 15 H 1S -0.00008 -0.00742 -0.02379 -0.02641 -0.05944 108 2S 0.00042 -0.00794 -0.02641 -0.03148 -0.01170 109 16 H 1S 0.00009 -0.00083 0.00196 -0.00079 0.01063 110 2S 0.00066 -0.00202 0.00239 -0.00091 0.01450 76 77 78 79 80 76 2S 0.32858 77 2PX 0.00326 0.36527 78 2PY -0.00174 -0.00111 0.41396 79 2PZ 0.00577 0.03664 0.00180 0.38780 80 3S 0.23833 -0.03324 -0.02071 -0.03491 0.21077 81 3PX -0.02621 0.17320 -0.01947 -0.07430 -0.02171 82 3PY 0.00964 -0.01795 0.13158 0.00596 -0.00400 83 3PZ -0.01973 -0.05718 -0.00111 0.15696 -0.01949 84 4XX -0.00972 0.00673 0.00578 -0.00387 -0.00548 85 4YY -0.00302 -0.00288 -0.01264 0.00116 -0.00227 86 4ZZ -0.00557 -0.00723 0.01003 -0.00433 -0.00299 87 4XY -0.00078 0.00567 0.00086 0.01072 -0.00193 88 4XZ 0.00937 -0.00149 0.00897 -0.00384 0.00724 89 4YZ -0.00300 0.00950 -0.00116 0.01064 -0.00675 90 13 C 1S -0.03682 -0.06058 -0.04019 -0.04201 0.00356 91 2S 0.06407 0.12265 0.08079 0.08138 0.01328 92 2PX -0.11175 0.02710 -0.13618 -0.23472 -0.03144 93 2PY -0.08786 -0.14311 -0.06555 -0.07482 -0.07274 94 2PZ -0.08894 -0.20082 -0.08625 -0.01432 -0.05535 95 3S 0.04326 0.14688 0.06678 0.09529 -0.00901 96 3PX -0.03708 0.05441 -0.06435 -0.13950 0.00838 97 3PY -0.03228 -0.06017 -0.02121 -0.03451 -0.02183 98 3PZ -0.01769 -0.09682 -0.03503 0.01471 -0.01370 99 4XX 0.00211 -0.01114 0.00442 0.00516 0.00321 100 4YY -0.00239 -0.00013 -0.01218 0.00022 -0.00303 101 4ZZ -0.00161 0.00022 0.00064 -0.01262 0.00064 102 4XY 0.00723 0.00313 -0.00091 0.00834 0.00426 103 4XZ 0.00659 0.00262 0.00683 -0.00116 0.00427 104 4YZ 0.00626 0.00767 -0.00089 0.00097 0.00432 105 14 H 1S -0.02559 -0.02176 -0.03505 -0.00927 -0.03778 106 2S -0.02489 -0.04248 -0.06568 -0.00281 -0.03147 107 15 H 1S 0.11208 -0.13528 0.12395 -0.19265 0.11212 108 2S 0.02423 -0.12272 0.11089 -0.18375 0.04908 109 16 H 1S -0.02592 -0.02753 -0.00807 -0.03077 -0.01563 110 2S -0.03256 -0.05102 0.00740 -0.06667 -0.01437 81 82 83 84 85 81 3PX 0.11153 82 3PY -0.01782 0.04789 83 3PZ -0.06183 0.00611 0.08313 84 4XX 0.00474 0.00067 -0.00220 0.00089 85 4YY -0.00069 -0.00300 0.00180 -0.00021 0.00115 86 4ZZ -0.00267 0.00302 -0.00069 0.00028 -0.00025 87 4XY 0.00028 -0.00043 0.00333 0.00018 0.00004 88 4XZ -0.00085 0.00281 -0.00209 -0.00006 -0.00049 89 4YZ 0.00142 -0.00038 0.00191 -0.00008 0.00020 90 13 C 1S -0.01154 -0.00628 0.00225 -0.00121 0.00068 91 2S 0.03480 0.01621 0.00320 0.00191 -0.00234 92 2PX 0.08927 -0.06382 -0.09102 0.00893 0.00043 93 2PY -0.04351 -0.00186 0.00821 -0.00381 0.01358 94 2PZ -0.08567 -0.02825 0.02807 -0.00404 0.00063 95 3S 0.04150 0.00702 0.00072 0.00269 -0.00283 96 3PX 0.07208 -0.03493 -0.06042 0.00635 -0.00084 97 3PY -0.01623 -0.00028 0.00277 -0.00150 0.00518 98 3PZ -0.04934 -0.00695 0.02144 -0.00369 0.00101 99 4XX -0.00749 0.00234 0.00463 -0.00015 -0.00020 100 4YY 0.00056 -0.00296 0.00071 -0.00026 0.00099 101 4ZZ 0.00337 -0.00111 -0.00592 0.00027 -0.00052 102 4XY -0.00082 0.00000 0.00238 -0.00032 0.00006 103 4XZ 0.00094 0.00191 -0.00179 -0.00003 -0.00038 104 4YZ 0.00295 -0.00007 -0.00126 -0.00006 0.00000 105 14 H 1S -0.00447 -0.00275 0.00558 -0.00171 0.00854 106 2S -0.01638 -0.00908 0.01269 -0.00284 0.00862 107 15 H 1S -0.03418 0.04523 -0.06162 -0.00148 -0.00492 108 2S -0.01928 0.03693 -0.05254 0.00110 -0.00433 109 16 H 1S -0.00233 -0.01513 -0.01443 0.00139 -0.00423 110 2S -0.00542 -0.00639 -0.02301 0.00120 -0.00403 86 87 88 89 90 86 4ZZ 0.00094 87 4XY -0.00039 0.00095 88 4XZ 0.00030 -0.00019 0.00067 89 4YZ -0.00015 0.00041 -0.00030 0.00115 90 13 C 1S -0.00017 -0.00381 -0.00305 -0.00358 2.05425 91 2S -0.00038 0.00714 0.00548 0.00677 -0.06205 92 2PX -0.00080 -0.00202 -0.00164 -0.00856 0.00349 93 2PY -0.00212 0.00025 -0.00700 0.00031 0.00010 94 2PZ 0.01098 -0.00879 0.00133 -0.00073 -0.00104 95 3S -0.00104 0.00886 0.00402 0.00889 -0.18607 96 3PX -0.00210 0.00037 0.00000 -0.00614 -0.00864 97 3PY -0.00041 -0.00023 -0.00230 -0.00039 0.00233 98 3PZ 0.00483 -0.00462 0.00074 0.00083 -0.00057 99 4XX 0.00010 -0.00007 0.00003 -0.00040 -0.01206 100 4YY -0.00060 0.00025 -0.00059 0.00028 -0.01917 101 4ZZ 0.00059 -0.00060 0.00041 -0.00037 -0.01741 102 4XY -0.00028 0.00025 0.00003 0.00024 -0.00079 103 4XZ 0.00026 -0.00009 0.00051 0.00001 -0.00360 104 4YZ -0.00046 0.00012 -0.00006 0.00008 0.00173 105 14 H 1S -0.00322 0.00362 -0.00325 0.00317 -0.05938 106 2S -0.00360 0.00171 -0.00445 0.00201 -0.01254 107 15 H 1S 0.00629 -0.00780 0.00896 -0.01065 0.01353 108 2S 0.00716 -0.00764 0.00653 -0.01028 0.01871 109 16 H 1S 0.00727 -0.00345 0.00487 -0.00010 -0.05966 110 2S 0.00737 -0.00517 0.00407 -0.00239 -0.01049 91 92 93 94 95 91 2S 0.32094 92 2PX -0.00576 0.34491 93 2PY -0.00100 0.01981 0.41157 94 2PZ 0.00086 0.04199 -0.00804 0.39499 95 3S 0.29398 -0.00578 -0.02496 -0.01285 0.29360 96 3PX 0.01665 0.21362 -0.01047 -0.03274 0.01442 97 3PY 0.00392 0.01110 0.15865 0.00481 -0.00878 98 3PZ 0.00367 -0.02560 0.01135 0.17887 -0.00704 99 4XX -0.01324 -0.00717 -0.00468 -0.00165 -0.01168 100 4YY 0.00196 0.00211 0.02169 -0.00487 0.00237 101 4ZZ -0.00176 0.01053 -0.01175 0.01223 -0.00049 102 4XY 0.00222 -0.00869 -0.00208 -0.00474 0.00233 103 4XZ 0.00789 -0.00226 -0.00646 0.00233 0.00681 104 4YZ -0.00353 -0.00377 -0.00303 -0.01286 -0.00270 105 14 H 1S 0.11538 0.01432 0.26258 -0.03177 0.09514 106 2S 0.03272 -0.00326 0.22957 -0.02954 0.01885 107 15 H 1S -0.02984 0.03036 0.00670 0.03096 -0.05976 108 2S -0.03661 0.07192 0.01065 0.06430 -0.06334 109 16 H 1S 0.11701 0.08717 -0.09674 0.23032 0.10621 110 2S 0.03262 0.07588 -0.08706 0.19209 0.02521 96 97 98 99 100 96 3PX 0.14698 97 3PY -0.00110 0.06339 98 3PZ -0.04350 0.00835 0.09032 99 4XX -0.00450 -0.00201 -0.00047 0.00137 100 4YY 0.00090 0.00799 -0.00128 -0.00038 0.00173 101 4ZZ 0.00552 -0.00401 0.00398 -0.00011 -0.00073 102 4XY -0.00434 -0.00089 -0.00095 0.00006 0.00008 103 4XZ -0.00061 -0.00213 0.00138 -0.00025 -0.00044 104 4YZ -0.00056 -0.00153 -0.00527 0.00016 0.00007 105 14 H 1S 0.00565 0.10142 -0.00373 -0.00796 0.01615 106 2S -0.00969 0.08638 -0.00150 -0.00408 0.01425 107 15 H 1S 0.02197 0.00986 0.01380 0.00337 -0.00597 108 2S 0.04082 0.01188 0.02106 0.00213 -0.00582 109 16 H 1S 0.03403 -0.03032 0.09268 -0.00623 -0.00699 110 2S 0.02684 -0.02788 0.07536 -0.00280 -0.00782 101 102 103 104 105 101 4ZZ 0.00147 102 4XY -0.00040 0.00043 103 4XZ 0.00037 0.00008 0.00052 104 4YZ -0.00035 0.00027 -0.00009 0.00060 105 14 H 1S -0.00894 0.00009 -0.00179 -0.00206 0.21453 106 2S -0.00879 0.00038 -0.00353 -0.00055 0.16450 107 15 H 1S 0.00689 -0.00288 0.00464 -0.00144 -0.02411 108 2S 0.00807 -0.00473 0.00315 -0.00340 -0.02502 109 16 H 1S 0.01231 -0.00347 0.00592 -0.00865 -0.03501 110 2S 0.01165 -0.00383 0.00414 -0.00674 -0.05991 106 107 108 109 110 106 2S 0.14219 107 15 H 1S -0.02775 0.21730 108 2S -0.02941 0.17733 0.16668 109 16 H 1S -0.06226 0.02890 0.05049 0.21517 110 2S -0.06732 0.05360 0.07172 0.16106 0.13734 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05352 2 2S -0.01341 0.31840 3 2PX 0.00000 0.00000 0.33459 4 2PY 0.00000 0.00000 0.00000 0.40949 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.40273 6 3S -0.03256 0.22664 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12673 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08402 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09674 10 4XX -0.00094 -0.00996 0.00000 0.00000 0.00000 11 4YY -0.00137 -0.00091 0.00000 0.00000 0.00000 12 4ZZ -0.00154 0.00146 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00199 0.03178 0.01970 0.02389 0.05379 17 2S -0.00112 0.01586 0.01328 0.01369 0.03389 18 3 H 1S -0.00203 0.03272 0.00117 0.02417 0.07255 19 2S -0.00126 0.01756 0.00073 0.01360 0.04451 20 4 C 1S 0.00000 -0.00060 0.00000 -0.00293 0.00000 21 2S -0.00060 0.01223 0.00000 0.04265 0.00000 22 2PX 0.00000 0.00000 0.02282 0.00000 0.00000 23 2PY -0.00293 0.04265 0.00000 0.09709 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00431 25 3S -0.00033 0.01029 0.00000 0.03236 0.00000 26 3PX 0.00000 0.00000 0.03414 0.00000 0.00000 27 3PY -0.00179 0.02215 0.00000 0.02024 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00486 29 4XX 0.00000 -0.00044 0.00000 -0.00104 0.00000 30 4YY -0.00027 0.00326 0.00000 0.00153 0.00000 31 4ZZ 0.00000 -0.00058 0.00000 -0.00131 0.00000 32 4XY 0.00000 0.00000 0.00212 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00228 35 5 H 1S 0.00000 -0.00021 -0.00001 -0.00049 -0.00012 36 2S 0.00020 -0.00323 -0.00014 -0.00586 -0.00184 37 6 H 1S 0.00000 -0.00021 0.00000 -0.00050 -0.00012 38 2S 0.00020 -0.00329 0.00005 -0.00608 -0.00198 39 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 2S 0.00000 -0.00012 0.00017 -0.00003 0.00002 41 2PX 0.00000 0.00004 0.00352 0.00022 0.00045 42 2PY 0.00000 0.00000 0.00040 0.00001 0.00004 43 2PZ 0.00000 0.00005 0.00072 0.00006 0.00000 44 3S 0.00012 -0.00122 0.00150 -0.00039 -0.00041 45 3PX 0.00008 -0.00082 0.01321 0.00119 0.00309 46 3PY 0.00001 0.00016 0.00146 -0.00004 0.00007 47 3PZ -0.00001 0.00020 0.00398 0.00022 -0.00062 48 4XX 0.00000 0.00005 0.00013 0.00005 0.00004 49 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 50 4ZZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 51 4XY 0.00000 0.00001 0.00006 0.00000 0.00001 52 4XZ 0.00000 0.00001 0.00005 0.00001 0.00000 53 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8 H 1S 0.00000 -0.00003 -0.00003 0.00000 -0.00006 55 2S 0.00003 -0.00073 -0.00087 -0.00004 -0.00098 56 9 H 1S 0.00000 0.00000 -0.00001 -0.00001 0.00000 57 2S 0.00000 0.00001 -0.00042 -0.00030 -0.00001 58 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 60 2PX 0.00000 -0.00002 -0.00008 0.00000 0.00000 61 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S 0.00000 -0.00003 0.00029 0.00000 -0.00001 64 3PX 0.00004 -0.00114 -0.00177 0.00000 0.00000 65 3PY 0.00000 0.00000 0.00000 0.00007 0.00000 66 3PZ 0.00000 0.00002 0.00003 0.00000 0.00012 67 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 68 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 -0.00001 0.00007 0.00000 0.00000 75 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 78 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 3S 0.00000 0.00002 -0.00012 -0.00006 0.00000 81 3PX 0.00001 -0.00029 -0.00258 0.00010 0.00002 82 3PY 0.00000 0.00000 -0.00041 0.00001 0.00000 83 3PZ 0.00000 0.00000 0.00004 0.00000 0.00006 84 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 92 2PX 0.00000 0.00000 -0.00001 -0.00001 0.00000 93 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 94 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 3S 0.00000 -0.00002 -0.00037 0.00003 -0.00002 96 3PX 0.00000 -0.00003 -0.00042 -0.00070 -0.00013 97 3PY 0.00000 -0.00011 0.00016 0.00000 0.00003 98 3PZ 0.00000 0.00002 -0.00002 -0.00011 -0.00002 99 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00002 0.00002 0.00000 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 -0.00009 -0.00042 -0.00002 -0.00009 6 7 8 9 10 6 3S 0.26809 7 3PX 0.00000 0.15515 8 3PY 0.00000 0.00000 0.05868 9 3PZ 0.00000 0.00000 0.00000 0.07838 10 4XX -0.00721 0.00000 0.00000 0.00000 0.00097 11 4YY -0.00088 0.00000 0.00000 0.00000 0.00001 12 4ZZ 0.00263 0.00000 0.00000 0.00000 0.00002 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.04198 0.01134 0.01236 0.02803 -0.00029 17 2S 0.02371 0.01337 0.00977 0.02671 0.00051 18 3 H 1S 0.04227 0.00033 0.01428 0.03960 -0.00087 19 2S 0.02440 0.00020 0.01158 0.03909 -0.00119 20 4 C 1S -0.00033 0.00000 -0.00179 0.00000 0.00000 21 2S 0.01029 0.00000 0.02215 0.00000 -0.00044 22 2PX 0.00000 0.03414 0.00000 0.00000 0.00000 23 2PY 0.03236 0.00000 0.02024 0.00000 -0.00104 24 2PZ 0.00000 0.00000 0.00000 0.00486 0.00000 25 3S 0.00302 0.00000 0.01503 0.00000 -0.00098 26 3PX 0.00000 0.05570 0.00000 0.00000 0.00000 27 3PY 0.01503 0.00000 0.00376 0.00000 -0.00080 28 3PZ 0.00000 0.00000 0.00000 0.00633 0.00000 29 4XX -0.00098 0.00000 -0.00080 0.00000 0.00002 30 4YY 0.00326 0.00000 0.00038 0.00000 -0.00006 31 4ZZ -0.00156 0.00000 -0.00158 0.00000 0.00001 32 4XY 0.00000 0.00142 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00097 0.00000 35 5 H 1S -0.00233 0.00002 -0.00270 -0.00083 0.00000 36 2S -0.00732 -0.00020 -0.00720 -0.00283 0.00016 37 6 H 1S -0.00285 -0.00007 -0.00314 -0.00061 0.00000 38 2S -0.00904 0.00021 -0.00850 -0.00306 0.00010 39 7 C 1S 0.00013 0.00002 0.00005 0.00000 0.00000 40 2S -0.00126 0.00035 -0.00063 0.00011 0.00004 41 2PX -0.00006 0.01403 0.00053 0.00307 0.00013 42 2PY 0.00064 0.00177 0.00021 0.00028 0.00003 43 2PZ 0.00020 0.00390 0.00037 -0.00075 0.00004 44 3S -0.00357 0.00178 -0.00155 -0.00075 0.00022 45 3PX -0.00146 0.02260 0.00121 0.00721 0.00077 46 3PY 0.00125 0.00255 0.00054 0.00025 0.00006 47 3PZ 0.00039 0.00862 0.00057 -0.00284 0.00018 48 4XX 0.00049 0.00077 0.00024 0.00019 -0.00001 49 4YY -0.00013 -0.00011 -0.00001 -0.00001 0.00000 50 4ZZ -0.00012 -0.00019 -0.00008 -0.00003 0.00000 51 4XY 0.00002 0.00013 0.00000 0.00003 0.00000 52 4XZ 0.00005 0.00013 0.00004 0.00000 0.00000 53 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 54 8 H 1S -0.00045 -0.00113 -0.00027 -0.00052 0.00000 55 2S -0.00218 -0.00397 -0.00060 -0.00178 0.00003 56 9 H 1S -0.00036 -0.00046 0.00006 -0.00006 0.00000 57 2S -0.00136 -0.00196 0.00059 -0.00029 -0.00003 58 10 C 1S 0.00000 0.00004 0.00000 0.00000 0.00000 59 2S -0.00003 -0.00095 0.00000 0.00000 0.00000 60 2PX -0.00097 -0.00193 -0.00001 0.00001 0.00001 61 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 62 2PZ 0.00002 0.00000 0.00000 -0.00008 0.00000 63 3S 0.00050 0.00224 0.00000 -0.00004 0.00002 64 3PX -0.00617 -0.00526 -0.00002 0.00001 0.00038 65 3PY 0.00000 0.00001 0.00031 0.00000 0.00000 66 3PZ 0.00011 0.00013 0.00000 0.00040 -0.00001 67 4XX 0.00002 0.00042 0.00000 0.00000 0.00000 68 4YY -0.00001 -0.00008 0.00000 0.00000 0.00000 69 4ZZ 0.00000 -0.00010 0.00000 0.00000 0.00000 70 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 71 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 72 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 11 H 1S -0.00001 0.00003 0.00000 -0.00001 0.00000 74 2S -0.00013 0.00075 0.00000 -0.00011 0.00000 75 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S -0.00007 -0.00017 -0.00003 0.00000 0.00000 77 2PX -0.00043 -0.00247 0.00029 0.00002 0.00000 78 2PY -0.00004 -0.00026 0.00001 0.00000 0.00000 79 2PZ 0.00000 0.00005 -0.00001 0.00012 0.00000 80 3S -0.00005 -0.00081 -0.00050 0.00001 -0.00001 81 3PX -0.00264 -0.01252 0.00156 0.00014 0.00003 82 3PY -0.00024 -0.00201 0.00001 0.00001 0.00000 83 3PZ 0.00005 0.00023 -0.00004 0.00077 0.00000 84 4XX 0.00001 0.00001 -0.00001 0.00000 0.00000 85 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 87 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 91 2S -0.00014 -0.00071 -0.00002 -0.00009 0.00000 92 2PX 0.00000 -0.00063 -0.00018 -0.00023 0.00000 93 2PY -0.00040 -0.00050 -0.00036 -0.00007 0.00000 94 2PZ 0.00007 -0.00004 -0.00001 0.00000 0.00000 95 3S -0.00078 -0.00261 0.00016 -0.00021 0.00000 96 3PX 0.00014 -0.00243 -0.00121 -0.00110 -0.00005 97 3PY -0.00119 0.00009 -0.00033 0.00005 0.00000 98 3PZ 0.00037 -0.00032 -0.00014 0.00003 -0.00001 99 4XX 0.00003 0.00018 -0.00008 0.00003 0.00000 100 4YY 0.00003 0.00001 0.00003 0.00000 0.00000 101 4ZZ -0.00002 -0.00009 0.00001 -0.00001 0.00000 102 4XY 0.00001 0.00003 0.00001 0.00000 0.00000 103 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00001 0.00000 0.00002 0.00000 0.00000 106 2S 0.00024 0.00027 0.00032 0.00004 0.00000 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00003 -0.00015 0.00001 0.00003 0.00000 109 16 H 1S -0.00022 -0.00048 -0.00003 -0.00022 0.00000 110 2S -0.00152 -0.00238 0.00006 -0.00093 0.00001 11 12 13 14 15 11 4YY 0.00063 12 4ZZ -0.00011 0.00100 13 4XY 0.00000 0.00000 0.00077 14 4XZ 0.00000 0.00000 0.00000 0.00045 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00153 16 2 H 1S -0.00077 0.00124 0.00090 0.00182 0.00240 17 2S -0.00108 0.00099 0.00017 0.00031 0.00057 18 3 H 1S -0.00075 0.00356 0.00003 0.00003 0.00326 19 2S -0.00104 0.00296 0.00002 -0.00001 0.00069 20 4 C 1S -0.00027 0.00000 0.00000 0.00000 0.00000 21 2S 0.00326 -0.00058 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00212 0.00000 0.00000 23 2PY 0.00153 -0.00131 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00228 25 3S 0.00326 -0.00156 0.00000 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00142 0.00000 0.00000 27 3PY 0.00038 -0.00158 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00097 29 4XX -0.00006 0.00001 0.00000 0.00000 0.00000 30 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 31 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 32 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00039 35 5 H 1S 0.00004 0.00000 0.00000 0.00000 0.00009 36 2S 0.00002 0.00010 0.00001 0.00000 0.00038 37 6 H 1S 0.00003 0.00000 0.00002 0.00000 0.00007 38 2S 0.00000 0.00020 0.00010 -0.00001 0.00030 39 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 2S 0.00000 0.00000 0.00002 0.00001 0.00000 41 2PX 0.00000 -0.00001 0.00007 0.00005 0.00001 42 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 43 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 44 3S -0.00002 -0.00008 0.00008 0.00006 0.00000 45 3PX -0.00006 -0.00015 0.00018 0.00009 0.00005 46 3PY -0.00003 0.00000 0.00001 0.00001 0.00000 47 3PZ 0.00000 -0.00004 0.00003 0.00001 0.00000 48 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 49 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 50 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 55 2S -0.00003 0.00006 0.00001 0.00008 0.00000 56 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00004 -0.00001 0.00000 -0.00001 0.00000 58 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PX -0.00002 -0.00006 0.00000 0.00000 0.00000 65 3PY 0.00000 0.00000 -0.00002 0.00000 0.00000 66 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 67 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 3S 0.00000 0.00000 0.00001 0.00000 0.00000 81 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 82 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 3S 0.00000 0.00000 0.00001 0.00000 0.00000 96 3PX -0.00002 0.00003 0.00011 -0.00001 0.00002 97 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 98 3PZ 0.00000 0.00000 0.00003 0.00000 0.00000 99 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S -0.00001 0.00001 0.00000 0.00000 -0.00001 16 17 18 19 20 16 2 H 1S 0.21374 17 2S 0.10797 0.14098 18 3 H 1S -0.00052 -0.00845 0.21341 19 2S -0.00814 -0.02525 0.10436 0.13119 20 4 C 1S 0.00000 0.00020 0.00000 0.00020 2.05352 21 2S -0.00021 -0.00329 -0.00021 -0.00323 -0.01341 22 2PX 0.00000 0.00005 -0.00001 -0.00014 0.00000 23 2PY -0.00050 -0.00608 -0.00049 -0.00586 0.00000 24 2PZ -0.00012 -0.00198 -0.00012 -0.00184 0.00000 25 3S -0.00285 -0.00904 -0.00233 -0.00732 -0.03256 26 3PX -0.00007 0.00021 0.00002 -0.00020 0.00000 27 3PY -0.00314 -0.00850 -0.00270 -0.00720 0.00000 28 3PZ -0.00061 -0.00306 -0.00083 -0.00283 0.00000 29 4XX 0.00000 0.00010 0.00000 0.00016 -0.00094 30 4YY 0.00003 0.00000 0.00004 0.00002 -0.00137 31 4ZZ 0.00000 0.00020 0.00000 0.00010 -0.00154 32 4XY 0.00002 0.00010 0.00000 0.00001 0.00000 33 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 34 4YZ 0.00007 0.00030 0.00009 0.00038 0.00000 35 5 H 1S 0.00000 0.00038 -0.00002 -0.00114 -0.00203 36 2S 0.00038 0.00407 -0.00114 -0.00563 -0.00126 37 6 H 1S -0.00002 -0.00114 0.00000 0.00038 -0.00199 38 2S -0.00114 -0.00583 0.00038 0.00407 -0.00112 39 7 C 1S 0.00000 0.00002 0.00000 0.00001 0.00000 40 2S -0.00001 -0.00037 -0.00001 -0.00029 0.00000 41 2PX -0.00005 -0.00125 -0.00003 -0.00013 0.00000 42 2PY 0.00000 -0.00002 0.00000 0.00001 0.00000 43 2PZ 0.00000 -0.00001 -0.00003 -0.00077 0.00000 44 3S -0.00077 -0.00308 -0.00009 0.00015 0.00000 45 3PX -0.00058 -0.00250 -0.00144 -0.00260 0.00000 46 3PY -0.00003 -0.00011 0.00001 0.00001 0.00000 47 3PZ 0.00001 0.00006 -0.00047 -0.00140 0.00000 48 4XX 0.00001 0.00012 0.00000 -0.00001 0.00000 49 4YY 0.00000 0.00000 0.00000 -0.00004 0.00000 50 4ZZ 0.00000 -0.00004 0.00000 0.00007 0.00000 51 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4XZ 0.00000 0.00000 0.00000 0.00004 0.00000 53 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8 H 1S -0.00001 -0.00051 0.00000 0.00008 0.00000 55 2S -0.00054 -0.00171 0.00004 0.00080 0.00000 56 9 H 1S 0.00000 0.00000 0.00000 -0.00012 0.00000 57 2S 0.00002 0.00037 -0.00007 -0.00058 0.00000 58 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 0.00003 0.00000 -0.00008 0.00000 60 2PX 0.00000 0.00001 -0.00001 -0.00025 0.00000 61 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PZ 0.00000 0.00001 0.00000 0.00004 0.00000 63 3S 0.00001 0.00009 -0.00006 -0.00044 0.00000 64 3PX -0.00005 -0.00005 -0.00057 -0.00100 0.00001 65 3PY 0.00001 0.00013 -0.00003 -0.00017 0.00000 66 3PZ 0.00002 0.00010 -0.00008 0.00013 0.00000 67 4XX 0.00000 -0.00001 0.00000 -0.00001 0.00000 68 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 70 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00002 0.00000 74 2S 0.00000 -0.00004 0.00001 0.00037 0.00000 75 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PX 0.00000 0.00002 0.00000 0.00005 0.00000 78 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 80 3S 0.00000 0.00006 0.00001 0.00006 0.00000 81 3PX 0.00001 0.00033 0.00003 0.00055 0.00004 82 3PY 0.00001 0.00017 -0.00002 -0.00025 0.00000 83 3PZ 0.00000 -0.00007 -0.00001 0.00003 0.00000 84 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00001 0.00000 0.00001 0.00000 92 2PX 0.00000 0.00006 0.00000 0.00002 0.00000 93 2PY 0.00000 0.00003 0.00000 0.00002 0.00000 94 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 95 3S 0.00001 0.00017 0.00000 -0.00001 0.00012 96 3PX 0.00003 0.00053 0.00004 0.00039 0.00008 97 3PY 0.00000 0.00005 0.00000 0.00003 0.00001 98 3PZ 0.00000 -0.00001 0.00001 0.00008 -0.00001 99 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00002 0.00000 -0.00002 0.00000 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00001 0.00000 -0.00001 0.00000 109 16 H 1S 0.00000 0.00003 0.00000 0.00000 0.00000 110 2S 0.00002 0.00038 0.00000 0.00000 0.00003 21 22 23 24 25 21 2S 0.31840 22 2PX 0.00000 0.33459 23 2PY 0.00000 0.00000 0.40949 24 2PZ 0.00000 0.00000 0.00000 0.40273 25 3S 0.22664 0.00000 0.00000 0.00000 0.26809 26 3PX 0.00000 0.12673 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.08402 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.09674 0.00000 29 4XX -0.00996 0.00000 0.00000 0.00000 -0.00720 30 4YY -0.00091 0.00000 0.00000 0.00000 -0.00088 31 4ZZ 0.00146 0.00000 0.00000 0.00000 0.00263 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S 0.03272 0.00117 0.02417 0.07255 0.04227 36 2S 0.01755 0.00073 0.01360 0.04452 0.02440 37 6 H 1S 0.03178 0.01971 0.02389 0.05379 0.04198 38 2S 0.01586 0.01328 0.01369 0.03389 0.02371 39 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 2S 0.00000 -0.00001 0.00000 0.00000 -0.00014 41 2PX 0.00000 -0.00001 -0.00001 0.00000 0.00000 42 2PY 0.00000 -0.00001 -0.00001 0.00000 -0.00040 43 2PZ 0.00000 0.00000 0.00000 0.00000 0.00007 44 3S -0.00002 -0.00037 0.00003 -0.00002 -0.00078 45 3PX -0.00003 -0.00042 -0.00070 -0.00013 0.00014 46 3PY -0.00011 0.00016 0.00000 0.00003 -0.00119 47 3PZ 0.00002 -0.00002 -0.00011 -0.00002 0.00037 48 4XX 0.00000 0.00000 0.00000 0.00000 0.00003 49 4YY 0.00000 0.00000 0.00000 0.00000 0.00003 50 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00002 51 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 52 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00022 55 2S -0.00009 -0.00042 -0.00002 -0.00009 -0.00152 56 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 57 2S 0.00000 0.00002 0.00002 0.00000 0.00024 58 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 0.00000 0.00000 0.00000 -0.00007 60 2PX 0.00000 -0.00003 0.00000 0.00000 -0.00043 61 2PY 0.00000 0.00000 0.00000 0.00000 -0.00004 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S 0.00002 -0.00012 -0.00006 0.00000 -0.00005 64 3PX -0.00029 -0.00258 0.00010 0.00002 -0.00264 65 3PY 0.00000 -0.00041 0.00001 0.00000 -0.00024 66 3PZ 0.00000 0.00004 0.00000 0.00006 0.00005 67 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 68 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 71 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 -0.00001 0.00000 0.00000 0.00003 75 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 -0.00002 0.00000 0.00000 -0.00003 77 2PX -0.00002 -0.00008 0.00000 0.00000 -0.00097 78 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 80 3S -0.00003 0.00029 0.00000 -0.00001 0.00050 81 3PX -0.00114 -0.00177 0.00000 0.00000 -0.00617 82 3PY 0.00000 0.00000 0.00007 0.00000 0.00000 83 3PZ 0.00002 0.00003 0.00000 0.00012 0.00011 84 4XX 0.00000 0.00001 0.00000 0.00000 0.00002 85 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00013 91 2S -0.00012 0.00017 -0.00003 0.00002 -0.00126 92 2PX 0.00004 0.00352 0.00022 0.00045 -0.00006 93 2PY 0.00000 0.00040 0.00001 0.00004 0.00064 94 2PZ 0.00005 0.00072 0.00006 0.00000 0.00020 95 3S -0.00122 0.00150 -0.00039 -0.00041 -0.00357 96 3PX -0.00082 0.01321 0.00119 0.00310 -0.00146 97 3PY 0.00016 0.00146 -0.00004 0.00007 0.00125 98 3PZ 0.00020 0.00398 0.00022 -0.00062 0.00039 99 4XX 0.00005 0.00013 0.00005 0.00004 0.00049 100 4YY 0.00000 -0.00001 0.00000 0.00000 -0.00013 101 4ZZ -0.00001 -0.00001 0.00000 0.00000 -0.00012 102 4XY 0.00001 0.00006 0.00000 0.00001 0.00002 103 4XZ 0.00001 0.00005 0.00001 0.00000 0.00005 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 -0.00001 -0.00001 0.00000 -0.00036 106 2S 0.00001 -0.00042 -0.00030 -0.00001 -0.00136 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 108 2S -0.00001 0.00007 0.00000 0.00000 -0.00013 109 16 H 1S -0.00003 -0.00003 0.00000 -0.00006 -0.00045 110 2S -0.00073 -0.00087 -0.00004 -0.00098 -0.00218 26 27 28 29 30 26 3PX 0.15515 27 3PY 0.00000 0.05868 28 3PZ 0.00000 0.00000 0.07838 29 4XX 0.00000 0.00000 0.00000 0.00097 30 4YY 0.00000 0.00000 0.00000 0.00001 0.00063 31 4ZZ 0.00000 0.00000 0.00000 0.00002 -0.00011 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S 0.00033 0.01428 0.03960 -0.00087 -0.00075 36 2S 0.00020 0.01158 0.03909 -0.00119 -0.00104 37 6 H 1S 0.01135 0.01236 0.02803 -0.00028 -0.00077 38 2S 0.01337 0.00977 0.02671 0.00051 -0.00108 39 7 C 1S 0.00002 0.00000 0.00000 0.00000 0.00000 40 2S -0.00071 -0.00002 -0.00009 0.00000 0.00000 41 2PX -0.00063 -0.00018 -0.00023 0.00000 0.00000 42 2PY -0.00050 -0.00036 -0.00007 0.00000 0.00000 43 2PZ -0.00004 -0.00001 0.00000 0.00000 0.00000 44 3S -0.00261 0.00016 -0.00021 0.00000 0.00000 45 3PX -0.00243 -0.00121 -0.00110 -0.00005 -0.00002 46 3PY 0.00009 -0.00033 0.00005 0.00000 0.00000 47 3PZ -0.00032 -0.00014 0.00003 -0.00001 0.00000 48 4XX 0.00018 -0.00008 0.00003 0.00000 0.00000 49 4YY 0.00001 0.00003 0.00000 0.00000 0.00000 50 4ZZ -0.00009 0.00001 -0.00001 0.00000 0.00000 51 4XY 0.00003 0.00001 0.00000 0.00000 0.00000 52 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 53 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8 H 1S -0.00048 -0.00003 -0.00022 0.00000 0.00000 55 2S -0.00238 0.00006 -0.00093 0.00001 -0.00001 56 9 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 57 2S 0.00027 0.00032 0.00004 0.00000 0.00000 58 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S -0.00017 -0.00003 0.00000 0.00000 0.00000 60 2PX -0.00247 0.00029 0.00002 0.00000 0.00000 61 2PY -0.00026 0.00001 0.00000 0.00000 0.00000 62 2PZ 0.00005 -0.00001 0.00012 0.00000 0.00000 63 3S -0.00081 -0.00050 0.00001 -0.00001 0.00000 64 3PX -0.01252 0.00156 0.00014 0.00003 -0.00002 65 3PY -0.00201 0.00001 0.00001 0.00000 0.00000 66 3PZ 0.00023 -0.00004 0.00077 0.00000 0.00000 67 4XX 0.00001 -0.00001 0.00000 0.00000 0.00000 68 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 70 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S -0.00015 0.00001 0.00003 0.00000 0.00000 75 12 C 1S 0.00004 0.00000 0.00000 0.00000 0.00000 76 2S -0.00095 0.00000 0.00000 0.00000 0.00000 77 2PX -0.00193 -0.00001 0.00001 0.00001 0.00000 78 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 -0.00008 0.00000 0.00000 80 3S 0.00224 0.00000 -0.00004 0.00002 0.00000 81 3PX -0.00526 -0.00002 0.00001 0.00038 -0.00002 82 3PY 0.00001 0.00031 0.00000 0.00000 0.00000 83 3PZ 0.00013 0.00000 0.00040 -0.00001 0.00000 84 4XX 0.00042 0.00000 0.00000 0.00000 0.00000 85 4YY -0.00008 0.00000 0.00000 0.00000 0.00000 86 4ZZ -0.00010 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 C 1S 0.00002 0.00005 0.00000 0.00000 0.00000 91 2S 0.00035 -0.00063 0.00011 0.00004 0.00000 92 2PX 0.01403 0.00053 0.00307 0.00013 0.00000 93 2PY 0.00177 0.00021 0.00028 0.00003 0.00000 94 2PZ 0.00390 0.00037 -0.00075 0.00004 0.00000 95 3S 0.00178 -0.00155 -0.00075 0.00022 -0.00002 96 3PX 0.02260 0.00122 0.00721 0.00077 -0.00006 97 3PY 0.00255 0.00054 0.00025 0.00006 -0.00003 98 3PZ 0.00862 0.00057 -0.00284 0.00018 0.00000 99 4XX 0.00077 0.00024 0.00019 -0.00001 0.00000 100 4YY -0.00011 -0.00001 -0.00001 0.00000 0.00000 101 4ZZ -0.00019 -0.00008 -0.00003 0.00000 0.00000 102 4XY 0.00013 0.00000 0.00003 0.00000 0.00000 103 4XZ 0.00013 0.00004 0.00000 0.00000 0.00000 104 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 105 14 H 1S -0.00046 0.00006 -0.00006 0.00000 0.00000 106 2S -0.00196 0.00059 -0.00029 -0.00003 0.00004 107 15 H 1S 0.00003 0.00000 -0.00001 0.00000 0.00000 108 2S 0.00075 0.00000 -0.00011 0.00000 0.00000 109 16 H 1S -0.00113 -0.00027 -0.00052 0.00000 0.00000 110 2S -0.00397 -0.00060 -0.00178 0.00003 -0.00003 31 32 33 34 35 31 4ZZ 0.00100 32 4XY 0.00000 0.00077 33 4XZ 0.00000 0.00000 0.00045 34 4YZ 0.00000 0.00000 0.00000 0.00153 35 5 H 1S 0.00356 0.00003 0.00003 0.00326 0.21341 36 2S 0.00296 0.00002 -0.00001 0.00069 0.10436 37 6 H 1S 0.00124 0.00090 0.00182 0.00240 -0.00052 38 2S 0.00099 0.00017 0.00031 0.00057 -0.00845 39 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 2S 0.00000 0.00000 0.00000 0.00000 0.00000 41 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 3S 0.00000 0.00001 0.00000 0.00000 0.00000 45 3PX 0.00003 0.00011 -0.00001 0.00002 0.00004 46 3PY 0.00000 0.00002 0.00000 0.00000 0.00000 47 3PZ 0.00000 0.00003 0.00000 0.00000 0.00001 48 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 50 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00001 0.00000 0.00000 -0.00001 0.00000 56 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 0.00000 0.00000 0.00000 58 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S 0.00000 0.00001 0.00000 0.00000 0.00001 64 3PX 0.00000 0.00000 0.00000 0.00000 0.00003 65 3PY 0.00000 0.00000 0.00000 0.00000 -0.00002 66 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 67 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 78 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 3S 0.00000 0.00000 0.00000 0.00000 -0.00006 81 3PX -0.00006 0.00000 0.00000 0.00000 -0.00057 82 3PY 0.00000 -0.00002 0.00000 0.00000 -0.00003 83 3PZ 0.00000 0.00000 -0.00001 0.00000 -0.00008 84 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00002 0.00001 0.00000 -0.00001 92 2PX -0.00001 0.00007 0.00005 0.00001 -0.00003 93 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 94 2PZ 0.00000 0.00001 0.00000 0.00000 -0.00003 95 3S -0.00008 0.00008 0.00006 0.00000 -0.00009 96 3PX -0.00015 0.00018 0.00009 0.00005 -0.00144 97 3PY 0.00000 0.00001 0.00001 0.00000 0.00001 98 3PZ -0.00004 0.00003 0.00001 0.00000 -0.00047 99 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00000 -0.00001 0.00000 -0.00007 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00001 109 16 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 110 2S 0.00006 0.00001 0.00008 0.00000 0.00004 36 37 38 39 40 36 2S 0.13119 37 6 H 1S -0.00814 0.21374 38 2S -0.02525 0.10797 0.14098 39 7 C 1S 0.00000 0.00000 0.00000 2.05425 40 2S 0.00001 0.00000 0.00001 -0.01359 0.32094 41 2PX 0.00002 0.00000 0.00006 0.00000 0.00000 42 2PY 0.00002 0.00000 0.00003 0.00000 0.00000 43 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 44 3S -0.00001 0.00001 0.00017 -0.03429 0.23879 45 3PX 0.00039 0.00003 0.00053 0.00000 0.00000 46 3PY 0.00003 0.00000 0.00005 0.00000 0.00000 47 3PZ 0.00008 0.00000 -0.00001 0.00000 0.00000 48 4XX 0.00000 0.00000 0.00000 -0.00095 -0.00940 49 4YY 0.00000 0.00000 0.00000 -0.00152 0.00139 50 4ZZ 0.00000 0.00000 0.00000 -0.00138 -0.00125 51 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8 H 1S 0.00000 0.00000 0.00003 -0.00201 0.03247 55 2S 0.00000 0.00002 0.00038 -0.00097 0.01562 56 9 H 1S 0.00000 0.00000 0.00000 -0.00197 0.03177 57 2S -0.00002 0.00000 -0.00002 -0.00116 0.01562 58 10 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00056 59 2S 0.00000 0.00000 0.00000 -0.00060 0.01187 60 2PX 0.00005 0.00000 0.00002 -0.00141 0.02037 61 2PY -0.00001 0.00000 0.00000 -0.00078 0.01124 62 2PZ 0.00001 0.00000 0.00000 -0.00087 0.01204 63 3S 0.00006 0.00000 0.00006 0.00022 0.00456 64 3PX 0.00055 0.00001 0.00033 -0.00092 0.01216 65 3PY -0.00025 0.00001 0.00017 -0.00042 0.00475 66 3PZ 0.00003 0.00000 -0.00007 0.00016 0.00100 67 4XX 0.00000 0.00000 0.00000 -0.00002 0.00033 68 4YY 0.00000 0.00000 0.00000 0.00001 -0.00034 69 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00006 70 4XY 0.00000 0.00000 0.00000 -0.00009 0.00095 71 4XZ 0.00000 0.00000 0.00000 -0.00008 0.00078 72 4YZ 0.00000 0.00000 0.00000 -0.00008 0.00080 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00024 74 2S -0.00001 0.00000 0.00001 0.00027 -0.00402 75 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S -0.00008 0.00000 0.00003 0.00000 -0.00007 77 2PX -0.00025 0.00000 0.00001 0.00000 0.00000 78 2PY 0.00000 0.00000 0.00000 0.00000 -0.00024 79 2PZ 0.00004 0.00000 0.00001 0.00000 -0.00005 80 3S -0.00044 0.00001 0.00009 0.00002 -0.00082 81 3PX -0.00100 -0.00005 -0.00005 -0.00003 0.00033 82 3PY -0.00017 0.00001 0.00013 0.00010 -0.00168 83 3PZ 0.00013 0.00002 0.00010 -0.00001 -0.00011 84 4XX -0.00001 0.00000 -0.00001 0.00000 0.00000 85 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 86 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00002 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 90 13 C 1S 0.00001 0.00000 0.00002 0.00000 0.00000 91 2S -0.00029 -0.00001 -0.00037 0.00000 -0.00001 92 2PX -0.00013 -0.00005 -0.00125 0.00000 0.00000 93 2PY 0.00001 0.00000 -0.00002 0.00000 -0.00003 94 2PZ -0.00077 0.00000 -0.00001 0.00000 0.00000 95 3S 0.00015 -0.00077 -0.00308 0.00003 -0.00053 96 3PX -0.00260 -0.00058 -0.00250 0.00000 0.00000 97 3PY 0.00001 -0.00003 -0.00011 0.00004 -0.00052 98 3PZ -0.00140 0.00001 0.00006 0.00000 0.00000 99 4XX -0.00001 0.00001 0.00012 0.00000 0.00000 100 4YY -0.00004 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00007 0.00000 -0.00004 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00004 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S -0.00012 0.00000 0.00000 0.00000 0.00000 106 2S -0.00058 0.00002 0.00037 0.00000 0.00001 107 15 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 108 2S 0.00037 0.00000 -0.00004 0.00000 0.00014 109 16 H 1S 0.00008 -0.00001 -0.00051 0.00000 0.00000 110 2S 0.00080 -0.00054 -0.00171 -0.00002 0.00025 41 42 43 44 45 41 2PX 0.34491 42 2PY 0.00000 0.41157 43 2PZ 0.00000 0.00000 0.39499 44 3S 0.00000 0.00000 0.00000 0.29360 45 3PX 0.12171 0.00000 0.00000 0.00000 0.14698 46 3PY 0.00000 0.09039 0.00000 0.00000 0.00000 47 3PZ 0.00000 0.00000 0.10191 0.00000 0.00000 48 4XX 0.00000 0.00000 0.00000 -0.00736 0.00000 49 4YY 0.00000 0.00000 0.00000 0.00149 0.00000 50 4ZZ 0.00000 0.00000 0.00000 -0.00031 0.00000 51 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8 H 1S 0.00962 0.01229 0.07671 0.04030 0.00519 55 2S 0.00597 0.00788 0.04558 0.01783 0.00462 56 9 H 1S 0.00026 0.09682 0.00120 0.03597 0.00014 57 2S -0.00004 0.06063 0.00080 0.01331 -0.00027 58 10 C 1S -0.00122 -0.00084 -0.00090 -0.00078 -0.00106 59 2S 0.01856 0.01223 0.01316 0.01484 0.01296 60 2PX -0.00179 0.02035 0.03035 0.02309 0.00351 61 2PY 0.01936 0.00101 0.01092 0.00880 0.00899 62 2PZ 0.03547 0.00948 0.00044 0.01334 0.02072 63 3S 0.00494 0.00958 0.00775 -0.00506 -0.00320 64 3PX 0.00576 0.00608 0.01273 0.01585 0.02180 65 3PY 0.00892 -0.00021 0.00352 0.00225 0.00760 66 3PZ 0.01352 -0.00102 0.00278 0.00025 0.01397 67 4XX -0.00069 0.00063 0.00071 0.00076 -0.00128 68 4YY -0.00007 -0.00048 -0.00009 -0.00077 0.00026 69 4ZZ 0.00014 0.00031 -0.00052 -0.00029 0.00065 70 4XY 0.00016 -0.00001 0.00132 0.00050 0.00001 71 4XZ 0.00014 0.00105 -0.00007 0.00024 0.00000 72 4YZ 0.00129 -0.00001 0.00003 0.00045 0.00035 73 11 H 1S -0.00034 -0.00001 -0.00039 -0.00442 -0.00289 74 2S -0.00545 -0.00013 -0.00538 -0.01661 -0.01156 75 12 C 1S 0.00000 0.00000 0.00000 0.00006 0.00003 76 2S -0.00007 -0.00024 -0.00003 -0.00149 -0.00070 77 2PX 0.00000 -0.00002 -0.00004 -0.00090 -0.00003 78 2PY -0.00019 -0.00049 -0.00009 -0.00155 -0.00101 79 2PZ -0.00005 -0.00007 0.00000 -0.00128 -0.00081 80 3S 0.00084 -0.00412 0.00046 -0.00220 0.00306 81 3PX -0.00041 0.00057 -0.00007 0.00000 -0.00287 82 3PY 0.00026 -0.00462 -0.00064 -0.00395 0.00137 83 3PZ 0.00029 0.00054 -0.00040 -0.00115 -0.00039 84 4XX 0.00000 0.00000 0.00000 -0.00002 0.00009 85 4YY 0.00000 0.00006 0.00001 0.00012 -0.00008 86 4ZZ 0.00000 0.00000 0.00000 0.00010 -0.00002 87 4XY 0.00000 0.00005 0.00003 0.00014 0.00002 88 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 89 4YZ 0.00004 0.00002 0.00000 0.00009 0.00017 90 13 C 1S 0.00000 0.00000 0.00000 0.00003 0.00000 91 2S 0.00000 -0.00003 0.00000 -0.00053 0.00000 92 2PX -0.00002 0.00000 0.00000 0.00000 -0.00109 93 2PY 0.00000 -0.00009 0.00000 -0.00141 0.00000 94 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 95 3S 0.00000 -0.00141 0.00000 -0.00429 0.00000 96 3PX -0.00109 0.00000 0.00000 0.00000 -0.00658 97 3PY 0.00000 -0.00034 0.00000 -0.00398 0.00000 98 3PZ 0.00000 0.00000 -0.00061 0.00000 0.00000 99 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00004 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 106 2S 0.00000 0.00003 0.00000 0.00023 0.00001 107 15 H 1S 0.00000 0.00000 0.00000 0.00012 0.00012 108 2S 0.00019 0.00025 0.00009 0.00195 0.00155 109 16 H 1S 0.00000 -0.00001 -0.00001 0.00016 -0.00009 110 2S -0.00005 0.00048 -0.00011 0.00263 -0.00037 46 47 48 49 50 46 3PY 0.06339 47 3PZ 0.00000 0.09032 48 4XX 0.00000 0.00000 0.00137 49 4YY 0.00000 0.00000 -0.00013 0.00173 50 4ZZ 0.00000 0.00000 -0.00004 -0.00024 0.00147 51 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8 H 1S 0.00532 0.04264 -0.00093 -0.00111 0.00482 55 2S 0.00552 0.03913 -0.00101 -0.00284 0.00486 56 9 H 1S 0.05192 0.00020 -0.00095 0.00733 -0.00109 57 2S 0.04997 0.00009 -0.00144 0.00615 -0.00311 58 10 C 1S -0.00083 -0.00049 -0.00003 0.00001 0.00001 59 2S 0.00945 0.00551 0.00037 -0.00035 -0.00025 60 2PX 0.00841 0.01438 -0.00086 -0.00002 0.00004 61 2PY -0.00242 0.00436 0.00073 -0.00043 0.00009 62 2PZ 0.00430 0.00146 0.00091 0.00003 -0.00060 63 3S 0.00699 0.00466 0.00091 -0.00082 0.00017 64 3PX 0.00353 0.01141 -0.00151 0.00017 0.00104 65 3PY -0.00011 0.00135 0.00062 -0.00047 -0.00029 66 3PZ -0.00054 0.00763 0.00131 0.00019 -0.00102 67 4XX 0.00040 0.00104 -0.00001 -0.00005 0.00005 68 4YY -0.00082 -0.00027 -0.00003 0.00005 -0.00008 69 4ZZ 0.00011 -0.00083 0.00002 -0.00009 0.00003 70 4XY -0.00001 0.00026 -0.00001 0.00001 -0.00011 71 4XZ 0.00013 0.00003 0.00000 -0.00011 0.00002 72 4YZ -0.00002 0.00003 -0.00008 0.00001 -0.00002 73 11 H 1S -0.00020 -0.00200 0.00003 -0.00001 0.00007 74 2S -0.00053 -0.00658 0.00021 -0.00041 0.00084 75 12 C 1S 0.00011 0.00001 0.00000 0.00000 0.00000 76 2S -0.00224 -0.00024 0.00000 0.00003 0.00000 77 2PX -0.00036 -0.00062 0.00000 0.00001 0.00001 78 2PY -0.00063 -0.00117 -0.00001 0.00013 -0.00001 79 2PZ -0.00068 -0.00010 0.00001 0.00001 0.00000 80 3S -0.00735 0.00024 0.00000 0.00046 -0.00022 81 3PX 0.00077 -0.00123 -0.00011 0.00003 0.00009 82 3PY -0.00357 -0.00231 -0.00011 0.00063 -0.00017 83 3PZ 0.00036 -0.00164 0.00016 -0.00003 -0.00008 84 4XX 0.00000 -0.00005 0.00000 0.00000 0.00000 85 4YY 0.00020 0.00004 0.00000 0.00000 0.00000 86 4ZZ 0.00008 0.00004 0.00000 0.00000 0.00000 87 4XY 0.00014 0.00010 0.00000 0.00000 0.00000 88 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00007 0.00002 0.00000 0.00000 0.00000 90 13 C 1S 0.00004 0.00000 0.00000 0.00000 0.00000 91 2S -0.00052 0.00000 0.00000 0.00000 0.00000 92 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PY -0.00034 0.00000 0.00000 0.00000 0.00000 94 2PZ 0.00000 -0.00061 0.00000 0.00000 0.00000 95 3S -0.00398 0.00000 -0.00001 0.00004 0.00001 96 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PY 0.00030 0.00000 -0.00001 0.00001 0.00003 98 3PZ 0.00000 -0.00316 0.00000 0.00000 0.00000 99 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00003 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00011 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.00009 0.00007 0.00000 0.00000 0.00000 108 2S 0.00146 0.00065 0.00000 -0.00002 0.00000 109 16 H 1S 0.00073 -0.00035 0.00000 0.00000 0.00000 110 2S 0.00364 -0.00099 -0.00003 -0.00004 0.00002 51 52 53 54 55 51 4XY 0.00043 52 4XZ 0.00000 0.00052 53 4YZ 0.00000 0.00000 0.00060 54 8 H 1S 0.00021 0.00092 0.00155 0.21517 55 2S 0.00005 0.00015 0.00028 0.10602 0.13734 56 9 H 1S 0.00000 0.00001 0.00012 -0.00053 -0.00827 57 2S 0.00000 0.00000 0.00001 -0.00859 -0.02577 58 10 C 1S -0.00009 -0.00010 -0.00007 0.00000 0.00020 59 2S 0.00096 0.00093 0.00074 -0.00019 -0.00346 60 2PX 0.00025 0.00023 0.00115 -0.00024 -0.00315 61 2PY -0.00003 0.00103 -0.00003 -0.00002 0.00014 62 2PZ 0.00125 -0.00006 0.00004 -0.00040 -0.00601 63 3S 0.00024 0.00026 0.00022 -0.00112 -0.00369 64 3PX 0.00002 -0.00002 0.00017 -0.00025 -0.00126 65 3PY 0.00000 0.00011 0.00000 -0.00049 -0.00045 66 3PZ 0.00013 0.00007 0.00004 -0.00225 -0.00783 67 4XX -0.00003 0.00000 -0.00001 0.00001 0.00010 68 4YY 0.00000 -0.00007 0.00000 -0.00001 -0.00028 69 4ZZ -0.00005 0.00001 -0.00002 0.00008 0.00080 70 4XY 0.00001 -0.00001 0.00001 -0.00001 -0.00005 71 4XZ 0.00000 0.00003 -0.00001 0.00005 0.00019 72 4YZ 0.00002 0.00000 0.00000 0.00000 -0.00003 73 11 H 1S -0.00001 0.00006 0.00000 0.00000 0.00042 74 2S -0.00004 0.00017 -0.00003 0.00039 0.00464 75 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 76 2S 0.00001 0.00000 0.00000 0.00000 -0.00031 77 2PX 0.00000 0.00000 0.00001 0.00001 0.00032 78 2PY 0.00004 -0.00001 0.00003 -0.00001 -0.00086 79 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00035 80 3S 0.00005 -0.00002 0.00003 -0.00084 -0.00524 81 3PX 0.00000 0.00000 0.00004 0.00009 0.00048 82 3PY 0.00007 -0.00002 0.00004 -0.00045 -0.00221 83 3PZ 0.00003 0.00001 0.00000 -0.00083 -0.00318 84 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 85 4YY 0.00000 0.00000 0.00000 0.00000 -0.00003 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00004 87 4XY 0.00000 0.00000 0.00000 0.00000 -0.00002 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 89 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 91 2S 0.00000 0.00000 0.00000 0.00000 0.00025 92 2PX 0.00000 0.00000 0.00000 0.00000 -0.00005 93 2PY 0.00000 0.00000 0.00000 -0.00001 0.00048 94 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00011 95 3S 0.00000 0.00000 0.00000 0.00016 0.00263 96 3PX -0.00001 0.00000 0.00000 -0.00009 -0.00037 97 3PY 0.00000 0.00000 0.00000 0.00073 0.00364 98 3PZ 0.00000 0.00000 -0.00001 -0.00035 -0.00099 99 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 100 4YY 0.00000 0.00000 0.00000 0.00000 -0.00004 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 106 2S 0.00000 0.00000 0.00000 0.00001 -0.00009 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 109 16 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00063 110 2S 0.00000 0.00000 0.00001 0.00063 0.00390 56 57 58 59 60 56 9 H 1S 0.21453 57 2S 0.10829 0.14219 58 10 C 1S 0.00000 0.00017 2.05245 59 2S -0.00019 -0.00267 -0.01388 0.32858 60 2PX -0.00015 -0.00205 0.00000 0.00000 0.36527 61 2PY -0.00048 -0.00619 0.00000 0.00000 0.00000 62 2PZ -0.00005 -0.00010 0.00000 0.00000 0.00000 63 3S -0.00272 -0.00812 -0.02823 0.19359 0.00000 64 3PX -0.00037 -0.00297 0.00000 0.00000 0.09868 65 3PY -0.00045 -0.00322 0.00000 0.00000 0.00000 66 3PZ 0.00034 0.00166 0.00000 0.00000 0.00000 67 4XX -0.00001 -0.00023 -0.00113 -0.00691 0.00000 68 4YY 0.00010 0.00096 -0.00135 -0.00214 0.00000 69 4ZZ -0.00001 -0.00027 -0.00128 -0.00395 0.00000 70 4XY 0.00003 0.00007 0.00000 0.00000 0.00000 71 4XZ -0.00001 -0.00006 0.00000 0.00000 0.00000 72 4YZ 0.00002 0.00006 0.00000 0.00000 0.00000 73 11 H 1S -0.00002 -0.00110 -0.00195 0.03074 0.02516 74 2S -0.00099 -0.00521 -0.00108 0.01155 0.01640 75 12 C 1S 0.00000 0.00000 0.00000 -0.00048 0.00000 76 2S 0.00000 0.00013 -0.00048 0.00997 0.00000 77 2PX 0.00000 0.00002 0.00000 0.00000 0.01141 78 2PY 0.00000 0.00042 -0.00261 0.04062 0.00000 79 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 80 3S 0.00012 0.00176 -0.00045 0.01194 0.00000 81 3PX -0.00001 0.00003 0.00000 0.00000 0.01948 82 3PY 0.00026 0.00279 -0.00180 0.02281 0.00000 83 3PZ -0.00001 -0.00003 0.00000 0.00000 0.00000 84 4XX 0.00000 0.00000 0.00000 -0.00043 0.00000 85 4YY 0.00000 -0.00001 -0.00027 0.00364 0.00000 86 4ZZ 0.00000 0.00000 0.00000 -0.00048 0.00000 87 4XY 0.00000 -0.00001 0.00000 0.00000 0.00196 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00001 0.00000 -0.00007 0.00000 92 2PX 0.00000 0.00000 0.00000 -0.00007 0.00000 93 2PY 0.00000 0.00003 0.00000 -0.00024 -0.00002 94 2PZ 0.00000 0.00000 0.00000 -0.00003 -0.00004 95 3S 0.00001 0.00023 0.00006 -0.00149 -0.00090 96 3PX 0.00000 0.00001 0.00003 -0.00071 -0.00003 97 3PY 0.00000 0.00011 0.00011 -0.00224 -0.00036 98 3PZ 0.00000 0.00000 0.00001 -0.00024 -0.00062 99 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00003 0.00001 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 102 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00001 0.00000 0.00013 0.00002 107 15 H 1S 0.00000 0.00000 0.00000 -0.00020 -0.00008 108 2S 0.00000 -0.00015 0.00021 -0.00292 -0.00096 109 16 H 1S 0.00000 0.00001 0.00000 0.00000 0.00001 110 2S -0.00001 -0.00009 0.00002 -0.00031 0.00032 61 62 63 64 65 61 2PY 0.41396 62 2PZ 0.00000 0.38780 63 3S 0.00000 0.00000 0.21077 64 3PX 0.00000 0.00000 0.00000 0.11153 65 3PY 0.07497 0.00000 0.00000 0.00000 0.04789 66 3PZ 0.00000 0.08943 0.00000 0.00000 0.00000 67 4XX 0.00000 0.00000 -0.00345 0.00000 0.00000 68 4YY 0.00000 0.00000 -0.00143 0.00000 0.00000 69 4ZZ 0.00000 0.00000 -0.00188 0.00000 0.00000 70 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 11 H 1S 0.02146 0.05179 0.04231 0.00885 0.01091 74 2S 0.01380 0.03549 0.03460 0.00565 0.01007 75 12 C 1S -0.00261 0.00000 -0.00045 0.00000 -0.00180 76 2S 0.04062 0.00000 0.01194 0.00000 0.02281 77 2PX 0.00000 0.00000 0.00000 0.01948 0.00000 78 2PY 0.09660 0.00000 0.03239 0.00000 0.01794 79 2PZ 0.00000 0.00851 0.00000 0.00000 0.00000 80 3S 0.03239 0.00000 0.00107 0.00000 0.01712 81 3PX 0.00000 0.00000 0.00000 0.02526 0.00000 82 3PY 0.01794 0.00000 0.01712 0.00000 0.00250 83 3PZ 0.00000 0.01764 0.00000 0.00000 0.00000 84 4XX -0.00105 0.00000 -0.00132 0.00000 -0.00140 85 4YY 0.00209 0.00000 0.00381 0.00000 0.00101 86 4ZZ -0.00113 0.00000 -0.00154 0.00000 -0.00106 87 4XY 0.00000 0.00000 0.00000 0.00091 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00207 0.00000 0.00000 0.00000 90 13 C 1S 0.00000 0.00000 0.00002 -0.00003 0.00010 91 2S -0.00024 -0.00005 -0.00082 0.00033 -0.00168 92 2PX -0.00019 -0.00005 0.00084 -0.00041 0.00026 93 2PY -0.00049 -0.00007 -0.00412 0.00057 -0.00462 94 2PZ -0.00009 0.00000 0.00046 -0.00007 -0.00064 95 3S -0.00155 -0.00128 -0.00220 0.00000 -0.00395 96 3PX -0.00101 -0.00081 0.00306 -0.00287 0.00137 97 3PY -0.00063 -0.00068 -0.00735 0.00077 -0.00357 98 3PZ -0.00117 -0.00010 0.00024 -0.00123 -0.00231 99 4XX -0.00001 0.00001 0.00000 -0.00011 -0.00011 100 4YY 0.00013 0.00001 0.00046 0.00003 0.00063 101 4ZZ -0.00001 0.00000 -0.00022 0.00009 -0.00017 102 4XY 0.00004 0.00000 0.00005 0.00000 0.00007 103 4XZ -0.00001 0.00000 -0.00002 0.00000 -0.00002 104 4YZ 0.00003 0.00000 0.00003 0.00004 0.00004 105 14 H 1S 0.00000 0.00000 0.00012 -0.00001 0.00026 106 2S 0.00042 0.00002 0.00176 0.00003 0.00279 107 15 H 1S -0.00060 -0.00007 -0.00437 0.00017 -0.00215 108 2S -0.00840 -0.00147 -0.01684 0.00070 -0.00963 109 16 H 1S -0.00001 -0.00001 -0.00084 0.00009 -0.00045 110 2S -0.00086 -0.00035 -0.00524 0.00048 -0.00221 66 67 68 69 70 66 3PZ 0.08313 67 4XX 0.00000 0.00089 68 4YY 0.00000 -0.00007 0.00115 69 4ZZ 0.00000 0.00009 -0.00008 0.00094 70 4XY 0.00000 0.00000 0.00000 0.00000 0.00095 71 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 11 H 1S 0.02306 -0.00030 -0.00095 0.00187 0.00108 74 2S 0.02224 0.00041 -0.00160 0.00282 0.00025 75 12 C 1S 0.00000 0.00000 -0.00027 0.00000 0.00000 76 2S 0.00000 -0.00043 0.00364 -0.00048 0.00000 77 2PX 0.00000 0.00000 0.00000 0.00000 0.00196 78 2PY 0.00000 -0.00105 0.00209 -0.00113 0.00000 79 2PZ 0.01764 0.00000 0.00000 0.00000 0.00000 80 3S 0.00000 -0.00132 0.00381 -0.00154 0.00000 81 3PX 0.00000 0.00000 0.00000 0.00000 0.00091 82 3PY 0.00000 -0.00140 0.00101 -0.00106 0.00000 83 3PZ 0.02738 0.00000 0.00000 0.00000 0.00000 84 4XX 0.00000 0.00001 -0.00004 0.00001 0.00000 85 4YY 0.00000 -0.00004 -0.00009 -0.00004 0.00000 86 4ZZ 0.00000 0.00001 -0.00004 0.00002 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 -0.00013 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00076 0.00000 0.00000 0.00000 0.00000 90 13 C 1S -0.00001 0.00000 0.00000 0.00000 0.00000 91 2S -0.00011 0.00000 0.00001 0.00000 0.00002 92 2PX 0.00029 0.00000 0.00000 0.00000 0.00000 93 2PY 0.00054 0.00000 0.00006 0.00000 0.00005 94 2PZ -0.00040 0.00000 0.00001 0.00000 0.00003 95 3S -0.00115 -0.00002 0.00012 0.00010 0.00014 96 3PX -0.00039 0.00009 -0.00008 -0.00002 0.00002 97 3PY 0.00036 0.00000 0.00020 0.00008 0.00014 98 3PZ -0.00164 -0.00005 0.00004 0.00004 0.00010 99 4XX 0.00016 0.00000 0.00000 0.00000 0.00000 100 4YY -0.00003 0.00000 0.00000 0.00000 0.00000 101 4ZZ -0.00008 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00003 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 106 2S -0.00003 0.00000 -0.00001 0.00000 -0.00001 107 15 H 1S 0.00036 0.00000 0.00003 0.00000 0.00003 108 2S 0.00030 0.00011 -0.00012 0.00014 0.00013 109 16 H 1S -0.00083 0.00000 0.00000 0.00000 0.00000 110 2S -0.00318 0.00001 -0.00003 0.00004 -0.00002 71 72 73 74 75 71 4XZ 0.00067 72 4YZ 0.00000 0.00115 73 11 H 1S 0.00192 0.00213 0.21730 74 2S 0.00033 0.00049 0.11673 0.16668 75 12 C 1S 0.00000 0.00000 0.00000 0.00021 2.05245 76 2S 0.00000 0.00000 -0.00020 -0.00292 -0.01388 77 2PX 0.00000 0.00000 -0.00008 -0.00096 0.00000 78 2PY 0.00000 0.00000 -0.00060 -0.00840 0.00000 79 2PZ 0.00000 0.00207 -0.00007 -0.00147 0.00000 80 3S 0.00000 0.00000 -0.00437 -0.01684 -0.02823 81 3PX 0.00000 0.00000 0.00017 0.00070 0.00000 82 3PY 0.00000 0.00000 -0.00215 -0.00963 0.00000 83 3PZ 0.00000 0.00076 0.00036 0.00030 0.00000 84 4XX 0.00000 0.00000 0.00000 0.00011 -0.00113 85 4YY 0.00000 0.00000 0.00003 -0.00012 -0.00135 86 4ZZ 0.00000 0.00000 0.00000 0.00014 -0.00128 87 4XY 0.00000 0.00000 0.00003 0.00013 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 -0.00023 0.00006 0.00028 0.00000 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00001 0.00000 0.00014 -0.00056 92 2PX 0.00000 0.00004 0.00000 0.00019 -0.00122 93 2PY 0.00000 0.00002 0.00000 0.00025 -0.00084 94 2PZ 0.00000 0.00000 0.00000 0.00009 -0.00090 95 3S 0.00001 0.00009 0.00012 0.00195 -0.00078 96 3PX 0.00000 0.00017 0.00012 0.00155 -0.00106 97 3PY 0.00001 0.00007 0.00009 0.00146 -0.00083 98 3PZ 0.00000 0.00002 0.00007 0.00065 -0.00049 99 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 100 4YY 0.00000 0.00000 0.00000 -0.00002 0.00001 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 102 4XY 0.00000 0.00000 0.00000 0.00000 -0.00009 103 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00010 104 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00007 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 -0.00015 0.00017 107 15 H 1S 0.00000 0.00006 -0.00002 -0.00111 -0.00195 108 2S 0.00000 0.00028 -0.00111 -0.00577 -0.00108 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00001 -0.00003 0.00000 -0.00001 0.00020 76 77 78 79 80 76 2S 0.32858 77 2PX 0.00000 0.36527 78 2PY 0.00000 0.00000 0.41396 79 2PZ 0.00000 0.00000 0.00000 0.38780 80 3S 0.19359 0.00000 0.00000 0.00000 0.21077 81 3PX 0.00000 0.09868 0.00000 0.00000 0.00000 82 3PY 0.00000 0.00000 0.07497 0.00000 0.00000 83 3PZ 0.00000 0.00000 0.00000 0.08943 0.00000 84 4XX -0.00691 0.00000 0.00000 0.00000 -0.00345 85 4YY -0.00214 0.00000 0.00000 0.00000 -0.00143 86 4ZZ -0.00395 0.00000 0.00000 0.00000 -0.00188 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 C 1S -0.00060 -0.00141 -0.00078 -0.00087 0.00022 91 2S 0.01187 0.02037 0.01124 0.01204 0.00456 92 2PX 0.01856 -0.00179 0.01936 0.03548 0.00494 93 2PY 0.01223 0.02035 0.00101 0.00947 0.00958 94 2PZ 0.01316 0.03035 0.01092 0.00044 0.00775 95 3S 0.01484 0.02309 0.00880 0.01334 -0.00506 96 3PX 0.01296 0.00351 0.00899 0.02073 -0.00320 97 3PY 0.00945 0.00841 -0.00242 0.00430 0.00699 98 3PZ 0.00551 0.01438 0.00436 0.00146 0.00466 99 4XX 0.00037 -0.00086 0.00073 0.00091 0.00091 100 4YY -0.00035 -0.00002 -0.00043 0.00003 -0.00082 101 4ZZ -0.00025 0.00004 0.00009 -0.00060 0.00017 102 4XY 0.00096 0.00025 -0.00003 0.00125 0.00024 103 4XZ 0.00093 0.00023 0.00103 -0.00006 0.00026 104 4YZ 0.00074 0.00115 -0.00003 0.00004 0.00022 105 14 H 1S -0.00019 -0.00015 -0.00048 -0.00005 -0.00272 106 2S -0.00267 -0.00205 -0.00619 -0.00010 -0.00812 107 15 H 1S 0.03074 0.02516 0.02147 0.05179 0.04231 108 2S 0.01155 0.01640 0.01380 0.03549 0.03460 109 16 H 1S -0.00019 -0.00024 -0.00002 -0.00040 -0.00112 110 2S -0.00346 -0.00315 0.00014 -0.00601 -0.00369 81 82 83 84 85 81 3PX 0.11153 82 3PY 0.00000 0.04789 83 3PZ 0.00000 0.00000 0.08313 84 4XX 0.00000 0.00000 0.00000 0.00089 85 4YY 0.00000 0.00000 0.00000 -0.00007 0.00115 86 4ZZ 0.00000 0.00000 0.00000 0.00009 -0.00008 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 C 1S -0.00092 -0.00042 0.00016 -0.00002 0.00001 91 2S 0.01216 0.00475 0.00100 0.00033 -0.00034 92 2PX 0.00576 0.00892 0.01352 -0.00069 -0.00007 93 2PY 0.00608 -0.00021 -0.00102 0.00063 -0.00048 94 2PZ 0.01273 0.00352 0.00278 0.00071 -0.00009 95 3S 0.01585 0.00225 0.00025 0.00076 -0.00077 96 3PX 0.02180 0.00760 0.01397 -0.00128 0.00026 97 3PY 0.00353 -0.00011 -0.00054 0.00040 -0.00082 98 3PZ 0.01141 0.00135 0.00763 0.00104 -0.00027 99 4XX -0.00151 0.00062 0.00131 -0.00001 -0.00003 100 4YY 0.00017 -0.00047 0.00019 -0.00005 0.00005 101 4ZZ 0.00104 -0.00029 -0.00102 0.00005 -0.00008 102 4XY 0.00002 0.00000 0.00013 -0.00003 0.00000 103 4XZ -0.00002 0.00011 0.00007 0.00000 -0.00007 104 4YZ 0.00017 0.00000 0.00004 -0.00001 0.00000 105 14 H 1S -0.00037 -0.00045 0.00034 -0.00001 0.00010 106 2S -0.00298 -0.00322 0.00166 -0.00023 0.00096 107 15 H 1S 0.00885 0.01091 0.02306 -0.00030 -0.00095 108 2S 0.00565 0.01007 0.02224 0.00041 -0.00160 109 16 H 1S -0.00025 -0.00049 -0.00225 0.00001 -0.00001 110 2S -0.00126 -0.00045 -0.00783 0.00010 -0.00028 86 87 88 89 90 86 4ZZ 0.00094 87 4XY 0.00000 0.00095 88 4XZ 0.00000 0.00000 0.00067 89 4YZ 0.00000 0.00000 0.00000 0.00115 90 13 C 1S 0.00000 -0.00009 -0.00008 -0.00008 2.05425 91 2S -0.00006 0.00095 0.00078 0.00080 -0.01359 92 2PX 0.00014 0.00016 0.00014 0.00129 0.00000 93 2PY 0.00031 -0.00001 0.00105 -0.00001 0.00000 94 2PZ -0.00052 0.00132 -0.00007 0.00003 0.00000 95 3S -0.00029 0.00050 0.00024 0.00045 -0.03429 96 3PX 0.00065 0.00001 0.00000 0.00035 0.00000 97 3PY 0.00011 -0.00001 0.00013 -0.00002 0.00000 98 3PZ -0.00083 0.00026 0.00003 0.00003 0.00000 99 4XX 0.00002 -0.00001 0.00000 -0.00008 -0.00095 100 4YY -0.00009 0.00001 -0.00011 0.00001 -0.00152 101 4ZZ 0.00003 -0.00011 0.00002 -0.00002 -0.00138 102 4XY -0.00005 0.00001 0.00000 0.00002 0.00000 103 4XZ 0.00001 -0.00001 0.00003 0.00000 0.00000 104 4YZ -0.00002 0.00001 -0.00001 0.00000 0.00000 105 14 H 1S -0.00001 0.00003 -0.00001 0.00002 -0.00197 106 2S -0.00027 0.00007 -0.00006 0.00006 -0.00116 107 15 H 1S 0.00187 0.00108 0.00192 0.00213 0.00000 108 2S 0.00282 0.00025 0.00033 0.00049 0.00027 109 16 H 1S 0.00008 -0.00001 0.00005 0.00000 -0.00201 110 2S 0.00080 -0.00005 0.00019 -0.00003 -0.00097 91 92 93 94 95 91 2S 0.32094 92 2PX 0.00000 0.34491 93 2PY 0.00000 0.00000 0.41157 94 2PZ 0.00000 0.00000 0.00000 0.39499 95 3S 0.23879 0.00000 0.00000 0.00000 0.29360 96 3PX 0.00000 0.12171 0.00000 0.00000 0.00000 97 3PY 0.00000 0.00000 0.09039 0.00000 0.00000 98 3PZ 0.00000 0.00000 0.00000 0.10191 0.00000 99 4XX -0.00940 0.00000 0.00000 0.00000 -0.00736 100 4YY 0.00139 0.00000 0.00000 0.00000 0.00149 101 4ZZ -0.00125 0.00000 0.00000 0.00000 -0.00031 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.03177 0.00026 0.09682 0.00120 0.03597 106 2S 0.01562 -0.00004 0.06063 0.00080 0.01330 107 15 H 1S -0.00024 -0.00034 -0.00001 -0.00039 -0.00442 108 2S -0.00402 -0.00545 -0.00013 -0.00538 -0.01661 109 16 H 1S 0.03247 0.00962 0.01229 0.07671 0.04030 110 2S 0.01562 0.00596 0.00788 0.04558 0.01783 96 97 98 99 100 96 3PX 0.14698 97 3PY 0.00000 0.06339 98 3PZ 0.00000 0.00000 0.09032 99 4XX 0.00000 0.00000 0.00000 0.00137 100 4YY 0.00000 0.00000 0.00000 -0.00013 0.00173 101 4ZZ 0.00000 0.00000 0.00000 -0.00004 -0.00024 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00014 0.05192 0.00020 -0.00095 0.00733 106 2S -0.00027 0.04997 0.00009 -0.00144 0.00615 107 15 H 1S -0.00289 -0.00020 -0.00200 0.00003 -0.00001 108 2S -0.01156 -0.00053 -0.00658 0.00021 -0.00041 109 16 H 1S 0.00519 0.00532 0.04264 -0.00093 -0.00111 110 2S 0.00462 0.00552 0.03913 -0.00101 -0.00284 101 102 103 104 105 101 4ZZ 0.00147 102 4XY 0.00000 0.00043 103 4XZ 0.00000 0.00000 0.00052 104 4YZ 0.00000 0.00000 0.00000 0.00060 105 14 H 1S -0.00109 0.00000 0.00001 0.00012 0.21453 106 2S -0.00311 0.00000 0.00000 0.00001 0.10829 107 15 H 1S 0.00007 -0.00001 0.00006 0.00000 -0.00002 108 2S 0.00084 -0.00004 0.00017 -0.00003 -0.00099 109 16 H 1S 0.00482 0.00021 0.00092 0.00155 -0.00053 110 2S 0.00486 0.00005 0.00015 0.00028 -0.00827 106 107 108 109 110 106 2S 0.14219 107 15 H 1S -0.00110 0.21730 108 2S -0.00521 0.11673 0.16668 109 16 H 1S -0.00859 0.00000 0.00039 0.21517 110 2S -0.02577 0.00042 0.00464 0.10602 0.13734 Gross orbital populations: 1 1 1 C 1S 1.99209 2 2S 0.69808 3 2PX 0.57339 4 2PY 0.74476 5 2PZ 0.71319 6 3S 0.60741 7 3PX 0.41474 8 3PY 0.22770 9 3PZ 0.31604 10 4XX -0.02015 11 4YY 0.00176 12 4ZZ 0.00727 13 4XY 0.00611 14 4XZ 0.00290 15 4YZ 0.01224 16 2 H 1S 0.52921 17 2S 0.32549 18 3 H 1S 0.52903 19 2S 0.31873 20 4 C 1S 1.99209 21 2S 0.69808 22 2PX 0.57339 23 2PY 0.74476 24 2PZ 0.71319 25 3S 0.60741 26 3PX 0.41474 27 3PY 0.22770 28 3PZ 0.31604 29 4XX -0.02015 30 4YY 0.00176 31 4ZZ 0.00727 32 4XY 0.00611 33 4XZ 0.00290 34 4YZ 0.01224 35 5 H 1S 0.52903 36 2S 0.31873 37 6 H 1S 0.52921 38 2S 0.32549 39 7 C 1S 1.99218 40 2S 0.70172 41 2PX 0.60046 42 2PY 0.73022 43 2PZ 0.69996 44 3S 0.62304 45 3PX 0.37682 46 3PY 0.28780 47 3PZ 0.31367 48 4XX -0.01613 49 4YY 0.01096 50 4ZZ 0.00287 51 4XY 0.00384 52 4XZ 0.00452 53 4YZ 0.00496 54 8 H 1S 0.53077 55 2S 0.31341 56 9 H 1S 0.53023 57 2S 0.32949 58 10 C 1S 1.99185 59 2S 0.70935 60 2PX 0.64241 61 2PY 0.75039 62 2PZ 0.67937 63 3S 0.49130 64 3PX 0.32132 65 3PY 0.19553 66 3PZ 0.29024 67 4XX -0.01238 68 4YY 0.00187 69 4ZZ -0.00540 70 4XY 0.00867 71 4XZ 0.00528 72 4YZ 0.00989 73 11 H 1S 0.53357 74 2S 0.34595 75 12 C 1S 1.99185 76 2S 0.70935 77 2PX 0.64241 78 2PY 0.75039 79 2PZ 0.67937 80 3S 0.49130 81 3PX 0.32132 82 3PY 0.19554 83 3PZ 0.29023 84 4XX -0.01238 85 4YY 0.00187 86 4ZZ -0.00540 87 4XY 0.00867 88 4XZ 0.00528 89 4YZ 0.00989 90 13 C 1S 1.99218 91 2S 0.70172 92 2PX 0.60046 93 2PY 0.73022 94 2PZ 0.69996 95 3S 0.62304 96 3PX 0.37682 97 3PY 0.28780 98 3PZ 0.31366 99 4XX -0.01613 100 4YY 0.01096 101 4ZZ 0.00287 102 4XY 0.00384 103 4XZ 0.00452 104 4YZ 0.00496 105 14 H 1S 0.53023 106 2S 0.32949 107 15 H 1S 0.53357 108 2S 0.34595 109 16 H 1S 0.53077 110 2S 0.31341 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.023116 0.376815 0.382184 0.570245 -0.034304 -0.038184 2 H 0.376815 0.570651 -0.042359 -0.038185 0.004828 -0.008126 3 H 0.382184 -0.042359 0.553318 -0.034304 -0.007933 0.004827 4 C 0.570245 -0.038185 -0.034304 5.023116 0.382184 0.376815 5 H -0.034304 0.004828 -0.007933 0.382184 0.553319 -0.042359 6 H -0.038184 -0.008126 0.004827 0.376815 -0.042359 0.570650 7 C 0.090642 -0.008624 -0.007010 -0.014197 0.000601 0.000868 8 H -0.013430 -0.002766 0.000917 -0.006334 -0.000001 0.000433 9 H -0.004595 0.000387 -0.000779 0.000937 -0.000023 -0.000025 10 C -0.013623 0.000309 -0.002515 -0.022234 0.000448 0.000524 11 H 0.000600 -0.000044 0.000400 -0.000100 -0.000006 0.000006 12 C -0.022235 0.000524 0.000448 -0.013625 -0.002515 0.000309 13 C -0.014198 0.000868 0.000601 0.090642 -0.007011 -0.008625 14 H 0.000937 -0.000025 -0.000023 -0.004596 -0.000780 0.000387 15 H -0.000100 0.000006 -0.000006 0.000600 0.000400 -0.000044 16 H -0.006334 0.000433 -0.000001 -0.013431 0.000918 -0.002766 7 8 9 10 11 12 1 C 0.090642 -0.013430 -0.004595 -0.013623 0.000600 -0.022235 2 H -0.008624 -0.002766 0.000387 0.000309 -0.000044 0.000524 3 H -0.007010 0.000917 -0.000779 -0.002515 0.000400 0.000448 4 C -0.014197 -0.006334 0.000937 -0.022234 -0.000100 -0.013625 5 H 0.000601 -0.000001 -0.000023 0.000448 -0.000006 -0.002515 6 H 0.000868 0.000433 -0.000025 0.000524 0.000006 0.000309 7 C 5.097540 0.370661 0.362287 0.564508 -0.059617 -0.043039 8 H 0.370661 0.564548 -0.043161 -0.029618 0.005452 -0.013395 9 H 0.362287 -0.043161 0.573309 -0.026899 -0.007310 0.005466 10 C 0.564508 -0.029618 -0.026899 4.789080 0.369500 0.546477 11 H -0.059617 0.005452 -0.007310 0.369500 0.617450 -0.045290 12 C -0.043039 -0.013395 0.005466 0.546477 -0.045290 4.789081 13 C -0.030612 0.005838 0.000390 -0.043039 0.006653 0.564507 14 H 0.000390 -0.000092 -0.000007 0.005466 -0.000159 -0.026899 15 H 0.006653 -0.000012 -0.000159 -0.045290 -0.008003 0.369500 16 H 0.005838 0.005138 -0.000092 -0.013396 -0.000012 -0.029618 13 14 15 16 1 C -0.014198 0.000937 -0.000100 -0.006334 2 H 0.000868 -0.000025 0.000006 0.000433 3 H 0.000601 -0.000023 -0.000006 -0.000001 4 C 0.090642 -0.004596 0.000600 -0.013431 5 H -0.007011 -0.000780 0.000400 0.000918 6 H -0.008625 0.000387 -0.000044 -0.002766 7 C -0.030612 0.000390 0.006653 0.005838 8 H 0.005838 -0.000092 -0.000012 0.005138 9 H 0.000390 -0.000007 -0.000159 -0.000092 10 C -0.043039 0.005466 -0.045290 -0.013396 11 H 0.006653 -0.000159 -0.008003 -0.000012 12 C 0.564507 -0.026899 0.369500 -0.029618 13 C 5.097542 0.362287 -0.059617 0.370661 14 H 0.362287 0.573309 -0.007310 -0.043161 15 H -0.059617 -0.007310 0.617449 0.005452 16 H 0.370661 -0.043161 0.005452 0.564548 Mulliken charges: 1 1 C -0.297535 2 H 0.145307 3 H 0.152235 4 C -0.297535 5 H 0.152234 6 H 0.145308 7 C -0.336887 8 H 0.155821 9 H 0.140275 10 C -0.079697 11 H 0.120480 12 C -0.079696 13 C -0.336887 14 H 0.140275 15 H 0.120480 16 H 0.155821 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000007 4 C 0.000008 7 C -0.040791 10 C 0.040783 12 C 0.040784 13 C -0.040790 Electronic spatial extent (au): = 615.1456 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3943 Y= 0.0000 Z= 0.0066 Tot= 0.3944 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6397 YY= -35.6271 ZZ= -36.6987 XY= 0.0001 XZ= 2.5886 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9845 YY= 2.0281 ZZ= 0.9564 XY= 0.0001 XZ= 2.5886 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6318 YYY= 0.0000 ZZZ= 0.1695 XYY= 1.1116 XXY= 0.0000 XXZ= -1.8787 XZZ= 1.1864 YZZ= 0.0000 YYZ= -1.1639 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1258 YYYY= -313.5801 ZZZZ= -102.6196 XXXY= 0.0005 XXXZ= 16.8038 YYYX= 0.0006 YYYZ= -0.0001 ZZZX= 2.7291 ZZZY= -0.0001 XXYY= -122.2787 XXZZ= -82.8067 YYZZ= -71.9662 XXYZ= -0.0001 YYXZ= 4.1389 ZZXY= -0.0001 N-N= 2.239832649988D+02 E-N=-9.900908438235D+02 KE= 2.321593949954D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.185307 15.884895 2 O -10.185294 15.882252 3 O -10.180973 15.878643 4 O -10.180382 15.889376 5 O -10.175700 15.876229 6 O -10.175197 15.885938 7 O -0.800264 1.459453 8 O -0.739312 1.504168 9 O -0.710801 1.510877 10 O -0.617144 1.380732 11 O -0.575811 1.289971 12 O -0.514845 1.306495 13 O -0.484993 0.939420 14 O -0.458414 0.945739 15 O -0.421554 1.228832 16 O -0.401228 1.247941 17 O -0.399904 1.130149 18 O -0.361254 1.135903 19 O -0.350040 1.226348 20 O -0.337462 1.174032 21 O -0.335089 0.968368 22 O -0.221105 1.137818 23 O -0.218921 1.196121 24 V -0.008602 1.398182 25 V 0.019584 1.404218 26 V 0.096113 0.931843 27 V 0.109806 0.882093 28 V 0.125102 1.613570 29 V 0.143897 0.879597 30 V 0.146745 1.063226 31 V 0.152167 0.997871 32 V 0.172589 1.036924 33 V 0.203534 1.222061 34 V 0.205530 0.992448 35 V 0.239714 1.091914 36 V 0.250016 1.128418 37 V 0.293467 1.369465 38 V 0.324236 1.238539 39 V 0.364902 1.499045 40 V 0.431819 1.411322 41 V 0.466038 1.532490 42 V 0.505008 1.574751 43 V 0.523900 1.618743 44 V 0.555611 1.879862 45 V 0.577123 1.939557 46 V 0.584256 1.751120 47 V 0.615809 1.783523 48 V 0.627046 2.388069 49 V 0.643079 2.068222 50 V 0.657927 2.211942 51 V 0.672460 1.947962 52 V 0.675424 2.385038 53 V 0.730264 2.462844 54 V 0.745279 2.539882 55 V 0.821012 2.570331 56 V 0.854567 2.813899 57 V 0.864381 2.532459 58 V 0.864605 2.888848 59 V 0.867206 2.865639 60 V 0.884810 2.849890 61 V 0.893858 2.572627 62 V 0.938568 2.742363 63 V 0.954065 2.625989 64 V 0.961269 2.620715 65 V 0.989676 2.655349 66 V 1.007515 2.267281 67 V 1.059711 2.315854 68 V 1.070440 2.305367 69 V 1.111728 2.483518 70 V 1.160853 2.262658 71 V 1.232201 2.332394 72 V 1.288517 2.253039 73 V 1.386703 2.461813 74 V 1.397956 2.553845 75 V 1.495522 2.678766 76 V 1.529708 2.643649 77 V 1.609278 2.800346 78 V 1.612277 2.739859 79 V 1.739608 2.933865 80 V 1.765007 2.937620 81 V 1.829715 3.011940 82 V 1.921685 3.075446 83 V 1.932273 3.255102 84 V 1.961078 3.111341 85 V 1.975767 3.274098 86 V 1.992857 3.313084 87 V 2.035615 3.415015 88 V 2.053451 3.288610 89 V 2.090326 3.447419 90 V 2.130531 3.536845 91 V 2.195238 3.547522 92 V 2.197774 3.484849 93 V 2.252003 3.599257 94 V 2.277814 3.511746 95 V 2.278320 3.519844 96 V 2.431923 3.691525 97 V 2.528527 4.114955 98 V 2.576605 4.024254 99 V 2.604569 4.395005 100 V 2.609234 3.964821 101 V 2.671197 4.158392 102 V 2.700699 4.543459 103 V 2.870209 4.727181 104 V 3.050020 4.809411 105 V 4.120154 10.153626 106 V 4.228970 10.370550 107 V 4.279249 10.129170 108 V 4.287425 10.294642 109 V 4.432526 10.396476 110 V 4.536931 10.242776 Total kinetic energy from orbitals= 2.321593949954D+02 1|1| IMPERIAL COLLEGE-CHWS-283|FTS|RB3LYP|6-31G(d)|C6H10|EFR114|03-Nov -2016|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integ ral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.300 3127411,1.3918729207,-0.0173329821|H,-2.8230316028,1.935533637,0.76446 7843|H,-2.1675194542,1.9345963743,-0.9464600475|C,-2.3029416762,0.0058 045426,-0.0172452536|H,-2.1722001517,-0.5375345941,-0.9463035267|H,-2. 8277246055,-0.535772848,0.7646184999|C,-0.2987265256,2.13230999,0.7624 945797|H,-0.6499523366,1.7640204145,1.7195923295|H,-0.3459615604,3.212 7708217,0.650285696|C,0.5993289453,1.3969242894,0.010435098|H,1.172229 995,1.9056317971,-0.763573008|C,0.5966427686,-0.0102812716,0.010536297 9|C,-0.3042126661,-0.7421223548,0.7627042|H,-0.3555744579,-1.822411470 7,0.6506558566|H,1.1675961364,-0.5212842736,-0.7633988318|H,-0.6540257 873,-0.3723518143,1.7197482491||Version=EM64W-G09RevD.01|State=1-A|HF= -234.5438856|RMSD=2.963e-009|RMSF=4.446e-006|Dipole=-0.1551465,0.00028 77,-0.0022432|Quadrupole=-2.0960762,1.5077988,0.5882773,0.0067379,-2.0 121528,0.0037647|PG=C01 [X(C6H10)]||@ TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 4 minutes 43.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 03 14:21:11 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 1\new attempt\final attempt\mo631gd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.3003127411,1.3918729207,-0.0173329821 H,0,-2.8230316028,1.935533637,0.764467843 H,0,-2.1675194542,1.9345963743,-0.9464600475 C,0,-2.3029416762,0.0058045426,-0.0172452536 H,0,-2.1722001517,-0.5375345941,-0.9463035267 H,0,-2.8277246055,-0.535772848,0.7646184999 C,0,-0.2987265256,2.13230999,0.7624945797 H,0,-0.6499523366,1.7640204145,1.7195923295 H,0,-0.3459615604,3.2127708217,0.650285696 C,0,0.5993289453,1.3969242894,0.010435098 H,0,1.172229995,1.9056317971,-0.763573008 C,0,0.5966427686,-0.0102812716,0.0105362979 C,0,-0.3042126661,-0.7421223548,0.7627042 H,0,-0.3555744579,-1.8224114707,0.6506558566 H,0,1.1675961364,-0.5212842736,-0.7633988318 H,0,-0.6540257873,-0.3723518143,1.7197482491 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0863 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0842 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3861 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.2722 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0842 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0863 calculate D2E/DX2 analytically ! ! R7 R(4,13) 2.2721 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.084 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0873 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.3831 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0891 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.4072 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.3831 calculate D2E/DX2 analytically ! ! R14 R(12,15) 1.0891 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0873 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.084 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.162 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.9681 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 90.7905 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.0574 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 91.3237 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 109.1184 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.0573 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 119.9683 calculate D2E/DX2 analytically ! ! A9 A(1,4,13) 109.1186 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 115.162 calculate D2E/DX2 analytically ! ! A11 A(5,4,13) 91.3241 calculate D2E/DX2 analytically ! ! A12 A(6,4,13) 90.7899 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 84.6574 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 104.4855 calculate D2E/DX2 analytically ! ! A15 A(1,7,10) 102.2457 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 114.4979 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 120.6536 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 120.03 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 118.6633 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 122.0342 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 117.9146 calculate D2E/DX2 analytically ! ! A22 A(10,12,13) 122.034 calculate D2E/DX2 analytically ! ! A23 A(10,12,15) 117.9146 calculate D2E/DX2 analytically ! ! A24 A(13,12,15) 118.6634 calculate D2E/DX2 analytically ! ! A25 A(4,13,12) 102.2458 calculate D2E/DX2 analytically ! ! A26 A(4,13,14) 104.4848 calculate D2E/DX2 analytically ! ! A27 A(4,13,16) 84.6582 calculate D2E/DX2 analytically ! ! A28 A(12,13,14) 120.0301 calculate D2E/DX2 analytically ! ! A29 A(12,13,16) 120.6534 calculate D2E/DX2 analytically ! ! A30 A(14,13,16) 114.498 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 154.2543 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0005 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,13) -102.5161 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 0.0005 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -154.2533 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,13) 103.2301 calculate D2E/DX2 analytically ! ! D7 D(7,1,4,5) -103.2286 calculate D2E/DX2 analytically ! ! D8 D(7,1,4,6) 102.5176 calculate D2E/DX2 analytically ! ! D9 D(7,1,4,13) 0.001 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) 51.4785 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,9) -62.4743 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,10) 171.7233 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,8) 166.6704 calculate D2E/DX2 analytically ! ! D14 D(3,1,7,9) 52.7176 calculate D2E/DX2 analytically ! ! D15 D(3,1,7,10) -73.0848 calculate D2E/DX2 analytically ! ! D16 D(4,1,7,8) -70.7645 calculate D2E/DX2 analytically ! ! D17 D(4,1,7,9) 175.2827 calculate D2E/DX2 analytically ! ! D18 D(4,1,7,10) 49.4803 calculate D2E/DX2 analytically ! ! D19 D(1,4,13,12) -49.4823 calculate D2E/DX2 analytically ! ! D20 D(1,4,13,14) -175.2846 calculate D2E/DX2 analytically ! ! D21 D(1,4,13,16) 70.7625 calculate D2E/DX2 analytically ! ! D22 D(5,4,13,12) 73.0828 calculate D2E/DX2 analytically ! ! D23 D(5,4,13,14) -52.7194 calculate D2E/DX2 analytically ! ! D24 D(5,4,13,16) -166.6724 calculate D2E/DX2 analytically ! ! D25 D(6,4,13,12) -171.7253 calculate D2E/DX2 analytically ! ! D26 D(6,4,13,14) 62.4725 calculate D2E/DX2 analytically ! ! D27 D(6,4,13,16) -51.4805 calculate D2E/DX2 analytically ! ! D28 D(1,7,10,11) 108.3502 calculate D2E/DX2 analytically ! ! D29 D(1,7,10,12) -57.9162 calculate D2E/DX2 analytically ! ! D30 D(8,7,10,11) -160.6255 calculate D2E/DX2 analytically ! ! D31 D(8,7,10,12) 33.1081 calculate D2E/DX2 analytically ! ! D32 D(9,7,10,11) -6.5543 calculate D2E/DX2 analytically ! ! D33 D(9,7,10,12) -172.8207 calculate D2E/DX2 analytically ! ! D34 D(7,10,12,13) -0.0001 calculate D2E/DX2 analytically ! ! D35 D(7,10,12,15) 166.3644 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,13) -166.3646 calculate D2E/DX2 analytically ! ! D37 D(11,10,12,15) -0.0001 calculate D2E/DX2 analytically ! ! D38 D(10,12,13,4) 57.9172 calculate D2E/DX2 analytically ! ! D39 D(10,12,13,14) 172.8209 calculate D2E/DX2 analytically ! ! D40 D(10,12,13,16) -33.1081 calculate D2E/DX2 analytically ! ! D41 D(15,12,13,4) -108.3492 calculate D2E/DX2 analytically ! ! D42 D(15,12,13,14) 6.5544 calculate D2E/DX2 analytically ! ! D43 D(15,12,13,16) 160.6255 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.300313 1.391873 -0.017333 2 1 0 -2.823032 1.935534 0.764468 3 1 0 -2.167519 1.934596 -0.946460 4 6 0 -2.302942 0.005805 -0.017245 5 1 0 -2.172200 -0.537535 -0.946304 6 1 0 -2.827725 -0.535773 0.764618 7 6 0 -0.298727 2.132310 0.762495 8 1 0 -0.649952 1.764020 1.719592 9 1 0 -0.345962 3.212771 0.650286 10 6 0 0.599329 1.396924 0.010435 11 1 0 1.172230 1.905632 -0.763573 12 6 0 0.596643 -0.010281 0.010536 13 6 0 -0.304213 -0.742122 0.762704 14 1 0 -0.355574 -1.822411 0.650656 15 1 0 1.167596 -0.521284 -0.763399 16 1 0 -0.654026 -0.372352 1.719748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086285 0.000000 3 H 1.084186 1.832204 0.000000 4 C 1.386071 2.146025 2.145231 0.000000 5 H 2.145230 3.076749 2.472135 1.084186 0.000000 6 H 2.146026 2.471311 3.076749 1.086285 1.832203 7 C 2.272163 2.531964 2.540079 3.024384 3.682114 8 H 2.424684 2.379906 3.072449 2.973264 3.836847 9 H 2.753338 2.789310 2.738868 3.815757 4.466434 10 C 2.899779 3.545591 2.976607 3.218564 3.512670 11 H 3.588785 4.277607 3.344879 4.030281 4.145801 12 C 3.218566 4.006093 3.512689 2.899762 2.976580 13 C 3.024369 3.676179 3.682116 2.272143 2.540067 14 H 3.815736 4.497049 4.466434 2.753308 2.738853 15 H 4.030282 4.929041 4.145824 3.588760 3.344840 16 H 2.973248 3.308093 3.836840 2.424680 3.072454 6 7 8 9 10 6 H 0.000000 7 C 3.676208 0.000000 8 H 3.308129 1.083989 0.000000 9 H 4.497088 1.087298 1.826117 0.000000 10 C 4.006096 1.383072 2.148646 2.144827 0.000000 11 H 4.929043 2.131661 3.083263 2.452043 1.089076 12 C 3.545571 2.440866 2.760981 3.418457 1.407208 13 C 2.531935 2.874438 2.704796 3.956711 2.440864 14 H 2.789257 3.956711 3.753902 5.035191 3.418457 15 H 4.277573 3.394115 3.832929 4.269956 2.145057 16 H 2.379905 2.704793 2.136376 3.753899 2.760976 11 12 13 14 15 11 H 0.000000 12 C 2.145057 0.000000 13 C 3.394114 1.383072 0.000000 14 H 4.269957 2.144828 1.087298 0.000000 15 H 2.426921 1.089076 2.131662 2.452046 0.000000 16 H 3.832924 2.148644 1.083989 1.826117 3.083262 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576490 -0.693060 -0.227348 2 1 0 2.075598 -1.235679 0.570443 3 1 0 1.473756 -1.236098 -1.160094 4 6 0 1.576505 0.693011 -0.227357 5 1 0 1.473774 1.236037 -1.160111 6 1 0 2.075631 1.235632 0.570421 7 6 0 -0.447043 -1.437216 0.489781 8 1 0 -0.126527 -1.068198 1.457318 9 1 0 -0.394297 -2.517594 0.379239 10 6 0 -1.322593 -0.703579 -0.290012 11 1 0 -1.870121 -1.213420 -1.081442 12 6 0 -1.322561 0.703629 -0.290008 13 6 0 -0.446978 1.437221 0.489791 14 1 0 -0.394182 2.517598 0.379259 15 1 0 -1.870065 1.213500 -1.081437 16 1 0 -0.126483 1.068179 1.457325 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3400393 3.4584485 2.2556451 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.979133929793 -1.309693322180 -0.429625285161 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.979133929793 -1.309693322180 -0.429625285161 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.979133929793 -1.309693322180 -0.429625285161 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.979133929793 -1.309693322180 -0.429625285161 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 3.922312544880 -2.335094352227 1.077980494382 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 3.922312544880 -2.335094352227 1.077980494382 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 2.784995727289 -2.335886885754 -2.192259874728 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 2.784995727289 -2.335886885754 -2.192259874728 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 2.979161885580 1.309601030250 -0.429642672632 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 10 SP 3 bf 21 - 24 2.979161885580 1.309601030250 -0.429642672632 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 11 SP 1 bf 25 - 28 2.979161885580 1.309601030250 -0.429642672632 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 2.979161885580 1.309601030250 -0.429642672632 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 2.785030179071 2.335771992055 -2.192291268560 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 2.785030179071 2.335771992055 -2.192291268560 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 3.922373518413 2.335006523669 1.077938950919 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 3.922373518413 2.335006523669 1.077938950919 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 17 S 6 bf 39 - 39 -0.844787938548 -2.715945104397 0.925551795524 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 C7 Shell 18 SP 3 bf 40 - 43 -0.844787938548 -2.715945104397 0.925551795524 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 C7 Shell 19 SP 1 bf 44 - 47 -0.844787938548 -2.715945104397 0.925551795524 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 20 D 1 bf 48 - 53 -0.844787938548 -2.715945104397 0.925551795524 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 -0.239101057944 -2.018600907849 2.753931710685 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 22 S 1 bf 55 - 55 -0.239101057944 -2.018600907849 2.753931710685 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 23 S 3 bf 56 - 56 -0.745113167454 -4.757563068289 0.716657750500 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 24 S 1 bf 57 - 57 -0.745113167454 -4.757563068289 0.716657750500 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 25 S 6 bf 58 - 58 -2.499338607598 -1.329570922819 -0.548042513226 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 C10 Shell 26 SP 3 bf 59 - 62 -2.499338607598 -1.329570922819 -0.548042513226 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 C10 Shell 27 SP 1 bf 63 - 66 -2.499338607598 -1.329570922819 -0.548042513226 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 28 D 1 bf 67 - 72 -2.499338607598 -1.329570922819 -0.548042513226 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 29 S 3 bf 73 - 73 -3.534015810319 -2.293031921315 -2.043629802855 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 30 S 1 bf 74 - 74 -3.534015810319 -2.293031921315 -2.043629802855 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 31 S 6 bf 75 - 75 -2.499278545706 1.329667051205 -0.548036237328 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 32 SP 3 bf 76 - 79 -2.499278545706 1.329667051205 -0.548036237328 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 33 SP 1 bf 80 - 83 -2.499278545706 1.329667051205 -0.548036237328 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 34 D 1 bf 84 - 89 -2.499278545706 1.329667051205 -0.548036237328 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 35 S 6 bf 90 - 90 -0.844666908269 2.715954721487 0.925570054206 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 C13 Shell 36 SP 3 bf 91 - 94 -0.844666908269 2.715954721487 0.925570054206 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 C13 Shell 37 SP 1 bf 95 - 98 -0.844666908269 2.715954721487 0.925570054206 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 38 D 1 bf 99 - 104 -0.844666908269 2.715954721487 0.925570054206 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.744896136766 4.757569857148 0.716695498510 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -0.744896136766 4.757569857148 0.716695498510 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 -3.533909968185 2.293183170293 -2.043619583146 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 42 S 1 bf 108 - 108 -3.533909968185 2.293183170293 -2.043619583146 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 -0.239018720497 2.018564870992 2.753945275998 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 44 S 1 bf 110 - 110 -0.239018720497 2.018564870992 2.753945275998 0.1612777588D+00 0.1000000000D+01 There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9832649988 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 1\new attempt\final attempt\mo631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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(RB3LYP) = -234.543885616 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.05D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.86D-02 6.86D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.91D-05. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.43D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.76D-14 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 261 with 51 vectors. Isotropic polarizability for W= 0.000000 69.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18531 -10.18529 -10.18097 -10.18038 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73931 -0.71080 -0.61714 Alpha occ. eigenvalues -- -0.57581 -0.51485 -0.48499 -0.45841 -0.42155 Alpha occ. eigenvalues -- -0.40123 -0.39990 -0.36125 -0.35004 -0.33746 Alpha occ. eigenvalues -- -0.33509 -0.22110 -0.21892 Alpha virt. eigenvalues -- -0.00860 0.01958 0.09611 0.10981 0.12510 Alpha virt. eigenvalues -- 0.14390 0.14674 0.15217 0.17259 0.20353 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25002 0.29347 0.32424 Alpha virt. eigenvalues -- 0.36490 0.43182 0.46604 0.50501 0.52390 Alpha virt. eigenvalues -- 0.55561 0.57712 0.58426 0.61581 0.62705 Alpha virt. eigenvalues -- 0.64308 0.65793 0.67246 0.67542 0.73026 Alpha virt. eigenvalues -- 0.74528 0.82101 0.85457 0.86438 0.86460 Alpha virt. eigenvalues -- 0.86721 0.88481 0.89386 0.93857 0.95406 Alpha virt. eigenvalues -- 0.96127 0.98968 1.00751 1.05971 1.07044 Alpha virt. eigenvalues -- 1.11173 1.16085 1.23220 1.28852 1.38670 Alpha virt. eigenvalues -- 1.39796 1.49552 1.52971 1.60928 1.61228 Alpha virt. eigenvalues -- 1.73961 1.76501 1.82972 1.92169 1.93227 Alpha virt. eigenvalues -- 1.96108 1.97577 1.99286 2.03561 2.05345 Alpha virt. eigenvalues -- 2.09033 2.13053 2.19524 2.19777 2.25200 Alpha virt. eigenvalues -- 2.27781 2.27832 2.43192 2.52853 2.57660 Alpha virt. eigenvalues -- 2.60457 2.60923 2.67120 2.70070 2.87021 Alpha virt. eigenvalues -- 3.05002 4.12015 4.22897 4.27925 4.28743 Alpha virt. eigenvalues -- 4.43253 4.53693 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18531 -10.18529 -10.18097 -10.18038 -10.17570 1 1 C 1S 0.00008 0.00000 0.70176 0.70249 0.00068 2 2S 0.00072 -0.00042 0.03470 0.03553 -0.00005 3 2PX -0.00005 0.00002 -0.00018 -0.00020 0.00016 4 2PY -0.00008 0.00001 -0.00027 0.00025 -0.00004 5 2PZ -0.00001 0.00000 0.00009 0.00010 0.00006 6 3S -0.00383 0.00179 -0.00791 -0.01598 0.00013 7 3PX 0.00169 -0.00063 0.00044 0.00101 -0.00037 8 3PY 0.00006 -0.00054 0.00108 -0.00230 0.00014 9 3PZ -0.00045 0.00022 -0.00016 -0.00044 -0.00030 10 4XX -0.00001 0.00002 -0.00670 -0.00648 -0.00008 11 4YY 0.00023 -0.00012 -0.00656 -0.00589 -0.00007 12 4ZZ 0.00016 -0.00014 -0.00649 -0.00625 -0.00012 13 4XY -0.00001 0.00009 -0.00008 0.00001 0.00001 14 4XZ 0.00008 -0.00006 0.00009 0.00010 0.00001 15 4YZ -0.00001 -0.00002 0.00003 0.00000 0.00004 16 2 H 1S 0.00019 -0.00009 -0.00018 0.00006 0.00003 17 2S 0.00035 -0.00036 0.00190 0.00190 0.00031 18 3 H 1S 0.00028 -0.00014 -0.00016 0.00005 -0.00011 19 2S 0.00023 -0.00018 0.00187 0.00182 -0.00006 20 4 C 1S -0.00008 0.00001 0.70218 -0.70207 0.00068 21 2S -0.00073 -0.00041 0.03472 -0.03551 -0.00005 22 2PX 0.00005 0.00002 -0.00018 0.00020 0.00016 23 2PY -0.00008 -0.00001 0.00027 0.00025 0.00004 24 2PZ 0.00001 0.00000 0.00009 -0.00010 0.00006 25 3S 0.00388 0.00170 -0.00792 0.01598 0.00013 26 3PX -0.00171 -0.00059 0.00044 -0.00101 -0.00037 27 3PY 0.00008 0.00054 -0.00108 -0.00230 -0.00014 28 3PZ 0.00045 0.00021 -0.00016 0.00044 -0.00030 29 4XX 0.00001 0.00002 -0.00670 0.00647 -0.00008 30 4YY -0.00024 -0.00012 -0.00656 0.00588 -0.00007 31 4ZZ -0.00017 -0.00014 -0.00650 0.00625 -0.00012 32 4XY -0.00001 -0.00009 0.00008 0.00001 -0.00001 33 4XZ -0.00008 -0.00006 0.00009 -0.00010 0.00001 34 4YZ -0.00001 0.00002 -0.00003 0.00000 -0.00004 35 5 H 1S -0.00028 -0.00013 -0.00016 -0.00005 -0.00011 36 2S -0.00024 -0.00018 0.00187 -0.00182 -0.00006 37 6 H 1S -0.00019 -0.00008 -0.00018 -0.00006 0.00003 38 2S -0.00036 -0.00035 0.00190 -0.00190 0.00031 39 7 C 1S -0.69370 0.70980 -0.00015 -0.00018 -0.02228 40 2S -0.03512 0.03538 -0.00042 -0.00065 -0.00140 41 2PX -0.00024 0.00010 -0.00003 0.00000 0.00021 42 2PY -0.00024 0.00000 -0.00007 -0.00006 -0.00012 43 2PZ 0.00001 -0.00006 0.00002 -0.00002 0.00014 44 3S 0.01435 -0.01087 0.00173 0.00309 0.00303 45 3PX 0.00018 -0.00004 0.00078 0.00083 -0.00093 46 3PY 0.00249 -0.00040 0.00063 0.00113 0.00076 47 3PZ -0.00057 0.00053 -0.00021 -0.00040 -0.00067 48 4XX 0.00630 -0.00669 0.00001 0.00001 0.00005 49 4YY 0.00612 -0.00648 -0.00014 -0.00018 0.00015 50 4ZZ 0.00620 -0.00654 -0.00012 -0.00016 0.00010 51 4XY 0.00013 -0.00013 0.00008 0.00012 0.00003 52 4XZ -0.00011 0.00018 -0.00004 -0.00005 -0.00008 53 4YZ -0.00004 0.00000 -0.00005 -0.00007 0.00004 54 8 H 1S -0.00018 -0.00010 -0.00016 -0.00023 -0.00006 55 2S -0.00261 0.00166 -0.00021 -0.00029 -0.00003 56 9 H 1S 0.00017 -0.00016 -0.00003 -0.00003 -0.00004 57 2S -0.00124 0.00188 0.00002 -0.00004 0.00005 58 10 C 1S -0.02079 0.02226 -0.00074 -0.00027 0.70160 59 2S -0.00075 0.00072 -0.00011 -0.00006 0.03471 60 2PX 0.00009 -0.00015 -0.00010 -0.00006 0.00018 61 2PY -0.00017 0.00011 0.00000 0.00001 -0.00020 62 2PZ 0.00015 -0.00020 0.00003 -0.00001 -0.00003 63 3S -0.00520 0.00298 0.00008 -0.00085 -0.00757 64 3PX -0.00219 0.00100 -0.00010 -0.00054 -0.00072 65 3PY 0.00065 -0.00068 -0.00009 -0.00013 0.00085 66 3PZ -0.00201 0.00087 -0.00019 -0.00043 -0.00032 67 4XX 0.00031 -0.00035 -0.00007 -0.00004 -0.00675 68 4YY 0.00042 -0.00033 -0.00005 -0.00006 -0.00677 69 4ZZ 0.00033 -0.00037 -0.00009 -0.00004 -0.00670 70 4XY -0.00006 0.00009 -0.00001 0.00001 -0.00004 71 4XZ 0.00008 -0.00004 -0.00002 0.00000 0.00011 72 4YZ -0.00009 0.00008 -0.00005 -0.00005 -0.00001 73 11 H 1S 0.00002 -0.00009 0.00002 -0.00001 -0.00028 74 2S -0.00038 0.00024 -0.00022 -0.00024 0.00143 75 12 C 1S 0.02130 0.02177 -0.00074 0.00027 0.70148 76 2S 0.00077 0.00070 -0.00011 0.00006 0.03470 77 2PX -0.00009 -0.00015 -0.00010 0.00006 0.00018 78 2PY -0.00017 -0.00010 0.00000 0.00001 0.00020 79 2PZ -0.00016 -0.00019 0.00003 0.00001 -0.00003 80 3S 0.00526 0.00286 0.00008 0.00085 -0.00757 81 3PX 0.00221 0.00094 -0.00010 0.00054 -0.00072 82 3PY 0.00067 0.00067 0.00010 -0.00013 -0.00085 83 3PZ 0.00203 0.00083 -0.00019 0.00043 -0.00032 84 4XX -0.00031 -0.00034 -0.00007 0.00004 -0.00675 85 4YY -0.00042 -0.00032 -0.00005 0.00006 -0.00677 86 4ZZ -0.00034 -0.00036 -0.00009 0.00004 -0.00670 87 4XY -0.00007 -0.00009 0.00001 0.00001 0.00004 88 4XZ -0.00008 -0.00004 -0.00002 0.00000 0.00011 89 4YZ -0.00009 -0.00008 0.00005 -0.00005 0.00001 90 13 C 1S 0.70997 0.69354 -0.00015 0.00018 -0.02227 91 2S 0.03594 0.03455 -0.00042 0.00065 -0.00140 92 2PX 0.00024 0.00010 -0.00003 0.00000 0.00021 93 2PY -0.00024 0.00000 0.00007 -0.00006 0.00012 94 2PZ -0.00001 -0.00006 0.00002 0.00002 0.00014 95 3S -0.01460 -0.01053 0.00173 -0.00309 0.00303 96 3PX -0.00018 -0.00004 0.00078 -0.00083 -0.00093 97 3PY 0.00250 0.00035 -0.00063 0.00113 -0.00076 98 3PZ 0.00059 0.00052 -0.00021 0.00040 -0.00067 99 4XX -0.00646 -0.00654 0.00001 -0.00001 0.00005 100 4YY -0.00627 -0.00634 -0.00014 0.00018 0.00015 101 4ZZ -0.00635 -0.00639 -0.00012 0.00016 0.00010 102 4XY 0.00013 0.00012 -0.00008 0.00012 -0.00003 103 4XZ 0.00011 0.00018 -0.00004 0.00005 -0.00008 104 4YZ -0.00004 0.00000 0.00005 -0.00007 -0.00004 105 14 H 1S -0.00017 -0.00015 -0.00003 0.00003 -0.00004 106 2S 0.00128 0.00185 0.00002 0.00004 0.00005 107 15 H 1S -0.00002 -0.00009 0.00002 0.00001 -0.00028 108 2S 0.00039 0.00023 -0.00022 0.00024 0.00143 109 16 H 1S 0.00018 -0.00010 -0.00016 0.00023 -0.00006 110 2S 0.00265 0.00159 -0.00021 0.00029 -0.00003 6 7 8 9 10 O O O O O Eigenvalues -- -10.17520 -0.80026 -0.73931 -0.71080 -0.61714 1 1 C 1S -0.00022 -0.04154 -0.14971 -0.01798 0.02228 2 2S 0.00007 0.07962 0.28900 0.03351 -0.04540 3 2PX -0.00013 -0.00919 0.01679 -0.00853 -0.02038 4 2PY -0.00001 0.01983 0.08736 -0.02138 -0.03000 5 2PZ -0.00009 0.00176 -0.00261 0.00265 0.01737 6 3S -0.00057 0.05797 0.23104 0.03580 -0.03702 7 3PX 0.00065 -0.00181 0.00289 -0.00523 -0.00806 8 3PY -0.00047 0.00104 0.00504 -0.00322 -0.00618 9 3PZ 0.00097 0.00130 0.00140 0.00220 0.00752 10 4XX 0.00007 -0.00216 -0.01340 -0.00005 0.00307 11 4YY 0.00003 0.00160 0.00687 -0.00194 -0.00158 12 4ZZ 0.00005 -0.00052 -0.00155 0.00057 0.00041 13 4XY 0.00005 -0.00059 -0.00153 0.00055 0.00043 14 4XZ -0.00002 0.00097 0.00500 0.00037 -0.00199 15 4YZ -0.00002 0.00014 0.00048 -0.00016 -0.00042 16 2 H 1S -0.00009 0.02142 0.08386 0.01647 -0.00703 17 2S -0.00061 0.00360 0.01791 0.00589 -0.00066 18 3 H 1S 0.00021 0.02254 0.08127 0.01684 -0.01561 19 2S 0.00017 0.00474 0.01722 0.00622 -0.00493 20 4 C 1S 0.00022 -0.04154 -0.14971 0.01797 0.02228 21 2S -0.00007 0.07962 0.28900 -0.03350 -0.04540 22 2PX 0.00013 -0.00919 0.01678 0.00854 -0.02038 23 2PY -0.00001 -0.01983 -0.08736 -0.02138 0.03001 24 2PZ 0.00009 0.00176 -0.00261 -0.00265 0.01737 25 3S 0.00057 0.05797 0.23104 -0.03580 -0.03701 26 3PX -0.00065 -0.00181 0.00289 0.00523 -0.00806 27 3PY -0.00047 -0.00104 -0.00504 -0.00322 0.00618 28 3PZ -0.00097 0.00130 0.00140 -0.00220 0.00752 29 4XX -0.00007 -0.00216 -0.01340 0.00005 0.00307 30 4YY -0.00003 0.00160 0.00687 0.00194 -0.00158 31 4ZZ -0.00005 -0.00052 -0.00155 -0.00057 0.00041 32 4XY 0.00005 0.00059 0.00153 0.00055 -0.00043 33 4XZ 0.00002 0.00097 0.00500 -0.00037 -0.00199 34 4YZ -0.00002 -0.00014 -0.00048 -0.00016 0.00042 35 5 H 1S -0.00021 0.02254 0.08127 -0.01684 -0.01561 36 2S -0.00017 0.00474 0.01722 -0.00622 -0.00492 37 6 H 1S 0.00009 0.02142 0.08386 -0.01647 -0.00703 38 2S 0.00061 0.00360 0.01791 -0.00589 -0.00065 39 7 C 1S 0.02130 -0.08947 0.01304 -0.12989 -0.10559 40 2S 0.00122 0.16889 -0.02582 0.25187 0.20956 41 2PX -0.00014 -0.03875 0.03402 -0.04388 0.02456 42 2PY 0.00008 0.04434 -0.01086 0.00920 -0.04439 43 2PZ -0.00009 -0.02994 0.01187 -0.02711 0.05891 44 3S -0.00448 0.13540 -0.01874 0.22827 0.19632 45 3PX 0.00096 -0.00220 0.00886 -0.00242 0.01350 46 3PY -0.00145 0.01392 -0.00222 0.00111 -0.01589 47 3PZ 0.00061 -0.00217 0.00057 0.00185 0.01917 48 4XX 0.00002 -0.00415 0.00124 -0.00657 -0.00921 49 4YY -0.00004 0.00148 -0.00058 0.00060 0.00260 50 4ZZ -0.00008 -0.00133 -0.00006 -0.00113 -0.00082 51 4XY -0.00005 -0.00440 0.00300 -0.00357 0.00212 52 4XZ 0.00017 0.00660 -0.00251 0.00810 0.00290 53 4YZ -0.00007 -0.00184 0.00102 0.00086 0.00706 54 8 H 1S 0.00014 0.04773 0.00014 0.07383 0.10582 55 2S 0.00023 0.00747 0.00283 0.00934 0.04699 56 9 H 1S 0.00002 0.04010 -0.00422 0.08489 0.09898 57 2S -0.00002 0.00874 -0.00104 0.02198 0.03971 58 10 C 1S -0.70179 -0.12635 0.04943 -0.08113 0.07625 59 2S -0.03539 0.24451 -0.09687 0.16248 -0.15310 60 2PX -0.00022 0.03907 0.00093 0.04915 0.07905 61 2PY -0.00028 0.03924 -0.02176 -0.10312 -0.12679 62 2PZ -0.00005 0.02591 -0.00237 0.03779 0.09444 63 3S 0.01589 0.15799 -0.06829 0.10102 -0.13319 64 3PX 0.00203 -0.00113 0.00250 -0.00570 0.02308 65 3PY 0.00263 0.00252 -0.00330 -0.03162 -0.02602 66 3PZ 0.00151 -0.00467 0.00173 -0.01159 0.02996 67 4XX 0.00648 -0.00667 0.00413 -0.00067 0.00742 68 4YY 0.00607 0.00486 -0.00226 -0.00731 -0.00452 69 4ZZ 0.00641 -0.00540 0.00213 0.00042 0.00469 70 4XY 0.00015 -0.00065 0.00004 -0.00480 -0.00405 71 4XZ -0.00015 0.00805 -0.00276 0.00813 -0.00050 72 4YZ 0.00007 0.00033 -0.00056 -0.00288 -0.00453 73 11 H 1S 0.00023 0.05704 -0.02806 0.05245 -0.07943 74 2S -0.00093 0.00579 -0.00606 0.00666 -0.03038 75 12 C 1S 0.70192 -0.12635 0.04943 0.08113 0.07625 76 2S 0.03540 0.24452 -0.09687 -0.16248 -0.15310 77 2PX 0.00022 0.03907 0.00093 -0.04916 0.07906 78 2PY -0.00028 -0.03924 0.02176 -0.10312 0.12678 79 2PZ 0.00005 0.02591 -0.00237 -0.03780 0.09444 80 3S -0.01589 0.15799 -0.06829 -0.10101 -0.13319 81 3PX -0.00203 -0.00113 0.00250 0.00570 0.02308 82 3PY 0.00263 -0.00252 0.00330 -0.03162 0.02602 83 3PZ -0.00151 -0.00467 0.00173 0.01159 0.02996 84 4XX -0.00649 -0.00667 0.00413 0.00067 0.00742 85 4YY -0.00608 0.00486 -0.00226 0.00731 -0.00452 86 4ZZ -0.00641 -0.00540 0.00213 -0.00042 0.00469 87 4XY 0.00015 0.00065 -0.00004 -0.00480 0.00405 88 4XZ 0.00015 0.00805 -0.00276 -0.00813 -0.00050 89 4YZ 0.00007 -0.00033 0.00056 -0.00288 0.00453 90 13 C 1S -0.02130 -0.08947 0.01304 0.12989 -0.10559 91 2S -0.00122 0.16889 -0.02581 -0.25187 0.20956 92 2PX 0.00014 -0.03875 0.03402 0.04388 0.02457 93 2PY 0.00008 -0.04434 0.01086 0.00920 0.04438 94 2PZ 0.00009 -0.02994 0.01187 0.02711 0.05891 95 3S 0.00448 0.13540 -0.01873 -0.22827 0.19632 96 3PX -0.00096 -0.00221 0.00886 0.00242 0.01350 97 3PY -0.00145 -0.01392 0.00222 0.00111 0.01589 98 3PZ -0.00061 -0.00217 0.00057 -0.00185 0.01917 99 4XX -0.00002 -0.00415 0.00124 0.00657 -0.00921 100 4YY 0.00004 0.00148 -0.00058 -0.00060 0.00260 101 4ZZ 0.00008 -0.00133 -0.00006 0.00113 -0.00082 102 4XY -0.00005 0.00440 -0.00300 -0.00357 -0.00212 103 4XZ -0.00017 0.00660 -0.00251 -0.00810 0.00290 104 4YZ -0.00007 0.00184 -0.00102 0.00086 -0.00706 105 14 H 1S -0.00002 0.04010 -0.00422 -0.08489 0.09898 106 2S 0.00002 0.00874 -0.00104 -0.02198 0.03971 107 15 H 1S -0.00023 0.05704 -0.02806 -0.05245 -0.07943 108 2S 0.00093 0.00579 -0.00606 -0.00666 -0.03038 109 16 H 1S -0.00014 0.04773 0.00014 -0.07383 0.10582 110 2S -0.00023 0.00747 0.00283 -0.00933 0.04699 11 12 13 14 15 O O O O O Eigenvalues -- -0.57581 -0.51485 -0.48499 -0.45841 -0.42155 1 1 C 1S -0.11868 -0.03252 -0.00263 0.00205 0.00593 2 2S 0.23595 0.06725 0.00544 -0.00455 -0.01251 3 2PX 0.02584 0.01628 0.00832 0.09888 -0.05550 4 2PY -0.15356 -0.04302 -0.03541 -0.02006 -0.07257 5 2PZ -0.00462 -0.01933 -0.05164 0.27264 -0.13117 6 3S 0.23997 0.06622 0.00701 -0.00689 -0.01245 7 3PX 0.00673 0.00946 0.00376 0.03646 -0.02322 8 3PY -0.05676 -0.01798 -0.01454 -0.00476 -0.02604 9 3PZ 0.00362 -0.01020 -0.01875 0.10400 -0.04931 10 4XX -0.00693 -0.00240 -0.00137 0.00300 -0.00104 11 4YY -0.01044 -0.00287 0.00032 -0.00038 -0.00119 12 4ZZ 0.00949 0.00293 0.00164 -0.00175 0.00571 13 4XY -0.00431 -0.00222 0.00155 -0.00135 0.00040 14 4XZ 0.00709 0.00344 0.00108 0.00474 -0.00378 15 4YZ 0.00095 0.00219 0.00038 -0.00484 0.00186 16 2 H 1S 0.13855 0.03404 -0.00583 0.14278 -0.05133 17 2S 0.06098 0.01401 -0.00452 0.10931 -0.03323 18 3 H 1S 0.13352 0.04882 0.03752 -0.13093 0.08452 19 2S 0.05900 0.02611 0.02889 -0.09259 0.06836 20 4 C 1S 0.11868 0.03252 -0.00263 0.00205 0.00593 21 2S -0.23595 -0.06725 0.00544 -0.00455 -0.01251 22 2PX -0.02585 -0.01628 0.00832 0.09888 -0.05550 23 2PY -0.15356 -0.04302 0.03540 0.02006 0.07257 24 2PZ 0.00463 0.01934 -0.05164 0.27264 -0.13117 25 3S -0.23997 -0.06623 0.00701 -0.00689 -0.01245 26 3PX -0.00673 -0.00946 0.00376 0.03646 -0.02322 27 3PY -0.05677 -0.01798 0.01454 0.00476 0.02604 28 3PZ -0.00362 0.01021 -0.01875 0.10400 -0.04931 29 4XX 0.00693 0.00240 -0.00137 0.00300 -0.00104 30 4YY 0.01044 0.00287 0.00032 -0.00038 -0.00119 31 4ZZ -0.00949 -0.00293 0.00164 -0.00175 0.00571 32 4XY -0.00431 -0.00222 -0.00155 0.00135 -0.00040 33 4XZ -0.00709 -0.00344 0.00108 0.00474 -0.00378 34 4YZ 0.00095 0.00219 -0.00038 0.00484 -0.00186 35 5 H 1S -0.13352 -0.04883 0.03752 -0.13093 0.08451 36 2S -0.05900 -0.02611 0.02889 -0.09259 0.06836 37 6 H 1S -0.13855 -0.03404 -0.00583 0.14278 -0.05133 38 2S -0.06098 -0.01401 -0.00452 0.10931 -0.03323 39 7 C 1S 0.00529 0.05975 -0.01337 0.00491 0.00518 40 2S -0.01223 -0.12241 0.02947 -0.00961 -0.01451 41 2PX 0.06296 -0.09648 -0.01265 0.05166 0.15355 42 2PY -0.01309 0.07173 -0.20648 -0.04672 -0.05055 43 2PZ 0.02846 -0.15167 -0.08293 0.08668 0.21486 44 3S -0.01255 -0.12360 0.02827 -0.01120 0.00633 45 3PX 0.02671 -0.03745 -0.00599 0.01826 0.05298 46 3PY -0.00516 0.03703 -0.09163 -0.01829 -0.01123 47 3PZ 0.00645 -0.05732 -0.03219 0.03018 0.07681 48 4XX 0.00085 0.00963 -0.00033 0.00101 -0.00335 49 4YY -0.00024 -0.00600 0.00403 0.00053 0.00194 50 4ZZ 0.00023 -0.00169 -0.00324 0.00209 0.00859 51 4XY 0.00223 -0.00356 0.00257 0.00249 0.00411 52 4XZ -0.00309 0.00121 0.00009 0.00172 -0.00150 53 4YZ 0.00161 -0.00800 0.00094 0.00401 0.00727 54 8 H 1S 0.01586 -0.12196 -0.07085 0.04932 0.13396 55 2S 0.01134 -0.06396 -0.05108 0.04727 0.11167 56 9 H 1S 0.00297 -0.08738 0.12672 0.01814 0.01886 57 2S 0.00398 -0.04336 0.07856 0.01311 0.01844 58 10 C 1S 0.03651 -0.08518 0.00467 -0.00180 0.00827 59 2S -0.07562 0.17714 -0.01278 0.00475 -0.01820 60 2PX 0.00182 -0.03253 -0.09331 -0.10039 -0.14736 61 2PY 0.04840 -0.10838 -0.18264 0.03238 0.17876 62 2PZ -0.00048 -0.06581 -0.14531 -0.07504 -0.12113 63 3S -0.05622 0.15103 0.00492 0.00794 -0.01633 64 3PX 0.01029 -0.02878 -0.02488 -0.03777 -0.05305 65 3PY 0.01413 -0.04030 -0.05318 0.00868 0.06102 66 3PZ 0.01041 -0.04125 -0.04459 -0.02111 -0.04361 67 4XX 0.00177 -0.00267 0.00123 -0.00188 -0.00209 68 4YY 0.00319 -0.00934 0.00080 0.00130 0.00162 69 4ZZ -0.00039 0.00012 0.00384 0.00303 0.00332 70 4XY -0.00055 0.00444 -0.00251 0.00038 0.00189 71 4XZ -0.00286 0.00533 0.00214 0.00170 -0.00053 72 4YZ -0.00080 0.00847 -0.00069 0.00102 0.00114 73 11 H 1S -0.04063 0.13635 0.12209 0.05325 0.03943 74 2S -0.01473 0.06992 0.09233 0.04044 0.03578 75 12 C 1S -0.03651 0.08518 0.00467 -0.00180 0.00827 76 2S 0.07562 -0.17714 -0.01279 0.00475 -0.01820 77 2PX -0.00181 0.03252 -0.09330 -0.10040 -0.14737 78 2PY 0.04841 -0.10839 0.18264 -0.03237 -0.17876 79 2PZ 0.00049 0.06581 -0.14531 -0.07505 -0.12113 80 3S 0.05622 -0.15103 0.00491 0.00794 -0.01633 81 3PX -0.01029 0.02878 -0.02488 -0.03777 -0.05306 82 3PY 0.01413 -0.04031 0.05318 -0.00867 -0.06102 83 3PZ -0.01041 0.04125 -0.04459 -0.02111 -0.04361 84 4XX -0.00177 0.00267 0.00123 -0.00188 -0.00209 85 4YY -0.00319 0.00934 0.00080 0.00130 0.00162 86 4ZZ 0.00039 -0.00012 0.00384 0.00303 0.00332 87 4XY -0.00055 0.00444 0.00251 -0.00038 -0.00189 88 4XZ 0.00286 -0.00533 0.00214 0.00170 -0.00053 89 4YZ -0.00080 0.00847 0.00069 -0.00102 -0.00114 90 13 C 1S -0.00530 -0.05975 -0.01337 0.00491 0.00518 91 2S 0.01223 0.12241 0.02947 -0.00962 -0.01451 92 2PX -0.06296 0.09649 -0.01264 0.05166 0.15355 93 2PY -0.01309 0.07172 0.20649 0.04671 0.05054 94 2PZ -0.02846 0.15168 -0.08293 0.08668 0.21486 95 3S 0.01255 0.12360 0.02827 -0.01120 0.00633 96 3PX -0.02671 0.03746 -0.00598 0.01826 0.05298 97 3PY -0.00516 0.03703 0.09163 0.01829 0.01122 98 3PZ -0.00645 0.05732 -0.03219 0.03018 0.07681 99 4XX -0.00085 -0.00963 -0.00033 0.00101 -0.00335 100 4YY 0.00024 0.00600 0.00403 0.00053 0.00194 101 4ZZ -0.00023 0.00169 -0.00324 0.00208 0.00859 102 4XY 0.00223 -0.00356 -0.00257 -0.00249 -0.00411 103 4XZ 0.00309 -0.00121 0.00009 0.00172 -0.00150 104 4YZ 0.00161 -0.00800 -0.00094 -0.00401 -0.00727 105 14 H 1S -0.00297 0.08738 0.12672 0.01814 0.01886 106 2S -0.00398 0.04336 0.07856 0.01311 0.01844 107 15 H 1S 0.04063 -0.13635 0.12209 0.05326 0.03943 108 2S 0.01473 -0.06992 0.09233 0.04044 0.03578 109 16 H 1S -0.01586 0.12197 -0.07085 0.04932 0.13396 110 2S -0.01134 0.06396 -0.05108 0.04727 0.11167 16 17 18 19 20 O O O O O Eigenvalues -- -0.40123 -0.39990 -0.36125 -0.35004 -0.33746 1 1 C 1S -0.01489 -0.00386 0.00158 0.00111 -0.00069 2 2S 0.03558 0.00357 -0.00431 -0.00369 0.00173 3 2PX -0.07507 0.00228 0.06475 0.02796 0.08421 4 2PY 0.38916 0.00048 0.00227 -0.05778 -0.00137 5 2PZ 0.00728 0.02805 0.18535 -0.03978 0.22633 6 3S 0.01968 0.04181 0.00076 -0.00232 0.00078 7 3PX -0.03190 -0.00110 0.02438 0.01858 0.03238 8 3PY 0.13948 0.01958 0.00798 -0.01818 -0.00063 9 3PZ 0.00640 0.01176 0.07938 -0.01393 0.08150 10 4XX -0.00417 0.00053 0.00183 -0.00084 0.00311 11 4YY 0.00718 -0.00156 0.00020 -0.00194 0.00002 12 4ZZ -0.01515 -0.00018 -0.00175 0.00404 -0.00351 13 4XY 0.00140 -0.00135 -0.00575 -0.00034 -0.00746 14 4XZ -0.00637 -0.00035 0.00272 -0.00054 0.00591 15 4YZ 0.00005 -0.00225 -0.01690 0.00053 -0.01998 16 2 H 1S -0.12761 0.01725 0.12062 0.00801 0.15337 17 2S -0.11346 0.01364 0.11950 0.00538 0.15577 18 3 H 1S -0.10857 -0.01614 -0.12196 0.03680 -0.14842 19 2S -0.09464 -0.01917 -0.11215 0.03326 -0.15090 20 4 C 1S -0.01489 0.00385 -0.00158 0.00111 0.00069 21 2S 0.03558 -0.00355 0.00431 -0.00369 -0.00174 22 2PX -0.07508 -0.00232 -0.06476 0.02796 -0.08424 23 2PY -0.38916 0.00026 0.00227 0.05778 -0.00136 24 2PZ 0.00730 -0.02805 -0.18534 -0.03978 -0.22631 25 3S 0.01971 -0.04180 -0.00076 -0.00232 -0.00078 26 3PX -0.03191 0.00108 -0.02438 0.01858 -0.03240 27 3PY -0.13949 0.01950 0.00799 0.01818 -0.00063 28 3PZ 0.00641 -0.01175 -0.07938 -0.01394 -0.08149 29 4XX -0.00417 -0.00053 -0.00183 -0.00084 -0.00311 30 4YY 0.00718 0.00157 -0.00020 -0.00194 -0.00002 31 4ZZ -0.01515 0.00018 0.00175 0.00404 0.00351 32 4XY -0.00140 -0.00135 -0.00575 0.00034 -0.00746 33 4XZ -0.00637 0.00035 -0.00272 -0.00054 -0.00591 34 4YZ -0.00005 -0.00225 -0.01690 -0.00053 -0.01998 35 5 H 1S -0.10858 0.01608 0.12196 0.03681 0.14842 36 2S -0.09465 0.01912 0.11215 0.03327 0.15090 37 6 H 1S -0.12760 -0.01732 -0.12062 0.00801 -0.15337 38 2S -0.11345 -0.01371 -0.11950 0.00538 -0.15577 39 7 C 1S -0.00419 -0.01314 0.02005 -0.00029 -0.00938 40 2S 0.00830 0.02846 -0.03989 0.00201 0.02191 41 2PX 0.00817 -0.04153 0.08812 -0.07772 -0.09331 42 2PY -0.01890 0.31227 -0.02744 0.18706 -0.01581 43 2PZ 0.05166 0.08269 0.16745 0.08280 -0.16825 44 3S 0.01916 0.06658 -0.10436 -0.00091 0.04198 45 3PX -0.01011 -0.01946 0.05092 -0.05205 -0.03627 46 3PY 0.00172 0.11248 -0.02894 0.07007 0.00650 47 3PZ 0.01764 0.03442 0.08662 0.02247 -0.06733 48 4XX -0.00212 0.00337 0.00215 0.00652 0.00105 49 4YY -0.00002 -0.01661 -0.00282 -0.01978 0.00482 50 4ZZ 0.00212 0.00915 0.00818 0.00967 -0.01080 51 4XY 0.00341 -0.00237 0.00476 0.00253 -0.00387 52 4XZ 0.00185 0.00488 0.00353 0.00679 -0.00108 53 4YZ 0.00203 -0.00048 0.00558 0.00532 -0.00502 54 8 H 1S 0.03508 0.11194 0.09551 0.09731 -0.11109 55 2S 0.03166 0.07729 0.09488 0.11684 -0.10686 56 9 H 1S 0.01012 -0.19312 -0.01471 -0.14869 0.03368 57 2S 0.00412 -0.17824 -0.01128 -0.14764 0.03383 58 10 C 1S 0.00704 -0.02287 -0.01054 0.01124 0.00263 59 2S -0.01565 0.05131 0.01610 -0.02738 0.00220 60 2PX -0.05127 0.08308 -0.15422 -0.07012 0.11496 61 2PY -0.03970 -0.00256 -0.00398 -0.30340 -0.01235 62 2PZ -0.04519 0.11538 -0.14620 -0.00693 0.11590 63 3S -0.02506 0.06540 0.07634 -0.04977 -0.05406 64 3PX -0.02119 0.00119 -0.02703 -0.03897 0.01971 65 3PY -0.00953 0.02818 -0.01681 -0.09879 -0.02266 66 3PZ -0.01990 0.01523 -0.01501 0.00621 0.02296 67 4XX 0.00062 0.00143 -0.00150 0.00369 0.00037 68 4YY -0.00115 -0.01087 -0.00154 -0.01055 0.00263 69 4ZZ 0.00306 0.00230 0.00668 0.01300 -0.00568 70 4XY 0.00071 -0.00294 0.01243 0.00190 -0.00986 71 4XZ 0.00158 0.00359 0.00509 0.00939 -0.00363 72 4YZ 0.00037 -0.00640 0.01199 0.00390 -0.00965 73 11 H 1S 0.04166 -0.05392 0.14784 0.12184 -0.10874 74 2S 0.03770 -0.06321 0.15077 0.13199 -0.12432 75 12 C 1S 0.00703 0.02288 0.01054 0.01124 -0.00263 76 2S -0.01562 -0.05132 -0.01610 -0.02738 -0.00220 77 2PX -0.05122 -0.08311 0.15422 -0.07011 -0.11493 78 2PY 0.03970 -0.00254 -0.00398 0.30340 -0.01234 79 2PZ -0.04512 -0.11540 0.14620 -0.00693 -0.11593 80 3S -0.02502 -0.06541 -0.07634 -0.04977 0.05405 81 3PX -0.02119 -0.00120 0.02703 -0.03897 -0.01969 82 3PY 0.00952 0.02819 -0.01681 0.09880 -0.02266 83 3PZ -0.01989 -0.01524 0.01501 0.00621 -0.02298 84 4XX 0.00063 -0.00143 0.00150 0.00369 -0.00037 85 4YY -0.00116 0.01087 0.00154 -0.01055 -0.00263 86 4ZZ 0.00306 -0.00230 -0.00668 0.01300 0.00568 87 4XY -0.00071 -0.00294 0.01243 -0.00191 -0.00986 88 4XZ 0.00158 -0.00359 -0.00509 0.00939 0.00363 89 4YZ -0.00037 -0.00640 0.01199 -0.00390 -0.00965 90 13 C 1S -0.00419 0.01314 -0.02005 -0.00029 0.00938 91 2S 0.00831 -0.02846 0.03989 0.00201 -0.02191 92 2PX 0.00814 0.04155 -0.08812 -0.07772 0.09334 93 2PY 0.01872 0.31228 -0.02744 -0.18706 -0.01583 94 2PZ 0.05171 -0.08266 -0.16745 0.08280 0.16823 95 3S 0.01920 -0.06657 0.10436 -0.00092 -0.04198 96 3PX -0.01012 0.01946 -0.05093 -0.05205 0.03629 97 3PY -0.00178 0.11248 -0.02894 -0.07006 0.00650 98 3PZ 0.01766 -0.03441 -0.08662 0.02247 0.06732 99 4XX -0.00211 -0.00337 -0.00215 0.00652 -0.00105 100 4YY -0.00003 0.01661 0.00282 -0.01978 -0.00482 101 4ZZ 0.00213 -0.00914 -0.00818 0.00967 0.01080 102 4XY -0.00341 -0.00237 0.00476 -0.00253 -0.00387 103 4XZ 0.00185 -0.00488 -0.00353 0.00679 0.00108 104 4YZ -0.00203 -0.00048 0.00558 -0.00532 -0.00502 105 14 H 1S 0.01001 0.19312 0.01471 -0.14869 -0.03368 106 2S 0.00402 0.17825 0.01127 -0.14764 -0.03384 107 15 H 1S 0.04163 0.05394 -0.14784 0.12185 0.10874 108 2S 0.03766 0.06323 -0.15077 0.13199 0.12433 109 16 H 1S 0.03515 -0.11192 -0.09551 0.09731 0.11109 110 2S 0.03170 -0.07728 -0.09487 0.11684 0.10686 21 22 23 24 25 O O O V V Eigenvalues -- -0.33509 -0.22110 -0.21892 -0.00860 0.01958 1 1 C 1S -0.00689 0.00772 0.01747 0.01384 -0.03672 2 2S 0.01954 -0.01875 -0.03522 -0.03337 0.06146 3 2PX 0.17673 -0.12598 0.29627 0.15549 -0.30750 4 2PY 0.05435 0.01641 0.07063 0.04009 -0.04740 5 2PZ -0.07979 0.05868 -0.09292 -0.05910 0.09882 6 3S 0.00637 -0.02006 -0.09750 -0.02104 0.30159 7 3PX 0.11415 -0.11009 0.21747 0.19922 -0.40639 8 3PY 0.01874 0.00465 0.06474 0.01380 -0.09833 9 3PZ -0.04976 0.05968 -0.07778 -0.05290 0.14178 10 4XX -0.00540 0.00740 0.00473 0.01128 -0.00616 11 4YY 0.00196 0.00061 -0.00085 0.00011 -0.00282 12 4ZZ 0.00095 -0.00361 -0.00142 -0.00528 -0.00157 13 4XY 0.00514 0.00991 0.01159 0.01421 0.01610 14 4XZ 0.00132 -0.00344 -0.00046 -0.00940 -0.00039 15 4YZ -0.00126 -0.00468 -0.00435 -0.00421 -0.00507 16 2 H 1S 0.00317 -0.03030 0.00160 -0.04178 -0.03510 17 2S -0.00159 -0.03191 0.02163 -0.09446 -0.16070 18 3 H 1S 0.02060 -0.04808 -0.01098 -0.02842 -0.02219 19 2S 0.00495 -0.03252 0.01002 -0.06685 -0.15662 20 4 C 1S -0.00689 -0.00771 0.01748 0.01384 0.03672 21 2S 0.01954 0.01872 -0.03523 -0.03336 -0.06146 22 2PX 0.17671 0.12619 0.29617 0.15547 0.30751 23 2PY -0.05436 0.01636 -0.07065 -0.04009 -0.04741 24 2PZ -0.07983 -0.05875 -0.09288 -0.05909 -0.09883 25 3S 0.00637 0.02000 -0.09751 -0.02103 -0.30159 26 3PX 0.11414 0.11025 0.21738 0.19920 0.40640 27 3PY -0.01875 0.00460 -0.06475 -0.01380 -0.09835 28 3PZ -0.04978 -0.05974 -0.07774 -0.05289 -0.14179 29 4XX -0.00540 -0.00740 0.00474 0.01128 0.00616 30 4YY 0.00196 -0.00061 -0.00085 0.00011 0.00282 31 4ZZ 0.00095 0.00360 -0.00143 -0.00528 0.00157 32 4XY -0.00514 0.00990 -0.01160 -0.01421 0.01610 33 4XZ 0.00132 0.00344 -0.00046 -0.00940 0.00039 34 4YZ 0.00126 -0.00468 0.00436 0.00421 -0.00507 35 5 H 1S 0.02063 0.04807 -0.01101 -0.02842 0.02219 36 2S 0.00498 0.03253 0.01000 -0.06686 0.15661 37 6 H 1S 0.00314 0.03031 0.00158 -0.04178 0.03510 38 2S -0.00162 0.03193 0.02160 -0.09447 0.16070 39 7 C 1S 0.00102 -0.01442 -0.01475 -0.03591 0.01007 40 2S -0.00071 0.03063 0.03516 0.06236 -0.03094 41 2PX -0.15940 0.27839 0.01936 0.30699 0.00155 42 2PY -0.08763 0.08334 0.02164 0.08333 -0.01530 43 2PZ 0.09270 -0.16115 0.02473 -0.16286 0.00915 44 3S -0.00791 0.03810 0.04160 0.30035 0.01901 45 3PX -0.10304 0.22398 0.00604 0.38236 0.01619 46 3PY -0.04286 0.02610 0.00383 0.13696 -0.01559 47 3PZ 0.06010 -0.12463 0.02064 -0.20371 0.02566 48 4XX 0.00204 -0.00469 -0.01611 -0.00190 0.02307 49 4YY 0.00406 -0.00225 0.00021 -0.00234 -0.00139 50 4ZZ -0.00703 0.00575 0.01060 -0.00722 -0.01601 51 4XY -0.00700 0.00301 -0.00047 -0.00632 0.00048 52 4XZ -0.00044 0.00026 0.00568 0.00495 -0.00840 53 4YZ 0.00356 -0.00189 -0.00169 0.00696 0.00157 54 8 H 1S -0.00993 -0.00095 0.05779 -0.01088 -0.06010 55 2S -0.01673 0.00060 0.05863 -0.12145 -0.15496 56 9 H 1S 0.05112 -0.02797 0.00084 -0.00961 -0.00981 57 2S 0.05038 -0.05272 -0.01414 -0.05066 -0.01962 58 10 C 1S -0.01472 0.00384 0.00210 0.00711 -0.00633 59 2S 0.03342 -0.01367 0.00329 -0.00586 0.00793 60 2PX -0.15020 0.12011 0.20603 -0.13701 -0.22388 61 2PY 0.05127 0.02700 0.02543 -0.02981 -0.00272 62 2PZ 0.19192 -0.14514 -0.17035 0.10834 0.17322 63 3S 0.03738 0.05217 -0.02994 -0.07699 0.04718 64 3PX -0.09540 0.11972 0.15121 -0.20041 -0.29570 65 3PY 0.01722 0.04097 0.01929 -0.01367 -0.05127 66 3PZ 0.10458 -0.07364 -0.12874 0.13303 0.22248 67 4XX -0.00958 0.01050 -0.00100 0.01668 0.00115 68 4YY 0.00513 -0.00434 0.00039 -0.00379 -0.00197 69 4ZZ 0.00030 -0.00504 0.00278 -0.00854 -0.00160 70 4XY -0.00594 -0.00750 0.00703 -0.01028 0.01199 71 4XZ -0.00210 0.00141 0.00103 0.00540 -0.00057 72 4YZ 0.00118 0.01189 -0.00606 0.01455 -0.00974 73 11 H 1S -0.04595 0.02628 0.00637 0.02055 -0.01338 74 2S -0.04961 0.04692 0.00794 0.06189 -0.04625 75 12 C 1S -0.01472 -0.00384 0.00211 0.00711 0.00633 76 2S 0.03342 0.01367 0.00328 -0.00586 -0.00793 77 2PX -0.15022 -0.11995 0.20612 -0.13702 0.22387 78 2PY -0.05127 0.02699 -0.02545 0.02982 -0.00272 79 2PZ 0.19190 0.14501 -0.17046 0.10834 -0.17322 80 3S 0.03739 -0.05219 -0.02990 -0.07700 -0.04718 81 3PX -0.09540 -0.11961 0.15130 -0.20043 0.29569 82 3PY -0.01722 0.04097 -0.01933 0.01368 -0.05128 83 3PZ 0.10458 0.07355 -0.12879 0.13304 -0.22247 84 4XX -0.00958 -0.01050 -0.00100 0.01668 -0.00115 85 4YY 0.00513 0.00434 0.00039 -0.00379 0.00196 86 4ZZ 0.00031 0.00504 0.00278 -0.00854 0.00160 87 4XY 0.00594 -0.00750 -0.00702 0.01028 0.01199 88 4XZ -0.00210 -0.00141 0.00103 0.00540 0.00057 89 4YZ -0.00119 0.01190 0.00605 -0.01455 -0.00974 90 13 C 1S 0.00103 0.01441 -0.01476 -0.03591 -0.01007 91 2S -0.00072 -0.03060 0.03518 0.06235 0.03095 92 2PX -0.15939 -0.27837 0.01956 0.30699 -0.00154 93 2PY 0.08764 0.08334 -0.02170 -0.08334 -0.01530 94 2PZ 0.09273 0.16116 0.02461 -0.16286 -0.00917 95 3S -0.00791 -0.03807 0.04163 0.30036 -0.01900 96 3PX -0.10303 -0.22398 0.00620 0.38236 -0.01616 97 3PY 0.04286 0.02610 -0.00385 -0.13698 -0.01560 98 3PZ 0.06011 0.12464 0.02055 -0.20371 -0.02568 99 4XX 0.00204 0.00468 -0.01612 -0.00190 -0.02307 100 4YY 0.00406 0.00225 0.00021 -0.00234 0.00139 101 4ZZ -0.00703 -0.00574 0.01060 -0.00722 0.01601 102 4XY 0.00700 0.00301 0.00047 0.00632 0.00048 103 4XZ -0.00044 -0.00025 0.00568 0.00495 0.00840 104 4YZ -0.00356 -0.00189 0.00169 -0.00696 0.00157 105 14 H 1S 0.05111 0.02797 0.00082 -0.00961 0.00981 106 2S 0.05037 0.05271 -0.01418 -0.05067 0.01962 107 15 H 1S -0.04594 -0.02628 0.00639 0.02055 0.01338 108 2S -0.04958 -0.04692 0.00797 0.06189 0.04626 109 16 H 1S -0.00991 0.00099 0.05778 -0.01088 0.06010 110 2S -0.01671 -0.00056 0.05863 -0.12146 0.15495 26 27 28 29 30 V V V V V Eigenvalues -- 0.09611 0.10981 0.12510 0.14390 0.14674 1 1 C 1S -0.05278 -0.01482 -0.04901 0.01920 0.07042 2 2S 0.08091 0.02519 0.06751 -0.02144 -0.06882 3 2PX 0.01841 0.01937 -0.20930 -0.10675 -0.12022 4 2PY -0.10674 -0.03007 -0.04481 0.04483 0.04650 5 2PZ 0.00816 0.05033 0.08770 -0.24403 0.03529 6 3S 0.80341 0.24572 0.66005 -0.33792 -1.31036 7 3PX 0.06037 0.06314 -0.38434 -0.25108 -0.27899 8 3PY -0.31741 -0.12521 0.10564 0.13402 -0.09789 9 3PZ -0.04606 0.10493 0.15354 -0.63613 0.05222 10 4XX -0.00400 0.00076 -0.01173 0.00495 0.00550 11 4YY 0.00145 0.00119 -0.00476 0.00071 0.00791 12 4ZZ -0.01011 -0.00356 0.00026 -0.00083 0.00518 13 4XY -0.00129 -0.00309 0.00647 -0.00744 0.00650 14 4XZ 0.00134 -0.00041 0.00770 0.00465 -0.00130 15 4YZ -0.00205 0.00327 -0.00315 -0.02208 -0.00163 16 2 H 1S -0.00086 -0.00923 0.01136 0.08311 0.02147 17 2S -0.53533 -0.31885 -0.16988 1.15839 0.64211 18 3 H 1S -0.02759 -0.00368 -0.00376 -0.06566 0.02268 19 2S -0.57682 0.00184 -0.12892 -0.69371 0.59494 20 4 C 1S -0.05278 -0.01482 0.04901 0.01921 -0.07042 21 2S 0.08091 0.02518 -0.06751 -0.02145 0.06882 22 2PX 0.01842 0.01937 0.20930 -0.10679 0.12020 23 2PY 0.10674 0.03007 -0.04481 -0.04484 0.04650 24 2PZ 0.00816 0.05033 -0.08772 -0.24402 -0.03535 25 3S 0.80341 0.24568 -0.66004 -0.33813 1.31041 26 3PX 0.06038 0.06314 0.38434 -0.25116 0.27894 27 3PY 0.31740 0.12521 0.10564 -0.13402 -0.09788 28 3PZ -0.04607 0.10493 -0.15358 -0.63612 -0.05237 29 4XX -0.00400 0.00076 0.01173 0.00495 -0.00550 30 4YY 0.00145 0.00119 0.00476 0.00071 -0.00791 31 4ZZ -0.01011 -0.00356 -0.00026 -0.00083 -0.00518 32 4XY 0.00129 0.00309 0.00647 0.00743 0.00650 33 4XZ 0.00134 -0.00041 -0.00770 0.00465 0.00130 34 4YZ 0.00205 -0.00327 -0.00315 0.02208 -0.00163 35 5 H 1S -0.02759 -0.00368 0.00375 -0.06566 -0.02270 36 2S -0.57682 0.00185 0.12886 -0.69361 -0.59518 37 6 H 1S -0.00086 -0.00923 -0.01136 0.08311 -0.02146 38 2S -0.53533 -0.31883 0.16991 1.15851 -0.64193 39 7 C 1S -0.06983 0.00786 0.02698 -0.01108 0.06222 40 2S 0.10096 -0.02641 -0.04552 0.02074 -0.08291 41 2PX -0.00628 -0.00590 -0.24982 0.01455 -0.05769 42 2PY -0.03711 0.11865 -0.06821 0.02295 0.16514 43 2PZ 0.13413 0.09925 0.08470 0.04798 -0.00689 44 3S 1.00730 -0.00827 -0.32383 0.12239 -1.18208 45 3PX 0.02544 -0.08964 -0.44212 0.15091 0.03838 46 3PY -0.05278 0.37202 -0.24374 -0.03398 0.34343 47 3PZ 0.37334 0.15666 0.08725 0.22629 0.02938 48 4XX -0.00530 -0.00523 -0.00304 0.00010 0.00864 49 4YY -0.01048 0.01473 -0.00250 0.00048 -0.00205 50 4ZZ -0.00031 -0.00815 0.01514 -0.00245 0.00455 51 4XY 0.00166 -0.00254 0.01432 -0.00255 -0.00262 52 4XZ 0.00096 -0.00588 -0.00566 0.00009 -0.00413 53 4YZ -0.00443 0.00080 -0.00645 -0.00583 0.00051 54 8 H 1S -0.02451 -0.03861 0.02412 -0.03187 0.01373 55 2S -0.77200 -0.42864 0.30799 -0.33075 0.32140 56 9 H 1S -0.03735 0.05035 -0.02094 -0.00680 0.00121 57 2S -0.52791 0.60550 -0.10011 -0.03892 0.97421 58 10 C 1S -0.00211 0.05302 0.02423 0.00785 -0.00136 59 2S 0.01643 -0.07470 -0.06025 -0.01831 -0.00244 60 2PX -0.01094 0.10566 0.20911 0.02848 0.03965 61 2PY -0.00558 0.09539 -0.01944 -0.00455 0.02673 62 2PZ -0.07864 0.11455 -0.18078 0.04385 0.07785 63 3S 0.05644 -0.85052 -0.14951 0.01546 -0.08746 64 3PX -0.05586 0.18853 0.44962 0.08532 0.25062 65 3PY -0.00873 0.25399 0.03816 -0.00599 -0.17596 66 3PZ -0.18385 0.22044 -0.21759 0.10123 0.29391 67 4XX -0.00097 0.00357 -0.01096 0.00416 0.00079 68 4YY 0.00005 -0.00473 0.00981 -0.00344 -0.00721 69 4ZZ 0.00439 0.01221 0.00495 0.00207 0.00164 70 4XY -0.00008 0.01370 -0.00924 0.00477 -0.00116 71 4XZ 0.00374 0.00721 -0.00405 0.00271 0.00044 72 4YZ -0.01067 0.00956 0.00461 0.00071 -0.00263 73 11 H 1S 0.00375 0.07464 0.00632 0.02441 -0.01415 74 2S -0.22589 1.02143 0.12709 0.22730 0.31433 75 12 C 1S -0.00211 0.05302 -0.02424 0.00785 0.00136 76 2S 0.01643 -0.07470 0.06025 -0.01831 0.00244 77 2PX -0.01094 0.10565 -0.20911 0.02850 -0.03964 78 2PY 0.00558 -0.09539 -0.01943 0.00455 0.02674 79 2PZ -0.07864 0.11455 0.18078 0.04386 -0.07784 80 3S 0.05643 -0.85053 0.14952 0.01546 0.08744 81 3PX -0.05586 0.18851 -0.44963 0.08539 -0.25061 82 3PY 0.00873 -0.25399 0.03819 0.00601 -0.17595 83 3PZ -0.18386 0.22044 0.21760 0.10127 -0.29387 84 4XX -0.00097 0.00357 0.01096 0.00416 -0.00079 85 4YY 0.00005 -0.00473 -0.00981 -0.00344 0.00721 86 4ZZ 0.00439 0.01221 -0.00495 0.00207 -0.00164 87 4XY 0.00008 -0.01370 -0.00924 -0.00477 -0.00116 88 4XZ 0.00374 0.00721 0.00405 0.00271 -0.00044 89 4YZ 0.01067 -0.00956 0.00461 -0.00071 -0.00263 90 13 C 1S -0.06983 0.00787 -0.02698 -0.01107 -0.06222 91 2S 0.10096 -0.02641 0.04552 0.02072 0.08290 92 2PX -0.00628 -0.00590 0.24982 0.01453 0.05769 93 2PY 0.03711 -0.11865 -0.06823 -0.02298 0.16513 94 2PZ 0.13413 0.09925 -0.08471 0.04798 0.00689 95 3S 1.00732 -0.00828 0.32382 0.12214 1.18201 96 3PX 0.02544 -0.08966 0.44212 0.15090 -0.03835 97 3PY 0.05277 -0.37202 -0.24376 0.03390 0.34344 98 3PZ 0.37334 0.15665 -0.08726 0.22631 -0.02937 99 4XX -0.00530 -0.00523 0.00304 0.00011 -0.00864 100 4YY -0.01048 0.01473 0.00250 0.00048 0.00205 101 4ZZ -0.00031 -0.00815 -0.01514 -0.00244 -0.00455 102 4XY -0.00166 0.00254 0.01432 0.00255 -0.00262 103 4XZ 0.00096 -0.00588 0.00566 0.00009 0.00413 104 4YZ 0.00443 -0.00080 -0.00645 0.00583 0.00051 105 14 H 1S -0.03735 0.05035 0.02094 -0.00680 -0.00121 106 2S -0.52792 0.60551 0.10012 -0.03873 -0.97418 107 15 H 1S 0.00375 0.07464 -0.00631 0.02441 0.01415 108 2S -0.22589 1.02143 -0.12710 0.22736 -0.31427 109 16 H 1S -0.02451 -0.03861 -0.02412 -0.03187 -0.01374 110 2S -0.77201 -0.42864 -0.30798 -0.33069 -0.32138 31 32 33 34 35 V V V V V Eigenvalues -- 0.15217 0.17259 0.20353 0.20553 0.23971 1 1 C 1S -0.06231 -0.05678 -0.04227 0.00609 -0.02799 2 2S 0.07927 0.07383 0.06149 -0.00949 0.01998 3 2PX 0.02768 0.09422 0.03479 0.00263 -0.00924 4 2PY -0.12415 -0.04332 -0.03870 0.02866 -0.00940 5 2PZ -0.12511 0.01243 -0.05499 0.01392 -0.24736 6 3S 1.09641 0.86201 0.59397 -0.05819 0.61581 7 3PX 0.00742 0.24999 0.01218 0.02319 -0.29135 8 3PY -0.45178 -0.14009 -0.20565 -0.02344 0.10772 9 3PZ -0.24566 0.13374 -0.28633 -0.01770 -1.07150 10 4XX -0.00645 -0.00168 -0.00372 0.00218 -0.00494 11 4YY 0.00107 -0.00927 -0.00738 0.00138 -0.00305 12 4ZZ -0.00941 -0.00446 0.00004 -0.00183 0.00098 13 4XY -0.00166 -0.00592 -0.00267 -0.00290 0.00174 14 4XZ -0.00339 0.00101 -0.00068 -0.00261 -0.00486 15 4YZ -0.00571 -0.00051 0.00303 -0.00002 0.01253 16 2 H 1S -0.01937 -0.02448 -0.02872 -0.00541 -0.02531 17 2S -0.43015 -0.71299 -0.23096 0.02973 0.75447 18 3 H 1S -0.04510 -0.03700 -0.02196 -0.01348 -0.00126 19 2S -1.08135 -0.36179 -0.66007 0.05776 -1.25970 20 4 C 1S -0.06230 0.05678 0.04227 0.00609 0.02799 21 2S 0.07927 -0.07383 -0.06149 -0.00949 -0.01998 22 2PX 0.02766 -0.09422 -0.03480 0.00262 0.00924 23 2PY 0.12415 -0.04332 -0.03870 -0.02866 -0.00940 24 2PZ -0.12510 -0.01243 0.05499 0.01392 0.24736 25 3S 1.09630 -0.86201 -0.59397 -0.05823 -0.61580 26 3PX 0.00738 -0.25000 -0.01219 0.02317 0.29136 27 3PY 0.45180 -0.14009 -0.20565 0.02341 0.10773 28 3PZ -0.24566 -0.13374 0.28632 -0.01771 1.07150 29 4XX -0.00645 0.00168 0.00372 0.00218 0.00494 30 4YY 0.00107 0.00927 0.00738 0.00138 0.00305 31 4ZZ -0.00941 0.00446 -0.00004 -0.00183 -0.00098 32 4XY 0.00166 -0.00592 -0.00267 0.00290 0.00174 33 4XZ -0.00339 -0.00101 0.00068 -0.00261 0.00487 34 4YZ 0.00571 -0.00051 0.00303 0.00002 0.01253 35 5 H 1S -0.04510 0.03700 0.02196 -0.01347 0.00126 36 2S -1.08131 0.36178 0.66005 0.05779 1.25970 37 6 H 1S -0.01936 0.02448 0.02872 -0.00541 0.02531 38 2S -0.43010 0.71300 0.23097 0.02978 -0.75448 39 7 C 1S 0.05827 -0.00584 0.05928 0.03094 0.03054 40 2S -0.07320 0.02319 -0.08027 -0.03925 -0.00780 41 2PX -0.01203 0.01993 0.02624 0.03750 0.00948 42 2PY 0.01288 0.18725 0.09936 0.21262 -0.02199 43 2PZ -0.12161 0.05455 0.00054 0.12551 -0.17951 44 3S -0.89159 -0.07393 -0.74683 -0.62290 -0.91072 45 3PX -0.15582 -0.07313 0.05284 0.28592 0.08495 46 3PY 0.05426 0.54976 0.44128 0.79494 -0.37895 47 3PZ -0.29737 0.09222 0.21173 0.60662 -0.34709 48 4XX 0.00438 -0.00523 0.00243 0.00349 0.00587 49 4YY 0.00722 0.00897 0.00441 -0.00344 -0.00230 50 4ZZ 0.00329 -0.00507 0.00868 0.00435 0.00522 51 4XY 0.00101 -0.00022 -0.00519 0.00242 0.00505 52 4XZ -0.00094 -0.00433 0.00295 0.00277 0.00346 53 4YZ 0.00197 0.00222 -0.00825 -0.00025 0.00352 54 8 H 1S 0.03179 -0.01313 0.01535 0.00302 0.03957 55 2S 0.74681 -0.42773 0.11287 -0.72127 0.98298 56 9 H 1S 0.03338 0.05022 0.04716 0.01484 -0.02432 57 2S 0.43169 0.78111 0.91810 1.25803 -0.15173 58 10 C 1S -0.00824 0.04380 -0.08190 -0.03726 0.03398 59 2S 0.02629 -0.04327 0.14511 0.03715 -0.04699 60 2PX 0.02646 0.07726 -0.02269 -0.06536 0.01985 61 2PY -0.00779 0.10057 -0.02297 -0.12704 -0.05390 62 2PZ -0.02537 0.08231 -0.11048 -0.09978 0.09558 63 3S 0.03730 -0.92421 1.11881 1.02035 -0.47461 64 3PX 0.00508 0.19397 -0.30860 -0.15495 0.23937 65 3PY -0.02861 0.12849 -0.22224 -0.58601 -0.24282 66 3PZ 0.04634 0.27726 -0.59719 -0.32102 0.60925 67 4XX 0.00035 0.00765 0.00101 0.00132 0.00635 68 4YY 0.00477 -0.00782 -0.01529 -0.00654 0.01580 69 4ZZ -0.00333 0.00651 0.00237 0.00401 -0.00971 70 4XY 0.00184 0.00014 0.00295 0.00732 -0.00442 71 4XZ -0.00083 0.00456 0.00307 0.00927 -0.00216 72 4YZ 0.00441 -0.00166 0.00792 0.00312 -0.00353 73 11 H 1S 0.00520 0.04585 -0.02403 0.01609 -0.01286 74 2S -0.06038 0.91060 -1.24397 -0.99138 0.57862 75 12 C 1S -0.00824 -0.04380 0.08190 -0.03725 -0.03399 76 2S 0.02629 0.04327 -0.14511 0.03713 0.04699 77 2PX 0.02648 -0.07725 0.02270 -0.06535 -0.01985 78 2PY 0.00778 0.10058 -0.02299 0.12704 -0.05390 79 2PZ -0.02537 -0.08231 0.11050 -0.09977 -0.09558 80 3S 0.03728 0.92423 -1.11892 1.02020 0.47464 81 3PX 0.00512 -0.19396 0.30861 -0.15489 -0.23938 82 3PY 0.02863 0.12851 -0.22232 0.58598 -0.24279 83 3PZ 0.04637 -0.27726 0.59724 -0.32095 -0.60925 84 4XX 0.00035 -0.00765 -0.00101 0.00132 -0.00635 85 4YY 0.00477 0.00782 0.01529 -0.00654 -0.01580 86 4ZZ -0.00333 -0.00651 -0.00237 0.00401 0.00971 87 4XY -0.00184 0.00014 0.00296 -0.00732 -0.00442 88 4XZ -0.00083 -0.00456 -0.00307 0.00926 0.00216 89 4YZ -0.00441 -0.00166 0.00792 -0.00312 -0.00353 90 13 C 1S 0.05827 0.00584 -0.05928 0.03094 -0.03054 91 2S -0.07321 -0.02319 0.08027 -0.03924 0.00780 92 2PX -0.01205 -0.01992 -0.02623 0.03749 -0.00948 93 2PY -0.01290 0.18725 0.09938 -0.21261 -0.02199 94 2PZ -0.12161 -0.05455 -0.00055 0.12551 0.17951 95 3S -0.89173 0.07392 0.74689 -0.62278 0.91069 96 3PX -0.15584 0.07316 -0.05284 0.28587 -0.08496 97 3PY -0.05428 0.54975 0.44139 -0.79492 -0.37896 98 3PZ -0.29736 -0.09221 -0.21179 0.60660 0.34710 99 4XX 0.00438 0.00523 -0.00243 0.00349 -0.00587 100 4YY 0.00722 -0.00897 -0.00440 -0.00344 0.00230 101 4ZZ 0.00329 0.00507 -0.00868 0.00435 -0.00522 102 4XY -0.00101 -0.00022 -0.00519 -0.00243 0.00505 103 4XZ -0.00094 0.00433 -0.00295 0.00277 -0.00346 104 4YZ -0.00197 0.00222 -0.00825 0.00025 0.00352 105 14 H 1S 0.03338 -0.05022 -0.04716 0.01483 0.02432 106 2S 0.43180 -0.78110 -0.91825 1.25792 0.15175 107 15 H 1S 0.00520 -0.04585 0.02402 0.01609 0.01286 108 2S -0.06034 -0.91062 1.24409 -0.99122 -0.57863 109 16 H 1S 0.03179 0.01313 -0.01535 0.00301 -0.03956 110 2S 0.74685 0.42773 -0.11278 -0.72131 -0.98299 36 37 38 39 40 V V V V V Eigenvalues -- 0.25002 0.29347 0.32424 0.36490 0.43182 1 1 C 1S -0.02405 -0.00834 -0.06906 0.01777 0.02053 2 2S 0.01772 0.03720 0.02436 -0.00359 -0.02158 3 2PX 0.13541 0.03807 -0.01946 -0.05858 -0.04630 4 2PY 0.00144 0.03944 0.26086 -0.00619 -0.05418 5 2PZ 0.17073 0.04178 -0.00964 -0.05196 0.01410 6 3S 0.52904 0.13064 2.30300 -0.56771 -0.61574 7 3PX 0.40867 -0.01765 -0.17829 0.01754 -0.00420 8 3PY 0.10737 -0.08770 2.44536 -0.30856 -0.54689 9 3PZ 0.95716 0.07111 0.01472 -0.26393 -0.12234 10 4XX -0.00052 -0.00928 -0.00128 0.00450 0.00681 11 4YY -0.00473 0.00997 -0.02836 -0.00065 0.00422 12 4ZZ -0.00077 0.00200 0.01646 -0.00366 -0.01004 13 4XY -0.00511 0.00845 0.00293 0.00161 -0.00054 14 4XZ 0.00104 -0.00195 0.00898 -0.00050 0.00686 15 4YZ -0.00776 -0.00236 0.00028 0.00337 0.00263 16 2 H 1S -0.01545 -0.02076 0.06345 -0.00001 0.02474 17 2S -1.15609 -0.24937 0.60510 0.33950 0.09410 18 3 H 1S -0.00910 -0.00281 0.06205 -0.01427 -0.02548 19 2S 0.73680 0.05168 0.49342 -0.20492 -0.16710 20 4 C 1S 0.02405 -0.00835 0.06906 -0.01777 -0.02053 21 2S -0.01771 0.03721 -0.02436 0.00359 0.02158 22 2PX -0.13542 0.03807 0.01947 0.05858 0.04631 23 2PY 0.00144 -0.03945 0.26086 -0.00619 -0.05416 24 2PZ -0.17073 0.04178 0.00964 0.05196 -0.01410 25 3S -0.52904 0.13083 -2.30300 0.56771 0.61574 26 3PX -0.40868 -0.01765 0.17834 -0.01755 0.00418 27 3PY 0.10737 0.08753 2.44536 -0.30857 -0.54692 28 3PZ -0.95715 0.07111 -0.01475 0.26393 0.12235 29 4XX 0.00052 -0.00928 0.00128 -0.00450 -0.00681 30 4YY 0.00473 0.00997 0.02837 0.00065 -0.00422 31 4ZZ 0.00077 0.00200 -0.01646 0.00366 0.01005 32 4XY -0.00511 -0.00845 0.00293 0.00161 -0.00054 33 4XZ -0.00104 -0.00195 -0.00898 0.00050 -0.00686 34 4YZ -0.00776 0.00236 0.00028 0.00337 0.00263 35 5 H 1S 0.00911 -0.00280 -0.06205 0.01427 0.02548 36 2S -0.73679 0.05171 -0.49341 0.20492 0.16710 37 6 H 1S 0.01545 -0.02076 -0.06345 0.00002 -0.02473 38 2S 1.15608 -0.24934 -0.60512 -0.33951 -0.09412 39 7 C 1S 0.03888 0.06192 -0.00589 -0.04350 -0.03648 40 2S -0.05844 -0.04310 0.00333 -0.01081 -0.04144 41 2PX 0.03530 0.12051 0.06317 0.03445 -0.06155 42 2PY -0.03105 -0.08909 0.03073 0.06952 0.01731 43 2PZ -0.16259 0.10220 -0.01122 0.09457 -0.13257 44 3S -0.77417 -1.61956 0.34059 1.34356 1.99814 45 3PX -0.11199 0.91423 -0.14786 -0.44209 -1.43758 46 3PY -0.12259 -0.97671 0.20425 1.45458 0.62089 47 3PZ -0.60615 0.83025 -0.13419 -0.25340 -1.59428 48 4XX 0.00659 0.01239 -0.00536 -0.00153 -0.02162 49 4YY -0.00974 -0.00850 0.01364 -0.01756 0.01603 50 4ZZ 0.00938 0.00832 -0.00554 0.01144 -0.00389 51 4XY 0.00545 -0.01340 0.01027 0.01902 -0.00221 52 4XZ 0.00919 0.00702 0.00128 0.01289 -0.02282 53 4YZ 0.01224 -0.01723 -0.00180 0.02435 0.01744 54 8 H 1S 0.10917 -0.00440 -0.00098 0.10706 0.06098 55 2S 1.17092 -0.08329 -0.08341 -0.60895 1.10016 56 9 H 1S -0.02998 -0.06486 0.06730 -0.05550 0.10818 57 2S 0.01671 -0.37122 0.15839 0.69184 -0.02347 58 10 C 1S 0.02149 -0.05988 0.00043 0.09740 0.00367 59 2S -0.03072 0.06873 0.00837 -0.04607 -0.00425 60 2PX -0.07054 0.12828 -0.05649 -0.09501 -0.14312 61 2PY -0.09433 -0.04927 0.05412 -0.15744 0.27215 62 2PZ 0.05975 0.15666 0.00658 -0.15417 -0.09606 63 3S -0.62905 1.82805 -0.17610 -3.47505 -0.26582 64 3PX -0.09420 0.83549 -0.31854 -1.11990 -1.43615 65 3PY -0.45349 -0.70925 0.11204 -1.97834 2.48520 66 3PZ 0.16318 0.76820 -0.24567 -1.21820 -1.18598 67 4XX -0.00088 -0.01114 0.00963 -0.00601 0.00772 68 4YY 0.01292 0.01000 -0.01080 0.01057 -0.02440 69 4ZZ -0.01377 -0.00601 -0.00062 -0.00332 0.00856 70 4XY 0.00043 0.01496 0.00481 0.00750 0.00461 71 4XZ -0.00875 -0.00955 -0.00181 -0.01234 0.00268 72 4YZ 0.00024 0.02009 0.00180 0.01042 0.00476 73 11 H 1S -0.05071 0.05419 -0.00888 -0.00730 0.04796 74 2S -0.04223 0.29762 -0.17549 -1.08087 -0.20304 75 12 C 1S -0.02149 -0.05988 -0.00043 -0.09740 -0.00367 76 2S 0.03072 0.06873 -0.00836 0.04606 0.00424 77 2PX 0.07054 0.12828 0.05650 0.09500 0.14313 78 2PY -0.09433 0.04926 0.05412 -0.15745 0.27214 79 2PZ -0.05974 0.15667 -0.00657 0.15417 0.09606 80 3S 0.62903 1.82804 0.17625 3.47507 0.26583 81 3PX 0.09419 0.83550 0.31861 1.11981 1.43627 82 3PY -0.45351 0.70922 0.11209 -1.97839 2.48514 83 3PZ -0.16317 0.76820 0.24573 1.21819 1.18600 84 4XX 0.00088 -0.01114 -0.00964 0.00601 -0.00771 85 4YY -0.01292 0.01000 0.01080 -0.01057 0.02440 86 4ZZ 0.01377 -0.00601 0.00062 0.00332 -0.00856 87 4XY 0.00043 -0.01496 0.00481 0.00750 0.00461 88 4XZ 0.00875 -0.00956 0.00181 0.01234 -0.00268 89 4YZ 0.00024 -0.02009 0.00180 0.01042 0.00475 90 13 C 1S -0.03888 0.06192 0.00589 0.04350 0.03648 91 2S 0.05844 -0.04310 -0.00334 0.01081 0.04144 92 2PX -0.03530 0.12052 -0.06316 -0.03444 0.06156 93 2PY -0.03104 0.08908 0.03074 0.06952 0.01731 94 2PZ 0.16259 0.10220 0.01123 -0.09457 0.13257 95 3S 0.77418 -1.61956 -0.34072 -1.34358 -1.99814 96 3PX 0.11199 0.91427 0.14794 0.44216 1.43760 97 3PY -0.12256 0.97665 0.20431 1.45456 0.62080 98 3PZ 0.60613 0.83024 0.13427 0.25342 1.59429 99 4XX -0.00659 0.01239 0.00536 0.00153 0.02162 100 4YY 0.00974 -0.00850 -0.01365 0.01756 -0.01603 101 4ZZ -0.00938 0.00832 0.00554 -0.01144 0.00389 102 4XY 0.00545 0.01340 0.01027 0.01902 -0.00221 103 4XZ -0.00919 0.00702 -0.00128 -0.01289 0.02282 104 4YZ 0.01224 0.01723 -0.00179 0.02435 0.01744 105 14 H 1S 0.02998 -0.06485 -0.06731 0.05550 -0.10818 106 2S -0.01676 -0.37120 -0.15843 -0.69183 0.02348 107 15 H 1S 0.05071 0.05419 0.00888 0.00730 -0.04796 108 2S 0.04226 0.29760 0.17551 1.08087 0.20304 109 16 H 1S -0.10917 -0.00440 0.00098 -0.10706 -0.06098 110 2S -1.17089 -0.08328 0.08339 0.60895 -1.10016 41 42 43 44 45 V V V V V Eigenvalues -- 0.46604 0.50501 0.52390 0.55561 0.57712 1 1 C 1S -0.00832 -0.00532 0.00858 0.00843 -0.00782 2 2S -0.18116 -0.03860 0.04698 0.03309 0.17251 3 2PX 0.01991 -0.16662 -0.29418 0.15951 -0.32275 4 2PY -0.37492 -0.25658 0.09875 0.14130 0.07047 5 2PZ 0.01702 -0.06572 -0.18406 -0.08909 0.04230 6 3S -0.08835 -0.22951 -0.07746 -0.02282 -0.39602 7 3PX 0.00297 0.24898 0.37639 -0.24237 0.83643 8 3PY 0.61784 0.47009 -0.14606 -0.15656 -0.03549 9 3PZ -0.05893 0.17186 0.32469 0.17529 0.01098 10 4XX 0.02387 -0.00759 -0.00717 -0.02918 0.01997 11 4YY -0.06549 -0.03134 0.01721 0.01400 -0.00605 12 4ZZ 0.00721 0.03077 0.00117 0.01767 0.01597 13 4XY -0.01047 0.00027 -0.00230 0.00670 0.01093 14 4XZ 0.00833 -0.02264 -0.02016 -0.00202 -0.01128 15 4YZ -0.00544 0.02863 0.04437 0.01941 0.00054 16 2 H 1S 0.08070 -0.13314 -0.20440 0.00956 -0.10005 17 2S 0.06820 -0.00958 0.00600 0.04926 -0.12020 18 3 H 1S -0.00697 0.15832 0.17546 0.17241 -0.03504 19 2S 0.03347 0.10461 0.02950 0.05425 0.09720 20 4 C 1S -0.00832 -0.00532 0.00858 0.00843 0.00782 21 2S -0.18116 -0.03860 0.04699 0.03308 -0.17251 22 2PX 0.01991 -0.16662 -0.29419 0.15952 0.32274 23 2PY 0.37491 0.25659 -0.09876 -0.14131 0.07048 24 2PZ 0.01702 -0.06571 -0.18405 -0.08910 -0.04231 25 3S -0.08836 -0.22956 -0.07747 -0.02280 0.39603 26 3PX 0.00296 0.24899 0.37642 -0.24241 -0.83642 27 3PY -0.61784 -0.47007 0.14604 0.15658 -0.03550 28 3PZ -0.05893 0.17185 0.32468 0.17529 -0.01095 29 4XX 0.02387 -0.00759 -0.00717 -0.02918 -0.01996 30 4YY -0.06549 -0.03134 0.01721 0.01400 0.00605 31 4ZZ 0.00721 0.03077 0.00117 0.01767 -0.01597 32 4XY 0.01047 -0.00027 0.00230 -0.00670 0.01093 33 4XZ 0.00833 -0.02264 -0.02016 -0.00202 0.01128 34 4YZ 0.00544 -0.02862 -0.04437 -0.01941 0.00053 35 5 H 1S -0.00697 0.15832 0.17546 0.17241 0.03504 36 2S 0.03346 0.10461 0.02951 0.05424 -0.09719 37 6 H 1S 0.08070 -0.13314 -0.20440 0.00957 0.10003 38 2S 0.06822 -0.00959 0.00600 0.04926 0.12020 39 7 C 1S 0.00708 0.01451 -0.01759 -0.00075 0.00325 40 2S -0.16240 0.06947 0.04196 -0.09217 0.12900 41 2PX 0.20571 -0.25348 -0.04466 0.29931 -0.44101 42 2PY -0.24501 -0.05185 -0.11865 -0.06249 -0.10197 43 2PZ 0.13887 -0.13750 0.14726 -0.19166 0.06963 44 3S -0.07436 0.08831 0.09635 0.20613 0.23637 45 3PX -0.09651 0.55266 0.02177 -0.32720 0.58605 46 3PY 0.30708 0.05718 0.51153 0.02056 0.53211 47 3PZ -0.04393 0.38125 -0.36829 0.35956 -0.34922 48 4XX -0.01943 0.00363 -0.01164 -0.01520 0.00129 49 4YY 0.03298 0.03884 0.00433 0.02436 0.02321 50 4ZZ -0.02760 -0.02281 -0.00352 -0.01583 -0.00153 51 4XY 0.02407 -0.02019 0.01063 -0.00468 -0.02000 52 4XZ -0.00930 0.02765 0.01247 -0.01667 0.04209 53 4YZ 0.00544 -0.02968 0.02918 -0.02638 0.02640 54 8 H 1S -0.03276 -0.11726 0.08045 -0.20288 0.13909 55 2S -0.08260 -0.16562 -0.08239 -0.13200 0.01514 56 9 H 1S 0.14954 0.18055 0.02676 0.05149 0.18241 57 2S -0.01736 -0.01671 0.17233 -0.10430 0.20184 58 10 C 1S -0.01113 -0.00431 0.01553 -0.00407 0.02999 59 2S -0.13456 0.17684 0.29415 -0.20744 0.14213 60 2PX -0.13687 0.15761 0.09004 0.31259 -0.06149 61 2PY 0.04659 -0.24905 0.28964 -0.12016 -0.26047 62 2PZ -0.04561 0.11057 -0.20789 -0.33651 0.15991 63 3S 0.34321 -0.03046 -0.50833 0.15661 -0.57247 64 3PX 0.19839 -0.14852 -0.15658 -0.19983 -0.30781 65 3PY -0.33833 0.28789 -0.42728 0.17076 0.20849 66 3PZ 0.13089 -0.09677 0.16246 0.24608 -0.30816 67 4XX -0.00883 0.01357 -0.01579 0.01114 -0.02461 68 4YY -0.00548 -0.00803 0.07660 -0.04810 0.06324 69 4ZZ -0.01435 0.02717 0.01443 -0.01028 0.02011 70 4XY 0.04007 0.00382 0.02235 0.03849 -0.00383 71 4XZ -0.01965 0.03466 0.02216 -0.00596 0.03011 72 4YZ 0.04026 -0.00301 0.01439 0.00842 -0.00938 73 11 H 1S 0.10095 0.09728 0.14438 0.07517 0.13746 74 2S -0.15519 -0.02794 -0.03073 -0.06198 -0.06236 75 12 C 1S -0.01113 -0.00431 0.01553 -0.00407 -0.02999 76 2S -0.13456 0.17684 0.29415 -0.20745 -0.14211 77 2PX -0.13687 0.15762 0.09003 0.31260 0.06147 78 2PY -0.04660 0.24904 -0.28964 0.12013 -0.26049 79 2PZ -0.04562 0.11057 -0.20789 -0.33651 -0.15990 80 3S 0.34316 -0.03048 -0.50831 0.15664 0.57246 81 3PX 0.19833 -0.14856 -0.15653 -0.19982 0.30782 82 3PY 0.33823 -0.28790 0.42730 -0.17075 0.20850 83 3PZ 0.13083 -0.09679 0.16248 0.24608 0.30815 84 4XX -0.00884 0.01357 -0.01579 0.01114 0.02461 85 4YY -0.00547 -0.00803 0.07660 -0.04810 -0.06323 86 4ZZ -0.01435 0.02717 0.01443 -0.01028 -0.02011 87 4XY -0.04007 -0.00382 -0.02235 -0.03849 -0.00383 88 4XZ -0.01965 0.03466 0.02216 -0.00596 -0.03011 89 4YZ -0.04026 0.00301 -0.01439 -0.00842 -0.00938 90 13 C 1S 0.00708 0.01451 -0.01759 -0.00075 -0.00325 91 2S -0.16240 0.06946 0.04196 -0.09218 -0.12899 92 2PX 0.20572 -0.25349 -0.04467 0.29933 0.44099 93 2PY 0.24499 0.05186 0.11866 0.06247 -0.10199 94 2PZ 0.13887 -0.13750 0.14727 -0.19166 -0.06963 95 3S -0.07425 0.08835 0.09633 0.20611 -0.23640 96 3PX -0.09658 0.55266 0.02179 -0.32723 -0.58602 97 3PY -0.30712 -0.05723 -0.51153 -0.02052 0.53213 98 3PZ -0.04400 0.38123 -0.36829 0.35957 0.34922 99 4XX -0.01943 0.00363 -0.01164 -0.01520 -0.00129 100 4YY 0.03298 0.03884 0.00433 0.02436 -0.02321 101 4ZZ -0.02760 -0.02281 -0.00352 -0.01582 0.00153 102 4XY -0.02407 0.02019 -0.01063 0.00468 -0.02000 103 4XZ -0.00930 0.02765 0.01246 -0.01667 -0.04209 104 4YZ -0.00544 0.02968 -0.02918 0.02638 0.02640 105 14 H 1S 0.14955 0.18055 0.02676 0.05148 -0.18241 106 2S -0.01735 -0.01671 0.17233 -0.10431 -0.20182 107 15 H 1S 0.10096 0.09728 0.14438 0.07517 -0.13746 108 2S -0.15521 -0.02795 -0.03072 -0.06198 0.06236 109 16 H 1S -0.03276 -0.11726 0.08045 -0.20288 -0.13908 110 2S -0.08257 -0.16561 -0.08240 -0.13200 -0.01515 46 47 48 49 50 V V V V V Eigenvalues -- 0.58426 0.61581 0.62705 0.64308 0.65793 1 1 C 1S -0.00082 -0.02386 0.00547 -0.01050 0.04516 2 2S -0.14196 -0.21154 -0.08255 -0.23318 -0.04251 3 2PX -0.34826 -0.21976 0.01282 -0.05087 0.34064 4 2PY 0.17868 -0.25893 -0.00581 -0.00543 -0.36501 5 2PZ 0.30237 0.09288 0.01089 -0.01086 -0.16611 6 3S 0.52618 0.20036 0.21204 0.48518 -0.06188 7 3PX 0.42058 0.20404 -0.08249 0.05770 -0.79674 8 3PY -0.51178 0.37904 0.14838 -0.11769 0.55730 9 3PZ -0.47226 -0.10697 0.25549 0.06726 0.37918 10 4XX 0.02795 0.01014 -0.02417 0.01155 -0.04725 11 4YY 0.01169 -0.05297 0.00091 -0.02748 0.07436 12 4ZZ -0.06910 -0.01271 0.01077 -0.02549 0.01987 13 4XY -0.03852 0.02121 0.00042 0.01556 -0.01043 14 4XZ -0.02985 -0.02517 -0.01591 -0.03290 0.04180 15 4YZ -0.02413 -0.00043 0.00256 0.01076 0.00352 16 2 H 1S -0.04155 -0.14461 -0.01133 -0.16740 0.24753 17 2S -0.12880 0.03699 -0.08984 -0.08640 0.10242 18 3 H 1S -0.32598 -0.10164 0.12522 -0.04028 0.21275 19 2S -0.16865 -0.02146 0.19057 -0.05069 0.16301 20 4 C 1S -0.00082 -0.02386 -0.00547 -0.01050 -0.04516 21 2S -0.14196 -0.21154 0.08253 -0.23318 0.04252 22 2PX -0.34826 -0.21976 -0.01282 -0.05089 -0.34065 23 2PY -0.17867 0.25894 -0.00577 0.00543 -0.36500 24 2PZ 0.30238 0.09287 -0.01089 -0.01085 0.16613 25 3S 0.52619 0.20037 -0.21204 0.48517 0.06185 26 3PX 0.42057 0.20406 0.08250 0.05773 0.79675 27 3PY 0.51176 -0.37906 0.14832 0.11771 0.55727 28 3PZ -0.47229 -0.10694 -0.25549 0.06726 -0.37920 29 4XX 0.02795 0.01014 0.02417 0.01155 0.04725 30 4YY 0.01169 -0.05296 -0.00091 -0.02748 -0.07436 31 4ZZ -0.06910 -0.01271 -0.01077 -0.02549 -0.01986 32 4XY 0.03852 -0.02121 0.00041 -0.01556 -0.01043 33 4XZ -0.02985 -0.02517 0.01591 -0.03290 -0.04180 34 4YZ 0.02413 0.00043 0.00256 -0.01076 0.00353 35 5 H 1S -0.32598 -0.10163 -0.12522 -0.04028 -0.21274 36 2S -0.16866 -0.02144 -0.19056 -0.05069 -0.16300 37 6 H 1S -0.04155 -0.14462 0.01132 -0.16741 -0.24752 38 2S -0.12879 0.03697 0.08985 -0.08641 -0.10241 39 7 C 1S 0.00481 -0.01252 -0.02716 -0.03736 0.01197 40 2S -0.18654 -0.15721 0.16748 -0.03460 0.24762 41 2PX -0.04472 0.05289 -0.05379 0.05366 -0.06350 42 2PY -0.22346 0.16776 0.22557 0.16627 0.10189 43 2PZ -0.00837 -0.04510 -0.48849 -0.40643 0.06446 44 3S 0.35921 0.25072 0.61054 0.16795 -0.53988 45 3PX 0.04513 0.20842 -0.09073 -0.10669 -0.13079 46 3PY 0.34941 -0.32656 0.04430 -0.27277 -0.28312 47 3PZ -0.05546 0.16316 0.59900 0.81250 -0.05903 48 4XX -0.01613 0.00879 0.01284 0.02002 0.00904 49 4YY 0.00674 -0.07333 0.00613 -0.02378 0.02785 50 4ZZ -0.01599 0.02103 -0.01239 -0.05032 0.01341 51 4XY -0.02723 0.02778 0.02303 0.03138 -0.01166 52 4XZ -0.01777 -0.00259 -0.00764 -0.06333 0.02129 53 4YZ 0.00126 -0.02225 -0.02066 -0.00660 0.02840 54 8 H 1S -0.06199 0.00872 -0.18295 -0.28920 0.09363 55 2S 0.04976 -0.15236 -0.26641 -0.18693 0.06260 56 9 H 1S 0.08502 -0.26198 -0.02823 -0.15755 0.07784 57 2S -0.00683 -0.00291 0.08360 -0.09752 -0.03540 58 10 C 1S -0.00701 -0.00756 0.08004 0.03040 0.01820 59 2S -0.08216 -0.20976 -0.13344 0.05737 0.02016 60 2PX 0.04745 0.28431 0.12251 -0.37995 -0.27676 61 2PY -0.14780 0.11440 -0.26787 0.19991 -0.17763 62 2PZ -0.08861 -0.15196 -0.18600 -0.00814 0.22990 63 3S -0.14824 0.59979 -0.18177 0.06912 0.25770 64 3PX -0.06337 -0.26678 -0.65099 0.56547 0.46109 65 3PY 0.22316 -0.28745 0.33876 -0.20245 0.38276 66 3PZ 0.04848 0.11962 -0.30950 0.00307 -0.27666 67 4XX -0.01880 0.00263 0.01160 0.00115 -0.00592 68 4YY -0.02712 -0.00651 0.06331 0.03046 0.03616 69 4ZZ 0.01770 -0.04954 -0.01746 0.02751 0.00954 70 4XY 0.02239 -0.01698 -0.01285 -0.03649 0.00511 71 4XZ -0.00388 -0.04149 0.06426 0.05494 0.02317 72 4YZ 0.02556 -0.05420 -0.00323 -0.01192 -0.00086 73 11 H 1S 0.11796 -0.31698 0.24575 0.17987 0.07899 74 2S -0.05461 0.04216 -0.30894 0.09085 0.02981 75 12 C 1S -0.00702 -0.00755 -0.08004 0.03040 -0.01820 76 2S -0.08216 -0.20977 0.13342 0.05737 -0.02014 77 2PX 0.04746 0.28432 -0.12250 -0.37995 0.27676 78 2PY 0.14779 -0.11439 -0.26787 -0.19989 -0.17764 79 2PZ -0.08861 -0.15197 0.18600 -0.00814 -0.22990 80 3S -0.14819 0.59976 0.18184 0.06912 -0.25771 81 3PX -0.06332 -0.26683 0.65099 0.56548 -0.46108 82 3PY -0.22314 0.28744 0.33875 0.20243 0.38277 83 3PZ 0.04852 0.11960 0.30950 0.00307 0.27667 84 4XX -0.01881 0.00263 -0.01160 0.00116 0.00592 85 4YY -0.02712 -0.00651 -0.06331 0.03046 -0.03616 86 4ZZ 0.01770 -0.04954 0.01746 0.02751 -0.00954 87 4XY -0.02239 0.01698 -0.01285 0.03649 0.00511 88 4XZ -0.00389 -0.04148 -0.06427 0.05494 -0.02316 89 4YZ -0.02556 0.05420 -0.00323 0.01191 -0.00086 90 13 C 1S 0.00481 -0.01252 0.02716 -0.03736 -0.01197 91 2S -0.18655 -0.15719 -0.16749 -0.03460 -0.24761 92 2PX -0.04469 0.05287 0.05381 0.05366 0.06351 93 2PY 0.22346 -0.16778 0.22554 -0.16626 0.10189 94 2PZ -0.00836 -0.04514 0.48849 -0.40643 -0.06446 95 3S 0.35916 0.25077 -0.61053 0.16794 0.53987 96 3PX 0.04512 0.20843 0.09075 -0.10669 0.13077 97 3PY -0.34938 0.32654 0.04434 0.27276 -0.28312 98 3PZ -0.05545 0.16320 -0.59898 0.81251 0.05903 99 4XX -0.01613 0.00879 -0.01284 0.02002 -0.00904 100 4YY 0.00673 -0.07332 -0.00614 -0.02378 -0.02785 101 4ZZ -0.01599 0.02103 0.01239 -0.05032 -0.01340 102 4XY 0.02724 -0.02779 0.02303 -0.03139 -0.01166 103 4XZ -0.01777 -0.00259 0.00764 -0.06333 -0.02129 104 4YZ -0.00126 0.02225 -0.02066 0.00660 0.02840 105 14 H 1S 0.08501 -0.26197 0.02821 -0.15755 -0.07783 106 2S -0.00685 -0.00290 -0.08360 -0.09752 0.03540 107 15 H 1S 0.11795 -0.31696 -0.24578 0.17987 -0.07898 108 2S -0.05459 0.04214 0.30895 0.09085 -0.02981 109 16 H 1S -0.06198 0.00871 0.18295 -0.28920 -0.09362 110 2S 0.04976 -0.15238 0.26639 -0.18693 -0.06259 51 52 53 54 55 V V V V V Eigenvalues -- 0.67246 0.67542 0.73026 0.74528 0.82101 1 1 C 1S -0.00632 0.03883 0.00756 -0.00744 -0.00847 2 2S -0.20659 -0.06141 0.00189 0.23014 0.06280 3 2PX 0.16484 -0.14110 0.31924 0.41773 -0.05515 4 2PY 0.07671 -0.33879 -0.06600 0.21052 -0.07313 5 2PZ -0.24212 -0.02279 0.01280 -0.18297 0.16464 6 3S 0.48557 0.00321 -0.32217 -0.70020 -0.06743 7 3PX 0.02154 0.16319 -0.24836 -0.50727 -0.01281 8 3PY -0.32735 0.56377 0.21829 -0.17334 0.14130 9 3PZ 0.35909 0.30537 -0.16264 0.42501 -0.18198 10 4XX 0.02741 -0.05722 0.01017 0.01371 0.00559 11 4YY -0.00248 0.06866 -0.00335 -0.02410 0.00156 12 4ZZ -0.06072 0.01530 0.00720 0.03679 0.00016 13 4XY 0.04350 -0.00370 0.02329 0.00650 0.04496 14 4XZ -0.03920 0.01206 -0.01852 -0.00163 0.02845 15 4YZ 0.05166 0.00678 -0.06320 0.00268 0.03909 16 2 H 1S -0.40582 0.12735 0.07031 -0.05532 -0.12211 17 2S -0.03169 -0.02931 0.08828 0.01132 0.22930 18 3 H 1S -0.02718 0.22053 -0.18896 0.00826 0.07641 19 2S -0.08909 0.24934 0.18189 0.21428 -0.20852 20 4 C 1S -0.00631 -0.03883 0.00756 0.00744 -0.00847 21 2S -0.20661 0.06135 0.00186 -0.23013 0.06280 22 2PX 0.16476 0.14113 0.31917 -0.41779 -0.05516 23 2PY -0.07662 -0.33881 0.06602 0.21052 0.07311 24 2PZ -0.24211 0.02272 0.01285 0.18297 0.16459 25 3S 0.48556 -0.00304 -0.32207 0.70025 -0.06745 26 3PX 0.02165 -0.16316 -0.24828 0.50731 -0.01278 27 3PY 0.32721 0.56388 -0.21827 -0.17333 -0.14127 28 3PZ 0.35914 -0.30525 -0.16277 -0.42498 -0.18181 29 4XX 0.02739 0.05722 0.01017 -0.01371 0.00559 30 4YY -0.00246 -0.06866 -0.00335 0.02410 0.00156 31 4ZZ -0.06072 -0.01532 0.00720 -0.03679 0.00016 32 4XY -0.04350 -0.00372 -0.02329 0.00650 -0.04496 33 4XZ -0.03920 -0.01207 -0.01852 0.00164 0.02845 34 4YZ -0.05166 0.00677 0.06320 0.00267 -0.03910 35 5 H 1S -0.02712 -0.22054 -0.18897 -0.00821 0.07641 36 2S -0.08903 -0.24937 0.18183 -0.21431 -0.20845 37 6 H 1S -0.40579 -0.12748 0.07031 0.05533 -0.12211 38 2S -0.03170 0.02929 0.08828 -0.01134 0.22921 39 7 C 1S 0.00560 0.03227 -0.01309 -0.00234 -0.00769 40 2S -0.23410 0.02329 0.08035 0.12953 0.07350 41 2PX -0.11988 0.10091 -0.54364 -0.44944 0.06422 42 2PY -0.15497 -0.13818 -0.01022 0.03765 0.57600 43 2PZ 0.28201 0.05975 0.02096 0.20226 0.40127 44 3S 0.23815 0.09483 -0.50047 -0.27378 -0.12048 45 3PX -0.04392 0.10139 0.93408 0.49148 -0.20994 46 3PY 0.03261 0.50917 -0.07830 -0.21921 -1.51384 47 3PZ -0.23930 -0.30496 0.17529 -0.57114 -1.05688 48 4XX 0.03894 -0.03574 -0.00784 0.01210 -0.01998 49 4YY -0.01185 0.06237 0.01374 -0.00300 0.03642 50 4ZZ -0.03701 0.00955 -0.02141 0.00596 -0.02053 51 4XY 0.00135 -0.01632 0.02991 0.00432 -0.03189 52 4XZ -0.01997 0.05872 -0.04051 -0.01069 -0.05170 53 4YZ -0.00987 -0.01038 0.01092 0.01651 -0.00851 54 8 H 1S -0.16361 0.17420 -0.12038 -0.00332 -0.22475 55 2S 0.06905 -0.02196 -0.07164 0.28486 1.11569 56 9 H 1S -0.09369 0.25854 -0.03544 -0.08420 0.21762 57 2S -0.05100 0.07955 -0.02284 -0.08212 -1.12793 58 10 C 1S -0.02071 -0.01713 0.03014 0.00857 -0.00405 59 2S -0.34187 0.22941 -0.13640 -0.09504 0.00547 60 2PX -0.11257 0.51404 0.08859 0.20005 -0.10346 61 2PY -0.15434 0.05521 0.23306 0.13951 -0.13846 62 2PZ 0.08582 -0.11110 -0.31131 -0.30706 -0.22604 63 3S 0.29291 -0.96648 0.73304 0.36497 -0.47736 64 3PX 0.08363 -1.05472 -0.05350 -0.66644 0.38305 65 3PY 0.18293 -0.56608 -0.50321 0.13116 0.77796 66 3PZ -0.13634 0.10150 0.54236 0.55494 0.71690 67 4XX -0.02969 0.02104 0.01503 0.00160 0.01228 68 4YY -0.05513 -0.01986 0.01446 -0.01353 -0.05637 69 4ZZ 0.00659 -0.00661 -0.01080 0.00738 0.04781 70 4XY 0.02078 0.00417 -0.00189 -0.00970 -0.00842 71 4XZ -0.05218 -0.01878 0.05348 0.01789 0.02619 72 4YZ -0.01050 0.01542 -0.03741 -0.01686 0.00960 73 11 H 1S -0.16260 -0.05431 0.15869 -0.02822 0.12831 74 2S -0.03644 -0.18906 -0.03684 -0.00993 0.54136 75 12 C 1S -0.02072 0.01712 0.03014 -0.00857 -0.00405 76 2S -0.34179 -0.22951 -0.13639 0.09509 0.00548 77 2PX -0.11240 -0.51408 0.08851 -0.20005 -0.10346 78 2PY 0.15433 0.05529 -0.23305 0.13956 0.13847 79 2PZ 0.08579 0.11115 -0.31125 0.30712 -0.22603 80 3S 0.29259 0.96656 0.73303 -0.36515 -0.47739 81 3PX 0.08329 1.05473 -0.05328 0.66644 0.38303 82 3PY -0.18274 -0.56621 0.50323 0.13103 -0.77800 83 3PZ -0.13630 -0.10158 0.54227 -0.55504 0.71688 84 4XX -0.02969 -0.02105 0.01503 -0.00160 0.01228 85 4YY -0.05513 0.01984 0.01446 0.01353 -0.05637 86 4ZZ 0.00658 0.00661 -0.01080 -0.00738 0.04781 87 4XY -0.02078 0.00417 0.00189 -0.00970 0.00842 88 4XZ -0.05219 0.01876 0.05348 -0.01790 0.02619 89 4YZ 0.01049 0.01542 0.03741 -0.01687 -0.00960 90 13 C 1S 0.00561 -0.03226 -0.01309 0.00235 -0.00768 91 2S -0.23409 -0.02337 0.08032 -0.12955 0.07350 92 2PX -0.11983 -0.10092 -0.54356 0.44956 0.06420 93 2PY 0.15503 -0.13813 0.01024 0.03762 -0.57601 94 2PZ 0.28202 -0.05966 0.02091 -0.20226 0.40126 95 3S 0.23818 -0.09475 -0.50043 0.27389 -0.12049 96 3PX -0.04389 -0.10142 0.93400 -0.49168 -0.20990 97 3PY -0.03279 0.50916 0.07825 -0.21920 1.51386 98 3PZ -0.23937 0.30490 0.17543 0.57109 -1.05688 99 4XX 0.03893 0.03575 -0.00785 -0.01209 -0.01997 100 4YY -0.01183 -0.06238 0.01373 0.00300 0.03642 101 4ZZ -0.03701 -0.00956 -0.02141 -0.00596 -0.02053 102 4XY -0.00135 -0.01633 -0.02991 0.00433 0.03190 103 4XZ -0.01995 -0.05873 -0.04051 0.01070 -0.05170 104 4YZ 0.00988 -0.01038 -0.01091 0.01651 0.00851 105 14 H 1S -0.09361 -0.25857 -0.03544 0.08421 0.21762 106 2S -0.05097 -0.07956 -0.02283 0.08212 -1.12794 107 15 H 1S -0.16262 0.05425 0.15870 0.02819 0.12831 108 2S -0.03650 0.18905 -0.03683 0.00994 0.54137 109 16 H 1S -0.16356 -0.17424 -0.12039 0.00335 -0.22476 110 2S 0.06903 0.02198 -0.07170 -0.28484 1.11570 56 57 58 59 60 V V V V V Eigenvalues -- 0.85457 0.86438 0.86460 0.86721 0.88481 1 1 C 1S -0.00814 -0.00444 0.00289 -0.00825 0.00775 2 2S 0.14316 -0.03611 -0.08095 0.10278 0.07567 3 2PX 0.07299 -0.19442 -0.27915 -0.00115 0.13213 4 2PY 0.44628 -0.01996 -0.10188 0.28066 0.00237 5 2PZ -0.15016 -0.58730 -0.64590 -0.40395 0.23018 6 3S -0.97953 0.06985 0.35273 -0.76076 -0.43116 7 3PX -0.35986 0.30663 0.81950 0.05228 -0.37370 8 3PY -1.28649 0.01396 0.29031 -0.92629 -0.14956 9 3PZ 0.36615 0.98132 2.02175 1.16184 -0.69706 10 4XX 0.01209 0.01254 -0.00801 0.00499 -0.01616 11 4YY -0.07376 -0.00463 0.01377 -0.04581 -0.00398 12 4ZZ 0.03769 -0.01325 -0.00793 0.02298 0.02702 13 4XY -0.00825 -0.04073 -0.00464 -0.00657 -0.00340 14 4XZ 0.04204 0.01163 -0.00933 0.00210 0.00011 15 4YZ -0.00237 -0.15441 -0.01138 -0.00461 0.00808 16 2 H 1S 0.20160 0.35131 0.14758 0.09490 -0.03795 17 2S -0.39397 -1.02282 -1.17076 -0.71953 0.48386 18 3 H 1S 0.03032 -0.41314 -0.14772 -0.07645 0.15596 19 2S -0.10867 1.03493 1.20757 0.47210 -0.43043 20 4 C 1S 0.00814 -0.00443 -0.00290 0.00825 -0.00775 21 2S -0.14316 -0.03640 0.08080 -0.10278 -0.07566 22 2PX -0.07300 -0.19552 0.27839 0.00114 -0.13212 23 2PY 0.44628 0.02028 -0.10180 0.28067 0.00236 24 2PZ 0.15010 -0.58989 0.64360 0.40389 -0.23014 25 3S 0.97954 0.07106 -0.35246 0.76075 0.43114 26 3PX 0.35987 0.30983 -0.81830 -0.05227 0.37368 27 3PY -1.28649 -0.01486 0.29023 -0.92631 -0.14956 28 3PZ -0.36604 0.98944 -2.01790 -1.16172 0.69700 29 4XX -0.01209 0.01251 0.00806 -0.00499 0.01616 30 4YY 0.07376 -0.00459 -0.01379 0.04581 0.00398 31 4ZZ -0.03769 -0.01327 0.00788 -0.02299 -0.02702 32 4XY -0.00825 0.04075 -0.00448 -0.00656 -0.00340 33 4XZ -0.04204 0.01160 0.00937 -0.00210 -0.00011 34 4YZ -0.00236 0.15445 -0.01078 -0.00460 0.00807 35 5 H 1S -0.03036 -0.41373 0.14611 0.07640 -0.15594 36 2S 0.10876 1.03972 -1.20352 -0.47199 0.43036 37 6 H 1S -0.20157 0.35192 -0.14621 -0.09487 0.03792 38 2S 0.39387 -1.02754 1.16676 0.71943 -0.48378 39 7 C 1S 0.02187 -0.00090 -0.01631 0.01665 -0.00911 40 2S -0.04631 -0.02474 0.13768 -0.11419 0.29053 41 2PX 0.28759 0.08036 -0.07545 0.09679 -0.11089 42 2PY -0.21476 0.11107 -0.09604 -0.09777 -0.57578 43 2PZ 0.06444 0.10532 -0.17765 -0.05612 -0.35281 44 3S 0.34401 0.13847 -0.82499 1.02347 -0.33012 45 3PX -0.98442 -0.14704 0.33968 -0.54586 0.21724 46 3PY 0.21354 -0.37499 0.00952 0.74460 1.50875 47 3PZ -0.60278 -0.18792 0.47098 0.14700 0.91291 48 4XX 0.01855 0.01969 0.02697 0.00545 0.02487 49 4YY -0.04797 0.00069 -0.03150 0.05578 -0.06664 50 4ZZ 0.04927 -0.02497 -0.00287 -0.04229 0.07739 51 4XY -0.02786 -0.01115 0.03894 -0.03353 0.00760 52 4XZ 0.03553 -0.00312 0.00651 0.01513 0.02051 53 4YZ -0.00178 -0.01281 0.02541 -0.02137 -0.00340 54 8 H 1S 0.17130 -0.15908 0.01694 -0.01237 0.23257 55 2S 0.23349 0.24075 -0.34305 -0.19218 -1.01991 56 9 H 1S -0.00372 0.01958 -0.13872 0.05864 -0.41046 57 2S 0.25155 -0.28339 0.27428 0.12805 1.42757 58 10 C 1S -0.01889 -0.00992 -0.01855 0.01673 -0.00591 59 2S 0.10138 0.19911 0.22388 -0.02323 0.08347 60 2PX 0.07780 -0.02866 -0.26499 0.28404 0.00544 61 2PY -0.56154 -0.12663 0.14419 0.25665 0.23018 62 2PZ -0.07534 -0.09166 -0.27546 0.53203 0.12910 63 3S 0.65773 -0.47758 -0.28590 -1.11899 -0.68494 64 3PX -0.08196 0.15050 0.98270 -1.10545 -0.29485 65 3PY 2.48433 0.34153 -0.42440 -1.09938 -1.00386 66 3PZ 0.24044 0.19800 0.88375 -1.95541 -0.73444 67 4XX -0.02748 -0.01310 0.01384 -0.01825 0.01510 68 4YY 0.08311 0.00308 -0.00110 -0.04950 -0.01165 69 4ZZ -0.03598 0.03018 0.01938 0.02498 -0.01583 70 4XY 0.00388 -0.00924 -0.02615 0.02494 -0.03458 71 4XZ -0.05650 -0.00483 -0.00370 0.02546 -0.02207 72 4YZ 0.00904 -0.01288 -0.02393 0.02576 -0.02601 73 11 H 1S -0.12762 -0.09369 -0.19943 0.35815 -0.04080 74 2S 0.90417 0.37548 0.77120 -1.60059 -0.42244 75 12 C 1S 0.01889 -0.00999 0.01851 -0.01673 0.00591 76 2S -0.10136 0.19998 -0.22311 0.02326 -0.08349 77 2PX -0.07784 -0.02965 0.26487 -0.28404 -0.00543 78 2PY -0.56152 0.12611 0.14467 0.25669 0.23016 79 2PZ 0.07532 -0.09270 0.27508 -0.53205 -0.12909 80 3S -0.65782 -0.47870 0.28404 1.11891 0.68500 81 3PX 0.08209 0.15422 -0.98209 1.10544 0.29478 82 3PY 2.48427 -0.34008 -0.42570 -1.09950 -1.00384 83 3PZ -0.24041 0.20132 -0.88293 1.95546 0.73440 84 4XX 0.02748 -0.01305 -0.01389 0.01825 -0.01510 85 4YY -0.08311 0.00308 0.00111 0.04950 0.01166 86 4ZZ 0.03598 0.03025 -0.01926 -0.02497 0.01583 87 4XY 0.00387 0.00934 -0.02611 0.02495 -0.03458 88 4XZ 0.05650 -0.00484 0.00368 -0.02546 0.02207 89 4YZ 0.00904 0.01297 -0.02388 0.02576 -0.02601 90 13 C 1S -0.02187 -0.00096 0.01631 -0.01665 0.00911 91 2S 0.04630 -0.02424 -0.13777 0.11418 -0.29053 92 2PX -0.28758 0.08010 0.07576 -0.09677 0.11085 93 2PY -0.21477 -0.11071 -0.09650 -0.09780 -0.57576 94 2PZ -0.06442 0.10465 0.17807 0.05614 0.35279 95 3S -0.34396 0.13540 0.82550 -1.02344 0.33010 96 3PX 0.98439 -0.14586 -0.34023 0.54587 -0.21715 97 3PY 0.21356 0.37496 0.01109 0.74468 1.50872 98 3PZ 0.60273 -0.18618 -0.47173 -0.14705 -0.91287 99 4XX -0.01855 0.01980 -0.02690 -0.00545 -0.02487 100 4YY 0.04797 0.00058 0.03150 -0.05577 0.06664 101 4ZZ -0.04927 -0.02499 0.00277 0.04228 -0.07739 102 4XY -0.02785 0.01100 0.03899 -0.03354 0.00760 103 4XZ -0.03553 -0.00309 -0.00652 -0.01514 -0.02051 104 4YZ -0.00178 0.01271 0.02546 -0.02137 -0.00339 105 14 H 1S 0.00373 0.01907 0.13881 -0.05862 0.41045 106 2S -0.25161 -0.28237 -0.27545 -0.12813 -1.42753 107 15 H 1S 0.12761 -0.09444 0.19905 -0.35817 0.04082 108 2S -0.90412 0.37843 -0.76968 1.60067 0.42238 109 16 H 1S -0.17132 -0.15902 -0.01757 0.01235 -0.23256 110 2S -0.23343 0.23948 0.34402 0.19224 1.01987 61 62 63 64 65 V V V V V Eigenvalues -- 0.89386 0.93857 0.95406 0.96127 0.98968 1 1 C 1S 0.01217 -0.01921 -0.00472 0.02038 -0.00803 2 2S -0.04728 0.24692 0.32800 -0.75115 0.36486 3 2PX -0.00010 0.09889 0.01645 -0.16939 0.18194 4 2PY 0.05509 -0.47321 -0.07725 0.28737 -0.00300 5 2PZ 0.07916 -0.17103 -0.14387 -0.05579 -0.02059 6 3S 0.04481 -0.06951 -0.65847 1.44543 -1.21246 7 3PX 0.03666 -0.14520 -0.00104 0.30721 -0.44885 8 3PY -0.02391 1.18061 0.13180 -0.38963 -0.19790 9 3PZ -0.11284 0.23963 0.26611 0.10741 -0.05114 10 4XX -0.00528 0.06762 0.02823 -0.05458 0.03377 11 4YY -0.00507 0.06891 0.04701 -0.07965 0.01172 12 4ZZ 0.01419 -0.08216 -0.03760 0.03749 -0.00693 13 4XY -0.01879 0.00720 0.02639 -0.02873 0.00051 14 4XZ 0.00700 -0.04085 -0.01277 0.04529 -0.01996 15 4YZ 0.02749 -0.01566 -0.00497 0.00643 -0.00517 16 2 H 1S 0.05376 -0.27388 -0.17633 0.42349 -0.17250 17 2S -0.00392 0.65019 0.22230 -0.97676 0.53250 18 3 H 1S 0.17391 -0.50312 -0.18367 0.38931 -0.16621 19 2S -0.21096 0.98704 0.52163 -0.68188 0.33424 20 4 C 1S 0.01217 0.01921 -0.00472 0.02038 0.00803 21 2S -0.04727 -0.24695 0.32798 -0.75113 -0.36492 22 2PX -0.00011 -0.09891 0.01644 -0.16939 -0.18193 23 2PY -0.05509 -0.47321 0.07723 -0.28736 -0.00301 24 2PZ 0.07914 0.17105 -0.14387 -0.05579 0.02060 25 3S 0.04478 0.06957 -0.65847 1.44535 1.21255 26 3PX 0.03667 0.14523 -0.00102 0.30720 0.44884 27 3PY 0.02393 1.18062 -0.13172 0.38964 -0.19788 28 3PZ -0.11279 -0.23966 0.26610 0.10740 0.05113 29 4XX -0.00528 -0.06762 0.02822 -0.05458 -0.03377 30 4YY -0.00507 -0.06891 0.04701 -0.07965 -0.01173 31 4ZZ 0.01419 0.08216 -0.03760 0.03749 0.00693 32 4XY 0.01879 0.00720 -0.02638 0.02873 0.00051 33 4XZ 0.00700 0.04085 -0.01277 0.04529 0.01996 34 4YZ -0.02749 -0.01566 0.00497 -0.00643 -0.00517 35 5 H 1S 0.17390 0.50314 -0.18365 0.38929 0.16622 36 2S -0.21093 -0.98708 0.52158 -0.68185 -0.33428 37 6 H 1S 0.05376 0.27389 -0.17631 0.42348 0.17252 38 2S -0.00395 -0.65021 0.22224 -0.97674 -0.53253 39 7 C 1S 0.01372 -0.01199 0.01798 0.00516 0.02250 40 2S 0.01706 -0.12075 -0.64754 -0.21716 -0.55628 41 2PX -0.12888 0.08860 -0.09872 -0.19138 -0.09509 42 2PY -0.07205 -0.18097 0.25355 0.16339 0.13134 43 2PZ -0.11165 0.07856 -0.29119 -0.01122 -0.41614 44 3S -0.59761 1.20536 1.17907 -0.03778 1.05371 45 3PX 0.45798 -0.54093 0.20085 0.43899 0.34877 46 3PY -0.23646 0.49050 -0.39167 -0.37509 -0.08359 47 3PZ 0.34892 -0.51840 0.49388 0.19879 1.23258 48 4XX -0.01758 0.03373 -0.10477 -0.02882 -0.08749 49 4YY -0.00837 -0.06143 0.02391 0.01698 0.02122 50 4ZZ 0.02014 0.01859 -0.01129 -0.02527 -0.00025 51 4XY 0.02257 -0.00732 0.02468 0.01288 0.03680 52 4XZ 0.01813 -0.00394 0.01314 -0.01667 0.03167 53 4YZ 0.04191 -0.04570 0.07077 0.01779 0.07015 54 8 H 1S 0.10941 -0.08323 0.42231 0.03715 0.50129 55 2S -0.29895 0.14180 -0.80106 -0.07086 -1.72986 56 9 H 1S 0.05388 -0.18059 0.46100 0.15092 0.39689 57 2S -0.05647 0.37607 -0.90905 -0.40773 -0.60299 58 10 C 1S -0.01801 -0.00397 -0.00555 -0.00737 -0.00581 59 2S 0.32060 -0.30083 -0.26799 -0.47183 -0.03618 60 2PX -0.36555 0.20377 -0.05115 -0.01399 -0.10005 61 2PY -0.23515 -0.28898 0.07353 0.11722 0.05388 62 2PZ -0.46444 0.12830 -0.00851 0.07742 -0.03464 63 3S -0.38401 1.11074 0.57758 1.24042 -0.05103 64 3PX 0.81137 -1.04004 0.13746 0.10493 0.42295 65 3PY 0.22537 1.74191 -0.17775 -0.38517 -0.75650 66 3PZ 0.99178 -0.84068 0.02978 -0.01754 0.00581 67 4XX 0.01853 -0.03324 0.00504 -0.00422 0.01814 68 4YY 0.03972 0.03050 -0.02370 -0.04624 -0.00639 69 4ZZ -0.00463 -0.04434 -0.01165 -0.01043 -0.01987 70 4XY -0.08005 0.00418 -0.00440 0.00218 -0.01664 71 4XZ -0.05894 -0.03891 -0.00855 -0.00549 -0.02112 72 4YZ -0.08917 -0.00150 0.01559 -0.00756 -0.00989 73 11 H 1S -0.50516 -0.01164 0.01396 0.03123 -0.13905 74 2S 1.45498 -0.30653 -0.09859 -0.35666 0.10702 75 12 C 1S -0.01801 0.00397 -0.00555 -0.00737 0.00581 76 2S 0.32060 0.30085 -0.26798 -0.47182 0.03620 77 2PX -0.36554 -0.20378 -0.05116 -0.01401 0.10006 78 2PY 0.23517 -0.28896 -0.07354 -0.11722 0.05387 79 2PZ -0.46444 -0.12829 -0.00851 0.07741 0.03464 80 3S -0.38401 -1.11079 0.57755 1.24040 0.05101 81 3PX 0.81136 1.04011 0.13749 0.10499 -0.42299 82 3PY -0.22541 1.74184 0.17780 0.38521 -0.75648 83 3PZ 0.99178 0.84068 0.02979 -0.01750 -0.00582 84 4XX 0.01853 0.03324 0.00504 -0.00422 -0.01814 85 4YY 0.03971 -0.03050 -0.02370 -0.04624 0.00640 86 4ZZ -0.00463 0.04434 -0.01165 -0.01043 0.01987 87 4XY 0.08005 0.00418 0.00440 -0.00218 -0.01664 88 4XZ -0.05894 0.03891 -0.00855 -0.00549 0.02112 89 4YZ 0.08917 -0.00150 -0.01559 0.00756 -0.00989 90 13 C 1S 0.01372 0.01199 0.01798 0.00516 -0.02250 91 2S 0.01705 0.12076 -0.64753 -0.21717 0.55628 92 2PX -0.12888 -0.08860 -0.09873 -0.19139 0.09510 93 2PY 0.07205 -0.18095 -0.25355 -0.16338 0.13132 94 2PZ -0.11165 -0.07855 -0.29120 -0.01123 0.41614 95 3S -0.59759 -1.20535 1.17904 -0.03780 -1.05371 96 3PX 0.45799 0.54094 0.20088 0.43903 -0.34878 97 3PY 0.23645 0.49045 0.39168 0.37507 -0.08357 98 3PZ 0.34892 0.51840 0.49389 0.19884 -1.23258 99 4XX -0.01759 -0.03373 -0.10477 -0.02882 0.08749 100 4YY -0.00836 0.06143 0.02391 0.01698 -0.02123 101 4ZZ 0.02014 -0.01859 -0.01129 -0.02527 0.00025 102 4XY -0.02257 -0.00731 -0.02467 -0.01288 0.03680 103 4XZ 0.01813 0.00394 0.01313 -0.01667 -0.03167 104 4YZ -0.04191 -0.04569 -0.07077 -0.01779 0.07015 105 14 H 1S 0.05389 0.18057 0.46100 0.15093 -0.39688 106 2S -0.05649 -0.37603 -0.90906 -0.40774 0.60299 107 15 H 1S -0.50515 0.01164 0.01396 0.03122 0.13904 108 2S 1.45498 0.30654 -0.09860 -0.35664 -0.10702 109 16 H 1S 0.10941 0.08322 0.42231 0.03716 -0.50129 110 2S -0.29896 -0.14179 -0.80105 -0.07091 1.72987 66 67 68 69 70 V V V V V Eigenvalues -- 1.00751 1.05971 1.07044 1.11173 1.16085 1 1 C 1S -0.00991 0.00603 -0.00646 -0.00647 0.01320 2 2S 0.46461 0.57126 -0.22379 0.83184 0.54623 3 2PX 0.18362 -0.22037 0.14728 -0.12865 -0.04934 4 2PY -0.00630 -0.03997 0.08708 0.01368 -0.01829 5 2PZ 0.02629 -0.03297 0.13633 0.04849 0.08086 6 3S -1.67923 -0.81104 0.47531 -2.12584 -1.74229 7 3PX -0.28905 0.29608 -0.20844 -0.04657 -0.35068 8 3PY -0.59104 0.06975 -0.27633 -0.36688 -0.43308 9 3PZ 0.59531 0.10917 -0.31726 -0.07767 -1.28953 10 4XX 0.01130 -0.02484 -0.02254 0.00296 0.05667 11 4YY 0.00201 0.06639 -0.00434 0.01302 0.00434 12 4ZZ 0.03108 0.01503 -0.00860 0.04970 -0.00367 13 4XY 0.00829 -0.06338 -0.03057 0.00198 -0.04154 14 4XZ -0.07264 -0.01563 -0.09484 0.03795 0.10570 15 4YZ 0.04319 0.00791 -0.03188 -0.00153 -0.07283 16 2 H 1S -0.47923 0.01790 -0.07561 -0.00417 0.44469 17 2S 0.43840 -0.00633 0.13104 0.41159 0.36333 18 3 H 1S 0.10352 -0.00529 -0.06188 -0.06408 -0.37487 19 2S 0.37356 0.33763 -0.27992 0.34685 -0.04325 20 4 C 1S 0.00991 0.00604 -0.00646 0.00647 -0.01320 21 2S -0.46464 0.57120 -0.22365 -0.83191 -0.54622 22 2PX -0.18362 -0.22037 0.14728 0.12868 0.04934 23 2PY -0.00630 0.03997 -0.08709 0.01367 -0.01830 24 2PZ -0.02628 -0.03297 0.13633 -0.04849 -0.08086 25 3S 1.67929 -0.81092 0.47483 2.12596 1.74226 26 3PX 0.28903 0.29608 -0.20849 0.04653 0.35068 27 3PY -0.59103 -0.06974 0.27648 -0.36684 -0.43306 28 3PZ -0.59532 0.10915 -0.31723 0.07764 1.28952 29 4XX -0.01131 -0.02483 -0.02254 -0.00295 -0.05668 30 4YY -0.00201 0.06639 -0.00434 -0.01303 -0.00434 31 4ZZ -0.03108 0.01503 -0.00859 -0.04970 0.00368 32 4XY 0.00829 0.06339 0.03057 0.00198 -0.04154 33 4XZ 0.07263 -0.01563 -0.09484 -0.03796 -0.10571 34 4YZ 0.04319 -0.00791 0.03188 -0.00153 -0.07282 35 5 H 1S -0.10352 -0.00528 -0.06189 0.06407 0.37488 36 2S -0.37358 0.33759 -0.27985 -0.34690 0.04324 37 6 H 1S 0.47923 0.01791 -0.07563 0.00415 -0.44468 38 2S -0.43842 -0.00637 0.13112 -0.41159 -0.36332 39 7 C 1S 0.00815 -0.00156 0.01666 -0.01424 0.00888 40 2S 0.30896 0.74044 0.00729 0.34150 0.43932 41 2PX 0.22276 -0.04982 0.12093 0.14005 0.03308 42 2PY -0.19843 -0.02899 0.09141 0.40088 -0.14748 43 2PZ 0.05069 -0.06723 0.07525 0.01680 -0.05840 44 3S -1.32327 -2.66241 0.04787 0.94127 -3.31222 45 3PX -0.33540 0.92313 -0.09819 -0.52549 1.09300 46 3PY 0.76965 0.11168 0.76039 -1.01081 -0.27787 47 3PZ 0.08042 0.82377 0.34280 -0.67100 0.78976 48 4XX 0.04371 -0.00029 0.06858 -0.05832 -0.07572 49 4YY 0.09327 0.09453 0.09758 -0.01912 0.05358 50 4ZZ -0.08345 -0.02402 -0.15431 0.09354 0.02939 51 4XY -0.00495 -0.01123 0.02790 -0.03275 -0.06348 52 4XZ 0.00310 -0.01910 0.03991 0.08266 -0.07974 53 4YZ 0.01216 0.04656 -0.02236 -0.03244 0.04104 54 8 H 1S -0.24768 -0.20258 -0.30500 0.12093 0.00624 55 2S 0.45498 0.09012 0.01910 0.36740 0.12976 56 9 H 1S 0.21870 0.12029 0.51341 -0.28561 0.10937 57 2S 0.40637 0.42883 -0.03527 -0.57115 0.25905 58 10 C 1S 0.01447 -0.02551 -0.00004 0.01545 -0.00422 59 2S 0.60967 -0.86378 0.39282 0.52712 -0.36685 60 2PX -0.13554 -0.14631 0.13419 0.06386 -0.08161 61 2PY 0.03949 0.17965 0.18564 0.10853 0.10298 62 2PZ -0.12698 -0.00432 0.14817 0.09020 -0.23825 63 3S -2.79108 2.99839 -0.02894 -1.09822 1.41619 64 3PX 0.83019 0.54437 -0.48097 -0.90085 1.77554 65 3PY -1.40668 -1.18666 -0.84784 0.53224 -1.45138 66 3PZ 0.63253 0.20913 -0.63472 -0.78009 2.28674 67 4XX -0.00233 -0.04359 -0.00213 0.06913 -0.02044 68 4YY -0.00199 -0.08649 0.08058 0.00226 -0.02167 69 4ZZ 0.08125 0.02439 -0.04616 -0.02362 0.02139 70 4XY 0.02651 -0.04963 0.08641 -0.02727 0.01798 71 4XZ 0.02792 -0.03671 0.00626 0.05629 0.04704 72 4YZ 0.02570 -0.06046 -0.12175 -0.00684 0.03520 73 11 H 1S 0.13842 -0.18062 -0.33511 -0.12163 0.36447 74 2S 0.46941 -0.42070 -0.31887 -0.13743 0.41568 75 12 C 1S -0.01447 -0.02551 -0.00003 -0.01545 0.00422 76 2S -0.60967 -0.86375 0.39290 -0.52705 0.36685 77 2PX 0.13555 -0.14632 0.13417 -0.06384 0.08161 78 2PY 0.03947 -0.17965 -0.18566 0.10853 0.10296 79 2PZ 0.12699 -0.00434 0.14816 -0.09019 0.23826 80 3S 2.79120 2.99821 -0.02928 1.09807 -1.41617 81 3PX -0.83026 0.54449 -0.48087 0.90082 -1.77563 82 3PY -1.40654 1.18675 0.84801 0.53219 -1.45123 83 3PZ -0.63257 0.20922 -0.63465 0.78004 -2.28680 84 4XX 0.00234 -0.04359 -0.00213 -0.06913 0.02043 85 4YY 0.00199 -0.08650 0.08059 -0.00225 0.02167 86 4ZZ -0.08125 0.02440 -0.04615 0.02361 -0.02139 87 4XY 0.02651 0.04962 -0.08641 -0.02727 0.01797 88 4XZ -0.02792 -0.03670 0.00627 -0.05628 -0.04704 89 4YZ 0.02571 0.06046 0.12175 -0.00683 0.03521 90 13 C 1S -0.00815 -0.00156 0.01666 0.01424 -0.00888 91 2S -0.30892 0.74044 0.00732 -0.34154 -0.43934 92 2PX -0.22276 -0.04982 0.12095 -0.14003 -0.03309 93 2PY -0.19844 0.02902 -0.09142 0.40088 -0.14747 94 2PZ -0.05068 -0.06722 0.07524 -0.01679 0.05840 95 3S 1.32314 -2.66252 0.04782 -0.94116 3.31226 96 3PX 0.33547 0.92314 -0.09827 0.52539 -1.09301 97 3PY 0.76960 -0.11182 -0.76039 -1.01089 -0.27788 98 3PZ -0.08037 0.82379 0.34280 0.67098 -0.78976 99 4XX -0.04371 -0.00029 0.06857 0.05832 0.07572 100 4YY -0.09326 0.09453 0.09759 0.01913 -0.05357 101 4ZZ 0.08344 -0.02403 -0.15432 -0.09355 -0.02940 102 4XY -0.00496 0.01124 -0.02789 -0.03275 -0.06348 103 4XZ -0.00309 -0.01911 0.03991 -0.08266 0.07975 104 4YZ 0.01216 -0.04656 0.02235 -0.03244 0.04103 105 14 H 1S -0.21865 0.12031 0.51342 0.28565 -0.10935 106 2S -0.40636 0.42889 -0.03529 0.57113 -0.25904 107 15 H 1S -0.13845 -0.18059 -0.33509 0.12162 -0.36448 108 2S -0.46944 -0.42067 -0.31883 0.13743 -0.41571 109 16 H 1S 0.24765 -0.20260 -0.30500 -0.12094 -0.00625 110 2S -0.45496 0.09014 0.01912 -0.36741 -0.12976 71 72 73 74 75 V V V V V Eigenvalues -- 1.23220 1.28852 1.38670 1.39796 1.49552 1 1 C 1S -0.00352 0.06208 -0.02464 0.00896 0.00618 2 2S -0.36194 0.86477 -0.49792 0.14860 -0.03408 3 2PX 0.07113 -0.17399 0.18874 -0.00828 0.11615 4 2PY -0.11675 -0.00506 0.08739 0.02900 -0.00103 5 2PZ 0.02293 0.11564 0.07811 -0.01178 0.04620 6 3S 1.50098 -1.94288 1.34837 -0.26215 -0.05869 7 3PX -0.07241 0.38501 -0.87097 0.09875 -0.08428 8 3PY 1.04313 0.50045 0.01119 -0.01159 0.04545 9 3PZ -0.29324 -0.27149 -1.29822 -0.02588 -0.10864 10 4XX 0.03527 0.00623 0.06532 -0.00069 -0.02658 11 4YY 0.00432 0.04508 0.00472 0.03275 -0.03249 12 4ZZ -0.05457 0.08403 -0.11525 -0.03544 0.09698 13 4XY 0.03603 0.16914 -0.02091 -0.13992 -0.18298 14 4XZ 0.01500 -0.01855 0.01763 -0.08999 -0.17979 15 4YZ -0.01605 -0.07143 -0.08146 0.03885 -0.02675 16 2 H 1S 0.03329 0.25145 0.19783 0.03442 -0.03344 17 2S 0.20402 0.44839 0.29742 0.03012 0.13733 18 3 H 1S -0.08701 0.27067 -0.40812 0.02409 0.04053 19 2S -0.01723 0.23940 -0.52926 0.04757 -0.09209 20 4 C 1S 0.00352 0.06208 0.02464 0.00897 0.00618 21 2S 0.36199 0.86476 0.49784 0.14880 -0.03407 22 2PX -0.07114 -0.17398 -0.18874 -0.00835 0.11615 23 2PY -0.11675 0.00507 0.08740 -0.02896 0.00103 24 2PZ -0.02292 0.11564 -0.07811 -0.01181 0.04621 25 3S -1.50106 -1.94282 -1.34823 -0.26273 -0.05877 26 3PX 0.07245 0.38500 0.87094 0.09912 -0.08427 27 3PY 1.04313 -0.50052 0.01120 0.01161 -0.04544 28 3PZ 0.29321 -0.27155 1.29824 -0.02532 -0.10866 29 4XX -0.03527 0.00623 -0.06533 -0.00072 -0.02657 30 4YY -0.00432 0.04509 -0.00474 0.03274 -0.03249 31 4ZZ 0.05458 0.08403 0.11526 -0.03539 0.09698 32 4XY 0.03603 -0.16914 -0.02099 0.13992 0.18298 33 4XZ -0.01500 -0.01855 -0.01759 -0.09001 -0.17979 34 4YZ -0.01605 0.07144 -0.08144 -0.03888 0.02675 35 5 H 1S 0.08702 0.27066 0.40811 0.02426 0.04054 36 2S 0.01723 0.23938 0.52925 0.04780 -0.09209 37 6 H 1S -0.03328 0.25147 -0.19784 0.03433 -0.03344 38 2S -0.20399 0.44839 -0.29746 0.02999 0.13734 39 7 C 1S -0.01247 -0.06572 0.03069 -0.01869 -0.00527 40 2S -0.70223 -0.99450 0.32011 -0.19695 -0.19605 41 2PX -0.02254 -0.10842 -0.08738 -0.07000 0.02382 42 2PY -0.03048 -0.08097 -0.03428 -0.00498 0.03238 43 2PZ 0.04396 0.08081 -0.05983 0.10466 0.04868 44 3S 1.75514 2.96361 0.08306 0.62772 0.54838 45 3PX -0.17618 0.28672 -0.22991 0.08045 -0.00953 46 3PY -0.47045 0.69307 1.00154 0.31633 0.19806 47 3PZ -0.64554 -0.24719 0.37153 0.13591 0.04920 48 4XX 0.01473 -0.00076 -0.01381 -0.25464 0.05241 49 4YY -0.09977 -0.02672 0.14235 0.07057 -0.06336 50 4ZZ 0.02064 -0.10363 -0.05682 0.14536 0.00566 51 4XY -0.03517 -0.05701 0.15434 0.12765 -0.09013 52 4XZ -0.02178 -0.03772 0.06015 0.00233 0.04372 53 4YZ -0.00758 0.02159 -0.22120 -0.21874 0.14733 54 8 H 1S 0.24786 -0.34829 -0.13795 -0.24531 -0.12740 55 2S -0.25762 -0.31181 0.03783 -0.09535 -0.13635 56 9 H 1S -0.28312 -0.17466 0.19792 0.03211 0.07214 57 2S -0.42568 -0.15039 0.39237 -0.02032 -0.04669 58 10 C 1S 0.03636 0.01107 0.03766 0.00122 0.00195 59 2S 0.90671 0.12996 0.78146 0.06524 0.04375 60 2PX 0.05167 -0.04235 0.04479 -0.02058 0.13552 61 2PY 0.01522 0.04214 0.01518 0.05943 0.03205 62 2PZ -0.09676 0.07420 0.07153 0.03803 -0.01051 63 3S -2.97821 -0.94000 -3.62763 -0.04239 -0.11516 64 3PX 0.18205 -0.55787 -0.98093 -0.16767 -0.19979 65 3PY 0.32602 -0.02591 -1.84553 -0.26367 -0.10013 66 3PZ 1.06384 -0.63310 -1.21205 -0.29890 -0.20549 67 4XX 0.01000 -0.05110 0.17536 0.27443 -0.33528 68 4YY 0.02259 0.04857 0.00018 0.00932 0.05136 69 4ZZ 0.06841 0.04690 -0.14718 -0.27666 0.27035 70 4XY 0.03923 0.06889 0.03963 -0.17810 -0.34668 71 4XZ 0.07622 0.04102 0.06976 0.01921 -0.07810 72 4YZ 0.04205 0.02711 -0.03700 0.25003 0.21113 73 11 H 1S 0.53070 -0.14679 -0.25800 -0.12315 -0.01430 74 2S 0.74365 -0.29081 -0.38460 -0.16426 -0.16626 75 12 C 1S -0.03636 0.01107 -0.03766 0.00120 0.00195 76 2S -0.90672 0.12994 -0.78152 0.06494 0.04376 77 2PX -0.05167 -0.04235 -0.04478 -0.02060 0.13552 78 2PY 0.01521 -0.04214 0.01520 -0.05942 -0.03206 79 2PZ 0.09677 0.07419 -0.07154 0.03801 -0.01050 80 3S 2.97823 -0.93988 3.62775 -0.04102 -0.11524 81 3PX -0.18205 -0.55777 0.98095 -0.16733 -0.19983 82 3PY 0.32607 0.02588 -1.84567 0.26291 0.10013 83 3PZ -1.06387 -0.63292 1.21218 -0.29850 -0.20554 84 4XX -0.01000 -0.05111 -0.17546 0.27437 -0.33526 85 4YY -0.02259 0.04857 -0.00019 0.00931 0.05134 86 4ZZ -0.06840 0.04691 0.14729 -0.27660 0.27035 87 4XY 0.03923 -0.06888 0.03958 0.17810 0.34670 88 4XZ -0.07622 0.04102 -0.06977 0.01917 -0.07811 89 4YZ 0.04206 -0.02712 -0.03691 -0.25004 -0.21112 90 13 C 1S 0.01247 -0.06573 -0.03069 -0.01870 -0.00527 91 2S 0.70220 -0.99452 -0.31998 -0.19709 -0.19607 92 2PX 0.02253 -0.10842 0.08742 -0.06997 0.02382 93 2PY -0.03048 0.08098 -0.03428 0.00497 -0.03238 94 2PZ -0.04396 0.08081 0.05978 0.10468 0.04868 95 3S -1.75507 2.96355 -0.08348 0.62782 0.54850 96 3PX 0.17618 0.28674 0.22992 0.08050 -0.00955 97 3PY -0.47050 -0.69302 1.00167 -0.31597 -0.19810 98 3PZ 0.64555 -0.24722 -0.37155 0.13573 0.04918 99 4XX -0.01473 -0.00075 0.01392 -0.25464 0.05242 100 4YY 0.09977 -0.02673 -0.14238 0.07052 -0.06337 101 4ZZ -0.02065 -0.10363 0.05676 0.14538 0.00566 102 4XY -0.03516 0.05701 0.15438 -0.12757 0.09013 103 4XZ 0.02177 -0.03772 -0.06016 0.00232 0.04371 104 4YZ -0.00758 -0.02159 -0.22128 0.21864 -0.14733 105 14 H 1S 0.28312 -0.17468 -0.19792 0.03203 0.07214 106 2S 0.42568 -0.15040 -0.39233 -0.02048 -0.04669 107 15 H 1S -0.53071 -0.14675 0.25805 -0.12306 -0.01430 108 2S -0.74367 -0.29075 0.38466 -0.16412 -0.16628 109 16 H 1S -0.24788 -0.34828 0.13806 -0.24527 -0.12741 110 2S 0.25761 -0.31180 -0.03777 -0.09536 -0.13635 76 77 78 79 80 V V V V V Eigenvalues -- 1.52971 1.60928 1.61228 1.73961 1.76501 1 1 C 1S 0.01768 0.00786 0.00574 0.00405 -0.06200 2 2S 0.30114 0.12747 0.01394 0.13297 -0.56588 3 2PX 0.06224 -0.05614 -0.00690 -0.04765 0.00574 4 2PY -0.04519 0.01388 0.02438 -0.01072 0.08419 5 2PZ -0.03532 -0.10826 -0.02029 0.03976 -0.04043 6 3S -0.72331 -0.49451 -0.06386 -0.21749 2.51940 7 3PX 0.12911 0.40753 -0.01674 0.09779 -0.27288 8 3PY 0.28731 -0.18867 -0.02341 0.08025 0.41803 9 3PZ -0.04270 0.91928 -0.06161 0.02025 0.73299 10 4XX 0.17785 -0.06000 0.34352 -0.01850 0.02017 11 4YY -0.01102 0.00964 -0.00469 0.04326 0.03805 12 4ZZ -0.13991 0.05704 -0.32265 -0.04986 -0.11748 13 4XY -0.48209 -0.00713 0.12743 -0.06540 0.02716 14 4XZ 0.02406 -0.06076 0.42791 -0.05427 0.08161 15 4YZ 0.21885 0.05986 0.15196 -0.05079 0.05199 16 2 H 1S 0.07275 -0.12133 0.07058 0.01471 -0.27837 17 2S 0.13847 -0.35007 -0.01925 0.00087 -0.38231 18 3 H 1S 0.03935 0.16587 -0.01734 0.08652 -0.08669 19 2S 0.16549 0.32968 0.03752 0.04649 0.04826 20 4 C 1S 0.01768 -0.00786 0.00573 0.00406 0.06200 21 2S 0.30114 -0.12749 0.01374 0.13303 0.56587 22 2PX 0.06224 0.05615 -0.00683 -0.04765 -0.00574 23 2PY 0.04520 0.01391 -0.02436 0.01072 0.08419 24 2PZ -0.03533 0.10829 -0.02016 0.03977 0.04042 25 3S -0.72327 0.49458 -0.06310 -0.21780 -2.51939 26 3PX 0.12915 -0.40752 -0.01726 0.09781 0.27288 27 3PY -0.28737 -0.18870 0.02316 -0.08019 0.41802 28 3PZ -0.04265 -0.91921 -0.06270 0.02015 -0.73301 29 4XX 0.17786 0.05960 0.34360 -0.01850 -0.02017 30 4YY -0.01104 -0.00963 -0.00470 0.04326 -0.03805 31 4ZZ -0.13990 -0.05666 -0.32272 -0.04985 0.11748 32 4XY 0.48208 -0.00698 -0.12744 0.06540 0.02714 33 4XZ 0.02405 0.06025 0.42798 -0.05427 -0.08158 34 4YZ -0.21886 0.06004 -0.15191 0.05080 0.05198 35 5 H 1S 0.03936 -0.16584 -0.01755 0.08653 0.08668 36 2S 0.16551 -0.32973 0.03711 0.04647 -0.04826 37 6 H 1S 0.07274 0.12125 0.07071 0.01474 0.27837 38 2S 0.13845 0.35009 -0.01885 0.00091 0.38230 39 7 C 1S -0.02919 -0.00650 0.00171 -0.01178 0.05772 40 2S -0.42408 -0.13437 0.00168 -0.00773 0.88490 41 2PX -0.06086 -0.03566 0.00679 -0.02692 0.18988 42 2PY 0.04975 -0.08882 -0.04344 0.12754 0.16224 43 2PZ 0.02174 0.11728 -0.01320 0.02877 0.09666 44 3S 1.23658 -0.67194 -0.16421 0.19932 -4.13251 45 3PX 0.16397 0.25846 0.19088 -0.02634 0.03497 46 3PY -0.18879 -0.28436 0.38154 -0.65744 -2.18526 47 3PZ -0.28953 -0.07636 0.36451 -0.32372 -0.08110 48 4XX 0.01777 -0.35605 0.02442 0.16868 0.09795 49 4YY -0.03958 0.05811 0.02488 0.03550 -0.11283 50 4ZZ -0.03641 0.29602 -0.07096 -0.19453 0.01146 51 4XY -0.11455 0.12025 0.01350 0.42389 0.35341 52 4XZ -0.01361 -0.11029 0.07464 0.38361 0.25780 53 4YZ 0.02140 -0.21599 -0.05793 0.04938 -0.00896 54 8 H 1S -0.04160 0.00671 -0.12766 -0.04546 0.38296 55 2S -0.01948 0.00194 -0.13823 0.25808 0.66878 56 9 H 1S -0.13744 -0.04419 0.10810 -0.13259 0.06530 57 2S -0.31992 -0.04761 0.16871 -0.33232 -0.42338 58 10 C 1S 0.00405 -0.00573 -0.00640 -0.00300 -0.04197 59 2S 0.03564 -0.27380 0.00809 -0.30486 -0.53699 60 2PX -0.02795 -0.14421 0.09610 -0.05214 -0.00970 61 2PY 0.00635 -0.07331 0.07274 -0.20770 0.12600 62 2PZ -0.00981 -0.00240 0.00460 -0.05384 -0.07655 63 3S -0.42261 1.00430 0.44512 -0.09418 4.63416 64 3PX -0.15106 0.91108 -0.13420 0.20888 2.06766 65 3PY 0.19857 0.29884 -0.44835 0.70918 1.61141 66 3PZ -0.00622 1.15249 -0.16802 0.29617 2.48263 67 4XX -0.00219 0.32584 -0.14499 -0.13265 -0.03421 68 4YY 0.00430 -0.02790 0.05580 0.21098 0.06658 69 4ZZ -0.01352 -0.27359 0.02448 -0.11434 0.00275 70 4XY 0.16459 0.00091 -0.20150 0.08981 -0.04024 71 4XZ 0.07874 -0.01113 0.01408 0.03876 -0.09552 72 4YZ -0.12731 0.14410 0.05836 0.06852 -0.06208 73 11 H 1S 0.02582 0.23135 -0.06503 0.11433 0.45636 74 2S 0.01397 0.44041 -0.22991 0.23269 0.89955 75 12 C 1S 0.00405 0.00574 -0.00639 -0.00299 0.04197 76 2S 0.03561 0.27380 0.00841 -0.30481 0.53701 77 2PX -0.02795 0.14409 0.09627 -0.05213 0.00970 78 2PY -0.00635 -0.07323 -0.07283 0.20772 0.12598 79 2PZ -0.00981 0.00239 0.00460 -0.05383 0.07655 80 3S -0.42239 -1.00485 0.44400 -0.09462 -4.63414 81 3PX -0.15100 -0.91091 -0.13521 0.20865 -2.06761 82 3PY -0.19871 0.29834 0.44871 -0.70905 1.61158 83 3PZ -0.00611 -1.15229 -0.16933 0.29593 -2.48265 84 4XX -0.00221 -0.32567 -0.14536 -0.13265 0.03421 85 4YY 0.00431 0.02783 0.05582 0.21099 -0.06659 86 4ZZ -0.01351 0.27356 0.02480 -0.11434 -0.00274 87 4XY -0.16458 0.00069 0.20151 -0.08980 -0.04024 88 4XZ 0.07874 0.01112 0.01410 0.03877 0.09554 89 4YZ 0.12730 0.14417 -0.05819 -0.06852 -0.06208 90 13 C 1S -0.02919 0.00650 0.00172 -0.01179 -0.05772 91 2S -0.42409 0.13436 0.00187 -0.00782 -0.88492 92 2PX -0.06085 0.03565 0.00683 -0.02694 -0.18987 93 2PY -0.04976 -0.08887 0.04333 -0.12752 0.16226 94 2PZ 0.02175 -0.11727 -0.01334 0.02876 -0.09666 95 3S 1.23657 0.67217 -0.16355 0.19973 4.13255 96 3PX 0.16399 -0.25870 0.19056 -0.02631 -0.03506 97 3PY 0.18890 -0.28389 -0.38184 0.65723 -2.18530 98 3PZ -0.28958 0.07591 0.36461 -0.32371 0.08110 99 4XX 0.01777 0.35603 0.02484 0.16864 -0.09795 100 4YY -0.03960 -0.05815 0.02481 0.03555 0.11281 101 4ZZ -0.03640 -0.29594 -0.07132 -0.19453 -0.01144 102 4XY 0.11456 0.12025 -0.01337 -0.42387 0.35348 103 4XZ -0.01361 0.11019 0.07478 0.38358 -0.25782 104 4YZ -0.02142 -0.21607 0.05768 -0.04940 -0.00894 105 14 H 1S -0.13746 0.04406 0.10815 -0.13260 -0.06531 106 2S -0.31996 0.04740 0.16876 -0.33228 0.42339 107 15 H 1S 0.02585 -0.23127 -0.06530 0.11429 -0.45638 108 2S 0.01402 -0.44013 -0.23041 0.23261 -0.89957 109 16 H 1S -0.04159 -0.00655 -0.12764 -0.04550 -0.38296 110 2S -0.01946 -0.00178 -0.13822 0.25802 -0.66880 81 82 83 84 85 V V V V V Eigenvalues -- 1.82972 1.92169 1.93227 1.96108 1.97577 1 1 C 1S -0.02513 0.06527 0.00702 0.03703 -0.00638 2 2S -0.29022 0.84927 0.03386 0.52184 0.05929 3 2PX 0.04203 -0.11958 -0.02240 -0.05545 -0.01504 4 2PY -0.06003 -0.07663 0.03072 -0.04600 -0.12678 5 2PZ -0.01253 0.03384 -0.00807 0.09013 0.02173 6 3S 0.68641 -3.15885 -0.10208 -1.86010 -0.12838 7 3PX -0.01981 0.76874 -0.01959 0.03714 0.18900 8 3PY -0.16819 -0.62667 0.02466 -0.35215 0.11146 9 3PZ 0.01167 0.18182 0.04771 -1.08097 -0.07200 10 4XX -0.32895 0.21555 0.10004 -0.28575 -0.43901 11 4YY 0.08532 -0.03873 -0.02715 -0.02572 0.23304 12 4ZZ 0.19790 -0.16469 -0.06207 0.30905 0.10258 13 4XY -0.03979 -0.05388 0.06804 -0.12964 -0.10252 14 4XZ 0.24079 0.32024 -0.23319 -0.42085 0.25322 15 4YZ 0.00554 0.15301 -0.02309 -0.19368 0.00429 16 2 H 1S -0.21983 0.11470 0.11557 0.30834 -0.14293 17 2S -0.14836 0.02699 0.01163 0.45896 0.05494 18 3 H 1S -0.19871 0.31178 0.09258 -0.05766 -0.10039 19 2S -0.16261 0.28643 0.00806 -0.25359 0.00989 20 4 C 1S -0.02514 -0.06527 0.00700 -0.03703 -0.00637 21 2S -0.29026 -0.84928 0.03360 -0.52184 0.05938 22 2PX 0.04203 0.11958 -0.02237 0.05545 -0.01505 23 2PY 0.06003 -0.07662 -0.03074 -0.04599 0.12679 24 2PZ -0.01253 -0.03383 -0.00808 -0.09013 0.02174 25 3S 0.68657 3.15890 -0.10114 1.86011 -0.12873 26 3PX -0.01983 -0.76874 -0.01982 -0.03714 0.18906 27 3PY 0.16817 -0.62665 -0.02485 -0.35213 -0.11141 28 3PZ 0.01169 -0.18183 0.04767 1.08098 -0.07207 29 4XX -0.32895 -0.21564 0.09998 0.28572 -0.43900 30 4YY 0.08532 0.03876 -0.02714 0.02573 0.23303 31 4ZZ 0.19790 0.16474 -0.06202 -0.30904 0.10258 32 4XY 0.03980 -0.05385 -0.06806 -0.12963 0.10255 33 4XZ 0.24080 -0.32014 -0.23328 0.42085 0.25322 34 4YZ -0.00555 0.15302 0.02314 -0.19370 -0.00430 35 5 H 1S -0.19872 -0.31183 0.09249 0.05764 -0.10037 36 2S -0.16261 -0.28644 0.00798 0.25359 0.00989 37 6 H 1S -0.21984 -0.11476 0.11553 -0.30835 -0.14290 38 2S -0.14838 -0.02699 0.01162 -0.45896 0.05498 39 7 C 1S -0.01054 -0.05469 0.00084 -0.02370 -0.01221 40 2S -0.05528 -0.83583 -0.20452 -0.40071 -0.46182 41 2PX 0.04895 -0.10972 0.17400 -0.03923 0.00869 42 2PY -0.06857 -0.13021 -0.14442 -0.01859 -0.03745 43 2PZ 0.03116 0.01198 0.12954 0.05555 0.10672 44 3S 0.05644 2.36955 -0.11010 1.04495 1.02679 45 3PX -0.03979 0.23187 -0.17043 0.15345 -0.00809 46 3PY -0.06775 0.56184 -0.24902 0.04956 0.35160 47 3PZ 0.16015 -0.35155 -0.32120 -0.34474 -0.19491 48 4XX -0.21064 0.08989 -0.04365 0.14757 0.13420 49 4YY 0.18332 0.21324 0.06746 0.02598 -0.17110 50 4ZZ -0.04747 -0.26991 -0.13452 -0.13741 0.04979 51 4XY -0.21324 0.26900 -0.05771 0.31059 0.01108 52 4XZ 0.17381 0.13958 0.25437 0.10642 0.05158 53 4YZ 0.16480 -0.05609 -0.24041 0.02686 -0.07183 54 8 H 1S -0.07486 -0.16799 0.20244 -0.09139 -0.13231 55 2S -0.09297 -0.19651 0.10476 0.10382 -0.11130 56 9 H 1S -0.16973 -0.26291 -0.09403 -0.09575 0.12117 57 2S -0.05278 -0.03039 -0.13071 -0.12466 -0.04214 58 10 C 1S -0.01779 -0.00333 -0.01164 0.00148 0.01719 59 2S -0.15359 -0.11573 -0.15311 0.03750 0.04308 60 2PX -0.04812 -0.03722 -0.06652 0.02335 0.02592 61 2PY -0.02096 -0.03015 0.10224 0.00495 0.04750 62 2PZ -0.06132 -0.01193 -0.04144 0.01331 0.07629 63 3S 0.45912 -0.25578 0.11811 -0.03317 -0.66485 64 3PX 0.01491 -0.37861 0.28443 -0.07587 -0.08771 65 3PY -0.17634 0.67589 -0.00268 0.67877 0.15567 66 3PZ -0.09195 -0.31756 0.35232 0.16980 -0.03982 67 4XX -0.04903 0.02308 0.04922 -0.00460 0.08285 68 4YY 0.06641 0.05645 -0.20334 0.07767 0.03439 69 4ZZ -0.08442 -0.04197 0.11550 -0.01111 -0.11655 70 4XY 0.02597 0.09078 -0.24237 0.04107 -0.21840 71 4XZ 0.39901 0.00396 0.25612 -0.09004 -0.25565 72 4YZ 0.11502 0.02411 -0.30245 -0.02058 -0.28280 73 11 H 1S -0.28981 -0.02405 0.15588 0.13931 0.41439 74 2S -0.09908 0.02154 0.11225 0.19014 -0.04034 75 12 C 1S -0.01779 0.00333 -0.01164 -0.00148 0.01719 76 2S -0.15361 0.11579 -0.15307 -0.03750 0.04306 77 2PX -0.04812 0.03725 -0.06651 -0.02335 0.02591 78 2PY 0.02095 -0.03013 -0.10225 0.00496 -0.04750 79 2PZ -0.06132 0.01195 -0.04143 -0.01331 0.07628 80 3S 0.45932 0.25567 0.11817 0.03315 -0.66485 81 3PX 0.01501 0.37854 0.28454 0.07590 -0.08777 82 3PY 0.17627 0.67587 0.00289 0.67876 -0.15582 83 3PZ -0.09183 0.31744 0.35241 -0.16980 -0.03985 84 4XX -0.04903 -0.02308 0.04923 0.00460 0.08286 85 4YY 0.06642 -0.05640 -0.20338 -0.07766 0.03438 86 4ZZ -0.08442 0.04193 0.11551 0.01109 -0.11655 87 4XY -0.02596 0.09073 0.24238 0.04108 0.21839 88 4XZ 0.39900 -0.00405 0.25612 0.09002 -0.25563 89 4YZ -0.11504 0.02404 0.30245 -0.02058 0.28280 90 13 C 1S -0.01053 0.05469 0.00086 0.02370 -0.01221 91 2S -0.05524 0.83586 -0.20427 0.40070 -0.46194 92 2PX 0.04896 0.10966 0.17404 0.03923 0.00868 93 2PY 0.06856 -0.13025 0.14437 -0.01859 0.03747 94 2PZ 0.03117 -0.01201 0.12954 -0.05554 0.10673 95 3S 0.05626 -2.36946 -0.11083 -1.04494 1.02715 96 3PX -0.03979 -0.23180 -0.17049 -0.15345 -0.00809 97 3PY 0.06784 0.56172 0.24919 0.04953 -0.35165 98 3PZ 0.16016 0.35164 -0.32108 0.34475 -0.19497 99 4XX -0.21063 -0.08983 -0.04367 -0.14753 0.13420 100 4YY 0.18330 -0.21329 0.06737 -0.02602 -0.17105 101 4ZZ -0.04747 0.26994 -0.13442 0.13741 0.04976 102 4XY 0.21324 0.26896 0.05779 0.31060 -0.01113 103 4XZ 0.17382 -0.13966 0.25433 -0.10641 0.05162 104 4YZ -0.16481 -0.05614 0.24039 0.02687 0.07181 105 14 H 1S -0.16973 0.26296 -0.09393 0.09577 0.12111 106 2S -0.05280 0.03044 -0.13069 0.12467 -0.04215 107 15 H 1S -0.28978 0.02404 0.15589 -0.13929 0.41439 108 2S -0.09904 -0.02158 0.11224 -0.19015 -0.04032 109 16 H 1S -0.07485 0.16793 0.20249 0.09138 -0.13235 110 2S -0.09295 0.19647 0.10482 -0.10383 -0.11132 86 87 88 89 90 V V V V V Eigenvalues -- 1.99286 2.03561 2.05345 2.09033 2.13053 1 1 C 1S -0.00433 -0.00086 0.03088 -0.00603 -0.03281 2 2S 0.02382 0.03701 0.50159 -0.40699 -0.16507 3 2PX 0.03170 -0.05423 -0.06671 0.00410 -0.04214 4 2PY -0.04095 -0.01397 -0.02519 -0.27911 0.00475 5 2PZ 0.08325 -0.16414 0.01030 -0.00119 -0.04071 6 3S -0.03478 -0.05027 -1.82476 0.12710 1.07772 7 3PX 0.07814 -0.05551 0.26309 -0.07827 0.13862 8 3PY 0.04252 0.00889 -0.42842 0.49933 0.23906 9 3PZ -0.01335 -0.30742 0.03269 0.00267 0.43615 10 4XX -0.12505 -0.22660 0.08298 -0.16572 -0.26561 11 4YY 0.04565 0.00829 -0.02992 0.57898 0.02033 12 4ZZ 0.05578 0.21359 -0.08042 -0.54414 0.19764 13 4XY -0.16301 0.15436 -0.05039 0.05319 0.07242 14 4XZ 0.20679 -0.12812 0.02352 -0.17975 0.05279 15 4YZ -0.15280 0.59881 0.05586 0.00353 0.03695 16 2 H 1S -0.23734 0.42424 0.10865 0.25053 -0.20026 17 2S 0.08555 -0.00614 0.07922 -0.03477 -0.18974 18 3 H 1S 0.06879 -0.52706 0.14103 0.21728 -0.11475 19 2S -0.05311 0.03820 0.18323 -0.04221 0.06832 20 4 C 1S -0.00433 -0.00086 -0.03088 -0.00603 0.03281 21 2S 0.02382 0.03701 -0.50159 -0.40701 0.16508 22 2PX 0.03170 -0.05422 0.06671 0.00411 0.04214 23 2PY 0.04095 0.01397 -0.02520 0.27910 0.00474 24 2PZ 0.08325 -0.16414 -0.01029 -0.00119 0.04071 25 3S -0.03479 -0.05028 1.82479 0.12714 -1.07772 26 3PX 0.07815 -0.05553 -0.26311 -0.07830 -0.13861 27 3PY -0.04252 -0.00891 -0.42840 -0.49935 0.23909 28 3PZ -0.01335 -0.30744 -0.03266 0.00266 -0.43615 29 4XX -0.12503 -0.22659 -0.08294 -0.16572 0.26563 30 4YY 0.04565 0.00828 0.02990 0.57899 -0.02036 31 4ZZ 0.05577 0.21360 0.08041 -0.54414 -0.19762 32 4XY 0.16302 -0.15435 -0.05039 -0.05318 0.07242 33 4XZ 0.20680 -0.12813 -0.02354 -0.17976 -0.05277 34 4YZ 0.15279 -0.59880 0.05588 -0.00354 0.03696 35 5 H 1S 0.06879 -0.52705 -0.14101 0.21727 0.11475 36 2S -0.05311 0.03819 -0.18323 -0.04222 -0.06832 37 6 H 1S -0.23734 0.42425 -0.10865 0.25053 0.20023 38 2S 0.08555 -0.00613 -0.07923 -0.03477 0.18974 39 7 C 1S -0.00229 0.00213 0.00709 0.00247 0.01767 40 2S -0.12706 -0.01981 -0.00098 0.08312 0.20578 41 2PX -0.07103 -0.04174 -0.07194 -0.01366 0.07525 42 2PY -0.06107 -0.00963 0.09850 0.02810 -0.02825 43 2PZ -0.07410 -0.03345 -0.04818 -0.03082 -0.02394 44 3S 0.42084 0.05348 0.18055 -0.14236 -1.26043 45 3PX 0.03443 0.10251 0.22193 0.06828 -0.07684 46 3PY 0.07727 0.08420 0.57735 -0.14860 -0.98526 47 3PZ -0.19452 -0.01106 0.00399 -0.00339 -0.25910 48 4XX 0.10580 0.09742 0.38000 -0.00885 0.08245 49 4YY 0.21416 0.04355 -0.42124 -0.01745 0.22020 50 4ZZ -0.28827 -0.12438 0.06362 0.02366 -0.34681 51 4XY 0.21509 0.10190 0.05370 -0.04861 -0.08650 52 4XZ -0.09924 -0.04808 -0.35610 -0.07930 -0.12359 53 4YZ -0.21551 -0.10550 -0.32336 -0.00354 -0.29391 54 8 H 1S 0.26549 0.08129 0.10232 0.05733 0.60632 55 2S -0.07170 -0.00183 -0.05118 0.01027 0.09292 56 9 H 1S -0.16019 0.00154 0.43886 -0.03216 -0.21759 57 2S 0.00476 0.02737 0.06634 -0.00538 -0.22000 58 10 C 1S 0.00810 0.00169 0.02075 -0.00204 -0.00991 59 2S 0.30132 0.10610 0.24064 0.04854 -0.48374 60 2PX 0.01015 0.02402 0.02234 0.01184 -0.06762 61 2PY 0.14308 0.01709 0.06689 -0.00640 -0.17579 62 2PZ -0.03733 -0.02612 0.03728 -0.02638 -0.12841 63 3S -0.40741 -0.07473 -1.63470 0.08725 1.93212 64 3PX -0.19584 -0.10802 -0.25962 -0.04203 0.84446 65 3PY -0.15959 -0.07729 -1.07107 -0.03319 0.65794 66 3PZ -0.10680 -0.02189 -0.35616 0.03489 0.75030 67 4XX 0.05199 -0.06838 0.02177 -0.08695 0.10212 68 4YY -0.33605 -0.02567 -0.04215 -0.00248 -0.21056 69 4ZZ 0.38842 0.09337 0.00073 0.08009 0.11858 70 4XY 0.04999 0.01184 0.01960 0.05922 0.29801 71 4XZ 0.00590 0.01046 -0.22599 0.06741 0.20671 72 4YZ 0.14675 0.06422 -0.16305 0.07210 -0.18553 73 11 H 1S -0.21061 -0.07757 0.12874 -0.10934 -0.07716 74 2S 0.02960 0.00073 -0.26777 0.02332 0.32821 75 12 C 1S 0.00810 0.00168 -0.02075 -0.00204 0.00991 76 2S 0.30131 0.10609 -0.24066 0.04856 0.48373 77 2PX 0.01014 0.02401 -0.02234 0.01184 0.06761 78 2PY -0.14307 -0.01709 0.06690 0.00640 -0.17579 79 2PZ -0.03733 -0.02612 -0.03729 -0.02638 0.12841 80 3S -0.40735 -0.07468 1.63477 0.08720 -1.93210 81 3PX -0.19583 -0.10803 0.25959 -0.04206 -0.84442 82 3PY 0.15955 0.07723 -1.07107 0.03321 0.65799 83 3PZ -0.10680 -0.02187 0.35617 0.03487 -0.75029 84 4XX 0.05198 -0.06838 -0.02177 -0.08696 -0.10210 85 4YY -0.33604 -0.02566 0.04216 -0.00247 0.21055 86 4ZZ 0.38842 0.09337 -0.00074 0.08009 -0.11859 87 4XY -0.05001 -0.01184 0.01960 -0.05920 0.29803 88 4XZ 0.00590 0.01046 0.22600 0.06740 -0.20672 89 4YZ -0.14677 -0.06422 -0.16306 -0.07211 -0.18552 90 13 C 1S -0.00229 0.00213 -0.00709 0.00247 -0.01767 91 2S -0.12708 -0.01982 0.00101 0.08313 -0.20578 92 2PX -0.07103 -0.04174 0.07195 -0.01366 -0.07525 93 2PY 0.06108 0.00964 0.09850 -0.02810 -0.02825 94 2PZ -0.07410 -0.03345 0.04818 -0.03081 0.02394 95 3S 0.42090 0.05353 -0.18067 -0.14235 1.26042 96 3PX 0.03442 0.10251 -0.22192 0.06828 0.07679 97 3PY -0.07727 -0.08418 0.57738 0.14857 -0.98527 98 3PZ -0.19452 -0.01108 -0.00396 -0.00337 0.25909 99 4XX 0.10577 0.09739 -0.38000 -0.00886 -0.08246 100 4YY 0.21420 0.04358 0.42124 -0.01747 -0.22020 101 4ZZ -0.28828 -0.12439 -0.06362 0.02368 0.34681 102 4XY -0.21508 -0.10191 0.05375 0.04861 -0.08651 103 4XZ -0.09922 -0.04805 0.35609 -0.07930 0.12357 104 4YZ 0.21551 0.10549 -0.32338 0.00352 -0.29391 105 14 H 1S -0.16021 0.00152 -0.43886 -0.03216 0.21760 106 2S 0.00475 0.02736 -0.06633 -0.00537 0.22000 107 15 H 1S -0.21062 -0.07758 -0.12875 -0.10933 0.07716 108 2S 0.02960 0.00075 0.26777 0.02331 -0.32821 109 16 H 1S 0.26549 0.08127 -0.10232 0.05731 -0.60632 110 2S -0.07170 -0.00183 0.05119 0.01027 -0.09292 91 92 93 94 95 V V V V V Eigenvalues -- 2.19524 2.19777 2.25200 2.27781 2.27832 1 1 C 1S 0.02602 -0.00150 0.00072 0.01188 -0.00423 2 2S 0.16007 -0.11994 -0.05689 0.10968 0.03283 3 2PX -0.02442 0.02212 -0.00810 0.03304 -0.03129 4 2PY 0.03251 -0.02610 0.05773 -0.06001 -0.00454 5 2PZ -0.00604 -0.00979 -0.00195 0.01695 -0.00794 6 3S -0.83646 0.09643 0.33583 -0.63042 0.01977 7 3PX -0.11738 -0.09965 -0.24177 0.25001 -0.00447 8 3PY -0.20006 0.06286 0.23469 -0.20033 -0.00189 9 3PZ 0.18191 -0.09576 0.12318 -0.35297 0.08200 10 4XX 0.25592 0.04847 0.28555 -0.19776 0.02404 11 4YY 0.00784 0.04212 0.03336 -0.04595 -0.01205 12 4ZZ -0.23245 -0.08749 -0.29338 0.24566 -0.03502 13 4XY -0.25666 0.04692 -0.01259 0.20060 0.00892 14 4XZ -0.32835 -0.04011 -0.26618 0.19473 -0.03843 15 4YZ 0.11110 0.09594 0.01865 -0.10655 -0.02551 16 2 H 1S 0.20503 0.11863 0.17129 -0.06313 0.00342 17 2S 0.00073 0.00739 -0.03265 0.13250 -0.02422 18 3 H 1S 0.22061 -0.04535 0.16368 -0.11180 0.03802 19 2S 0.04421 -0.04338 0.02478 -0.06981 0.04626 20 4 C 1S -0.02602 -0.00150 -0.00072 -0.01189 -0.00419 21 2S -0.16008 -0.11994 0.05690 -0.10960 0.03314 22 2PX 0.02442 0.02212 0.00810 -0.03312 -0.03121 23 2PY 0.03251 0.02609 0.05773 -0.06000 0.00470 24 2PZ 0.00604 -0.00979 0.00195 -0.01697 -0.00789 25 3S 0.83647 0.09642 -0.33585 0.63047 0.01800 26 3PX 0.11737 -0.09968 0.24177 -0.25003 -0.00379 27 3PY -0.20006 -0.06285 0.23468 -0.20032 0.00246 28 3PZ -0.18192 -0.09575 -0.12320 0.35318 0.08107 29 4XX -0.25592 0.04849 -0.28555 0.19783 0.02352 30 4YY -0.00783 0.04212 -0.03336 0.04591 -0.01218 31 4ZZ 0.23245 -0.08750 0.29339 -0.24576 -0.03437 32 4XY -0.25665 -0.04690 -0.01258 0.20058 -0.00942 33 4XZ 0.32836 -0.04013 0.26619 -0.19484 -0.03791 34 4YZ 0.11107 -0.09595 0.01865 -0.10648 0.02579 35 5 H 1S -0.22062 -0.04534 -0.16369 0.11190 0.03774 36 2S -0.04421 -0.04338 -0.02478 0.06993 0.04608 37 6 H 1S -0.20502 0.11864 -0.17129 0.06314 0.00326 38 2S -0.00073 0.00739 0.03266 -0.13257 -0.02387 39 7 C 1S -0.01630 -0.02608 0.02767 -0.02036 0.01555 40 2S -0.21574 -0.10850 0.49385 -0.33169 0.10759 41 2PX 0.06036 -0.01787 -0.00262 -0.05065 -0.01247 42 2PY -0.06710 -0.00395 0.11765 -0.05354 -0.01836 43 2PZ 0.06633 0.00497 -0.08420 -0.01599 -0.00079 44 3S 0.00043 0.88011 -0.93671 1.26919 -0.54479 45 3PX -0.15468 -0.19037 0.13760 0.02650 -0.12775 46 3PY 0.03662 -0.02361 -0.89933 0.86620 -0.09381 47 3PZ -0.30081 0.03782 -0.06054 -0.26541 0.12150 48 4XX 0.02722 -0.15600 -0.23375 -0.04503 0.62290 49 4YY -0.09212 0.27258 0.29481 -0.00312 -0.23809 50 4ZZ -0.01093 -0.13578 -0.04933 0.06051 -0.39338 51 4XY -0.19948 -0.01916 0.20036 0.07515 -0.19557 52 4XZ 0.29796 0.25531 -0.28704 0.06860 -0.06696 53 4YZ -0.30072 0.45197 -0.04283 -0.36368 0.10703 54 8 H 1S 0.08213 -0.25702 0.30226 -0.07007 0.23435 55 2S 0.09577 -0.02871 0.13145 -0.08253 -0.02324 56 9 H 1S 0.06917 -0.32509 -0.25679 0.09603 0.15071 57 2S -0.03692 -0.04204 -0.20371 0.17544 0.01323 58 10 C 1S -0.01274 0.02290 0.00971 0.01416 -0.00641 59 2S -0.43421 0.45313 0.12778 0.04108 -0.15384 60 2PX -0.20299 0.09424 0.12238 -0.11209 0.00743 61 2PY 0.07491 0.13636 -0.20999 -0.00640 0.02163 62 2PZ -0.17715 0.05666 0.10321 -0.01686 -0.11993 63 3S 0.80414 -0.86202 0.44415 -1.46085 0.31893 64 3PX 0.33739 -0.17815 -0.13823 -0.83337 0.27128 65 3PY 0.39895 0.09039 0.03941 -0.44780 -0.02779 66 3PZ 0.47271 -0.20848 0.15951 -0.41759 0.06341 67 4XX -0.06050 0.35170 -0.22455 -0.32784 0.40704 68 4YY -0.07729 -0.29611 -0.12360 -0.07288 -0.06283 69 4ZZ 0.05125 0.01167 0.40919 0.34417 -0.32056 70 4XY -0.15465 -0.04061 0.05358 -0.40089 -0.12779 71 4XZ 0.20775 -0.26576 -0.08482 0.00614 0.11865 72 4YZ -0.06985 -0.00574 0.16883 0.26146 0.22588 73 11 H 1S 0.02243 0.15976 -0.14561 -0.11488 -0.06648 74 2S 0.16239 -0.00478 0.03156 -0.22280 0.08170 75 12 C 1S 0.01274 0.02290 -0.00971 -0.01417 -0.00637 76 2S 0.43425 0.45310 -0.12777 -0.04147 -0.15374 77 2PX 0.20301 0.09421 -0.12239 0.11211 0.00713 78 2PY 0.07489 -0.13638 -0.20998 -0.00646 -0.02164 79 2PZ 0.17716 0.05664 -0.10320 0.01656 -0.11998 80 3S -0.80423 -0.86203 -0.44417 1.46165 0.31512 81 3PX -0.33739 -0.17815 0.13820 0.83404 0.26915 82 3PY 0.39896 -0.09038 0.03940 -0.44776 0.02893 83 3PZ -0.47273 -0.20847 -0.15952 0.41775 0.06231 84 4XX 0.06052 0.35169 0.22451 0.32885 0.40624 85 4YY 0.07728 -0.29611 0.12360 0.07275 -0.06301 86 4ZZ -0.05125 0.01167 -0.40916 -0.34498 -0.31972 87 4XY -0.15464 0.04061 0.05356 -0.40057 0.12880 88 4XZ -0.20779 -0.26574 0.08482 -0.00583 0.11866 89 4YZ -0.06984 0.00576 0.16885 0.26089 -0.22654 90 13 C 1S 0.01629 -0.02608 -0.02767 0.02040 0.01550 91 2S 0.21573 -0.10853 -0.49386 0.33196 0.10668 92 2PX -0.06037 -0.01786 0.00262 0.05061 -0.01260 93 2PY -0.06710 0.00396 0.11764 -0.05349 0.01850 94 2PZ -0.06633 0.00498 0.08420 0.01599 -0.00083 95 3S -0.00034 0.88014 0.93676 -1.27058 -0.54141 96 3PX 0.15466 -0.19039 -0.13763 -0.02679 -0.12769 97 3PY 0.03661 0.02356 -0.89934 0.86644 0.09150 98 3PZ 0.30081 0.03781 0.06051 0.26574 0.12082 99 4XX -0.02725 -0.15600 0.23372 0.04662 0.62283 100 4YY 0.09217 0.27256 -0.29482 0.00252 -0.23813 101 4ZZ 0.01090 -0.13577 0.04937 -0.06152 -0.39322 102 4XY -0.19947 0.01921 0.20031 0.07565 0.19535 103 4XZ -0.29795 0.25533 0.28704 -0.06878 -0.06676 104 4YZ -0.30075 -0.45195 -0.04282 -0.36396 -0.10610 105 14 H 1S -0.06920 -0.32507 0.25679 -0.09565 0.15097 106 2S 0.03692 -0.04203 0.20371 -0.17540 0.01369 107 15 H 1S -0.02242 0.15976 0.14561 0.11471 -0.06676 108 2S -0.16239 -0.00478 -0.03157 0.22300 0.08112 109 16 H 1S -0.08215 -0.25703 -0.30228 0.07066 0.23414 110 2S -0.09577 -0.02871 -0.13145 0.08247 -0.02346 96 97 98 99 100 V V V V V Eigenvalues -- 2.43192 2.52853 2.57660 2.60457 2.60923 1 1 C 1S -0.03162 -0.00323 0.01348 0.00083 -0.02969 2 2S -0.38973 -0.00294 0.16475 -0.05934 0.00132 3 2PX -0.00416 -0.01950 -0.02026 0.02884 -0.03577 4 2PY -0.01982 -0.01781 -0.01010 -0.00078 0.14019 5 2PZ 0.00806 -0.00947 -0.01240 0.00523 -0.00260 6 3S 1.44722 0.01437 -0.65275 0.03958 0.87707 7 3PX -0.40863 0.00790 0.22676 -0.04255 -0.06808 8 3PY 0.40742 0.06073 -0.23920 -0.01097 0.35883 9 3PZ 0.07927 0.09217 0.06323 -0.00625 0.19596 10 4XX -0.17227 0.01672 -0.01437 -0.00877 -0.08378 11 4YY 0.01792 -0.00326 -0.02150 0.00914 0.20706 12 4ZZ 0.19798 -0.02756 0.02012 0.02188 -0.17268 13 4XY -0.74687 -0.02011 0.19026 0.00706 0.04142 14 4XZ 0.18448 -0.04491 -0.04529 -0.02255 -0.07680 15 4YZ 0.22786 -0.02917 0.13257 -0.02371 0.03366 16 2 H 1S -0.27185 -0.00109 0.12270 -0.02545 0.01722 17 2S 0.04245 -0.04662 -0.12511 0.07011 -0.09275 18 3 H 1S -0.26782 0.05397 -0.00269 0.00150 0.01925 19 2S 0.00570 0.02945 0.06102 -0.03910 0.05018 20 4 C 1S 0.03162 -0.00323 -0.01348 0.00083 0.02969 21 2S 0.38973 -0.00293 -0.16475 -0.05934 -0.00131 22 2PX 0.00416 -0.01950 0.02026 0.02885 0.03577 23 2PY -0.01982 0.01781 -0.01010 0.00078 0.14019 24 2PZ -0.00806 -0.00947 0.01240 0.00523 0.00260 25 3S -1.44722 0.01434 0.65275 0.03961 -0.87708 26 3PX 0.40864 0.00791 -0.22677 -0.04256 0.06809 27 3PY 0.40741 -0.06073 -0.23919 0.01095 0.35882 28 3PZ -0.07927 0.09218 -0.06323 -0.00625 -0.19596 29 4XX 0.17224 0.01673 0.01438 -0.00877 0.08379 30 4YY -0.01789 -0.00326 0.02149 0.00914 -0.20706 31 4ZZ -0.19799 -0.02755 -0.02013 0.02187 0.17268 32 4XY -0.74688 0.02012 0.19026 -0.00705 0.04141 33 4XZ -0.18447 -0.04491 0.04529 -0.02255 0.07680 34 4YZ 0.22786 0.02918 0.13256 0.02372 0.03367 35 5 H 1S 0.26782 0.05397 0.00269 0.00151 -0.01925 36 2S -0.00569 0.02945 -0.06101 -0.03910 -0.05018 37 6 H 1S 0.27185 -0.00109 -0.12270 -0.02546 -0.01722 38 2S -0.04245 -0.04662 0.12511 0.07012 0.09275 39 7 C 1S 0.02179 0.02166 0.01731 -0.05106 0.04064 40 2S 0.10649 -0.02975 -0.12976 0.07963 0.31675 41 2PX -0.01151 0.12575 0.10911 -0.22852 0.07853 42 2PY 0.02960 -0.08836 -0.09085 0.21836 -0.02442 43 2PZ -0.00352 0.08835 0.06013 -0.21894 0.08171 44 3S -0.25774 -0.52956 -0.76082 1.40675 -2.06829 45 3PX -0.01059 0.12391 0.35103 -0.59606 0.21353 46 3PY -0.23061 -0.51347 -0.11209 0.32242 -1.10235 47 3PZ 0.07689 0.00193 0.12994 -0.55708 0.22233 48 4XX -0.07328 -0.13271 -0.12822 -0.01542 0.40031 49 4YY 0.00818 0.57827 -0.17810 0.22065 -0.14614 50 4ZZ 0.10471 -0.43356 0.39484 -0.24916 -0.27205 51 4XY 0.06703 0.05093 0.25113 -0.51994 0.08356 52 4XZ -0.09924 -0.45253 -0.05708 0.33252 -0.21621 53 4YZ 0.03859 0.08753 -0.01026 -0.44676 0.13999 54 8 H 1S 0.03700 0.33956 -0.15161 0.19159 0.33894 55 2S -0.06279 0.00584 0.09716 -0.00736 0.10348 56 9 H 1S 0.00566 -0.37844 0.16746 -0.16208 0.05473 57 2S -0.08396 -0.02279 0.02489 0.02954 -0.21093 58 10 C 1S -0.00755 -0.02423 -0.07553 0.03932 -0.06451 59 2S 0.21403 -0.04719 -0.19388 -0.11719 -0.32028 60 2PX 0.07873 0.17240 0.04140 -0.26419 0.06142 61 2PY -0.02282 -0.30844 0.23617 0.15140 0.05154 62 2PZ 0.05411 0.11553 0.03653 -0.24454 0.03809 63 3S -0.01827 0.50416 2.54560 -1.35837 3.39476 64 3PX -0.20215 0.23818 0.45533 -0.47046 1.01827 65 3PY -0.03972 0.15844 0.75051 0.49701 0.91020 66 3PZ -0.03582 0.25764 0.45407 -0.41910 1.01576 67 4XX -0.16523 -0.08701 -0.47603 -0.15130 0.12062 68 4YY 0.02653 0.30194 0.48525 0.16420 0.19396 69 4ZZ 0.08055 -0.26886 -0.02165 -0.11221 -0.29413 70 4XY -0.01362 -0.28298 0.31750 0.25583 -0.18981 71 4XZ 0.08167 -0.01212 0.44985 -0.50574 0.40286 72 4YZ 0.07735 -0.21256 -0.16750 0.24602 0.52143 73 11 H 1S -0.09451 0.20834 -0.23092 0.09984 -0.21683 74 2S -0.01236 0.02755 0.19244 -0.10594 0.42967 75 12 C 1S 0.00755 -0.02423 0.07553 0.03932 0.06451 76 2S -0.21404 -0.04721 0.19389 -0.11718 0.32028 77 2PX -0.07873 0.17241 -0.04138 -0.26420 -0.06140 78 2PY -0.02281 0.30844 0.23617 -0.15137 0.05155 79 2PZ -0.05411 0.11553 -0.03652 -0.24455 -0.03808 80 3S 0.01829 0.50422 -2.54557 -1.35852 -3.39471 81 3PX 0.20216 0.23819 -0.45529 -0.47052 -1.01821 82 3PY -0.03973 -0.15847 0.75056 -0.49694 0.91026 83 3PZ 0.03583 0.25766 -0.45406 -0.41914 -1.01574 84 4XX 0.16524 -0.08698 0.47606 -0.15131 -0.12063 85 4YY -0.02653 0.30191 -0.48528 0.16420 -0.19395 86 4ZZ -0.08056 -0.26887 0.02166 -0.11220 0.29413 87 4XY -0.01363 0.28301 0.31745 -0.25580 -0.18979 88 4XZ -0.08167 -0.01211 -0.44984 -0.50577 -0.40283 89 4YZ 0.07736 0.21255 -0.16748 -0.24599 0.52146 90 13 C 1S -0.02179 0.02166 -0.01731 -0.05106 -0.04064 91 2S -0.10648 -0.02976 0.12976 0.07963 -0.31675 92 2PX 0.01151 0.12575 -0.10911 -0.22854 -0.07852 93 2PY 0.02960 0.08836 -0.09084 -0.21835 -0.02441 94 2PZ 0.00352 0.08835 -0.06012 -0.21894 -0.08170 95 3S 0.25772 -0.52957 0.76078 1.40681 2.06825 96 3PX 0.01058 0.12394 -0.35103 -0.59609 -0.21356 97 3PY -0.23060 0.51348 -0.11208 -0.32241 -1.10232 98 3PZ -0.07688 0.00193 -0.12992 -0.55709 -0.22232 99 4XX 0.07328 -0.13269 0.12824 -0.01538 -0.40030 100 4YY -0.00818 0.57827 0.17806 0.22061 0.14614 101 4ZZ -0.10471 -0.43358 -0.39482 -0.24915 0.27205 102 4XY 0.06703 -0.05089 0.25112 0.51996 0.08358 103 4XZ 0.09924 -0.45254 0.05708 0.33256 0.21619 104 4YZ 0.03858 -0.08750 -0.01026 0.44675 0.13997 105 14 H 1S -0.00567 -0.37844 -0.16745 -0.16209 -0.05474 106 2S 0.08396 -0.02280 -0.02488 0.02954 0.21093 107 15 H 1S 0.09451 0.20834 0.23091 0.09985 0.21683 108 2S 0.01236 0.02756 -0.19244 -0.10595 -0.42967 109 16 H 1S -0.03700 0.33957 0.15160 0.19158 -0.33894 110 2S 0.06279 0.00584 -0.09716 -0.00737 -0.10348 101 102 103 104 105 V V V V V Eigenvalues -- 2.67120 2.70070 2.87021 3.05002 4.12015 1 1 C 1S 0.01986 -0.06230 -0.00552 -0.00609 -0.18037 2 2S -0.13085 0.23704 -0.11164 -0.02041 1.18110 3 2PX 0.03281 0.01540 0.00988 -0.02534 -0.00852 4 2PY -0.19417 0.57261 0.02761 0.00554 0.05950 5 2PZ 0.05304 0.03156 -0.03324 -0.01967 -0.01302 6 3S -0.42530 1.65212 0.40496 0.29626 0.57148 7 3PX -0.30079 -0.01748 -0.00327 0.07389 0.04839 8 3PY -0.32977 1.20965 0.15696 0.14695 -0.08896 9 3PZ -0.65098 -0.39503 0.31948 0.24866 0.04859 10 4XX 0.05045 -0.57807 -0.00253 0.00296 -0.71004 11 4YY -0.31840 0.98864 0.06153 0.01809 -0.66169 12 4ZZ 0.30630 -0.46358 -0.01077 -0.02883 -0.70360 13 4XY 0.22688 0.06557 -0.06675 -0.00853 -0.00019 14 4XZ -0.15617 -0.02906 0.00487 -0.00793 -0.01003 15 4YZ 0.78144 0.25507 -0.13133 -0.03258 -0.01580 16 2 H 1S 0.43083 0.20323 -0.13614 -0.04558 0.05509 17 2S 0.07566 0.15890 -0.02571 -0.10957 -0.21730 18 3 H 1S -0.50620 -0.14323 0.08495 0.05475 0.08928 19 2S -0.08537 0.00472 0.05980 0.07504 -0.17758 20 4 C 1S -0.01986 0.06230 0.00552 0.00609 -0.18037 21 2S 0.13085 -0.23705 0.11164 0.02042 1.18111 22 2PX -0.03281 -0.01538 -0.00988 0.02534 -0.00853 23 2PY -0.19417 0.57261 0.02761 0.00554 -0.05950 24 2PZ -0.05304 -0.03157 0.03324 0.01967 -0.01301 25 3S 0.42530 -1.65211 -0.40495 -0.29626 0.57149 26 3PX 0.30079 0.01751 0.00327 -0.07388 0.04840 27 3PY -0.32976 1.20966 0.15696 0.14695 0.08896 28 3PZ 0.65098 0.39502 -0.31948 -0.24866 0.04860 29 4XX -0.05044 0.57807 0.00253 -0.00296 -0.71004 30 4YY 0.31841 -0.98863 -0.06153 -0.01809 -0.66169 31 4ZZ -0.30632 0.46357 0.01077 0.02883 -0.70360 32 4XY 0.22690 0.06553 -0.06675 -0.00853 0.00019 33 4XZ 0.15619 0.02906 -0.00487 0.00793 -0.01003 34 4YZ 0.78142 0.25510 -0.13133 -0.03258 0.01580 35 5 H 1S 0.50620 0.14323 -0.08495 -0.05475 0.08928 36 2S 0.08536 -0.00472 -0.05981 -0.07504 -0.17758 37 6 H 1S -0.43083 -0.20323 0.13614 0.04558 0.05509 38 2S -0.07566 -0.15891 0.02571 0.10958 -0.21730 39 7 C 1S -0.00498 -0.01321 -0.02810 0.03067 -0.10415 40 2S 0.13901 -0.26361 0.18353 -0.09398 0.74690 41 2PX -0.05634 -0.09011 -0.19021 0.24047 -0.08118 42 2PY 0.05333 -0.00999 0.21932 -0.10281 0.06345 43 2PZ -0.06296 -0.03065 -0.17149 0.21177 -0.05434 44 3S 0.12762 1.06754 1.04995 -1.19330 0.09096 45 3PX -0.02247 0.05891 -0.61407 0.29937 0.04068 46 3PY 0.13949 0.50685 0.01314 -0.66096 -0.13683 47 3PZ 0.12743 -0.05034 -0.64872 0.13358 0.03850 48 4XX 0.01940 -0.04566 -0.00241 -0.16319 -0.37275 49 4YY 0.06204 0.05751 0.16173 0.39563 -0.40949 50 4ZZ -0.12759 0.07444 -0.16345 -0.22923 -0.38716 51 4XY -0.06858 -0.05644 -0.37492 0.09592 -0.05178 52 4XZ 0.03294 0.05986 0.16083 -0.40351 0.04829 53 4YZ -0.00632 -0.01633 -0.34392 0.08884 -0.04333 54 8 H 1S 0.00622 -0.15307 0.19093 0.22346 0.06494 55 2S -0.04104 -0.13933 0.16611 -0.00264 -0.07577 56 9 H 1S -0.01074 -0.04838 -0.13299 -0.20727 0.04567 57 2S 0.04459 0.13752 -0.00647 -0.06627 -0.13513 58 10 C 1S 0.01117 0.02636 -0.00870 -0.07218 -0.26082 59 2S 0.18387 0.20627 0.00037 0.14992 1.69681 60 2PX 0.00306 -0.01347 -0.15729 0.08468 -0.01730 61 2PY 0.05457 -0.01441 0.49029 0.10557 0.06144 62 2PZ -0.01218 -0.01623 -0.14708 0.06239 -0.00146 63 3S -0.71783 -1.54944 0.53000 2.04588 0.68884 64 3PX -0.24013 -0.54976 -0.58585 0.65634 0.03287 65 3PY -0.32187 -0.42767 1.63436 0.31046 -0.03323 66 3PZ -0.20758 -0.40885 -0.46666 0.73499 0.00520 67 4XX -0.00769 -0.04667 -0.40237 -0.23936 -1.02180 68 4YY 0.05395 -0.05408 0.79247 0.44878 -0.93854 69 4ZZ -0.08926 0.07282 -0.34775 -0.39302 -1.01734 70 4XY -0.06982 -0.00239 0.30956 -0.61286 0.00471 71 4XZ -0.16362 -0.13614 -0.40822 0.07745 -0.01067 72 4YZ 0.08258 -0.07104 0.31279 -0.53954 0.00471 73 11 H 1S 0.05147 0.05742 0.02299 0.31177 0.10590 74 2S -0.11533 -0.17265 0.02994 0.03859 -0.20666 75 12 C 1S -0.01117 -0.02636 0.00870 0.07218 -0.26082 76 2S -0.18388 -0.20627 -0.00037 -0.14992 1.69680 77 2PX -0.00306 0.01347 0.15731 -0.08467 -0.01730 78 2PY 0.05457 -0.01441 0.49028 0.10558 -0.06144 79 2PZ 0.01218 0.01623 0.14708 -0.06239 -0.00146 80 3S 0.71785 1.54946 -0.52999 -2.04588 0.68884 81 3PX 0.24012 0.54975 0.58593 -0.65632 0.03288 82 3PY -0.32187 -0.42768 1.63433 0.31050 0.03323 83 3PZ 0.20758 0.40885 0.46668 -0.73499 0.00521 84 4XX 0.00769 0.04667 0.40239 0.23931 -1.02179 85 4YY -0.05395 0.05408 -0.79250 -0.44873 -0.93853 86 4ZZ 0.08926 -0.07282 0.34776 0.39302 -1.01733 87 4XY -0.06982 -0.00239 0.30950 -0.61290 -0.00471 88 4XZ 0.16363 0.13614 0.40824 -0.07747 -0.01067 89 4YZ 0.08257 -0.07105 0.31277 -0.53955 -0.00470 90 13 C 1S 0.00498 0.01321 0.02810 -0.03067 -0.10415 91 2S -0.13900 0.26361 -0.18353 0.09398 0.74688 92 2PX 0.05635 0.09011 0.19022 -0.24047 -0.08118 93 2PY 0.05333 -0.00999 0.21931 -0.10280 -0.06344 94 2PZ 0.06297 0.03065 0.17149 -0.21177 -0.05434 95 3S -0.12765 -1.06757 -1.04995 1.19329 0.09094 96 3PX 0.02248 -0.05888 0.61407 -0.29940 0.04068 97 3PY 0.13948 0.50685 0.01311 -0.66094 0.13683 98 3PZ -0.12743 0.05036 0.64873 -0.13358 0.03850 99 4XX -0.01940 0.04565 0.00238 0.16320 -0.37274 100 4YY -0.06204 -0.05751 -0.16170 -0.39564 -0.40948 101 4ZZ 0.12760 -0.07443 0.16345 0.22923 -0.38715 102 4XY -0.06859 -0.05644 -0.37493 0.09588 0.05178 103 4XZ -0.03294 -0.05985 -0.16085 0.40352 0.04829 104 4YZ -0.00632 -0.01633 -0.34392 0.08882 0.04333 105 14 H 1S 0.01074 0.04838 0.13299 0.20727 0.04567 106 2S -0.04459 -0.13752 0.00647 0.06627 -0.13513 107 15 H 1S -0.05147 -0.05742 -0.02299 -0.31177 0.10590 108 2S 0.11532 0.17264 -0.02994 -0.03859 -0.20665 109 16 H 1S -0.00623 0.15306 -0.19093 -0.22346 0.06494 110 2S 0.04104 0.13932 -0.16611 0.00264 -0.07577 106 107 108 109 110 V V V V V Eigenvalues -- 4.22897 4.27925 4.28743 4.43253 4.53693 1 1 C 1S -0.29951 -0.02248 0.08518 0.35729 0.01151 2 2S 1.69010 0.26056 -0.73645 -1.71210 0.11802 3 2PX 0.04045 0.02337 0.00615 -0.04767 0.01968 4 2PY 0.07397 0.00260 0.08252 0.24624 -0.00065 5 2PZ -0.00125 0.00352 0.01621 0.01010 0.01454 6 3S 1.21876 -0.14059 -0.06891 -2.97453 -0.38862 7 3PX -0.13621 0.05429 -0.27911 0.33956 0.10821 8 3PY -0.17281 0.08344 -0.00233 -0.28789 0.10718 9 3PZ -0.00114 -0.06129 -0.07012 -0.06483 -0.24552 10 4XX -1.09109 -0.15020 0.40912 1.22598 -0.04663 11 4YY -1.04522 -0.10130 0.47284 1.66401 0.03127 12 4ZZ -1.15141 -0.11309 0.37476 1.26023 -0.00165 13 4XY 0.02725 -0.02234 -0.00009 0.02343 -0.02180 14 4XZ -0.01909 0.01926 -0.01471 0.01612 0.02433 15 4YZ 0.00213 0.01335 0.01325 -0.01224 0.01500 16 2 H 1S 0.09609 0.02676 -0.03189 -0.02251 0.05286 17 2S -0.30490 0.04747 0.13606 0.39664 0.14364 18 3 H 1S 0.06997 0.01890 -0.10111 -0.00026 -0.00530 19 2S -0.33135 -0.01346 0.07006 0.41545 -0.00283 20 4 C 1S -0.29951 -0.02246 -0.08518 -0.35730 -0.01151 21 2S 1.69010 0.26046 0.73642 1.71212 -0.11802 22 2PX 0.04045 0.02337 -0.00615 0.04768 -0.01968 23 2PY -0.07397 -0.00261 0.08253 0.24624 -0.00065 24 2PZ -0.00125 0.00352 -0.01621 -0.01011 -0.01454 25 3S 1.21875 -0.14063 0.06884 2.97455 0.38864 26 3PX -0.13620 0.05427 0.27912 -0.33958 -0.10821 27 3PY 0.17281 -0.08345 -0.00235 -0.28788 0.10718 28 3PZ -0.00113 -0.06130 0.07011 0.06484 0.24553 29 4XX -1.09109 -0.15014 -0.40909 -1.22600 0.04662 30 4YY -1.04522 -0.10123 -0.47281 -1.66403 -0.03127 31 4ZZ -1.15141 -0.11303 -0.37473 -1.26024 0.00164 32 4XY -0.02725 0.02234 -0.00009 0.02342 -0.02180 33 4XZ -0.01909 0.01926 0.01472 -0.01612 -0.02434 34 4YZ -0.00213 -0.01335 0.01325 -0.01223 0.01500 35 5 H 1S 0.06997 0.01889 0.10111 0.00026 0.00530 36 2S -0.33134 -0.01345 -0.07005 -0.41546 0.00283 37 6 H 1S 0.09609 0.02675 0.03189 0.02251 -0.05286 38 2S -0.30490 0.04749 -0.13605 -0.39664 -0.14364 39 7 C 1S 0.11629 -0.31139 0.26840 -0.11118 -0.24476 40 2S -0.57831 1.80629 -1.36300 0.24766 1.17936 41 2PX 0.03789 0.08112 0.07478 -0.01072 0.09269 42 2PY -0.01490 -0.08416 0.03761 -0.02676 -0.13650 43 2PZ 0.01919 0.09555 0.01874 -0.00457 0.11259 44 3S -0.56281 1.76907 -1.36986 1.10172 2.27392 45 3PX -0.18148 -0.01752 -0.11962 0.23276 -0.00413 46 3PY -0.04148 0.07989 -0.25069 0.28487 0.50948 47 3PZ 0.01701 -0.08352 -0.02464 -0.07965 -0.06214 48 4XX 0.34712 -1.24953 0.95009 -0.26543 -1.00644 49 4YY 0.43038 -1.23903 0.97831 -0.35183 -0.94695 50 4ZZ 0.40950 -1.24084 0.94720 -0.33584 -0.95478 51 4XY -0.01337 0.09634 0.00604 0.04671 0.11446 52 4XZ -0.00253 -0.10406 -0.06606 -0.00340 -0.15171 53 4YZ 0.03734 0.07027 0.02982 -0.02758 0.08667 54 8 H 1S -0.01567 0.06664 -0.01771 -0.04343 -0.02567 55 2S 0.12100 -0.30397 0.38550 -0.18484 -0.43396 56 9 H 1S -0.03897 0.08261 -0.08588 0.01735 0.05462 57 2S 0.12175 -0.33897 0.16301 -0.07756 -0.16640 58 10 C 1S 0.15836 0.15315 0.21633 -0.07110 0.26352 59 2S -0.95992 -0.84870 -1.29484 0.36770 -1.45102 60 2PX 0.01924 0.14119 -0.00262 -0.00851 0.13219 61 2PY -0.01968 -0.12653 0.18935 -0.06006 0.08359 62 2PZ -0.02068 0.12109 -0.02593 0.00704 0.11647 63 3S -0.39527 -0.95472 -0.76045 0.12655 -2.64315 64 3PX -0.00867 -0.17321 0.04703 -0.09686 -0.49681 65 3PY 0.02311 0.12816 -0.23980 0.08396 -0.32810 66 3PZ 0.03253 -0.11486 0.08595 -0.08146 -0.39752 67 4XX 0.59163 0.65590 0.78648 -0.23982 1.03859 68 4YY 0.55057 0.57309 1.00962 -0.32287 1.34081 69 4ZZ 0.61461 0.65735 0.79017 -0.25107 1.04219 70 4XY 0.01557 -0.10356 0.00547 -0.00114 -0.15602 71 4XZ -0.00234 0.08939 -0.04742 0.02477 0.11751 72 4YZ 0.02729 -0.09405 0.02749 -0.02916 -0.14056 73 11 H 1S -0.07660 -0.03450 -0.06919 0.02408 -0.06373 74 2S 0.16097 0.11822 0.16608 -0.08347 0.12657 75 12 C 1S 0.15835 0.15317 -0.21633 0.07110 -0.26352 76 2S -0.95987 -0.84879 1.29484 -0.36773 1.45101 77 2PX 0.01924 0.14119 0.00264 0.00851 -0.13218 78 2PY 0.01969 0.12651 0.18935 -0.06006 0.08360 79 2PZ -0.02068 0.12109 0.02594 -0.00704 -0.11647 80 3S -0.39525 -0.95478 0.76040 -0.12659 2.64316 81 3PX -0.00867 -0.17322 -0.04705 0.09685 0.49679 82 3PY -0.02311 -0.12813 -0.23981 0.08396 -0.32812 83 3PZ 0.03252 -0.11486 -0.08596 0.08145 0.39752 84 4XX 0.59160 0.65597 -0.78646 0.23984 -1.03860 85 4YY 0.55053 0.57315 -1.00961 0.32290 -1.34079 86 4ZZ 0.61458 0.65741 -0.79016 0.25110 -1.04219 87 4XY -0.01557 0.10356 0.00547 -0.00114 -0.15604 88 4XZ -0.00233 0.08939 0.04743 -0.02477 -0.11752 89 4YZ -0.02728 0.09404 0.02750 -0.02916 -0.14056 90 13 C 1S 0.11628 -0.31137 -0.26843 0.11118 0.24476 91 2S -0.57824 1.80618 1.36317 -0.24763 -1.17937 92 2PX 0.03789 0.08113 -0.07477 0.01072 -0.09270 93 2PY 0.01490 0.08415 0.03762 -0.02676 -0.13650 94 2PZ 0.01919 0.09556 -0.01873 0.00457 -0.11260 95 3S -0.56275 1.76899 1.37004 -1.10170 -2.27395 96 3PX -0.18147 -0.01753 0.11961 -0.23275 0.00415 97 3PY 0.04148 -0.07987 -0.25071 0.28486 0.50947 98 3PZ 0.01702 -0.08353 0.02463 0.07966 0.06215 99 4XX 0.34707 -1.24947 -0.95021 0.26541 1.00645 100 4YY 0.43033 -1.23895 -0.97843 0.35181 0.94695 101 4ZZ 0.40945 -1.24077 -0.94732 0.33582 0.95479 102 4XY 0.01338 -0.09634 0.00603 0.04671 0.11446 103 4XZ -0.00253 -0.10407 0.06606 0.00340 0.15171 104 4YZ -0.03734 -0.07027 0.02982 -0.02758 0.08666 105 14 H 1S -0.03896 0.08260 0.08589 -0.01735 -0.05462 106 2S 0.12175 -0.33896 -0.16304 0.07756 0.16641 107 15 H 1S -0.07660 -0.03450 0.06919 -0.02409 0.06373 108 2S 0.16096 0.11823 -0.16608 0.08347 -0.12657 109 16 H 1S -0.01567 0.06664 0.01771 0.04343 0.02567 110 2S 0.12098 -0.30395 -0.38553 0.18483 0.43396 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05352 2 2S -0.06122 0.31840 3 2PX -0.00456 0.00942 0.33459 4 2PY 0.00036 0.00294 -0.00635 0.40949 5 2PZ 0.00228 -0.00574 0.02676 0.00394 0.40273 6 3S -0.17669 0.27902 -0.03083 -0.03257 0.01010 7 3PX 0.00415 -0.00263 0.22243 0.01246 -0.02503 8 3PY 0.00868 -0.01920 0.02152 0.14747 -0.00052 9 3PZ -0.00266 0.00239 -0.03113 -0.00387 0.16979 10 4XX -0.01189 -0.01402 0.00009 -0.00297 0.00534 11 4YY -0.01727 -0.00128 -0.00140 0.01099 0.00035 12 4ZZ -0.01945 0.00206 0.00165 -0.01685 -0.00590 13 4XY 0.00201 -0.00417 0.00331 0.00471 -0.00820 14 4XZ -0.00324 0.00690 0.00541 -0.00611 0.00626 15 4YZ -0.00072 0.00157 -0.00839 -0.00141 -0.01830 16 2 H 1S -0.05967 0.11512 0.11537 -0.12865 0.19705 17 2S -0.01214 0.03320 0.10870 -0.10309 0.17360 18 3 H 1S -0.06041 0.11797 -0.03311 -0.12938 -0.22606 19 2S -0.01357 0.03667 -0.02901 -0.10213 -0.19462 20 4 C 1S 0.01856 -0.03718 0.01353 -0.08090 -0.00446 21 2S -0.03718 0.06654 -0.02713 0.16354 0.00909 22 2PX 0.01354 -0.02713 0.22181 0.01972 -0.06631 23 2PY 0.08090 -0.16354 -0.01973 -0.30484 0.00634 24 2PZ -0.00446 0.00909 -0.06631 -0.00634 0.04189 25 3S -0.00543 0.03011 -0.06969 0.13055 0.01803 26 3PX 0.00868 -0.01902 0.14816 0.02495 -0.04552 27 3PY 0.01428 -0.04018 -0.02875 -0.10883 0.01156 28 3PZ -0.00281 0.00660 -0.04878 -0.00742 0.02108 29 4XX 0.00247 -0.00535 0.00317 -0.00812 -0.00093 30 4YY -0.00625 0.01051 0.00006 0.00388 -0.00017 31 4ZZ 0.00316 -0.00715 0.00031 -0.01023 -0.00016 32 4XY 0.00062 -0.00113 -0.01293 -0.00109 -0.00039 33 4XZ 0.00041 -0.00103 0.00004 -0.00090 0.00013 34 4YZ -0.00018 0.00037 -0.00013 0.00011 -0.01386 35 5 H 1S 0.01198 -0.02789 0.00798 -0.03405 0.01788 36 2S 0.01418 -0.03018 0.02707 -0.05851 0.03796 37 6 H 1S 0.01242 -0.02852 0.00104 -0.03458 -0.02101 38 2S 0.01457 -0.03079 0.00203 -0.06088 -0.04791 39 7 C 1S -0.00256 0.00380 0.00790 -0.00158 -0.00110 40 2S 0.00406 -0.01425 -0.01084 0.00545 0.00357 41 2PX -0.00342 0.00235 -0.13039 -0.01919 0.04156 42 2PY -0.00243 -0.00005 -0.03558 -0.01603 0.00996 43 2PZ 0.00485 -0.00956 0.06608 0.01425 -0.04678 44 3S 0.01325 -0.01550 -0.01896 0.01333 -0.01478 45 3PX 0.00295 -0.00439 -0.09265 -0.01676 0.04525 46 3PY 0.00058 0.00233 -0.02059 -0.00174 0.00273 47 3PZ 0.00093 -0.00296 0.05814 0.00876 -0.02357 48 4XX -0.00164 0.00343 -0.00496 -0.00433 0.00374 49 4YY 0.00014 -0.00094 0.00098 0.00240 0.00052 50 4ZZ 0.00040 -0.00184 0.00129 0.00054 -0.00301 51 4XY -0.00022 0.00089 -0.00369 0.00078 0.00144 52 4XZ 0.00071 -0.00175 0.00347 0.00173 0.00111 53 4YZ 0.00004 -0.00045 0.00019 -0.00035 -0.00038 54 8 H 1S 0.00474 -0.01355 0.00942 0.00559 -0.01723 55 2S 0.00430 -0.01194 0.01759 0.00353 -0.02004 56 9 H 1S 0.00346 -0.00530 0.01322 0.01492 -0.00140 57 2S 0.00110 0.00024 0.01572 0.01229 -0.00129 58 10 C 1S -0.00092 0.00093 -0.00579 0.00006 -0.00133 59 2S 0.00164 -0.00296 0.02106 0.00110 0.00370 60 2PX 0.00923 -0.02276 0.03151 0.01311 0.00207 61 2PY 0.00124 -0.00163 0.00074 0.00415 -0.00472 62 2PZ -0.00618 0.01403 -0.00006 -0.01318 0.00063 63 3S -0.00032 -0.00152 -0.01163 -0.00766 0.01642 64 3PX 0.00732 -0.01866 0.02340 0.01230 0.00060 65 3PY 0.00165 -0.00412 -0.00785 0.00608 -0.01411 66 3PZ -0.00608 0.01165 -0.01720 -0.01606 0.01048 67 4XX -0.00055 0.00051 -0.00679 -0.00077 0.00205 68 4YY 0.00000 -0.00014 0.00301 0.00063 -0.00020 69 4ZZ -0.00011 -0.00020 0.00346 0.00028 -0.00160 70 4XY 0.00019 -0.00035 0.00409 0.00062 -0.00177 71 4XZ 0.00019 -0.00053 -0.00004 -0.00006 0.00076 72 4YZ -0.00038 0.00050 -0.00560 -0.00075 0.00159 73 11 H 1S 0.00040 -0.00059 -0.00706 0.00015 0.00176 74 2S 0.00015 -0.00195 -0.01674 -0.00182 -0.00234 75 12 C 1S -0.00076 0.00096 -0.00316 0.00075 0.00047 76 2S 0.00173 -0.00250 0.01060 -0.00029 -0.00221 77 2PX 0.00843 -0.01795 0.09611 0.00687 -0.02817 78 2PY -0.00179 0.00226 -0.01811 -0.00461 0.00305 79 2PZ -0.00471 0.01128 -0.06985 -0.01028 0.01971 80 3S 0.00106 0.00218 0.01195 -0.01208 -0.00126 81 3PX 0.00611 -0.01143 0.08472 0.00569 -0.02741 82 3PY -0.00041 -0.00017 -0.02463 -0.00242 -0.00356 83 3PZ -0.00345 0.00839 -0.05709 -0.01269 0.01351 84 4XX -0.00027 0.00038 -0.00127 -0.00087 0.00003 85 4YY -0.00007 0.00014 0.00046 0.00069 0.00022 86 4ZZ 0.00001 -0.00017 0.00113 0.00034 -0.00048 87 4XY -0.00021 0.00062 -0.00004 -0.00096 -0.00042 88 4XZ 0.00009 -0.00018 0.00077 -0.00037 -0.00019 89 4YZ 0.00029 -0.00063 -0.00004 0.00096 -0.00003 90 13 C 1S -0.00077 0.00170 -0.01028 0.00135 0.00347 91 2S 0.00210 -0.00229 0.02512 -0.00317 -0.00944 92 2PX 0.00071 -0.00162 0.01727 -0.02037 -0.00584 93 2PY -0.00389 0.00679 -0.01300 0.01671 0.00478 94 2PZ 0.00145 -0.00118 0.00335 0.01131 -0.00097 95 3S -0.00043 -0.00167 0.02967 0.00246 -0.00404 96 3PX 0.00061 -0.00112 0.01912 -0.02232 -0.01246 97 3PY -0.00099 0.00327 0.00500 0.00002 -0.00231 98 3PZ 0.00143 -0.00169 -0.00166 0.00998 -0.00576 99 4XX -0.00030 0.00053 -0.00921 -0.00243 0.00274 100 4YY -0.00037 0.00082 -0.00046 0.00150 0.00017 101 4ZZ 0.00055 -0.00093 0.00567 -0.00023 -0.00179 102 4XY 0.00038 -0.00057 0.00220 -0.00098 -0.00077 103 4XZ 0.00015 -0.00021 0.00352 0.00067 -0.00119 104 4YZ -0.00002 -0.00007 0.00013 0.00062 0.00008 105 14 H 1S -0.00222 0.00420 0.00163 0.01141 -0.00036 106 2S -0.00190 0.00337 -0.01454 0.01316 0.00531 107 15 H 1S -0.00024 0.00010 0.00214 -0.00043 -0.00029 108 2S -0.00033 0.00017 0.00754 -0.00329 -0.00044 109 16 H 1S 0.00319 -0.00482 0.02941 -0.00092 -0.00972 110 2S 0.00314 -0.00532 0.03191 -0.00131 -0.00728 6 7 8 9 10 6 3S 0.26809 7 3PX -0.03197 0.15515 8 3PY -0.03173 0.02195 0.05868 9 3PZ 0.01402 -0.04069 -0.00548 0.07838 10 4XX -0.01144 -0.00030 0.00017 0.00225 0.00097 11 4YY -0.00140 -0.00067 0.00345 0.00016 0.00004 12 4ZZ 0.00418 0.00096 -0.00611 -0.00243 0.00006 13 4XY -0.00577 0.00295 0.00254 -0.00363 0.00023 14 4XZ 0.00648 0.00250 -0.00251 0.00214 -0.00020 15 4YZ 0.00181 -0.00362 -0.00123 -0.00701 -0.00036 16 2 H 1S 0.11092 0.04792 -0.04804 0.07406 -0.00150 17 2S 0.03357 0.05000 -0.03361 0.06248 0.00138 18 3 H 1S 0.11142 -0.00672 -0.05532 -0.08931 -0.00710 19 2S 0.03450 -0.00359 -0.03974 -0.07810 -0.00336 20 4 C 1S -0.00543 0.00868 -0.01428 -0.00281 0.00247 21 2S 0.03011 -0.01902 0.04018 0.00660 -0.00535 22 2PX -0.06969 0.14816 0.02874 -0.04878 0.00317 23 2PY -0.13055 -0.02495 -0.10883 0.00742 0.00812 24 2PZ 0.01803 -0.04552 -0.01156 0.02108 -0.00093 25 3S 0.00538 -0.04892 0.02492 0.01522 -0.00407 26 3PX -0.04892 0.09935 0.02552 -0.03229 0.00269 27 3PY -0.02491 -0.02553 -0.04256 0.00971 0.00187 28 3PZ 0.01522 -0.03229 -0.00971 0.01130 -0.00114 29 4XX -0.00407 0.00269 -0.00187 -0.00114 0.00031 30 4YY 0.00960 -0.00006 0.00090 0.00006 -0.00044 31 4ZZ -0.00643 -0.00033 -0.00366 0.00010 0.00035 32 4XY 0.00006 -0.00904 -0.00150 0.00170 0.00007 33 4XZ -0.00153 -0.00036 -0.00063 0.00022 0.00004 34 4YZ -0.00045 0.00157 0.00011 -0.00617 -0.00020 35 5 H 1S -0.03240 -0.00194 -0.01561 0.00995 0.00127 36 2S -0.02840 0.01002 -0.01907 0.01553 0.00228 37 6 H 1S -0.03961 -0.00167 -0.01817 -0.00857 0.00075 38 2S -0.03509 0.00210 -0.02257 -0.01962 0.00136 39 7 C 1S 0.01430 -0.00087 -0.00482 0.00024 -0.00118 40 2S -0.01600 -0.00188 0.00912 0.00163 0.00263 41 2PX -0.00078 -0.09836 -0.00744 0.04483 0.00481 42 2PY 0.02205 -0.02488 0.00849 0.01117 0.00242 43 2PZ -0.00704 0.05702 0.01483 -0.02887 -0.00326 44 3S -0.01693 -0.00537 0.01274 -0.00638 0.00248 45 3PX -0.00442 -0.07298 -0.00634 0.03906 0.00426 46 3PY 0.01023 -0.01329 0.00387 0.00370 0.00074 47 3PZ -0.00329 0.04671 0.00842 -0.01946 -0.00213 48 4XX 0.00551 -0.00428 -0.00282 0.00231 -0.00034 49 4YY -0.00241 0.00082 0.00016 -0.00028 0.00001 50 4ZZ -0.00225 0.00140 0.00159 -0.00104 0.00021 51 4XY 0.00076 -0.00259 0.00013 0.00129 0.00001 52 4XZ -0.00200 0.00254 0.00150 0.00007 0.00015 53 4YZ -0.00024 0.00023 -0.00008 -0.00002 -0.00007 54 8 H 1S -0.01158 0.01377 0.01492 -0.00634 0.00098 55 2S -0.01230 0.01735 0.01186 -0.00787 0.00058 56 9 H 1S -0.02106 0.01105 -0.00161 -0.00475 -0.00020 57 2S -0.01269 0.01225 -0.00401 -0.00582 -0.00105 58 10 C 1S 0.00166 -0.00638 -0.00074 -0.00092 -0.00053 59 2S -0.00184 0.01554 0.00435 -0.00300 0.00065 60 2PX -0.03878 0.02559 0.02216 -0.00592 0.00651 61 2PY -0.00787 0.00123 0.00146 -0.00439 0.00065 62 2PZ 0.04003 0.00021 -0.01424 -0.00714 -0.00409 63 3S 0.00627 -0.01255 -0.00112 0.01137 0.00085 64 3PX -0.03451 0.01630 0.01570 -0.00067 0.00454 65 3PY -0.00533 -0.00456 0.00395 -0.00472 0.00067 66 3PZ 0.02740 -0.01451 -0.01510 0.00501 -0.00287 67 4XX 0.00090 -0.00500 -0.00040 0.00208 0.00018 68 4YY -0.00117 0.00212 -0.00025 -0.00067 -0.00007 69 4ZZ -0.00029 0.00269 0.00058 -0.00097 -0.00010 70 4XY -0.00123 0.00347 0.00080 -0.00134 -0.00004 71 4XZ -0.00033 0.00001 0.00042 0.00051 0.00008 72 4YZ 0.00078 -0.00462 -0.00091 0.00219 0.00004 73 11 H 1S -0.00442 -0.00599 0.00100 0.00697 0.00003 74 2S -0.00579 -0.01280 -0.00008 0.00775 0.00022 75 12 C 1S 0.00300 -0.00159 0.00112 0.00112 -0.00019 76 2S -0.00928 0.00672 -0.00231 -0.00095 0.00045 77 2PX -0.04311 0.08120 0.01737 -0.02879 0.00223 78 2PY 0.00822 -0.01575 -0.00312 0.00965 -0.00032 79 2PZ 0.02168 -0.06069 -0.01997 0.02771 -0.00105 80 3S -0.00116 0.00821 -0.01035 -0.00477 -0.00084 81 3PX -0.02660 0.06983 0.01450 -0.02843 0.00094 82 3PY 0.00499 -0.01867 -0.00137 0.00468 0.00021 83 3PZ 0.02146 -0.04734 -0.01515 0.01741 -0.00102 84 4XX 0.00062 -0.00024 -0.00044 -0.00029 -0.00011 85 4YY 0.00077 0.00007 0.00070 0.00013 0.00005 86 4ZZ -0.00078 0.00056 0.00020 -0.00016 0.00005 87 4XY 0.00131 0.00004 -0.00087 -0.00009 -0.00025 88 4XZ -0.00065 0.00067 -0.00022 -0.00024 0.00001 89 4YZ -0.00173 -0.00031 0.00064 0.00063 0.00021 90 13 C 1S 0.00222 -0.00842 -0.00013 0.00314 -0.00010 91 2S -0.01074 0.02326 -0.00067 -0.00860 0.00020 92 2PX -0.00011 0.02867 -0.00560 -0.02173 -0.00201 93 2PY 0.03112 -0.01577 0.01432 0.00651 -0.00001 94 2PZ -0.01702 -0.00377 0.00078 0.00104 0.00153 95 3S -0.01231 0.02613 0.00149 -0.00598 0.00004 96 3PX 0.00143 0.02602 -0.00733 -0.01976 -0.00185 97 3PY 0.01133 0.00057 0.00295 -0.00083 -0.00011 98 3PZ -0.01039 -0.00575 0.00246 0.00068 0.00130 99 4XX 0.00223 -0.00724 -0.00226 0.00269 -0.00012 100 4YY 0.00200 -0.00038 0.00112 0.00012 0.00000 101 4ZZ -0.00284 0.00457 0.00039 -0.00197 0.00009 102 4XY -0.00072 0.00124 -0.00031 -0.00028 0.00003 103 4XZ -0.00133 0.00268 0.00049 -0.00097 0.00005 104 4YZ -0.00013 0.00022 0.00040 0.00004 0.00003 105 14 H 1S 0.01707 -0.00005 0.01004 0.00035 -0.00001 106 2S 0.01731 -0.01304 0.00941 0.00568 0.00024 107 15 H 1S 0.00196 0.00207 0.00099 -0.00257 -0.00017 108 2S 0.00311 0.00690 0.00063 -0.00482 -0.00033 109 16 H 1S -0.02382 0.02464 -0.00137 -0.01134 0.00073 110 2S -0.02047 0.02486 0.00061 -0.00980 0.00072 11 12 13 14 15 11 4YY 0.00063 12 4ZZ -0.00033 0.00100 13 4XY 0.00011 -0.00014 0.00077 14 4XZ -0.00017 0.00024 -0.00031 0.00045 15 4YZ -0.00003 0.00031 0.00029 -0.00032 0.00153 16 2 H 1S -0.00379 0.00410 -0.00668 0.00914 -0.01110 17 2S -0.00289 0.00249 -0.00518 0.00655 -0.01121 18 3 H 1S -0.00364 0.00958 0.00123 0.00070 0.01282 19 2S -0.00277 0.00718 0.00266 -0.00109 0.01156 20 4 C 1S -0.00625 0.00316 -0.00062 0.00041 0.00018 21 2S 0.01051 -0.00715 0.00113 -0.00103 -0.00037 22 2PX 0.00006 0.00031 0.01293 0.00004 0.00013 23 2PY -0.00388 0.01023 -0.00109 0.00090 0.00011 24 2PZ -0.00017 -0.00016 0.00039 0.00013 0.01386 25 3S 0.00960 -0.00643 -0.00006 -0.00153 0.00045 26 3PX -0.00006 -0.00033 0.00904 -0.00036 -0.00157 27 3PY -0.00090 0.00366 -0.00150 0.00063 0.00011 28 3PZ 0.00006 0.00010 -0.00170 0.00022 0.00617 29 4XX -0.00044 0.00035 -0.00007 0.00004 0.00020 30 4YY 0.00000 -0.00003 -0.00011 0.00017 0.00005 31 4ZZ -0.00003 0.00033 0.00005 -0.00001 -0.00021 32 4XY 0.00011 -0.00005 0.00008 -0.00022 0.00049 33 4XZ 0.00017 -0.00001 0.00022 -0.00001 0.00021 34 4YZ -0.00005 0.00021 0.00049 -0.00021 0.00134 35 5 H 1S 0.00276 0.00026 -0.00149 0.00036 -0.00926 36 2S 0.00014 0.00128 -0.00201 0.00118 -0.00932 37 6 H 1S 0.00259 0.00098 0.00462 -0.00062 0.00808 38 2S -0.00004 0.00262 0.00472 -0.00078 0.00850 39 7 C 1S -0.00024 0.00012 -0.00107 0.00073 0.00035 40 2S -0.00046 -0.00122 0.00259 -0.00185 -0.00098 41 2PX -0.00048 -0.00081 0.00464 -0.00330 -0.00175 42 2PY -0.00228 0.00039 -0.00003 -0.00138 0.00003 43 2PZ -0.00002 0.00248 -0.00109 -0.00237 0.00109 44 3S -0.00042 -0.00143 0.00318 -0.00234 0.00022 45 3PX -0.00043 -0.00109 0.00343 -0.00186 -0.00223 46 3PY -0.00084 -0.00004 -0.00033 -0.00059 0.00035 47 3PZ 0.00005 0.00124 -0.00132 -0.00034 0.00018 48 4XX -0.00004 0.00020 -0.00058 0.00024 0.00009 49 4YY 0.00017 -0.00015 0.00006 0.00004 -0.00006 50 4ZZ -0.00008 0.00005 0.00032 -0.00025 0.00000 51 4XY 0.00002 -0.00005 -0.00001 -0.00009 -0.00002 52 4XZ -0.00002 -0.00009 0.00012 -0.00006 -0.00017 53 4YZ 0.00000 0.00009 0.00000 -0.00010 -0.00001 54 8 H 1S -0.00082 0.00079 0.00178 -0.00308 -0.00029 55 2S -0.00069 0.00099 0.00153 -0.00236 -0.00001 56 9 H 1S 0.00138 -0.00106 0.00117 0.00026 -0.00050 57 2S 0.00131 -0.00064 -0.00020 0.00086 -0.00005 58 10 C 1S -0.00001 -0.00013 0.00015 -0.00039 0.00017 59 2S -0.00027 -0.00026 -0.00038 0.00102 -0.00031 60 2PX -0.00136 -0.00277 0.00541 -0.00065 -0.00223 61 2PY 0.00048 0.00010 0.00134 -0.00062 -0.00033 62 2PZ 0.00008 0.00097 -0.00528 0.00185 0.00193 63 3S -0.00014 -0.00009 0.00025 0.00055 -0.00061 64 3PX -0.00058 -0.00171 0.00491 -0.00095 -0.00209 65 3PY 0.00016 -0.00014 0.00180 -0.00092 0.00063 66 3PZ 0.00025 0.00104 -0.00365 0.00110 0.00090 67 4XX -0.00003 -0.00007 0.00010 -0.00011 -0.00003 68 4YY 0.00008 0.00000 -0.00001 0.00008 -0.00003 69 4ZZ -0.00002 0.00010 -0.00002 -0.00005 0.00001 70 4XY -0.00002 0.00006 -0.00006 -0.00001 0.00004 71 4XZ -0.00004 0.00000 0.00002 -0.00005 -0.00005 72 4YZ 0.00003 0.00002 0.00009 -0.00007 -0.00001 73 11 H 1S 0.00004 0.00041 0.00032 -0.00040 -0.00018 74 2S -0.00001 0.00054 0.00093 -0.00103 0.00003 75 12 C 1S -0.00014 -0.00018 -0.00011 -0.00010 0.00002 76 2S 0.00021 0.00016 0.00079 0.00015 -0.00001 77 2PX -0.00093 -0.00024 0.00063 0.00040 -0.00016 78 2PY -0.00038 0.00005 0.00011 -0.00036 0.00040 79 2PZ 0.00077 0.00027 0.00051 -0.00027 0.00023 80 3S 0.00025 0.00059 -0.00117 0.00118 0.00075 81 3PX -0.00080 0.00005 0.00007 0.00063 0.00012 82 3PY -0.00013 -0.00004 0.00078 -0.00060 0.00102 83 3PZ 0.00040 0.00031 -0.00047 0.00002 0.00079 84 4XX -0.00001 0.00004 -0.00033 0.00003 0.00012 85 4YY -0.00001 -0.00005 0.00013 0.00001 -0.00004 86 4ZZ -0.00001 0.00000 0.00017 -0.00005 -0.00007 87 4XY 0.00004 0.00012 -0.00025 0.00006 0.00012 88 4XZ -0.00002 0.00003 -0.00002 0.00000 0.00003 89 4YZ 0.00001 -0.00007 0.00036 -0.00009 -0.00012 90 13 C 1S 0.00025 -0.00024 0.00049 -0.00004 -0.00008 91 2S -0.00027 0.00061 -0.00059 0.00019 0.00018 92 2PX -0.00029 0.00132 -0.00705 0.00132 0.00217 93 2PY 0.00016 -0.00104 0.00235 -0.00025 -0.00072 94 2PZ 0.00001 -0.00022 0.00378 -0.00099 -0.00210 95 3S -0.00013 0.00051 -0.00093 0.00013 -0.00089 96 3PX -0.00045 0.00143 -0.00533 0.00126 0.00255 97 3PY -0.00007 -0.00009 0.00099 0.00028 -0.00011 98 3PZ 0.00012 -0.00046 0.00338 -0.00075 -0.00089 99 4XX 0.00008 0.00003 -0.00018 -0.00001 0.00017 100 4YY -0.00001 -0.00008 0.00008 -0.00001 0.00000 101 4ZZ -0.00007 0.00005 0.00000 0.00002 -0.00011 102 4XY -0.00002 0.00006 0.00013 0.00002 -0.00005 103 4XZ -0.00004 0.00001 0.00013 -0.00001 0.00004 104 4YZ 0.00002 -0.00006 -0.00001 0.00001 0.00000 105 14 H 1S 0.00002 -0.00052 0.00099 -0.00004 -0.00026 106 2S 0.00017 -0.00082 0.00131 -0.00034 -0.00033 107 15 H 1S -0.00019 0.00008 -0.00047 0.00005 0.00012 108 2S -0.00039 0.00020 -0.00116 0.00027 0.00004 109 16 H 1S -0.00035 0.00062 0.00033 -0.00023 -0.00067 110 2S -0.00047 0.00051 0.00052 -0.00020 -0.00091 16 17 18 19 20 16 2 H 1S 0.21374 17 2S 0.16401 0.14098 18 3 H 1S -0.03501 -0.06190 0.21341 19 2S -0.05958 -0.06639 0.15853 0.13119 20 4 C 1S 0.01242 0.01457 0.01198 0.01418 2.05352 21 2S -0.02852 -0.03079 -0.02789 -0.03018 -0.06122 22 2PX 0.00104 0.00203 0.00798 0.02707 -0.00456 23 2PY 0.03458 0.06088 0.03405 0.05851 -0.00036 24 2PZ -0.02101 -0.04791 0.01788 0.03796 0.00228 25 3S -0.03961 -0.03509 -0.03240 -0.02840 -0.17669 26 3PX -0.00167 0.00211 -0.00194 0.01002 0.00415 27 3PY 0.01817 0.02257 0.01561 0.01907 -0.00868 28 3PZ -0.00857 -0.01962 0.00994 0.01553 -0.00266 29 4XX 0.00075 0.00136 0.00127 0.00228 -0.01189 30 4YY 0.00259 -0.00004 0.00276 0.00014 -0.01727 31 4ZZ 0.00098 0.00262 0.00026 0.00128 -0.01945 32 4XY -0.00462 -0.00472 0.00149 0.00201 -0.00201 33 4XZ -0.00062 -0.00078 0.00036 0.00118 -0.00324 34 4YZ -0.00808 -0.00850 0.00926 0.00932 0.00072 35 5 H 1S 0.02842 0.04792 -0.02646 -0.03028 -0.06041 36 2S 0.04782 0.06213 -0.03028 -0.03272 -0.01357 37 6 H 1S -0.02592 -0.03012 0.02842 0.04782 -0.05967 38 2S -0.03012 -0.03385 0.04792 0.06213 -0.01214 39 7 C 1S 0.00514 0.00330 0.00322 0.00148 -0.00077 40 2S -0.01084 -0.00762 -0.01070 -0.00607 0.00210 41 2PX -0.01768 -0.02168 -0.01330 -0.00293 0.00071 42 2PY -0.00190 -0.00524 0.00071 0.00173 0.00389 43 2PZ -0.00957 -0.00545 0.01809 0.02085 0.00145 44 3S -0.02578 -0.02035 -0.00295 0.00099 -0.00043 45 3PX -0.00616 -0.00864 -0.02054 -0.01191 0.00061 46 3PY -0.00369 -0.00477 0.00098 0.00062 0.00099 47 3PZ 0.00408 0.00652 0.00783 0.00749 0.00143 48 4XX 0.00332 0.00186 0.00128 -0.00014 -0.00030 49 4YY -0.00054 0.00006 -0.00152 -0.00127 -0.00037 50 4ZZ -0.00216 -0.00155 0.00057 0.00161 0.00055 51 4XY -0.00038 -0.00062 -0.00047 -0.00024 -0.00038 52 4XZ 0.00028 0.00071 -0.00210 -0.00123 0.00015 53 4YZ -0.00020 -0.00023 0.00025 0.00041 0.00002 54 8 H 1S -0.01413 -0.01094 0.00212 0.00969 0.00319 55 2S -0.01153 -0.00872 0.00486 0.01213 0.00314 56 9 H 1S -0.00377 -0.00004 -0.00744 -0.00628 -0.00222 57 2S 0.00101 0.00348 -0.00371 -0.00504 -0.00190 58 10 C 1S -0.00227 -0.00176 0.00121 0.00150 -0.00076 59 2S 0.00716 0.00867 -0.00490 -0.00510 0.00173 60 2PX -0.00651 0.00261 -0.02269 -0.01161 0.00843 61 2PY -0.00532 -0.00174 -0.00095 -0.00116 0.00179 62 2PZ 0.01386 0.00725 0.01326 -0.00544 -0.00471 63 3S 0.00577 0.00377 -0.00687 -0.00596 0.00106 64 3PX -0.00733 -0.00078 -0.01789 -0.00643 0.00611 65 3PY -0.01461 -0.01257 0.00428 0.00565 0.00041 66 3PZ 0.01217 0.00601 0.00766 -0.00270 -0.00345 67 4XX -0.00075 -0.00106 -0.00047 -0.00030 -0.00027 68 4YY 0.00058 0.00074 -0.00028 -0.00033 -0.00007 69 4ZZ 0.00014 0.00016 0.00065 0.00086 0.00001 70 4XY 0.00013 0.00046 0.00056 0.00105 0.00021 71 4XZ 0.00013 0.00013 -0.00059 -0.00018 0.00009 72 4YZ -0.00063 -0.00113 -0.00016 0.00004 -0.00029 73 11 H 1S -0.00175 -0.00250 -0.00008 0.00583 -0.00024 74 2S -0.00723 -0.00831 0.00270 0.00926 -0.00033 75 12 C 1S -0.00027 -0.00052 0.00012 -0.00009 -0.00092 76 2S -0.00010 -0.00035 -0.00019 0.00093 0.00164 77 2PX 0.00637 0.01571 0.00082 0.01231 0.00923 78 2PY -0.00235 -0.00813 0.00293 0.00462 -0.00124 79 2PZ -0.00553 -0.01701 0.00086 -0.00505 -0.00618 80 3S 0.00785 0.00697 0.00624 0.00244 -0.00032 81 3PX 0.00665 0.01433 0.00422 0.00973 0.00732 82 3PY -0.01016 -0.01284 0.00523 0.00642 -0.00165 83 3PZ -0.00404 -0.01131 0.00408 -0.00184 -0.00608 84 4XX 0.00035 0.00044 0.00074 0.00060 -0.00055 85 4YY -0.00008 -0.00019 -0.00040 -0.00044 0.00000 86 4ZZ -0.00019 -0.00017 -0.00013 0.00001 -0.00011 87 4XY 0.00050 0.00013 0.00111 0.00074 -0.00019 88 4XZ 0.00015 0.00015 0.00018 0.00028 0.00019 89 4YZ -0.00087 -0.00080 -0.00081 -0.00003 0.00038 90 13 C 1S -0.00160 -0.00210 -0.00115 -0.00168 -0.00256 91 2S 0.00359 0.00411 0.00408 0.00486 0.00406 92 2PX 0.01481 0.02324 0.01331 0.00962 -0.00342 93 2PY -0.00644 -0.01025 -0.00644 -0.01000 0.00243 94 2PZ -0.00574 -0.00357 -0.00951 -0.01042 0.00485 95 3S 0.00757 0.00915 -0.00188 -0.00028 0.01325 96 3PX 0.01048 0.01492 0.01779 0.01435 0.00295 97 3PY 0.00059 -0.00133 0.00157 -0.00089 -0.00058 98 3PZ -0.00979 -0.00913 -0.00401 -0.00345 0.00093 99 4XX -0.00052 -0.00121 0.00037 0.00007 -0.00164 100 4YY -0.00035 -0.00060 -0.00028 -0.00052 0.00014 101 4ZZ 0.00076 0.00157 0.00012 0.00035 0.00040 102 4XY 0.00029 0.00023 0.00027 0.00029 0.00022 103 4XZ -0.00005 -0.00005 0.00022 0.00051 0.00071 104 4YZ -0.00013 -0.00005 -0.00024 -0.00004 -0.00004 105 14 H 1S -0.00271 -0.00483 -0.00268 -0.00466 0.00347 106 2S -0.00612 -0.00825 -0.00589 -0.00714 0.00110 107 15 H 1S 0.00104 0.00193 0.00060 -0.00015 0.00040 108 2S 0.00456 0.00605 0.00115 -0.00087 0.00015 109 16 H 1S 0.00304 0.00761 0.00016 0.00109 0.00474 110 2S 0.00479 0.00897 -0.00139 -0.00003 0.00430 21 22 23 24 25 21 2S 0.31840 22 2PX 0.00942 0.33459 23 2PY -0.00294 0.00635 0.40949 24 2PZ -0.00574 0.02676 -0.00394 0.40273 25 3S 0.27902 -0.03083 0.03257 0.01010 0.26809 26 3PX -0.00263 0.22242 -0.01246 -0.02503 -0.03197 27 3PY 0.01920 -0.02152 0.14747 0.00052 0.03173 28 3PZ 0.00239 -0.03113 0.00387 0.16979 0.01402 29 4XX -0.01402 0.00009 0.00297 0.00534 -0.01144 30 4YY -0.00128 -0.00140 -0.01099 0.00035 -0.00140 31 4ZZ 0.00206 0.00165 0.01685 -0.00590 0.00418 32 4XY 0.00417 -0.00331 0.00471 0.00820 0.00577 33 4XZ 0.00690 0.00541 0.00611 0.00626 0.00648 34 4YZ -0.00157 0.00839 -0.00141 0.01830 -0.00181 35 5 H 1S 0.11797 -0.03311 0.12937 -0.22606 0.11142 36 2S 0.03667 -0.02901 0.10212 -0.19462 0.03450 37 6 H 1S 0.11512 0.11538 0.12865 0.19705 0.11092 38 2S 0.03320 0.10870 0.10309 0.17359 0.03357 39 7 C 1S 0.00170 -0.01028 -0.00135 0.00347 0.00222 40 2S -0.00229 0.02512 0.00317 -0.00944 -0.01074 41 2PX -0.00162 0.01728 0.02037 -0.00584 -0.00011 42 2PY -0.00679 0.01300 0.01671 -0.00478 -0.03111 43 2PZ -0.00118 0.00335 -0.01131 -0.00097 -0.01702 44 3S -0.00167 0.02967 -0.00246 -0.00404 -0.01231 45 3PX -0.00112 0.01912 0.02232 -0.01246 0.00143 46 3PY -0.00327 -0.00500 0.00002 0.00231 -0.01133 47 3PZ -0.00169 -0.00166 -0.00998 -0.00576 -0.01039 48 4XX 0.00053 -0.00921 0.00243 0.00274 0.00223 49 4YY 0.00082 -0.00046 -0.00150 0.00017 0.00200 50 4ZZ -0.00093 0.00567 0.00023 -0.00179 -0.00284 51 4XY 0.00057 -0.00220 -0.00098 0.00077 0.00072 52 4XZ -0.00021 0.00352 -0.00067 -0.00119 -0.00133 53 4YZ 0.00007 -0.00013 0.00062 -0.00008 0.00013 54 8 H 1S -0.00482 0.02941 0.00092 -0.00972 -0.02382 55 2S -0.00532 0.03191 0.00131 -0.00728 -0.02047 56 9 H 1S 0.00420 0.00163 -0.01141 -0.00036 0.01707 57 2S 0.00337 -0.01454 -0.01316 0.00531 0.01731 58 10 C 1S 0.00096 -0.00316 -0.00075 0.00047 0.00300 59 2S -0.00250 0.01060 0.00029 -0.00221 -0.00928 60 2PX -0.01795 0.09611 -0.00687 -0.02817 -0.04311 61 2PY -0.00226 0.01810 -0.00461 -0.00305 -0.00821 62 2PZ 0.01128 -0.06985 0.01028 0.01971 0.02168 63 3S 0.00218 0.01195 0.01207 -0.00126 -0.00116 64 3PX -0.01143 0.08472 -0.00569 -0.02741 -0.02660 65 3PY 0.00017 0.02463 -0.00242 0.00356 -0.00499 66 3PZ 0.00839 -0.05709 0.01269 0.01351 0.02146 67 4XX 0.00038 -0.00127 0.00087 0.00003 0.00062 68 4YY 0.00014 0.00046 -0.00069 0.00022 0.00077 69 4ZZ -0.00017 0.00113 -0.00034 -0.00048 -0.00078 70 4XY -0.00062 0.00004 -0.00096 0.00042 -0.00131 71 4XZ -0.00018 0.00077 0.00037 -0.00019 -0.00065 72 4YZ 0.00063 0.00004 0.00096 0.00003 0.00173 73 11 H 1S 0.00010 0.00214 0.00043 -0.00029 0.00196 74 2S 0.00017 0.00754 0.00329 -0.00044 0.00311 75 12 C 1S 0.00093 -0.00579 -0.00006 -0.00133 0.00166 76 2S -0.00296 0.02106 -0.00110 0.00370 -0.00184 77 2PX -0.02276 0.03151 -0.01311 0.00207 -0.03878 78 2PY 0.00163 -0.00074 0.00415 0.00472 0.00787 79 2PZ 0.01403 -0.00006 0.01318 0.00063 0.04003 80 3S -0.00152 -0.01163 0.00766 0.01642 0.00627 81 3PX -0.01866 0.02340 -0.01230 0.00060 -0.03451 82 3PY 0.00412 0.00784 0.00608 0.01412 0.00533 83 3PZ 0.01165 -0.01720 0.01606 0.01048 0.02740 84 4XX 0.00051 -0.00679 0.00077 0.00205 0.00090 85 4YY -0.00014 0.00301 -0.00063 -0.00020 -0.00117 86 4ZZ -0.00020 0.00346 -0.00028 -0.00160 -0.00029 87 4XY 0.00035 -0.00409 0.00062 0.00177 0.00123 88 4XZ -0.00053 -0.00004 0.00006 0.00076 -0.00033 89 4YZ -0.00050 0.00560 -0.00075 -0.00159 -0.00078 90 13 C 1S 0.00380 0.00790 0.00158 -0.00110 0.01431 91 2S -0.01425 -0.01084 -0.00545 0.00357 -0.01601 92 2PX 0.00235 -0.13039 0.01919 0.04156 -0.00078 93 2PY 0.00005 0.03559 -0.01603 -0.00996 -0.02205 94 2PZ -0.00956 0.06608 -0.01425 -0.04678 -0.00704 95 3S -0.01550 -0.01896 -0.01333 -0.01478 -0.01693 96 3PX -0.00439 -0.09265 0.01676 0.04525 -0.00442 97 3PY -0.00233 0.02060 -0.00174 -0.00274 -0.01023 98 3PZ -0.00296 0.05814 -0.00876 -0.02357 -0.00329 99 4XX 0.00343 -0.00496 0.00433 0.00374 0.00551 100 4YY -0.00094 0.00098 -0.00240 0.00052 -0.00241 101 4ZZ -0.00184 0.00129 -0.00054 -0.00301 -0.00225 102 4XY -0.00089 0.00369 0.00078 -0.00144 -0.00076 103 4XZ -0.00175 0.00347 -0.00173 0.00111 -0.00200 104 4YZ 0.00045 -0.00019 -0.00035 0.00038 0.00024 105 14 H 1S -0.00530 0.01322 -0.01492 -0.00141 -0.02106 106 2S 0.00024 0.01572 -0.01229 -0.00129 -0.01269 107 15 H 1S -0.00059 -0.00706 -0.00015 0.00176 -0.00442 108 2S -0.00195 -0.01674 0.00182 -0.00234 -0.00579 109 16 H 1S -0.01355 0.00942 -0.00559 -0.01723 -0.01158 110 2S -0.01194 0.01759 -0.00353 -0.02004 -0.01230 26 27 28 29 30 26 3PX 0.15515 27 3PY -0.02195 0.05868 28 3PZ -0.04069 0.00548 0.07838 29 4XX -0.00030 -0.00017 0.00225 0.00097 30 4YY -0.00067 -0.00345 0.00016 0.00004 0.00063 31 4ZZ 0.00096 0.00611 -0.00243 0.00006 -0.00033 32 4XY -0.00295 0.00254 0.00363 -0.00023 -0.00011 33 4XZ 0.00250 0.00251 0.00214 -0.00020 -0.00017 34 4YZ 0.00362 -0.00123 0.00701 0.00036 0.00003 35 5 H 1S -0.00672 0.05532 -0.08931 -0.00710 -0.00364 36 2S -0.00359 0.03974 -0.07810 -0.00336 -0.00277 37 6 H 1S 0.04792 0.04804 0.07406 -0.00149 -0.00379 38 2S 0.05001 0.03361 0.06248 0.00138 -0.00289 39 7 C 1S -0.00842 0.00013 0.00314 -0.00010 0.00025 40 2S 0.02326 0.00067 -0.00860 0.00020 -0.00027 41 2PX 0.02867 0.00560 -0.02173 -0.00201 -0.00029 42 2PY 0.01577 0.01432 -0.00651 0.00001 -0.00016 43 2PZ -0.00377 -0.00078 0.00104 0.00153 0.00001 44 3S 0.02613 -0.00149 -0.00598 0.00004 -0.00013 45 3PX 0.02602 0.00733 -0.01976 -0.00185 -0.00045 46 3PY -0.00057 0.00295 0.00084 0.00011 0.00007 47 3PZ -0.00575 -0.00246 0.00068 0.00130 0.00012 48 4XX -0.00724 0.00226 0.00269 -0.00012 0.00008 49 4YY -0.00038 -0.00112 0.00012 0.00000 -0.00001 50 4ZZ 0.00457 -0.00039 -0.00197 0.00009 -0.00007 51 4XY -0.00124 -0.00031 0.00028 -0.00003 0.00002 52 4XZ 0.00268 -0.00049 -0.00097 0.00005 -0.00004 53 4YZ -0.00022 0.00040 -0.00004 -0.00003 -0.00002 54 8 H 1S 0.02464 0.00136 -0.01134 0.00073 -0.00035 55 2S 0.02486 -0.00061 -0.00980 0.00072 -0.00047 56 9 H 1S -0.00005 -0.01004 0.00035 -0.00001 0.00002 57 2S -0.01304 -0.00941 0.00568 0.00024 0.00017 58 10 C 1S -0.00159 -0.00112 0.00112 -0.00019 -0.00014 59 2S 0.00672 0.00231 -0.00095 0.00045 0.00021 60 2PX 0.08120 -0.01737 -0.02879 0.00223 -0.00093 61 2PY 0.01574 -0.00312 -0.00965 0.00032 0.00038 62 2PZ -0.06069 0.01997 0.02770 -0.00105 0.00077 63 3S 0.00821 0.01035 -0.00477 -0.00084 0.00025 64 3PX 0.06983 -0.01450 -0.02843 0.00094 -0.00080 65 3PY 0.01867 -0.00137 -0.00468 -0.00021 0.00013 66 3PZ -0.04734 0.01515 0.01741 -0.00102 0.00040 67 4XX -0.00024 0.00044 -0.00029 -0.00011 -0.00001 68 4YY 0.00007 -0.00070 0.00013 0.00005 -0.00001 69 4ZZ 0.00056 -0.00020 -0.00016 0.00005 -0.00001 70 4XY -0.00004 -0.00087 0.00009 0.00025 -0.00004 71 4XZ 0.00067 0.00022 -0.00024 0.00001 -0.00002 72 4YZ 0.00031 0.00064 -0.00063 -0.00021 -0.00001 73 11 H 1S 0.00207 -0.00099 -0.00257 -0.00017 -0.00019 74 2S 0.00690 -0.00063 -0.00482 -0.00033 -0.00039 75 12 C 1S -0.00638 0.00074 -0.00092 -0.00053 -0.00001 76 2S 0.01554 -0.00435 -0.00300 0.00065 -0.00027 77 2PX 0.02559 -0.02216 -0.00592 0.00651 -0.00136 78 2PY -0.00123 0.00146 0.00439 -0.00065 -0.00048 79 2PZ 0.00021 0.01424 -0.00714 -0.00409 0.00008 80 3S -0.01255 0.00112 0.01137 0.00085 -0.00014 81 3PX 0.01630 -0.01570 -0.00067 0.00454 -0.00058 82 3PY 0.00456 0.00395 0.00472 -0.00067 -0.00016 83 3PZ -0.01451 0.01510 0.00501 -0.00287 0.00025 84 4XX -0.00500 0.00040 0.00208 0.00018 -0.00003 85 4YY 0.00212 0.00025 -0.00067 -0.00007 0.00008 86 4ZZ 0.00269 -0.00058 -0.00097 -0.00010 -0.00002 87 4XY -0.00347 0.00080 0.00134 0.00004 0.00002 88 4XZ 0.00001 -0.00042 0.00051 0.00008 -0.00004 89 4YZ 0.00462 -0.00091 -0.00219 -0.00004 -0.00003 90 13 C 1S -0.00087 0.00482 0.00024 -0.00118 -0.00024 91 2S -0.00188 -0.00912 0.00163 0.00263 -0.00046 92 2PX -0.09836 0.00744 0.04483 0.00481 -0.00048 93 2PY 0.02488 0.00849 -0.01117 -0.00242 0.00228 94 2PZ 0.05702 -0.01483 -0.02887 -0.00326 -0.00002 95 3S -0.00537 -0.01274 -0.00638 0.00248 -0.00042 96 3PX -0.07297 0.00634 0.03906 0.00426 -0.00043 97 3PY 0.01329 0.00387 -0.00370 -0.00074 0.00084 98 3PZ 0.04671 -0.00842 -0.01946 -0.00213 0.00005 99 4XX -0.00428 0.00282 0.00231 -0.00034 -0.00004 100 4YY 0.00082 -0.00016 -0.00028 0.00001 0.00017 101 4ZZ 0.00140 -0.00159 -0.00104 0.00021 -0.00008 102 4XY 0.00259 0.00013 -0.00129 -0.00001 -0.00002 103 4XZ 0.00254 -0.00150 0.00007 0.00015 -0.00002 104 4YZ -0.00023 -0.00008 0.00002 0.00007 0.00000 105 14 H 1S 0.01105 0.00161 -0.00475 -0.00020 0.00138 106 2S 0.01225 0.00401 -0.00582 -0.00105 0.00131 107 15 H 1S -0.00599 -0.00100 0.00698 0.00003 0.00004 108 2S -0.01280 0.00008 0.00775 0.00022 -0.00001 109 16 H 1S 0.01377 -0.01492 -0.00634 0.00098 -0.00082 110 2S 0.01735 -0.01186 -0.00787 0.00058 -0.00069 31 32 33 34 35 31 4ZZ 0.00100 32 4XY 0.00014 0.00077 33 4XZ 0.00024 0.00031 0.00045 34 4YZ -0.00031 0.00029 0.00032 0.00153 35 5 H 1S 0.00958 -0.00123 0.00070 -0.01282 0.21341 36 2S 0.00718 -0.00266 -0.00109 -0.01156 0.15853 37 6 H 1S 0.00410 0.00668 0.00914 0.01110 -0.03501 38 2S 0.00249 0.00518 0.00655 0.01121 -0.06190 39 7 C 1S -0.00024 -0.00049 -0.00004 0.00008 -0.00115 40 2S 0.00061 0.00059 0.00019 -0.00018 0.00408 41 2PX 0.00132 0.00705 0.00132 -0.00217 0.01331 42 2PY 0.00104 0.00235 0.00025 -0.00072 0.00644 43 2PZ -0.00022 -0.00378 -0.00099 0.00210 -0.00951 44 3S 0.00051 0.00093 0.00013 0.00089 -0.00188 45 3PX 0.00143 0.00533 0.00126 -0.00255 0.01779 46 3PY 0.00009 0.00099 -0.00028 -0.00011 -0.00157 47 3PZ -0.00046 -0.00338 -0.00075 0.00089 -0.00401 48 4XX 0.00003 0.00018 -0.00001 -0.00017 0.00037 49 4YY -0.00008 -0.00008 -0.00001 0.00000 -0.00028 50 4ZZ 0.00005 0.00000 0.00002 0.00011 0.00012 51 4XY -0.00006 0.00013 -0.00002 -0.00005 -0.00027 52 4XZ 0.00001 -0.00013 -0.00001 -0.00004 0.00022 53 4YZ 0.00006 -0.00001 -0.00001 0.00000 0.00024 54 8 H 1S 0.00062 -0.00034 -0.00023 0.00067 0.00016 55 2S 0.00051 -0.00052 -0.00020 0.00091 -0.00139 56 9 H 1S -0.00052 -0.00099 -0.00004 0.00026 -0.00268 57 2S -0.00082 -0.00131 -0.00034 0.00033 -0.00588 58 10 C 1S -0.00018 0.00011 -0.00010 -0.00002 0.00012 59 2S 0.00016 -0.00079 0.00015 0.00001 -0.00019 60 2PX -0.00024 -0.00063 0.00040 0.00016 0.00082 61 2PY -0.00005 0.00011 0.00036 0.00040 -0.00293 62 2PZ 0.00027 -0.00051 -0.00027 -0.00023 0.00086 63 3S 0.00059 0.00117 0.00118 -0.00075 0.00624 64 3PX 0.00005 -0.00007 0.00063 -0.00012 0.00422 65 3PY 0.00004 0.00078 0.00060 0.00102 -0.00523 66 3PZ 0.00031 0.00047 0.00002 -0.00079 0.00408 67 4XX 0.00004 0.00033 0.00003 -0.00012 0.00074 68 4YY -0.00005 -0.00013 0.00001 0.00004 -0.00040 69 4ZZ 0.00000 -0.00017 -0.00005 0.00007 -0.00013 70 4XY -0.00012 -0.00025 -0.00006 0.00012 -0.00111 71 4XZ 0.00003 0.00002 0.00000 -0.00003 0.00018 72 4YZ 0.00007 0.00036 0.00009 -0.00012 0.00081 73 11 H 1S 0.00008 0.00047 0.00005 -0.00012 0.00060 74 2S 0.00020 0.00116 0.00027 -0.00004 0.00115 75 12 C 1S -0.00013 -0.00015 -0.00039 -0.00017 0.00121 76 2S -0.00026 0.00038 0.00102 0.00031 -0.00490 77 2PX -0.00277 -0.00541 -0.00065 0.00223 -0.02269 78 2PY -0.00010 0.00134 0.00062 -0.00033 0.00095 79 2PZ 0.00097 0.00528 0.00185 -0.00193 0.01326 80 3S -0.00009 -0.00025 0.00055 0.00061 -0.00687 81 3PX -0.00171 -0.00491 -0.00095 0.00209 -0.01789 82 3PY 0.00014 0.00180 0.00092 0.00063 -0.00428 83 3PZ 0.00104 0.00365 0.00110 -0.00090 0.00766 84 4XX -0.00007 -0.00010 -0.00011 0.00003 -0.00047 85 4YY 0.00000 0.00001 0.00008 0.00003 -0.00028 86 4ZZ 0.00010 0.00002 -0.00005 -0.00001 0.00065 87 4XY -0.00006 -0.00006 0.00001 0.00004 -0.00056 88 4XZ 0.00000 -0.00002 -0.00005 0.00005 -0.00059 89 4YZ -0.00002 0.00009 0.00007 -0.00001 0.00016 90 13 C 1S 0.00012 0.00107 0.00073 -0.00035 0.00322 91 2S -0.00122 -0.00259 -0.00185 0.00098 -0.01070 92 2PX -0.00081 -0.00464 -0.00330 0.00175 -0.01330 93 2PY -0.00039 -0.00003 0.00138 0.00003 -0.00071 94 2PZ 0.00248 0.00109 -0.00237 -0.00109 0.01809 95 3S -0.00143 -0.00318 -0.00234 -0.00022 -0.00295 96 3PX -0.00109 -0.00343 -0.00186 0.00223 -0.02054 97 3PY 0.00004 -0.00033 0.00059 0.00035 -0.00098 98 3PZ 0.00124 0.00132 -0.00034 -0.00018 0.00783 99 4XX 0.00020 0.00058 0.00024 -0.00009 0.00128 100 4YY -0.00015 -0.00006 0.00004 0.00006 -0.00152 101 4ZZ 0.00005 -0.00032 -0.00025 0.00000 0.00057 102 4XY 0.00005 -0.00001 0.00009 -0.00002 0.00047 103 4XZ -0.00009 -0.00012 -0.00006 0.00017 -0.00210 104 4YZ -0.00009 0.00000 0.00010 -0.00001 -0.00025 105 14 H 1S -0.00106 -0.00117 0.00026 0.00050 -0.00744 106 2S -0.00064 0.00020 0.00086 0.00005 -0.00371 107 15 H 1S 0.00041 -0.00032 -0.00040 0.00018 -0.00008 108 2S 0.00054 -0.00093 -0.00103 -0.00003 0.00270 109 16 H 1S 0.00079 -0.00178 -0.00308 0.00029 0.00212 110 2S 0.00099 -0.00153 -0.00236 0.00001 0.00487 36 37 38 39 40 36 2S 0.13119 37 6 H 1S -0.05958 0.21374 38 2S -0.06639 0.16401 0.14098 39 7 C 1S -0.00168 -0.00160 -0.00210 2.05425 40 2S 0.00486 0.00359 0.00411 -0.06205 0.32094 41 2PX 0.00962 0.01481 0.02324 0.00349 -0.00576 42 2PY 0.01000 0.00644 0.01025 -0.00010 0.00101 43 2PZ -0.01042 -0.00574 -0.00357 -0.00104 0.00086 44 3S -0.00028 0.00757 0.00915 -0.18607 0.29398 45 3PX 0.01435 0.01048 0.01493 -0.00864 0.01665 46 3PY 0.00089 -0.00059 0.00133 -0.00233 -0.00392 47 3PZ -0.00345 -0.00979 -0.00913 -0.00057 0.00367 48 4XX 0.00007 -0.00052 -0.00121 -0.01206 -0.01324 49 4YY -0.00052 -0.00035 -0.00060 -0.01917 0.00196 50 4ZZ 0.00035 0.00076 0.00157 -0.01741 -0.00176 51 4XY -0.00029 -0.00029 -0.00023 0.00079 -0.00222 52 4XZ 0.00051 -0.00005 -0.00005 -0.00360 0.00789 53 4YZ 0.00004 0.00013 0.00005 -0.00173 0.00353 54 8 H 1S 0.00109 0.00304 0.00761 -0.05966 0.11701 55 2S -0.00003 0.00479 0.00897 -0.01049 0.03262 56 9 H 1S -0.00466 -0.00271 -0.00483 -0.05938 0.11538 57 2S -0.00714 -0.00612 -0.00825 -0.01254 0.03272 58 10 C 1S -0.00009 -0.00027 -0.00052 0.01817 -0.03454 59 2S 0.00093 -0.00010 -0.00035 -0.03682 0.06407 60 2PX 0.01231 0.00637 0.01571 -0.06058 0.12265 61 2PY -0.00462 0.00235 0.00813 0.04019 -0.08079 62 2PZ -0.00505 -0.00553 -0.01701 -0.04201 0.08138 63 3S 0.00244 0.00785 0.00697 0.00356 0.01329 64 3PX 0.00973 0.00665 0.01433 -0.01154 0.03480 65 3PY -0.00642 0.01016 0.01284 0.00628 -0.01621 66 3PZ -0.00184 -0.00404 -0.01131 0.00225 0.00320 67 4XX 0.00060 0.00035 0.00044 -0.00121 0.00191 68 4YY -0.00044 -0.00008 -0.00019 0.00068 -0.00234 69 4ZZ 0.00001 -0.00019 -0.00017 -0.00017 -0.00038 70 4XY -0.00074 -0.00050 -0.00013 0.00381 -0.00714 71 4XZ 0.00028 0.00015 0.00015 -0.00305 0.00548 72 4YZ 0.00003 0.00087 0.00080 0.00358 -0.00677 73 11 H 1S -0.00016 0.00104 0.00193 0.01353 -0.02984 74 2S -0.00087 0.00456 0.00605 0.01871 -0.03661 75 12 C 1S 0.00150 -0.00227 -0.00176 -0.00373 0.00794 76 2S -0.00510 0.00716 0.00867 0.00846 -0.01832 77 2PX -0.01161 -0.00651 0.00261 0.00094 -0.00153 78 2PY 0.00116 0.00532 0.00174 -0.01232 0.03020 79 2PZ -0.00544 0.01386 0.00725 0.00758 -0.01778 80 3S -0.00596 0.00577 0.00377 0.00340 -0.01503 81 3PX -0.00643 -0.00733 -0.00078 -0.00432 0.00580 82 3PY -0.00565 0.01461 0.01257 -0.00516 0.01224 83 3PZ -0.00270 0.01217 0.00601 -0.00131 -0.00224 84 4XX -0.00030 -0.00075 -0.00106 0.00017 -0.00035 85 4YY -0.00033 0.00058 0.00074 -0.00089 0.00193 86 4ZZ 0.00086 0.00014 0.00016 -0.00051 0.00117 87 4XY -0.00105 -0.00013 -0.00046 0.00189 -0.00394 88 4XZ -0.00018 0.00013 0.00013 -0.00008 0.00032 89 4YZ -0.00004 0.00063 0.00113 0.00115 -0.00226 90 13 C 1S 0.00148 0.00514 0.00330 -0.00349 0.00574 91 2S -0.00607 -0.01084 -0.00762 0.00574 -0.01368 92 2PX -0.00293 -0.01768 -0.02168 0.00506 -0.01288 93 2PY -0.00173 0.00190 0.00524 -0.00997 0.02257 94 2PZ 0.02085 -0.00957 -0.00545 -0.00413 0.00707 95 3S 0.00099 -0.02578 -0.02035 0.01901 -0.02762 96 3PX -0.01191 -0.00616 -0.00864 0.00537 -0.01183 97 3PY -0.00062 0.00369 0.00477 -0.00662 0.00799 98 3PZ 0.00749 0.00408 0.00652 -0.00257 0.00503 99 4XX -0.00014 0.00332 0.00186 -0.00011 -0.00052 100 4YY -0.00127 -0.00054 0.00006 -0.00063 0.00058 101 4ZZ 0.00161 -0.00216 -0.00155 -0.00023 -0.00003 102 4XY 0.00024 0.00037 0.00062 0.00037 -0.00075 103 4XZ -0.00123 0.00028 0.00071 0.00001 0.00023 104 4YZ -0.00041 0.00020 0.00023 0.00028 -0.00044 105 14 H 1S -0.00628 -0.00377 -0.00004 -0.00330 0.00735 106 2S -0.00504 0.00101 0.00348 -0.00460 0.01134 107 15 H 1S 0.00583 -0.00175 -0.00250 -0.00815 0.01813 108 2S 0.00926 -0.00722 -0.00831 -0.01260 0.02654 109 16 H 1S 0.00969 -0.01413 -0.01094 0.00100 -0.00400 110 2S 0.01214 -0.01153 -0.00872 -0.00553 0.00771 41 42 43 44 45 41 2PX 0.34491 42 2PY -0.01981 0.41157 43 2PZ 0.04199 0.00804 0.39499 44 3S -0.00578 0.02496 -0.01285 0.29360 45 3PX 0.21362 0.01047 -0.03275 0.01442 0.14698 46 3PY -0.01110 0.15865 -0.00481 0.00878 0.00110 47 3PZ -0.02560 -0.01135 0.17887 -0.00704 -0.04350 48 4XX -0.00717 0.00468 -0.00165 -0.01168 -0.00450 49 4YY 0.00211 -0.02169 -0.00487 0.00237 0.00089 50 4ZZ 0.01053 0.01175 0.01223 -0.00049 0.00552 51 4XY 0.00869 -0.00208 0.00474 -0.00233 0.00434 52 4XZ -0.00226 0.00646 0.00233 0.00681 -0.00061 53 4YZ 0.00377 -0.00303 0.01286 0.00270 0.00056 54 8 H 1S 0.08718 0.09674 0.23032 0.10621 0.03403 55 2S 0.07589 0.08705 0.19209 0.02521 0.02684 56 9 H 1S 0.01431 -0.26258 -0.03177 0.09514 0.00565 57 2S -0.00327 -0.22957 -0.02954 0.01885 -0.00969 58 10 C 1S 0.05262 -0.04313 0.04335 -0.01283 0.01340 59 2S -0.11175 0.08787 -0.08894 0.04326 -0.03708 60 2PX 0.02711 0.14311 -0.20081 0.14687 0.05441 61 2PY 0.13618 -0.06557 0.08626 -0.06679 0.06435 62 2PZ -0.23471 0.07483 -0.01432 0.09529 -0.13950 63 3S -0.03144 0.07274 -0.05535 -0.00901 0.00838 64 3PX 0.08927 0.04351 -0.08567 0.04150 0.07208 65 3PY 0.06381 -0.00186 0.02825 -0.00702 0.03493 66 3PZ -0.09102 -0.00821 0.02808 0.00072 -0.06042 67 4XX 0.00893 0.00381 -0.00404 0.00269 0.00635 68 4YY 0.00042 -0.01359 0.00063 -0.00283 -0.00085 69 4ZZ -0.00080 0.00212 0.01098 -0.00104 -0.00210 70 4XY 0.00202 0.00025 0.00879 -0.00886 -0.00037 71 4XZ -0.00164 0.00700 0.00133 0.00402 0.00000 72 4YZ 0.00856 0.00031 0.00073 -0.00889 0.00614 73 11 H 1S 0.03036 -0.00670 0.03096 -0.05976 0.02197 74 2S 0.07192 -0.01065 0.06429 -0.06334 0.04082 75 12 C 1S -0.00747 0.01273 -0.00266 0.01026 -0.00404 76 2S 0.02305 -0.03052 0.00966 -0.02714 0.01253 77 2PX 0.00014 -0.00273 0.01512 -0.03810 -0.00316 78 2PY -0.03037 0.03517 -0.01641 0.02681 -0.01658 79 2PZ 0.02216 -0.01219 -0.00584 -0.06091 0.03661 80 3S -0.03559 -0.07140 -0.02186 -0.01323 -0.02712 81 3PX -0.04159 0.00941 0.00318 0.00002 -0.03214 82 3PY 0.00432 0.04053 -0.01186 0.01431 0.00731 83 3PZ -0.01325 0.00990 -0.02636 -0.01139 0.00568 84 4XX -0.00345 -0.00074 0.00162 -0.00051 -0.00321 85 4YY -0.00071 0.00455 -0.00260 0.00194 0.00106 86 4ZZ 0.00094 0.00122 -0.00117 0.00260 0.00045 87 4XY -0.00283 -0.00604 0.00780 -0.00647 -0.00284 88 4XZ -0.00156 0.00039 -0.00036 0.00064 -0.00136 89 4YZ 0.01061 -0.00268 -0.00091 -0.00441 0.00754 90 13 C 1S 0.00506 0.00997 -0.00413 0.01901 0.00537 91 2S -0.01288 -0.02257 0.00707 -0.02762 -0.01183 92 2PX -0.09866 -0.02436 0.04288 0.01086 -0.09211 93 2PY 0.02437 0.03188 -0.01224 0.05328 0.02436 94 2PZ 0.04288 0.01224 -0.05981 0.03902 0.03352 95 3S 0.01086 -0.05328 0.03902 -0.05168 -0.00215 96 3PX -0.09211 -0.02436 0.03352 -0.00215 -0.07934 97 3PY -0.00694 0.00425 -0.02175 0.02148 0.00058 98 3PZ 0.03981 0.00916 -0.05149 0.02059 0.03417 99 4XX 0.00059 -0.00014 -0.00149 -0.00071 0.00095 100 4YY 0.00251 0.00149 0.00076 0.00126 0.00202 101 4ZZ -0.00217 -0.00083 -0.00101 0.00128 -0.00244 102 4XY 0.00074 -0.00142 0.00113 -0.00207 0.00088 103 4XZ -0.00071 -0.00021 -0.00025 0.00019 -0.00074 104 4YZ 0.00139 -0.00084 0.00026 -0.00163 0.00101 105 14 H 1S 0.01157 0.01058 0.00243 0.01846 0.01098 106 2S 0.02855 0.02339 0.00136 0.02273 0.02417 107 15 H 1S -0.02851 0.01807 -0.01343 0.04806 -0.02639 108 2S -0.05852 0.04028 -0.02439 0.05791 -0.04277 109 16 H 1S -0.00638 -0.00619 -0.01384 0.00817 -0.01122 110 2S -0.01116 0.01257 -0.00763 0.02267 -0.01321 46 47 48 49 50 46 3PY 0.06339 47 3PZ -0.00835 0.09032 48 4XX 0.00201 -0.00047 0.00137 49 4YY -0.00799 -0.00128 -0.00038 0.00173 50 4ZZ 0.00401 0.00398 -0.00011 -0.00073 0.00147 51 4XY -0.00089 0.00095 -0.00006 -0.00008 0.00040 52 4XZ 0.00213 0.00138 -0.00025 -0.00044 0.00037 53 4YZ -0.00153 0.00527 -0.00016 -0.00007 0.00035 54 8 H 1S 0.03031 0.09268 -0.00623 -0.00700 0.01231 55 2S 0.02788 0.07536 -0.00280 -0.00782 0.01165 56 9 H 1S -0.10142 -0.00373 -0.00796 0.01615 -0.00894 57 2S -0.08637 -0.00150 -0.00408 0.01425 -0.00879 58 10 C 1S -0.01244 0.00694 -0.00157 0.00093 0.00040 59 2S 0.03229 -0.01769 0.00211 -0.00239 -0.00161 60 2PX 0.06017 -0.09682 -0.01114 -0.00013 0.00022 61 2PY -0.02122 0.03503 -0.00442 0.01218 -0.00064 62 2PZ 0.03451 0.01472 0.00516 0.00022 -0.01262 63 3S 0.02183 -0.01370 0.00321 -0.00303 0.00064 64 3PX 0.01623 -0.04934 -0.00749 0.00056 0.00337 65 3PY -0.00028 0.00695 -0.00234 0.00296 0.00111 66 3PZ -0.00277 0.02144 0.00463 0.00071 -0.00592 67 4XX 0.00150 -0.00369 -0.00015 -0.00026 0.00027 68 4YY -0.00518 0.00101 -0.00020 0.00099 -0.00052 69 4ZZ 0.00041 0.00483 0.00010 -0.00060 0.00059 70 4XY -0.00023 0.00462 0.00007 -0.00025 0.00060 71 4XZ 0.00230 0.00074 0.00003 -0.00059 0.00041 72 4YZ -0.00039 -0.00083 0.00040 -0.00028 0.00037 73 11 H 1S -0.00986 0.01380 0.00337 -0.00597 0.00689 74 2S -0.01188 0.02106 0.00213 -0.00582 0.00807 75 12 C 1S 0.00603 -0.00184 0.00050 -0.00213 0.00094 76 2S -0.01629 0.00489 -0.00126 0.00484 -0.00159 77 2PX -0.00596 0.02810 -0.00663 0.00161 0.00444 78 2PY 0.00552 -0.02156 0.00249 -0.01015 0.00281 79 2PZ -0.01263 -0.00698 0.00518 0.00102 -0.00400 80 3S -0.02664 -0.00242 0.00004 0.00715 -0.00612 81 3PX 0.00409 0.01799 -0.00413 0.00041 0.00213 82 3PY 0.01219 -0.01384 0.00106 -0.00455 0.00173 83 3PZ 0.00213 -0.01561 0.00437 -0.00045 -0.00360 84 4XX 0.00005 0.00130 0.00011 -0.00016 0.00002 85 4YY 0.00143 -0.00060 0.00001 -0.00005 0.00003 86 4ZZ 0.00083 -0.00182 -0.00006 -0.00031 0.00016 87 4XY -0.00292 0.00460 0.00039 0.00006 -0.00006 88 4XZ 0.00034 -0.00056 0.00000 -0.00011 0.00000 89 4YZ -0.00163 -0.00121 -0.00025 0.00006 0.00043 90 13 C 1S 0.00662 -0.00257 -0.00011 -0.00063 -0.00023 91 2S -0.00798 0.00503 -0.00052 0.00058 -0.00003 92 2PX 0.00694 0.03981 0.00059 0.00251 -0.00217 93 2PY 0.00425 -0.00916 0.00014 -0.00149 0.00083 94 2PZ 0.02175 -0.05149 -0.00149 0.00076 -0.00101 95 3S -0.02148 0.02059 -0.00071 0.00126 0.00128 96 3PX -0.00058 0.03417 0.00095 0.00202 -0.00244 97 3PY -0.00090 -0.00958 0.00024 -0.00008 -0.00072 98 3PZ 0.00958 -0.03802 -0.00148 0.00080 -0.00053 99 4XX -0.00024 -0.00148 0.00051 -0.00010 -0.00028 100 4YY 0.00008 0.00080 -0.00010 0.00018 0.00003 101 4ZZ 0.00072 -0.00053 -0.00028 0.00003 0.00010 102 4XY -0.00110 0.00076 -0.00004 0.00016 -0.00005 103 4XZ 0.00006 -0.00038 -0.00016 -0.00004 0.00007 104 4YZ -0.00087 0.00077 -0.00011 0.00015 0.00004 105 14 H 1S -0.00157 0.00234 -0.00032 -0.00005 0.00049 106 2S 0.00356 -0.00043 -0.00044 0.00010 0.00060 107 15 H 1S 0.01033 -0.01426 0.00004 -0.00244 -0.00008 108 2S 0.02166 -0.01621 0.00063 -0.00384 -0.00048 109 16 H 1S 0.01207 -0.01514 -0.00152 0.00057 -0.00019 110 2S 0.01651 -0.01167 -0.00146 -0.00103 0.00075 51 52 53 54 55 51 4XY 0.00043 52 4XZ -0.00008 0.00052 53 4YZ 0.00027 0.00009 0.00060 54 8 H 1S 0.00347 0.00592 0.00865 0.21517 55 2S 0.00383 0.00414 0.00674 0.16106 0.13734 56 9 H 1S -0.00008 -0.00179 0.00206 -0.03501 -0.05991 57 2S -0.00038 -0.00353 0.00055 -0.06226 -0.06732 58 10 C 1S 0.00358 -0.00367 0.00315 0.01063 0.01450 59 2S -0.00724 0.00659 -0.00627 -0.02592 -0.03256 60 2PX -0.00313 0.00262 -0.00767 -0.02753 -0.05102 61 2PY -0.00091 -0.00683 -0.00088 0.00807 -0.00739 62 2PZ -0.00834 -0.00116 -0.00097 -0.03077 -0.06667 63 3S -0.00426 0.00427 -0.00432 -0.01563 -0.01437 64 3PX 0.00082 0.00094 -0.00295 -0.00233 -0.00542 65 3PY 0.00000 -0.00191 -0.00007 0.01513 0.00639 66 3PZ -0.00238 -0.00179 0.00126 -0.01443 -0.02301 67 4XX 0.00032 -0.00003 0.00006 0.00139 0.00120 68 4YY -0.00006 -0.00038 0.00000 -0.00424 -0.00403 69 4ZZ 0.00028 0.00026 0.00046 0.00727 0.00737 70 4XY 0.00025 0.00009 0.00012 0.00344 0.00517 71 4XZ -0.00003 0.00051 0.00006 0.00487 0.00407 72 4YZ 0.00024 -0.00001 0.00008 0.00010 0.00239 73 11 H 1S 0.00288 0.00464 0.00144 0.02890 0.05360 74 2S 0.00473 0.00315 0.00340 0.05049 0.07172 75 12 C 1S 0.00074 0.00090 0.00054 0.00655 0.00670 76 2S -0.00135 -0.00165 -0.00100 -0.01087 -0.01086 77 2PX 0.00115 0.00214 -0.00207 0.01523 0.02043 78 2PY 0.00482 0.00234 0.00427 0.02014 0.03651 79 2PZ -0.00131 -0.00161 0.00153 -0.01888 -0.01520 80 3S -0.00245 -0.00308 -0.00174 -0.05049 -0.04944 81 3PX -0.00037 0.00171 -0.00201 0.00366 0.00496 82 3PY 0.00141 0.00097 0.00105 0.01220 0.01549 83 3PZ -0.00155 -0.00099 0.00018 -0.02296 -0.02265 84 4XX 0.00018 0.00000 0.00009 0.00031 0.00072 85 4YY -0.00031 0.00019 -0.00026 -0.00024 -0.00122 86 4ZZ 0.00016 0.00008 0.00017 0.00110 0.00174 87 4XY 0.00008 -0.00006 0.00026 0.00078 0.00149 88 4XZ 0.00005 0.00003 0.00005 0.00009 0.00066 89 4YZ 0.00025 0.00006 0.00002 0.00083 0.00202 90 13 C 1S -0.00037 0.00001 -0.00028 0.00100 -0.00553 91 2S 0.00075 0.00023 0.00044 -0.00400 0.00771 92 2PX -0.00074 -0.00071 -0.00139 -0.00638 -0.01116 93 2PY -0.00142 0.00021 -0.00084 0.00619 -0.01257 94 2PZ -0.00113 -0.00025 -0.00026 -0.01384 -0.00763 95 3S 0.00207 0.00019 0.00163 0.00817 0.02267 96 3PX -0.00088 -0.00074 -0.00101 -0.01122 -0.01321 97 3PY -0.00110 -0.00006 -0.00087 -0.01207 -0.01650 98 3PZ -0.00076 -0.00038 -0.00077 -0.01514 -0.01167 99 4XX 0.00004 -0.00016 0.00011 -0.00152 -0.00146 100 4YY -0.00016 -0.00004 -0.00015 0.00057 -0.00103 101 4ZZ 0.00005 0.00007 -0.00004 -0.00019 0.00075 102 4XY -0.00009 -0.00004 0.00001 -0.00018 -0.00022 103 4XZ 0.00004 0.00006 0.00003 0.00031 0.00098 104 4YZ 0.00001 -0.00003 -0.00009 -0.00023 -0.00047 105 14 H 1S -0.00084 0.00007 -0.00062 0.00404 -0.00582 106 2S -0.00103 -0.00015 -0.00075 0.00878 -0.00546 107 15 H 1S 0.00061 0.00024 0.00048 0.00196 0.00239 108 2S 0.00000 0.00094 0.00007 -0.00079 -0.00091 109 16 H 1S 0.00018 0.00031 0.00023 -0.00311 0.00805 110 2S 0.00022 0.00098 0.00047 0.00805 0.01451 56 57 58 59 60 56 9 H 1S 0.21453 57 2S 0.16450 0.14219 58 10 C 1S 0.01161 0.01245 2.05245 59 2S -0.02559 -0.02489 -0.06336 0.32858 60 2PX -0.02176 -0.04248 0.00155 0.00326 0.36527 61 2PY 0.03505 0.06568 0.00015 0.00174 0.00111 62 2PZ -0.00927 -0.00281 -0.00027 0.00577 0.03664 63 3S -0.03778 -0.03147 -0.15323 0.23833 -0.03324 64 3PX -0.00447 -0.01637 0.00976 -0.02621 0.17320 65 3PY 0.00275 0.00908 0.00250 -0.00964 0.01795 66 3PZ 0.00558 0.01269 0.00749 -0.01973 -0.05718 67 4XX -0.00171 -0.00284 -0.01428 -0.00972 0.00672 68 4YY 0.00854 0.00862 -0.01705 -0.00302 -0.00288 69 4ZZ -0.00322 -0.00360 -0.01615 -0.00557 -0.00723 70 4XY -0.00362 -0.00171 -0.00069 0.00078 -0.00567 71 4XZ -0.00325 -0.00445 -0.00443 0.00937 -0.00149 72 4YZ -0.00317 -0.00201 -0.00185 0.00300 -0.00950 73 11 H 1S -0.02411 -0.02775 -0.05944 0.11208 -0.13529 74 2S -0.02502 -0.02941 -0.01170 0.02423 -0.12273 75 12 C 1S -0.00920 -0.01228 0.01697 -0.03309 0.00359 76 2S 0.02082 0.02688 -0.03309 0.05724 -0.00669 77 2PX 0.00322 0.00957 0.00359 -0.00670 0.11813 78 2PY -0.03409 -0.06054 0.07879 -0.16253 0.00195 79 2PZ 0.00359 0.01186 -0.00509 0.00446 -0.09154 80 3S 0.04952 0.05511 -0.00764 0.03588 -0.00788 81 3PX -0.00265 0.00116 -0.00098 0.00915 0.08692 82 3PY -0.02765 -0.03569 0.01464 -0.04185 0.01016 83 3PZ -0.00546 -0.00206 -0.00611 0.01400 -0.04989 84 4XX -0.00029 -0.00015 0.00247 -0.00557 -0.00011 85 4YY -0.00161 -0.00150 -0.00700 0.01225 0.00086 86 4ZZ -0.00094 -0.00196 0.00274 -0.00626 0.00110 87 4XY 0.00148 0.00229 -0.00022 -0.00009 -0.01264 88 4XZ -0.00039 -0.00062 0.00059 -0.00153 0.00056 89 4YZ 0.00084 0.00049 -0.00025 0.00009 -0.00042 90 13 C 1S -0.00330 -0.00460 -0.00373 0.00846 0.00094 91 2S 0.00735 0.01134 0.00794 -0.01832 -0.00154 92 2PX 0.01157 0.02854 -0.00747 0.02305 0.00014 93 2PY -0.01058 -0.02339 -0.01273 0.03052 0.00273 94 2PZ 0.00243 0.00137 -0.00266 0.00966 0.01512 95 3S 0.01846 0.02273 0.01026 -0.02714 -0.03810 96 3PX 0.01098 0.02417 -0.00404 0.01253 -0.00316 97 3PY 0.00157 -0.00356 -0.00603 0.01629 0.00596 98 3PZ 0.00234 -0.00043 -0.00184 0.00489 0.02810 99 4XX -0.00032 -0.00044 0.00050 -0.00126 -0.00663 100 4YY -0.00005 0.00010 -0.00213 0.00484 0.00161 101 4ZZ 0.00049 0.00060 0.00094 -0.00159 0.00444 102 4XY 0.00084 0.00103 -0.00074 0.00135 -0.00115 103 4XZ 0.00007 -0.00015 0.00090 -0.00165 0.00214 104 4YZ 0.00062 0.00075 -0.00054 0.00100 0.00207 105 14 H 1S -0.00258 -0.00698 -0.00920 0.02082 0.00322 106 2S -0.00698 -0.01062 -0.01228 0.02688 0.00957 107 15 H 1S -0.00915 -0.01959 0.01266 -0.02693 0.01894 108 2S -0.02064 -0.02919 0.01496 -0.02731 0.03382 109 16 H 1S 0.00404 0.00878 0.00655 -0.01087 0.01523 110 2S -0.00582 -0.00546 0.00670 -0.01086 0.02043 61 62 63 64 65 61 2PY 0.41396 62 2PZ -0.00180 0.38780 63 3S 0.02071 -0.03491 0.21077 64 3PX 0.01946 -0.07430 -0.02171 0.11153 65 3PY 0.13158 -0.00596 0.00400 0.01782 0.04789 66 3PZ 0.00112 0.15696 -0.01949 -0.06183 -0.00611 67 4XX -0.00578 -0.00387 -0.00548 0.00474 -0.00067 68 4YY 0.01264 0.00116 -0.00227 -0.00069 0.00300 69 4ZZ -0.01003 -0.00433 -0.00299 -0.00267 -0.00302 70 4XY 0.00086 -0.01072 0.00193 -0.00028 -0.00043 71 4XZ -0.00897 -0.00384 0.00724 -0.00085 -0.00281 72 4YZ -0.00116 -0.01064 0.00675 -0.00142 -0.00037 73 11 H 1S -0.12394 -0.19265 0.11212 -0.03418 -0.04523 74 2S -0.11089 -0.18376 0.04908 -0.01929 -0.03693 75 12 C 1S -0.07879 -0.00509 -0.00764 -0.00098 -0.01464 76 2S 0.16253 0.00446 0.03588 0.00915 0.04185 77 2PX -0.00197 -0.09154 -0.00788 0.08692 -0.01017 78 2PY -0.31145 -0.00559 -0.13234 0.00972 -0.09281 79 2PZ 0.00559 0.08807 0.05928 -0.03704 -0.00032 80 3S 0.13234 0.05928 0.00195 -0.01266 0.02845 81 3PX -0.00973 -0.03704 -0.01266 0.04587 -0.00792 82 3PY -0.09281 0.00032 -0.02845 0.00792 -0.02349 83 3PZ -0.01456 0.07871 0.03323 -0.03558 -0.00341 84 4XX -0.00867 -0.00008 -0.00563 -0.00093 -0.00330 85 4YY 0.00543 0.00019 0.01146 -0.00035 0.00239 86 4ZZ -0.00933 -0.00181 -0.00653 0.00090 -0.00249 87 4XY -0.00140 -0.00002 0.00254 -0.00587 -0.00121 88 4XZ -0.00297 0.00015 -0.00347 0.00021 -0.00138 89 4YZ 0.00016 -0.01337 0.00394 0.00409 0.00063 90 13 C 1S 0.01232 0.00758 0.00340 -0.00432 0.00516 91 2S -0.03020 -0.01778 -0.01503 0.00580 -0.01224 92 2PX 0.03037 0.02216 -0.03558 -0.04160 -0.00432 93 2PY 0.03516 0.01219 0.07140 -0.00940 0.04053 94 2PZ 0.01641 -0.00584 -0.02186 0.00318 0.01186 95 3S -0.02680 -0.06092 -0.01323 0.00002 -0.01431 96 3PX 0.01658 0.03661 -0.02712 -0.03214 -0.00731 97 3PY 0.00551 0.01263 0.02664 -0.00409 0.01219 98 3PZ 0.02156 -0.00698 -0.00242 0.01799 0.01384 99 4XX -0.00249 0.00518 0.00004 -0.00413 -0.00106 100 4YY 0.01015 0.00102 0.00715 0.00041 0.00455 101 4ZZ -0.00281 -0.00400 -0.00612 0.00213 -0.00173 102 4XY 0.00483 0.00131 0.00245 0.00037 0.00141 103 4XZ -0.00234 -0.00161 -0.00308 0.00171 -0.00097 104 4YZ 0.00427 -0.00153 0.00174 0.00201 0.00105 105 14 H 1S 0.03409 0.00359 0.04952 -0.00265 0.02765 106 2S 0.06054 0.01186 0.05511 0.00116 0.03569 107 15 H 1S -0.04174 0.01225 -0.06063 -0.00338 -0.01247 108 2S -0.08443 0.03584 -0.06529 -0.00653 -0.02567 109 16 H 1S -0.02014 -0.01888 -0.05049 0.00366 -0.01220 110 2S -0.03651 -0.01520 -0.04944 0.00496 -0.01549 66 67 68 69 70 66 3PZ 0.08313 67 4XX -0.00220 0.00089 68 4YY 0.00180 -0.00021 0.00115 69 4ZZ -0.00069 0.00028 -0.00025 0.00094 70 4XY -0.00333 -0.00018 -0.00004 0.00039 0.00095 71 4XZ -0.00209 -0.00006 -0.00049 0.00030 0.00019 72 4YZ -0.00191 0.00008 -0.00020 0.00015 0.00041 73 11 H 1S -0.06162 -0.00148 -0.00492 0.00629 0.00780 74 2S -0.05254 0.00110 -0.00433 0.00716 0.00764 75 12 C 1S -0.00611 0.00247 -0.00700 0.00274 0.00022 76 2S 0.01400 -0.00557 0.01225 -0.00626 0.00009 77 2PX -0.04989 -0.00011 0.00086 0.00110 0.01264 78 2PY 0.01456 0.00867 -0.00543 0.00933 -0.00140 79 2PZ 0.07871 -0.00008 0.00019 -0.00181 0.00002 80 3S 0.03323 -0.00563 0.01146 -0.00653 -0.00254 81 3PX -0.03558 -0.00093 -0.00035 0.00090 0.00587 82 3PY 0.00341 0.00330 -0.00239 0.00249 -0.00121 83 3PZ 0.04972 0.00010 -0.00120 -0.00137 -0.00317 84 4XX 0.00010 0.00022 -0.00028 0.00037 0.00028 85 4YY -0.00120 -0.00028 -0.00019 -0.00028 -0.00009 86 4ZZ -0.00137 0.00037 -0.00028 0.00035 -0.00028 87 4XY 0.00317 -0.00028 0.00009 0.00028 0.00049 88 4XZ 0.00012 0.00000 0.00024 0.00006 -0.00007 89 4YZ -0.00488 0.00021 -0.00015 0.00009 0.00049 90 13 C 1S -0.00131 0.00017 -0.00089 -0.00051 -0.00189 91 2S -0.00224 -0.00035 0.00193 0.00117 0.00394 92 2PX -0.01325 -0.00345 -0.00071 0.00094 0.00283 93 2PY -0.00990 0.00074 -0.00455 -0.00122 -0.00604 94 2PZ -0.02636 0.00162 -0.00260 -0.00117 -0.00780 95 3S -0.01139 -0.00050 0.00194 0.00260 0.00647 96 3PX 0.00568 -0.00320 0.00106 0.00045 0.00284 97 3PY -0.00213 -0.00005 -0.00143 -0.00083 -0.00292 98 3PZ -0.01561 0.00130 -0.00060 -0.00182 -0.00461 99 4XX 0.00437 0.00011 0.00001 -0.00006 -0.00039 100 4YY -0.00045 -0.00016 -0.00005 -0.00031 -0.00006 101 4ZZ -0.00360 0.00002 0.00003 0.00016 0.00006 102 4XY 0.00155 -0.00018 0.00031 -0.00016 0.00008 103 4XZ -0.00099 0.00000 0.00019 0.00008 0.00006 104 4YZ -0.00018 -0.00009 0.00026 -0.00017 0.00026 105 14 H 1S -0.00546 -0.00029 -0.00161 -0.00094 -0.00148 106 2S -0.00206 -0.00015 -0.00150 -0.00196 -0.00229 107 15 H 1S -0.00511 0.00065 0.00239 0.00067 -0.00519 108 2S -0.00194 0.00147 -0.00100 0.00179 -0.00524 109 16 H 1S -0.02296 0.00031 -0.00024 0.00110 -0.00078 110 2S -0.02265 0.00072 -0.00122 0.00174 -0.00149 71 72 73 74 75 71 4XZ 0.00067 72 4YZ 0.00030 0.00115 73 11 H 1S 0.00896 0.01065 0.21730 74 2S 0.00653 0.01028 0.17733 0.16668 75 12 C 1S 0.00059 0.00025 0.01266 0.01496 2.05245 76 2S -0.00153 -0.00009 -0.02693 -0.02731 -0.06336 77 2PX 0.00056 0.00042 0.01894 0.03383 0.00155 78 2PY 0.00297 0.00016 0.04174 0.08443 -0.00015 79 2PZ 0.00015 0.01337 0.01225 0.03584 -0.00027 80 3S -0.00347 -0.00394 -0.06063 -0.06529 -0.15323 81 3PX 0.00021 -0.00409 -0.00338 -0.00653 0.00976 82 3PY 0.00138 0.00063 0.01247 0.02567 -0.00250 83 3PZ 0.00012 0.00488 -0.00511 -0.00194 0.00749 84 4XX 0.00000 -0.00021 0.00065 0.00147 -0.01428 85 4YY 0.00024 0.00015 0.00239 -0.00100 -0.01705 86 4ZZ 0.00006 -0.00009 0.00067 0.00179 -0.01615 87 4XY 0.00007 0.00049 0.00519 0.00524 0.00069 88 4XZ 0.00004 -0.00016 -0.00008 0.00042 -0.00443 89 4YZ 0.00016 0.00085 0.00742 0.00794 0.00185 90 13 C 1S -0.00008 -0.00115 -0.00815 -0.01260 0.01817 91 2S 0.00032 0.00226 0.01813 0.02654 -0.03454 92 2PX -0.00156 -0.01061 -0.02851 -0.05852 0.05262 93 2PY -0.00039 -0.00268 -0.01807 -0.04028 0.04312 94 2PZ -0.00036 0.00091 -0.01343 -0.02439 0.04335 95 3S 0.00064 0.00441 0.04806 0.05791 -0.01283 96 3PX -0.00136 -0.00754 -0.02639 -0.04277 0.01340 97 3PY -0.00034 -0.00163 -0.01033 -0.02166 0.01244 98 3PZ -0.00056 0.00121 -0.01426 -0.01621 0.00694 99 4XX 0.00000 0.00025 0.00004 0.00063 -0.00157 100 4YY -0.00011 -0.00006 -0.00244 -0.00384 0.00093 101 4ZZ 0.00000 -0.00043 -0.00008 -0.00048 0.00040 102 4XY -0.00005 0.00025 -0.00061 0.00000 -0.00358 103 4XZ 0.00003 -0.00006 0.00024 0.00094 -0.00367 104 4YZ -0.00005 0.00002 -0.00048 -0.00007 -0.00315 105 14 H 1S -0.00039 -0.00084 -0.00915 -0.02064 0.01161 106 2S -0.00062 -0.00049 -0.01959 -0.02919 0.01245 107 15 H 1S -0.00008 -0.00742 -0.02379 -0.02641 -0.05944 108 2S 0.00042 -0.00794 -0.02641 -0.03148 -0.01170 109 16 H 1S 0.00009 -0.00083 0.00196 -0.00079 0.01063 110 2S 0.00066 -0.00202 0.00239 -0.00091 0.01450 76 77 78 79 80 76 2S 0.32858 77 2PX 0.00326 0.36527 78 2PY -0.00174 -0.00111 0.41396 79 2PZ 0.00577 0.03664 0.00180 0.38780 80 3S 0.23833 -0.03324 -0.02071 -0.03491 0.21077 81 3PX -0.02621 0.17320 -0.01947 -0.07430 -0.02171 82 3PY 0.00964 -0.01795 0.13158 0.00596 -0.00400 83 3PZ -0.01973 -0.05718 -0.00111 0.15696 -0.01949 84 4XX -0.00972 0.00673 0.00578 -0.00387 -0.00548 85 4YY -0.00302 -0.00288 -0.01264 0.00116 -0.00227 86 4ZZ -0.00557 -0.00723 0.01003 -0.00433 -0.00299 87 4XY -0.00078 0.00567 0.00086 0.01072 -0.00193 88 4XZ 0.00937 -0.00149 0.00897 -0.00384 0.00724 89 4YZ -0.00300 0.00950 -0.00116 0.01064 -0.00675 90 13 C 1S -0.03682 -0.06058 -0.04019 -0.04201 0.00356 91 2S 0.06407 0.12265 0.08079 0.08138 0.01328 92 2PX -0.11175 0.02710 -0.13618 -0.23472 -0.03144 93 2PY -0.08786 -0.14311 -0.06555 -0.07482 -0.07274 94 2PZ -0.08894 -0.20082 -0.08625 -0.01432 -0.05535 95 3S 0.04326 0.14688 0.06678 0.09529 -0.00901 96 3PX -0.03708 0.05441 -0.06435 -0.13950 0.00838 97 3PY -0.03228 -0.06017 -0.02121 -0.03451 -0.02183 98 3PZ -0.01769 -0.09682 -0.03503 0.01471 -0.01370 99 4XX 0.00211 -0.01114 0.00442 0.00516 0.00321 100 4YY -0.00239 -0.00013 -0.01218 0.00022 -0.00303 101 4ZZ -0.00161 0.00022 0.00064 -0.01262 0.00064 102 4XY 0.00723 0.00313 -0.00091 0.00834 0.00426 103 4XZ 0.00659 0.00262 0.00683 -0.00116 0.00427 104 4YZ 0.00626 0.00767 -0.00089 0.00097 0.00432 105 14 H 1S -0.02559 -0.02176 -0.03505 -0.00927 -0.03778 106 2S -0.02489 -0.04248 -0.06568 -0.00281 -0.03147 107 15 H 1S 0.11208 -0.13528 0.12395 -0.19265 0.11212 108 2S 0.02423 -0.12272 0.11089 -0.18375 0.04908 109 16 H 1S -0.02592 -0.02753 -0.00807 -0.03077 -0.01563 110 2S -0.03256 -0.05102 0.00740 -0.06667 -0.01437 81 82 83 84 85 81 3PX 0.11153 82 3PY -0.01782 0.04789 83 3PZ -0.06183 0.00611 0.08313 84 4XX 0.00474 0.00067 -0.00220 0.00089 85 4YY -0.00069 -0.00300 0.00180 -0.00021 0.00115 86 4ZZ -0.00267 0.00302 -0.00069 0.00028 -0.00025 87 4XY 0.00028 -0.00043 0.00333 0.00018 0.00004 88 4XZ -0.00085 0.00281 -0.00209 -0.00006 -0.00049 89 4YZ 0.00142 -0.00038 0.00191 -0.00008 0.00020 90 13 C 1S -0.01154 -0.00628 0.00225 -0.00121 0.00068 91 2S 0.03480 0.01621 0.00320 0.00191 -0.00234 92 2PX 0.08927 -0.06382 -0.09102 0.00893 0.00043 93 2PY -0.04351 -0.00186 0.00821 -0.00381 0.01358 94 2PZ -0.08567 -0.02825 0.02807 -0.00404 0.00063 95 3S 0.04150 0.00702 0.00072 0.00269 -0.00283 96 3PX 0.07208 -0.03493 -0.06042 0.00635 -0.00084 97 3PY -0.01623 -0.00028 0.00277 -0.00150 0.00518 98 3PZ -0.04934 -0.00695 0.02144 -0.00369 0.00101 99 4XX -0.00749 0.00234 0.00463 -0.00015 -0.00020 100 4YY 0.00056 -0.00296 0.00071 -0.00026 0.00099 101 4ZZ 0.00337 -0.00111 -0.00592 0.00027 -0.00052 102 4XY -0.00082 0.00000 0.00238 -0.00032 0.00006 103 4XZ 0.00094 0.00191 -0.00179 -0.00003 -0.00038 104 4YZ 0.00295 -0.00007 -0.00126 -0.00006 0.00000 105 14 H 1S -0.00447 -0.00275 0.00558 -0.00171 0.00854 106 2S -0.01638 -0.00908 0.01269 -0.00284 0.00862 107 15 H 1S -0.03418 0.04523 -0.06162 -0.00148 -0.00492 108 2S -0.01928 0.03693 -0.05254 0.00110 -0.00433 109 16 H 1S -0.00233 -0.01513 -0.01443 0.00139 -0.00423 110 2S -0.00542 -0.00639 -0.02301 0.00120 -0.00403 86 87 88 89 90 86 4ZZ 0.00094 87 4XY -0.00039 0.00095 88 4XZ 0.00030 -0.00019 0.00067 89 4YZ -0.00015 0.00041 -0.00030 0.00115 90 13 C 1S -0.00017 -0.00381 -0.00305 -0.00358 2.05425 91 2S -0.00038 0.00714 0.00548 0.00677 -0.06205 92 2PX -0.00080 -0.00202 -0.00164 -0.00856 0.00349 93 2PY -0.00212 0.00025 -0.00700 0.00031 0.00010 94 2PZ 0.01098 -0.00879 0.00133 -0.00073 -0.00104 95 3S -0.00104 0.00886 0.00402 0.00889 -0.18607 96 3PX -0.00210 0.00037 0.00000 -0.00614 -0.00864 97 3PY -0.00041 -0.00023 -0.00230 -0.00039 0.00233 98 3PZ 0.00483 -0.00462 0.00074 0.00083 -0.00057 99 4XX 0.00010 -0.00007 0.00003 -0.00040 -0.01206 100 4YY -0.00060 0.00025 -0.00059 0.00028 -0.01917 101 4ZZ 0.00059 -0.00060 0.00041 -0.00037 -0.01741 102 4XY -0.00028 0.00025 0.00003 0.00024 -0.00079 103 4XZ 0.00026 -0.00009 0.00051 0.00001 -0.00360 104 4YZ -0.00046 0.00012 -0.00006 0.00008 0.00173 105 14 H 1S -0.00322 0.00362 -0.00325 0.00317 -0.05938 106 2S -0.00360 0.00171 -0.00445 0.00201 -0.01254 107 15 H 1S 0.00629 -0.00780 0.00896 -0.01065 0.01353 108 2S 0.00716 -0.00764 0.00653 -0.01028 0.01871 109 16 H 1S 0.00727 -0.00345 0.00487 -0.00010 -0.05966 110 2S 0.00737 -0.00517 0.00407 -0.00239 -0.01049 91 92 93 94 95 91 2S 0.32094 92 2PX -0.00576 0.34491 93 2PY -0.00100 0.01981 0.41157 94 2PZ 0.00086 0.04199 -0.00804 0.39499 95 3S 0.29398 -0.00578 -0.02496 -0.01285 0.29360 96 3PX 0.01665 0.21362 -0.01047 -0.03274 0.01442 97 3PY 0.00392 0.01110 0.15865 0.00481 -0.00878 98 3PZ 0.00367 -0.02560 0.01135 0.17887 -0.00704 99 4XX -0.01324 -0.00717 -0.00468 -0.00165 -0.01168 100 4YY 0.00196 0.00211 0.02169 -0.00487 0.00237 101 4ZZ -0.00176 0.01053 -0.01175 0.01223 -0.00049 102 4XY 0.00222 -0.00869 -0.00208 -0.00474 0.00233 103 4XZ 0.00789 -0.00226 -0.00646 0.00233 0.00681 104 4YZ -0.00353 -0.00377 -0.00303 -0.01286 -0.00270 105 14 H 1S 0.11538 0.01432 0.26258 -0.03177 0.09514 106 2S 0.03272 -0.00326 0.22957 -0.02954 0.01885 107 15 H 1S -0.02984 0.03036 0.00670 0.03096 -0.05976 108 2S -0.03661 0.07192 0.01065 0.06430 -0.06334 109 16 H 1S 0.11701 0.08717 -0.09674 0.23032 0.10621 110 2S 0.03262 0.07588 -0.08706 0.19209 0.02521 96 97 98 99 100 96 3PX 0.14698 97 3PY -0.00110 0.06339 98 3PZ -0.04350 0.00835 0.09032 99 4XX -0.00450 -0.00201 -0.00047 0.00137 100 4YY 0.00090 0.00799 -0.00128 -0.00038 0.00173 101 4ZZ 0.00552 -0.00401 0.00398 -0.00011 -0.00073 102 4XY -0.00434 -0.00089 -0.00095 0.00006 0.00008 103 4XZ -0.00061 -0.00213 0.00138 -0.00025 -0.00044 104 4YZ -0.00056 -0.00153 -0.00527 0.00016 0.00007 105 14 H 1S 0.00565 0.10142 -0.00373 -0.00796 0.01615 106 2S -0.00969 0.08638 -0.00150 -0.00408 0.01425 107 15 H 1S 0.02197 0.00986 0.01380 0.00337 -0.00597 108 2S 0.04082 0.01188 0.02106 0.00213 -0.00582 109 16 H 1S 0.03403 -0.03032 0.09268 -0.00623 -0.00699 110 2S 0.02684 -0.02788 0.07536 -0.00280 -0.00782 101 102 103 104 105 101 4ZZ 0.00147 102 4XY -0.00040 0.00043 103 4XZ 0.00037 0.00008 0.00052 104 4YZ -0.00035 0.00027 -0.00009 0.00060 105 14 H 1S -0.00894 0.00009 -0.00179 -0.00206 0.21453 106 2S -0.00879 0.00038 -0.00353 -0.00055 0.16450 107 15 H 1S 0.00689 -0.00288 0.00464 -0.00144 -0.02411 108 2S 0.00807 -0.00473 0.00315 -0.00340 -0.02502 109 16 H 1S 0.01231 -0.00347 0.00592 -0.00865 -0.03501 110 2S 0.01165 -0.00383 0.00414 -0.00674 -0.05991 106 107 108 109 110 106 2S 0.14219 107 15 H 1S -0.02775 0.21730 108 2S -0.02941 0.17733 0.16668 109 16 H 1S -0.06226 0.02890 0.05049 0.21517 110 2S -0.06732 0.05360 0.07172 0.16106 0.13734 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05352 2 2S -0.01341 0.31840 3 2PX 0.00000 0.00000 0.33459 4 2PY 0.00000 0.00000 0.00000 0.40949 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.40273 6 3S -0.03256 0.22664 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12673 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08402 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09674 10 4XX -0.00094 -0.00996 0.00000 0.00000 0.00000 11 4YY -0.00137 -0.00091 0.00000 0.00000 0.00000 12 4ZZ -0.00154 0.00146 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00199 0.03178 0.01970 0.02389 0.05379 17 2S -0.00112 0.01586 0.01328 0.01369 0.03389 18 3 H 1S -0.00203 0.03272 0.00117 0.02417 0.07255 19 2S -0.00126 0.01756 0.00073 0.01360 0.04451 20 4 C 1S 0.00000 -0.00060 0.00000 -0.00293 0.00000 21 2S -0.00060 0.01223 0.00000 0.04265 0.00000 22 2PX 0.00000 0.00000 0.02282 0.00000 0.00000 23 2PY -0.00293 0.04265 0.00000 0.09709 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00431 25 3S -0.00033 0.01029 0.00000 0.03236 0.00000 26 3PX 0.00000 0.00000 0.03414 0.00000 0.00000 27 3PY -0.00179 0.02215 0.00000 0.02024 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00486 29 4XX 0.00000 -0.00044 0.00000 -0.00104 0.00000 30 4YY -0.00027 0.00326 0.00000 0.00153 0.00000 31 4ZZ 0.00000 -0.00058 0.00000 -0.00131 0.00000 32 4XY 0.00000 0.00000 0.00212 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00228 35 5 H 1S 0.00000 -0.00021 -0.00001 -0.00049 -0.00012 36 2S 0.00020 -0.00323 -0.00014 -0.00586 -0.00184 37 6 H 1S 0.00000 -0.00021 0.00000 -0.00050 -0.00012 38 2S 0.00020 -0.00329 0.00005 -0.00608 -0.00198 39 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 2S 0.00000 -0.00012 0.00017 -0.00003 0.00002 41 2PX 0.00000 0.00004 0.00352 0.00022 0.00045 42 2PY 0.00000 0.00000 0.00040 0.00001 0.00004 43 2PZ 0.00000 0.00005 0.00072 0.00006 0.00000 44 3S 0.00012 -0.00122 0.00150 -0.00039 -0.00041 45 3PX 0.00008 -0.00082 0.01321 0.00119 0.00309 46 3PY 0.00001 0.00016 0.00146 -0.00004 0.00007 47 3PZ -0.00001 0.00020 0.00398 0.00022 -0.00062 48 4XX 0.00000 0.00005 0.00013 0.00005 0.00004 49 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 50 4ZZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 51 4XY 0.00000 0.00001 0.00006 0.00000 0.00001 52 4XZ 0.00000 0.00001 0.00005 0.00001 0.00000 53 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8 H 1S 0.00000 -0.00003 -0.00003 0.00000 -0.00006 55 2S 0.00003 -0.00073 -0.00087 -0.00004 -0.00098 56 9 H 1S 0.00000 0.00000 -0.00001 -0.00001 0.00000 57 2S 0.00000 0.00001 -0.00042 -0.00030 -0.00001 58 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 60 2PX 0.00000 -0.00002 -0.00008 0.00000 0.00000 61 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S 0.00000 -0.00003 0.00029 0.00000 -0.00001 64 3PX 0.00004 -0.00114 -0.00177 0.00000 0.00000 65 3PY 0.00000 0.00000 0.00000 0.00007 0.00000 66 3PZ 0.00000 0.00002 0.00003 0.00000 0.00012 67 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 68 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 -0.00001 0.00007 0.00000 0.00000 75 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 78 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 3S 0.00000 0.00002 -0.00012 -0.00006 0.00000 81 3PX 0.00001 -0.00029 -0.00258 0.00010 0.00002 82 3PY 0.00000 0.00000 -0.00041 0.00001 0.00000 83 3PZ 0.00000 0.00000 0.00004 0.00000 0.00006 84 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 92 2PX 0.00000 0.00000 -0.00001 -0.00001 0.00000 93 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 94 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 3S 0.00000 -0.00002 -0.00037 0.00003 -0.00002 96 3PX 0.00000 -0.00003 -0.00042 -0.00070 -0.00013 97 3PY 0.00000 -0.00011 0.00016 0.00000 0.00003 98 3PZ 0.00000 0.00002 -0.00002 -0.00011 -0.00002 99 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00002 0.00002 0.00000 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 -0.00009 -0.00042 -0.00002 -0.00009 6 7 8 9 10 6 3S 0.26809 7 3PX 0.00000 0.15515 8 3PY 0.00000 0.00000 0.05868 9 3PZ 0.00000 0.00000 0.00000 0.07838 10 4XX -0.00721 0.00000 0.00000 0.00000 0.00097 11 4YY -0.00088 0.00000 0.00000 0.00000 0.00001 12 4ZZ 0.00263 0.00000 0.00000 0.00000 0.00002 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.04198 0.01134 0.01236 0.02803 -0.00029 17 2S 0.02371 0.01337 0.00977 0.02671 0.00051 18 3 H 1S 0.04227 0.00033 0.01428 0.03960 -0.00087 19 2S 0.02440 0.00020 0.01158 0.03909 -0.00119 20 4 C 1S -0.00033 0.00000 -0.00179 0.00000 0.00000 21 2S 0.01029 0.00000 0.02215 0.00000 -0.00044 22 2PX 0.00000 0.03414 0.00000 0.00000 0.00000 23 2PY 0.03236 0.00000 0.02024 0.00000 -0.00104 24 2PZ 0.00000 0.00000 0.00000 0.00486 0.00000 25 3S 0.00302 0.00000 0.01503 0.00000 -0.00098 26 3PX 0.00000 0.05570 0.00000 0.00000 0.00000 27 3PY 0.01503 0.00000 0.00376 0.00000 -0.00080 28 3PZ 0.00000 0.00000 0.00000 0.00633 0.00000 29 4XX -0.00098 0.00000 -0.00080 0.00000 0.00002 30 4YY 0.00326 0.00000 0.00038 0.00000 -0.00006 31 4ZZ -0.00156 0.00000 -0.00158 0.00000 0.00001 32 4XY 0.00000 0.00142 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00097 0.00000 35 5 H 1S -0.00233 0.00002 -0.00270 -0.00083 0.00000 36 2S -0.00732 -0.00020 -0.00720 -0.00283 0.00016 37 6 H 1S -0.00285 -0.00007 -0.00314 -0.00061 0.00000 38 2S -0.00904 0.00021 -0.00850 -0.00306 0.00010 39 7 C 1S 0.00013 0.00002 0.00005 0.00000 0.00000 40 2S -0.00126 0.00035 -0.00063 0.00011 0.00004 41 2PX -0.00006 0.01403 0.00053 0.00307 0.00013 42 2PY 0.00064 0.00177 0.00021 0.00028 0.00003 43 2PZ 0.00020 0.00390 0.00037 -0.00075 0.00004 44 3S -0.00357 0.00178 -0.00155 -0.00075 0.00022 45 3PX -0.00146 0.02260 0.00121 0.00721 0.00077 46 3PY 0.00125 0.00255 0.00054 0.00025 0.00006 47 3PZ 0.00039 0.00862 0.00057 -0.00284 0.00018 48 4XX 0.00049 0.00077 0.00024 0.00019 -0.00001 49 4YY -0.00013 -0.00011 -0.00001 -0.00001 0.00000 50 4ZZ -0.00012 -0.00019 -0.00008 -0.00003 0.00000 51 4XY 0.00002 0.00013 0.00000 0.00003 0.00000 52 4XZ 0.00005 0.00013 0.00004 0.00000 0.00000 53 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 54 8 H 1S -0.00045 -0.00113 -0.00027 -0.00052 0.00000 55 2S -0.00218 -0.00397 -0.00060 -0.00178 0.00003 56 9 H 1S -0.00036 -0.00046 0.00006 -0.00006 0.00000 57 2S -0.00136 -0.00196 0.00059 -0.00029 -0.00003 58 10 C 1S 0.00000 0.00004 0.00000 0.00000 0.00000 59 2S -0.00003 -0.00095 0.00000 0.00000 0.00000 60 2PX -0.00097 -0.00193 -0.00001 0.00001 0.00001 61 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 62 2PZ 0.00002 0.00000 0.00000 -0.00008 0.00000 63 3S 0.00050 0.00224 0.00000 -0.00004 0.00002 64 3PX -0.00617 -0.00526 -0.00002 0.00001 0.00038 65 3PY 0.00000 0.00001 0.00031 0.00000 0.00000 66 3PZ 0.00011 0.00013 0.00000 0.00040 -0.00001 67 4XX 0.00002 0.00042 0.00000 0.00000 0.00000 68 4YY -0.00001 -0.00008 0.00000 0.00000 0.00000 69 4ZZ 0.00000 -0.00010 0.00000 0.00000 0.00000 70 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 71 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 72 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 11 H 1S -0.00001 0.00003 0.00000 -0.00001 0.00000 74 2S -0.00013 0.00075 0.00000 -0.00011 0.00000 75 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S -0.00007 -0.00017 -0.00003 0.00000 0.00000 77 2PX -0.00043 -0.00247 0.00029 0.00002 0.00000 78 2PY -0.00004 -0.00026 0.00001 0.00000 0.00000 79 2PZ 0.00000 0.00005 -0.00001 0.00012 0.00000 80 3S -0.00005 -0.00081 -0.00050 0.00001 -0.00001 81 3PX -0.00264 -0.01252 0.00156 0.00014 0.00003 82 3PY -0.00024 -0.00201 0.00001 0.00001 0.00000 83 3PZ 0.00005 0.00023 -0.00004 0.00077 0.00000 84 4XX 0.00001 0.00001 -0.00001 0.00000 0.00000 85 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 87 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 91 2S -0.00014 -0.00071 -0.00002 -0.00009 0.00000 92 2PX 0.00000 -0.00063 -0.00018 -0.00023 0.00000 93 2PY -0.00040 -0.00050 -0.00036 -0.00007 0.00000 94 2PZ 0.00007 -0.00004 -0.00001 0.00000 0.00000 95 3S -0.00078 -0.00261 0.00016 -0.00021 0.00000 96 3PX 0.00014 -0.00243 -0.00121 -0.00110 -0.00005 97 3PY -0.00119 0.00009 -0.00033 0.00005 0.00000 98 3PZ 0.00037 -0.00032 -0.00014 0.00003 -0.00001 99 4XX 0.00003 0.00018 -0.00008 0.00003 0.00000 100 4YY 0.00003 0.00001 0.00003 0.00000 0.00000 101 4ZZ -0.00002 -0.00009 0.00001 -0.00001 0.00000 102 4XY 0.00001 0.00003 0.00001 0.00000 0.00000 103 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00001 0.00000 0.00002 0.00000 0.00000 106 2S 0.00024 0.00027 0.00032 0.00004 0.00000 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00003 -0.00015 0.00001 0.00003 0.00000 109 16 H 1S -0.00022 -0.00048 -0.00003 -0.00022 0.00000 110 2S -0.00152 -0.00238 0.00006 -0.00093 0.00001 11 12 13 14 15 11 4YY 0.00063 12 4ZZ -0.00011 0.00100 13 4XY 0.00000 0.00000 0.00077 14 4XZ 0.00000 0.00000 0.00000 0.00045 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00153 16 2 H 1S -0.00077 0.00124 0.00090 0.00182 0.00240 17 2S -0.00108 0.00099 0.00017 0.00031 0.00057 18 3 H 1S -0.00075 0.00356 0.00003 0.00003 0.00326 19 2S -0.00104 0.00296 0.00002 -0.00001 0.00069 20 4 C 1S -0.00027 0.00000 0.00000 0.00000 0.00000 21 2S 0.00326 -0.00058 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00212 0.00000 0.00000 23 2PY 0.00153 -0.00131 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00228 25 3S 0.00326 -0.00156 0.00000 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00142 0.00000 0.00000 27 3PY 0.00038 -0.00158 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00097 29 4XX -0.00006 0.00001 0.00000 0.00000 0.00000 30 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 31 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 32 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00039 35 5 H 1S 0.00004 0.00000 0.00000 0.00000 0.00009 36 2S 0.00002 0.00010 0.00001 0.00000 0.00038 37 6 H 1S 0.00003 0.00000 0.00002 0.00000 0.00007 38 2S 0.00000 0.00020 0.00010 -0.00001 0.00030 39 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 2S 0.00000 0.00000 0.00002 0.00001 0.00000 41 2PX 0.00000 -0.00001 0.00007 0.00005 0.00001 42 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 43 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 44 3S -0.00002 -0.00008 0.00008 0.00006 0.00000 45 3PX -0.00006 -0.00015 0.00018 0.00009 0.00005 46 3PY -0.00003 0.00000 0.00001 0.00001 0.00000 47 3PZ 0.00000 -0.00004 0.00003 0.00001 0.00000 48 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 49 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 50 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 55 2S -0.00003 0.00006 0.00001 0.00008 0.00000 56 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00004 -0.00001 0.00000 -0.00001 0.00000 58 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PX -0.00002 -0.00006 0.00000 0.00000 0.00000 65 3PY 0.00000 0.00000 -0.00002 0.00000 0.00000 66 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 67 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 3S 0.00000 0.00000 0.00001 0.00000 0.00000 81 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 82 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 3S 0.00000 0.00000 0.00001 0.00000 0.00000 96 3PX -0.00002 0.00003 0.00011 -0.00001 0.00002 97 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 98 3PZ 0.00000 0.00000 0.00003 0.00000 0.00000 99 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S -0.00001 0.00001 0.00000 0.00000 -0.00001 16 17 18 19 20 16 2 H 1S 0.21374 17 2S 0.10797 0.14098 18 3 H 1S -0.00052 -0.00845 0.21341 19 2S -0.00814 -0.02525 0.10436 0.13119 20 4 C 1S 0.00000 0.00020 0.00000 0.00020 2.05352 21 2S -0.00021 -0.00329 -0.00021 -0.00323 -0.01341 22 2PX 0.00000 0.00005 -0.00001 -0.00014 0.00000 23 2PY -0.00050 -0.00608 -0.00049 -0.00586 0.00000 24 2PZ -0.00012 -0.00198 -0.00012 -0.00184 0.00000 25 3S -0.00285 -0.00904 -0.00233 -0.00732 -0.03256 26 3PX -0.00007 0.00021 0.00002 -0.00020 0.00000 27 3PY -0.00314 -0.00850 -0.00270 -0.00720 0.00000 28 3PZ -0.00061 -0.00306 -0.00083 -0.00283 0.00000 29 4XX 0.00000 0.00010 0.00000 0.00016 -0.00094 30 4YY 0.00003 0.00000 0.00004 0.00002 -0.00137 31 4ZZ 0.00000 0.00020 0.00000 0.00010 -0.00154 32 4XY 0.00002 0.00010 0.00000 0.00001 0.00000 33 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 34 4YZ 0.00007 0.00030 0.00009 0.00038 0.00000 35 5 H 1S 0.00000 0.00038 -0.00002 -0.00114 -0.00203 36 2S 0.00038 0.00407 -0.00114 -0.00563 -0.00126 37 6 H 1S -0.00002 -0.00114 0.00000 0.00038 -0.00199 38 2S -0.00114 -0.00583 0.00038 0.00407 -0.00112 39 7 C 1S 0.00000 0.00002 0.00000 0.00001 0.00000 40 2S -0.00001 -0.00037 -0.00001 -0.00029 0.00000 41 2PX -0.00005 -0.00125 -0.00003 -0.00013 0.00000 42 2PY 0.00000 -0.00002 0.00000 0.00001 0.00000 43 2PZ 0.00000 -0.00001 -0.00003 -0.00077 0.00000 44 3S -0.00077 -0.00308 -0.00009 0.00015 0.00000 45 3PX -0.00058 -0.00250 -0.00144 -0.00260 0.00000 46 3PY -0.00003 -0.00011 0.00001 0.00001 0.00000 47 3PZ 0.00001 0.00006 -0.00047 -0.00140 0.00000 48 4XX 0.00001 0.00012 0.00000 -0.00001 0.00000 49 4YY 0.00000 0.00000 0.00000 -0.00004 0.00000 50 4ZZ 0.00000 -0.00004 0.00000 0.00007 0.00000 51 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4XZ 0.00000 0.00000 0.00000 0.00004 0.00000 53 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8 H 1S -0.00001 -0.00051 0.00000 0.00008 0.00000 55 2S -0.00054 -0.00171 0.00004 0.00080 0.00000 56 9 H 1S 0.00000 0.00000 0.00000 -0.00012 0.00000 57 2S 0.00002 0.00037 -0.00007 -0.00058 0.00000 58 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 0.00003 0.00000 -0.00008 0.00000 60 2PX 0.00000 0.00001 -0.00001 -0.00025 0.00000 61 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PZ 0.00000 0.00001 0.00000 0.00004 0.00000 63 3S 0.00001 0.00009 -0.00006 -0.00044 0.00000 64 3PX -0.00005 -0.00005 -0.00057 -0.00100 0.00001 65 3PY 0.00001 0.00013 -0.00003 -0.00017 0.00000 66 3PZ 0.00002 0.00010 -0.00008 0.00013 0.00000 67 4XX 0.00000 -0.00001 0.00000 -0.00001 0.00000 68 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 70 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00002 0.00000 74 2S 0.00000 -0.00004 0.00001 0.00037 0.00000 75 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PX 0.00000 0.00002 0.00000 0.00005 0.00000 78 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 80 3S 0.00000 0.00006 0.00001 0.00006 0.00000 81 3PX 0.00001 0.00033 0.00003 0.00055 0.00004 82 3PY 0.00001 0.00017 -0.00002 -0.00025 0.00000 83 3PZ 0.00000 -0.00007 -0.00001 0.00003 0.00000 84 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00001 0.00000 0.00001 0.00000 92 2PX 0.00000 0.00006 0.00000 0.00002 0.00000 93 2PY 0.00000 0.00003 0.00000 0.00002 0.00000 94 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 95 3S 0.00001 0.00017 0.00000 -0.00001 0.00012 96 3PX 0.00003 0.00053 0.00004 0.00039 0.00008 97 3PY 0.00000 0.00005 0.00000 0.00003 0.00001 98 3PZ 0.00000 -0.00001 0.00001 0.00008 -0.00001 99 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00002 0.00000 -0.00002 0.00000 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00001 0.00000 -0.00001 0.00000 109 16 H 1S 0.00000 0.00003 0.00000 0.00000 0.00000 110 2S 0.00002 0.00038 0.00000 0.00000 0.00003 21 22 23 24 25 21 2S 0.31840 22 2PX 0.00000 0.33459 23 2PY 0.00000 0.00000 0.40949 24 2PZ 0.00000 0.00000 0.00000 0.40273 25 3S 0.22664 0.00000 0.00000 0.00000 0.26809 26 3PX 0.00000 0.12673 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.08402 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.09674 0.00000 29 4XX -0.00996 0.00000 0.00000 0.00000 -0.00720 30 4YY -0.00091 0.00000 0.00000 0.00000 -0.00088 31 4ZZ 0.00146 0.00000 0.00000 0.00000 0.00263 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S 0.03272 0.00117 0.02417 0.07255 0.04227 36 2S 0.01755 0.00073 0.01360 0.04452 0.02440 37 6 H 1S 0.03178 0.01971 0.02389 0.05379 0.04198 38 2S 0.01586 0.01328 0.01369 0.03389 0.02371 39 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 2S 0.00000 -0.00001 0.00000 0.00000 -0.00014 41 2PX 0.00000 -0.00001 -0.00001 0.00000 0.00000 42 2PY 0.00000 -0.00001 -0.00001 0.00000 -0.00040 43 2PZ 0.00000 0.00000 0.00000 0.00000 0.00007 44 3S -0.00002 -0.00037 0.00003 -0.00002 -0.00078 45 3PX -0.00003 -0.00042 -0.00070 -0.00013 0.00014 46 3PY -0.00011 0.00016 0.00000 0.00003 -0.00119 47 3PZ 0.00002 -0.00002 -0.00011 -0.00002 0.00037 48 4XX 0.00000 0.00000 0.00000 0.00000 0.00003 49 4YY 0.00000 0.00000 0.00000 0.00000 0.00003 50 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00002 51 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 52 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00022 55 2S -0.00009 -0.00042 -0.00002 -0.00009 -0.00152 56 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 57 2S 0.00000 0.00002 0.00002 0.00000 0.00024 58 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 0.00000 0.00000 0.00000 -0.00007 60 2PX 0.00000 -0.00003 0.00000 0.00000 -0.00043 61 2PY 0.00000 0.00000 0.00000 0.00000 -0.00004 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S 0.00002 -0.00012 -0.00006 0.00000 -0.00005 64 3PX -0.00029 -0.00258 0.00010 0.00002 -0.00264 65 3PY 0.00000 -0.00041 0.00001 0.00000 -0.00024 66 3PZ 0.00000 0.00004 0.00000 0.00006 0.00005 67 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 68 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 71 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 -0.00001 0.00000 0.00000 0.00003 75 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 -0.00002 0.00000 0.00000 -0.00003 77 2PX -0.00002 -0.00008 0.00000 0.00000 -0.00097 78 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 80 3S -0.00003 0.00029 0.00000 -0.00001 0.00050 81 3PX -0.00114 -0.00177 0.00000 0.00000 -0.00617 82 3PY 0.00000 0.00000 0.00007 0.00000 0.00000 83 3PZ 0.00002 0.00003 0.00000 0.00012 0.00011 84 4XX 0.00000 0.00001 0.00000 0.00000 0.00002 85 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00013 91 2S -0.00012 0.00017 -0.00003 0.00002 -0.00126 92 2PX 0.00004 0.00352 0.00022 0.00045 -0.00006 93 2PY 0.00000 0.00040 0.00001 0.00004 0.00064 94 2PZ 0.00005 0.00072 0.00006 0.00000 0.00020 95 3S -0.00122 0.00150 -0.00039 -0.00041 -0.00357 96 3PX -0.00082 0.01321 0.00119 0.00310 -0.00146 97 3PY 0.00016 0.00146 -0.00004 0.00007 0.00125 98 3PZ 0.00020 0.00398 0.00022 -0.00062 0.00039 99 4XX 0.00005 0.00013 0.00005 0.00004 0.00049 100 4YY 0.00000 -0.00001 0.00000 0.00000 -0.00013 101 4ZZ -0.00001 -0.00001 0.00000 0.00000 -0.00012 102 4XY 0.00001 0.00006 0.00000 0.00001 0.00002 103 4XZ 0.00001 0.00005 0.00001 0.00000 0.00005 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 -0.00001 -0.00001 0.00000 -0.00036 106 2S 0.00001 -0.00042 -0.00030 -0.00001 -0.00136 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 108 2S -0.00001 0.00007 0.00000 0.00000 -0.00013 109 16 H 1S -0.00003 -0.00003 0.00000 -0.00006 -0.00045 110 2S -0.00073 -0.00087 -0.00004 -0.00098 -0.00218 26 27 28 29 30 26 3PX 0.15515 27 3PY 0.00000 0.05868 28 3PZ 0.00000 0.00000 0.07838 29 4XX 0.00000 0.00000 0.00000 0.00097 30 4YY 0.00000 0.00000 0.00000 0.00001 0.00063 31 4ZZ 0.00000 0.00000 0.00000 0.00002 -0.00011 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S 0.00033 0.01428 0.03960 -0.00087 -0.00075 36 2S 0.00020 0.01158 0.03909 -0.00119 -0.00104 37 6 H 1S 0.01135 0.01236 0.02803 -0.00028 -0.00077 38 2S 0.01337 0.00977 0.02671 0.00051 -0.00108 39 7 C 1S 0.00002 0.00000 0.00000 0.00000 0.00000 40 2S -0.00071 -0.00002 -0.00009 0.00000 0.00000 41 2PX -0.00063 -0.00018 -0.00023 0.00000 0.00000 42 2PY -0.00050 -0.00036 -0.00007 0.00000 0.00000 43 2PZ -0.00004 -0.00001 0.00000 0.00000 0.00000 44 3S -0.00261 0.00016 -0.00021 0.00000 0.00000 45 3PX -0.00243 -0.00121 -0.00110 -0.00005 -0.00002 46 3PY 0.00009 -0.00033 0.00005 0.00000 0.00000 47 3PZ -0.00032 -0.00014 0.00003 -0.00001 0.00000 48 4XX 0.00018 -0.00008 0.00003 0.00000 0.00000 49 4YY 0.00001 0.00003 0.00000 0.00000 0.00000 50 4ZZ -0.00009 0.00001 -0.00001 0.00000 0.00000 51 4XY 0.00003 0.00001 0.00000 0.00000 0.00000 52 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 53 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8 H 1S -0.00048 -0.00003 -0.00022 0.00000 0.00000 55 2S -0.00238 0.00006 -0.00093 0.00001 -0.00001 56 9 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 57 2S 0.00027 0.00032 0.00004 0.00000 0.00000 58 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S -0.00017 -0.00003 0.00000 0.00000 0.00000 60 2PX -0.00247 0.00029 0.00002 0.00000 0.00000 61 2PY -0.00026 0.00001 0.00000 0.00000 0.00000 62 2PZ 0.00005 -0.00001 0.00012 0.00000 0.00000 63 3S -0.00081 -0.00050 0.00001 -0.00001 0.00000 64 3PX -0.01252 0.00156 0.00014 0.00003 -0.00002 65 3PY -0.00201 0.00001 0.00001 0.00000 0.00000 66 3PZ 0.00023 -0.00004 0.00077 0.00000 0.00000 67 4XX 0.00001 -0.00001 0.00000 0.00000 0.00000 68 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 70 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S -0.00015 0.00001 0.00003 0.00000 0.00000 75 12 C 1S 0.00004 0.00000 0.00000 0.00000 0.00000 76 2S -0.00095 0.00000 0.00000 0.00000 0.00000 77 2PX -0.00193 -0.00001 0.00001 0.00001 0.00000 78 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 -0.00008 0.00000 0.00000 80 3S 0.00224 0.00000 -0.00004 0.00002 0.00000 81 3PX -0.00526 -0.00002 0.00001 0.00038 -0.00002 82 3PY 0.00001 0.00031 0.00000 0.00000 0.00000 83 3PZ 0.00013 0.00000 0.00040 -0.00001 0.00000 84 4XX 0.00042 0.00000 0.00000 0.00000 0.00000 85 4YY -0.00008 0.00000 0.00000 0.00000 0.00000 86 4ZZ -0.00010 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 C 1S 0.00002 0.00005 0.00000 0.00000 0.00000 91 2S 0.00035 -0.00063 0.00011 0.00004 0.00000 92 2PX 0.01403 0.00053 0.00307 0.00013 0.00000 93 2PY 0.00177 0.00021 0.00028 0.00003 0.00000 94 2PZ 0.00390 0.00037 -0.00075 0.00004 0.00000 95 3S 0.00178 -0.00155 -0.00075 0.00022 -0.00002 96 3PX 0.02260 0.00122 0.00721 0.00077 -0.00006 97 3PY 0.00255 0.00054 0.00025 0.00006 -0.00003 98 3PZ 0.00862 0.00057 -0.00284 0.00018 0.00000 99 4XX 0.00077 0.00024 0.00019 -0.00001 0.00000 100 4YY -0.00011 -0.00001 -0.00001 0.00000 0.00000 101 4ZZ -0.00019 -0.00008 -0.00003 0.00000 0.00000 102 4XY 0.00013 0.00000 0.00003 0.00000 0.00000 103 4XZ 0.00013 0.00004 0.00000 0.00000 0.00000 104 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 105 14 H 1S -0.00046 0.00006 -0.00006 0.00000 0.00000 106 2S -0.00196 0.00059 -0.00029 -0.00003 0.00004 107 15 H 1S 0.00003 0.00000 -0.00001 0.00000 0.00000 108 2S 0.00075 0.00000 -0.00011 0.00000 0.00000 109 16 H 1S -0.00113 -0.00027 -0.00052 0.00000 0.00000 110 2S -0.00397 -0.00060 -0.00178 0.00003 -0.00003 31 32 33 34 35 31 4ZZ 0.00100 32 4XY 0.00000 0.00077 33 4XZ 0.00000 0.00000 0.00045 34 4YZ 0.00000 0.00000 0.00000 0.00153 35 5 H 1S 0.00356 0.00003 0.00003 0.00326 0.21341 36 2S 0.00296 0.00002 -0.00001 0.00069 0.10436 37 6 H 1S 0.00124 0.00090 0.00182 0.00240 -0.00052 38 2S 0.00099 0.00017 0.00031 0.00057 -0.00845 39 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 2S 0.00000 0.00000 0.00000 0.00000 0.00000 41 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 3S 0.00000 0.00001 0.00000 0.00000 0.00000 45 3PX 0.00003 0.00011 -0.00001 0.00002 0.00004 46 3PY 0.00000 0.00002 0.00000 0.00000 0.00000 47 3PZ 0.00000 0.00003 0.00000 0.00000 0.00001 48 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 50 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00001 0.00000 0.00000 -0.00001 0.00000 56 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 0.00000 0.00000 0.00000 58 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S 0.00000 0.00001 0.00000 0.00000 0.00001 64 3PX 0.00000 0.00000 0.00000 0.00000 0.00003 65 3PY 0.00000 0.00000 0.00000 0.00000 -0.00002 66 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 67 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 78 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 3S 0.00000 0.00000 0.00000 0.00000 -0.00006 81 3PX -0.00006 0.00000 0.00000 0.00000 -0.00057 82 3PY 0.00000 -0.00002 0.00000 0.00000 -0.00003 83 3PZ 0.00000 0.00000 -0.00001 0.00000 -0.00008 84 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00002 0.00001 0.00000 -0.00001 92 2PX -0.00001 0.00007 0.00005 0.00001 -0.00003 93 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 94 2PZ 0.00000 0.00001 0.00000 0.00000 -0.00003 95 3S -0.00008 0.00008 0.00006 0.00000 -0.00009 96 3PX -0.00015 0.00018 0.00009 0.00005 -0.00144 97 3PY 0.00000 0.00001 0.00001 0.00000 0.00001 98 3PZ -0.00004 0.00003 0.00001 0.00000 -0.00047 99 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00000 -0.00001 0.00000 -0.00007 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00001 109 16 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 110 2S 0.00006 0.00001 0.00008 0.00000 0.00004 36 37 38 39 40 36 2S 0.13119 37 6 H 1S -0.00814 0.21374 38 2S -0.02525 0.10797 0.14098 39 7 C 1S 0.00000 0.00000 0.00000 2.05425 40 2S 0.00001 0.00000 0.00001 -0.01359 0.32094 41 2PX 0.00002 0.00000 0.00006 0.00000 0.00000 42 2PY 0.00002 0.00000 0.00003 0.00000 0.00000 43 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 44 3S -0.00001 0.00001 0.00017 -0.03429 0.23879 45 3PX 0.00039 0.00003 0.00053 0.00000 0.00000 46 3PY 0.00003 0.00000 0.00005 0.00000 0.00000 47 3PZ 0.00008 0.00000 -0.00001 0.00000 0.00000 48 4XX 0.00000 0.00000 0.00000 -0.00095 -0.00940 49 4YY 0.00000 0.00000 0.00000 -0.00152 0.00139 50 4ZZ 0.00000 0.00000 0.00000 -0.00138 -0.00125 51 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8 H 1S 0.00000 0.00000 0.00003 -0.00201 0.03247 55 2S 0.00000 0.00002 0.00038 -0.00097 0.01562 56 9 H 1S 0.00000 0.00000 0.00000 -0.00197 0.03177 57 2S -0.00002 0.00000 -0.00002 -0.00116 0.01562 58 10 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00056 59 2S 0.00000 0.00000 0.00000 -0.00060 0.01187 60 2PX 0.00005 0.00000 0.00002 -0.00141 0.02037 61 2PY -0.00001 0.00000 0.00000 -0.00078 0.01124 62 2PZ 0.00001 0.00000 0.00000 -0.00087 0.01204 63 3S 0.00006 0.00000 0.00006 0.00022 0.00456 64 3PX 0.00055 0.00001 0.00033 -0.00092 0.01216 65 3PY -0.00025 0.00001 0.00017 -0.00042 0.00475 66 3PZ 0.00003 0.00000 -0.00007 0.00016 0.00100 67 4XX 0.00000 0.00000 0.00000 -0.00002 0.00033 68 4YY 0.00000 0.00000 0.00000 0.00001 -0.00034 69 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00006 70 4XY 0.00000 0.00000 0.00000 -0.00009 0.00095 71 4XZ 0.00000 0.00000 0.00000 -0.00008 0.00078 72 4YZ 0.00000 0.00000 0.00000 -0.00008 0.00080 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00024 74 2S -0.00001 0.00000 0.00001 0.00027 -0.00402 75 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S -0.00008 0.00000 0.00003 0.00000 -0.00007 77 2PX -0.00025 0.00000 0.00001 0.00000 0.00000 78 2PY 0.00000 0.00000 0.00000 0.00000 -0.00024 79 2PZ 0.00004 0.00000 0.00001 0.00000 -0.00005 80 3S -0.00044 0.00001 0.00009 0.00002 -0.00082 81 3PX -0.00100 -0.00005 -0.00005 -0.00003 0.00033 82 3PY -0.00017 0.00001 0.00013 0.00010 -0.00168 83 3PZ 0.00013 0.00002 0.00010 -0.00001 -0.00011 84 4XX -0.00001 0.00000 -0.00001 0.00000 0.00000 85 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 86 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00002 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 90 13 C 1S 0.00001 0.00000 0.00002 0.00000 0.00000 91 2S -0.00029 -0.00001 -0.00037 0.00000 -0.00001 92 2PX -0.00013 -0.00005 -0.00125 0.00000 0.00000 93 2PY 0.00001 0.00000 -0.00002 0.00000 -0.00003 94 2PZ -0.00077 0.00000 -0.00001 0.00000 0.00000 95 3S 0.00015 -0.00077 -0.00308 0.00003 -0.00053 96 3PX -0.00260 -0.00058 -0.00250 0.00000 0.00000 97 3PY 0.00001 -0.00003 -0.00011 0.00004 -0.00052 98 3PZ -0.00140 0.00001 0.00006 0.00000 0.00000 99 4XX -0.00001 0.00001 0.00012 0.00000 0.00000 100 4YY -0.00004 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00007 0.00000 -0.00004 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00004 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S -0.00012 0.00000 0.00000 0.00000 0.00000 106 2S -0.00058 0.00002 0.00037 0.00000 0.00001 107 15 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 108 2S 0.00037 0.00000 -0.00004 0.00000 0.00014 109 16 H 1S 0.00008 -0.00001 -0.00051 0.00000 0.00000 110 2S 0.00080 -0.00054 -0.00171 -0.00002 0.00025 41 42 43 44 45 41 2PX 0.34491 42 2PY 0.00000 0.41157 43 2PZ 0.00000 0.00000 0.39499 44 3S 0.00000 0.00000 0.00000 0.29360 45 3PX 0.12171 0.00000 0.00000 0.00000 0.14698 46 3PY 0.00000 0.09039 0.00000 0.00000 0.00000 47 3PZ 0.00000 0.00000 0.10191 0.00000 0.00000 48 4XX 0.00000 0.00000 0.00000 -0.00736 0.00000 49 4YY 0.00000 0.00000 0.00000 0.00149 0.00000 50 4ZZ 0.00000 0.00000 0.00000 -0.00031 0.00000 51 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8 H 1S 0.00962 0.01229 0.07671 0.04030 0.00519 55 2S 0.00597 0.00788 0.04558 0.01783 0.00462 56 9 H 1S 0.00026 0.09682 0.00120 0.03597 0.00014 57 2S -0.00004 0.06063 0.00080 0.01331 -0.00027 58 10 C 1S -0.00122 -0.00084 -0.00090 -0.00078 -0.00106 59 2S 0.01856 0.01223 0.01316 0.01484 0.01296 60 2PX -0.00179 0.02035 0.03035 0.02309 0.00351 61 2PY 0.01936 0.00101 0.01092 0.00880 0.00899 62 2PZ 0.03547 0.00948 0.00044 0.01334 0.02072 63 3S 0.00494 0.00958 0.00775 -0.00506 -0.00320 64 3PX 0.00576 0.00608 0.01273 0.01585 0.02180 65 3PY 0.00892 -0.00021 0.00352 0.00225 0.00760 66 3PZ 0.01352 -0.00102 0.00278 0.00025 0.01397 67 4XX -0.00069 0.00063 0.00071 0.00076 -0.00128 68 4YY -0.00007 -0.00048 -0.00009 -0.00077 0.00026 69 4ZZ 0.00014 0.00031 -0.00052 -0.00029 0.00065 70 4XY 0.00016 -0.00001 0.00132 0.00050 0.00001 71 4XZ 0.00014 0.00105 -0.00007 0.00024 0.00000 72 4YZ 0.00129 -0.00001 0.00003 0.00045 0.00035 73 11 H 1S -0.00034 -0.00001 -0.00039 -0.00442 -0.00289 74 2S -0.00545 -0.00013 -0.00538 -0.01661 -0.01156 75 12 C 1S 0.00000 0.00000 0.00000 0.00006 0.00003 76 2S -0.00007 -0.00024 -0.00003 -0.00149 -0.00070 77 2PX 0.00000 -0.00002 -0.00004 -0.00090 -0.00003 78 2PY -0.00019 -0.00049 -0.00009 -0.00155 -0.00101 79 2PZ -0.00005 -0.00007 0.00000 -0.00128 -0.00081 80 3S 0.00084 -0.00412 0.00046 -0.00220 0.00306 81 3PX -0.00041 0.00057 -0.00007 0.00000 -0.00287 82 3PY 0.00026 -0.00462 -0.00064 -0.00395 0.00137 83 3PZ 0.00029 0.00054 -0.00040 -0.00115 -0.00039 84 4XX 0.00000 0.00000 0.00000 -0.00002 0.00009 85 4YY 0.00000 0.00006 0.00001 0.00012 -0.00008 86 4ZZ 0.00000 0.00000 0.00000 0.00010 -0.00002 87 4XY 0.00000 0.00005 0.00003 0.00014 0.00002 88 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 89 4YZ 0.00004 0.00002 0.00000 0.00009 0.00017 90 13 C 1S 0.00000 0.00000 0.00000 0.00003 0.00000 91 2S 0.00000 -0.00003 0.00000 -0.00053 0.00000 92 2PX -0.00002 0.00000 0.00000 0.00000 -0.00109 93 2PY 0.00000 -0.00009 0.00000 -0.00141 0.00000 94 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 95 3S 0.00000 -0.00141 0.00000 -0.00429 0.00000 96 3PX -0.00109 0.00000 0.00000 0.00000 -0.00658 97 3PY 0.00000 -0.00034 0.00000 -0.00398 0.00000 98 3PZ 0.00000 0.00000 -0.00061 0.00000 0.00000 99 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00004 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 106 2S 0.00000 0.00003 0.00000 0.00023 0.00001 107 15 H 1S 0.00000 0.00000 0.00000 0.00012 0.00012 108 2S 0.00019 0.00025 0.00009 0.00195 0.00155 109 16 H 1S 0.00000 -0.00001 -0.00001 0.00016 -0.00009 110 2S -0.00005 0.00048 -0.00011 0.00263 -0.00037 46 47 48 49 50 46 3PY 0.06339 47 3PZ 0.00000 0.09032 48 4XX 0.00000 0.00000 0.00137 49 4YY 0.00000 0.00000 -0.00013 0.00173 50 4ZZ 0.00000 0.00000 -0.00004 -0.00024 0.00147 51 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8 H 1S 0.00532 0.04264 -0.00093 -0.00111 0.00482 55 2S 0.00552 0.03913 -0.00101 -0.00284 0.00486 56 9 H 1S 0.05192 0.00020 -0.00095 0.00733 -0.00109 57 2S 0.04997 0.00009 -0.00144 0.00615 -0.00311 58 10 C 1S -0.00083 -0.00049 -0.00003 0.00001 0.00001 59 2S 0.00945 0.00551 0.00037 -0.00035 -0.00025 60 2PX 0.00841 0.01438 -0.00086 -0.00002 0.00004 61 2PY -0.00242 0.00436 0.00073 -0.00043 0.00009 62 2PZ 0.00430 0.00146 0.00091 0.00003 -0.00060 63 3S 0.00699 0.00466 0.00091 -0.00082 0.00017 64 3PX 0.00353 0.01141 -0.00151 0.00017 0.00104 65 3PY -0.00011 0.00135 0.00062 -0.00047 -0.00029 66 3PZ -0.00054 0.00763 0.00131 0.00019 -0.00102 67 4XX 0.00040 0.00104 -0.00001 -0.00005 0.00005 68 4YY -0.00082 -0.00027 -0.00003 0.00005 -0.00008 69 4ZZ 0.00011 -0.00083 0.00002 -0.00009 0.00003 70 4XY -0.00001 0.00026 -0.00001 0.00001 -0.00011 71 4XZ 0.00013 0.00003 0.00000 -0.00011 0.00002 72 4YZ -0.00002 0.00003 -0.00008 0.00001 -0.00002 73 11 H 1S -0.00020 -0.00200 0.00003 -0.00001 0.00007 74 2S -0.00053 -0.00658 0.00021 -0.00041 0.00084 75 12 C 1S 0.00011 0.00001 0.00000 0.00000 0.00000 76 2S -0.00224 -0.00024 0.00000 0.00003 0.00000 77 2PX -0.00036 -0.00062 0.00000 0.00001 0.00001 78 2PY -0.00063 -0.00117 -0.00001 0.00013 -0.00001 79 2PZ -0.00068 -0.00010 0.00001 0.00001 0.00000 80 3S -0.00735 0.00024 0.00000 0.00046 -0.00022 81 3PX 0.00077 -0.00123 -0.00011 0.00003 0.00009 82 3PY -0.00357 -0.00231 -0.00011 0.00063 -0.00017 83 3PZ 0.00036 -0.00164 0.00016 -0.00003 -0.00008 84 4XX 0.00000 -0.00005 0.00000 0.00000 0.00000 85 4YY 0.00020 0.00004 0.00000 0.00000 0.00000 86 4ZZ 0.00008 0.00004 0.00000 0.00000 0.00000 87 4XY 0.00014 0.00010 0.00000 0.00000 0.00000 88 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00007 0.00002 0.00000 0.00000 0.00000 90 13 C 1S 0.00004 0.00000 0.00000 0.00000 0.00000 91 2S -0.00052 0.00000 0.00000 0.00000 0.00000 92 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PY -0.00034 0.00000 0.00000 0.00000 0.00000 94 2PZ 0.00000 -0.00061 0.00000 0.00000 0.00000 95 3S -0.00398 0.00000 -0.00001 0.00004 0.00001 96 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PY 0.00030 0.00000 -0.00001 0.00001 0.00003 98 3PZ 0.00000 -0.00316 0.00000 0.00000 0.00000 99 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00003 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00011 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.00009 0.00007 0.00000 0.00000 0.00000 108 2S 0.00146 0.00065 0.00000 -0.00002 0.00000 109 16 H 1S 0.00073 -0.00035 0.00000 0.00000 0.00000 110 2S 0.00364 -0.00099 -0.00003 -0.00004 0.00002 51 52 53 54 55 51 4XY 0.00043 52 4XZ 0.00000 0.00052 53 4YZ 0.00000 0.00000 0.00060 54 8 H 1S 0.00021 0.00092 0.00155 0.21517 55 2S 0.00005 0.00015 0.00028 0.10602 0.13734 56 9 H 1S 0.00000 0.00001 0.00012 -0.00053 -0.00827 57 2S 0.00000 0.00000 0.00001 -0.00859 -0.02577 58 10 C 1S -0.00009 -0.00010 -0.00007 0.00000 0.00020 59 2S 0.00096 0.00093 0.00074 -0.00019 -0.00346 60 2PX 0.00025 0.00023 0.00115 -0.00024 -0.00315 61 2PY -0.00003 0.00103 -0.00003 -0.00002 0.00014 62 2PZ 0.00125 -0.00006 0.00004 -0.00040 -0.00601 63 3S 0.00024 0.00026 0.00022 -0.00112 -0.00369 64 3PX 0.00002 -0.00002 0.00017 -0.00025 -0.00126 65 3PY 0.00000 0.00011 0.00000 -0.00049 -0.00045 66 3PZ 0.00013 0.00007 0.00004 -0.00225 -0.00783 67 4XX -0.00003 0.00000 -0.00001 0.00001 0.00010 68 4YY 0.00000 -0.00007 0.00000 -0.00001 -0.00028 69 4ZZ -0.00005 0.00001 -0.00002 0.00008 0.00080 70 4XY 0.00001 -0.00001 0.00001 -0.00001 -0.00005 71 4XZ 0.00000 0.00003 -0.00001 0.00005 0.00019 72 4YZ 0.00002 0.00000 0.00000 0.00000 -0.00003 73 11 H 1S -0.00001 0.00006 0.00000 0.00000 0.00042 74 2S -0.00004 0.00017 -0.00003 0.00039 0.00464 75 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 76 2S 0.00001 0.00000 0.00000 0.00000 -0.00031 77 2PX 0.00000 0.00000 0.00001 0.00001 0.00032 78 2PY 0.00004 -0.00001 0.00003 -0.00001 -0.00086 79 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00035 80 3S 0.00005 -0.00002 0.00003 -0.00084 -0.00524 81 3PX 0.00000 0.00000 0.00004 0.00009 0.00048 82 3PY 0.00007 -0.00002 0.00004 -0.00045 -0.00221 83 3PZ 0.00003 0.00001 0.00000 -0.00083 -0.00318 84 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 85 4YY 0.00000 0.00000 0.00000 0.00000 -0.00003 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00004 87 4XY 0.00000 0.00000 0.00000 0.00000 -0.00002 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 89 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 91 2S 0.00000 0.00000 0.00000 0.00000 0.00025 92 2PX 0.00000 0.00000 0.00000 0.00000 -0.00005 93 2PY 0.00000 0.00000 0.00000 -0.00001 0.00048 94 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00011 95 3S 0.00000 0.00000 0.00000 0.00016 0.00263 96 3PX -0.00001 0.00000 0.00000 -0.00009 -0.00037 97 3PY 0.00000 0.00000 0.00000 0.00073 0.00364 98 3PZ 0.00000 0.00000 -0.00001 -0.00035 -0.00099 99 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 100 4YY 0.00000 0.00000 0.00000 0.00000 -0.00004 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 106 2S 0.00000 0.00000 0.00000 0.00001 -0.00009 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 109 16 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00063 110 2S 0.00000 0.00000 0.00001 0.00063 0.00390 56 57 58 59 60 56 9 H 1S 0.21453 57 2S 0.10829 0.14219 58 10 C 1S 0.00000 0.00017 2.05245 59 2S -0.00019 -0.00267 -0.01388 0.32858 60 2PX -0.00015 -0.00205 0.00000 0.00000 0.36527 61 2PY -0.00048 -0.00619 0.00000 0.00000 0.00000 62 2PZ -0.00005 -0.00010 0.00000 0.00000 0.00000 63 3S -0.00272 -0.00812 -0.02823 0.19359 0.00000 64 3PX -0.00037 -0.00297 0.00000 0.00000 0.09868 65 3PY -0.00045 -0.00322 0.00000 0.00000 0.00000 66 3PZ 0.00034 0.00166 0.00000 0.00000 0.00000 67 4XX -0.00001 -0.00023 -0.00113 -0.00691 0.00000 68 4YY 0.00010 0.00096 -0.00135 -0.00214 0.00000 69 4ZZ -0.00001 -0.00027 -0.00128 -0.00395 0.00000 70 4XY 0.00003 0.00007 0.00000 0.00000 0.00000 71 4XZ -0.00001 -0.00006 0.00000 0.00000 0.00000 72 4YZ 0.00002 0.00006 0.00000 0.00000 0.00000 73 11 H 1S -0.00002 -0.00110 -0.00195 0.03074 0.02516 74 2S -0.00099 -0.00521 -0.00108 0.01155 0.01640 75 12 C 1S 0.00000 0.00000 0.00000 -0.00048 0.00000 76 2S 0.00000 0.00013 -0.00048 0.00997 0.00000 77 2PX 0.00000 0.00002 0.00000 0.00000 0.01141 78 2PY 0.00000 0.00042 -0.00261 0.04062 0.00000 79 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 80 3S 0.00012 0.00176 -0.00045 0.01194 0.00000 81 3PX -0.00001 0.00003 0.00000 0.00000 0.01948 82 3PY 0.00026 0.00279 -0.00180 0.02281 0.00000 83 3PZ -0.00001 -0.00003 0.00000 0.00000 0.00000 84 4XX 0.00000 0.00000 0.00000 -0.00043 0.00000 85 4YY 0.00000 -0.00001 -0.00027 0.00364 0.00000 86 4ZZ 0.00000 0.00000 0.00000 -0.00048 0.00000 87 4XY 0.00000 -0.00001 0.00000 0.00000 0.00196 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00001 0.00000 -0.00007 0.00000 92 2PX 0.00000 0.00000 0.00000 -0.00007 0.00000 93 2PY 0.00000 0.00003 0.00000 -0.00024 -0.00002 94 2PZ 0.00000 0.00000 0.00000 -0.00003 -0.00004 95 3S 0.00001 0.00023 0.00006 -0.00149 -0.00090 96 3PX 0.00000 0.00001 0.00003 -0.00071 -0.00003 97 3PY 0.00000 0.00011 0.00011 -0.00224 -0.00036 98 3PZ 0.00000 0.00000 0.00001 -0.00024 -0.00062 99 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00003 0.00001 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 102 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00001 0.00000 0.00013 0.00002 107 15 H 1S 0.00000 0.00000 0.00000 -0.00020 -0.00008 108 2S 0.00000 -0.00015 0.00021 -0.00292 -0.00096 109 16 H 1S 0.00000 0.00001 0.00000 0.00000 0.00001 110 2S -0.00001 -0.00009 0.00002 -0.00031 0.00032 61 62 63 64 65 61 2PY 0.41396 62 2PZ 0.00000 0.38780 63 3S 0.00000 0.00000 0.21077 64 3PX 0.00000 0.00000 0.00000 0.11153 65 3PY 0.07497 0.00000 0.00000 0.00000 0.04789 66 3PZ 0.00000 0.08943 0.00000 0.00000 0.00000 67 4XX 0.00000 0.00000 -0.00345 0.00000 0.00000 68 4YY 0.00000 0.00000 -0.00143 0.00000 0.00000 69 4ZZ 0.00000 0.00000 -0.00188 0.00000 0.00000 70 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 11 H 1S 0.02146 0.05179 0.04231 0.00885 0.01091 74 2S 0.01380 0.03549 0.03460 0.00565 0.01007 75 12 C 1S -0.00261 0.00000 -0.00045 0.00000 -0.00180 76 2S 0.04062 0.00000 0.01194 0.00000 0.02281 77 2PX 0.00000 0.00000 0.00000 0.01948 0.00000 78 2PY 0.09660 0.00000 0.03239 0.00000 0.01794 79 2PZ 0.00000 0.00851 0.00000 0.00000 0.00000 80 3S 0.03239 0.00000 0.00107 0.00000 0.01712 81 3PX 0.00000 0.00000 0.00000 0.02526 0.00000 82 3PY 0.01794 0.00000 0.01712 0.00000 0.00250 83 3PZ 0.00000 0.01764 0.00000 0.00000 0.00000 84 4XX -0.00105 0.00000 -0.00132 0.00000 -0.00140 85 4YY 0.00209 0.00000 0.00381 0.00000 0.00101 86 4ZZ -0.00113 0.00000 -0.00154 0.00000 -0.00106 87 4XY 0.00000 0.00000 0.00000 0.00091 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00207 0.00000 0.00000 0.00000 90 13 C 1S 0.00000 0.00000 0.00002 -0.00003 0.00010 91 2S -0.00024 -0.00005 -0.00082 0.00033 -0.00168 92 2PX -0.00019 -0.00005 0.00084 -0.00041 0.00026 93 2PY -0.00049 -0.00007 -0.00412 0.00057 -0.00462 94 2PZ -0.00009 0.00000 0.00046 -0.00007 -0.00064 95 3S -0.00155 -0.00128 -0.00220 0.00000 -0.00395 96 3PX -0.00101 -0.00081 0.00306 -0.00287 0.00137 97 3PY -0.00063 -0.00068 -0.00735 0.00077 -0.00357 98 3PZ -0.00117 -0.00010 0.00024 -0.00123 -0.00231 99 4XX -0.00001 0.00001 0.00000 -0.00011 -0.00011 100 4YY 0.00013 0.00001 0.00046 0.00003 0.00063 101 4ZZ -0.00001 0.00000 -0.00022 0.00009 -0.00017 102 4XY 0.00004 0.00000 0.00005 0.00000 0.00007 103 4XZ -0.00001 0.00000 -0.00002 0.00000 -0.00002 104 4YZ 0.00003 0.00000 0.00003 0.00004 0.00004 105 14 H 1S 0.00000 0.00000 0.00012 -0.00001 0.00026 106 2S 0.00042 0.00002 0.00176 0.00003 0.00279 107 15 H 1S -0.00060 -0.00007 -0.00437 0.00017 -0.00215 108 2S -0.00840 -0.00147 -0.01684 0.00070 -0.00963 109 16 H 1S -0.00001 -0.00001 -0.00084 0.00009 -0.00045 110 2S -0.00086 -0.00035 -0.00524 0.00048 -0.00221 66 67 68 69 70 66 3PZ 0.08313 67 4XX 0.00000 0.00089 68 4YY 0.00000 -0.00007 0.00115 69 4ZZ 0.00000 0.00009 -0.00008 0.00094 70 4XY 0.00000 0.00000 0.00000 0.00000 0.00095 71 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 11 H 1S 0.02306 -0.00030 -0.00095 0.00187 0.00108 74 2S 0.02224 0.00041 -0.00160 0.00282 0.00025 75 12 C 1S 0.00000 0.00000 -0.00027 0.00000 0.00000 76 2S 0.00000 -0.00043 0.00364 -0.00048 0.00000 77 2PX 0.00000 0.00000 0.00000 0.00000 0.00196 78 2PY 0.00000 -0.00105 0.00209 -0.00113 0.00000 79 2PZ 0.01764 0.00000 0.00000 0.00000 0.00000 80 3S 0.00000 -0.00132 0.00381 -0.00154 0.00000 81 3PX 0.00000 0.00000 0.00000 0.00000 0.00091 82 3PY 0.00000 -0.00140 0.00101 -0.00106 0.00000 83 3PZ 0.02738 0.00000 0.00000 0.00000 0.00000 84 4XX 0.00000 0.00001 -0.00004 0.00001 0.00000 85 4YY 0.00000 -0.00004 -0.00009 -0.00004 0.00000 86 4ZZ 0.00000 0.00001 -0.00004 0.00002 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 -0.00013 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00076 0.00000 0.00000 0.00000 0.00000 90 13 C 1S -0.00001 0.00000 0.00000 0.00000 0.00000 91 2S -0.00011 0.00000 0.00001 0.00000 0.00002 92 2PX 0.00029 0.00000 0.00000 0.00000 0.00000 93 2PY 0.00054 0.00000 0.00006 0.00000 0.00005 94 2PZ -0.00040 0.00000 0.00001 0.00000 0.00003 95 3S -0.00115 -0.00002 0.00012 0.00010 0.00014 96 3PX -0.00039 0.00009 -0.00008 -0.00002 0.00002 97 3PY 0.00036 0.00000 0.00020 0.00008 0.00014 98 3PZ -0.00164 -0.00005 0.00004 0.00004 0.00010 99 4XX 0.00016 0.00000 0.00000 0.00000 0.00000 100 4YY -0.00003 0.00000 0.00000 0.00000 0.00000 101 4ZZ -0.00008 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00003 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 106 2S -0.00003 0.00000 -0.00001 0.00000 -0.00001 107 15 H 1S 0.00036 0.00000 0.00003 0.00000 0.00003 108 2S 0.00030 0.00011 -0.00012 0.00014 0.00013 109 16 H 1S -0.00083 0.00000 0.00000 0.00000 0.00000 110 2S -0.00318 0.00001 -0.00003 0.00004 -0.00002 71 72 73 74 75 71 4XZ 0.00067 72 4YZ 0.00000 0.00115 73 11 H 1S 0.00192 0.00213 0.21730 74 2S 0.00033 0.00049 0.11673 0.16668 75 12 C 1S 0.00000 0.00000 0.00000 0.00021 2.05245 76 2S 0.00000 0.00000 -0.00020 -0.00292 -0.01388 77 2PX 0.00000 0.00000 -0.00008 -0.00096 0.00000 78 2PY 0.00000 0.00000 -0.00060 -0.00840 0.00000 79 2PZ 0.00000 0.00207 -0.00007 -0.00147 0.00000 80 3S 0.00000 0.00000 -0.00437 -0.01684 -0.02823 81 3PX 0.00000 0.00000 0.00017 0.00070 0.00000 82 3PY 0.00000 0.00000 -0.00215 -0.00963 0.00000 83 3PZ 0.00000 0.00076 0.00036 0.00030 0.00000 84 4XX 0.00000 0.00000 0.00000 0.00011 -0.00113 85 4YY 0.00000 0.00000 0.00003 -0.00012 -0.00135 86 4ZZ 0.00000 0.00000 0.00000 0.00014 -0.00128 87 4XY 0.00000 0.00000 0.00003 0.00013 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 -0.00023 0.00006 0.00028 0.00000 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00001 0.00000 0.00014 -0.00056 92 2PX 0.00000 0.00004 0.00000 0.00019 -0.00122 93 2PY 0.00000 0.00002 0.00000 0.00025 -0.00084 94 2PZ 0.00000 0.00000 0.00000 0.00009 -0.00090 95 3S 0.00001 0.00009 0.00012 0.00195 -0.00078 96 3PX 0.00000 0.00017 0.00012 0.00155 -0.00106 97 3PY 0.00001 0.00007 0.00009 0.00146 -0.00083 98 3PZ 0.00000 0.00002 0.00007 0.00065 -0.00049 99 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 100 4YY 0.00000 0.00000 0.00000 -0.00002 0.00001 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 102 4XY 0.00000 0.00000 0.00000 0.00000 -0.00009 103 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00010 104 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00007 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 -0.00015 0.00017 107 15 H 1S 0.00000 0.00006 -0.00002 -0.00111 -0.00195 108 2S 0.00000 0.00028 -0.00111 -0.00577 -0.00108 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00001 -0.00003 0.00000 -0.00001 0.00020 76 77 78 79 80 76 2S 0.32858 77 2PX 0.00000 0.36527 78 2PY 0.00000 0.00000 0.41396 79 2PZ 0.00000 0.00000 0.00000 0.38780 80 3S 0.19359 0.00000 0.00000 0.00000 0.21077 81 3PX 0.00000 0.09868 0.00000 0.00000 0.00000 82 3PY 0.00000 0.00000 0.07497 0.00000 0.00000 83 3PZ 0.00000 0.00000 0.00000 0.08943 0.00000 84 4XX -0.00691 0.00000 0.00000 0.00000 -0.00345 85 4YY -0.00214 0.00000 0.00000 0.00000 -0.00143 86 4ZZ -0.00395 0.00000 0.00000 0.00000 -0.00188 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 C 1S -0.00060 -0.00141 -0.00078 -0.00087 0.00022 91 2S 0.01187 0.02037 0.01124 0.01204 0.00456 92 2PX 0.01856 -0.00179 0.01936 0.03548 0.00494 93 2PY 0.01223 0.02035 0.00101 0.00947 0.00958 94 2PZ 0.01316 0.03035 0.01092 0.00044 0.00775 95 3S 0.01484 0.02309 0.00880 0.01334 -0.00506 96 3PX 0.01296 0.00351 0.00899 0.02073 -0.00320 97 3PY 0.00945 0.00841 -0.00242 0.00430 0.00699 98 3PZ 0.00551 0.01438 0.00436 0.00146 0.00466 99 4XX 0.00037 -0.00086 0.00073 0.00091 0.00091 100 4YY -0.00035 -0.00002 -0.00043 0.00003 -0.00082 101 4ZZ -0.00025 0.00004 0.00009 -0.00060 0.00017 102 4XY 0.00096 0.00025 -0.00003 0.00125 0.00024 103 4XZ 0.00093 0.00023 0.00103 -0.00006 0.00026 104 4YZ 0.00074 0.00115 -0.00003 0.00004 0.00022 105 14 H 1S -0.00019 -0.00015 -0.00048 -0.00005 -0.00272 106 2S -0.00267 -0.00205 -0.00619 -0.00010 -0.00812 107 15 H 1S 0.03074 0.02516 0.02147 0.05179 0.04231 108 2S 0.01155 0.01640 0.01380 0.03549 0.03460 109 16 H 1S -0.00019 -0.00024 -0.00002 -0.00040 -0.00112 110 2S -0.00346 -0.00315 0.00014 -0.00601 -0.00369 81 82 83 84 85 81 3PX 0.11153 82 3PY 0.00000 0.04789 83 3PZ 0.00000 0.00000 0.08313 84 4XX 0.00000 0.00000 0.00000 0.00089 85 4YY 0.00000 0.00000 0.00000 -0.00007 0.00115 86 4ZZ 0.00000 0.00000 0.00000 0.00009 -0.00008 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 C 1S -0.00092 -0.00042 0.00016 -0.00002 0.00001 91 2S 0.01216 0.00475 0.00100 0.00033 -0.00034 92 2PX 0.00576 0.00892 0.01352 -0.00069 -0.00007 93 2PY 0.00608 -0.00021 -0.00102 0.00063 -0.00048 94 2PZ 0.01273 0.00352 0.00278 0.00071 -0.00009 95 3S 0.01585 0.00225 0.00025 0.00076 -0.00077 96 3PX 0.02180 0.00760 0.01397 -0.00128 0.00026 97 3PY 0.00353 -0.00011 -0.00054 0.00040 -0.00082 98 3PZ 0.01141 0.00135 0.00763 0.00104 -0.00027 99 4XX -0.00151 0.00062 0.00131 -0.00001 -0.00003 100 4YY 0.00017 -0.00047 0.00019 -0.00005 0.00005 101 4ZZ 0.00104 -0.00029 -0.00102 0.00005 -0.00008 102 4XY 0.00002 0.00000 0.00013 -0.00003 0.00000 103 4XZ -0.00002 0.00011 0.00007 0.00000 -0.00007 104 4YZ 0.00017 0.00000 0.00004 -0.00001 0.00000 105 14 H 1S -0.00037 -0.00045 0.00034 -0.00001 0.00010 106 2S -0.00298 -0.00322 0.00166 -0.00023 0.00096 107 15 H 1S 0.00885 0.01091 0.02306 -0.00030 -0.00095 108 2S 0.00565 0.01007 0.02224 0.00041 -0.00160 109 16 H 1S -0.00025 -0.00049 -0.00225 0.00001 -0.00001 110 2S -0.00126 -0.00045 -0.00783 0.00010 -0.00028 86 87 88 89 90 86 4ZZ 0.00094 87 4XY 0.00000 0.00095 88 4XZ 0.00000 0.00000 0.00067 89 4YZ 0.00000 0.00000 0.00000 0.00115 90 13 C 1S 0.00000 -0.00009 -0.00008 -0.00008 2.05425 91 2S -0.00006 0.00095 0.00078 0.00080 -0.01359 92 2PX 0.00014 0.00016 0.00014 0.00129 0.00000 93 2PY 0.00031 -0.00001 0.00105 -0.00001 0.00000 94 2PZ -0.00052 0.00132 -0.00007 0.00003 0.00000 95 3S -0.00029 0.00050 0.00024 0.00045 -0.03429 96 3PX 0.00065 0.00001 0.00000 0.00035 0.00000 97 3PY 0.00011 -0.00001 0.00013 -0.00002 0.00000 98 3PZ -0.00083 0.00026 0.00003 0.00003 0.00000 99 4XX 0.00002 -0.00001 0.00000 -0.00008 -0.00095 100 4YY -0.00009 0.00001 -0.00011 0.00001 -0.00152 101 4ZZ 0.00003 -0.00011 0.00002 -0.00002 -0.00138 102 4XY -0.00005 0.00001 0.00000 0.00002 0.00000 103 4XZ 0.00001 -0.00001 0.00003 0.00000 0.00000 104 4YZ -0.00002 0.00001 -0.00001 0.00000 0.00000 105 14 H 1S -0.00001 0.00003 -0.00001 0.00002 -0.00197 106 2S -0.00027 0.00007 -0.00006 0.00006 -0.00116 107 15 H 1S 0.00187 0.00108 0.00192 0.00213 0.00000 108 2S 0.00282 0.00025 0.00033 0.00049 0.00027 109 16 H 1S 0.00008 -0.00001 0.00005 0.00000 -0.00201 110 2S 0.00080 -0.00005 0.00019 -0.00003 -0.00097 91 92 93 94 95 91 2S 0.32094 92 2PX 0.00000 0.34491 93 2PY 0.00000 0.00000 0.41157 94 2PZ 0.00000 0.00000 0.00000 0.39499 95 3S 0.23879 0.00000 0.00000 0.00000 0.29360 96 3PX 0.00000 0.12171 0.00000 0.00000 0.00000 97 3PY 0.00000 0.00000 0.09039 0.00000 0.00000 98 3PZ 0.00000 0.00000 0.00000 0.10191 0.00000 99 4XX -0.00940 0.00000 0.00000 0.00000 -0.00736 100 4YY 0.00139 0.00000 0.00000 0.00000 0.00149 101 4ZZ -0.00125 0.00000 0.00000 0.00000 -0.00031 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.03177 0.00026 0.09682 0.00120 0.03597 106 2S 0.01562 -0.00004 0.06063 0.00080 0.01330 107 15 H 1S -0.00024 -0.00034 -0.00001 -0.00039 -0.00442 108 2S -0.00402 -0.00545 -0.00013 -0.00538 -0.01661 109 16 H 1S 0.03247 0.00962 0.01229 0.07671 0.04030 110 2S 0.01562 0.00596 0.00788 0.04558 0.01783 96 97 98 99 100 96 3PX 0.14698 97 3PY 0.00000 0.06339 98 3PZ 0.00000 0.00000 0.09032 99 4XX 0.00000 0.00000 0.00000 0.00137 100 4YY 0.00000 0.00000 0.00000 -0.00013 0.00173 101 4ZZ 0.00000 0.00000 0.00000 -0.00004 -0.00024 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00014 0.05192 0.00020 -0.00095 0.00733 106 2S -0.00027 0.04997 0.00009 -0.00144 0.00615 107 15 H 1S -0.00289 -0.00020 -0.00200 0.00003 -0.00001 108 2S -0.01156 -0.00053 -0.00658 0.00021 -0.00041 109 16 H 1S 0.00519 0.00532 0.04264 -0.00093 -0.00111 110 2S 0.00462 0.00552 0.03913 -0.00101 -0.00284 101 102 103 104 105 101 4ZZ 0.00147 102 4XY 0.00000 0.00043 103 4XZ 0.00000 0.00000 0.00052 104 4YZ 0.00000 0.00000 0.00000 0.00060 105 14 H 1S -0.00109 0.00000 0.00001 0.00012 0.21453 106 2S -0.00311 0.00000 0.00000 0.00001 0.10829 107 15 H 1S 0.00007 -0.00001 0.00006 0.00000 -0.00002 108 2S 0.00084 -0.00004 0.00017 -0.00003 -0.00099 109 16 H 1S 0.00482 0.00021 0.00092 0.00155 -0.00053 110 2S 0.00486 0.00005 0.00015 0.00028 -0.00827 106 107 108 109 110 106 2S 0.14219 107 15 H 1S -0.00110 0.21730 108 2S -0.00521 0.11673 0.16668 109 16 H 1S -0.00859 0.00000 0.00039 0.21517 110 2S -0.02577 0.00042 0.00464 0.10602 0.13734 Gross orbital populations: 1 1 1 C 1S 1.99209 2 2S 0.69808 3 2PX 0.57339 4 2PY 0.74476 5 2PZ 0.71319 6 3S 0.60741 7 3PX 0.41474 8 3PY 0.22770 9 3PZ 0.31604 10 4XX -0.02015 11 4YY 0.00176 12 4ZZ 0.00727 13 4XY 0.00611 14 4XZ 0.00290 15 4YZ 0.01224 16 2 H 1S 0.52921 17 2S 0.32549 18 3 H 1S 0.52903 19 2S 0.31873 20 4 C 1S 1.99209 21 2S 0.69808 22 2PX 0.57339 23 2PY 0.74476 24 2PZ 0.71319 25 3S 0.60741 26 3PX 0.41474 27 3PY 0.22770 28 3PZ 0.31604 29 4XX -0.02015 30 4YY 0.00176 31 4ZZ 0.00727 32 4XY 0.00611 33 4XZ 0.00290 34 4YZ 0.01224 35 5 H 1S 0.52903 36 2S 0.31873 37 6 H 1S 0.52921 38 2S 0.32549 39 7 C 1S 1.99218 40 2S 0.70172 41 2PX 0.60046 42 2PY 0.73022 43 2PZ 0.69996 44 3S 0.62304 45 3PX 0.37682 46 3PY 0.28780 47 3PZ 0.31367 48 4XX -0.01613 49 4YY 0.01096 50 4ZZ 0.00287 51 4XY 0.00384 52 4XZ 0.00452 53 4YZ 0.00496 54 8 H 1S 0.53077 55 2S 0.31341 56 9 H 1S 0.53023 57 2S 0.32949 58 10 C 1S 1.99185 59 2S 0.70935 60 2PX 0.64241 61 2PY 0.75039 62 2PZ 0.67937 63 3S 0.49130 64 3PX 0.32132 65 3PY 0.19553 66 3PZ 0.29024 67 4XX -0.01238 68 4YY 0.00187 69 4ZZ -0.00540 70 4XY 0.00867 71 4XZ 0.00528 72 4YZ 0.00989 73 11 H 1S 0.53357 74 2S 0.34595 75 12 C 1S 1.99185 76 2S 0.70935 77 2PX 0.64241 78 2PY 0.75039 79 2PZ 0.67937 80 3S 0.49130 81 3PX 0.32132 82 3PY 0.19554 83 3PZ 0.29023 84 4XX -0.01238 85 4YY 0.00187 86 4ZZ -0.00540 87 4XY 0.00867 88 4XZ 0.00528 89 4YZ 0.00989 90 13 C 1S 1.99218 91 2S 0.70172 92 2PX 0.60046 93 2PY 0.73022 94 2PZ 0.69996 95 3S 0.62304 96 3PX 0.37682 97 3PY 0.28780 98 3PZ 0.31366 99 4XX -0.01613 100 4YY 0.01096 101 4ZZ 0.00287 102 4XY 0.00384 103 4XZ 0.00452 104 4YZ 0.00496 105 14 H 1S 0.53023 106 2S 0.32949 107 15 H 1S 0.53357 108 2S 0.34595 109 16 H 1S 0.53077 110 2S 0.31341 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.023116 0.376815 0.382184 0.570245 -0.034304 -0.038184 2 H 0.376815 0.570651 -0.042359 -0.038185 0.004828 -0.008126 3 H 0.382184 -0.042359 0.553318 -0.034304 -0.007933 0.004827 4 C 0.570245 -0.038185 -0.034304 5.023116 0.382184 0.376815 5 H -0.034304 0.004828 -0.007933 0.382184 0.553319 -0.042359 6 H -0.038184 -0.008126 0.004827 0.376815 -0.042359 0.570650 7 C 0.090642 -0.008624 -0.007010 -0.014197 0.000601 0.000868 8 H -0.013430 -0.002766 0.000917 -0.006334 -0.000001 0.000433 9 H -0.004595 0.000387 -0.000779 0.000937 -0.000023 -0.000025 10 C -0.013623 0.000309 -0.002515 -0.022234 0.000448 0.000524 11 H 0.000600 -0.000044 0.000400 -0.000100 -0.000006 0.000006 12 C -0.022235 0.000524 0.000448 -0.013624 -0.002515 0.000309 13 C -0.014198 0.000868 0.000601 0.090642 -0.007011 -0.008625 14 H 0.000937 -0.000025 -0.000023 -0.004596 -0.000780 0.000387 15 H -0.000100 0.000006 -0.000006 0.000600 0.000400 -0.000044 16 H -0.006334 0.000433 -0.000001 -0.013431 0.000918 -0.002766 7 8 9 10 11 12 1 C 0.090642 -0.013430 -0.004595 -0.013623 0.000600 -0.022235 2 H -0.008624 -0.002766 0.000387 0.000309 -0.000044 0.000524 3 H -0.007010 0.000917 -0.000779 -0.002515 0.000400 0.000448 4 C -0.014197 -0.006334 0.000937 -0.022234 -0.000100 -0.013624 5 H 0.000601 -0.000001 -0.000023 0.000448 -0.000006 -0.002515 6 H 0.000868 0.000433 -0.000025 0.000524 0.000006 0.000309 7 C 5.097540 0.370661 0.362287 0.564508 -0.059617 -0.043039 8 H 0.370661 0.564548 -0.043161 -0.029618 0.005452 -0.013395 9 H 0.362287 -0.043161 0.573309 -0.026899 -0.007310 0.005466 10 C 0.564508 -0.029618 -0.026899 4.789080 0.369500 0.546477 11 H -0.059617 0.005452 -0.007310 0.369500 0.617450 -0.045290 12 C -0.043039 -0.013395 0.005466 0.546477 -0.045290 4.789081 13 C -0.030612 0.005838 0.000390 -0.043039 0.006653 0.564507 14 H 0.000390 -0.000092 -0.000007 0.005466 -0.000159 -0.026899 15 H 0.006653 -0.000012 -0.000159 -0.045290 -0.008003 0.369500 16 H 0.005838 0.005138 -0.000092 -0.013396 -0.000012 -0.029618 13 14 15 16 1 C -0.014198 0.000937 -0.000100 -0.006334 2 H 0.000868 -0.000025 0.000006 0.000433 3 H 0.000601 -0.000023 -0.000006 -0.000001 4 C 0.090642 -0.004596 0.000600 -0.013431 5 H -0.007011 -0.000780 0.000400 0.000918 6 H -0.008625 0.000387 -0.000044 -0.002766 7 C -0.030612 0.000390 0.006653 0.005838 8 H 0.005838 -0.000092 -0.000012 0.005138 9 H 0.000390 -0.000007 -0.000159 -0.000092 10 C -0.043039 0.005466 -0.045290 -0.013396 11 H 0.006653 -0.000159 -0.008003 -0.000012 12 C 0.564507 -0.026899 0.369500 -0.029618 13 C 5.097542 0.362287 -0.059617 0.370661 14 H 0.362287 0.573309 -0.007310 -0.043161 15 H -0.059617 -0.007310 0.617449 0.005452 16 H 0.370661 -0.043161 0.005452 0.564548 Mulliken charges: 1 1 C -0.297535 2 H 0.145307 3 H 0.152235 4 C -0.297535 5 H 0.152234 6 H 0.145308 7 C -0.336887 8 H 0.155821 9 H 0.140275 10 C -0.079697 11 H 0.120480 12 C -0.079696 13 C -0.336887 14 H 0.140275 15 H 0.120480 16 H 0.155821 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000007 4 C 0.000008 7 C -0.040791 10 C 0.040783 12 C 0.040784 13 C -0.040790 APT charges: 1 1 C -0.008313 2 H 0.004293 3 H -0.005163 4 C -0.008311 5 H -0.005164 6 H 0.004295 7 C 0.067091 8 H -0.004468 9 H 0.002111 10 C -0.060648 11 H 0.005095 12 C -0.060653 13 C 0.067095 14 H 0.002112 15 H 0.005096 16 H -0.004469 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.009182 4 C -0.009180 7 C 0.064734 10 C -0.055553 12 C -0.055558 13 C 0.064738 Electronic spatial extent (au): = 615.1456 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3943 Y= 0.0000 Z= 0.0066 Tot= 0.3944 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6397 YY= -35.6271 ZZ= -36.6987 XY= 0.0001 XZ= 2.5886 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9845 YY= 2.0281 ZZ= 0.9564 XY= 0.0001 XZ= 2.5886 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6318 YYY= 0.0000 ZZZ= 0.1695 XYY= 1.1116 XXY= 0.0000 XXZ= -1.8787 XZZ= 1.1864 YZZ= 0.0000 YYZ= -1.1639 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1258 YYYY= -313.5801 ZZZZ= -102.6196 XXXY= 0.0005 XXXZ= 16.8038 YYYX= 0.0006 YYYZ= -0.0001 ZZZX= 2.7291 ZZZY= -0.0001 XXYY= -122.2787 XXZZ= -82.8067 YYZZ= -71.9662 XXYZ= -0.0001 YYXZ= 4.1388 ZZXY= -0.0001 N-N= 2.239832649988D+02 E-N=-9.900908434349D+02 KE= 2.321593949082D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.185307 15.884895 2 O -10.185294 15.882252 3 O -10.180973 15.878643 4 O -10.180382 15.889376 5 O -10.175700 15.876229 6 O -10.175197 15.885938 7 O -0.800264 1.459453 8 O -0.739312 1.504168 9 O -0.710801 1.510877 10 O -0.617144 1.380732 11 O -0.575811 1.289971 12 O -0.514845 1.306495 13 O -0.484993 0.939420 14 O -0.458414 0.945739 15 O -0.421554 1.228832 16 O -0.401228 1.247941 17 O -0.399904 1.130149 18 O -0.361254 1.135903 19 O -0.350040 1.226348 20 O -0.337462 1.174032 21 O -0.335089 0.968368 22 O -0.221105 1.137818 23 O -0.218921 1.196121 24 V -0.008602 1.398182 25 V 0.019584 1.404218 26 V 0.096113 0.931843 27 V 0.109806 0.882093 28 V 0.125102 1.613570 29 V 0.143897 0.879597 30 V 0.146745 1.063226 31 V 0.152167 0.997871 32 V 0.172589 1.036924 33 V 0.203534 1.222061 34 V 0.205530 0.992448 35 V 0.239714 1.091913 36 V 0.250016 1.128418 37 V 0.293467 1.369465 38 V 0.324236 1.238539 39 V 0.364902 1.499045 40 V 0.431819 1.411322 41 V 0.466038 1.532490 42 V 0.505008 1.574751 43 V 0.523900 1.618743 44 V 0.555611 1.879862 45 V 0.577123 1.939557 46 V 0.584256 1.751120 47 V 0.615809 1.783523 48 V 0.627046 2.388069 49 V 0.643079 2.068222 50 V 0.657927 2.211942 51 V 0.672460 1.947962 52 V 0.675424 2.385038 53 V 0.730264 2.462844 54 V 0.745279 2.539882 55 V 0.821012 2.570331 56 V 0.854567 2.813899 57 V 0.864381 2.532459 58 V 0.864605 2.888848 59 V 0.867206 2.865639 60 V 0.884810 2.849890 61 V 0.893858 2.572627 62 V 0.938568 2.742364 63 V 0.954065 2.625989 64 V 0.961269 2.620715 65 V 0.989676 2.655349 66 V 1.007515 2.267281 67 V 1.059711 2.315854 68 V 1.070440 2.305367 69 V 1.111728 2.483518 70 V 1.160853 2.262658 71 V 1.232201 2.332394 72 V 1.288517 2.253039 73 V 1.386703 2.461813 74 V 1.397956 2.553845 75 V 1.495522 2.678766 76 V 1.529708 2.643649 77 V 1.609278 2.800346 78 V 1.612277 2.739859 79 V 1.739608 2.933865 80 V 1.765007 2.937620 81 V 1.829715 3.011940 82 V 1.921685 3.075446 83 V 1.932273 3.255102 84 V 1.961078 3.111341 85 V 1.975767 3.274098 86 V 1.992858 3.313084 87 V 2.035615 3.415015 88 V 2.053451 3.288610 89 V 2.090326 3.447419 90 V 2.130531 3.536845 91 V 2.195238 3.547522 92 V 2.197774 3.484849 93 V 2.252003 3.599257 94 V 2.277814 3.511746 95 V 2.278320 3.519844 96 V 2.431923 3.691525 97 V 2.528527 4.114955 98 V 2.576605 4.024254 99 V 2.604569 4.395005 100 V 2.609234 3.964821 101 V 2.671197 4.158392 102 V 2.700699 4.543459 103 V 2.870209 4.727181 104 V 3.050020 4.809411 105 V 4.120154 10.153626 106 V 4.228970 10.370550 107 V 4.279249 10.129170 108 V 4.287425 10.294642 109 V 4.432526 10.396476 110 V 4.536931 10.242776 Total kinetic energy from orbitals= 2.321593949082D+02 Exact polarizability: 76.071 0.000 80.746 6.781 0.000 50.533 Approx polarizability: 130.576 0.000 137.842 12.364 0.000 74.236 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -526.6994 -9.8745 -2.0064 -0.0005 -0.0002 0.0005 Low frequencies --- 8.0628 136.1620 201.4821 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9334406 3.1379234 0.8390805 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 -- -526.6994 136.1612 201.4810 Red. masses -- 8.2207 2.2123 3.8182 Frc consts -- 1.3436 0.0242 0.0913 IR Inten -- 5.8023 0.7841 0.9354 Atom AN X Y Z X Y Z X Y Z 1 6 0.38 0.10 -0.12 0.09 0.05 0.16 0.06 0.16 -0.13 2 1 -0.09 -0.05 0.06 0.06 0.30 0.34 0.04 0.01 -0.22 3 1 -0.12 -0.04 0.02 0.20 -0.19 0.29 -0.09 0.29 -0.19 4 6 0.38 -0.10 -0.12 -0.09 0.05 -0.16 -0.06 0.16 0.13 5 1 -0.12 0.04 0.02 -0.20 -0.19 -0.29 0.09 0.29 0.19 6 1 -0.09 0.05 0.06 -0.06 0.30 -0.34 -0.04 0.01 0.22 7 6 -0.36 -0.12 0.11 -0.10 -0.07 -0.05 -0.21 -0.11 0.11 8 1 0.18 0.04 -0.14 -0.10 -0.13 -0.02 0.01 -0.05 0.01 9 1 -0.24 -0.10 0.06 -0.11 -0.06 -0.13 -0.30 -0.12 0.16 10 6 -0.01 -0.07 0.02 -0.03 0.02 -0.04 -0.09 -0.05 0.06 11 1 0.09 0.01 -0.09 -0.04 0.09 -0.08 -0.20 -0.04 0.13 12 6 -0.01 0.07 0.02 0.03 0.02 0.04 0.09 -0.05 -0.06 13 6 -0.36 0.12 0.11 0.10 -0.07 0.05 0.21 -0.11 -0.11 14 1 -0.24 0.10 0.06 0.11 -0.06 0.13 0.30 -0.12 -0.16 15 1 0.09 -0.01 -0.09 0.04 0.09 0.08 0.20 -0.04 -0.13 16 1 0.18 -0.04 -0.14 0.10 -0.13 0.02 -0.01 -0.05 -0.01 4 5 6 A A A Frequencies -- 283.8358 374.9144 405.1786 Red. masses -- 2.7341 2.5519 2.9189 Frc consts -- 0.1298 0.2113 0.2823 IR Inten -- 0.3243 0.1106 2.3227 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.07 0.08 0.00 -0.01 0.25 -0.10 -0.07 2 1 -0.01 0.00 0.14 0.04 -0.01 0.01 0.31 -0.04 -0.06 3 1 0.27 0.00 0.05 0.10 -0.01 -0.01 0.35 -0.09 -0.09 4 6 0.10 0.00 0.07 0.08 0.00 -0.01 -0.25 -0.10 0.07 5 1 0.27 0.00 0.05 0.10 0.01 -0.01 -0.35 -0.09 0.09 6 1 -0.01 0.00 0.14 0.04 0.01 0.01 -0.31 -0.04 0.06 7 6 0.05 -0.04 -0.16 0.02 0.22 0.03 0.04 0.04 -0.03 8 1 0.14 -0.14 -0.15 0.00 0.47 -0.06 0.29 0.09 -0.13 9 1 0.04 -0.03 -0.27 0.06 0.20 0.33 -0.12 0.03 0.07 10 6 -0.16 0.00 0.09 -0.10 0.00 -0.05 -0.02 0.06 0.05 11 1 -0.37 0.03 0.22 -0.15 -0.12 0.06 -0.14 0.02 0.16 12 6 -0.16 0.00 0.09 -0.10 0.00 -0.05 0.02 0.06 -0.05 13 6 0.05 0.04 -0.16 0.02 -0.22 0.03 -0.04 0.04 0.03 14 1 0.04 0.03 -0.27 0.06 -0.20 0.33 0.12 0.03 -0.07 15 1 -0.37 -0.03 0.22 -0.15 0.12 0.06 0.14 0.02 -0.16 16 1 0.14 0.14 -0.15 0.00 -0.47 -0.06 -0.29 0.09 0.13 7 8 9 A A A Frequencies -- 490.9791 590.0439 626.7066 Red. masses -- 2.5057 1.9946 1.0930 Frc consts -- 0.3559 0.4091 0.2529 IR Inten -- 0.6437 0.0112 1.6405 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.03 -0.05 0.00 0.00 0.00 0.03 0.00 0.05 2 1 0.08 -0.06 -0.07 0.03 -0.01 -0.02 0.45 -0.06 -0.25 3 1 0.03 0.00 -0.06 -0.03 0.00 0.00 -0.47 0.06 0.07 4 6 -0.09 -0.03 0.05 0.00 0.00 0.00 0.03 0.00 0.05 5 1 -0.03 0.00 0.06 0.03 0.00 0.00 -0.47 -0.06 0.07 6 1 -0.08 -0.06 0.07 -0.03 -0.01 0.02 0.45 0.06 -0.25 7 6 -0.08 0.02 0.09 0.03 -0.07 0.06 0.00 0.00 -0.02 8 1 -0.31 0.09 0.14 0.07 -0.48 0.21 -0.02 -0.03 0.00 9 1 0.06 0.03 0.09 -0.13 -0.04 -0.33 0.02 0.01 -0.06 10 6 0.14 0.00 -0.14 0.10 0.11 0.11 -0.02 0.00 -0.01 11 1 0.40 0.04 -0.34 0.21 0.02 0.10 -0.04 -0.01 0.00 12 6 -0.14 0.00 0.14 -0.10 0.11 -0.11 -0.02 0.00 -0.01 13 6 0.08 0.02 -0.09 -0.03 -0.07 -0.06 0.00 0.00 -0.02 14 1 -0.06 0.03 -0.09 0.13 -0.04 0.33 0.02 -0.01 -0.06 15 1 -0.40 0.04 0.34 -0.21 0.02 -0.10 -0.04 0.01 0.00 16 1 0.31 0.09 -0.14 -0.07 -0.48 -0.21 -0.02 0.03 0.00 10 11 12 A A A Frequencies -- 695.9496 782.2981 814.9241 Red. masses -- 1.2105 1.5037 1.1189 Frc consts -- 0.3454 0.5422 0.4378 IR Inten -- 24.0284 0.4998 0.1771 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.04 0.01 0.01 0.02 -0.04 -0.02 2 1 0.02 0.01 0.00 -0.10 0.01 0.05 0.33 0.13 -0.09 3 1 -0.02 0.00 0.01 -0.02 -0.02 0.03 0.34 -0.05 -0.06 4 6 -0.02 0.00 0.02 0.04 0.01 -0.01 0.02 0.04 -0.02 5 1 -0.02 0.00 0.01 0.02 -0.01 -0.03 0.34 0.05 -0.06 6 1 0.02 -0.01 0.00 0.10 0.01 -0.05 0.33 -0.13 -0.09 7 6 0.00 -0.04 -0.01 0.01 -0.04 -0.02 0.00 -0.01 0.03 8 1 0.19 0.11 -0.14 0.30 0.13 -0.18 -0.31 -0.15 0.19 9 1 -0.32 -0.09 0.28 -0.43 -0.10 0.31 -0.28 -0.03 0.06 10 6 0.07 0.00 -0.04 0.12 0.03 -0.06 -0.02 0.03 -0.01 11 1 -0.37 -0.05 0.29 -0.12 -0.02 0.14 -0.03 0.02 0.00 12 6 0.07 0.00 -0.04 -0.12 0.03 0.06 -0.02 -0.03 -0.01 13 6 0.00 0.04 -0.01 -0.01 -0.04 0.02 0.00 0.01 0.03 14 1 -0.32 0.09 0.28 0.43 -0.10 -0.31 -0.28 0.03 0.06 15 1 -0.37 0.05 0.29 0.12 -0.02 -0.14 -0.03 -0.02 0.00 16 1 0.19 -0.11 -0.14 -0.30 0.13 0.18 -0.31 0.15 0.19 13 14 15 A A A Frequencies -- 856.6085 911.2839 949.9899 Red. masses -- 1.0294 1.1525 1.3726 Frc consts -- 0.4450 0.5639 0.7299 IR Inten -- 0.2567 14.1657 17.3484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.07 0.01 -0.02 -0.02 -0.01 0.01 2 1 0.13 0.43 0.18 -0.35 -0.11 0.14 0.14 0.04 -0.05 3 1 -0.08 -0.43 0.24 -0.35 -0.12 0.11 0.10 0.04 -0.03 4 6 -0.01 -0.01 -0.03 -0.07 0.01 0.02 -0.02 0.01 0.01 5 1 -0.08 0.43 0.24 0.35 -0.12 -0.11 0.10 -0.04 -0.03 6 1 0.13 -0.43 0.18 0.35 -0.11 -0.14 0.14 -0.04 -0.05 7 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.03 -0.09 -0.03 8 1 0.07 0.02 -0.04 0.26 0.05 -0.12 0.04 0.28 -0.18 9 1 0.08 0.01 -0.03 0.27 0.04 -0.16 0.07 -0.13 0.42 10 6 0.00 -0.01 0.00 0.02 0.00 -0.01 -0.06 -0.06 0.03 11 1 0.00 -0.01 0.00 -0.03 -0.03 0.05 0.23 0.10 -0.27 12 6 0.00 0.01 0.00 -0.02 0.00 0.01 -0.06 0.06 0.03 13 6 0.00 0.00 0.00 0.03 0.00 -0.01 0.03 0.09 -0.03 14 1 0.08 -0.01 -0.03 -0.27 0.04 0.16 0.07 0.13 0.42 15 1 0.00 0.01 0.00 0.03 -0.03 -0.05 0.23 -0.10 -0.27 16 1 0.07 -0.02 -0.04 -0.26 0.05 0.12 0.04 -0.28 -0.18 16 17 18 A A A Frequencies -- 971.3255 984.0057 994.3649 Red. masses -- 1.2903 1.3081 1.1405 Frc consts -- 0.7172 0.7462 0.6644 IR Inten -- 0.1098 2.7730 1.9510 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.05 -0.02 0.04 -0.05 -0.01 -0.04 2 1 0.06 0.01 -0.03 0.40 0.06 -0.17 -0.27 0.06 0.15 3 1 0.11 0.04 -0.05 0.04 0.07 -0.03 0.54 0.01 -0.12 4 6 0.00 0.00 -0.01 0.05 -0.02 -0.04 0.05 -0.01 0.04 5 1 0.11 -0.04 -0.05 -0.03 0.07 0.03 -0.54 0.01 0.12 6 1 0.06 -0.01 -0.03 -0.39 0.06 0.17 0.27 0.06 -0.15 7 6 -0.01 -0.07 0.05 -0.06 0.00 0.04 -0.04 -0.01 0.02 8 1 -0.19 0.07 0.07 0.20 0.02 -0.07 0.19 0.05 -0.08 9 1 0.55 -0.03 -0.01 0.32 0.04 -0.19 0.15 0.01 -0.06 10 6 0.00 -0.05 -0.06 0.04 0.01 -0.05 0.00 0.01 0.01 11 1 -0.30 -0.07 0.16 -0.26 -0.04 0.19 0.11 -0.01 -0.06 12 6 0.00 0.05 -0.06 -0.04 0.01 0.05 0.00 0.01 -0.01 13 6 -0.01 0.07 0.05 0.06 0.00 -0.04 0.04 -0.01 -0.02 14 1 0.55 0.03 -0.01 -0.32 0.04 0.19 -0.15 0.01 0.06 15 1 -0.30 0.07 0.16 0.26 -0.04 -0.19 -0.11 -0.01 0.06 16 1 -0.19 -0.07 0.07 -0.20 0.02 0.07 -0.19 0.05 0.08 19 20 21 A A A Frequencies -- 1012.2272 1016.8737 1110.0352 Red. masses -- 1.1873 1.1259 1.6474 Frc consts -- 0.7167 0.6860 1.1960 IR Inten -- 27.5869 5.1412 1.5841 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.02 -0.02 0.00 0.03 -0.01 0.01 0.00 2 1 -0.28 -0.09 0.11 0.22 0.02 -0.10 0.07 0.03 -0.03 3 1 -0.30 -0.13 0.09 -0.13 0.02 0.03 0.05 0.03 -0.02 4 6 0.05 0.00 -0.02 0.02 0.00 -0.03 -0.01 -0.01 0.00 5 1 -0.30 0.13 0.09 0.13 0.02 -0.03 0.05 -0.03 -0.02 6 1 -0.28 0.09 0.11 -0.22 0.02 0.10 0.07 -0.03 -0.03 7 6 0.06 -0.02 -0.03 -0.02 -0.02 0.00 -0.07 0.03 -0.05 8 1 -0.45 0.01 0.14 0.34 0.11 -0.18 -0.19 0.25 -0.10 9 1 -0.08 -0.06 0.19 0.00 -0.03 0.08 0.15 0.05 -0.02 10 6 -0.01 -0.01 0.01 -0.04 0.01 0.04 0.08 0.10 0.07 11 1 -0.08 0.06 0.01 0.39 0.08 -0.30 -0.16 0.55 -0.04 12 6 -0.01 0.01 0.01 0.04 0.01 -0.04 0.08 -0.10 0.07 13 6 0.06 0.02 -0.03 0.02 -0.02 0.00 -0.07 -0.03 -0.05 14 1 -0.08 0.06 0.19 0.00 -0.03 -0.08 0.15 -0.05 -0.02 15 1 -0.08 -0.06 0.01 -0.39 0.08 0.30 -0.16 -0.55 -0.04 16 1 -0.45 -0.01 0.14 -0.34 0.11 0.18 -0.19 -0.25 -0.10 22 23 24 A A A Frequencies -- 1114.4279 1255.9610 1260.3063 Red. masses -- 1.5290 1.4096 1.7984 Frc consts -- 1.1188 1.3101 1.6830 IR Inten -- 0.4869 0.0462 0.1203 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.00 0.12 -0.02 0.17 0.00 2 1 0.01 0.01 0.00 -0.14 -0.45 -0.08 0.07 0.36 0.06 3 1 0.01 0.00 0.00 0.09 0.44 -0.15 0.00 0.37 -0.10 4 6 0.00 0.00 0.00 -0.04 0.00 -0.12 -0.02 -0.17 0.00 5 1 -0.01 0.00 0.00 -0.09 0.44 0.15 0.00 -0.37 -0.10 6 1 -0.01 0.01 0.00 0.14 -0.45 0.08 0.07 -0.36 0.06 7 6 -0.03 0.12 0.00 -0.02 0.00 -0.02 0.00 0.02 -0.05 8 1 0.23 -0.21 0.03 -0.04 0.07 -0.04 -0.27 0.08 0.01 9 1 -0.38 0.13 -0.31 0.01 0.00 -0.01 -0.07 0.02 -0.02 10 6 -0.02 -0.08 -0.05 0.01 0.00 0.02 0.04 -0.04 0.04 11 1 0.13 -0.32 0.01 0.06 -0.10 0.06 0.09 -0.26 0.15 12 6 0.02 -0.08 0.05 -0.01 0.00 -0.02 0.04 0.04 0.04 13 6 0.03 0.12 0.00 0.02 0.00 0.02 0.00 -0.02 -0.05 14 1 0.38 0.13 0.31 -0.01 0.00 0.01 -0.07 -0.02 -0.02 15 1 -0.13 -0.32 -0.01 -0.06 -0.10 -0.06 0.09 0.26 0.15 16 1 -0.23 -0.21 -0.03 0.04 0.07 0.04 -0.27 -0.08 0.01 25 26 27 A A A Frequencies -- 1281.0075 1326.6375 1454.2624 Red. masses -- 1.4688 1.5000 1.2165 Frc consts -- 1.4201 1.5554 1.5158 IR Inten -- 0.2659 1.5376 0.8160 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.01 0.09 0.00 0.00 0.00 0.00 2 1 -0.08 -0.13 0.00 -0.05 0.20 0.09 0.01 0.00 0.00 3 1 0.02 0.10 -0.03 -0.08 0.21 -0.05 0.01 -0.01 0.00 4 6 -0.01 0.00 -0.03 0.01 -0.09 0.00 0.00 0.00 0.00 5 1 -0.02 0.10 0.03 -0.08 -0.21 -0.05 -0.01 -0.01 0.00 6 1 0.08 -0.13 0.00 -0.05 -0.20 0.09 -0.01 0.00 0.00 7 6 0.06 0.00 0.09 0.06 0.00 0.06 0.01 0.00 0.02 8 1 0.25 -0.27 0.14 0.19 -0.23 0.11 -0.10 0.36 -0.10 9 1 -0.04 -0.01 0.04 -0.03 -0.02 0.08 -0.20 0.05 -0.40 10 6 -0.05 -0.02 -0.08 -0.05 0.01 -0.06 0.05 -0.06 0.05 11 1 -0.23 0.42 -0.24 -0.21 0.41 -0.22 -0.11 0.34 -0.09 12 6 0.05 -0.02 0.08 -0.05 -0.01 -0.06 -0.05 -0.06 -0.05 13 6 -0.06 0.00 -0.09 0.06 0.00 0.06 -0.01 0.00 -0.02 14 1 0.04 -0.01 -0.04 -0.03 0.02 0.08 0.20 0.05 0.40 15 1 0.23 0.42 0.24 -0.21 -0.41 -0.22 0.11 0.34 0.09 16 1 -0.25 -0.27 -0.14 0.19 0.23 0.11 0.10 0.36 0.10 28 29 30 A A A Frequencies -- 1492.8235 1513.9682 1567.6610 Red. masses -- 1.1082 1.6240 1.4398 Frc consts -- 1.4550 2.1931 2.0847 IR Inten -- 1.1843 6.8909 2.5887 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.00 0.02 -0.01 0.00 -0.02 0.10 0.01 2 1 -0.02 0.38 0.31 -0.02 0.10 0.09 0.03 -0.27 -0.27 3 1 -0.19 0.40 -0.24 -0.08 0.10 -0.06 0.18 -0.27 0.20 4 6 -0.01 -0.07 0.00 0.02 0.01 0.00 -0.02 -0.10 0.01 5 1 0.19 0.40 0.24 -0.08 -0.10 -0.06 0.18 0.27 0.20 6 1 0.02 0.38 -0.31 -0.02 -0.10 0.09 0.03 0.27 -0.27 7 6 0.00 0.00 0.00 -0.03 -0.01 -0.04 -0.03 0.05 -0.05 8 1 0.01 0.00 0.00 0.08 -0.30 0.05 0.03 -0.32 0.08 9 1 0.00 0.00 0.00 0.27 -0.05 0.41 0.09 0.02 0.25 10 6 0.00 0.00 0.00 -0.02 0.16 -0.01 0.02 -0.05 0.02 11 1 0.00 0.01 0.00 0.15 -0.22 0.13 -0.04 0.06 -0.01 12 6 0.00 0.00 0.00 -0.02 -0.16 -0.01 0.02 0.05 0.02 13 6 0.00 0.00 0.00 -0.03 0.01 -0.04 -0.03 -0.05 -0.05 14 1 0.00 0.00 0.00 0.27 0.05 0.41 0.09 -0.02 0.25 15 1 0.00 0.01 0.00 0.15 0.22 0.13 -0.04 -0.06 -0.01 16 1 -0.01 0.00 0.00 0.08 0.30 0.05 0.03 0.32 0.08 31 32 33 A A A Frequencies -- 1612.9424 1616.7494 3152.3742 Red. masses -- 2.4766 2.3697 1.0816 Frc consts -- 3.7962 3.6494 6.3326 IR Inten -- 1.2997 0.6287 4.0099 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.04 -0.22 -0.24 -0.01 0.00 0.01 -0.02 0.02 -0.03 3 1 0.12 -0.22 0.21 -0.01 0.00 0.00 0.00 0.01 0.02 4 6 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.12 0.22 0.21 0.01 0.00 0.00 0.00 0.01 -0.02 6 1 -0.04 0.22 -0.24 0.01 0.00 -0.01 0.02 0.02 0.03 7 6 0.06 -0.08 0.06 0.10 -0.10 0.10 0.00 0.01 0.00 8 1 -0.06 0.35 -0.07 -0.06 0.38 -0.03 0.02 0.03 0.06 9 1 -0.07 -0.06 -0.21 -0.16 -0.08 -0.33 0.01 -0.20 -0.02 10 6 -0.06 0.16 -0.04 -0.11 0.10 -0.11 -0.03 -0.03 -0.04 11 1 0.10 -0.14 0.05 0.09 -0.37 0.04 0.34 0.31 0.49 12 6 -0.06 -0.16 -0.04 0.11 0.10 0.11 0.03 -0.03 0.04 13 6 0.06 0.08 0.06 -0.10 -0.10 -0.10 0.00 0.01 0.00 14 1 -0.07 0.06 -0.21 0.16 -0.08 0.33 -0.01 -0.20 0.02 15 1 0.10 0.14 0.05 -0.09 -0.37 -0.04 -0.34 0.31 -0.49 16 1 -0.06 -0.35 -0.07 0.06 0.38 0.03 -0.02 0.03 -0.06 34 35 36 A A A Frequencies -- 3161.8942 3162.7764 3170.0457 Red. masses -- 1.0534 1.0647 1.0617 Frc consts -- 6.2047 6.2753 6.2862 IR Inten -- 3.0085 23.4168 26.8800 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 2 1 0.24 -0.26 0.41 -0.03 0.04 -0.06 -0.08 0.09 -0.13 3 1 -0.05 -0.19 -0.34 0.01 0.03 0.05 0.02 0.07 0.12 4 6 0.02 0.04 0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 5 1 0.05 -0.19 0.34 0.01 -0.03 0.05 -0.02 0.07 -0.12 6 1 -0.24 -0.26 -0.41 -0.03 -0.04 -0.06 0.08 0.09 0.13 7 6 0.01 -0.01 0.01 -0.01 0.03 -0.02 0.02 -0.03 0.03 8 1 -0.04 -0.05 -0.13 0.10 0.12 0.29 -0.12 -0.15 -0.35 9 1 -0.01 0.15 0.02 0.02 -0.48 -0.06 -0.02 0.51 0.06 10 6 -0.01 0.00 -0.01 -0.02 -0.02 -0.02 -0.01 0.00 -0.01 11 1 0.05 0.05 0.07 0.19 0.18 0.28 0.08 0.07 0.12 12 6 0.01 0.00 0.01 -0.02 0.02 -0.02 0.01 0.00 0.01 13 6 -0.01 -0.01 -0.01 -0.01 -0.03 -0.02 -0.02 -0.03 -0.03 14 1 0.01 0.15 -0.02 0.02 0.48 -0.06 0.02 0.51 -0.06 15 1 -0.05 0.05 -0.07 0.19 -0.18 0.28 -0.08 0.07 -0.12 16 1 0.04 -0.05 0.13 0.10 -0.12 0.29 0.12 -0.15 0.35 37 38 39 A A A Frequencies -- 3174.0551 3177.0731 3238.5980 Red. masses -- 1.0664 1.0830 1.1144 Frc consts -- 6.3301 6.4407 6.8867 IR Inten -- 10.4202 7.5631 1.0407 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.00 0.00 -0.01 0.00 -0.02 -0.01 -0.06 2 1 0.24 -0.26 0.40 -0.06 0.07 -0.10 0.17 -0.19 0.27 3 1 -0.05 -0.20 -0.36 0.01 0.05 0.10 0.06 0.27 0.46 4 6 -0.02 -0.05 0.00 0.00 0.01 0.00 0.02 -0.01 0.06 5 1 -0.05 0.20 -0.36 0.01 -0.05 0.10 -0.06 0.27 -0.46 6 1 0.24 0.26 0.40 -0.06 -0.07 -0.10 -0.17 -0.19 -0.27 7 6 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 0.02 0.02 8 1 -0.01 -0.02 -0.04 -0.09 -0.11 -0.26 -0.06 -0.07 -0.17 9 1 0.00 -0.01 0.00 -0.01 0.28 0.03 0.01 -0.15 -0.01 10 6 -0.01 -0.01 -0.01 -0.03 -0.02 -0.04 0.00 0.00 0.00 11 1 0.09 0.09 0.14 0.28 0.26 0.40 -0.01 -0.01 -0.02 12 6 -0.01 0.01 -0.01 -0.03 0.02 -0.04 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.02 -0.02 14 1 0.00 0.01 0.00 -0.01 -0.28 0.03 -0.01 -0.15 0.01 15 1 0.09 -0.09 0.14 0.28 -0.26 0.40 0.01 -0.01 0.02 16 1 -0.01 0.02 -0.04 -0.09 0.11 -0.26 0.06 -0.07 0.17 40 41 42 A A A Frequencies -- 3244.4091 3246.7711 3262.8894 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9111 6.9191 7.0053 IR Inten -- 8.1454 15.9398 22.3090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.02 -0.01 -0.07 2 1 -0.02 0.02 -0.02 0.07 -0.08 0.12 0.19 -0.22 0.31 3 1 -0.01 -0.04 -0.07 0.02 0.10 0.17 0.06 0.28 0.48 4 6 0.00 0.00 0.01 0.01 0.00 0.02 -0.02 0.01 -0.07 5 1 -0.01 0.04 -0.07 -0.02 0.10 -0.17 0.06 -0.28 0.48 6 1 -0.02 -0.02 -0.02 -0.07 -0.08 -0.12 0.19 0.22 0.31 7 6 -0.01 -0.05 -0.04 -0.01 -0.05 -0.04 0.00 -0.01 -0.01 8 1 0.17 0.19 0.48 0.16 0.18 0.47 0.02 0.02 0.06 9 1 -0.03 0.42 0.04 -0.02 0.38 0.03 0.00 0.05 0.00 10 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.04 0.04 0.06 0.03 0.03 0.05 0.00 0.00 0.01 12 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.05 -0.04 0.01 -0.05 0.04 0.00 0.01 -0.01 14 1 -0.03 -0.42 0.04 0.02 0.38 -0.03 0.00 -0.05 0.00 15 1 0.04 -0.04 0.06 -0.03 0.03 -0.05 0.00 0.00 0.01 16 1 0.17 -0.19 0.48 -0.16 0.18 -0.47 0.02 -0.02 0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 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 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 415.83522 521.83550 800.09980 X 0.99977 0.00000 0.02153 Y 0.00000 1.00000 0.00000 Z -0.02153 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20829 0.16598 0.10825 Rotational constants (GHZ): 4.34004 3.45845 2.25565 1 imaginary frequencies ignored. Zero-point vibrational energy 369028.9 (Joules/Mol) 88.20003 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.91 289.89 408.38 539.42 582.96 (Kelvin) 706.41 848.94 901.69 1001.32 1125.55 1172.49 1232.47 1311.13 1366.82 1397.52 1415.76 1430.67 1456.37 1463.05 1597.09 1603.41 1807.05 1813.30 1843.08 1908.73 2092.36 2147.84 2178.26 2255.51 2320.66 2326.14 4535.56 4549.25 4550.52 4560.98 4566.75 4571.09 4659.61 4667.98 4671.37 4694.56 Zero-point correction= 0.140556 (Hartree/Particle) Thermal correction to Energy= 0.146978 Thermal correction to Enthalpy= 0.147922 Thermal correction to Gibbs Free Energy= 0.110982 Sum of electronic and zero-point Energies= -234.403330 Sum of electronic and thermal Energies= -234.396908 Sum of electronic and thermal Enthalpies= -234.395964 Sum of electronic and thermal Free Energies= -234.432903 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.230 24.807 77.746 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.452 18.845 11.962 Vibration 1 0.614 1.917 2.857 Vibration 2 0.638 1.838 2.120 Vibration 3 0.682 1.704 1.510 Vibration 4 0.746 1.524 1.060 Vibration 5 0.770 1.459 0.944 Vibration 6 0.847 1.270 0.681 Vibration 7 0.947 1.053 0.467 Q Log10(Q) Ln(Q) Total Bot 0.894834D-51 -51.048258 -117.542957 Total V=0 0.400625D+14 13.602738 31.321461 Vib (Bot) 0.205257D-63 -63.687701 -146.646351 Vib (Bot) 1 0.149487D+01 0.174604 0.402040 Vib (Bot) 2 0.989086D+00 -0.004766 -0.010974 Vib (Bot) 3 0.675992D+00 -0.170059 -0.391574 Vib (Bot) 4 0.483966D+00 -0.315185 -0.725741 Vib (Bot) 5 0.438222D+00 -0.358306 -0.825029 Vib (Bot) 6 0.337416D+00 -0.471834 -1.086438 Vib (Bot) 7 0.255653D+00 -0.592349 -1.363933 Vib (V=0) 0.918955D+01 0.963294 2.218067 Vib (V=0) 1 0.207627D+01 0.317285 0.730575 Vib (V=0) 2 0.160828D+01 0.206363 0.475167 Vib (V=0) 3 0.134081D+01 0.127368 0.293275 Vib (V=0) 4 0.119586D+01 0.077681 0.178867 Vib (V=0) 5 0.116486D+01 0.066274 0.152601 Vib (V=0) 6 0.110320D+01 0.042654 0.098215 Vib (V=0) 7 0.106157D+01 0.025948 0.059747 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149158D+06 5.173646 11.912760 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007662 -0.000001570 0.000002659 2 1 0.000005667 0.000004547 0.000000085 3 1 0.000000324 -0.000003513 0.000000634 4 6 -0.000007108 0.000001672 0.000002569 5 1 -0.000000071 0.000003485 0.000000556 6 1 0.000005340 -0.000004370 0.000000114 7 6 0.000004486 -0.000009494 -0.000003101 8 1 -0.000003945 -0.000002868 -0.000003797 9 1 -0.000008862 -0.000000392 0.000002239 10 6 0.000008807 0.000005216 0.000000009 11 1 0.000000888 0.000000565 0.000001142 12 6 0.000009580 -0.000005020 0.000000206 13 6 0.000004134 0.000009184 -0.000003148 14 1 -0.000008535 0.000000376 0.000002298 15 1 0.000000912 -0.000000570 0.000001170 16 1 -0.000003955 0.000002753 -0.000003634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009580 RMS 0.000004445 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019619 RMS 0.000004823 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03372 0.00166 0.00690 0.01125 0.01502 Eigenvalues --- 0.01731 0.01976 0.02215 0.02530 0.02572 Eigenvalues --- 0.02961 0.02975 0.03369 0.04370 0.04904 Eigenvalues --- 0.04978 0.05161 0.05470 0.05595 0.05756 Eigenvalues --- 0.06091 0.06512 0.07464 0.09212 0.12103 Eigenvalues --- 0.12616 0.14101 0.16767 0.35286 0.35378 Eigenvalues --- 0.35939 0.35968 0.35998 0.36021 0.36191 Eigenvalues --- 0.36643 0.36675 0.36724 0.37554 0.46062 Eigenvalues --- 0.46280 0.50298 Eigenvectors required to have negative eigenvalues: R4 R7 D5 D1 D31 1 0.58159 0.58159 -0.18738 0.18737 -0.17758 D40 D30 D43 A13 A27 1 0.17758 -0.15018 0.15018 -0.11871 -0.11871 Angle between quadratic step and forces= 38.39 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014512 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R2 2.04882 0.00000 0.00000 0.00000 0.00000 2.04881 R3 2.61929 -0.00001 0.00000 -0.00001 -0.00001 2.61928 R4 4.29377 0.00000 0.00000 -0.00009 -0.00009 4.29368 R5 2.04882 0.00000 0.00000 0.00000 0.00000 2.04881 R6 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R7 4.29373 0.00000 0.00000 -0.00005 -0.00005 4.29368 R8 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04844 R9 2.05470 0.00000 0.00000 0.00000 0.00000 2.05469 R10 2.61363 0.00000 0.00000 0.00000 0.00000 2.61363 R11 2.05806 0.00000 0.00000 0.00000 0.00000 2.05805 R12 2.65924 0.00000 0.00000 0.00003 0.00003 2.65926 R13 2.61363 0.00000 0.00000 0.00000 0.00000 2.61363 R14 2.05806 0.00000 0.00000 0.00000 0.00000 2.05805 R15 2.05470 0.00000 0.00000 0.00000 0.00000 2.05469 R16 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04844 A1 2.00996 0.00000 0.00000 0.00000 0.00000 2.00996 A2 2.09384 0.00000 0.00000 0.00009 0.00009 2.09393 A3 1.58459 0.00000 0.00000 -0.00014 -0.00014 1.58446 A4 2.09540 0.00000 0.00000 -0.00006 -0.00006 2.09534 A5 1.59390 0.00000 0.00000 0.00009 0.00009 1.59399 A6 1.90448 0.00000 0.00000 -0.00004 -0.00004 1.90444 A7 2.09539 0.00000 0.00000 -0.00005 -0.00005 2.09534 A8 2.09384 0.00000 0.00000 0.00009 0.00009 2.09393 A9 1.90448 0.00000 0.00000 -0.00004 -0.00004 1.90444 A10 2.00996 0.00000 0.00000 0.00000 0.00000 2.00996 A11 1.59391 0.00000 0.00000 0.00008 0.00008 1.59399 A12 1.58458 0.00000 0.00000 -0.00013 -0.00013 1.58446 A13 1.47755 -0.00001 0.00000 -0.00015 -0.00015 1.47740 A14 1.82362 -0.00001 0.00000 -0.00014 -0.00014 1.82348 A15 1.78452 0.00002 0.00000 0.00019 0.00019 1.78472 A16 1.99837 0.00000 0.00000 -0.00003 -0.00003 1.99834 A17 2.10580 0.00000 0.00000 -0.00004 -0.00004 2.10576 A18 2.09492 0.00000 0.00000 0.00009 0.00009 2.09501 A19 2.07107 0.00000 0.00000 0.00004 0.00004 2.07111 A20 2.12990 -0.00001 0.00000 -0.00009 -0.00009 2.12981 A21 2.05800 0.00000 0.00000 0.00005 0.00005 2.05804 A22 2.12990 -0.00001 0.00000 -0.00009 -0.00009 2.12981 A23 2.05800 0.00000 0.00000 0.00005 0.00005 2.05804 A24 2.07107 0.00000 0.00000 0.00004 0.00004 2.07111 A25 1.78453 0.00002 0.00000 0.00019 0.00019 1.78472 A26 1.82360 -0.00001 0.00000 -0.00013 -0.00013 1.82348 A27 1.47756 -0.00001 0.00000 -0.00016 -0.00016 1.47740 A28 2.09492 0.00000 0.00000 0.00009 0.00009 2.09501 A29 2.10580 0.00000 0.00000 -0.00004 -0.00004 2.10576 A30 1.99837 0.00000 0.00000 -0.00003 -0.00003 1.99834 D1 2.69225 0.00000 0.00000 0.00009 0.00009 2.69233 D2 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D3 -1.78924 0.00001 0.00000 0.00013 0.00013 -1.78911 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -2.69223 0.00000 0.00000 -0.00010 -0.00010 -2.69233 D6 1.80171 0.00000 0.00000 0.00004 0.00004 1.80174 D7 -1.80168 0.00000 0.00000 -0.00006 -0.00006 -1.80174 D8 1.78927 -0.00001 0.00000 -0.00016 -0.00016 1.78911 D9 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D10 0.89847 0.00000 0.00000 0.00013 0.00013 0.89859 D11 -1.09038 0.00000 0.00000 0.00019 0.00019 -1.09019 D12 2.99714 0.00000 0.00000 0.00006 0.00006 2.99719 D13 2.90895 0.00000 0.00000 0.00012 0.00012 2.90907 D14 0.92010 0.00000 0.00000 0.00019 0.00019 0.92029 D15 -1.27557 0.00000 0.00000 0.00005 0.00005 -1.27552 D16 -1.23507 0.00000 0.00000 0.00009 0.00009 -1.23498 D17 3.05926 0.00001 0.00000 0.00016 0.00016 3.05942 D18 0.86359 0.00000 0.00000 0.00002 0.00002 0.86361 D19 -0.86363 0.00000 0.00000 0.00002 0.00002 -0.86361 D20 -3.05929 -0.00001 0.00000 -0.00012 -0.00012 -3.05942 D21 1.23504 0.00000 0.00000 -0.00005 -0.00005 1.23498 D22 1.27554 0.00000 0.00000 -0.00002 -0.00002 1.27552 D23 -0.92013 0.00000 0.00000 -0.00016 -0.00016 -0.92029 D24 -2.90898 0.00000 0.00000 -0.00009 -0.00009 -2.90907 D25 -2.99717 0.00000 0.00000 -0.00002 -0.00002 -2.99719 D26 1.09035 0.00000 0.00000 -0.00016 -0.00016 1.09019 D27 -0.89850 0.00000 0.00000 -0.00009 -0.00009 -0.89859 D28 1.89107 0.00000 0.00000 0.00007 0.00007 1.89114 D29 -1.01083 0.00000 0.00000 0.00005 0.00005 -1.01078 D30 -2.80344 0.00000 0.00000 0.00000 0.00000 -2.80344 D31 0.57785 0.00000 0.00000 -0.00002 -0.00002 0.57783 D32 -0.11439 0.00000 0.00000 0.00006 0.00006 -0.11434 D33 -3.01629 0.00000 0.00000 0.00004 0.00004 -3.01625 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.90361 0.00000 0.00000 0.00002 0.00002 2.90362 D36 -2.90361 0.00000 0.00000 -0.00001 -0.00001 -2.90362 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 1.01085 0.00000 0.00000 -0.00007 -0.00007 1.01078 D39 3.01629 0.00000 0.00000 -0.00004 -0.00004 3.01625 D40 -0.57784 0.00000 0.00000 0.00001 0.00001 -0.57783 D41 -1.89105 0.00000 0.00000 -0.00009 -0.00009 -1.89114 D42 0.11440 0.00000 0.00000 -0.00006 -0.00006 0.11434 D43 2.80344 0.00000 0.00000 0.00000 0.00000 2.80344 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000423 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-1.397966D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0863 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0842 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3861 -DE/DX = 0.0 ! ! R4 R(1,7) 2.2722 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0842 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0863 -DE/DX = 0.0 ! ! R7 R(4,13) 2.2721 -DE/DX = 0.0 ! ! R8 R(7,8) 1.084 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0873 -DE/DX = 0.0 ! ! R10 R(7,10) 1.3831 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0891 -DE/DX = 0.0 ! ! R12 R(10,12) 1.4072 -DE/DX = 0.0 ! ! R13 R(12,13) 1.3831 -DE/DX = 0.0 ! ! R14 R(12,15) 1.0891 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0873 -DE/DX = 0.0 ! ! R16 R(13,16) 1.084 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.162 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9681 -DE/DX = 0.0 ! ! A3 A(2,1,7) 90.7905 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.0574 -DE/DX = 0.0 ! ! A5 A(3,1,7) 91.3237 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.1184 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.0573 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.9683 -DE/DX = 0.0 ! ! A9 A(1,4,13) 109.1186 -DE/DX = 0.0 ! ! A10 A(5,4,6) 115.162 -DE/DX = 0.0 ! ! A11 A(5,4,13) 91.3241 -DE/DX = 0.0 ! ! A12 A(6,4,13) 90.7899 -DE/DX = 0.0 ! ! A13 A(1,7,8) 84.6574 -DE/DX = 0.0 ! ! A14 A(1,7,9) 104.4855 -DE/DX = 0.0 ! ! A15 A(1,7,10) 102.2457 -DE/DX = 0.0 ! ! A16 A(8,7,9) 114.4979 -DE/DX = 0.0 ! ! A17 A(8,7,10) 120.6536 -DE/DX = 0.0 ! ! A18 A(9,7,10) 120.03 -DE/DX = 0.0 ! ! A19 A(7,10,11) 118.6633 -DE/DX = 0.0 ! ! A20 A(7,10,12) 122.0342 -DE/DX = 0.0 ! ! A21 A(11,10,12) 117.9146 -DE/DX = 0.0 ! ! A22 A(10,12,13) 122.034 -DE/DX = 0.0 ! ! A23 A(10,12,15) 117.9146 -DE/DX = 0.0 ! ! A24 A(13,12,15) 118.6634 -DE/DX = 0.0 ! ! A25 A(4,13,12) 102.2458 -DE/DX = 0.0 ! ! A26 A(4,13,14) 104.4848 -DE/DX = 0.0 ! ! A27 A(4,13,16) 84.6582 -DE/DX = 0.0 ! ! A28 A(12,13,14) 120.0301 -DE/DX = 0.0 ! ! A29 A(12,13,16) 120.6534 -DE/DX = 0.0 ! ! A30 A(14,13,16) 114.498 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 154.2543 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0005 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) -102.5161 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0005 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -154.2533 -DE/DX = 0.0 ! ! D6 D(3,1,4,13) 103.2301 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -103.2286 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 102.5176 -DE/DX = 0.0 ! ! D9 D(7,1,4,13) 0.001 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 51.4785 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -62.4743 -DE/DX = 0.0 ! ! D12 D(2,1,7,10) 171.7233 -DE/DX = 0.0 ! ! D13 D(3,1,7,8) 166.6704 -DE/DX = 0.0 ! ! D14 D(3,1,7,9) 52.7176 -DE/DX = 0.0 ! ! D15 D(3,1,7,10) -73.0848 -DE/DX = 0.0 ! ! D16 D(4,1,7,8) -70.7645 -DE/DX = 0.0 ! ! D17 D(4,1,7,9) 175.2827 -DE/DX = 0.0 ! ! D18 D(4,1,7,10) 49.4803 -DE/DX = 0.0 ! ! D19 D(1,4,13,12) -49.4823 -DE/DX = 0.0 ! ! D20 D(1,4,13,14) -175.2846 -DE/DX = 0.0 ! ! D21 D(1,4,13,16) 70.7625 -DE/DX = 0.0 ! ! D22 D(5,4,13,12) 73.0828 -DE/DX = 0.0 ! ! D23 D(5,4,13,14) -52.7194 -DE/DX = 0.0 ! ! D24 D(5,4,13,16) -166.6724 -DE/DX = 0.0 ! ! D25 D(6,4,13,12) -171.7253 -DE/DX = 0.0 ! ! D26 D(6,4,13,14) 62.4725 -DE/DX = 0.0 ! ! D27 D(6,4,13,16) -51.4805 -DE/DX = 0.0 ! ! D28 D(1,7,10,11) 108.3502 -DE/DX = 0.0 ! ! D29 D(1,7,10,12) -57.9162 -DE/DX = 0.0 ! ! D30 D(8,7,10,11) -160.6255 -DE/DX = 0.0 ! ! D31 D(8,7,10,12) 33.1081 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) -6.5543 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) -172.8207 -DE/DX = 0.0 ! ! D34 D(7,10,12,13) -0.0001 -DE/DX = 0.0 ! ! D35 D(7,10,12,15) 166.3644 -DE/DX = 0.0 ! ! D36 D(11,10,12,13) -166.3646 -DE/DX = 0.0 ! ! D37 D(11,10,12,15) -0.0001 -DE/DX = 0.0 ! ! D38 D(10,12,13,4) 57.9172 -DE/DX = 0.0 ! ! D39 D(10,12,13,14) 172.8209 -DE/DX = 0.0 ! ! D40 D(10,12,13,16) -33.1081 -DE/DX = 0.0 ! ! D41 D(15,12,13,4) -108.3492 -DE/DX = 0.0 ! ! D42 D(15,12,13,14) 6.5544 -DE/DX = 0.0 ! ! D43 D(15,12,13,16) 160.6255 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-283|Freq|RB3LYP|6-31G(d)|C6H10|EFR114|03-No v-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||Title Card Required||0,1|C,-2.3003127411,1.3918729207,-0.017 3329821|H,-2.8230316028,1.935533637,0.764467843|H,-2.1675194542,1.9345 963743,-0.9464600475|C,-2.3029416762,0.0058045426,-0.0172452536|H,-2.1 722001517,-0.5375345941,-0.9463035267|H,-2.8277246055,-0.535772848,0.7 646184999|C,-0.2987265256,2.13230999,0.7624945797|H,-0.6499523366,1.76 40204145,1.7195923295|H,-0.3459615604,3.2127708217,0.650285696|C,0.599 3289453,1.3969242894,0.010435098|H,1.172229995,1.9056317971,-0.7635730 08|C,0.5966427686,-0.0102812716,0.0105362979|C,-0.3042126661,-0.742122 3548,0.7627042|H,-0.3555744579,-1.8224114707,0.6506558566|H,1.16759613 64,-0.5212842736,-0.7633988318|H,-0.6540257873,-0.3723518143,1.7197482 491||Version=EM64W-G09RevD.01|State=1-A|HF=-234.5438856|RMSD=1.151e-00 9|RMSF=4.445e-006|ZeroPoint=0.1405557|Thermal=0.1469777|Dipole=-0.1551 462,0.0002874,-0.0022431|DipoleDeriv=-0.1275676,0.0454801,-0.0587944,- 0.0862039,0.0371154,-0.0088096,-0.1118956,-0.0436808,0.0655146,0.03341 86,0.0833346,0.063089,0.0642453,0.0027795,-0.0273814,0.0458242,-0.0284 448,-0.0233178,0.0375453,0.004289,0.0167391,0.0349898,-0.0027605,0.048 238,0.0174904,0.0572664,-0.0502738,-0.1274093,-0.0448676,-0.0587519,0. 0868199,0.0369686,0.0090371,-0.1117293,0.0441125,0.0655087,0.0373946,- 0.0044358,0.0165576,-0.0351396,-0.002626,-0.0483075,0.0172768,-0.05733 88,-0.0502617,0.0328606,-0.0834411,0.063203,-0.064356,0.0033475,0.0271 377,0.045939,0.0282653,-0.0233219,0.0876749,0.0481669,-0.0215695,-0.01 46999,0.0896937,-0.0348483,-0.0059207,0.0409077,0.0239053,0.0481876,-0 .0258905,0.0498019,-0.0256643,-0.0070115,0.0634574,0.0265559,0.0128788 ,-0.0545809,0.0727723,-0.0446628,0.0170951,0.00744,-0.1230578,-0.00094 92,0.0030727,-0.0203059,0.0566194,-0.183548,-0.0874657,-0.1474388,0.09 6557,-0.0029154,-0.0425051,-0.1074457,-0.2162097,0.0045187,0.0315683,- 0.0240664,0.0811704,-0.0489001,0.0061011,0.0518424,0.1320951,0.0836835 ,-0.022383,-0.1835913,0.0881358,-0.147289,-0.0958791,-0.0028496,0.0430 691,-0.1066048,0.2166226,0.0044809,0.0875524,-0.048155,-0.0214274,0.01 47008,0.089823,0.0349189,-0.0060786,-0.0408993,0.0239091,0.0729132,0.0 439148,0.017092,-0.008188,-0.1231932,0.0009107,0.0031522,0.0203199,0.0 566162,0.0318476,0.0239791,0.0809679,0.0488205,0.0058033,-0.0521561,0. 1317669,-0.0841912,-0.0223634,0.048381,0.0256845,0.0495551,0.0254576,- 0.0072181,-0.0636542,0.0265015,-0.0129865,-0.0545704|Polar=76.4690632, 0.00779,80.7455969,-5.9723291,0.0092701,50.135194|PG=C01 [X(C6H10)]|NI mag=1||0.16611985,-0.11776568,0.66808045,-0.18243220,-0.04600161,0.583 89916,-0.09353085,0.08367386,0.11437925,0.10228284,0.07291379,-0.12130 105,-0.09601501,-0.07609922,0.12965655,0.11153488,-0.09488020,-0.20322 775,-0.11453399,0.10963169,0.21189982,-0.03019489,-0.00220851,0.041958 94,-0.00062331,-0.00882645,0.01192867,0.03733482,-0.01083040,-0.123295 32,0.12292452,0.00046045,0.00888246,-0.01410519,0.01784439,0.13175204, 0.04431939,0.12909073,-0.27151425,0.00089695,0.01065619,-0.01472733,-0 .04331204,-0.13405261,0.28078581,-0.07369459,-0.04359266,0.01305370,0. 00551526,0.01473515,0.00082921,0.00564216,-0.00630712,0.00082716,0.167 02314,0.04243337,-0.37963878,0.01642907,-0.00918165,-0.01412037,-0.002 40327,-0.00729564,-0.01398776,-0.00394105,0.11964392,0.66719112,0.0129 8550,-0.01644492,-0.10414457,0.00030337,-0.02551850,0.00364233,0.00065 172,0.02838274,0.00423722,-0.18227546,0.04668408,0.58388457,0.00569321 ,0.00722068,0.00054295,0.00573820,0.00114718,0.00216901,-0.00436882,-0 .00076129,-0.00177910,-0.03014799,0.00186179,0.04149426,0.03720201,0.0 0623279,-0.01404213,-0.02838281,-0.00187478,-0.00518601,-0.00019175,0. 00078431,0.00176591,0.00044298,0.01048367,-0.12337505,-0.12310103,-0.0 1749231,0.13191965,0.00084129,0.00394013,0.00424024,0.00136292,0.00111 979,0.00199249,-0.00178094,-0.00043636,0.00085093,0.04382983,-0.129276 07,-0.27148182,-0.04280274,0.13423414,0.28075153,0.00549411,0.00910773 ,0.00039891,-0.00392464,-0.00093134,-0.00254808,0.00574070,0.00183353, 0.00135833,-0.09412635,-0.08376403,0.11475418,-0.00059155,-0.00042448, 0.00085662,0.10286266,-0.01480953,-0.01409553,0.02551912,0.00095238,0. 00170140,0.00014032,-0.00118841,-0.00518869,-0.00112405,-0.07300405,-0 .12068308,0.09556989,0.00886402,0.00885098,-0.01066236,0.07618743,0.12 905169,0.00084023,0.00240257,0.00363878,-0.00254876,-0.00013083,0.0002 0684,0.00216990,0.00018445,0.00199256,0.11190426,0.09444555,-0.2032495 9,0.01198111,0.01405689,-0.01472767,-0.11495929,-0.10918579,0.21192533 ,0.05658542,0.06900337,0.02063431,-0.01354055,-0.00256866,-0.00762605, -0.01399489,-0.00231685,-0.00312842,0.02889235,-0.06114771,0.01238836, -0.00575871,0.00095946,-0.00110003,-0.00523248,0.00094787,-0.00354267, 0.24656668,0.01202364,-0.00891075,0.00445387,0.00117077,0.00102095,0.0 0115515,0.00135626,0.00090992,0.00006796,-0.00512803,-0.00361323,-0.00 301095,-0.00060093,-0.00064261,0.00042960,0.00033717,-0.00074241,-0.00 037256,-0.12257040,0.66408397,0.00269110,0.00363900,-0.01278024,0.0031 7603,0.00014595,0.00059303,-0.00830214,-0.00240976,-0.00264918,-0.0008 4199,-0.00021198,-0.00259296,0.00028057,-0.00001505,0.00026820,0.00021 679,0.00031308,0.00009429,-0.25761418,-0.02690257,0.53471450,-0.012599 78,-0.00799714,-0.01100473,0.00013588,0.00002977,-0.00072023,-0.000238 52,-0.00021190,-0.00000209,-0.00351936,0.00684828,-0.00228327,0.000770 75,0.00006929,0.00027006,0.00036876,-0.00015706,0.00034237,-0.05178327 ,-0.02754861,0.08838371,0.07316533,-0.00451437,-0.00247164,-0.00312350 ,0.00079061,0.00015512,-0.00004239,-0.00002936,-0.00013309,-0.00022646 ,-0.00144434,0.00170970,-0.00121328,0.00016083,-0.00001696,0.00009383, -0.00002853,-0.00002918,0.00008659,-0.02351987,-0.09237612,0.09072419, 0.03221700,0.09229072,-0.00727182,-0.00568246,-0.00623056,0.00044495,0 .00037369,0.00109339,0.00006582,0.00008857,0.00029946,-0.00277861,0.00 467372,-0.00092625,0.00047540,0.00001601,0.00016092,0.00022027,-0.0000 9590,0.00014839,0.10306311,0.09152543,-0.27482311,-0.10166523,-0.09845 505,0.28534852,0.00088852,-0.00526981,0.00134594,0.00004088,-0.0000188 5,0.00046387,0.00074427,-0.00003138,-0.00014884,-0.00101612,0.00013886 ,-0.00048308,-0.00014744,-0.00016521,0.00000129,0.00002373,-0.00016108 ,-0.00004555,-0.03910835,0.00873995,0.00961397,0.00117398,-0.00950466, 0.00084399,0.03669505,0.00039390,-0.00023097,0.00060714,-0.00036137,-0 .00009583,0.00004357,-0.00007166,0.00000850,-0.00042173,0.00011598,-0. 00024367,-0.00009084,-0.00009830,0.00003364,0.00000299,-0.00004059,0.0 0005401,-0.00005939,0.01682953,-0.33658170,0.03452706,0.00076690,-0.00 719732,-0.00030919,-0.01746806,0.35536591,-0.00067492,-0.00423967,0.00 032828,0.00021935,0.00012334,0.00008235,0.00047619,-0.00001264,-0.0000 3988,-0.00116952,0.00090145,-0.00051389,0.00005565,-0.00015878,0.00009 255,-0.00000665,-0.00014286,-0.00004356,0.01170457,0.03395215,-0.05405 610,-0.00122332,0.02640117,0.00024056,-0.01110706,-0.03575971,0.049643 64,-0.03254453,-0.02504327,-0.00608452,0.00162388,0.00039363,0.0007224 1,0.00281587,0.00089029,0.00157031,-0.01408914,0.01671936,-0.00140867, 0.00199054,-0.00015108,0.00032447,0.00052337,0.00027381,0.00069743,-0. 17525303,0.11894095,0.14247959,-0.01109590,0.00212169,0.00278310,0.003 12937,-0.00231270,-0.00078861,0.40823039,0.03905354,0.04337726,0.01170 421,-0.00390845,-0.00084705,-0.00261399,-0.00578148,-0.00079195,-0.001 65518,0.03127333,-0.04531150,0.01248139,-0.00489207,0.00065426,-0.0017 0042,-0.00483314,0.00086237,-0.00289515,0.05714341,-0.18808504,-0.0759 2668,-0.00099670,0.01435887,0.01139647,0.02445684,-0.01207083,-0.01778 985,-0.02933269,0.66655235,0.01336862,0.01923122,0.00429425,-0.0025887 6,-0.00018008,-0.00105596,-0.00383372,-0.00057952,0.00061341,0.0105149 5,-0.01754937,0.00652867,-0.00123340,0.00020908,-0.00041183,-0.0019033 7,0.00027218,-0.00112852,0.12221908,-0.08780607,-0.18788298,0.02334610 ,-0.01320754,-0.00886007,-0.00363566,0.00384220,0.00375153,-0.28655397 ,-0.02256861,0.45491037,-0.00155320,-0.00198916,-0.00047386,0.00029310 ,0.00006036,0.00017856,0.00010190,0.00003799,-0.00015500,-0.00096688,0 .00236498,-0.00049565,0.00016717,-0.00009361,0.00005314,0.00029175,-0. 00005277,0.00013741,-0.00390878,-0.01061310,0.01641291,0.00202851,0.00 320560,0.00314889,-0.00243386,-0.00057941,-0.00271791,-0.12211791,-0.0 6071798,0.11170622,0.12204185,0.00030676,0.00028737,0.00013513,-0.0001 5504,0.00003509,-0.00003105,-0.00010903,0.00009068,0.00001267,0.000405 24,-0.00026364,0.00006217,-0.00008354,-0.00002254,0.00002510,0.0000478 7,-0.00003242,-0.00004775,0.00907411,0.01006035,-0.01517957,0.00343107 ,-0.00097332,-0.00166301,-0.00080414,0.00097166,-0.00023416,-0.0630554 0,-0.11719204,0.09294042,0.06940515,0.12448907,-0.00118920,-0.00173536 ,-0.00075072,0.00019724,0.00008140,0.00032730,0.00027665,0.00006227,0. 00001305,-0.00078220,0.00149475,-0.00024799,0.00012386,-0.00000365,0.0 0002855,0.00016618,-0.00005402,0.00010334,0.01098346,0.00843728,-0.011 37137,0.00614137,-0.00067387,0.00150615,-0.00335736,-0.00094119,-0.001 20263,0.11403587,0.09667005,-0.18495645,-0.12720208,-0.09917627,0.1926 0349,-0.01427235,-0.01683829,-0.00145386,0.00054065,-0.00027251,0.0007 0844,0.00200981,0.00014599,0.00033089,-0.03259831,0.02533247,-0.006133 02,0.00283440,-0.00090388,0.00157678,0.00163744,-0.00040304,0.00073248 ,0.01779533,0.01790415,-0.00336285,-0.00456849,-0.00164889,-0.00204788 ,0.00016301,0.00299116,0.00449346,-0.07897761,0.01789692,0.03301893,0. 00260295,-0.01883407,0.00014492,0.40845816,-0.03138921,-0.04512740,-0. 01246841,0.00483378,0.00084533,0.00289208,0.00488698,0.00063536,0.0016 9899,-0.03876297,0.04342508,-0.01168667,0.00576691,-0.00081009,0.00164 944,0.00389896,-0.00086004,0.00261128,0.06823589,-0.03515157,-0.018628 16,-0.00763853,-0.00328445,-0.00179402,0.00023355,0.00041716,-0.001964 40,-0.01877928,-0.31128857,0.03377041,-0.00172460,-0.01243011,-0.00436 550,0.03027699,0.66633118,0.01058597,0.01751680,0.00652802,-0.00190494 ,-0.00026520,-0.00112886,-0.00123505,-0.00020455,-0.00041207,0.0133013 6,-0.01928788,0.00429876,-0.00383237,0.00059426,0.00061312,-0.00258880 ,0.00018990,-0.00105645,-0.02054882,-0.01587534,0.01198252,-0.00037590 ,0.00104068,0.00091763,0.00722067,-0.00103484,0.00210084,0.03289259,-0 .03386628,-0.10235011,-0.00069742,0.02430866,0.00154963,-0.28647058,0. 02363186,0.45490475,0.02914337,0.06102601,0.01239126,-0.00523701,-0.00 093118,-0.00354097,-0.00576043,-0.00094027,-0.00110154,0.05627800,-0.0 6925007,0.02062789,-0.01399088,0.00237295,-0.00312911,-0.01353623,0.00 262313,-0.00763126,-0.05293445,0.00608680,0.00517030,0.00653380,0.0025 3251,0.00341923,-0.00059116,-0.00012444,0.00102237,0.01746584,-0.06844 015,-0.02047818,0.00574814,0.00169630,0.00297740,-0.17592488,-0.057171 62,0.12256184,0.24750700,0.00500325,-0.00386509,0.00296421,-0.00032002 ,-0.00073754,0.00038611,0.00062051,-0.00064141,-0.00042531,-0.01227169 ,-0.00860269,-0.00453344,-0.00130070,0.00090641,-0.00005658,-0.0011150 5,0.00101529,-0.00112616,-0.00589907,-0.00390600,0.00511692,0.00086888 ,-0.00066893,0.00077501,-0.00158003,0.00010900,-0.00028660,-0.01810553 ,-0.03481697,0.01596055,0.00074220,-0.00552251,0.00040176,-0.11896651, -0.18738880,0.08733910,0.12412374,0.66315180,-0.00084152,0.00021615,-0 .00259328,0.00021560,-0.00031378,0.00009426,0.00028046,0.00001410,0.00 026824,0.00267983,-0.00365083,-0.01277923,-0.00829324,0.00244094,-0.00 264974,0.00317541,-0.00015802,0.00059316,0.00515111,-0.00513659,-0.003 48326,-0.00032074,-0.00276443,0.00039978,-0.00050801,-0.00037632,-0.00 132957,-0.00328901,0.01864708,0.01197725,0.00250664,-0.00167207,0.0029 1710,0.14278670,0.07538313,-0.18790763,-0.25752775,0.02786685,0.534707 85,-0.00101721,-0.00013621,-0.00048287,0.00002453,0.00016118,-0.000045 31,-0.00014642,0.00016591,0.00000127,0.00090667,0.00526628,0.00134272, 0.00074468,0.00002855,-0.00014721,0.00004240,0.00001841,0.00046374,-0. 00058450,0.00158259,-0.00050680,-0.00045086,-0.00005781,-0.00043186,0. 00065364,0.00010698,0.00000751,0.00015063,-0.00023135,0.00722463,0.000 23000,-0.00148692,0.00022050,0.00304455,-0.02451522,-0.00364668,-0.039 21010,-0.00987460,0.00948343,0.03683336,-0.00011315,-0.00024279,0.0000 9267,0.00004070,0.00005327,0.00005954,0.00009900,0.00003266,-0.0000029 9,-0.00039831,-0.00024916,-0.00061214,0.00006890,0.00000817,0.00042229 ,0.00036088,-0.00009728,-0.00004535,0.00012721,0.00010258,0.00037805,0 .00011185,0.00028136,0.00010141,-0.00010978,-0.00008039,0.00002507,-0. 00298948,0.00042986,0.00100750,0.00003511,-0.00073506,-0.00009575,0.00 225493,-0.01198387,-0.00382599,-0.01796367,-0.33649000,-0.03452152,0.0 1868300,0.35523858,-0.00117297,-0.00089714,-0.00051386,-0.00000611,0.0 0014287,-0.00004358,0.00005625,0.00015858,0.00009254,-0.00065899,0.004 24257,0.00032770,0.00047624,0.00001085,-0.00003994,0.00021889,-0.00012 414,0.00008239,0.00102351,0.00028247,-0.00132968,-0.00045709,0.0001555 6,0.00047455,0.00000743,-0.00002505,0.00031462,0.00450134,0.00194755,0 .00210039,0.00016908,0.00066020,0.00015659,-0.00072117,0.01779495,0.00 374952,0.01157758,-0.03395467,-0.05404608,-0.01097295,0.03575642,0.049 63314,-0.00097744,-0.00236238,-0.00049555,0.00029174,0.00005154,0.0001 3757,0.00016787,0.00009290,0.00005304,-0.00154681,0.00199615,-0.000474 67,0.00010216,-0.00003805,-0.00015506,0.00029350,-0.00006133,0.0001787 1,0.00573868,-0.00078486,0.00251310,-0.00057769,0.00009465,-0.00032832 ,0.00023554,-0.00003880,0.00016656,0.00268121,0.00166686,-0.00079046,- 0.00194732,0.00000012,-0.00224207,-0.12164490,0.06075089,0.11134181,-0 .00390259,0.01066881,0.01646919,-0.00242852,0.00059200,-0.00271707,0.1 2151146,-0.00040261,-0.00025330,-0.00006027,-0.00004907,-0.00003242,0. 00004725,0.00008283,-0.00002321,-0.00002530,-0.00029994,0.00028114,-0. 00013349,0.00010903,0.00009041,-0.00001209,0.00015409,0.00003473,0.000 03042,-0.00173890,-0.00551281,0.00166371,-0.00015889,0.00012658,-0.000 16489,0.00148325,-0.00074067,-0.00066070,0.01877637,-0.01251126,-0.024 30380,0.00001123,0.00111112,0.00031488,0.06308869,-0.11769219,-0.09337 611,-0.00901917,0.01005527,0.01511371,0.00081665,0.00096649,0.00024421 ,-0.06941201,0.12504774,-0.00078785,-0.00149179,-0.00024776,0.00016637 ,0.00005340,0.00010331,0.00012389,0.00000319,0.00002855,-0.00118259,0. 00173977,-0.00075095,0.00027640,-0.00006334,0.00001306,0.00019692,-0.0 0008211,0.00032732,0.00297610,-0.00041191,0.00291689,-0.00049293,0.000 41862,-0.00018218,0.00022066,0.00009503,0.00015667,0.00015887,0.004367 00,0.00155253,-0.00224325,-0.00030655,-0.00049390,0.11365684,-0.097114 61,-0.18492923,0.01095249,-0.00848231,-0.01137236,-0.00335384,0.000953 68,-0.00120277,-0.12681244,0.09967113,0.19257505,-0.00353963,-0.006828 53,-0.00227767,0.00036940,0.00015560,0.00034200,0.00076987,-0.00007224 ,0.00026970,-0.01255203,0.00803363,-0.01099420,-0.00023774,0.00021237, -0.00000130,0.00013284,-0.00002980,-0.00072009,0.00652056,-0.00089634, -0.00031011,0.00065687,-0.00037505,0.00005896,-0.00045105,-0.00010911, -0.00045765,-0.00453299,0.00764312,-0.00038101,-0.00057742,0.00016151, -0.00049454,-0.01109975,0.00109745,0.02339631,-0.05158841,0.02740581,0 .08803190,0.00120716,-0.00079918,-0.00132396,0.00200312,-0.00344155,0. 00614437,0.07291920,0.00146390,0.00172968,0.00122168,0.00002704,-0.000 02988,-0.00008788,-0.00016374,-0.00001609,-0.00009482,0.00455181,-0.00 251809,0.00316500,0.00002981,-0.00013401,0.00022656,-0.00079050,0.0001 5815,0.00004523,-0.00255938,-0.00065553,0.00276582,0.00036580,-0.00177 130,-0.00078579,0.00006054,0.00028151,-0.00015379,0.00165333,-0.003319 76,-0.00103857,-0.00009200,0.00012629,-0.00041678,-0.00202412,0.014362 99,0.01311492,0.02337912,-0.09259782,-0.09108840,0.00947256,-0.0072344 3,-0.02639522,-0.00321649,-0.00094761,0.00065080,-0.03215769,0.0925659 2,-0.00279650,-0.00466347,-0.00092574,0.00022056,0.00009509,0.00014836 ,0.00047541,-0.00001778,0.00016094,-0.00725094,0.00570951,-0.00623199, 0.00006541,-0.00008875,0.00029944,0.00044368,-0.00037525,0.00109340,0. 00341656,-0.00078791,0.00039944,0.00006191,0.00078588,0.00043281,-0.00 043226,-0.00009974,0.00047458,-0.00204120,0.00180241,0.00091751,-0.000 32767,0.00016609,-0.00018214,0.00273991,-0.01141037,-0.00886044,0.1027 0846,-0.09194542,-0.27479648,0.00084372,0.00030709,0.00024448,0.003155 67,0.00165134,0.00150577,-0.10128271,0.09887127,0.28532004||0.00000766 ,0.00000157,-0.00000266,-0.00000567,-0.00000455,-0.00000008,-0.0000003 2,0.00000351,-0.00000063,0.00000711,-0.00000167,-0.00000257,0.00000007 ,-0.00000348,-0.00000056,-0.00000534,0.00000437,-0.00000011,-0.0000044 9,0.00000949,0.00000310,0.00000394,0.00000287,0.00000380,0.00000886,0. 00000039,-0.00000224,-0.00000881,-0.00000522,0.,-0.00000089,-0.0000005 6,-0.00000114,-0.00000958,0.00000502,-0.00000021,-0.00000413,-0.000009 18,0.00000315,0.00000854,-0.00000038,-0.00000230,-0.00000091,0.0000005 7,-0.00000117,0.00000396,-0.00000275,0.00000363|||@ TO SEE A WORLD IN A GRAIN OF SAND AND A HEAVEN IN A WILD FLOWER HOLD INFINITY IN THE PALM OF YOUR HAND AND ETERNITY IN AN HOUR -- WILLIAM BLAKE Job cpu time: 0 days 0 hours 2 minutes 57.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 03 14:24:08 2016.