Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10328. 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 20-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ha3915\TSLAB\exercise\2\r1 b3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine gf print pop=full ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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 -1.59443 0.04644 0. C -1.59437 1.50229 -0.16074 C -2.74462 2.19341 -0.12919 C -4.06771 1.52231 0.10424 C -4.06779 0.02661 -0.26499 C -2.74473 -0.64461 -0.0316 H -0.63009 -0.43393 0.1459 H -0.63 1.98257 -0.30666 H -2.77789 3.27412 -0.2398 H -4.32765 1.64055 1.17902 H -4.86714 -0.49178 0.29929 H -2.77809 -1.7253 0.07906 H -4.86705 2.04078 -0.46 H -4.32775 -0.09162 -1.33976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 estimate D2E/DX2 ! ! R2 R(1,6) 1.3423 estimate D2E/DX2 ! ! R3 R(1,7) 1.0872 estimate D2E/DX2 ! ! R4 R(2,3) 1.3423 estimate D2E/DX2 ! ! R5 R(2,8) 1.0872 estimate D2E/DX2 ! ! R6 R(3,4) 1.5018 estimate D2E/DX2 ! ! R7 R(3,9) 1.0869 estimate D2E/DX2 ! ! R8 R(4,5) 1.5406 estimate D2E/DX2 ! ! R9 R(4,10) 1.1121 estimate D2E/DX2 ! ! R10 R(4,13) 1.1073 estimate D2E/DX2 ! ! R11 R(5,6) 1.5018 estimate D2E/DX2 ! ! R12 R(5,11) 1.1073 estimate D2E/DX2 ! ! R13 R(5,14) 1.1121 estimate D2E/DX2 ! ! R14 R(6,12) 1.0869 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6084 estimate D2E/DX2 ! ! A2 A(2,1,7) 116.9919 estimate D2E/DX2 ! ! A3 A(6,1,7) 122.3995 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.6079 estimate D2E/DX2 ! ! A5 A(1,2,8) 116.9919 estimate D2E/DX2 ! ! A6 A(3,2,8) 122.4 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.9065 estimate D2E/DX2 ! ! A8 A(2,3,9) 122.3984 estimate D2E/DX2 ! ! A9 A(4,3,9) 115.6697 estimate D2E/DX2 ! ! A10 A(3,4,5) 113.3675 estimate D2E/DX2 ! ! A11 A(3,4,10) 107.9768 estimate D2E/DX2 ! ! A12 A(3,4,13) 110.3376 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.5625 estimate D2E/DX2 ! ! A14 A(5,4,13) 109.416 estimate D2E/DX2 ! ! A15 A(10,4,13) 105.8996 estimate D2E/DX2 ! ! A16 A(4,5,6) 113.3672 estimate D2E/DX2 ! ! A17 A(4,5,11) 109.4156 estimate D2E/DX2 ! ! A18 A(4,5,14) 109.5634 estimate D2E/DX2 ! ! A19 A(6,5,11) 110.3369 estimate D2E/DX2 ! ! A20 A(6,5,14) 107.9758 estimate D2E/DX2 ! ! A21 A(11,5,14) 105.9014 estimate D2E/DX2 ! ! A22 A(1,6,5) 121.906 estimate D2E/DX2 ! ! A23 A(1,6,12) 122.3987 estimate D2E/DX2 ! ! A24 A(5,6,12) 115.67 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 10.6516 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -169.2047 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -169.2078 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 10.9358 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 1.5643 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.6582 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -178.584 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -0.4901 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 1.5683 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 179.6551 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -178.5833 estimate D2E/DX2 ! ! D12 D(8,2,3,9) -0.4966 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -23.4161 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 98.1625 estimate D2E/DX2 ! ! D15 D(2,3,4,13) -146.533 estimate D2E/DX2 ! ! D16 D(9,3,4,5) 158.3762 estimate D2E/DX2 ! ! D17 D(9,3,4,10) -80.0452 estimate D2E/DX2 ! ! D18 D(9,3,4,13) 35.2593 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 32.6445 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 156.2659 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -88.0409 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -88.0419 estimate D2E/DX2 ! ! D23 D(10,4,5,11) 35.5795 estimate D2E/DX2 ! ! D24 D(10,4,5,14) 151.2728 estimate D2E/DX2 ! ! D25 D(13,4,5,6) 156.2673 estimate D2E/DX2 ! ! D26 D(13,4,5,11) -80.1113 estimate D2E/DX2 ! ! D27 D(13,4,5,14) 35.5819 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -23.4121 estimate D2E/DX2 ! ! D29 D(4,5,6,12) 158.3735 estimate D2E/DX2 ! ! D30 D(11,5,6,1) -146.5277 estimate D2E/DX2 ! ! D31 D(11,5,6,12) 35.2579 estimate D2E/DX2 ! ! D32 D(14,5,6,1) 98.1666 estimate D2E/DX2 ! ! D33 D(14,5,6,12) -80.0478 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.594427 0.046440 0.000000 2 6 0 -1.594368 1.502286 -0.160742 3 6 0 -2.744622 2.193407 -0.129185 4 6 0 -4.067713 1.522312 0.104235 5 6 0 -4.067786 0.026606 -0.264988 6 6 0 -2.744733 -0.644608 -0.031601 7 1 0 -0.630091 -0.433926 0.145899 8 1 0 -0.629996 1.982572 -0.306655 9 1 0 -2.777887 3.274119 -0.239802 10 1 0 -4.327653 1.640548 1.179016 11 1 0 -4.867140 -0.491783 0.299288 12 1 0 -2.778086 -1.725304 0.079064 13 1 0 -4.867054 2.040777 -0.459997 14 1 0 -4.327747 -0.091620 -1.339755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464693 0.000000 3 C 2.439079 1.342285 0.000000 4 C 2.882049 2.487579 1.501807 0.000000 5 C 2.487593 2.882064 2.542485 1.540604 0.000000 6 C 1.342293 2.439092 2.839692 2.542493 1.501821 7 H 1.087190 2.184668 3.383754 3.955483 3.492659 8 H 2.184667 1.087188 2.132508 3.492645 3.955495 9 H 3.446156 2.132219 1.086868 2.202462 3.494398 10 H 3.376653 3.047116 2.126742 1.112071 2.181166 11 H 3.330151 3.859919 3.449481 2.175709 1.107295 12 H 2.132223 3.446162 3.924383 3.494393 2.202473 13 H 3.859931 3.330165 2.153474 1.107298 2.175717 14 H 3.047137 3.376680 3.032015 2.181170 1.112062 6 7 8 9 10 6 C 0.000000 7 H 2.132511 0.000000 8 H 3.383762 2.458509 0.000000 9 H 3.924394 4.302487 2.507189 0.000000 10 H 3.032024 4.363799 3.999608 2.661461 0.000000 11 H 2.153475 4.240219 4.943985 4.340232 2.368924 12 H 1.086859 2.507191 4.302489 5.009581 3.865231 13 H 3.449502 4.943998 4.240231 2.436029 1.771299 14 H 2.126734 3.999625 4.363821 3.865251 3.056896 11 12 13 14 11 H 0.000000 12 H 2.436025 0.000000 13 H 2.643932 4.340247 0.000000 14 H 1.771309 2.661470 2.368954 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.271200 0.727969 0.080378 2 6 0 -1.271257 -0.727877 -0.080364 3 6 0 -0.121003 -1.418997 -0.048807 4 6 0 1.202088 -0.747901 0.184613 5 6 0 1.202159 0.747805 -0.184610 6 6 0 -0.120894 1.419018 0.048777 7 1 0 -2.235536 1.208334 0.226277 8 1 0 -2.235629 -1.208164 -0.226277 9 1 0 -0.087737 -2.499709 -0.159424 10 1 0 1.462028 -0.866137 1.259394 11 1 0 2.001513 1.266195 0.379666 12 1 0 -0.087543 2.499714 0.159442 13 1 0 2.001429 -1.266365 -0.379619 14 1 0 1.462120 0.866031 -1.259377 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833158 5.0087859 2.6463234 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.402219487104 1.375661627383 0.151892235316 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 -2.402219487104 1.375661627383 0.151892235316 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 -2.402219487104 1.375661627383 0.151892235316 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.402219487104 1.375661627383 0.151892235316 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.402328291292 -1.375488604382 -0.151866122737 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.402328291292 -1.375488604382 -0.151866122737 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.402328291292 -1.375488604382 -0.151866122737 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.402328291292 -1.375488604382 -0.151866122737 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.228661971201 -2.681515893990 -0.092232035161 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -0.228661971201 -2.681515893990 -0.092232035161 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -0.228661971201 -2.681515893990 -0.092232035161 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.228661971201 -2.681515893990 -0.092232035161 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.271616427846 -1.413327690450 0.348867838777 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 2.271616427846 -1.413327690450 0.348867838777 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 2.271616427846 -1.413327690450 0.348867838777 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.271616427846 -1.413327690450 0.348867838777 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.271751614558 1.413147024997 -0.348862513185 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 2.271751614558 1.413147024997 -0.348862513185 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 2.271751614558 1.413147024997 -0.348862513185 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.271751614558 1.413147024997 -0.348862513185 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.228457454791 2.681555217234 0.092174999790 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -0.228457454791 2.681555217234 0.092174999790 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -0.228457454791 2.681555217234 0.092174999790 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.228457454791 2.681555217234 0.092174999790 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -4.224551314655 2.283420029335 0.427601388378 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -4.224551314655 2.283420029335 0.427601388378 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.224726374193 -2.283099391504 -0.427601731964 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -4.224726374193 -2.283099391504 -0.427601731964 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -0.165798234790 -4.723765541056 -0.301267870802 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -0.165798234790 -4.723765541056 -0.301267870802 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.762832057267 -1.636760869263 2.379909581606 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 2.762832057267 -1.636760869263 2.379909581606 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.782310800068 2.392761742092 0.717464590175 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 3.782310800068 2.392761742092 0.717464590175 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.165431415651 4.723774751757 0.301301542286 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -0.165431415651 4.723774751757 0.301301542286 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.782152962489 -2.393083073165 -0.717376116633 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.782152962489 -2.393083073165 -0.717376116633 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.763006491368 1.636562267058 -2.379877799848 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 2.763006491368 1.636562267058 -2.379877799848 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3741827661 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.25D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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=17066918. 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) = -233.417420575 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0102 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18632 -10.18612 -10.18067 -10.18066 -10.17819 Alpha occ. eigenvalues -- -10.17787 -0.83033 -0.73572 -0.73537 -0.61221 Alpha occ. eigenvalues -- -0.58446 -0.50004 -0.47832 -0.44086 -0.41872 Alpha occ. eigenvalues -- -0.40870 -0.38388 -0.36357 -0.32907 -0.31185 Alpha occ. eigenvalues -- -0.30071 -0.20325 Alpha virt. eigenvalues -- -0.01722 0.08838 0.09756 0.13411 0.13700 Alpha virt. eigenvalues -- 0.14996 0.16856 0.17484 0.19443 0.21602 Alpha virt. eigenvalues -- 0.23696 0.26270 0.26642 0.34701 0.42525 Alpha virt. eigenvalues -- 0.48709 0.50164 0.52890 0.54721 0.58424 Alpha virt. eigenvalues -- 0.58821 0.60855 0.61081 0.63700 0.64830 Alpha virt. eigenvalues -- 0.65613 0.66084 0.71688 0.73290 0.76723 Alpha virt. eigenvalues -- 0.83292 0.85245 0.85692 0.86747 0.87675 Alpha virt. eigenvalues -- 0.90708 0.91015 0.93845 0.94477 0.96801 Alpha virt. eigenvalues -- 1.04685 1.06101 1.07636 1.16827 1.23548 Alpha virt. eigenvalues -- 1.34780 1.36549 1.41147 1.49502 1.51541 Alpha virt. eigenvalues -- 1.58318 1.62077 1.72415 1.75276 1.85142 Alpha virt. eigenvalues -- 1.87242 1.87530 1.93258 1.96225 2.00911 Alpha virt. eigenvalues -- 2.04285 2.06400 2.16609 2.19665 2.21809 Alpha virt. eigenvalues -- 2.23964 2.33843 2.36173 2.39488 2.51282 Alpha virt. eigenvalues -- 2.54003 2.56761 2.61866 2.67866 2.69148 Alpha virt. eigenvalues -- 2.74926 2.96034 3.20048 4.09491 4.16571 Alpha virt. eigenvalues -- 4.17129 4.36369 4.39081 4.62034 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18632 -10.18612 -10.18067 -10.18066 -10.17819 1 1 C 1S 0.00049 0.00100 0.12766 -0.09158 0.69277 2 2S -0.00012 0.00018 0.00582 -0.00423 0.03443 3 2PX -0.00011 0.00000 -0.00027 0.00021 0.00010 4 2PY 0.00001 -0.00004 -0.00006 0.00019 0.00007 5 2PZ 0.00000 0.00005 0.00002 0.00000 0.00000 6 3S 0.00038 -0.00280 0.00263 -0.00325 -0.00822 7 3PX 0.00013 -0.00131 0.00182 -0.00220 -0.00130 8 3PY 0.00034 0.00148 0.00026 -0.00016 -0.00069 9 3PZ 0.00001 0.00014 -0.00020 0.00015 0.00010 10 4XX 0.00000 0.00005 -0.00139 0.00102 -0.00651 11 4YY 0.00002 0.00002 -0.00144 0.00102 -0.00681 12 4ZZ -0.00010 0.00005 -0.00139 0.00097 -0.00677 13 4XY 0.00004 0.00001 -0.00007 0.00000 0.00007 14 4XZ -0.00001 -0.00002 0.00000 0.00001 -0.00004 15 4YZ 0.00001 0.00001 -0.00001 0.00001 -0.00002 16 2 C 1S 0.00049 -0.00100 0.10609 0.11590 0.69120 17 2S -0.00012 -0.00018 0.00482 0.00533 0.03435 18 2PX -0.00011 0.00000 -0.00022 -0.00026 0.00010 19 2PY -0.00001 -0.00004 0.00002 0.00020 -0.00007 20 2PZ 0.00000 0.00005 -0.00002 0.00000 0.00000 21 3S 0.00037 0.00280 0.00190 0.00372 -0.00818 22 3PX 0.00013 0.00131 0.00133 0.00252 -0.00129 23 3PY -0.00035 0.00147 -0.00022 -0.00021 0.00070 24 3PZ -0.00001 0.00014 0.00016 0.00018 -0.00010 25 4XX 0.00000 -0.00005 -0.00115 -0.00129 -0.00649 26 4YY 0.00002 -0.00002 -0.00120 -0.00130 -0.00679 27 4ZZ -0.00010 -0.00005 -0.00116 -0.00124 -0.00676 28 4XY -0.00004 0.00001 0.00007 0.00001 -0.00007 29 4XZ 0.00001 -0.00002 0.00000 0.00001 0.00004 30 4YZ 0.00001 -0.00001 0.00000 -0.00001 -0.00002 31 3 C 1S 0.01568 -0.01657 0.61639 0.76181 -0.11776 32 2S 0.00050 -0.00063 0.03064 0.03798 -0.00633 33 2PX -0.00015 0.00007 0.00008 0.00014 0.00021 34 2PY -0.00014 0.00001 0.00008 0.00013 -0.00021 35 2PZ 0.00000 0.00003 0.00001 0.00004 -0.00002 36 3S 0.00314 -0.00515 -0.00898 -0.01237 0.00524 37 3PX 0.00192 -0.00167 -0.00009 -0.00007 -0.00117 38 3PY 0.00124 -0.00216 -0.00137 -0.00220 0.00154 39 3PZ 0.00025 -0.00037 -0.00027 -0.00024 0.00010 40 4XX -0.00044 0.00041 -0.00568 -0.00708 0.00090 41 4YY -0.00023 0.00027 -0.00578 -0.00712 0.00098 42 4ZZ -0.00033 0.00025 -0.00596 -0.00730 0.00100 43 4XY -0.00008 0.00011 -0.00011 -0.00011 0.00002 44 4XZ -0.00002 0.00005 0.00000 0.00003 -0.00001 45 4YZ -0.00004 -0.00004 0.00001 0.00002 0.00000 46 4 C 1S 0.70278 -0.70125 -0.01391 -0.01826 0.00214 47 2S 0.03530 -0.03574 -0.00090 -0.00103 0.00006 48 2PX -0.00006 0.00004 0.00019 0.00014 0.00004 49 2PY -0.00004 -0.00005 -0.00005 0.00011 0.00001 50 2PZ 0.00003 0.00003 -0.00002 0.00012 -0.00002 51 3S -0.01082 0.01909 0.00225 0.00391 -0.00061 52 3PX 0.00093 -0.00150 -0.00135 -0.00171 0.00027 53 3PY 0.00118 0.00224 -0.00007 -0.00017 -0.00001 54 3PZ -0.00016 -0.00088 0.00022 -0.00070 0.00013 55 4XX -0.00643 0.00620 -0.00008 -0.00008 0.00004 56 4YY -0.00664 0.00603 -0.00003 -0.00003 0.00002 57 4ZZ -0.00635 0.00613 0.00005 0.00013 -0.00004 58 4XY -0.00003 -0.00001 -0.00013 -0.00014 0.00004 59 4XZ -0.00002 0.00006 -0.00004 -0.00003 0.00002 60 4YZ 0.00009 0.00002 -0.00005 -0.00003 0.00002 61 5 C 1S 0.70107 0.70296 -0.01737 0.01501 0.00214 62 2S 0.03521 0.03583 -0.00109 0.00082 0.00006 63 2PX -0.00006 -0.00004 0.00021 -0.00010 0.00004 64 2PY 0.00004 -0.00005 0.00002 0.00012 -0.00001 65 2PZ -0.00003 0.00003 -0.00001 0.00012 0.00002 66 3S -0.01077 -0.01912 0.00300 -0.00337 -0.00062 67 3PX 0.00093 0.00150 -0.00168 0.00140 0.00027 68 3PY -0.00118 0.00224 0.00011 -0.00015 0.00001 69 3PZ 0.00016 -0.00088 -0.00007 -0.00073 -0.00013 70 4XX -0.00642 -0.00622 -0.00009 0.00007 0.00004 71 4YY -0.00662 -0.00605 -0.00003 0.00002 0.00002 72 4ZZ -0.00634 -0.00614 0.00007 -0.00011 -0.00004 73 4XY 0.00003 -0.00001 0.00016 -0.00011 -0.00004 74 4XZ 0.00002 0.00006 0.00005 -0.00002 -0.00002 75 4YZ 0.00009 -0.00002 -0.00005 0.00002 0.00002 76 6 C 1S 0.01564 0.01662 0.75992 -0.61872 -0.11798 77 2S 0.00050 0.00063 0.03779 -0.03086 -0.00634 78 2PX -0.00015 -0.00007 0.00011 -0.00012 0.00021 79 2PY 0.00014 0.00001 -0.00010 0.00011 0.00021 80 2PZ 0.00000 0.00003 -0.00002 0.00004 0.00002 81 3S 0.00312 0.00516 -0.01133 0.01026 0.00526 82 3PX 0.00192 0.00167 -0.00011 0.00005 -0.00117 83 3PY -0.00123 -0.00216 0.00179 -0.00188 -0.00155 84 3PZ -0.00025 -0.00037 0.00031 -0.00018 -0.00010 85 4XX -0.00044 -0.00041 -0.00701 0.00576 0.00090 86 4YY -0.00023 -0.00027 -0.00712 0.00578 0.00098 87 4ZZ -0.00033 -0.00025 -0.00733 0.00592 0.00100 88 4XY 0.00008 0.00011 0.00013 -0.00009 -0.00002 89 4XZ 0.00002 0.00005 -0.00001 0.00003 0.00001 90 4YZ -0.00004 0.00004 0.00001 -0.00001 0.00000 91 7 H 1S -0.00003 -0.00007 -0.00006 0.00001 -0.00032 92 2S 0.00011 -0.00040 0.00058 -0.00046 0.00115 93 8 H 1S -0.00003 0.00007 -0.00006 -0.00002 -0.00032 94 2S 0.00011 0.00040 0.00047 0.00057 0.00115 95 9 H 1S -0.00008 0.00004 -0.00026 -0.00032 0.00003 96 2S 0.00035 -0.00029 0.00096 0.00108 0.00009 97 10 H 1S -0.00007 -0.00025 -0.00019 -0.00013 0.00001 98 2S 0.00205 -0.00191 0.00011 0.00053 -0.00008 99 11 H 1S -0.00006 0.00018 -0.00002 0.00010 0.00002 100 2S 0.00177 0.00206 0.00038 0.00015 0.00007 101 12 H 1S -0.00008 -0.00004 -0.00032 0.00026 0.00004 102 2S 0.00035 0.00029 0.00116 -0.00086 0.00009 103 13 H 1S -0.00006 -0.00018 0.00000 -0.00010 0.00002 104 2S 0.00177 -0.00206 0.00040 -0.00007 0.00007 105 14 H 1S -0.00007 0.00025 -0.00021 0.00009 0.00001 106 2S 0.00204 0.00191 0.00021 -0.00050 -0.00008 6 7 8 9 10 O O O O O Eigenvalues -- -10.17787 -0.83033 -0.73572 -0.73537 -0.61221 1 1 C 1S -0.69358 -0.09458 0.10660 -0.07120 0.08167 2 2S -0.03504 0.18048 -0.20828 0.14140 -0.16626 3 2PX -0.00019 0.05320 0.00152 0.06320 -0.01277 4 2PY 0.00030 -0.02130 0.04054 0.08250 -0.10011 5 2PZ 0.00003 -0.00606 0.00473 0.00072 -0.01324 6 3S 0.01775 0.11776 -0.15096 0.09270 -0.12215 7 3PX 0.00407 0.00427 0.01016 -0.01018 0.02883 8 3PY -0.00310 -0.00420 0.00772 0.01913 -0.02990 9 3PZ -0.00057 -0.00032 0.00006 0.00161 -0.00662 10 4XX 0.00621 0.00285 0.00108 0.00650 -0.00382 11 4YY 0.00606 0.00287 -0.00518 -0.00715 0.00766 12 4ZZ 0.00650 -0.01027 0.01054 -0.00640 0.00662 13 4XY -0.00016 0.00053 0.00090 0.00511 0.00013 14 4XZ 0.00000 -0.00116 0.00116 -0.00108 0.00079 15 4YZ -0.00006 0.00143 -0.00213 -0.00023 0.00007 16 2 C 1S 0.69513 -0.09459 0.10671 0.07103 -0.08167 17 2S 0.03512 0.18048 -0.20849 -0.14108 0.16627 18 2PX 0.00019 0.05321 0.00142 -0.06320 0.01276 19 2PY 0.00030 0.02129 -0.04041 0.08257 -0.10011 20 2PZ 0.00003 0.00606 -0.00473 0.00073 -0.01325 21 3S -0.01777 0.11777 -0.15110 -0.09246 0.12215 22 3PX -0.00408 0.00427 0.01018 0.01016 -0.02883 23 3PY -0.00310 0.00420 -0.00769 0.01914 -0.02990 24 3PZ -0.00057 0.00032 -0.00006 0.00161 -0.00662 25 4XX -0.00623 0.00286 0.00107 -0.00650 0.00382 26 4YY -0.00608 0.00287 -0.00517 0.00716 -0.00766 27 4ZZ -0.00651 -0.01027 0.01055 0.00638 -0.00662 28 4XY -0.00016 -0.00053 -0.00090 0.00512 0.00013 29 4XZ 0.00000 0.00116 -0.00116 -0.00107 0.00079 30 4YZ 0.00006 0.00143 -0.00213 0.00023 -0.00007 31 3 C 1S -0.10479 -0.09345 0.01382 0.12702 -0.01629 32 2S -0.00569 0.17797 -0.02686 -0.24750 0.03184 33 2PX 0.00014 -0.00901 0.11131 0.01540 -0.17695 34 2PY -0.00015 0.05393 -0.01229 -0.01928 0.00992 35 2PZ 0.00001 0.00480 0.00836 -0.00447 -0.02483 36 3S 0.00858 0.11453 -0.02404 -0.19629 0.04512 37 3PX -0.00107 0.00190 0.01987 -0.00161 -0.04358 38 3PY 0.00328 0.00372 -0.00462 0.00224 0.00773 39 3PZ 0.00016 0.00039 0.00141 -0.00040 -0.00630 40 4XX 0.00067 0.00322 0.00218 -0.00281 -0.00229 41 4YY 0.00078 0.00207 -0.00012 -0.00072 0.00003 42 4ZZ 0.00089 -0.00996 0.00167 0.01209 -0.00186 43 4XY 0.00005 -0.00092 0.00963 0.00152 -0.00825 44 4XZ -0.00003 0.00143 0.00122 -0.00184 -0.00177 45 4YZ -0.00001 0.00130 0.00062 -0.00177 -0.00138 46 4 C 1S 0.00159 -0.08891 -0.11032 0.06503 0.09968 47 2S 0.00028 0.16585 0.21358 -0.12537 -0.20103 48 2PX 0.00004 -0.03812 0.02308 0.04489 -0.01752 49 2PY 0.00000 0.01953 0.03982 0.06586 0.09943 50 2PZ -0.00002 -0.01078 -0.00824 0.00043 -0.02960 51 3S -0.00343 0.13042 0.18382 -0.10949 -0.19906 52 3PX 0.00111 -0.00740 0.01053 0.00690 -0.01096 53 3PY -0.00059 0.00398 0.00530 0.01485 0.03773 54 3PZ 0.00049 0.00117 -0.00155 -0.00203 -0.01321 55 4XX 0.00009 0.00180 -0.00533 -0.00609 0.00042 56 4YY 0.00005 0.00131 0.00353 0.00675 0.01030 57 4ZZ 0.00004 -0.00319 0.00002 0.00075 -0.00399 58 4XY 0.00001 0.00046 -0.00175 -0.00408 0.00252 59 4XZ -0.00002 0.00094 -0.00126 -0.00099 0.00146 60 4YZ 0.00004 -0.00087 -0.00150 -0.00243 -0.00407 61 5 C 1S -0.00158 -0.08891 -0.11041 -0.06486 -0.09969 62 2S -0.00028 0.16584 0.21377 0.12505 0.20103 63 2PX -0.00004 -0.03812 0.02301 -0.04492 0.01754 64 2PY 0.00000 -0.01953 -0.03972 0.06592 0.09942 65 2PZ -0.00002 0.01077 0.00825 0.00042 -0.02960 66 3S 0.00343 0.13042 0.18398 0.10921 0.19906 67 3PX -0.00111 -0.00740 0.01052 -0.00691 0.01097 68 3PY -0.00059 -0.00398 -0.00528 0.01486 0.03773 69 3PZ 0.00049 -0.00117 0.00155 -0.00203 -0.01321 70 4XX -0.00009 0.00180 -0.00532 0.00610 -0.00042 71 4YY -0.00005 0.00132 0.00352 -0.00675 -0.01030 72 4ZZ -0.00004 -0.00319 0.00002 -0.00075 0.00399 73 4XY 0.00001 -0.00046 0.00175 -0.00409 0.00252 74 4XZ -0.00002 -0.00094 0.00126 -0.00099 0.00146 75 4YZ -0.00004 -0.00087 -0.00149 0.00243 0.00407 76 6 C 1S 0.10453 -0.09344 0.01362 -0.12704 0.01629 77 2S 0.00568 0.17796 -0.02649 0.24754 -0.03184 78 2PX -0.00014 -0.00901 0.11128 -0.01558 0.17695 79 2PY -0.00015 -0.05393 0.01225 -0.01930 0.00991 80 2PZ 0.00001 -0.00479 -0.00837 -0.00446 -0.02483 81 3S -0.00856 0.11452 -0.02374 0.19633 -0.04512 82 3PX 0.00106 0.00190 0.01988 0.00158 0.04358 83 3PY 0.00328 -0.00372 0.00462 0.00224 0.00772 84 3PZ 0.00016 -0.00039 -0.00141 -0.00040 -0.00630 85 4XX -0.00067 0.00322 0.00218 0.00281 0.00229 86 4YY -0.00077 0.00207 -0.00011 0.00072 -0.00003 87 4ZZ -0.00088 -0.00996 0.00165 -0.01210 0.00186 88 4XY 0.00005 0.00092 -0.00963 0.00154 -0.00825 89 4XZ -0.00003 -0.00143 -0.00122 -0.00183 -0.00177 90 4YZ 0.00001 0.00130 0.00062 0.00177 0.00138 91 7 H 1S 0.00031 0.03718 -0.06375 0.03940 -0.07810 92 2S -0.00038 0.00395 -0.01384 0.00179 -0.02240 93 8 H 1S -0.00031 0.03718 -0.06381 -0.03930 0.07810 94 2S 0.00038 0.00395 -0.01384 -0.00177 0.02240 95 9 H 1S 0.00007 0.03730 -0.00387 -0.07613 0.00676 96 2S 0.00029 0.00380 -0.00143 -0.01651 0.00274 97 10 H 1S 0.00010 0.04226 0.06649 -0.03894 -0.09244 98 2S -0.00014 0.00201 0.01521 -0.00592 -0.03349 99 11 H 1S -0.00008 0.03979 0.07058 0.04050 0.09370 100 2S -0.00012 0.00520 0.01519 0.00873 0.03607 101 12 H 1S -0.00007 0.03730 -0.00376 0.07614 -0.00677 102 2S -0.00029 0.00380 -0.00140 0.01651 -0.00274 103 13 H 1S 0.00008 0.03979 0.07052 -0.04061 -0.09369 104 2S 0.00012 0.00520 0.01517 -0.00875 -0.03607 105 14 H 1S -0.00010 0.04226 0.06655 0.03884 0.09245 106 2S 0.00014 0.00201 0.01522 0.00590 0.03349 11 12 13 14 15 O O O O O Eigenvalues -- -0.58446 -0.50004 -0.47832 -0.44086 -0.41872 1 1 C 1S 0.05625 -0.00478 0.06180 -0.02902 0.00819 2 2S -0.11642 0.01024 -0.12993 0.05752 -0.01418 3 2PX 0.13641 -0.20003 0.08286 -0.10274 -0.15390 4 2PY 0.13946 0.10372 -0.06512 0.02290 -0.22441 5 2PZ 0.00524 0.02177 0.00184 0.06827 -0.02151 6 3S -0.09320 0.01650 -0.11754 0.09074 -0.02047 7 3PX 0.05174 -0.06984 0.05227 -0.01961 -0.05795 8 3PY 0.03491 0.03245 -0.02400 0.00312 -0.08183 9 3PZ -0.00016 0.00618 0.00156 0.03027 -0.00838 10 4XX 0.00311 0.00260 -0.00506 0.00385 -0.00088 11 4YY -0.00407 0.00195 0.00928 -0.00362 0.00341 12 4ZZ 0.00442 0.00021 0.00407 -0.00302 0.00085 13 4XY 0.00665 0.00155 0.00956 -0.00952 -0.00234 14 4XZ 0.00087 -0.00043 0.00381 0.00150 -0.00069 15 4YZ -0.00218 0.00088 -0.00014 -0.00047 0.00056 16 2 C 1S 0.05624 -0.00479 -0.06180 0.02902 0.00818 17 2S -0.11642 0.01025 0.12993 -0.05752 -0.01417 18 2PX 0.13640 -0.20005 -0.08284 0.10275 -0.15386 19 2PY -0.13948 -0.10371 -0.06511 0.02287 0.22443 20 2PZ -0.00524 -0.02177 0.00184 0.06827 0.02153 21 3S -0.09320 0.01652 0.11754 -0.09074 -0.02046 22 3PX 0.05174 -0.06984 -0.05227 0.01961 -0.05794 23 3PY -0.03491 -0.03245 -0.02400 0.00311 0.08184 24 3PZ 0.00016 -0.00618 0.00156 0.03027 0.00839 25 4XX 0.00311 0.00260 0.00506 -0.00385 -0.00088 26 4YY -0.00407 0.00195 -0.00928 0.00363 0.00341 27 4ZZ 0.00442 0.00021 -0.00407 0.00302 0.00085 28 4XY -0.00665 -0.00155 0.00956 -0.00952 0.00234 29 4XZ -0.00087 0.00043 0.00381 0.00150 0.00069 30 4YZ -0.00218 0.00088 0.00014 0.00047 0.00056 31 3 C 1S -0.10292 -0.00687 0.05631 -0.03375 -0.00098 32 2S 0.21024 0.01444 -0.11778 0.06938 0.00219 33 2PX 0.00104 0.00916 -0.07469 -0.02570 0.27578 34 2PY -0.07194 -0.21194 0.11416 -0.02897 -0.02924 35 2PZ -0.00557 -0.01758 0.04628 0.07939 0.04495 36 3S 0.17035 0.03055 -0.11274 0.10027 0.02272 37 3PX 0.01069 -0.00296 -0.03219 -0.00655 0.08241 38 3PY -0.04305 -0.07097 0.05184 -0.00771 0.00394 39 3PZ -0.00322 -0.00528 0.02094 0.03989 0.01918 40 4XX -0.00756 0.00271 0.01118 -0.00916 -0.00184 41 4YY 0.00439 0.00176 -0.01041 0.00484 0.00390 42 4ZZ -0.00847 0.00017 0.00537 -0.00095 0.00010 43 4XY -0.00032 0.00083 -0.00115 -0.00101 0.00536 44 4XZ 0.00038 0.00032 0.00337 0.00302 0.00175 45 4YZ 0.00153 0.00080 0.00041 0.00484 0.00176 46 4 C 1S 0.04043 -0.00303 -0.04344 0.02257 -0.00069 47 2S -0.08261 0.00619 0.08762 -0.04652 0.00315 48 2PX -0.10328 0.12510 0.07742 -0.09891 -0.19086 49 2PY -0.08685 -0.08660 0.00639 0.07722 -0.14982 50 2PZ -0.00358 0.00630 0.16411 0.23610 0.02643 51 3S -0.07791 0.01170 0.11526 -0.06512 0.01009 52 3PX -0.04004 0.05301 0.03578 -0.03745 -0.07958 53 3PY -0.02383 -0.04007 0.00485 0.04026 -0.07388 54 3PZ -0.00004 -0.00429 0.06907 0.10592 0.00647 55 4XX 0.00747 -0.00258 -0.00410 -0.00347 0.00128 56 4YY -0.00147 0.00202 -0.00766 0.00315 -0.00131 57 4ZZ -0.00304 0.00466 0.00845 0.00310 -0.00161 58 4XY 0.00580 0.00249 -0.00753 0.01000 0.00378 59 4XZ 0.00290 -0.00366 0.00087 0.00737 0.00350 60 4YZ 0.00229 0.00311 0.00147 -0.00161 0.00113 61 5 C 1S 0.04043 -0.00302 0.04344 -0.02257 -0.00069 62 2S -0.08261 0.00618 -0.08762 0.04652 0.00314 63 2PX -0.10327 0.12510 -0.07743 0.09893 -0.19082 64 2PY 0.08686 0.08658 0.00638 0.07720 0.14984 65 2PZ 0.00358 -0.00629 0.16411 0.23611 -0.02642 66 3S -0.07791 0.01169 -0.11526 0.06512 0.01008 67 3PX -0.04004 0.05301 -0.03578 0.03746 -0.07957 68 3PY 0.02383 0.04006 0.00485 0.04025 0.07389 69 3PZ 0.00004 0.00429 0.06907 0.10592 -0.00647 70 4XX 0.00747 -0.00258 0.00410 0.00347 0.00128 71 4YY -0.00147 0.00202 0.00766 -0.00315 -0.00131 72 4ZZ -0.00304 0.00466 -0.00845 -0.00310 -0.00161 73 4XY -0.00580 -0.00249 -0.00753 0.01000 -0.00378 74 4XZ -0.00290 0.00366 0.00087 0.00737 -0.00349 75 4YZ 0.00229 0.00311 -0.00147 0.00161 0.00114 76 6 C 1S -0.10292 -0.00688 -0.05631 0.03375 -0.00098 77 2S 0.21024 0.01445 0.11778 -0.06938 0.00219 78 2PX 0.00105 0.00918 0.07469 0.02567 0.27578 79 2PY 0.07194 0.21194 0.11414 -0.02897 0.02926 80 2PZ 0.00557 0.01758 0.04628 0.07939 -0.04493 81 3S 0.17036 0.03056 0.11274 -0.10028 0.02270 82 3PX 0.01070 -0.00296 0.03219 0.00655 0.08242 83 3PY 0.04305 0.07097 0.05184 -0.00770 -0.00393 84 3PZ 0.00322 0.00528 0.02094 0.03989 -0.01917 85 4XX -0.00756 0.00271 -0.01118 0.00916 -0.00184 86 4YY 0.00439 0.00176 0.01041 -0.00484 0.00390 87 4ZZ -0.00847 0.00017 -0.00537 0.00095 0.00010 88 4XY 0.00032 -0.00083 -0.00115 -0.00101 -0.00536 89 4XZ -0.00038 -0.00032 0.00338 0.00302 -0.00175 90 4YZ 0.00153 0.00080 -0.00041 -0.00484 0.00176 91 7 H 1S -0.07335 0.12193 -0.11817 0.09696 0.01398 92 2S -0.03078 0.08151 -0.06837 0.07614 0.01346 93 8 H 1S -0.07335 0.12195 0.11816 -0.09696 0.01397 94 2S -0.03078 0.08152 0.06836 -0.07614 0.01344 95 9 H 1S 0.11706 0.11690 -0.12368 0.04840 0.02362 96 2S 0.04750 0.07724 -0.07641 0.03151 0.02468 97 10 H 1S -0.03992 0.02709 0.13590 0.09470 -0.00228 98 2S -0.01877 0.02249 0.08615 0.07738 -0.00279 99 11 H 1S -0.04621 0.07038 -0.02231 0.15802 -0.05049 100 2S -0.01848 0.04360 -0.00620 0.11779 -0.04541 101 12 H 1S 0.11706 0.11691 0.12367 -0.04840 0.02364 102 2S 0.04751 0.07724 0.07641 -0.03151 0.02470 103 13 H 1S -0.04621 0.07038 0.02231 -0.15801 -0.05051 104 2S -0.01848 0.04360 0.00620 -0.11779 -0.04543 105 14 H 1S -0.03992 0.02708 -0.13590 -0.09470 -0.00228 106 2S -0.01877 0.02249 -0.08615 -0.07738 -0.00279 16 17 18 19 20 O O O O O Eigenvalues -- -0.40870 -0.38388 -0.36357 -0.32907 -0.31185 1 1 C 1S 0.01347 0.02162 -0.00203 -0.00035 0.00431 2 2S -0.03110 -0.04992 0.00330 -0.00909 -0.01375 3 2PX -0.20791 -0.14588 0.02245 -0.19543 -0.00540 4 2PY 0.00827 0.20584 0.07271 -0.03027 0.22074 5 2PZ 0.02939 0.03372 -0.03744 0.01510 0.03186 6 3S -0.03096 -0.08650 -0.00120 0.08752 -0.01205 7 3PX -0.02973 -0.05257 0.00481 -0.01324 0.01192 8 3PY 0.03605 0.05491 0.02596 -0.04436 0.08372 9 3PZ 0.01269 0.01045 -0.01594 -0.00059 0.00930 10 4XX -0.00230 0.01320 0.00080 0.01044 0.01367 11 4YY 0.00920 -0.00752 -0.00135 -0.00336 -0.01155 12 4ZZ 0.00028 0.00080 0.00026 -0.00131 -0.00030 13 4XY -0.01084 -0.00269 0.00002 -0.01544 -0.00449 14 4XZ -0.00126 -0.00123 -0.00354 -0.00400 -0.00138 15 4YZ 0.00048 -0.00022 -0.00362 0.00007 -0.00043 16 2 C 1S -0.01347 0.02162 -0.00203 0.00035 0.00431 17 2S 0.03111 -0.04992 0.00330 0.00908 -0.01375 18 2PX 0.20792 -0.14590 0.02246 0.19542 -0.00539 19 2PY 0.00822 -0.20583 -0.07272 -0.03027 -0.22073 20 2PZ 0.02938 -0.03372 0.03746 0.01510 -0.03193 21 3S 0.03096 -0.08651 -0.00121 -0.08753 -0.01205 22 3PX 0.02974 -0.05258 0.00480 0.01323 0.01192 23 3PY 0.03604 -0.05491 -0.02596 -0.04435 -0.08372 24 3PZ 0.01269 -0.01045 0.01595 -0.00059 -0.00934 25 4XX 0.00230 0.01320 0.00080 -0.01044 0.01367 26 4YY -0.00920 -0.00752 -0.00135 0.00336 -0.01155 27 4ZZ -0.00028 0.00080 0.00026 0.00131 -0.00030 28 4XY -0.01084 0.00269 -0.00003 -0.01544 0.00449 29 4XZ -0.00126 0.00123 0.00354 -0.00400 0.00138 30 4YZ -0.00048 -0.00022 -0.00362 -0.00007 -0.00043 31 3 C 1S -0.02114 -0.00125 0.00390 0.00531 -0.00931 32 2S 0.04781 0.00472 -0.00931 -0.01810 0.02733 33 2PX -0.03432 0.03277 -0.06459 -0.26655 0.03800 34 2PY 0.30036 0.02746 0.02067 -0.06324 0.20577 35 2PZ 0.01757 0.00171 0.11767 -0.04797 0.01073 36 3S 0.07870 0.00427 -0.01242 0.03014 -0.00056 37 3PX -0.02016 -0.02845 -0.03445 -0.10858 0.01868 38 3PY 0.09501 0.00044 0.00201 0.01596 0.05626 39 3PZ 0.00364 -0.00377 0.06756 -0.02101 -0.00591 40 4XX 0.00430 0.00115 0.00125 -0.00317 0.01549 41 4YY -0.01203 -0.00233 -0.00607 0.00390 -0.02168 42 4ZZ -0.00108 0.00008 0.00364 -0.00056 0.00006 43 4XY -0.00183 0.01247 -0.00204 -0.01039 0.00136 44 4XZ -0.00102 0.00143 0.00581 -0.00237 0.00102 45 4YZ -0.00172 0.00007 0.00225 -0.00095 -0.00246 46 4 C 1S -0.01281 -0.02252 0.00438 0.00729 0.00134 47 2S 0.02543 0.04934 -0.01295 -0.01825 -0.00654 48 2PX -0.09398 -0.18628 -0.00227 0.26256 -0.04400 49 2PY -0.00656 0.22335 -0.08088 0.02282 -0.27372 50 2PZ -0.07416 -0.00718 0.30046 0.01800 -0.06249 51 3S 0.06164 0.09346 -0.00368 -0.05502 0.01395 52 3PX -0.03816 -0.09487 -0.00391 0.14073 -0.03348 53 3PY 0.02080 0.08615 -0.04047 0.00263 -0.13397 54 3PZ -0.04152 -0.01241 0.14059 0.01690 -0.02383 55 4XX 0.00849 -0.00670 -0.00372 -0.00113 0.01256 56 4YY -0.00666 0.00520 -0.01136 -0.00032 -0.00756 57 4ZZ -0.00377 -0.00490 0.01868 0.00636 -0.00319 58 4XY 0.00232 0.00232 0.00223 -0.01778 -0.00409 59 4XZ -0.00003 0.00592 0.00523 -0.00393 -0.00285 60 4YZ -0.00159 -0.00688 -0.01215 0.00216 0.00877 61 5 C 1S 0.01281 -0.02252 0.00438 -0.00729 0.00134 62 2S -0.02542 0.04934 -0.01295 0.01825 -0.00654 63 2PX 0.09401 -0.18629 -0.00228 -0.26257 -0.04399 64 2PY -0.00660 -0.22333 0.08089 0.02281 0.27373 65 2PZ -0.07415 0.00718 -0.30045 0.01801 0.06251 66 3S -0.06164 0.09346 -0.00368 0.05502 0.01395 67 3PX 0.03818 -0.09487 -0.00391 -0.14074 -0.03349 68 3PY 0.02079 -0.08614 0.04047 0.00263 0.13397 69 3PZ -0.04151 0.01241 -0.14058 0.01691 0.02384 70 4XX -0.00849 -0.00670 -0.00372 0.00113 0.01256 71 4YY 0.00666 0.00520 -0.01136 0.00032 -0.00756 72 4ZZ 0.00377 -0.00490 0.01868 -0.00636 -0.00319 73 4XY 0.00232 -0.00232 -0.00223 -0.01779 0.00409 74 4XZ -0.00003 -0.00592 -0.00523 -0.00393 0.00286 75 4YZ 0.00159 -0.00688 -0.01215 -0.00216 0.00877 76 6 C 1S 0.02114 -0.00125 0.00390 -0.00531 -0.00931 77 2S -0.04781 0.00472 -0.00931 0.01810 0.02733 78 2PX 0.03430 0.03276 -0.06457 0.26655 0.03800 79 2PY 0.30036 -0.02746 -0.02067 -0.06324 -0.20576 80 2PZ 0.01758 -0.00171 -0.11767 -0.04796 -0.01077 81 3S -0.07870 0.00427 -0.01243 -0.03014 -0.00058 82 3PX 0.02015 -0.02845 -0.03444 0.10859 0.01868 83 3PY 0.09501 -0.00044 -0.00200 0.01596 -0.05625 84 3PZ 0.00364 0.00377 -0.06755 -0.02100 0.00588 85 4XX -0.00430 0.00115 0.00125 0.00317 0.01549 86 4YY 0.01203 -0.00233 -0.00607 -0.00389 -0.02168 87 4ZZ 0.00108 0.00008 0.00364 0.00056 0.00006 88 4XY -0.00182 -0.01247 0.00204 -0.01039 -0.00136 89 4XZ -0.00102 -0.00143 -0.00581 -0.00237 -0.00102 90 4YZ 0.00172 0.00007 0.00225 0.00095 -0.00246 91 7 H 1S 0.10521 0.12729 0.00766 0.13072 0.08463 92 2S 0.10402 0.13139 0.00484 0.15867 0.10176 93 8 H 1S -0.10521 0.12729 0.00765 -0.13072 0.08462 94 2S -0.10403 0.13139 0.00482 -0.15867 0.10174 95 9 H 1S -0.16726 -0.01979 -0.03224 0.03994 -0.15682 96 2S -0.15894 -0.02602 -0.03351 0.05853 -0.18248 97 10 H 1S -0.04547 -0.02505 0.20187 0.04788 -0.03583 98 2S -0.03893 -0.02597 0.18872 0.04519 -0.04276 99 11 H 1S 0.00406 -0.13318 -0.08659 -0.12131 0.09863 100 2S 0.00746 -0.12940 -0.08141 -0.12547 0.10698 101 12 H 1S 0.16727 -0.01979 -0.03224 -0.03993 -0.15681 102 2S 0.15894 -0.02602 -0.03351 -0.05852 -0.18248 103 13 H 1S -0.00405 -0.13319 -0.08658 0.12131 0.09863 104 2S -0.00746 -0.12941 -0.08140 0.12546 0.10697 105 14 H 1S 0.04547 -0.02505 0.20186 -0.04789 -0.03585 106 2S 0.03893 -0.02597 0.18871 -0.04521 -0.04278 21 22 23 24 25 O O V V V Eigenvalues -- -0.30071 -0.20325 -0.01722 0.08838 0.09756 1 1 C 1S 0.00229 -0.00044 0.00166 -0.01729 0.03307 2 2S -0.00324 0.00071 -0.00631 0.04274 -0.06117 3 2PX 0.04359 0.01859 -0.03083 0.00186 0.12145 4 2PY -0.03884 -0.02864 0.02201 -0.01284 -0.07172 5 2PZ 0.31577 0.24246 -0.23615 0.25684 0.21034 6 3S -0.02777 0.00524 -0.00083 0.16325 -0.45139 7 3PX 0.00776 0.01770 -0.01642 -0.02482 0.26018 8 3PY -0.02121 -0.02115 0.06387 -0.00969 -0.13495 9 3PZ 0.20480 0.18959 -0.29514 0.41688 0.31271 10 4XX 0.00094 0.00184 0.00266 -0.00571 0.00635 11 4YY 0.00103 -0.00284 -0.00429 0.00248 -0.00583 12 4ZZ -0.00187 0.00129 0.00130 0.00302 0.00364 13 4XY 0.00216 -0.00160 -0.00308 0.00280 -0.01441 14 4XZ 0.00766 0.01022 0.01773 -0.00690 -0.00990 15 4YZ -0.00618 0.01579 0.01937 0.00979 0.00681 16 2 C 1S -0.00229 -0.00044 -0.00166 -0.01729 0.03307 17 2S 0.00324 0.00070 0.00632 0.04274 -0.06117 18 2PX -0.04359 0.01858 0.03083 0.00187 0.12146 19 2PY -0.03889 0.02864 0.02201 0.01285 0.07172 20 2PZ 0.31576 -0.24246 -0.23615 -0.25683 -0.21034 21 3S 0.02778 0.00526 0.00081 0.16322 -0.45143 22 3PX -0.00776 0.01773 0.01642 -0.02481 0.26021 23 3PY -0.02123 0.02116 0.06387 0.00971 0.13494 24 3PZ 0.20480 -0.18959 -0.29514 -0.41688 -0.31270 25 4XX -0.00093 0.00184 -0.00266 -0.00571 0.00636 26 4YY -0.00103 -0.00284 0.00429 0.00248 -0.00583 27 4ZZ 0.00187 0.00129 -0.00130 0.00302 0.00364 28 4XY 0.00216 0.00160 -0.00308 -0.00280 0.01441 29 4XZ 0.00767 -0.01021 0.01772 0.00690 0.00991 30 4YZ 0.00618 0.01579 -0.01937 0.00979 0.00680 31 3 C 1S 0.00682 0.00349 -0.00048 -0.01025 0.03231 32 2S -0.01145 -0.00879 0.00563 0.04102 -0.06542 33 2PX -0.01680 0.02920 -0.04608 -0.00138 -0.00444 34 2PY -0.03465 0.02602 -0.03156 -0.06976 0.08211 35 2PZ 0.20091 -0.31546 0.33911 0.13739 0.17184 36 3S -0.06383 -0.01926 -0.02123 0.06370 -0.38248 37 3PX -0.01765 0.02001 -0.08988 -0.07180 -0.01699 38 3PY -0.03805 0.01527 -0.04576 -0.13553 0.25373 39 3PZ 0.12617 -0.24914 0.41711 0.22064 0.26191 40 4XX 0.00272 -0.00234 -0.00068 0.00715 -0.01167 41 4YY -0.00124 0.00007 0.00045 -0.00123 0.01542 42 4ZZ -0.00027 0.00261 -0.00001 -0.00190 0.00134 43 4XY -0.00035 -0.00173 -0.00239 -0.00229 -0.00179 44 4XZ -0.01256 0.01214 0.00957 0.01734 0.01131 45 4YZ 0.00651 -0.00319 -0.00769 -0.00731 -0.00480 46 4 C 1S 0.00396 0.00742 0.00940 -0.06265 0.02934 47 2S -0.01401 -0.01956 -0.01567 0.08342 -0.04094 48 2PX 0.02292 -0.00351 -0.00398 0.09288 -0.05347 49 2PY -0.02531 -0.04036 -0.03623 -0.04275 0.05724 50 2PZ -0.08200 0.09367 -0.00196 0.04138 0.02546 51 3S 0.01238 -0.03419 -0.08639 0.94504 -0.38561 52 3PX -0.03159 -0.02037 -0.06768 0.23621 -0.10153 53 3PY -0.00198 -0.01881 -0.08739 -0.20464 0.10082 54 3PZ -0.03967 0.04929 0.02728 0.21978 0.12798 55 4XX 0.00323 -0.00522 0.00557 -0.00275 0.01111 56 4YY 0.00164 -0.00609 0.00492 0.00337 0.00113 57 4ZZ -0.00557 0.01236 -0.00881 -0.01532 -0.00454 58 4XY -0.00259 -0.00141 -0.00050 0.00785 -0.00816 59 4XZ -0.01076 0.01317 -0.01896 -0.00801 -0.00895 60 4YZ -0.00187 0.00099 -0.00660 -0.00847 -0.00466 61 5 C 1S -0.00396 0.00742 -0.00941 -0.06265 0.02934 62 2S 0.01401 -0.01955 0.01568 0.08341 -0.04094 63 2PX -0.02293 -0.00351 0.00397 0.09289 -0.05347 64 2PY -0.02526 0.04037 -0.03623 0.04274 -0.05723 65 2PZ -0.08197 -0.09367 -0.00196 -0.04136 -0.02545 66 3S -0.01238 -0.03421 0.08642 0.94499 -0.38561 67 3PX 0.03158 -0.02036 0.06767 0.23623 -0.10151 68 3PY -0.00196 0.01882 -0.08739 0.20464 -0.10081 69 3PZ -0.03966 -0.04929 0.02728 -0.21973 -0.12796 70 4XX -0.00323 -0.00522 -0.00557 -0.00275 0.01111 71 4YY -0.00164 -0.00609 -0.00492 0.00338 0.00113 72 4ZZ 0.00557 0.01236 0.00881 -0.01531 -0.00453 73 4XY -0.00259 0.00141 -0.00050 -0.00785 0.00816 74 4XZ -0.01076 -0.01317 -0.01896 0.00801 0.00895 75 4YZ 0.00187 0.00099 0.00660 -0.00847 -0.00466 76 6 C 1S -0.00682 0.00350 0.00049 -0.01025 0.03231 77 2S 0.01145 -0.00881 -0.00564 0.04102 -0.06542 78 2PX 0.01680 0.02920 0.04607 -0.00137 -0.00444 79 2PY -0.03469 -0.02602 -0.03157 0.06977 -0.08208 80 2PZ 0.20091 0.31546 0.33911 -0.13740 -0.17185 81 3S 0.06382 -0.01925 0.02119 0.06373 -0.38241 82 3PX 0.01765 0.02001 0.08987 -0.07178 -0.01701 83 3PY -0.03806 -0.01529 -0.04578 0.13555 -0.25369 84 3PZ 0.12617 0.24914 0.41711 -0.22066 -0.26193 85 4XX -0.00272 -0.00234 0.00068 0.00715 -0.01167 86 4YY 0.00123 0.00007 -0.00045 -0.00123 0.01542 87 4ZZ 0.00027 0.00261 0.00001 -0.00190 0.00134 88 4XY -0.00035 0.00173 -0.00239 0.00229 0.00179 89 4XZ -0.01256 -0.01214 0.00957 -0.01734 -0.01131 90 4YZ -0.00650 -0.00319 0.00769 -0.00731 -0.00480 91 7 H 1S -0.01565 0.00609 0.00996 -0.01344 0.05845 92 2S -0.02074 0.00746 0.01885 -0.21593 0.65879 93 8 H 1S 0.01567 0.00609 -0.00995 -0.01344 0.05846 94 2S 0.02076 0.00747 -0.01884 -0.21590 0.65883 95 9 H 1S 0.00210 0.00042 -0.00485 -0.00948 0.04629 96 2S 0.00157 -0.00102 -0.00746 -0.24797 0.62356 97 10 H 1S -0.06401 0.09668 -0.06868 -0.05878 -0.04044 98 2S -0.05800 0.15061 -0.14985 -0.74487 -0.00591 99 11 H 1S -0.05482 -0.04796 -0.05144 -0.00924 0.05133 100 2S -0.08079 -0.04688 -0.15305 -0.56563 0.50829 101 12 H 1S -0.00213 0.00042 0.00486 -0.00948 0.04628 102 2S -0.00161 -0.00101 0.00749 -0.24799 0.62348 103 13 H 1S 0.05484 -0.04796 0.05144 -0.00923 0.05134 104 2S 0.08081 -0.04688 0.15304 -0.56560 0.50833 105 14 H 1S 0.06399 0.09667 0.06867 -0.05878 -0.04044 106 2S 0.05798 0.15061 0.14982 -0.74480 -0.00588 26 27 28 29 30 V V V V V Eigenvalues -- 0.13411 0.13700 0.14996 0.16856 0.17484 1 1 C 1S -0.00591 0.03537 0.00345 0.04131 0.06283 2 2S 0.00072 -0.02822 -0.01683 -0.06601 -0.08808 3 2PX -0.04771 0.15794 -0.06256 0.05928 0.11507 4 2PY 0.05641 -0.05898 0.07348 -0.08466 -0.01597 5 2PZ 0.01699 -0.17561 -0.00595 0.04504 -0.00946 6 3S 0.14259 -0.78758 0.21282 -0.71074 -1.11576 7 3PX -0.18014 0.31250 -0.10123 0.15393 0.50589 8 3PY -0.00115 -0.24863 -0.03980 -0.39143 0.00756 9 3PZ 0.05722 -0.34731 -0.02803 0.04933 0.01392 10 4XX -0.00838 0.00801 -0.00604 0.00466 0.00073 11 4YY 0.00776 0.00089 0.01175 -0.00672 0.00771 12 4ZZ -0.00159 0.00010 -0.00161 0.00408 0.00178 13 4XY -0.00008 -0.01032 -0.00012 0.00542 0.00309 14 4XZ 0.00270 0.00589 0.00025 -0.00140 -0.00251 15 4YZ -0.00475 -0.00483 0.00370 -0.00012 -0.00185 16 2 C 1S 0.00591 0.03537 -0.00346 0.04131 -0.06283 17 2S -0.00072 -0.02822 0.01683 -0.06601 0.08808 18 2PX 0.04769 0.15795 0.06256 0.05929 -0.11508 19 2PY 0.05639 0.05897 0.07347 0.08465 -0.01596 20 2PZ 0.01701 0.17562 -0.00596 -0.04504 -0.00947 21 3S -0.14249 -0.78759 -0.21280 -0.71075 1.11576 22 3PX 0.18011 0.31251 0.10121 0.15394 -0.50589 23 3PY -0.00119 0.24860 -0.03983 0.39141 0.00761 24 3PZ 0.05725 0.34734 -0.02802 -0.04935 0.01388 25 4XX 0.00838 0.00801 0.00604 0.00466 -0.00073 26 4YY -0.00776 0.00089 -0.01174 -0.00672 -0.00771 27 4ZZ 0.00159 0.00010 0.00161 0.00408 -0.00178 28 4XY -0.00009 0.01032 -0.00012 -0.00542 0.00309 29 4XZ 0.00270 -0.00589 0.00025 0.00140 -0.00251 30 4YZ 0.00475 -0.00483 -0.00370 -0.00012 0.00185 31 3 C 1S 0.02006 0.00876 0.03008 -0.09031 -0.01791 32 2S -0.00937 0.01473 -0.06434 0.12044 0.00184 33 2PX 0.01658 0.02262 0.00574 0.07888 0.06202 34 2PY 0.14485 0.08084 0.17054 -0.09454 -0.07938 35 2PZ -0.03087 -0.11511 0.02410 0.04472 -0.04552 36 3S -0.55655 -0.22267 -0.45192 1.51679 0.50769 37 3PX 0.06319 -0.20089 0.09382 0.15605 0.38699 38 3PY 0.29595 0.14294 0.57645 -0.40840 -0.11889 39 3PZ -0.15484 -0.22176 0.17795 0.09422 -0.08563 40 4XX -0.00755 0.00144 -0.00578 -0.01294 -0.00001 41 4YY 0.00648 0.00935 0.00406 -0.00042 -0.00645 42 4ZZ 0.00337 -0.00217 0.00361 -0.00240 0.00157 43 4XY -0.00192 -0.00785 -0.00298 -0.00560 -0.01244 44 4XZ 0.00327 -0.00709 -0.00490 0.00009 0.00203 45 4YZ 0.01234 0.00530 -0.00614 -0.00311 0.00137 46 4 C 1S -0.00284 -0.04273 0.06873 0.04756 0.09284 47 2S 0.00349 0.02698 -0.04137 -0.06329 -0.08767 48 2PX -0.08375 0.14169 -0.06387 0.10067 -0.07746 49 2PY 0.12216 -0.07438 0.02702 0.04832 -0.03248 50 2PZ 0.20902 0.05538 -0.16868 -0.05318 0.08028 51 3S -0.01679 0.93645 -1.41593 -0.74710 -1.69700 52 3PX -0.36794 0.27851 -0.06725 0.27824 -0.23609 53 3PY 0.27317 -0.30572 -0.22978 0.32997 -0.20059 54 3PZ 0.55242 0.11366 -0.36580 -0.15681 0.25855 55 4XX 0.00641 0.00054 0.00668 0.01183 -0.00334 56 4YY -0.00151 -0.00642 -0.00088 -0.00431 0.01939 57 4ZZ -0.00580 -0.00541 0.01161 -0.00071 0.00197 58 4XY -0.00080 0.00097 -0.00046 0.01929 0.00274 59 4XZ -0.00592 0.00746 0.00213 -0.00208 -0.00086 60 4YZ 0.01360 0.00018 -0.00869 0.00138 0.00088 61 5 C 1S 0.00284 -0.04273 -0.06874 0.04756 -0.09284 62 2S -0.00349 0.02698 0.04138 -0.06329 0.08767 63 2PX 0.08374 0.14170 0.06388 0.10068 0.07745 64 2PY 0.12215 0.07439 0.02703 -0.04835 -0.03249 65 2PZ 0.20903 -0.05535 -0.16868 0.05317 0.08027 66 3S 0.01667 0.93644 1.41602 -0.74703 1.69703 67 3PX 0.36791 0.27856 0.06725 0.27825 0.23603 68 3PY 0.27310 0.30574 -0.22975 -0.33004 -0.20062 69 3PZ 0.55248 -0.11359 -0.36581 0.15679 0.25851 70 4XX -0.00641 0.00054 -0.00668 0.01183 0.00334 71 4YY 0.00151 -0.00642 0.00088 -0.00431 -0.01939 72 4ZZ 0.00580 -0.00541 -0.01161 -0.00071 -0.00197 73 4XY -0.00080 -0.00097 -0.00046 -0.01929 0.00274 74 4XZ -0.00592 -0.00746 0.00213 0.00208 -0.00086 75 4YZ -0.01360 0.00018 0.00869 0.00138 -0.00088 76 6 C 1S -0.02006 0.00876 -0.03008 -0.09031 0.01791 77 2S 0.00937 0.01473 0.06434 0.12045 -0.00184 78 2PX -0.01657 0.02261 -0.00572 0.07890 -0.06203 79 2PY 0.14487 -0.08084 0.17053 0.09453 -0.07938 80 2PZ -0.03085 0.11510 0.02411 -0.04471 -0.04552 81 3S 0.55661 -0.22267 0.45189 1.51684 -0.50771 82 3PX -0.06314 -0.20091 -0.09379 0.15610 -0.38701 83 3PY 0.29602 -0.14290 0.57644 0.40839 -0.11885 84 3PZ -0.15480 0.22172 0.17798 -0.09416 -0.08565 85 4XX 0.00755 0.00145 0.00578 -0.01294 0.00001 86 4YY -0.00648 0.00934 -0.00406 -0.00042 0.00645 87 4ZZ -0.00337 -0.00217 -0.00361 -0.00240 -0.00157 88 4XY -0.00193 0.00785 -0.00298 0.00561 -0.01244 89 4XZ 0.00327 0.00709 -0.00490 -0.00009 0.00203 90 4YZ -0.01234 0.00530 0.00614 -0.00311 -0.00137 91 7 H 1S -0.01975 0.03545 -0.01188 0.02328 0.01673 92 2S -0.30185 0.93464 -0.25006 0.69702 0.96035 93 8 H 1S 0.01975 0.03545 0.01188 0.02328 -0.01673 94 2S 0.30175 0.93464 0.25003 0.69700 -0.96036 95 9 H 1S 0.03736 0.02852 0.01692 -0.02807 -0.03365 96 2S 0.66361 0.29467 0.92423 -1.09830 -0.46024 97 10 H 1S -0.05060 0.01334 0.05499 -0.00646 0.00065 98 2S -0.68111 -0.50251 1.07706 0.38808 0.30381 99 11 H 1S -0.06010 -0.03447 0.01339 -0.02385 -0.01360 100 2S -0.93263 -0.70521 -0.19707 0.00544 -0.87135 101 12 H 1S -0.03736 0.02852 -0.01691 -0.02807 0.03365 102 2S -0.66371 0.29464 -0.92421 -1.09834 0.46025 103 13 H 1S 0.06010 -0.03447 -0.01339 -0.02385 0.01361 104 2S 0.93269 -0.70512 0.19702 0.00545 0.87140 105 14 H 1S 0.05061 0.01334 -0.05499 -0.00646 -0.00065 106 2S 0.68122 -0.50245 -1.07711 0.38803 -0.30386 31 32 33 34 35 V V V V V Eigenvalues -- 0.19443 0.21602 0.23696 0.26270 0.26642 1 1 C 1S -0.07755 -0.01166 0.01068 -0.04344 0.00964 2 2S 0.16843 0.01397 -0.00878 0.04677 -0.00258 3 2PX -0.08016 0.05363 -0.15725 -0.02342 0.07480 4 2PY -0.00643 -0.00908 0.06102 -0.24098 -0.10921 5 2PZ -0.00333 0.06883 0.06409 -0.01977 -0.01238 6 3S 0.59484 0.11682 -0.30867 1.05097 -0.45188 7 3PX -0.87547 0.18551 -0.73827 -0.18823 0.47138 8 3PY 0.30609 0.03784 0.24582 -1.13396 -0.37547 9 3PZ 0.09069 0.17964 0.10313 -0.07796 -0.10600 10 4XX -0.00019 -0.00851 -0.00495 0.02188 -0.01883 11 4YY -0.01853 0.00252 0.00810 -0.02726 0.01951 12 4ZZ 0.00330 0.00053 0.00034 0.00040 0.00112 13 4XY -0.00789 -0.00457 -0.00585 -0.00210 0.00929 14 4XZ 0.00195 -0.00236 -0.00559 -0.00571 0.00203 15 4YZ -0.00309 0.00103 -0.00133 -0.00791 0.00161 16 2 C 1S 0.07755 -0.01165 -0.01067 0.04343 0.00968 17 2S -0.16843 0.01396 0.00878 -0.04676 -0.00262 18 2PX 0.08016 0.05364 0.15726 0.02333 0.07481 19 2PY -0.00644 0.00907 0.06103 -0.24108 0.10899 20 2PZ -0.00332 -0.06883 0.06410 -0.01978 0.01235 21 3S -0.59483 0.11676 0.30856 -1.05056 -0.45281 22 3PX 0.87551 0.18553 0.73830 0.18775 0.47152 23 3PY 0.30603 -0.03782 0.24583 -1.13431 0.37442 24 3PZ 0.09070 -0.17964 0.10315 -0.07802 0.10592 25 4XX 0.00019 -0.00851 0.00495 -0.02187 -0.01885 26 4YY 0.01854 0.00252 -0.00810 0.02724 0.01953 27 4ZZ -0.00330 0.00053 -0.00034 -0.00040 0.00112 28 4XY -0.00789 0.00457 -0.00585 -0.00209 -0.00929 29 4XZ 0.00195 0.00236 -0.00559 -0.00571 -0.00203 30 4YZ 0.00309 0.00103 0.00133 0.00791 0.00162 31 3 C 1S -0.05412 0.03458 -0.01012 0.05663 0.04017 32 2S 0.10762 -0.06133 0.02903 -0.07138 -0.05038 33 2PX -0.01381 -0.01943 0.03327 -0.11039 -0.20837 34 2PY -0.09403 0.00473 0.04160 -0.03481 -0.23600 35 2PZ -0.02924 0.05560 -0.00451 -0.05775 -0.02735 36 3S 0.28764 -0.71119 -0.12165 -1.39960 -0.75313 37 3PX -0.08618 -0.18080 0.51773 -0.43427 -0.92009 38 3PY -0.82794 -0.02476 0.07583 -0.02813 -1.11919 39 3PZ -0.08790 0.32049 -0.05004 -0.16289 -0.24043 40 4XX -0.01491 0.00371 0.00357 0.02878 -0.00177 41 4YY -0.00492 -0.00760 -0.00272 -0.02614 0.00459 42 4ZZ 0.00491 0.00055 -0.00104 0.00068 0.00021 43 4XY 0.00728 -0.00437 -0.02351 0.01202 0.01038 44 4XZ -0.00081 -0.00404 0.00291 0.01087 0.00035 45 4YZ 0.00363 -0.01149 -0.00687 0.00142 0.00182 46 4 C 1S 0.04013 -0.01106 0.06831 -0.00767 -0.04790 47 2S -0.09254 0.00510 -0.06897 0.02292 0.03122 48 2PX -0.04766 0.06594 0.13461 -0.20746 -0.15544 49 2PY 0.06514 -0.06967 -0.24950 -0.22139 -0.02987 50 2PZ -0.00354 -0.30549 0.12916 0.02850 0.01094 51 3S -0.22567 0.23503 -1.24201 -0.04701 1.13657 52 3PX -0.49016 0.00463 0.65507 -0.85849 -1.00918 53 3PY 0.38661 -0.39397 -1.14927 -0.91315 -0.34708 54 3PZ -0.10214 -1.21211 0.45198 0.11888 -0.08098 55 4XX 0.00740 -0.00945 -0.00457 -0.01787 -0.02266 56 4YY 0.00344 0.00786 0.02626 0.01204 0.00478 57 4ZZ -0.00079 -0.00043 -0.01159 0.00391 0.00980 58 4XY 0.00380 0.00043 -0.00363 0.00420 -0.02385 59 4XZ -0.00188 -0.00659 0.01130 -0.00582 -0.00543 60 4YZ 0.00056 0.00846 -0.00616 -0.00918 0.00234 61 5 C 1S -0.04013 -0.01107 -0.06831 0.00771 -0.04789 62 2S 0.09254 0.00511 0.06897 -0.02295 0.03120 63 2PX 0.04765 0.06594 -0.13464 0.20758 -0.15527 64 2PY 0.06513 0.06967 -0.24948 -0.22143 0.02973 65 2PZ -0.00356 0.30549 0.12915 0.02851 -0.01094 66 3S 0.22566 0.23514 1.24211 0.04614 1.13643 67 3PX 0.49017 0.00469 -0.65526 0.85921 -1.00839 68 3PY 0.38653 0.39396 -1.14917 -0.91348 0.34652 69 3PZ -0.10222 1.21215 0.45197 0.11883 0.08098 70 4XX -0.00740 -0.00945 0.00457 0.01789 -0.02265 71 4YY -0.00344 0.00786 -0.02626 -0.01204 0.00477 72 4ZZ 0.00079 -0.00043 0.01159 -0.00392 0.00979 73 4XY 0.00380 -0.00042 -0.00363 0.00418 0.02386 74 4XZ -0.00188 0.00659 0.01130 -0.00582 0.00542 75 4YZ -0.00056 0.00846 0.00616 0.00918 0.00235 76 6 C 1S 0.05412 0.03458 0.01012 -0.05666 0.04012 77 2S -0.10762 -0.06134 -0.02904 0.07142 -0.05032 78 2PX 0.01381 -0.01943 -0.03329 0.11056 -0.20826 79 2PY -0.09402 -0.00474 0.04162 -0.03502 0.23599 80 2PZ -0.02925 -0.05560 -0.00450 -0.05776 0.02730 81 3S -0.28763 -0.71127 0.12165 1.40012 -0.75188 82 3PX 0.08614 -0.18078 -0.51783 0.43502 -0.91960 83 3PY -0.82791 0.02472 0.07592 -0.02911 1.11924 84 3PZ -0.08789 -0.32051 -0.05000 -0.16304 0.24030 85 4XX 0.01491 0.00371 -0.00358 -0.02877 -0.00179 86 4YY 0.00492 -0.00760 0.00272 0.02614 0.00462 87 4ZZ -0.00491 0.00055 0.00104 -0.00067 0.00021 88 4XY 0.00728 0.00437 -0.02351 0.01203 -0.01037 89 4XZ -0.00081 0.00404 0.00291 0.01087 -0.00034 90 4YZ -0.00363 -0.01149 0.00687 -0.00142 0.00182 91 7 H 1S -0.04054 -0.00197 -0.01848 0.05787 -0.06080 92 2S -1.23496 0.09718 -0.79879 0.12463 0.67436 93 8 H 1S 0.04054 -0.00197 0.01847 -0.05782 -0.06085 94 2S 1.23498 0.09725 0.79886 -0.12521 0.67418 95 9 H 1S -0.05036 -0.01441 -0.03369 -0.09558 -0.00338 96 2S -1.06758 0.28976 0.00627 0.25361 -0.93602 97 10 H 1S 0.01582 0.02141 -0.05202 0.01013 0.03326 98 2S 0.43980 1.17172 -0.44079 -0.01800 -0.05798 99 11 H 1S -0.04109 -0.01023 0.05195 0.03888 0.08918 100 2S -0.65858 -1.05625 0.41900 -0.17221 0.35288 101 12 H 1S 0.05036 -0.01441 0.03369 0.09558 -0.00330 102 2S 1.06754 0.28988 -0.00633 -0.25279 -0.93628 103 13 H 1S 0.04110 -0.01023 -0.05194 -0.03896 0.08915 104 2S 0.65869 -1.05613 -0.41900 0.17192 0.35301 105 14 H 1S -0.01583 0.02140 0.05202 -0.01016 0.03325 106 2S -0.43991 1.17170 0.44079 0.01804 -0.05803 36 37 38 39 40 V V V V V Eigenvalues -- 0.34701 0.42525 0.48709 0.50164 0.52890 1 1 C 1S -0.05879 0.08824 -0.00292 -0.03895 0.01484 2 2S 0.04024 -0.07021 0.13225 0.01397 0.00415 3 2PX 0.11977 -0.11260 0.21799 0.18239 -0.03350 4 2PY 0.02218 0.19076 0.26401 0.22733 -0.14901 5 2PZ -0.03994 -0.00699 0.03227 0.19107 0.38717 6 3S 2.32873 -3.00380 0.08735 2.34377 -0.83162 7 3PX 1.37065 -1.41988 -0.20697 2.62636 -0.92504 8 3PY 0.91599 2.12890 -0.35073 1.76907 -0.52607 9 3PZ -0.12727 0.35119 -0.01906 -0.07572 -0.32327 10 4XX -0.01459 -0.01250 0.03661 -0.00250 0.01170 11 4YY 0.01234 0.00605 -0.02310 0.02128 -0.01368 12 4ZZ -0.00169 -0.00017 0.00103 -0.00634 -0.00190 13 4XY -0.03856 -0.01239 0.03045 0.00348 -0.00743 14 4XZ -0.00523 0.00182 0.00094 0.00064 0.01981 15 4YZ 0.00112 -0.00313 -0.00335 0.00321 0.00415 16 2 C 1S -0.05879 -0.08824 -0.00291 0.03895 -0.01484 17 2S 0.04024 0.07021 0.13224 -0.01400 -0.00412 18 2PX 0.11976 0.11261 0.21794 -0.18241 0.03350 19 2PY -0.02219 0.19075 -0.26400 0.22738 -0.14902 20 2PZ 0.03994 -0.00697 -0.03225 0.19107 0.38717 21 3S 2.32890 3.00381 0.08684 -2.34389 0.83164 22 3PX 1.37067 1.42008 -0.20747 -2.62624 0.92500 23 3PY -0.91605 2.12883 0.35098 1.76921 -0.52613 24 3PZ 0.12723 0.35117 0.01905 -0.07560 -0.32332 25 4XX -0.01458 0.01250 0.03661 0.00249 -0.01169 26 4YY 0.01233 -0.00605 -0.02310 -0.02127 0.01369 27 4ZZ -0.00169 0.00017 0.00103 0.00634 0.00189 28 4XY 0.03856 -0.01240 -0.03045 0.00349 -0.00743 29 4XZ 0.00523 0.00182 -0.00095 0.00064 0.01981 30 4YZ 0.00112 0.00313 -0.00335 -0.00321 -0.00415 31 3 C 1S 0.05020 0.06997 0.00588 -0.04971 0.01761 32 2S -0.05576 -0.03281 0.10621 -0.05932 -0.07900 33 2PX 0.21564 -0.19719 -0.32619 -0.15091 -0.07114 34 2PY -0.14035 -0.12141 0.03113 0.00506 -0.10391 35 2PZ 0.00295 -0.09563 -0.04571 0.06939 0.40830 36 3S -1.74527 -2.31722 -0.09915 2.89534 -0.78129 37 3PX 1.63985 -0.57098 0.69596 -2.68309 1.07835 38 3PY -1.04849 -1.94835 -0.14070 1.43742 -0.34570 39 3PZ -0.03951 -0.24852 0.05266 -0.23294 -0.15770 40 4XX -0.00099 -0.01923 0.01281 -0.01749 0.00001 41 4YY 0.00123 0.00296 0.00012 0.00782 -0.01507 42 4ZZ 0.00192 0.00409 -0.00226 0.00092 -0.00709 43 4XY -0.01852 -0.02221 -0.04910 0.01977 -0.00025 44 4XZ -0.00528 0.00046 -0.00209 0.00043 -0.02958 45 4YZ 0.00074 0.00799 -0.00628 0.00007 -0.00165 46 4 C 1S 0.00917 -0.05862 -0.00028 0.02056 -0.01369 47 2S -0.00505 -0.04303 0.03838 -0.01571 0.05771 48 2PX 0.03295 -0.00005 0.08391 -0.13257 -0.03220 49 2PY 0.09448 -0.08983 0.30923 -0.13326 0.21386 50 2PZ 0.04125 -0.01142 -0.01382 0.15379 0.12260 51 3S -0.48803 2.00561 -0.18449 -0.36577 -0.15631 52 3PX -0.07726 -1.90952 -0.13318 -0.03262 0.16102 53 3PY 0.36072 0.10500 -0.29742 -1.51956 0.35481 54 3PZ 0.24383 -0.36208 0.00971 0.05149 -0.28477 55 4XX -0.01442 -0.02694 -0.04884 -0.00078 -0.02425 56 4YY 0.01670 0.00171 0.05335 -0.01775 -0.02453 57 4ZZ -0.00127 0.01788 0.00216 0.01540 0.04107 58 4XY 0.01735 -0.00694 -0.01202 0.00079 0.01320 59 4XZ 0.00446 -0.02295 0.00019 0.00884 0.02025 60 4YZ -0.00276 -0.00646 -0.01702 -0.04204 -0.01812 61 5 C 1S 0.00916 0.05862 -0.00028 -0.02056 0.01369 62 2S -0.00504 0.04303 0.03838 0.01570 -0.05770 63 2PX 0.03293 0.00005 0.08391 0.13254 0.03220 64 2PY -0.09450 -0.08984 -0.30926 -0.13324 0.21388 65 2PZ -0.04125 -0.01142 0.01385 0.15379 0.12260 66 3S -0.48798 -2.00548 -0.18435 0.36590 0.15628 67 3PX -0.07729 1.90945 -0.13319 0.03248 -0.16097 68 3PY -0.36073 0.10488 0.29716 -1.51953 0.35479 69 3PZ -0.24380 -0.36201 -0.00969 0.05151 -0.28480 70 4XX -0.01442 0.02694 -0.04884 0.00079 0.02425 71 4YY 0.01670 -0.00171 0.05335 0.01774 0.02453 72 4ZZ -0.00127 -0.01788 0.00216 -0.01540 -0.04107 73 4XY -0.01735 -0.00694 0.01203 0.00080 0.01320 74 4XZ -0.00446 -0.02295 -0.00019 0.00884 0.02025 75 4YZ -0.00276 0.00646 -0.01701 0.04204 0.01812 76 6 C 1S 0.05020 -0.06997 0.00589 0.04971 -0.01761 77 2S -0.05577 0.03281 0.10622 0.05928 0.07900 78 2PX 0.21566 0.19716 -0.32617 0.15098 0.07111 79 2PY 0.14034 -0.12144 -0.03110 0.00507 -0.10391 80 2PZ -0.00295 -0.09565 0.04572 0.06943 0.40827 81 3S -1.74517 2.31706 -0.09972 -2.89526 0.78126 82 3PX 1.63984 0.57078 0.69639 2.68294 -1.07832 83 3PY 1.04835 -1.94832 0.14096 1.43718 -0.34562 84 3PZ 0.03947 -0.24844 -0.05269 -0.23302 -0.15765 85 4XX -0.00099 0.01923 0.01282 0.01749 -0.00001 86 4YY 0.00122 -0.00296 0.00012 -0.00782 0.01507 87 4ZZ 0.00192 -0.00409 -0.00226 -0.00092 0.00709 88 4XY 0.01852 -0.02222 0.04910 0.01976 -0.00025 89 4XZ 0.00528 0.00046 0.00209 0.00043 -0.02957 90 4YZ 0.00073 -0.00798 -0.00628 -0.00007 0.00165 91 7 H 1S 0.09877 0.03007 0.00956 -0.03833 0.02468 92 2S 0.26119 -0.95027 0.02087 0.53360 -0.21916 93 8 H 1S 0.09877 -0.03008 0.00957 0.03832 -0.02468 94 2S 0.26122 0.95030 0.02073 -0.53361 0.21916 95 9 H 1S -0.01380 0.10136 0.01154 0.02300 -0.01768 96 2S -0.55303 -0.80329 -0.05964 0.38718 -0.13101 97 10 H 1S -0.00848 0.10010 0.00674 0.10297 0.21490 98 2S -0.10545 0.15051 0.00544 -0.13528 0.04199 99 11 H 1S -0.07488 -0.02958 -0.05810 0.06271 0.15589 100 2S 0.29717 -0.21232 0.07474 0.10455 -0.07728 101 12 H 1S -0.01380 -0.10137 0.01154 -0.02301 0.01769 102 2S -0.55304 0.80329 -0.05974 -0.38719 0.13102 103 13 H 1S -0.07488 0.02957 -0.05812 -0.06268 -0.15590 104 2S 0.29715 0.21234 0.07473 -0.10457 0.07729 105 14 H 1S -0.00848 -0.10010 0.00673 -0.10298 -0.21489 106 2S -0.10545 -0.15049 0.00547 0.13528 -0.04201 41 42 43 44 45 V V V V V Eigenvalues -- 0.54721 0.58424 0.58821 0.60855 0.61081 1 1 C 1S -0.00634 -0.06389 0.00165 -0.04147 0.00514 2 2S 0.26909 -0.05463 -0.33316 0.16701 -0.10268 3 2PX 0.17103 -0.07069 -0.13801 0.07898 -0.06598 4 2PY -0.16311 -0.42340 -0.10493 -0.04786 -0.04311 5 2PZ 0.00032 -0.03015 0.05578 -0.30184 -0.32437 6 3S -0.26590 0.37220 0.08912 0.34871 0.20277 7 3PX -0.14612 0.86613 -0.03906 0.40158 0.04101 8 3PY 0.16086 0.82260 0.07249 -0.13590 0.02503 9 3PZ 0.02302 0.02527 -0.04347 0.19490 0.37396 10 4XX -0.03249 -0.04142 -0.04286 -0.01781 -0.01040 11 4YY 0.06050 -0.08012 -0.02984 -0.01324 -0.00231 12 4ZZ 0.00748 0.04915 0.01060 0.02474 0.00485 13 4XY 0.04564 -0.00986 0.02496 -0.00764 0.03476 14 4XZ 0.00796 0.00708 0.02573 -0.00816 -0.03492 15 4YZ 0.00804 -0.01582 0.00120 0.01428 -0.01235 16 2 C 1S -0.00634 0.06389 0.00164 0.04146 0.00523 17 2S 0.26909 0.05467 -0.33314 -0.16690 -0.10300 18 2PX 0.17104 0.07067 -0.13796 -0.07887 -0.06615 19 2PY 0.16311 -0.42340 0.10491 -0.04792 0.04300 20 2PZ -0.00032 -0.03015 -0.05574 -0.30243 0.32382 21 3S -0.26605 -0.37223 0.08926 -0.34909 0.20204 22 3PX -0.14625 -0.86607 -0.03889 -0.40174 0.04014 23 3PY -0.16087 0.82265 -0.07264 -0.13586 -0.02506 24 3PZ -0.02302 0.02530 0.04344 0.19558 -0.37359 25 4XX -0.03250 0.04143 -0.04287 0.01782 -0.01036 26 4YY 0.06050 0.08012 -0.02983 0.01324 -0.00227 27 4ZZ 0.00748 -0.04915 0.01060 -0.02475 0.00479 28 4XY -0.04563 -0.00986 -0.02496 -0.00758 -0.03477 29 4XZ -0.00796 0.00707 -0.02573 -0.00822 0.03491 30 4YZ 0.00805 0.01582 0.00120 -0.01426 -0.01238 31 3 C 1S 0.00616 0.00516 -0.04222 -0.04615 -0.01974 32 2S 0.20062 0.24275 -0.14482 -0.10657 -0.03499 33 2PX 0.04195 -0.39593 0.17642 -0.12518 -0.03998 34 2PY 0.13082 0.02815 0.09934 0.08596 0.08975 35 2PZ -0.00825 -0.11528 -0.27272 -0.09612 0.57627 36 3S -0.04954 0.75364 0.16772 0.38721 -0.03755 37 3PX -0.05840 0.19134 -0.53916 -0.00422 0.00295 38 3PY -0.00538 0.46824 0.00811 0.21813 -0.29904 39 3PZ 0.01622 0.14054 0.17640 0.18985 -0.63388 40 4XX 0.08914 0.05116 -0.06123 -0.07198 -0.02479 41 4YY -0.03419 0.04639 -0.05649 -0.05248 -0.04931 42 4ZZ -0.00572 -0.02632 0.04187 0.03592 0.03278 43 4XY 0.01801 0.01610 -0.00632 -0.01608 -0.00755 44 4XZ 0.01572 0.00657 -0.00175 -0.00890 -0.02088 45 4YZ -0.00257 0.00493 -0.02212 -0.03238 0.02312 46 4 C 1S -0.00537 -0.01387 0.01539 0.00104 0.00336 47 2S 0.19257 0.16338 -0.10061 -0.06641 -0.05253 48 2PX -0.41502 -0.18759 0.21486 0.40011 0.19287 49 2PY 0.05001 0.06839 0.39559 0.24625 0.08204 50 2PZ -0.08874 -0.09322 -0.04127 0.27354 0.04653 51 3S -0.14701 -0.64437 0.53489 -0.28199 0.17170 52 3PX 0.46603 0.46876 -0.20622 -0.50649 -0.27920 53 3PY -0.06070 -0.27856 -0.63892 -0.43813 -0.10863 54 3PZ 0.04779 0.19019 0.17347 -0.41983 0.02880 55 4XX -0.00198 -0.00581 0.01190 -0.02484 -0.00649 56 4YY 0.04111 -0.01528 0.04597 -0.03954 0.00927 57 4ZZ -0.00707 0.01484 -0.03608 0.04767 0.00259 58 4XY 0.04966 -0.01920 0.01132 0.00249 0.03026 59 4XZ 0.02712 -0.00133 0.00702 0.01292 -0.00899 60 4YZ -0.01560 -0.00158 -0.02515 -0.02474 -0.00324 61 5 C 1S -0.00537 0.01387 0.01539 -0.00104 0.00335 62 2S 0.19258 -0.16337 -0.10065 0.06648 -0.05239 63 2PX -0.41503 0.18758 0.21487 -0.40044 0.19217 64 2PY -0.05000 0.06840 -0.39558 0.24638 -0.08163 65 2PZ 0.08874 -0.09324 0.04122 0.27364 -0.04604 66 3S -0.14699 0.64434 0.53499 0.28174 0.17217 67 3PX 0.46601 -0.46879 -0.20628 0.50702 -0.27835 68 3PY 0.06066 -0.27857 0.63903 -0.43826 0.10779 69 3PZ -0.04777 0.19026 -0.17340 -0.41987 -0.02952 70 4XX -0.00198 0.00580 0.01189 0.02485 -0.00646 71 4YY 0.04111 0.01528 0.04597 0.03953 0.00934 72 4ZZ -0.00707 -0.01484 -0.03608 -0.04768 0.00251 73 4XY -0.04965 -0.01920 -0.01131 0.00255 -0.03026 74 4XZ -0.02712 -0.00133 -0.00702 0.01291 0.00901 75 4YZ -0.01560 0.00159 -0.02516 0.02474 -0.00320 76 6 C 1S 0.00616 -0.00516 -0.04223 0.04618 -0.01965 77 2S 0.20061 -0.24273 -0.14484 0.10659 -0.03482 78 2PX 0.04192 0.39594 0.17641 0.12528 -0.03975 79 2PY -0.13083 0.02811 -0.09939 0.08614 -0.08955 80 2PZ 0.00824 -0.11524 0.27277 -0.09509 -0.57641 81 3S -0.04965 -0.75365 0.16789 -0.38699 -0.03843 82 3PX -0.05831 -0.19131 -0.53942 0.00415 0.00317 83 3PY 0.00548 0.46829 -0.00809 0.21744 0.29948 84 3PZ -0.01622 0.14048 -0.17642 0.18872 0.63417 85 4XX 0.08914 -0.05115 -0.06124 0.07201 -0.02466 86 4YY -0.03419 -0.04639 -0.05650 0.05256 -0.04922 87 4ZZ -0.00572 0.02632 0.04188 -0.03598 0.03271 88 4XY -0.01802 0.01610 0.00631 -0.01609 0.00752 89 4XZ -0.01572 0.00657 0.00174 -0.00894 0.02087 90 4YZ -0.00258 -0.00493 -0.02212 0.03233 0.02317 91 7 H 1S -0.20360 -0.25940 -0.17750 -0.09617 -0.10572 92 2S 0.19767 0.19811 -0.01312 0.26603 0.01650 93 8 H 1S -0.20360 0.25941 -0.17750 0.09633 -0.10552 94 2S 0.19763 -0.19810 -0.01306 -0.26609 0.01598 95 9 H 1S -0.17703 0.15840 -0.28392 -0.16271 -0.19179 96 2S 0.22369 0.18340 0.06643 0.14840 -0.09009 97 10 H 1S -0.02204 -0.01308 -0.12952 0.20280 -0.00061 98 2S 0.02435 -0.13584 -0.07750 0.00771 0.04148 99 11 H 1S -0.23912 0.02661 -0.01688 0.14630 -0.08092 100 2S 0.08571 0.08941 0.02625 0.00301 0.07342 101 12 H 1S -0.17702 -0.15839 -0.28394 0.16302 -0.19149 102 2S 0.22365 -0.18341 0.06645 -0.14819 -0.09040 103 13 H 1S -0.23913 -0.02662 -0.01686 -0.14617 -0.08117 104 2S 0.08571 -0.08941 0.02624 -0.00315 0.07337 105 14 H 1S -0.02205 0.01310 -0.12948 -0.20284 -0.00094 106 2S 0.02437 0.13585 -0.07751 -0.00782 0.04147 46 47 48 49 50 V V V V V Eigenvalues -- 0.63700 0.64830 0.65613 0.66084 0.71688 1 1 C 1S -0.05206 -0.03468 0.00526 0.00911 0.01114 2 2S -0.44610 0.05118 0.05730 0.04257 -0.16606 3 2PX 0.21791 0.07015 -0.11159 0.10993 -0.21477 4 2PY 0.38081 -0.20324 0.04431 -0.00301 -0.10263 5 2PZ -0.01479 0.27816 -0.42953 0.44075 0.02027 6 3S 0.70310 -0.35627 -0.65522 -0.08229 0.48229 7 3PX -0.23237 -0.08221 -0.06861 -0.31110 0.19813 8 3PY -0.26869 0.26549 -0.15825 0.00845 -0.60440 9 3PZ 0.03066 -0.28484 0.62552 -0.58283 -0.25700 10 4XX -0.12251 -0.03863 -0.00262 0.00858 0.01655 11 4YY -0.09880 -0.01428 0.00990 0.01024 -0.00192 12 4ZZ 0.05912 0.02059 -0.00436 -0.01065 -0.01113 13 4XY -0.01576 0.00629 -0.02448 -0.00657 0.02795 14 4XZ 0.01154 0.03414 -0.01050 -0.00609 -0.01364 15 4YZ -0.02040 -0.02978 0.00516 -0.03018 0.01112 16 2 C 1S -0.05205 0.03470 0.00524 -0.00912 -0.01114 17 2S -0.44611 -0.05104 0.05728 -0.04266 0.16600 18 2PX 0.21785 -0.07028 -0.11166 -0.10981 0.21478 19 2PY -0.38089 -0.20315 -0.04430 -0.00300 -0.10264 20 2PZ 0.01484 0.27824 0.42983 0.44038 0.02025 21 3S 0.70336 0.35585 -0.65509 0.08285 -0.48223 22 3PX -0.23227 0.08231 -0.06826 0.31110 -0.19829 23 3PY 0.26889 0.26550 0.15825 0.00832 -0.60445 24 3PZ -0.03068 -0.28495 -0.62591 -0.58227 -0.25697 25 4XX -0.12249 0.03867 -0.00264 -0.00859 -0.01657 26 4YY -0.09879 0.01430 0.00989 -0.01025 0.00191 27 4ZZ 0.05911 -0.02061 -0.00435 0.01066 0.01113 28 4XY 0.01577 0.00629 0.02448 -0.00659 0.02796 29 4XZ -0.01153 0.03414 0.01048 -0.00610 -0.01365 30 4YZ -0.02040 0.02978 0.00518 0.03017 -0.01112 31 3 C 1S 0.04116 -0.02035 0.00036 -0.00709 0.02428 32 2S -0.35130 0.20431 0.02889 -0.09594 0.07305 33 2PX 0.14832 0.04105 -0.00873 0.03416 0.27949 34 2PY -0.20476 0.22930 -0.21481 0.01241 -0.02430 35 2PZ 0.03524 0.01933 -0.07851 -0.52135 -0.29313 36 3S 0.46381 -0.76372 0.31298 -0.09094 0.19174 37 3PX 0.14260 -0.11982 -0.31430 -0.09530 0.30594 38 3PY 0.10802 -0.71223 0.88608 -0.04197 0.30746 39 3PZ -0.05754 -0.07346 0.02004 0.76154 0.80985 40 4XX 0.05288 -0.01301 0.00533 -0.02355 0.05313 41 4YY -0.01857 -0.03325 0.04240 -0.01067 0.04683 42 4ZZ -0.02750 0.03206 -0.01845 0.00692 -0.04400 43 4XY -0.02393 -0.03771 0.01291 0.01088 -0.02193 44 4XZ 0.00743 -0.01177 0.00199 -0.01687 -0.00836 45 4YZ 0.00459 0.02527 0.02727 -0.01170 -0.02789 46 4 C 1S -0.00864 0.02501 0.00546 -0.01633 0.02714 47 2S 0.05287 -0.30484 -0.00835 0.13661 -0.13367 48 2PX -0.15073 0.44511 -0.22532 0.03239 -0.16382 49 2PY -0.15472 -0.39928 0.18014 0.33303 -0.27868 50 2PZ -0.05230 0.00716 -0.38828 0.00520 0.33332 51 3S -0.21651 1.20332 0.36868 -0.47491 0.36722 52 3PX 0.32495 -1.39325 0.53468 0.01157 0.82761 53 3PY 0.23348 1.14596 -0.47927 -0.73862 1.08440 54 3PZ 0.22809 -0.19221 0.90664 -0.00007 -0.84549 55 4XX -0.00452 -0.00837 0.02586 0.01673 -0.02751 56 4YY 0.00798 0.04660 0.04022 -0.02457 0.01470 57 4ZZ -0.00296 -0.03002 -0.05733 0.00505 0.02835 58 4XY -0.00786 0.00241 -0.05743 -0.01030 0.02110 59 4XZ -0.00238 -0.02824 0.00538 -0.00202 0.04843 60 4YZ 0.00261 0.00817 -0.03174 0.02276 -0.05062 61 5 C 1S -0.00865 -0.02501 0.00548 0.01632 -0.02714 62 2S 0.05296 0.30481 -0.00856 -0.13659 0.13365 63 2PX -0.15083 -0.44516 -0.22523 -0.03219 0.16381 64 2PY 0.15459 -0.39933 -0.17975 0.33317 -0.27872 65 2PZ 0.05226 0.00724 0.38827 0.00489 0.33332 66 3S -0.21693 -1.20309 0.36937 0.47458 -0.36724 67 3PX 0.32536 1.39338 0.53430 -0.01202 -0.82744 68 3PY -0.23311 1.14604 0.47839 -0.73898 1.08453 69 3PZ -0.22808 -0.19233 -0.90657 0.00065 -0.84555 70 4XX -0.00452 0.00838 0.02586 -0.01675 0.02751 71 4YY 0.00796 -0.04660 0.04024 0.02454 -0.01470 72 4ZZ -0.00294 0.03000 -0.05734 -0.00501 -0.02835 73 4XY 0.00786 0.00242 0.05742 -0.01034 0.02110 74 4XZ 0.00236 -0.02825 -0.00537 -0.00202 0.04843 75 4YZ 0.00261 -0.00818 -0.03176 -0.02273 0.05062 76 6 C 1S 0.04116 0.02034 0.00036 0.00709 -0.02428 77 2S -0.35138 -0.20421 0.02901 0.09589 -0.07309 78 2PX 0.14834 -0.04109 -0.00874 -0.03414 -0.27949 79 2PY 0.20483 0.22928 0.21476 0.01227 -0.02421 80 2PZ -0.03517 0.01938 0.07808 -0.52146 -0.29316 81 3S 0.46412 0.76366 0.31294 0.09074 -0.19163 82 3PX 0.14261 0.11960 -0.31441 0.09555 -0.30590 83 3PY -0.10832 -0.71237 -0.88598 -0.04134 0.30728 84 3PZ 0.05739 -0.07349 -0.01940 0.76163 0.80990 85 4XX 0.05288 0.01298 0.00534 0.02355 -0.05313 86 4YY -0.01856 0.03327 0.04240 0.01063 -0.04683 87 4ZZ -0.02751 -0.03205 -0.01844 -0.00691 0.04400 88 4XY 0.02391 -0.03772 -0.01288 0.01089 -0.02193 89 4XZ -0.00743 -0.01177 -0.00200 -0.01686 -0.00836 90 4YZ 0.00458 -0.02527 0.02729 0.01168 0.02788 91 7 H 1S -0.34965 -0.13621 0.15225 0.05996 0.00820 92 2S -0.05280 0.16181 -0.01516 -0.11037 0.16606 93 8 H 1S -0.34961 0.13637 0.15217 -0.06013 -0.00823 94 2S -0.05281 -0.16179 -0.01498 0.11037 -0.16613 95 9 H 1S 0.02842 -0.02971 0.14001 -0.08173 0.20372 96 2S -0.01693 -0.09169 0.32376 -0.00637 0.13043 97 10 H 1S -0.07531 0.02588 -0.13530 -0.12175 0.29719 98 2S -0.08884 0.29254 -0.34536 -0.05162 0.13134 99 11 H 1S -0.07073 -0.18959 0.04672 -0.02068 0.11045 100 2S -0.00680 -0.42647 -0.19187 0.17199 0.02681 101 12 H 1S 0.02842 0.02974 0.14007 0.08161 -0.20373 102 2S -0.01688 0.09176 0.32376 0.00613 -0.13035 103 13 H 1S -0.07066 0.18961 0.04670 0.02062 -0.11046 104 2S -0.00667 0.42641 -0.19215 -0.17184 -0.02682 105 14 H 1S -0.07530 -0.02590 -0.13519 0.12185 -0.29718 106 2S -0.08892 -0.29260 -0.34525 0.05192 -0.13139 51 52 53 54 55 V V V V V Eigenvalues -- 0.73290 0.76723 0.83292 0.85245 0.85692 1 1 C 1S 0.00248 0.02392 0.02088 0.00302 0.01887 2 2S -0.01888 -0.16413 0.11209 0.09152 -0.07965 3 2PX -0.03385 -0.15374 0.38124 0.12586 0.34875 4 2PY -0.05727 -0.18724 -0.24428 -0.02028 -0.10504 5 2PZ 0.52493 0.00913 -0.08176 -0.00470 -0.03585 6 3S -0.43393 0.62327 -1.93741 -0.81814 -0.36682 7 3PX -0.13922 0.13359 -1.96628 -0.67125 -0.98971 8 3PY 0.07436 0.50594 1.27099 0.01980 0.52097 9 3PZ -1.24547 -0.00235 0.28512 0.06239 0.05438 10 4XX -0.00330 0.00834 0.01472 -0.02951 0.04813 11 4YY 0.00143 0.02694 -0.04194 0.02486 -0.03120 12 4ZZ -0.00332 -0.02355 0.00271 -0.00016 -0.03060 13 4XY -0.02486 0.04396 -0.02775 -0.03828 -0.05820 14 4XZ -0.00094 0.00796 -0.02513 0.00199 0.00765 15 4YZ -0.00410 0.00260 0.01740 0.00058 0.01145 16 2 C 1S 0.00249 0.02392 -0.02088 0.00303 -0.01886 17 2S -0.01889 -0.16411 -0.11204 0.09153 0.07962 18 2PX -0.03384 -0.15371 -0.38124 0.12604 -0.34869 19 2PY 0.05728 0.18724 -0.24424 0.02037 -0.10498 20 2PZ -0.52495 -0.00912 -0.08177 0.00474 -0.03584 21 3S -0.43385 0.62314 1.93724 -0.81871 0.36679 22 3PX -0.13930 0.13342 1.96630 -0.67202 0.98948 23 3PY -0.07427 -0.50589 1.27083 -0.02028 0.52080 24 3PZ 1.24554 0.00233 0.28509 -0.06246 0.05431 25 4XX -0.00329 0.00833 -0.01473 -0.02950 -0.04814 26 4YY 0.00143 0.02695 0.04195 0.02484 0.03121 27 4ZZ -0.00333 -0.02354 -0.00271 -0.00017 0.03059 28 4XY 0.02486 -0.04395 -0.02775 0.03830 -0.05819 29 4XZ 0.00093 -0.00796 -0.02514 -0.00198 0.00765 30 4YZ -0.00411 0.00260 -0.01739 0.00059 -0.01145 31 3 C 1S -0.00700 -0.02310 0.00046 -0.01447 -0.03185 32 2S 0.00090 -0.42798 -0.26048 0.14502 0.11735 33 2PX -0.00723 -0.54698 -0.12582 0.08907 -0.14624 34 2PY -0.19908 -0.18533 0.18851 -0.40681 -0.31327 35 2PZ 0.38158 -0.10750 0.02530 0.04413 -0.12142 36 3S 0.14152 1.01688 -0.25796 0.14310 -0.06039 37 3PX -0.24482 1.41686 0.67813 -0.55128 0.76718 38 3PY 0.74480 0.47089 -1.31684 1.53215 0.53112 39 3PZ -0.99962 0.20656 0.09534 0.18079 0.27879 40 4XX -0.00626 -0.03290 -0.02127 0.03275 0.07275 41 4YY 0.01749 -0.07655 -0.06276 -0.01518 -0.12721 42 4ZZ -0.00137 0.01712 0.01716 0.01779 0.04599 43 4XY 0.00532 0.04717 0.05358 -0.02371 0.03509 44 4XZ 0.01128 0.00839 0.01600 0.02547 -0.02248 45 4YZ 0.00021 -0.01073 -0.00936 0.01384 -0.01699 46 4 C 1S 0.00514 -0.02993 -0.00049 0.00558 -0.00318 47 2S -0.05582 0.00911 -0.03926 0.00096 0.05838 48 2PX -0.06442 -0.09662 -0.23981 -0.19631 0.01111 49 2PY 0.14619 -0.26563 -0.10919 0.21922 -0.28334 50 2PZ -0.30096 0.01323 0.48073 0.58006 -0.24219 51 3S 0.48779 -0.88886 0.68155 0.04219 -0.14829 52 3PX 0.27824 0.76940 0.51877 0.64516 0.56516 53 3PY -0.44431 0.51876 0.95577 -0.73067 1.11097 54 3PZ 0.90598 0.25626 -0.94041 -1.47458 0.30036 55 4XX 0.01103 -0.04659 0.02006 0.02515 -0.05189 56 4YY 0.02869 0.00124 0.04116 0.03239 0.01003 57 4ZZ -0.03386 -0.00207 -0.05286 -0.05086 0.04227 58 4XY -0.03184 -0.04188 -0.02538 -0.03649 0.02934 59 4XZ 0.01246 -0.01494 -0.04360 -0.04568 0.04729 60 4YZ -0.02042 -0.01164 0.04672 0.00557 -0.02739 61 5 C 1S 0.00514 -0.02993 0.00049 0.00558 0.00318 62 2S -0.05584 0.00910 0.03931 0.00093 -0.05838 63 2PX -0.06440 -0.09659 0.23975 -0.19637 -0.01112 64 2PY -0.14621 0.26567 -0.10925 -0.21915 -0.28335 65 2PZ 0.30093 -0.01325 0.48058 -0.58014 -0.24224 66 3S 0.48779 -0.88875 -0.68168 0.04243 0.14818 67 3PX 0.27820 0.76938 -0.51852 0.64540 -0.56499 68 3PY 0.44435 -0.51898 0.95594 0.73031 1.11105 69 3PZ -0.90590 -0.25618 -0.94005 1.47480 0.30049 70 4XX 0.01103 -0.04659 -0.02005 0.02516 0.05188 71 4YY 0.02868 0.00123 -0.04115 0.03239 -0.01003 72 4ZZ -0.03385 -0.00207 0.05284 -0.05086 -0.04226 73 4XY 0.03184 0.04189 -0.02537 0.03650 0.02934 74 4XZ -0.01246 0.01493 -0.04358 0.04568 0.04730 75 4YZ -0.02042 -0.01164 -0.04672 0.00557 0.02739 76 6 C 1S -0.00701 -0.02310 -0.00047 -0.01448 0.03184 77 2S 0.00091 -0.42800 0.26051 0.14495 -0.11730 78 2PX -0.00717 -0.54699 0.12584 0.08907 0.14622 79 2PY 0.19908 0.18535 0.18857 0.40676 -0.31317 80 2PZ -0.38153 0.10751 0.02532 -0.04410 -0.12142 81 3S 0.14136 1.01683 0.25796 0.14300 0.06044 82 3PX -0.24493 1.41695 -0.67827 -0.55122 -0.76717 83 3PY -0.74479 -0.47088 -1.31709 -1.53174 0.53077 84 3PZ 0.99952 -0.20657 0.09524 -0.18088 0.27873 85 4XX -0.00627 -0.03291 0.02128 0.03276 -0.07274 86 4YY 0.01749 -0.07655 0.06274 -0.01521 0.12720 87 4ZZ -0.00137 0.01712 -0.01715 0.01779 -0.04598 88 4XY -0.00531 -0.04718 0.05359 0.02368 0.03511 89 4XZ -0.01128 -0.00839 0.01598 -0.02547 -0.02249 90 4YZ 0.00022 -0.01073 0.00937 0.01384 0.01699 91 7 H 1S 0.07112 0.06359 0.19988 0.08317 0.27801 92 2S -0.01524 -0.05322 -1.26444 -0.31611 -0.95698 93 8 H 1S 0.07112 0.06358 -0.19988 0.08327 -0.27796 94 2S -0.01526 -0.05325 1.26445 -0.31667 0.95676 95 9 H 1S 0.02387 -0.25566 -0.02090 -0.18578 -0.39244 96 2S 0.30299 0.25039 -0.59770 1.09211 0.84857 97 10 H 1S -0.01429 -0.25426 -0.28441 -0.31248 0.15832 98 2S -0.41259 -0.11814 0.80252 1.01957 -0.41782 99 11 H 1S -0.06429 -0.23671 -0.27464 0.27343 0.26864 100 2S -0.06591 -0.11746 0.66046 -1.19993 -0.53446 101 12 H 1S 0.02388 -0.25567 0.02087 -0.18580 0.39235 102 2S 0.30300 0.25033 0.59792 1.09198 -0.84824 103 13 H 1S -0.06427 -0.23670 0.27472 0.27343 -0.26861 104 2S -0.06594 -0.11748 -0.66074 -1.19982 0.53437 105 14 H 1S -0.01426 -0.25424 0.28429 -0.31249 -0.15832 106 2S -0.41258 -0.11814 -0.80220 1.01965 0.41789 56 57 58 59 60 V V V V V Eigenvalues -- 0.86747 0.87675 0.90708 0.91015 0.93845 1 1 C 1S 0.01968 -0.02113 0.01058 -0.00499 -0.00187 2 2S -0.24189 0.34866 -0.13536 -0.14769 -0.52477 3 2PX 0.34748 -0.51493 -0.24952 -0.02144 0.24092 4 2PY -0.39267 0.23858 -0.17116 -0.05963 -0.20742 5 2PZ -0.10870 0.10225 -0.01044 -0.02056 -0.00790 6 3S -0.08595 -0.38419 1.00643 0.91937 1.25913 7 3PX -1.35692 1.41739 1.42447 0.11847 -0.24160 8 3PY 2.08358 -0.45439 0.94364 0.48687 0.32634 9 3PZ 0.40484 -0.33880 0.07915 0.16121 -0.05057 10 4XX 0.00956 -0.00685 0.06193 -0.02437 0.02327 11 4YY -0.04818 0.02027 -0.01964 0.00361 -0.07300 12 4ZZ -0.01934 0.04180 -0.02183 0.01188 -0.02840 13 4XY 0.01744 0.10551 0.01397 0.04277 -0.03587 14 4XZ -0.00651 0.01981 -0.02105 -0.00165 -0.01086 15 4YZ -0.01918 -0.00368 -0.01318 -0.00923 -0.00111 16 2 C 1S -0.01968 -0.02113 -0.01057 -0.00500 -0.00187 17 2S 0.24188 0.34869 0.13555 -0.14754 -0.52483 18 2PX -0.34746 -0.51497 0.24953 -0.02117 0.24099 19 2PY -0.39262 -0.23860 -0.17128 0.05946 0.20732 20 2PZ -0.10874 -0.10227 -0.01047 0.02055 0.00790 21 3S 0.08587 -0.38428 -1.00757 0.91825 1.25927 22 3PX 1.35694 1.41742 -1.42452 0.11692 -0.24204 23 3PY 2.08346 0.45449 0.94438 -0.48594 -0.32577 24 3PZ 0.40495 0.33881 0.07940 -0.16114 0.05058 25 4XX -0.00956 -0.00688 -0.06190 -0.02444 0.02325 26 4YY 0.04818 0.02029 0.01963 0.00364 -0.07300 27 4ZZ 0.01933 0.04181 0.02182 0.01190 -0.02839 28 4XY 0.01746 -0.10551 0.01404 -0.04275 0.03586 29 4XZ -0.00651 -0.01981 -0.02105 0.00163 0.01086 30 4YZ 0.01918 -0.00367 0.01319 -0.00922 -0.00111 31 3 C 1S 0.01631 0.01443 0.00497 -0.01901 -0.00209 32 2S 0.31293 -0.09317 0.37506 0.04705 -0.46430 33 2PX 0.39735 -0.06931 0.24135 -0.11818 -0.10475 34 2PY 0.16426 0.28363 -0.54797 -0.12136 0.43807 35 2PZ 0.09717 0.06036 0.05270 -0.02213 0.07704 36 3S -1.61785 -0.32473 -0.23014 -0.31170 0.95357 37 3PX -1.96283 0.33127 -1.51997 0.89287 0.34274 38 3PY -0.79956 -1.09378 1.60061 0.31614 -0.75428 39 3PZ -0.48484 -0.21123 -0.16719 0.25830 -0.16236 40 4XX 0.00189 -0.03643 0.07900 -0.01850 -0.08943 41 4YY 0.05164 0.01153 -0.02709 -0.01662 0.03543 42 4ZZ -0.00869 -0.00966 0.03161 0.02767 -0.02605 43 4XY -0.00399 0.03077 -0.05826 0.01038 0.00669 44 4XZ 0.01639 0.02601 0.03640 -0.04607 0.01640 45 4YZ 0.00583 0.02252 0.00523 -0.03181 0.03005 46 4 C 1S 0.01756 0.00007 -0.00515 0.02093 -0.00742 47 2S -0.15431 -0.15770 0.23613 -0.65331 -0.09224 48 2PX 0.12743 -0.16599 0.15554 -0.29646 -0.29139 49 2PY 0.26969 0.06699 0.12851 0.13529 0.13107 50 2PZ -0.15097 0.15141 0.29397 -0.09537 0.11017 51 3S 0.88293 0.47911 -0.69386 0.73381 0.27281 52 3PX -1.14669 0.23456 -0.75625 0.71497 0.42821 53 3PY -1.75607 -0.07752 -1.04359 -0.01037 -0.10398 54 3PZ 0.30824 -0.16980 -0.37262 -0.02886 -0.14351 55 4XX 0.06177 0.05847 0.02989 -0.05744 0.01414 56 4YY -0.05387 -0.02319 0.02722 -0.11389 -0.00986 57 4ZZ 0.00043 -0.05411 -0.03486 0.07371 -0.03219 58 4XY 0.01334 -0.04806 0.02622 -0.06156 -0.03987 59 4XZ 0.01834 -0.03150 -0.06048 0.01403 -0.02873 60 4YZ -0.03713 -0.00260 0.03381 0.04798 -0.01254 61 5 C 1S -0.01756 0.00007 0.00512 0.02093 -0.00742 62 2S 0.15431 -0.15770 -0.23539 -0.65353 -0.09239 63 2PX -0.12742 -0.16600 -0.15517 -0.29663 -0.29144 64 2PY 0.26967 -0.06698 0.12869 -0.13511 -0.13109 65 2PZ -0.15100 -0.15147 0.29390 0.09573 -0.11019 66 3S -0.88285 0.47914 0.69314 0.73451 0.27315 67 3PX 1.14656 0.23448 0.75522 0.71584 0.42821 68 3PY -1.75608 0.07743 -1.04365 0.00912 0.10397 69 3PZ 0.30838 0.16988 -0.37270 0.02842 0.14353 70 4XX -0.06177 0.05848 -0.02982 -0.05747 0.01414 71 4YY 0.05387 -0.02319 -0.02710 -0.11393 -0.00987 72 4ZZ -0.00043 -0.05412 0.03478 0.07376 -0.03218 73 4XY 0.01335 0.04806 0.02614 0.06157 0.03988 74 4XZ 0.01834 0.03152 -0.06048 -0.01411 0.02874 75 4YZ 0.03713 -0.00259 -0.03386 0.04794 -0.01253 76 6 C 1S -0.01631 0.01443 -0.00495 -0.01901 -0.00209 77 2S -0.31292 -0.09320 -0.37508 0.04662 -0.46417 78 2PX -0.39732 -0.06937 -0.24123 -0.11842 -0.10482 79 2PY 0.16434 -0.28369 -0.54810 0.12074 -0.43807 80 2PZ 0.09717 -0.06039 0.05264 0.02220 -0.07706 81 3S 1.61783 -0.32475 0.23041 -0.31127 0.95287 82 3PX 1.96265 0.33147 1.51892 0.89448 0.34307 83 3PY -0.79989 1.09397 1.60096 -0.31440 0.75434 84 3PZ -0.48479 0.21126 -0.16683 -0.25850 0.16238 85 4XX -0.00189 -0.03645 -0.07898 -0.01859 -0.08944 86 4YY -0.05164 0.01155 0.02712 -0.01659 0.03544 87 4ZZ 0.00869 -0.00966 -0.03164 0.02763 -0.02605 88 4XY -0.00399 -0.03077 -0.05823 -0.01044 -0.00668 89 4XZ 0.01639 -0.02601 0.03636 0.04611 -0.01640 90 4YZ -0.00584 0.02252 -0.00520 -0.03183 0.03005 91 7 H 1S 0.21083 -0.38351 -0.00360 -0.12931 0.27772 92 2S -1.42204 1.44956 0.24165 -0.05551 -0.76903 93 8 H 1S -0.21078 -0.38355 0.00376 -0.12930 0.27769 94 2S 1.42193 1.44968 -0.24157 -0.05579 -0.76907 95 9 H 1S 0.24962 0.20954 -0.21758 -0.19140 0.32585 96 2S -0.36614 -0.79998 1.33409 0.39739 -1.04908 97 10 H 1S 0.17831 -0.20665 -0.28675 0.55767 -0.10406 98 2S -0.35122 0.21741 0.79887 -0.80552 0.09626 99 11 H 1S 0.00369 0.18590 -0.15207 0.32891 0.18552 100 2S 0.03385 -0.58529 0.11711 -0.82956 -0.60187 101 12 H 1S -0.24965 0.20958 0.21781 -0.19115 0.32585 102 2S 0.36628 -0.80017 -1.33459 0.39586 -1.04904 103 13 H 1S -0.00367 0.18584 0.15166 0.32916 0.18540 104 2S -0.03394 -0.58524 -0.11604 -0.82981 -0.60166 105 14 H 1S -0.17830 -0.20670 0.28616 0.55801 -0.10399 106 2S 0.35127 0.21753 -0.79802 -0.80647 0.09615 61 62 63 64 65 V V V V V Eigenvalues -- 0.94477 0.96801 1.04685 1.06101 1.07636 1 1 C 1S -0.00771 0.02574 -0.00521 -0.02233 -0.00527 2 2S -0.14431 0.65574 0.06421 -0.80379 -0.37737 3 2PX 0.10714 -0.34000 0.24167 -0.16375 -0.23211 4 2PY 0.17843 -0.40974 -0.16257 -0.21080 0.03371 5 2PZ 0.00187 -0.01984 -0.00020 0.00125 0.00682 6 3S 0.48085 -1.92735 1.66753 3.41665 -0.12142 7 3PX -0.86598 1.93852 -0.19999 0.83784 1.46354 8 3PY -1.57915 2.97872 1.05520 1.37601 1.93579 9 3PZ -0.12229 0.22688 -0.18857 0.07111 0.17921 10 4XX -0.04624 0.13533 -0.02671 -0.05083 -0.04487 11 4YY 0.00775 -0.01097 0.04321 -0.07443 -0.03568 12 4ZZ 0.00523 -0.02009 -0.01197 0.01438 0.04337 13 4XY -0.01283 0.01388 0.05913 0.11929 -0.02834 14 4XZ 0.00304 -0.01199 0.04055 0.00163 -0.00455 15 4YZ -0.00564 -0.00671 0.02961 -0.02111 0.08652 16 2 C 1S 0.00771 -0.02574 -0.00520 -0.02233 0.00528 17 2S 0.14420 -0.65569 0.06450 -0.80367 0.37765 18 2PX -0.10708 0.34000 0.24179 -0.16365 0.23204 19 2PY 0.17847 -0.40977 0.16261 0.21081 0.03355 20 2PZ 0.00188 -0.01984 0.00021 -0.00124 0.00682 21 3S -0.48073 1.92737 1.66748 3.41680 0.11918 22 3PX 0.86581 -1.93834 -0.20039 0.83717 -1.46363 23 3PY -1.57917 2.97881 -1.05462 -1.37515 1.93696 24 3PZ -0.12232 0.22690 0.18858 -0.07105 0.17913 25 4XX 0.04624 -0.13533 -0.02667 -0.05083 0.04490 26 4YY -0.00776 0.01098 0.04324 -0.07440 0.03570 27 4ZZ -0.00524 0.02009 -0.01200 0.01436 -0.04337 28 4XY -0.01282 0.01389 -0.05913 -0.11930 -0.02827 29 4XZ 0.00304 -0.01199 -0.04053 -0.00164 -0.00453 30 4YZ 0.00564 0.00671 0.02957 -0.02114 -0.08652 31 3 C 1S -0.01014 -0.01534 0.00013 0.02371 0.00375 32 2S 0.35798 -0.69242 0.11485 0.90336 0.31519 33 2PX -0.11852 0.18320 -0.06516 -0.23880 0.11230 34 2PY -0.20715 -0.04813 0.01690 -0.03635 0.39830 35 2PZ -0.03771 -0.00201 0.00206 -0.01069 0.03908 36 3S -1.72825 2.85532 -0.21731 -3.38848 0.86488 37 3PX 0.91903 -1.36076 1.81918 1.68293 -1.52267 38 3PY 0.42087 0.21484 -0.13107 0.15364 -1.80970 39 3PZ 0.15674 -0.18587 -0.32581 0.22820 -0.29131 40 4XX -0.02982 -0.00852 0.00427 -0.00348 0.13081 41 4YY 0.01011 -0.10427 -0.05101 0.11499 -0.05889 42 4ZZ 0.04046 0.02122 0.04375 0.00427 -0.04418 43 4XY -0.00591 -0.04145 -0.03119 0.06406 -0.02135 44 4XZ -0.00383 -0.00581 0.11025 -0.01556 -0.05427 45 4YZ -0.00233 -0.00915 0.06585 0.01716 -0.03514 46 4 C 1S 0.02493 0.00647 0.02484 0.01045 -0.00749 47 2S -0.70059 -0.30515 0.22149 0.34209 -0.11749 48 2PX -0.25988 -0.11816 0.15376 0.03612 -0.12190 49 2PY 0.16698 0.03663 -0.14803 0.00614 0.15313 50 2PZ -0.02827 -0.19765 -0.26149 0.08198 0.03007 51 3S 1.35875 0.80104 -1.62810 -0.95853 1.73558 52 3PX 0.42701 0.20429 -0.20484 0.02751 -0.44520 53 3PY -0.05356 -0.24003 1.22517 0.08240 -0.03069 54 3PZ 0.02424 0.41692 1.65364 -0.37719 -0.32455 55 4XX -0.05733 -0.04402 0.04663 0.05994 -0.00741 56 4YY -0.03159 -0.02311 -0.00635 0.02243 0.05299 57 4ZZ 0.01936 0.02966 -0.00709 -0.01964 -0.03490 58 4XY -0.03106 -0.00536 0.00666 -0.01916 0.05296 59 4XZ -0.06009 -0.02364 -0.17883 0.04081 0.05433 60 4YZ 0.03074 -0.00211 0.01926 -0.00733 0.10181 61 5 C 1S -0.02494 -0.00647 0.02485 0.01045 0.00747 62 2S 0.70060 0.30517 0.22158 0.34213 0.11726 63 2PX 0.25984 0.11820 0.15382 0.03616 0.12182 64 2PY 0.16694 0.03666 0.14812 -0.00608 0.15304 65 2PZ -0.02830 -0.19762 0.26152 -0.08199 0.02995 66 3S -1.35863 -0.80121 -1.62914 -0.95914 -1.73439 67 3PX -0.42698 -0.20440 -0.20452 0.02776 0.44532 68 3PY -0.05343 -0.24017 -1.22513 -0.08257 -0.03002 69 3PZ 0.02432 0.41682 -1.65386 0.37716 -0.32367 70 4XX 0.05733 0.04402 0.04662 0.05995 0.00736 71 4YY 0.03160 0.02311 -0.00638 0.02241 -0.05301 72 4ZZ -0.01938 -0.02966 -0.00706 -0.01963 0.03491 73 4XY -0.03105 -0.00537 -0.00664 0.01918 0.05295 74 4XZ -0.06010 -0.02362 0.17886 -0.04079 0.05424 75 4YZ -0.03075 0.00211 0.01919 -0.00736 -0.10183 76 6 C 1S 0.01014 0.01534 0.00013 0.02371 -0.00377 77 2S -0.35810 0.69247 0.11455 0.90325 -0.31561 78 2PX 0.11849 -0.18320 -0.06522 -0.23885 -0.11215 79 2PY -0.20728 -0.04808 -0.01671 0.03650 0.39829 80 2PZ -0.03774 -0.00199 -0.00205 0.01073 0.03910 81 3S 1.72851 -2.85539 -0.21701 -3.38881 -0.86344 82 3PX -0.91911 1.36086 1.81977 1.68362 1.52089 83 3PY 0.42115 0.21474 0.12990 -0.15441 -1.80987 84 3PZ 0.15683 -0.18594 0.32567 -0.22844 -0.29153 85 4XX 0.02980 0.00853 0.00421 -0.00353 -0.13082 86 4YY -0.01009 0.10427 -0.05100 0.11502 0.05887 87 4ZZ -0.04048 -0.02122 0.04378 0.00428 0.04415 88 4XY -0.00592 -0.04144 0.03117 -0.06406 -0.02132 89 4XZ -0.00382 -0.00581 -0.11029 0.01555 -0.05421 90 4YZ 0.00233 0.00915 0.06587 0.01719 0.03512 91 7 H 1S -0.06414 0.07261 -0.18289 -0.20165 0.10275 92 2S -0.02632 0.42234 -0.39036 -0.22561 0.14481 93 8 H 1S 0.06422 -0.07262 -0.18287 -0.20167 -0.10259 94 2S 0.02618 -0.42235 -0.39038 -0.22565 -0.14452 95 9 H 1S -0.14585 -0.09876 -0.09302 0.26367 -0.49005 96 2S 0.64138 -0.12288 0.06851 0.48463 -0.72549 97 10 H 1S 0.35475 0.17845 -0.19171 0.01551 0.04774 98 2S -0.65109 -0.65599 -0.23379 0.41204 0.05541 99 11 H 1S -0.55286 -0.15782 0.53925 -0.06222 0.00717 100 2S 0.99463 0.23706 0.52917 0.07905 0.17408 101 12 H 1S 0.14595 0.09870 -0.09275 0.26386 0.49001 102 2S -0.64169 0.12298 0.06880 0.48489 0.72529 103 13 H 1S 0.55283 0.15787 0.53928 -0.06221 -0.00744 104 2S -0.99469 -0.23696 0.52906 0.07900 -0.17441 105 14 H 1S -0.35480 -0.17844 -0.19174 0.01549 -0.04762 106 2S 0.65117 0.65598 -0.23387 0.41206 -0.05540 66 67 68 69 70 V V V V V Eigenvalues -- 1.16827 1.23548 1.34780 1.36549 1.41147 1 1 C 1S 0.03091 0.00314 -0.01580 0.01040 0.02939 2 2S 0.92431 0.22404 -0.25919 0.43143 0.57217 3 2PX -0.01155 0.23246 -0.00809 0.11069 0.17459 4 2PY 0.07055 -0.18290 -0.04183 -0.21957 -0.01379 5 2PZ 0.01734 -0.04574 -0.03565 -0.03177 -0.00810 6 3S -3.43575 -0.14390 2.21554 -0.86812 -3.22809 7 3PX 0.65222 -1.08666 1.05829 -1.38743 -3.18790 8 3PY -0.47422 0.68975 -0.47153 0.91563 1.08573 9 3PZ -0.05766 0.22455 -0.07755 0.37442 0.31345 10 4XX 0.08111 0.00596 0.03547 -0.08260 -0.01782 11 4YY 0.01230 0.09273 -0.05853 0.09752 -0.01709 12 4ZZ 0.01162 -0.08752 0.01499 0.02606 0.03575 13 4XY -0.07521 0.00689 0.00611 -0.00085 0.06740 14 4XZ -0.05353 0.02774 0.24552 -0.00535 -0.10696 15 4YZ 0.08899 0.02260 0.30726 -0.01623 0.14022 16 2 C 1S -0.03091 0.00315 0.01579 0.01040 -0.02939 17 2S -0.92425 0.22421 0.25910 0.43139 -0.57238 18 2PX 0.01159 0.23247 0.00808 0.11063 -0.17467 19 2PY 0.07059 0.18286 -0.04187 0.21953 -0.01390 20 2PZ 0.01737 0.04575 -0.03565 0.03178 -0.00815 21 3S 3.43579 -0.14466 -2.21530 -0.86807 3.22828 22 3PX -0.65245 -1.08679 -1.05808 -1.38648 3.18875 23 3PY -0.47436 -0.68960 -0.47130 -0.91527 1.08610 24 3PZ -0.05776 -0.22453 -0.07744 -0.37429 0.31366 25 4XX -0.08112 0.00597 -0.03543 -0.08258 0.01786 26 4YY -0.01228 0.09274 0.05851 0.09755 0.01703 27 4ZZ -0.01163 -0.08752 -0.01502 0.02602 -0.03574 28 4XY -0.07521 -0.00687 0.00611 0.00092 0.06740 29 4XZ -0.05356 -0.02777 0.24547 0.00525 -0.10689 30 4YZ -0.08898 0.02261 -0.30728 -0.01642 -0.14020 31 3 C 1S 0.01776 0.01843 -0.00229 -0.04516 0.00904 32 2S 0.76453 0.06712 -0.22323 -0.76960 0.15244 33 2PX -0.17625 0.05245 -0.02175 -0.00504 0.18674 34 2PY 0.13045 -0.08256 -0.14539 -0.13775 -0.05385 35 2PZ -0.00269 -0.01164 -0.06746 0.01340 0.03260 36 3S -2.04032 -0.68821 0.83222 3.31395 -2.55478 37 3PX 1.01716 -0.61044 -0.66114 1.00262 0.17467 38 3PY -0.02049 0.91170 1.25505 2.36805 -1.21006 39 3PZ 0.07194 0.06790 -0.06897 0.47662 -0.09211 40 4XX 0.02974 -0.02002 0.01534 -0.06363 0.00973 41 4YY 0.07544 0.11250 0.01242 -0.00265 0.02491 42 4ZZ -0.01886 -0.08934 -0.03480 0.01901 -0.02516 43 4XY 0.05232 -0.03854 -0.01506 -0.00013 0.09703 44 4XZ -0.01917 0.00275 -0.29918 -0.13102 -0.13680 45 4YZ -0.00827 -0.04904 0.14823 -0.09080 -0.20360 46 4 C 1S 0.02573 -0.06242 -0.02573 0.05431 0.05718 47 2S 0.19144 -1.11082 -0.36916 0.86119 0.74109 48 2PX 0.07915 0.20700 0.08534 0.10605 -0.05885 49 2PY 0.01046 -0.03028 0.03171 0.14099 -0.06170 50 2PZ 0.04062 0.03386 0.01442 0.04994 -0.03986 51 3S -0.91754 2.38702 0.56642 -3.24483 -1.88184 52 3PX -0.30362 -0.31557 -0.16642 1.05652 -0.51659 53 3PY -0.14831 -0.58076 -0.52452 0.27445 -0.68182 54 3PZ -0.05208 0.04994 0.16144 -0.20871 0.11423 55 4XX 0.04333 -0.03843 -0.06756 0.04721 -0.00349 56 4YY 0.00736 -0.08711 0.03673 0.03334 0.09771 57 4ZZ -0.00218 -0.04847 -0.02869 0.02925 0.01131 58 4XY -0.01104 -0.01990 -0.05054 -0.23733 -0.02438 59 4XZ 0.01350 0.03499 0.08041 0.14495 0.14888 60 4YZ 0.03142 0.00349 0.14601 -0.04246 0.21713 61 5 C 1S -0.02573 -0.06243 0.02572 0.05428 -0.05721 62 2S -0.19149 -1.11088 0.36900 0.86081 -0.74156 63 2PX -0.07911 0.20699 -0.08536 0.10601 0.05878 64 2PY 0.01046 0.03025 0.03175 -0.14105 -0.06166 65 2PZ 0.04062 -0.03390 0.01442 -0.05001 -0.03985 66 3S 0.91751 2.38728 -0.56575 -3.24334 1.88369 67 3PX 0.30363 -0.31551 0.16615 1.05680 0.51597 68 3PY -0.14833 0.58072 -0.52446 -0.27503 -0.68159 69 3PZ -0.05215 -0.04980 0.16138 0.20907 0.11429 70 4XX -0.04333 -0.03841 0.06756 0.04728 0.00343 71 4YY -0.00737 -0.08712 -0.03674 0.03325 -0.09772 72 4ZZ 0.00218 -0.04848 0.02866 0.02923 -0.01129 73 4XY -0.01102 0.01990 -0.05055 0.23731 -0.02456 74 4XZ 0.01349 -0.03499 0.08039 -0.14488 0.14897 75 4YZ -0.03142 0.00348 -0.14602 -0.04257 -0.21710 76 6 C 1S -0.01776 0.01844 0.00230 -0.04516 -0.00902 77 2S -0.76457 0.06726 0.22341 -0.76944 -0.15211 78 2PX 0.17625 0.05243 0.02175 -0.00512 -0.18676 79 2PY 0.13044 0.08254 -0.14541 0.13765 -0.05391 80 2PZ -0.00271 0.01166 -0.06749 -0.01338 0.03264 81 3S 2.04044 -0.68879 -0.83294 3.31412 2.55314 82 3PX -1.01705 -0.61031 0.66103 1.00254 -0.17548 83 3PY -0.02064 -0.91151 1.25548 -2.36804 -1.20885 84 3PZ 0.07195 -0.06798 -0.06884 -0.47668 -0.09184 85 4XX -0.02975 -0.02002 -0.01534 -0.06363 -0.00967 86 4YY -0.07542 0.11250 -0.01238 -0.00266 -0.02495 87 4ZZ 0.01885 -0.08934 0.03478 0.01902 0.02516 88 4XY 0.05232 0.03854 -0.01509 0.00017 0.09703 89 4XZ -0.01919 -0.00275 -0.29922 0.13092 -0.13683 90 4YZ 0.00824 -0.04900 -0.14825 -0.09067 0.20375 91 7 H 1S 0.52921 -0.26176 0.09851 -0.28773 -0.49768 92 2S 0.71508 -0.63729 0.19170 -0.50680 -0.92147 93 8 H 1S -0.52927 -0.26172 -0.09845 -0.28749 0.49786 94 2S -0.71519 -0.63719 -0.19164 -0.50640 0.92183 95 9 H 1S 0.20430 0.33823 0.19429 0.27057 -0.08089 96 2S 0.24003 0.29801 0.38799 0.55641 -0.18771 97 10 H 1S 0.08381 -0.28923 -0.14964 0.19942 0.23087 98 2S 0.20547 -0.39610 -0.14718 0.32754 0.20117 99 11 H 1S -0.09312 -0.28430 0.05478 0.06367 -0.18174 100 2S -0.09355 -0.26989 0.13538 0.09673 -0.30969 101 12 H 1S -0.20424 0.33825 -0.19434 0.27056 0.08076 102 2S -0.24000 0.29805 -0.38810 0.55636 0.18741 103 13 H 1S 0.09311 -0.28428 -0.05481 0.06380 0.18168 104 2S 0.09356 -0.26981 -0.13538 0.09702 0.30957 105 14 H 1S -0.08383 -0.28922 0.14957 0.19932 -0.23095 106 2S -0.20551 -0.39606 0.14712 0.32755 -0.20132 71 72 73 74 75 V V V V V Eigenvalues -- 1.49502 1.51541 1.58318 1.62077 1.72415 1 1 C 1S -0.02988 -0.00100 0.02839 -0.01446 -0.00220 2 2S -0.54989 -0.05003 0.41458 -0.17189 0.17772 3 2PX -0.05683 -0.06050 0.05052 0.08965 -0.06194 4 2PY -0.02552 0.00523 0.02358 0.14212 -0.16952 5 2PZ 0.11442 -0.11738 -0.00980 0.01635 -0.00089 6 3S 3.25949 0.04848 -3.34517 1.25039 -0.19400 7 3PX 1.65923 0.08032 -2.54647 0.93022 0.09013 8 3PY -1.14958 0.02918 0.58755 -0.35894 0.14556 9 3PZ -0.21437 0.00670 0.27203 -0.19542 -0.02644 10 4XX -0.04758 0.09201 0.01998 -0.00751 0.15963 11 4YY -0.07987 -0.03427 -0.04593 0.00859 -0.31691 12 4ZZ 0.12356 -0.04644 0.00754 -0.05604 0.17276 13 4XY 0.06261 -0.04598 0.00093 0.05744 0.10389 14 4XZ -0.36345 0.39373 0.13426 0.01734 -0.03166 15 4YZ 0.39230 0.02064 0.23101 -0.04111 -0.04980 16 2 C 1S 0.02988 -0.00102 -0.02840 -0.01444 -0.00221 17 2S 0.54978 -0.05029 -0.41459 -0.17168 0.17757 18 2PX 0.05672 -0.06055 -0.05050 0.08966 -0.06196 19 2PY -0.02557 -0.00521 0.02357 -0.14212 0.16952 20 2PZ 0.11451 0.11729 -0.00976 -0.01633 0.00090 21 3S -3.25943 0.04980 3.34548 1.24900 -0.19309 22 3PX -1.65897 0.08114 2.54666 0.92942 0.09073 23 3PY -1.14924 -0.02839 0.58731 0.35848 -0.14521 24 3PZ -0.21428 -0.00659 0.27198 0.19527 0.02650 25 4XX 0.04768 0.09198 -0.01993 -0.00751 0.15961 26 4YY 0.07981 -0.03436 0.04591 0.00860 -0.31690 27 4ZZ -0.12359 -0.04632 -0.00758 -0.05606 0.17277 28 4XY 0.06267 0.04593 0.00093 -0.05744 -0.10392 29 4XZ -0.36379 -0.39351 0.13409 -0.01745 0.03163 30 4YZ -0.39226 0.02108 -0.23101 -0.04108 -0.04982 31 3 C 1S -0.01822 -0.00276 0.01037 0.00918 0.00034 32 2S -0.35258 -0.01932 0.27610 0.34355 0.23273 33 2PX -0.05966 -0.01589 0.14206 0.07299 0.17072 34 2PY -0.05752 -0.02156 0.11049 0.18635 0.01259 35 2PZ 0.00561 0.11457 -0.07041 0.05179 0.00315 36 3S 2.31994 0.07715 -2.05859 -1.21812 -0.46961 37 3PX 0.10657 0.08142 0.93101 0.43985 -0.42120 38 3PY 1.38299 0.10452 -1.74957 -2.18081 -0.11241 39 3PZ 0.01533 0.00943 -0.07132 -0.38764 -0.07177 40 4XX -0.04770 -0.05459 -0.02215 0.07369 -0.14218 41 4YY 0.03481 0.06269 -0.06759 0.07562 -0.01422 42 4ZZ 0.01496 -0.01033 0.08828 -0.17706 0.15442 43 4XY -0.04096 -0.00650 0.02467 0.05396 -0.31624 44 4XZ 0.07764 0.26422 0.03658 -0.10708 -0.06254 45 4YZ -0.13905 -0.38326 0.30525 -0.17540 -0.01783 46 4 C 1S 0.00918 0.01132 0.03784 -0.01012 -0.01156 47 2S 0.04260 0.14231 0.58171 -0.16050 -0.14425 48 2PX 0.09424 -0.04758 -0.13547 0.06041 -0.12298 49 2PY -0.03386 -0.00393 -0.02206 -0.17561 -0.23373 50 2PZ -0.08105 0.02725 0.01344 -0.06829 -0.01550 51 3S -1.13676 -0.38164 -1.06646 0.50768 0.50968 52 3PX 0.30672 0.11389 0.15348 -0.64092 -0.06756 53 3PY 0.05407 0.00848 0.15372 0.74771 0.16069 54 3PZ 0.42719 -0.26599 -0.07040 0.91682 0.18148 55 4XX 0.00030 -0.04728 0.15988 0.19500 -0.28656 56 4YY -0.05177 0.05135 -0.12622 0.00021 0.26475 57 4ZZ 0.05251 -0.00195 0.01374 -0.21271 0.04597 58 4XY -0.01428 0.04058 0.00683 -0.34207 -0.17513 59 4XZ -0.10685 -0.00383 -0.18013 0.27883 -0.00435 60 4YZ -0.12132 -0.08706 -0.30133 0.07264 -0.01427 61 5 C 1S -0.00918 0.01131 -0.03784 -0.01015 -0.01154 62 2S -0.04259 0.14222 -0.58171 -0.16080 -0.14396 63 2PX -0.09433 -0.04754 0.13547 0.06039 -0.12295 64 2PY -0.03382 0.00397 -0.02203 0.17560 0.23376 65 2PZ -0.08106 -0.02721 0.01343 0.06829 0.01550 66 3S 1.13695 -0.38181 1.06644 0.50925 0.50836 67 3PX -0.30682 0.11413 -0.15351 -0.64117 -0.06739 68 3PY 0.05415 -0.00876 0.15362 -0.74790 -0.16051 69 3PZ 0.42737 0.26574 -0.07040 -0.91671 -0.18164 70 4XX -0.00038 -0.04721 -0.15984 0.19509 -0.28653 71 4YY 0.05183 0.05124 0.12623 0.00013 0.26470 72 4ZZ -0.05250 -0.00192 -0.01379 -0.21274 0.04599 73 4XY -0.01443 -0.04054 0.00694 0.34204 0.17522 74 4XZ -0.10675 0.00399 -0.18019 -0.27874 0.00434 75 4YZ 0.12126 -0.08732 0.30132 0.07262 -0.01430 76 6 C 1S 0.01823 -0.00277 -0.01037 0.00919 0.00033 77 2S 0.35270 -0.01942 -0.27605 0.34372 0.23264 78 2PX 0.05963 -0.01593 -0.14204 0.07299 0.17072 79 2PY -0.05754 0.02158 0.11050 -0.18635 -0.01261 80 2PZ 0.00552 -0.11454 -0.07045 -0.05177 -0.00315 81 3S -2.32036 0.07803 2.05832 -1.21944 -0.46865 82 3PX -0.10664 0.08176 -0.93098 0.43997 -0.42106 83 3PY 1.38336 -0.10508 -1.74927 2.18145 0.11203 84 3PZ 0.01540 -0.00941 -0.07129 0.38774 0.07174 85 4XX 0.04766 -0.05466 0.02210 0.07367 -0.14216 86 4YY -0.03477 0.06272 0.06766 0.07561 -0.01424 87 4ZZ -0.01497 -0.01029 -0.08831 -0.17704 0.15443 88 4XY -0.04095 0.00653 0.02467 -0.05395 0.31626 89 4XZ 0.07741 -0.26432 0.03647 0.10708 0.06256 90 4YZ 0.13879 -0.38319 -0.30544 -0.17528 -0.01784 91 7 H 1S 0.15639 -0.01477 -0.29300 0.19440 -0.01448 92 2S 0.38462 0.04304 -0.63033 0.22404 0.06156 93 8 H 1S -0.15635 -0.01464 0.29299 0.19433 -0.01441 94 2S -0.38444 0.04330 0.63034 0.22385 0.06173 95 9 H 1S 0.07544 0.01406 -0.21695 -0.39252 -0.01656 96 2S 0.27896 0.04037 -0.50085 -0.80102 0.06013 97 10 H 1S -0.01818 0.11387 0.13979 -0.20529 -0.10893 98 2S -0.19543 0.12012 0.20079 -0.22939 -0.09062 99 11 H 1S -0.05593 0.03478 -0.10711 0.14511 -0.02493 100 2S -0.19489 -0.03336 -0.04695 0.38813 0.05262 101 12 H 1S -0.07548 0.01408 0.21691 -0.39255 -0.01658 102 2S -0.27906 0.04049 0.50079 -0.80115 0.06019 103 13 H 1S 0.05597 0.03479 0.10712 0.14523 -0.02503 104 2S 0.19486 -0.03343 0.04697 0.38823 0.05252 105 14 H 1S 0.01826 0.11380 -0.13979 -0.20537 -0.10888 106 2S 0.19548 0.11997 -0.20077 -0.22943 -0.09058 76 77 78 79 80 V V V V V Eigenvalues -- 1.75276 1.85142 1.87242 1.87530 1.93258 1 1 C 1S -0.04167 -0.01186 0.02433 0.01326 0.01199 2 2S -0.80193 0.03698 0.15601 0.30598 -0.08919 3 2PX -0.14852 -0.00354 -0.11953 0.18070 0.07426 4 2PY 0.00688 0.05465 -0.08275 0.01072 0.06103 5 2PZ -0.04285 -0.02585 0.00950 -0.03226 -0.01447 6 3S 5.11025 0.33186 -2.50568 -0.43612 -0.35547 7 3PX 3.41958 -0.02603 -0.98750 0.14146 0.08326 8 3PY -1.84149 0.05610 1.03855 -0.28019 -0.22978 9 3PZ -0.31152 0.07703 0.16925 -0.07279 -0.06893 10 4XX 0.03248 0.16657 -0.02095 -0.18430 -0.33374 11 4YY 0.00439 -0.05910 -0.08627 -0.17243 0.17013 12 4ZZ 0.00984 -0.10409 0.02406 0.45924 0.14035 13 4XY -0.03589 -0.18304 0.08138 0.04977 0.31129 14 4XZ 0.17281 -0.05253 -0.00030 0.09812 0.00019 15 4YZ -0.10464 0.16337 -0.02745 -0.01787 0.14332 16 2 C 1S 0.04167 -0.01185 -0.02434 0.01325 0.01199 17 2S 0.80195 0.03713 -0.15623 0.30596 -0.08917 18 2PX 0.14848 -0.00348 0.11942 0.18079 0.07425 19 2PY 0.00693 -0.05469 -0.08275 -0.01079 -0.06105 20 2PZ -0.04286 0.02584 0.00947 0.03226 0.01447 21 3S -5.11045 0.33115 2.50584 -0.43504 -0.35579 22 3PX -3.41979 -0.02673 0.98752 0.14177 0.08310 23 3PY -1.84128 -0.05625 1.03835 0.28066 0.22963 24 3PZ -0.31151 -0.07709 0.16918 0.07287 0.06893 25 4XX -0.03248 0.16661 0.02101 -0.18429 -0.33378 26 4YY -0.00444 -0.05912 0.08642 -0.17237 0.17015 27 4ZZ -0.00979 -0.10411 -0.02433 0.45921 0.14036 28 4XY -0.03592 0.18306 0.08134 -0.04972 -0.31125 29 4XZ 0.17286 0.05254 -0.00032 -0.09812 -0.00014 30 4YZ 0.10457 0.16341 0.02744 -0.01785 0.14330 31 3 C 1S -0.04539 -0.01041 0.01582 0.02832 0.00256 32 2S -0.57829 0.04788 0.02421 0.25557 -0.06618 33 2PX -0.04026 -0.00758 -0.05271 -0.00691 0.11645 34 2PY 0.02611 -0.03475 -0.12614 0.02718 0.04461 35 2PZ 0.00461 -0.02916 0.01063 0.01037 0.00046 36 3S 5.25082 0.00090 -1.63661 -0.90973 0.00972 37 3PX 0.56556 0.16575 0.17144 -0.47777 -0.26915 38 3PY 2.55095 -0.35686 -1.53735 -0.50172 0.19564 39 3PZ 0.13090 0.27054 -0.21569 -0.10844 0.17725 40 4XX -0.03499 -0.21954 -0.07157 -0.18142 0.11866 41 4YY 0.05401 0.24491 0.33889 -0.02963 -0.26348 42 4ZZ 0.01160 -0.03266 -0.25910 0.28505 0.15064 43 4XY 0.00661 -0.02748 0.26529 0.11351 -0.00770 44 4XZ -0.08430 0.27278 -0.06518 0.05723 0.20752 45 4YZ -0.08826 0.29856 -0.05964 -0.01603 0.07772 46 4 C 1S 0.12574 -0.00037 -0.02674 -0.03853 0.02363 47 2S 1.42480 0.02624 -0.60352 -0.13678 -0.29754 48 2PX 0.07567 0.00331 0.08752 0.03325 0.07741 49 2PY -0.05326 -0.06393 -0.04942 0.07042 -0.08581 50 2PZ -0.00674 0.03687 0.03865 -0.04053 0.07967 51 3S -6.96957 -0.19716 2.45582 1.10141 0.11174 52 3PX 0.87634 0.06651 -0.94924 -0.37511 0.00249 53 3PY -1.02319 0.04359 0.74603 -0.34923 -0.04033 54 3PZ 0.83586 -0.91145 -0.14314 -0.03590 -0.70887 55 4XX 0.02217 0.19640 0.34802 0.20015 0.01264 56 4YY -0.08611 -0.06406 -0.14333 -0.39292 0.22306 57 4ZZ 0.09639 -0.14158 -0.17522 0.20955 -0.17357 58 4XY -0.09966 -0.24003 -0.18551 -0.10065 -0.09912 59 4XZ 0.11873 -0.02300 0.22216 -0.01178 0.06250 60 4YZ -0.09874 -0.22985 -0.22111 0.04293 -0.24233 61 5 C 1S -0.12574 -0.00039 0.02676 -0.03852 0.02363 62 2S -1.42481 0.02609 0.60358 -0.13647 -0.29757 63 2PX -0.07571 0.00327 -0.08754 0.03319 0.07743 64 2PY -0.05323 0.06390 -0.04938 -0.07045 0.08581 65 2PZ -0.00674 -0.03686 0.03862 0.04055 -0.07967 66 3S 6.96957 -0.19623 -2.45644 1.10029 0.11180 67 3PX -0.87643 0.06651 0.94954 -0.37456 0.00244 68 3PY -1.02308 -0.04364 0.74575 0.34967 0.04027 69 3PZ 0.83574 0.91160 -0.14328 0.03588 0.70894 70 4XX -0.02233 0.19635 -0.34826 0.19996 0.01270 71 4YY 0.08621 -0.06405 0.14364 -0.39284 0.22304 72 4ZZ -0.09633 -0.14154 0.17514 0.20964 -0.17361 73 4XY -0.09977 0.23992 -0.18558 0.10048 0.09916 74 4XZ 0.11880 0.02310 0.22212 0.01194 -0.06257 75 4YZ 0.09875 -0.22979 0.22111 0.04309 -0.24229 76 6 C 1S 0.04539 -0.01040 -0.01583 0.02831 0.00256 77 2S 0.57831 0.04805 -0.02438 0.25561 -0.06621 78 2PX 0.04027 -0.00755 0.05273 -0.00688 0.11643 79 2PY 0.02611 0.03470 -0.12614 -0.02726 -0.04459 80 2PZ 0.00462 0.02917 0.01062 -0.01035 -0.00046 81 3S -5.25073 -0.00008 1.63712 -0.90912 0.00960 82 3PX -0.56550 0.16567 -0.17134 -0.47785 -0.26909 83 3PY 2.55079 0.35716 -1.53780 0.50104 -0.19548 84 3PZ 0.13084 -0.27052 -0.21573 0.10829 -0.17730 85 4XX 0.03502 -0.21948 0.07179 -0.18140 0.11867 86 4YY -0.05408 0.24477 -0.33901 -0.02983 -0.26345 87 4ZZ -0.01155 -0.03259 0.25895 0.28522 0.15059 88 4XY 0.00666 0.02758 0.26532 -0.11333 0.00763 89 4XZ -0.08421 -0.27279 -0.06510 -0.05728 -0.20753 90 4YZ 0.08828 0.29860 0.05955 -0.01593 0.07779 91 7 H 1S 0.36868 -0.25591 -0.01225 0.26208 0.40015 92 2S 0.93937 -0.01712 -0.31261 0.13471 0.01081 93 8 H 1S -0.36868 -0.25603 0.01220 0.26206 0.40013 94 2S -0.93937 -0.01728 0.31253 0.13482 0.01075 95 9 H 1S 0.02836 -0.32090 -0.43745 -0.00642 0.24245 96 2S 0.39059 -0.08791 -0.34998 -0.09806 0.06605 97 10 H 1S 0.29929 0.27610 -0.12713 -0.21896 0.26660 98 2S 0.15485 0.27770 -0.04658 -0.02415 0.13263 99 11 H 1S -0.57302 -0.21372 -0.01886 -0.24836 -0.03016 100 2S -0.48341 -0.14746 -0.03878 0.02885 -0.15394 101 12 H 1S -0.02827 -0.32078 0.43757 -0.00617 0.24240 102 2S -0.39051 -0.08796 0.35010 -0.09789 0.06602 103 13 H 1S 0.57307 -0.21361 0.01906 -0.24830 -0.03017 104 2S 0.48341 -0.14734 0.03878 0.02890 -0.15392 105 14 H 1S -0.29932 0.27606 0.12720 -0.21888 0.26663 106 2S -0.15489 0.27769 0.04656 -0.02412 0.13266 81 82 83 84 85 V V V V V Eigenvalues -- 1.96225 2.00911 2.04285 2.06400 2.16609 1 1 C 1S 0.00076 -0.01391 -0.00306 -0.00727 -0.02847 2 2S 0.26302 0.07655 -0.11024 -0.33724 -0.50306 3 2PX 0.08392 0.01154 0.03104 -0.09793 -0.27748 4 2PY -0.22212 -0.13164 -0.04005 0.14502 -0.05937 5 2PZ -0.03968 -0.02089 -0.00264 -0.00338 -0.02064 6 3S -1.17198 -0.36139 1.47977 0.29102 1.11627 7 3PX -0.36558 0.06331 1.14947 0.22263 0.68637 8 3PY 0.43837 0.16309 -0.24636 -0.16041 -0.48563 9 3PZ 0.07732 0.01368 -0.16724 -0.04188 -0.17277 10 4XX -0.26013 0.21728 -0.12580 -0.03100 0.20396 11 4YY 0.19474 -0.23111 -0.02430 0.22101 -0.01421 12 4ZZ 0.06020 -0.05703 0.18449 -0.22673 -0.27777 13 4XY 0.13046 0.45937 0.10583 -0.03372 0.08285 14 4XZ 0.06232 0.06916 -0.08771 0.09033 -0.26103 15 4YZ -0.02586 0.08497 -0.01768 0.28808 -0.08768 16 2 C 1S -0.00076 -0.01391 0.00307 -0.00726 0.02847 17 2S -0.26301 0.07662 0.11033 -0.33718 0.50294 18 2PX -0.08395 0.01157 -0.03102 -0.09798 0.27746 19 2PY -0.22210 0.13162 -0.04002 -0.14500 -0.05945 20 2PZ -0.03968 0.02089 -0.00263 0.00338 -0.02066 21 3S 1.17194 -0.36176 -1.48005 0.29005 -1.11613 22 3PX 0.36561 0.06306 -1.14962 0.22202 -0.68625 23 3PY 0.43836 -0.16318 -0.24626 0.16012 -0.48548 24 3PZ 0.07725 -0.01371 -0.16726 0.04181 -0.17272 25 4XX 0.26016 0.21721 0.12574 -0.03096 -0.20399 26 4YY -0.19476 -0.23105 0.02426 0.22101 0.01429 27 4ZZ -0.06021 -0.05702 -0.18437 -0.22680 0.27771 28 4XY 0.13044 -0.45939 0.10580 0.03376 0.08284 29 4XZ 0.06227 -0.06918 -0.08771 -0.09029 -0.26100 30 4YZ 0.02581 0.08499 0.01761 0.28809 0.08770 31 3 C 1S 0.00442 -0.01170 -0.02947 -0.00753 0.02855 32 2S 0.32680 -0.54647 -0.46291 0.15386 0.33521 33 2PX 0.11725 0.16664 -0.04592 0.11781 -0.03452 34 2PY 0.00647 -0.26884 -0.12506 0.09942 0.15167 35 2PZ 0.01923 0.00847 -0.03996 0.07248 0.03744 36 3S -0.86873 0.74314 2.47113 -0.13505 -0.09114 37 3PX -0.25850 -0.22796 0.12812 -0.01733 0.11042 38 3PY -0.88568 0.50221 1.16041 0.02973 -0.18065 39 3PZ -0.10635 0.13212 0.39369 0.07701 0.15605 40 4XX -0.31501 0.07712 -0.04376 0.00452 -0.25590 41 4YY 0.32763 0.06795 0.22067 -0.13357 -0.07820 42 4ZZ 0.00447 -0.26380 -0.15562 0.13173 0.44765 43 4XY -0.28561 -0.13912 -0.02288 -0.09975 0.20602 44 4XZ -0.13400 0.08153 0.25020 0.14232 -0.18004 45 4YZ -0.06950 0.10955 0.40067 0.13595 0.18860 46 4 C 1S -0.03859 0.00084 0.04919 -0.00158 0.00554 47 2S 0.06164 0.24562 0.45803 0.24467 0.02984 48 2PX -0.21192 -0.00023 0.05325 -0.02683 -0.03461 49 2PY -0.09321 0.16797 -0.03952 0.09942 -0.08555 50 2PZ -0.01303 0.00995 -0.04392 -0.00705 0.01024 51 3S 1.23500 -0.35919 -2.54685 -0.15923 -0.09658 52 3PX 0.03786 0.19794 0.73836 0.30710 0.07853 53 3PY 0.39683 -0.30190 -0.35870 -0.12408 -0.09966 54 3PZ -0.18009 -0.36101 -0.14567 -0.00427 -0.15830 55 4XX -0.14728 0.20970 0.10804 -0.24244 0.09515 56 4YY 0.04564 -0.20368 0.11950 -0.05583 -0.09172 57 4ZZ 0.10318 -0.01552 -0.24961 0.29651 0.01124 58 4XY -0.23919 0.07696 -0.03923 -0.22871 -0.27489 59 4XZ -0.15614 0.03918 -0.01915 0.10501 -0.03442 60 4YZ -0.02799 0.14889 0.34995 0.40088 0.17021 61 5 C 1S 0.03860 0.00083 -0.04918 -0.00160 -0.00554 62 2S -0.06163 0.24559 -0.45813 0.24444 -0.02977 63 2PX 0.21191 -0.00025 -0.05322 -0.02687 0.03458 64 2PY -0.09322 -0.16798 -0.03949 -0.09942 -0.08556 65 2PZ -0.01302 -0.00995 -0.04394 0.00703 0.01025 66 3S -1.23499 -0.35895 2.54690 -0.15787 0.09663 67 3PX -0.03781 0.19790 -0.73845 0.30673 -0.07850 68 3PY 0.39681 0.30185 -0.35864 0.12382 -0.09962 69 3PZ -0.18014 0.36103 -0.14565 0.00436 -0.15834 70 4XX 0.14723 0.20969 -0.10800 -0.24241 -0.09523 71 4YY -0.04559 -0.20366 -0.11944 -0.05590 0.09169 72 4ZZ -0.10316 -0.01552 0.24953 0.29656 -0.01113 73 4XY -0.23918 -0.07703 -0.03928 0.22876 -0.27479 74 4XZ -0.15615 -0.03916 -0.01916 -0.10504 -0.03437 75 4YZ 0.02804 0.14888 -0.35004 0.40081 -0.17025 76 6 C 1S -0.00442 -0.01170 0.02948 -0.00751 -0.02855 77 2S -0.32679 -0.54643 0.46285 0.15408 -0.33513 78 2PX -0.11724 0.16667 0.04587 0.11782 0.03462 79 2PY 0.00647 0.26882 -0.12506 -0.09946 0.15164 80 2PZ 0.01922 -0.00848 -0.03995 -0.07250 0.03742 81 3S 0.86873 0.74280 -2.47092 -0.13633 0.09094 82 3PX 0.25840 -0.22798 -0.12812 -0.01739 -0.11048 83 3PY -0.88570 -0.50203 1.16032 -0.02900 -0.18050 84 3PZ -0.10637 -0.13208 0.39363 -0.07691 0.15610 85 4XX 0.31498 0.07716 0.04378 0.00448 0.25590 86 4YY -0.32760 0.06792 -0.22070 -0.13361 0.07815 87 4ZZ -0.00447 -0.26381 0.15564 0.13180 -0.44761 88 4XY -0.28565 0.13912 -0.02293 0.09971 0.20602 89 4XZ -0.13396 -0.08153 0.25021 -0.14225 -0.18005 90 4YZ 0.06949 0.10953 -0.40071 0.13589 -0.18864 91 7 H 1S 0.23717 0.17990 0.22736 -0.02139 -0.06151 92 2S -0.13856 -0.00635 0.22818 0.08160 0.24595 93 8 H 1S -0.23717 0.17988 -0.22729 -0.02148 0.06155 94 2S 0.13856 -0.00641 -0.22822 0.08144 -0.24589 95 9 H 1S -0.35614 -0.06362 -0.19420 0.11398 0.04188 96 2S -0.15129 0.08994 0.28768 0.01121 -0.08154 97 10 H 1S -0.13398 0.10732 0.46304 -0.16308 0.05486 98 2S 0.07337 0.13216 0.08435 0.06336 0.05809 99 11 H 1S 0.23869 -0.08632 0.07833 -0.15346 0.20968 100 2S 0.01259 -0.09556 -0.02405 -0.06505 0.01969 101 12 H 1S 0.35615 -0.06362 0.19425 0.11398 -0.04186 102 2S 0.15130 0.08990 -0.28767 0.01105 0.08149 103 13 H 1S -0.23868 -0.08633 -0.07831 -0.15343 -0.20974 104 2S -0.01258 -0.09554 0.02407 -0.06503 -0.01969 105 14 H 1S 0.13396 0.10732 -0.46299 -0.16322 -0.05493 106 2S -0.07339 0.13216 -0.08438 0.06336 -0.05807 86 87 88 89 90 V V V V V Eigenvalues -- 2.19665 2.21809 2.23964 2.33843 2.36173 1 1 C 1S 0.01659 0.00083 -0.01264 -0.01717 0.00979 2 2S 0.28396 -0.18007 -0.16604 -0.06304 0.08497 3 2PX -0.01222 -0.07294 -0.00786 -0.02554 0.13746 4 2PY -0.17367 0.04920 0.11440 -0.06971 0.12688 5 2PZ -0.04611 0.01747 -0.00678 0.07685 -0.05015 6 3S -0.50730 0.74159 0.54625 0.05253 0.24623 7 3PX -0.54084 0.59073 0.36993 -0.19106 -0.11159 8 3PY 0.24345 -0.15136 0.00691 -0.30302 -0.25193 9 3PZ -0.11645 0.04940 -0.47039 0.03856 -0.10948 10 4XX -0.01492 0.13312 -0.01041 0.07563 -0.02702 11 4YY -0.26406 -0.13208 0.03383 0.12186 0.03912 12 4ZZ 0.31791 -0.00639 -0.03890 -0.19667 0.12081 13 4XY -0.19628 -0.01101 0.13403 -0.09133 -0.25327 14 4XZ -0.15474 0.25163 -0.45679 0.24506 -0.26520 15 4YZ 0.34316 0.01827 0.36557 0.21348 -0.14852 16 2 C 1S 0.01660 -0.00083 -0.01264 0.01717 -0.00979 17 2S 0.28408 0.18014 -0.16606 0.06304 -0.08496 18 2PX -0.01215 0.07296 -0.00789 0.02554 -0.13744 19 2PY 0.17365 0.04922 -0.11438 -0.06973 0.12689 20 2PZ 0.04611 0.01746 0.00678 0.07685 -0.05015 21 3S -0.50762 -0.74171 0.54621 -0.05251 -0.24621 22 3PX -0.54106 -0.59081 0.36981 0.19105 0.11157 23 3PY -0.24355 -0.15129 -0.00690 -0.30302 -0.25196 24 3PZ 0.11642 0.04927 0.47041 0.03858 -0.10951 25 4XX -0.01495 -0.13309 -0.01039 -0.07563 0.02699 26 4YY -0.26410 0.13206 0.03388 -0.12183 -0.03909 27 4ZZ 0.31798 0.00639 -0.03898 0.19664 -0.12081 28 4XY 0.19627 -0.01095 -0.13403 -0.09134 -0.25330 29 4XZ 0.15473 0.25150 0.45690 0.24508 -0.26522 30 4YZ 0.34317 -0.01843 0.36555 -0.21348 0.14850 31 3 C 1S -0.00059 -0.00954 0.00406 0.02956 -0.01043 32 2S -0.16723 -0.13285 0.09667 0.18149 -0.18792 33 2PX -0.26703 0.03166 0.10269 -0.08510 0.05450 34 2PY -0.02773 0.02741 -0.00327 -0.00036 -0.06480 35 2PZ -0.00021 -0.04904 0.00134 -0.03836 0.02701 36 3S 0.71901 1.19434 -0.50848 -1.32533 0.11199 37 3PX 0.16543 0.21038 0.18918 -0.19099 -0.11120 38 3PY 0.51399 0.60109 -0.37358 -0.55186 0.29261 39 3PZ -0.01532 -0.03848 -0.39135 -0.10464 0.10792 40 4XX 0.07111 0.04764 -0.10311 -0.18735 0.27752 41 4YY 0.02569 0.08874 0.13076 -0.09236 -0.22899 42 4ZZ -0.01501 -0.08997 -0.06086 0.29606 -0.09668 43 4XY 0.08920 0.22024 -0.01803 -0.21132 -0.26302 44 4XZ 0.15722 0.01684 0.02975 0.35634 -0.35863 45 4YZ -0.02212 -0.31826 -0.39163 -0.21394 0.04646 46 4 C 1S 0.00928 0.03184 -0.00788 -0.06236 -0.01431 47 2S -0.13371 0.11740 0.17965 -0.23088 0.03231 48 2PX 0.06089 0.08263 -0.06852 -0.09267 -0.01504 49 2PY -0.01093 -0.04791 0.00549 0.09189 0.05391 50 2PZ 0.00536 -0.05136 -0.02524 -0.06239 -0.03019 51 3S -0.26691 -1.26352 0.00392 2.09789 0.11225 52 3PX -0.03465 0.62605 -0.02690 -0.70563 -0.12535 53 3PY 0.15532 -0.29043 0.05830 0.61452 0.14028 54 3PZ 0.27685 0.13001 0.39768 -0.42583 -0.08284 55 4XX -0.03331 0.16558 -0.06726 0.13479 0.24969 56 4YY 0.23791 -0.00220 -0.20305 0.30336 0.10236 57 4ZZ -0.19994 -0.14367 0.22683 -0.48658 -0.39225 58 4XY 0.20414 -0.06075 0.03111 -0.17758 -0.27088 59 4XZ 0.31490 -0.59375 -0.07867 0.23339 -0.12048 60 4YZ 0.26599 0.16751 -0.23220 -0.05902 -0.11566 61 5 C 1S 0.00929 -0.03185 -0.00789 0.06235 0.01431 62 2S -0.13365 -0.11745 0.17956 0.23091 -0.03232 63 2PX 0.06090 -0.08262 -0.06854 0.09268 0.01505 64 2PY 0.01091 -0.04789 -0.00550 0.09187 0.05392 65 2PZ -0.00536 -0.05137 0.02522 -0.06238 -0.03020 66 3S -0.26716 1.26359 0.00446 -2.09782 -0.11229 67 3PX -0.03459 -0.62612 -0.02717 0.70567 0.12538 68 3PY -0.15524 -0.29038 -0.05835 0.61450 0.14026 69 3PZ -0.27690 0.13006 -0.39764 -0.42581 -0.08284 70 4XX -0.03336 -0.16552 -0.06730 -0.13479 -0.24974 71 4YY 0.23795 0.00226 -0.20306 -0.30336 -0.10231 72 4ZZ -0.19994 0.14355 0.22688 0.48657 0.39226 73 4XY -0.20421 -0.06072 -0.03113 -0.17757 -0.27088 74 4XZ -0.31488 -0.59377 0.07843 0.23342 -0.12050 75 4YZ 0.26599 -0.16739 -0.23225 0.05902 0.11564 76 6 C 1S -0.00059 0.00954 0.00407 -0.02956 0.01043 77 2S -0.16732 0.13285 0.09674 -0.18148 0.18791 78 2PX -0.26701 -0.03169 0.10266 0.08511 -0.05448 79 2PY 0.02778 0.02741 0.00325 -0.00036 -0.06479 80 2PZ 0.00023 -0.04904 -0.00137 -0.03835 0.02701 81 3S 0.71905 -1.19425 -0.50898 1.32524 -0.11198 82 3PX 0.16539 -0.21040 0.18912 0.19091 0.11126 83 3PY -0.51406 0.60115 0.37376 -0.55185 0.29259 84 3PZ 0.01535 -0.03858 0.39134 -0.10460 0.10790 85 4XX 0.07115 -0.04760 -0.10316 0.18731 -0.27757 86 4YY 0.02573 -0.08877 0.13068 0.09239 0.22901 87 4ZZ -0.01509 0.08995 -0.06073 -0.29606 0.09670 88 4XY -0.08918 0.22023 0.01807 -0.21130 -0.26300 89 4XZ -0.15727 0.01687 -0.02978 0.35635 -0.35863 90 4YZ -0.02214 0.31838 -0.39153 0.21387 -0.04639 91 7 H 1S -0.14727 0.01506 -0.00607 -0.09199 -0.11279 92 2S -0.14125 0.13584 0.11905 0.04784 0.06453 93 8 H 1S -0.14726 -0.01507 -0.00612 0.09198 0.11280 94 2S -0.14132 -0.13586 0.11904 -0.04784 -0.06453 95 9 H 1S 0.02675 0.01472 -0.08205 0.08306 0.15965 96 2S 0.15083 0.10499 -0.10382 -0.09839 0.05919 97 10 H 1S 0.03944 0.30321 -0.21773 0.13066 0.21268 98 2S -0.11225 -0.13508 -0.01499 0.07927 -0.03339 99 11 H 1S 0.23023 0.32457 0.09509 0.06618 0.10893 100 2S 0.04998 -0.04300 0.04351 -0.01577 -0.10335 101 12 H 1S 0.02674 -0.01476 -0.08199 -0.08306 -0.15964 102 2S 0.15085 -0.10501 -0.10388 0.09839 -0.05919 103 13 H 1S 0.23016 -0.32461 0.09500 -0.06624 -0.10892 104 2S 0.05000 0.04301 0.04353 0.01579 0.10335 105 14 H 1S 0.03945 -0.30314 -0.21785 -0.13065 -0.21270 106 2S -0.11226 0.13506 -0.01495 -0.07927 0.03339 91 92 93 94 95 V V V V V Eigenvalues -- 2.39488 2.51282 2.54003 2.56761 2.61866 1 1 C 1S -0.01060 0.02597 0.03702 0.01354 0.09663 2 2S -0.05508 0.16999 0.08706 0.03978 0.39142 3 2PX 0.02691 0.00914 0.03207 -0.12363 -0.06996 4 2PY 0.01147 -0.04372 0.18746 -0.12511 0.20110 5 2PZ 0.02136 0.01147 0.06223 -0.03663 0.02441 6 3S 0.75272 -0.92500 -1.18137 -0.72970 -4.64324 7 3PX 0.35077 -0.55912 -0.58435 -0.45569 -1.68050 8 3PY 0.15385 -0.00765 0.42949 0.00343 1.63228 9 3PZ -0.00439 0.07486 0.09522 -0.00272 0.26411 10 4XX 0.17742 -0.28790 0.20698 -0.18095 -0.09869 11 4YY -0.04569 0.05910 -0.36230 0.07446 -0.56361 12 4ZZ -0.11899 0.26169 0.19906 0.07246 0.64889 13 4XY 0.00090 0.07541 -0.29694 -0.07000 0.32482 14 4XZ 0.07983 0.19012 0.06399 -0.36972 0.08368 15 4YZ -0.07460 0.07600 0.02051 -0.53271 -0.16304 16 2 C 1S -0.01059 0.02597 -0.03704 0.01351 -0.09663 17 2S -0.05505 0.16996 -0.08712 0.03973 -0.39141 18 2PX 0.02692 0.00913 -0.03195 -0.12365 0.06999 19 2PY -0.01149 0.04374 0.18735 0.12527 0.20109 20 2PZ -0.02135 -0.01145 0.06221 0.03669 0.02440 21 3S 0.75262 -0.92480 1.18213 -0.72877 4.64326 22 3PX 0.35076 -0.55898 0.58485 -0.45525 1.68064 23 3PY -0.15401 0.00773 0.42944 -0.00306 1.63215 24 3PZ 0.00436 -0.07483 0.09522 0.00282 0.26407 25 4XX 0.17741 -0.28795 -0.20682 -0.18111 0.09874 26 4YY -0.04571 0.05915 0.36227 0.07476 0.56357 27 4ZZ -0.11895 0.26169 -0.19917 0.07228 -0.64890 28 4XY -0.00090 -0.07541 -0.29694 0.06975 0.32485 29 4XZ -0.07981 -0.19007 0.06369 0.36975 0.08367 30 4YZ -0.07462 0.07600 -0.02007 -0.53276 0.16302 31 3 C 1S 0.01497 -0.06419 -0.03367 -0.03510 0.04119 32 2S 0.08149 -0.23436 0.05358 -0.14260 0.28521 33 2PX -0.00757 0.07724 0.30897 -0.03888 0.11421 34 2PY -0.02864 0.06246 0.06270 0.04917 0.00604 35 2PZ 0.02877 0.05045 0.04301 -0.06936 0.01212 36 3S -0.72041 2.17109 0.06197 1.26675 -2.69542 37 3PX 0.41622 0.33018 0.27971 -0.08495 0.25936 38 3PY -0.51609 0.88082 -0.17184 0.71852 -1.48220 39 3PZ -0.06827 0.11508 0.03562 0.02312 -0.06666 40 4XX 0.01678 0.05042 0.11985 0.13337 0.00672 41 4YY -0.14714 0.45555 -0.05698 0.05397 -0.23140 42 4ZZ 0.09942 -0.52707 -0.18558 -0.19078 0.30116 43 4XY 0.00373 0.23212 0.05250 -0.10058 0.18274 44 4XZ 0.02962 -0.04714 0.30444 0.56924 -0.02889 45 4YZ 0.17625 0.20215 0.04114 -0.10113 -0.02952 46 4 C 1S -0.00205 0.04465 0.03607 0.01644 -0.05084 47 2S -0.04507 0.13656 -0.04506 0.11807 -0.17707 48 2PX -0.02187 0.13287 0.08703 0.07676 -0.05741 49 2PY -0.03553 0.04934 -0.05677 0.10156 0.13711 50 2PZ 0.00299 0.04163 0.04871 0.00582 -0.02186 51 3S 0.00368 -1.27636 -0.51169 -0.57828 2.23208 52 3PX -0.24875 0.69560 0.28689 0.35116 -0.42355 53 3PY 0.30383 0.23125 0.16988 -0.05894 0.73772 54 3PZ 0.43177 0.22375 0.00125 -0.11138 -0.33668 55 4XX -0.13411 -0.46402 -0.16040 -0.13312 -0.20357 56 4YY -0.20536 0.16300 -0.16612 -0.01216 0.32846 57 4ZZ 0.34102 0.33667 0.43830 0.14228 -0.19039 58 4XY 0.18064 -0.10536 -0.55660 -0.09555 -0.07440 59 4XZ 0.55182 -0.06290 0.05451 0.08480 0.03783 60 4YZ -0.37635 -0.07708 0.11450 0.12423 -0.18940 61 5 C 1S -0.00205 0.04465 -0.03609 0.01642 0.05084 62 2S -0.04508 0.13661 0.04492 0.11816 0.17706 63 2PX -0.02186 0.13285 -0.08711 0.07667 0.05742 64 2PY 0.03554 -0.04936 -0.05667 -0.10160 0.13711 65 2PZ -0.00300 -0.04162 0.04871 -0.00578 -0.02185 66 3S 0.00369 -1.27647 0.51230 -0.57798 -2.23205 67 3PX -0.24877 0.69561 -0.28725 0.35096 0.42362 68 3PY -0.30378 -0.23123 0.16986 0.05911 0.73768 69 3PZ -0.43183 -0.22375 0.00118 0.11139 -0.33667 70 4XX -0.13411 -0.46399 0.16048 -0.13296 0.20355 71 4YY -0.20535 0.16300 0.16619 -0.01204 -0.32843 72 4ZZ 0.34103 0.33663 -0.43844 0.14190 0.19038 73 4XY -0.18062 0.10536 -0.55667 0.09510 -0.07447 74 4XZ -0.55187 0.06289 0.05456 -0.08474 0.03783 75 4YZ -0.37634 -0.07710 -0.11463 0.12416 0.18940 76 6 C 1S 0.01497 -0.06419 0.03370 -0.03508 -0.04118 77 2S 0.08147 -0.23439 -0.05342 -0.14265 -0.28524 78 2PX -0.00754 0.07721 -0.30892 -0.03913 -0.11421 79 2PY 0.02864 -0.06245 0.06277 -0.04912 0.00606 80 2PZ -0.02878 -0.05044 0.04295 0.06940 0.01213 81 3S -0.72033 2.17121 -0.06331 1.26666 2.69534 82 3PX 0.41619 0.33008 -0.27966 -0.08523 -0.25946 83 3PY 0.51608 -0.88092 -0.17110 -0.71866 -1.48220 84 3PZ 0.06828 -0.11505 0.03564 -0.02308 -0.06663 85 4XX 0.01682 0.05038 -0.11994 0.13327 -0.00673 86 4YY -0.14714 0.45559 0.05686 0.05399 0.23141 87 4ZZ 0.09938 -0.52708 0.18581 -0.19061 -0.30114 88 4XY -0.00374 -0.23209 0.05247 0.10061 0.18275 89 4XZ -0.02955 0.04722 0.30488 -0.56898 -0.02890 90 4YZ 0.17628 0.20214 -0.04109 -0.10114 0.02951 91 7 H 1S -0.07510 0.17543 -0.19274 0.01470 0.24015 92 2S 0.07376 -0.16184 -0.11516 -0.11422 -0.55649 93 8 H 1S -0.07510 0.17547 0.19270 0.01485 -0.24015 94 2S 0.07374 -0.16181 0.11527 -0.11414 0.55649 95 9 H 1S 0.01215 -0.31544 -0.01765 -0.00432 0.11482 96 2S -0.15429 0.27877 -0.07591 0.18222 -0.27790 97 10 H 1S -0.40183 -0.10637 -0.17300 -0.00313 -0.02933 98 2S 0.03796 0.02109 0.11491 0.07940 0.04244 99 11 H 1S 0.48038 0.11435 0.13885 -0.02128 0.03087 100 2S 0.02012 -0.09242 -0.07773 -0.08171 0.07195 101 12 H 1S 0.01213 -0.31546 0.01770 -0.00429 -0.11483 102 2S -0.15431 0.27879 0.07572 0.18228 0.27793 103 13 H 1S 0.48037 0.11433 -0.13883 -0.02138 -0.03086 104 2S 0.02011 -0.09241 0.07781 -0.08164 -0.07196 105 14 H 1S -0.40187 -0.10634 0.17301 -0.00297 0.02933 106 2S 0.03794 0.02108 -0.11497 0.07931 -0.04244 96 97 98 99 100 V V V V V Eigenvalues -- 2.67866 2.69148 2.74926 2.96034 3.20048 1 1 C 1S 0.05509 0.02915 -0.02167 0.00170 -0.06892 2 2S 0.25914 -0.14797 0.12178 0.12388 0.12089 3 2PX -0.12388 -0.40752 0.20010 0.30918 0.09488 4 2PY -0.12471 -0.32699 -0.02923 0.35800 -0.04430 5 2PZ 0.01397 0.00150 -0.02690 0.01021 -0.01966 6 3S -2.80752 -1.17288 0.94706 0.19933 2.16198 7 3PX -1.68176 -0.58102 0.38106 0.92242 0.91657 8 3PY 0.31078 -0.23170 0.46191 1.51647 -0.72033 9 3PZ 0.16342 0.06143 -0.01667 0.13948 -0.13606 10 4XX -0.48053 -0.20577 0.52548 0.62880 -0.36368 11 4YY 0.13544 -0.13664 -0.29275 -0.50950 0.49407 12 4ZZ 0.39255 0.27607 -0.15105 -0.06865 -0.33072 13 4XY -0.16983 -0.45921 0.09805 0.50818 0.63122 14 4XZ 0.11261 0.08317 -0.08955 0.01946 0.07725 15 4YZ 0.01788 0.14812 0.00398 -0.07890 0.07702 16 2 C 1S -0.05508 0.02916 -0.02168 -0.00170 0.06892 17 2S -0.25918 -0.14792 0.12179 -0.12389 -0.12089 18 2PX 0.12373 -0.40755 0.20012 -0.30918 -0.09489 19 2PY -0.12461 0.32707 0.02922 0.35804 -0.04429 20 2PZ 0.01396 -0.00149 0.02689 0.01023 -0.01965 21 3S 2.80713 -1.17354 0.94720 -0.19938 -2.16196 22 3PX 1.68160 -0.58140 0.38106 -0.92232 -0.91663 23 3PY 0.31073 0.23168 -0.46188 1.51654 -0.72027 24 3PZ 0.16338 -0.06145 0.01666 0.13952 -0.13605 25 4XX 0.48045 -0.20586 0.52547 -0.62876 0.36377 26 4YY -0.13548 -0.13664 -0.29271 0.50944 -0.49416 27 4ZZ -0.39247 0.27617 -0.15107 0.06866 0.33071 28 4XY -0.16972 0.45926 -0.09811 0.50830 0.63115 29 4XZ 0.11256 -0.08316 0.08953 0.01950 0.07726 30 4YZ -0.01783 0.14812 0.00398 0.07888 -0.07706 31 3 C 1S 0.05984 -0.05419 -0.01268 -0.00388 -0.04818 32 2S 0.07984 0.15238 -0.01967 0.19183 0.07415 33 2PX 0.15937 -0.29341 0.30358 -0.41227 -0.17713 34 2PY -0.20625 0.20721 -0.06054 0.18931 0.08332 35 2PZ -0.00646 0.00997 0.01989 -0.01451 -0.00175 36 3S -3.00428 1.35372 -0.16017 0.73255 1.78531 37 3PX 0.05464 -0.58122 1.00616 -1.43761 0.16988 38 3PY -1.22254 0.56814 -0.00266 0.05659 0.85193 39 3PZ -0.16894 0.05275 0.07936 -0.22476 0.09919 40 4XX -0.21551 0.68306 0.29624 0.13851 0.62313 41 4YY -0.23380 -0.34921 -0.40769 0.04567 -0.50564 42 4ZZ 0.39461 -0.41675 -0.00535 -0.09939 -0.22908 43 4XY 0.03752 -0.42096 0.68196 -0.68656 0.05431 44 4XZ 0.00405 -0.05527 0.10098 -0.02798 0.13901 45 4YZ -0.10761 -0.00875 -0.01543 -0.08044 -0.01789 46 4 C 1S 0.01121 0.01257 0.04064 0.00200 0.04645 47 2S -0.19424 -0.01792 -0.10957 0.00234 0.02306 48 2PX -0.11364 0.07559 0.20461 -0.12038 0.13440 49 2PY -0.23114 0.09815 0.09652 -0.14955 0.06511 50 2PZ 0.03778 0.01890 0.03740 0.00372 0.02636 51 3S 0.75406 -0.15768 -0.76864 0.22408 -1.45233 52 3PX -0.72081 0.11458 0.38346 -0.52948 0.40329 53 3PY -0.60597 -0.11536 0.26345 -0.77427 -0.05137 54 3PZ -0.04555 -0.12841 0.08947 0.06964 0.15595 55 4XX 0.55996 0.09432 -0.19146 0.36849 0.01786 56 4YY -0.60196 -0.15980 0.08232 -0.36404 -0.06013 57 4ZZ 0.13250 0.12333 0.19630 0.02659 0.16532 58 4XY 0.09331 -0.16172 -0.33471 0.12386 -0.36791 59 4XZ 0.09055 -0.11275 -0.17916 0.07471 -0.03773 60 4YZ 0.25708 -0.15990 -0.04719 0.14803 0.00306 61 5 C 1S -0.01121 0.01258 0.04064 -0.00200 -0.04645 62 2S 0.19423 -0.01797 -0.10957 -0.00235 -0.02307 63 2PX 0.11364 0.07554 0.20459 0.12036 -0.13438 64 2PY -0.23119 -0.09806 -0.09653 -0.14956 0.06511 65 2PZ 0.03777 -0.01891 -0.03739 0.00372 0.02635 66 3S -0.75411 -0.15759 -0.76865 -0.22404 1.45229 67 3PX 0.72079 0.11436 0.38344 0.52940 -0.40328 68 3PY -0.60600 0.11563 -0.26350 -0.77429 -0.05134 69 3PZ -0.04550 0.12842 -0.08945 0.06970 0.15593 70 4XX -0.55992 0.09454 -0.19141 -0.36846 -0.01791 71 4YY 0.60189 -0.16007 0.08227 0.36402 0.06019 72 4ZZ -0.13246 0.12341 0.19632 -0.02659 -0.16532 73 4XY 0.09349 0.16166 0.33475 0.12394 -0.36789 74 4XZ 0.09054 0.11269 0.17913 0.07469 -0.03771 75 4YZ -0.25713 -0.15978 -0.04719 -0.14804 -0.00308 76 6 C 1S -0.05986 -0.05418 -0.01268 0.00388 0.04818 77 2S -0.07980 0.15239 -0.01967 -0.19181 -0.07413 78 2PX -0.15949 -0.29338 0.30356 0.41226 0.17714 79 2PY -0.20630 -0.20712 0.06051 0.18928 0.08331 80 2PZ -0.00644 -0.00995 -0.01989 -0.01452 -0.00177 81 3S 3.00471 1.35289 -0.16013 -0.73256 -1.78525 82 3PX -0.05491 -0.58130 1.00615 1.43756 -0.16979 83 3PY -1.22277 -0.56780 0.00256 0.05647 0.85195 84 3PZ -0.16890 -0.05268 -0.07937 -0.22478 0.09917 85 4XX 0.21575 0.68303 0.29618 -0.13857 -0.62310 86 4YY 0.23368 -0.34932 -0.40762 -0.04560 0.50560 87 4ZZ -0.39477 -0.41663 -0.00536 0.09937 0.22907 88 4XY 0.03767 0.42088 -0.68201 -0.68653 0.05439 89 4XZ 0.00405 0.05523 -0.10096 -0.02795 0.13902 90 4YZ 0.10758 -0.00881 -0.01542 0.08045 0.01790 91 7 H 1S 0.09956 -0.06202 -0.18076 0.00715 0.29050 92 2S -0.38792 -0.07418 0.10630 0.01241 0.09942 93 8 H 1S -0.09959 -0.06198 -0.18076 -0.00715 -0.29051 94 2S 0.38790 -0.07427 0.10631 -0.01242 -0.09942 95 9 H 1S 0.15193 0.16002 0.21713 -0.04080 0.22390 96 2S -0.31259 0.03318 -0.09606 -0.00751 0.03999 97 10 H 1S -0.07830 -0.01099 -0.00520 -0.03291 0.01152 98 2S 0.03993 0.05792 -0.00895 0.00771 0.02601 99 11 H 1S 0.10643 -0.08066 -0.07922 0.01897 0.03155 100 2S 0.03535 0.00368 -0.01535 -0.02216 -0.12839 101 12 H 1S -0.15188 0.16007 0.21715 0.04081 -0.22390 102 2S 0.31262 0.03310 -0.09606 0.00752 -0.04001 103 13 H 1S -0.10645 -0.08063 -0.07921 -0.01898 -0.03155 104 2S -0.03535 0.00369 -0.01536 0.02216 0.12839 105 14 H 1S 0.07829 -0.01102 -0.00521 0.03291 -0.01152 106 2S -0.03991 0.05794 -0.00894 -0.00769 -0.02602 101 102 103 104 105 V V V V V Eigenvalues -- 4.09491 4.16571 4.17129 4.36369 4.39081 1 1 C 1S -0.26883 -0.14335 0.19148 0.08648 0.24382 2 2S 1.78581 0.95050 -1.03641 -0.44293 -1.42758 3 2PX 0.01788 0.10158 0.15714 0.15347 0.11873 4 2PY -0.03939 0.14694 0.06953 0.10594 -0.06541 5 2PZ -0.00564 0.00247 -0.00427 -0.00537 -0.02451 6 3S 0.60015 0.35656 -0.90298 -0.74336 -1.74803 7 3PX -0.03716 -0.03815 -0.24604 -0.23485 -0.34951 8 3PY 0.01699 -0.14281 -0.04482 -0.03078 0.16196 9 3PZ 0.00816 0.00068 0.03338 0.02563 0.04594 10 4XX -1.07689 -0.45067 0.82037 0.45138 1.00437 11 4YY -0.95424 -0.63183 0.64997 0.35840 1.15940 12 4ZZ -1.03948 -0.56857 0.73419 0.30048 0.90411 13 4XY 0.00670 0.05383 0.07807 0.12359 0.10721 14 4XZ 0.00891 0.00126 -0.00379 -0.01383 0.00876 15 4YZ 0.01472 -0.01803 -0.01867 -0.00939 0.02274 16 2 C 1S -0.26882 0.14341 0.19145 0.08645 -0.24383 17 2S 1.78575 -0.95087 -1.03622 -0.44272 1.42762 18 2PX 0.01787 -0.10154 0.15716 0.15346 -0.11875 19 2PY 0.03940 0.14693 -0.06957 -0.10596 -0.06539 20 2PZ 0.00564 0.00247 0.00427 0.00536 -0.02451 21 3S 0.60013 -0.35678 -0.90283 -0.74316 1.74816 22 3PX -0.03716 0.03811 -0.24599 -0.23482 0.34958 23 3PY -0.01698 -0.14280 0.04492 0.03081 0.16194 24 3PZ -0.00817 0.00068 -0.03336 -0.02562 0.04593 25 4XX -1.07687 0.45094 0.82027 0.45123 -1.00441 26 4YY -0.95420 0.63203 0.64986 0.35825 -1.15946 27 4ZZ -1.03944 0.56881 0.73407 0.30035 -0.90415 28 4XY -0.00669 0.05382 -0.07809 -0.12358 0.10721 29 4XZ -0.00891 0.00127 0.00379 0.01383 0.00875 30 4YZ 0.01472 0.01802 -0.01868 -0.00938 -0.02274 31 3 C 1S -0.16090 0.29553 -0.13846 -0.26719 0.05311 32 2S 1.13917 -1.82624 0.78115 1.55317 -0.20467 33 2PX -0.08432 0.01642 0.17217 0.03283 -0.17191 34 2PY 0.06925 0.04815 -0.06425 -0.14178 0.07194 35 2PZ 0.00122 0.00952 0.00280 -0.01214 -0.01316 36 3S 0.21853 -0.92602 0.64624 1.75718 -0.49689 37 3PX -0.00100 0.00705 -0.23900 0.07672 0.29172 38 3PY -0.06477 -0.08811 0.13443 0.38664 -0.17303 39 3PZ 0.01156 -0.00379 0.01989 0.05658 0.02447 40 4XX -0.56052 1.14338 -0.54861 -1.27935 0.26090 41 4YY -0.63423 1.14065 -0.56497 -1.03615 0.20634 42 4ZZ -0.62114 1.14571 -0.50522 -1.00085 0.17277 43 4XY -0.02980 -0.02958 0.16091 0.00758 -0.14298 44 4XZ 0.00874 0.00427 0.01757 -0.02201 -0.01272 45 4YZ 0.00426 0.00611 0.02702 -0.01574 0.00511 46 4 C 1S -0.10925 0.10170 -0.26800 0.21113 0.25156 47 2S 0.65530 -0.47932 1.46591 -1.14496 -1.35266 48 2PX -0.04870 0.05337 0.01453 -0.09647 -0.02200 49 2PY 0.00696 0.06340 0.02082 -0.03427 0.06111 50 2PZ -0.00102 0.02263 -0.00842 -0.00719 -0.01440 51 3S 0.37534 -0.49091 1.04334 -1.31502 -1.70460 52 3PX 0.07366 -0.07377 0.01543 0.23960 0.01032 53 3PY -0.07787 -0.08843 -0.09996 0.06732 -0.11131 54 3PZ -0.06353 -0.06807 0.02998 -0.05081 0.00409 55 4XX -0.37999 0.24179 -0.99018 0.92802 0.91062 56 4YY -0.36683 0.38542 -0.88882 0.76208 1.08004 57 4ZZ -0.42407 0.39035 -1.04280 0.77960 0.93630 58 4XY 0.04470 -0.08146 0.02233 0.11038 0.00122 59 4XZ 0.01353 -0.02398 0.01690 0.03961 -0.00471 60 4YZ -0.00638 -0.02839 -0.02390 0.06211 -0.05241 61 5 C 1S -0.10926 -0.10175 -0.26798 0.21110 -0.25159 62 2S 0.65532 0.47960 1.46582 -1.14480 1.35281 63 2PX -0.04870 -0.05336 0.01454 -0.09646 0.02202 64 2PY -0.00695 0.06340 -0.02084 0.03428 0.06111 65 2PZ 0.00102 0.02263 0.00842 0.00718 -0.01440 66 3S 0.37538 0.49113 1.04315 -1.31484 1.70480 67 3PX 0.07366 0.07375 0.01545 0.23960 -0.01038 68 3PY 0.07786 -0.08842 0.10000 -0.06733 -0.11130 69 3PZ 0.06353 -0.06811 -0.02997 0.05081 0.00409 70 4XX -0.38000 -0.24199 -0.99013 0.92790 -0.91074 71 4YY -0.36685 -0.38558 -0.88873 0.76197 -1.08014 72 4ZZ -0.42410 -0.39055 -1.04272 0.77950 -0.93641 73 4XY -0.04470 -0.08148 -0.02230 -0.11040 0.00121 74 4XZ -0.01353 -0.02397 -0.01689 -0.03960 -0.00470 75 4YZ -0.00638 0.02838 -0.02391 0.06212 0.05240 76 6 C 1S -0.16092 -0.29555 -0.13839 -0.26720 -0.05307 77 2S 1.13929 1.82635 0.78073 1.55320 0.20448 78 2PX -0.08433 -0.01638 0.17217 0.03286 0.17191 79 2PY -0.06924 0.04816 0.06422 0.14178 0.07191 80 2PZ -0.00122 0.00951 -0.00281 0.01212 -0.01317 81 3S 0.21859 0.92613 0.64609 1.75722 0.49661 82 3PX -0.00099 -0.00711 -0.23899 0.07666 -0.29173 83 3PY 0.06477 -0.08812 -0.13444 -0.38667 -0.17292 84 3PZ -0.01155 -0.00377 -0.01989 -0.05655 0.02449 85 4XX -0.56059 -1.14347 -0.54836 -1.27937 -0.26075 86 4YY -0.63432 -1.14073 -0.56469 -1.03618 -0.20619 87 4ZZ -0.62122 -1.14578 -0.50496 -1.00087 -0.17264 88 4XY 0.02980 -0.02962 -0.16090 -0.00758 -0.14298 89 4XZ -0.00874 0.00426 -0.01756 0.02201 -0.01271 90 4YZ 0.00425 -0.00611 0.02703 -0.01574 -0.00510 91 7 H 1S 0.12413 0.05410 -0.07382 -0.03068 -0.07095 92 2S -0.23412 -0.08892 0.08406 0.04324 0.13596 93 8 H 1S 0.12413 -0.05412 -0.07381 -0.03067 0.07095 94 2S -0.23411 0.08896 0.08406 0.04322 -0.13595 95 9 H 1S 0.08173 -0.12136 0.07266 0.07889 -0.02867 96 2S -0.14579 0.20294 -0.08893 -0.14044 0.00940 97 10 H 1S 0.06052 -0.02623 0.09166 -0.00661 -0.01736 98 2S -0.11494 0.19256 -0.31347 0.20058 0.29511 99 11 H 1S 0.02633 0.02696 0.07566 -0.03952 0.02452 100 2S -0.16209 -0.09960 -0.26456 0.15526 -0.27032 101 12 H 1S 0.08174 0.12138 0.07264 0.07890 0.02866 102 2S -0.14580 -0.20297 -0.08887 -0.14045 -0.00940 103 13 H 1S 0.02633 -0.02694 0.07566 -0.03952 -0.02451 104 2S -0.16208 0.09955 -0.26458 0.15529 0.27030 105 14 H 1S 0.06053 0.02625 0.09166 -0.00661 0.01736 106 2S -0.11496 -0.19264 -0.31344 0.20054 -0.29514 106 V Eigenvalues -- 4.62034 1 1 C 1S 0.20042 2 2S -1.05620 3 2PX 0.16019 4 2PY -0.02019 5 2PZ -0.00734 6 3S -2.26700 7 3PX -0.67366 8 3PY 0.40431 9 3PZ 0.07391 10 4XX 0.85261 11 4YY 1.00353 12 4ZZ 0.70183 13 4XY 0.15704 14 4XZ 0.00581 15 4YZ 0.03655 16 2 C 1S -0.20042 17 2S 1.05619 18 2PX -0.16020 19 2PY -0.02017 20 2PZ -0.00733 21 3S 2.26699 22 3PX 0.67368 23 3PY 0.40425 24 3PZ 0.07389 25 4XX -0.85259 26 4YY -1.00354 27 4ZZ -0.70183 28 4XY 0.15703 29 4XZ 0.00581 30 4YZ -0.03656 31 3 C 1S 0.16909 32 2S -0.92148 33 2PX -0.08599 34 2PY 0.12304 35 2PZ 0.00990 36 3S -2.13801 37 3PX -0.06486 38 3PY -0.63162 39 3PZ -0.06440 40 4XX 0.95374 41 4YY 0.66624 42 4ZZ 0.59263 43 4XY -0.01993 44 4XZ 0.05753 45 4YZ -0.00376 46 4 C 1S -0.25036 47 2S 1.24735 48 2PX 0.06454 49 2PY -0.01956 50 2PZ 0.04235 51 3S 2.67286 52 3PX -0.31698 53 3PY 0.26516 54 3PZ -0.16837 55 4XX -0.99670 56 4YY -1.09064 57 4ZZ -0.86845 58 4XY -0.09846 59 4XZ -0.00777 60 4YZ 0.02365 61 5 C 1S 0.25036 62 2S -1.24733 63 2PX -0.06453 64 2PY -0.01956 65 2PZ 0.04235 66 3S -2.67284 67 3PX 0.31701 68 3PY 0.26513 69 3PZ -0.16839 70 4XX 0.99666 71 4YY 1.09064 72 4ZZ 0.86843 73 4XY -0.09844 74 4XZ -0.00776 75 4YZ -0.02365 76 6 C 1S -0.16909 77 2S 0.92147 78 2PX 0.08600 79 2PY 0.12303 80 2PZ 0.00989 81 3S 2.13799 82 3PX 0.06481 83 3PY -0.63166 84 3PZ -0.06437 85 4XX -0.95372 86 4YY -0.66623 87 4ZZ -0.59262 88 4XY -0.01991 89 4XZ 0.05753 90 4YZ 0.00375 91 7 H 1S -0.06668 92 2S 0.01839 93 8 H 1S 0.06667 94 2S -0.01840 95 9 H 1S -0.03844 96 2S 0.05693 97 10 H 1S -0.04283 98 2S -0.20432 99 11 H 1S 0.01956 100 2S 0.28906 101 12 H 1S 0.03844 102 2S -0.05691 103 13 H 1S -0.01956 104 2S -0.28906 105 14 H 1S 0.04282 106 2S 0.20431 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05260 2 2S -0.06323 0.32772 3 2PX -0.00132 0.00695 0.42439 4 2PY -0.00354 0.00170 0.00575 0.40791 5 2PZ 0.00004 -0.00064 -0.00802 0.00559 0.33801 6 3S -0.15801 0.24355 -0.03520 -0.01648 -0.00760 7 3PX 0.01111 -0.03615 0.10534 -0.00555 0.00497 8 3PY 0.00132 0.00331 0.00382 0.13589 -0.00919 9 3PZ -0.00045 0.00279 0.01043 -0.01264 0.22944 10 4XX -0.01996 0.00215 -0.00726 0.01518 0.00414 11 4YY -0.01700 -0.00370 -0.00174 -0.01485 -0.00229 12 4ZZ -0.01153 -0.01556 0.00018 -0.00047 -0.00090 13 4XY 0.00169 -0.00247 0.01766 0.00000 -0.00200 14 4XZ 0.00112 -0.00222 0.00402 -0.00275 0.00993 15 4YZ -0.00089 0.00185 -0.00120 -0.00219 0.00390 16 2 C 1S 0.01427 -0.02768 -0.00147 0.07217 0.00769 17 2S -0.02768 0.04733 -0.00298 -0.15114 -0.01631 18 2PX -0.00147 -0.00297 0.00480 0.00072 -0.00025 19 2PY -0.07217 0.15114 -0.00074 -0.31154 -0.04423 20 2PZ -0.00769 0.01631 0.00025 -0.04423 0.08453 21 3S -0.00225 0.02944 0.05892 -0.12760 -0.00481 22 3PX -0.00456 0.01690 0.04758 0.02534 0.00600 23 3PY -0.01232 0.03842 -0.00570 -0.10122 -0.01373 24 3PZ -0.00123 0.00454 0.00401 -0.01316 0.03932 25 4XX 0.00273 -0.00658 0.00025 0.01131 0.00137 26 4YY -0.00741 0.01301 0.00074 -0.00723 -0.00312 27 4ZZ 0.00166 -0.00384 -0.00092 0.00516 0.00267 28 4XY 0.00027 0.00002 0.01217 -0.00056 0.00001 29 4XZ 0.00023 -0.00034 0.00182 0.00048 -0.00025 30 4YZ -0.00113 0.00203 0.00024 -0.00305 0.01178 31 3 C 1S -0.00339 0.00873 0.00589 -0.01457 0.00011 32 2S 0.00774 -0.01915 -0.01233 0.03814 0.00169 33 2PX -0.00760 0.02455 0.01568 -0.02957 -0.00641 34 2PY 0.01155 -0.02947 -0.00949 0.03959 0.00658 35 2PZ 0.00020 0.00035 0.00554 0.00515 -0.02560 36 3S 0.00540 -0.02380 -0.07846 0.01993 -0.03061 37 3PX -0.00568 0.01463 0.03250 -0.02275 -0.00732 38 3PY 0.00251 -0.01220 -0.02307 -0.00931 -0.01195 39 3PZ -0.00016 0.00074 0.00339 0.00125 -0.04264 40 4XX 0.00136 -0.00262 0.00036 0.00512 0.00066 41 4YY -0.00182 0.00423 0.00072 -0.01056 -0.00187 42 4ZZ -0.00009 0.00031 0.00008 0.00029 0.00076 43 4XY 0.00109 -0.00205 -0.00074 0.00667 -0.00041 44 4XZ 0.00024 -0.00051 -0.00011 0.00146 -0.00204 45 4YZ -0.00015 0.00038 0.00022 -0.00108 0.00277 46 4 C 1S -0.00328 0.00603 0.00620 -0.00609 0.00447 47 2S 0.00580 -0.01262 -0.01462 0.01238 -0.01512 48 2PX -0.00876 0.01639 0.00886 -0.03287 0.00055 49 2PY 0.00390 -0.00925 -0.02549 -0.01675 -0.02164 50 2PZ -0.00263 0.00361 0.00308 -0.00449 -0.00437 51 3S 0.01667 -0.02611 -0.02278 0.03875 -0.00326 52 3PX -0.00569 0.00789 -0.00840 -0.02626 -0.03524 53 3PY 0.00330 -0.00542 -0.00990 -0.01358 -0.00304 54 3PZ -0.00287 0.00427 0.00881 -0.00245 -0.00140 55 4XX 0.00006 -0.00039 0.00076 0.00225 -0.00007 56 4YY -0.00012 0.00028 -0.00112 -0.00170 -0.00132 57 4ZZ -0.00028 0.00026 -0.00022 -0.00048 0.00136 58 4XY -0.00014 0.00070 0.00076 0.00141 -0.00174 59 4XZ 0.00023 -0.00044 -0.00062 0.00036 -0.00004 60 4YZ -0.00021 0.00034 0.00037 0.00004 0.00027 61 5 C 1S -0.00311 0.00699 0.01291 0.00081 -0.00009 62 2S 0.00807 -0.01697 -0.03206 -0.00493 0.00247 63 2PX -0.01549 0.04051 0.05338 0.01296 -0.00783 64 2PY 0.00178 -0.00488 -0.00932 0.00505 0.00637 65 2PZ 0.00123 -0.00501 -0.01081 0.00347 -0.03957 66 3S 0.00294 -0.01643 -0.06417 0.02436 -0.01613 67 3PX -0.00834 0.02400 0.04582 -0.00680 0.01001 68 3PY 0.00412 -0.00711 -0.02290 0.00647 0.01224 69 3PZ 0.00022 -0.00315 -0.01490 0.00153 -0.02244 70 4XX -0.00150 0.00307 0.00787 0.00377 -0.00407 71 4YY 0.00115 -0.00221 -0.00454 -0.00165 -0.00286 72 4ZZ -0.00009 0.00055 0.00067 -0.00038 0.00733 73 4XY -0.00075 0.00193 0.00299 0.00174 0.00020 74 4XZ -0.00015 0.00044 -0.00123 0.00132 -0.01185 75 4YZ 0.00008 0.00001 0.00031 -0.00023 0.00291 76 6 C 1S 0.02022 -0.04053 -0.07494 -0.04329 0.00126 77 2S -0.03976 0.06970 0.14698 0.09000 -0.00405 78 2PX 0.07217 -0.14895 -0.21705 -0.15640 0.03308 79 2PY 0.04509 -0.08861 -0.15256 -0.05935 -0.02654 80 2PZ -0.00200 0.00481 0.03522 -0.02631 0.30185 81 3S -0.01021 0.04649 0.15220 0.05538 0.01534 82 3PX 0.01342 -0.03551 -0.05992 -0.06268 0.02362 83 3PY 0.00958 -0.03271 -0.05455 -0.00013 -0.02612 84 3PZ -0.00022 0.00017 0.02277 -0.01762 0.21254 85 4XX -0.00361 0.00578 -0.00589 0.00878 -0.00079 86 4YY 0.00121 -0.00326 -0.00040 -0.01279 -0.00037 87 4ZZ 0.00227 -0.00491 -0.00652 -0.00303 0.00135 88 4XY -0.00457 0.00937 0.01116 -0.00140 -0.00071 89 4XZ 0.00008 -0.00003 0.00013 0.00024 -0.01315 90 4YZ 0.00027 -0.00060 -0.00086 -0.00043 -0.00658 91 7 H 1S -0.06042 0.11429 -0.23555 0.11935 0.03442 92 2S -0.01303 0.02515 -0.21697 0.11118 0.02962 93 8 H 1S 0.01226 -0.02592 0.02194 0.04534 0.00408 94 2S 0.01408 -0.02543 0.04955 0.08939 0.01254 95 9 H 1S -0.00825 0.01921 0.00178 -0.03863 -0.00533 96 2S -0.01160 0.02589 0.00494 -0.07634 -0.01129 97 10 H 1S -0.00085 0.00010 -0.00086 -0.00317 0.00294 98 2S -0.00171 0.00248 0.00106 -0.00975 0.02965 99 11 H 1S -0.00603 0.01513 0.01886 0.01700 -0.03350 100 2S -0.00799 0.01940 0.03713 0.02450 -0.05406 101 12 H 1S 0.01319 -0.02802 -0.02601 -0.03675 -0.00248 102 2S 0.01521 -0.02749 -0.03919 -0.08000 -0.00599 103 13 H 1S -0.00131 0.00195 0.00383 -0.00249 0.00446 104 2S -0.00220 0.00343 0.00945 -0.00433 0.02446 105 14 H 1S -0.00099 0.00469 0.00891 -0.00327 0.05458 106 2S -0.00223 0.00656 0.01716 -0.00811 0.08123 6 7 8 9 10 6 3S 0.21811 7 3PX -0.02815 0.03895 8 3PY -0.00907 -0.00166 0.05153 9 3PZ -0.00477 0.00677 -0.01152 0.15915 10 4XX 0.00355 -0.00198 0.00381 0.00184 0.00138 11 4YY -0.00246 0.00055 -0.00384 -0.00110 -0.00076 12 4ZZ -0.01069 0.00152 -0.00024 -0.00056 -0.00005 13 4XY -0.00590 0.00325 0.00015 -0.00059 -0.00052 14 4XZ -0.00247 0.00137 -0.00113 0.00714 -0.00015 15 4YZ 0.00183 -0.00002 -0.00090 0.00354 0.00001 16 2 C 1S -0.00225 -0.00456 0.01232 0.00123 0.00273 17 2S 0.02944 0.01689 -0.03842 -0.00454 -0.00658 18 2PX 0.05893 0.04758 0.00569 -0.00401 0.00024 19 2PY 0.12759 -0.02535 -0.10121 -0.01316 -0.01131 20 2PZ 0.00482 -0.00599 -0.01374 0.03932 -0.00137 21 3S -0.00296 0.02288 -0.02531 0.00572 -0.00876 22 3PX 0.02288 0.01817 0.01048 0.00479 0.00024 23 3PY 0.02531 -0.01048 -0.02924 -0.00277 -0.00466 24 3PZ -0.00571 -0.00478 -0.00278 0.01313 -0.00065 25 4XX -0.00876 0.00024 0.00466 0.00065 0.00037 26 4YY 0.01162 -0.00206 -0.00320 -0.00178 -0.00015 27 4ZZ -0.00224 -0.00066 0.00111 0.00153 0.00025 28 4XY -0.00453 0.00148 0.00019 0.00079 -0.00023 29 4XZ -0.00165 0.00004 0.00049 -0.00074 -0.00007 30 4YZ 0.00140 0.00021 -0.00146 0.00864 0.00005 31 3 C 1S -0.00008 -0.00672 -0.00663 0.00210 -0.00021 32 2S -0.00938 0.00943 0.01863 -0.00331 0.00081 33 2PX -0.03765 -0.04156 -0.00082 0.00320 -0.00166 34 2PY -0.05130 0.02621 0.04455 0.00338 0.00079 35 2PZ -0.01880 -0.00935 0.00923 -0.03604 -0.00123 36 3S 0.00318 -0.00554 0.01083 -0.02666 0.00099 37 3PX -0.00631 -0.00559 -0.00229 -0.00052 -0.00188 38 3PY -0.00941 0.00629 0.00468 -0.00775 0.00021 39 3PZ -0.00979 -0.00713 0.00533 -0.04284 -0.00123 40 4XX -0.00413 0.00064 0.00275 0.00018 0.00016 41 4YY 0.00525 -0.00121 -0.00511 -0.00084 -0.00036 42 4ZZ 0.00001 -0.00051 -0.00010 0.00077 0.00002 43 4XY -0.00476 -0.00215 0.00228 -0.00051 0.00024 44 4XZ -0.00013 0.00029 0.00045 -0.00051 0.00004 45 4YZ 0.00017 -0.00025 -0.00057 0.00158 -0.00003 46 4 C 1S 0.01708 0.00608 -0.00514 0.00345 -0.00020 47 2S -0.02542 -0.00937 0.00719 -0.01149 0.00009 48 2PX 0.07546 0.02154 -0.02758 0.00016 -0.00083 49 2PY -0.01399 -0.00934 -0.01519 -0.01866 -0.00131 50 2PZ 0.02663 0.00974 -0.01190 0.00398 -0.00023 51 3S -0.05210 -0.01350 0.01991 -0.00528 0.00041 52 3PX 0.04211 0.00875 -0.01641 -0.02426 -0.00076 53 3PY -0.00734 -0.00202 -0.00671 -0.00407 -0.00160 54 3PZ 0.01684 0.00742 -0.00627 0.00281 0.00006 55 4XX -0.00052 0.00109 0.00195 -0.00053 0.00005 56 4YY 0.00022 -0.00131 -0.00122 -0.00138 0.00005 57 4ZZ 0.00235 0.00072 -0.00095 0.00190 -0.00003 58 4XY -0.00174 -0.00125 0.00164 -0.00111 -0.00032 59 4XZ -0.00053 0.00006 -0.00007 0.00082 0.00005 60 4YZ 0.00138 0.00052 0.00004 -0.00006 0.00008 61 5 C 1S 0.00121 0.00296 0.00499 0.00104 -0.00185 62 2S -0.01165 -0.01096 -0.00615 -0.00076 0.00381 63 2PX 0.02156 0.00345 0.03763 -0.00249 -0.01110 64 2PY 0.02644 0.01220 0.00584 0.00474 0.00348 65 2PZ 0.02112 0.00794 -0.00427 -0.04455 0.00214 66 3S -0.00225 -0.01998 -0.00140 -0.01611 0.00642 67 3PX 0.00699 0.00373 0.01346 0.00787 -0.00594 68 3PY 0.00524 0.00093 0.00609 0.00751 0.00183 69 3PZ 0.01035 0.00010 -0.00325 -0.02387 0.00127 70 4XX 0.00314 0.00226 0.00093 -0.00312 0.00029 71 4YY -0.00246 -0.00120 -0.00027 -0.00249 -0.00023 72 4ZZ -0.00028 -0.00022 0.00045 0.00613 -0.00027 73 4XY -0.00006 -0.00007 0.00231 0.00022 -0.00030 74 4XZ 0.00154 -0.00037 0.00143 -0.00877 -0.00021 75 4YZ 0.00040 0.00044 0.00036 0.00166 0.00004 76 6 C 1S -0.00310 -0.00833 -0.00858 -0.00060 -0.00316 77 2S 0.02915 0.03125 0.01809 -0.00167 0.00551 78 2PX -0.06845 -0.02459 -0.07378 0.01687 0.00499 79 2PY -0.08037 -0.03160 -0.00106 -0.01957 -0.00974 80 2PZ -0.00496 0.01681 -0.01606 0.21217 0.00036 81 3S -0.00020 0.02537 0.00789 0.01275 0.00251 82 3PX -0.00616 -0.00200 -0.02825 0.01455 0.00139 83 3PY -0.02237 -0.00729 0.00354 -0.01946 -0.00171 84 3PZ -0.00445 0.01227 -0.01258 0.15156 0.00107 85 4XX 0.00619 -0.00208 0.00293 -0.00127 0.00074 86 4YY -0.00425 0.00005 -0.00379 0.00028 -0.00088 87 4ZZ -0.00263 -0.00122 -0.00069 0.00101 -0.00018 88 4XY 0.00616 0.00173 0.00053 0.00026 -0.00049 89 4XZ 0.00051 -0.00009 0.00068 -0.00940 -0.00022 90 4YZ -0.00057 -0.00033 0.00001 -0.00428 -0.00008 91 7 H 1S 0.11012 -0.06971 0.03661 0.01033 0.01121 92 2S 0.04603 -0.04963 0.03157 0.00676 0.01073 93 8 H 1S -0.06785 -0.00688 0.01840 0.00480 0.00067 94 2S -0.07032 -0.00529 0.03263 0.00945 0.00221 95 9 H 1S 0.03764 -0.01263 -0.03137 -0.00238 -0.00117 96 2S 0.04294 -0.01151 -0.04452 -0.00461 -0.00232 97 10 H 1S 0.01939 0.00761 -0.00905 0.00923 -0.00003 98 2S 0.02131 0.00881 -0.01200 0.03067 -0.00003 99 11 H 1S 0.02153 0.00500 0.02116 -0.02848 -0.00199 100 2S 0.02059 0.00958 0.02493 -0.04068 -0.00254 101 12 H 1S -0.04105 -0.00470 -0.00583 0.00006 -0.00555 102 2S -0.03697 -0.00990 -0.01722 -0.00086 -0.00781 103 13 H 1S 0.02134 0.00868 -0.00161 -0.00083 0.00081 104 2S 0.02521 0.01308 -0.00369 0.01151 0.00146 105 14 H 1S -0.01137 -0.00519 0.00436 0.04956 -0.00133 106 2S -0.00754 0.00005 0.00048 0.06950 -0.00186 11 12 13 14 15 11 4YY 0.00132 12 4ZZ 0.00027 0.00089 13 4XY 0.00016 0.00015 0.00130 14 4XZ 0.00008 0.00011 0.00022 0.00044 15 4YZ -0.00001 -0.00003 -0.00011 0.00024 0.00063 16 2 C 1S -0.00741 0.00166 -0.00027 -0.00023 -0.00113 17 2S 0.01301 -0.00384 -0.00002 0.00034 0.00203 18 2PX 0.00074 -0.00092 -0.01217 -0.00182 0.00024 19 2PY 0.00722 -0.00516 -0.00056 0.00048 0.00305 20 2PZ 0.00312 -0.00267 0.00001 -0.00025 -0.01178 21 3S 0.01162 -0.00224 0.00453 0.00165 0.00140 22 3PX -0.00206 -0.00066 -0.00148 -0.00004 0.00021 23 3PY 0.00320 -0.00111 0.00019 0.00049 0.00147 24 3PZ 0.00178 -0.00153 0.00079 -0.00074 -0.00864 25 4XX -0.00015 0.00025 0.00023 0.00007 0.00005 26 4YY -0.00006 -0.00050 0.00000 -0.00014 -0.00001 27 4ZZ -0.00050 0.00026 -0.00004 0.00005 -0.00008 28 4XY 0.00000 0.00004 0.00097 0.00022 0.00004 29 4XZ 0.00014 -0.00005 0.00022 -0.00006 -0.00043 30 4YZ -0.00001 -0.00008 -0.00004 0.00043 0.00047 31 3 C 1S -0.00074 0.00008 0.00189 0.00032 0.00007 32 2S 0.00136 -0.00006 -0.00390 -0.00058 -0.00023 33 2PX -0.00366 0.00084 0.00640 0.00176 0.00131 34 2PY 0.00326 -0.00019 -0.00569 -0.00024 0.00131 35 2PZ 0.00245 -0.00165 0.00188 -0.00338 -0.01336 36 3S 0.00171 0.00048 -0.00660 -0.00188 0.00015 37 3PX -0.00062 0.00015 0.00290 0.00094 0.00103 38 3PY 0.00146 0.00015 -0.00293 -0.00047 0.00107 39 3PZ 0.00203 -0.00115 0.00148 -0.00320 -0.00993 40 4XX 0.00007 0.00005 0.00016 0.00000 -0.00008 41 4YY 0.00009 -0.00011 0.00009 0.00002 0.00006 42 4ZZ -0.00014 0.00005 0.00015 0.00005 0.00005 43 4XY -0.00039 0.00014 0.00029 0.00001 -0.00008 44 4XZ -0.00011 0.00010 -0.00002 0.00006 0.00049 45 4YZ 0.00004 -0.00005 0.00004 0.00005 -0.00020 46 4 C 1S -0.00012 -0.00042 -0.00013 0.00000 0.00015 47 2S 0.00026 0.00044 0.00050 -0.00010 -0.00036 48 2PX 0.00121 -0.00061 -0.00084 -0.00070 -0.00001 49 2PY 0.00227 -0.00016 -0.00057 -0.00013 -0.00039 50 2PZ -0.00031 0.00022 -0.00053 0.00063 0.00157 51 3S 0.00070 0.00078 0.00159 0.00010 -0.00119 52 3PX 0.00113 -0.00026 -0.00130 -0.00141 -0.00004 53 3PY 0.00204 -0.00006 -0.00034 0.00024 -0.00028 54 3PZ -0.00049 0.00000 -0.00043 0.00028 0.00091 55 4XX 0.00007 -0.00005 -0.00019 -0.00009 -0.00018 56 4YY -0.00008 -0.00001 0.00009 -0.00004 -0.00014 57 4ZZ -0.00002 0.00007 -0.00004 0.00008 0.00033 58 4XY 0.00011 0.00004 0.00021 0.00004 -0.00004 59 4XZ -0.00011 0.00008 -0.00010 0.00012 0.00050 60 4YZ -0.00010 -0.00001 -0.00002 0.00006 0.00014 61 5 C 1S 0.00127 -0.00016 0.00089 0.00036 0.00036 62 2S -0.00222 0.00035 -0.00185 -0.00081 -0.00085 63 2PX 0.00561 0.00020 0.00347 0.00198 0.00056 64 2PY -0.00265 0.00034 -0.00207 -0.00039 0.00082 65 2PZ -0.00124 -0.00076 -0.00080 0.00076 -0.00023 66 3S -0.00455 0.00040 -0.00379 -0.00206 -0.00110 67 3PX 0.00320 -0.00030 0.00308 0.00136 -0.00083 68 3PY -0.00100 0.00028 -0.00177 -0.00008 0.00029 69 3PZ -0.00074 -0.00029 -0.00060 0.00009 -0.00024 70 4XX -0.00036 -0.00018 0.00023 -0.00011 -0.00013 71 4YY 0.00036 0.00006 0.00003 -0.00003 -0.00008 72 4ZZ 0.00010 0.00008 0.00002 0.00020 0.00021 73 4XY -0.00003 0.00001 0.00002 0.00012 0.00009 74 4XZ 0.00011 0.00001 -0.00002 -0.00032 -0.00024 75 4YZ -0.00002 -0.00001 -0.00001 0.00013 0.00009 76 6 C 1S 0.00094 0.00218 -0.00487 0.00000 0.00033 77 2S -0.00330 -0.00471 0.00934 -0.00007 -0.00078 78 2PX 0.00235 0.00533 -0.00975 -0.00024 0.00101 79 2PY 0.01401 0.00408 0.00135 0.00037 0.00011 80 2PZ -0.00040 -0.00034 0.00070 0.01134 0.00824 81 3S -0.00203 -0.00326 0.01135 0.00108 -0.00166 82 3PX 0.00115 0.00106 -0.00349 0.00030 0.00064 83 3PY 0.00395 0.00132 -0.00018 -0.00067 0.00004 84 3PZ -0.00107 0.00002 0.00002 0.00793 0.00672 85 4XX -0.00068 -0.00024 -0.00059 -0.00023 -0.00004 86 4YY 0.00104 0.00013 0.00042 0.00019 0.00006 87 4ZZ 0.00009 0.00031 -0.00041 0.00003 0.00006 88 4XY 0.00014 -0.00035 0.00045 0.00009 0.00008 89 4XZ 0.00013 0.00002 0.00008 -0.00033 -0.00019 90 4YZ 0.00011 0.00004 0.00006 -0.00021 -0.00003 91 7 H 1S -0.00551 -0.00581 -0.01231 -0.00333 0.00116 92 2S -0.00497 -0.00206 -0.01187 -0.00285 0.00074 93 8 H 1S 0.00175 0.00080 0.00791 0.00140 0.00071 94 2S -0.00218 0.00119 0.00810 0.00151 0.00010 95 9 H 1S -0.00087 -0.00012 0.00169 0.00020 0.00008 96 2S 0.00014 -0.00038 0.00196 0.00026 0.00019 97 10 H 1S -0.00023 0.00042 -0.00051 0.00068 0.00232 98 2S -0.00044 0.00053 -0.00078 0.00160 0.00408 99 11 H 1S 0.00011 -0.00013 0.00041 0.00017 -0.00032 100 2S 0.00011 -0.00021 0.00112 -0.00025 0.00001 101 12 H 1S 0.00872 0.00077 0.00501 0.00118 0.00039 102 2S 0.00950 0.00124 0.00312 0.00125 0.00051 103 13 H 1S -0.00004 -0.00035 -0.00044 -0.00079 -0.00135 104 2S -0.00043 -0.00069 -0.00108 -0.00043 -0.00175 105 14 H 1S 0.00039 0.00063 0.00028 0.00067 0.00106 106 2S 0.00062 0.00065 0.00061 0.00221 0.00291 16 17 18 19 20 16 2 C 1S 2.05260 17 2S -0.06323 0.32772 18 2PX -0.00132 0.00695 0.42439 19 2PY 0.00354 -0.00171 -0.00575 0.40791 20 2PZ -0.00005 0.00064 0.00803 0.00559 0.33801 21 3S -0.15801 0.24355 -0.03520 0.01648 0.00759 22 3PX 0.01111 -0.03615 0.10534 0.00555 -0.00498 23 3PY -0.00132 -0.00330 -0.00382 0.13590 -0.00920 24 3PZ 0.00045 -0.00279 -0.01043 -0.01264 0.22944 25 4XX -0.01996 0.00215 -0.00726 -0.01518 -0.00414 26 4YY -0.01700 -0.00370 -0.00173 0.01485 0.00229 27 4ZZ -0.01153 -0.01556 0.00018 0.00047 0.00090 28 4XY -0.00169 0.00247 -0.01766 0.00001 -0.00200 29 4XZ -0.00112 0.00222 -0.00402 -0.00275 0.00993 30 4YZ -0.00089 0.00185 -0.00120 0.00219 -0.00390 31 3 C 1S 0.02022 -0.04053 -0.07494 0.04330 -0.00125 32 2S -0.03976 0.06970 0.14698 -0.09001 0.00404 33 2PX 0.07217 -0.14894 -0.21703 0.15641 -0.03308 34 2PY -0.04510 0.08862 0.15257 -0.05937 -0.02654 35 2PZ 0.00199 -0.00480 -0.03521 -0.02632 0.30185 36 3S -0.01021 0.04649 0.15220 -0.05539 -0.01534 37 3PX 0.01342 -0.03551 -0.05991 0.06269 -0.02362 38 3PY -0.00958 0.03271 0.05455 -0.00013 -0.02610 39 3PZ 0.00022 -0.00016 -0.02276 -0.01762 0.21254 40 4XX -0.00361 0.00578 -0.00589 -0.00878 0.00079 41 4YY 0.00121 -0.00326 -0.00040 0.01279 0.00038 42 4ZZ 0.00227 -0.00491 -0.00652 0.00303 -0.00135 43 4XY 0.00457 -0.00937 -0.01116 -0.00140 -0.00071 44 4XZ -0.00008 0.00003 -0.00013 0.00024 -0.01315 45 4YZ 0.00027 -0.00060 -0.00086 0.00043 0.00658 46 4 C 1S -0.00311 0.00699 0.01291 -0.00082 0.00009 47 2S 0.00807 -0.01697 -0.03206 0.00493 -0.00247 48 2PX -0.01549 0.04051 0.05338 -0.01297 0.00783 49 2PY -0.00178 0.00488 0.00931 0.00505 0.00636 50 2PZ -0.00123 0.00501 0.01081 0.00347 -0.03957 51 3S 0.00294 -0.01643 -0.06417 -0.02435 0.01612 52 3PX -0.00834 0.02400 0.04582 0.00679 -0.01001 53 3PY -0.00412 0.00711 0.02290 0.00647 0.01224 54 3PZ -0.00022 0.00315 0.01490 0.00153 -0.02244 55 4XX -0.00150 0.00307 0.00787 -0.00377 0.00407 56 4YY 0.00115 -0.00221 -0.00454 0.00165 0.00286 57 4ZZ -0.00009 0.00055 0.00067 0.00039 -0.00733 58 4XY 0.00075 -0.00193 -0.00300 0.00174 0.00020 59 4XZ 0.00015 -0.00044 0.00123 0.00132 -0.01185 60 4YZ 0.00008 0.00000 0.00031 0.00023 -0.00291 61 5 C 1S -0.00328 0.00603 0.00620 0.00609 -0.00447 62 2S 0.00580 -0.01261 -0.01462 -0.01238 0.01512 63 2PX -0.00876 0.01639 0.00886 0.03287 -0.00055 64 2PY -0.00390 0.00925 0.02549 -0.01675 -0.02164 65 2PZ 0.00263 -0.00361 -0.00308 -0.00449 -0.00437 66 3S 0.01667 -0.02611 -0.02278 -0.03875 0.00327 67 3PX -0.00569 0.00789 -0.00839 0.02626 0.03523 68 3PY -0.00330 0.00542 0.00990 -0.01358 -0.00305 69 3PZ 0.00287 -0.00427 -0.00881 -0.00245 -0.00140 70 4XX 0.00006 -0.00039 0.00076 -0.00225 0.00007 71 4YY -0.00012 0.00028 -0.00112 0.00170 0.00132 72 4ZZ -0.00028 0.00026 -0.00022 0.00048 -0.00136 73 4XY 0.00014 -0.00070 -0.00076 0.00141 -0.00174 74 4XZ -0.00023 0.00044 0.00062 0.00036 -0.00004 75 4YZ -0.00021 0.00034 0.00037 -0.00004 -0.00027 76 6 C 1S -0.00339 0.00873 0.00589 0.01457 -0.00011 77 2S 0.00774 -0.01915 -0.01233 -0.03814 -0.00169 78 2PX -0.00761 0.02455 0.01569 0.02958 0.00641 79 2PY -0.01155 0.02947 0.00949 0.03959 0.00658 80 2PZ -0.00020 -0.00035 -0.00554 0.00515 -0.02560 81 3S 0.00540 -0.02380 -0.07846 -0.01992 0.03060 82 3PX -0.00568 0.01463 0.03250 0.02275 0.00731 83 3PY -0.00251 0.01220 0.02306 -0.00931 -0.01194 84 3PZ 0.00016 -0.00075 -0.00340 0.00125 -0.04264 85 4XX 0.00136 -0.00262 0.00036 -0.00512 -0.00066 86 4YY -0.00182 0.00423 0.00072 0.01056 0.00187 87 4ZZ -0.00009 0.00031 0.00008 -0.00029 -0.00076 88 4XY -0.00109 0.00205 0.00074 0.00667 -0.00041 89 4XZ -0.00024 0.00051 0.00011 0.00146 -0.00204 90 4YZ -0.00015 0.00038 0.00022 0.00108 -0.00277 91 7 H 1S 0.01226 -0.02592 0.02193 -0.04534 -0.00408 92 2S 0.01408 -0.02543 0.04954 -0.08939 -0.01253 93 8 H 1S -0.06042 0.11429 -0.23556 -0.11933 -0.03442 94 2S -0.01303 0.02515 -0.21697 -0.11116 -0.02962 95 9 H 1S 0.01319 -0.02802 -0.02601 0.03675 0.00249 96 2S 0.01521 -0.02749 -0.03919 0.08000 0.00600 97 10 H 1S -0.00099 0.00469 0.00891 0.00328 -0.05458 98 2S -0.00223 0.00655 0.01716 0.00811 -0.08123 99 11 H 1S -0.00131 0.00195 0.00383 0.00249 -0.00446 100 2S -0.00220 0.00343 0.00945 0.00433 -0.02446 101 12 H 1S -0.00825 0.01921 0.00178 0.03863 0.00533 102 2S -0.01160 0.02589 0.00494 0.07634 0.01128 103 13 H 1S -0.00603 0.01513 0.01886 -0.01701 0.03350 104 2S -0.00800 0.01940 0.03714 -0.02451 0.05406 105 14 H 1S -0.00085 0.00010 -0.00086 0.00317 -0.00294 106 2S -0.00171 0.00248 0.00106 0.00975 -0.02965 21 22 23 24 25 21 3S 0.21811 22 3PX -0.02814 0.03895 23 3PY 0.00907 0.00166 0.05153 24 3PZ 0.00477 -0.00677 -0.01153 0.15914 25 4XX 0.00355 -0.00198 -0.00381 -0.00184 0.00138 26 4YY -0.00246 0.00055 0.00384 0.00110 -0.00076 27 4ZZ -0.01069 0.00152 0.00024 0.00056 -0.00005 28 4XY 0.00590 -0.00325 0.00015 -0.00059 0.00052 29 4XZ 0.00247 -0.00137 -0.00113 0.00714 0.00015 30 4YZ 0.00183 -0.00002 0.00090 -0.00354 0.00001 31 3 C 1S -0.00310 -0.00833 0.00858 0.00060 -0.00316 32 2S 0.02915 0.03125 -0.01810 0.00166 0.00550 33 2PX -0.06844 -0.02458 0.07379 -0.01687 0.00499 34 2PY 0.08037 0.03160 -0.00107 -0.01957 0.00974 35 2PZ 0.00495 -0.01682 -0.01607 0.21216 -0.00036 36 3S -0.00020 0.02537 -0.00790 -0.01275 0.00250 37 3PX -0.00616 -0.00200 0.02825 -0.01456 0.00139 38 3PY 0.02237 0.00729 0.00354 -0.01945 0.00171 39 3PZ 0.00444 -0.01228 -0.01259 0.15156 -0.00107 40 4XX 0.00619 -0.00208 -0.00292 0.00127 0.00074 41 4YY -0.00425 0.00005 0.00379 -0.00028 -0.00088 42 4ZZ -0.00263 -0.00122 0.00069 -0.00101 -0.00018 43 4XY -0.00617 -0.00173 0.00053 0.00026 0.00049 44 4XZ -0.00052 0.00009 0.00068 -0.00940 0.00022 45 4YZ -0.00057 -0.00033 -0.00001 0.00428 -0.00008 46 4 C 1S 0.00121 0.00296 -0.00499 -0.00104 -0.00185 47 2S -0.01165 -0.01096 0.00615 0.00076 0.00381 48 2PX 0.02156 0.00345 -0.03763 0.00249 -0.01110 49 2PY -0.02645 -0.01220 0.00584 0.00473 -0.00348 50 2PZ -0.02112 -0.00794 -0.00426 -0.04455 -0.00214 51 3S -0.00225 -0.01998 0.00140 0.01611 0.00642 52 3PX 0.00699 0.00372 -0.01346 -0.00787 -0.00594 53 3PY -0.00524 -0.00093 0.00609 0.00751 -0.00183 54 3PZ -0.01035 -0.00010 -0.00324 -0.02387 -0.00127 55 4XX 0.00314 0.00226 -0.00093 0.00312 0.00029 56 4YY -0.00246 -0.00120 0.00027 0.00249 -0.00023 57 4ZZ -0.00028 -0.00022 -0.00045 -0.00613 -0.00027 58 4XY 0.00006 0.00007 0.00231 0.00022 0.00030 59 4XZ -0.00154 0.00037 0.00143 -0.00877 0.00021 60 4YZ 0.00041 0.00044 -0.00036 -0.00166 0.00004 61 5 C 1S 0.01708 0.00608 0.00514 -0.00345 -0.00020 62 2S -0.02542 -0.00937 -0.00719 0.01149 0.00009 63 2PX 0.07547 0.02154 0.02758 -0.00016 -0.00083 64 2PY 0.01399 0.00934 -0.01519 -0.01866 0.00131 65 2PZ -0.02663 -0.00974 -0.01190 0.00398 0.00023 66 3S -0.05210 -0.01351 -0.01991 0.00529 0.00041 67 3PX 0.04212 0.00875 0.01641 0.02425 -0.00076 68 3PY 0.00734 0.00202 -0.00671 -0.00407 0.00160 69 3PZ -0.01684 -0.00742 -0.00627 0.00282 -0.00006 70 4XX -0.00052 0.00109 -0.00195 0.00053 0.00005 71 4YY 0.00022 -0.00131 0.00122 0.00138 0.00005 72 4ZZ 0.00235 0.00072 0.00095 -0.00190 -0.00003 73 4XY 0.00174 0.00125 0.00164 -0.00111 0.00032 74 4XZ 0.00053 -0.00006 -0.00007 0.00082 -0.00005 75 4YZ 0.00138 0.00052 -0.00004 0.00006 0.00008 76 6 C 1S -0.00008 -0.00672 0.00663 -0.00210 -0.00021 77 2S -0.00938 0.00943 -0.01863 0.00331 0.00081 78 2PX -0.03765 -0.04156 0.00083 -0.00320 -0.00166 79 2PY 0.05130 -0.02621 0.04455 0.00338 -0.00079 80 2PZ 0.01882 0.00937 0.00923 -0.03604 0.00123 81 3S 0.00318 -0.00554 -0.01083 0.02666 0.00099 82 3PX -0.00631 -0.00559 0.00229 0.00052 -0.00188 83 3PY 0.00941 -0.00629 0.00468 -0.00774 -0.00021 84 3PZ 0.00981 0.00714 0.00533 -0.04284 0.00123 85 4XX -0.00413 0.00064 -0.00275 -0.00018 0.00016 86 4YY 0.00525 -0.00121 0.00511 0.00084 -0.00036 87 4ZZ 0.00001 -0.00051 0.00010 -0.00077 0.00002 88 4XY 0.00476 0.00215 0.00228 -0.00051 -0.00024 89 4XZ 0.00013 -0.00029 0.00044 -0.00052 -0.00004 90 4YZ 0.00017 -0.00025 0.00057 -0.00158 -0.00003 91 7 H 1S -0.06785 -0.00688 -0.01840 -0.00480 0.00067 92 2S -0.07032 -0.00529 -0.03263 -0.00945 0.00221 93 8 H 1S 0.11013 -0.06972 -0.03660 -0.01033 0.01121 94 2S 0.04603 -0.04963 -0.03156 -0.00676 0.01073 95 9 H 1S -0.04105 -0.00470 0.00583 -0.00006 -0.00555 96 2S -0.03698 -0.00990 0.01722 0.00087 -0.00781 97 10 H 1S -0.01137 -0.00519 -0.00435 -0.04956 -0.00133 98 2S -0.00754 0.00005 -0.00047 -0.06950 -0.00186 99 11 H 1S 0.02134 0.00868 0.00160 0.00083 0.00081 100 2S 0.02521 0.01308 0.00369 -0.01151 0.00146 101 12 H 1S 0.03763 -0.01263 0.03137 0.00238 -0.00117 102 2S 0.04294 -0.01150 0.04452 0.00461 -0.00232 103 13 H 1S 0.02153 0.00500 -0.02117 0.02848 -0.00199 104 2S 0.02059 0.00958 -0.02494 0.04068 -0.00254 105 14 H 1S 0.01939 0.00761 0.00905 -0.00923 -0.00003 106 2S 0.02131 0.00881 0.01200 -0.03066 -0.00003 26 27 28 29 30 26 4YY 0.00132 27 4ZZ 0.00027 0.00089 28 4XY -0.00016 -0.00015 0.00130 29 4XZ -0.00008 -0.00011 0.00022 0.00044 30 4YZ -0.00001 -0.00003 0.00011 -0.00024 0.00063 31 3 C 1S 0.00094 0.00218 0.00487 0.00000 0.00033 32 2S -0.00330 -0.00471 -0.00934 0.00007 -0.00078 33 2PX 0.00235 0.00533 0.00975 0.00024 0.00101 34 2PY -0.01401 -0.00408 0.00135 0.00036 -0.00011 35 2PZ 0.00040 0.00033 0.00070 0.01134 -0.00824 36 3S -0.00203 -0.00326 -0.01135 -0.00108 -0.00166 37 3PX 0.00115 0.00106 0.00349 -0.00030 0.00064 38 3PY -0.00395 -0.00132 -0.00018 -0.00067 -0.00004 39 3PZ 0.00107 -0.00002 0.00002 0.00793 -0.00672 40 4XX -0.00068 -0.00024 0.00059 0.00023 -0.00004 41 4YY 0.00104 0.00013 -0.00042 -0.00019 0.00006 42 4ZZ 0.00009 0.00031 0.00041 -0.00003 0.00006 43 4XY -0.00014 0.00035 0.00045 0.00009 -0.00008 44 4XZ -0.00013 -0.00002 0.00008 -0.00033 0.00019 45 4YZ 0.00011 0.00004 -0.00006 0.00021 -0.00003 46 4 C 1S 0.00127 -0.00016 -0.00089 -0.00036 0.00036 47 2S -0.00222 0.00035 0.00185 0.00081 -0.00085 48 2PX 0.00561 0.00020 -0.00347 -0.00198 0.00056 49 2PY 0.00265 -0.00034 -0.00207 -0.00039 -0.00082 50 2PZ 0.00124 0.00076 -0.00080 0.00076 0.00023 51 3S -0.00455 0.00040 0.00379 0.00206 -0.00110 52 3PX 0.00320 -0.00030 -0.00308 -0.00136 -0.00083 53 3PY 0.00100 -0.00028 -0.00177 -0.00008 -0.00029 54 3PZ 0.00074 0.00029 -0.00060 0.00009 0.00024 55 4XX -0.00036 -0.00018 -0.00023 0.00011 -0.00013 56 4YY 0.00036 0.00006 -0.00003 0.00003 -0.00008 57 4ZZ 0.00010 0.00008 -0.00002 -0.00020 0.00021 58 4XY 0.00003 -0.00001 0.00002 0.00012 -0.00009 59 4XZ -0.00011 -0.00001 -0.00002 -0.00032 0.00024 60 4YZ -0.00002 -0.00001 0.00001 -0.00013 0.00009 61 5 C 1S -0.00012 -0.00042 0.00013 0.00000 0.00015 62 2S 0.00026 0.00044 -0.00050 0.00010 -0.00036 63 2PX 0.00121 -0.00061 0.00084 0.00070 -0.00001 64 2PY -0.00227 0.00016 -0.00057 -0.00013 0.00039 65 2PZ 0.00031 -0.00022 -0.00053 0.00063 -0.00158 66 3S 0.00070 0.00078 -0.00159 -0.00010 -0.00119 67 3PX 0.00113 -0.00026 0.00130 0.00141 -0.00004 68 3PY -0.00204 0.00006 -0.00034 0.00024 0.00028 69 3PZ 0.00049 0.00000 -0.00043 0.00029 -0.00091 70 4XX 0.00007 -0.00005 0.00019 0.00009 -0.00018 71 4YY -0.00008 -0.00001 -0.00009 0.00004 -0.00014 72 4ZZ -0.00002 0.00007 0.00004 -0.00008 0.00033 73 4XY -0.00011 -0.00004 0.00021 0.00004 0.00004 74 4XZ 0.00011 -0.00008 -0.00010 0.00012 -0.00050 75 4YZ -0.00010 -0.00001 0.00002 -0.00006 0.00014 76 6 C 1S -0.00074 0.00008 -0.00189 -0.00032 0.00007 77 2S 0.00136 -0.00006 0.00390 0.00058 -0.00023 78 2PX -0.00366 0.00084 -0.00641 -0.00176 0.00131 79 2PY -0.00326 0.00019 -0.00569 -0.00024 -0.00131 80 2PZ -0.00245 0.00165 0.00188 -0.00338 0.01336 81 3S 0.00171 0.00048 0.00660 0.00188 0.00015 82 3PX -0.00062 0.00015 -0.00290 -0.00094 0.00103 83 3PY -0.00146 -0.00015 -0.00293 -0.00047 -0.00107 84 3PZ -0.00203 0.00115 0.00148 -0.00320 0.00993 85 4XX 0.00007 0.00005 -0.00016 0.00000 -0.00008 86 4YY 0.00009 -0.00011 -0.00009 -0.00002 0.00006 87 4ZZ -0.00014 0.00005 -0.00015 -0.00005 0.00005 88 4XY 0.00039 -0.00014 0.00029 0.00001 0.00008 89 4XZ 0.00011 -0.00010 -0.00002 0.00006 -0.00049 90 4YZ 0.00004 -0.00005 -0.00004 -0.00005 -0.00020 91 7 H 1S 0.00175 0.00080 -0.00791 -0.00140 0.00071 92 2S -0.00218 0.00119 -0.00810 -0.00151 0.00010 93 8 H 1S -0.00551 -0.00581 0.01231 0.00333 0.00116 94 2S -0.00497 -0.00206 0.01187 0.00285 0.00074 95 9 H 1S 0.00872 0.00077 -0.00501 -0.00118 0.00039 96 2S 0.00950 0.00124 -0.00312 -0.00125 0.00051 97 10 H 1S 0.00039 0.00063 -0.00028 -0.00067 0.00106 98 2S 0.00062 0.00065 -0.00061 -0.00221 0.00291 99 11 H 1S -0.00004 -0.00035 0.00044 0.00079 -0.00135 100 2S -0.00043 -0.00069 0.00108 0.00043 -0.00175 101 12 H 1S -0.00087 -0.00012 -0.00169 -0.00020 0.00008 102 2S 0.00014 -0.00038 -0.00195 -0.00026 0.00019 103 13 H 1S 0.00011 -0.00013 -0.00041 -0.00017 -0.00032 104 2S 0.00011 -0.00021 -0.00112 0.00025 0.00001 105 14 H 1S -0.00023 0.00042 0.00051 -0.00068 0.00232 106 2S -0.00044 0.00053 0.00078 -0.00160 0.00408 31 32 33 34 35 31 3 C 1S 2.05315 32 2S -0.06401 0.32779 33 2PX 0.00441 -0.00230 0.41289 34 2PY -0.00008 0.00510 -0.01299 0.41594 35 2PZ 0.00024 0.00213 0.00881 0.00724 0.33598 36 3S -0.16518 0.26201 -0.02291 -0.00257 -0.01178 37 3PX -0.00486 0.01255 0.13536 -0.00457 -0.01191 38 3PY 0.00441 -0.02062 -0.01914 0.13065 -0.01497 39 3PZ -0.00004 -0.00002 -0.00945 -0.01276 0.23635 40 4XX -0.01642 -0.00431 0.00123 0.01265 0.00327 41 4YY -0.02050 0.00286 0.00118 -0.02094 -0.00317 42 4ZZ -0.01137 -0.01582 0.00094 0.00056 -0.00052 43 4XY 0.00063 -0.00162 0.01508 -0.00007 0.00221 44 4XZ -0.00054 0.00107 0.00302 0.00239 -0.01005 45 4YZ -0.00101 0.00207 0.00097 -0.00313 0.00616 46 4 C 1S 0.01242 -0.02391 -0.05621 -0.03235 -0.01237 47 2S -0.02262 0.03922 0.11453 0.06227 0.02431 48 2PX 0.06378 -0.13381 -0.24602 -0.13022 -0.04764 49 2PY 0.02973 -0.06343 -0.12291 -0.05539 -0.01255 50 2PZ 0.01256 -0.02918 -0.05343 -0.03143 0.02906 51 3S -0.00255 0.01986 0.12775 0.09765 0.05063 52 3PX 0.01688 -0.04714 -0.12065 -0.06200 -0.02727 53 3PY 0.00607 -0.01437 -0.05928 -0.01677 -0.00056 54 3PZ 0.00274 -0.00965 -0.03076 -0.01538 0.00702 55 4XX -0.00505 0.00906 0.00051 0.00917 0.00353 56 4YY 0.00023 -0.00146 -0.00093 -0.01018 0.00060 57 4ZZ 0.00253 -0.00572 -0.00593 -0.00300 -0.00531 58 4XY -0.00464 0.00882 0.01022 -0.00182 0.00305 59 4XZ -0.00157 0.00289 0.00323 0.00218 -0.00948 60 4YZ -0.00088 0.00163 0.00246 0.00035 -0.00429 61 5 C 1S -0.00212 0.00470 0.00615 0.00897 -0.00124 62 2S 0.00513 -0.01173 -0.01551 -0.02192 0.00663 63 2PX -0.00543 0.01483 0.02035 0.00964 0.00707 64 2PY -0.01103 0.02755 0.02506 0.03806 0.00204 65 2PZ -0.00057 0.00148 -0.00239 -0.00448 0.00467 66 3S 0.00100 -0.00641 -0.02801 -0.04933 0.00342 67 3PX -0.00111 0.00463 0.02070 -0.00463 0.03210 68 3PY -0.00742 0.01722 0.02239 0.03927 0.00960 69 3PZ -0.00102 -0.00062 -0.00120 -0.01437 0.00271 70 4XX -0.00015 0.00047 -0.00021 0.00012 0.00191 71 4YY -0.00048 0.00078 0.00283 0.00194 0.00125 72 4ZZ 0.00019 -0.00043 -0.00007 -0.00091 -0.00228 73 4XY -0.00163 0.00370 0.00779 0.00529 0.00005 74 4XZ -0.00025 0.00068 -0.00043 -0.00005 0.00396 75 4YZ -0.00052 0.00126 0.00197 0.00167 -0.00247 76 6 C 1S -0.00316 0.00598 0.00129 0.00803 -0.00190 77 2S 0.00598 -0.01197 -0.00601 -0.01706 0.00301 78 2PX 0.00129 -0.00601 -0.02830 -0.00218 -0.02174 79 2PY -0.00803 0.01706 0.00219 0.02310 0.00944 80 2PZ 0.00190 -0.00301 0.02173 0.00944 -0.12775 81 3S 0.01901 -0.03308 0.03646 -0.05218 0.02976 82 3PX 0.00018 -0.00167 -0.02540 0.00528 -0.01346 83 3PY -0.00671 0.01122 -0.02838 0.00943 -0.00563 84 3PZ 0.00165 -0.00278 0.01694 0.00967 -0.11349 85 4XX -0.00032 0.00100 -0.00043 0.00077 0.00073 86 4YY 0.00016 -0.00066 0.00105 -0.00042 -0.00021 87 4ZZ -0.00022 0.00028 -0.00038 0.00012 -0.00100 88 4XY 0.00018 -0.00027 0.00265 -0.00030 -0.00037 89 4XZ -0.00013 0.00033 0.00032 -0.00001 0.00213 90 4YZ 0.00000 -0.00010 -0.00008 -0.00011 -0.00091 91 7 H 1S -0.00773 0.01748 -0.02579 0.01817 -0.00986 92 2S -0.01288 0.02723 -0.05489 0.04286 -0.01548 93 8 H 1S 0.01352 -0.02756 0.04392 -0.00602 0.00444 94 2S 0.01768 -0.03079 0.09860 -0.00380 0.01060 95 9 H 1S -0.06017 0.11446 0.00622 -0.26424 -0.02656 96 2S -0.01334 0.02767 -0.00860 -0.24011 -0.02489 97 10 H 1S 0.00791 -0.02232 -0.02550 -0.00915 -0.01289 98 2S 0.01350 -0.02884 -0.04300 -0.02055 -0.05921 99 11 H 1S -0.00738 0.01849 0.02503 0.01716 0.01437 100 2S -0.00956 0.02422 0.03789 0.03622 0.00326 101 12 H 1S -0.00087 0.00153 0.00352 0.00305 -0.00201 102 2S -0.00064 0.00081 0.01548 0.00303 0.00034 103 13 H 1S 0.00858 -0.01974 -0.03407 0.00190 -0.00115 104 2S 0.01094 -0.02156 -0.06505 0.00005 0.01108 105 14 H 1S 0.00104 -0.00206 0.00232 -0.00170 -0.01418 106 2S 0.00108 -0.00333 0.00630 0.00012 -0.04514 36 37 38 39 40 36 3S 0.23917 37 3PX 0.00169 0.05111 38 3PY -0.01091 -0.00734 0.04782 39 3PZ -0.00655 -0.01281 -0.01495 0.17107 40 4XX -0.00484 -0.00002 0.00374 0.00173 0.00135 41 4YY 0.00481 0.00076 -0.00622 -0.00108 -0.00103 42 4ZZ -0.01160 -0.00033 0.00117 -0.00064 0.00032 43 4XY -0.00241 0.00381 -0.00092 0.00101 0.00017 44 4XZ 0.00160 0.00129 0.00140 -0.00789 -0.00003 45 4YZ 0.00128 0.00005 -0.00151 0.00407 -0.00011 46 4 C 1S 0.00600 -0.00519 -0.00295 -0.00342 -0.00483 47 2S 0.00892 0.02148 0.01588 0.00907 0.00790 48 2PX -0.10580 -0.08101 -0.01783 -0.01497 0.00204 49 2PY -0.03262 -0.05746 -0.01108 0.00432 -0.00872 50 2PZ -0.00539 -0.02411 0.00229 -0.00025 -0.00348 51 3S -0.01184 0.02189 0.02324 0.02514 0.00983 52 3PX -0.02877 -0.03908 -0.00552 -0.00811 0.00016 53 3PY -0.00243 -0.02561 -0.00389 0.00507 -0.00423 54 3PZ -0.00026 -0.01214 0.00106 -0.00441 -0.00169 55 4XX 0.00675 0.00111 0.00193 0.00249 0.00036 56 4YY -0.00048 -0.00039 -0.00337 0.00166 -0.00051 57 4ZZ -0.00408 -0.00232 0.00029 -0.00471 -0.00001 58 4XY 0.00768 0.00418 -0.00214 0.00168 -0.00042 59 4XZ 0.00355 0.00129 0.00111 -0.00766 -0.00035 60 4YZ 0.00114 0.00170 0.00035 -0.00278 0.00025 61 5 C 1S -0.00076 0.00532 0.00188 -0.00303 0.00058 62 2S -0.00512 -0.01141 -0.00734 0.00900 -0.00145 63 2PX 0.01101 0.03168 -0.01435 0.00582 -0.00001 64 2PY 0.03404 0.02927 0.01650 -0.00885 0.00385 65 2PZ 0.02016 0.00590 0.00899 0.00845 0.00003 66 3S 0.00739 -0.01832 -0.01333 0.00896 -0.00259 67 3PX -0.00336 0.01850 -0.01315 0.02291 -0.00009 68 3PY 0.01884 0.01457 0.01330 -0.00013 0.00277 69 3PZ 0.00997 0.00159 0.00093 0.00539 -0.00030 70 4XX -0.00016 0.00099 0.00010 0.00154 0.00014 71 4YY 0.00092 0.00003 0.00079 0.00133 0.00020 72 4ZZ -0.00107 0.00027 -0.00102 -0.00260 -0.00011 73 4XY 0.00264 0.00384 0.00045 -0.00055 -0.00002 74 4XZ 0.00231 0.00062 0.00026 0.00377 0.00005 75 4YZ 0.00104 0.00180 0.00033 -0.00161 0.00013 76 6 C 1S 0.01901 0.00018 0.00671 -0.00165 -0.00032 77 2S -0.03308 -0.00167 -0.01122 0.00279 0.00100 78 2PX 0.03646 -0.02540 0.02839 -0.01694 -0.00043 79 2PY 0.05218 -0.00527 0.00943 0.00967 -0.00077 80 2PZ -0.02977 0.01346 -0.00565 -0.11349 -0.00073 81 3S -0.05981 0.01134 -0.02588 0.02129 0.00150 82 3PX 0.01134 -0.01086 0.01240 -0.01009 -0.00008 83 3PY 0.02588 -0.01240 0.00642 -0.00127 -0.00017 84 3PZ -0.02130 0.01009 -0.00129 -0.09730 -0.00048 85 4XX 0.00150 -0.00008 0.00017 0.00048 0.00015 86 4YY 0.00030 0.00018 0.00017 0.00013 -0.00030 87 4ZZ 0.00105 -0.00025 0.00031 -0.00087 0.00000 88 4XY -0.00189 0.00248 -0.00084 -0.00039 -0.00003 89 4XZ 0.00181 0.00051 0.00051 0.00255 -0.00002 90 4YZ 0.00070 -0.00011 0.00032 -0.00012 -0.00003 91 7 H 1S 0.04526 -0.02580 0.01042 -0.00933 0.00029 92 2S 0.05383 -0.03574 0.02097 -0.01309 0.00120 93 8 H 1S -0.05482 0.01231 -0.01075 0.00055 0.00888 94 2S -0.05929 0.02939 -0.01466 0.00221 0.00730 95 9 H 1S 0.10154 0.00818 -0.08842 -0.00734 -0.01091 96 2S 0.03238 -0.00052 -0.07243 -0.00577 -0.01013 97 10 H 1S -0.01527 -0.01665 0.00778 -0.02423 0.00111 98 2S -0.01667 -0.01728 0.00447 -0.05564 -0.00138 99 11 H 1S 0.02433 0.02772 0.00035 0.01164 0.00104 100 2S 0.02612 0.03306 0.00680 0.00365 0.00172 101 12 H 1S 0.01371 -0.00178 0.00052 0.00007 -0.00105 102 2S 0.01523 0.00356 0.00135 0.00207 -0.00223 103 13 H 1S -0.03482 -0.01065 0.00445 0.00814 0.00814 104 2S -0.03137 -0.01789 0.00342 0.01643 0.00590 105 14 H 1S -0.01364 -0.00043 -0.00981 -0.01613 -0.00070 106 2S -0.01547 0.00235 -0.00685 -0.04242 -0.00088 41 42 43 44 45 41 4YY 0.00187 42 4ZZ -0.00010 0.00093 43 4XY -0.00008 0.00011 0.00094 44 4XZ -0.00010 0.00008 0.00008 0.00077 45 4YZ 0.00017 -0.00009 0.00005 -0.00016 0.00021 46 4 C 1S 0.00111 0.00111 -0.00436 -0.00130 -0.00053 47 2S -0.00267 -0.00267 0.00835 0.00232 0.00095 48 2PX 0.00230 0.00458 -0.01068 -0.00326 -0.00154 49 2PY 0.01056 0.00151 0.00229 -0.00188 0.00034 50 2PZ 0.00026 0.00454 -0.00216 0.01043 0.00277 51 3S -0.00597 -0.00154 0.00971 0.00155 0.00098 52 3PX 0.00214 0.00135 -0.00546 -0.00092 -0.00093 53 3PY 0.00478 0.00007 0.00047 -0.00115 0.00036 54 3PZ 0.00026 0.00189 -0.00142 0.00493 0.00117 55 4XX -0.00055 -0.00043 -0.00022 -0.00028 -0.00003 56 4YY 0.00077 -0.00004 0.00013 -0.00039 0.00004 57 4ZZ -0.00009 0.00044 -0.00032 0.00069 -0.00002 58 4XY 0.00031 -0.00029 0.00035 0.00017 0.00016 59 4XZ 0.00013 0.00001 0.00012 0.00074 -0.00009 60 4YZ -0.00015 -0.00013 -0.00009 -0.00005 -0.00011 61 5 C 1S -0.00136 -0.00004 -0.00106 0.00057 -0.00016 62 2S 0.00299 -0.00010 0.00212 -0.00142 0.00018 63 2PX -0.00093 0.00045 -0.00132 0.00035 0.00022 64 2PY -0.00872 0.00078 -0.00637 0.00279 -0.00055 65 2PZ 0.00173 -0.00130 0.00133 -0.00090 0.00054 66 3S 0.00377 -0.00021 0.00225 -0.00109 0.00008 67 3PX 0.00014 0.00010 -0.00033 -0.00138 0.00081 68 3PY -0.00519 0.00023 -0.00206 0.00131 -0.00010 69 3PZ 0.00140 -0.00060 0.00076 -0.00060 0.00027 70 4XX -0.00023 -0.00003 -0.00018 -0.00004 -0.00002 71 4YY 0.00009 -0.00015 0.00034 -0.00015 0.00001 72 4ZZ -0.00011 0.00020 -0.00018 0.00028 0.00003 73 4XY -0.00016 -0.00009 0.00026 0.00015 0.00002 74 4XZ -0.00003 -0.00006 -0.00003 -0.00007 -0.00003 75 4YZ -0.00018 -0.00009 -0.00013 -0.00018 -0.00008 76 6 C 1S 0.00016 -0.00022 -0.00018 0.00013 0.00000 77 2S -0.00066 0.00028 0.00027 -0.00033 -0.00010 78 2PX 0.00105 -0.00038 -0.00265 -0.00032 -0.00008 79 2PY 0.00042 -0.00012 -0.00030 -0.00001 0.00011 80 2PZ 0.00021 0.00100 -0.00037 0.00213 0.00091 81 3S 0.00030 0.00105 0.00189 -0.00180 0.00070 82 3PX 0.00018 -0.00025 -0.00248 -0.00051 -0.00011 83 3PY -0.00017 -0.00031 -0.00083 0.00051 -0.00032 84 3PZ -0.00013 0.00087 -0.00039 0.00255 0.00012 85 4XX -0.00030 0.00000 0.00003 0.00002 -0.00003 86 4YY 0.00052 -0.00004 -0.00003 -0.00009 0.00006 87 4ZZ -0.00004 0.00003 -0.00004 0.00007 -0.00001 88 4XY 0.00003 0.00004 -0.00021 0.00006 0.00000 89 4XZ 0.00009 -0.00007 0.00006 0.00000 -0.00007 90 4YZ 0.00006 -0.00001 0.00000 0.00007 -0.00009 91 7 H 1S -0.00243 -0.00012 0.00085 0.00027 -0.00026 92 2S -0.00400 -0.00061 0.00025 0.00050 -0.00063 93 8 H 1S -0.00616 0.00103 0.00406 0.00132 -0.00047 94 2S -0.00589 0.00167 0.00682 0.00125 -0.00024 95 9 H 1S 0.01655 -0.00591 -0.00094 -0.00058 0.00249 96 2S 0.01551 -0.00217 -0.00130 -0.00095 0.00186 97 10 H 1S -0.00111 0.00279 -0.00052 0.00825 0.00122 98 2S -0.00001 0.00330 -0.00233 0.00823 0.00031 99 11 H 1S -0.00198 -0.00040 -0.00079 0.00003 0.00001 100 2S -0.00310 -0.00063 -0.00072 0.00079 -0.00056 101 12 H 1S 0.00158 0.00002 -0.00018 -0.00021 0.00020 102 2S 0.00314 -0.00012 -0.00006 -0.00041 0.00036 103 13 H 1S -0.00405 -0.00090 -0.00250 -0.00450 -0.00121 104 2S -0.00371 -0.00054 -0.00440 -0.00545 -0.00089 105 14 H 1S -0.00064 0.00127 -0.00075 0.00138 -0.00009 106 2S -0.00078 0.00167 -0.00117 0.00321 -0.00014 46 47 48 49 50 46 4 C 1S 2.05056 47 2S -0.05330 0.30539 48 2PX -0.00154 0.00057 0.39556 49 2PY 0.00098 0.00210 -0.00446 0.38773 50 2PZ -0.00038 -0.00114 -0.00176 0.00405 0.40007 51 3S -0.18621 0.28174 -0.03411 -0.00086 -0.01069 52 3PX -0.00040 0.00721 0.18499 0.00232 0.00674 53 3PY 0.00052 -0.00225 -0.00677 0.16937 -0.00104 54 3PZ 0.00053 -0.00026 0.00693 -0.00281 0.18390 55 4XX -0.01675 -0.00302 -0.00417 -0.01207 -0.00950 56 4YY -0.01545 -0.00539 -0.00021 0.01274 -0.00814 57 4ZZ -0.01782 -0.00045 0.00928 -0.00387 0.02025 58 4XY 0.00135 -0.00262 -0.01613 0.00104 0.00330 59 4XZ 0.00050 -0.00119 -0.00906 0.00299 0.01130 60 4YZ -0.00027 0.00077 0.00353 -0.00856 -0.00740 61 5 C 1S 0.01049 -0.01970 0.00344 -0.06238 0.01558 62 2S -0.01970 0.03184 -0.00656 0.12809 -0.03405 63 2PX 0.00345 -0.00657 0.00995 -0.00489 -0.00059 64 2PY 0.06238 -0.12809 0.00486 -0.30200 0.07329 65 2PZ -0.01558 0.03405 0.00060 0.07329 -0.01569 66 3S 0.00597 0.00754 -0.01006 0.13220 -0.02193 67 3PX 0.00190 -0.00550 -0.00218 -0.00153 -0.01450 68 3PY 0.01386 -0.03961 -0.01288 -0.13800 0.03246 69 3PZ -0.00424 0.01329 0.00285 0.03815 -0.01042 70 4XX 0.00212 -0.00482 0.00094 -0.00880 0.00019 71 4YY -0.00633 0.01115 0.00060 0.00611 -0.00629 72 4ZZ 0.00171 -0.00426 -0.00011 -0.00489 0.00790 73 4XY 0.00016 -0.00018 -0.01086 0.00036 -0.00023 74 4XZ -0.00011 0.00033 0.00104 0.00035 -0.00069 75 4YZ 0.00231 -0.00431 -0.00011 -0.00627 -0.00857 76 6 C 1S -0.00212 0.00513 -0.00543 0.01103 0.00057 77 2S 0.00470 -0.01173 0.01483 -0.02755 -0.00148 78 2PX 0.00615 -0.01551 0.02035 -0.02506 0.00239 79 2PY -0.00897 0.02192 -0.00964 0.03806 -0.00448 80 2PZ 0.00124 -0.00664 -0.00707 0.00204 0.00467 81 3S -0.00076 -0.00512 0.01101 -0.03405 -0.02016 82 3PX 0.00532 -0.01141 0.03168 -0.02927 -0.00590 83 3PY -0.00188 0.00734 0.01435 0.01650 0.00900 84 3PZ 0.00303 -0.00900 -0.00582 -0.00885 0.00845 85 4XX 0.00058 -0.00145 -0.00001 -0.00385 -0.00003 86 4YY -0.00136 0.00299 -0.00093 0.00872 -0.00173 87 4ZZ -0.00004 -0.00010 0.00045 -0.00078 0.00130 88 4XY 0.00106 -0.00212 0.00132 -0.00637 0.00133 89 4XZ -0.00057 0.00142 -0.00035 0.00279 -0.00090 90 4YZ -0.00016 0.00018 0.00022 0.00055 -0.00054 91 7 H 1S -0.00125 0.00265 -0.00346 0.00111 -0.00029 92 2S -0.00080 0.00241 0.00081 0.00144 0.00032 93 8 H 1S -0.00799 0.01697 -0.03734 -0.01588 -0.00694 94 2S -0.01120 0.02319 -0.07541 -0.02573 -0.01673 95 9 H 1S 0.01226 -0.02595 0.03106 0.03680 0.00943 96 2S 0.01558 -0.02887 0.06669 0.07173 0.01978 97 10 H 1S -0.05074 0.09801 0.05944 -0.02329 0.25648 98 2S -0.00513 0.01887 0.04970 -0.01827 0.23102 99 11 H 1S 0.00843 -0.01906 -0.01302 -0.03219 -0.00910 100 2S 0.00984 -0.02024 -0.02387 -0.06403 -0.01221 101 12 H 1S -0.00619 0.01376 -0.00236 0.03456 -0.00596 102 2S -0.00797 0.01820 -0.01539 0.05785 -0.01030 103 13 H 1S -0.05248 0.10150 0.18965 -0.12276 -0.14070 104 2S -0.00741 0.02308 0.16760 -0.11343 -0.13037 105 14 H 1S 0.00786 -0.02132 -0.00619 -0.02103 0.02903 106 2S 0.01002 -0.02308 -0.00443 -0.04050 0.06361 51 52 53 54 55 51 3S 0.28771 52 3PX -0.01453 0.09316 53 3PY -0.00189 -0.00084 0.07755 54 3PZ -0.00779 0.00702 -0.00295 0.08547 55 4XX -0.00091 -0.00187 -0.00452 -0.00423 0.00114 56 4YY -0.00497 -0.00018 0.00510 -0.00389 -0.00015 57 4ZZ -0.00022 0.00440 -0.00202 0.00957 -0.00043 58 4XY -0.00186 -0.00739 0.00113 0.00110 0.00008 59 4XZ -0.00155 -0.00369 0.00120 0.00521 -0.00034 60 4YZ 0.00016 0.00185 -0.00368 -0.00324 0.00041 61 5 C 1S 0.00597 0.00189 -0.01386 0.00424 0.00212 62 2S 0.00754 -0.00550 0.03961 -0.01329 -0.00482 63 2PX -0.01007 -0.00218 0.01286 -0.00284 0.00094 64 2PY -0.13220 0.00152 -0.13800 0.03815 0.00880 65 2PZ 0.02193 0.01450 0.03246 -0.01042 -0.00019 66 3S -0.01821 -0.00439 0.03828 -0.00744 -0.00523 67 3PX -0.00439 -0.00731 0.00720 -0.00839 0.00076 68 3PY -0.03827 -0.00721 -0.06260 0.01626 0.00431 69 3PZ 0.00744 0.00840 0.01626 -0.00645 -0.00037 70 4XX -0.00523 0.00076 -0.00431 0.00037 0.00038 71 4YY 0.01156 0.00106 0.00331 -0.00331 -0.00004 72 4ZZ -0.00402 -0.00136 -0.00198 0.00379 -0.00014 73 4XY -0.00008 -0.00545 0.00050 -0.00022 0.00014 74 4XZ -0.00036 0.00177 0.00020 -0.00047 0.00013 75 4YZ -0.00428 -0.00041 -0.00260 -0.00391 0.00044 76 6 C 1S 0.00100 -0.00111 0.00742 0.00102 -0.00015 77 2S -0.00641 0.00463 -0.01722 0.00062 0.00047 78 2PX -0.02801 0.02070 -0.02239 0.00120 -0.00022 79 2PY 0.04933 0.00464 0.03927 -0.01437 -0.00012 80 2PZ -0.00340 -0.03211 0.00960 0.00271 -0.00191 81 3S 0.00739 -0.00336 -0.01884 -0.00997 -0.00016 82 3PX -0.01832 0.01849 -0.01457 -0.00159 0.00099 83 3PY 0.01333 0.01315 0.01330 0.00093 -0.00010 84 3PZ -0.00895 -0.02292 -0.00013 0.00539 -0.00154 85 4XX -0.00259 -0.00009 -0.00277 0.00030 0.00014 86 4YY 0.00377 0.00014 0.00519 -0.00140 -0.00023 87 4ZZ -0.00021 0.00010 -0.00023 0.00060 -0.00003 88 4XY -0.00225 0.00033 -0.00206 0.00076 0.00018 89 4XZ 0.00109 0.00138 0.00131 -0.00060 0.00004 90 4YZ 0.00008 0.00081 0.00010 -0.00027 -0.00002 91 7 H 1S 0.00730 0.00085 -0.00325 -0.00197 0.00056 92 2S 0.00745 0.00448 -0.00339 -0.00084 0.00126 93 8 H 1S 0.04568 -0.03173 -0.01737 -0.00806 -0.00172 94 2S 0.05208 -0.05142 -0.02153 -0.01213 -0.00127 95 9 H 1S -0.06039 0.02332 0.01721 0.00671 -0.00336 96 2S -0.05947 0.03821 0.03028 0.01065 -0.00579 97 10 H 1S 0.08035 0.03396 -0.01416 0.12016 -0.00705 98 2S 0.00487 0.02519 -0.01107 0.10889 -0.00665 99 11 H 1S -0.03346 -0.00453 -0.01494 -0.00419 0.00228 100 2S -0.02775 -0.00722 -0.02591 -0.00574 0.00380 101 12 H 1S 0.03125 0.00292 0.02883 -0.01003 -0.00075 102 2S 0.03093 -0.00256 0.03987 -0.01167 -0.00136 103 13 H 1S 0.08533 0.08731 -0.05601 -0.05951 0.00495 104 2S 0.01273 0.07423 -0.05069 -0.05505 0.00566 105 14 H 1S -0.02331 -0.01627 -0.01300 0.01635 -0.00170 106 2S -0.02139 -0.01558 -0.01747 0.03175 -0.00193 56 57 58 59 60 56 4YY 0.00124 57 4ZZ -0.00055 0.00168 58 4XY 0.00017 -0.00028 0.00119 59 4XZ -0.00019 0.00053 0.00043 0.00094 60 4YZ -0.00009 -0.00030 -0.00024 -0.00024 0.00066 61 5 C 1S -0.00633 0.00171 -0.00016 0.00011 0.00231 62 2S 0.01115 -0.00426 0.00018 -0.00033 -0.00431 63 2PX 0.00060 -0.00011 0.01086 -0.00104 -0.00011 64 2PY -0.00611 0.00489 0.00036 0.00036 0.00627 65 2PZ 0.00629 -0.00790 -0.00023 -0.00069 0.00857 66 3S 0.01156 -0.00402 0.00008 0.00036 -0.00428 67 3PX 0.00106 -0.00136 0.00545 -0.00177 -0.00041 68 3PY -0.00331 0.00198 0.00049 0.00020 0.00260 69 3PZ 0.00331 -0.00379 -0.00022 -0.00047 0.00391 70 4XX -0.00004 -0.00014 -0.00014 -0.00013 0.00044 71 4YY 0.00003 -0.00039 -0.00012 -0.00023 0.00018 72 4ZZ -0.00039 0.00080 0.00033 0.00029 -0.00051 73 4XY 0.00012 -0.00033 0.00084 0.00026 -0.00002 74 4XZ 0.00023 -0.00029 0.00026 -0.00018 0.00023 75 4YZ 0.00018 -0.00051 0.00002 -0.00023 0.00051 76 6 C 1S -0.00049 0.00019 0.00163 0.00025 -0.00052 77 2S 0.00078 -0.00043 -0.00370 -0.00068 0.00126 78 2PX 0.00283 -0.00007 -0.00779 0.00043 0.00197 79 2PY -0.00194 0.00091 0.00529 -0.00005 -0.00167 80 2PZ -0.00125 0.00228 0.00005 0.00396 0.00247 81 3S 0.00093 -0.00107 -0.00265 -0.00231 0.00104 82 3PX 0.00003 0.00027 -0.00384 -0.00062 0.00180 83 3PY -0.00079 0.00102 0.00045 0.00026 -0.00033 84 3PZ -0.00133 0.00260 -0.00055 0.00377 0.00160 85 4XX 0.00020 -0.00011 0.00002 -0.00005 0.00013 86 4YY 0.00009 -0.00011 0.00016 0.00003 -0.00018 87 4ZZ -0.00015 0.00020 0.00009 0.00006 -0.00009 88 4XY -0.00034 0.00018 0.00026 -0.00003 0.00013 89 4XZ 0.00015 -0.00028 0.00015 -0.00007 0.00018 90 4YZ 0.00001 0.00003 -0.00002 0.00003 -0.00008 91 7 H 1S -0.00008 0.00028 -0.00104 0.00049 0.00021 92 2S -0.00055 0.00026 -0.00265 0.00071 0.00046 93 8 H 1S 0.00031 -0.00038 0.00111 0.00006 0.00007 94 2S 0.00039 -0.00165 0.00261 0.00046 0.00015 95 9 H 1S 0.00655 -0.00015 0.00449 0.00072 0.00006 96 2S 0.00665 0.00125 0.00146 0.00014 -0.00080 97 10 H 1S -0.00822 0.01587 -0.00162 0.00647 -0.00366 98 2S -0.00683 0.01528 -0.00089 0.00765 -0.00384 99 11 H 1S 0.00449 -0.00394 0.00580 -0.00093 0.00354 100 2S 0.00134 -0.00338 0.00538 -0.00047 0.00457 101 12 H 1S -0.00049 0.00028 0.00193 0.00008 -0.00093 102 2S 0.00008 -0.00032 0.00325 0.00036 -0.00177 103 13 H 1S -0.00283 -0.00185 -0.01071 -0.01016 0.00727 104 2S -0.00154 -0.00263 -0.00957 -0.00954 0.00657 105 14 H 1S -0.00112 0.00542 0.00215 0.00159 -0.00692 106 2S -0.00418 0.00791 0.00183 0.00345 -0.00552 61 62 63 64 65 61 5 C 1S 2.05056 62 2S -0.05330 0.30539 63 2PX -0.00154 0.00057 0.39556 64 2PY -0.00098 -0.00210 0.00446 0.38773 65 2PZ 0.00038 0.00114 0.00176 0.00405 0.40008 66 3S -0.18621 0.28174 -0.03411 0.00086 0.01069 67 3PX -0.00040 0.00721 0.18499 -0.00232 -0.00674 68 3PY -0.00052 0.00225 0.00677 0.16937 -0.00103 69 3PZ -0.00053 0.00026 -0.00693 -0.00281 0.18390 70 4XX -0.01675 -0.00302 -0.00417 0.01207 0.00950 71 4YY -0.01545 -0.00539 -0.00021 -0.01274 0.00814 72 4ZZ -0.01782 -0.00045 0.00928 0.00387 -0.02025 73 4XY -0.00135 0.00262 0.01613 0.00103 0.00330 74 4XZ -0.00050 0.00119 0.00906 0.00299 0.01130 75 4YZ -0.00027 0.00077 0.00353 0.00856 0.00740 76 6 C 1S 0.01242 -0.02262 0.06378 -0.02973 -0.01256 77 2S -0.02390 0.03922 -0.13381 0.06344 0.02918 78 2PX -0.05621 0.11452 -0.24600 0.12292 0.05342 79 2PY 0.03235 -0.06228 0.13024 -0.05541 -0.03144 80 2PZ 0.01237 -0.02431 0.04763 -0.01255 0.02906 81 3S 0.00600 0.00891 -0.10580 0.03263 0.00539 82 3PX -0.00519 0.02148 -0.08101 0.05746 0.02411 83 3PY 0.00294 -0.01588 0.01784 -0.01109 0.00229 84 3PZ 0.00342 -0.00907 0.01497 0.00432 -0.00025 85 4XX -0.00483 0.00790 0.00204 0.00872 0.00348 86 4YY 0.00111 -0.00267 0.00230 -0.01056 -0.00026 87 4ZZ 0.00111 -0.00267 0.00458 -0.00151 -0.00454 88 4XY 0.00436 -0.00835 0.01068 0.00229 -0.00216 89 4XZ 0.00130 -0.00231 0.00326 -0.00188 0.01043 90 4YZ -0.00053 0.00095 -0.00154 -0.00034 -0.00277 91 7 H 1S -0.00799 0.01697 -0.03734 0.01588 0.00694 92 2S -0.01120 0.02319 -0.07541 0.02573 0.01673 93 8 H 1S -0.00125 0.00265 -0.00346 -0.00111 0.00029 94 2S -0.00080 0.00240 0.00081 -0.00144 -0.00032 95 9 H 1S -0.00619 0.01376 -0.00236 -0.03456 0.00596 96 2S -0.00797 0.01820 -0.01540 -0.05785 0.01030 97 10 H 1S 0.00786 -0.02132 -0.00619 0.02103 -0.02903 98 2S 0.01002 -0.02308 -0.00443 0.04050 -0.06361 99 11 H 1S -0.05248 0.10150 0.18966 0.12274 0.14071 100 2S -0.00741 0.02308 0.16760 0.11342 0.13038 101 12 H 1S 0.01226 -0.02595 0.03105 -0.03680 -0.00943 102 2S 0.01558 -0.02887 0.06668 -0.07173 -0.01978 103 13 H 1S 0.00843 -0.01906 -0.01302 0.03220 0.00910 104 2S 0.00984 -0.02024 -0.02387 0.06403 0.01221 105 14 H 1S -0.05075 0.09801 0.05945 0.02329 -0.25648 106 2S -0.00513 0.01887 0.04972 0.01827 -0.23101 66 67 68 69 70 66 3S 0.28771 67 3PX -0.01453 0.09317 68 3PY 0.00189 0.00084 0.07755 69 3PZ 0.00779 -0.00702 -0.00295 0.08547 70 4XX -0.00091 -0.00187 0.00452 0.00423 0.00114 71 4YY -0.00497 -0.00018 -0.00511 0.00389 -0.00015 72 4ZZ -0.00022 0.00441 0.00202 -0.00957 -0.00043 73 4XY 0.00186 0.00739 0.00113 0.00110 -0.00008 74 4XZ 0.00156 0.00369 0.00120 0.00521 0.00034 75 4YZ 0.00016 0.00185 0.00368 0.00324 0.00041 76 6 C 1S -0.00255 0.01688 -0.00607 -0.00274 -0.00505 77 2S 0.01987 -0.04714 0.01437 0.00965 0.00906 78 2PX 0.12774 -0.12064 0.05929 0.03076 0.00051 79 2PY -0.09765 0.06201 -0.01678 -0.01538 -0.00917 80 2PZ -0.05064 0.02727 -0.00056 0.00701 -0.00353 81 3S -0.01183 -0.02877 0.00243 0.00026 0.00675 82 3PX 0.02188 -0.03908 0.02562 0.01214 0.00111 83 3PY -0.02324 0.00553 -0.00389 0.00106 -0.00193 84 3PZ -0.02515 0.00812 0.00507 -0.00441 -0.00249 85 4XX 0.00983 0.00016 0.00423 0.00169 0.00036 86 4YY -0.00597 0.00213 -0.00478 -0.00026 -0.00055 87 4ZZ -0.00154 0.00135 -0.00007 -0.00189 -0.00043 88 4XY -0.00971 0.00546 0.00047 -0.00142 0.00022 89 4XZ -0.00155 0.00092 -0.00115 0.00493 0.00028 90 4YZ 0.00098 -0.00093 -0.00036 -0.00117 -0.00003 91 7 H 1S 0.04568 -0.03173 0.01738 0.00806 -0.00172 92 2S 0.05208 -0.05142 0.02154 0.01213 -0.00127 93 8 H 1S 0.00730 0.00085 0.00325 0.00197 0.00056 94 2S 0.00745 0.00448 0.00339 0.00084 0.00126 95 9 H 1S 0.03125 0.00292 -0.02883 0.01003 -0.00075 96 2S 0.03094 -0.00256 -0.03988 0.01167 -0.00136 97 10 H 1S -0.02332 -0.01627 0.01300 -0.01635 -0.00170 98 2S -0.02140 -0.01557 0.01747 -0.03176 -0.00193 99 11 H 1S 0.08533 0.08731 0.05600 0.05951 0.00495 100 2S 0.01273 0.07424 0.05068 0.05505 0.00566 101 12 H 1S -0.06039 0.02332 -0.01721 -0.00671 -0.00336 102 2S -0.05947 0.03821 -0.03028 -0.01065 -0.00579 103 13 H 1S -0.03346 -0.00453 0.01494 0.00418 0.00228 104 2S -0.02774 -0.00722 0.02592 0.00574 0.00380 105 14 H 1S 0.08035 0.03396 0.01416 -0.12016 -0.00704 106 2S 0.00486 0.02520 0.01107 -0.10889 -0.00665 71 72 73 74 75 71 4YY 0.00124 72 4ZZ -0.00055 0.00168 73 4XY -0.00017 0.00028 0.00119 74 4XZ 0.00019 -0.00053 0.00043 0.00094 75 4YZ -0.00009 -0.00030 0.00024 0.00024 0.00066 76 6 C 1S 0.00023 0.00253 0.00464 0.00157 -0.00088 77 2S -0.00146 -0.00572 -0.00882 -0.00289 0.00163 78 2PX -0.00093 -0.00593 -0.01022 -0.00323 0.00246 79 2PY 0.01018 0.00300 -0.00182 0.00218 -0.00035 80 2PZ -0.00060 0.00531 0.00305 -0.00948 0.00429 81 3S -0.00047 -0.00408 -0.00768 -0.00355 0.00114 82 3PX -0.00039 -0.00232 -0.00418 -0.00129 0.00170 83 3PY 0.00337 -0.00029 -0.00214 0.00111 -0.00035 84 3PZ -0.00166 0.00471 0.00168 -0.00766 0.00278 85 4XX -0.00051 -0.00001 0.00042 0.00035 0.00024 86 4YY 0.00077 -0.00009 -0.00031 -0.00013 -0.00015 87 4ZZ -0.00004 0.00044 0.00029 -0.00001 -0.00013 88 4XY -0.00013 0.00032 0.00035 0.00012 0.00009 89 4XZ 0.00039 -0.00069 0.00017 0.00074 0.00005 90 4YZ 0.00004 -0.00002 -0.00016 0.00009 -0.00011 91 7 H 1S 0.00031 -0.00038 -0.00111 -0.00006 0.00007 92 2S 0.00039 -0.00165 -0.00261 -0.00046 0.00015 93 8 H 1S -0.00008 0.00028 0.00104 -0.00049 0.00021 94 2S -0.00055 0.00026 0.00265 -0.00071 0.00046 95 9 H 1S -0.00049 0.00028 -0.00193 -0.00008 -0.00093 96 2S 0.00008 -0.00032 -0.00325 -0.00036 -0.00177 97 10 H 1S -0.00112 0.00542 -0.00215 -0.00159 -0.00692 98 2S -0.00418 0.00791 -0.00183 -0.00345 -0.00552 99 11 H 1S -0.00283 -0.00185 0.01071 0.01016 0.00727 100 2S -0.00154 -0.00263 0.00957 0.00954 0.00657 101 12 H 1S 0.00655 -0.00015 -0.00449 -0.00072 0.00006 102 2S 0.00665 0.00125 -0.00146 -0.00014 -0.00079 103 13 H 1S 0.00449 -0.00394 -0.00580 0.00094 0.00354 104 2S 0.00134 -0.00338 -0.00538 0.00047 0.00457 105 14 H 1S -0.00822 0.01587 0.00162 -0.00647 -0.00366 106 2S -0.00683 0.01528 0.00089 -0.00765 -0.00384 76 77 78 79 80 76 6 C 1S 2.05315 77 2S -0.06401 0.32779 78 2PX 0.00441 -0.00230 0.41289 79 2PY 0.00007 -0.00510 0.01299 0.41594 80 2PZ -0.00024 -0.00214 -0.00881 0.00724 0.33598 81 3S -0.16518 0.26201 -0.02291 0.00257 0.01178 82 3PX -0.00486 0.01255 0.13537 0.00457 0.01191 83 3PY -0.00441 0.02061 0.01914 0.13065 -0.01499 84 3PZ 0.00004 0.00001 0.00944 -0.01277 0.23635 85 4XX -0.01642 -0.00431 0.00123 -0.01265 -0.00327 86 4YY -0.02050 0.00286 0.00118 0.02094 0.00317 87 4ZZ -0.01137 -0.01582 0.00094 -0.00056 0.00052 88 4XY -0.00063 0.00162 -0.01508 -0.00007 0.00221 89 4XZ 0.00054 -0.00107 -0.00302 0.00239 -0.01005 90 4YZ -0.00102 0.00207 0.00098 0.00313 -0.00616 91 7 H 1S 0.01352 -0.02756 0.04392 0.00602 -0.00444 92 2S 0.01768 -0.03079 0.09860 0.00379 -0.01061 93 8 H 1S -0.00773 0.01748 -0.02579 -0.01817 0.00986 94 2S -0.01288 0.02722 -0.05489 -0.04286 0.01549 95 9 H 1S -0.00087 0.00153 0.00352 -0.00305 0.00201 96 2S -0.00064 0.00081 0.01547 -0.00303 -0.00035 97 10 H 1S 0.00105 -0.00206 0.00232 0.00170 0.01418 98 2S 0.00108 -0.00333 0.00630 -0.00012 0.04515 99 11 H 1S 0.00858 -0.01974 -0.03407 -0.00190 0.00115 100 2S 0.01094 -0.02156 -0.06505 -0.00004 -0.01108 101 12 H 1S -0.06017 0.11446 0.00624 0.26424 0.02657 102 2S -0.01334 0.02767 -0.00858 0.24011 0.02490 103 13 H 1S -0.00738 0.01849 0.02503 -0.01716 -0.01437 104 2S -0.00956 0.02421 0.03789 -0.03623 -0.00326 105 14 H 1S 0.00791 -0.02232 -0.02550 0.00915 0.01289 106 2S 0.01351 -0.02884 -0.04300 0.02055 0.05921 81 82 83 84 85 81 3S 0.23917 82 3PX 0.00169 0.05112 83 3PY 0.01091 0.00734 0.04782 84 3PZ 0.00656 0.01281 -0.01497 0.17107 85 4XX -0.00484 -0.00003 -0.00374 -0.00173 0.00135 86 4YY 0.00481 0.00076 0.00621 0.00108 -0.00103 87 4ZZ -0.01160 -0.00033 -0.00117 0.00064 0.00032 88 4XY 0.00242 -0.00381 -0.00092 0.00101 -0.00017 89 4XZ -0.00160 -0.00129 0.00140 -0.00789 0.00003 90 4YZ 0.00128 0.00005 0.00151 -0.00407 -0.00011 91 7 H 1S -0.05482 0.01231 0.01075 -0.00055 0.00888 92 2S -0.05929 0.02940 0.01465 -0.00222 0.00730 93 8 H 1S 0.04526 -0.02580 -0.01042 0.00933 0.00029 94 2S 0.05383 -0.03574 -0.02097 0.01310 0.00120 95 9 H 1S 0.01371 -0.00177 -0.00052 -0.00007 -0.00105 96 2S 0.01523 0.00356 -0.00135 -0.00207 -0.00223 97 10 H 1S -0.01364 -0.00042 0.00980 0.01613 -0.00070 98 2S -0.01547 0.00235 0.00685 0.04242 -0.00088 99 11 H 1S -0.03482 -0.01065 -0.00445 -0.00814 0.00814 100 2S -0.03137 -0.01790 -0.00342 -0.01643 0.00590 101 12 H 1S 0.10154 0.00818 0.08842 0.00734 -0.01091 102 2S 0.03237 -0.00052 0.07243 0.00578 -0.01013 103 13 H 1S 0.02433 0.02772 -0.00035 -0.01164 0.00104 104 2S 0.02612 0.03306 -0.00680 -0.00365 0.00172 105 14 H 1S -0.01527 -0.01665 -0.00778 0.02423 0.00111 106 2S -0.01667 -0.01728 -0.00447 0.05563 -0.00138 86 87 88 89 90 86 4YY 0.00187 87 4ZZ -0.00010 0.00093 88 4XY 0.00008 -0.00011 0.00094 89 4XZ 0.00010 -0.00008 0.00008 0.00077 90 4YZ 0.00017 -0.00009 -0.00005 0.00016 0.00021 91 7 H 1S -0.00616 0.00103 -0.00406 -0.00132 -0.00047 92 2S -0.00589 0.00167 -0.00682 -0.00125 -0.00024 93 8 H 1S -0.00243 -0.00012 -0.00085 -0.00027 -0.00026 94 2S -0.00400 -0.00061 -0.00025 -0.00050 -0.00063 95 9 H 1S 0.00158 0.00002 0.00018 0.00021 0.00020 96 2S 0.00314 -0.00012 0.00006 0.00041 0.00036 97 10 H 1S -0.00064 0.00127 0.00075 -0.00138 -0.00009 98 2S -0.00078 0.00167 0.00117 -0.00321 -0.00014 99 11 H 1S -0.00405 -0.00090 0.00250 0.00450 -0.00121 100 2S -0.00371 -0.00054 0.00440 0.00545 -0.00089 101 12 H 1S 0.01655 -0.00591 0.00094 0.00058 0.00249 102 2S 0.01551 -0.00217 0.00130 0.00095 0.00187 103 13 H 1S -0.00198 -0.00040 0.00079 -0.00003 0.00001 104 2S -0.00311 -0.00063 0.00072 -0.00079 -0.00056 105 14 H 1S -0.00111 0.00279 0.00052 -0.00825 0.00122 106 2S -0.00001 0.00330 0.00233 -0.00823 0.00031 91 92 93 94 95 91 7 H 1S 0.21754 92 2S 0.17625 0.16617 93 8 H 1S -0.02012 -0.02092 0.21754 94 2S -0.02092 -0.02346 0.17625 0.16617 95 9 H 1S -0.01007 -0.02304 -0.02355 -0.02602 0.21683 96 2S -0.02077 -0.03341 -0.02926 -0.03441 0.17341 97 10 H 1S 0.00146 0.00306 -0.00370 -0.01341 -0.00219 98 2S 0.00210 0.00302 -0.00761 -0.01724 0.00618 99 11 H 1S -0.00730 -0.01747 0.00204 0.00716 -0.00981 100 2S -0.01547 -0.02478 0.00321 0.01064 -0.01999 101 12 H 1S -0.02355 -0.02602 -0.01007 -0.02304 0.00460 102 2S -0.02926 -0.03441 -0.02077 -0.03341 0.00871 103 13 H 1S 0.00204 0.00716 -0.00730 -0.01747 -0.01907 104 2S 0.00321 0.01064 -0.01547 -0.02479 -0.01846 105 14 H 1S -0.00371 -0.01342 0.00146 0.00306 -0.00017 106 2S -0.00761 -0.01725 0.00210 0.00302 0.00015 96 97 98 99 100 96 2S 0.15950 97 10 H 1S 0.00690 0.21301 98 2S 0.01474 0.17462 0.16680 99 11 H 1S -0.02219 -0.02573 -0.03222 0.21418 100 2S -0.03306 -0.02569 -0.03179 0.17348 0.15839 101 12 H 1S 0.00871 -0.00017 0.00015 -0.01907 -0.01846 102 2S 0.01630 -0.00476 -0.00367 -0.01595 -0.01499 103 13 H 1S -0.01595 -0.02256 -0.05009 -0.00034 0.00482 104 2S -0.01499 -0.04753 -0.05596 0.00482 0.00792 105 14 H 1S -0.00476 0.02920 0.05459 -0.02256 -0.04753 106 2S -0.00367 0.05459 0.08083 -0.05009 -0.05595 101 102 103 104 105 101 12 H 1S 0.21683 102 2S 0.17341 0.15950 103 13 H 1S -0.00981 -0.02220 0.21418 104 2S -0.01999 -0.03306 0.17348 0.15840 105 14 H 1S -0.00219 0.00690 -0.02573 -0.02569 0.21301 106 2S 0.00618 0.01474 -0.03222 -0.03179 0.17462 106 106 2S 0.16679 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05260 2 2S -0.01385 0.32772 3 2PX 0.00000 0.00000 0.42439 4 2PY 0.00000 0.00000 0.00000 0.40791 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.33801 6 3S -0.02912 0.19783 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06002 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07743 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.13073 10 4XX -0.00158 0.00153 0.00000 0.00000 0.00000 11 4YY -0.00134 -0.00263 0.00000 0.00000 0.00000 12 4ZZ -0.00091 -0.01105 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00030 0.00000 -0.00186 -0.00002 17 2S -0.00030 0.00708 0.00000 0.03324 0.00040 18 2PX 0.00000 0.00000 0.00039 0.00000 0.00000 19 2PY -0.00186 0.03324 0.00000 0.08780 0.00177 20 2PZ -0.00002 0.00040 0.00000 0.00177 0.00648 21 3S -0.00012 0.00910 0.00000 0.02990 0.00012 22 3PX 0.00000 0.00000 0.00987 0.00000 0.00000 23 3PY -0.00142 0.02011 0.00000 0.02084 0.00063 24 3PZ -0.00002 0.00026 0.00000 0.00060 0.00795 25 4XX 0.00000 -0.00042 0.00000 -0.00117 -0.00002 26 4YY -0.00020 0.00339 0.00000 0.00251 0.00017 27 4ZZ 0.00000 -0.00025 0.00000 -0.00056 0.00001 28 4XY 0.00000 0.00000 0.00159 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00003 0.00000 0.00000 30 4YZ -0.00001 0.00008 0.00000 0.00019 0.00144 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00008 -0.00005 -0.00030 0.00000 33 2PX 0.00000 -0.00010 -0.00004 -0.00025 0.00000 34 2PY 0.00000 -0.00023 -0.00008 -0.00056 -0.00001 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 36 3S 0.00003 -0.00131 -0.00244 -0.00116 0.00011 37 3PX 0.00006 -0.00109 -0.00027 -0.00183 -0.00004 38 3PY 0.00005 -0.00169 -0.00186 0.00107 0.00011 39 3PZ 0.00000 0.00001 0.00002 -0.00001 -0.00146 40 4XX 0.00000 -0.00001 0.00000 -0.00003 0.00000 41 4YY 0.00000 0.00003 0.00001 0.00013 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00001 0.00000 0.00007 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00001 -0.00001 -0.00001 0.00000 48 2PX 0.00000 -0.00002 -0.00002 -0.00004 0.00000 49 2PY 0.00000 -0.00001 -0.00003 0.00001 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00002 -0.00049 -0.00051 -0.00052 0.00000 52 3PX 0.00003 -0.00043 0.00046 -0.00104 0.00010 53 3PY 0.00001 -0.00018 -0.00039 0.00016 -0.00001 54 3PZ 0.00000 -0.00001 -0.00002 0.00000 -0.00002 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00005 -0.00023 0.00000 0.00000 63 2PX 0.00000 -0.00029 -0.00081 0.00000 -0.00001 64 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 65 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00005 66 3S 0.00001 -0.00081 -0.00384 0.00001 0.00010 67 3PX 0.00016 -0.00344 -0.00674 0.00001 0.00019 68 3PY 0.00000 0.00001 0.00003 0.00020 0.00000 69 3PZ 0.00000 -0.00005 -0.00028 0.00000 -0.00065 70 4XX 0.00000 0.00002 0.00012 0.00000 0.00001 71 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00080 -0.00278 -0.00096 0.00000 77 2S -0.00079 0.01429 0.03576 0.01316 0.00003 78 2PX -0.00267 0.03624 0.04662 0.03116 0.00030 79 2PY -0.00100 0.01295 0.03040 0.00017 -0.00015 80 2PZ 0.00000 0.00003 0.00032 -0.00014 0.03521 81 3S -0.00066 0.01677 0.03312 0.00724 -0.00009 82 3PX -0.00149 0.01714 0.00358 0.01143 0.00020 83 3PY -0.00064 0.00949 0.00994 -0.00002 -0.00013 84 3PZ 0.00000 0.00000 0.00019 -0.00009 0.05175 85 4XX -0.00014 0.00157 -0.00144 0.00226 0.00001 86 4YY 0.00002 -0.00051 -0.00009 -0.00038 0.00000 87 4ZZ 0.00000 -0.00046 -0.00080 -0.00022 0.00000 88 4XY -0.00018 0.00174 0.00249 -0.00005 0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00208 90 4YZ 0.00000 0.00000 0.00001 0.00000 0.00062 91 7 H 1S -0.00200 0.03148 0.07754 0.01957 0.00171 92 2S -0.00121 0.01201 0.05115 0.01306 0.00106 93 8 H 1S 0.00000 -0.00016 -0.00013 -0.00055 -0.00001 94 2S 0.00018 -0.00253 -0.00230 -0.00831 -0.00018 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00011 0.00001 0.00048 0.00001 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00001 0.00001 0.00004 0.00008 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00012 0.00034 0.00004 -0.00005 101 12 H 1S 0.00000 -0.00022 -0.00024 -0.00052 0.00000 102 2S 0.00022 -0.00302 -0.00247 -0.00754 -0.00003 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00002 0.00000 -0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00009 0.00029 -0.00001 -0.00068 6 7 8 9 10 6 3S 0.21811 7 3PX 0.00000 0.03895 8 3PY 0.00000 0.00000 0.05153 9 3PZ 0.00000 0.00000 0.00000 0.15915 10 4XX 0.00224 0.00000 0.00000 0.00000 0.00138 11 4YY -0.00155 0.00000 0.00000 0.00000 -0.00025 12 4ZZ -0.00674 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 C 1S -0.00012 0.00000 -0.00142 -0.00002 0.00000 17 2S 0.00910 0.00000 0.02011 0.00026 -0.00042 18 2PX 0.00000 0.00987 0.00000 0.00000 0.00000 19 2PY 0.02990 0.00000 0.02084 0.00060 -0.00117 20 2PZ 0.00012 0.00000 0.00063 0.00795 -0.00002 21 3S -0.00155 0.00000 0.01499 -0.00037 -0.00190 22 3PX 0.00000 0.00952 0.00000 0.00000 0.00000 23 3PY 0.01499 0.00000 0.00424 0.00020 -0.00188 24 3PZ -0.00037 0.00000 0.00021 0.00677 -0.00003 25 4XX -0.00190 0.00000 -0.00188 -0.00003 0.00002 26 4YY 0.00364 0.00000 0.00132 0.00011 -0.00002 27 4ZZ -0.00049 0.00000 -0.00045 -0.00004 0.00000 28 4XY 0.00000 0.00022 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00003 0.00000 0.00003 0.00124 0.00000 31 3 C 1S 0.00000 -0.00007 0.00012 0.00000 0.00000 32 2S -0.00052 0.00070 -0.00258 0.00003 0.00000 33 2PX 0.00117 0.00034 -0.00007 0.00002 0.00000 34 2PY -0.00298 0.00211 -0.00514 -0.00003 0.00000 35 2PZ -0.00007 -0.00005 -0.00008 -0.00124 0.00000 36 3S 0.00053 -0.00082 -0.00301 0.00045 0.00004 37 3PX 0.00094 -0.00019 -0.00057 -0.00001 0.00008 38 3PY -0.00261 0.00156 -0.00138 0.00022 0.00002 39 3PZ -0.00016 -0.00011 -0.00015 -0.00707 -0.00001 40 4XX -0.00017 0.00003 -0.00032 0.00000 0.00000 41 4YY 0.00034 -0.00011 0.00071 0.00001 0.00000 42 4ZZ 0.00000 -0.00002 0.00001 0.00000 0.00000 43 4XY 0.00014 0.00002 0.00014 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 46 4 C 1S 0.00003 0.00003 0.00002 0.00000 0.00000 47 2S -0.00048 -0.00051 -0.00023 -0.00003 0.00000 48 2PX -0.00168 -0.00118 -0.00109 0.00000 0.00000 49 2PY -0.00019 -0.00037 0.00018 -0.00003 0.00000 50 2PZ -0.00003 -0.00003 -0.00002 0.00005 0.00000 51 3S -0.00427 -0.00212 -0.00187 -0.00003 0.00001 52 3PX -0.00662 -0.00192 -0.00296 0.00031 0.00005 53 3PY -0.00069 -0.00036 0.00017 -0.00003 -0.00007 54 3PZ -0.00011 -0.00009 -0.00005 0.00023 0.00000 55 4XX -0.00001 0.00006 -0.00008 0.00000 0.00000 56 4YY 0.00000 -0.00006 0.00002 0.00000 0.00000 57 4ZZ 0.00002 0.00002 0.00002 0.00000 0.00000 58 4XY 0.00002 0.00004 0.00002 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00001 0.00006 0.00000 0.00000 0.00000 62 2S -0.00058 -0.00157 -0.00001 0.00001 0.00002 63 2PX -0.00129 -0.00051 -0.00005 -0.00005 0.00016 64 2PY -0.00001 -0.00002 0.00018 0.00000 0.00000 65 2PZ 0.00014 0.00015 0.00000 -0.00130 0.00000 66 3S -0.00035 -0.00595 0.00000 0.00051 0.00043 67 3PX -0.00208 -0.00155 -0.00006 0.00048 0.00102 68 3PY -0.00001 0.00000 0.00094 0.00000 0.00000 69 3PZ 0.00033 0.00001 0.00000 -0.00354 0.00003 70 4XX 0.00021 0.00039 0.00000 0.00007 0.00000 71 4YY -0.00007 -0.00011 0.00000 0.00002 0.00000 72 4ZZ -0.00001 -0.00002 0.00000 -0.00004 0.00000 73 4XY 0.00000 0.00000 -0.00008 0.00000 0.00000 74 4XZ -0.00001 0.00001 0.00000 0.00027 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.00020 -0.00093 -0.00057 0.00000 -0.00013 77 2S 0.01052 0.01509 0.00525 0.00002 0.00150 78 2PX 0.01489 0.00147 0.01345 0.00014 -0.00122 79 2PY 0.01051 0.00576 -0.00014 -0.00010 0.00251 80 2PZ -0.00003 0.00014 -0.00008 0.05166 0.00000 81 3S -0.00012 0.01316 0.00246 -0.00018 0.00082 82 3PX 0.00320 -0.00024 0.00786 0.00019 -0.00045 83 3PY 0.00697 0.00203 0.00147 -0.00015 0.00050 84 3PZ -0.00006 0.00016 -0.00010 0.08802 0.00001 85 4XX 0.00203 -0.00067 0.00085 0.00002 0.00018 86 4YY -0.00120 0.00002 -0.00058 0.00000 -0.00025 87 4ZZ -0.00068 -0.00046 -0.00016 -0.00001 -0.00002 88 4XY 0.00046 0.00005 -0.00004 0.00000 -0.00014 89 4XZ 0.00000 0.00000 0.00000 0.00130 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00036 0.00000 91 7 H 1S 0.04165 0.03186 0.00833 0.00071 0.00432 92 2S 0.03249 0.02563 0.00812 0.00053 0.00446 93 8 H 1S -0.00450 0.00055 -0.00294 -0.00012 0.00000 94 2S -0.01724 0.00095 -0.01175 -0.00054 0.00016 95 9 H 1S 0.00008 -0.00004 0.00027 0.00000 0.00000 96 2S 0.00130 -0.00031 0.00330 0.00003 -0.00001 97 10 H 1S 0.00005 0.00007 0.00005 0.00004 0.00000 98 2S 0.00074 0.00064 0.00051 0.00096 0.00000 99 11 H 1S 0.00007 0.00006 0.00004 -0.00003 0.00000 100 2S 0.00079 0.00091 0.00039 -0.00035 -0.00002 101 12 H 1S -0.00303 -0.00051 -0.00095 0.00000 -0.00003 102 2S -0.00969 -0.00233 -0.00607 -0.00001 -0.00070 103 13 H 1S 0.00001 0.00002 0.00000 0.00000 0.00000 104 2S 0.00031 0.00040 0.00007 -0.00005 0.00000 105 14 H 1S -0.00009 -0.00013 0.00001 -0.00062 0.00000 106 2S -0.00049 0.00001 0.00000 -0.00459 -0.00003 11 12 13 14 15 11 4YY 0.00132 12 4ZZ 0.00009 0.00089 13 4XY 0.00000 0.00000 0.00130 14 4XZ 0.00000 0.00000 0.00000 0.00044 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00063 16 2 C 1S -0.00020 0.00000 0.00000 0.00000 -0.00001 17 2S 0.00339 -0.00025 0.00000 0.00000 0.00008 18 2PX 0.00000 0.00000 0.00159 0.00003 0.00000 19 2PY 0.00251 -0.00056 0.00000 0.00000 0.00019 20 2PZ 0.00017 0.00001 0.00000 0.00000 0.00144 21 3S 0.00364 -0.00049 0.00000 0.00000 0.00003 22 3PX 0.00000 0.00000 0.00022 0.00000 0.00000 23 3PY 0.00132 -0.00045 0.00000 0.00000 0.00003 24 3PZ 0.00011 -0.00004 0.00000 0.00000 0.00124 25 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 26 4YY -0.00003 -0.00006 0.00000 0.00000 0.00000 27 4ZZ -0.00006 0.00001 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.00023 -0.00001 0.00000 29 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00010 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00001 0.00000 0.00002 0.00000 0.00000 33 2PX 0.00003 0.00000 0.00003 0.00000 0.00000 34 2PY 0.00004 0.00000 0.00006 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 36 3S 0.00011 0.00002 0.00019 0.00000 0.00000 37 3PX 0.00006 -0.00001 0.00003 0.00000 -0.00001 38 3PY 0.00020 0.00001 0.00018 0.00000 0.00001 39 3PZ 0.00002 0.00000 -0.00001 -0.00006 0.00032 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00001 0.00001 -0.00002 0.00000 0.00000 52 3PX -0.00005 0.00001 -0.00005 0.00000 0.00000 53 3PY 0.00004 0.00000 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX -0.00001 0.00000 0.00000 0.00001 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00013 0.00001 0.00000 0.00001 0.00000 67 3PX -0.00029 0.00003 0.00000 0.00002 0.00000 68 3PY 0.00000 0.00000 -0.00006 0.00000 0.00000 69 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00001 0.00000 -0.00019 0.00000 0.00000 77 2S -0.00052 -0.00044 0.00173 0.00000 0.00000 78 2PX -0.00055 -0.00066 0.00217 0.00000 0.00001 79 2PY -0.00042 -0.00030 -0.00004 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00001 0.00179 0.00078 81 3S -0.00057 -0.00084 0.00084 0.00000 0.00000 82 3PX -0.00048 -0.00040 0.00009 0.00000 0.00000 83 3PY -0.00061 -0.00030 -0.00001 0.00000 0.00000 84 3PZ -0.00001 0.00000 0.00000 0.00110 0.00056 85 4XX -0.00020 -0.00003 -0.00016 0.00000 0.00000 86 4YY 0.00006 0.00001 0.00002 0.00000 0.00000 87 4ZZ 0.00001 0.00002 -0.00004 0.00000 0.00000 88 4XY 0.00001 -0.00003 0.00004 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00007 0.00003 90 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 91 7 H 1S -0.00102 -0.00072 0.00284 0.00023 0.00004 92 2S -0.00183 -0.00073 0.00065 0.00005 0.00001 93 8 H 1S 0.00002 0.00000 0.00006 0.00000 0.00000 94 2S -0.00024 0.00008 0.00032 0.00001 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00010 0.00000 0.00006 0.00000 0.00000 102 2S 0.00107 0.00009 0.00015 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 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 0.00000 -0.00002 0.00000 16 17 18 19 20 16 2 C 1S 2.05260 17 2S -0.01385 0.32772 18 2PX 0.00000 0.00000 0.42439 19 2PY 0.00000 0.00000 0.00000 0.40791 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.33801 21 3S -0.02912 0.19783 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.06002 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07743 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.13073 25 4XX -0.00158 0.00153 0.00000 0.00000 0.00000 26 4YY -0.00134 -0.00263 0.00000 0.00000 0.00000 27 4ZZ -0.00091 -0.01105 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00080 -0.00278 -0.00096 0.00000 32 2S -0.00079 0.01429 0.03576 0.01316 0.00003 33 2PX -0.00267 0.03624 0.04661 0.03117 0.00030 34 2PY -0.00100 0.01296 0.03040 0.00017 -0.00015 35 2PZ 0.00000 0.00003 0.00032 -0.00014 0.03521 36 3S -0.00066 0.01677 0.03312 0.00724 -0.00009 37 3PX -0.00149 0.01714 0.00358 0.01143 0.00020 38 3PY -0.00064 0.00949 0.00995 -0.00002 -0.00013 39 3PZ 0.00000 0.00000 0.00019 -0.00009 0.05175 40 4XX -0.00014 0.00157 -0.00144 0.00226 0.00001 41 4YY 0.00002 -0.00051 -0.00009 -0.00038 0.00000 42 4ZZ 0.00000 -0.00046 -0.00080 -0.00022 0.00000 43 4XY -0.00018 0.00174 0.00249 -0.00005 0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00208 45 4YZ 0.00000 0.00000 0.00001 0.00000 0.00062 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00005 -0.00023 0.00000 0.00000 48 2PX 0.00000 -0.00029 -0.00081 0.00000 -0.00001 49 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 50 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00005 51 3S 0.00001 -0.00081 -0.00384 0.00001 0.00010 52 3PX 0.00016 -0.00344 -0.00674 0.00001 0.00019 53 3PY 0.00000 0.00001 0.00003 0.00020 0.00000 54 3PZ 0.00000 -0.00005 -0.00028 0.00000 -0.00065 55 4XX 0.00000 0.00002 0.00012 0.00000 0.00001 56 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00001 -0.00001 -0.00001 0.00000 63 2PX 0.00000 -0.00002 -0.00002 -0.00004 0.00000 64 2PY 0.00000 -0.00001 -0.00003 0.00001 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00002 -0.00049 -0.00051 -0.00052 0.00000 67 3PX 0.00003 -0.00043 0.00046 -0.00104 0.00010 68 3PY 0.00001 -0.00018 -0.00039 0.00016 -0.00001 69 3PZ 0.00000 -0.00001 -0.00002 0.00000 -0.00002 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00008 -0.00005 -0.00030 0.00000 78 2PX 0.00000 -0.00010 -0.00004 -0.00025 0.00000 79 2PY 0.00000 -0.00023 -0.00008 -0.00056 -0.00001 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 81 3S 0.00003 -0.00131 -0.00244 -0.00116 0.00011 82 3PX 0.00006 -0.00109 -0.00027 -0.00183 -0.00004 83 3PY 0.00005 -0.00169 -0.00186 0.00107 0.00011 84 3PZ 0.00000 0.00001 0.00002 -0.00001 -0.00146 85 4XX 0.00000 -0.00001 0.00000 -0.00003 0.00000 86 4YY 0.00000 0.00003 0.00001 0.00013 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00001 0.00000 0.00007 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 91 7 H 1S 0.00000 -0.00016 -0.00013 -0.00055 -0.00001 92 2S 0.00018 -0.00253 -0.00229 -0.00831 -0.00018 93 8 H 1S -0.00200 0.03148 0.07755 0.01956 0.00171 94 2S -0.00121 0.01201 0.05116 0.01305 0.00106 95 9 H 1S 0.00000 -0.00022 -0.00024 -0.00052 0.00000 96 2S 0.00022 -0.00302 -0.00247 -0.00754 -0.00003 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00009 0.00029 -0.00001 -0.00068 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00002 0.00000 -0.00001 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00011 0.00001 0.00048 0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00012 0.00034 0.00004 -0.00005 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00001 0.00001 0.00004 0.00008 21 22 23 24 25 21 3S 0.21811 22 3PX 0.00000 0.03895 23 3PY 0.00000 0.00000 0.05153 24 3PZ 0.00000 0.00000 0.00000 0.15914 25 4XX 0.00224 0.00000 0.00000 0.00000 0.00138 26 4YY -0.00155 0.00000 0.00000 0.00000 -0.00025 27 4ZZ -0.00674 0.00000 0.00000 0.00000 -0.00002 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00020 -0.00093 -0.00057 0.00000 -0.00013 32 2S 0.01052 0.01508 0.00525 0.00002 0.00150 33 2PX 0.01489 0.00147 0.01345 0.00014 -0.00122 34 2PY 0.01051 0.00576 -0.00014 -0.00010 0.00251 35 2PZ -0.00003 0.00014 -0.00008 0.05166 0.00000 36 3S -0.00012 0.01316 0.00246 -0.00018 0.00082 37 3PX 0.00319 -0.00024 0.00786 0.00018 -0.00045 38 3PY 0.00697 0.00203 0.00147 -0.00015 0.00050 39 3PZ -0.00006 0.00016 -0.00010 0.08802 0.00001 40 4XX 0.00203 -0.00067 0.00085 0.00002 0.00018 41 4YY -0.00120 0.00002 -0.00058 0.00000 -0.00025 42 4ZZ -0.00068 -0.00046 -0.00016 -0.00001 -0.00002 43 4XY 0.00046 0.00005 -0.00004 0.00000 -0.00014 44 4XZ 0.00000 0.00000 0.00000 0.00130 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00036 0.00000 46 4 C 1S 0.00001 0.00006 0.00000 0.00000 0.00000 47 2S -0.00058 -0.00157 -0.00001 0.00001 0.00002 48 2PX -0.00129 -0.00051 -0.00005 -0.00005 0.00016 49 2PY -0.00001 -0.00002 0.00018 0.00000 0.00000 50 2PZ 0.00014 0.00015 0.00000 -0.00130 0.00000 51 3S -0.00035 -0.00595 0.00000 0.00051 0.00043 52 3PX -0.00208 -0.00155 -0.00006 0.00048 0.00102 53 3PY -0.00001 0.00000 0.00094 0.00000 0.00000 54 3PZ 0.00033 0.00001 0.00000 -0.00354 0.00003 55 4XX 0.00021 0.00039 0.00000 0.00007 0.00000 56 4YY -0.00007 -0.00011 0.00000 0.00002 0.00000 57 4ZZ -0.00001 -0.00002 0.00000 -0.00004 0.00000 58 4XY 0.00000 0.00000 -0.00008 0.00000 0.00000 59 4XZ -0.00001 0.00001 0.00000 0.00027 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00003 0.00003 0.00002 0.00000 0.00000 62 2S -0.00048 -0.00051 -0.00023 -0.00003 0.00000 63 2PX -0.00168 -0.00118 -0.00109 0.00000 0.00000 64 2PY -0.00019 -0.00037 0.00018 -0.00003 0.00000 65 2PZ -0.00003 -0.00003 -0.00002 0.00005 0.00000 66 3S -0.00427 -0.00212 -0.00187 -0.00004 0.00001 67 3PX -0.00662 -0.00193 -0.00296 0.00031 0.00005 68 3PY -0.00069 -0.00036 0.00017 -0.00003 -0.00007 69 3PZ -0.00011 -0.00009 -0.00005 0.00023 0.00000 70 4XX -0.00001 0.00006 -0.00008 0.00000 0.00000 71 4YY 0.00000 -0.00006 0.00002 0.00000 0.00000 72 4ZZ 0.00002 0.00002 0.00002 0.00000 0.00000 73 4XY 0.00002 0.00004 0.00002 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00007 0.00012 0.00000 0.00000 77 2S -0.00052 0.00070 -0.00258 0.00003 0.00000 78 2PX 0.00117 0.00034 -0.00007 0.00002 0.00000 79 2PY -0.00298 0.00211 -0.00514 -0.00003 0.00000 80 2PZ -0.00007 -0.00005 -0.00008 -0.00124 0.00000 81 3S 0.00053 -0.00082 -0.00301 0.00045 0.00004 82 3PX 0.00094 -0.00019 -0.00057 -0.00001 0.00008 83 3PY -0.00261 0.00156 -0.00138 0.00022 0.00002 84 3PZ -0.00016 -0.00011 -0.00015 -0.00707 -0.00001 85 4XX -0.00017 0.00003 -0.00032 0.00000 0.00000 86 4YY 0.00034 -0.00011 0.00071 0.00001 0.00000 87 4ZZ 0.00000 -0.00002 0.00001 0.00000 0.00000 88 4XY 0.00014 0.00002 0.00014 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 91 7 H 1S -0.00450 0.00055 -0.00294 -0.00012 0.00000 92 2S -0.01724 0.00095 -0.01175 -0.00054 0.00016 93 8 H 1S 0.04165 0.03186 0.00833 0.00071 0.00433 94 2S 0.03249 0.02563 0.00812 0.00053 0.00446 95 9 H 1S -0.00303 -0.00051 -0.00095 0.00000 -0.00003 96 2S -0.00969 -0.00233 -0.00607 -0.00001 -0.00070 97 10 H 1S -0.00009 -0.00013 0.00001 -0.00062 0.00000 98 2S -0.00049 0.00001 0.00000 -0.00459 -0.00003 99 11 H 1S 0.00001 0.00002 0.00000 0.00000 0.00000 100 2S 0.00031 0.00040 0.00007 -0.00005 0.00000 101 12 H 1S 0.00008 -0.00004 0.00027 0.00000 0.00000 102 2S 0.00130 -0.00031 0.00330 0.00003 -0.00001 103 13 H 1S 0.00007 0.00006 0.00004 -0.00003 0.00000 104 2S 0.00079 0.00091 0.00039 -0.00035 -0.00002 105 14 H 1S 0.00005 0.00007 0.00005 0.00004 0.00000 106 2S 0.00074 0.00064 0.00051 0.00095 0.00000 26 27 28 29 30 26 4YY 0.00132 27 4ZZ 0.00009 0.00089 28 4XY 0.00000 0.00000 0.00130 29 4XZ 0.00000 0.00000 0.00000 0.00044 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00063 31 3 C 1S 0.00001 0.00000 -0.00019 0.00000 0.00000 32 2S -0.00052 -0.00044 0.00173 0.00000 0.00000 33 2PX -0.00055 -0.00066 0.00217 0.00000 0.00001 34 2PY -0.00042 -0.00030 -0.00004 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00001 0.00179 0.00078 36 3S -0.00057 -0.00084 0.00084 0.00000 0.00000 37 3PX -0.00048 -0.00040 0.00009 0.00000 0.00000 38 3PY -0.00061 -0.00030 -0.00001 0.00000 0.00000 39 3PZ -0.00001 0.00000 0.00000 0.00110 0.00056 40 4XX -0.00020 -0.00003 -0.00016 0.00000 0.00000 41 4YY 0.00006 0.00001 0.00002 0.00000 0.00000 42 4ZZ 0.00001 0.00002 -0.00004 0.00000 0.00000 43 4XY 0.00001 -0.00003 0.00004 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00007 0.00003 45 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX -0.00001 0.00000 0.00000 0.00001 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00013 0.00001 0.00000 0.00001 0.00000 52 3PX -0.00029 0.00003 0.00000 0.00002 0.00000 53 3PY 0.00000 0.00000 -0.00006 0.00000 0.00000 54 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00001 0.00001 -0.00002 0.00000 0.00000 67 3PX -0.00005 0.00001 -0.00005 0.00000 0.00000 68 3PY 0.00004 0.00000 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 0.00000 0.00002 0.00000 0.00000 78 2PX 0.00003 0.00000 0.00003 0.00000 0.00000 79 2PY 0.00004 0.00000 0.00006 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 81 3S 0.00011 0.00002 0.00019 0.00000 0.00000 82 3PX 0.00006 -0.00001 0.00003 0.00000 -0.00001 83 3PY 0.00020 0.00001 0.00018 0.00000 0.00001 84 3PZ 0.00002 0.00000 -0.00001 -0.00006 0.00032 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00002 0.00000 0.00006 0.00000 0.00000 92 2S -0.00024 0.00008 0.00032 0.00001 0.00000 93 8 H 1S -0.00102 -0.00072 0.00284 0.00023 0.00004 94 2S -0.00183 -0.00073 0.00065 0.00005 0.00001 95 9 H 1S 0.00010 0.00000 0.00006 0.00000 0.00000 96 2S 0.00107 0.00009 0.00015 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00001 0.00000 -0.00002 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 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 -0.00001 31 32 33 34 35 31 3 C 1S 2.05315 32 2S -0.01402 0.32779 33 2PX 0.00000 0.00000 0.41289 34 2PY 0.00000 0.00000 0.00000 0.41594 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.33598 36 3S -0.03044 0.21282 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07712 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07444 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.13466 40 4XX -0.00130 -0.00306 0.00000 0.00000 0.00000 41 4YY -0.00162 0.00203 0.00000 0.00000 0.00000 42 4ZZ -0.00090 -0.01123 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00022 -0.00109 -0.00032 -0.00004 47 2S -0.00020 0.00530 0.02055 0.00567 0.00077 48 2PX -0.00123 0.02401 0.04762 0.01756 0.00223 49 2PY -0.00029 0.00577 0.01657 -0.00021 0.00030 50 2PZ -0.00004 0.00092 0.00251 0.00075 0.00186 51 3S -0.00013 0.00584 0.02583 0.01002 0.00181 52 3PX -0.00166 0.02134 0.01534 0.01019 0.00156 53 3PY -0.00030 0.00330 0.00974 -0.00190 0.00002 54 3PZ -0.00005 0.00077 0.00176 0.00045 0.00131 55 4XX -0.00009 0.00182 0.00011 0.00158 0.00021 56 4YY 0.00000 -0.00014 -0.00014 -0.00015 0.00002 57 4ZZ 0.00000 -0.00034 -0.00054 -0.00014 0.00003 58 4XY -0.00007 0.00112 0.00178 -0.00002 0.00012 59 4XZ -0.00001 0.00013 0.00020 0.00009 0.00085 60 4YZ 0.00000 0.00004 0.00010 0.00000 0.00020 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00003 -0.00005 -0.00011 0.00000 63 2PX 0.00000 -0.00004 -0.00005 -0.00006 0.00000 64 2PY 0.00000 -0.00013 -0.00015 -0.00033 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 -0.00028 -0.00079 -0.00227 -0.00001 67 3PX 0.00001 -0.00031 -0.00036 0.00034 0.00015 68 3PY 0.00010 -0.00191 -0.00164 -0.00364 0.00007 69 3PZ 0.00000 0.00000 -0.00001 -0.00011 0.00007 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00001 0.00001 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00001 0.00003 0.00004 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00001 0.00000 -0.00002 0.00000 78 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 79 2PY 0.00000 -0.00002 0.00000 -0.00007 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 81 3S 0.00003 -0.00070 0.00000 -0.00149 0.00003 82 3PX 0.00000 0.00000 -0.00033 0.00000 0.00000 83 3PY 0.00005 -0.00079 0.00000 -0.00080 0.00002 84 3PZ 0.00000 0.00001 0.00000 -0.00003 -0.00146 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00014 0.00028 0.00027 -0.00001 93 8 H 1S 0.00000 -0.00022 -0.00074 -0.00001 -0.00001 94 2S 0.00025 -0.00338 -0.01109 -0.00004 -0.00010 95 9 H 1S -0.00200 0.03155 0.00007 0.09757 0.00100 96 2S -0.00123 0.01321 -0.00007 0.06346 0.00067 97 10 H 1S 0.00000 -0.00018 -0.00033 -0.00004 -0.00014 98 2S 0.00019 -0.00320 -0.00366 -0.00061 -0.00417 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00010 0.00016 0.00019 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 -0.00014 -0.00052 0.00000 0.00000 104 2S 0.00015 -0.00227 -0.00705 0.00000 -0.00019 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00005 0.00007 0.00000 0.00036 36 37 38 39 40 36 3S 0.23917 37 3PX 0.00000 0.05111 38 3PY 0.00000 0.00000 0.04782 39 3PZ 0.00000 0.00000 0.00000 0.17107 40 4XX -0.00305 0.00000 0.00000 0.00000 0.00135 41 4YY 0.00303 0.00000 0.00000 0.00000 -0.00034 42 4ZZ -0.00731 0.00000 0.00000 0.00000 0.00011 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00030 -0.00051 -0.00015 -0.00006 -0.00008 47 2S 0.00262 0.00972 0.00365 0.00072 0.00159 48 2PX 0.02139 0.01030 0.00293 0.00086 -0.00045 49 2PY 0.00335 0.00944 -0.00126 -0.00013 0.00151 50 2PZ 0.00019 0.00138 -0.00007 -0.00005 0.00021 51 3S -0.00600 0.01139 0.00614 0.00231 0.00276 52 3PX 0.01498 0.00108 0.00150 0.00077 -0.00005 53 3PY 0.00064 0.00695 -0.00144 -0.00024 0.00102 54 3PZ 0.00002 0.00114 -0.00005 -0.00216 0.00014 55 4XX 0.00189 0.00037 0.00046 0.00021 0.00009 56 4YY -0.00011 -0.00015 -0.00040 0.00011 -0.00009 57 4ZZ -0.00085 -0.00082 0.00005 -0.00017 0.00000 58 4XY 0.00051 0.00020 0.00015 0.00003 -0.00010 59 4XZ 0.00008 0.00002 0.00002 0.00092 -0.00003 60 4YZ 0.00001 0.00003 0.00000 0.00017 0.00002 61 5 C 1S 0.00000 0.00005 0.00003 0.00000 0.00000 62 2S -0.00022 -0.00077 -0.00081 -0.00006 0.00000 63 2PX -0.00031 -0.00055 0.00105 0.00003 0.00000 64 2PY -0.00157 -0.00215 -0.00153 -0.00007 -0.00001 65 2PZ 0.00006 0.00003 0.00007 0.00023 0.00000 66 3S 0.00105 -0.00268 -0.00320 -0.00013 -0.00009 67 3PX 0.00049 -0.00014 0.00324 0.00035 0.00000 68 3PY -0.00452 -0.00359 -0.00347 0.00000 -0.00027 69 3PZ 0.00015 0.00002 0.00002 0.00076 0.00000 70 4XX -0.00001 0.00004 0.00001 -0.00001 0.00000 71 4YY 0.00005 0.00000 0.00009 -0.00001 0.00000 72 4ZZ -0.00003 0.00001 -0.00007 0.00001 0.00000 73 4XY 0.00007 0.00007 0.00003 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00006 0.00000 75 4YZ 0.00000 -0.00001 0.00000 0.00004 0.00000 76 6 C 1S 0.00003 0.00000 0.00005 0.00000 0.00000 77 2S -0.00070 0.00000 -0.00079 0.00001 0.00000 78 2PX 0.00000 -0.00033 0.00000 0.00000 0.00000 79 2PY -0.00149 0.00000 -0.00080 -0.00003 0.00000 80 2PZ 0.00003 0.00000 0.00002 -0.00146 0.00000 81 3S -0.00527 0.00000 -0.00502 0.00014 0.00002 82 3PX 0.00000 -0.00096 0.00000 0.00000 0.00000 83 3PY -0.00502 0.00000 -0.00218 0.00002 0.00001 84 3PZ 0.00014 0.00000 0.00002 -0.00852 0.00000 85 4XX 0.00002 0.00000 0.00001 0.00000 0.00000 86 4YY 0.00001 0.00000 0.00002 0.00000 0.00000 87 4ZZ 0.00001 0.00000 0.00001 0.00000 0.00000 88 4XY 0.00000 -0.00004 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00012 0.00018 0.00009 -0.00001 0.00000 92 2S 0.00185 0.00197 0.00143 -0.00009 0.00001 93 8 H 1S -0.00405 -0.00240 -0.00021 -0.00001 0.00014 94 2S -0.01553 -0.01236 -0.00061 -0.00008 0.00096 95 9 H 1S 0.03841 0.00013 0.04530 0.00038 -0.00130 96 2S 0.02286 -0.00001 0.04193 0.00034 -0.00357 97 10 H 1S -0.00114 -0.00246 0.00040 -0.00296 0.00001 98 2S -0.00440 -0.00548 0.00049 -0.01457 -0.00015 99 11 H 1S 0.00005 0.00016 0.00000 0.00001 0.00000 100 2S 0.00079 0.00160 0.00042 0.00004 0.00001 101 12 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 102 2S 0.00016 0.00000 0.00004 0.00000 0.00000 103 13 H 1S -0.00246 -0.00199 0.00006 -0.00024 0.00012 104 2S -0.00800 -0.00735 0.00010 -0.00105 0.00074 105 14 H 1S -0.00011 -0.00001 -0.00022 0.00019 0.00000 106 2S -0.00103 0.00019 -0.00079 0.00260 -0.00001 41 42 43 44 45 41 4YY 0.00187 42 4ZZ -0.00003 0.00093 43 4XY 0.00000 0.00000 0.00094 44 4XZ 0.00000 0.00000 0.00000 0.00077 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00021 46 4 C 1S 0.00001 0.00000 -0.00007 -0.00001 0.00000 47 2S -0.00025 -0.00016 0.00106 0.00010 0.00002 48 2PX -0.00034 -0.00041 0.00186 0.00020 0.00006 49 2PY -0.00016 -0.00007 -0.00003 0.00007 0.00000 50 2PZ -0.00001 0.00002 0.00009 0.00094 0.00013 51 3S -0.00134 -0.00032 0.00064 0.00004 0.00001 52 3PX -0.00081 -0.00048 0.00026 0.00002 0.00002 53 3PY -0.00057 -0.00001 0.00003 0.00002 0.00000 54 3PZ -0.00002 -0.00007 0.00003 0.00059 0.00007 55 4XX -0.00010 -0.00004 -0.00005 -0.00002 0.00000 56 4YY 0.00002 0.00000 0.00000 -0.00002 0.00000 57 4ZZ 0.00000 0.00002 -0.00002 -0.00001 0.00000 58 4XY 0.00001 -0.00002 0.00002 0.00001 0.00000 59 4XZ 0.00001 0.00000 0.00001 -0.00010 0.00001 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00001 0.00000 0.00001 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00006 0.00000 0.00005 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00019 -0.00001 0.00006 0.00000 0.00000 67 3PX -0.00001 0.00000 0.00001 0.00000 0.00000 68 3PY 0.00057 -0.00002 0.00012 0.00001 0.00000 69 3PZ 0.00001 0.00000 0.00000 -0.00001 0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00001 0.00001 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 83 3PY 0.00002 0.00001 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00002 0.00000 0.00000 0.00000 0.00000 93 8 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 94 2S -0.00042 0.00012 -0.00007 0.00001 0.00000 95 9 H 1S 0.00753 -0.00072 0.00002 0.00000 0.00015 96 2S 0.00670 -0.00077 0.00001 0.00000 0.00003 97 10 H 1S 0.00000 0.00002 0.00000 0.00010 0.00001 98 2S 0.00000 0.00031 -0.00005 0.00041 0.00001 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00002 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S -0.00001 0.00000 0.00000 0.00002 0.00000 104 2S -0.00025 -0.00004 -0.00003 0.00009 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00002 -0.00001 -0.00002 0.00000 46 47 48 49 50 46 4 C 1S 2.05056 47 2S -0.01168 0.30539 48 2PX 0.00000 0.00000 0.39556 49 2PY 0.00000 0.00000 0.00000 0.38773 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.40007 51 3S -0.03431 0.22885 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.10540 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.09650 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.10478 55 4XX -0.00133 -0.00214 0.00000 0.00000 0.00000 56 4YY -0.00122 -0.00383 0.00000 0.00000 0.00000 57 4ZZ -0.00141 -0.00032 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00015 0.00000 -0.00111 -0.00007 62 2S -0.00015 0.00386 0.00000 0.02314 0.00152 63 2PX 0.00000 0.00000 0.00063 0.00000 0.00000 64 2PY -0.00111 0.02314 0.00000 0.07096 0.00541 65 2PZ -0.00007 0.00152 0.00000 0.00541 -0.00072 66 3S 0.00028 0.00210 0.00000 0.02859 0.00117 67 3PX 0.00000 0.00000 -0.00041 0.00000 0.00000 68 3PY -0.00144 0.01922 0.00000 0.02835 0.00314 69 3PZ -0.00011 0.00159 0.00000 0.00369 -0.00169 70 4XX 0.00000 -0.00023 0.00000 -0.00071 0.00000 71 4YY -0.00011 0.00236 0.00000 0.00174 0.00062 72 4ZZ 0.00000 -0.00025 0.00000 -0.00049 0.00003 73 4XY 0.00000 0.00000 0.00110 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00003 0.00000 0.00000 75 4YZ -0.00002 0.00030 0.00000 0.00070 0.00058 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00003 -0.00004 -0.00013 0.00000 78 2PX 0.00000 -0.00005 -0.00005 -0.00015 0.00000 79 2PY 0.00000 -0.00011 -0.00006 -0.00033 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 -0.00022 -0.00031 -0.00157 0.00006 82 3PX 0.00005 -0.00077 -0.00055 -0.00215 0.00003 83 3PY 0.00003 -0.00081 0.00105 -0.00153 0.00007 84 3PZ 0.00000 -0.00006 0.00003 -0.00007 0.00023 85 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 86 4YY 0.00000 0.00001 0.00000 0.00006 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00001 0.00000 0.00005 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00009 0.00044 0.00002 0.00001 95 9 H 1S 0.00000 -0.00015 -0.00023 -0.00037 -0.00002 96 2S 0.00019 -0.00277 -0.00399 -0.00583 -0.00032 97 10 H 1S -0.00151 0.02548 0.00494 0.00088 0.08809 98 2S -0.00046 0.00880 0.00308 0.00052 0.05921 99 11 H 1S 0.00000 -0.00012 -0.00007 -0.00042 -0.00001 100 2S 0.00013 -0.00205 -0.00093 -0.00631 -0.00012 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00007 0.00003 0.00032 0.00000 103 13 H 1S -0.00159 0.02669 0.04907 0.02060 0.02569 104 2S -0.00067 0.01081 0.03210 0.01409 0.01763 105 14 H 1S 0.00000 -0.00013 -0.00001 -0.00021 -0.00027 106 2S 0.00013 -0.00231 -0.00006 -0.00316 -0.00444 51 52 53 54 55 51 3S 0.28771 52 3PX 0.00000 0.09316 53 3PY 0.00000 0.00000 0.07755 54 3PZ 0.00000 0.00000 0.00000 0.08547 55 4XX -0.00057 0.00000 0.00000 0.00000 0.00114 56 4YY -0.00313 0.00000 0.00000 0.00000 -0.00005 57 4ZZ -0.00014 0.00000 0.00000 0.00000 -0.00014 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00028 0.00000 -0.00144 -0.00011 0.00000 62 2S 0.00210 0.00000 0.01922 0.00159 -0.00023 63 2PX 0.00000 -0.00041 0.00000 0.00000 0.00000 64 2PY 0.02859 0.00000 0.02835 0.00369 -0.00071 65 2PZ 0.00117 0.00000 0.00314 -0.00169 0.00000 66 3S -0.00891 0.00000 0.02174 0.00104 -0.00101 67 3PX 0.00000 -0.00357 0.00000 0.00000 0.00000 68 3PY 0.02174 0.00000 0.01065 0.00265 -0.00160 69 3PZ 0.00104 0.00000 0.00265 -0.00290 -0.00003 70 4XX -0.00101 0.00000 -0.00160 -0.00003 0.00001 71 4YY 0.00329 0.00000 0.00128 0.00045 0.00000 72 4ZZ -0.00080 0.00000 -0.00075 -0.00021 0.00000 73 4XY 0.00000 0.00074 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00006 0.00000 0.00000 0.00000 75 4YZ 0.00017 0.00000 0.00011 0.00046 -0.00001 76 6 C 1S 0.00000 0.00001 0.00010 0.00000 0.00000 77 2S -0.00028 -0.00031 -0.00191 0.00000 0.00000 78 2PX -0.00079 -0.00036 -0.00164 -0.00001 0.00000 79 2PY -0.00227 0.00034 -0.00364 -0.00011 0.00000 80 2PZ -0.00001 0.00015 0.00007 0.00007 0.00000 81 3S 0.00105 0.00049 -0.00452 0.00015 -0.00001 82 3PX -0.00268 -0.00014 -0.00359 0.00002 0.00004 83 3PY -0.00320 0.00324 -0.00347 0.00002 0.00001 84 3PZ -0.00013 0.00035 0.00000 0.00076 -0.00001 85 4XX -0.00009 0.00000 -0.00027 0.00000 0.00000 86 4YY 0.00019 -0.00001 0.00057 0.00001 0.00000 87 4ZZ -0.00001 0.00000 -0.00002 0.00000 0.00000 88 4XY 0.00006 0.00001 0.00012 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00001 -0.00001 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00007 -0.00012 -0.00005 0.00000 0.00000 93 8 H 1S 0.00008 0.00025 0.00002 0.00001 0.00000 94 2S 0.00143 0.00369 0.00021 0.00010 -0.00001 95 9 H 1S -0.00385 -0.00239 -0.00240 -0.00018 -0.00002 96 2S -0.01425 -0.00896 -0.00964 -0.00067 -0.00046 97 10 H 1S 0.02959 0.00407 0.00077 0.05959 -0.00090 98 2S 0.00338 0.00345 0.00069 0.06167 -0.00231 99 11 H 1S -0.00226 -0.00031 -0.00253 -0.00007 0.00001 100 2S -0.00688 -0.00109 -0.00982 -0.00021 0.00027 101 12 H 1S 0.00006 -0.00001 0.00021 0.00000 0.00000 102 2S 0.00085 0.00007 0.00270 0.00001 0.00000 103 13 H 1S 0.03158 0.03237 0.01347 0.01557 0.00141 104 2S 0.00887 0.03136 0.01389 0.01642 0.00219 105 14 H 1S -0.00156 -0.00035 -0.00175 -0.00196 0.00000 106 2S -0.00527 -0.00076 -0.00527 -0.00857 -0.00012 56 57 58 59 60 56 4YY 0.00124 57 4ZZ -0.00018 0.00168 58 4XY 0.00000 0.00000 0.00119 59 4XZ 0.00000 0.00000 0.00000 0.00094 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00066 61 5 C 1S -0.00011 0.00000 0.00000 0.00000 -0.00002 62 2S 0.00236 -0.00025 0.00000 0.00000 0.00030 63 2PX 0.00000 0.00000 0.00110 0.00003 0.00000 64 2PY 0.00174 -0.00049 0.00000 0.00000 0.00070 65 2PZ 0.00062 0.00003 0.00000 0.00000 0.00058 66 3S 0.00329 -0.00080 0.00000 0.00000 0.00017 67 3PX 0.00000 0.00000 0.00074 0.00006 0.00000 68 3PY 0.00128 -0.00075 0.00000 0.00000 0.00011 69 3PZ 0.00045 -0.00021 0.00000 0.00000 0.00046 70 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 71 4YY 0.00001 -0.00004 0.00000 0.00000 -0.00003 72 4ZZ -0.00004 0.00002 0.00000 0.00000 -0.00001 73 4XY 0.00000 0.00000 -0.00015 0.00001 0.00000 74 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 75 4YZ -0.00003 -0.00001 0.00000 0.00000 -0.00006 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00001 0.00000 0.00000 78 2PX 0.00001 0.00000 0.00003 0.00000 0.00000 79 2PY 0.00001 0.00000 0.00004 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00005 -0.00003 0.00007 0.00000 0.00000 82 3PX 0.00000 0.00001 0.00007 0.00000 -0.00001 83 3PY 0.00009 -0.00007 0.00003 0.00000 0.00000 84 3PZ -0.00001 0.00001 0.00000 -0.00006 0.00004 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00005 0.00000 0.00004 0.00000 0.00000 96 2S 0.00064 0.00008 0.00007 0.00000 -0.00001 97 10 H 1S -0.00094 0.00662 0.00002 0.00083 0.00021 98 2S -0.00235 0.00642 0.00000 0.00025 0.00006 99 11 H 1S 0.00005 -0.00001 0.00004 0.00000 0.00001 100 2S 0.00015 -0.00022 0.00019 0.00000 0.00004 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 103 13 H 1S -0.00052 -0.00037 0.00207 0.00214 0.00099 104 2S -0.00056 -0.00096 0.00046 0.00050 0.00022 105 14 H 1S -0.00001 0.00004 0.00000 0.00000 0.00007 106 2S -0.00040 0.00070 0.00002 -0.00003 0.00027 61 62 63 64 65 61 5 C 1S 2.05056 62 2S -0.01168 0.30539 63 2PX 0.00000 0.00000 0.39556 64 2PY 0.00000 0.00000 0.00000 0.38773 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.40008 66 3S -0.03431 0.22885 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.10540 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.09650 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.10478 70 4XX -0.00133 -0.00214 0.00000 0.00000 0.00000 71 4YY -0.00122 -0.00383 0.00000 0.00000 0.00000 72 4ZZ -0.00141 -0.00032 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00020 -0.00123 -0.00029 -0.00004 77 2S -0.00022 0.00530 0.02400 0.00577 0.00092 78 2PX -0.00109 0.02054 0.04761 0.01657 0.00250 79 2PY -0.00032 0.00567 0.01756 -0.00021 0.00075 80 2PZ -0.00004 0.00077 0.00223 0.00030 0.00186 81 3S 0.00030 0.00262 0.02139 0.00335 0.00019 82 3PX -0.00051 0.00972 0.01030 0.00945 0.00138 83 3PY -0.00015 0.00365 0.00293 -0.00126 -0.00007 84 3PZ -0.00006 0.00072 0.00086 -0.00013 -0.00005 85 4XX -0.00008 0.00158 -0.00045 0.00151 0.00021 86 4YY 0.00001 -0.00025 -0.00034 -0.00016 -0.00001 87 4ZZ 0.00000 -0.00016 -0.00041 -0.00007 0.00002 88 4XY -0.00007 0.00106 0.00186 -0.00003 0.00009 89 4XZ -0.00001 0.00010 0.00020 0.00007 0.00094 90 4YZ 0.00000 0.00002 0.00006 0.00000 0.00013 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00009 0.00044 0.00002 0.00001 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00007 0.00003 0.00032 0.00000 97 10 H 1S 0.00000 -0.00013 -0.00001 -0.00021 -0.00027 98 2S 0.00013 -0.00231 -0.00006 -0.00316 -0.00444 99 11 H 1S -0.00159 0.02669 0.04907 0.02059 0.02570 100 2S -0.00067 0.01081 0.03210 0.01409 0.01763 101 12 H 1S 0.00000 -0.00015 -0.00023 -0.00037 -0.00002 102 2S 0.00019 -0.00277 -0.00399 -0.00583 -0.00032 103 13 H 1S 0.00000 -0.00012 -0.00007 -0.00042 -0.00001 104 2S 0.00013 -0.00205 -0.00093 -0.00631 -0.00012 105 14 H 1S -0.00151 0.02548 0.00494 0.00088 0.08809 106 2S -0.00046 0.00880 0.00308 0.00051 0.05921 66 67 68 69 70 66 3S 0.28771 67 3PX 0.00000 0.09317 68 3PY 0.00000 0.00000 0.07755 69 3PZ 0.00000 0.00000 0.00000 0.08547 70 4XX -0.00057 0.00000 0.00000 0.00000 0.00114 71 4YY -0.00313 0.00000 0.00000 0.00000 -0.00005 72 4ZZ -0.00014 0.00000 0.00000 0.00000 -0.00014 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.00013 -0.00166 -0.00030 -0.00005 -0.00009 77 2S 0.00584 0.02134 0.00330 0.00077 0.00182 78 2PX 0.02583 0.01534 0.00975 0.00176 0.00011 79 2PY 0.01002 0.01019 -0.00190 0.00045 0.00158 80 2PZ 0.00181 0.00156 0.00002 0.00131 0.00021 81 3S -0.00600 0.01498 0.00064 0.00002 0.00189 82 3PX 0.01139 0.00108 0.00695 0.00114 0.00037 83 3PY 0.00614 0.00150 -0.00144 -0.00005 0.00046 84 3PZ 0.00231 0.00077 -0.00024 -0.00216 0.00021 85 4XX 0.00276 -0.00005 0.00102 0.00014 0.00009 86 4YY -0.00134 -0.00081 -0.00057 -0.00002 -0.00010 87 4ZZ -0.00032 -0.00048 -0.00001 -0.00007 -0.00004 88 4XY 0.00064 0.00026 0.00003 0.00003 -0.00005 89 4XZ 0.00004 0.00002 0.00002 0.00059 -0.00002 90 4YZ 0.00001 0.00002 0.00000 0.00007 0.00000 91 7 H 1S 0.00008 0.00025 0.00002 0.00001 0.00000 92 2S 0.00143 0.00369 0.00021 0.00010 -0.00001 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00007 -0.00012 -0.00005 0.00000 0.00000 95 9 H 1S 0.00006 -0.00001 0.00021 0.00000 0.00000 96 2S 0.00085 0.00007 0.00270 0.00001 0.00000 97 10 H 1S -0.00156 -0.00035 -0.00175 -0.00196 0.00000 98 2S -0.00527 -0.00076 -0.00527 -0.00857 -0.00012 99 11 H 1S 0.03158 0.03237 0.01346 0.01558 0.00141 100 2S 0.00887 0.03137 0.01389 0.01642 0.00219 101 12 H 1S -0.00385 -0.00239 -0.00240 -0.00018 -0.00002 102 2S -0.01425 -0.00896 -0.00964 -0.00067 -0.00046 103 13 H 1S -0.00226 -0.00031 -0.00253 -0.00007 0.00001 104 2S -0.00688 -0.00109 -0.00982 -0.00021 0.00027 105 14 H 1S 0.02959 0.00407 0.00077 0.05959 -0.00090 106 2S 0.00338 0.00345 0.00069 0.06167 -0.00231 71 72 73 74 75 71 4YY 0.00124 72 4ZZ -0.00018 0.00168 73 4XY 0.00000 0.00000 0.00119 74 4XZ 0.00000 0.00000 0.00000 0.00094 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00066 76 6 C 1S 0.00000 0.00000 -0.00007 -0.00001 0.00000 77 2S -0.00014 -0.00034 0.00112 0.00013 0.00004 78 2PX -0.00014 -0.00054 0.00178 0.00020 0.00010 79 2PY -0.00015 -0.00014 -0.00002 0.00009 0.00000 80 2PZ 0.00002 0.00003 0.00012 0.00085 0.00020 81 3S -0.00011 -0.00085 0.00051 0.00008 0.00001 82 3PX -0.00015 -0.00082 0.00020 0.00002 0.00003 83 3PY -0.00040 0.00005 0.00015 0.00002 0.00000 84 3PZ 0.00011 -0.00017 0.00003 0.00092 0.00017 85 4XX -0.00009 0.00000 -0.00010 -0.00003 0.00002 86 4YY 0.00002 0.00000 0.00001 0.00001 0.00000 87 4ZZ 0.00000 0.00002 -0.00002 0.00000 0.00000 88 4XY 0.00000 -0.00002 0.00002 0.00001 0.00000 89 4XZ -0.00002 -0.00001 0.00001 -0.00010 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 97 10 H 1S -0.00001 0.00004 0.00000 0.00000 0.00007 98 2S -0.00040 0.00070 0.00002 -0.00003 0.00027 99 11 H 1S -0.00052 -0.00037 0.00207 0.00214 0.00099 100 2S -0.00056 -0.00096 0.00046 0.00050 0.00022 101 12 H 1S 0.00005 0.00000 0.00004 0.00000 0.00000 102 2S 0.00064 0.00008 0.00007 0.00000 -0.00001 103 13 H 1S 0.00005 -0.00001 0.00004 0.00000 0.00001 104 2S 0.00015 -0.00022 0.00019 0.00000 0.00004 105 14 H 1S -0.00094 0.00662 0.00002 0.00083 0.00021 106 2S -0.00235 0.00642 0.00000 0.00025 0.00006 76 77 78 79 80 76 6 C 1S 2.05315 77 2S -0.01402 0.32779 78 2PX 0.00000 0.00000 0.41289 79 2PY 0.00000 0.00000 0.00000 0.41594 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.33598 81 3S -0.03044 0.21282 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.07713 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.07444 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.13466 85 4XX -0.00130 -0.00306 0.00000 0.00000 0.00000 86 4YY -0.00162 0.00203 0.00000 0.00000 0.00000 87 4ZZ -0.00090 -0.01123 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00022 -0.00074 -0.00001 -0.00001 92 2S 0.00025 -0.00338 -0.01109 -0.00004 -0.00010 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00014 0.00028 0.00027 -0.00001 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 -0.00005 0.00007 0.00000 0.00036 99 11 H 1S 0.00000 -0.00014 -0.00052 0.00000 0.00000 100 2S 0.00015 -0.00227 -0.00705 0.00000 -0.00019 101 12 H 1S -0.00200 0.03155 0.00007 0.09757 0.00100 102 2S -0.00123 0.01321 -0.00007 0.06346 0.00067 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00010 0.00016 0.00019 0.00000 105 14 H 1S 0.00000 -0.00018 -0.00033 -0.00004 -0.00014 106 2S 0.00019 -0.00320 -0.00366 -0.00061 -0.00417 81 82 83 84 85 81 3S 0.23917 82 3PX 0.00000 0.05112 83 3PY 0.00000 0.00000 0.04782 84 3PZ 0.00000 0.00000 0.00000 0.17107 85 4XX -0.00305 0.00000 0.00000 0.00000 0.00135 86 4YY 0.00303 0.00000 0.00000 0.00000 -0.00034 87 4ZZ -0.00731 0.00000 0.00000 0.00000 0.00011 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00405 -0.00240 -0.00021 -0.00001 0.00014 92 2S -0.01553 -0.01236 -0.00061 -0.00008 0.00096 93 8 H 1S 0.00012 0.00018 0.00009 -0.00001 0.00000 94 2S 0.00185 0.00197 0.00143 -0.00009 0.00001 95 9 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 96 2S 0.00016 0.00000 0.00004 0.00000 0.00000 97 10 H 1S -0.00011 -0.00001 -0.00022 0.00019 0.00000 98 2S -0.00103 0.00019 -0.00079 0.00260 -0.00001 99 11 H 1S -0.00246 -0.00199 0.00006 -0.00024 0.00012 100 2S -0.00800 -0.00735 0.00010 -0.00105 0.00074 101 12 H 1S 0.03841 0.00013 0.04530 0.00039 -0.00130 102 2S 0.02285 -0.00001 0.04193 0.00034 -0.00357 103 13 H 1S 0.00005 0.00016 0.00000 0.00001 0.00000 104 2S 0.00079 0.00160 0.00042 0.00004 0.00001 105 14 H 1S -0.00114 -0.00246 0.00040 -0.00296 0.00001 106 2S -0.00440 -0.00548 0.00049 -0.01457 -0.00015 86 87 88 89 90 86 4YY 0.00187 87 4ZZ -0.00003 0.00093 88 4XY 0.00000 0.00000 0.00094 89 4XZ 0.00000 0.00000 0.00000 0.00077 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00021 91 7 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 92 2S -0.00042 0.00012 -0.00007 0.00001 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00001 0.00002 -0.00001 -0.00002 0.00000 99 11 H 1S -0.00001 0.00000 0.00000 0.00002 0.00000 100 2S -0.00025 -0.00004 -0.00003 0.00009 0.00000 101 12 H 1S 0.00753 -0.00072 0.00002 0.00000 0.00015 102 2S 0.00670 -0.00077 0.00001 0.00000 0.00003 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00002 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00002 0.00000 0.00010 0.00001 106 2S 0.00000 0.00031 -0.00005 0.00041 0.00001 91 92 93 94 95 91 7 H 1S 0.21754 92 2S 0.11603 0.16617 93 8 H 1S -0.00001 -0.00082 0.21754 94 2S -0.00082 -0.00411 0.11603 0.16617 95 9 H 1S 0.00000 0.00000 -0.00001 -0.00091 0.21683 96 2S 0.00000 -0.00016 -0.00102 -0.00563 0.11416 97 10 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 98 2S 0.00000 0.00001 0.00000 -0.00017 0.00015 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00014 0.00000 0.00001 0.00000 101 12 H 1S -0.00001 -0.00091 0.00000 0.00000 0.00000 102 2S -0.00102 -0.00563 0.00000 -0.00016 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 104 2S 0.00000 0.00001 0.00000 -0.00014 -0.00076 105 14 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00017 0.00000 0.00001 0.00000 96 97 98 99 100 96 2S 0.15950 97 10 H 1S 0.00017 0.21301 98 2S 0.00192 0.11495 0.16680 99 11 H 1S 0.00000 -0.00003 -0.00154 0.21418 100 2S -0.00015 -0.00122 -0.00632 0.11420 0.15839 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00076 102 2S 0.00001 0.00000 -0.00005 -0.00065 -0.00271 103 13 H 1S -0.00065 -0.00043 -0.00758 0.00000 0.00012 104 2S -0.00271 -0.00719 -0.02267 0.00012 0.00106 105 14 H 1S 0.00000 0.00000 0.00046 -0.00043 -0.00719 106 2S -0.00005 0.00046 0.00548 -0.00758 -0.02267 101 102 103 104 105 101 12 H 1S 0.21683 102 2S 0.11416 0.15950 103 13 H 1S 0.00000 0.00000 0.21418 104 2S 0.00000 -0.00015 0.11420 0.15840 105 14 H 1S 0.00000 0.00017 -0.00003 -0.00122 0.21301 106 2S 0.00015 0.00192 -0.00154 -0.00632 0.11495 106 106 2S 0.16679 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70837 3 2PX 0.76079 4 2PY 0.73434 5 2PZ 0.57777 6 3S 0.50172 7 3PX 0.19968 8 3PY 0.19936 9 3PZ 0.43311 10 4XX 0.01116 11 4YY 0.00135 12 4ZZ -0.02373 13 4XY 0.01178 14 4XZ 0.00373 15 4YZ 0.00530 16 2 C 1S 1.99184 17 2S 0.70837 18 2PX 0.76079 19 2PY 0.73434 20 2PZ 0.57778 21 3S 0.50171 22 3PX 0.19969 23 3PY 0.19936 24 3PZ 0.43311 25 4XX 0.01116 26 4YY 0.00135 27 4ZZ -0.02373 28 4XY 0.01177 29 4XZ 0.00373 30 4YZ 0.00530 31 3 C 1S 1.99186 32 2S 0.70819 33 2PX 0.74659 34 2PY 0.73950 35 2PZ 0.56640 36 3S 0.52844 37 3PX 0.17775 38 3PY 0.23345 39 3PZ 0.41767 40 4XX 0.00061 41 4YY 0.01392 42 4ZZ -0.02388 43 4XY 0.00956 44 4XZ 0.00669 45 4YZ 0.00182 46 4 C 1S 1.99209 47 2S 0.67957 48 2PX 0.70646 49 2PY 0.69337 50 2PZ 0.70841 51 3S 0.59896 52 3PX 0.30010 53 3PY 0.25673 54 3PZ 0.33749 55 4XX 0.00061 56 4YY -0.00258 57 4ZZ 0.00640 58 4XY 0.00980 59 4XZ 0.00713 60 4YZ 0.00530 61 5 C 1S 1.99209 62 2S 0.67957 63 2PX 0.70645 64 2PY 0.69337 65 2PZ 0.70841 66 3S 0.59896 67 3PX 0.30010 68 3PY 0.25673 69 3PZ 0.33748 70 4XX 0.00061 71 4YY -0.00258 72 4ZZ 0.00640 73 4XY 0.00980 74 4XZ 0.00713 75 4YZ 0.00530 76 6 C 1S 1.99186 77 2S 0.70819 78 2PX 0.74659 79 2PY 0.73950 80 2PZ 0.56639 81 3S 0.52844 82 3PX 0.17775 83 3PY 0.23345 84 3PZ 0.41768 85 4XX 0.00061 86 4YY 0.01392 87 4ZZ -0.02388 88 4XY 0.00956 89 4XZ 0.00669 90 4YZ 0.00182 91 7 H 1S 0.53372 92 2S 0.34368 93 8 H 1S 0.53372 94 2S 0.34368 95 9 H 1S 0.53325 96 2S 0.34186 97 10 H 1S 0.52382 98 2S 0.32858 99 11 H 1S 0.52697 100 2S 0.33316 101 12 H 1S 0.53325 102 2S 0.34185 103 13 H 1S 0.52697 104 2S 0.33316 105 14 H 1S 0.52383 106 2S 0.32857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.825977 0.429173 -0.031665 -0.028925 -0.030638 0.670242 2 C 0.429173 4.825975 0.670242 -0.030639 -0.028927 -0.031664 3 C -0.031665 0.670242 4.922813 0.372523 -0.028674 -0.037666 4 C -0.028925 -0.030639 0.372523 5.040181 0.362509 -0.028675 5 C -0.030638 -0.028927 -0.028674 0.362509 5.040182 0.372519 6 C 0.670242 -0.031664 -0.037666 -0.028675 0.372519 4.922821 7 H 0.361992 -0.049161 0.006189 -0.000089 0.006349 -0.049847 8 H -0.049161 0.361993 -0.049848 0.006349 -0.000089 0.006189 9 H 0.005227 -0.035667 0.361652 -0.055435 0.004289 0.000227 10 H 0.003188 -0.006251 -0.041574 0.360148 -0.035409 0.001170 11 H 0.002298 0.000788 0.003500 -0.032529 0.365527 -0.030326 12 H -0.035666 0.005227 0.000227 0.004289 -0.055434 0.361652 13 H 0.000788 0.002299 -0.030326 0.365526 -0.032529 0.003499 14 H -0.006251 0.003189 0.001170 -0.035407 0.360146 -0.041573 7 8 9 10 11 12 1 C 0.361992 -0.049161 0.005227 0.003188 0.002298 -0.035666 2 C -0.049161 0.361993 -0.035667 -0.006251 0.000788 0.005227 3 C 0.006189 -0.049848 0.361652 -0.041574 0.003500 0.000227 4 C -0.000089 0.006349 -0.055435 0.360148 -0.032529 0.004289 5 C 0.006349 -0.000089 0.004289 -0.035409 0.365527 -0.055434 6 C -0.049847 0.006189 0.000227 0.001170 -0.030326 0.361652 7 H 0.615760 -0.005758 -0.000167 0.000013 -0.000145 -0.007567 8 H -0.005758 0.615758 -0.007567 -0.000180 0.000009 -0.000167 9 H -0.000167 -0.007567 0.604645 0.002231 -0.000150 0.000012 10 H 0.000013 -0.000180 0.002231 0.609701 -0.009105 -0.000053 11 H -0.000145 0.000009 -0.000150 -0.009105 0.600981 -0.004139 12 H -0.007567 -0.000167 0.000012 -0.000053 -0.004139 0.604640 13 H 0.000009 -0.000145 -0.004140 -0.037875 0.001299 -0.000150 14 H -0.000180 0.000013 -0.000053 0.006398 -0.037873 0.002231 13 14 1 C 0.000788 -0.006251 2 C 0.002299 0.003189 3 C -0.030326 0.001170 4 C 0.365526 -0.035407 5 C -0.032529 0.360146 6 C 0.003499 -0.041573 7 H 0.000009 -0.000180 8 H -0.000145 0.000013 9 H -0.004140 -0.000053 10 H -0.037875 0.006398 11 H 0.001299 -0.037873 12 H -0.000150 0.002231 13 H 0.600985 -0.009105 14 H -0.009105 0.609695 Mulliken charges: 1 1 C -0.116578 2 C -0.116576 3 C -0.118563 4 C -0.299824 5 C -0.299822 6 C -0.118568 7 H 0.122603 8 H 0.122604 9 H 0.124896 10 H 0.147600 11 H 0.139865 12 H 0.124898 13 H 0.139864 14 H 0.147602 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006024 2 C 0.006028 3 C 0.006333 4 C -0.012360 5 C -0.012355 6 C 0.006330 Electronic spatial extent (au): = 510.8992 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4274 Y= 0.0000 Z= 0.0000 Tot= 0.4274 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1730 YY= -34.7564 ZZ= -38.5361 XY= 0.0000 XZ= 0.0001 YZ= 0.4008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6488 YY= 1.0654 ZZ= -2.7142 XY= 0.0000 XZ= 0.0001 YZ= 0.4008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6530 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.6960 XXY= 0.0001 XXZ= 0.0000 XZZ= 2.9726 YZZ= -0.0001 YYZ= 0.0002 XYZ= -0.4085 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9654 YYYY= -298.6343 ZZZZ= -58.1517 XXXY= -0.0002 XXXZ= 0.0006 YYYX= 0.0004 YYYZ= 3.7683 ZZZX= -0.0001 ZZZY= -1.5734 XXYY= -104.0354 XXZZ= -65.0895 YYZZ= -66.6058 XXYZ= 2.9574 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.183741827661D+02 E-N=-9.765329833794D+02 KE= 2.310711829761D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.186318 15.882195 2 O -10.186118 15.887970 3 O -10.180666 15.878407 4 O -10.180662 15.878958 5 O -10.178187 15.878754 6 O -10.177867 15.886297 7 O -0.830328 1.424500 8 O -0.735723 1.479403 9 O -0.735373 1.570441 10 O -0.612209 1.435756 11 O -0.584463 1.399990 12 O -0.500036 0.935354 13 O -0.478321 1.209586 14 O -0.440855 1.000916 15 O -0.418723 1.378088 16 O -0.408696 1.207527 17 O -0.383876 1.203015 18 O -0.363567 1.065249 19 O -0.329074 1.375287 20 O -0.311846 1.341015 21 O -0.300706 1.026233 22 O -0.203248 1.190650 23 V -0.017221 1.267641 24 V 0.088376 1.113363 25 V 0.097558 1.114022 26 V 0.134109 0.915259 27 V 0.137003 1.050512 28 V 0.149958 1.000510 29 V 0.168560 1.266069 30 V 0.174843 1.226527 31 V 0.194428 1.177221 32 V 0.216023 1.086262 33 V 0.236960 1.438325 34 V 0.262697 1.660756 35 V 0.266420 1.448062 36 V 0.347015 1.431923 37 V 0.425255 1.886753 38 V 0.487088 1.512804 39 V 0.501644 1.713295 40 V 0.528899 1.953588 41 V 0.547213 1.768991 42 V 0.584238 2.162210 43 V 0.588212 1.974666 44 V 0.608551 2.151642 45 V 0.610812 2.059693 46 V 0.637004 2.108553 47 V 0.648296 2.477965 48 V 0.656128 2.009284 49 V 0.660844 2.312575 50 V 0.716878 2.239163 51 V 0.732900 2.198566 52 V 0.767227 2.558048 53 V 0.832924 2.604746 54 V 0.852455 2.738824 55 V 0.856920 2.494136 56 V 0.867472 2.719513 57 V 0.876750 2.633509 58 V 0.907076 2.702590 59 V 0.910154 2.464659 60 V 0.938452 2.609123 61 V 0.944765 2.675891 62 V 0.968011 2.497542 63 V 1.046851 2.081477 64 V 1.061011 2.260957 65 V 1.076365 2.200244 66 V 1.168273 2.278621 67 V 1.235478 2.286451 68 V 1.347800 2.475601 69 V 1.365490 2.406396 70 V 1.411468 2.460095 71 V 1.495020 2.629055 72 V 1.515407 2.709065 73 V 1.583180 2.714402 74 V 1.620772 2.787017 75 V 1.724150 3.066717 76 V 1.752762 2.803053 77 V 1.851425 3.071372 78 V 1.872418 3.152921 79 V 1.875305 3.142507 80 V 1.932584 3.326712 81 V 1.962249 3.505157 82 V 2.009110 3.468357 83 V 2.042846 3.295290 84 V 2.064001 3.407167 85 V 2.166094 3.491699 86 V 2.196650 3.570072 87 V 2.218094 3.541054 88 V 2.239641 3.489030 89 V 2.338433 3.661928 90 V 2.361727 3.714618 91 V 2.394879 3.749338 92 V 2.512817 3.905884 93 V 2.540031 4.147611 94 V 2.567612 3.887449 95 V 2.618663 4.105476 96 V 2.678657 4.283531 97 V 2.691476 4.611944 98 V 2.749258 4.433985 99 V 2.960339 4.843815 100 V 3.200484 4.950109 101 V 4.094912 10.158866 102 V 4.165708 10.207398 103 V 4.171294 10.224781 104 V 4.363685 10.191235 105 V 4.390807 10.253026 106 V 4.620341 10.358544 Total kinetic energy from orbitals= 2.310711829761D+02 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 -0.001095336 0.000051657 0.001536422 2 6 -0.001091102 -0.000059473 -0.001541327 3 6 0.001486493 0.004595684 -0.003877892 4 6 -0.008404939 0.000081531 0.004648851 5 6 -0.008393491 -0.000083625 -0.004644673 6 6 0.001487460 -0.004578792 0.003885772 7 1 -0.001294250 -0.003298800 -0.000438250 8 1 -0.001293231 0.003299628 0.000439585 9 1 0.004403156 0.001350268 0.000326170 10 1 0.000450103 -0.000077971 -0.005059354 11 1 0.004446734 0.002302481 -0.004577191 12 1 0.004403190 -0.001356108 -0.000328847 13 1 0.004449058 -0.002304526 0.004575611 14 1 0.000446157 0.000078046 0.005055123 ------------------------------------------------------------------- Cartesian Forces: Max 0.008404939 RMS 0.003380113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006622255 RMS 0.002402837 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00534 0.01267 0.01443 0.01667 0.02007 Eigenvalues --- 0.02026 0.02364 0.03703 0.03850 0.05424 Eigenvalues --- 0.05795 0.09484 0.09546 0.09666 0.12227 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21054 Eigenvalues --- 0.21198 0.21999 0.27768 0.31022 0.31651 Eigenvalues --- 0.32382 0.32383 0.32888 0.32888 0.35139 Eigenvalues --- 0.35140 0.35177 0.35178 0.35489 0.53758 Eigenvalues --- 0.55623 RFO step: Lambda=-2.16956297D-03 EMin= 5.33585281D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02481954 RMS(Int)= 0.00052467 Iteration 2 RMS(Cart)= 0.00054478 RMS(Int)= 0.00025731 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76787 0.00396 0.00000 0.01208 0.01216 2.78003 R2 2.53657 -0.00179 0.00000 -0.00275 -0.00269 2.53388 R3 2.05449 0.00025 0.00000 0.00071 0.00071 2.05520 R4 2.53655 -0.00178 0.00000 -0.00274 -0.00267 2.53388 R5 2.05449 0.00025 0.00000 0.00071 0.00071 2.05520 R6 2.83800 0.00594 0.00000 0.01763 0.01763 2.85563 R7 2.05388 0.00117 0.00000 0.00332 0.00332 2.05720 R8 2.91132 0.00333 0.00000 0.01029 0.01010 2.92142 R9 2.10151 -0.00500 0.00000 -0.01535 -0.01535 2.08616 R10 2.09249 -0.00662 0.00000 -0.02000 -0.02000 2.07249 R11 2.83803 0.00594 0.00000 0.01762 0.01761 2.85564 R12 2.09248 -0.00662 0.00000 -0.02000 -0.02000 2.07249 R13 2.10149 -0.00500 0.00000 -0.01533 -0.01533 2.08616 R14 2.05387 0.00118 0.00000 0.00333 0.00333 2.05720 A1 2.10501 0.00167 0.00000 0.00534 0.00522 2.11023 A2 2.04189 0.00276 0.00000 0.01952 0.01937 2.06127 A3 2.13627 -0.00443 0.00000 -0.02479 -0.02492 2.11136 A4 2.10500 0.00167 0.00000 0.00534 0.00522 2.11023 A5 2.04189 0.00276 0.00000 0.01952 0.01937 2.06127 A6 2.13628 -0.00443 0.00000 -0.02479 -0.02492 2.11136 A7 2.12767 -0.00197 0.00000 -0.01436 -0.01465 2.11302 A8 2.13625 -0.00351 0.00000 -0.02112 -0.02127 2.11499 A9 2.01882 0.00546 0.00000 0.03438 0.03415 2.05297 A10 1.97864 0.00001 0.00000 -0.00630 -0.00682 1.97181 A11 1.88455 0.00056 0.00000 0.00735 0.00769 1.89225 A12 1.92575 -0.00070 0.00000 -0.00307 -0.00307 1.92269 A13 1.91223 0.00015 0.00000 0.00594 0.00593 1.91816 A14 1.90967 0.00067 0.00000 0.00587 0.00617 1.91584 A15 1.84830 -0.00073 0.00000 -0.01000 -0.01008 1.83822 A16 1.97863 0.00001 0.00000 -0.00630 -0.00682 1.97181 A17 1.90966 0.00067 0.00000 0.00587 0.00618 1.91584 A18 1.91224 0.00015 0.00000 0.00593 0.00592 1.91816 A19 1.92574 -0.00070 0.00000 -0.00307 -0.00306 1.92268 A20 1.88453 0.00056 0.00000 0.00737 0.00771 1.89225 A21 1.84833 -0.00073 0.00000 -0.01003 -0.01010 1.83823 A22 2.12766 -0.00196 0.00000 -0.01435 -0.01464 2.11302 A23 2.13626 -0.00352 0.00000 -0.02112 -0.02127 2.11499 A24 2.01882 0.00546 0.00000 0.03438 0.03414 2.05296 D1 0.18591 0.00065 0.00000 0.02411 0.02437 0.21028 D2 -2.95318 -0.00002 0.00000 -0.00550 -0.00552 -2.95870 D3 -2.95323 -0.00002 0.00000 -0.00545 -0.00548 -2.95871 D4 0.19087 -0.00069 0.00000 -0.03506 -0.03537 0.15549 D5 0.02730 -0.00014 0.00000 -0.00089 -0.00101 0.02630 D6 3.13563 -0.00080 0.00000 -0.04159 -0.04084 3.09479 D7 -3.11688 0.00058 0.00000 0.03038 0.02977 -3.08711 D8 -0.00855 -0.00008 0.00000 -0.01033 -0.01006 -0.01861 D9 0.02737 -0.00014 0.00000 -0.00096 -0.00108 0.02629 D10 3.13557 -0.00080 0.00000 -0.04154 -0.04078 3.09479 D11 -3.11687 0.00058 0.00000 0.03035 0.02974 -3.08713 D12 -0.00867 -0.00008 0.00000 -0.01023 -0.00996 -0.01863 D13 -0.40869 -0.00058 0.00000 -0.03977 -0.03971 -0.44840 D14 1.71326 0.00001 0.00000 -0.03112 -0.03120 1.68206 D15 -2.55748 -0.00092 0.00000 -0.04056 -0.04054 -2.59803 D16 2.76419 0.00019 0.00000 -0.00083 -0.00042 2.76377 D17 -1.39705 0.00078 0.00000 0.00782 0.00810 -1.38896 D18 0.61539 -0.00016 0.00000 -0.00161 -0.00125 0.61415 D19 0.56975 0.00121 0.00000 0.06008 0.06036 0.63011 D20 2.72735 0.00081 0.00000 0.05604 0.05616 2.78352 D21 -1.53660 0.00039 0.00000 0.05065 0.05086 -1.48574 D22 -1.53662 0.00039 0.00000 0.05066 0.05088 -1.48574 D23 0.62098 -0.00001 0.00000 0.04662 0.04669 0.66767 D24 2.64021 -0.00044 0.00000 0.04123 0.04139 2.68159 D25 2.72738 0.00081 0.00000 0.05603 0.05615 2.78353 D26 -1.39821 0.00041 0.00000 0.05199 0.05196 -1.34625 D27 0.62102 -0.00002 0.00000 0.04659 0.04666 0.66768 D28 -0.40862 -0.00058 0.00000 -0.03985 -0.03979 -0.44841 D29 2.76414 0.00019 0.00000 -0.00078 -0.00037 2.76377 D30 -2.55739 -0.00093 0.00000 -0.04065 -0.04063 -2.59802 D31 0.61537 -0.00016 0.00000 -0.00158 -0.00122 0.61415 D32 1.71333 0.00001 0.00000 -0.03120 -0.03127 1.68206 D33 -1.39710 0.00078 0.00000 0.00787 0.00814 -1.38896 Item Value Threshold Converged? Maximum Force 0.006622 0.000450 NO RMS Force 0.002403 0.000300 NO Maximum Displacement 0.089582 0.001800 NO RMS Displacement 0.024954 0.001200 NO Predicted change in Energy=-1.135661D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.604673 0.045439 0.018257 2 6 0 -1.604615 1.503282 -0.179012 3 6 0 -2.748704 2.202034 -0.151716 4 6 0 -4.071503 1.522157 0.115683 5 6 0 -4.071566 0.026761 -0.276425 6 6 0 -2.748816 -0.653223 -0.009029 7 1 0 -0.648238 -0.452272 0.160781 8 1 0 -0.648141 2.000912 -0.321554 9 1 0 -2.749760 3.285838 -0.254036 10 1 0 -4.308139 1.629336 1.188633 11 1 0 -4.878537 -0.495222 0.251883 12 1 0 -2.749959 -1.737026 0.093295 13 1 0 -4.878441 2.044205 -0.412612 14 1 0 -4.308216 -0.080402 -1.349372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471129 0.000000 3 C 2.447161 1.340873 0.000000 4 C 2.876706 2.484499 1.511136 0.000000 5 C 2.484502 2.876708 2.548986 1.545949 0.000000 6 C 1.340872 2.447162 2.858820 2.548986 1.511141 7 H 1.087565 2.203249 3.399258 3.952107 3.484221 8 H 2.203248 1.087565 2.116993 3.484220 3.952107 9 H 3.447543 2.120022 1.088624 2.234786 3.516996 10 H 3.344733 3.032390 2.134562 1.103950 2.184172 11 H 3.326421 3.859825 3.460386 2.177079 1.096712 12 H 2.120022 3.447544 3.946673 3.516995 2.234789 13 H 3.859827 3.326425 2.151454 1.096713 2.177079 14 H 3.032390 3.344736 3.012636 2.184174 1.103948 6 7 8 9 10 6 C 0.000000 7 H 2.116990 0.000000 8 H 3.399256 2.500152 0.000000 9 H 3.946674 4.308357 2.464223 0.000000 10 H 3.012633 4.334103 3.976723 2.693295 0.000000 11 H 2.151452 4.231498 4.945277 4.368531 2.390941 12 H 1.088623 2.464220 4.308355 5.034859 3.867827 13 H 3.460390 4.945280 4.231501 2.469429 1.749670 14 H 2.134566 3.976719 4.334101 3.867832 3.060175 11 12 13 14 11 H 0.000000 12 H 2.469427 0.000000 13 H 2.624927 4.368533 0.000000 14 H 1.749674 2.693299 2.390948 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.265106 0.729735 0.092323 2 6 0 -1.265092 -0.729760 -0.092322 3 6 0 -0.120969 -1.428194 -0.058983 4 6 0 1.201797 -0.745962 0.202517 5 6 0 1.201786 0.745984 -0.202520 6 6 0 -0.120997 1.428192 0.058986 7 1 0 -2.221565 1.228614 0.230537 8 1 0 -2.221542 -1.228653 -0.230548 9 1 0 -0.119859 -2.512842 -0.151920 10 1 0 1.438443 -0.843839 1.276353 11 1 0 2.008732 1.272560 0.321248 12 1 0 -0.119907 2.512840 0.151927 13 1 0 2.008759 -1.272523 -0.321244 14 1 0 1.438427 0.843869 -1.276354 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0297894 5.0254375 2.6431136 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1139121779 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.32D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ha3915\TSLAB\exercise\2\r1 b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001398 -0.000001 -0.000024 Ang= 0.16 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=17066918. 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) = -233.418608660 A.U. after 11 cycles NFock= 11 Conv=0.15D-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 0.001301960 0.002739461 -0.001188775 2 6 0.001300602 -0.002739970 0.001188066 3 6 -0.001759741 0.000966243 -0.000031616 4 6 -0.000714554 -0.000841022 0.000510848 5 6 -0.000711238 0.000840150 -0.000508789 6 6 -0.001762470 -0.000964764 0.000030602 7 1 -0.000188699 -0.000493015 0.000201946 8 1 -0.000188666 0.000493517 -0.000201278 9 1 0.000939360 -0.000383475 -0.000532241 10 1 0.000788309 -0.000561129 -0.000214909 11 1 -0.000366621 0.000383195 0.000024016 12 1 0.000939439 0.000382988 0.000532055 13 1 -0.000365716 -0.000383112 -0.000024437 14 1 0.000788035 0.000560933 0.000214510 ------------------------------------------------------------------- Cartesian Forces: Max 0.002739970 RMS 0.000951608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002055582 RMS 0.000496230 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.19D-03 DEPred=-1.14D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5808D-01 Trust test= 1.05D+00 RLast= 2.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00505 0.01271 0.01481 0.01641 0.01993 Eigenvalues --- 0.02068 0.02349 0.03714 0.03919 0.05402 Eigenvalues --- 0.05905 0.09466 0.09518 0.09751 0.12182 Eigenvalues --- 0.13969 0.15957 0.15996 0.15998 0.20854 Eigenvalues --- 0.21215 0.21999 0.28135 0.30903 0.31013 Eigenvalues --- 0.32238 0.32382 0.32888 0.33075 0.35138 Eigenvalues --- 0.35140 0.35178 0.35194 0.37440 0.53755 Eigenvalues --- 0.56295 RFO step: Lambda=-2.37374372D-04 EMin= 5.05049213D-03 Quartic linear search produced a step of 0.10534. Iteration 1 RMS(Cart)= 0.02040040 RMS(Int)= 0.00023812 Iteration 2 RMS(Cart)= 0.00026572 RMS(Int)= 0.00007461 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78003 -0.00206 0.00128 -0.00560 -0.00425 2.77578 R2 2.53388 0.00108 -0.00028 0.00240 0.00216 2.53604 R3 2.05520 0.00009 0.00007 0.00026 0.00034 2.05554 R4 2.53388 0.00108 -0.00028 0.00240 0.00216 2.53604 R5 2.05520 0.00009 0.00007 0.00026 0.00034 2.05554 R6 2.85563 0.00044 0.00186 0.00087 0.00270 2.85833 R7 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 R8 2.92142 -0.00140 0.00106 -0.00655 -0.00557 2.91585 R9 2.08616 -0.00043 -0.00162 -0.00126 -0.00288 2.08328 R10 2.07249 0.00010 -0.00211 0.00060 -0.00150 2.07098 R11 2.85564 0.00044 0.00186 0.00086 0.00269 2.85833 R12 2.07249 0.00010 -0.00211 0.00060 -0.00150 2.07098 R13 2.08616 -0.00043 -0.00162 -0.00126 -0.00288 2.08328 R14 2.05720 -0.00033 0.00035 -0.00109 -0.00073 2.05647 A1 2.11023 -0.00006 0.00055 -0.00130 -0.00081 2.10942 A2 2.06127 0.00059 0.00204 0.00425 0.00629 2.06756 A3 2.11136 -0.00052 -0.00263 -0.00273 -0.00535 2.10601 A4 2.11023 -0.00006 0.00055 -0.00130 -0.00081 2.10942 A5 2.06127 0.00059 0.00204 0.00425 0.00629 2.06756 A6 2.11136 -0.00052 -0.00263 -0.00273 -0.00535 2.10601 A7 2.11302 0.00010 -0.00154 -0.00219 -0.00389 2.10914 A8 2.11499 -0.00108 -0.00224 -0.00563 -0.00782 2.10717 A9 2.05297 0.00099 0.00360 0.00778 0.01141 2.06438 A10 1.97181 -0.00007 -0.00072 -0.00597 -0.00699 1.96482 A11 1.89225 0.00000 0.00081 -0.00157 -0.00068 1.89156 A12 1.92269 0.00034 -0.00032 0.00656 0.00631 1.92900 A13 1.91816 -0.00011 0.00062 -0.00211 -0.00146 1.91670 A14 1.91584 -0.00041 0.00065 -0.00197 -0.00119 1.91465 A15 1.83822 0.00028 -0.00106 0.00590 0.00479 1.84301 A16 1.97181 -0.00007 -0.00072 -0.00597 -0.00699 1.96482 A17 1.91584 -0.00041 0.00065 -0.00197 -0.00119 1.91465 A18 1.91816 -0.00011 0.00062 -0.00212 -0.00146 1.91670 A19 1.92268 0.00034 -0.00032 0.00657 0.00632 1.92900 A20 1.89225 0.00000 0.00081 -0.00158 -0.00068 1.89156 A21 1.83823 0.00028 -0.00106 0.00589 0.00478 1.84301 A22 2.11302 0.00010 -0.00154 -0.00219 -0.00389 2.10914 A23 2.11499 -0.00108 -0.00224 -0.00563 -0.00782 2.10717 A24 2.05296 0.00099 0.00360 0.00778 0.01141 2.06438 D1 0.21028 -0.00020 0.00257 -0.00018 0.00239 0.21267 D2 -2.95870 -0.00001 -0.00058 0.00895 0.00837 -2.95033 D3 -2.95871 -0.00001 -0.00058 0.00897 0.00839 -2.95032 D4 0.15549 0.00017 -0.00373 0.01810 0.01438 0.16987 D5 0.02630 0.00010 -0.00011 0.00963 0.00950 0.03579 D6 3.09479 0.00021 -0.00430 0.00947 0.00528 3.10007 D7 -3.08711 -0.00011 0.00314 0.00010 0.00317 -3.08394 D8 -0.01861 0.00000 -0.00106 -0.00005 -0.00104 -0.01966 D9 0.02629 0.00010 -0.00011 0.00964 0.00950 0.03579 D10 3.09479 0.00021 -0.00430 0.00947 0.00528 3.10007 D11 -3.08713 -0.00011 0.00313 0.00013 0.00320 -3.08393 D12 -0.01863 0.00000 -0.00105 -0.00004 -0.00102 -0.01965 D13 -0.44840 -0.00024 -0.00418 -0.02738 -0.03154 -0.47994 D14 1.68206 -0.00042 -0.00329 -0.03512 -0.03843 1.64363 D15 -2.59803 0.00010 -0.00427 -0.02544 -0.02968 -2.62770 D16 2.76377 -0.00026 -0.00004 -0.02669 -0.02666 2.73711 D17 -1.38896 -0.00044 0.00085 -0.03443 -0.03355 -1.42251 D18 0.61415 0.00008 -0.00013 -0.02475 -0.02480 0.58935 D19 0.63011 0.00007 0.00636 0.03375 0.04011 0.67022 D20 2.78352 0.00015 0.00592 0.03657 0.04247 2.82599 D21 -1.48574 0.00019 0.00536 0.04134 0.04673 -1.43901 D22 -1.48574 0.00019 0.00536 0.04134 0.04672 -1.43901 D23 0.66767 0.00027 0.00492 0.04416 0.04909 0.71675 D24 2.68159 0.00031 0.00436 0.04893 0.05334 2.73494 D25 2.78353 0.00015 0.00591 0.03655 0.04246 2.82599 D26 -1.34625 0.00022 0.00547 0.03937 0.04482 -1.30143 D27 0.66768 0.00027 0.00491 0.04415 0.04908 0.71675 D28 -0.44841 -0.00024 -0.00419 -0.02738 -0.03154 -0.47995 D29 2.76377 -0.00026 -0.00004 -0.02670 -0.02666 2.73710 D30 -2.59802 0.00010 -0.00428 -0.02544 -0.02969 -2.62771 D31 0.61415 0.00008 -0.00013 -0.02477 -0.02481 0.58934 D32 1.68206 -0.00042 -0.00329 -0.03511 -0.03844 1.64362 D33 -1.38896 -0.00044 0.00086 -0.03443 -0.03356 -1.42251 Item Value Threshold Converged? Maximum Force 0.002056 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.067004 0.001800 NO RMS Displacement 0.020445 0.001200 NO Predicted change in Energy=-1.318649D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.607723 0.047334 0.023709 2 6 0 -1.607666 1.501386 -0.184472 3 6 0 -2.753138 2.200201 -0.160996 4 6 0 -4.072131 1.517806 0.126141 5 6 0 -4.072193 0.031110 -0.286877 6 6 0 -2.753252 -0.651388 0.000249 7 1 0 -0.654924 -0.454374 0.177482 8 1 0 -0.654828 2.003019 -0.338248 9 1 0 -2.746950 3.282203 -0.277121 10 1 0 -4.281551 1.606056 1.204890 11 1 0 -4.893138 -0.492120 0.216426 12 1 0 -2.747150 -1.733392 0.116375 13 1 0 -4.893037 2.041102 -0.377157 14 1 0 -4.281627 -0.057121 -1.365625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468879 0.000000 3 C 2.445593 1.342013 0.000000 4 C 2.871600 2.484016 1.512564 0.000000 5 C 2.484016 2.871600 2.541791 1.543000 0.000000 6 C 1.342013 2.445593 2.856144 2.541790 1.512564 7 H 1.087742 2.205386 3.400564 3.945812 3.482678 8 H 2.205386 1.087742 2.114996 3.482678 3.945813 9 H 3.442777 2.116096 1.088234 2.243172 3.510836 10 H 3.312726 3.015119 2.134173 1.102427 2.179369 11 H 3.334981 3.863820 3.459860 2.173018 1.095917 12 H 2.116097 3.442778 3.943364 3.510835 2.243172 13 H 3.863818 3.334979 2.156665 1.095917 2.173017 14 H 3.015115 3.312723 2.980421 2.179369 1.102427 6 7 8 9 10 6 C 0.000000 7 H 2.114995 0.000000 8 H 3.400565 2.510928 0.000000 9 H 3.943364 4.306420 2.452963 0.000000 10 H 2.980422 4.295738 3.961310 2.713084 0.000000 11 H 2.156667 4.238560 4.949409 4.369808 2.398633 12 H 1.088235 2.452963 4.306421 5.031007 3.832905 13 H 3.459859 4.949407 4.238559 2.481134 1.751015 14 H 2.134173 3.961308 4.295737 3.832905 3.061650 11 12 13 14 11 H 0.000000 12 H 2.481135 0.000000 13 H 2.601837 4.369807 0.000000 14 H 1.751015 2.713085 2.398631 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.263887 0.728306 0.094779 2 6 0 -1.263897 -0.728290 -0.094781 3 6 0 -0.118401 -1.426709 -0.062373 4 6 0 1.200570 -0.740652 0.216002 5 6 0 1.200580 0.740638 -0.216002 6 6 0 -0.118383 1.426710 0.062375 7 1 0 -2.216703 1.231909 0.242126 8 1 0 -2.216719 -1.231881 -0.242122 9 1 0 -0.124553 -2.510109 -0.164645 10 1 0 1.409999 -0.815086 1.295791 11 1 0 2.021509 1.270292 0.280560 12 1 0 -0.124521 2.510110 0.164649 13 1 0 2.021491 -1.270317 -0.280564 14 1 0 1.410005 0.815068 -1.295792 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0415660 5.0269546 2.6530886 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2657517714 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.36D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ha3915\TSLAB\exercise\2\r1 b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001354 0.000000 0.000008 Ang= 0.16 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=17066918. 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) = -233.418798879 A.U. after 10 cycles NFock= 10 Conv=0.27D-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 0.000602670 0.001281069 -0.000247019 2 6 0.000602040 -0.001280719 0.000247615 3 6 -0.000971251 0.000334244 0.000303643 4 6 0.000490345 -0.000200767 -0.000565448 5 6 0.000490683 0.000200827 0.000565131 6 6 -0.000972148 -0.000335261 -0.000303949 7 1 -0.000010430 0.000047663 0.000119079 8 1 -0.000010485 -0.000047667 -0.000119390 9 1 -0.000000189 -0.000165007 -0.000299042 10 1 0.000337546 -0.000338645 0.000644121 11 1 -0.000448043 -0.000177763 0.000157839 12 1 -0.000000062 0.000165470 0.000299122 13 1 -0.000448227 0.000177919 -0.000157788 14 1 0.000337552 0.000338637 -0.000643913 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281069 RMS 0.000480466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001032568 RMS 0.000247153 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.90D-04 DEPred=-1.32D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 8.4853D-01 5.3962D-01 Trust test= 1.44D+00 RLast= 1.80D-01 DXMaxT set to 5.40D-01 ITU= 1 1 0 Eigenvalues --- 0.00245 0.01274 0.01475 0.01634 0.01986 Eigenvalues --- 0.02113 0.02345 0.03754 0.03976 0.05427 Eigenvalues --- 0.05909 0.09305 0.09441 0.09775 0.12119 Eigenvalues --- 0.15939 0.15951 0.15998 0.16170 0.20718 Eigenvalues --- 0.21134 0.21999 0.28051 0.31000 0.31663 Eigenvalues --- 0.32382 0.32868 0.32888 0.34534 0.35139 Eigenvalues --- 0.35146 0.35178 0.35213 0.37846 0.53719 Eigenvalues --- 0.55692 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.54399698D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85761 -0.85761 Iteration 1 RMS(Cart)= 0.03197436 RMS(Int)= 0.00056200 Iteration 2 RMS(Cart)= 0.00063487 RMS(Int)= 0.00018046 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00018046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77578 -0.00103 -0.00365 -0.00067 -0.00416 2.77162 R2 2.53604 0.00066 0.00185 0.00105 0.00298 2.53902 R3 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R4 2.53604 0.00066 0.00185 0.00105 0.00298 2.53902 R5 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R6 2.85833 -0.00039 0.00231 -0.00238 -0.00013 2.85820 R7 2.05646 -0.00013 -0.00063 0.00004 -0.00060 2.05587 R8 2.91585 -0.00049 -0.00478 -0.00040 -0.00536 2.91049 R9 2.08328 0.00054 -0.00247 0.00295 0.00048 2.08377 R10 2.07098 0.00049 -0.00129 0.00150 0.00021 2.07119 R11 2.85833 -0.00039 0.00231 -0.00237 -0.00013 2.85820 R12 2.07098 0.00049 -0.00129 0.00150 0.00021 2.07119 R13 2.08328 0.00054 -0.00247 0.00295 0.00048 2.08377 R14 2.05647 -0.00013 -0.00063 0.00003 -0.00060 2.05587 A1 2.10942 -0.00005 -0.00070 -0.00101 -0.00189 2.10752 A2 2.06756 0.00000 0.00540 -0.00071 0.00478 2.07234 A3 2.10601 0.00005 -0.00459 0.00159 -0.00291 2.10310 A4 2.10942 -0.00005 -0.00070 -0.00101 -0.00189 2.10752 A5 2.06756 0.00000 0.00540 -0.00071 0.00478 2.07234 A6 2.10601 0.00005 -0.00459 0.00159 -0.00291 2.10310 A7 2.10914 -0.00003 -0.00333 -0.00351 -0.00724 2.10189 A8 2.10717 -0.00003 -0.00671 0.00360 -0.00290 2.10426 A9 2.06438 0.00007 0.00979 0.00012 0.01010 2.07448 A10 1.96482 0.00004 -0.00599 -0.00400 -0.01074 1.95408 A11 1.89156 0.00004 -0.00059 -0.00023 -0.00068 1.89089 A12 1.92900 0.00000 0.00541 0.00086 0.00651 1.93551 A13 1.91670 -0.00017 -0.00125 -0.00166 -0.00283 1.91387 A14 1.91465 -0.00007 -0.00102 0.00308 0.00236 1.91701 A15 1.84301 0.00017 0.00411 0.00228 0.00628 1.84930 A16 1.96482 0.00004 -0.00599 -0.00400 -0.01074 1.95408 A17 1.91465 -0.00007 -0.00102 0.00308 0.00236 1.91701 A18 1.91670 -0.00017 -0.00126 -0.00166 -0.00283 1.91387 A19 1.92900 0.00000 0.00542 0.00085 0.00651 1.93551 A20 1.89156 0.00004 -0.00059 -0.00022 -0.00067 1.89089 A21 1.84301 0.00017 0.00410 0.00228 0.00628 1.84929 A22 2.10914 -0.00003 -0.00333 -0.00351 -0.00724 2.10189 A23 2.10717 -0.00003 -0.00671 0.00360 -0.00291 2.10426 A24 2.06438 0.00007 0.00979 0.00012 0.01010 2.07448 D1 0.21267 0.00007 0.00205 0.02009 0.02205 0.23472 D2 -2.95033 0.00008 0.00718 0.01345 0.02060 -2.92973 D3 -2.95032 0.00008 0.00720 0.01343 0.02060 -2.92972 D4 0.16987 0.00009 0.01233 0.00679 0.01915 0.18901 D5 0.03579 -0.00006 0.00814 -0.00724 0.00089 0.03668 D6 3.10007 0.00002 0.00453 -0.00397 0.00063 3.10070 D7 -3.08394 -0.00007 0.00272 -0.00040 0.00228 -3.08166 D8 -0.01966 0.00002 -0.00090 0.00287 0.00202 -0.01764 D9 0.03579 -0.00006 0.00814 -0.00724 0.00089 0.03668 D10 3.10007 0.00002 0.00453 -0.00397 0.00063 3.10070 D11 -3.08393 -0.00007 0.00274 -0.00043 0.00227 -3.08166 D12 -0.01965 0.00002 -0.00088 0.00285 0.00202 -0.01763 D13 -0.47994 -0.00007 -0.02705 -0.01545 -0.04240 -0.52234 D14 1.64363 -0.00023 -0.03296 -0.02029 -0.05327 1.59036 D15 -2.62770 0.00000 -0.02545 -0.01722 -0.04254 -2.67024 D16 2.73711 -0.00014 -0.02287 -0.01880 -0.04160 2.69551 D17 -1.42251 -0.00031 -0.02877 -0.02364 -0.05247 -1.47497 D18 0.58935 -0.00008 -0.02127 -0.02058 -0.04173 0.54761 D19 0.67022 0.00012 0.03440 0.02673 0.06108 0.73131 D20 2.82599 0.00010 0.03642 0.02728 0.06364 2.88964 D21 -1.43901 0.00017 0.04007 0.03085 0.07095 -1.36806 D22 -1.43901 0.00017 0.04007 0.03085 0.07096 -1.36806 D23 0.71675 0.00014 0.04210 0.03141 0.07352 0.79027 D24 2.73494 0.00021 0.04575 0.03497 0.08083 2.81577 D25 2.82599 0.00010 0.03641 0.02729 0.06364 2.88963 D26 -1.30143 0.00007 0.03844 0.02784 0.06620 -1.23523 D27 0.71675 0.00014 0.04209 0.03141 0.07351 0.79027 D28 -0.47995 -0.00007 -0.02705 -0.01545 -0.04240 -0.52235 D29 2.73710 -0.00014 -0.02287 -0.01880 -0.04160 2.69551 D30 -2.62771 0.00000 -0.02546 -0.01722 -0.04254 -2.67025 D31 0.58934 -0.00008 -0.02128 -0.02057 -0.04173 0.54761 D32 1.64362 -0.00023 -0.03296 -0.02029 -0.05327 1.59035 D33 -1.42251 -0.00031 -0.02878 -0.02364 -0.05246 -1.47497 Item Value Threshold Converged? Maximum Force 0.001033 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.105656 0.001800 NO RMS Displacement 0.032098 0.001200 NO Predicted change in Energy=-9.244678D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.613488 0.050437 0.036764 2 6 0 -1.613432 1.498282 -0.197525 3 6 0 -2.760126 2.198118 -0.173797 4 6 0 -4.070170 1.511569 0.142560 5 6 0 -4.070228 0.037348 -0.303294 6 6 0 -2.760240 -0.649305 0.013053 7 1 0 -0.663933 -0.451496 0.209157 8 1 0 -0.663838 2.000140 -0.369926 9 1 0 -2.752474 3.277413 -0.310295 10 1 0 -4.238589 1.569989 1.230737 11 1 0 -4.910780 -0.491452 0.160515 12 1 0 -2.752673 -1.728601 0.149548 13 1 0 -4.910679 2.040434 -0.321249 14 1 0 -4.238660 -0.021055 -1.391472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466679 0.000000 3 C 2.443696 1.343592 0.000000 4 C 2.860312 2.480201 1.512496 0.000000 5 C 2.480198 2.860308 2.530230 1.540166 0.000000 6 C 1.343592 2.443694 2.853547 2.530230 1.512494 7 H 1.087801 2.206484 3.400167 3.931985 3.479141 8 H 2.206485 1.087801 2.114730 3.479143 3.931983 9 H 3.439638 2.115523 1.087919 2.249357 3.497791 10 H 3.259718 2.989402 2.133802 1.102682 2.174991 11 H 3.343814 3.867782 3.459893 2.172335 1.096027 12 H 2.115523 3.439637 3.940016 3.497792 2.249355 13 H 3.867781 3.343812 2.161362 1.096026 2.172334 14 H 2.989397 3.259711 2.931471 2.174989 1.102684 6 7 8 9 10 6 C 0.000000 7 H 2.114731 0.000000 8 H 3.400167 2.519099 0.000000 9 H 3.940016 4.305414 2.448954 0.000000 10 H 2.931474 4.231807 3.940304 2.738360 0.000000 11 H 2.161362 4.247314 4.952364 4.368556 2.418006 12 H 1.087920 2.448956 4.305415 5.027090 3.775925 13 H 3.459891 4.952363 4.247311 2.487586 1.755473 14 H 2.133802 3.940300 4.231801 3.775921 3.067149 11 12 13 14 11 H 0.000000 12 H 2.487586 0.000000 13 H 2.577313 4.368555 0.000000 14 H 1.755472 2.738360 2.418000 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.260592 0.726055 0.102959 2 6 0 -1.260567 -0.726097 -0.102961 3 6 0 -0.113832 -1.425269 -0.065552 4 6 0 1.196174 -0.732587 0.237304 5 6 0 1.196146 0.732628 -0.237305 6 6 0 -0.113880 1.425264 0.065556 7 1 0 -2.210175 1.231210 0.265505 8 1 0 -2.210132 -1.231286 -0.265505 9 1 0 -0.121424 -2.507028 -0.180909 10 1 0 1.364601 -0.769699 1.326416 11 1 0 2.036669 1.270449 0.216065 12 1 0 -0.121509 2.507024 0.180911 13 1 0 2.036711 -1.270378 -0.216074 14 1 0 1.364569 0.769742 -1.326418 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529746 5.0397226 2.6714145 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5270909747 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ha3915\TSLAB\exercise\2\r1 b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002193 0.000000 -0.000012 Ang= 0.25 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=17066918. 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) = -233.418898380 A.U. after 10 cycles NFock= 10 Conv=0.66D-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 -0.000203209 -0.000499912 -0.000099298 2 6 -0.000203115 0.000500622 0.000099729 3 6 0.000401880 -0.000267636 0.000303613 4 6 0.000404663 0.000128354 -0.000859587 5 6 0.000402836 -0.000127843 0.000858724 6 6 0.000402696 0.000266080 -0.000304053 7 1 0.000148506 0.000380118 0.000094884 8 1 0.000148446 -0.000380321 -0.000094996 9 1 -0.000468467 -0.000028007 -0.000109841 10 1 -0.000129692 -0.000194825 0.000523889 11 1 -0.000153261 -0.000228709 0.000064336 12 1 -0.000468502 0.000028514 0.000110023 13 1 -0.000153531 0.000228796 -0.000064020 14 1 -0.000129249 0.000194768 -0.000523403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859587 RMS 0.000335322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000525814 RMS 0.000191760 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -9.95D-05 DEPred=-9.24D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 9.0752D-01 8.0259D-01 Trust test= 1.08D+00 RLast= 2.68D-01 DXMaxT set to 8.03D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01278 0.01457 0.01631 0.01982 Eigenvalues --- 0.02109 0.02343 0.03811 0.04071 0.05458 Eigenvalues --- 0.05992 0.09110 0.09332 0.09745 0.12027 Eigenvalues --- 0.15949 0.15964 0.15997 0.17850 0.20517 Eigenvalues --- 0.21004 0.21999 0.27902 0.30977 0.31596 Eigenvalues --- 0.32382 0.32888 0.32921 0.35089 0.35139 Eigenvalues --- 0.35178 0.35184 0.35456 0.37395 0.53660 Eigenvalues --- 0.55674 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.70937440D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19868 -0.49500 0.29632 Iteration 1 RMS(Cart)= 0.00255497 RMS(Int)= 0.00004300 Iteration 2 RMS(Cart)= 0.00000618 RMS(Int)= 0.00004259 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77162 0.00007 0.00043 -0.00012 0.00027 2.77189 R2 2.53902 -0.00007 -0.00005 -0.00014 -0.00021 2.53881 R3 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R4 2.53902 -0.00007 -0.00005 -0.00014 -0.00021 2.53881 R5 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R6 2.85820 -0.00025 -0.00083 0.00044 -0.00036 2.85784 R7 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R8 2.91049 -0.00015 0.00059 -0.00131 -0.00068 2.90981 R9 2.08377 0.00053 0.00095 0.00043 0.00138 2.08515 R10 2.07119 0.00026 0.00049 -0.00001 0.00048 2.07167 R11 2.85820 -0.00025 -0.00082 0.00045 -0.00036 2.85784 R12 2.07119 0.00026 0.00049 -0.00001 0.00048 2.07167 R13 2.08377 0.00053 0.00095 0.00043 0.00138 2.08515 R14 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 A1 2.10752 -0.00004 -0.00014 -0.00017 -0.00027 2.10725 A2 2.07234 -0.00038 -0.00092 -0.00132 -0.00226 2.07008 A3 2.10310 0.00043 0.00101 0.00160 0.00259 2.10569 A4 2.10752 -0.00004 -0.00014 -0.00017 -0.00027 2.10725 A5 2.07234 -0.00038 -0.00092 -0.00132 -0.00226 2.07008 A6 2.10310 0.00043 0.00101 0.00160 0.00259 2.10569 A7 2.10189 0.00001 -0.00029 0.00034 0.00014 2.10203 A8 2.10426 0.00045 0.00174 0.00101 0.00270 2.10697 A9 2.07448 -0.00046 -0.00137 -0.00104 -0.00247 2.07201 A10 1.95408 0.00005 -0.00006 -0.00012 -0.00001 1.95407 A11 1.89089 0.00009 0.00007 0.00109 0.00113 1.89202 A12 1.93551 -0.00006 -0.00058 0.00046 -0.00018 1.93533 A13 1.91387 -0.00018 -0.00013 -0.00205 -0.00220 1.91167 A14 1.91701 0.00008 0.00082 0.00045 0.00120 1.91821 A15 1.84930 0.00002 -0.00017 0.00015 0.00000 1.84930 A16 1.95408 0.00005 -0.00006 -0.00013 -0.00001 1.95407 A17 1.91701 0.00008 0.00082 0.00045 0.00120 1.91822 A18 1.91387 -0.00018 -0.00013 -0.00205 -0.00220 1.91167 A19 1.93551 -0.00006 -0.00058 0.00046 -0.00018 1.93533 A20 1.89089 0.00009 0.00007 0.00109 0.00113 1.89202 A21 1.84929 0.00002 -0.00017 0.00015 0.00001 1.84930 A22 2.10189 0.00001 -0.00029 0.00034 0.00014 2.10203 A23 2.10426 0.00045 0.00174 0.00101 0.00270 2.10696 A24 2.07448 -0.00046 -0.00137 -0.00104 -0.00247 2.07201 D1 0.23472 0.00002 0.00367 -0.00210 0.00160 0.23632 D2 -2.92973 0.00006 0.00161 0.00334 0.00496 -2.92477 D3 -2.92972 0.00006 0.00161 0.00335 0.00496 -2.92476 D4 0.18901 0.00010 -0.00046 0.00879 0.00832 0.19733 D5 0.03668 -0.00003 -0.00264 0.00149 -0.00114 0.03555 D6 3.10070 0.00001 -0.00144 0.00613 0.00468 3.10538 D7 -3.08166 -0.00006 -0.00049 -0.00401 -0.00450 -3.08615 D8 -0.01764 -0.00002 0.00071 0.00063 0.00132 -0.01632 D9 0.03668 -0.00003 -0.00264 0.00150 -0.00113 0.03555 D10 3.10070 0.00001 -0.00144 0.00612 0.00468 3.10538 D11 -3.08166 -0.00006 -0.00050 -0.00400 -0.00449 -3.08615 D12 -0.01763 -0.00002 0.00070 0.00063 0.00132 -0.01632 D13 -0.52234 0.00006 0.00092 -0.00070 0.00021 -0.52214 D14 1.59036 -0.00008 0.00080 -0.00260 -0.00179 1.58857 D15 -2.67024 -0.00004 0.00034 -0.00153 -0.00122 -2.67146 D16 2.69551 -0.00003 -0.00036 -0.00534 -0.00571 2.68979 D17 -1.47497 -0.00017 -0.00048 -0.00724 -0.00771 -1.48268 D18 0.54761 -0.00012 -0.00094 -0.00617 -0.00714 0.54047 D19 0.73131 -0.00003 0.00025 -0.00002 0.00025 0.73156 D20 2.88964 -0.00002 0.00006 0.00081 0.00089 2.89052 D21 -1.36806 -0.00005 0.00025 0.00007 0.00032 -1.36774 D22 -1.36806 -0.00005 0.00025 0.00007 0.00032 -1.36774 D23 0.79027 -0.00004 0.00006 0.00090 0.00096 0.79123 D24 2.81577 -0.00007 0.00025 0.00016 0.00039 2.81615 D25 2.88963 -0.00002 0.00006 0.00081 0.00089 2.89052 D26 -1.23523 0.00000 -0.00013 0.00164 0.00153 -1.23370 D27 0.79027 -0.00004 0.00006 0.00090 0.00096 0.79123 D28 -0.52235 0.00006 0.00092 -0.00069 0.00021 -0.52214 D29 2.69551 -0.00003 -0.00036 -0.00534 -0.00572 2.68979 D30 -2.67025 -0.00004 0.00035 -0.00152 -0.00121 -2.67146 D31 0.54761 -0.00012 -0.00094 -0.00617 -0.00714 0.54047 D32 1.59035 -0.00008 0.00081 -0.00260 -0.00178 1.58857 D33 -1.47497 -0.00017 -0.00048 -0.00725 -0.00771 -1.48269 Item Value Threshold Converged? Maximum Force 0.000526 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.007238 0.001800 NO RMS Displacement 0.002557 0.001200 NO Predicted change in Energy=-7.192505D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.613141 0.050347 0.036659 2 6 0 -1.613084 1.498373 -0.197418 3 6 0 -2.759760 2.197984 -0.172602 4 6 0 -4.069580 1.511181 0.143217 5 6 0 -4.069640 0.037736 -0.303953 6 6 0 -2.759873 -0.649172 0.011853 7 1 0 -0.662829 -0.448823 0.212633 8 1 0 -0.662733 1.997468 -0.373399 9 1 0 -2.755729 3.276786 -0.312933 10 1 0 -4.238043 1.566159 1.232306 11 1 0 -4.910476 -0.492559 0.158231 12 1 0 -2.755927 -1.727974 0.152186 13 1 0 -4.910376 2.041543 -0.318961 14 1 0 -4.238117 -0.017227 -1.393041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466823 0.000000 3 C 2.443536 1.343479 0.000000 4 C 2.859979 2.480033 1.512305 0.000000 5 C 2.480033 2.859978 2.529765 1.539806 0.000000 6 C 1.343479 2.443535 2.853124 2.529765 1.512304 7 H 1.087765 2.205153 3.398693 3.930953 3.479938 8 H 2.205153 1.087765 2.116139 3.479938 3.930953 9 H 3.440585 2.117010 1.087898 2.247585 3.495410 10 H 3.258430 2.989835 2.135015 1.103412 2.173598 11 H 3.343941 3.868215 3.460354 2.173087 1.096281 12 H 2.117010 3.440585 3.939371 3.495410 2.247584 13 H 3.868214 3.343940 2.161260 1.096280 2.173087 14 H 2.989834 3.258428 2.929534 2.173597 1.103412 6 7 8 9 10 6 C 0.000000 7 H 2.116140 0.000000 8 H 3.398693 2.515507 0.000000 9 H 3.939371 4.305417 2.453760 0.000000 10 H 2.929536 4.228717 3.942988 2.740669 0.000000 11 H 2.161260 4.248221 4.952392 4.367252 2.417462 12 H 1.087899 2.453761 4.305417 5.026326 3.770230 13 H 3.460353 4.952391 4.248220 2.483619 1.756261 14 H 2.135015 3.942988 4.228715 3.770229 3.065870 11 12 13 14 11 H 0.000000 12 H 2.483619 0.000000 13 H 2.578641 4.367252 0.000000 14 H 1.756260 2.740670 2.417460 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.260632 0.726155 0.102894 2 6 0 -1.260629 -0.726161 -0.102894 3 6 0 -0.113923 -1.425106 -0.064443 4 6 0 1.195869 -0.732219 0.237913 5 6 0 1.195865 0.732224 -0.237912 6 6 0 -0.113930 1.425105 0.064443 7 1 0 -2.210965 1.228623 0.269104 8 1 0 -2.210959 -1.228634 -0.269101 9 1 0 -0.117910 -2.506440 -0.183705 10 1 0 1.364339 -0.765936 1.327866 11 1 0 2.036680 1.271469 0.213835 12 1 0 -0.117921 2.506440 0.183706 13 1 0 2.036685 -1.271459 -0.213837 14 1 0 1.364334 0.765940 -1.327866 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0545957 5.0394559 2.6722121 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5391927975 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ha3915\TSLAB\exercise\2\r1 b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000161 0.000000 0.000007 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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) = -233.418910097 A.U. after 8 cycles NFock= 8 Conv=0.59D-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 -0.000162183 -0.000289994 0.000132955 2 6 -0.000162050 0.000290159 -0.000132790 3 6 0.000188160 -0.000105092 0.000034628 4 6 0.000105737 -0.000005676 -0.000040553 5 6 0.000105191 0.000005853 0.000040096 6 6 0.000188485 0.000104725 -0.000034304 7 1 0.000051881 0.000110856 0.000009768 8 1 0.000051854 -0.000110949 -0.000009923 9 1 -0.000149042 -0.000003074 0.000011375 10 1 -0.000015989 0.000015368 0.000133689 11 1 -0.000018418 -0.000077828 0.000017175 12 1 -0.000149037 0.000003188 -0.000011407 13 1 -0.000018615 0.000077850 -0.000017089 14 1 -0.000015975 -0.000015386 -0.000133621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290159 RMS 0.000109330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151571 RMS 0.000064210 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.17D-05 DEPred=-7.19D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 1.3498D+00 7.2488D-02 Trust test= 1.63D+00 RLast= 2.42D-02 DXMaxT set to 8.03D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.01277 0.01330 0.01633 0.01980 Eigenvalues --- 0.02214 0.02345 0.03810 0.04207 0.05462 Eigenvalues --- 0.06006 0.09206 0.09330 0.09681 0.12029 Eigenvalues --- 0.12771 0.15956 0.15980 0.15998 0.20519 Eigenvalues --- 0.20955 0.21999 0.28081 0.30976 0.31628 Eigenvalues --- 0.32382 0.32409 0.32888 0.33341 0.35139 Eigenvalues --- 0.35140 0.35178 0.35215 0.37295 0.53658 Eigenvalues --- 0.56025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.25426877D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13303 0.02194 -0.33363 0.17866 Iteration 1 RMS(Cart)= 0.00225315 RMS(Int)= 0.00002039 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00002026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77189 0.00014 0.00015 0.00036 0.00049 2.77238 R2 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R3 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R4 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R5 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R6 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R7 2.05583 0.00000 0.00003 -0.00007 -0.00004 2.05579 R8 2.90981 0.00005 0.00008 -0.00020 -0.00010 2.90971 R9 2.08515 0.00013 0.00077 -0.00023 0.00055 2.08569 R10 2.07167 0.00006 0.00036 -0.00019 0.00018 2.07185 R11 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R12 2.07167 0.00006 0.00036 -0.00019 0.00018 2.07185 R13 2.08515 0.00013 0.00077 -0.00023 0.00055 2.08569 R14 2.05583 -0.00001 0.00003 -0.00007 -0.00004 2.05579 A1 2.10725 -0.00001 -0.00018 -0.00014 -0.00032 2.10693 A2 2.07008 -0.00012 -0.00068 -0.00027 -0.00095 2.06913 A3 2.10569 0.00013 0.00085 0.00041 0.00126 2.10694 A4 2.10725 -0.00001 -0.00018 -0.00014 -0.00032 2.10693 A5 2.07008 -0.00012 -0.00068 -0.00027 -0.00095 2.06913 A6 2.10569 0.00013 0.00085 0.00041 0.00126 2.10694 A7 2.10203 0.00000 -0.00041 0.00000 -0.00037 2.10166 A8 2.10697 0.00015 0.00131 0.00015 0.00144 2.10840 A9 2.07201 -0.00015 -0.00080 -0.00015 -0.00098 2.07104 A10 1.95407 -0.00001 -0.00042 -0.00036 -0.00069 1.95338 A11 1.89202 0.00001 0.00017 0.00029 0.00044 1.89246 A12 1.93533 -0.00005 -0.00014 -0.00022 -0.00039 1.93495 A13 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A14 1.91821 0.00003 0.00074 -0.00017 0.00053 1.91875 A15 1.84930 -0.00001 0.00012 -0.00001 0.00012 1.84942 A16 1.95407 -0.00001 -0.00042 -0.00036 -0.00069 1.95338 A17 1.91822 0.00004 0.00074 -0.00017 0.00053 1.91875 A18 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A19 1.93533 -0.00005 -0.00014 -0.00022 -0.00039 1.93495 A20 1.89202 0.00001 0.00017 0.00029 0.00044 1.89246 A21 1.84930 -0.00001 0.00012 -0.00001 0.00012 1.84942 A22 2.10203 0.00000 -0.00041 0.00000 -0.00037 2.10166 A23 2.10696 0.00015 0.00131 0.00015 0.00144 2.10840 A24 2.07201 -0.00015 -0.00080 -0.00015 -0.00098 2.07104 D1 0.23632 0.00007 0.00320 0.00063 0.00384 0.24017 D2 -2.92477 0.00004 0.00236 0.00085 0.00321 -2.92156 D3 -2.92476 0.00004 0.00235 0.00085 0.00321 -2.92156 D4 0.19733 0.00001 0.00151 0.00107 0.00257 0.19990 D5 0.03555 -0.00003 -0.00171 -0.00005 -0.00175 0.03379 D6 3.10538 -0.00003 -0.00022 0.00001 -0.00022 3.10517 D7 -3.08615 0.00000 -0.00081 -0.00027 -0.00108 -3.08723 D8 -0.01632 0.00000 0.00068 -0.00021 0.00046 -0.01586 D9 0.03555 -0.00003 -0.00171 -0.00005 -0.00175 0.03379 D10 3.10538 -0.00003 -0.00022 0.00001 -0.00022 3.10516 D11 -3.08615 0.00000 -0.00082 -0.00027 -0.00108 -3.08723 D12 -0.01632 0.00000 0.00067 -0.00021 0.00046 -0.01586 D13 -0.52214 -0.00001 -0.00091 -0.00100 -0.00192 -0.52406 D14 1.58857 0.00001 -0.00163 -0.00039 -0.00201 1.58656 D15 -2.67146 -0.00002 -0.00145 -0.00036 -0.00182 -2.67328 D16 2.68979 -0.00002 -0.00244 -0.00108 -0.00352 2.68627 D17 -1.48268 0.00000 -0.00316 -0.00046 -0.00361 -1.48629 D18 0.54047 -0.00003 -0.00299 -0.00043 -0.00343 0.53705 D19 0.73156 0.00005 0.00233 0.00139 0.00373 0.73529 D20 2.89052 0.00001 0.00239 0.00072 0.00313 2.89365 D21 -1.36774 0.00003 0.00269 0.00091 0.00360 -1.36414 D22 -1.36774 0.00003 0.00269 0.00091 0.00360 -1.36414 D23 0.79123 -0.00001 0.00275 0.00025 0.00300 0.79423 D24 2.81615 0.00001 0.00305 0.00043 0.00347 2.81962 D25 2.89052 0.00001 0.00240 0.00072 0.00313 2.89365 D26 -1.23370 -0.00003 0.00246 0.00006 0.00253 -1.23117 D27 0.79123 -0.00001 0.00275 0.00025 0.00300 0.79423 D28 -0.52214 -0.00001 -0.00091 -0.00101 -0.00192 -0.52406 D29 2.68979 -0.00002 -0.00244 -0.00107 -0.00352 2.68627 D30 -2.67146 -0.00002 -0.00145 -0.00036 -0.00182 -2.67328 D31 0.54047 -0.00003 -0.00299 -0.00043 -0.00342 0.53704 D32 1.58857 0.00001 -0.00163 -0.00039 -0.00201 1.58656 D33 -1.48269 0.00000 -0.00316 -0.00046 -0.00361 -1.48630 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006525 0.001800 NO RMS Displacement 0.002254 0.001200 NO Predicted change in Energy=-1.717976D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.613492 0.050425 0.037945 2 6 0 -1.613435 1.498295 -0.198703 3 6 0 -2.759955 2.197882 -0.172852 4 6 0 -4.069093 1.510763 0.144495 5 6 0 -4.069153 0.038154 -0.305232 6 6 0 -2.760068 -0.649070 0.012104 7 1 0 -0.662813 -0.447332 0.215897 8 1 0 -0.662717 1.995976 -0.376664 9 1 0 -2.757736 3.276476 -0.314676 10 1 0 -4.235819 1.563811 1.234240 11 1 0 -4.910650 -0.493173 0.154778 12 1 0 -2.757934 -1.727663 0.153929 13 1 0 -4.910551 2.042157 -0.315508 14 1 0 -4.235893 -0.014880 -1.394975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467082 0.000000 3 C 2.443437 1.343354 0.000000 4 C 2.859006 2.479556 1.512178 0.000000 5 C 2.479555 2.859006 2.529022 1.539751 0.000000 6 C 1.343354 2.443437 2.852954 2.529022 1.512178 7 H 1.087759 2.204777 3.397983 3.929628 3.480004 8 H 2.204777 1.087759 2.116769 3.480004 3.929628 9 H 3.441081 2.117735 1.087880 2.246828 3.493799 10 H 3.255466 2.989066 2.135446 1.103701 2.173794 11 H 3.343711 3.868142 3.460435 2.173496 1.096373 12 H 2.117735 3.441081 3.939124 3.493799 2.246828 13 H 3.868142 3.343711 2.160940 1.096373 2.173496 14 H 2.989065 3.255465 2.927165 2.173794 1.103701 6 7 8 9 10 6 C 0.000000 7 H 2.116769 0.000000 8 H 3.397983 2.514137 0.000000 9 H 3.939124 4.305457 2.456140 0.000000 10 H 2.927165 4.224700 3.943200 2.741731 0.000000 11 H 2.160940 4.248525 4.952093 4.366426 2.419053 12 H 1.087880 2.456140 4.305457 5.026032 3.766300 13 H 3.460435 4.952093 4.248524 2.481563 1.756644 14 H 2.135446 3.943200 4.224699 3.766300 3.066764 11 12 13 14 11 H 0.000000 12 H 2.481563 0.000000 13 H 2.578578 4.366426 0.000000 14 H 1.756644 2.741732 2.419052 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.260295 0.726135 0.103954 2 6 0 -1.260292 -0.726141 -0.103954 3 6 0 -0.113741 -1.425030 -0.064251 4 6 0 1.195368 -0.731701 0.239411 5 6 0 1.195365 0.731707 -0.239411 6 6 0 -0.113748 1.425029 0.064251 7 1 0 -2.210994 1.227281 0.272012 8 1 0 -2.210988 -1.227291 -0.272012 9 1 0 -0.115915 -2.506222 -0.184672 10 1 0 1.362101 -0.763136 1.329992 11 1 0 2.036841 1.272081 0.209975 12 1 0 -0.115927 2.506221 0.184673 13 1 0 2.036847 -1.272071 -0.209976 14 1 0 1.362097 0.763142 -1.329992 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548302 5.0408598 2.6736284 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5574837154 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ha3915\TSLAB\exercise\2\r1 b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000134 0.000000 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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) = -233.418911807 A.U. after 8 cycles NFock= 8 Conv=0.40D-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 -0.000030081 -0.000092152 0.000009972 2 6 -0.000030050 0.000092146 -0.000009988 3 6 0.000053568 0.000003539 -0.000023737 4 6 -0.000044813 -0.000043880 0.000053541 5 6 -0.000044849 0.000043886 -0.000053543 6 6 0.000053616 -0.000003504 0.000023762 7 1 0.000004122 0.000007459 0.000002044 8 1 0.000004122 -0.000007458 -0.000002030 9 1 -0.000000088 0.000007495 0.000005762 10 1 0.000010307 -0.000001107 -0.000033931 11 1 0.000006965 -0.000006455 -0.000005882 12 1 -0.000000094 -0.000007518 -0.000005782 13 1 0.000006968 0.000006467 0.000005884 14 1 0.000010306 0.000001082 0.000033928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092152 RMS 0.000031845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070812 RMS 0.000014013 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.71D-06 DEPred=-1.72D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 1.3498D+00 4.8191D-02 Trust test= 9.95D-01 RLast= 1.61D-02 DXMaxT set to 8.03D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01277 0.01335 0.01634 0.01975 Eigenvalues --- 0.02229 0.02345 0.03814 0.04227 0.05462 Eigenvalues --- 0.05997 0.09006 0.09324 0.09582 0.12025 Eigenvalues --- 0.12290 0.15958 0.15989 0.15998 0.20508 Eigenvalues --- 0.20942 0.21999 0.28063 0.30974 0.31659 Eigenvalues --- 0.32382 0.32888 0.32980 0.33237 0.35139 Eigenvalues --- 0.35140 0.35178 0.35216 0.38152 0.53654 Eigenvalues --- 0.55709 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.67273301D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25426 -0.28557 0.01598 0.05096 -0.03563 Iteration 1 RMS(Cart)= 0.00077392 RMS(Int)= 0.00000655 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77238 0.00007 0.00003 0.00019 0.00022 2.77261 R2 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R3 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R4 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R5 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R6 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R7 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R8 2.90971 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R9 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R10 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R11 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R12 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R13 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R14 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 A1 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A2 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A3 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A4 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A5 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A6 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A7 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A8 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A9 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A10 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A11 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A12 1.93495 -0.00001 0.00003 -0.00004 0.00001 1.93495 A13 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A14 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A15 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A16 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A17 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A18 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A19 1.93495 -0.00001 0.00003 -0.00004 0.00001 1.93495 A20 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A21 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A22 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A23 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A24 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 D1 0.24017 0.00000 0.00067 -0.00005 0.00062 0.24079 D2 -2.92156 0.00000 0.00064 0.00001 0.00065 -2.92091 D3 -2.92156 0.00000 0.00064 0.00001 0.00065 -2.92091 D4 0.19990 0.00000 0.00061 0.00006 0.00068 0.20058 D5 0.03379 0.00000 -0.00009 0.00005 -0.00004 0.03376 D6 3.10517 -0.00001 -0.00002 -0.00010 -0.00012 3.10504 D7 -3.08723 0.00000 -0.00006 -0.00001 -0.00006 -3.08729 D8 -0.01586 0.00000 0.00001 -0.00015 -0.00015 -0.01600 D9 0.03379 0.00000 -0.00009 0.00005 -0.00004 0.03376 D10 3.10516 -0.00001 -0.00002 -0.00010 -0.00012 3.10504 D11 -3.08723 0.00000 -0.00006 0.00000 -0.00006 -3.08729 D12 -0.01586 0.00000 0.00001 -0.00015 -0.00015 -0.01600 D13 -0.52406 0.00000 -0.00097 -0.00007 -0.00104 -0.52509 D14 1.58656 0.00000 -0.00101 -0.00020 -0.00121 1.58536 D15 -2.67328 -0.00001 -0.00083 -0.00023 -0.00105 -2.67434 D16 2.68627 0.00000 -0.00103 0.00007 -0.00096 2.68532 D17 -1.48629 0.00000 -0.00107 -0.00005 -0.00112 -1.48742 D18 0.53705 0.00000 -0.00089 -0.00008 -0.00097 0.53607 D19 0.73529 0.00001 0.00143 0.00011 0.00154 0.73683 D20 2.89365 0.00000 0.00131 0.00017 0.00147 2.89512 D21 -1.36414 0.00001 0.00148 0.00019 0.00167 -1.36247 D22 -1.36414 0.00001 0.00148 0.00019 0.00167 -1.36247 D23 0.79423 0.00000 0.00135 0.00025 0.00160 0.79583 D24 2.81962 0.00000 0.00153 0.00027 0.00181 2.82143 D25 2.89365 0.00000 0.00131 0.00017 0.00147 2.89512 D26 -1.23117 0.00000 0.00118 0.00023 0.00140 -1.22977 D27 0.79423 0.00000 0.00135 0.00025 0.00160 0.79583 D28 -0.52406 0.00000 -0.00097 -0.00007 -0.00104 -0.52509 D29 2.68627 0.00000 -0.00103 0.00007 -0.00096 2.68532 D30 -2.67328 -0.00001 -0.00083 -0.00023 -0.00105 -2.67434 D31 0.53704 0.00000 -0.00089 -0.00008 -0.00097 0.53607 D32 1.58656 0.00000 -0.00101 -0.00020 -0.00120 1.58536 D33 -1.48630 0.00000 -0.00107 -0.00005 -0.00112 -1.48742 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002592 0.001800 NO RMS Displacement 0.000774 0.001200 YES Predicted change in Energy=-5.111680D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.613643 0.050424 0.038301 2 6 0 -1.613586 1.498297 -0.199059 3 6 0 -2.760089 2.197879 -0.173175 4 6 0 -4.069044 1.510591 0.144912 5 6 0 -4.069105 0.038326 -0.305649 6 6 0 -2.760203 -0.649067 0.012427 7 1 0 -0.662962 -0.447135 0.216803 8 1 0 -0.662867 1.995780 -0.377570 9 1 0 -2.758013 3.276429 -0.315389 10 1 0 -4.234836 1.562936 1.234781 11 1 0 -4.910969 -0.493241 0.153407 12 1 0 -2.758211 -1.727617 0.154641 13 1 0 -4.910869 2.042225 -0.314137 14 1 0 -4.234910 -0.014006 -1.395516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 2.858750 2.479464 1.512252 0.000000 5 C 2.479464 2.858750 2.528783 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528783 1.512252 7 H 1.087760 2.204843 3.397959 3.929282 3.480005 8 H 2.204843 1.087760 2.116828 3.480005 3.929282 9 H 3.441189 2.117781 1.087887 2.246967 3.493475 10 H 3.254214 2.988482 2.135502 1.103649 2.173667 11 H 3.343827 3.868228 3.460500 2.173534 1.096371 12 H 2.117781 3.441189 3.939160 3.493475 2.246967 13 H 3.868228 3.343827 2.161007 1.096371 2.173534 14 H 2.988482 3.254214 2.926029 2.173667 1.103649 6 7 8 9 10 6 C 0.000000 7 H 2.116828 0.000000 8 H 3.397959 2.514183 0.000000 9 H 3.939160 4.305507 2.456331 0.000000 10 H 2.926029 4.223144 3.942840 2.742278 0.000000 11 H 2.161007 4.248730 4.952123 4.366394 2.419585 12 H 1.087887 2.456331 4.305507 5.026072 3.764952 13 H 3.460500 4.952123 4.248729 2.481542 1.756669 14 H 2.135502 3.942840 4.223144 3.764952 3.066791 11 12 13 14 11 H 0.000000 12 H 2.481542 0.000000 13 H 2.578213 4.366394 0.000000 14 H 1.756669 2.742278 2.419584 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.260196 0.726164 0.104181 2 6 0 -1.260195 -0.726165 -0.104181 3 6 0 -0.113664 -1.425044 -0.064320 4 6 0 1.195265 -0.731481 0.239954 5 6 0 1.195264 0.731482 -0.239954 6 6 0 -0.113665 1.425044 0.064320 7 1 0 -2.210896 1.227154 0.272704 8 1 0 -2.210895 -1.227157 -0.272704 9 1 0 -0.115698 -2.506222 -0.184940 10 1 0 1.361063 -0.762017 1.330651 11 1 0 2.037108 1.272155 0.208377 12 1 0 -0.115700 2.506221 0.184940 13 1 0 2.037109 -1.272153 -0.208377 14 1 0 1.361062 0.762018 -1.330651 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547715 5.0411555 2.6739991 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609409264 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ha3915\TSLAB\exercise\2\r1 b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000059 0.000000 0.000001 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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) = -233.418911872 A.U. after 7 cycles NFock= 7 Conv=0.26D-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 -0.000007831 -0.000016736 0.000001030 2 6 -0.000007822 0.000016728 -0.000001029 3 6 0.000016747 0.000000053 0.000000831 4 6 -0.000018469 -0.000010521 0.000007255 5 6 -0.000018459 0.000010522 -0.000007267 6 6 0.000016750 -0.000000031 -0.000000801 7 1 0.000001282 0.000002000 -0.000001835 8 1 0.000001282 -0.000002002 0.000001830 9 1 0.000001316 -0.000000249 0.000003137 10 1 0.000001368 0.000002023 -0.000004244 11 1 0.000005582 0.000000654 -0.000001006 12 1 0.000001316 0.000000243 -0.000003148 13 1 0.000005580 -0.000000656 0.000001007 14 1 0.000001358 -0.000002029 0.000004240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018469 RMS 0.000007575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012469 RMS 0.000003246 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -6.55D-08 DEPred=-5.11D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.20D-03 DXMaxT set to 8.03D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01277 0.01333 0.01634 0.01963 Eigenvalues --- 0.02260 0.02346 0.03815 0.04205 0.05462 Eigenvalues --- 0.06012 0.08890 0.09322 0.09411 0.12022 Eigenvalues --- 0.12094 0.15941 0.15958 0.15998 0.20503 Eigenvalues --- 0.20977 0.21999 0.28051 0.30974 0.31380 Eigenvalues --- 0.32332 0.32382 0.32888 0.33385 0.35038 Eigenvalues --- 0.35139 0.35161 0.35178 0.35458 0.53653 Eigenvalues --- 0.54561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07414 -0.08671 0.00896 -0.00362 0.00724 Iteration 1 RMS(Cart)= 0.00021260 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R2 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R7 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R8 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R9 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R10 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R11 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R12 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R13 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R14 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 A1 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A2 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A3 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A4 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A5 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A6 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A7 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A8 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A9 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A10 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A11 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A12 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A13 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A14 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A15 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A16 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A17 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A18 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A19 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A20 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A21 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A22 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A23 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A24 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 D1 0.24079 0.00000 -0.00017 0.00002 -0.00015 0.24064 D2 -2.92091 0.00000 -0.00016 0.00001 -0.00014 -2.92105 D3 -2.92091 0.00000 -0.00016 0.00001 -0.00014 -2.92105 D4 0.20058 0.00000 -0.00015 0.00001 -0.00014 0.20044 D5 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D6 3.10504 0.00000 -0.00003 0.00003 0.00000 3.10504 D7 -3.08729 0.00000 0.00001 -0.00001 -0.00001 -3.08730 D8 -0.01600 0.00000 -0.00004 0.00003 -0.00001 -0.01601 D9 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D10 3.10504 0.00000 -0.00003 0.00003 0.00000 3.10504 D11 -3.08729 0.00000 0.00001 -0.00001 -0.00001 -3.08730 D12 -0.01600 0.00000 -0.00004 0.00003 -0.00001 -0.01601 D13 -0.52509 0.00000 0.00025 0.00002 0.00027 -0.52483 D14 1.58536 0.00000 0.00033 0.00002 0.00035 1.58571 D15 -2.67434 0.00000 0.00026 0.00002 0.00028 -2.67406 D16 2.68532 0.00000 0.00029 -0.00003 0.00027 2.68558 D17 -1.48742 0.00000 0.00037 -0.00002 0.00035 -1.48707 D18 0.53607 0.00000 0.00030 -0.00002 0.00028 0.53635 D19 0.73683 0.00000 -0.00038 -0.00002 -0.00040 0.73643 D20 2.89512 0.00000 -0.00039 -0.00004 -0.00043 2.89469 D21 -1.36247 0.00000 -0.00044 0.00000 -0.00043 -1.36290 D22 -1.36247 0.00000 -0.00044 0.00000 -0.00043 -1.36290 D23 0.79583 0.00000 -0.00045 -0.00001 -0.00047 0.79536 D24 2.82143 0.00000 -0.00050 0.00003 -0.00047 2.82096 D25 2.89512 0.00000 -0.00039 -0.00004 -0.00043 2.89469 D26 -1.22977 0.00000 -0.00041 -0.00006 -0.00047 -1.23023 D27 0.79583 0.00000 -0.00045 -0.00001 -0.00047 0.79536 D28 -0.52509 0.00000 0.00025 0.00002 0.00027 -0.52483 D29 2.68532 0.00000 0.00029 -0.00003 0.00027 2.68558 D30 -2.67434 0.00000 0.00026 0.00002 0.00028 -2.67406 D31 0.53607 0.00000 0.00030 -0.00002 0.00028 0.53635 D32 1.58536 0.00000 0.00033 0.00002 0.00035 1.58570 D33 -1.48742 0.00000 0.00037 -0.00002 0.00035 -1.48707 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000701 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-3.783098D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5397 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1036 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0964 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0964 -DE/DX = 0.0 ! ! R13 R(5,14) 1.1036 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5487 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7261 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7151 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5487 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7261 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4049 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.8079 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.6676 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9048 -DE/DX = 0.0 ! ! A11 A(3,4,10) 108.4323 -DE/DX = 0.0 ! ! A12 A(3,4,13) 110.8645 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.5317 -DE/DX = 0.0 ! ! A14 A(5,4,13) 109.9451 -DE/DX = 0.0 ! ! A15 A(10,4,13) 105.9696 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9048 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.9451 -DE/DX = 0.0 ! ! A18 A(4,5,14) 109.5317 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.8645 -DE/DX = 0.0 ! ! A20 A(6,5,14) 108.4323 -DE/DX = 0.0 ! ! A21 A(11,5,14) 105.9697 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4049 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.8079 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.6676 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 13.7962 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -167.3557 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -167.3557 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 11.4925 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.9341 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 177.9059 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -176.8888 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.917 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9341 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 177.9059 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -176.8888 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.917 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -30.0857 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 90.8343 -DE/DX = 0.0 ! ! D15 D(2,3,4,13) -153.2283 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 153.8573 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -85.2227 -DE/DX = 0.0 ! ! D18 D(9,3,4,13) 30.7148 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 42.217 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 165.8783 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -78.0635 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -78.0635 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 45.5977 -DE/DX = 0.0 ! ! D24 D(10,4,5,14) 161.6559 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) 165.8783 -DE/DX = 0.0 ! ! D26 D(13,4,5,11) -70.4605 -DE/DX = 0.0 ! ! D27 D(13,4,5,14) 45.5977 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -30.0857 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 153.8573 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -153.2283 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 30.7147 -DE/DX = 0.0 ! ! D32 D(14,5,6,1) 90.8343 -DE/DX = 0.0 ! ! D33 D(14,5,6,12) -85.2227 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.613643 0.050424 0.038301 2 6 0 -1.613586 1.498297 -0.199059 3 6 0 -2.760089 2.197879 -0.173175 4 6 0 -4.069044 1.510591 0.144912 5 6 0 -4.069105 0.038326 -0.305649 6 6 0 -2.760203 -0.649067 0.012427 7 1 0 -0.662962 -0.447135 0.216803 8 1 0 -0.662867 1.995780 -0.377570 9 1 0 -2.758013 3.276429 -0.315389 10 1 0 -4.234836 1.562936 1.234781 11 1 0 -4.910969 -0.493241 0.153407 12 1 0 -2.758211 -1.727617 0.154641 13 1 0 -4.910869 2.042225 -0.314137 14 1 0 -4.234910 -0.014006 -1.395516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 2.858750 2.479464 1.512252 0.000000 5 C 2.479464 2.858750 2.528783 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528783 1.512252 7 H 1.087760 2.204843 3.397959 3.929282 3.480005 8 H 2.204843 1.087760 2.116828 3.480005 3.929282 9 H 3.441189 2.117781 1.087887 2.246967 3.493475 10 H 3.254214 2.988482 2.135502 1.103649 2.173667 11 H 3.343827 3.868228 3.460500 2.173534 1.096371 12 H 2.117781 3.441189 3.939160 3.493475 2.246967 13 H 3.868228 3.343827 2.161007 1.096371 2.173534 14 H 2.988482 3.254214 2.926029 2.173667 1.103649 6 7 8 9 10 6 C 0.000000 7 H 2.116828 0.000000 8 H 3.397959 2.514183 0.000000 9 H 3.939160 4.305507 2.456331 0.000000 10 H 2.926029 4.223144 3.942840 2.742278 0.000000 11 H 2.161007 4.248730 4.952123 4.366394 2.419585 12 H 1.087887 2.456331 4.305507 5.026072 3.764952 13 H 3.460500 4.952123 4.248729 2.481542 1.756669 14 H 2.135502 3.942840 4.223144 3.764952 3.066791 11 12 13 14 11 H 0.000000 12 H 2.481542 0.000000 13 H 2.578213 4.366394 0.000000 14 H 1.756669 2.742278 2.419584 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.260196 0.726164 0.104181 2 6 0 -1.260195 -0.726165 -0.104181 3 6 0 -0.113664 -1.425044 -0.064320 4 6 0 1.195265 -0.731481 0.239954 5 6 0 1.195264 0.731482 -0.239954 6 6 0 -0.113665 1.425044 0.064320 7 1 0 -2.210896 1.227154 0.272704 8 1 0 -2.210895 -1.227157 -0.272704 9 1 0 -0.115698 -2.506222 -0.184940 10 1 0 1.361063 -0.762017 1.330651 11 1 0 2.037108 1.272155 0.208377 12 1 0 -0.115700 2.506221 0.184940 13 1 0 2.037109 -1.272153 -0.208377 14 1 0 1.361062 0.762018 -1.330651 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547715 5.0411555 2.6739991 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.00112 0.00184 0.11374 0.10151 0.69262 2 2S -0.00011 0.00020 0.00516 0.00470 0.03442 3 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 4 2PY 0.00001 -0.00005 -0.00003 -0.00019 0.00008 5 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 6 3S 0.00037 -0.00226 0.00254 0.00299 -0.00823 7 3PX 0.00016 -0.00101 0.00165 0.00203 -0.00130 8 3PY 0.00034 0.00138 0.00028 0.00033 -0.00074 9 3PZ 0.00002 0.00014 -0.00023 -0.00018 0.00014 10 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 11 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 12 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 13 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 14 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 15 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 16 2 C 1S 0.00112 -0.00184 0.11374 -0.10150 0.69262 17 2S -0.00011 -0.00020 0.00516 -0.00470 0.03442 18 2PX -0.00011 -0.00001 -0.00022 0.00023 0.00009 19 2PY -0.00001 -0.00005 0.00003 -0.00019 -0.00008 20 2PZ 0.00000 0.00005 -0.00003 0.00000 0.00000 21 3S 0.00037 0.00226 0.00254 -0.00299 -0.00823 22 3PX 0.00016 0.00101 0.00165 -0.00203 -0.00130 23 3PY -0.00034 0.00138 -0.00028 0.00033 0.00074 24 3PZ -0.00002 0.00014 0.00023 -0.00018 -0.00014 25 4XX 0.00000 -0.00005 -0.00123 0.00114 -0.00652 26 4YY 0.00001 0.00000 -0.00129 0.00114 -0.00680 27 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 28 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 29 4XZ 0.00001 -0.00003 0.00000 -0.00001 0.00004 30 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00003 31 3 C 1S 0.02271 -0.02480 0.69233 -0.69414 -0.11409 32 2S 0.00084 -0.00113 0.03444 -0.03453 -0.00615 33 2PX -0.00013 0.00007 0.00007 -0.00010 0.00020 34 2PY -0.00013 -0.00001 0.00011 -0.00011 -0.00021 35 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 36 3S 0.00313 -0.00423 -0.01049 0.01073 0.00523 37 3PX 0.00192 -0.00161 0.00001 0.00002 -0.00117 38 3PY 0.00130 -0.00170 -0.00188 0.00162 0.00154 39 3PZ 0.00036 -0.00042 -0.00038 0.00025 0.00013 40 4XX -0.00050 0.00047 -0.00638 0.00647 0.00087 41 4YY -0.00030 0.00034 -0.00646 0.00648 0.00094 42 4ZZ -0.00041 0.00031 -0.00665 0.00665 0.00096 43 4XY -0.00007 0.00012 -0.00011 0.00008 0.00001 44 4XZ -0.00003 0.00006 0.00001 -0.00003 -0.00002 45 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 46 4 C 1S 0.70174 -0.70184 -0.02280 0.02493 0.00257 47 2S 0.03531 -0.03572 -0.00137 0.00125 0.00008 48 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 49 2PY -0.00001 -0.00005 -0.00006 -0.00013 0.00001 50 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 51 3S -0.01091 0.01836 0.00280 -0.00302 -0.00067 52 3PX 0.00104 -0.00116 -0.00164 0.00116 0.00021 53 3PY 0.00112 0.00207 -0.00003 0.00056 0.00004 54 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 55 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 56 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 57 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 58 4XY -0.00006 0.00002 -0.00014 0.00010 0.00004 59 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 60 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 61 5 C 1S 0.70173 0.70184 -0.02280 -0.02494 0.00257 62 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 63 2PX -0.00008 -0.00004 0.00019 0.00010 0.00006 64 2PY 0.00001 -0.00005 0.00006 -0.00013 -0.00001 65 2PZ -0.00004 0.00003 0.00000 -0.00012 0.00002 66 3S -0.01091 -0.01836 0.00280 0.00302 -0.00067 67 3PX 0.00104 0.00116 -0.00164 -0.00116 0.00021 68 3PY -0.00112 0.00207 0.00003 0.00056 -0.00004 69 3PZ 0.00020 -0.00101 -0.00014 0.00065 -0.00015 70 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 71 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 72 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 73 4XY 0.00006 0.00002 0.00014 0.00010 -0.00004 74 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 75 4YZ 0.00012 -0.00003 -0.00006 -0.00002 0.00002 76 6 C 1S 0.02271 0.02480 0.69231 0.69416 -0.11409 77 2S 0.00084 0.00113 0.03444 0.03454 -0.00615 78 2PX -0.00013 -0.00007 0.00007 0.00010 0.00020 79 2PY 0.00013 -0.00001 -0.00011 -0.00011 0.00021 80 2PZ 0.00001 0.00003 -0.00002 -0.00005 0.00002 81 3S 0.00313 0.00423 -0.01049 -0.01073 0.00523 82 3PX 0.00192 0.00161 0.00001 -0.00002 -0.00117 83 3PY -0.00130 -0.00170 0.00188 0.00162 -0.00154 84 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 85 4XX -0.00050 -0.00047 -0.00638 -0.00647 0.00087 86 4YY -0.00030 -0.00034 -0.00646 -0.00648 0.00094 87 4ZZ -0.00041 -0.00031 -0.00665 -0.00665 0.00096 88 4XY 0.00007 0.00012 0.00011 0.00008 -0.00001 89 4XZ 0.00003 0.00006 -0.00001 -0.00003 0.00002 90 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 91 7 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 92 2S 0.00013 -0.00033 0.00051 0.00041 0.00116 93 8 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 94 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 95 9 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 96 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 97 10 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 98 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 99 11 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 100 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 101 12 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 102 2S 0.00037 0.00020 0.00095 0.00109 0.00008 103 13 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 104 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 105 14 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 106 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S 0.69476 -0.09472 0.10589 0.07315 -0.07804 2 2S 0.03505 0.18077 -0.20690 -0.14546 0.15889 3 2PX 0.00018 0.05350 0.00091 -0.06342 0.00987 4 2PY -0.00030 -0.02014 0.03760 -0.08558 0.09619 5 2PZ -0.00005 -0.00799 0.00638 -0.00081 0.01615 6 3S -0.01718 0.11809 -0.15157 -0.09249 0.11541 7 3PX -0.00370 0.00463 0.00865 0.01138 -0.02713 8 3PY 0.00300 -0.00393 0.00713 -0.02163 0.03018 9 3PZ 0.00070 -0.00060 0.00036 -0.00231 0.00820 10 4XX -0.00623 0.00269 0.00132 -0.00646 0.00334 11 4YY -0.00607 0.00294 -0.00518 0.00708 -0.00683 12 4ZZ -0.00651 -0.01015 0.01031 0.00654 -0.00636 13 4XY 0.00015 0.00048 0.00095 -0.00506 -0.00048 14 4XZ 0.00001 -0.00140 0.00130 0.00131 -0.00073 15 4YZ 0.00008 0.00181 -0.00267 0.00033 -0.00010 16 2 C 1S -0.69476 -0.09472 0.10589 -0.07316 0.07804 17 2S -0.03505 0.18077 -0.20690 0.14546 -0.15889 18 2PX -0.00018 0.05350 0.00091 0.06342 -0.00987 19 2PY -0.00030 0.02014 -0.03760 -0.08558 0.09619 20 2PZ -0.00005 0.00799 -0.00638 -0.00081 0.01615 21 3S 0.01718 0.11809 -0.15157 0.09249 -0.11541 22 3PX 0.00370 0.00463 0.00865 -0.01138 0.02713 23 3PY 0.00300 0.00393 -0.00713 -0.02163 0.03018 24 3PZ 0.00070 0.00060 -0.00036 -0.00231 0.00820 25 4XX 0.00623 0.00269 0.00132 0.00646 -0.00334 26 4YY 0.00607 0.00294 -0.00518 -0.00708 0.00683 27 4ZZ 0.00651 -0.01015 0.01031 -0.00654 0.00636 28 4XY 0.00015 -0.00048 -0.00095 -0.00506 -0.00048 29 4XZ 0.00001 0.00140 -0.00130 0.00131 -0.00073 30 4YZ -0.00008 0.00181 -0.00267 -0.00033 0.00010 31 3 C 1S 0.10186 -0.09271 0.01519 -0.12679 0.01449 32 2S 0.00550 0.17663 -0.02993 0.24689 -0.02807 33 2PX -0.00015 -0.01119 0.10978 -0.02206 0.16967 34 2PY 0.00014 0.05461 -0.01063 0.02039 -0.00572 35 2PZ -0.00001 0.00629 0.01062 0.00578 0.03167 36 3S -0.00799 0.11312 -0.02379 0.19779 -0.04087 37 3PX 0.00095 0.00119 0.01982 0.00003 0.04194 38 3PY -0.00296 0.00356 -0.00227 -0.00034 -0.00748 39 3PZ -0.00020 0.00043 0.00185 0.00085 0.00809 40 4XX -0.00065 0.00303 0.00194 0.00255 0.00213 41 4YY -0.00076 0.00222 -0.00019 0.00092 -0.00025 42 4ZZ -0.00087 -0.00972 0.00191 -0.01192 0.00209 43 4XY -0.00005 -0.00075 0.00968 -0.00131 0.00816 44 4XZ 0.00003 0.00183 0.00154 0.00233 0.00231 45 4YZ 0.00001 0.00156 0.00077 0.00205 0.00182 46 4 C 1S -0.00186 -0.08894 -0.11096 -0.06272 -0.10245 47 2S -0.00027 0.16567 0.21507 0.12107 0.20646 48 2PX -0.00004 -0.03693 0.02490 -0.04252 0.01910 49 2PY 0.00000 0.01987 0.04045 -0.06396 -0.09801 50 2PZ 0.00001 -0.01382 -0.01052 -0.00032 0.04015 51 3S 0.00313 0.13095 0.18364 0.10490 0.20506 52 3PX -0.00096 -0.00843 0.01144 -0.00690 0.00975 53 3PY 0.00038 0.00474 0.00567 -0.01380 -0.03514 54 3PZ -0.00051 0.00131 -0.00140 0.00217 0.01682 55 4XX -0.00009 0.00171 -0.00510 0.00599 0.00011 56 4YY -0.00005 0.00109 0.00325 -0.00634 -0.01019 57 4ZZ -0.00003 -0.00287 0.00019 -0.00083 0.00339 58 4XY 0.00000 0.00029 -0.00218 0.00385 -0.00312 59 4XZ 0.00002 0.00126 -0.00145 0.00135 -0.00163 60 4YZ -0.00004 -0.00109 -0.00195 0.00305 0.00532 61 5 C 1S 0.00186 -0.08894 -0.11096 0.06272 0.10245 62 2S 0.00027 0.16567 0.21507 -0.12107 -0.20646 63 2PX 0.00004 -0.03693 0.02490 0.04252 -0.01910 64 2PY 0.00000 -0.01987 -0.04045 -0.06396 -0.09801 65 2PZ 0.00001 0.01382 0.01052 -0.00032 0.04015 66 3S -0.00313 0.13095 0.18364 -0.10490 -0.20506 67 3PX 0.00096 -0.00843 0.01144 0.00690 -0.00975 68 3PY 0.00038 -0.00474 -0.00567 -0.01380 -0.03514 69 3PZ -0.00051 -0.00131 0.00140 0.00217 0.01682 70 4XX 0.00009 0.00171 -0.00510 -0.00599 -0.00011 71 4YY 0.00005 0.00109 0.00325 0.00634 0.01019 72 4ZZ 0.00003 -0.00287 0.00019 0.00083 -0.00339 73 4XY 0.00000 -0.00029 0.00218 0.00385 -0.00312 74 4XZ 0.00002 -0.00126 0.00145 0.00135 -0.00163 75 4YZ 0.00004 -0.00109 -0.00195 -0.00305 -0.00532 76 6 C 1S -0.10186 -0.09271 0.01519 0.12679 -0.01449 77 2S -0.00550 0.17663 -0.02993 -0.24689 0.02807 78 2PX 0.00015 -0.01119 0.10978 0.02206 -0.16967 79 2PY 0.00014 -0.05461 0.01063 0.02039 -0.00572 80 2PZ -0.00001 -0.00629 -0.01062 0.00578 0.03167 81 3S 0.00799 0.11312 -0.02379 -0.19779 0.04087 82 3PX -0.00095 0.00119 0.01982 -0.00003 -0.04194 83 3PY -0.00296 -0.00356 0.00227 -0.00034 -0.00748 84 3PZ -0.00020 -0.00043 -0.00185 0.00085 0.00809 85 4XX 0.00065 0.00303 0.00194 -0.00255 -0.00213 86 4YY 0.00076 0.00222 -0.00019 -0.00092 0.00025 87 4ZZ 0.00087 -0.00972 0.00191 0.01192 -0.00209 88 4XY -0.00005 0.00075 -0.00968 -0.00131 0.00816 89 4XZ 0.00003 -0.00183 -0.00154 0.00233 0.00231 90 4YZ -0.00001 0.00156 0.00077 -0.00205 -0.00182 91 7 H 1S -0.00029 0.03726 -0.06327 -0.04174 0.07658 92 2S 0.00046 0.00411 -0.01426 -0.00204 0.02253 93 8 H 1S 0.00029 0.03726 -0.06327 0.04174 -0.07658 94 2S -0.00046 0.00411 -0.01426 0.00204 -0.02253 95 9 H 1S -0.00006 0.03672 -0.00650 0.07585 -0.00979 96 2S -0.00021 0.00377 -0.00150 0.01736 -0.00454 97 10 H 1S -0.00009 0.04333 0.06717 0.03748 0.09614 98 2S 0.00010 0.00153 0.01503 0.00566 0.03500 99 11 H 1S 0.00007 0.04002 0.07234 -0.03993 -0.09785 100 2S 0.00016 0.00579 0.01531 -0.00892 -0.03809 101 12 H 1S 0.00006 0.03672 -0.00650 -0.07585 0.00979 102 2S 0.00021 0.00377 -0.00150 -0.01736 0.00454 103 13 H 1S -0.00007 0.04002 0.07234 0.03993 0.09785 104 2S -0.00016 0.00579 0.01531 0.00892 0.03809 105 14 H 1S 0.00009 0.04333 0.06717 -0.03748 -0.09614 106 2S -0.00010 0.00153 0.01503 -0.00566 -0.03500 11 12 13 14 15 O O O O O Eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 1 1 C 1S 0.05787 0.00560 0.06298 -0.02964 0.00779 2 2S -0.11980 -0.01183 -0.13234 0.05836 -0.01357 3 2PX 0.13459 0.19485 0.08085 -0.10985 -0.15816 4 2PY 0.14376 -0.10993 -0.06823 0.02102 -0.22252 5 2PZ 0.00803 -0.02666 -0.00181 0.07401 -0.02815 6 3S -0.09809 -0.01758 -0.11924 0.09696 -0.01674 7 3PX 0.05081 0.06871 0.05138 -0.02026 -0.06039 8 3PY 0.03556 -0.03500 -0.02467 0.00015 -0.08068 9 3PZ 0.00030 -0.00776 0.00009 0.03212 -0.01111 10 4XX 0.00362 -0.00226 -0.00445 0.00392 -0.00124 11 4YY -0.00408 -0.00214 0.00883 -0.00341 0.00362 12 4ZZ 0.00435 -0.00015 0.00409 -0.00326 0.00103 13 4XY 0.00691 -0.00126 0.00955 -0.01039 -0.00194 14 4XZ 0.00089 0.00036 0.00405 0.00107 -0.00080 15 4YZ -0.00282 -0.00094 -0.00018 -0.00044 0.00071 16 2 C 1S 0.05787 0.00560 -0.06298 0.02964 0.00779 17 2S -0.11980 -0.01183 0.13234 -0.05836 -0.01357 18 2PX 0.13459 0.19485 -0.08085 0.10985 -0.15816 19 2PY -0.14376 0.10993 -0.06823 0.02102 0.22252 20 2PZ -0.00803 0.02666 -0.00181 0.07401 0.02815 21 3S -0.09809 -0.01758 0.11924 -0.09696 -0.01674 22 3PX 0.05081 0.06871 -0.05138 0.02026 -0.06039 23 3PY -0.03556 0.03500 -0.02467 0.00015 0.08068 24 3PZ -0.00030 0.00776 0.00009 0.03212 0.01111 25 4XX 0.00362 -0.00226 0.00445 -0.00392 -0.00124 26 4YY -0.00408 -0.00214 -0.00883 0.00341 0.00362 27 4ZZ 0.00435 -0.00015 -0.00409 0.00326 0.00103 28 4XY -0.00691 0.00126 0.00955 -0.01039 0.00194 29 4XZ -0.00089 -0.00036 0.00405 0.00107 0.00080 30 4YZ -0.00282 -0.00094 0.00018 0.00044 0.00071 31 3 C 1S -0.10330 0.00586 0.05685 -0.03452 -0.00301 32 2S 0.21140 -0.01185 -0.11852 0.07091 0.00600 33 2PX -0.00130 0.00201 -0.08362 -0.03745 0.27039 34 2PY -0.07478 0.20786 0.10826 -0.03172 -0.04617 35 2PZ -0.00629 0.02125 0.04345 0.07500 0.05639 36 3S 0.17231 -0.02909 -0.11521 0.10357 0.02991 37 3PX 0.00831 0.00589 -0.03555 -0.01074 0.08444 38 3PY -0.04484 0.06814 0.04814 -0.00745 -0.00276 39 3PZ -0.00378 0.00619 0.01987 0.03947 0.02422 40 4XX -0.00763 -0.00299 0.01061 -0.00990 -0.00255 41 4YY 0.00451 -0.00144 -0.00979 0.00515 0.00417 42 4ZZ -0.00833 -0.00009 0.00560 -0.00069 0.00051 43 4XY 0.00053 -0.00132 -0.00227 -0.00107 0.00536 44 4XZ 0.00060 -0.00044 0.00314 0.00206 0.00206 45 4YZ 0.00167 -0.00065 0.00039 0.00511 0.00234 46 4 C 1S 0.03849 0.00455 -0.04037 0.02259 0.00007 47 2S -0.07885 -0.00989 0.08100 -0.04705 0.00179 48 2PX -0.09859 -0.13695 0.06884 -0.10857 -0.18064 49 2PY -0.08225 0.07746 0.02245 0.09327 -0.15796 50 2PZ -0.00497 -0.00949 0.17158 0.22187 0.03407 51 3S -0.07252 -0.01267 0.10691 -0.06383 0.00602 52 3PX -0.03952 -0.05880 0.02992 -0.04169 -0.07501 53 3PY -0.02275 0.03690 0.01165 0.04877 -0.07797 54 3PZ -0.00137 0.00407 0.07109 0.09956 0.00925 55 4XX 0.00663 0.00193 -0.00417 -0.00477 0.00050 56 4YY -0.00090 -0.00248 -0.00679 0.00311 -0.00094 57 4ZZ -0.00283 -0.00351 0.00795 0.00463 -0.00034 58 4XY 0.00592 -0.00149 -0.00702 0.01085 0.00415 59 4XZ 0.00340 0.00444 -0.00032 0.00537 0.00360 60 4YZ 0.00281 -0.00318 0.00237 -0.00069 0.00230 61 5 C 1S 0.03849 0.00455 0.04037 -0.02259 0.00007 62 2S -0.07885 -0.00989 -0.08100 0.04705 0.00179 63 2PX -0.09859 -0.13694 -0.06884 0.10857 -0.18064 64 2PY 0.08225 -0.07746 0.02245 0.09327 0.15796 65 2PZ 0.00497 0.00949 0.17158 0.22187 -0.03407 66 3S -0.07252 -0.01267 -0.10691 0.06383 0.00602 67 3PX -0.03952 -0.05880 -0.02992 0.04169 -0.07501 68 3PY 0.02275 -0.03690 0.01165 0.04877 0.07797 69 3PZ 0.00137 -0.00407 0.07109 0.09956 -0.00925 70 4XX 0.00663 0.00193 0.00417 0.00477 0.00050 71 4YY -0.00090 -0.00248 0.00679 -0.00311 -0.00094 72 4ZZ -0.00283 -0.00351 -0.00795 -0.00463 -0.00034 73 4XY -0.00592 0.00149 -0.00702 0.01085 -0.00415 74 4XZ -0.00340 -0.00444 -0.00032 0.00537 -0.00360 75 4YZ 0.00281 -0.00318 -0.00237 0.00069 0.00230 76 6 C 1S -0.10330 0.00586 -0.05685 0.03452 -0.00301 77 2S 0.21140 -0.01185 0.11852 -0.07091 0.00600 78 2PX -0.00130 0.00201 0.08362 0.03745 0.27039 79 2PY 0.07478 -0.20786 0.10826 -0.03172 0.04617 80 2PZ 0.00629 -0.02125 0.04345 0.07500 -0.05639 81 3S 0.17231 -0.02909 0.11521 -0.10357 0.02991 82 3PX 0.00831 0.00589 0.03555 0.01074 0.08444 83 3PY 0.04484 -0.06814 0.04814 -0.00745 0.00276 84 3PZ 0.00378 -0.00619 0.01987 0.03947 -0.02422 85 4XX -0.00763 -0.00299 -0.01061 0.00990 -0.00255 86 4YY 0.00451 -0.00144 0.00979 -0.00515 0.00417 87 4ZZ -0.00833 -0.00009 -0.00560 0.00069 0.00051 88 4XY -0.00053 0.00132 -0.00227 -0.00107 -0.00536 89 4XZ -0.00060 0.00044 0.00314 0.00206 -0.00206 90 4YZ 0.00167 -0.00065 -0.00039 -0.00511 0.00234 91 7 H 1S -0.07126 -0.12188 -0.11829 0.10265 0.01300 92 2S -0.02982 -0.08106 -0.06759 0.08209 0.01268 93 8 H 1S -0.07126 -0.12188 0.11829 -0.10265 0.01300 94 2S -0.02982 -0.08106 0.06759 -0.08209 0.01268 95 9 H 1S 0.11928 -0.11369 -0.11890 0.05185 0.03114 96 2S 0.04877 -0.07580 -0.07303 0.03461 0.03179 97 10 H 1S -0.03825 -0.02189 0.13415 0.09716 0.00626 98 2S -0.01749 -0.02008 0.08377 0.07891 0.00588 99 11 H 1S -0.04566 -0.07803 -0.02110 0.15468 -0.04755 100 2S -0.01784 -0.04716 -0.00634 0.11446 -0.04269 101 12 H 1S 0.11928 -0.11369 0.11890 -0.05185 0.03114 102 2S 0.04877 -0.07580 0.07303 -0.03461 0.03179 103 13 H 1S -0.04566 -0.07803 0.02110 -0.15468 -0.04755 104 2S -0.01784 -0.04716 0.00634 -0.11446 -0.04269 105 14 H 1S -0.03825 -0.02189 -0.13415 -0.09716 0.00626 106 2S -0.01749 -0.02008 -0.08377 -0.07891 0.00588 16 17 18 19 20 O O O O O Eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 1 1 C 1S 0.01583 0.02134 -0.00260 -0.00094 -0.00472 2 2S -0.03609 -0.04901 0.00432 0.01149 0.01443 3 2PX -0.19696 -0.14936 0.03206 0.20339 0.00789 4 2PY 0.00635 0.20033 0.07952 0.02787 -0.21583 5 2PZ 0.03306 0.04070 -0.03285 -0.00395 -0.03639 6 3S -0.03469 -0.08747 -0.00047 -0.07618 0.01265 7 3PX -0.02603 -0.05552 0.00824 0.02325 -0.01139 8 3PY 0.03564 0.05224 0.02864 0.04427 -0.08059 9 3PZ 0.01487 0.01262 -0.01448 0.00957 -0.01079 10 4XX -0.00293 0.01274 0.00039 -0.00967 -0.01357 11 4YY 0.00992 -0.00709 -0.00132 0.00265 0.01140 12 4ZZ 0.00038 0.00088 0.00031 0.00095 0.00037 13 4XY -0.01004 -0.00322 0.00007 0.01582 0.00470 14 4XZ -0.00112 -0.00142 -0.00332 0.00516 0.00183 15 4YZ 0.00066 -0.00041 -0.00359 -0.00046 0.00082 16 2 C 1S -0.01583 0.02134 -0.00260 0.00094 -0.00472 17 2S 0.03609 -0.04901 0.00432 -0.01149 0.01443 18 2PX 0.19696 -0.14936 0.03206 -0.20339 0.00789 19 2PY 0.00635 -0.20033 -0.07952 0.02787 0.21583 20 2PZ 0.03306 -0.04070 0.03285 -0.00395 0.03639 21 3S 0.03469 -0.08747 -0.00047 0.07618 0.01265 22 3PX 0.02603 -0.05552 0.00824 -0.02325 -0.01139 23 3PY 0.03564 -0.05224 -0.02864 0.04427 0.08059 24 3PZ 0.01487 -0.01262 0.01448 0.00957 0.01079 25 4XX 0.00293 0.01274 0.00039 0.00967 -0.01357 26 4YY -0.00992 -0.00709 -0.00132 -0.00265 0.01140 27 4ZZ -0.00038 0.00088 0.00031 -0.00095 0.00037 28 4XY -0.01004 0.00322 -0.00007 0.01582 -0.00470 29 4XZ -0.00112 0.00142 0.00332 0.00516 -0.00183 30 4YZ -0.00066 -0.00041 -0.00359 0.00046 0.00082 31 3 C 1S -0.01987 0.00100 0.00534 -0.00439 0.01084 32 2S 0.04475 -0.00047 -0.01265 0.01471 -0.03128 33 2PX -0.02489 0.03508 -0.07969 0.26335 -0.04825 34 2PY 0.30378 0.02513 0.02287 0.04558 -0.20530 35 2PZ 0.02429 0.00360 0.10846 0.06829 -0.02022 36 3S 0.07639 -0.00033 -0.01660 -0.02450 -0.00426 37 3PX -0.01953 -0.02946 -0.04097 0.10344 -0.02266 38 3PY 0.09957 0.00211 0.00326 -0.01750 -0.05308 39 3PZ 0.00538 -0.00460 0.06111 0.03169 0.00132 40 4XX 0.00466 0.00115 0.00112 0.00269 -0.01541 41 4YY -0.01222 -0.00232 -0.00668 -0.00356 0.02108 42 4ZZ -0.00111 0.00052 0.00434 0.00091 0.00017 43 4XY -0.00254 0.01203 -0.00302 0.01021 -0.00089 44 4XZ -0.00080 0.00166 0.00509 0.00233 -0.00175 45 4YZ -0.00178 0.00020 0.00212 0.00179 0.00259 46 4 C 1S -0.01167 -0.02216 0.00566 -0.00691 -0.00091 47 2S 0.02360 0.04774 -0.01615 0.01721 0.00539 48 2PX -0.09790 -0.19125 -0.00144 -0.25750 0.04304 49 2PY -0.01437 0.21397 -0.09312 -0.02538 0.26936 50 2PZ -0.07932 -0.00569 0.30476 -0.02338 0.06775 51 3S 0.05444 0.09418 -0.00743 0.05199 -0.01681 52 3PX -0.03984 -0.09504 -0.00311 -0.13786 0.03450 53 3PY 0.01138 0.07829 -0.04684 -0.00919 0.13070 54 3PZ -0.04421 -0.01463 0.14174 -0.01948 0.02537 55 4XX 0.00840 -0.00867 -0.00359 -0.00055 -0.01359 56 4YY -0.00665 0.00362 -0.01299 0.00046 0.00509 57 4ZZ -0.00362 -0.00105 0.02109 -0.00429 0.00698 58 4XY 0.00326 0.00326 0.00201 0.01837 0.00387 59 4XZ 0.00096 0.00641 0.00256 0.00352 0.00179 60 4YZ -0.00204 -0.00742 -0.00773 -0.00196 -0.00880 61 5 C 1S 0.01167 -0.02216 0.00566 0.00691 -0.00091 62 2S -0.02360 0.04774 -0.01615 -0.01721 0.00539 63 2PX 0.09790 -0.19125 -0.00144 0.25750 0.04304 64 2PY -0.01437 -0.21397 0.09312 -0.02538 -0.26936 65 2PZ -0.07932 0.00569 -0.30476 -0.02338 -0.06775 66 3S -0.05444 0.09418 -0.00743 -0.05199 -0.01681 67 3PX 0.03984 -0.09504 -0.00311 0.13786 0.03450 68 3PY 0.01138 -0.07829 0.04684 -0.00919 -0.13070 69 3PZ -0.04421 0.01463 -0.14174 -0.01948 -0.02537 70 4XX -0.00840 -0.00867 -0.00359 0.00055 -0.01359 71 4YY 0.00665 0.00362 -0.01299 -0.00046 0.00509 72 4ZZ 0.00362 -0.00105 0.02109 0.00429 0.00698 73 4XY 0.00326 -0.00326 -0.00201 0.01837 -0.00387 74 4XZ 0.00096 -0.00641 -0.00256 0.00352 -0.00179 75 4YZ 0.00204 -0.00742 -0.00773 0.00196 -0.00880 76 6 C 1S 0.01987 0.00100 0.00534 0.00439 0.01084 77 2S -0.04475 -0.00047 -0.01265 -0.01471 -0.03128 78 2PX 0.02489 0.03508 -0.07969 -0.26335 -0.04825 79 2PY 0.30378 -0.02513 -0.02287 0.04557 0.20530 80 2PZ 0.02429 -0.00360 -0.10846 0.06829 0.02022 81 3S -0.07639 -0.00033 -0.01660 0.02450 -0.00426 82 3PX 0.01953 -0.02946 -0.04097 -0.10344 -0.02266 83 3PY 0.09957 -0.00211 -0.00326 -0.01750 0.05308 84 3PZ 0.00538 0.00460 -0.06111 0.03169 -0.00132 85 4XX -0.00466 0.00115 0.00112 -0.00269 -0.01541 86 4YY 0.01222 -0.00232 -0.00668 0.00356 0.02108 87 4ZZ 0.00111 0.00052 0.00434 -0.00091 0.00017 88 4XY -0.00254 -0.01203 0.00302 0.01021 0.00089 89 4XZ -0.00080 -0.00166 -0.00509 0.00233 0.00175 90 4YZ 0.00178 0.00020 0.00212 -0.00179 0.00259 91 7 H 1S 0.09591 0.12897 0.00519 -0.13263 -0.08614 92 2S 0.09628 0.13122 0.00165 -0.16075 -0.10262 93 8 H 1S -0.09591 0.12897 0.00519 0.13263 -0.08614 94 2S -0.09628 0.13122 0.00165 0.16075 -0.10262 95 9 H 1S -0.17078 -0.01994 -0.03481 -0.03384 0.15512 96 2S -0.16013 -0.02414 -0.03564 -0.04769 0.18124 97 10 H 1S -0.04623 -0.00259 0.20314 -0.03620 0.05461 98 2S -0.03851 -0.00481 0.18832 -0.03262 0.06332 99 11 H 1S 0.01058 -0.14272 -0.06302 0.12604 -0.09852 100 2S 0.01357 -0.13794 -0.05921 0.12928 -0.10670 101 12 H 1S 0.17078 -0.01994 -0.03481 0.03384 0.15512 102 2S 0.16013 -0.02414 -0.03564 0.04769 0.18124 103 13 H 1S -0.01058 -0.14272 -0.06302 -0.12604 -0.09852 104 2S -0.01357 -0.13794 -0.05921 -0.12928 -0.10670 105 14 H 1S 0.04623 -0.00259 0.20314 0.03620 0.05461 106 2S 0.03851 -0.00481 0.18832 0.03262 0.06332 21 22 23 24 25 O O V V V Eigenvalues -- -0.29944 -0.20554 -0.01711 0.08741 0.09760 1 1 C 1S 0.00217 0.00074 0.00350 -0.00459 0.03774 2 2S -0.00320 -0.00087 -0.01169 0.01814 -0.07341 3 2PX 0.04047 -0.02007 -0.03668 0.04947 0.11852 4 2PY -0.05021 0.03603 0.02858 -0.04745 -0.06376 5 2PZ 0.31379 -0.24041 -0.23383 0.32348 0.06475 6 3S -0.02725 -0.01068 -0.00042 -0.00213 -0.48943 7 3PX 0.00804 -0.02056 -0.00707 0.07644 0.26290 8 3PY -0.02869 0.02599 0.06778 -0.06527 -0.12326 9 3PZ 0.20415 -0.18688 -0.29371 0.51031 0.07290 10 4XX 0.00165 -0.00230 0.00329 -0.00358 0.00790 11 4YY 0.00122 0.00368 -0.00496 -0.00023 -0.00597 12 4ZZ -0.00255 -0.00162 0.00166 0.00520 0.00216 13 4XY 0.00175 0.00178 -0.00369 -0.00351 -0.01562 14 4XZ 0.00750 -0.01008 0.01707 -0.01007 -0.00596 15 4YZ -0.00581 -0.01574 0.01929 0.01206 0.00142 16 2 C 1S -0.00217 0.00074 -0.00350 -0.00459 0.03774 17 2S 0.00320 -0.00087 0.01169 0.01814 -0.07341 18 2PX -0.04047 -0.02007 0.03668 0.04947 0.11852 19 2PY -0.05021 -0.03603 0.02858 0.04745 0.06376 20 2PZ 0.31379 0.24041 -0.23383 -0.32348 -0.06475 21 3S 0.02725 -0.01068 0.00042 -0.00213 -0.48943 22 3PX -0.00804 -0.02056 0.00707 0.07644 0.26290 23 3PY -0.02869 -0.02599 0.06778 0.06527 0.12326 24 3PZ 0.20415 0.18688 -0.29371 -0.51031 -0.07290 25 4XX -0.00165 -0.00230 -0.00329 -0.00358 0.00790 26 4YY -0.00122 0.00368 0.00496 -0.00023 -0.00597 27 4ZZ 0.00255 -0.00162 -0.00166 0.00520 0.00216 28 4XY 0.00175 -0.00178 -0.00369 0.00351 0.01562 29 4XZ 0.00750 0.01008 0.01707 0.01007 0.00596 30 4YZ 0.00581 -0.01574 -0.01929 0.01206 0.00142 31 3 C 1S 0.00873 -0.00286 0.00072 0.00889 0.03802 32 2S -0.01558 0.00778 0.00235 0.00151 -0.08250 33 2PX -0.03541 -0.04200 -0.05937 -0.01423 -0.00233 34 2PY -0.04077 -0.03097 -0.03696 -0.03891 0.10818 35 2PZ 0.19716 0.31464 0.33848 0.18949 0.08992 36 3S -0.07322 0.01637 -0.01139 -0.14416 -0.42929 37 3PX -0.02619 -0.03077 -0.10143 -0.09477 0.02229 38 3PY -0.04320 -0.01675 -0.04433 -0.02754 0.30483 39 3PZ 0.12289 0.24988 0.41253 0.30199 0.13431 40 4XX 0.00330 0.00284 -0.00062 0.00101 -0.01255 41 4YY -0.00154 0.00005 0.00078 0.00621 0.01551 42 4ZZ -0.00047 -0.00299 -0.00009 -0.00044 0.00144 43 4XY -0.00079 0.00212 -0.00258 -0.00217 -0.00055 44 4XZ -0.01262 -0.01182 0.00914 0.02065 0.00175 45 4YZ 0.00612 0.00326 -0.00829 -0.00859 -0.00058 46 4 C 1S 0.00536 -0.00936 0.01111 -0.04722 0.04713 47 2S -0.01788 0.02404 -0.01683 0.06329 -0.06254 48 2PX 0.04067 0.00452 -0.00474 0.04733 -0.08707 49 2PY -0.03116 0.05085 -0.04591 -0.00868 0.06330 50 2PZ -0.07998 -0.09107 -0.00247 0.04844 0.00689 51 3S 0.00900 0.04469 -0.11492 0.72945 -0.68418 52 3PX -0.02767 0.02291 -0.06206 0.13202 -0.18098 53 3PY -0.00230 0.02454 -0.10231 -0.12885 0.16068 54 3PZ -0.04461 -0.04310 0.02977 0.26714 0.03065 55 4XX 0.00416 0.00562 0.00631 0.00150 0.01201 56 4YY 0.00191 0.00657 0.00606 0.00334 -0.00037 57 4ZZ -0.00661 -0.01357 -0.01031 -0.01552 0.00045 58 4XY -0.00405 0.00216 -0.00054 0.00328 -0.01112 59 4XZ -0.00965 -0.01106 -0.01655 -0.00938 -0.00327 60 4YZ -0.00242 -0.00370 -0.00736 -0.01114 -0.00122 61 5 C 1S -0.00536 -0.00936 -0.01111 -0.04722 0.04713 62 2S 0.01788 0.02404 0.01683 0.06329 -0.06254 63 2PX -0.04067 0.00452 0.00474 0.04733 -0.08707 64 2PY -0.03116 -0.05085 -0.04591 0.00868 -0.06330 65 2PZ -0.07998 0.09107 -0.00247 -0.04844 -0.00689 66 3S -0.00900 0.04469 0.11492 0.72945 -0.68418 67 3PX 0.02767 0.02291 0.06206 0.13202 -0.18098 68 3PY -0.00230 -0.02454 -0.10231 0.12885 -0.16068 69 3PZ -0.04461 0.04310 0.02977 -0.26714 -0.03065 70 4XX -0.00416 0.00562 -0.00631 0.00150 0.01201 71 4YY -0.00191 0.00657 -0.00606 0.00334 -0.00037 72 4ZZ 0.00661 -0.01357 0.01031 -0.01552 0.00045 73 4XY -0.00405 -0.00216 -0.00054 -0.00328 0.01112 74 4XZ -0.00965 0.01106 -0.01655 0.00938 0.00327 75 4YZ 0.00242 -0.00370 0.00736 -0.01114 -0.00122 76 6 C 1S -0.00873 -0.00286 -0.00072 0.00889 0.03802 77 2S 0.01558 0.00778 -0.00235 0.00151 -0.08250 78 2PX 0.03541 -0.04200 0.05937 -0.01423 -0.00233 79 2PY -0.04077 0.03097 -0.03696 0.03891 -0.10818 80 2PZ 0.19716 -0.31464 0.33848 -0.18949 -0.08992 81 3S 0.07322 0.01637 0.01139 -0.14416 -0.42929 82 3PX 0.02619 -0.03077 0.10143 -0.09477 0.02229 83 3PY -0.04320 0.01675 -0.04433 0.02754 -0.30483 84 3PZ 0.12289 -0.24988 0.41253 -0.30199 -0.13431 85 4XX -0.00330 0.00284 0.00062 0.00101 -0.01255 86 4YY 0.00154 0.00005 -0.00078 0.00621 0.01551 87 4ZZ 0.00047 -0.00299 0.00009 -0.00044 0.00144 88 4XY -0.00079 -0.00212 -0.00258 0.00217 0.00055 89 4XZ -0.01262 0.01182 0.00914 -0.02065 -0.00175 90 4YZ -0.00612 0.00326 0.00829 -0.00859 -0.00058 91 7 H 1S -0.01238 -0.00694 0.01395 0.00963 0.06040 92 2S -0.01633 -0.00891 0.03536 0.03009 0.72503 93 8 H 1S 0.01238 -0.00694 -0.01395 0.00963 0.06040 94 2S 0.01633 -0.00891 -0.03536 0.03009 0.72503 95 9 H 1S 0.00290 0.00137 -0.00360 0.01597 0.04949 96 2S 0.00215 0.00390 -0.00422 0.05026 0.71620 97 10 H 1S -0.06484 -0.09123 -0.06805 -0.06431 -0.01497 98 2S -0.05214 -0.14998 -0.13977 -0.66819 0.22959 99 11 H 1S -0.06003 0.03411 -0.04610 0.00955 0.04810 100 2S -0.08742 0.02725 -0.13476 -0.31459 0.68187 101 12 H 1S -0.00291 0.00137 0.00360 0.01597 0.04949 102 2S -0.00215 0.00390 0.00422 0.05026 0.71620 103 13 H 1S 0.06003 0.03411 0.04610 0.00955 0.04810 104 2S 0.08742 0.02725 0.13476 -0.31459 0.68187 105 14 H 1S 0.06484 -0.09123 0.06805 -0.06431 -0.01497 106 2S 0.05214 -0.14998 0.13977 -0.66819 0.22959 26 27 28 29 30 V V V V V Eigenvalues -- 0.13980 0.14121 0.15344 0.16856 0.17389 1 1 C 1S 0.01171 0.03116 -0.00298 0.04191 -0.06285 2 2S -0.00977 -0.01594 0.01443 -0.06650 0.08828 3 2PX 0.07272 0.14521 0.05248 0.08174 -0.10819 4 2PY -0.07063 -0.05511 -0.05400 -0.08962 0.00141 5 2PZ -0.01759 -0.17649 0.01400 0.05231 0.00682 6 3S -0.23818 -0.75693 -0.18372 -0.77005 1.12648 7 3PX 0.28403 0.27691 0.07606 0.18747 -0.44255 8 3PY 0.00398 -0.23808 0.05585 -0.41403 -0.00217 9 3PZ -0.04351 -0.35547 0.03163 0.06366 -0.02321 10 4XX 0.00971 0.00694 0.00366 0.00404 0.00166 11 4YY -0.00861 0.00311 -0.00827 -0.00750 -0.00969 12 4ZZ 0.00180 -0.00067 0.00121 0.00474 -0.00164 13 4XY 0.00089 -0.00920 0.00037 0.00281 -0.00318 14 4XZ -0.00392 0.00595 0.00077 -0.00224 0.00160 15 4YZ 0.00303 -0.00410 -0.00409 -0.00031 0.00222 16 2 C 1S -0.01171 0.03116 0.00298 0.04191 0.06285 17 2S 0.00977 -0.01594 -0.01443 -0.06650 -0.08828 18 2PX -0.07272 0.14521 -0.05248 0.08174 0.10819 19 2PY -0.07063 0.05511 -0.05400 0.08962 0.00141 20 2PZ -0.01759 0.17649 0.01400 -0.05231 0.00682 21 3S 0.23817 -0.75694 0.18372 -0.77004 -1.12648 22 3PX -0.28403 0.27691 -0.07606 0.18747 0.44255 23 3PY 0.00398 0.23808 0.05585 0.41403 -0.00217 24 3PZ -0.04350 0.35547 0.03163 -0.06366 -0.02321 25 4XX -0.00971 0.00694 -0.00366 0.00404 -0.00166 26 4YY 0.00861 0.00311 0.00827 -0.00750 0.00969 27 4ZZ -0.00180 -0.00067 -0.00121 0.00474 0.00164 28 4XY 0.00089 0.00920 0.00037 -0.00281 -0.00318 29 4XZ -0.00392 -0.00595 0.00077 0.00224 0.00160 30 4YZ -0.00303 -0.00410 0.00409 -0.00031 -0.00222 31 3 C 1S -0.02905 0.01116 -0.02662 -0.08536 0.01653 32 2S 0.02046 0.01442 0.06132 0.11158 -0.00746 33 2PX -0.01037 0.01613 0.00263 0.08328 -0.06860 34 2PY -0.18650 0.07406 -0.12965 -0.08596 0.05689 35 2PZ 0.00529 -0.12141 -0.01350 0.06144 0.04731 36 3S 0.75052 -0.26047 0.35525 1.42902 -0.39194 37 3PX -0.07735 -0.23582 -0.07921 0.10876 -0.41751 38 3PY -0.38428 0.13480 -0.46983 -0.36561 0.10807 39 3PZ 0.08780 -0.24455 -0.19413 0.13010 0.10045 40 4XX 0.00851 0.00337 0.00294 -0.01269 0.00312 41 4YY -0.00771 0.00805 -0.00234 -0.00032 0.00431 42 4ZZ -0.00398 -0.00198 -0.00264 -0.00229 -0.00247 43 4XY 0.00110 -0.00697 0.00180 -0.00720 0.01309 44 4XZ -0.00154 -0.00589 0.00513 -0.00026 -0.00189 45 4YZ -0.01019 0.00561 0.00722 -0.00412 -0.00262 46 4 C 1S 0.00474 -0.05123 -0.07095 0.04592 -0.08962 47 2S -0.00737 0.03667 0.04445 -0.06472 0.08691 48 2PX 0.09571 0.13881 0.04549 0.12100 0.08669 49 2PY -0.13391 -0.08560 0.01400 0.04677 -0.00439 50 2PZ -0.14567 0.07114 0.20443 -0.05772 -0.10719 51 3S 0.01977 1.08624 1.45415 -0.67039 1.63173 52 3PX 0.40433 0.26525 -0.00222 0.31393 0.32337 53 3PY -0.30471 -0.34229 0.30422 0.27032 0.09302 54 3PZ -0.39559 0.14126 0.44975 -0.19350 -0.33556 55 4XX -0.00777 -0.00190 -0.00455 0.01093 0.00213 56 4YY 0.00337 -0.00763 0.00149 -0.00277 -0.01878 57 4ZZ 0.00574 -0.00415 -0.01460 -0.00097 -0.00110 58 4XY 0.00115 -0.00020 0.00030 0.02016 -0.00263 59 4XZ 0.00474 0.00666 -0.00171 -0.00263 0.00147 60 4YZ -0.01036 0.00062 0.01042 0.00171 -0.00213 61 5 C 1S -0.00474 -0.05123 0.07095 0.04592 0.08962 62 2S 0.00737 0.03667 -0.04445 -0.06472 -0.08691 63 2PX -0.09571 0.13881 -0.04549 0.12100 -0.08669 64 2PY -0.13391 0.08560 0.01400 -0.04677 -0.00439 65 2PZ -0.14567 -0.07114 0.20443 0.05772 -0.10719 66 3S -0.01976 1.08624 -1.45415 -0.67039 -1.63173 67 3PX -0.40433 0.26526 0.00222 0.31393 -0.32337 68 3PY -0.30470 0.34229 0.30422 -0.27032 0.09302 69 3PZ -0.39559 -0.14125 0.44975 0.19350 -0.33556 70 4XX 0.00777 -0.00190 0.00455 0.01093 -0.00213 71 4YY -0.00337 -0.00763 -0.00149 -0.00277 0.01878 72 4ZZ -0.00574 -0.00415 0.01460 -0.00097 0.00110 73 4XY 0.00115 0.00020 0.00030 -0.02016 -0.00263 74 4XZ 0.00474 -0.00666 -0.00171 0.00263 0.00147 75 4YZ 0.01036 0.00062 -0.01042 0.00171 0.00213 76 6 C 1S 0.02905 0.01116 0.02662 -0.08536 -0.01653 77 2S -0.02046 0.01442 -0.06132 0.11158 0.00747 78 2PX 0.01037 0.01613 -0.00263 0.08328 0.06860 79 2PY -0.18650 -0.07406 -0.12965 0.08596 0.05689 80 2PZ 0.00530 0.12141 -0.01350 -0.06144 0.04731 81 3S -0.75052 -0.26046 -0.35525 1.42902 0.39194 82 3PX 0.07735 -0.23582 0.07921 0.10876 0.41751 83 3PY -0.38428 -0.13479 -0.46983 0.36561 0.10807 84 3PZ 0.08781 0.24455 -0.19413 -0.13010 0.10045 85 4XX -0.00851 0.00337 -0.00294 -0.01269 -0.00312 86 4YY 0.00771 0.00805 0.00234 -0.00032 -0.00431 87 4ZZ 0.00398 -0.00198 0.00264 -0.00229 0.00247 88 4XY 0.00110 0.00697 0.00180 0.00720 0.01309 89 4XZ -0.00154 0.00589 0.00513 0.00026 -0.00189 90 4YZ 0.01019 0.00561 -0.00722 -0.00412 0.00262 91 7 H 1S 0.02251 0.02874 0.00460 0.02824 -0.01236 92 2S 0.45572 0.86244 0.18337 0.78311 -0.89129 93 8 H 1S -0.02251 0.02874 -0.00460 0.02824 0.01236 94 2S -0.45571 0.86245 -0.18337 0.78311 0.89129 95 9 H 1S -0.04364 0.02578 -0.00726 -0.02930 0.02753 96 2S -0.88413 0.28628 -0.73771 -1.00914 0.36600 97 10 H 1S 0.03868 0.01546 -0.06630 -0.00501 0.00487 98 2S 0.53908 -0.54938 -1.24003 0.41886 -0.17313 99 11 H 1S 0.05160 -0.02612 -0.02091 -0.03198 0.01935 100 2S 0.85117 -0.79450 0.08544 -0.09237 1.02039 101 12 H 1S 0.04364 0.02578 0.00726 -0.02930 -0.02753 102 2S 0.88413 0.28628 0.73771 -1.00914 -0.36600 103 13 H 1S -0.05160 -0.02612 0.02091 -0.03198 -0.01935 104 2S -0.85117 -0.79449 -0.08544 -0.09237 -1.02039 105 14 H 1S -0.03868 0.01547 0.06630 -0.00501 -0.00487 106 2S -0.53909 -0.54937 1.24003 0.41886 0.17313 31 32 33 34 35 V V V V V Eigenvalues -- 0.19452 0.21215 0.23454 0.25638 0.26988 1 1 C 1S 0.07848 -0.01668 -0.01584 0.03631 -0.00960 2 2S -0.16558 0.01673 0.01247 -0.04267 0.00389 3 2PX 0.09008 0.04973 0.13875 0.03853 -0.06921 4 2PY 0.01147 0.00228 -0.09081 0.21832 0.10717 5 2PZ 0.00664 0.06380 -0.07777 0.01183 0.01338 6 3S -0.63391 0.22161 0.37175 -0.81200 0.46579 7 3PX 0.85168 0.17057 0.61159 0.27417 -0.45277 8 3PY -0.34420 0.09548 -0.33661 0.97482 0.38225 9 3PZ -0.10470 0.16493 -0.12155 0.06719 0.10813 10 4XX -0.00012 -0.00980 0.00720 -0.01922 0.01945 11 4YY 0.01907 0.00161 -0.01299 0.02444 -0.01888 12 4ZZ -0.00281 0.00047 0.00013 -0.00061 -0.00121 13 4XY 0.00838 -0.00556 0.00451 0.00302 -0.00835 14 4XZ -0.00268 -0.00314 0.00670 0.00719 -0.00237 15 4YZ 0.00405 0.00085 -0.00064 0.00997 -0.00206 16 2 C 1S -0.07848 -0.01668 0.01583 -0.03631 -0.00960 17 2S 0.16558 0.01673 -0.01247 0.04267 0.00389 18 2PX -0.09008 0.04973 -0.13875 -0.03853 -0.06921 19 2PY 0.01147 -0.00228 -0.09081 0.21832 -0.10717 20 2PZ 0.00664 -0.06380 -0.07777 0.01183 -0.01338 21 3S 0.63391 0.22161 -0.37175 0.81200 0.46578 22 3PX -0.85168 0.17057 -0.61159 -0.27417 -0.45277 23 3PY -0.34420 -0.09548 -0.33661 0.97482 -0.38225 24 3PZ -0.10470 -0.16493 -0.12155 0.06719 -0.10813 25 4XX 0.00012 -0.00980 -0.00720 0.01922 0.01945 26 4YY -0.01907 0.00161 0.01299 -0.02444 -0.01888 27 4ZZ 0.00281 0.00047 -0.00013 0.00061 -0.00121 28 4XY 0.00838 0.00556 0.00451 0.00302 0.00835 29 4XZ -0.00268 0.00314 0.00670 0.00719 0.00237 30 4YZ -0.00405 0.00085 0.00064 -0.00997 -0.00206 31 3 C 1S 0.05461 0.04004 0.01797 -0.05593 -0.04081 32 2S -0.11192 -0.07511 -0.02334 0.07097 0.05401 33 2PX 0.01452 -0.00974 -0.06040 0.11643 0.20926 34 2PY 0.09408 0.02449 -0.05634 0.03523 0.23899 35 2PZ 0.02941 0.06388 -0.00832 0.07238 0.03541 36 3S -0.30971 -0.80646 -0.16188 1.37870 0.71798 37 3PX 0.13606 -0.12646 -0.58844 0.34610 0.95098 38 3PY 0.81212 0.07386 -0.18847 0.07919 1.12349 39 3PZ 0.10867 0.28904 -0.00051 0.22719 0.26714 40 4XX 0.01296 0.00516 0.00203 -0.02537 0.00078 41 4YY 0.00523 -0.00988 -0.00003 0.02551 -0.00518 42 4ZZ -0.00399 0.00047 0.00041 -0.00246 0.00091 43 4XY -0.00582 -0.00503 0.02242 -0.00703 -0.01104 44 4XZ 0.00038 -0.00406 -0.00129 -0.01337 0.00026 45 4YZ -0.00380 -0.01061 0.00953 -0.00111 -0.00122 46 4 C 1S -0.03959 -0.00835 -0.07146 -0.00016 0.04598 47 2S 0.09101 0.00509 0.06458 -0.00935 -0.03201 48 2PX 0.04468 0.08191 -0.15530 0.18240 0.16259 49 2PY -0.05689 -0.08394 0.19395 0.25721 0.03193 50 2PZ -0.00565 -0.28419 -0.14533 -0.06775 0.03230 51 3S 0.21996 0.15292 1.32555 0.17703 -1.07327 52 3PX 0.49744 0.09803 -0.83560 0.78814 1.00055 53 3PY -0.31032 -0.46296 0.99703 1.06796 0.38745 54 3PZ 0.10423 -1.15356 -0.55968 -0.24206 0.24997 55 4XX -0.00686 -0.00881 0.00224 0.01984 0.02050 56 4YY -0.00507 0.00935 -0.02290 -0.01338 -0.00702 57 4ZZ 0.00190 -0.00168 0.00949 -0.00454 -0.00584 58 4XY -0.00404 0.00087 0.00240 -0.00223 0.02544 59 4XZ 0.00176 -0.00676 -0.01517 0.00688 0.00571 60 4YZ -0.00081 0.00767 0.00709 0.01199 -0.00210 61 5 C 1S 0.03959 -0.00835 0.07146 0.00016 0.04598 62 2S -0.09101 0.00509 -0.06458 0.00935 -0.03201 63 2PX -0.04468 0.08191 0.15530 -0.18240 0.16259 64 2PY -0.05689 0.08394 0.19395 0.25721 -0.03193 65 2PZ -0.00565 0.28419 -0.14533 -0.06775 -0.03230 66 3S -0.21996 0.15292 -1.32555 -0.17703 -1.07327 67 3PX -0.49744 0.09802 0.83560 -0.78814 1.00055 68 3PY -0.31032 0.46296 0.99703 1.06796 -0.38745 69 3PZ 0.10423 1.15356 -0.55968 -0.24206 -0.24997 70 4XX 0.00686 -0.00881 -0.00224 -0.01984 0.02050 71 4YY 0.00507 0.00935 0.02290 0.01338 -0.00702 72 4ZZ -0.00190 -0.00168 -0.00949 0.00454 -0.00584 73 4XY -0.00404 -0.00087 0.00240 -0.00223 -0.02544 74 4XZ 0.00176 0.00676 -0.01517 0.00688 -0.00571 75 4YZ 0.00081 0.00767 -0.00709 -0.01199 -0.00210 76 6 C 1S -0.05461 0.04004 -0.01797 0.05593 -0.04081 77 2S 0.11192 -0.07511 0.02334 -0.07097 0.05401 78 2PX -0.01452 -0.00974 0.06040 -0.11643 0.20926 79 2PY 0.09408 -0.02449 -0.05634 0.03523 -0.23899 80 2PZ 0.02941 -0.06388 -0.00832 0.07238 -0.03541 81 3S 0.30971 -0.80646 0.16188 -1.37870 0.71798 82 3PX -0.13606 -0.12646 0.58844 -0.34610 0.95098 83 3PY 0.81212 -0.07386 -0.18847 0.07919 -1.12348 84 3PZ 0.10867 -0.28904 -0.00051 0.22719 -0.26714 85 4XX -0.01296 0.00516 -0.00203 0.02537 0.00078 86 4YY -0.00523 -0.00988 0.00003 -0.02551 -0.00518 87 4ZZ 0.00399 0.00047 -0.00041 0.00246 0.00091 88 4XY -0.00582 0.00503 0.02242 -0.00703 0.01104 89 4XZ 0.00038 0.00406 -0.00129 -0.01337 -0.00026 90 4YZ 0.00380 -0.01061 -0.00953 0.00111 -0.00122 91 7 H 1S 0.04156 0.00005 0.02204 -0.04770 0.05745 92 2S 1.25003 0.01475 0.73837 -0.05722 -0.65660 93 8 H 1S -0.04156 0.00005 -0.02204 0.04770 0.05745 94 2S -1.25003 0.01475 -0.73837 0.05722 -0.65660 95 9 H 1S 0.05150 -0.01567 0.02879 0.08735 -0.00169 96 2S 1.07383 0.43770 -0.07502 -0.19986 0.96445 97 10 H 1S -0.00845 0.02000 0.05339 -0.00887 -0.02479 98 2S -0.35130 1.17577 0.40636 0.14487 -0.07041 99 11 H 1S 0.04005 -0.01562 -0.04847 -0.04856 -0.08998 100 2S 0.66773 -1.01639 -0.47838 0.12333 -0.32042 101 12 H 1S -0.05150 -0.01567 -0.02879 -0.08735 -0.00169 102 2S -1.07383 0.43770 0.07502 0.19987 0.96445 103 13 H 1S -0.04005 -0.01562 0.04847 0.04856 -0.08998 104 2S -0.66773 -1.01639 0.47838 -0.12333 -0.32042 105 14 H 1S 0.00845 0.02000 -0.05339 0.00887 -0.02479 106 2S 0.35130 1.17577 -0.40635 -0.14487 -0.07041 36 37 38 39 40 V V V V V Eigenvalues -- 0.34213 0.40890 0.48237 0.48784 0.53098 1 1 C 1S -0.05775 -0.08868 -0.03997 -0.00239 0.00544 2 2S 0.04639 0.07349 0.01178 0.11793 0.01839 3 2PX 0.11837 0.10944 0.19811 0.23132 0.00649 4 2PY 0.02273 -0.21155 0.23365 0.25315 -0.11741 5 2PZ -0.04701 -0.00817 0.13439 0.04052 0.40910 6 3S 2.28764 2.90968 2.43424 0.07284 -0.35171 7 3PX 1.33353 1.26458 2.64032 -0.23427 -0.39936 8 3PY 0.90488 -2.25490 1.68327 -0.35324 -0.20307 9 3PZ -0.14833 -0.44391 -0.01566 -0.01969 -0.33833 10 4XX -0.01223 0.01335 -0.00173 0.03240 0.01280 11 4YY 0.01367 -0.00913 0.02363 -0.02349 -0.00961 12 4ZZ -0.00236 0.00036 -0.00767 0.00167 -0.00290 13 4XY -0.03756 0.01171 0.00674 0.03434 -0.00733 14 4XZ -0.00649 -0.00290 -0.00329 0.00238 0.01889 15 4YZ 0.00158 0.00226 0.00383 -0.00443 0.00570 16 2 C 1S -0.05775 0.08868 0.03997 -0.00239 -0.00544 17 2S 0.04639 -0.07349 -0.01178 0.11793 -0.01839 18 2PX 0.11837 -0.10944 -0.19811 0.23132 -0.00649 19 2PY -0.02273 -0.21155 0.23365 -0.25315 -0.11741 20 2PZ 0.04701 -0.00817 0.13439 -0.04053 0.40910 21 3S 2.28764 -2.90968 -2.43424 0.07284 0.35171 22 3PX 1.33353 -1.26458 -2.64032 -0.23426 0.39936 23 3PY -0.90488 -2.25490 1.68326 0.35323 -0.20307 24 3PZ 0.14833 -0.44391 -0.01566 0.01969 -0.33833 25 4XX -0.01223 -0.01335 0.00173 0.03240 -0.01280 26 4YY 0.01367 0.00913 -0.02363 -0.02349 0.00961 27 4ZZ -0.00236 -0.00036 0.00767 0.00167 0.00290 28 4XY 0.03756 0.01171 0.00674 -0.03434 -0.00733 29 4XZ 0.00649 -0.00290 -0.00329 -0.00238 0.01889 30 4YZ 0.00158 -0.00226 -0.00383 -0.00443 -0.00570 31 3 C 1S 0.05036 -0.06186 -0.05353 0.00623 0.00706 32 2S -0.04832 0.02098 -0.06254 0.09438 -0.09926 33 2PX 0.20373 0.18431 -0.11464 -0.32599 -0.11528 34 2PY -0.14059 0.11206 0.01802 0.05202 -0.10721 35 2PZ 0.00287 0.08922 -0.00143 -0.05688 0.40614 36 3S -1.76238 1.99044 3.06006 -0.09064 -0.19889 37 3PX 1.57694 0.62381 -2.59297 0.66291 0.56695 38 3PY -1.06197 1.82777 1.52661 -0.16033 -0.04565 39 3PZ -0.03733 0.32700 -0.23592 0.06201 -0.17211 40 4XX -0.00151 0.02103 -0.01960 0.01368 -0.00276 41 4YY 0.00154 -0.00542 0.01266 -0.00474 -0.01651 42 4ZZ 0.00284 -0.00508 0.00083 -0.00226 -0.00781 43 4XY -0.01830 0.02494 0.02112 -0.04893 0.00421 44 4XZ -0.00643 0.00127 0.00366 -0.00200 -0.03293 45 4YZ 0.00033 -0.00771 0.00127 -0.00878 -0.00328 46 4 C 1S 0.00681 0.05304 0.02413 -0.00139 -0.00962 47 2S -0.01037 0.05322 -0.00712 0.04077 0.05107 48 2PX 0.03620 -0.02845 -0.13174 0.07897 -0.05339 49 2PY 0.09850 0.09114 -0.12525 0.30447 0.20454 50 2PZ 0.05291 -0.01344 0.11789 -0.01877 0.10603 51 3S -0.36863 -1.90684 -0.52610 -0.15786 -0.23309 52 3PX -0.12180 1.72416 0.10526 -0.14001 0.17987 53 3PY 0.35063 -0.00110 -1.44135 -0.29911 0.04646 54 3PZ 0.27745 0.43548 0.21273 0.01180 -0.24972 55 4XX -0.01641 0.02285 0.00662 -0.05034 -0.02792 56 4YY 0.01463 -0.00032 -0.02150 0.05031 -0.03228 57 4ZZ 0.00191 -0.01475 0.01283 0.00625 0.04969 58 4XY 0.01614 0.00950 0.00030 -0.00888 0.01485 59 4XZ 0.00374 0.02517 0.00535 -0.00064 0.01588 60 4YZ -0.00219 0.00670 -0.03727 -0.02099 -0.01774 61 5 C 1S 0.00681 -0.05304 -0.02413 -0.00139 0.00962 62 2S -0.01037 -0.05322 0.00712 0.04077 -0.05107 63 2PX 0.03620 0.02845 0.13174 0.07897 0.05339 64 2PY -0.09850 0.09114 -0.12526 -0.30447 0.20454 65 2PZ -0.05291 -0.01344 0.11789 0.01877 0.10603 66 3S -0.36863 1.90684 0.52610 -0.15786 0.23309 67 3PX -0.12180 -1.72416 -0.10526 -0.14001 -0.17987 68 3PY -0.35063 -0.00110 -1.44135 0.29911 0.04646 69 3PZ -0.27745 0.43548 0.21273 -0.01180 -0.24972 70 4XX -0.01641 -0.02285 -0.00662 -0.05034 0.02792 71 4YY 0.01463 0.00032 0.02150 0.05031 0.03228 72 4ZZ 0.00191 0.01475 -0.01283 0.00625 -0.04969 73 4XY -0.01614 0.00950 0.00030 0.00888 0.01485 74 4XZ -0.00374 0.02517 0.00535 0.00064 0.01588 75 4YZ -0.00219 -0.00670 0.03727 -0.02099 0.01774 76 6 C 1S 0.05036 0.06186 0.05353 0.00623 -0.00706 77 2S -0.04832 -0.02098 0.06254 0.09438 0.09926 78 2PX 0.20373 -0.18431 0.11464 -0.32599 0.11528 79 2PY 0.14059 0.11206 0.01802 -0.05202 -0.10721 80 2PZ -0.00287 0.08922 -0.00143 0.05688 0.40614 81 3S -1.76238 -1.99044 -3.06006 -0.09064 0.19889 82 3PX 1.57694 -0.62381 2.59297 0.66290 -0.56695 83 3PY 1.06197 1.82777 1.52661 0.16033 -0.04565 84 3PZ 0.03733 0.32700 -0.23592 -0.06200 -0.17211 85 4XX -0.00151 -0.02103 0.01960 0.01368 0.00276 86 4YY 0.00154 0.00542 -0.01266 -0.00474 0.01651 87 4ZZ 0.00284 0.00508 -0.00083 -0.00226 0.00781 88 4XY 0.01830 0.02494 0.02112 0.04893 0.00421 89 4XZ 0.00643 0.00127 0.00366 0.00200 -0.03293 90 4YZ 0.00033 0.00771 -0.00127 -0.00878 0.00328 91 7 H 1S 0.10815 -0.02614 -0.03137 -0.02497 0.01762 92 2S 0.22631 0.95186 0.54060 0.04939 -0.10114 93 8 H 1S 0.10815 0.02614 0.03137 -0.02497 -0.01762 94 2S 0.22631 -0.95186 -0.54060 0.04940 0.10114 95 9 H 1S -0.02197 -0.10365 0.05070 -0.01923 -0.02889 96 2S -0.53548 0.79212 0.37601 -0.01639 -0.03226 97 10 H 1S 0.00044 -0.09946 0.05111 0.01342 0.24430 98 2S -0.18032 -0.09675 -0.13644 -0.00318 0.02237 99 11 H 1S -0.07699 0.02242 0.02327 -0.07447 0.16686 100 2S 0.30123 0.14701 0.10210 0.08451 -0.06074 101 12 H 1S -0.02197 0.10365 -0.05070 -0.01923 0.02889 102 2S -0.53548 -0.79212 -0.37601 -0.01638 0.03226 103 13 H 1S -0.07699 -0.02242 -0.02327 -0.07447 -0.16686 104 2S 0.30123 -0.14701 -0.10210 0.08451 0.06074 105 14 H 1S 0.00044 0.09946 -0.05111 0.01342 -0.24430 106 2S -0.18032 0.09675 0.13644 -0.00318 -0.02237 41 42 43 44 45 V V V V V Eigenvalues -- 0.55217 0.58234 0.58619 0.60159 0.60877 1 1 C 1S -0.00512 -0.00052 -0.05818 -0.05119 -0.00465 2 2S 0.27990 0.29907 -0.07177 0.16379 0.15557 3 2PX 0.16037 0.13421 -0.08392 0.08127 0.08590 4 2PY -0.18856 0.10678 -0.41779 -0.09066 0.04331 5 2PZ -0.00074 -0.03768 0.01523 -0.29008 0.30445 6 3S -0.24500 -0.02528 0.21858 0.48153 -0.24232 7 3PX -0.12057 0.03254 0.78490 0.60110 -0.04582 8 3PY 0.20029 -0.07696 0.87402 0.05485 -0.01996 9 3PZ 0.02579 0.02269 0.00450 0.17250 -0.35376 10 4XX -0.02996 0.04348 -0.04208 -0.02267 0.01844 11 4YY 0.06544 0.02517 -0.07644 -0.02364 0.00742 12 4ZZ 0.00681 -0.00993 0.04617 0.03154 -0.00727 13 4XY 0.04599 -0.01897 -0.00837 -0.00829 -0.03871 14 4XZ 0.00791 -0.02867 0.01023 -0.00465 0.03019 15 4YZ 0.01106 -0.00195 -0.02137 0.00947 0.01328 16 2 C 1S -0.00512 -0.00052 0.05818 0.05119 -0.00465 17 2S 0.27990 0.29907 0.07177 -0.16378 0.15557 18 2PX 0.16037 0.13421 0.08392 -0.08127 0.08590 19 2PY 0.18856 -0.10678 -0.41779 -0.09066 -0.04331 20 2PZ 0.00074 0.03768 0.01523 -0.29008 -0.30445 21 3S -0.24500 -0.02528 -0.21858 -0.48153 -0.24232 22 3PX -0.12057 0.03254 -0.78490 -0.60110 -0.04582 23 3PY -0.20029 0.07696 0.87402 0.05485 0.01996 24 3PZ -0.02579 -0.02269 0.00450 0.17250 0.35376 25 4XX -0.02996 0.04348 0.04208 0.02267 0.01844 26 4YY 0.06544 0.02517 0.07644 0.02364 0.00742 27 4ZZ 0.00681 -0.00993 -0.04617 -0.03154 -0.00727 28 4XY -0.04599 0.01897 -0.00837 -0.00829 0.03871 29 4XZ -0.00791 0.02867 0.01023 -0.00465 -0.03019 30 4YZ 0.01106 -0.00195 0.02137 -0.00947 0.01328 31 3 C 1S 0.00576 0.03803 0.01056 -0.04843 0.02195 32 2S 0.19223 0.13151 0.25512 -0.07448 0.06840 33 2PX 0.04022 -0.20514 -0.37672 -0.16537 0.03591 34 2PY 0.13646 -0.08788 0.04304 0.10067 -0.09179 35 2PZ 0.01345 0.31885 -0.11850 -0.12132 -0.54988 36 3S -0.07029 -0.18507 0.66836 0.59740 0.02328 37 3PX -0.05280 0.57111 0.24513 -0.10708 0.05425 38 3PY -0.04054 -0.06901 0.36179 0.32563 0.32767 39 3PZ 0.00284 -0.19126 0.14499 0.20683 0.61900 40 4XX 0.08638 0.05091 0.05687 -0.06719 0.03113 41 4YY -0.03641 0.04895 0.05142 -0.04576 0.05681 42 4ZZ -0.00344 -0.03537 -0.02924 0.03189 -0.03661 43 4XY 0.02033 0.00290 0.01471 -0.01338 0.00797 44 4XZ 0.02006 0.00191 0.00990 -0.01495 0.02159 45 4YZ -0.00099 0.02302 0.01028 -0.03377 -0.01920 46 4 C 1S -0.00763 -0.01439 -0.01241 0.00050 -0.00363 47 2S 0.16961 0.08446 0.14901 -0.04730 0.06754 48 2PX -0.39868 -0.16180 -0.20373 0.37521 -0.20384 49 2PY 0.00071 -0.38526 -0.00910 0.28979 -0.10708 50 2PZ -0.08080 0.10956 -0.12465 0.25643 -0.09007 51 3S -0.11646 -0.53624 -0.52189 -0.35643 -0.25358 52 3PX 0.44843 0.12770 0.46869 -0.40607 0.31257 53 3PY -0.01033 0.61721 -0.08049 -0.54838 0.15657 54 3PZ 0.02096 -0.29958 0.23924 -0.34563 0.00961 55 4XX -0.01098 -0.01352 -0.00335 -0.02191 0.00315 56 4YY 0.03055 -0.04413 -0.00647 -0.04378 -0.00935 57 4ZZ 0.00566 0.03531 0.00726 0.04760 0.00037 58 4XY 0.05805 -0.00835 -0.01924 -0.00169 -0.02786 59 4XZ 0.02759 -0.01305 -0.00188 0.00295 0.01228 60 4YZ -0.01220 0.03544 -0.00145 -0.01367 0.00201 61 5 C 1S -0.00763 -0.01439 0.01241 -0.00050 -0.00363 62 2S 0.16961 0.08446 -0.14901 0.04730 0.06753 63 2PX -0.39868 -0.16180 0.20373 -0.37521 -0.20384 64 2PY -0.00071 0.38526 -0.00910 0.28979 0.10708 65 2PZ 0.08080 -0.10956 -0.12465 0.25643 0.09007 66 3S -0.11646 -0.53625 0.52189 0.35643 -0.25358 67 3PX 0.44843 0.12770 -0.46869 0.40607 0.31257 68 3PY 0.01033 -0.61721 -0.08049 -0.54838 -0.15657 69 3PZ -0.02096 0.29958 0.23924 -0.34563 -0.00961 70 4XX -0.01098 -0.01352 0.00335 0.02191 0.00315 71 4YY 0.03055 -0.04413 0.00647 0.04378 -0.00935 72 4ZZ 0.00566 0.03531 -0.00725 -0.04760 0.00037 73 4XY -0.05805 0.00835 -0.01924 -0.00169 0.02786 74 4XZ -0.02759 0.01305 -0.00188 0.00295 -0.01228 75 4YZ -0.01220 0.03544 0.00145 0.01367 0.00201 76 6 C 1S 0.00576 0.03803 -0.01056 0.04843 0.02195 77 2S 0.19223 0.13151 -0.25512 0.07448 0.06840 78 2PX 0.04022 -0.20514 0.37672 0.16537 0.03591 79 2PY -0.13646 0.08788 0.04304 0.10067 0.09179 80 2PZ -0.01345 -0.31885 -0.11850 -0.12132 0.54988 81 3S -0.07029 -0.18506 -0.66836 -0.59740 0.02329 82 3PX -0.05281 0.57111 -0.24513 0.10708 0.05425 83 3PY 0.04053 0.06901 0.36179 0.32562 -0.32767 84 3PZ -0.00284 0.19126 0.14499 0.20683 -0.61900 85 4XX 0.08638 0.05091 -0.05687 0.06719 0.03113 86 4YY -0.03641 0.04895 -0.05142 0.04576 0.05681 87 4ZZ -0.00344 -0.03537 0.02924 -0.03189 -0.03661 88 4XY -0.02033 -0.00290 0.01471 -0.01338 -0.00797 89 4XZ -0.02006 -0.00191 0.00990 -0.01495 -0.02159 90 4YZ -0.00099 0.02302 -0.01028 0.03377 -0.01920 91 7 H 1S -0.19807 0.16026 -0.25096 -0.13037 0.13595 92 2S 0.19408 0.01117 0.15483 0.30549 -0.01709 93 8 H 1S -0.19807 0.16026 0.25096 0.13037 0.13595 94 2S 0.19408 0.01117 -0.15483 -0.30549 -0.01709 95 9 H 1S -0.17870 0.25458 0.17772 -0.14981 0.22148 96 2S 0.20098 -0.09466 0.14841 0.20275 0.09738 97 10 H 1S 0.01211 0.14630 -0.03582 0.18151 0.02156 98 2S 0.01471 0.10458 -0.11484 -0.01274 -0.02215 99 11 H 1S -0.26438 0.01796 0.01153 0.12070 0.05752 100 2S 0.09022 -0.00771 0.06643 0.04102 -0.06666 101 12 H 1S -0.17870 0.25458 -0.17772 0.14981 0.22148 102 2S 0.20098 -0.09466 -0.14841 -0.20275 0.09738 103 13 H 1S -0.26438 0.01796 -0.01153 -0.12070 0.05752 104 2S 0.09022 -0.00771 -0.06643 -0.04102 -0.06666 105 14 H 1S 0.01211 0.14630 0.03582 -0.18151 0.02156 106 2S 0.01471 0.10458 0.11484 0.01274 -0.02215 46 47 48 49 50 V V V V V Eigenvalues -- 0.63739 0.64308 0.64833 0.66196 0.72455 1 1 C 1S -0.05302 0.03320 -0.00286 0.00568 -0.01200 2 2S -0.43983 -0.02300 -0.10662 0.03425 0.15299 3 2PX 0.23039 -0.04160 0.07266 0.11023 0.22266 4 2PY 0.36752 0.17242 -0.08151 -0.04963 0.07966 5 2PZ -0.00857 -0.19081 0.43908 0.49166 -0.00442 6 3S 0.77425 0.13764 0.55394 -0.17047 -0.62924 7 3PX -0.20510 -0.08240 0.04150 -0.35803 -0.30701 8 3PY -0.21005 -0.18997 0.18249 0.03536 0.68026 9 3PZ 0.02498 0.19379 -0.60634 -0.63356 0.27830 10 4XX -0.12210 0.03494 -0.00111 0.00242 -0.02287 11 4YY -0.09547 0.00853 -0.01173 0.01145 0.00112 12 4ZZ 0.05674 -0.01505 0.00344 -0.01081 0.01124 13 4XY -0.01862 -0.00833 0.02245 -0.00419 -0.02671 14 4XZ 0.01523 -0.03846 0.01446 0.00141 0.02001 15 4YZ -0.02529 0.02378 -0.00479 -0.03483 -0.01662 16 2 C 1S -0.05302 -0.03320 -0.00286 -0.00568 0.01200 17 2S -0.43983 0.02299 -0.10662 -0.03425 -0.15299 18 2PX 0.23039 0.04160 0.07266 -0.11023 -0.22266 19 2PY -0.36752 0.17241 0.08151 -0.04963 0.07966 20 2PZ 0.00857 -0.19081 -0.43908 0.49166 -0.00442 21 3S 0.77425 -0.13764 0.55394 0.17047 0.62924 22 3PX -0.20510 0.08240 0.04150 0.35803 0.30701 23 3PY 0.21005 -0.18997 -0.18249 0.03536 0.68026 24 3PZ -0.02498 0.19379 0.60635 -0.63356 0.27830 25 4XX -0.12210 -0.03494 -0.00111 -0.00242 0.02287 26 4YY -0.09547 -0.00853 -0.01173 -0.01145 -0.00112 27 4ZZ 0.05674 0.01505 0.00344 0.01081 -0.01124 28 4XY 0.01862 -0.00833 -0.02245 -0.00419 -0.02671 29 4XZ -0.01523 -0.03846 -0.01446 0.00141 0.02001 30 4YZ -0.02529 -0.02378 -0.00479 0.03483 0.01662 31 3 C 1S 0.04223 0.02092 -0.00729 -0.00702 -0.02024 32 2S -0.35330 -0.23917 -0.05056 -0.04330 -0.03429 33 2PX 0.16186 -0.07925 0.02092 0.07542 -0.26651 34 2PY -0.20544 -0.21092 0.18052 0.06290 0.07449 35 2PZ 0.01521 -0.12676 0.01730 -0.50420 0.28883 36 3S 0.43378 0.66003 -0.30514 -0.30381 -0.36627 37 3PX 0.19283 0.20914 0.11544 -0.11829 -0.29754 38 3PY 0.08959 0.57130 -0.75243 -0.24459 -0.52013 39 3PZ -0.01807 0.21584 0.05531 0.71960 -0.87965 40 4XX 0.05392 0.00565 -0.01786 -0.01876 -0.05260 41 4YY -0.01918 0.02735 -0.04207 -0.01345 -0.04266 42 4ZZ -0.02734 -0.03047 0.02074 0.00908 0.04516 43 4XY -0.02289 0.04342 -0.00903 0.00108 0.01770 44 4XZ 0.01003 0.00806 -0.00480 -0.02012 0.01082 45 4YZ 0.00506 -0.02714 -0.03139 -0.00599 0.03439 46 4 C 1S -0.00925 -0.03215 -0.00435 -0.01172 -0.02634 47 2S 0.06733 0.34624 -0.03345 0.07773 0.10861 48 2PX -0.15695 -0.42832 0.20850 0.10806 0.19241 49 2PY -0.17627 0.45962 -0.11593 0.23975 0.24567 50 2PZ -0.03530 -0.09269 0.42529 -0.02073 -0.36307 51 3S -0.25288 -1.25899 -0.21974 -0.17252 -0.18279 52 3PX 0.33983 1.32055 -0.51970 -0.27734 -1.00744 53 3PY 0.29059 -1.17335 0.29343 -0.41024 -0.95725 54 3PZ 0.22676 0.36746 -1.00284 -0.01349 0.89443 55 4XX -0.00313 0.00842 -0.02241 0.01518 0.03974 56 4YY 0.00800 -0.05186 -0.03999 -0.00854 -0.00836 57 4ZZ -0.00066 0.03593 0.04793 -0.00611 -0.04704 58 4XY -0.00458 -0.00479 0.04244 -0.01059 -0.02158 59 4XZ -0.00269 0.02227 -0.01227 -0.00647 -0.04499 60 4YZ 0.00472 0.00600 0.03996 0.02676 0.04416 61 5 C 1S -0.00925 0.03215 -0.00435 0.01172 0.02634 62 2S 0.06733 -0.34624 -0.03345 -0.07773 -0.10861 63 2PX -0.15695 0.42831 0.20850 -0.10806 -0.19241 64 2PY 0.17627 0.45962 0.11593 0.23975 0.24567 65 2PZ 0.03530 -0.09269 -0.42529 -0.02073 -0.36307 66 3S -0.25288 1.25899 -0.21974 0.17252 0.18279 67 3PX 0.33983 -1.32055 -0.51971 0.27734 1.00744 68 3PY -0.29059 -1.17335 -0.29344 -0.41024 -0.95725 69 3PZ -0.22676 0.36746 1.00284 -0.01349 0.89443 70 4XX -0.00313 -0.00842 -0.02241 -0.01518 -0.03974 71 4YY 0.00800 0.05186 -0.03999 0.00854 0.00836 72 4ZZ -0.00066 -0.03593 0.04793 0.00611 0.04704 73 4XY 0.00458 -0.00479 -0.04244 -0.01059 -0.02158 74 4XZ 0.00269 0.02227 0.01227 -0.00647 -0.04499 75 4YZ 0.00472 -0.00600 0.03996 -0.02676 -0.04416 76 6 C 1S 0.04223 -0.02092 -0.00729 0.00702 0.02024 77 2S -0.35330 0.23917 -0.05056 0.04330 0.03429 78 2PX 0.16186 0.07925 0.02092 -0.07542 0.26651 79 2PY 0.20544 -0.21092 -0.18052 0.06290 0.07449 80 2PZ -0.01521 -0.12676 -0.01730 -0.50420 0.28883 81 3S 0.43378 -0.66003 -0.30515 0.30381 0.36627 82 3PX 0.19283 -0.20914 0.11544 0.11829 0.29754 83 3PY -0.08959 0.57130 0.75243 -0.24459 -0.52013 84 3PZ 0.01807 0.21584 -0.05531 0.71960 -0.87965 85 4XX 0.05392 -0.00565 -0.01786 0.01876 0.05260 86 4YY -0.01918 -0.02735 -0.04207 0.01345 0.04266 87 4ZZ -0.02734 0.03047 0.02074 -0.00908 -0.04516 88 4XY 0.02289 0.04342 0.00903 0.00108 0.01770 89 4XZ -0.01003 0.00806 0.00480 -0.02012 0.01082 90 4YZ 0.00506 0.02714 -0.03139 0.00599 -0.03439 91 7 H 1S -0.34950 0.13026 -0.15097 0.04573 -0.01519 92 2S -0.05141 -0.21825 -0.00033 -0.08394 -0.20787 93 8 H 1S -0.34950 -0.13026 -0.15097 -0.04573 0.01519 94 2S -0.05141 0.21825 -0.00032 0.08394 0.20787 95 9 H 1S 0.02264 0.01117 -0.16228 -0.07689 -0.17664 96 2S -0.01976 0.04779 -0.26039 -0.04425 -0.22463 97 10 H 1S -0.07556 -0.05739 0.14315 -0.11148 -0.29932 98 2S -0.09768 -0.29152 0.32091 0.00966 -0.14099 99 11 H 1S -0.07733 0.17067 -0.00805 -0.06528 -0.12000 100 2S -0.00826 0.44376 0.16088 0.06161 -0.07368 101 12 H 1S 0.02264 -0.01117 -0.16228 0.07689 0.17664 102 2S -0.01976 -0.04779 -0.26039 0.04425 0.22463 103 13 H 1S -0.07733 -0.17067 -0.00805 0.06528 0.12000 104 2S -0.00826 -0.44376 0.16087 -0.06161 0.07368 105 14 H 1S -0.07556 0.05739 0.14315 0.11148 0.29932 106 2S -0.09768 0.29152 0.32091 -0.00966 0.14099 51 52 53 54 55 V V V V V Eigenvalues -- 0.73461 0.76570 0.83398 0.85022 0.85167 1 1 C 1S 0.00203 0.02377 -0.02193 -0.00876 -0.00217 2 2S -0.00699 -0.17876 -0.11633 0.04552 -0.13804 3 2PX -0.00029 -0.17650 -0.47358 -0.02888 -0.11524 4 2PY 0.03941 -0.18922 0.20766 0.28339 0.01225 5 2PZ -0.52685 0.04446 0.07297 0.06399 0.01512 6 3S 0.38395 0.58622 1.95666 0.47089 0.88091 7 3PX 0.11705 0.16190 2.05054 0.69737 0.65996 8 3PY -0.06650 0.49409 -1.22605 -1.29496 -0.03099 9 3PZ 1.26918 -0.08897 -0.28863 -0.32966 -0.09085 10 4XX 0.00294 0.00999 -0.02185 0.01213 0.03384 11 4YY 0.00175 0.02437 0.04553 0.02127 -0.03298 12 4ZZ 0.00022 -0.02389 0.00077 -0.00686 -0.00165 13 4XY 0.02596 0.04238 0.04920 -0.04946 0.03218 14 4XZ 0.00057 0.00944 0.01985 0.01824 -0.00258 15 4YZ 0.00466 0.00275 -0.02524 0.01799 -0.00367 16 2 C 1S 0.00203 0.02377 0.02193 0.00876 -0.00217 17 2S -0.00699 -0.17875 0.11633 -0.04552 -0.13804 18 2PX -0.00028 -0.17650 0.47357 0.02888 -0.11524 19 2PY -0.03941 0.18922 0.20766 0.28339 -0.01225 20 2PZ 0.52685 -0.04446 0.07297 0.06399 -0.01512 21 3S 0.38394 0.58622 -1.95666 -0.47090 0.88091 22 3PX 0.11705 0.16190 -2.05054 -0.69737 0.65996 23 3PY 0.06650 -0.49409 -1.22605 -1.29496 0.03099 24 3PZ -1.26918 0.08897 -0.28863 -0.32966 0.09085 25 4XX 0.00294 0.00999 0.02185 -0.01213 0.03384 26 4YY 0.00175 0.02437 -0.04553 -0.02127 -0.03298 27 4ZZ 0.00022 -0.02389 -0.00077 0.00686 -0.00165 28 4XY -0.02596 -0.04238 0.04920 -0.04946 -0.03218 29 4XZ -0.00057 -0.00944 0.01985 0.01824 0.00258 30 4YZ 0.00466 0.00275 0.02524 -0.01799 -0.00367 31 3 C 1S 0.00279 -0.02422 0.01327 -0.03679 0.01781 32 2S -0.01926 -0.43832 0.23219 0.01110 -0.16918 33 2PX -0.02481 -0.54663 0.22216 -0.34406 -0.08393 34 2PY 0.16497 -0.17517 -0.12295 -0.32057 0.45081 35 2PZ -0.39780 -0.10256 0.03266 -0.17363 -0.01472 36 3S -0.07417 1.04650 0.13325 0.86670 -0.13410 37 3PX 0.19888 1.38525 -0.95334 1.40536 0.46855 38 3PY -0.60324 0.49820 1.15012 1.12612 -1.68976 39 3PZ 1.04613 0.18297 -0.24026 0.49762 -0.20962 40 4XX 0.00099 -0.04258 0.00331 0.04995 -0.03523 41 4YY -0.01740 -0.07227 0.10123 -0.09914 0.02087 42 4ZZ 0.00118 0.01883 -0.03113 0.03251 -0.02187 43 4XY 0.00020 0.04930 -0.06581 0.01575 0.02718 44 4XZ -0.01517 0.01166 -0.00171 -0.02859 -0.02355 45 4YZ -0.00258 -0.00924 0.01325 -0.01189 -0.01241 46 4 C 1S -0.00700 -0.02799 0.00116 -0.01159 -0.00840 47 2S 0.03113 0.00335 0.02928 0.08066 0.00345 48 2PX 0.03220 -0.10766 0.25810 0.02275 0.24088 49 2PY -0.13505 -0.24991 0.20273 -0.34108 -0.25958 50 2PZ 0.30554 -0.00099 -0.35171 -0.25812 -0.51061 51 3S -0.48320 -0.79068 -0.63875 -0.62222 0.04181 52 3PX -0.18756 0.80097 -0.73675 0.72582 -0.77829 53 3PY 0.36725 0.51071 -1.31571 1.46872 0.79269 54 3PZ -0.96014 0.41408 0.84085 0.36689 1.27052 55 4XX -0.01508 -0.03724 0.00000 -0.08743 -0.02805 56 4YY -0.03053 0.00132 -0.04799 0.01906 -0.03199 57 4ZZ 0.03119 -0.00836 0.04012 0.05450 0.05318 58 4XY 0.02070 -0.04594 0.01783 0.01744 0.04568 59 4XZ -0.01282 -0.02111 0.02265 0.02649 0.03426 60 4YZ 0.02554 -0.01801 -0.02587 -0.01021 0.00175 61 5 C 1S -0.00700 -0.02799 -0.00116 0.01159 -0.00840 62 2S 0.03113 0.00335 -0.02928 -0.08066 0.00345 63 2PX 0.03220 -0.10766 -0.25810 -0.02275 0.24088 64 2PY 0.13505 0.24991 0.20273 -0.34108 0.25958 65 2PZ -0.30554 0.00099 -0.35171 -0.25812 0.51061 66 3S -0.48320 -0.79068 0.63875 0.62222 0.04181 67 3PX -0.18756 0.80097 0.73675 -0.72582 -0.77829 68 3PY -0.36725 -0.51070 -1.31571 1.46872 -0.79269 69 3PZ 0.96013 -0.41408 0.84085 0.36689 -1.27052 70 4XX -0.01508 -0.03724 0.00000 0.08743 -0.02805 71 4YY -0.03053 0.00132 0.04799 -0.01906 -0.03199 72 4ZZ 0.03119 -0.00836 -0.04012 -0.05450 0.05318 73 4XY -0.02070 0.04594 0.01783 0.01744 -0.04568 74 4XZ 0.01282 0.02111 0.02265 0.02649 -0.03426 75 4YZ 0.02554 -0.01801 0.02587 0.01021 0.00175 76 6 C 1S 0.00279 -0.02422 -0.01327 0.03679 0.01781 77 2S -0.01926 -0.43832 -0.23219 -0.01110 -0.16918 78 2PX -0.02481 -0.54664 -0.22216 0.34406 -0.08393 79 2PY -0.16497 0.17517 -0.12295 -0.32057 -0.45081 80 2PZ 0.39780 0.10256 0.03266 -0.17363 0.01472 81 3S -0.07417 1.04650 -0.13325 -0.86670 -0.13410 82 3PX 0.19887 1.38525 0.95334 -1.40536 0.46855 83 3PY 0.60324 -0.49819 1.15012 1.12612 1.68976 84 3PZ -1.04613 -0.18297 -0.24026 0.49762 0.20962 85 4XX 0.00099 -0.04258 -0.00331 -0.04995 -0.03523 86 4YY -0.01740 -0.07227 -0.10123 0.09914 0.02087 87 4ZZ 0.00118 0.01883 0.03113 -0.03251 -0.02187 88 4XY -0.00020 -0.04930 -0.06581 0.01575 -0.02718 89 4XZ 0.01517 -0.01166 -0.00171 -0.02859 0.02355 90 4YZ -0.00258 -0.00924 -0.01325 0.01189 -0.01241 91 7 H 1S -0.05228 0.07140 -0.27883 0.02868 -0.06384 92 2S -0.01300 -0.03157 1.38514 0.54637 0.27111 93 8 H 1S -0.05228 0.07140 0.27883 -0.02868 -0.06384 94 2S -0.01300 -0.03158 -1.38514 -0.54637 0.27111 95 9 H 1S -0.03466 -0.23587 0.16990 -0.43566 0.21789 96 2S -0.23056 0.24526 0.36848 0.93892 -1.22651 97 10 H 1S 0.04096 -0.26593 0.19014 0.14290 0.28532 98 2S 0.39269 -0.17505 -0.60932 -0.47331 -0.93746 99 11 H 1S 0.04116 -0.21491 0.16733 0.25466 -0.28583 100 2S 0.05136 -0.17615 -0.43696 -0.61663 1.16624 101 12 H 1S -0.03466 -0.23587 -0.16990 0.43566 0.21789 102 2S -0.23056 0.24526 -0.36848 -0.93891 -1.22652 103 13 H 1S 0.04116 -0.21491 -0.16733 -0.25465 -0.28583 104 2S 0.05136 -0.17615 0.43696 0.61663 1.16624 105 14 H 1S 0.04096 -0.26593 -0.19014 -0.14290 0.28532 106 2S 0.39269 -0.17505 0.60932 0.47331 -0.93746 56 57 58 59 60 V V V V V Eigenvalues -- 0.86527 0.87668 0.90948 0.91247 0.94335 1 1 C 1S 0.02529 -0.02269 0.00860 0.00685 -0.00414 2 2S -0.28103 0.36396 -0.06180 -0.03489 -0.50563 3 2PX 0.36864 -0.48573 -0.27321 0.15836 0.24012 4 2PY -0.38130 0.25946 -0.11156 -0.02991 -0.20443 5 2PZ -0.11943 0.10779 0.01193 -0.00255 -0.01940 6 3S 0.11200 -0.52450 0.73213 -0.50762 1.30770 7 3PX -1.11969 1.37167 1.38574 -0.37299 -0.23936 8 3PY 1.86140 -0.56668 0.51846 -0.31542 0.40240 9 3PZ 0.38886 -0.35622 0.01553 -0.07781 0.00550 10 4XX 0.04507 -0.00478 0.05892 0.02912 0.01302 11 4YY -0.05430 0.01385 -0.01273 -0.02348 -0.06439 12 4ZZ -0.03737 0.04177 -0.01818 -0.02435 -0.02298 13 4XY -0.01509 0.09684 0.00720 -0.06368 -0.02789 14 4XZ -0.00531 0.02075 -0.01866 -0.00678 -0.01354 15 4YZ -0.01261 -0.00447 -0.01015 0.00889 -0.00283 16 2 C 1S -0.02529 -0.02269 -0.00860 0.00685 -0.00414 17 2S 0.28103 0.36396 0.06180 -0.03489 -0.50563 18 2PX -0.36864 -0.48573 0.27321 0.15836 0.24012 19 2PY -0.38130 -0.25946 -0.11156 0.02991 0.20443 20 2PZ -0.11943 -0.10779 0.01193 0.00255 0.01940 21 3S -0.11200 -0.52450 -0.73213 -0.50762 1.30770 22 3PX 1.11969 1.37167 -1.38575 -0.37299 -0.23936 23 3PY 1.86140 0.56669 0.51846 0.31542 -0.40241 24 3PZ 0.38885 0.35622 0.01553 0.07781 -0.00550 25 4XX -0.04507 -0.00478 -0.05892 0.02912 0.01302 26 4YY 0.05430 0.01385 0.01273 -0.02348 -0.06439 27 4ZZ 0.03737 0.04177 0.01818 -0.02435 -0.02298 28 4XY -0.01509 -0.09684 0.00720 0.06368 0.02789 29 4XZ -0.00531 -0.02075 -0.01866 0.00678 0.01354 30 4YZ 0.01261 -0.00447 0.01015 0.00889 -0.00283 31 3 C 1S -0.00452 0.01856 0.00219 0.01515 -0.00641 32 2S 0.39665 -0.09409 0.26696 -0.14987 -0.41761 33 2PX 0.27575 -0.02815 0.11953 0.09999 -0.09775 34 2PY -0.18234 0.31249 -0.56609 0.19462 0.37102 35 2PZ 0.00841 0.04895 0.04571 0.03162 0.06570 36 3S -1.18335 -0.26509 0.02841 0.56250 0.80714 37 3PX -1.23664 0.14731 -0.83395 -0.83174 0.41319 38 3PY 0.17411 -1.17766 1.61684 -0.33324 -0.58030 39 3PZ -0.26868 -0.21501 -0.08718 -0.20368 -0.09233 40 4XX 0.06535 -0.03271 0.06804 -0.00449 -0.08915 41 4YY -0.03182 0.01597 -0.04117 0.02178 0.03052 42 4ZZ 0.01970 -0.01330 0.03983 -0.02684 -0.01673 43 4XY -0.00155 0.02580 -0.05158 -0.01200 0.00537 44 4XZ 0.00540 0.02780 0.03177 0.04358 0.00122 45 4YZ -0.00952 0.02635 0.00726 0.03338 0.02199 46 4 C 1S 0.01147 -0.00117 -0.01121 -0.02298 -0.00160 47 2S -0.04461 -0.08231 0.26776 0.59988 -0.32457 48 2PX 0.17041 -0.16190 0.07081 0.20217 -0.38706 49 2PY 0.06188 0.07182 0.10378 -0.07208 0.18491 50 2PZ -0.27203 0.17345 0.34057 0.21676 0.06747 51 3S 0.31066 0.44620 -0.89031 -0.68401 0.68289 52 3PX -0.65738 0.18220 -0.34226 -0.54520 0.63752 53 3PY -0.89372 -0.11758 -0.59864 -0.09869 -0.18727 54 3PZ 0.51327 -0.21859 -0.43868 -0.34067 -0.10173 55 4XX 0.00940 0.07080 0.02676 0.04645 0.00391 56 4YY -0.04107 -0.01147 0.04391 0.10077 -0.04448 57 4ZZ 0.03913 -0.06304 -0.05412 -0.06193 -0.02048 58 4XY 0.03813 -0.03794 0.01145 0.06196 -0.05697 59 4XZ 0.03782 -0.01842 -0.06338 -0.00437 -0.01956 60 4YZ -0.03420 -0.01315 0.03714 -0.06055 0.00111 61 5 C 1S -0.01147 -0.00117 0.01121 -0.02298 -0.00160 62 2S 0.04461 -0.08231 -0.26776 0.59988 -0.32457 63 2PX -0.17041 -0.16190 -0.07081 0.20217 -0.38706 64 2PY 0.06188 -0.07182 0.10378 0.07208 -0.18492 65 2PZ -0.27203 -0.17345 0.34057 -0.21676 -0.06747 66 3S -0.31066 0.44620 0.89031 -0.68401 0.68289 67 3PX 0.65738 0.18220 0.34226 -0.54520 0.63752 68 3PY -0.89372 0.11757 -0.59864 0.09869 0.18727 69 3PZ 0.51327 0.21859 -0.43868 0.34067 0.10173 70 4XX -0.00940 0.07080 -0.02676 0.04645 0.00391 71 4YY 0.04107 -0.01147 -0.04391 0.10077 -0.04448 72 4ZZ -0.03913 -0.06304 0.05412 -0.06193 -0.02048 73 4XY 0.03813 0.03794 0.01145 -0.06196 0.05697 74 4XZ 0.03782 0.01842 -0.06338 0.00437 0.01956 75 4YZ 0.03420 -0.01315 -0.03714 -0.06055 0.00111 76 6 C 1S 0.00452 0.01856 -0.00219 0.01515 -0.00641 77 2S -0.39665 -0.09409 -0.26696 -0.14987 -0.41761 78 2PX -0.27575 -0.02815 -0.11953 0.09999 -0.09775 79 2PY -0.18234 -0.31249 -0.56609 -0.19462 -0.37102 80 2PZ 0.00841 -0.04895 0.04571 -0.03162 -0.06570 81 3S 1.18335 -0.26509 -0.02841 0.56250 0.80714 82 3PX 1.23664 0.14731 0.83394 -0.83174 0.41319 83 3PY 0.17411 1.17766 1.61685 0.33324 0.58030 84 3PZ -0.26868 0.21501 -0.08718 0.20368 0.09233 85 4XX -0.06535 -0.03271 -0.06804 -0.00450 -0.08915 86 4YY 0.03182 0.01597 0.04117 0.02178 0.03052 87 4ZZ -0.01970 -0.01330 -0.03983 -0.02684 -0.01673 88 4XY -0.00155 -0.02580 -0.05158 0.01200 -0.00537 89 4XZ 0.00540 -0.02780 0.03177 -0.04358 -0.00122 90 4YZ 0.00952 0.02635 -0.00726 0.03338 0.02199 91 7 H 1S 0.30618 -0.35661 -0.03068 0.24496 0.23695 92 2S -1.44873 1.44557 0.40150 -0.34313 -0.75159 93 8 H 1S -0.30618 -0.35661 0.03068 0.24496 0.23695 94 2S 1.44873 1.44557 -0.40150 -0.34313 -0.75159 95 9 H 1S -0.06163 0.23594 -0.26419 0.24143 0.25283 96 2S 0.51902 -0.87787 1.32537 -0.53287 -0.84372 97 10 H 1S 0.22607 -0.26078 -0.35602 -0.53253 0.03556 98 2S -0.53773 0.32982 0.89903 0.89522 -0.13323 99 11 H 1S 0.16177 0.14973 -0.17224 -0.30411 0.29216 100 2S -0.34469 -0.52587 0.16493 0.60975 -0.90552 101 12 H 1S 0.06163 0.23594 0.26419 0.24143 0.25283 102 2S -0.51901 -0.87787 -1.32537 -0.53287 -0.84372 103 13 H 1S -0.16177 0.14973 0.17224 -0.30411 0.29216 104 2S 0.34469 -0.52587 -0.16493 0.60975 -0.90552 105 14 H 1S -0.22607 -0.26078 0.35602 -0.53253 0.03556 106 2S 0.53773 0.32982 -0.89903 0.89522 -0.13323 61 62 63 64 65 V V V V V Eigenvalues -- 0.95276 0.96498 1.06332 1.06650 1.08637 1 1 C 1S 0.01102 0.02341 -0.00558 -0.02539 0.00240 2 2S 0.24301 0.61885 -0.30873 -0.81525 -0.21316 3 2PX -0.14838 -0.33028 -0.24297 -0.12847 -0.26433 4 2PY -0.21761 -0.37379 0.04938 -0.22643 0.13654 5 2PZ -0.00661 -0.02927 0.00923 0.00629 0.01650 6 3S -0.70586 -1.85125 -0.05589 3.74139 -1.20868 7 3PX 1.15808 1.78968 1.76883 0.87732 0.29118 8 3PY 1.78974 2.66543 1.81175 1.52502 -0.89221 9 3PZ 0.16536 0.27030 0.20759 0.00857 0.09117 10 4XX 0.06774 0.12343 -0.03654 -0.05662 0.02591 11 4YY -0.00765 -0.00812 -0.03844 -0.07366 -0.05782 12 4ZZ -0.00980 -0.01770 0.04987 0.01532 0.01149 13 4XY 0.00870 0.01136 -0.03019 0.12848 -0.04921 14 4XZ -0.00501 -0.01148 -0.00743 0.00939 -0.04042 15 4YZ 0.00887 -0.00791 0.09655 -0.02273 -0.03464 16 2 C 1S -0.01102 -0.02341 0.00558 -0.02539 0.00240 17 2S -0.24301 -0.61885 0.30872 -0.81525 -0.21316 18 2PX 0.14838 0.33028 0.24297 -0.12847 -0.26433 19 2PY -0.21761 -0.37379 0.04938 0.22643 -0.13654 20 2PZ -0.00661 -0.02927 0.00923 -0.00629 -0.01650 21 3S 0.70586 1.85125 0.05591 3.74139 -1.20868 22 3PX -1.15808 -1.78968 -1.76882 0.87733 0.29118 23 3PY 1.78974 2.66543 1.81174 -1.52502 0.89222 24 3PZ 0.16536 0.27030 0.20759 -0.00857 -0.09117 25 4XX -0.06774 -0.12343 0.03654 -0.05662 0.02591 26 4YY 0.00765 0.00812 0.03844 -0.07366 -0.05782 27 4ZZ 0.00980 0.01770 -0.04987 0.01532 0.01149 28 4XY 0.00870 0.01136 -0.03019 -0.12848 0.04921 29 4XZ -0.00501 -0.01148 -0.00743 -0.00939 0.04042 30 4YZ -0.00887 0.00791 -0.09655 -0.02273 -0.03464 31 3 C 1S 0.00435 -0.01602 0.00701 0.02441 0.00416 32 2S -0.44538 -0.63271 0.42426 0.91657 0.08925 33 2PX 0.11929 0.15621 0.11368 -0.24283 0.02356 34 2PY 0.17933 -0.06052 0.39875 -0.01697 -0.06618 35 2PZ 0.03246 -0.00729 0.05380 -0.01063 0.00978 36 3S 2.14109 2.56791 0.70252 -3.46215 -0.55762 37 3PX -0.91959 -1.14744 -1.68895 1.97993 -1.73476 38 3PY -0.28111 0.18521 -1.57250 0.04299 0.26175 39 3PZ -0.16522 -0.19813 -0.39433 0.18429 0.17005 40 4XX 0.03264 -0.01178 0.13788 -0.00256 0.00213 41 4YY -0.03400 -0.10236 -0.03943 0.10497 0.07131 42 4ZZ -0.03369 0.02460 -0.04814 0.01187 -0.04451 43 4XY 0.00332 -0.04441 -0.01987 0.06097 0.04111 44 4XZ 0.00222 -0.00882 -0.04453 0.00299 -0.10537 45 4YZ 0.00016 -0.00954 -0.02368 0.03456 -0.05535 46 4 C 1S -0.02267 0.00964 -0.00739 0.01582 -0.03168 47 2S 0.66950 -0.38963 -0.14832 0.37855 -0.38963 48 2PX 0.25853 -0.13765 -0.12164 0.02727 -0.15736 49 2PY -0.18461 0.02938 0.17040 0.00530 0.16898 50 2PZ 0.02502 -0.22136 0.03983 0.04012 0.23348 51 3S -1.35476 0.99490 1.73629 -1.15973 2.02137 52 3PX -0.34497 0.16728 -0.44148 0.04365 0.26129 53 3PY 0.16289 -0.09887 -0.34031 0.23670 -1.45981 54 3PZ -0.00143 0.43553 -0.37336 -0.09596 -1.57030 55 4XX 0.03567 -0.04619 -0.00834 0.07181 -0.07357 56 4YY 0.03037 -0.02584 0.06130 0.02185 -0.01060 57 4ZZ 0.00115 0.02552 -0.04291 -0.02181 0.02882 58 4XY 0.04169 -0.01343 0.04312 -0.01745 0.00816 59 4XZ 0.06441 -0.04173 0.04858 0.02057 0.16798 60 4YZ -0.02663 0.00605 0.09738 -0.00838 -0.01014 61 5 C 1S 0.02267 -0.00964 0.00739 0.01582 -0.03168 62 2S -0.66950 0.38963 0.14832 0.37855 -0.38963 63 2PX -0.25853 0.13765 0.12164 0.02727 -0.15736 64 2PY -0.18461 0.02938 0.17040 -0.00530 -0.16898 65 2PZ 0.02502 -0.22136 0.03983 -0.04012 -0.23348 66 3S 1.35476 -0.99490 -1.73629 -1.15972 2.02137 67 3PX 0.34497 -0.16728 0.44148 0.04365 0.26129 68 3PY 0.16289 -0.09887 -0.34032 -0.23669 1.45981 69 3PZ -0.00143 0.43553 -0.37336 0.09596 1.57030 70 4XX -0.03567 0.04619 0.00834 0.07181 -0.07357 71 4YY -0.03037 0.02584 -0.06130 0.02185 -0.01060 72 4ZZ -0.00115 -0.02552 0.04291 -0.02181 0.02882 73 4XY 0.04169 -0.01343 0.04312 0.01745 -0.00816 74 4XZ 0.06441 -0.04173 0.04858 -0.02057 -0.16798 75 4YZ 0.02663 -0.00605 -0.09738 -0.00838 -0.01014 76 6 C 1S -0.00435 0.01602 -0.00701 0.02441 0.00416 77 2S 0.44538 0.63271 -0.42425 0.91657 0.08924 78 2PX -0.11929 -0.15621 -0.11368 -0.24282 0.02356 79 2PY 0.17933 -0.06052 0.39875 0.01697 0.06618 80 2PZ 0.03246 -0.00729 0.05380 0.01063 -0.00978 81 3S -2.14109 -2.56791 -0.70253 -3.46214 -0.55762 82 3PX 0.91960 1.14744 1.68897 1.97992 -1.73476 83 3PY -0.28111 0.18521 -1.57250 -0.04298 -0.26175 84 3PZ -0.16522 -0.19813 -0.39433 -0.18429 -0.17005 85 4XX -0.03264 0.01178 -0.13788 -0.00256 0.00213 86 4YY 0.03400 0.10236 0.03943 0.10497 0.07131 87 4ZZ 0.03369 -0.02460 0.04814 0.01187 -0.04451 88 4XY 0.00332 -0.04441 -0.01987 -0.06097 -0.04111 89 4XZ 0.00222 -0.00882 -0.04453 -0.00299 0.10537 90 4YZ -0.00016 0.00954 0.02368 0.03456 -0.05535 91 7 H 1S 0.10500 0.06841 0.16851 -0.20698 0.15662 92 2S 0.10950 0.41714 0.28336 -0.27664 0.34004 93 8 H 1S -0.10500 -0.06841 -0.16851 -0.20698 0.15662 94 2S -0.10950 -0.41714 -0.28336 -0.27663 0.34003 95 9 H 1S 0.10626 -0.12851 -0.42889 0.24073 0.11387 96 2S -0.57747 -0.07806 -0.61746 0.46110 0.13051 97 10 H 1S -0.30753 0.22000 0.03405 -0.01641 0.16625 98 2S 0.53603 -0.71612 0.08222 0.36656 0.20427 99 11 H 1S 0.53889 -0.24939 0.02102 0.03202 -0.54612 100 2S -1.01041 0.32295 0.26519 0.11544 -0.66174 101 12 H 1S -0.10626 0.12851 0.42889 0.24073 0.11387 102 2S 0.57747 0.07806 0.61746 0.46110 0.13051 103 13 H 1S -0.53889 0.24939 -0.02102 0.03202 -0.54612 104 2S 1.01041 -0.32295 -0.26519 0.11544 -0.66174 105 14 H 1S 0.30753 -0.22000 -0.03405 -0.01641 0.16625 106 2S -0.53603 0.71612 -0.08222 0.36656 0.20427 66 67 68 69 70 V V V V V Eigenvalues -- 1.16667 1.25076 1.34536 1.38595 1.41098 1 1 C 1S 0.03221 0.00207 -0.02449 0.00753 -0.01660 2 2S 0.98776 0.22768 -0.42990 0.36547 -0.32788 3 2PX 0.01531 0.23524 -0.07348 0.07637 -0.13677 4 2PY 0.07184 -0.20149 -0.02608 -0.20056 0.02775 5 2PZ 0.01347 -0.05519 -0.03039 -0.02815 0.01096 6 3S -3.54243 0.18165 3.13137 -0.74310 1.64499 7 3PX 0.23616 -1.03809 2.07235 -1.14359 2.12578 8 3PY -0.85841 0.89413 -1.19128 0.79875 -0.73383 9 3PZ -0.08271 0.23601 -0.28666 0.37970 -0.28919 10 4XX 0.07895 0.00592 0.05040 -0.07980 -0.00234 11 4YY 0.01764 0.09789 -0.05118 0.07392 0.07673 12 4ZZ 0.01198 -0.08952 -0.00903 0.03914 -0.07339 13 4XY -0.06703 0.01683 -0.03151 0.00163 -0.06993 14 4XZ -0.05985 0.04591 0.26949 -0.01618 0.00870 15 4YZ 0.06563 0.03276 0.20202 -0.03109 -0.33541 16 2 C 1S -0.03221 0.00207 0.02449 0.00753 0.01660 17 2S -0.98776 0.22768 0.42990 0.36547 0.32788 18 2PX -0.01531 0.23524 0.07348 0.07637 0.13677 19 2PY 0.07184 0.20149 -0.02608 0.20056 0.02775 20 2PZ 0.01347 0.05519 -0.03039 0.02815 0.01096 21 3S 3.54243 0.18165 -3.13137 -0.74311 -1.64499 22 3PX -0.23616 -1.03809 -2.07235 -1.14359 -2.12578 23 3PY -0.85841 -0.89413 -1.19128 -0.79875 -0.73383 24 3PZ -0.08271 -0.23601 -0.28666 -0.37970 -0.28919 25 4XX -0.07895 0.00592 -0.05040 -0.07980 0.00234 26 4YY -0.01764 0.09789 0.05118 0.07392 -0.07673 27 4ZZ -0.01198 -0.08952 0.00903 0.03914 0.07339 28 4XY -0.06703 -0.01683 -0.03151 -0.00163 -0.06993 29 4XZ -0.05985 -0.04591 0.26949 0.01618 0.00870 30 4YZ -0.06563 0.03276 -0.20202 -0.03109 0.33541 31 3 C 1S 0.02045 0.01951 -0.00404 -0.04329 -0.00392 32 2S 0.76788 0.08031 -0.25502 -0.69165 -0.00812 33 2PX -0.17261 0.03124 -0.11845 -0.00423 -0.14995 34 2PY 0.07885 -0.10193 -0.11689 -0.10802 0.09621 35 2PZ -0.00184 -0.00611 -0.07938 0.02149 0.00656 36 3S -2.49629 -0.79123 1.55059 2.95576 1.50580 37 3PX 1.28563 -0.23523 -0.30039 0.92288 0.07046 38 3PY 0.11625 0.93166 1.63395 2.11155 0.44582 39 3PZ 0.11619 0.05606 0.01705 0.49626 0.15492 40 4XX 0.01194 -0.02060 0.00983 -0.04953 -0.03226 41 4YY 0.09129 0.11030 0.00223 0.01543 -0.01613 42 4ZZ -0.01364 -0.08824 -0.02670 -0.00424 0.04077 43 4XY 0.05774 -0.03340 -0.04884 0.01508 -0.08163 44 4XZ -0.00322 0.01870 -0.20918 -0.18407 0.24319 45 4YZ -0.00535 -0.06239 0.21652 -0.12840 0.09351 46 4 C 1S 0.02792 -0.05818 -0.04807 0.04978 -0.04703 47 2S 0.18381 -1.06435 -0.65586 0.81049 -0.57663 48 2PX 0.08149 0.23697 0.10349 0.07411 0.00648 49 2PY 0.01546 -0.04653 0.05739 0.13313 0.05575 50 2PZ 0.03811 0.03385 0.03112 0.04506 0.05324 51 3S -1.06325 2.05072 1.26883 -2.94210 1.82271 52 3PX -0.24417 -0.33346 0.11723 1.02565 0.48319 53 3PY -0.20845 -0.37935 -0.02402 0.23225 0.81580 54 3PZ 0.00906 0.20592 0.13430 -0.10957 -0.30542 55 4XX 0.04701 -0.04098 -0.05361 0.02314 0.03636 56 4YY 0.00304 -0.07947 -0.01817 0.03181 -0.11432 57 4ZZ -0.00061 -0.04471 -0.03481 0.04289 -0.00045 58 4XY -0.01887 -0.01872 -0.03984 -0.26826 0.05156 59 4XZ 0.00869 0.02005 0.01425 0.22080 -0.12210 60 4YZ 0.01828 0.00772 0.01369 -0.04561 -0.21558 61 5 C 1S -0.02792 -0.05818 0.04807 0.04978 0.04703 62 2S -0.18381 -1.06435 0.65586 0.81049 0.57663 63 2PX -0.08149 0.23697 -0.10349 0.07411 -0.00648 64 2PY 0.01546 0.04653 0.05739 -0.13313 0.05575 65 2PZ 0.03811 -0.03385 0.03112 -0.04506 0.05324 66 3S 1.06325 2.05072 -1.26883 -2.94210 -1.82270 67 3PX 0.24417 -0.33346 -0.11723 1.02565 -0.48319 68 3PY -0.20845 0.37935 -0.02402 -0.23225 0.81580 69 3PZ 0.00906 -0.20592 0.13430 0.10957 -0.30542 70 4XX -0.04701 -0.04098 0.05361 0.02314 -0.03636 71 4YY -0.00304 -0.07947 0.01817 0.03181 0.11432 72 4ZZ 0.00061 -0.04471 0.03481 0.04289 0.00045 73 4XY -0.01887 0.01872 -0.03984 0.26826 0.05156 74 4XZ 0.00869 -0.02005 0.01425 -0.22080 -0.12210 75 4YZ -0.01828 0.00772 -0.01369 -0.04561 0.21558 76 6 C 1S -0.02045 0.01951 0.00404 -0.04329 0.00392 77 2S -0.76788 0.08031 0.25502 -0.69165 0.00812 78 2PX 0.17261 0.03124 0.11845 -0.00423 0.14995 79 2PY 0.07885 0.10193 -0.11689 0.10802 0.09621 80 2PZ -0.00184 0.00611 -0.07938 -0.02149 0.00656 81 3S 2.49629 -0.79123 -1.55059 2.95575 -1.50580 82 3PX -1.28562 -0.23523 0.30039 0.92288 -0.07047 83 3PY 0.11625 -0.93166 1.63396 -2.11155 0.44582 84 3PZ 0.11619 -0.05606 0.01705 -0.49626 0.15492 85 4XX -0.01194 -0.02060 -0.00983 -0.04953 0.03226 86 4YY -0.09129 0.11030 -0.00223 0.01543 0.01613 87 4ZZ 0.01364 -0.08824 0.02670 -0.00424 -0.04077 88 4XY 0.05774 0.03340 -0.04884 -0.01508 -0.08163 89 4XZ -0.00322 -0.01870 -0.20918 0.18407 0.24319 90 4YZ 0.00535 -0.06239 -0.21652 -0.12840 -0.09351 91 7 H 1S 0.48425 -0.30183 0.31997 -0.24014 0.38143 92 2S 0.67080 -0.66273 0.55799 -0.41108 0.68516 93 8 H 1S -0.48425 -0.30183 -0.31997 -0.24014 -0.38143 94 2S -0.67080 -0.66273 -0.55798 -0.41108 -0.68516 95 9 H 1S 0.26141 0.33732 0.23555 0.24397 0.00707 96 2S 0.34168 0.34401 0.44068 0.49043 0.00032 97 10 H 1S 0.08789 -0.29661 -0.24037 0.16442 -0.15550 98 2S 0.17151 -0.41476 -0.24224 0.29596 -0.09219 99 11 H 1S -0.10304 -0.22372 0.11280 0.04071 0.16594 100 2S -0.06777 -0.19062 0.23891 0.06394 0.27453 101 12 H 1S -0.26141 0.33733 -0.23555 0.24397 -0.00707 102 2S -0.34168 0.34401 -0.44068 0.49043 -0.00032 103 13 H 1S 0.10304 -0.22372 -0.11280 0.04071 -0.16594 104 2S 0.06777 -0.19062 -0.23891 0.06394 -0.27453 105 14 H 1S -0.08789 -0.29661 0.24037 0.16442 0.15550 106 2S -0.17151 -0.41476 0.24224 0.29596 0.09219 71 72 73 74 75 V V V V V Eigenvalues -- 1.50858 1.51744 1.57898 1.59850 1.70370 1 1 C 1S -0.03245 0.00038 0.01321 -0.03128 0.03642 2 2S -0.61020 0.04583 0.22994 -0.44573 0.72751 3 2PX -0.08660 0.08294 -0.07163 -0.03684 0.14243 4 2PY -0.01287 0.00510 -0.17113 -0.01018 -0.03394 5 2PZ 0.11268 0.11505 -0.01058 0.01690 0.05257 6 3S 3.51098 0.06959 -1.21918 3.63898 -4.44877 7 3PX 1.94756 -0.04034 -1.02550 2.50215 -2.95141 8 3PY -1.52058 -0.05125 0.51992 -0.86409 1.82389 9 3PZ -0.34088 -0.01622 0.23221 -0.34389 0.36235 10 4XX -0.04993 -0.10267 -0.01929 -0.02579 -0.03684 11 4YY -0.09614 0.04827 -0.01179 0.04723 -0.01126 12 4ZZ 0.14498 0.03604 0.08998 0.00255 0.00921 13 4XY 0.05800 0.04984 -0.04549 0.00212 0.05771 14 4XZ -0.33768 -0.38808 -0.04913 -0.14747 -0.19445 15 4YZ 0.35044 -0.02121 0.02749 -0.16766 0.12914 16 2 C 1S 0.03245 0.00038 0.01321 0.03128 -0.03642 17 2S 0.61020 0.04583 0.22994 0.44573 -0.72751 18 2PX 0.08660 0.08294 -0.07163 0.03684 -0.14243 19 2PY -0.01287 -0.00510 0.17113 -0.01018 -0.03394 20 2PZ 0.11268 -0.11505 0.01058 0.01690 0.05257 21 3S -3.51098 0.06959 -1.21920 -3.63898 4.44877 22 3PX -1.94756 -0.04034 -1.02551 -2.50214 2.95140 23 3PY -1.52058 0.05125 -0.51992 -0.86409 1.82389 24 3PZ -0.34088 0.01622 -0.23221 -0.34389 0.36235 25 4XX 0.04993 -0.10267 -0.01929 0.02579 0.03684 26 4YY 0.09614 0.04827 -0.01179 -0.04723 0.01126 27 4ZZ -0.14498 0.03604 0.08998 -0.00255 -0.00921 28 4XY 0.05800 -0.04984 0.04549 0.00212 0.05771 29 4XZ -0.33768 0.38808 0.04913 -0.14747 -0.19445 30 4YZ -0.35044 -0.02121 0.02749 0.16766 -0.12914 31 3 C 1S -0.01980 0.00623 -0.01678 -0.01442 0.03968 32 2S -0.35886 0.07121 -0.42488 -0.36070 0.48919 33 2PX -0.08211 0.02023 -0.07119 -0.15738 0.04425 34 2PY -0.03104 0.03812 -0.20546 -0.12311 -0.05226 35 2PZ 0.00238 -0.11247 -0.05626 0.06514 -0.00909 36 3S 2.55899 -0.27712 1.52515 2.29541 -4.52462 37 3PX 0.38495 -0.08334 -0.17336 -0.69047 -0.70994 38 3PY 1.45832 -0.32892 2.45984 1.96149 -2.12353 39 3PZ 0.09022 -0.05160 0.43098 0.07710 -0.17711 40 4XX -0.06221 0.07556 -0.10563 0.04452 0.00213 41 4YY 0.03731 -0.05751 -0.07419 0.05163 -0.05170 42 4ZZ 0.02565 -0.01569 0.20052 -0.09778 0.03639 43 4XY -0.05215 0.01434 -0.06209 -0.01298 -0.02141 44 4XZ 0.10915 -0.25972 0.04875 -0.04182 0.07288 45 4YZ -0.09489 0.36641 0.19068 -0.32482 0.05490 46 4 C 1S 0.01442 -0.01731 0.01849 -0.02564 -0.12507 47 2S 0.10246 -0.22418 0.24149 -0.45165 -1.40119 48 2PX 0.11183 0.07174 -0.04091 0.15151 -0.07457 49 2PY -0.03562 -0.02076 0.19672 0.01931 0.04182 50 2PZ -0.06536 -0.03404 0.05401 -0.01887 -0.00639 51 3S -1.46286 0.60392 -0.96275 0.38811 6.69756 52 3PX 0.33355 -0.24613 0.81666 -0.11225 -0.62547 53 3PY 0.23955 0.06261 -0.72109 -0.13893 0.84357 54 3PZ 0.45863 0.35125 -0.81470 0.17774 -0.88628 55 4XX 0.03870 0.06896 -0.14003 -0.19141 -0.03519 56 4YY -0.09634 -0.06495 -0.00671 0.18412 0.08764 57 4ZZ 0.06081 -0.01430 0.17848 -0.03123 -0.09465 58 4XY -0.00621 -0.05827 0.25629 -0.00607 0.07065 59 4XZ -0.14111 0.02730 -0.30022 0.14915 -0.11095 60 4YZ -0.17026 0.08556 -0.07256 0.31676 0.08185 61 5 C 1S -0.01442 -0.01731 0.01849 0.02564 0.12507 62 2S -0.10246 -0.22418 0.24149 0.45165 1.40119 63 2PX -0.11183 0.07174 -0.04091 -0.15151 0.07457 64 2PY -0.03562 0.02076 -0.19672 0.01931 0.04182 65 2PZ -0.06536 0.03404 -0.05402 -0.01887 -0.00639 66 3S 1.46286 0.60392 -0.96275 -0.38810 -6.69756 67 3PX -0.33355 -0.24613 0.81666 0.11225 0.62547 68 3PY 0.23954 -0.06261 0.72109 -0.13893 0.84357 69 3PZ 0.45862 -0.35125 0.81470 0.17773 -0.88628 70 4XX -0.03870 0.06896 -0.14003 0.19141 0.03519 71 4YY 0.09634 -0.06495 -0.00671 -0.18412 -0.08764 72 4ZZ -0.06081 -0.01430 0.17848 0.03123 0.09465 73 4XY -0.00621 0.05827 -0.25629 -0.00607 0.07065 74 4XZ -0.14112 -0.02730 0.30022 0.14915 -0.11095 75 4YZ 0.17026 0.08556 -0.07256 -0.31676 -0.08185 76 6 C 1S 0.01980 0.00623 -0.01678 0.01442 -0.03968 77 2S 0.35886 0.07121 -0.42488 0.36070 -0.48919 78 2PX 0.08211 0.02023 -0.07118 0.15738 -0.04425 79 2PY -0.03104 -0.03812 0.20546 -0.12311 -0.05226 80 2PZ 0.00238 0.11247 0.05626 0.06514 -0.00909 81 3S -2.55899 -0.27711 1.52514 -2.29541 4.52463 82 3PX -0.38495 -0.08334 -0.17336 0.69046 0.70994 83 3PY 1.45832 0.32891 -2.45983 1.96150 -2.12353 84 3PZ 0.09022 0.05160 -0.43098 0.07710 -0.17711 85 4XX 0.06221 0.07556 -0.10563 -0.04452 -0.00213 86 4YY -0.03731 -0.05751 -0.07419 -0.05163 0.05170 87 4ZZ -0.02565 -0.01569 0.20052 0.09778 -0.03639 88 4XY -0.05215 -0.01434 0.06209 -0.01298 -0.02141 89 4XZ 0.10915 0.25972 -0.04875 -0.04182 0.07288 90 4YZ 0.09489 0.36641 0.19068 0.32482 -0.05490 91 7 H 1S 0.22708 0.02107 -0.22439 0.27416 -0.34001 92 2S 0.53476 -0.05186 -0.27167 0.63736 -0.84906 93 8 H 1S -0.22708 0.02107 -0.22439 -0.27416 0.34001 94 2S -0.53476 -0.05186 -0.27167 -0.63735 0.84906 95 9 H 1S 0.07317 -0.04800 0.41621 0.25069 -0.01206 96 2S 0.26249 -0.11210 0.87895 0.54261 -0.27920 97 10 H 1S -0.00747 -0.15722 0.23985 -0.09899 -0.32181 98 2S -0.16409 -0.17507 0.25033 -0.19262 -0.20602 99 11 H 1S -0.09079 -0.04205 -0.12900 0.04022 0.58333 100 2S -0.25013 0.07432 -0.36669 -0.04186 0.53180 101 12 H 1S -0.07317 -0.04800 0.41621 -0.25069 0.01206 102 2S -0.26249 -0.11210 0.87894 -0.54261 0.27921 103 13 H 1S 0.09079 -0.04205 -0.12900 -0.04022 -0.58333 104 2S 0.25014 0.07432 -0.36668 0.04186 -0.53180 105 14 H 1S 0.00747 -0.15722 0.23985 0.09899 0.32181 106 2S 0.16409 -0.17507 0.25033 0.19262 0.20602 76 77 78 79 80 V V V V V Eigenvalues -- 1.72759 1.85289 1.86100 1.90209 1.93357 1 1 C 1S 0.00388 0.01495 0.02203 0.01172 -0.00582 2 2S -0.15083 -0.02182 0.16916 0.33531 0.16847 3 2PX 0.05291 0.02962 -0.10096 0.19345 0.07651 4 2PY 0.15612 -0.04083 -0.10315 0.01172 -0.19334 5 2PZ 0.00053 0.02147 0.01036 -0.04142 -0.04719 6 3S 0.03760 -0.34405 -2.38825 -0.41959 -0.45241 7 3PX -0.19050 0.09546 -0.91464 0.13595 -0.03211 8 3PY -0.11128 -0.12890 1.16681 -0.29101 0.13911 9 3PZ 0.05167 -0.10193 0.21191 -0.07569 0.03984 10 4XX -0.16952 -0.22548 -0.04242 -0.14823 -0.22874 11 4YY 0.31893 0.06053 -0.05781 -0.20281 0.19429 12 4ZZ -0.16039 0.17247 0.02056 0.44598 0.04151 13 4XY -0.11308 0.21138 0.08921 0.05774 0.09494 14 4XZ 0.04556 0.06605 -0.02657 0.11489 0.06878 15 4YZ 0.05922 -0.15213 -0.04488 -0.01467 -0.03008 16 2 C 1S 0.00388 0.01495 -0.02203 0.01172 0.00582 17 2S -0.15083 -0.02182 -0.16916 0.33531 -0.16847 18 2PX 0.05291 0.02962 0.10096 0.19345 -0.07651 19 2PY -0.15612 0.04083 -0.10315 -0.01172 -0.19334 20 2PZ -0.00053 -0.02147 0.01036 0.04142 -0.04719 21 3S 0.03760 -0.34405 2.38825 -0.41959 0.45241 22 3PX -0.19049 0.09546 0.91464 0.13595 0.03211 23 3PY 0.11129 0.12890 1.16681 0.29101 0.13911 24 3PZ -0.05167 0.10193 0.21191 0.07569 0.03984 25 4XX -0.16952 -0.22548 0.04242 -0.14823 0.22874 26 4YY 0.31893 0.06053 0.05781 -0.20281 -0.19429 27 4ZZ -0.16039 0.17247 -0.02056 0.44598 -0.04151 28 4XY 0.11308 -0.21138 0.08921 -0.05774 0.09494 29 4XZ -0.04556 -0.06605 -0.02657 -0.11489 0.06878 30 4YZ 0.05922 -0.15213 0.04488 -0.01467 0.03008 31 3 C 1S -0.00272 0.01425 0.01573 0.02762 0.00177 32 2S -0.28217 0.01456 0.04587 0.24807 0.31039 33 2PX -0.17400 0.01557 -0.03469 -0.00104 0.13023 34 2PY -0.02878 0.05923 -0.12438 0.01180 0.03143 35 2PZ -0.00237 0.02305 0.02261 0.00998 0.03574 36 3S 0.68362 -0.16765 -1.61099 -0.90614 -0.48928 37 3PX 0.41504 -0.17250 -0.08017 -0.49713 -0.31786 38 3PY 0.37973 0.22962 -1.53379 -0.63709 -0.52097 39 3PZ 0.11421 -0.23673 -0.28806 -0.13180 -0.12212 40 4XX 0.13974 0.22902 -0.08510 -0.21002 -0.29278 41 4YY 0.00482 -0.29107 0.34312 0.01689 0.26232 42 4ZZ -0.13066 0.07888 -0.24586 0.25336 0.05272 43 4XY 0.31459 0.04172 0.23085 0.09712 -0.29191 44 4XZ 0.06403 -0.21691 -0.10312 0.07580 -0.17903 45 4YZ 0.00634 -0.27110 -0.09998 0.01025 -0.11751 46 4 C 1S 0.01667 -0.00145 -0.03391 -0.04077 -0.03494 47 2S 0.19951 -0.09418 -0.61435 -0.15653 0.14493 48 2PX 0.11348 0.00184 0.06559 0.04712 -0.20491 49 2PY 0.25833 0.05083 -0.05431 0.04640 -0.08993 50 2PZ 0.01607 -0.02263 0.03691 -0.04608 -0.02289 51 3S -0.68253 0.34348 2.67398 1.13207 0.78102 52 3PX 0.18792 -0.13004 -1.01725 -0.44169 0.15532 53 3PY -0.22407 -0.00774 0.64796 -0.31605 0.18613 54 3PZ -0.20937 0.75587 -0.19833 -0.10370 -0.09290 55 4XX 0.27832 -0.20054 0.29463 0.24768 -0.17755 56 4YY -0.26222 0.07860 -0.16813 -0.40138 0.03022 57 4ZZ -0.02927 0.14355 -0.09877 0.16580 0.14001 58 4XY 0.17632 0.20935 -0.18620 -0.12408 -0.25211 59 4XZ 0.01368 -0.02554 0.28103 0.00345 -0.17231 60 4YZ 0.02382 0.21623 -0.22380 0.06036 -0.03201 61 5 C 1S 0.01667 -0.00145 0.03391 -0.04077 0.03494 62 2S 0.19951 -0.09418 0.61434 -0.15653 -0.14493 63 2PX 0.11348 0.00184 -0.06559 0.04712 0.20491 64 2PY -0.25833 -0.05083 -0.05431 -0.04640 -0.08993 65 2PZ -0.01607 0.02263 0.03691 0.04608 -0.02289 66 3S -0.68253 0.34349 -2.67398 1.13207 -0.78102 67 3PX 0.18792 -0.13004 1.01725 -0.44169 -0.15532 68 3PY 0.22407 0.00774 0.64797 0.31605 0.18613 69 3PZ 0.20937 -0.75587 -0.19833 0.10370 -0.09290 70 4XX 0.27832 -0.20054 -0.29463 0.24768 0.17755 71 4YY -0.26222 0.07859 0.16813 -0.40138 -0.03022 72 4ZZ -0.02927 0.14355 0.09877 0.16580 -0.14001 73 4XY -0.17632 -0.20935 -0.18620 0.12408 -0.25211 74 4XZ -0.01368 0.02554 0.28102 -0.00345 -0.17232 75 4YZ 0.02382 0.21623 0.22380 0.06036 0.03201 76 6 C 1S -0.00272 0.01425 -0.01573 0.02762 -0.00177 77 2S -0.28217 0.01456 -0.04587 0.24807 -0.31039 78 2PX -0.17400 0.01557 0.03469 -0.00104 -0.13023 79 2PY 0.02878 -0.05923 -0.12438 -0.01180 0.03143 80 2PZ 0.00237 -0.02305 0.02261 -0.00998 0.03574 81 3S 0.68363 -0.16765 1.61099 -0.90614 0.48928 82 3PX 0.41504 -0.17250 0.08018 -0.49713 0.31786 83 3PY -0.37973 -0.22962 -1.53379 0.63709 -0.52097 84 3PZ -0.11421 0.23673 -0.28806 0.13180 -0.12212 85 4XX 0.13974 0.22902 0.08510 -0.21002 0.29278 86 4YY 0.00482 -0.29107 -0.34312 0.01689 -0.26232 87 4ZZ -0.13066 0.07888 0.24586 0.25336 -0.05272 88 4XY -0.31459 -0.04172 0.23085 -0.09712 -0.29191 89 4XZ -0.06403 0.21691 -0.10312 -0.07580 -0.17903 90 4YZ 0.00634 -0.27109 0.09998 0.01025 0.11751 91 7 H 1S -0.00331 0.33088 -0.00616 0.25255 0.22980 92 2S -0.07449 0.05207 -0.32287 0.12440 -0.02174 93 8 H 1S -0.00331 0.33088 0.00616 0.25255 -0.22980 94 2S -0.07449 0.05207 0.32287 0.12440 0.02174 95 9 H 1S 0.05123 0.33889 -0.44181 -0.08144 -0.24913 96 2S 0.04327 0.06032 -0.34701 -0.14488 -0.08336 97 10 H 1S 0.12711 -0.27276 -0.17378 -0.19098 -0.16269 98 2S 0.11801 -0.26535 -0.08150 -0.00506 0.05666 99 11 H 1S 0.02398 0.18105 0.00943 -0.26498 0.22377 100 2S -0.08694 0.11014 -0.04745 0.05547 0.01528 101 12 H 1S 0.05123 0.33889 0.44181 -0.08145 0.24913 102 2S 0.04327 0.06032 0.34701 -0.14488 0.08336 103 13 H 1S 0.02398 0.18105 -0.00943 -0.26498 -0.22377 104 2S -0.08694 0.11014 0.04745 0.05547 -0.01528 105 14 H 1S 0.12711 -0.27276 0.17378 -0.19098 0.16269 106 2S 0.11801 -0.26535 0.08150 -0.00506 -0.05666 81 82 83 84 85 V V V V V Eigenvalues -- 1.94360 2.00715 2.03641 2.05497 2.18141 1 1 C 1S -0.01264 -0.01244 -0.00364 -0.00130 -0.03139 2 2S 0.10327 -0.05574 -0.04844 -0.28243 -0.54308 3 2PX -0.06700 -0.02828 -0.08524 -0.10421 -0.25662 4 2PY -0.10629 -0.08196 0.06818 0.13926 -0.06668 5 2PZ 0.00959 -0.01980 0.01139 0.00496 -0.02649 6 3S 0.27629 -0.44258 -0.81157 0.33524 1.71627 7 3PX -0.05786 0.02114 -0.75738 0.09502 1.10211 8 3PY 0.26339 0.08938 -0.01890 -0.12010 -0.63340 9 3PZ 0.08332 0.00212 0.09827 -0.03799 -0.26497 10 4XX 0.34268 0.14706 0.20000 -0.06948 0.15802 11 4YY -0.19764 -0.11748 -0.00158 0.21730 -0.00403 12 4ZZ -0.13927 -0.11534 -0.23226 -0.15349 -0.22315 13 4XY -0.20763 0.45435 -0.12173 -0.22564 0.12775 14 4XZ 0.01454 0.08790 0.00198 0.04717 -0.30358 15 4YZ -0.17359 0.18891 0.00868 0.25125 -0.09972 16 2 C 1S -0.01264 -0.01244 0.00364 -0.00130 0.03139 17 2S 0.10327 -0.05574 0.04844 -0.28243 0.54308 18 2PX -0.06700 -0.02828 0.08524 -0.10421 0.25662 19 2PY 0.10629 0.08196 0.06818 -0.13926 -0.06668 20 2PZ -0.00959 0.01980 0.01139 -0.00496 -0.02649 21 3S 0.27629 -0.44259 0.81157 0.33524 -1.71627 22 3PX -0.05786 0.02114 0.75738 0.09502 -1.10211 23 3PY -0.26339 -0.08938 -0.01890 0.12010 -0.63340 24 3PZ -0.08332 -0.00212 0.09827 0.03799 -0.26497 25 4XX 0.34268 0.14706 -0.20000 -0.06948 -0.15802 26 4YY -0.19764 -0.11748 0.00158 0.21730 0.00403 27 4ZZ -0.13927 -0.11535 0.23226 -0.15349 0.22315 28 4XY 0.20763 -0.45435 -0.12173 0.22564 0.12775 29 4XZ -0.01454 -0.08790 0.00198 -0.04717 -0.30358 30 4YZ -0.17359 0.18891 -0.00868 0.25125 0.09972 31 3 C 1S -0.00200 -0.01751 0.02880 -0.00461 0.02009 32 2S -0.01442 -0.55971 0.43045 0.29613 0.20555 33 2PX -0.08655 0.19235 0.02766 0.00731 -0.06763 34 2PY -0.07408 -0.23237 0.15550 0.16606 0.11810 35 2PZ -0.00597 0.02931 0.05143 0.06260 0.03405 36 3S 0.06388 0.96009 -1.94408 -0.23972 0.62942 37 3PX 0.20377 -0.26547 -0.00211 0.11209 0.09981 38 3PY -0.10701 0.78364 -0.85626 -0.01999 0.25054 39 3PZ -0.16667 0.20195 -0.33088 0.03722 0.26010 40 4XX -0.05134 0.10473 0.06450 -0.04083 -0.25599 41 4YY 0.22656 -0.01885 -0.30117 -0.13092 -0.03901 42 4ZZ -0.20279 -0.18479 0.23682 0.21067 0.41722 43 4XY -0.01007 -0.17102 0.07605 -0.05622 0.17623 44 4XZ -0.22193 0.14243 -0.25766 0.12160 -0.15167 45 4YZ -0.08658 0.15932 -0.35447 0.09950 0.29881 46 4 C 1S -0.02413 0.00921 -0.03643 -0.00402 0.01625 47 2S 0.32076 0.29482 -0.33566 0.18471 0.15062 48 2PX -0.08017 0.00347 -0.04017 -0.02340 -0.01949 49 2PY 0.11287 0.19452 0.04076 0.06044 -0.07692 50 2PZ -0.08546 0.01504 0.03338 -0.02254 0.00832 51 3S -0.09224 -0.55122 1.84224 -0.10516 -0.77877 52 3PX -0.01603 0.42316 -0.61687 0.25142 0.26309 53 3PY 0.02289 -0.39318 0.23309 -0.01003 -0.21880 54 3PZ 0.71426 -0.45515 0.12959 0.19263 -0.11201 55 4XX 0.00713 0.11004 -0.09112 -0.29145 0.07353 56 4YY -0.21913 -0.13020 -0.14959 0.02467 -0.03544 57 4ZZ 0.14734 0.02800 0.25954 0.26273 -0.03699 58 4XY 0.14585 -0.01158 0.01285 -0.22753 -0.25464 59 4XZ -0.09713 0.08792 0.01326 0.07058 0.05672 60 4YZ 0.29915 0.23271 -0.26904 0.39195 0.20980 61 5 C 1S -0.02413 0.00921 0.03643 -0.00402 -0.01625 62 2S 0.32076 0.29482 0.33566 0.18471 -0.15062 63 2PX -0.08017 0.00347 0.04017 -0.02340 0.01949 64 2PY -0.11288 -0.19452 0.04076 -0.06044 -0.07692 65 2PZ 0.08546 -0.01504 0.03338 0.02254 0.00832 66 3S -0.09224 -0.55122 -1.84224 -0.10516 0.77877 67 3PX -0.01603 0.42316 0.61688 0.25142 -0.26309 68 3PY -0.02289 0.39318 0.23309 0.01003 -0.21880 69 3PZ -0.71426 0.45515 0.12959 -0.19263 -0.11201 70 4XX 0.00713 0.11004 0.09112 -0.29145 -0.07353 71 4YY -0.21913 -0.13020 0.14959 0.02467 0.03543 72 4ZZ 0.14734 0.02800 -0.25954 0.26273 0.03699 73 4XY -0.14585 0.01158 0.01285 0.22753 -0.25464 74 4XZ 0.09713 -0.08792 0.01325 -0.07058 0.05672 75 4YZ 0.29915 0.23271 0.26904 0.39195 -0.20980 76 6 C 1S -0.00200 -0.01751 -0.02880 -0.00461 -0.02009 77 2S -0.01442 -0.55971 -0.43045 0.29613 -0.20555 78 2PX -0.08655 0.19235 -0.02766 0.00731 0.06763 79 2PY 0.07408 0.23237 0.15550 -0.16606 0.11810 80 2PZ 0.00597 -0.02931 0.05143 -0.06260 0.03405 81 3S 0.06388 0.96009 1.94409 -0.23972 -0.62942 82 3PX 0.20377 -0.26547 0.00211 0.11209 -0.09981 83 3PY 0.10701 -0.78364 -0.85626 0.02000 0.25054 84 3PZ 0.16667 -0.20195 -0.33089 -0.03722 0.26010 85 4XX -0.05134 0.10473 -0.06450 -0.04083 0.25599 86 4YY 0.22656 -0.01885 0.30117 -0.13092 0.03901 87 4ZZ -0.20279 -0.18479 -0.23682 0.21067 -0.41722 88 4XY 0.01007 0.17102 0.07605 0.05622 0.17623 89 4XZ 0.22193 -0.14243 -0.25767 -0.12160 -0.15166 90 4YZ -0.08658 0.15932 0.35447 0.09950 -0.29881 91 7 H 1S -0.31972 0.20541 -0.25296 -0.13693 0.02259 92 2S -0.02111 -0.01967 -0.10172 0.05710 0.33862 93 8 H 1S -0.31972 0.20541 0.25296 -0.13693 -0.02259 94 2S -0.02111 -0.01967 0.10172 0.05710 -0.33862 95 9 H 1S -0.20270 0.04582 0.27015 0.12291 0.01474 96 2S -0.05324 0.17858 -0.24334 0.01794 0.04323 97 10 H 1S -0.28535 0.12112 -0.39656 -0.21158 0.12368 98 2S -0.13250 0.18250 -0.08715 0.00638 0.07152 99 11 H 1S 0.04772 -0.12995 -0.08782 -0.10650 0.15947 100 2S 0.12791 -0.17374 0.00663 -0.03264 0.01738 101 12 H 1S -0.20270 0.04582 -0.27015 0.12291 -0.01474 102 2S -0.05324 0.17858 0.24334 0.01794 -0.04323 103 13 H 1S 0.04772 -0.12995 0.08782 -0.10650 -0.15947 104 2S 0.12791 -0.17374 -0.00663 -0.03264 -0.01738 105 14 H 1S -0.28535 0.12112 0.39656 -0.21158 -0.12368 106 2S -0.13250 0.18250 0.08715 0.00638 -0.07152 86 87 88 89 90 V V V V V Eigenvalues -- 2.18777 2.22655 2.23829 2.32795 2.38335 1 1 C 1S 0.01670 0.00046 0.01177 -0.01771 -0.00624 2 2S 0.31302 0.23348 0.16411 -0.10428 -0.04366 3 2PX -0.01354 0.12104 0.00812 -0.06679 -0.12716 4 2PY -0.19870 -0.03174 -0.11830 -0.09843 -0.13026 5 2PZ -0.05010 -0.01290 0.00667 0.07977 0.02844 6 3S -0.51298 -0.66786 -0.54127 0.11953 -0.42671 7 3PX -0.54740 -0.60474 -0.35912 -0.05000 0.02963 8 3PY 0.29317 0.08343 -0.00895 -0.28416 0.32079 9 3PZ -0.06507 -0.04166 0.47603 0.04131 0.11920 10 4XX 0.01465 -0.16452 0.02958 0.08661 -0.01591 11 4YY -0.30516 0.14965 -0.00433 0.08526 -0.03418 12 4ZZ 0.33430 0.04407 -0.01383 -0.19892 -0.08294 13 4XY -0.19328 -0.02257 -0.13192 -0.02924 0.27467 14 4XZ -0.16251 -0.21465 0.43927 0.28972 0.21006 15 4YZ 0.24011 0.00483 -0.41077 0.24020 0.10321 16 2 C 1S 0.01670 -0.00046 0.01177 0.01771 0.00624 17 2S 0.31302 -0.23348 0.16411 0.10428 0.04366 18 2PX -0.01354 -0.12104 0.00812 0.06679 0.12716 19 2PY 0.19870 -0.03174 0.11830 -0.09843 -0.13026 20 2PZ 0.05010 -0.01290 -0.00667 0.07977 0.02844 21 3S -0.51299 0.66786 -0.54127 -0.11953 0.42672 22 3PX -0.54740 0.60474 -0.35912 0.05000 -0.02963 23 3PY -0.29317 0.08343 0.00895 -0.28416 0.32079 24 3PZ 0.06507 -0.04166 -0.47603 0.04131 0.11919 25 4XX 0.01465 0.16452 0.02957 -0.08661 0.01591 26 4YY -0.30516 -0.14965 -0.00433 -0.08526 0.03418 27 4ZZ 0.33430 -0.04407 -0.01383 0.19892 0.08294 28 4XY 0.19328 -0.02257 0.13192 -0.02924 0.27467 29 4XZ 0.16251 -0.21465 -0.43927 0.28972 0.21006 30 4YZ 0.24011 -0.00483 -0.41077 -0.24020 -0.10321 31 3 C 1S -0.00029 0.00587 -0.00566 0.03136 0.00839 32 2S -0.21307 0.05481 -0.11312 0.17106 0.18627 33 2PX -0.27831 -0.03582 -0.08526 -0.09049 -0.04914 34 2PY -0.04838 -0.05057 0.00145 0.00606 0.05268 35 2PZ -0.02718 0.03960 -0.00828 -0.05114 -0.01456 36 3S 0.77153 -1.07837 0.54693 -1.08687 -0.18986 37 3PX 0.22076 -0.22381 -0.17814 -0.12140 0.10720 38 3PY 0.56075 -0.47306 0.39767 -0.47705 -0.33018 39 3PZ 0.03429 0.01528 0.38230 -0.11958 -0.13072 40 4XX 0.09586 -0.00356 0.11544 -0.27222 -0.25975 41 4YY 0.01148 -0.12639 -0.15960 -0.01977 0.23029 42 4ZZ -0.02089 0.07225 0.07168 0.33596 0.06303 43 4XY 0.10273 -0.29847 0.00745 -0.13420 0.27570 44 4XZ 0.17593 -0.00080 -0.02000 0.37111 0.24689 45 4YZ -0.00449 0.25278 0.38915 -0.24635 -0.00885 46 4 C 1S 0.01185 -0.03454 0.00950 -0.05442 0.01764 47 2S -0.14505 -0.09118 -0.17739 -0.17309 -0.03270 48 2PX 0.07487 -0.08961 0.07978 -0.08887 0.01681 49 2PY 0.00081 0.07329 0.00191 0.07846 -0.04324 50 2PZ 0.01264 0.03266 0.02679 -0.07344 0.05749 51 3S -0.33822 1.19006 -0.06152 1.75916 -0.15339 52 3PX -0.05011 -0.64856 0.05538 -0.51669 0.05325 53 3PY 0.19531 0.29571 -0.06409 0.48670 -0.16924 54 3PZ 0.24911 -0.18095 -0.38260 -0.45604 0.15624 55 4XX -0.05185 -0.21673 0.06479 0.08238 -0.30607 56 4YY 0.26055 0.02011 0.20021 0.28283 -0.12369 57 4ZZ -0.20327 0.16171 -0.21742 -0.41610 0.47826 58 4XY 0.23654 0.09282 -0.05757 -0.09951 0.32466 59 4XZ 0.31792 0.57890 0.10217 0.25287 0.06628 60 4YZ 0.22197 -0.15638 0.15638 -0.08718 0.12387 61 5 C 1S 0.01185 0.03454 0.00950 0.05442 -0.01764 62 2S -0.14505 0.09118 -0.17739 0.17309 0.03270 63 2PX 0.07487 0.08961 0.07978 0.08887 -0.01681 64 2PY -0.00081 0.07329 -0.00191 0.07846 -0.04324 65 2PZ -0.01264 0.03266 -0.02679 -0.07344 0.05749 66 3S -0.33822 -1.19006 -0.06152 -1.75916 0.15339 67 3PX -0.05011 0.64856 0.05538 0.51669 -0.05325 68 3PY -0.19531 0.29571 0.06409 0.48670 -0.16924 69 3PZ -0.24911 -0.18095 0.38260 -0.45604 0.15624 70 4XX -0.05185 0.21673 0.06479 -0.08238 0.30607 71 4YY 0.26055 -0.02010 0.20021 -0.28283 0.12369 72 4ZZ -0.20327 -0.16171 -0.21742 0.41610 -0.47825 73 4XY -0.23654 0.09282 0.05757 -0.09951 0.32466 74 4XZ -0.31792 0.57890 -0.10217 0.25287 0.06628 75 4YZ 0.22197 0.15638 0.15638 0.08718 -0.12387 76 6 C 1S -0.00029 -0.00587 -0.00566 -0.03136 -0.00839 77 2S -0.21307 -0.05481 -0.11312 -0.17106 -0.18627 78 2PX -0.27831 0.03582 -0.08526 0.09049 0.04914 79 2PY 0.04838 -0.05057 -0.00145 0.00606 0.05268 80 2PZ 0.02718 0.03960 0.00828 -0.05114 -0.01456 81 3S 0.77153 1.07837 0.54693 1.08687 0.18986 82 3PX 0.22076 0.22381 -0.17814 0.12140 -0.10719 83 3PY -0.56075 -0.47307 -0.39767 -0.47705 -0.33018 84 3PZ -0.03429 0.01528 -0.38230 -0.11958 -0.13072 85 4XX 0.09586 0.00356 0.11544 0.27222 0.25975 86 4YY 0.01148 0.12639 -0.15960 0.01977 -0.23029 87 4ZZ -0.02089 -0.07225 0.07168 -0.33596 -0.06303 88 4XY -0.10273 -0.29847 -0.00745 -0.13420 0.27570 89 4XZ -0.17593 -0.00080 0.02000 0.37111 0.24689 90 4YZ -0.00450 -0.25278 0.38915 0.24635 0.00885 91 7 H 1S -0.15825 -0.01701 0.00992 -0.04504 0.14118 92 2S -0.14139 -0.12574 -0.11859 0.06095 -0.10139 93 8 H 1S -0.15825 0.01701 0.00992 0.04504 -0.14118 94 2S -0.14139 0.12574 -0.11859 -0.06095 0.10139 95 9 H 1S 0.02650 0.02959 0.09445 0.04707 -0.17970 96 2S 0.16619 -0.08456 0.10476 -0.08584 -0.05635 97 10 H 1S 0.05758 -0.26133 0.21002 0.14928 -0.28674 98 2S -0.11524 0.12313 0.02763 0.06284 0.04711 99 11 H 1S 0.25387 -0.34644 -0.09131 0.06189 -0.19757 100 2S 0.06091 0.02144 -0.03717 0.01444 0.11694 101 12 H 1S 0.02650 -0.02959 0.09445 -0.04707 0.17970 102 2S 0.16619 0.08456 0.10476 0.08584 0.05635 103 13 H 1S 0.25387 0.34644 -0.09131 -0.06189 0.19757 104 2S 0.06091 -0.02144 -0.03717 -0.01444 -0.11694 105 14 H 1S 0.05758 0.26133 0.21002 -0.14928 0.28674 106 2S -0.11524 -0.12313 0.02763 -0.06284 -0.04711 91 92 93 94 95 V V V V V Eigenvalues -- 2.38947 2.52027 2.53031 2.55997 2.60914 1 1 C 1S -0.01098 0.02571 0.03708 0.01861 -0.09936 2 2S -0.05735 0.14973 0.06719 0.05954 -0.39068 3 2PX 0.04652 -0.00077 0.02276 -0.13653 0.08218 4 2PY 0.02971 -0.03697 0.18844 -0.13348 -0.16789 5 2PZ 0.01903 0.01658 0.07645 -0.03240 -0.02678 6 3S 0.86090 -0.91922 -1.08874 -0.96923 4.55880 7 3PX 0.39876 -0.51208 -0.42810 -0.57028 1.70277 8 3PY 0.17486 -0.06073 0.50706 -0.02119 -1.48743 9 3PZ -0.00395 0.09876 0.11823 0.02054 -0.32041 10 4XX 0.18029 -0.25913 0.22846 -0.25900 0.17450 11 4YY -0.03257 0.02818 -0.39329 0.12039 0.50613 12 4ZZ -0.12681 0.26744 0.20253 0.10635 -0.68187 13 4XY 0.02945 0.04226 -0.23978 -0.04689 -0.28607 14 4XZ 0.08328 0.27900 0.08177 -0.31732 -0.10630 15 4YZ -0.05041 0.19126 0.00731 -0.50375 0.20992 16 2 C 1S -0.01098 0.02571 -0.03708 0.01861 0.09936 17 2S -0.05735 0.14973 -0.06719 0.05954 0.39068 18 2PX 0.04652 -0.00077 -0.02276 -0.13653 -0.08218 19 2PY -0.02971 0.03697 0.18844 0.13348 -0.16789 20 2PZ -0.01903 -0.01658 0.07645 0.03240 -0.02678 21 3S 0.86089 -0.91922 1.08874 -0.96922 -4.55880 22 3PX 0.39876 -0.51208 0.42810 -0.57028 -1.70276 23 3PY -0.17486 0.06073 0.50706 0.02119 -1.48743 24 3PZ 0.00395 -0.09876 0.11823 -0.02054 -0.32041 25 4XX 0.18028 -0.25913 -0.22846 -0.25900 -0.17450 26 4YY -0.03257 0.02818 0.39329 0.12039 -0.50613 27 4ZZ -0.12681 0.26744 -0.20253 0.10635 0.68187 28 4XY -0.02945 -0.04226 -0.23978 0.04689 -0.28607 29 4XZ -0.08328 -0.27900 0.08177 0.31732 -0.10630 30 4YZ -0.05041 0.19126 -0.00731 -0.50375 -0.20992 31 3 C 1S 0.01671 -0.06072 -0.03097 -0.05006 -0.04449 32 2S 0.10196 -0.20285 0.02816 -0.21022 -0.21827 33 2PX 0.01444 0.04375 0.26915 -0.02388 -0.13341 34 2PY -0.03038 0.06318 0.05938 0.05774 0.03808 35 2PZ 0.02564 0.06616 0.05067 -0.05652 -0.01002 36 3S -0.82230 2.01855 0.16937 1.75288 2.67876 37 3PX 0.47798 0.25282 0.20615 -0.05748 -0.30182 38 3PY -0.61145 0.79609 -0.07332 0.95333 1.36867 39 3PZ -0.04364 0.15540 0.04164 0.06397 0.07610 40 4XX -0.00888 0.05809 0.09616 0.11883 0.00033 41 4YY -0.12587 0.41860 -0.05848 0.15871 0.24925 42 4ZZ 0.09987 -0.50393 -0.12982 -0.29092 -0.33026 43 4XY 0.01952 0.21826 0.06034 -0.08920 -0.20045 44 4XZ 0.02152 -0.13948 0.35901 0.54787 0.06428 45 4YZ 0.17302 0.24535 0.04649 -0.05912 0.04036 46 4 C 1S -0.00101 0.04190 0.03239 0.02562 0.04403 47 2S -0.06171 0.11257 -0.05895 0.16530 0.13592 48 2PX -0.02547 0.10762 0.08990 0.09219 0.06132 49 2PY -0.05200 0.03668 -0.04378 0.11968 -0.11817 50 2PZ 0.00860 0.04705 0.06213 0.01829 0.03562 51 3S -0.00290 -1.12369 -0.44886 -0.84687 -1.92476 52 3PX -0.30003 0.62019 0.26224 0.51361 0.36670 53 3PY 0.38329 0.23137 0.15268 -0.04276 -0.54783 54 3PZ 0.40660 0.25495 0.00796 -0.06204 0.35185 55 4XX -0.21036 -0.40140 -0.16580 -0.20751 0.14768 56 4YY -0.25055 0.17351 -0.14134 -0.01120 -0.25363 57 4ZZ 0.46893 0.27004 0.41052 0.22410 0.16894 58 4XY 0.22226 -0.09564 -0.55698 -0.12135 0.02597 59 4XZ 0.46916 -0.13593 0.05903 0.02541 -0.03976 60 4YZ -0.34304 -0.06201 0.13891 0.06317 0.21297 61 5 C 1S -0.00101 0.04190 -0.03239 0.02562 -0.04403 62 2S -0.06171 0.11257 0.05895 0.16530 -0.13592 63 2PX -0.02547 0.10762 -0.08990 0.09219 -0.06132 64 2PY 0.05200 -0.03668 -0.04378 -0.11968 -0.11817 65 2PZ -0.00860 -0.04705 0.06213 -0.01829 0.03562 66 3S -0.00290 -1.12369 0.44886 -0.84687 1.92476 67 3PX -0.30003 0.62019 -0.26224 0.51361 -0.36670 68 3PY -0.38329 -0.23137 0.15268 0.04276 -0.54783 69 3PZ -0.40660 -0.25495 0.00796 0.06204 0.35185 70 4XX -0.21036 -0.40140 0.16581 -0.20751 -0.14768 71 4YY -0.25055 0.17351 0.14134 -0.01120 0.25363 72 4ZZ 0.46894 0.27004 -0.41052 0.22410 -0.16894 73 4XY -0.22226 0.09564 -0.55698 0.12135 0.02597 74 4XZ -0.46916 0.13593 0.05903 -0.02541 -0.03976 75 4YZ -0.34303 -0.06201 -0.13891 0.06317 -0.21297 76 6 C 1S 0.01671 -0.06072 0.03097 -0.05006 0.04449 77 2S 0.10196 -0.20285 -0.02816 -0.21022 0.21827 78 2PX 0.01444 0.04375 -0.26915 -0.02388 0.13341 79 2PY 0.03038 -0.06318 0.05938 -0.05774 0.03808 80 2PZ -0.02564 -0.06616 0.05067 0.05652 -0.01002 81 3S -0.82231 2.01855 -0.16938 1.75288 -2.67876 82 3PX 0.47798 0.25282 -0.20615 -0.05748 0.30182 83 3PY 0.61145 -0.79609 -0.07332 -0.95333 1.36867 84 3PZ 0.04364 -0.15540 0.04164 -0.06397 0.07610 85 4XX -0.00888 0.05809 -0.09616 0.11883 -0.00032 86 4YY -0.12587 0.41860 0.05848 0.15871 -0.24925 87 4ZZ 0.09987 -0.50393 0.12982 -0.29092 0.33026 88 4XY -0.01952 -0.21826 0.06034 0.08920 -0.20045 89 4XZ -0.02153 0.13948 0.35901 -0.54787 0.06428 90 4YZ 0.17302 0.24535 -0.04649 -0.05912 -0.04036 91 7 H 1S -0.06509 0.16488 -0.16251 0.06036 -0.26609 92 2S 0.07629 -0.13150 -0.10059 -0.14073 0.55699 93 8 H 1S -0.06509 0.16488 0.16251 0.06036 0.26609 94 2S 0.07629 -0.13150 0.10059 -0.14073 -0.55699 95 9 H 1S -0.01053 -0.30506 0.00104 -0.06847 -0.13933 96 2S -0.17471 0.25778 -0.03700 0.25982 0.25045 97 10 H 1S -0.40719 -0.08140 -0.17960 -0.02679 0.00589 98 2S 0.02631 -0.00347 0.11058 0.09866 -0.02328 99 11 H 1S 0.48785 0.10003 0.13941 -0.00075 -0.01883 100 2S 0.04947 -0.08300 -0.07009 -0.11560 -0.08886 101 12 H 1S -0.01053 -0.30506 -0.00104 -0.06847 0.13933 102 2S -0.17471 0.25778 0.03700 0.25982 -0.25045 103 13 H 1S 0.48785 0.10003 -0.13941 -0.00075 0.01883 104 2S 0.04947 -0.08300 0.07009 -0.11560 0.08886 105 14 H 1S -0.40719 -0.08140 0.17960 -0.02679 -0.00589 106 2S 0.02631 -0.00347 -0.11058 0.09866 0.02328 96 97 98 99 100 V V V V V Eigenvalues -- 2.67932 2.69186 2.74447 2.94596 3.17490 1 1 C 1S 0.04302 0.02456 -0.02477 0.00566 -0.06885 2 2S 0.17457 -0.14720 0.12654 0.13323 0.12439 3 2PX -0.12399 -0.37527 0.23975 0.30254 0.09641 4 2PY -0.13870 -0.31755 0.01363 0.35998 -0.04083 5 2PZ 0.01317 -0.00275 -0.03286 0.01329 -0.02556 6 3S -2.09032 -0.94232 1.05510 -0.01379 2.08179 7 3PX -1.34354 -0.45166 0.44032 0.82546 0.83756 8 3PY 0.04520 -0.18408 0.47834 1.51782 -0.76031 9 3PZ 0.14127 0.05021 -0.03187 0.18301 -0.17172 10 4XX -0.43870 -0.12545 0.52426 0.62322 -0.35854 11 4YY 0.17996 -0.18101 -0.26213 -0.51648 0.48602 12 4ZZ 0.31662 0.24978 -0.17406 -0.05167 -0.32931 13 4XY -0.20400 -0.44653 0.15823 0.51974 0.64362 14 4XZ 0.11672 0.06723 -0.11406 0.02468 0.09505 15 4YZ 0.03522 0.15388 -0.02042 -0.11120 0.10127 16 2 C 1S -0.04302 0.02456 -0.02477 -0.00566 0.06885 17 2S -0.17457 -0.14720 0.12654 -0.13323 -0.12439 18 2PX 0.12399 -0.37527 0.23975 -0.30254 -0.09641 19 2PY -0.13870 0.31755 -0.01363 0.35998 -0.04083 20 2PZ 0.01317 0.00275 0.03286 0.01329 -0.02556 21 3S 2.09032 -0.94233 1.05510 0.01379 -2.08179 22 3PX 1.34354 -0.45167 0.44032 -0.82547 -0.83756 23 3PY 0.04521 0.18408 -0.47834 1.51782 -0.76031 24 3PZ 0.14127 -0.05021 0.03187 0.18301 -0.17172 25 4XX 0.43870 -0.12545 0.52426 -0.62322 0.35854 26 4YY -0.17996 -0.18100 -0.26213 0.51648 -0.48602 27 4ZZ -0.31662 0.24978 -0.17406 0.05167 0.32931 28 4XY -0.20399 0.44653 -0.15822 0.51973 0.64362 29 4XZ 0.11672 -0.06723 0.11406 0.02467 0.09505 30 4YZ -0.03522 0.15388 -0.02042 0.11120 -0.10127 31 3 C 1S 0.05540 -0.04868 -0.01040 -0.00075 -0.04235 32 2S 0.03658 0.17422 -0.02885 0.20469 0.07118 33 2PX 0.14508 -0.26494 0.33604 -0.40732 -0.19730 34 2PY -0.19885 0.19958 -0.07904 0.19572 0.08635 35 2PZ -0.01228 0.01304 0.02647 -0.02101 -0.00513 36 3S -2.47000 1.09084 -0.24735 0.62009 1.60217 37 3PX 0.07867 -0.46491 1.06728 -1.32641 0.20357 38 3PY -0.93128 0.43687 -0.04527 -0.01371 0.79285 39 3PZ -0.17283 0.04091 0.09425 -0.26720 0.12217 40 4XX -0.20733 0.69292 0.20753 0.12670 0.60749 41 4YY -0.20387 -0.40999 -0.35478 0.05608 -0.49057 42 4ZZ 0.36963 -0.37157 0.02402 -0.08759 -0.19476 43 4XY 0.02914 -0.36438 0.71637 -0.67277 0.03182 44 4XZ -0.01007 -0.02198 0.13996 -0.04594 0.16765 45 4YZ -0.12062 -0.02324 -0.00454 -0.10218 -0.02277 46 4 C 1S 0.02142 0.01296 0.04021 -0.00247 0.04093 47 2S -0.13741 -0.05118 -0.06130 0.00528 0.03379 48 2PX -0.10114 0.07693 0.18149 -0.12325 0.11875 49 2PY -0.24723 0.08380 0.09268 -0.14703 0.06040 50 2PZ 0.05278 0.02015 0.04129 0.00252 0.03274 51 3S 0.26339 -0.13123 -0.78769 0.30383 -1.33060 52 3PX -0.54945 0.08245 0.40511 -0.48231 0.35062 53 3PY -0.71772 -0.08264 0.28725 -0.69067 0.00569 54 3PZ 0.03618 -0.11133 0.15988 0.06733 0.17216 55 4XX 0.56401 0.12125 -0.18337 0.33502 0.04200 56 4YY -0.60425 -0.17987 0.07472 -0.32339 -0.06792 57 4ZZ 0.13352 0.13025 0.18106 -0.00177 0.12511 58 4XY 0.09433 -0.18076 -0.34377 0.14869 -0.35469 59 4XZ 0.10000 -0.11252 -0.20293 0.08920 -0.04021 60 4YZ 0.35711 -0.17955 -0.05322 0.18034 -0.00546 61 5 C 1S -0.02142 0.01296 0.04021 0.00247 -0.04093 62 2S 0.13741 -0.05118 -0.06130 -0.00528 -0.03379 63 2PX 0.10114 0.07693 0.18149 0.12325 -0.11875 64 2PY -0.24723 -0.08380 -0.09268 -0.14703 0.06040 65 2PZ 0.05278 -0.02015 -0.04129 0.00252 0.03274 66 3S -0.26339 -0.13123 -0.78769 -0.30383 1.33060 67 3PX 0.54945 0.08245 0.40511 0.48231 -0.35062 68 3PY -0.71772 0.08264 -0.28725 -0.69067 0.00569 69 3PZ 0.03618 0.11133 -0.15988 0.06733 0.17216 70 4XX -0.56401 0.12125 -0.18337 -0.33502 -0.04200 71 4YY 0.60425 -0.17987 0.07472 0.32339 0.06792 72 4ZZ -0.13352 0.13025 0.18106 0.00177 -0.12511 73 4XY 0.09433 0.18077 0.34377 0.14869 -0.35469 74 4XZ 0.10000 0.11252 0.20293 0.08920 -0.04021 75 4YZ -0.35711 -0.17955 -0.05322 -0.18034 0.00546 76 6 C 1S -0.05540 -0.04868 -0.01040 0.00075 0.04235 77 2S -0.03658 0.17422 -0.02885 -0.20469 -0.07118 78 2PX -0.14508 -0.26493 0.33604 0.40732 0.19730 79 2PY -0.19885 -0.19958 0.07904 0.19572 0.08635 80 2PZ -0.01228 -0.01304 -0.02647 -0.02101 -0.00513 81 3S 2.47000 1.09083 -0.24735 -0.62009 -1.60217 82 3PX -0.07867 -0.46491 1.06728 1.32641 -0.20357 83 3PY -0.93128 -0.43687 0.04527 -0.01371 0.79285 84 3PZ -0.17283 -0.04091 -0.09425 -0.26720 0.12217 85 4XX 0.20734 0.69292 0.20753 -0.12670 -0.60749 86 4YY 0.20387 -0.40999 -0.35479 -0.05608 0.49057 87 4ZZ -0.36963 -0.37156 0.02402 0.08759 0.19476 88 4XY 0.02914 0.36438 -0.71636 -0.67277 0.03182 89 4XZ -0.01007 0.02198 -0.13996 -0.04594 0.16765 90 4YZ 0.12062 -0.02325 -0.00454 0.10218 0.02277 91 7 H 1S 0.07208 -0.08629 -0.15646 0.02818 0.29325 92 2S -0.27401 -0.03584 0.10992 -0.01451 0.08908 93 8 H 1S -0.07208 -0.08629 -0.15646 -0.02818 -0.29325 94 2S 0.27401 -0.03584 0.10992 0.01451 -0.08908 95 9 H 1S 0.14757 0.19990 0.17535 -0.03479 0.22476 96 2S -0.24601 -0.02001 -0.08335 -0.02742 0.03529 97 10 H 1S -0.06626 -0.01483 -0.01268 -0.03113 0.01736 98 2S 0.02651 0.05399 -0.02063 -0.00312 0.02254 99 11 H 1S 0.10333 -0.08783 -0.07748 0.01833 0.04307 100 2S 0.03958 0.02027 -0.02455 -0.00970 -0.14329 101 12 H 1S -0.14757 0.19990 0.17535 0.03479 -0.22476 102 2S 0.24601 -0.02001 -0.08335 0.02742 -0.03529 103 13 H 1S -0.10333 -0.08783 -0.07748 -0.01833 -0.04307 104 2S -0.03958 0.02027 -0.02455 0.00970 0.14329 105 14 H 1S 0.06626 -0.01483 -0.01268 0.03113 -0.01736 106 2S -0.02651 0.05399 -0.02063 0.00312 -0.02254 101 102 103 104 105 V V V V V Eigenvalues -- 4.09921 4.16097 4.17207 4.37330 4.38662 1 1 C 1S -0.27963 0.13919 0.17575 0.08569 -0.24333 2 2S 1.84344 -0.90976 -0.92897 -0.44108 1.43541 3 2PX 0.00396 -0.10345 0.15546 0.14678 -0.11659 4 2PY -0.04557 -0.14528 0.06797 0.10166 0.06251 5 2PZ -0.00596 -0.00226 -0.00575 -0.00666 0.03071 6 3S 0.62374 -0.40993 -0.88282 -0.77979 1.70170 7 3PX -0.03368 -0.00591 -0.25715 -0.25135 0.31456 8 3PY 0.02298 0.16194 -0.04601 -0.03369 -0.16259 9 3PZ 0.00461 0.00351 0.04075 0.03647 -0.05839 10 4XX -1.12497 0.42554 0.75035 0.44641 -1.00282 11 4YY -0.99224 0.60424 0.59779 0.35784 -1.16254 12 4ZZ -1.08017 0.55318 0.67230 0.29697 -0.90421 13 4XY 0.00402 -0.05636 0.08099 0.12157 -0.10933 14 4XZ 0.00990 -0.00127 -0.00351 -0.01644 -0.01258 15 4YZ 0.02032 0.02239 -0.02345 -0.01155 -0.02996 16 2 C 1S -0.27963 -0.13919 0.17575 0.08569 0.24333 17 2S 1.84344 0.90976 -0.92897 -0.44108 -1.43541 18 2PX 0.00396 0.10345 0.15546 0.14678 0.11659 19 2PY 0.04557 -0.14528 -0.06797 -0.10166 0.06251 20 2PZ 0.00596 -0.00226 0.00575 0.00666 0.03071 21 3S 0.62374 0.40993 -0.88282 -0.77979 -1.70170 22 3PX -0.03368 0.00591 -0.25715 -0.25135 -0.31456 23 3PY -0.02298 0.16194 0.04601 0.03369 -0.16259 24 3PZ -0.00461 0.00351 -0.04075 -0.03647 -0.05839 25 4XX -1.12497 -0.42554 0.75035 0.44641 1.00282 26 4YY -0.99224 -0.60424 0.59778 0.35785 1.16254 27 4ZZ -1.08017 -0.55318 0.67230 0.29697 0.90421 28 4XY -0.00402 -0.05636 -0.08099 -0.12157 -0.10933 29 4XZ -0.00990 -0.00127 0.00351 0.01644 -0.01258 30 4YZ 0.02032 -0.02239 -0.02345 -0.01155 0.02996 31 3 C 1S -0.15424 -0.29764 -0.15022 -0.26763 -0.04993 32 2S 1.08276 1.85280 0.85751 1.52954 0.18194 33 2PX -0.09429 -0.00880 0.16063 0.03694 0.17079 34 2PY 0.06784 -0.04938 -0.06607 -0.14314 -0.07328 35 2PZ 0.00089 -0.01148 0.00393 -0.01663 0.01551 36 3S 0.22230 0.87025 0.68219 1.81963 0.47888 37 3PX 0.00211 -0.00410 -0.24112 0.06700 -0.25750 38 3PY -0.02901 0.03267 0.14487 0.44801 0.17134 39 3PZ 0.01189 0.00614 0.02046 0.08175 -0.02369 40 4XX -0.52891 -1.15413 -0.59309 -1.26208 -0.25502 41 4YY -0.60131 -1.15795 -0.61156 -1.03246 -0.19082 42 4ZZ -0.59618 -1.15499 -0.55077 -1.00191 -0.15761 43 4XY -0.04328 0.03134 0.15124 0.00858 0.14817 44 4XZ 0.00964 -0.00203 0.02212 -0.02881 0.01503 45 4YZ 0.00280 -0.00713 0.03446 -0.01930 -0.00297 46 4 C 1S -0.09182 -0.10198 -0.27309 0.21538 -0.24994 47 2S 0.56275 0.45019 1.48976 -1.14852 1.36345 48 2PX -0.04827 -0.04791 0.01424 -0.08877 0.02109 49 2PY 0.00805 -0.06553 0.01956 -0.02438 -0.06179 50 2PZ -0.00275 -0.02216 -0.01154 -0.00910 0.02084 51 3S 0.30116 0.59238 1.05837 -1.36809 1.65952 52 3PX 0.09426 0.02885 0.00747 0.27254 0.00209 53 3PY -0.08626 0.16052 -0.09274 0.05034 0.12195 54 3PZ -0.07184 0.04363 0.03896 -0.06535 -0.01082 55 4XX -0.31970 -0.24234 -1.00337 0.93026 -0.91209 56 4YY -0.31004 -0.37257 -0.91112 0.77930 -1.07318 57 4ZZ -0.35849 -0.38354 -1.05724 0.78602 -0.94061 58 4XY 0.04584 0.07324 0.03003 0.10513 -0.00160 59 4XZ 0.01899 0.03493 0.02542 0.04737 0.00440 60 4YZ -0.00736 0.03446 -0.03374 0.07517 0.06835 61 5 C 1S -0.09182 0.10198 -0.27309 0.21538 0.24994 62 2S 0.56275 -0.45019 1.48976 -1.14852 -1.36345 63 2PX -0.04827 0.04791 0.01424 -0.08877 -0.02109 64 2PY -0.00805 -0.06553 -0.01956 0.02438 -0.06179 65 2PZ 0.00275 -0.02216 0.01154 0.00910 0.02084 66 3S 0.30116 -0.59238 1.05837 -1.36809 -1.65952 67 3PX 0.09426 -0.02885 0.00747 0.27254 -0.00209 68 3PY 0.08626 0.16052 0.09274 -0.05034 0.12195 69 3PZ 0.07184 0.04363 -0.03896 0.06535 -0.01082 70 4XX -0.31970 0.24234 -1.00337 0.93026 0.91209 71 4YY -0.31004 0.37257 -0.91112 0.77930 1.07318 72 4ZZ -0.35849 0.38354 -1.05724 0.78602 0.94061 73 4XY -0.04584 0.07324 -0.03003 -0.10513 -0.00160 74 4XZ -0.01899 0.03493 -0.02542 -0.04737 0.00440 75 4YZ -0.00736 -0.03446 -0.03374 0.07517 -0.06835 76 6 C 1S -0.15424 0.29764 -0.15022 -0.26763 0.04993 77 2S 1.08276 -1.85280 0.85751 1.52954 -0.18194 78 2PX -0.09429 0.00880 0.16063 0.03694 -0.17079 79 2PY -0.06784 -0.04938 0.06607 0.14314 -0.07328 80 2PZ -0.00089 -0.01148 -0.00393 0.01663 0.01551 81 3S 0.22230 -0.87026 0.68219 1.81963 -0.47888 82 3PX 0.00211 0.00410 -0.24112 0.06700 0.25750 83 3PY 0.02901 0.03267 -0.14487 -0.44801 0.17134 84 3PZ -0.01189 0.00614 -0.02046 -0.08175 -0.02369 85 4XX -0.52891 1.15413 -0.59309 -1.26208 0.25502 86 4YY -0.60131 1.15795 -0.61156 -1.03246 0.19082 87 4ZZ -0.59618 1.15499 -0.55077 -1.00191 0.15761 88 4XY 0.04328 0.03134 -0.15124 -0.00858 0.14817 89 4XZ -0.00964 -0.00203 -0.02212 0.02881 0.01503 90 4YZ 0.00280 0.00713 0.03446 -0.01930 0.00297 91 7 H 1S 0.12890 -0.05295 -0.06415 -0.03156 0.06773 92 2S -0.24046 0.07153 0.06757 0.04230 -0.14236 93 8 H 1S 0.12890 0.05295 -0.06415 -0.03156 -0.06773 94 2S -0.24046 -0.07153 0.06757 0.04230 0.14236 95 9 H 1S 0.07922 0.12058 0.07728 0.08244 0.02683 96 2S -0.12292 -0.22120 -0.09179 -0.12081 -0.00691 97 10 H 1S 0.06571 0.01927 0.09783 0.00334 0.02178 98 2S -0.09994 -0.17781 -0.32740 0.21302 -0.29340 99 11 H 1S 0.02288 -0.02419 0.08231 -0.04595 -0.02847 100 2S -0.15973 0.08200 -0.26727 0.14748 0.26726 101 12 H 1S 0.07922 -0.12058 0.07728 0.08244 -0.02683 102 2S -0.12292 0.22120 -0.09178 -0.12081 0.00691 103 13 H 1S 0.02288 0.02419 0.08231 -0.04595 0.02847 104 2S -0.15973 -0.08200 -0.26727 0.14748 -0.26726 105 14 H 1S 0.06571 -0.01927 0.09783 0.00334 -0.02178 106 2S -0.09994 0.17781 -0.32740 0.21302 0.29340 106 V Eigenvalues -- 4.60242 1 1 C 1S 0.20181 2 2S -1.09517 3 2PX 0.15666 4 2PY -0.02337 5 2PZ -0.01228 6 3S -2.08013 7 3PX -0.55752 8 3PY 0.36124 9 3PZ 0.08319 10 4XX 0.86512 11 4YY 1.01231 12 4ZZ 0.71546 13 4XY 0.14876 14 4XZ 0.00524 15 4YZ 0.04613 16 2 C 1S -0.20181 17 2S 1.09517 18 2PX -0.15666 19 2PY -0.02337 20 2PZ -0.01228 21 3S 2.08013 22 3PX 0.55752 23 3PY 0.36124 24 3PZ 0.08319 25 4XX -0.86512 26 4YY -1.01231 27 4ZZ -0.71546 28 4XY 0.14876 29 4XZ 0.00524 30 4YZ -0.04613 31 3 C 1S 0.16089 32 2S -0.92108 33 2PX -0.09238 34 2PY 0.11559 35 2PZ 0.00896 36 3S -1.89205 37 3PX -0.06217 38 3PY -0.49221 39 3PZ -0.07187 40 4XX 0.91519 41 4YY 0.65584 42 4ZZ 0.57211 43 4XY -0.01871 44 4XZ 0.06603 45 4YZ -0.00214 46 4 C 1S -0.24732 47 2S 1.28129 48 2PX 0.05883 49 2PY -0.01889 50 2PZ 0.04634 51 3S 2.45932 52 3PX -0.23203 53 3PY 0.19084 54 3PZ -0.16297 55 4XX -0.99266 56 4YY -1.08152 57 4ZZ -0.87873 58 4XY -0.08129 59 4XZ -0.01537 60 4YZ 0.03348 61 5 C 1S 0.24732 62 2S -1.28129 63 2PX -0.05883 64 2PY -0.01889 65 2PZ 0.04634 66 3S -2.45932 67 3PX 0.23203 68 3PY 0.19084 69 3PZ -0.16296 70 4XX 0.99266 71 4YY 1.08152 72 4ZZ 0.87873 73 4XY -0.08129 74 4XZ -0.01537 75 4YZ -0.03348 76 6 C 1S -0.16089 77 2S 0.92108 78 2PX 0.09238 79 2PY 0.11559 80 2PZ 0.00896 81 3S 1.89205 82 3PX 0.06217 83 3PY -0.49221 84 3PZ -0.07187 85 4XX -0.91519 86 4YY -0.65584 87 4ZZ -0.57211 88 4XY -0.01871 89 4XZ 0.06603 90 4YZ 0.00214 91 7 H 1S -0.06611 92 2S 0.04924 93 8 H 1S 0.06611 94 2S -0.04924 95 9 H 1S -0.03558 96 2S 0.08995 97 10 H 1S -0.03138 98 2S -0.22426 99 11 H 1S 0.00601 100 2S 0.30359 101 12 H 1S 0.03558 102 2S -0.08995 103 13 H 1S -0.00601 104 2S -0.30359 105 14 H 1S 0.03138 106 2S 0.22426 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05262 2 2S -0.06340 0.32805 3 2PX -0.00157 0.00759 0.42456 4 2PY -0.00385 0.00258 0.00644 0.40688 5 2PZ 0.00006 -0.00097 -0.01072 0.00625 0.33770 6 3S -0.15761 0.24441 -0.03499 -0.01795 -0.00653 7 3PX 0.01090 -0.03469 0.10897 -0.00553 0.00531 8 3PY 0.00081 0.00411 0.00593 0.13534 -0.01201 9 3PZ -0.00068 0.00359 0.01111 -0.01574 0.22773 10 4XX -0.01972 0.00166 -0.00647 0.01472 0.00496 11 4YY -0.01713 -0.00341 -0.00229 -0.01425 -0.00272 12 4ZZ -0.01161 -0.01540 0.00000 -0.00059 -0.00118 13 4XY 0.00177 -0.00267 0.01800 -0.00039 -0.00244 14 4XZ 0.00125 -0.00248 0.00451 -0.00328 0.00961 15 4YZ -0.00113 0.00235 -0.00152 -0.00292 0.00395 16 2 C 1S 0.01445 -0.02794 -0.00085 0.07194 0.00987 17 2S -0.02794 0.04797 -0.00442 -0.15034 -0.02096 18 2PX -0.00085 -0.00442 0.00647 0.00269 0.00001 19 2PY -0.07194 0.15034 -0.00269 -0.30683 -0.05567 20 2PZ -0.00987 0.02096 -0.00001 -0.05567 0.08358 21 3S -0.00431 0.03199 0.05723 -0.13083 -0.00626 22 3PX -0.00510 0.01686 0.04668 0.02421 0.00718 23 3PY -0.01247 0.03844 -0.00400 -0.09798 -0.01775 24 3PZ -0.00179 0.00618 0.00484 -0.01720 0.04037 25 4XX 0.00273 -0.00656 0.00021 0.01116 0.00169 26 4YY -0.00727 0.01273 0.00088 -0.00681 -0.00399 27 4ZZ 0.00161 -0.00371 -0.00091 0.00485 0.00341 28 4XY 0.00027 0.00001 0.01198 -0.00039 -0.00010 29 4XZ 0.00025 -0.00034 0.00226 0.00057 -0.00018 30 4YZ -0.00147 0.00264 0.00027 -0.00391 0.01128 31 3 C 1S -0.00342 0.00873 0.00579 -0.01435 -0.00023 32 2S 0.00763 -0.01916 -0.01176 0.03767 0.00249 33 2PX -0.00762 0.02418 0.01416 -0.02909 -0.00765 34 2PY 0.01187 -0.03047 -0.00938 0.04024 0.00852 35 2PZ 0.00007 0.00099 0.00698 0.00571 -0.02426 36 3S 0.00649 -0.02469 -0.07731 0.02185 -0.03257 37 3PX -0.00617 0.01515 0.03012 -0.02519 -0.00661 38 3PY 0.00347 -0.01356 -0.02537 -0.00753 -0.01432 39 3PZ -0.00031 0.00129 0.00438 0.00206 -0.04311 40 4XX 0.00135 -0.00261 0.00042 0.00511 0.00085 41 4YY -0.00181 0.00416 0.00057 -0.01029 -0.00239 42 4ZZ -0.00012 0.00035 0.00015 0.00027 0.00079 43 4XY 0.00101 -0.00188 -0.00073 0.00637 -0.00050 44 4XZ 0.00030 -0.00066 -0.00014 0.00187 -0.00211 45 4YZ -0.00018 0.00047 0.00025 -0.00126 0.00256 46 4 C 1S -0.00323 0.00592 0.00623 -0.00650 0.00562 47 2S 0.00580 -0.01250 -0.01530 0.01319 -0.01834 48 2PX -0.00853 0.01652 0.00873 -0.03228 0.00147 49 2PY 0.00351 -0.00843 -0.02534 -0.01534 -0.02652 50 2PZ -0.00307 0.00419 0.00375 -0.00494 -0.00477 51 3S 0.01567 -0.02470 -0.02019 0.04172 -0.00723 52 3PX -0.00531 0.00750 -0.01045 -0.02385 -0.03892 53 3PY 0.00237 -0.00381 -0.00806 -0.01453 -0.00436 54 3PZ -0.00334 0.00503 0.00958 -0.00276 -0.00817 55 4XX 0.00001 -0.00031 0.00090 0.00205 0.00017 56 4YY -0.00012 0.00027 -0.00110 -0.00151 -0.00126 57 4ZZ -0.00020 0.00012 -0.00042 -0.00054 0.00117 58 4XY -0.00007 0.00054 0.00064 0.00175 -0.00222 59 4XZ 0.00031 -0.00062 -0.00081 0.00055 -0.00016 60 4YZ -0.00023 0.00038 0.00046 -0.00003 0.00082 61 5 C 1S -0.00312 0.00694 0.01295 0.00056 -0.00009 62 2S 0.00807 -0.01698 -0.03212 -0.00486 0.00284 63 2PX -0.01532 0.03965 0.05300 0.01309 -0.00944 64 2PY 0.00184 -0.00545 -0.01040 0.00431 0.00723 65 2PZ 0.00171 -0.00612 -0.01356 0.00377 -0.03870 66 3S 0.00355 -0.01731 -0.06518 0.02791 -0.01814 67 3PX -0.00827 0.02321 0.04467 -0.00747 0.01081 68 3PY 0.00376 -0.00724 -0.02430 0.00638 0.01525 69 3PZ 0.00054 -0.00400 -0.01846 0.00312 -0.02332 70 4XX -0.00158 0.00331 0.00805 0.00401 -0.00477 71 4YY 0.00117 -0.00222 -0.00467 -0.00137 -0.00311 72 4ZZ 0.00005 0.00021 0.00041 -0.00110 0.00834 73 4XY -0.00073 0.00191 0.00294 0.00151 0.00033 74 4XZ -0.00010 0.00037 -0.00152 0.00125 -0.01040 75 4YZ 0.00011 -0.00005 0.00034 -0.00055 0.00398 76 6 C 1S 0.01991 -0.03985 -0.07471 -0.04258 0.00069 77 2S -0.03902 0.06849 0.14724 0.08875 -0.00287 78 2PX 0.07174 -0.14814 -0.21568 -0.15743 0.04370 79 2PY 0.04597 -0.09096 -0.15592 -0.06064 -0.03085 80 2PZ -0.00326 0.00738 0.04224 -0.03242 0.29778 81 3S -0.00924 0.04333 0.14923 0.05122 0.02063 82 3PX 0.01383 -0.03584 -0.06005 -0.06641 0.03069 83 3PY 0.01021 -0.03323 -0.05567 0.00026 -0.02949 84 3PZ -0.00081 0.00113 0.02625 -0.02236 0.20963 85 4XX -0.00370 0.00601 -0.00585 0.00913 -0.00099 86 4YY 0.00117 -0.00317 -0.00023 -0.01258 -0.00047 87 4ZZ 0.00233 -0.00500 -0.00660 -0.00319 0.00162 88 4XY -0.00470 0.00962 0.01130 -0.00102 -0.00077 89 4XZ 0.00011 -0.00002 0.00023 0.00032 -0.01314 90 4YZ 0.00034 -0.00074 -0.00103 -0.00051 -0.00648 91 7 H 1S -0.06026 0.11402 -0.23380 0.12084 0.04076 92 2S -0.01289 0.02512 -0.21647 0.11012 0.03573 93 8 H 1S 0.01219 -0.02570 0.02142 0.04604 0.00519 94 2S 0.01350 -0.02432 0.04933 0.08760 0.01469 95 9 H 1S -0.00825 0.01923 0.00130 -0.03773 -0.00727 96 2S -0.01144 0.02583 0.00371 -0.07435 -0.01539 97 10 H 1S -0.00061 -0.00048 -0.00200 -0.00278 0.00018 98 2S -0.00141 0.00191 0.00019 -0.01170 0.03285 99 11 H 1S -0.00639 0.01583 0.02041 0.01738 -0.02841 100 2S -0.00833 0.02029 0.03997 0.02453 -0.04718 101 12 H 1S 0.01331 -0.02852 -0.02533 -0.03611 -0.00419 102 2S 0.01552 -0.02877 -0.04059 -0.07969 -0.00808 103 13 H 1S -0.00143 0.00247 0.00444 -0.00378 0.00777 104 2S -0.00243 0.00411 0.01123 -0.00753 0.03130 105 14 H 1S -0.00026 0.00273 0.00654 -0.00631 0.05322 106 2S -0.00121 0.00415 0.01246 -0.01286 0.07788 6 7 8 9 10 6 3S 0.21736 7 3PX -0.02858 0.03994 8 3PY -0.00876 -0.00088 0.05167 9 3PZ -0.00327 0.00776 -0.01432 0.15737 10 4XX 0.00280 -0.00191 0.00355 0.00225 0.00132 11 4YY -0.00204 0.00040 -0.00359 -0.00135 -0.00071 12 4ZZ -0.01051 0.00143 -0.00030 -0.00075 -0.00002 13 4XY -0.00606 0.00356 0.00021 -0.00071 -0.00050 14 4XZ -0.00266 0.00158 -0.00132 0.00698 -0.00016 15 4YZ 0.00244 -0.00005 -0.00117 0.00356 0.00000 16 2 C 1S -0.00431 -0.00510 0.01247 0.00179 0.00273 17 2S 0.03199 0.01686 -0.03844 -0.00618 -0.00656 18 2PX 0.05723 0.04668 0.00400 -0.00484 0.00021 19 2PY 0.13083 -0.02421 -0.09798 -0.01720 -0.01116 20 2PZ 0.00626 -0.00718 -0.01775 0.04037 -0.00169 21 3S 0.00316 0.02457 -0.02700 0.00697 -0.00836 22 3PX 0.02457 0.01907 0.00903 0.00543 0.00044 23 3PY 0.02700 -0.00903 -0.02746 -0.00409 -0.00454 24 3PZ -0.00697 -0.00543 -0.00409 0.01500 -0.00079 25 4XX -0.00836 0.00044 0.00454 0.00079 0.00038 26 4YY 0.01119 -0.00208 -0.00295 -0.00229 -0.00017 27 4ZZ -0.00231 -0.00071 0.00101 0.00197 0.00025 28 4XY -0.00450 0.00164 0.00040 0.00085 -0.00019 29 4XZ -0.00192 0.00014 0.00061 -0.00062 -0.00008 30 4YZ 0.00202 0.00022 -0.00183 0.00834 0.00004 31 3 C 1S -0.00020 -0.00647 -0.00592 0.00228 -0.00020 32 2S -0.00607 0.01063 0.01667 -0.00375 0.00087 33 2PX -0.03172 -0.03691 0.00137 0.00429 -0.00132 34 2PY -0.04678 0.02923 0.04387 0.00471 0.00096 35 2PZ -0.02351 -0.01046 0.01127 -0.03395 -0.00141 36 3S 0.00395 -0.00582 0.01089 -0.02887 0.00069 37 3PX -0.00203 -0.00390 -0.00299 0.00118 -0.00160 38 3PY -0.00973 0.00583 0.00571 -0.00927 0.00006 39 3PZ -0.01257 -0.00801 0.00683 -0.04233 -0.00142 40 4XX -0.00417 0.00068 0.00277 0.00029 0.00016 41 4YY 0.00515 -0.00129 -0.00496 -0.00115 -0.00035 42 4ZZ -0.00008 -0.00053 -0.00006 0.00084 0.00002 43 4XY -0.00439 -0.00213 0.00218 -0.00061 0.00024 44 4XZ -0.00016 0.00033 0.00064 -0.00066 0.00005 45 4YZ 0.00017 -0.00030 -0.00064 0.00146 -0.00004 46 4 C 1S 0.01625 0.00585 -0.00551 0.00437 -0.00021 47 2S -0.02530 -0.00986 0.00837 -0.01387 0.00007 48 2PX 0.06699 0.01636 -0.02695 0.00105 -0.00095 49 2PY -0.01199 -0.00982 -0.01483 -0.02341 -0.00133 50 2PZ 0.02932 0.00983 -0.01312 0.00249 -0.00037 51 3S -0.05045 -0.01299 0.02137 -0.00866 0.00059 52 3PX 0.03750 0.00516 -0.01491 -0.02664 -0.00094 53 3PY -0.00386 -0.00138 -0.00782 -0.00567 -0.00148 54 3PZ 0.01886 0.00754 -0.00652 -0.00241 -0.00008 55 4XX -0.00015 0.00127 0.00182 -0.00036 0.00005 56 4YY 0.00024 -0.00129 -0.00108 -0.00138 0.00007 57 4ZZ 0.00176 0.00041 -0.00101 0.00182 -0.00007 58 4XY -0.00150 -0.00093 0.00185 -0.00151 -0.00031 59 4XZ -0.00064 0.00008 0.00007 0.00050 0.00008 60 4YZ 0.00152 0.00060 -0.00007 0.00055 0.00009 61 5 C 1S 0.00241 0.00391 0.00481 0.00126 -0.00177 62 2S -0.01272 -0.01215 -0.00632 -0.00094 0.00368 63 2PX 0.02977 0.00987 0.03815 -0.00358 -0.01074 64 2PY 0.02899 0.01273 0.00340 0.00551 0.00368 65 2PZ 0.02039 0.00659 -0.00508 -0.04352 0.00265 66 3S -0.00576 -0.02196 0.00021 -0.01885 0.00611 67 3PX 0.01024 0.00654 0.01323 0.00856 -0.00569 68 3PY 0.00753 0.00089 0.00392 0.00936 0.00212 69 3PZ 0.00979 -0.00135 -0.00323 -0.02404 0.00153 70 4XX 0.00338 0.00230 0.00126 -0.00357 0.00025 71 4YY -0.00237 -0.00123 -0.00002 -0.00269 -0.00020 72 4ZZ -0.00059 -0.00019 -0.00022 0.00688 -0.00024 73 4XY 0.00058 0.00036 0.00232 0.00036 -0.00032 74 4XZ 0.00146 -0.00042 0.00152 -0.00757 -0.00026 75 4YZ 0.00044 0.00055 0.00015 0.00267 0.00007 76 6 C 1S -0.00135 -0.00851 -0.00856 -0.00148 -0.00319 77 2S 0.02397 0.03060 0.01890 -0.00015 0.00558 78 2PX -0.07064 -0.02929 -0.07640 0.02368 0.00506 79 2PY -0.07894 -0.03157 -0.00096 -0.02261 -0.00958 80 2PZ -0.00132 0.02030 -0.01927 0.20965 0.00047 81 3S -0.00469 0.02518 0.00666 0.01725 0.00296 82 3PX -0.00816 -0.00372 -0.03009 0.01978 0.00134 83 3PY -0.02299 -0.00786 0.00468 -0.02194 -0.00183 84 3PZ -0.00196 0.01441 -0.01559 0.14955 0.00130 85 4XX 0.00640 -0.00211 0.00302 -0.00156 0.00069 86 4YY -0.00414 0.00012 -0.00363 0.00034 -0.00084 87 4ZZ -0.00258 -0.00121 -0.00085 0.00117 -0.00017 88 4XY 0.00664 0.00200 0.00068 0.00034 -0.00044 89 4XZ 0.00043 -0.00011 0.00088 -0.00928 -0.00027 90 4YZ -0.00074 -0.00041 0.00000 -0.00420 -0.00008 91 7 H 1S 0.10896 -0.07108 0.03556 0.01230 0.01057 92 2S 0.04449 -0.05204 0.02953 0.00851 0.01016 93 8 H 1S -0.06653 -0.00552 0.01937 0.00575 0.00083 94 2S -0.06811 -0.00346 0.03277 0.01100 0.00235 95 9 H 1S 0.03658 -0.01368 -0.03130 -0.00400 -0.00119 96 2S 0.04027 -0.01360 -0.04315 -0.00719 -0.00241 97 10 H 1S 0.01589 0.00522 -0.00895 0.00627 -0.00027 98 2S 0.01806 0.00668 -0.01319 0.03187 -0.00029 99 11 H 1S 0.02577 0.00796 0.02200 -0.02343 -0.00206 100 2S 0.02489 0.01330 0.02578 -0.03402 -0.00259 101 12 H 1S -0.04136 -0.00429 -0.00465 -0.00052 -0.00535 102 2S -0.03599 -0.00937 -0.01680 -0.00171 -0.00749 103 13 H 1S 0.01946 0.00735 -0.00253 0.00311 0.00081 104 2S 0.02354 0.01237 -0.00596 0.01807 0.00152 105 14 H 1S -0.01284 -0.00511 0.00143 0.04802 -0.00124 106 2S -0.00763 0.00010 -0.00341 0.06672 -0.00173 11 12 13 14 15 11 4YY 0.00129 12 4ZZ 0.00025 0.00088 13 4XY 0.00015 0.00016 0.00134 14 4XZ 0.00008 0.00011 0.00026 0.00045 15 4YZ -0.00001 -0.00003 -0.00013 0.00023 0.00063 16 2 C 1S -0.00727 0.00161 -0.00027 -0.00025 -0.00147 17 2S 0.01273 -0.00371 -0.00001 0.00034 0.00264 18 2PX 0.00088 -0.00091 -0.01198 -0.00226 0.00027 19 2PY 0.00681 -0.00485 -0.00039 0.00057 0.00391 20 2PZ 0.00399 -0.00341 -0.00010 -0.00018 -0.01128 21 3S 0.01119 -0.00231 0.00450 0.00192 0.00202 22 3PX -0.00208 -0.00071 -0.00164 -0.00014 0.00022 23 3PY 0.00295 -0.00101 0.00040 0.00061 0.00183 24 3PZ 0.00229 -0.00197 0.00085 -0.00062 -0.00834 25 4XX -0.00017 0.00025 0.00019 0.00008 0.00004 26 4YY -0.00004 -0.00048 0.00003 -0.00016 -0.00001 27 4ZZ -0.00048 0.00024 -0.00004 0.00007 -0.00010 28 4XY -0.00003 0.00004 0.00098 0.00025 0.00004 29 4XZ 0.00016 -0.00007 0.00025 -0.00004 -0.00042 30 4YZ -0.00001 -0.00010 -0.00004 0.00042 0.00049 31 3 C 1S -0.00075 0.00008 0.00188 0.00038 0.00004 32 2S 0.00134 -0.00011 -0.00392 -0.00070 -0.00019 33 2PX -0.00398 0.00093 0.00624 0.00216 0.00170 34 2PY 0.00316 -0.00017 -0.00582 -0.00039 0.00151 35 2PZ 0.00304 -0.00213 0.00214 -0.00313 -0.01308 36 3S 0.00177 0.00062 -0.00646 -0.00203 0.00032 37 3PX -0.00092 0.00020 0.00275 0.00117 0.00141 38 3PY 0.00152 0.00030 -0.00297 -0.00059 0.00120 39 3PZ 0.00249 -0.00148 0.00165 -0.00307 -0.00975 40 4XX 0.00008 0.00004 0.00016 0.00000 -0.00011 41 4YY 0.00009 -0.00010 0.00009 0.00002 0.00008 42 4ZZ -0.00015 0.00005 0.00016 0.00006 0.00006 43 4XY -0.00039 0.00013 0.00028 0.00002 -0.00011 44 4XZ -0.00015 0.00013 -0.00003 0.00006 0.00047 45 4YZ 0.00005 -0.00006 0.00005 0.00006 -0.00020 46 4 C 1S -0.00011 -0.00043 -0.00010 0.00001 0.00021 47 2S 0.00027 0.00045 0.00043 -0.00012 -0.00048 48 2PX 0.00122 -0.00054 -0.00071 -0.00084 0.00005 49 2PY 0.00232 -0.00020 -0.00070 -0.00016 -0.00046 50 2PZ -0.00042 0.00036 -0.00061 0.00056 0.00148 51 3S 0.00054 0.00064 0.00157 0.00004 -0.00155 52 3PX 0.00118 -0.00013 -0.00124 -0.00161 -0.00002 53 3PY 0.00193 -0.00018 -0.00043 0.00024 -0.00035 54 3PZ -0.00053 0.00008 -0.00050 0.00004 0.00078 55 4XX 0.00008 -0.00007 -0.00019 -0.00011 -0.00020 56 4YY -0.00008 -0.00002 0.00008 -0.00004 -0.00015 57 4ZZ -0.00002 0.00011 -0.00003 0.00010 0.00037 58 4XY 0.00012 0.00003 0.00019 0.00005 -0.00006 59 4XZ -0.00012 0.00009 -0.00011 0.00009 0.00042 60 4YZ -0.00012 0.00000 -0.00002 0.00008 0.00019 61 5 C 1S 0.00119 -0.00015 0.00086 0.00044 0.00045 62 2S -0.00205 0.00032 -0.00179 -0.00098 -0.00102 63 2PX 0.00546 0.00005 0.00340 0.00245 0.00071 64 2PY -0.00292 0.00037 -0.00209 -0.00052 0.00097 65 2PZ -0.00143 -0.00087 -0.00098 0.00052 -0.00032 66 3S -0.00417 0.00040 -0.00382 -0.00247 -0.00149 67 3PX 0.00317 -0.00045 0.00308 0.00164 -0.00084 68 3PY -0.00128 0.00026 -0.00186 -0.00012 0.00035 69 3PZ -0.00088 -0.00026 -0.00077 -0.00004 -0.00006 70 4XX -0.00035 -0.00019 0.00024 -0.00013 -0.00015 71 4YY 0.00035 0.00006 0.00002 -0.00003 -0.00008 72 4ZZ 0.00009 0.00009 0.00002 0.00023 0.00023 73 4XY -0.00001 0.00001 0.00002 0.00016 0.00012 74 4XZ 0.00015 0.00003 -0.00003 -0.00029 -0.00021 75 4YZ -0.00004 0.00000 -0.00001 0.00015 0.00014 76 6 C 1S 0.00087 0.00220 -0.00491 0.00001 0.00039 77 2S -0.00314 -0.00471 0.00947 -0.00010 -0.00095 78 2PX 0.00209 0.00537 -0.00966 -0.00019 0.00140 79 2PY 0.01417 0.00409 0.00127 0.00049 0.00016 80 2PZ -0.00058 -0.00050 0.00096 0.01131 0.00827 81 3S -0.00202 -0.00328 0.01131 0.00128 -0.00181 82 3PX 0.00116 0.00110 -0.00340 0.00048 0.00101 83 3PY 0.00410 0.00136 -0.00027 -0.00074 0.00008 84 3PZ -0.00137 -0.00001 0.00009 0.00786 0.00677 85 4XX -0.00066 -0.00025 -0.00061 -0.00027 -0.00005 86 4YY 0.00101 0.00012 0.00044 0.00022 0.00007 87 4ZZ 0.00008 0.00031 -0.00042 0.00003 0.00007 88 4XY 0.00007 -0.00035 0.00043 0.00010 0.00010 89 4XZ 0.00017 0.00003 0.00010 -0.00032 -0.00019 90 4YZ 0.00012 0.00005 0.00006 -0.00021 -0.00004 91 7 H 1S -0.00504 -0.00570 -0.01269 -0.00381 0.00136 92 2S -0.00451 -0.00198 -0.01220 -0.00329 0.00083 93 8 H 1S 0.00147 0.00084 0.00773 0.00165 0.00076 94 2S -0.00236 0.00114 0.00795 0.00177 0.00001 95 9 H 1S -0.00086 -0.00009 0.00168 0.00022 0.00005 96 2S 0.00015 -0.00030 0.00204 0.00029 0.00020 97 10 H 1S -0.00026 0.00061 -0.00047 0.00067 0.00217 98 2S -0.00048 0.00076 -0.00064 0.00178 0.00403 99 11 H 1S 0.00012 -0.00017 0.00048 0.00037 -0.00011 100 2S 0.00004 -0.00021 0.00118 0.00009 0.00039 101 12 H 1S 0.00875 0.00072 0.00516 0.00135 0.00041 102 2S 0.00943 0.00122 0.00318 0.00142 0.00057 103 13 H 1S -0.00003 -0.00036 -0.00042 -0.00078 -0.00103 104 2S -0.00045 -0.00075 -0.00109 -0.00035 -0.00125 105 14 H 1S 0.00043 0.00069 0.00028 0.00065 0.00097 106 2S 0.00056 0.00081 0.00051 0.00222 0.00307 16 17 18 19 20 16 2 C 1S 2.05262 17 2S -0.06340 0.32805 18 2PX -0.00157 0.00759 0.42456 19 2PY 0.00385 -0.00258 -0.00644 0.40688 20 2PZ -0.00006 0.00097 0.01072 0.00625 0.33770 21 3S -0.15761 0.24441 -0.03499 0.01795 0.00653 22 3PX 0.01090 -0.03469 0.10897 0.00553 -0.00531 23 3PY -0.00081 -0.00411 -0.00593 0.13534 -0.01201 24 3PZ 0.00068 -0.00359 -0.01111 -0.01574 0.22773 25 4XX -0.01972 0.00166 -0.00647 -0.01472 -0.00496 26 4YY -0.01713 -0.00341 -0.00229 0.01425 0.00272 27 4ZZ -0.01161 -0.01540 0.00000 0.00059 0.00118 28 4XY -0.00177 0.00267 -0.01800 -0.00039 -0.00244 29 4XZ -0.00125 0.00248 -0.00451 -0.00328 0.00961 30 4YZ -0.00113 0.00235 -0.00152 0.00292 -0.00395 31 3 C 1S 0.01991 -0.03985 -0.07471 0.04258 -0.00069 32 2S -0.03902 0.06849 0.14724 -0.08875 0.00287 33 2PX 0.07174 -0.14814 -0.21568 0.15743 -0.04370 34 2PY -0.04597 0.09096 0.15592 -0.06064 -0.03085 35 2PZ 0.00326 -0.00738 -0.04224 -0.03242 0.29778 36 3S -0.00924 0.04333 0.14923 -0.05122 -0.02063 37 3PX 0.01383 -0.03584 -0.06005 0.06641 -0.03069 38 3PY -0.01021 0.03323 0.05567 0.00026 -0.02949 39 3PZ 0.00081 -0.00113 -0.02625 -0.02236 0.20963 40 4XX -0.00370 0.00601 -0.00585 -0.00913 0.00099 41 4YY 0.00117 -0.00317 -0.00023 0.01258 0.00047 42 4ZZ 0.00233 -0.00500 -0.00660 0.00319 -0.00162 43 4XY 0.00470 -0.00962 -0.01130 -0.00102 -0.00077 44 4XZ -0.00011 0.00002 -0.00023 0.00032 -0.01314 45 4YZ 0.00034 -0.00074 -0.00103 0.00051 0.00648 46 4 C 1S -0.00312 0.00694 0.01295 -0.00056 0.00009 47 2S 0.00807 -0.01698 -0.03212 0.00486 -0.00284 48 2PX -0.01532 0.03965 0.05300 -0.01309 0.00944 49 2PY -0.00184 0.00545 0.01040 0.00431 0.00723 50 2PZ -0.00171 0.00612 0.01356 0.00377 -0.03870 51 3S 0.00355 -0.01731 -0.06518 -0.02791 0.01814 52 3PX -0.00827 0.02321 0.04467 0.00747 -0.01081 53 3PY -0.00376 0.00724 0.02430 0.00638 0.01525 54 3PZ -0.00054 0.00400 0.01846 0.00312 -0.02332 55 4XX -0.00158 0.00331 0.00805 -0.00401 0.00477 56 4YY 0.00117 -0.00222 -0.00467 0.00137 0.00311 57 4ZZ 0.00005 0.00021 0.00041 0.00110 -0.00834 58 4XY 0.00073 -0.00191 -0.00294 0.00151 0.00033 59 4XZ 0.00010 -0.00037 0.00152 0.00125 -0.01040 60 4YZ 0.00011 -0.00005 0.00034 0.00055 -0.00398 61 5 C 1S -0.00323 0.00592 0.00623 0.00650 -0.00562 62 2S 0.00580 -0.01250 -0.01530 -0.01319 0.01834 63 2PX -0.00853 0.01652 0.00873 0.03228 -0.00147 64 2PY -0.00351 0.00843 0.02534 -0.01534 -0.02652 65 2PZ 0.00307 -0.00419 -0.00375 -0.00494 -0.00477 66 3S 0.01567 -0.02470 -0.02019 -0.04172 0.00723 67 3PX -0.00531 0.00750 -0.01045 0.02385 0.03892 68 3PY -0.00237 0.00381 0.00806 -0.01453 -0.00436 69 3PZ 0.00334 -0.00503 -0.00958 -0.00276 -0.00817 70 4XX 0.00001 -0.00031 0.00090 -0.00205 -0.00017 71 4YY -0.00012 0.00027 -0.00110 0.00151 0.00126 72 4ZZ -0.00020 0.00012 -0.00042 0.00054 -0.00117 73 4XY 0.00007 -0.00054 -0.00064 0.00175 -0.00222 74 4XZ -0.00031 0.00062 0.00081 0.00055 -0.00016 75 4YZ -0.00023 0.00038 0.00046 0.00003 -0.00082 76 6 C 1S -0.00342 0.00873 0.00579 0.01435 0.00023 77 2S 0.00763 -0.01916 -0.01176 -0.03767 -0.00249 78 2PX -0.00762 0.02418 0.01416 0.02909 0.00765 79 2PY -0.01187 0.03047 0.00938 0.04024 0.00852 80 2PZ -0.00007 -0.00099 -0.00698 0.00571 -0.02426 81 3S 0.00649 -0.02469 -0.07731 -0.02185 0.03257 82 3PX -0.00617 0.01515 0.03012 0.02519 0.00661 83 3PY -0.00347 0.01356 0.02537 -0.00753 -0.01432 84 3PZ 0.00031 -0.00129 -0.00438 0.00206 -0.04311 85 4XX 0.00135 -0.00261 0.00042 -0.00511 -0.00085 86 4YY -0.00181 0.00416 0.00057 0.01029 0.00239 87 4ZZ -0.00012 0.00035 0.00015 -0.00027 -0.00079 88 4XY -0.00101 0.00188 0.00073 0.00637 -0.00050 89 4XZ -0.00030 0.00066 0.00014 0.00187 -0.00211 90 4YZ -0.00018 0.00047 0.00025 0.00126 -0.00256 91 7 H 1S 0.01219 -0.02570 0.02142 -0.04604 -0.00519 92 2S 0.01350 -0.02432 0.04933 -0.08760 -0.01469 93 8 H 1S -0.06026 0.11402 -0.23380 -0.12084 -0.04076 94 2S -0.01289 0.02512 -0.21647 -0.11012 -0.03573 95 9 H 1S 0.01331 -0.02852 -0.02533 0.03611 0.00419 96 2S 0.01552 -0.02877 -0.04059 0.07969 0.00808 97 10 H 1S -0.00026 0.00273 0.00654 0.00631 -0.05322 98 2S -0.00121 0.00415 0.01246 0.01286 -0.07788 99 11 H 1S -0.00143 0.00247 0.00444 0.00378 -0.00777 100 2S -0.00243 0.00411 0.01123 0.00753 -0.03130 101 12 H 1S -0.00825 0.01923 0.00130 0.03773 0.00727 102 2S -0.01144 0.02583 0.00371 0.07435 0.01539 103 13 H 1S -0.00639 0.01583 0.02041 -0.01738 0.02841 104 2S -0.00833 0.02029 0.03997 -0.02453 0.04718 105 14 H 1S -0.00061 -0.00048 -0.00200 0.00278 -0.00018 106 2S -0.00141 0.00191 0.00019 0.01170 -0.03285 21 22 23 24 25 21 3S 0.21736 22 3PX -0.02858 0.03994 23 3PY 0.00876 0.00088 0.05167 24 3PZ 0.00327 -0.00776 -0.01432 0.15737 25 4XX 0.00280 -0.00191 -0.00355 -0.00225 0.00132 26 4YY -0.00204 0.00040 0.00359 0.00135 -0.00071 27 4ZZ -0.01051 0.00143 0.00030 0.00075 -0.00002 28 4XY 0.00606 -0.00356 0.00021 -0.00071 0.00050 29 4XZ 0.00266 -0.00158 -0.00132 0.00698 0.00016 30 4YZ 0.00244 -0.00005 0.00117 -0.00356 0.00000 31 3 C 1S -0.00135 -0.00851 0.00856 0.00148 -0.00319 32 2S 0.02397 0.03060 -0.01890 0.00015 0.00558 33 2PX -0.07064 -0.02929 0.07640 -0.02368 0.00506 34 2PY 0.07894 0.03157 -0.00096 -0.02261 0.00958 35 2PZ 0.00132 -0.02030 -0.01927 0.20965 -0.00047 36 3S -0.00469 0.02518 -0.00666 -0.01725 0.00296 37 3PX -0.00816 -0.00372 0.03009 -0.01978 0.00134 38 3PY 0.02299 0.00786 0.00468 -0.02194 0.00183 39 3PZ 0.00196 -0.01441 -0.01559 0.14955 -0.00130 40 4XX 0.00640 -0.00211 -0.00302 0.00156 0.00069 41 4YY -0.00414 0.00012 0.00363 -0.00034 -0.00084 42 4ZZ -0.00258 -0.00121 0.00085 -0.00117 -0.00017 43 4XY -0.00664 -0.00200 0.00068 0.00034 0.00044 44 4XZ -0.00043 0.00011 0.00088 -0.00928 0.00027 45 4YZ -0.00074 -0.00041 0.00000 0.00420 -0.00008 46 4 C 1S 0.00241 0.00391 -0.00481 -0.00126 -0.00177 47 2S -0.01272 -0.01215 0.00632 0.00094 0.00368 48 2PX 0.02977 0.00987 -0.03815 0.00358 -0.01074 49 2PY -0.02899 -0.01273 0.00340 0.00551 -0.00368 50 2PZ -0.02039 -0.00659 -0.00508 -0.04352 -0.00265 51 3S -0.00576 -0.02196 -0.00021 0.01885 0.00611 52 3PX 0.01024 0.00654 -0.01323 -0.00856 -0.00569 53 3PY -0.00753 -0.00089 0.00392 0.00936 -0.00212 54 3PZ -0.00979 0.00135 -0.00323 -0.02404 -0.00153 55 4XX 0.00338 0.00230 -0.00126 0.00357 0.00025 56 4YY -0.00237 -0.00123 0.00002 0.00269 -0.00020 57 4ZZ -0.00059 -0.00019 0.00022 -0.00688 -0.00024 58 4XY -0.00058 -0.00036 0.00232 0.00036 0.00032 59 4XZ -0.00146 0.00042 0.00152 -0.00757 0.00026 60 4YZ 0.00044 0.00055 -0.00015 -0.00267 0.00007 61 5 C 1S 0.01625 0.00585 0.00551 -0.00437 -0.00021 62 2S -0.02530 -0.00986 -0.00837 0.01387 0.00007 63 2PX 0.06699 0.01636 0.02695 -0.00105 -0.00095 64 2PY 0.01199 0.00982 -0.01483 -0.02341 0.00133 65 2PZ -0.02932 -0.00983 -0.01312 0.00249 0.00037 66 3S -0.05045 -0.01299 -0.02137 0.00866 0.00059 67 3PX 0.03750 0.00516 0.01491 0.02664 -0.00094 68 3PY 0.00386 0.00138 -0.00782 -0.00567 0.00148 69 3PZ -0.01886 -0.00754 -0.00652 -0.00241 0.00008 70 4XX -0.00015 0.00127 -0.00182 0.00036 0.00005 71 4YY 0.00024 -0.00129 0.00108 0.00138 0.00007 72 4ZZ 0.00176 0.00041 0.00101 -0.00182 -0.00007 73 4XY 0.00150 0.00093 0.00185 -0.00151 0.00031 74 4XZ 0.00064 -0.00008 0.00007 0.00050 -0.00008 75 4YZ 0.00152 0.00060 0.00007 -0.00055 0.00009 76 6 C 1S -0.00020 -0.00647 0.00592 -0.00228 -0.00020 77 2S -0.00607 0.01063 -0.01667 0.00375 0.00087 78 2PX -0.03172 -0.03691 -0.00137 -0.00429 -0.00132 79 2PY 0.04678 -0.02923 0.04387 0.00471 -0.00096 80 2PZ 0.02351 0.01046 0.01127 -0.03395 0.00141 81 3S 0.00395 -0.00582 -0.01089 0.02887 0.00069 82 3PX -0.00203 -0.00390 0.00299 -0.00118 -0.00160 83 3PY 0.00973 -0.00583 0.00571 -0.00927 -0.00006 84 3PZ 0.01257 0.00801 0.00683 -0.04233 0.00142 85 4XX -0.00417 0.00068 -0.00277 -0.00029 0.00016 86 4YY 0.00515 -0.00129 0.00496 0.00115 -0.00035 87 4ZZ -0.00008 -0.00053 0.00006 -0.00084 0.00002 88 4XY 0.00439 0.00213 0.00218 -0.00061 -0.00024 89 4XZ 0.00016 -0.00033 0.00064 -0.00066 -0.00005 90 4YZ 0.00017 -0.00030 0.00064 -0.00146 -0.00004 91 7 H 1S -0.06653 -0.00552 -0.01937 -0.00575 0.00083 92 2S -0.06811 -0.00346 -0.03277 -0.01100 0.00235 93 8 H 1S 0.10896 -0.07108 -0.03556 -0.01230 0.01057 94 2S 0.04449 -0.05204 -0.02953 -0.00851 0.01016 95 9 H 1S -0.04136 -0.00429 0.00465 0.00052 -0.00535 96 2S -0.03599 -0.00937 0.01680 0.00171 -0.00749 97 10 H 1S -0.01284 -0.00511 -0.00143 -0.04802 -0.00124 98 2S -0.00763 0.00010 0.00341 -0.06672 -0.00173 99 11 H 1S 0.01946 0.00735 0.00253 -0.00311 0.00081 100 2S 0.02354 0.01237 0.00596 -0.01807 0.00152 101 12 H 1S 0.03658 -0.01368 0.03130 0.00400 -0.00119 102 2S 0.04027 -0.01360 0.04315 0.00719 -0.00241 103 13 H 1S 0.02577 0.00796 -0.02200 0.02343 -0.00206 104 2S 0.02489 0.01330 -0.02578 0.03402 -0.00259 105 14 H 1S 0.01589 0.00522 0.00895 -0.00627 -0.00027 106 2S 0.01806 0.00668 0.01319 -0.03187 -0.00029 26 27 28 29 30 26 4YY 0.00129 27 4ZZ 0.00025 0.00088 28 4XY -0.00015 -0.00016 0.00134 29 4XZ -0.00008 -0.00011 0.00026 0.00045 30 4YZ -0.00001 -0.00003 0.00013 -0.00023 0.00063 31 3 C 1S 0.00087 0.00220 0.00491 -0.00001 0.00039 32 2S -0.00314 -0.00471 -0.00947 0.00010 -0.00095 33 2PX 0.00209 0.00537 0.00966 0.00019 0.00140 34 2PY -0.01417 -0.00409 0.00127 0.00049 -0.00016 35 2PZ 0.00058 0.00050 0.00096 0.01131 -0.00827 36 3S -0.00202 -0.00328 -0.01131 -0.00128 -0.00181 37 3PX 0.00116 0.00110 0.00340 -0.00048 0.00101 38 3PY -0.00410 -0.00136 -0.00027 -0.00074 -0.00008 39 3PZ 0.00137 0.00001 0.00009 0.00786 -0.00677 40 4XX -0.00066 -0.00025 0.00061 0.00027 -0.00005 41 4YY 0.00101 0.00012 -0.00044 -0.00022 0.00007 42 4ZZ 0.00008 0.00031 0.00042 -0.00003 0.00007 43 4XY -0.00007 0.00035 0.00043 0.00010 -0.00010 44 4XZ -0.00017 -0.00003 0.00010 -0.00032 0.00019 45 4YZ 0.00012 0.00005 -0.00006 0.00021 -0.00004 46 4 C 1S 0.00119 -0.00015 -0.00086 -0.00044 0.00045 47 2S -0.00205 0.00032 0.00179 0.00098 -0.00102 48 2PX 0.00546 0.00005 -0.00340 -0.00245 0.00071 49 2PY 0.00292 -0.00037 -0.00209 -0.00052 -0.00097 50 2PZ 0.00143 0.00087 -0.00098 0.00052 0.00032 51 3S -0.00417 0.00040 0.00382 0.00247 -0.00149 52 3PX 0.00317 -0.00045 -0.00308 -0.00164 -0.00084 53 3PY 0.00128 -0.00026 -0.00186 -0.00012 -0.00035 54 3PZ 0.00088 0.00026 -0.00077 -0.00004 0.00006 55 4XX -0.00035 -0.00019 -0.00024 0.00013 -0.00015 56 4YY 0.00035 0.00006 -0.00002 0.00003 -0.00008 57 4ZZ 0.00009 0.00009 -0.00002 -0.00023 0.00023 58 4XY 0.00001 -0.00001 0.00002 0.00016 -0.00012 59 4XZ -0.00015 -0.00003 -0.00003 -0.00029 0.00021 60 4YZ -0.00004 0.00000 0.00001 -0.00015 0.00014 61 5 C 1S -0.00011 -0.00043 0.00010 -0.00001 0.00021 62 2S 0.00027 0.00045 -0.00043 0.00012 -0.00048 63 2PX 0.00122 -0.00054 0.00071 0.00084 0.00005 64 2PY -0.00232 0.00020 -0.00070 -0.00016 0.00046 65 2PZ 0.00042 -0.00036 -0.00061 0.00056 -0.00148 66 3S 0.00054 0.00064 -0.00157 -0.00004 -0.00155 67 3PX 0.00118 -0.00013 0.00124 0.00161 -0.00002 68 3PY -0.00193 0.00018 -0.00043 0.00024 0.00035 69 3PZ 0.00053 -0.00008 -0.00050 0.00004 -0.00078 70 4XX 0.00008 -0.00007 0.00019 0.00011 -0.00020 71 4YY -0.00008 -0.00002 -0.00008 0.00004 -0.00015 72 4ZZ -0.00002 0.00011 0.00003 -0.00010 0.00037 73 4XY -0.00012 -0.00003 0.00019 0.00005 0.00006 74 4XZ 0.00012 -0.00009 -0.00011 0.00009 -0.00042 75 4YZ -0.00012 0.00000 0.00002 -0.00008 0.00019 76 6 C 1S -0.00075 0.00008 -0.00188 -0.00038 0.00004 77 2S 0.00134 -0.00011 0.00392 0.00070 -0.00019 78 2PX -0.00398 0.00093 -0.00624 -0.00216 0.00170 79 2PY -0.00316 0.00017 -0.00582 -0.00039 -0.00151 80 2PZ -0.00304 0.00213 0.00214 -0.00313 0.01308 81 3S 0.00177 0.00062 0.00646 0.00203 0.00032 82 3PX -0.00092 0.00020 -0.00275 -0.00117 0.00141 83 3PY -0.00152 -0.00030 -0.00297 -0.00059 -0.00120 84 3PZ -0.00249 0.00148 0.00165 -0.00307 0.00975 85 4XX 0.00008 0.00004 -0.00016 0.00000 -0.00011 86 4YY 0.00009 -0.00010 -0.00009 -0.00002 0.00008 87 4ZZ -0.00015 0.00005 -0.00016 -0.00006 0.00006 88 4XY 0.00039 -0.00013 0.00028 0.00002 0.00011 89 4XZ 0.00015 -0.00013 -0.00003 0.00006 -0.00047 90 4YZ 0.00005 -0.00006 -0.00005 -0.00006 -0.00020 91 7 H 1S 0.00147 0.00084 -0.00773 -0.00165 0.00076 92 2S -0.00236 0.00114 -0.00795 -0.00177 0.00001 93 8 H 1S -0.00504 -0.00570 0.01269 0.00381 0.00136 94 2S -0.00451 -0.00198 0.01220 0.00329 0.00083 95 9 H 1S 0.00875 0.00072 -0.00516 -0.00135 0.00041 96 2S 0.00943 0.00122 -0.00318 -0.00142 0.00057 97 10 H 1S 0.00043 0.00069 -0.00028 -0.00065 0.00097 98 2S 0.00056 0.00081 -0.00051 -0.00222 0.00307 99 11 H 1S -0.00003 -0.00036 0.00042 0.00078 -0.00103 100 2S -0.00045 -0.00075 0.00109 0.00035 -0.00125 101 12 H 1S -0.00086 -0.00009 -0.00168 -0.00022 0.00005 102 2S 0.00015 -0.00030 -0.00204 -0.00029 0.00020 103 13 H 1S 0.00012 -0.00017 -0.00048 -0.00037 -0.00011 104 2S 0.00004 -0.00021 -0.00118 -0.00009 0.00039 105 14 H 1S -0.00026 0.00061 0.00047 -0.00067 0.00217 106 2S -0.00048 0.00076 0.00064 -0.00178 0.00403 31 32 33 34 35 31 3 C 1S 2.05313 32 2S -0.06409 0.32777 33 2PX 0.00430 -0.00281 0.41172 34 2PY 0.00009 0.00464 -0.01376 0.41497 35 2PZ 0.00048 0.00197 0.00968 0.00841 0.33537 36 3S -0.16576 0.26498 -0.01310 -0.00064 -0.01553 37 3PX -0.00465 0.01233 0.13751 -0.00682 -0.01664 38 3PY 0.00397 -0.01899 -0.01665 0.13220 -0.01652 39 3PZ 0.00022 -0.00076 -0.01350 -0.01467 0.23472 40 4XX -0.01632 -0.00455 0.00067 0.01249 0.00392 41 4YY -0.02057 0.00309 0.00098 -0.02052 -0.00368 42 4ZZ -0.01143 -0.01566 0.00143 0.00059 -0.00061 43 4XY 0.00033 -0.00101 0.01511 -0.00183 0.00264 44 4XZ -0.00080 0.00160 0.00404 0.00285 -0.00993 45 4YZ -0.00115 0.00234 0.00122 -0.00333 0.00617 46 4 C 1S 0.01221 -0.02327 -0.05466 -0.03102 -0.01533 47 2S -0.02211 0.03842 0.11187 0.05945 0.03008 48 2PX 0.06186 -0.12891 -0.23806 -0.12413 -0.05894 49 2PY 0.03123 -0.06705 -0.12849 -0.05790 -0.01739 50 2PZ 0.01575 -0.03598 -0.06584 -0.03735 0.02127 51 3S -0.00351 0.01922 0.12235 0.09017 0.06168 52 3PX 0.01683 -0.04543 -0.11636 -0.05906 -0.03345 53 3PY 0.00646 -0.01669 -0.06469 -0.02153 -0.00187 54 3PZ 0.00376 -0.01163 -0.03640 -0.01681 0.00352 55 4XX -0.00476 0.00855 -0.00027 0.00905 0.00418 56 4YY 0.00012 -0.00120 -0.00038 -0.00963 0.00067 57 4ZZ 0.00237 -0.00540 -0.00515 -0.00313 -0.00622 58 4XY -0.00460 0.00878 0.01002 -0.00131 0.00389 59 4XZ -0.00199 0.00363 0.00393 0.00292 -0.00848 60 4YZ -0.00111 0.00209 0.00326 0.00049 -0.00451 61 5 C 1S -0.00223 0.00477 0.00629 0.00839 -0.00179 62 2S 0.00524 -0.01255 -0.01582 -0.02148 0.00827 63 2PX -0.00543 0.01384 0.01925 0.00873 0.00800 64 2PY -0.01137 0.02859 0.02525 0.03580 0.00247 65 2PZ -0.00064 0.00217 -0.00292 -0.00504 0.00302 66 3S 0.00176 -0.00521 -0.02945 -0.04226 0.00725 67 3PX -0.00091 0.00218 0.01752 -0.00749 0.03613 68 3PY -0.00802 0.01687 0.02037 0.03258 0.01053 69 3PZ -0.00109 0.00005 -0.00087 -0.01524 -0.00391 70 4XX -0.00031 0.00084 0.00008 0.00034 0.00224 71 4YY -0.00063 0.00112 0.00329 0.00230 0.00137 72 4ZZ 0.00050 -0.00126 -0.00095 -0.00174 -0.00266 73 4XY -0.00163 0.00368 0.00784 0.00525 -0.00002 74 4XZ -0.00019 0.00054 -0.00088 -0.00020 0.00331 75 4YZ -0.00056 0.00134 0.00213 0.00168 -0.00282 76 6 C 1S -0.00299 0.00560 0.00078 0.00777 -0.00182 77 2S 0.00560 -0.01023 -0.00425 -0.01543 0.00306 78 2PX 0.00078 -0.00425 -0.02386 -0.00017 -0.02713 79 2PY -0.00777 0.01543 0.00017 0.02183 0.01045 80 2PZ 0.00182 -0.00306 0.02713 0.01045 -0.12467 81 3S 0.01823 -0.03409 0.03212 -0.05497 0.03104 82 3PX 0.00022 -0.00105 -0.01907 0.00876 -0.01825 83 3PY -0.00691 0.01377 -0.02561 0.01458 -0.00747 84 3PZ 0.00146 -0.00240 0.02180 0.01042 -0.11228 85 4XX -0.00036 0.00114 -0.00039 0.00087 0.00093 86 4YY 0.00020 -0.00073 0.00104 -0.00047 -0.00014 87 4ZZ -0.00016 0.00026 -0.00041 0.00020 -0.00113 88 4XY 0.00017 -0.00025 0.00259 -0.00041 -0.00044 89 4XZ -0.00014 0.00032 0.00029 -0.00010 0.00205 90 4YZ 0.00002 -0.00015 -0.00013 -0.00014 -0.00085 91 7 H 1S -0.00777 0.01764 -0.02472 0.01921 -0.01137 92 2S -0.01286 0.02767 -0.05243 0.04469 -0.01792 93 8 H 1S 0.01347 -0.02786 0.04295 -0.00577 0.00633 94 2S 0.01784 -0.03186 0.09839 -0.00530 0.01382 95 9 H 1S -0.06055 0.11521 0.00269 -0.26311 -0.02968 96 2S -0.01403 0.02925 -0.00747 -0.23786 -0.02770 97 10 H 1S 0.00788 -0.02238 -0.02390 -0.01105 -0.01334 98 2S 0.01329 -0.02883 -0.03732 -0.02392 -0.06124 99 11 H 1S -0.00795 0.01945 0.02636 0.01782 0.01345 100 2S -0.01033 0.02618 0.04133 0.03839 -0.00062 101 12 H 1S -0.00078 0.00090 0.00309 0.00271 -0.00153 102 2S -0.00019 -0.00139 0.01250 0.00026 0.00168 103 13 H 1S 0.00852 -0.01904 -0.03485 0.00198 -0.00408 104 2S 0.01046 -0.02028 -0.06580 0.00120 0.00348 105 14 H 1S 0.00241 -0.00619 -0.00207 -0.00547 -0.01334 106 2S 0.00283 -0.00767 0.00241 -0.00561 -0.05026 36 37 38 39 40 36 3S 0.24458 37 3PX 0.00580 0.05309 38 3PY -0.00848 -0.00658 0.04866 39 3PZ -0.00949 -0.01767 -0.01653 0.16998 40 4XX -0.00511 -0.00031 0.00359 0.00213 0.00136 41 4YY 0.00498 0.00087 -0.00604 -0.00128 -0.00102 42 4ZZ -0.01153 -0.00017 0.00113 -0.00076 0.00031 43 4XY -0.00153 0.00385 -0.00137 0.00123 0.00010 44 4XZ 0.00220 0.00181 0.00159 -0.00784 -0.00003 45 4YZ 0.00146 0.00008 -0.00163 0.00404 -0.00012 46 4 C 1S 0.00441 -0.00497 -0.00340 -0.00422 -0.00456 47 2S 0.01057 0.02098 0.01584 0.01117 0.00744 48 2PX -0.11143 -0.07624 -0.02075 -0.01866 0.00281 49 2PY -0.03695 -0.06067 -0.00825 0.00401 -0.00845 50 2PZ -0.01167 -0.02814 0.00128 -0.00353 -0.00408 51 3S -0.01029 0.01936 0.02170 0.03076 0.00937 52 3PX -0.03076 -0.03663 -0.00635 -0.00991 0.00038 53 3PY -0.00531 -0.02813 -0.00346 0.00574 -0.00413 54 3PZ -0.00163 -0.01346 0.00110 -0.00522 -0.00198 55 4XX 0.00620 0.00080 0.00186 0.00293 0.00045 56 4YY -0.00041 -0.00008 -0.00318 0.00184 -0.00040 57 4ZZ -0.00361 -0.00212 0.00021 -0.00543 -0.00020 58 4XY 0.00835 0.00392 -0.00164 0.00218 -0.00046 59 4XZ 0.00426 0.00164 0.00133 -0.00682 -0.00034 60 4YZ 0.00158 0.00211 0.00031 -0.00332 0.00022 61 5 C 1S 0.00076 0.00546 0.00203 -0.00375 0.00045 62 2S -0.00607 -0.01155 -0.00637 0.01111 -0.00121 63 2PX 0.01862 0.02884 -0.00873 0.00729 -0.00007 64 2PY 0.03788 0.03091 0.01424 -0.00973 0.00326 65 2PZ 0.01916 0.00585 0.00781 0.00950 0.00012 66 3S 0.00759 -0.01880 -0.01082 0.01320 -0.00216 67 3PX -0.00219 0.01523 -0.01167 0.02593 0.00001 68 3PY 0.01999 0.01402 0.01087 -0.00035 0.00235 69 3PZ 0.01061 0.00197 0.00059 0.00179 -0.00039 70 4XX 0.00023 0.00134 -0.00010 0.00185 0.00016 71 4YY 0.00126 0.00032 0.00096 0.00139 0.00024 72 4ZZ -0.00179 -0.00052 -0.00104 -0.00302 -0.00018 73 4XY 0.00332 0.00386 0.00076 -0.00070 -0.00005 74 4XZ 0.00222 0.00029 0.00030 0.00332 0.00004 75 4YZ 0.00113 0.00192 0.00025 -0.00209 0.00011 76 6 C 1S 0.01823 0.00022 0.00691 -0.00146 -0.00036 77 2S -0.03409 -0.00105 -0.01377 0.00240 0.00114 78 2PX 0.03212 -0.01907 0.02561 -0.02180 -0.00039 79 2PY 0.05497 -0.00876 0.01458 0.01042 -0.00087 80 2PZ -0.03104 0.01825 -0.00747 -0.11228 -0.00093 81 3S -0.06256 0.00913 -0.02914 0.02139 0.00173 82 3PX 0.00913 -0.00654 0.01169 -0.01433 0.00002 83 3PY 0.02914 -0.01169 0.00946 -0.00237 -0.00017 84 3PZ -0.02139 0.01433 -0.00237 -0.09737 -0.00070 85 4XX 0.00173 0.00002 0.00017 0.00070 0.00015 86 4YY 0.00020 0.00010 0.00029 0.00016 -0.00029 87 4ZZ 0.00109 -0.00026 0.00045 -0.00099 -0.00001 88 4XY -0.00178 0.00239 -0.00087 -0.00047 -0.00004 89 4XZ 0.00189 0.00039 0.00058 0.00257 -0.00003 90 4YZ 0.00071 -0.00019 0.00040 -0.00006 -0.00004 91 7 H 1S 0.04372 -0.02445 0.01099 -0.01063 0.00032 92 2S 0.05216 -0.03376 0.02155 -0.01495 0.00121 93 8 H 1S -0.05372 0.01137 -0.01056 0.00106 0.00898 94 2S -0.05766 0.02869 -0.01473 0.00307 0.00730 95 9 H 1S 0.10219 0.00869 -0.08810 -0.00770 -0.01095 96 2S 0.03258 0.00147 -0.07245 -0.00591 -0.01006 97 10 H 1S -0.01472 -0.01627 0.00666 -0.02410 -0.00007 98 2S -0.01679 -0.01494 0.00260 -0.05666 -0.00247 99 11 H 1S 0.02904 0.02797 0.00202 0.01084 0.00094 100 2S 0.03176 0.03429 0.00881 -0.00008 0.00149 101 12 H 1S 0.01401 -0.00339 0.00231 0.00015 -0.00104 102 2S 0.01503 0.00078 0.00335 0.00295 -0.00223 103 13 H 1S -0.03761 -0.00958 0.00195 0.00470 0.00844 104 2S -0.03479 -0.01688 0.00085 0.00991 0.00622 105 14 H 1S -0.01551 -0.00458 -0.00868 -0.01588 -0.00101 106 2S -0.01634 -0.00049 -0.00609 -0.04633 -0.00148 41 42 43 44 45 41 4YY 0.00182 42 4ZZ -0.00011 0.00093 43 4XY 0.00001 0.00009 0.00094 44 4XZ -0.00012 0.00008 0.00010 0.00074 45 4YZ 0.00018 -0.00010 0.00009 -0.00015 0.00022 46 4 C 1S 0.00097 0.00098 -0.00431 -0.00163 -0.00073 47 2S -0.00240 -0.00239 0.00825 0.00292 0.00133 48 2PX 0.00209 0.00379 -0.01027 -0.00390 -0.00214 49 2PY 0.01048 0.00142 0.00208 -0.00254 0.00036 50 2PZ 0.00026 0.00555 -0.00283 0.00927 0.00291 51 3S -0.00555 -0.00133 0.00941 0.00201 0.00141 52 3PX 0.00213 0.00105 -0.00513 -0.00116 -0.00122 53 3PY 0.00490 0.00001 0.00025 -0.00156 0.00042 54 3PZ 0.00029 0.00227 -0.00175 0.00441 0.00116 55 4XX -0.00058 -0.00044 -0.00028 -0.00029 -0.00004 56 4YY 0.00069 -0.00009 0.00016 -0.00042 0.00003 57 4ZZ 0.00002 0.00050 -0.00026 0.00073 0.00000 58 4XY 0.00028 -0.00026 0.00039 0.00017 0.00020 59 4XZ 0.00011 -0.00002 0.00013 0.00059 -0.00008 60 4YZ -0.00016 -0.00010 -0.00009 0.00013 -0.00009 61 5 C 1S -0.00127 -0.00001 -0.00105 0.00071 -0.00016 62 2S 0.00281 -0.00027 0.00217 -0.00173 0.00015 63 2PX -0.00100 0.00035 -0.00131 0.00049 0.00033 64 2PY -0.00832 0.00108 -0.00634 0.00347 -0.00050 65 2PZ 0.00225 -0.00156 0.00174 -0.00085 0.00062 66 3S 0.00329 -0.00047 0.00241 -0.00154 0.00000 67 3PX 0.00008 0.00009 -0.00025 -0.00146 0.00095 68 3PY -0.00476 0.00042 -0.00212 0.00165 0.00002 69 3PZ 0.00170 -0.00069 0.00101 -0.00031 0.00020 70 4XX -0.00025 -0.00003 -0.00019 -0.00001 -0.00002 71 4YY 0.00006 -0.00018 0.00033 -0.00014 0.00001 72 4ZZ -0.00004 0.00025 -0.00017 0.00026 0.00004 73 4XY -0.00016 -0.00007 0.00023 0.00020 0.00003 74 4XZ -0.00002 -0.00005 -0.00005 -0.00004 -0.00003 75 4YZ -0.00020 -0.00007 -0.00018 -0.00009 -0.00008 76 6 C 1S 0.00020 -0.00016 -0.00017 0.00014 0.00002 77 2S -0.00073 0.00026 0.00025 -0.00032 -0.00015 78 2PX 0.00104 -0.00041 -0.00259 -0.00029 -0.00013 79 2PY 0.00047 -0.00020 -0.00041 -0.00010 0.00014 80 2PZ 0.00014 0.00113 -0.00044 0.00205 0.00085 81 3S 0.00020 0.00109 0.00178 -0.00189 0.00071 82 3PX 0.00010 -0.00026 -0.00239 -0.00039 -0.00019 83 3PY -0.00029 -0.00045 -0.00087 0.00058 -0.00040 84 3PZ -0.00016 0.00099 -0.00047 0.00257 0.00006 85 4XX -0.00029 -0.00001 0.00004 0.00003 -0.00004 86 4YY 0.00050 -0.00005 -0.00003 -0.00012 0.00006 87 4ZZ -0.00005 0.00003 -0.00004 0.00007 -0.00001 88 4XY 0.00003 0.00004 -0.00020 0.00007 0.00000 89 4XZ 0.00012 -0.00007 0.00007 0.00002 -0.00006 90 4YZ 0.00006 -0.00001 0.00000 0.00006 -0.00009 91 7 H 1S -0.00239 -0.00014 0.00080 0.00034 -0.00032 92 2S -0.00387 -0.00066 0.00008 0.00060 -0.00073 93 8 H 1S -0.00619 0.00104 0.00380 0.00158 -0.00051 94 2S -0.00587 0.00177 0.00657 0.00156 -0.00022 95 9 H 1S 0.01635 -0.00588 0.00028 -0.00070 0.00269 96 2S 0.01521 -0.00220 -0.00014 -0.00118 0.00200 97 10 H 1S -0.00049 0.00336 -0.00020 0.00779 0.00156 98 2S 0.00060 0.00378 -0.00200 0.00756 0.00057 99 11 H 1S -0.00207 -0.00036 -0.00085 0.00056 0.00007 100 2S -0.00311 -0.00055 -0.00082 0.00158 -0.00051 101 12 H 1S 0.00152 -0.00001 -0.00020 -0.00033 0.00022 102 2S 0.00311 -0.00011 -0.00009 -0.00063 0.00044 103 13 H 1S -0.00409 -0.00106 -0.00263 -0.00334 -0.00137 104 2S -0.00375 -0.00077 -0.00461 -0.00442 -0.00117 105 14 H 1S -0.00045 0.00142 -0.00071 0.00099 -0.00012 106 2S -0.00039 0.00197 -0.00124 0.00303 -0.00023 46 47 48 49 50 46 4 C 1S 2.05057 47 2S -0.05344 0.30585 48 2PX -0.00246 0.00256 0.39556 49 2PY 0.00077 0.00211 -0.00743 0.38813 50 2PZ -0.00108 -0.00031 -0.00385 0.00493 0.40177 51 3S -0.18477 0.28063 -0.03118 -0.00019 -0.00988 52 3PX -0.00062 0.00741 0.18240 0.00491 0.00583 53 3PY 0.00049 -0.00215 -0.00270 0.16843 -0.00042 54 3PZ 0.00006 0.00074 0.00632 -0.00228 0.18339 55 4XX -0.01692 -0.00270 -0.00125 -0.01342 -0.01048 56 4YY -0.01551 -0.00532 0.00019 0.01088 -0.00961 57 4ZZ -0.01777 -0.00063 0.00535 -0.00067 0.02332 58 4XY 0.00145 -0.00293 -0.01749 0.00170 0.00303 59 4XZ 0.00048 -0.00120 -0.00993 0.00256 0.00724 60 4YZ -0.00039 0.00101 0.00317 -0.00988 -0.00315 61 5 C 1S 0.01061 -0.01956 0.00319 -0.06108 0.02042 62 2S -0.01956 0.03182 -0.00548 0.12517 -0.04377 63 2PX 0.00319 -0.00548 0.01060 -0.00320 0.00001 64 2PY 0.06108 -0.12517 0.00320 -0.28925 0.09449 65 2PZ -0.02042 0.04377 -0.00001 0.09449 -0.02771 66 3S 0.00428 0.00839 -0.01277 0.13079 -0.03439 67 3PX 0.00179 -0.00374 0.00105 0.00009 -0.01367 68 3PY 0.01381 -0.03865 -0.01098 -0.13132 0.04406 69 3PZ -0.00541 0.01632 0.00106 0.04873 -0.01342 70 4XX 0.00213 -0.00481 0.00088 -0.00874 0.00055 71 4YY -0.00594 0.01055 0.00067 0.00461 -0.00754 72 4ZZ 0.00144 -0.00369 0.00001 -0.00346 0.00954 73 4XY 0.00018 -0.00024 -0.01091 0.00041 -0.00018 74 4XZ -0.00013 0.00040 0.00159 0.00050 -0.00050 75 4YZ 0.00299 -0.00560 -0.00010 -0.00758 -0.00662 76 6 C 1S -0.00223 0.00524 -0.00543 0.01137 0.00064 77 2S 0.00477 -0.01255 0.01384 -0.02859 -0.00217 78 2PX 0.00629 -0.01582 0.01925 -0.02525 0.00292 79 2PY -0.00839 0.02148 -0.00873 0.03580 -0.00504 80 2PZ 0.00179 -0.00827 -0.00800 0.00247 0.00302 81 3S 0.00076 -0.00607 0.01862 -0.03788 -0.01916 82 3PX 0.00546 -0.01155 0.02884 -0.03091 -0.00585 83 3PY -0.00203 0.00637 0.00873 0.01424 0.00781 84 3PZ 0.00375 -0.01111 -0.00729 -0.00973 0.00950 85 4XX 0.00045 -0.00121 -0.00007 -0.00326 -0.00012 86 4YY -0.00127 0.00281 -0.00100 0.00832 -0.00225 87 4ZZ -0.00001 -0.00027 0.00035 -0.00108 0.00156 88 4XY 0.00105 -0.00217 0.00131 -0.00634 0.00174 89 4XZ -0.00071 0.00173 -0.00049 0.00347 -0.00085 90 4YZ -0.00016 0.00015 0.00033 0.00050 -0.00062 91 7 H 1S -0.00130 0.00281 -0.00357 0.00112 -0.00040 92 2S -0.00079 0.00228 -0.00012 0.00155 0.00001 93 8 H 1S -0.00789 0.01661 -0.03641 -0.01671 -0.00860 94 2S -0.01096 0.02277 -0.07313 -0.02752 -0.01977 95 9 H 1S 0.01202 -0.02528 0.03107 0.03851 0.01158 96 2S 0.01433 -0.02648 0.06115 0.07330 0.02266 97 10 H 1S -0.05145 0.09940 0.03597 -0.00301 0.26272 98 2S -0.00471 0.01826 0.02820 -0.00218 0.23388 99 11 H 1S 0.00854 -0.01914 -0.01390 -0.03183 -0.00469 100 2S 0.00994 -0.02050 -0.02658 -0.06397 -0.00491 101 12 H 1S -0.00571 0.01303 -0.00223 0.03252 -0.00758 102 2S -0.00739 0.01756 -0.01259 0.05582 -0.01176 103 13 H 1S -0.05326 0.10300 0.20350 -0.13029 -0.11588 104 2S -0.00730 0.02274 0.17896 -0.12030 -0.10761 105 14 H 1S 0.00783 -0.02115 -0.00457 -0.01844 0.03023 106 2S 0.01042 -0.02381 -0.00250 -0.03600 0.06879 51 52 53 54 55 51 3S 0.28464 52 3PX -0.01364 0.09149 53 3PY -0.00276 0.00265 0.07637 54 3PZ -0.00737 0.00748 -0.00246 0.08499 55 4XX -0.00073 -0.00069 -0.00512 -0.00453 0.00125 56 4YY -0.00468 0.00010 0.00437 -0.00446 -0.00007 57 4ZZ -0.00041 0.00264 -0.00063 0.01073 -0.00061 58 4XY -0.00201 -0.00778 0.00115 0.00097 -0.00005 59 4XZ -0.00148 -0.00403 0.00089 0.00330 -0.00032 60 4YZ 0.00033 0.00156 -0.00414 -0.00123 0.00040 61 5 C 1S 0.00428 0.00179 -0.01381 0.00541 0.00213 62 2S 0.00839 -0.00374 0.03865 -0.01632 -0.00481 63 2PX -0.01277 0.00105 0.01098 -0.00106 0.00088 64 2PY -0.13079 -0.00009 -0.13132 0.04873 0.00874 65 2PZ 0.03439 0.01367 0.04406 -0.01342 -0.00055 66 3S -0.01401 -0.00373 0.03870 -0.01169 -0.00509 67 3PX -0.00373 -0.00506 0.00687 -0.00776 0.00070 68 3PY -0.03870 -0.00687 -0.05972 0.02182 0.00406 69 3PZ 0.01169 0.00776 0.02182 -0.00667 -0.00071 70 4XX -0.00509 0.00070 -0.00406 0.00071 0.00044 71 4YY 0.01087 0.00108 0.00258 -0.00381 0.00007 72 4ZZ -0.00360 -0.00133 -0.00157 0.00427 -0.00030 73 4XY -0.00032 -0.00530 0.00037 -0.00011 0.00005 74 4XZ -0.00020 0.00197 0.00030 -0.00007 0.00012 75 4YZ -0.00557 -0.00064 -0.00320 -0.00296 0.00045 76 6 C 1S 0.00176 -0.00091 0.00802 0.00109 -0.00031 77 2S -0.00521 0.00218 -0.01687 -0.00005 0.00084 78 2PX -0.02945 0.01752 -0.02037 0.00087 0.00008 79 2PY 0.04226 0.00749 0.03258 -0.01524 -0.00034 80 2PZ -0.00725 -0.03613 0.01053 -0.00391 -0.00224 81 3S 0.00759 -0.00219 -0.01999 -0.01061 0.00023 82 3PX -0.01880 0.01523 -0.01402 -0.00197 0.00134 83 3PY 0.01082 0.01167 0.01087 0.00059 0.00010 84 3PZ -0.01320 -0.02593 -0.00035 0.00179 -0.00185 85 4XX -0.00216 0.00001 -0.00235 0.00039 0.00016 86 4YY 0.00329 0.00008 0.00476 -0.00170 -0.00025 87 4ZZ -0.00047 0.00009 -0.00042 0.00069 -0.00003 88 4XY -0.00241 0.00025 -0.00212 0.00101 0.00019 89 4XZ 0.00154 0.00146 0.00165 -0.00031 0.00001 90 4YZ 0.00000 0.00095 -0.00002 -0.00020 -0.00002 91 7 H 1S 0.00727 0.00118 -0.00359 -0.00255 0.00054 92 2S 0.00706 0.00429 -0.00347 -0.00141 0.00128 93 8 H 1S 0.04592 -0.03091 -0.01899 -0.01016 -0.00182 94 2S 0.05237 -0.04998 -0.02372 -0.01479 -0.00155 95 9 H 1S -0.05736 0.02337 0.01996 0.00749 -0.00364 96 2S -0.05471 0.03589 0.03311 0.01157 -0.00593 97 10 H 1S 0.08230 0.02282 -0.00460 0.12137 -0.00790 98 2S 0.00454 0.01441 -0.00363 0.10778 -0.00760 99 11 H 1S -0.03409 -0.00461 -0.01481 0.00073 0.00217 100 2S -0.02874 -0.00835 -0.02610 0.00046 0.00363 101 12 H 1S 0.02706 0.00317 0.02475 -0.01167 -0.00084 102 2S 0.02651 -0.00052 0.03564 -0.01294 -0.00166 103 13 H 1S 0.08508 0.09098 -0.05637 -0.04696 0.00669 104 2S 0.01132 0.07653 -0.05067 -0.04379 0.00717 105 14 H 1S -0.02490 -0.01426 -0.01404 0.01516 -0.00219 106 2S -0.02503 -0.01357 -0.01761 0.03147 -0.00271 56 57 58 59 60 56 4YY 0.00120 57 4ZZ -0.00060 0.00192 58 4XY 0.00015 -0.00012 0.00130 59 4XZ -0.00018 0.00048 0.00044 0.00072 60 4YZ -0.00017 -0.00020 -0.00022 -0.00006 0.00058 61 5 C 1S -0.00594 0.00144 -0.00018 0.00013 0.00299 62 2S 0.01055 -0.00369 0.00024 -0.00040 -0.00560 63 2PX 0.00067 0.00001 0.01091 -0.00159 -0.00010 64 2PY -0.00461 0.00346 0.00041 0.00050 0.00758 65 2PZ 0.00754 -0.00954 -0.00018 -0.00050 0.00662 66 3S 0.01087 -0.00360 0.00032 0.00020 -0.00557 67 3PX 0.00108 -0.00133 0.00530 -0.00197 -0.00064 68 3PY -0.00258 0.00157 0.00037 0.00030 0.00320 69 3PZ 0.00381 -0.00427 -0.00011 -0.00007 0.00296 70 4XX 0.00007 -0.00030 -0.00005 -0.00012 0.00045 71 4YY 0.00006 -0.00052 -0.00012 -0.00020 0.00017 72 4ZZ -0.00052 0.00108 0.00021 0.00024 -0.00045 73 4XY 0.00012 -0.00021 0.00092 0.00027 -0.00003 74 4XZ 0.00020 -0.00024 0.00027 -0.00016 0.00009 75 4YZ 0.00017 -0.00045 0.00003 -0.00009 0.00035 76 6 C 1S -0.00063 0.00050 0.00163 0.00019 -0.00056 77 2S 0.00112 -0.00126 -0.00368 -0.00054 0.00134 78 2PX 0.00329 -0.00095 -0.00784 0.00088 0.00213 79 2PY -0.00230 0.00174 0.00525 -0.00020 -0.00168 80 2PZ -0.00137 0.00266 -0.00002 0.00331 0.00282 81 3S 0.00126 -0.00179 -0.00332 -0.00222 0.00113 82 3PX 0.00032 -0.00052 -0.00386 -0.00029 0.00192 83 3PY -0.00096 0.00104 0.00076 0.00030 -0.00025 84 3PZ -0.00139 0.00302 -0.00070 0.00332 0.00209 85 4XX 0.00024 -0.00018 0.00005 -0.00004 0.00011 86 4YY 0.00006 -0.00004 0.00016 0.00002 -0.00020 87 4ZZ -0.00018 0.00025 0.00007 0.00005 -0.00007 88 4XY -0.00033 0.00017 0.00023 -0.00005 0.00018 89 4XZ 0.00014 -0.00026 0.00020 -0.00004 0.00009 90 4YZ 0.00001 0.00004 -0.00003 0.00003 -0.00008 91 7 H 1S -0.00002 0.00021 -0.00097 0.00064 0.00022 92 2S -0.00041 0.00004 -0.00248 0.00096 0.00046 93 8 H 1S 0.00044 -0.00032 0.00115 0.00002 0.00013 94 2S 0.00059 -0.00143 0.00266 0.00053 0.00024 95 9 H 1S 0.00611 0.00047 0.00406 0.00048 0.00011 96 2S 0.00604 0.00182 0.00132 -0.00023 -0.00092 97 10 H 1S -0.00856 0.01708 -0.00097 0.00438 -0.00139 98 2S -0.00723 0.01663 -0.00026 0.00555 -0.00162 99 11 H 1S 0.00466 -0.00388 0.00635 -0.00076 0.00238 100 2S 0.00156 -0.00333 0.00595 0.00002 0.00378 101 12 H 1S -0.00074 0.00070 0.00194 -0.00002 -0.00096 102 2S -0.00030 0.00054 0.00307 0.00018 -0.00190 103 13 H 1S -0.00233 -0.00416 -0.01194 -0.00867 0.00607 104 2S -0.00107 -0.00471 -0.01062 -0.00789 0.00536 105 14 H 1S -0.00192 0.00683 0.00141 0.00107 -0.00619 106 2S -0.00489 0.00960 0.00107 0.00275 -0.00408 61 62 63 64 65 61 5 C 1S 2.05057 62 2S -0.05344 0.30585 63 2PX -0.00246 0.00256 0.39556 64 2PY -0.00077 -0.00211 0.00743 0.38813 65 2PZ 0.00108 0.00031 0.00385 0.00493 0.40177 66 3S -0.18477 0.28063 -0.03118 0.00019 0.00988 67 3PX -0.00062 0.00741 0.18240 -0.00491 -0.00583 68 3PY -0.00049 0.00215 0.00270 0.16843 -0.00042 69 3PZ -0.00006 -0.00074 -0.00632 -0.00228 0.18339 70 4XX -0.01692 -0.00270 -0.00125 0.01342 0.01048 71 4YY -0.01551 -0.00532 0.00019 -0.01088 0.00961 72 4ZZ -0.01777 -0.00063 0.00535 0.00067 -0.02332 73 4XY -0.00145 0.00293 0.01749 0.00170 0.00303 74 4XZ -0.00048 0.00120 0.00993 0.00256 0.00724 75 4YZ -0.00039 0.00101 0.00317 0.00988 0.00315 76 6 C 1S 0.01221 -0.02211 0.06186 -0.03123 -0.01575 77 2S -0.02327 0.03842 -0.12891 0.06705 0.03598 78 2PX -0.05466 0.11187 -0.23806 0.12849 0.06584 79 2PY 0.03102 -0.05945 0.12413 -0.05790 -0.03735 80 2PZ 0.01533 -0.03008 0.05894 -0.01739 0.02127 81 3S 0.00441 0.01057 -0.11143 0.03695 0.01167 82 3PX -0.00497 0.02098 -0.07624 0.06067 0.02814 83 3PY 0.00340 -0.01584 0.02075 -0.00825 0.00128 84 3PZ 0.00422 -0.01117 0.01866 0.00401 -0.00353 85 4XX -0.00456 0.00744 0.00281 0.00845 0.00408 86 4YY 0.00097 -0.00240 0.00209 -0.01048 -0.00026 87 4ZZ 0.00098 -0.00239 0.00379 -0.00142 -0.00555 88 4XY 0.00431 -0.00825 0.01027 0.00208 -0.00283 89 4XZ 0.00163 -0.00292 0.00390 -0.00254 0.00927 90 4YZ -0.00073 0.00133 -0.00214 -0.00036 -0.00291 91 7 H 1S -0.00789 0.01661 -0.03641 0.01671 0.00860 92 2S -0.01096 0.02277 -0.07313 0.02752 0.01977 93 8 H 1S -0.00130 0.00281 -0.00357 -0.00112 0.00040 94 2S -0.00079 0.00228 -0.00012 -0.00155 -0.00001 95 9 H 1S -0.00571 0.01303 -0.00223 -0.03252 0.00758 96 2S -0.00739 0.01756 -0.01259 -0.05582 0.01176 97 10 H 1S 0.00783 -0.02115 -0.00457 0.01844 -0.03023 98 2S 0.01042 -0.02381 -0.00250 0.03600 -0.06879 99 11 H 1S -0.05326 0.10300 0.20350 0.13029 0.11588 100 2S -0.00730 0.02274 0.17896 0.12030 0.10761 101 12 H 1S 0.01202 -0.02528 0.03107 -0.03851 -0.01158 102 2S 0.01433 -0.02648 0.06115 -0.07329 -0.02266 103 13 H 1S 0.00854 -0.01914 -0.01390 0.03183 0.00469 104 2S 0.00994 -0.02050 -0.02658 0.06397 0.00491 105 14 H 1S -0.05145 0.09940 0.03597 0.00301 -0.26272 106 2S -0.00471 0.01826 0.02820 0.00218 -0.23388 66 67 68 69 70 66 3S 0.28464 67 3PX -0.01364 0.09149 68 3PY 0.00276 -0.00265 0.07637 69 3PZ 0.00737 -0.00748 -0.00246 0.08499 70 4XX -0.00073 -0.00069 0.00512 0.00453 0.00125 71 4YY -0.00468 0.00010 -0.00437 0.00446 -0.00007 72 4ZZ -0.00041 0.00264 0.00063 -0.01073 -0.00061 73 4XY 0.00201 0.00778 0.00115 0.00097 0.00005 74 4XZ 0.00148 0.00403 0.00089 0.00330 0.00032 75 4YZ 0.00033 0.00156 0.00414 0.00123 0.00040 76 6 C 1S -0.00351 0.01683 -0.00646 -0.00376 -0.00476 77 2S 0.01922 -0.04543 0.01669 0.01163 0.00855 78 2PX 0.12235 -0.11636 0.06469 0.03640 -0.00027 79 2PY -0.09017 0.05906 -0.02153 -0.01681 -0.00905 80 2PZ -0.06168 0.03345 -0.00187 0.00352 -0.00418 81 3S -0.01029 -0.03076 0.00531 0.00163 0.00620 82 3PX 0.01936 -0.03663 0.02813 0.01346 0.00080 83 3PY -0.02170 0.00635 -0.00346 0.00110 -0.00186 84 3PZ -0.03076 0.00991 0.00574 -0.00522 -0.00293 85 4XX 0.00937 0.00038 0.00413 0.00198 0.00045 86 4YY -0.00555 0.00213 -0.00490 -0.00029 -0.00058 87 4ZZ -0.00133 0.00105 -0.00001 -0.00227 -0.00044 88 4XY -0.00941 0.00513 0.00025 -0.00175 0.00028 89 4XZ -0.00201 0.00116 -0.00156 0.00441 0.00029 90 4YZ 0.00141 -0.00122 -0.00042 -0.00116 -0.00004 91 7 H 1S 0.04592 -0.03091 0.01899 0.01016 -0.00182 92 2S 0.05237 -0.04998 0.02372 0.01479 -0.00155 93 8 H 1S 0.00727 0.00118 0.00359 0.00255 0.00054 94 2S 0.00706 0.00429 0.00347 0.00141 0.00128 95 9 H 1S 0.02706 0.00317 -0.02475 0.01167 -0.00084 96 2S 0.02651 -0.00052 -0.03564 0.01294 -0.00166 97 10 H 1S -0.02490 -0.01426 0.01404 -0.01516 -0.00219 98 2S -0.02503 -0.01357 0.01761 -0.03147 -0.00271 99 11 H 1S 0.08508 0.09098 0.05637 0.04696 0.00669 100 2S 0.01132 0.07653 0.05067 0.04379 0.00717 101 12 H 1S -0.05736 0.02337 -0.01996 -0.00749 -0.00364 102 2S -0.05471 0.03589 -0.03311 -0.01157 -0.00593 103 13 H 1S -0.03409 -0.00461 0.01481 -0.00073 0.00217 104 2S -0.02874 -0.00835 0.02610 -0.00046 0.00363 105 14 H 1S 0.08230 0.02282 0.00460 -0.12137 -0.00790 106 2S 0.00454 0.01441 0.00363 -0.10778 -0.00760 71 72 73 74 75 71 4YY 0.00120 72 4ZZ -0.00060 0.00192 73 4XY -0.00015 0.00012 0.00130 74 4XZ 0.00018 -0.00048 0.00044 0.00072 75 4YZ -0.00017 -0.00020 0.00022 0.00006 0.00058 76 6 C 1S 0.00012 0.00237 0.00460 0.00199 -0.00111 77 2S -0.00120 -0.00540 -0.00878 -0.00363 0.00209 78 2PX -0.00038 -0.00515 -0.01002 -0.00393 0.00326 79 2PY 0.00963 0.00313 -0.00131 0.00292 -0.00049 80 2PZ -0.00067 0.00622 0.00389 -0.00848 0.00451 81 3S -0.00041 -0.00361 -0.00835 -0.00426 0.00158 82 3PX -0.00008 -0.00212 -0.00392 -0.00164 0.00211 83 3PY 0.00318 -0.00021 -0.00164 0.00133 -0.00031 84 3PZ -0.00184 0.00543 0.00218 -0.00682 0.00332 85 4XX -0.00040 -0.00020 0.00046 0.00034 0.00022 86 4YY 0.00069 0.00002 -0.00028 -0.00011 -0.00016 87 4ZZ -0.00009 0.00050 0.00026 0.00002 -0.00010 88 4XY -0.00016 0.00026 0.00039 0.00013 0.00009 89 4XZ 0.00042 -0.00073 0.00017 0.00059 -0.00013 90 4YZ 0.00003 0.00000 -0.00020 0.00008 -0.00009 91 7 H 1S 0.00044 -0.00032 -0.00115 -0.00002 0.00013 92 2S 0.00059 -0.00143 -0.00266 -0.00053 0.00024 93 8 H 1S -0.00002 0.00021 0.00097 -0.00064 0.00022 94 2S -0.00041 0.00004 0.00248 -0.00096 0.00046 95 9 H 1S -0.00074 0.00070 -0.00194 0.00002 -0.00096 96 2S -0.00030 0.00054 -0.00307 -0.00018 -0.00190 97 10 H 1S -0.00192 0.00683 -0.00141 -0.00107 -0.00619 98 2S -0.00489 0.00960 -0.00107 -0.00275 -0.00408 99 11 H 1S -0.00233 -0.00416 0.01194 0.00867 0.00607 100 2S -0.00107 -0.00471 0.01062 0.00789 0.00536 101 12 H 1S 0.00611 0.00047 -0.00406 -0.00048 0.00011 102 2S 0.00604 0.00182 -0.00132 0.00023 -0.00092 103 13 H 1S 0.00466 -0.00388 -0.00635 0.00076 0.00238 104 2S 0.00156 -0.00333 -0.00595 -0.00002 0.00378 105 14 H 1S -0.00856 0.01708 0.00097 -0.00438 -0.00139 106 2S -0.00723 0.01663 0.00026 -0.00555 -0.00162 76 77 78 79 80 76 6 C 1S 2.05313 77 2S -0.06409 0.32777 78 2PX 0.00430 -0.00281 0.41172 79 2PY -0.00009 -0.00464 0.01376 0.41497 80 2PZ -0.00048 -0.00197 -0.00968 0.00841 0.33537 81 3S -0.16576 0.26498 -0.01310 0.00064 0.01553 82 3PX -0.00465 0.01233 0.13751 0.00682 0.01664 83 3PY -0.00397 0.01899 0.01665 0.13220 -0.01652 84 3PZ -0.00022 0.00076 0.01350 -0.01467 0.23472 85 4XX -0.01632 -0.00455 0.00067 -0.01249 -0.00392 86 4YY -0.02057 0.00309 0.00098 0.02052 0.00368 87 4ZZ -0.01143 -0.01566 0.00143 -0.00059 0.00061 88 4XY -0.00033 0.00101 -0.01511 -0.00183 0.00264 89 4XZ 0.00080 -0.00160 -0.00404 0.00285 -0.00993 90 4YZ -0.00115 0.00234 0.00122 0.00333 -0.00617 91 7 H 1S 0.01347 -0.02786 0.04295 0.00577 -0.00633 92 2S 0.01784 -0.03186 0.09839 0.00530 -0.01382 93 8 H 1S -0.00777 0.01764 -0.02472 -0.01921 0.01137 94 2S -0.01286 0.02767 -0.05243 -0.04469 0.01792 95 9 H 1S -0.00078 0.00090 0.00309 -0.00271 0.00153 96 2S -0.00019 -0.00139 0.01250 -0.00026 -0.00168 97 10 H 1S 0.00241 -0.00619 -0.00207 0.00547 0.01334 98 2S 0.00283 -0.00767 0.00241 0.00561 0.05026 99 11 H 1S 0.00852 -0.01904 -0.03485 -0.00198 0.00408 100 2S 0.01046 -0.02028 -0.06580 -0.00120 -0.00348 101 12 H 1S -0.06055 0.11521 0.00269 0.26311 0.02968 102 2S -0.01403 0.02925 -0.00747 0.23786 0.02770 103 13 H 1S -0.00795 0.01945 0.02636 -0.01782 -0.01345 104 2S -0.01033 0.02618 0.04133 -0.03839 0.00062 105 14 H 1S 0.00788 -0.02238 -0.02390 0.01105 0.01334 106 2S 0.01329 -0.02883 -0.03732 0.02392 0.06124 81 82 83 84 85 81 3S 0.24458 82 3PX 0.00580 0.05309 83 3PY 0.00848 0.00658 0.04866 84 3PZ 0.00949 0.01767 -0.01653 0.16998 85 4XX -0.00511 -0.00031 -0.00359 -0.00213 0.00136 86 4YY 0.00498 0.00087 0.00604 0.00128 -0.00102 87 4ZZ -0.01153 -0.00017 -0.00113 0.00076 0.00031 88 4XY 0.00153 -0.00385 -0.00137 0.00123 -0.00010 89 4XZ -0.00220 -0.00181 0.00159 -0.00784 0.00003 90 4YZ 0.00146 0.00008 0.00163 -0.00404 -0.00012 91 7 H 1S -0.05372 0.01137 0.01056 -0.00106 0.00898 92 2S -0.05766 0.02869 0.01473 -0.00307 0.00730 93 8 H 1S 0.04372 -0.02445 -0.01099 0.01063 0.00032 94 2S 0.05216 -0.03376 -0.02155 0.01495 0.00121 95 9 H 1S 0.01401 -0.00339 -0.00231 -0.00015 -0.00104 96 2S 0.01503 0.00078 -0.00335 -0.00295 -0.00223 97 10 H 1S -0.01551 -0.00458 0.00868 0.01588 -0.00101 98 2S -0.01634 -0.00049 0.00609 0.04633 -0.00148 99 11 H 1S -0.03761 -0.00958 -0.00195 -0.00470 0.00844 100 2S -0.03479 -0.01688 -0.00085 -0.00991 0.00622 101 12 H 1S 0.10219 0.00869 0.08810 0.00770 -0.01095 102 2S 0.03258 0.00147 0.07245 0.00591 -0.01006 103 13 H 1S 0.02904 0.02797 -0.00202 -0.01084 0.00094 104 2S 0.03176 0.03429 -0.00881 0.00008 0.00149 105 14 H 1S -0.01472 -0.01627 -0.00666 0.02410 -0.00007 106 2S -0.01679 -0.01494 -0.00260 0.05666 -0.00247 86 87 88 89 90 86 4YY 0.00182 87 4ZZ -0.00011 0.00093 88 4XY -0.00001 -0.00009 0.00094 89 4XZ 0.00012 -0.00008 0.00010 0.00074 90 4YZ 0.00018 -0.00010 -0.00009 0.00015 0.00022 91 7 H 1S -0.00619 0.00104 -0.00380 -0.00158 -0.00051 92 2S -0.00587 0.00177 -0.00657 -0.00156 -0.00022 93 8 H 1S -0.00239 -0.00014 -0.00080 -0.00034 -0.00032 94 2S -0.00387 -0.00066 -0.00008 -0.00060 -0.00073 95 9 H 1S 0.00152 -0.00001 0.00020 0.00033 0.00022 96 2S 0.00311 -0.00011 0.00009 0.00063 0.00044 97 10 H 1S -0.00045 0.00142 0.00071 -0.00099 -0.00012 98 2S -0.00039 0.00197 0.00124 -0.00303 -0.00023 99 11 H 1S -0.00409 -0.00106 0.00263 0.00334 -0.00137 100 2S -0.00375 -0.00077 0.00461 0.00442 -0.00117 101 12 H 1S 0.01635 -0.00588 -0.00028 0.00070 0.00269 102 2S 0.01521 -0.00220 0.00014 0.00118 0.00200 103 13 H 1S -0.00207 -0.00036 0.00085 -0.00056 0.00007 104 2S -0.00311 -0.00055 0.00082 -0.00158 -0.00051 105 14 H 1S -0.00049 0.00336 0.00020 -0.00779 0.00156 106 2S 0.00060 0.00378 0.00200 -0.00756 0.00057 91 92 93 94 95 91 7 H 1S 0.21739 92 2S 0.17609 0.16574 93 8 H 1S -0.01892 -0.01986 0.21739 94 2S -0.01986 -0.02304 0.17609 0.16574 95 9 H 1S -0.01008 -0.02288 -0.02425 -0.02635 0.21637 96 2S -0.02093 -0.03375 -0.02917 -0.03316 0.17244 97 10 H 1S 0.00113 0.00169 -0.00317 -0.01201 0.00105 98 2S 0.00147 0.00103 -0.00619 -0.01489 0.01049 99 11 H 1S -0.00768 -0.01815 0.00198 0.00691 -0.01008 100 2S -0.01639 -0.02587 0.00285 0.01038 -0.02050 101 12 H 1S -0.02425 -0.02635 -0.01008 -0.02288 0.00438 102 2S -0.02917 -0.03316 -0.02093 -0.03375 0.00922 103 13 H 1S 0.00198 0.00691 -0.00768 -0.01815 -0.01893 104 2S 0.00285 0.01038 -0.01639 -0.02587 -0.01825 105 14 H 1S -0.00317 -0.01201 0.00113 0.00169 0.00136 106 2S -0.00619 -0.01489 0.00147 0.00103 0.00350 96 97 98 99 100 96 2S 0.15729 97 10 H 1S 0.01038 0.21337 98 2S 0.01860 0.17291 0.16548 99 11 H 1S -0.02200 -0.02208 -0.02781 0.21525 100 2S -0.03306 -0.02125 -0.02630 0.17267 0.15703 101 12 H 1S 0.00922 0.00136 0.00350 -0.01893 -0.01825 102 2S 0.01819 -0.00070 0.00194 -0.01725 -0.01672 103 13 H 1S -0.01725 -0.02262 -0.04940 -0.00532 -0.00177 104 2S -0.01672 -0.04779 -0.05402 -0.00177 0.00016 105 14 H 1S -0.00070 0.03042 0.05761 -0.02262 -0.04779 106 2S 0.00194 0.05761 0.08639 -0.04940 -0.05402 101 102 103 104 105 101 12 H 1S 0.21637 102 2S 0.17244 0.15729 103 13 H 1S -0.01008 -0.02200 0.21525 104 2S -0.02050 -0.03306 0.17267 0.15703 105 14 H 1S 0.00105 0.01038 -0.02208 -0.02125 0.21337 106 2S 0.01049 0.01860 -0.02781 -0.02630 0.17291 106 106 2S 0.16548 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05262 2 2S -0.01389 0.32805 3 2PX 0.00000 0.00000 0.42456 4 2PY 0.00000 0.00000 0.00000 0.40688 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.33770 6 3S -0.02904 0.19853 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06209 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07711 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12975 10 4XX -0.00156 0.00118 0.00000 0.00000 0.00000 11 4YY -0.00135 -0.00242 0.00000 0.00000 0.00000 12 4ZZ -0.00092 -0.01093 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00030 0.00000 -0.00182 -0.00004 17 2S -0.00030 0.00713 0.00000 0.03274 0.00065 18 2PX 0.00000 0.00000 0.00052 0.00000 0.00000 19 2PY -0.00182 0.03274 0.00000 0.08524 0.00286 20 2PZ -0.00004 0.00065 0.00000 0.00286 0.00611 21 3S -0.00023 0.00985 0.00000 0.03048 0.00021 22 3PX 0.00000 0.00000 0.00965 0.00000 0.00000 23 3PY -0.00143 0.02001 0.00000 0.01991 0.00104 24 3PZ -0.00003 0.00046 0.00000 0.00101 0.00800 25 4XX 0.00000 -0.00041 0.00000 -0.00114 -0.00002 26 4YY -0.00019 0.00328 0.00000 0.00233 0.00028 27 4ZZ 0.00000 -0.00025 0.00000 -0.00053 0.00002 28 4XY 0.00000 0.00000 0.00155 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00004 0.00000 0.00000 30 4YZ -0.00001 0.00013 0.00000 0.00031 0.00130 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00008 -0.00005 -0.00029 0.00000 33 2PX 0.00000 -0.00010 -0.00004 -0.00024 0.00000 34 2PY 0.00000 -0.00024 -0.00008 -0.00056 -0.00001 35 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00004 36 3S 0.00004 -0.00135 -0.00238 -0.00126 0.00015 37 3PX 0.00006 -0.00111 -0.00024 -0.00200 -0.00004 38 3PY 0.00006 -0.00186 -0.00202 0.00086 0.00017 39 3PZ 0.00000 0.00001 0.00003 -0.00002 -0.00145 40 4XX 0.00000 -0.00001 0.00000 -0.00003 0.00000 41 4YY 0.00000 0.00003 0.00000 0.00013 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00001 0.00000 0.00007 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00001 -0.00002 -0.00001 0.00000 48 2PX 0.00000 -0.00002 -0.00002 -0.00004 0.00000 49 2PY 0.00000 -0.00001 -0.00004 0.00001 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00003 -0.00049 -0.00048 -0.00058 -0.00001 52 3PX 0.00003 -0.00043 0.00060 -0.00098 0.00015 53 3PY 0.00001 -0.00013 -0.00033 0.00018 -0.00001 54 3PZ 0.00000 -0.00002 -0.00004 -0.00001 -0.00010 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00006 -0.00024 0.00000 0.00000 63 2PX 0.00000 -0.00029 -0.00083 0.00000 -0.00002 64 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 65 2PZ 0.00000 -0.00001 -0.00003 0.00000 -0.00004 66 3S 0.00002 -0.00087 -0.00395 0.00000 0.00015 67 3PX 0.00016 -0.00336 -0.00658 0.00000 0.00027 68 3PY 0.00000 0.00000 0.00001 0.00020 0.00000 69 3PZ 0.00000 -0.00008 -0.00046 0.00000 -0.00066 70 4XX 0.00000 0.00002 0.00012 0.00000 0.00001 71 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00078 -0.00274 -0.00095 0.00000 77 2S -0.00077 0.01400 0.03561 0.01308 0.00002 78 2PX -0.00264 0.03583 0.04571 0.03152 0.00050 79 2PY -0.00103 0.01341 0.03122 0.00033 -0.00021 80 2PZ 0.00000 0.00006 0.00048 -0.00023 0.03458 81 3S -0.00060 0.01561 0.03233 0.00676 -0.00016 82 3PX -0.00153 0.01722 0.00346 0.01219 0.00032 83 3PY -0.00069 0.00973 0.01022 0.00003 -0.00019 84 3PZ 0.00000 0.00002 0.00027 -0.00014 0.05095 85 4XX -0.00014 0.00162 -0.00141 0.00236 0.00001 86 4YY 0.00002 -0.00050 -0.00005 -0.00040 0.00000 87 4ZZ 0.00000 -0.00047 -0.00081 -0.00024 0.00000 88 4XY -0.00019 0.00179 0.00251 -0.00004 0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00206 90 4YZ 0.00000 0.00000 0.00001 0.00000 0.00062 91 7 H 1S -0.00199 0.03137 0.07576 0.02064 0.00234 92 2S -0.00119 0.01198 0.05029 0.01348 0.00147 93 8 H 1S 0.00000 -0.00014 -0.00012 -0.00051 -0.00001 94 2S 0.00016 -0.00232 -0.00216 -0.00790 -0.00026 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00011 0.00001 0.00048 0.00001 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00001 0.00000 0.00006 0.00014 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00012 0.00035 0.00004 -0.00001 101 12 H 1S 0.00000 -0.00024 -0.00025 -0.00054 0.00000 102 2S 0.00023 -0.00324 -0.00254 -0.00776 -0.00004 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00002 0.00001 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 106 2S 0.00000 0.00007 0.00024 0.00000 -0.00082 6 7 8 9 10 6 3S 0.21736 7 3PX 0.00000 0.03994 8 3PY 0.00000 0.00000 0.05167 9 3PZ 0.00000 0.00000 0.00000 0.15737 10 4XX 0.00177 0.00000 0.00000 0.00000 0.00132 11 4YY -0.00128 0.00000 0.00000 0.00000 -0.00024 12 4ZZ -0.00662 0.00000 0.00000 0.00000 -0.00001 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00023 0.00000 -0.00143 -0.00003 0.00000 17 2S 0.00985 0.00000 0.02001 0.00046 -0.00041 18 2PX 0.00000 0.00965 0.00000 0.00000 0.00000 19 2PY 0.03048 0.00000 0.01991 0.00101 -0.00114 20 2PZ 0.00021 0.00000 0.00104 0.00800 -0.00002 21 3S 0.00165 0.00000 0.01591 -0.00059 -0.00180 22 3PX 0.00000 0.00997 0.00000 0.00000 0.00000 23 3PY 0.01591 0.00000 0.00389 0.00039 -0.00182 24 3PZ -0.00059 0.00000 0.00039 0.00764 -0.00005 25 4XX -0.00180 0.00000 -0.00182 -0.00005 0.00002 26 4YY 0.00348 0.00000 0.00121 0.00019 -0.00002 27 4ZZ -0.00050 0.00000 -0.00041 -0.00007 0.00000 28 4XY 0.00000 0.00024 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00005 0.00000 0.00004 0.00117 0.00000 31 3 C 1S 0.00000 -0.00006 0.00011 0.00000 0.00000 32 2S -0.00033 0.00078 -0.00229 0.00004 0.00000 33 2PX 0.00097 0.00029 0.00011 0.00003 0.00000 34 2PY -0.00270 0.00233 -0.00504 -0.00006 0.00001 35 2PZ -0.00011 -0.00007 -0.00013 -0.00114 0.00000 36 3S 0.00065 -0.00086 -0.00301 0.00062 0.00003 37 3PX 0.00030 -0.00013 -0.00074 0.00002 0.00006 38 3PY -0.00269 0.00143 -0.00169 0.00034 0.00001 39 3PZ -0.00027 -0.00015 -0.00025 -0.00689 -0.00001 40 4XX -0.00017 0.00003 -0.00031 0.00000 0.00000 41 4YY 0.00033 -0.00012 0.00068 0.00002 0.00000 42 4ZZ 0.00000 -0.00003 0.00001 0.00000 0.00000 43 4XY 0.00013 0.00002 0.00014 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 45 4YZ 0.00000 0.00000 0.00001 0.00005 0.00000 46 4 C 1S 0.00003 0.00003 0.00002 0.00000 0.00000 47 2S -0.00051 -0.00057 -0.00029 -0.00004 0.00000 48 2PX -0.00158 -0.00093 -0.00111 0.00000 0.00000 49 2PY -0.00017 -0.00040 0.00018 -0.00005 0.00000 50 2PZ -0.00004 -0.00004 -0.00003 0.00003 0.00000 51 3S -0.00430 -0.00211 -0.00206 -0.00008 0.00001 52 3PX -0.00609 -0.00116 -0.00274 0.00046 0.00006 53 3PY -0.00037 -0.00025 0.00019 -0.00006 -0.00007 54 3PZ -0.00017 -0.00013 -0.00007 -0.00020 0.00000 55 4XX 0.00000 0.00008 -0.00008 0.00000 0.00000 56 4YY 0.00000 -0.00006 0.00002 0.00000 0.00000 57 4ZZ 0.00002 0.00001 0.00002 0.00000 0.00000 58 4XY 0.00002 0.00003 0.00003 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00001 0.00007 0.00000 0.00000 0.00000 62 2S -0.00064 -0.00176 0.00000 0.00002 0.00002 63 2PX -0.00180 -0.00145 -0.00001 -0.00009 0.00016 64 2PY 0.00000 0.00000 0.00011 0.00000 0.00000 65 2PZ 0.00017 0.00017 0.00000 -0.00123 0.00001 66 3S -0.00090 -0.00657 0.00000 0.00079 0.00041 67 3PX -0.00306 -0.00270 -0.00002 0.00068 0.00098 68 3PY 0.00000 0.00000 0.00062 0.00000 0.00000 69 3PZ 0.00041 -0.00011 0.00000 -0.00350 0.00005 70 4XX 0.00023 0.00039 0.00000 0.00011 0.00000 71 4YY -0.00007 -0.00011 0.00000 0.00004 0.00000 72 4ZZ -0.00002 -0.00002 0.00000 -0.00005 0.00000 73 4XY 0.00000 0.00000 -0.00008 0.00000 0.00000 74 4XZ -0.00001 0.00001 0.00000 0.00023 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.00009 -0.00094 -0.00058 0.00001 -0.00012 77 2S 0.00864 0.01470 0.00553 0.00000 0.00151 78 2PX 0.01530 0.00169 0.01402 0.00025 -0.00122 79 2PY 0.01042 0.00579 -0.00013 -0.00014 0.00247 80 2PZ -0.00001 0.00021 -0.00012 0.05095 0.00001 81 3S -0.00273 0.01301 0.00210 -0.00031 0.00097 82 3PX 0.00422 -0.00045 0.00844 0.00032 -0.00043 83 3PY 0.00724 0.00220 0.00192 -0.00021 0.00054 84 3PZ -0.00004 0.00023 -0.00015 0.08675 0.00002 85 4XX 0.00209 -0.00068 0.00089 0.00003 0.00017 86 4YY -0.00117 0.00005 -0.00057 0.00000 -0.00024 87 4ZZ -0.00066 -0.00046 -0.00019 -0.00001 -0.00002 88 4XY 0.00050 0.00005 -0.00005 0.00000 -0.00012 89 4XZ 0.00000 0.00000 0.00000 0.00128 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00035 0.00000 91 7 H 1S 0.04118 0.03200 0.00844 0.00098 0.00399 92 2S 0.03139 0.02649 0.00792 0.00077 0.00420 93 8 H 1S -0.00422 0.00042 -0.00299 -0.00017 0.00000 94 2S -0.01627 0.00060 -0.01160 -0.00075 0.00017 95 9 H 1S 0.00008 -0.00004 0.00027 0.00000 0.00000 96 2S 0.00123 -0.00036 0.00324 0.00005 -0.00001 97 10 H 1S 0.00006 0.00007 0.00007 0.00004 0.00000 98 2S 0.00080 0.00059 0.00066 0.00131 0.00000 99 11 H 1S 0.00008 0.00010 0.00004 -0.00001 0.00000 100 2S 0.00092 0.00124 0.00040 -0.00010 -0.00002 101 12 H 1S -0.00315 -0.00047 -0.00079 0.00000 -0.00003 102 2S -0.00960 -0.00217 -0.00606 -0.00003 -0.00068 103 13 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 104 2S 0.00029 0.00038 0.00011 -0.00005 0.00000 105 14 H 1S -0.00011 -0.00015 0.00000 -0.00076 0.00000 106 2S -0.00055 0.00001 -0.00001 -0.00523 -0.00003 11 12 13 14 15 11 4YY 0.00129 12 4ZZ 0.00008 0.00088 13 4XY 0.00000 0.00000 0.00134 14 4XZ 0.00000 0.00000 0.00000 0.00045 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00063 16 2 C 1S -0.00019 0.00000 0.00000 0.00000 -0.00001 17 2S 0.00328 -0.00025 0.00000 0.00000 0.00013 18 2PX 0.00000 0.00000 0.00155 0.00004 0.00000 19 2PY 0.00233 -0.00053 0.00000 0.00000 0.00031 20 2PZ 0.00028 0.00002 0.00000 0.00000 0.00130 21 3S 0.00348 -0.00050 0.00000 0.00000 0.00005 22 3PX 0.00000 0.00000 0.00024 0.00000 0.00000 23 3PY 0.00121 -0.00041 0.00000 0.00000 0.00004 24 3PZ 0.00019 -0.00007 0.00000 0.00000 0.00117 25 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 26 4YY -0.00002 -0.00006 0.00000 0.00000 0.00000 27 4ZZ -0.00006 0.00001 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.00023 -0.00001 0.00000 29 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00010 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00001 0.00000 0.00002 0.00000 0.00000 33 2PX 0.00003 0.00000 0.00003 0.00000 0.00000 34 2PY 0.00004 0.00000 0.00006 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 36 3S 0.00011 0.00002 0.00019 0.00000 0.00000 37 3PX 0.00009 -0.00001 0.00003 0.00000 -0.00001 38 3PY 0.00021 0.00003 0.00019 0.00000 0.00001 39 3PZ 0.00003 -0.00001 -0.00001 -0.00005 0.00031 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00001 0.00001 -0.00002 0.00000 0.00000 52 3PX -0.00006 0.00000 -0.00005 0.00001 0.00000 53 3PY 0.00004 0.00000 0.00001 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX -0.00001 0.00000 0.00000 0.00001 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00012 0.00001 0.00000 0.00002 0.00000 67 3PX -0.00030 0.00004 0.00000 0.00004 0.00000 68 3PY 0.00000 0.00000 -0.00006 0.00000 0.00000 69 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00001 0.00000 -0.00020 0.00000 0.00000 77 2S -0.00050 -0.00044 0.00176 0.00000 0.00001 78 2PX -0.00049 -0.00066 0.00215 0.00000 0.00002 79 2PY -0.00045 -0.00030 -0.00005 0.00001 0.00000 80 2PZ 0.00000 0.00000 0.00001 0.00177 0.00079 81 3S -0.00057 -0.00084 0.00085 -0.00001 0.00000 82 3PX -0.00048 -0.00042 0.00009 0.00000 0.00000 83 3PY -0.00064 -0.00031 -0.00002 0.00000 0.00000 84 3PZ -0.00002 0.00000 0.00000 0.00108 0.00057 85 4XX -0.00019 -0.00003 -0.00017 0.00000 0.00000 86 4YY 0.00006 0.00001 0.00002 0.00000 0.00000 87 4ZZ 0.00000 0.00002 -0.00004 0.00000 0.00000 88 4XY 0.00000 -0.00004 0.00004 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00007 0.00003 90 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 91 7 H 1S -0.00096 -0.00072 0.00300 0.00030 0.00006 92 2S -0.00167 -0.00070 0.00068 0.00006 0.00001 93 8 H 1S 0.00001 0.00000 0.00005 0.00000 0.00000 94 2S -0.00025 0.00007 0.00030 0.00001 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00001 -0.00001 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00011 0.00000 0.00006 0.00000 0.00000 102 2S 0.00110 0.00009 0.00016 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 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 0.00000 -0.00002 0.00000 16 17 18 19 20 16 2 C 1S 2.05262 17 2S -0.01389 0.32805 18 2PX 0.00000 0.00000 0.42456 19 2PY 0.00000 0.00000 0.00000 0.40688 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.33770 21 3S -0.02904 0.19853 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.06209 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07711 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12975 25 4XX -0.00156 0.00118 0.00000 0.00000 0.00000 26 4YY -0.00135 -0.00242 0.00000 0.00000 0.00000 27 4ZZ -0.00092 -0.01093 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00078 -0.00274 -0.00095 0.00000 32 2S -0.00077 0.01400 0.03561 0.01308 0.00002 33 2PX -0.00264 0.03583 0.04571 0.03152 0.00050 34 2PY -0.00103 0.01341 0.03122 0.00033 -0.00021 35 2PZ 0.00000 0.00006 0.00048 -0.00023 0.03458 36 3S -0.00060 0.01561 0.03233 0.00676 -0.00016 37 3PX -0.00153 0.01722 0.00346 0.01219 0.00032 38 3PY -0.00069 0.00973 0.01022 0.00003 -0.00019 39 3PZ 0.00000 0.00002 0.00027 -0.00014 0.05095 40 4XX -0.00014 0.00162 -0.00141 0.00236 0.00001 41 4YY 0.00002 -0.00050 -0.00005 -0.00040 0.00000 42 4ZZ 0.00000 -0.00047 -0.00081 -0.00024 0.00000 43 4XY -0.00019 0.00179 0.00251 -0.00004 0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00206 45 4YZ 0.00000 0.00000 0.00001 0.00000 0.00062 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00006 -0.00024 0.00000 0.00000 48 2PX 0.00000 -0.00029 -0.00083 0.00000 -0.00002 49 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 50 2PZ 0.00000 -0.00001 -0.00003 0.00000 -0.00004 51 3S 0.00002 -0.00087 -0.00395 0.00000 0.00015 52 3PX 0.00016 -0.00336 -0.00658 0.00000 0.00027 53 3PY 0.00000 0.00000 0.00001 0.00020 0.00000 54 3PZ 0.00000 -0.00008 -0.00046 0.00000 -0.00066 55 4XX 0.00000 0.00002 0.00012 0.00000 0.00001 56 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00001 -0.00002 -0.00001 0.00000 63 2PX 0.00000 -0.00002 -0.00002 -0.00004 0.00000 64 2PY 0.00000 -0.00001 -0.00004 0.00001 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00003 -0.00049 -0.00048 -0.00058 -0.00001 67 3PX 0.00003 -0.00043 0.00060 -0.00098 0.00015 68 3PY 0.00001 -0.00013 -0.00033 0.00018 -0.00001 69 3PZ 0.00000 -0.00002 -0.00004 -0.00001 -0.00010 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00008 -0.00005 -0.00029 0.00000 78 2PX 0.00000 -0.00010 -0.00004 -0.00024 0.00000 79 2PY 0.00000 -0.00024 -0.00008 -0.00056 -0.00001 80 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00004 81 3S 0.00004 -0.00135 -0.00238 -0.00126 0.00015 82 3PX 0.00006 -0.00111 -0.00024 -0.00200 -0.00004 83 3PY 0.00006 -0.00186 -0.00202 0.00086 0.00017 84 3PZ 0.00000 0.00001 0.00003 -0.00002 -0.00145 85 4XX 0.00000 -0.00001 0.00000 -0.00003 0.00000 86 4YY 0.00000 0.00003 0.00000 0.00013 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00001 0.00000 0.00007 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 91 7 H 1S 0.00000 -0.00014 -0.00012 -0.00051 -0.00001 92 2S 0.00016 -0.00232 -0.00216 -0.00790 -0.00026 93 8 H 1S -0.00199 0.03137 0.07576 0.02064 0.00234 94 2S -0.00119 0.01198 0.05029 0.01348 0.00147 95 9 H 1S 0.00000 -0.00024 -0.00025 -0.00054 0.00000 96 2S 0.00023 -0.00324 -0.00254 -0.00776 -0.00004 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 2S 0.00000 0.00007 0.00024 0.00000 -0.00082 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00002 0.00001 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00011 0.00001 0.00048 0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00012 0.00035 0.00004 -0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00001 0.00000 0.00006 0.00014 21 22 23 24 25 21 3S 0.21736 22 3PX 0.00000 0.03994 23 3PY 0.00000 0.00000 0.05167 24 3PZ 0.00000 0.00000 0.00000 0.15737 25 4XX 0.00177 0.00000 0.00000 0.00000 0.00132 26 4YY -0.00128 0.00000 0.00000 0.00000 -0.00024 27 4ZZ -0.00662 0.00000 0.00000 0.00000 -0.00001 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00009 -0.00094 -0.00058 0.00001 -0.00012 32 2S 0.00864 0.01470 0.00553 0.00000 0.00151 33 2PX 0.01530 0.00169 0.01402 0.00025 -0.00122 34 2PY 0.01042 0.00579 -0.00013 -0.00014 0.00247 35 2PZ -0.00001 0.00021 -0.00012 0.05095 0.00001 36 3S -0.00273 0.01301 0.00210 -0.00031 0.00097 37 3PX 0.00422 -0.00045 0.00844 0.00032 -0.00043 38 3PY 0.00724 0.00220 0.00192 -0.00021 0.00054 39 3PZ -0.00004 0.00023 -0.00015 0.08675 0.00002 40 4XX 0.00209 -0.00068 0.00089 0.00003 0.00017 41 4YY -0.00117 0.00005 -0.00057 0.00000 -0.00024 42 4ZZ -0.00066 -0.00046 -0.00019 -0.00001 -0.00002 43 4XY 0.00050 0.00005 -0.00005 0.00000 -0.00012 44 4XZ 0.00000 0.00000 0.00000 0.00128 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00035 0.00000 46 4 C 1S 0.00001 0.00007 0.00000 0.00000 0.00000 47 2S -0.00064 -0.00176 0.00000 0.00002 0.00002 48 2PX -0.00180 -0.00145 -0.00001 -0.00009 0.00016 49 2PY 0.00000 0.00000 0.00011 0.00000 0.00000 50 2PZ 0.00017 0.00017 0.00000 -0.00123 0.00001 51 3S -0.00090 -0.00657 0.00000 0.00079 0.00041 52 3PX -0.00306 -0.00270 -0.00002 0.00068 0.00098 53 3PY 0.00000 0.00000 0.00062 0.00000 0.00000 54 3PZ 0.00041 -0.00011 0.00000 -0.00350 0.00005 55 4XX 0.00023 0.00039 0.00000 0.00011 0.00000 56 4YY -0.00007 -0.00011 0.00000 0.00004 0.00000 57 4ZZ -0.00002 -0.00002 0.00000 -0.00005 0.00000 58 4XY 0.00000 0.00000 -0.00008 0.00000 0.00000 59 4XZ -0.00001 0.00001 0.00000 0.00023 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00003 0.00003 0.00002 0.00000 0.00000 62 2S -0.00051 -0.00057 -0.00029 -0.00004 0.00000 63 2PX -0.00158 -0.00093 -0.00111 0.00000 0.00000 64 2PY -0.00017 -0.00040 0.00018 -0.00005 0.00000 65 2PZ -0.00004 -0.00004 -0.00003 0.00003 0.00000 66 3S -0.00430 -0.00211 -0.00206 -0.00008 0.00001 67 3PX -0.00609 -0.00116 -0.00274 0.00046 0.00006 68 3PY -0.00037 -0.00025 0.00019 -0.00006 -0.00007 69 3PZ -0.00017 -0.00013 -0.00007 -0.00020 0.00000 70 4XX 0.00000 0.00008 -0.00008 0.00000 0.00000 71 4YY 0.00000 -0.00006 0.00002 0.00000 0.00000 72 4ZZ 0.00002 0.00001 0.00002 0.00000 0.00000 73 4XY 0.00002 0.00003 0.00003 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00006 0.00011 0.00000 0.00000 77 2S -0.00033 0.00078 -0.00229 0.00004 0.00000 78 2PX 0.00097 0.00029 0.00011 0.00003 0.00000 79 2PY -0.00270 0.00233 -0.00504 -0.00006 0.00001 80 2PZ -0.00011 -0.00007 -0.00013 -0.00114 0.00000 81 3S 0.00065 -0.00086 -0.00301 0.00062 0.00003 82 3PX 0.00030 -0.00013 -0.00074 0.00002 0.00006 83 3PY -0.00269 0.00143 -0.00169 0.00034 0.00001 84 3PZ -0.00027 -0.00015 -0.00025 -0.00689 -0.00001 85 4XX -0.00017 0.00003 -0.00031 0.00000 0.00000 86 4YY 0.00033 -0.00012 0.00068 0.00002 0.00000 87 4ZZ 0.00000 -0.00003 0.00001 0.00000 0.00000 88 4XY 0.00013 0.00002 0.00014 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 90 4YZ 0.00000 0.00000 0.00001 0.00005 0.00000 91 7 H 1S -0.00422 0.00042 -0.00299 -0.00017 0.00000 92 2S -0.01627 0.00060 -0.01160 -0.00075 0.00017 93 8 H 1S 0.04118 0.03200 0.00844 0.00098 0.00399 94 2S 0.03139 0.02649 0.00792 0.00077 0.00420 95 9 H 1S -0.00315 -0.00047 -0.00079 0.00000 -0.00003 96 2S -0.00960 -0.00217 -0.00606 -0.00003 -0.00068 97 10 H 1S -0.00011 -0.00015 0.00000 -0.00076 0.00000 98 2S -0.00055 0.00001 -0.00001 -0.00523 -0.00003 99 11 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 100 2S 0.00029 0.00038 0.00011 -0.00005 0.00000 101 12 H 1S 0.00008 -0.00004 0.00027 0.00000 0.00000 102 2S 0.00123 -0.00036 0.00324 0.00005 -0.00001 103 13 H 1S 0.00008 0.00010 0.00004 -0.00001 0.00000 104 2S 0.00092 0.00124 0.00040 -0.00010 -0.00002 105 14 H 1S 0.00006 0.00007 0.00007 0.00004 0.00000 106 2S 0.00080 0.00059 0.00066 0.00131 0.00000 26 27 28 29 30 26 4YY 0.00129 27 4ZZ 0.00008 0.00088 28 4XY 0.00000 0.00000 0.00134 29 4XZ 0.00000 0.00000 0.00000 0.00045 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00063 31 3 C 1S 0.00001 0.00000 -0.00020 0.00000 0.00000 32 2S -0.00050 -0.00044 0.00176 0.00000 0.00001 33 2PX -0.00049 -0.00066 0.00215 0.00000 0.00002 34 2PY -0.00045 -0.00030 -0.00005 0.00001 0.00000 35 2PZ 0.00000 0.00000 0.00001 0.00177 0.00079 36 3S -0.00057 -0.00084 0.00085 -0.00001 0.00000 37 3PX -0.00048 -0.00042 0.00009 0.00000 0.00000 38 3PY -0.00064 -0.00031 -0.00002 0.00000 0.00000 39 3PZ -0.00002 0.00000 0.00000 0.00108 0.00057 40 4XX -0.00019 -0.00003 -0.00017 0.00000 0.00000 41 4YY 0.00006 0.00001 0.00002 0.00000 0.00000 42 4ZZ 0.00000 0.00002 -0.00004 0.00000 0.00000 43 4XY 0.00000 -0.00004 0.00004 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00007 0.00003 45 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX -0.00001 0.00000 0.00000 0.00001 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00012 0.00001 0.00000 0.00002 0.00000 52 3PX -0.00030 0.00004 0.00000 0.00004 0.00000 53 3PY 0.00000 0.00000 -0.00006 0.00000 0.00000 54 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00001 0.00001 -0.00002 0.00000 0.00000 67 3PX -0.00006 0.00000 -0.00005 0.00001 0.00000 68 3PY 0.00004 0.00000 0.00001 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 0.00000 0.00002 0.00000 0.00000 78 2PX 0.00003 0.00000 0.00003 0.00000 0.00000 79 2PY 0.00004 0.00000 0.00006 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 81 3S 0.00011 0.00002 0.00019 0.00000 0.00000 82 3PX 0.00009 -0.00001 0.00003 0.00000 -0.00001 83 3PY 0.00021 0.00003 0.00019 0.00000 0.00001 84 3PZ 0.00003 -0.00001 -0.00001 -0.00005 0.00031 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00001 0.00000 0.00005 0.00000 0.00000 92 2S -0.00025 0.00007 0.00030 0.00001 0.00000 93 8 H 1S -0.00096 -0.00072 0.00300 0.00030 0.00006 94 2S -0.00167 -0.00070 0.00068 0.00006 0.00001 95 9 H 1S 0.00011 0.00000 0.00006 0.00000 0.00000 96 2S 0.00110 0.00009 0.00016 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00001 0.00000 -0.00002 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 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 0.00001 -0.00001 31 32 33 34 35 31 3 C 1S 2.05313 32 2S -0.01404 0.32777 33 2PX 0.00000 0.00000 0.41172 34 2PY 0.00000 0.00000 0.00000 0.41497 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.33537 36 3S -0.03054 0.21524 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07835 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07532 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.13373 40 4XX -0.00129 -0.00323 0.00000 0.00000 0.00000 41 4YY -0.00163 0.00220 0.00000 0.00000 0.00000 42 4ZZ -0.00090 -0.01112 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00020 -0.00099 -0.00030 -0.00006 47 2S -0.00019 0.00504 0.01925 0.00542 0.00120 48 2PX -0.00112 0.02218 0.04320 0.01653 0.00344 49 2PY -0.00030 0.00611 0.01711 0.00004 0.00054 50 2PZ -0.00007 0.00144 0.00385 0.00116 0.00120 51 3S -0.00017 0.00557 0.02412 0.00942 0.00283 52 3PX -0.00161 0.02006 0.01378 0.00978 0.00243 53 3PY -0.00033 0.00390 0.01071 -0.00229 0.00007 54 3PZ -0.00008 0.00119 0.00264 0.00065 0.00062 55 4XX -0.00008 0.00163 -0.00005 0.00153 0.00031 56 4YY 0.00000 -0.00011 -0.00006 -0.00016 0.00002 57 4ZZ 0.00000 -0.00033 -0.00047 -0.00015 0.00003 58 4XY -0.00007 0.00110 0.00168 -0.00002 0.00020 59 4XZ -0.00001 0.00020 0.00029 0.00015 0.00065 60 4YZ 0.00000 0.00006 0.00017 0.00000 0.00018 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00003 -0.00005 -0.00011 0.00000 63 2PX 0.00000 -0.00004 -0.00005 -0.00005 0.00000 64 2PY 0.00000 -0.00015 -0.00016 -0.00033 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00001 -0.00023 -0.00085 -0.00200 -0.00003 67 3PX 0.00001 -0.00015 -0.00030 0.00056 0.00022 68 3PY 0.00012 -0.00192 -0.00152 -0.00309 0.00011 69 3PZ 0.00000 0.00000 -0.00001 -0.00015 -0.00011 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00002 0.00002 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00001 0.00003 0.00004 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 -0.00002 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 -0.00002 0.00000 -0.00007 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 81 3S 0.00003 -0.00069 0.00000 -0.00153 0.00004 82 3PX 0.00000 0.00000 -0.00024 0.00000 0.00000 83 3PY 0.00005 -0.00094 0.00000 -0.00120 0.00003 84 3PZ 0.00000 0.00001 0.00000 -0.00004 -0.00139 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00014 0.00025 0.00027 -0.00001 93 8 H 1S 0.00000 -0.00023 -0.00077 -0.00001 -0.00001 94 2S 0.00026 -0.00360 -0.01131 -0.00006 -0.00016 95 9 H 1S -0.00200 0.03168 0.00000 0.09693 0.00122 96 2S -0.00130 0.01396 0.00000 0.06283 0.00082 97 10 H 1S 0.00000 -0.00017 -0.00028 -0.00006 -0.00015 98 2S 0.00019 -0.00314 -0.00291 -0.00084 -0.00452 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00011 0.00017 0.00019 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 -0.00013 -0.00052 0.00000 0.00000 104 2S 0.00014 -0.00211 -0.00712 0.00001 -0.00003 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00014 0.00003 -0.00011 0.00055 36 37 38 39 40 36 3S 0.24458 37 3PX 0.00000 0.05309 38 3PY 0.00000 0.00000 0.04866 39 3PZ 0.00000 0.00000 0.00000 0.16998 40 4XX -0.00322 0.00000 0.00000 0.00000 0.00136 41 4YY 0.00313 0.00000 0.00000 0.00000 -0.00034 42 4ZZ -0.00726 0.00000 0.00000 0.00000 0.00010 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00022 -0.00047 -0.00017 -0.00009 -0.00007 47 2S 0.00306 0.00926 0.00371 0.00115 0.00142 48 2PX 0.02196 0.00903 0.00344 0.00136 -0.00058 49 2PY 0.00386 0.01005 -0.00088 -0.00015 0.00143 50 2PZ 0.00053 0.00204 -0.00005 -0.00062 0.00030 51 3S -0.00517 0.00988 0.00587 0.00365 0.00257 52 3PX 0.01569 0.00059 0.00174 0.00119 -0.00012 53 3PY 0.00143 0.00773 -0.00123 -0.00037 0.00101 54 3PZ 0.00019 0.00162 -0.00007 -0.00248 0.00021 55 4XX 0.00170 0.00025 0.00045 0.00031 0.00010 56 4YY -0.00009 -0.00003 -0.00039 0.00016 -0.00007 57 4ZZ -0.00074 -0.00073 0.00004 -0.00026 -0.00002 58 4XY 0.00056 0.00018 0.00011 0.00006 -0.00010 59 4XZ 0.00012 0.00003 0.00003 0.00077 -0.00003 60 4YZ 0.00002 0.00005 0.00000 0.00020 0.00002 61 5 C 1S 0.00000 0.00005 0.00003 0.00000 0.00000 62 2S -0.00027 -0.00080 -0.00072 -0.00010 0.00000 63 2PX -0.00054 -0.00049 0.00065 0.00004 0.00000 64 2PY -0.00180 -0.00231 -0.00135 -0.00010 -0.00001 65 2PZ 0.00007 0.00004 0.00008 0.00026 0.00000 66 3S 0.00111 -0.00278 -0.00264 -0.00026 -0.00008 67 3PX 0.00032 -0.00007 0.00289 0.00052 0.00000 68 3PY -0.00488 -0.00347 -0.00285 -0.00001 -0.00023 69 3PZ 0.00021 0.00004 0.00002 0.00026 0.00000 70 4XX 0.00001 0.00006 -0.00001 -0.00001 0.00000 71 4YY 0.00007 0.00003 0.00011 -0.00002 0.00000 72 4ZZ -0.00005 -0.00002 -0.00008 0.00001 0.00000 73 4XY 0.00009 0.00007 0.00004 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00000 75 4YZ 0.00000 -0.00001 0.00000 0.00005 0.00000 76 6 C 1S 0.00003 0.00000 0.00005 0.00000 0.00000 77 2S -0.00069 0.00000 -0.00094 0.00001 0.00000 78 2PX 0.00000 -0.00024 0.00000 0.00000 0.00000 79 2PY -0.00153 0.00000 -0.00120 -0.00004 0.00000 80 2PZ 0.00004 0.00000 0.00003 -0.00139 0.00000 81 3S -0.00539 0.00000 -0.00555 0.00018 0.00002 82 3PX 0.00000 -0.00056 0.00000 0.00000 0.00000 83 3PY -0.00555 0.00000 -0.00317 0.00004 0.00001 84 3PZ 0.00018 0.00000 0.00004 -0.00830 0.00000 85 4XX 0.00002 0.00000 0.00001 0.00000 0.00000 86 4YY 0.00001 0.00000 0.00003 0.00000 0.00000 87 4ZZ 0.00001 0.00000 0.00002 0.00000 0.00000 88 4XY 0.00000 -0.00004 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00011 0.00016 0.00009 -0.00001 0.00000 92 2S 0.00174 0.00179 0.00145 -0.00013 0.00001 93 8 H 1S -0.00410 -0.00227 -0.00020 -0.00002 0.00016 94 2S -0.01541 -0.01220 -0.00059 -0.00013 0.00098 95 9 H 1S 0.03862 -0.00001 0.04510 0.00044 -0.00130 96 2S 0.02299 0.00000 0.04193 0.00038 -0.00354 97 10 H 1S -0.00108 -0.00220 0.00040 -0.00308 0.00000 98 2S -0.00438 -0.00436 0.00034 -0.01565 -0.00024 99 11 H 1S 0.00006 0.00015 0.00001 0.00001 0.00000 100 2S 0.00093 0.00165 0.00053 0.00000 0.00001 101 12 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 102 2S 0.00016 0.00000 0.00010 0.00001 0.00000 103 13 H 1S -0.00262 -0.00179 0.00003 -0.00006 0.00012 104 2S -0.00879 -0.00696 0.00002 -0.00027 0.00078 105 14 H 1S -0.00016 -0.00009 -0.00025 0.00027 0.00000 106 2S -0.00131 -0.00004 -0.00081 0.00358 -0.00002 41 42 43 44 45 41 4YY 0.00182 42 4ZZ -0.00004 0.00093 43 4XY 0.00000 0.00000 0.00094 44 4XZ 0.00000 0.00000 0.00000 0.00074 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00022 46 4 C 1S 0.00000 0.00000 -0.00006 -0.00001 0.00000 47 2S -0.00022 -0.00015 0.00104 0.00016 0.00004 48 2PX -0.00030 -0.00035 0.00172 0.00029 0.00011 49 2PY -0.00018 -0.00007 -0.00004 0.00013 0.00000 50 2PZ -0.00001 0.00003 0.00014 0.00071 0.00012 51 3S -0.00123 -0.00027 0.00063 0.00006 0.00002 52 3PX -0.00079 -0.00036 0.00024 0.00002 0.00003 53 3PY -0.00060 0.00000 0.00002 0.00004 0.00001 54 3PZ -0.00003 -0.00011 0.00005 0.00050 0.00007 55 4XX -0.00010 -0.00004 -0.00006 -0.00003 0.00000 56 4YY 0.00002 0.00000 0.00000 -0.00003 0.00000 57 4ZZ 0.00000 0.00002 -0.00002 -0.00001 0.00000 58 4XY 0.00001 -0.00002 0.00002 0.00002 0.00000 59 4XZ 0.00001 0.00000 0.00001 -0.00006 0.00001 60 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00001 0.00000 0.00001 0.00000 0.00000 63 2PX 0.00001 0.00000 0.00001 0.00000 0.00000 64 2PY 0.00006 0.00000 0.00005 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00017 -0.00001 0.00006 0.00000 0.00000 67 3PX -0.00001 0.00000 0.00000 0.00000 0.00001 68 3PY 0.00054 -0.00003 0.00012 0.00001 0.00000 69 3PZ 0.00002 0.00000 0.00001 0.00000 0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00001 0.00001 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 83 3PY 0.00003 0.00002 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00002 0.00000 0.00000 0.00000 0.00000 93 8 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 94 2S -0.00043 0.00013 -0.00007 0.00002 0.00000 95 9 H 1S 0.00741 -0.00072 0.00000 0.00000 0.00017 96 2S 0.00656 -0.00078 0.00000 0.00000 0.00003 97 10 H 1S 0.00000 0.00003 0.00000 0.00009 0.00001 98 2S 0.00005 0.00036 -0.00005 0.00036 0.00001 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00001 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S -0.00001 0.00000 0.00000 0.00001 0.00000 104 2S -0.00025 -0.00005 -0.00003 0.00003 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00003 -0.00001 -0.00002 0.00000 46 47 48 49 50 46 4 C 1S 2.05057 47 2S -0.01171 0.30585 48 2PX 0.00000 0.00000 0.39556 49 2PY 0.00000 0.00000 0.00000 0.38813 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.40177 51 3S -0.03405 0.22795 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.10393 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.09597 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.10449 55 4XX -0.00134 -0.00191 0.00000 0.00000 0.00000 56 4YY -0.00123 -0.00378 0.00000 0.00000 0.00000 57 4ZZ -0.00141 -0.00045 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00015 0.00000 -0.00107 -0.00012 62 2S -0.00015 0.00387 0.00000 0.02218 0.00254 63 2PX 0.00000 0.00000 0.00068 0.00000 0.00000 64 2PY -0.00107 0.02218 0.00000 0.06443 0.00889 65 2PZ -0.00012 0.00254 0.00000 0.00889 -0.00092 66 3S 0.00020 0.00234 0.00000 0.02770 0.00239 67 3PX 0.00000 0.00000 0.00019 0.00000 0.00000 68 3PY -0.00141 0.01837 0.00000 0.02478 0.00542 69 3PZ -0.00018 0.00255 0.00000 0.00600 -0.00196 70 4XX 0.00000 -0.00023 0.00000 -0.00070 -0.00001 71 4YY -0.00010 0.00216 0.00000 0.00123 0.00094 72 4ZZ 0.00000 -0.00024 0.00000 -0.00039 0.00001 73 4XY 0.00000 0.00000 0.00109 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00005 0.00000 0.00000 75 4YZ -0.00003 0.00050 0.00000 0.00105 0.00029 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00003 -0.00004 -0.00015 0.00000 78 2PX 0.00000 -0.00005 -0.00005 -0.00016 0.00000 79 2PY 0.00000 -0.00011 -0.00005 -0.00033 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 -0.00027 -0.00054 -0.00180 0.00007 82 3PX 0.00005 -0.00080 -0.00049 -0.00231 0.00004 83 3PY 0.00003 -0.00072 0.00065 -0.00135 0.00008 84 3PZ 0.00000 -0.00010 0.00004 -0.00010 0.00026 85 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 86 4YY 0.00000 0.00001 0.00001 0.00006 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00001 0.00001 0.00005 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00009 0.00044 0.00002 0.00002 95 9 H 1S 0.00000 -0.00012 -0.00019 -0.00032 -0.00002 96 2S 0.00015 -0.00233 -0.00340 -0.00552 -0.00041 97 10 H 1S -0.00159 0.02636 0.00195 0.00003 0.09365 98 2S -0.00043 0.00858 0.00112 0.00002 0.06135 99 11 H 1S 0.00000 -0.00012 -0.00008 -0.00042 0.00000 100 2S 0.00013 -0.00208 -0.00110 -0.00629 0.00001 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00007 0.00003 0.00031 0.00000 103 13 H 1S -0.00170 0.02778 0.05708 0.02347 0.01731 104 2S -0.00067 0.01076 0.03650 0.01576 0.01169 105 14 H 1S 0.00000 -0.00014 0.00000 -0.00018 -0.00031 106 2S 0.00013 -0.00241 -0.00002 -0.00264 -0.00530 51 52 53 54 55 51 3S 0.28464 52 3PX 0.00000 0.09149 53 3PY 0.00000 0.00000 0.07637 54 3PZ 0.00000 0.00000 0.00000 0.08499 55 4XX -0.00046 0.00000 0.00000 0.00000 0.00125 56 4YY -0.00295 0.00000 0.00000 0.00000 -0.00002 57 4ZZ -0.00026 0.00000 0.00000 0.00000 -0.00020 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00020 0.00000 -0.00141 -0.00018 0.00000 62 2S 0.00234 0.00000 0.01837 0.00255 -0.00023 63 2PX 0.00000 0.00019 0.00000 0.00000 0.00000 64 2PY 0.02770 0.00000 0.02478 0.00600 -0.00070 65 2PZ 0.00239 0.00000 0.00542 -0.00196 -0.00001 66 3S -0.00686 0.00000 0.02152 0.00213 -0.00099 67 3PX 0.00000 -0.00248 0.00000 0.00000 0.00000 68 3PY 0.02152 0.00000 0.00846 0.00452 -0.00148 69 3PZ 0.00213 0.00000 0.00452 -0.00281 -0.00008 70 4XX -0.00099 0.00000 -0.00148 -0.00008 0.00001 71 4YY 0.00305 0.00000 0.00096 0.00066 0.00001 72 4ZZ -0.00073 0.00000 -0.00060 -0.00032 -0.00001 73 4XY 0.00000 0.00070 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00009 0.00000 0.00000 0.00000 75 4YZ 0.00028 0.00000 0.00016 0.00030 -0.00002 76 6 C 1S 0.00001 0.00001 0.00012 0.00000 0.00000 77 2S -0.00023 -0.00015 -0.00192 0.00000 0.00000 78 2PX -0.00085 -0.00030 -0.00152 -0.00001 0.00000 79 2PY -0.00200 0.00056 -0.00309 -0.00015 0.00000 80 2PZ -0.00003 0.00022 0.00011 -0.00011 0.00000 81 3S 0.00111 0.00032 -0.00488 0.00021 0.00001 82 3PX -0.00278 -0.00007 -0.00347 0.00004 0.00006 83 3PY -0.00264 0.00289 -0.00285 0.00002 -0.00001 84 3PZ -0.00026 0.00052 -0.00001 0.00026 -0.00001 85 4XX -0.00008 0.00000 -0.00023 0.00000 0.00000 86 4YY 0.00017 -0.00001 0.00054 0.00002 0.00000 87 4ZZ -0.00001 0.00000 -0.00003 0.00000 0.00000 88 4XY 0.00006 0.00000 0.00012 0.00001 0.00000 89 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 90 4YZ 0.00000 0.00001 0.00000 0.00001 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00007 -0.00012 -0.00005 0.00000 0.00000 93 8 H 1S 0.00009 0.00025 0.00002 0.00001 0.00000 94 2S 0.00148 0.00365 0.00025 0.00016 -0.00001 95 9 H 1S -0.00333 -0.00221 -0.00256 -0.00023 -0.00001 96 2S -0.01237 -0.00807 -0.01008 -0.00084 -0.00044 97 10 H 1S 0.03058 0.00176 0.00007 0.06164 -0.00095 98 2S 0.00317 0.00127 0.00006 0.06228 -0.00265 99 11 H 1S -0.00231 -0.00033 -0.00251 0.00000 0.00001 100 2S -0.00715 -0.00133 -0.00987 0.00000 0.00027 101 12 H 1S 0.00005 -0.00001 0.00018 0.00000 0.00000 102 2S 0.00073 0.00001 0.00241 0.00001 0.00000 103 13 H 1S 0.03186 0.03594 0.01430 0.00988 0.00210 104 2S 0.00795 0.03430 0.01458 0.01045 0.00285 105 14 H 1S -0.00169 -0.00020 -0.00177 -0.00201 0.00000 106 2S -0.00623 -0.00042 -0.00496 -0.00932 -0.00018 56 57 58 59 60 56 4YY 0.00120 57 4ZZ -0.00020 0.00192 58 4XY 0.00000 0.00000 0.00130 59 4XZ 0.00000 0.00000 0.00000 0.00072 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00058 61 5 C 1S -0.00010 0.00000 0.00000 0.00000 -0.00003 62 2S 0.00216 -0.00024 0.00000 0.00000 0.00050 63 2PX 0.00000 0.00000 0.00109 0.00005 0.00000 64 2PY 0.00123 -0.00039 0.00000 0.00000 0.00105 65 2PZ 0.00094 0.00001 0.00000 0.00000 0.00029 66 3S 0.00305 -0.00073 0.00000 0.00000 0.00028 67 3PX 0.00000 0.00000 0.00070 0.00009 0.00000 68 3PY 0.00096 -0.00060 0.00000 0.00000 0.00016 69 3PZ 0.00066 -0.00032 0.00000 0.00000 0.00030 70 4XX 0.00001 -0.00001 0.00000 0.00000 -0.00002 71 4YY 0.00002 -0.00007 0.00000 0.00000 -0.00003 72 4ZZ -0.00007 0.00003 0.00000 0.00000 -0.00001 73 4XY 0.00000 0.00000 -0.00016 0.00002 0.00000 74 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 75 4YZ -0.00003 -0.00001 0.00000 0.00000 -0.00002 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00001 0.00000 0.00000 78 2PX 0.00002 0.00000 0.00003 0.00000 0.00000 79 2PY 0.00002 0.00000 0.00004 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00007 -0.00005 0.00009 0.00000 0.00000 82 3PX 0.00003 -0.00002 0.00007 0.00000 -0.00001 83 3PY 0.00011 -0.00008 0.00004 0.00000 0.00000 84 3PZ -0.00002 0.00001 0.00000 -0.00005 0.00005 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00004 0.00000 0.00003 0.00000 0.00000 96 2S 0.00054 0.00010 0.00006 0.00000 -0.00001 97 10 H 1S -0.00097 0.00747 0.00000 0.00037 0.00002 98 2S -0.00250 0.00708 0.00000 0.00012 0.00001 99 11 H 1S 0.00006 0.00000 0.00005 0.00000 0.00000 100 2S 0.00018 -0.00022 0.00022 0.00000 -0.00001 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 103 13 H 1S -0.00046 -0.00071 0.00263 0.00158 0.00071 104 2S -0.00039 -0.00171 0.00056 0.00035 0.00015 105 14 H 1S -0.00001 0.00005 0.00000 0.00000 0.00007 106 2S -0.00045 0.00091 0.00001 -0.00002 0.00021 61 62 63 64 65 61 5 C 1S 2.05057 62 2S -0.01171 0.30585 63 2PX 0.00000 0.00000 0.39556 64 2PY 0.00000 0.00000 0.00000 0.38813 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.40177 66 3S -0.03405 0.22795 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.10393 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.09597 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.10449 70 4XX -0.00134 -0.00191 0.00000 0.00000 0.00000 71 4YY -0.00123 -0.00378 0.00000 0.00000 0.00000 72 4ZZ -0.00141 -0.00045 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00019 -0.00112 -0.00030 -0.00007 77 2S -0.00020 0.00504 0.02218 0.00611 0.00144 78 2PX -0.00099 0.01925 0.04320 0.01711 0.00385 79 2PY -0.00030 0.00542 0.01653 0.00004 0.00116 80 2PZ -0.00006 0.00120 0.00344 0.00054 0.00120 81 3S 0.00022 0.00306 0.02196 0.00386 0.00053 82 3PX -0.00047 0.00926 0.00903 0.01005 0.00204 83 3PY -0.00017 0.00371 0.00344 -0.00088 -0.00005 84 3PZ -0.00009 0.00115 0.00136 -0.00015 -0.00062 85 4XX -0.00007 0.00142 -0.00058 0.00143 0.00030 86 4YY 0.00000 -0.00022 -0.00030 -0.00018 -0.00001 87 4ZZ 0.00000 -0.00015 -0.00035 -0.00007 0.00003 88 4XY -0.00006 0.00104 0.00172 -0.00004 0.00014 89 4XZ -0.00001 0.00016 0.00029 0.00013 0.00071 90 4YZ 0.00000 0.00004 0.00011 0.00000 0.00012 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00009 0.00044 0.00002 0.00002 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00007 0.00003 0.00031 0.00000 97 10 H 1S 0.00000 -0.00014 0.00000 -0.00018 -0.00031 98 2S 0.00013 -0.00241 -0.00002 -0.00264 -0.00530 99 11 H 1S -0.00170 0.02778 0.05708 0.02347 0.01731 100 2S -0.00067 0.01076 0.03650 0.01576 0.01169 101 12 H 1S 0.00000 -0.00012 -0.00019 -0.00032 -0.00002 102 2S 0.00015 -0.00233 -0.00340 -0.00552 -0.00041 103 13 H 1S 0.00000 -0.00012 -0.00008 -0.00042 0.00000 104 2S 0.00013 -0.00208 -0.00110 -0.00629 0.00001 105 14 H 1S -0.00159 0.02636 0.00195 0.00003 0.09365 106 2S -0.00043 0.00858 0.00112 0.00002 0.06135 66 67 68 69 70 66 3S 0.28464 67 3PX 0.00000 0.09149 68 3PY 0.00000 0.00000 0.07637 69 3PZ 0.00000 0.00000 0.00000 0.08499 70 4XX -0.00046 0.00000 0.00000 0.00000 0.00125 71 4YY -0.00295 0.00000 0.00000 0.00000 -0.00002 72 4ZZ -0.00026 0.00000 0.00000 0.00000 -0.00020 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.00017 -0.00161 -0.00033 -0.00008 -0.00008 77 2S 0.00557 0.02006 0.00390 0.00119 0.00163 78 2PX 0.02412 0.01378 0.01071 0.00264 -0.00005 79 2PY 0.00942 0.00978 -0.00229 0.00065 0.00153 80 2PZ 0.00283 0.00243 0.00007 0.00062 0.00031 81 3S -0.00517 0.01569 0.00143 0.00019 0.00170 82 3PX 0.00988 0.00059 0.00773 0.00162 0.00025 83 3PY 0.00587 0.00174 -0.00123 -0.00007 0.00045 84 3PZ 0.00365 0.00119 -0.00037 -0.00248 0.00031 85 4XX 0.00257 -0.00012 0.00101 0.00021 0.00010 86 4YY -0.00123 -0.00079 -0.00060 -0.00003 -0.00010 87 4ZZ -0.00027 -0.00036 0.00000 -0.00011 -0.00004 88 4XY 0.00063 0.00024 0.00002 0.00005 -0.00006 89 4XZ 0.00006 0.00002 0.00004 0.00050 -0.00003 90 4YZ 0.00002 0.00003 0.00001 0.00007 0.00000 91 7 H 1S 0.00009 0.00025 0.00002 0.00001 0.00000 92 2S 0.00148 0.00365 0.00025 0.00016 -0.00001 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00007 -0.00012 -0.00005 0.00000 0.00000 95 9 H 1S 0.00005 -0.00001 0.00018 0.00000 0.00000 96 2S 0.00073 0.00001 0.00241 0.00001 0.00000 97 10 H 1S -0.00169 -0.00020 -0.00177 -0.00201 0.00000 98 2S -0.00623 -0.00042 -0.00496 -0.00932 -0.00018 99 11 H 1S 0.03186 0.03594 0.01430 0.00988 0.00210 100 2S 0.00795 0.03430 0.01458 0.01045 0.00285 101 12 H 1S -0.00333 -0.00221 -0.00256 -0.00023 -0.00001 102 2S -0.01237 -0.00807 -0.01008 -0.00084 -0.00044 103 13 H 1S -0.00231 -0.00033 -0.00251 0.00000 0.00001 104 2S -0.00715 -0.00133 -0.00987 0.00000 0.00027 105 14 H 1S 0.03058 0.00176 0.00007 0.06164 -0.00095 106 2S 0.00317 0.00127 0.00006 0.06228 -0.00265 71 72 73 74 75 71 4YY 0.00120 72 4ZZ -0.00020 0.00192 73 4XY 0.00000 0.00000 0.00130 74 4XZ 0.00000 0.00000 0.00000 0.00072 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00058 76 6 C 1S 0.00000 0.00000 -0.00007 -0.00001 0.00000 77 2S -0.00011 -0.00033 0.00110 0.00020 0.00006 78 2PX -0.00006 -0.00047 0.00168 0.00029 0.00017 79 2PY -0.00016 -0.00015 -0.00002 0.00015 0.00000 80 2PZ 0.00002 0.00003 0.00020 0.00065 0.00018 81 3S -0.00009 -0.00074 0.00056 0.00012 0.00002 82 3PX -0.00003 -0.00073 0.00018 0.00003 0.00005 83 3PY -0.00039 0.00004 0.00011 0.00003 0.00000 84 3PZ 0.00016 -0.00026 0.00006 0.00077 0.00020 85 4XX -0.00007 -0.00002 -0.00010 -0.00003 0.00002 86 4YY 0.00002 0.00000 0.00001 0.00001 0.00000 87 4ZZ 0.00000 0.00002 -0.00002 0.00000 0.00000 88 4XY 0.00000 -0.00002 0.00002 0.00001 0.00000 89 4XZ -0.00003 -0.00001 0.00002 -0.00006 -0.00001 90 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 97 10 H 1S -0.00001 0.00005 0.00000 0.00000 0.00007 98 2S -0.00045 0.00091 0.00001 -0.00002 0.00021 99 11 H 1S -0.00046 -0.00071 0.00263 0.00158 0.00071 100 2S -0.00039 -0.00171 0.00056 0.00035 0.00015 101 12 H 1S 0.00004 0.00000 0.00003 0.00000 0.00000 102 2S 0.00054 0.00010 0.00006 0.00000 -0.00001 103 13 H 1S 0.00006 0.00000 0.00005 0.00000 0.00000 104 2S 0.00018 -0.00022 0.00022 0.00000 -0.00001 105 14 H 1S -0.00097 0.00747 0.00000 0.00037 0.00002 106 2S -0.00250 0.00708 0.00000 0.00012 0.00001 76 77 78 79 80 76 6 C 1S 2.05313 77 2S -0.01404 0.32777 78 2PX 0.00000 0.00000 0.41172 79 2PY 0.00000 0.00000 0.00000 0.41497 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.33537 81 3S -0.03054 0.21524 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.07835 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.07532 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.13373 85 4XX -0.00129 -0.00323 0.00000 0.00000 0.00000 86 4YY -0.00163 0.00220 0.00000 0.00000 0.00000 87 4ZZ -0.00090 -0.01112 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00023 -0.00077 -0.00001 -0.00001 92 2S 0.00026 -0.00360 -0.01131 -0.00006 -0.00016 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00014 0.00025 0.00027 -0.00001 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 -0.00014 0.00003 -0.00011 0.00055 99 11 H 1S 0.00000 -0.00013 -0.00052 0.00000 0.00000 100 2S 0.00014 -0.00211 -0.00712 0.00001 -0.00003 101 12 H 1S -0.00200 0.03168 0.00000 0.09693 0.00122 102 2S -0.00130 0.01396 0.00000 0.06283 0.00082 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00011 0.00017 0.00019 0.00000 105 14 H 1S 0.00000 -0.00017 -0.00028 -0.00006 -0.00015 106 2S 0.00019 -0.00314 -0.00291 -0.00084 -0.00452 81 82 83 84 85 81 3S 0.24458 82 3PX 0.00000 0.05309 83 3PY 0.00000 0.00000 0.04866 84 3PZ 0.00000 0.00000 0.00000 0.16998 85 4XX -0.00322 0.00000 0.00000 0.00000 0.00136 86 4YY 0.00313 0.00000 0.00000 0.00000 -0.00034 87 4ZZ -0.00726 0.00000 0.00000 0.00000 0.00010 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00410 -0.00227 -0.00020 -0.00002 0.00016 92 2S -0.01541 -0.01220 -0.00059 -0.00013 0.00098 93 8 H 1S 0.00011 0.00016 0.00009 -0.00001 0.00000 94 2S 0.00174 0.00179 0.00145 -0.00013 0.00001 95 9 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 96 2S 0.00016 0.00000 0.00010 0.00001 0.00000 97 10 H 1S -0.00016 -0.00009 -0.00025 0.00027 0.00000 98 2S -0.00131 -0.00004 -0.00081 0.00358 -0.00002 99 11 H 1S -0.00262 -0.00179 0.00003 -0.00006 0.00012 100 2S -0.00879 -0.00696 0.00002 -0.00027 0.00078 101 12 H 1S 0.03862 -0.00001 0.04510 0.00044 -0.00130 102 2S 0.02299 0.00000 0.04193 0.00038 -0.00354 103 13 H 1S 0.00006 0.00015 0.00001 0.00001 0.00000 104 2S 0.00093 0.00165 0.00053 0.00000 0.00001 105 14 H 1S -0.00108 -0.00220 0.00040 -0.00308 0.00000 106 2S -0.00438 -0.00436 0.00034 -0.01565 -0.00024 86 87 88 89 90 86 4YY 0.00182 87 4ZZ -0.00004 0.00093 88 4XY 0.00000 0.00000 0.00094 89 4XZ 0.00000 0.00000 0.00000 0.00074 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00022 91 7 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 92 2S -0.00043 0.00013 -0.00007 0.00002 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00001 0.00003 -0.00001 -0.00002 0.00000 99 11 H 1S -0.00001 0.00000 0.00000 0.00001 0.00000 100 2S -0.00025 -0.00005 -0.00003 0.00003 0.00000 101 12 H 1S 0.00741 -0.00072 0.00000 0.00000 0.00017 102 2S 0.00656 -0.00078 0.00000 0.00000 0.00003 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00001 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00003 0.00000 0.00009 0.00001 106 2S 0.00005 0.00036 -0.00005 0.00036 0.00001 91 92 93 94 95 91 7 H 1S 0.21739 92 2S 0.11592 0.16574 93 8 H 1S -0.00001 -0.00068 0.21739 94 2S -0.00068 -0.00373 0.11592 0.16574 95 9 H 1S 0.00000 0.00000 -0.00002 -0.00103 0.21637 96 2S 0.00000 -0.00016 -0.00114 -0.00584 0.11352 97 10 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 98 2S 0.00000 0.00001 0.00000 -0.00017 0.00021 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00014 0.00000 0.00001 0.00000 101 12 H 1S -0.00002 -0.00103 0.00000 0.00000 0.00000 102 2S -0.00114 -0.00584 0.00000 -0.00016 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 104 2S 0.00000 0.00001 0.00000 -0.00014 -0.00067 105 14 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00017 0.00000 0.00001 0.00000 96 97 98 99 100 96 2S 0.15729 97 10 H 1S 0.00020 0.21337 98 2S 0.00213 0.11382 0.16548 99 11 H 1S 0.00000 -0.00002 -0.00118 0.21525 100 2S -0.00014 -0.00090 -0.00487 0.11367 0.15703 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00067 102 2S 0.00001 0.00000 0.00003 -0.00064 -0.00284 103 13 H 1S -0.00064 -0.00046 -0.00766 0.00000 -0.00005 104 2S -0.00284 -0.00741 -0.02222 -0.00005 0.00002 105 14 H 1S 0.00000 0.00000 0.00047 -0.00046 -0.00741 106 2S 0.00003 0.00047 0.00576 -0.00766 -0.02222 101 102 103 104 105 101 12 H 1S 0.21637 102 2S 0.11352 0.15729 103 13 H 1S 0.00000 0.00000 0.21525 104 2S 0.00000 -0.00014 0.11367 0.15703 105 14 H 1S 0.00000 0.00020 -0.00002 -0.00090 0.21337 106 2S 0.00021 0.00213 -0.00118 -0.00487 0.11382 106 106 2S 0.16548 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70864 3 2PX 0.75978 4 2PY 0.73306 5 2PZ 0.57774 6 3S 0.50231 7 3PX 0.20188 8 3PY 0.20061 9 3PZ 0.43060 10 4XX 0.01005 11 4YY 0.00173 12 4ZZ -0.02346 13 4XY 0.01195 14 4XZ 0.00384 15 4YZ 0.00534 16 2 C 1S 1.99184 17 2S 0.70864 18 2PX 0.75978 19 2PY 0.73306 20 2PZ 0.57774 21 3S 0.50231 22 3PX 0.20188 23 3PY 0.20061 24 3PZ 0.43060 25 4XX 0.01005 26 4YY 0.00173 27 4ZZ -0.02346 28 4XY 0.01195 29 4XZ 0.00384 30 4YZ 0.00534 31 3 C 1S 1.99186 32 2S 0.70786 33 2PX 0.74277 34 2PY 0.73833 35 2PZ 0.56638 36 3S 0.53291 37 3PX 0.18346 38 3PY 0.23508 39 3PZ 0.41582 40 4XX 0.00014 41 4YY 0.01411 42 4ZZ -0.02353 43 4XY 0.00951 44 4XZ 0.00646 45 4YZ 0.00195 46 4 C 1S 1.99208 47 2S 0.68029 48 2PX 0.70624 49 2PY 0.69363 50 2PZ 0.71189 51 3S 0.59795 52 3PX 0.30105 53 3PY 0.25606 54 3PZ 0.33246 55 4XX 0.00163 56 4YY -0.00285 57 4ZZ 0.00724 58 4XY 0.01051 59 4XZ 0.00561 60 4YZ 0.00492 61 5 C 1S 1.99208 62 2S 0.68029 63 2PX 0.70624 64 2PY 0.69363 65 2PZ 0.71189 66 3S 0.59795 67 3PX 0.30105 68 3PY 0.25606 69 3PZ 0.33246 70 4XX 0.00163 71 4YY -0.00285 72 4ZZ 0.00724 73 4XY 0.01051 74 4XZ 0.00561 75 4YZ 0.00492 76 6 C 1S 1.99186 77 2S 0.70786 78 2PX 0.74277 79 2PY 0.73833 80 2PZ 0.56638 81 3S 0.53291 82 3PX 0.18346 83 3PY 0.23508 84 3PZ 0.41582 85 4XX 0.00014 86 4YY 0.01411 87 4ZZ -0.02353 88 4XY 0.00951 89 4XZ 0.00646 90 4YZ 0.00195 91 7 H 1S 0.53343 92 2S 0.34384 93 8 H 1S 0.53343 94 2S 0.34384 95 9 H 1S 0.53225 96 2S 0.34174 97 10 H 1S 0.52574 98 2S 0.32476 99 11 H 1S 0.53050 100 2S 0.32998 101 12 H 1S 0.53225 102 2S 0.34174 103 13 H 1S 0.53050 104 2S 0.32998 105 14 H 1S 0.52574 106 2S 0.32476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.435981 -0.032211 -0.027372 -0.035436 0.665112 2 C 0.435981 4.826546 0.665112 -0.035436 -0.027372 -0.032211 3 C -0.032211 0.665112 4.934232 0.371965 -0.028050 -0.039849 4 C -0.027372 -0.035436 0.371965 5.031065 0.372943 -0.028050 5 C -0.035436 -0.027372 -0.028050 0.372943 5.031065 0.371965 6 C 0.665112 -0.032211 -0.039849 -0.028050 0.371965 4.934232 7 H 0.361585 -0.047882 0.005827 -0.000093 0.006482 -0.050021 8 H -0.047882 0.361585 -0.050021 0.006482 -0.000093 0.005827 9 H 0.005068 -0.035830 0.361438 -0.051529 0.003777 0.000278 10 H 0.003809 -0.007369 -0.041263 0.359874 -0.036899 0.001472 11 H 0.003142 0.000777 0.003799 -0.032908 0.364904 -0.029602 12 H -0.035830 0.005068 0.000278 0.003777 -0.051529 0.361438 13 H 0.000777 0.003142 -0.029602 0.364904 -0.032908 0.003799 14 H -0.007369 0.003809 0.001472 -0.036899 0.359874 -0.041263 7 8 9 10 11 12 1 C 0.361585 -0.047882 0.005068 0.003809 0.003142 -0.035830 2 C -0.047882 0.361585 -0.035830 -0.007369 0.000777 0.005068 3 C 0.005827 -0.050021 0.361438 -0.041263 0.003799 0.000278 4 C -0.000093 0.006482 -0.051529 0.359874 -0.032908 0.003777 5 C 0.006482 -0.000093 0.003777 -0.036899 0.364904 -0.051529 6 C -0.050021 0.005827 0.000278 0.001472 -0.029602 0.361438 7 H 0.614979 -0.005102 -0.000167 0.000007 -0.000148 -0.008026 8 H -0.005102 0.614979 -0.008026 -0.000178 0.000009 -0.000167 9 H -0.000167 -0.008026 0.600692 0.002543 -0.000140 0.000013 10 H 0.000007 -0.000178 0.002543 0.606490 -0.006978 0.000035 11 H -0.000148 0.000009 -0.000140 -0.006978 0.599606 -0.004162 12 H -0.008026 -0.000167 0.000013 0.000035 -0.004162 0.600692 13 H 0.000009 -0.000148 -0.004162 -0.037742 -0.000081 -0.000140 14 H -0.000178 0.000007 0.000035 0.006698 -0.037742 0.002543 13 14 1 C 0.000777 -0.007369 2 C 0.003142 0.003809 3 C -0.029602 0.001472 4 C 0.364904 -0.036899 5 C -0.032908 0.359874 6 C 0.003799 -0.041263 7 H 0.000009 -0.000178 8 H -0.000148 0.000007 9 H -0.004162 0.000035 10 H -0.037742 0.006698 11 H -0.000081 -0.037742 12 H -0.000140 0.002543 13 H 0.599606 -0.006978 14 H -0.006978 0.606490 Mulliken charges: 1 1 C -0.115919 2 C -0.115919 3 C -0.123125 4 C -0.298724 5 C -0.298724 6 C -0.123125 7 H 0.122730 8 H 0.122730 9 H 0.126011 10 H 0.149503 11 H 0.139524 12 H 0.126011 13 H 0.139524 14 H 0.149503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.006810 3 C 0.002886 4 C -0.009696 5 C -0.009696 6 C 0.002886 Electronic spatial extent (au): = 508.2421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8889 YYYY= -295.4449 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609409264D+02 E-N=-9.769113247092D+02 KE= 2.310703019633D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480501 9 O -0.734333 1.570671 10 O -0.612572 1.422424 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204782 14 O -0.437429 1.017482 15 O -0.414272 1.375257 16 O -0.409563 1.201252 17 O -0.385825 1.195927 18 O -0.364717 1.090230 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264766 25 V 0.097600 0.948797 26 V 0.139795 0.930361 27 V 0.141214 1.058672 28 V 0.153443 0.988458 29 V 0.168560 1.270643 30 V 0.173890 1.208531 31 V 0.194521 1.184216 32 V 0.212148 1.077905 33 V 0.234541 1.426754 34 V 0.256380 1.641255 35 V 0.269877 1.467273 36 V 0.342131 1.413706 37 V 0.408896 1.816893 38 V 0.482373 1.628605 39 V 0.487835 1.517305 40 V 0.530976 1.953125 41 V 0.552171 1.763347 42 V 0.582335 1.938946 43 V 0.586189 2.105784 44 V 0.601589 2.225640 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561525 48 V 0.648332 1.998515 49 V 0.661960 2.269029 50 V 0.724546 2.229229 51 V 0.734608 2.176105 52 V 0.765701 2.541463 53 V 0.833980 2.578703 54 V 0.850222 2.671701 55 V 0.851674 2.756099 56 V 0.865269 2.638507 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912473 2.524906 60 V 0.943353 2.608227 61 V 0.952761 2.654468 62 V 0.964984 2.506158 63 V 1.063317 2.192685 64 V 1.066504 2.232262 65 V 1.086373 2.133935 66 V 1.166673 2.259555 67 V 1.250755 2.325894 68 V 1.345360 2.443749 69 V 1.385947 2.442059 70 V 1.410979 2.481269 71 V 1.508579 2.637382 72 V 1.517438 2.712555 73 V 1.578981 2.734065 74 V 1.598498 2.740595 75 V 1.703700 2.741709 76 V 1.727591 3.076560 77 V 1.852888 3.098458 78 V 1.861001 3.120666 79 V 1.902087 3.181701 80 V 1.933572 3.448197 81 V 1.943595 3.337605 82 V 2.007152 3.402462 83 V 2.036411 3.319204 84 V 2.054975 3.426342 85 V 2.181406 3.483694 86 V 2.187770 3.600060 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327946 3.649376 90 V 2.383352 3.764997 91 V 2.389471 3.743272 92 V 2.520274 3.898883 93 V 2.530306 4.099591 94 V 2.559967 3.895593 95 V 2.609144 4.085040 96 V 2.679317 4.302160 97 V 2.691861 4.552066 98 V 2.744467 4.443222 99 V 2.945961 4.824676 100 V 3.174900 4.902443 101 V 4.099211 10.157296 102 V 4.160966 10.201534 103 V 4.172066 10.226327 104 V 4.373298 10.217893 105 V 4.386616 10.231129 106 V 4.602417 10.324147 Total kinetic energy from orbitals= 2.310703019633D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RB3LYP|6-31G(d)|C6H8|HA3915|20-Feb -2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine gfprint pop=full||Title Card Required||0,1|C,-1.6136431712,0.05 04238837,0.0383009704|C,-1.613586259,1.4982965322,-0.1990591883|C,-2.7 600894687,2.1978787914,-0.1731754731|C,-4.0690444748,1.5105914735,0.14 49117728|C,-4.0691053303,0.0383255226,-0.305648715|C,-2.7602026011,-0. 6490666201,0.0124271997|H,-0.6629624154,-0.4471353993,0.2168034677|H,- 0.6628672194,1.9957797697,-0.3775697371|H,-2.7580125243,3.2764286219,- 0.3153887765|H,-4.2348356548,1.5629364747,1.2347807295|H,-4.9109687865 ,-0.493240654,0.1534069825|H,-2.7582108046,-1.7276165536,0.1546408711| H,-4.9108692693,2.0422250032,-0.3141368354|H,-4.2349099206,-0.01400602 58,-1.3955162683||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|R MSD=2.603e-009|RMSF=7.575e-006|Dipole=-0.1485156,0.000006,0.0000007|Qu adrupole=1.152242,0.8934746,-2.0457165,-0.0000118,-0.000028,-0.3573408 |PG=C01 [X(C6H8)]||@ NEVER LISTEN TO CRITICISM OR YOU'LL BE DOIN' EVERYBODY ELSE'S THING BUT BUT YOUR OWN. -- ANDY CAPP Job cpu time: 0 days 0 hours 5 minutes 40.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 15:02:57 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ha3915\TSLAB\exercise\2\r1 b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.6136431712,0.0504238837,0.0383009704 C,0,-1.613586259,1.4982965322,-0.1990591883 C,0,-2.7600894687,2.1978787914,-0.1731754731 C,0,-4.0690444748,1.5105914735,0.1449117728 C,0,-4.0691053303,0.0383255226,-0.305648715 C,0,-2.7602026011,-0.6490666201,0.0124271997 H,0,-0.6629624154,-0.4471353993,0.2168034677 H,0,-0.6628672194,1.9957797697,-0.3775697371 H,0,-2.7580125243,3.2764286219,-0.3153887765 H,0,-4.2348356548,1.5629364747,1.2347807295 H,0,-4.9109687865,-0.493240654,0.1534069825 H,0,-2.7582108046,-1.7276165536,0.1546408711 H,0,-4.9108692693,2.0422250032,-0.3141368354 H,0,-4.2349099206,-0.0140060258,-1.3955162683 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3433 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3433 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0878 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5123 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0879 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5397 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.1036 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0964 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5123 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0964 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.1036 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0879 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7151 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.5487 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.7261 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7151 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.5487 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.7261 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.4049 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.8079 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 118.6676 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 111.9048 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 108.4323 calculate D2E/DX2 analytically ! ! A12 A(3,4,13) 110.8645 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.5317 calculate D2E/DX2 analytically ! ! A14 A(5,4,13) 109.9451 calculate D2E/DX2 analytically ! ! A15 A(10,4,13) 105.9696 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.9048 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.9451 calculate D2E/DX2 analytically ! ! A18 A(4,5,14) 109.5317 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 110.8645 calculate D2E/DX2 analytically ! ! A20 A(6,5,14) 108.4323 calculate D2E/DX2 analytically ! ! A21 A(11,5,14) 105.9697 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.4049 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.8079 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 118.6676 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 13.7962 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -167.3557 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -167.3557 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 11.4925 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.9341 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 177.9059 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -176.8888 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.917 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.9341 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 177.9059 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -176.8888 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) -0.917 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -30.0857 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 90.8343 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,13) -153.2283 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) 153.8573 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -85.2227 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,13) 30.7148 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 42.217 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 165.8783 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,14) -78.0635 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -78.0635 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) 45.5977 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,14) 161.6559 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,6) 165.8783 calculate D2E/DX2 analytically ! ! D26 D(13,4,5,11) -70.4605 calculate D2E/DX2 analytically ! ! D27 D(13,4,5,14) 45.5977 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) -30.0857 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) 153.8573 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) -153.2283 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,12) 30.7147 calculate D2E/DX2 analytically ! ! D32 D(14,5,6,1) 90.8343 calculate D2E/DX2 analytically ! ! D33 D(14,5,6,12) -85.2227 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.613643 0.050424 0.038301 2 6 0 -1.613586 1.498297 -0.199059 3 6 0 -2.760089 2.197879 -0.173175 4 6 0 -4.069044 1.510591 0.144912 5 6 0 -4.069105 0.038326 -0.305649 6 6 0 -2.760203 -0.649067 0.012427 7 1 0 -0.662962 -0.447135 0.216803 8 1 0 -0.662867 1.995780 -0.377570 9 1 0 -2.758013 3.276429 -0.315389 10 1 0 -4.234836 1.562936 1.234781 11 1 0 -4.910969 -0.493241 0.153407 12 1 0 -2.758211 -1.727617 0.154641 13 1 0 -4.910869 2.042225 -0.314137 14 1 0 -4.234910 -0.014006 -1.395516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 2.858750 2.479464 1.512252 0.000000 5 C 2.479464 2.858750 2.528783 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528783 1.512252 7 H 1.087760 2.204843 3.397959 3.929282 3.480005 8 H 2.204843 1.087760 2.116828 3.480005 3.929282 9 H 3.441189 2.117781 1.087887 2.246967 3.493475 10 H 3.254214 2.988482 2.135502 1.103649 2.173667 11 H 3.343827 3.868228 3.460500 2.173534 1.096371 12 H 2.117781 3.441189 3.939160 3.493475 2.246967 13 H 3.868228 3.343827 2.161007 1.096371 2.173534 14 H 2.988482 3.254214 2.926029 2.173667 1.103649 6 7 8 9 10 6 C 0.000000 7 H 2.116828 0.000000 8 H 3.397959 2.514183 0.000000 9 H 3.939160 4.305507 2.456331 0.000000 10 H 2.926029 4.223144 3.942840 2.742278 0.000000 11 H 2.161007 4.248730 4.952123 4.366394 2.419585 12 H 1.087887 2.456331 4.305507 5.026072 3.764952 13 H 3.460500 4.952123 4.248729 2.481542 1.756669 14 H 2.135502 3.942840 4.223144 3.764952 3.066791 11 12 13 14 11 H 0.000000 12 H 2.481542 0.000000 13 H 2.578213 4.366394 0.000000 14 H 1.756669 2.742278 2.419584 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.260196 0.726164 0.104181 2 6 0 -1.260195 -0.726165 -0.104181 3 6 0 -0.113664 -1.425044 -0.064320 4 6 0 1.195265 -0.731481 0.239954 5 6 0 1.195264 0.731482 -0.239954 6 6 0 -0.113665 1.425044 0.064320 7 1 0 -2.210896 1.227154 0.272704 8 1 0 -2.210895 -1.227157 -0.272704 9 1 0 -0.115698 -2.506222 -0.184940 10 1 0 1.361063 -0.762017 1.330651 11 1 0 2.037108 1.272155 0.208377 12 1 0 -0.115700 2.506221 0.184940 13 1 0 2.037109 -1.272153 -0.208377 14 1 0 1.361062 0.762018 -1.330651 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547715 5.0411555 2.6739991 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.381425785790 1.372250920751 0.196873971906 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 -2.381425785790 1.372250920751 0.196873971906 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 -2.381425785790 1.372250920751 0.196873971906 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.381425785790 1.372250920751 0.196873971906 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.381424240952 -1.372253538528 -0.196874056393 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.381424240952 -1.372253538528 -0.196874056393 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.381424240952 -1.372253538528 -0.196874056393 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.381424240952 -1.372253538528 -0.196874056393 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.214793309232 -2.692942385350 -0.121548022176 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -0.214793309232 -2.692942385350 -0.121548022176 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -0.214793309232 -2.692942385350 -0.121548022176 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.214793309232 -2.692942385350 -0.121548022176 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.258723058754 -1.382298139096 0.453447708844 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 2.258723058754 -1.382298139096 0.453447708844 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 2.258723058754 -1.382298139096 0.453447708844 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.258723058754 -1.382298139096 0.453447708844 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.258721491020 1.382300624481 -0.453447696433 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 2.258721491020 1.382300624481 -0.453447696433 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 2.258721491020 1.382300624481 -0.453447696433 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.258721491020 1.382300624481 -0.453447696433 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.214796319680 2.692942215176 0.121548000775 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -0.214796319680 2.692942215176 0.121548000775 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -0.214796319680 2.692942215176 0.121548000775 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.214796319680 2.692942215176 0.121548000775 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -4.177988752533 2.318985725461 0.515336248940 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -4.177988752533 2.318985725461 0.515336248940 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.177986159531 -2.318990436842 -0.515336017154 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -4.177986159531 -2.318990436842 -0.515336017154 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -0.218636617613 -4.736072414971 -0.349485372313 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -0.218636617613 -4.736072414971 -0.349485372313 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.572035876340 -1.440002603598 2.514566067308 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 2.572035876340 -1.440002603598 2.514566067308 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.849575840827 2.404024161946 0.393775001541 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 3.849575840827 2.404024161946 0.393775001541 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.218641817271 4.736072141973 0.349486081846 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -0.218641817271 4.736072141973 0.349486081846 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.849578398397 -2.404019852248 -0.393775344997 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.849578398397 -2.404019852248 -0.393775344997 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.572033866668 1.440005093673 -2.514566104309 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 2.572033866668 1.440005093673 -2.514566104309 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609409264 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ha3915\TSLAB\exercise\2\r1 b3lyp.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=17066918. 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) = -233.418911872 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 20 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.16D-14 3.48D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 233 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.00112 0.00184 0.11373 0.10152 0.69262 2 2S -0.00011 0.00020 0.00516 0.00470 0.03442 3 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 4 2PY 0.00001 -0.00005 -0.00003 -0.00019 0.00008 5 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 6 3S 0.00037 -0.00226 0.00254 0.00299 -0.00823 7 3PX 0.00016 -0.00101 0.00165 0.00203 -0.00130 8 3PY 0.00034 0.00138 0.00028 0.00033 -0.00074 9 3PZ 0.00002 0.00014 -0.00023 -0.00018 0.00014 10 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 11 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 12 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 13 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 14 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 15 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 16 2 C 1S 0.00112 -0.00184 0.11375 -0.10149 0.69262 17 2S -0.00011 -0.00020 0.00516 -0.00470 0.03442 18 2PX -0.00011 -0.00001 -0.00022 0.00023 0.00009 19 2PY -0.00001 -0.00005 0.00003 -0.00019 -0.00008 20 2PZ 0.00000 0.00005 -0.00003 0.00000 0.00000 21 3S 0.00037 0.00226 0.00254 -0.00299 -0.00823 22 3PX 0.00016 0.00101 0.00165 -0.00203 -0.00130 23 3PY -0.00034 0.00138 -0.00028 0.00033 0.00074 24 3PZ -0.00002 0.00014 0.00023 -0.00018 -0.00014 25 4XX 0.00000 -0.00005 -0.00123 0.00114 -0.00652 26 4YY 0.00001 0.00000 -0.00129 0.00114 -0.00680 27 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 28 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 29 4XZ 0.00001 -0.00003 0.00000 -0.00001 0.00004 30 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00003 31 3 C 1S 0.02271 -0.02480 0.69240 -0.69407 -0.11409 32 2S 0.00084 -0.00113 0.03444 -0.03453 -0.00615 33 2PX -0.00013 0.00007 0.00007 -0.00010 0.00020 34 2PY -0.00013 -0.00001 0.00011 -0.00011 -0.00021 35 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 36 3S 0.00313 -0.00423 -0.01049 0.01072 0.00523 37 3PX 0.00192 -0.00161 0.00001 0.00002 -0.00117 38 3PY 0.00130 -0.00170 -0.00188 0.00162 0.00154 39 3PZ 0.00036 -0.00042 -0.00038 0.00025 0.00013 40 4XX -0.00050 0.00047 -0.00638 0.00647 0.00087 41 4YY -0.00030 0.00034 -0.00646 0.00648 0.00094 42 4ZZ -0.00041 0.00031 -0.00665 0.00665 0.00096 43 4XY -0.00007 0.00012 -0.00011 0.00008 0.00001 44 4XZ -0.00003 0.00006 0.00001 -0.00003 -0.00002 45 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 46 4 C 1S 0.70174 -0.70184 -0.02280 0.02493 0.00257 47 2S 0.03531 -0.03572 -0.00137 0.00125 0.00008 48 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 49 2PY -0.00001 -0.00005 -0.00006 -0.00013 0.00001 50 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 51 3S -0.01091 0.01836 0.00280 -0.00302 -0.00067 52 3PX 0.00104 -0.00116 -0.00164 0.00116 0.00021 53 3PY 0.00112 0.00207 -0.00003 0.00056 0.00004 54 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 55 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 56 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 57 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 58 4XY -0.00006 0.00002 -0.00014 0.00010 0.00004 59 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 60 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 61 5 C 1S 0.70173 0.70184 -0.02280 -0.02494 0.00257 62 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 63 2PX -0.00008 -0.00004 0.00019 0.00010 0.00006 64 2PY 0.00001 -0.00005 0.00006 -0.00013 -0.00001 65 2PZ -0.00004 0.00003 0.00000 -0.00012 0.00002 66 3S -0.01091 -0.01836 0.00280 0.00302 -0.00067 67 3PX 0.00104 0.00116 -0.00164 -0.00116 0.00021 68 3PY -0.00112 0.00207 0.00003 0.00056 -0.00004 69 3PZ 0.00020 -0.00101 -0.00014 0.00065 -0.00015 70 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 71 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 72 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 73 4XY 0.00006 0.00002 0.00014 0.00010 -0.00004 74 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 75 4YZ 0.00012 -0.00003 -0.00006 -0.00002 0.00002 76 6 C 1S 0.02271 0.02480 0.69224 0.69423 -0.11409 77 2S 0.00084 0.00113 0.03443 0.03454 -0.00615 78 2PX -0.00013 -0.00007 0.00007 0.00010 0.00020 79 2PY 0.00013 -0.00001 -0.00011 -0.00011 0.00021 80 2PZ 0.00001 0.00003 -0.00002 -0.00005 0.00002 81 3S 0.00313 0.00423 -0.01049 -0.01073 0.00523 82 3PX 0.00192 0.00161 0.00001 -0.00002 -0.00117 83 3PY -0.00130 -0.00170 0.00188 0.00162 -0.00154 84 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 85 4XX -0.00050 -0.00047 -0.00638 -0.00647 0.00087 86 4YY -0.00030 -0.00034 -0.00646 -0.00648 0.00094 87 4ZZ -0.00041 -0.00031 -0.00665 -0.00665 0.00096 88 4XY 0.00007 0.00012 0.00011 0.00008 -0.00001 89 4XZ 0.00003 0.00006 -0.00001 -0.00003 0.00002 90 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 91 7 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 92 2S 0.00013 -0.00033 0.00051 0.00041 0.00116 93 8 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 94 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 95 9 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 96 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 97 10 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 98 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 99 11 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 100 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 101 12 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 102 2S 0.00037 0.00020 0.00095 0.00109 0.00008 103 13 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 104 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 105 14 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 106 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S 0.69476 -0.09472 0.10589 0.07315 -0.07804 2 2S 0.03505 0.18077 -0.20690 -0.14546 0.15889 3 2PX 0.00018 0.05350 0.00091 -0.06342 0.00987 4 2PY -0.00030 -0.02014 0.03760 -0.08558 0.09619 5 2PZ -0.00005 -0.00799 0.00638 -0.00081 0.01615 6 3S -0.01718 0.11809 -0.15157 -0.09249 0.11541 7 3PX -0.00370 0.00463 0.00865 0.01138 -0.02713 8 3PY 0.00300 -0.00393 0.00713 -0.02163 0.03018 9 3PZ 0.00070 -0.00060 0.00036 -0.00231 0.00820 10 4XX -0.00623 0.00269 0.00132 -0.00646 0.00334 11 4YY -0.00607 0.00294 -0.00518 0.00708 -0.00683 12 4ZZ -0.00651 -0.01015 0.01031 0.00654 -0.00636 13 4XY 0.00015 0.00048 0.00095 -0.00506 -0.00048 14 4XZ 0.00001 -0.00140 0.00130 0.00131 -0.00073 15 4YZ 0.00008 0.00181 -0.00267 0.00033 -0.00010 16 2 C 1S -0.69476 -0.09472 0.10589 -0.07316 0.07804 17 2S -0.03505 0.18077 -0.20690 0.14546 -0.15889 18 2PX -0.00018 0.05350 0.00091 0.06342 -0.00987 19 2PY -0.00030 0.02014 -0.03760 -0.08558 0.09619 20 2PZ -0.00005 0.00799 -0.00638 -0.00081 0.01615 21 3S 0.01718 0.11809 -0.15157 0.09249 -0.11541 22 3PX 0.00370 0.00463 0.00865 -0.01138 0.02713 23 3PY 0.00300 0.00393 -0.00713 -0.02163 0.03018 24 3PZ 0.00070 0.00060 -0.00036 -0.00231 0.00820 25 4XX 0.00623 0.00269 0.00132 0.00646 -0.00334 26 4YY 0.00607 0.00294 -0.00518 -0.00708 0.00683 27 4ZZ 0.00651 -0.01015 0.01031 -0.00654 0.00636 28 4XY 0.00015 -0.00048 -0.00095 -0.00506 -0.00048 29 4XZ 0.00001 0.00140 -0.00130 0.00131 -0.00073 30 4YZ -0.00008 0.00181 -0.00267 -0.00033 0.00010 31 3 C 1S 0.10186 -0.09271 0.01519 -0.12679 0.01449 32 2S 0.00550 0.17663 -0.02993 0.24689 -0.02807 33 2PX -0.00015 -0.01119 0.10978 -0.02206 0.16967 34 2PY 0.00014 0.05461 -0.01063 0.02039 -0.00572 35 2PZ -0.00001 0.00629 0.01062 0.00578 0.03167 36 3S -0.00799 0.11312 -0.02379 0.19779 -0.04087 37 3PX 0.00095 0.00119 0.01982 0.00003 0.04194 38 3PY -0.00296 0.00356 -0.00227 -0.00034 -0.00748 39 3PZ -0.00020 0.00043 0.00185 0.00085 0.00809 40 4XX -0.00065 0.00303 0.00194 0.00255 0.00213 41 4YY -0.00076 0.00222 -0.00019 0.00092 -0.00025 42 4ZZ -0.00087 -0.00972 0.00191 -0.01192 0.00209 43 4XY -0.00005 -0.00075 0.00968 -0.00131 0.00816 44 4XZ 0.00003 0.00183 0.00154 0.00233 0.00231 45 4YZ 0.00001 0.00156 0.00077 0.00205 0.00182 46 4 C 1S -0.00186 -0.08894 -0.11096 -0.06272 -0.10245 47 2S -0.00027 0.16567 0.21507 0.12107 0.20646 48 2PX -0.00004 -0.03693 0.02490 -0.04252 0.01910 49 2PY 0.00000 0.01987 0.04045 -0.06396 -0.09801 50 2PZ 0.00001 -0.01382 -0.01052 -0.00032 0.04015 51 3S 0.00313 0.13095 0.18364 0.10490 0.20506 52 3PX -0.00096 -0.00843 0.01144 -0.00690 0.00975 53 3PY 0.00038 0.00474 0.00567 -0.01380 -0.03514 54 3PZ -0.00051 0.00131 -0.00140 0.00217 0.01682 55 4XX -0.00009 0.00171 -0.00510 0.00599 0.00011 56 4YY -0.00005 0.00109 0.00325 -0.00634 -0.01019 57 4ZZ -0.00003 -0.00287 0.00019 -0.00083 0.00339 58 4XY 0.00000 0.00029 -0.00218 0.00385 -0.00312 59 4XZ 0.00002 0.00126 -0.00145 0.00135 -0.00163 60 4YZ -0.00004 -0.00109 -0.00195 0.00305 0.00532 61 5 C 1S 0.00186 -0.08894 -0.11096 0.06272 0.10245 62 2S 0.00027 0.16567 0.21507 -0.12107 -0.20646 63 2PX 0.00004 -0.03693 0.02490 0.04252 -0.01910 64 2PY 0.00000 -0.01987 -0.04045 -0.06396 -0.09801 65 2PZ 0.00001 0.01382 0.01052 -0.00032 0.04015 66 3S -0.00313 0.13095 0.18364 -0.10490 -0.20506 67 3PX 0.00096 -0.00843 0.01144 0.00690 -0.00975 68 3PY 0.00038 -0.00474 -0.00567 -0.01380 -0.03514 69 3PZ -0.00051 -0.00131 0.00140 0.00217 0.01682 70 4XX 0.00009 0.00171 -0.00510 -0.00599 -0.00011 71 4YY 0.00005 0.00109 0.00325 0.00634 0.01019 72 4ZZ 0.00003 -0.00287 0.00019 0.00083 -0.00339 73 4XY 0.00000 -0.00029 0.00218 0.00385 -0.00312 74 4XZ 0.00002 -0.00126 0.00145 0.00135 -0.00163 75 4YZ 0.00004 -0.00109 -0.00195 -0.00305 -0.00532 76 6 C 1S -0.10186 -0.09271 0.01519 0.12679 -0.01449 77 2S -0.00550 0.17663 -0.02993 -0.24689 0.02807 78 2PX 0.00015 -0.01119 0.10978 0.02206 -0.16967 79 2PY 0.00014 -0.05461 0.01063 0.02039 -0.00572 80 2PZ -0.00001 -0.00629 -0.01062 0.00578 0.03167 81 3S 0.00799 0.11312 -0.02379 -0.19779 0.04087 82 3PX -0.00095 0.00119 0.01982 -0.00003 -0.04194 83 3PY -0.00296 -0.00356 0.00227 -0.00034 -0.00748 84 3PZ -0.00020 -0.00043 -0.00185 0.00085 0.00809 85 4XX 0.00065 0.00303 0.00194 -0.00255 -0.00213 86 4YY 0.00076 0.00222 -0.00019 -0.00092 0.00025 87 4ZZ 0.00087 -0.00972 0.00191 0.01192 -0.00209 88 4XY -0.00005 0.00075 -0.00968 -0.00131 0.00816 89 4XZ 0.00003 -0.00183 -0.00154 0.00233 0.00231 90 4YZ -0.00001 0.00156 0.00077 -0.00205 -0.00182 91 7 H 1S -0.00029 0.03726 -0.06327 -0.04174 0.07658 92 2S 0.00046 0.00411 -0.01426 -0.00204 0.02253 93 8 H 1S 0.00029 0.03726 -0.06327 0.04174 -0.07658 94 2S -0.00046 0.00411 -0.01426 0.00204 -0.02253 95 9 H 1S -0.00006 0.03672 -0.00650 0.07585 -0.00979 96 2S -0.00021 0.00377 -0.00150 0.01736 -0.00454 97 10 H 1S -0.00009 0.04333 0.06717 0.03748 0.09614 98 2S 0.00010 0.00153 0.01503 0.00566 0.03500 99 11 H 1S 0.00007 0.04002 0.07234 -0.03993 -0.09785 100 2S 0.00016 0.00579 0.01531 -0.00892 -0.03809 101 12 H 1S 0.00006 0.03672 -0.00650 -0.07585 0.00979 102 2S 0.00021 0.00377 -0.00150 -0.01736 0.00454 103 13 H 1S -0.00007 0.04002 0.07234 0.03993 0.09785 104 2S -0.00016 0.00579 0.01531 0.00892 0.03809 105 14 H 1S 0.00009 0.04333 0.06717 -0.03748 -0.09614 106 2S -0.00010 0.00153 0.01503 -0.00566 -0.03500 11 12 13 14 15 O O O O O Eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 1 1 C 1S 0.05787 0.00560 0.06298 -0.02964 0.00779 2 2S -0.11980 -0.01183 -0.13234 0.05836 -0.01357 3 2PX 0.13459 0.19485 0.08085 -0.10985 -0.15816 4 2PY 0.14376 -0.10993 -0.06823 0.02102 -0.22252 5 2PZ 0.00803 -0.02666 -0.00181 0.07401 -0.02815 6 3S -0.09809 -0.01758 -0.11924 0.09696 -0.01674 7 3PX 0.05081 0.06871 0.05138 -0.02026 -0.06039 8 3PY 0.03556 -0.03500 -0.02467 0.00015 -0.08068 9 3PZ 0.00030 -0.00776 0.00009 0.03212 -0.01111 10 4XX 0.00362 -0.00226 -0.00445 0.00392 -0.00124 11 4YY -0.00408 -0.00214 0.00883 -0.00341 0.00362 12 4ZZ 0.00435 -0.00015 0.00409 -0.00326 0.00103 13 4XY 0.00691 -0.00126 0.00955 -0.01039 -0.00194 14 4XZ 0.00089 0.00036 0.00405 0.00107 -0.00080 15 4YZ -0.00282 -0.00094 -0.00018 -0.00044 0.00071 16 2 C 1S 0.05787 0.00560 -0.06298 0.02964 0.00779 17 2S -0.11980 -0.01183 0.13234 -0.05836 -0.01357 18 2PX 0.13459 0.19485 -0.08085 0.10985 -0.15816 19 2PY -0.14376 0.10993 -0.06823 0.02102 0.22252 20 2PZ -0.00803 0.02666 -0.00181 0.07401 0.02815 21 3S -0.09809 -0.01758 0.11924 -0.09696 -0.01674 22 3PX 0.05081 0.06871 -0.05138 0.02026 -0.06039 23 3PY -0.03556 0.03500 -0.02467 0.00015 0.08068 24 3PZ -0.00030 0.00776 0.00009 0.03212 0.01111 25 4XX 0.00362 -0.00226 0.00445 -0.00392 -0.00124 26 4YY -0.00408 -0.00214 -0.00883 0.00341 0.00362 27 4ZZ 0.00435 -0.00015 -0.00409 0.00326 0.00103 28 4XY -0.00691 0.00126 0.00955 -0.01039 0.00194 29 4XZ -0.00089 -0.00036 0.00405 0.00107 0.00080 30 4YZ -0.00282 -0.00094 0.00018 0.00044 0.00071 31 3 C 1S -0.10330 0.00586 0.05685 -0.03452 -0.00301 32 2S 0.21140 -0.01185 -0.11852 0.07091 0.00600 33 2PX -0.00130 0.00201 -0.08362 -0.03745 0.27039 34 2PY -0.07478 0.20786 0.10826 -0.03172 -0.04617 35 2PZ -0.00629 0.02125 0.04345 0.07500 0.05639 36 3S 0.17231 -0.02909 -0.11521 0.10357 0.02991 37 3PX 0.00831 0.00589 -0.03555 -0.01074 0.08444 38 3PY -0.04484 0.06814 0.04814 -0.00745 -0.00276 39 3PZ -0.00378 0.00619 0.01987 0.03947 0.02422 40 4XX -0.00763 -0.00299 0.01061 -0.00990 -0.00255 41 4YY 0.00451 -0.00144 -0.00979 0.00515 0.00417 42 4ZZ -0.00833 -0.00009 0.00560 -0.00069 0.00051 43 4XY 0.00053 -0.00132 -0.00227 -0.00107 0.00536 44 4XZ 0.00060 -0.00044 0.00314 0.00206 0.00206 45 4YZ 0.00167 -0.00065 0.00039 0.00511 0.00234 46 4 C 1S 0.03849 0.00455 -0.04037 0.02259 0.00007 47 2S -0.07885 -0.00989 0.08100 -0.04705 0.00179 48 2PX -0.09859 -0.13695 0.06884 -0.10857 -0.18064 49 2PY -0.08225 0.07746 0.02245 0.09327 -0.15796 50 2PZ -0.00497 -0.00949 0.17158 0.22187 0.03407 51 3S -0.07252 -0.01267 0.10691 -0.06383 0.00602 52 3PX -0.03952 -0.05880 0.02992 -0.04169 -0.07501 53 3PY -0.02275 0.03690 0.01165 0.04877 -0.07797 54 3PZ -0.00137 0.00407 0.07109 0.09956 0.00925 55 4XX 0.00663 0.00193 -0.00417 -0.00477 0.00050 56 4YY -0.00090 -0.00248 -0.00679 0.00311 -0.00094 57 4ZZ -0.00283 -0.00351 0.00795 0.00463 -0.00034 58 4XY 0.00592 -0.00149 -0.00702 0.01085 0.00415 59 4XZ 0.00340 0.00444 -0.00032 0.00537 0.00360 60 4YZ 0.00281 -0.00318 0.00237 -0.00069 0.00230 61 5 C 1S 0.03849 0.00455 0.04037 -0.02259 0.00007 62 2S -0.07885 -0.00989 -0.08100 0.04705 0.00179 63 2PX -0.09859 -0.13694 -0.06884 0.10857 -0.18064 64 2PY 0.08225 -0.07746 0.02245 0.09327 0.15796 65 2PZ 0.00497 0.00949 0.17158 0.22187 -0.03407 66 3S -0.07252 -0.01267 -0.10691 0.06383 0.00602 67 3PX -0.03952 -0.05880 -0.02992 0.04169 -0.07501 68 3PY 0.02275 -0.03690 0.01165 0.04877 0.07797 69 3PZ 0.00137 -0.00407 0.07109 0.09956 -0.00925 70 4XX 0.00663 0.00193 0.00417 0.00477 0.00050 71 4YY -0.00090 -0.00248 0.00679 -0.00311 -0.00094 72 4ZZ -0.00283 -0.00351 -0.00795 -0.00463 -0.00034 73 4XY -0.00592 0.00149 -0.00702 0.01085 -0.00415 74 4XZ -0.00340 -0.00444 -0.00032 0.00537 -0.00360 75 4YZ 0.00281 -0.00318 -0.00237 0.00069 0.00230 76 6 C 1S -0.10330 0.00586 -0.05685 0.03452 -0.00301 77 2S 0.21140 -0.01185 0.11852 -0.07091 0.00600 78 2PX -0.00130 0.00201 0.08362 0.03745 0.27039 79 2PY 0.07478 -0.20786 0.10826 -0.03172 0.04617 80 2PZ 0.00629 -0.02125 0.04345 0.07500 -0.05639 81 3S 0.17231 -0.02909 0.11521 -0.10357 0.02991 82 3PX 0.00831 0.00589 0.03555 0.01074 0.08444 83 3PY 0.04484 -0.06814 0.04814 -0.00745 0.00276 84 3PZ 0.00378 -0.00619 0.01987 0.03947 -0.02422 85 4XX -0.00763 -0.00299 -0.01061 0.00990 -0.00255 86 4YY 0.00451 -0.00144 0.00979 -0.00515 0.00417 87 4ZZ -0.00833 -0.00009 -0.00560 0.00069 0.00051 88 4XY -0.00053 0.00132 -0.00227 -0.00107 -0.00536 89 4XZ -0.00060 0.00044 0.00314 0.00206 -0.00206 90 4YZ 0.00167 -0.00065 -0.00039 -0.00511 0.00234 91 7 H 1S -0.07126 -0.12188 -0.11829 0.10265 0.01300 92 2S -0.02982 -0.08106 -0.06759 0.08209 0.01268 93 8 H 1S -0.07126 -0.12188 0.11829 -0.10265 0.01300 94 2S -0.02982 -0.08106 0.06759 -0.08209 0.01268 95 9 H 1S 0.11928 -0.11369 -0.11890 0.05185 0.03114 96 2S 0.04877 -0.07580 -0.07303 0.03461 0.03179 97 10 H 1S -0.03825 -0.02189 0.13415 0.09716 0.00626 98 2S -0.01749 -0.02008 0.08377 0.07891 0.00588 99 11 H 1S -0.04566 -0.07803 -0.02110 0.15468 -0.04755 100 2S -0.01784 -0.04716 -0.00634 0.11446 -0.04269 101 12 H 1S 0.11928 -0.11369 0.11890 -0.05185 0.03114 102 2S 0.04877 -0.07580 0.07303 -0.03461 0.03179 103 13 H 1S -0.04566 -0.07803 0.02110 -0.15468 -0.04755 104 2S -0.01784 -0.04716 0.00634 -0.11446 -0.04269 105 14 H 1S -0.03825 -0.02189 -0.13415 -0.09716 0.00626 106 2S -0.01749 -0.02008 -0.08377 -0.07891 0.00588 16 17 18 19 20 O O O O O Eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 1 1 C 1S 0.01583 0.02134 -0.00260 -0.00094 -0.00472 2 2S -0.03609 -0.04901 0.00432 0.01149 0.01443 3 2PX -0.19696 -0.14936 0.03206 0.20339 0.00789 4 2PY 0.00635 0.20033 0.07952 0.02787 -0.21583 5 2PZ 0.03306 0.04070 -0.03285 -0.00395 -0.03639 6 3S -0.03469 -0.08747 -0.00047 -0.07618 0.01265 7 3PX -0.02603 -0.05552 0.00824 0.02325 -0.01139 8 3PY 0.03564 0.05224 0.02864 0.04427 -0.08059 9 3PZ 0.01487 0.01262 -0.01448 0.00957 -0.01079 10 4XX -0.00293 0.01274 0.00039 -0.00967 -0.01357 11 4YY 0.00992 -0.00709 -0.00132 0.00265 0.01140 12 4ZZ 0.00038 0.00088 0.00031 0.00095 0.00037 13 4XY -0.01004 -0.00322 0.00007 0.01582 0.00470 14 4XZ -0.00112 -0.00142 -0.00332 0.00516 0.00183 15 4YZ 0.00066 -0.00041 -0.00359 -0.00046 0.00082 16 2 C 1S -0.01583 0.02134 -0.00260 0.00094 -0.00472 17 2S 0.03609 -0.04901 0.00432 -0.01149 0.01443 18 2PX 0.19696 -0.14936 0.03206 -0.20339 0.00789 19 2PY 0.00635 -0.20033 -0.07952 0.02787 0.21583 20 2PZ 0.03306 -0.04070 0.03285 -0.00395 0.03639 21 3S 0.03469 -0.08747 -0.00047 0.07618 0.01265 22 3PX 0.02603 -0.05552 0.00824 -0.02325 -0.01139 23 3PY 0.03564 -0.05224 -0.02864 0.04427 0.08059 24 3PZ 0.01487 -0.01262 0.01448 0.00957 0.01079 25 4XX 0.00293 0.01274 0.00039 0.00967 -0.01357 26 4YY -0.00992 -0.00709 -0.00132 -0.00265 0.01140 27 4ZZ -0.00038 0.00088 0.00031 -0.00095 0.00037 28 4XY -0.01004 0.00322 -0.00007 0.01582 -0.00470 29 4XZ -0.00112 0.00142 0.00332 0.00516 -0.00183 30 4YZ -0.00066 -0.00041 -0.00359 0.00046 0.00082 31 3 C 1S -0.01987 0.00100 0.00534 -0.00439 0.01084 32 2S 0.04475 -0.00047 -0.01265 0.01471 -0.03128 33 2PX -0.02489 0.03508 -0.07969 0.26335 -0.04825 34 2PY 0.30378 0.02513 0.02287 0.04558 -0.20530 35 2PZ 0.02429 0.00360 0.10846 0.06829 -0.02022 36 3S 0.07639 -0.00033 -0.01660 -0.02450 -0.00426 37 3PX -0.01953 -0.02946 -0.04097 0.10344 -0.02266 38 3PY 0.09957 0.00211 0.00326 -0.01750 -0.05308 39 3PZ 0.00538 -0.00460 0.06111 0.03169 0.00132 40 4XX 0.00466 0.00115 0.00112 0.00269 -0.01541 41 4YY -0.01222 -0.00232 -0.00668 -0.00356 0.02108 42 4ZZ -0.00111 0.00052 0.00434 0.00091 0.00017 43 4XY -0.00254 0.01203 -0.00302 0.01021 -0.00089 44 4XZ -0.00080 0.00166 0.00509 0.00233 -0.00175 45 4YZ -0.00178 0.00020 0.00212 0.00179 0.00259 46 4 C 1S -0.01167 -0.02216 0.00566 -0.00691 -0.00091 47 2S 0.02360 0.04774 -0.01615 0.01721 0.00539 48 2PX -0.09790 -0.19125 -0.00144 -0.25750 0.04304 49 2PY -0.01437 0.21397 -0.09312 -0.02538 0.26936 50 2PZ -0.07932 -0.00569 0.30476 -0.02338 0.06775 51 3S 0.05444 0.09418 -0.00743 0.05199 -0.01681 52 3PX -0.03984 -0.09504 -0.00311 -0.13786 0.03450 53 3PY 0.01138 0.07829 -0.04684 -0.00919 0.13070 54 3PZ -0.04421 -0.01463 0.14174 -0.01948 0.02537 55 4XX 0.00840 -0.00867 -0.00359 -0.00055 -0.01359 56 4YY -0.00665 0.00362 -0.01299 0.00046 0.00509 57 4ZZ -0.00362 -0.00105 0.02109 -0.00429 0.00698 58 4XY 0.00326 0.00326 0.00201 0.01837 0.00387 59 4XZ 0.00096 0.00641 0.00256 0.00352 0.00179 60 4YZ -0.00204 -0.00742 -0.00773 -0.00196 -0.00880 61 5 C 1S 0.01167 -0.02216 0.00566 0.00691 -0.00091 62 2S -0.02360 0.04774 -0.01615 -0.01721 0.00539 63 2PX 0.09790 -0.19125 -0.00144 0.25750 0.04304 64 2PY -0.01437 -0.21397 0.09312 -0.02538 -0.26936 65 2PZ -0.07932 0.00569 -0.30476 -0.02338 -0.06775 66 3S -0.05444 0.09418 -0.00743 -0.05199 -0.01681 67 3PX 0.03984 -0.09504 -0.00311 0.13786 0.03450 68 3PY 0.01138 -0.07829 0.04684 -0.00919 -0.13070 69 3PZ -0.04421 0.01463 -0.14174 -0.01948 -0.02537 70 4XX -0.00840 -0.00867 -0.00359 0.00055 -0.01359 71 4YY 0.00665 0.00362 -0.01299 -0.00046 0.00509 72 4ZZ 0.00362 -0.00105 0.02109 0.00429 0.00698 73 4XY 0.00326 -0.00326 -0.00201 0.01837 -0.00387 74 4XZ 0.00096 -0.00641 -0.00256 0.00352 -0.00179 75 4YZ 0.00204 -0.00742 -0.00773 0.00196 -0.00880 76 6 C 1S 0.01987 0.00100 0.00534 0.00439 0.01084 77 2S -0.04475 -0.00047 -0.01265 -0.01471 -0.03128 78 2PX 0.02489 0.03508 -0.07969 -0.26335 -0.04825 79 2PY 0.30378 -0.02513 -0.02287 0.04557 0.20530 80 2PZ 0.02429 -0.00360 -0.10846 0.06829 0.02022 81 3S -0.07639 -0.00033 -0.01660 0.02450 -0.00426 82 3PX 0.01953 -0.02946 -0.04097 -0.10344 -0.02266 83 3PY 0.09957 -0.00211 -0.00326 -0.01750 0.05308 84 3PZ 0.00538 0.00460 -0.06111 0.03169 -0.00132 85 4XX -0.00466 0.00115 0.00112 -0.00269 -0.01541 86 4YY 0.01222 -0.00232 -0.00668 0.00356 0.02108 87 4ZZ 0.00111 0.00052 0.00434 -0.00091 0.00017 88 4XY -0.00254 -0.01203 0.00302 0.01021 0.00089 89 4XZ -0.00080 -0.00166 -0.00509 0.00233 0.00175 90 4YZ 0.00178 0.00020 0.00212 -0.00179 0.00259 91 7 H 1S 0.09591 0.12897 0.00519 -0.13263 -0.08614 92 2S 0.09628 0.13122 0.00165 -0.16075 -0.10262 93 8 H 1S -0.09591 0.12897 0.00519 0.13263 -0.08614 94 2S -0.09628 0.13122 0.00165 0.16075 -0.10262 95 9 H 1S -0.17078 -0.01994 -0.03481 -0.03384 0.15512 96 2S -0.16013 -0.02414 -0.03564 -0.04769 0.18124 97 10 H 1S -0.04623 -0.00259 0.20314 -0.03620 0.05461 98 2S -0.03851 -0.00481 0.18832 -0.03262 0.06332 99 11 H 1S 0.01058 -0.14272 -0.06302 0.12604 -0.09852 100 2S 0.01357 -0.13794 -0.05921 0.12928 -0.10670 101 12 H 1S 0.17078 -0.01994 -0.03481 0.03384 0.15512 102 2S 0.16013 -0.02414 -0.03564 0.04769 0.18124 103 13 H 1S -0.01058 -0.14272 -0.06302 -0.12604 -0.09852 104 2S -0.01357 -0.13794 -0.05921 -0.12928 -0.10670 105 14 H 1S 0.04623 -0.00259 0.20314 0.03620 0.05461 106 2S 0.03851 -0.00481 0.18832 0.03262 0.06332 21 22 23 24 25 O O V V V Eigenvalues -- -0.29944 -0.20554 -0.01711 0.08741 0.09760 1 1 C 1S 0.00217 0.00074 0.00350 -0.00459 0.03774 2 2S -0.00320 -0.00087 -0.01169 0.01814 -0.07341 3 2PX 0.04047 -0.02007 -0.03668 0.04947 0.11852 4 2PY -0.05021 0.03603 0.02858 -0.04745 -0.06376 5 2PZ 0.31379 -0.24041 -0.23383 0.32348 0.06475 6 3S -0.02725 -0.01068 -0.00042 -0.00213 -0.48943 7 3PX 0.00804 -0.02056 -0.00707 0.07644 0.26290 8 3PY -0.02869 0.02599 0.06778 -0.06527 -0.12326 9 3PZ 0.20415 -0.18688 -0.29371 0.51031 0.07290 10 4XX 0.00165 -0.00230 0.00329 -0.00358 0.00790 11 4YY 0.00122 0.00368 -0.00496 -0.00023 -0.00597 12 4ZZ -0.00255 -0.00162 0.00166 0.00520 0.00216 13 4XY 0.00175 0.00178 -0.00369 -0.00351 -0.01562 14 4XZ 0.00750 -0.01008 0.01707 -0.01007 -0.00596 15 4YZ -0.00581 -0.01574 0.01929 0.01206 0.00142 16 2 C 1S -0.00217 0.00074 -0.00350 -0.00459 0.03774 17 2S 0.00320 -0.00087 0.01169 0.01814 -0.07341 18 2PX -0.04047 -0.02007 0.03668 0.04947 0.11852 19 2PY -0.05021 -0.03603 0.02858 0.04745 0.06376 20 2PZ 0.31379 0.24041 -0.23383 -0.32348 -0.06475 21 3S 0.02725 -0.01068 0.00042 -0.00213 -0.48943 22 3PX -0.00804 -0.02056 0.00707 0.07644 0.26290 23 3PY -0.02869 -0.02599 0.06778 0.06527 0.12326 24 3PZ 0.20415 0.18688 -0.29371 -0.51031 -0.07290 25 4XX -0.00165 -0.00230 -0.00329 -0.00358 0.00790 26 4YY -0.00122 0.00368 0.00496 -0.00023 -0.00597 27 4ZZ 0.00255 -0.00162 -0.00166 0.00520 0.00216 28 4XY 0.00175 -0.00178 -0.00369 0.00351 0.01562 29 4XZ 0.00750 0.01008 0.01707 0.01007 0.00596 30 4YZ 0.00581 -0.01574 -0.01929 0.01206 0.00142 31 3 C 1S 0.00873 -0.00286 0.00072 0.00889 0.03802 32 2S -0.01558 0.00778 0.00235 0.00151 -0.08250 33 2PX -0.03541 -0.04200 -0.05937 -0.01423 -0.00233 34 2PY -0.04077 -0.03097 -0.03696 -0.03891 0.10818 35 2PZ 0.19716 0.31464 0.33848 0.18949 0.08992 36 3S -0.07322 0.01637 -0.01139 -0.14416 -0.42929 37 3PX -0.02619 -0.03077 -0.10143 -0.09477 0.02229 38 3PY -0.04320 -0.01675 -0.04433 -0.02754 0.30483 39 3PZ 0.12289 0.24988 0.41253 0.30199 0.13431 40 4XX 0.00330 0.00284 -0.00062 0.00101 -0.01255 41 4YY -0.00154 0.00005 0.00078 0.00621 0.01551 42 4ZZ -0.00047 -0.00299 -0.00009 -0.00044 0.00144 43 4XY -0.00079 0.00212 -0.00258 -0.00217 -0.00055 44 4XZ -0.01262 -0.01182 0.00914 0.02065 0.00175 45 4YZ 0.00612 0.00326 -0.00829 -0.00859 -0.00058 46 4 C 1S 0.00536 -0.00936 0.01111 -0.04722 0.04713 47 2S -0.01788 0.02404 -0.01683 0.06329 -0.06254 48 2PX 0.04067 0.00452 -0.00474 0.04733 -0.08707 49 2PY -0.03116 0.05085 -0.04591 -0.00868 0.06330 50 2PZ -0.07998 -0.09107 -0.00247 0.04844 0.00689 51 3S 0.00900 0.04469 -0.11492 0.72945 -0.68418 52 3PX -0.02767 0.02291 -0.06206 0.13202 -0.18098 53 3PY -0.00230 0.02454 -0.10231 -0.12885 0.16068 54 3PZ -0.04461 -0.04310 0.02977 0.26714 0.03065 55 4XX 0.00416 0.00562 0.00631 0.00150 0.01201 56 4YY 0.00191 0.00657 0.00606 0.00334 -0.00037 57 4ZZ -0.00661 -0.01357 -0.01031 -0.01552 0.00045 58 4XY -0.00405 0.00216 -0.00054 0.00328 -0.01112 59 4XZ -0.00965 -0.01106 -0.01655 -0.00938 -0.00327 60 4YZ -0.00242 -0.00370 -0.00736 -0.01114 -0.00122 61 5 C 1S -0.00536 -0.00936 -0.01111 -0.04722 0.04713 62 2S 0.01788 0.02404 0.01683 0.06329 -0.06254 63 2PX -0.04067 0.00452 0.00474 0.04733 -0.08707 64 2PY -0.03116 -0.05085 -0.04591 0.00868 -0.06330 65 2PZ -0.07998 0.09107 -0.00247 -0.04844 -0.00689 66 3S -0.00900 0.04469 0.11492 0.72945 -0.68418 67 3PX 0.02767 0.02291 0.06206 0.13202 -0.18098 68 3PY -0.00230 -0.02454 -0.10231 0.12885 -0.16068 69 3PZ -0.04461 0.04310 0.02977 -0.26714 -0.03065 70 4XX -0.00416 0.00562 -0.00631 0.00150 0.01201 71 4YY -0.00191 0.00657 -0.00606 0.00334 -0.00037 72 4ZZ 0.00661 -0.01357 0.01031 -0.01552 0.00045 73 4XY -0.00405 -0.00216 -0.00054 -0.00328 0.01112 74 4XZ -0.00965 0.01106 -0.01655 0.00938 0.00327 75 4YZ 0.00242 -0.00370 0.00736 -0.01114 -0.00122 76 6 C 1S -0.00873 -0.00286 -0.00072 0.00889 0.03802 77 2S 0.01558 0.00778 -0.00235 0.00151 -0.08250 78 2PX 0.03541 -0.04200 0.05937 -0.01423 -0.00233 79 2PY -0.04077 0.03097 -0.03696 0.03891 -0.10818 80 2PZ 0.19716 -0.31464 0.33848 -0.18949 -0.08992 81 3S 0.07322 0.01637 0.01139 -0.14416 -0.42929 82 3PX 0.02619 -0.03077 0.10143 -0.09477 0.02229 83 3PY -0.04320 0.01675 -0.04433 0.02754 -0.30483 84 3PZ 0.12289 -0.24988 0.41253 -0.30199 -0.13431 85 4XX -0.00330 0.00284 0.00062 0.00101 -0.01255 86 4YY 0.00154 0.00005 -0.00078 0.00621 0.01551 87 4ZZ 0.00047 -0.00299 0.00009 -0.00044 0.00144 88 4XY -0.00079 -0.00212 -0.00258 0.00217 0.00055 89 4XZ -0.01262 0.01182 0.00914 -0.02065 -0.00175 90 4YZ -0.00612 0.00326 0.00829 -0.00859 -0.00058 91 7 H 1S -0.01238 -0.00694 0.01395 0.00963 0.06040 92 2S -0.01633 -0.00891 0.03536 0.03009 0.72503 93 8 H 1S 0.01238 -0.00694 -0.01395 0.00963 0.06040 94 2S 0.01633 -0.00891 -0.03536 0.03009 0.72503 95 9 H 1S 0.00290 0.00137 -0.00360 0.01597 0.04949 96 2S 0.00215 0.00390 -0.00422 0.05026 0.71620 97 10 H 1S -0.06484 -0.09123 -0.06805 -0.06431 -0.01497 98 2S -0.05214 -0.14998 -0.13977 -0.66819 0.22959 99 11 H 1S -0.06003 0.03411 -0.04610 0.00955 0.04810 100 2S -0.08742 0.02725 -0.13476 -0.31459 0.68187 101 12 H 1S -0.00291 0.00137 0.00360 0.01597 0.04949 102 2S -0.00215 0.00390 0.00422 0.05026 0.71620 103 13 H 1S 0.06003 0.03411 0.04610 0.00955 0.04810 104 2S 0.08742 0.02725 0.13476 -0.31459 0.68187 105 14 H 1S 0.06484 -0.09123 0.06805 -0.06431 -0.01497 106 2S 0.05214 -0.14998 0.13977 -0.66819 0.22959 26 27 28 29 30 V V V V V Eigenvalues -- 0.13980 0.14121 0.15344 0.16856 0.17389 1 1 C 1S 0.01171 0.03116 -0.00298 0.04191 -0.06285 2 2S -0.00977 -0.01594 0.01443 -0.06650 0.08828 3 2PX 0.07272 0.14521 0.05248 0.08174 -0.10819 4 2PY -0.07063 -0.05511 -0.05400 -0.08962 0.00141 5 2PZ -0.01759 -0.17649 0.01400 0.05231 0.00682 6 3S -0.23818 -0.75693 -0.18372 -0.77005 1.12648 7 3PX 0.28403 0.27691 0.07606 0.18747 -0.44255 8 3PY 0.00398 -0.23808 0.05585 -0.41403 -0.00217 9 3PZ -0.04351 -0.35547 0.03163 0.06366 -0.02321 10 4XX 0.00971 0.00694 0.00366 0.00404 0.00166 11 4YY -0.00861 0.00311 -0.00827 -0.00750 -0.00969 12 4ZZ 0.00180 -0.00067 0.00121 0.00474 -0.00164 13 4XY 0.00089 -0.00920 0.00037 0.00281 -0.00318 14 4XZ -0.00392 0.00595 0.00077 -0.00224 0.00160 15 4YZ 0.00303 -0.00410 -0.00409 -0.00031 0.00222 16 2 C 1S -0.01171 0.03116 0.00298 0.04191 0.06285 17 2S 0.00977 -0.01594 -0.01443 -0.06650 -0.08828 18 2PX -0.07272 0.14521 -0.05248 0.08174 0.10819 19 2PY -0.07063 0.05511 -0.05400 0.08962 0.00141 20 2PZ -0.01759 0.17649 0.01400 -0.05231 0.00682 21 3S 0.23817 -0.75694 0.18372 -0.77004 -1.12648 22 3PX -0.28403 0.27691 -0.07606 0.18747 0.44255 23 3PY 0.00398 0.23808 0.05585 0.41403 -0.00217 24 3PZ -0.04350 0.35547 0.03163 -0.06366 -0.02321 25 4XX -0.00971 0.00694 -0.00366 0.00404 -0.00166 26 4YY 0.00861 0.00311 0.00827 -0.00750 0.00969 27 4ZZ -0.00180 -0.00067 -0.00121 0.00474 0.00164 28 4XY 0.00089 0.00920 0.00037 -0.00281 -0.00318 29 4XZ -0.00392 -0.00595 0.00077 0.00224 0.00160 30 4YZ -0.00303 -0.00410 0.00409 -0.00031 -0.00222 31 3 C 1S -0.02905 0.01116 -0.02662 -0.08536 0.01653 32 2S 0.02046 0.01442 0.06132 0.11158 -0.00747 33 2PX -0.01037 0.01613 0.00263 0.08328 -0.06860 34 2PY -0.18650 0.07406 -0.12965 -0.08596 0.05689 35 2PZ 0.00529 -0.12141 -0.01350 0.06144 0.04731 36 3S 0.75052 -0.26047 0.35525 1.42902 -0.39194 37 3PX -0.07735 -0.23582 -0.07921 0.10876 -0.41751 38 3PY -0.38428 0.13480 -0.46983 -0.36561 0.10807 39 3PZ 0.08780 -0.24455 -0.19413 0.13010 0.10045 40 4XX 0.00851 0.00337 0.00294 -0.01269 0.00312 41 4YY -0.00771 0.00805 -0.00234 -0.00032 0.00431 42 4ZZ -0.00398 -0.00198 -0.00264 -0.00229 -0.00247 43 4XY 0.00110 -0.00697 0.00180 -0.00720 0.01309 44 4XZ -0.00154 -0.00589 0.00513 -0.00026 -0.00189 45 4YZ -0.01019 0.00561 0.00722 -0.00412 -0.00262 46 4 C 1S 0.00474 -0.05123 -0.07095 0.04592 -0.08962 47 2S -0.00737 0.03667 0.04445 -0.06472 0.08691 48 2PX 0.09571 0.13881 0.04549 0.12100 0.08669 49 2PY -0.13391 -0.08560 0.01400 0.04677 -0.00439 50 2PZ -0.14567 0.07114 0.20443 -0.05772 -0.10719 51 3S 0.01977 1.08624 1.45415 -0.67039 1.63173 52 3PX 0.40433 0.26525 -0.00222 0.31393 0.32337 53 3PY -0.30471 -0.34229 0.30422 0.27032 0.09302 54 3PZ -0.39559 0.14126 0.44975 -0.19350 -0.33556 55 4XX -0.00777 -0.00190 -0.00455 0.01093 0.00213 56 4YY 0.00337 -0.00763 0.00149 -0.00277 -0.01878 57 4ZZ 0.00574 -0.00415 -0.01460 -0.00097 -0.00110 58 4XY 0.00115 -0.00020 0.00030 0.02016 -0.00263 59 4XZ 0.00474 0.00666 -0.00171 -0.00263 0.00147 60 4YZ -0.01036 0.00062 0.01042 0.00171 -0.00213 61 5 C 1S -0.00474 -0.05123 0.07095 0.04592 0.08962 62 2S 0.00737 0.03667 -0.04445 -0.06472 -0.08691 63 2PX -0.09571 0.13881 -0.04549 0.12100 -0.08669 64 2PY -0.13391 0.08560 0.01400 -0.04677 -0.00439 65 2PZ -0.14567 -0.07114 0.20443 0.05772 -0.10719 66 3S -0.01976 1.08624 -1.45415 -0.67039 -1.63173 67 3PX -0.40433 0.26526 0.00222 0.31393 -0.32337 68 3PY -0.30470 0.34229 0.30422 -0.27032 0.09302 69 3PZ -0.39560 -0.14125 0.44975 0.19350 -0.33556 70 4XX 0.00777 -0.00190 0.00455 0.01093 -0.00213 71 4YY -0.00337 -0.00763 -0.00149 -0.00277 0.01878 72 4ZZ -0.00574 -0.00415 0.01460 -0.00097 0.00110 73 4XY 0.00115 0.00020 0.00030 -0.02016 -0.00263 74 4XZ 0.00474 -0.00666 -0.00171 0.00263 0.00147 75 4YZ 0.01036 0.00062 -0.01042 0.00171 0.00213 76 6 C 1S 0.02905 0.01116 0.02662 -0.08536 -0.01653 77 2S -0.02046 0.01442 -0.06132 0.11158 0.00747 78 2PX 0.01037 0.01613 -0.00263 0.08328 0.06860 79 2PY -0.18650 -0.07406 -0.12965 0.08596 0.05689 80 2PZ 0.00530 0.12141 -0.01350 -0.06144 0.04731 81 3S -0.75052 -0.26046 -0.35525 1.42902 0.39194 82 3PX 0.07735 -0.23582 0.07921 0.10876 0.41751 83 3PY -0.38428 -0.13479 -0.46983 0.36561 0.10807 84 3PZ 0.08781 0.24455 -0.19413 -0.13010 0.10045 85 4XX -0.00851 0.00337 -0.00294 -0.01269 -0.00312 86 4YY 0.00771 0.00805 0.00234 -0.00032 -0.00431 87 4ZZ 0.00398 -0.00198 0.00264 -0.00229 0.00247 88 4XY 0.00110 0.00697 0.00180 0.00720 0.01309 89 4XZ -0.00154 0.00589 0.00513 0.00026 -0.00189 90 4YZ 0.01019 0.00561 -0.00722 -0.00412 0.00262 91 7 H 1S 0.02251 0.02874 0.00460 0.02824 -0.01236 92 2S 0.45572 0.86244 0.18337 0.78311 -0.89129 93 8 H 1S -0.02251 0.02874 -0.00460 0.02824 0.01236 94 2S -0.45571 0.86245 -0.18337 0.78311 0.89129 95 9 H 1S -0.04364 0.02578 -0.00726 -0.02930 0.02753 96 2S -0.88413 0.28628 -0.73771 -1.00914 0.36600 97 10 H 1S 0.03868 0.01546 -0.06630 -0.00501 0.00487 98 2S 0.53908 -0.54938 -1.24003 0.41886 -0.17313 99 11 H 1S 0.05160 -0.02612 -0.02091 -0.03198 0.01935 100 2S 0.85117 -0.79450 0.08544 -0.09237 1.02039 101 12 H 1S 0.04364 0.02578 0.00726 -0.02930 -0.02753 102 2S 0.88413 0.28628 0.73771 -1.00914 -0.36600 103 13 H 1S -0.05160 -0.02612 0.02091 -0.03198 -0.01935 104 2S -0.85117 -0.79449 -0.08544 -0.09237 -1.02039 105 14 H 1S -0.03868 0.01547 0.06630 -0.00501 -0.00487 106 2S -0.53909 -0.54937 1.24003 0.41886 0.17313 31 32 33 34 35 V V V V V Eigenvalues -- 0.19452 0.21215 0.23454 0.25638 0.26988 1 1 C 1S 0.07848 -0.01668 -0.01583 0.03631 -0.00960 2 2S -0.16558 0.01673 0.01247 -0.04267 0.00389 3 2PX 0.09008 0.04973 0.13875 0.03853 -0.06921 4 2PY 0.01147 0.00228 -0.09081 0.21832 0.10717 5 2PZ 0.00664 0.06380 -0.07777 0.01183 0.01338 6 3S -0.63391 0.22161 0.37175 -0.81200 0.46579 7 3PX 0.85168 0.17057 0.61159 0.27417 -0.45277 8 3PY -0.34420 0.09548 -0.33661 0.97482 0.38225 9 3PZ -0.10470 0.16493 -0.12155 0.06719 0.10813 10 4XX -0.00012 -0.00980 0.00720 -0.01922 0.01945 11 4YY 0.01907 0.00161 -0.01299 0.02444 -0.01888 12 4ZZ -0.00281 0.00047 0.00013 -0.00061 -0.00121 13 4XY 0.00838 -0.00556 0.00451 0.00302 -0.00835 14 4XZ -0.00268 -0.00314 0.00670 0.00719 -0.00237 15 4YZ 0.00405 0.00085 -0.00064 0.00997 -0.00206 16 2 C 1S -0.07848 -0.01668 0.01583 -0.03631 -0.00960 17 2S 0.16558 0.01673 -0.01247 0.04267 0.00389 18 2PX -0.09008 0.04973 -0.13875 -0.03853 -0.06921 19 2PY 0.01147 -0.00228 -0.09081 0.21832 -0.10717 20 2PZ 0.00664 -0.06380 -0.07777 0.01183 -0.01338 21 3S 0.63391 0.22161 -0.37175 0.81200 0.46578 22 3PX -0.85168 0.17057 -0.61159 -0.27417 -0.45277 23 3PY -0.34420 -0.09548 -0.33661 0.97482 -0.38225 24 3PZ -0.10470 -0.16493 -0.12155 0.06719 -0.10813 25 4XX 0.00012 -0.00980 -0.00720 0.01922 0.01945 26 4YY -0.01907 0.00161 0.01299 -0.02444 -0.01888 27 4ZZ 0.00281 0.00047 -0.00013 0.00061 -0.00121 28 4XY 0.00838 0.00556 0.00451 0.00302 0.00835 29 4XZ -0.00268 0.00314 0.00670 0.00719 0.00237 30 4YZ -0.00405 0.00085 0.00064 -0.00997 -0.00206 31 3 C 1S 0.05461 0.04004 0.01797 -0.05593 -0.04081 32 2S -0.11192 -0.07511 -0.02334 0.07097 0.05401 33 2PX 0.01452 -0.00974 -0.06040 0.11643 0.20926 34 2PY 0.09408 0.02449 -0.05634 0.03523 0.23899 35 2PZ 0.02941 0.06388 -0.00832 0.07238 0.03541 36 3S -0.30971 -0.80646 -0.16188 1.37870 0.71798 37 3PX 0.13606 -0.12646 -0.58844 0.34610 0.95098 38 3PY 0.81212 0.07386 -0.18847 0.07919 1.12349 39 3PZ 0.10867 0.28904 -0.00051 0.22719 0.26714 40 4XX 0.01296 0.00516 0.00203 -0.02537 0.00078 41 4YY 0.00523 -0.00988 -0.00003 0.02551 -0.00518 42 4ZZ -0.00399 0.00047 0.00041 -0.00246 0.00091 43 4XY -0.00582 -0.00503 0.02242 -0.00703 -0.01104 44 4XZ 0.00038 -0.00406 -0.00129 -0.01337 0.00026 45 4YZ -0.00380 -0.01061 0.00953 -0.00111 -0.00122 46 4 C 1S -0.03959 -0.00835 -0.07146 -0.00016 0.04598 47 2S 0.09101 0.00509 0.06458 -0.00935 -0.03201 48 2PX 0.04468 0.08191 -0.15530 0.18240 0.16259 49 2PY -0.05689 -0.08394 0.19395 0.25721 0.03193 50 2PZ -0.00565 -0.28419 -0.14533 -0.06775 0.03230 51 3S 0.21996 0.15292 1.32555 0.17703 -1.07327 52 3PX 0.49744 0.09803 -0.83560 0.78814 1.00055 53 3PY -0.31032 -0.46296 0.99703 1.06796 0.38745 54 3PZ 0.10423 -1.15356 -0.55968 -0.24206 0.24997 55 4XX -0.00686 -0.00881 0.00224 0.01984 0.02050 56 4YY -0.00507 0.00935 -0.02290 -0.01338 -0.00702 57 4ZZ 0.00190 -0.00168 0.00949 -0.00454 -0.00584 58 4XY -0.00404 0.00087 0.00240 -0.00223 0.02544 59 4XZ 0.00176 -0.00676 -0.01517 0.00688 0.00571 60 4YZ -0.00081 0.00767 0.00709 0.01199 -0.00210 61 5 C 1S 0.03959 -0.00835 0.07146 0.00016 0.04598 62 2S -0.09101 0.00509 -0.06458 0.00935 -0.03201 63 2PX -0.04468 0.08191 0.15530 -0.18240 0.16259 64 2PY -0.05689 0.08394 0.19395 0.25721 -0.03193 65 2PZ -0.00565 0.28419 -0.14533 -0.06775 -0.03230 66 3S -0.21996 0.15292 -1.32555 -0.17703 -1.07327 67 3PX -0.49744 0.09802 0.83560 -0.78814 1.00055 68 3PY -0.31032 0.46296 0.99703 1.06796 -0.38745 69 3PZ 0.10423 1.15356 -0.55968 -0.24206 -0.24997 70 4XX 0.00686 -0.00881 -0.00224 -0.01984 0.02050 71 4YY 0.00507 0.00935 0.02290 0.01338 -0.00702 72 4ZZ -0.00190 -0.00168 -0.00949 0.00454 -0.00584 73 4XY -0.00404 -0.00087 0.00240 -0.00223 -0.02544 74 4XZ 0.00176 0.00676 -0.01517 0.00688 -0.00571 75 4YZ 0.00081 0.00767 -0.00709 -0.01199 -0.00210 76 6 C 1S -0.05461 0.04004 -0.01797 0.05593 -0.04081 77 2S 0.11192 -0.07511 0.02334 -0.07097 0.05401 78 2PX -0.01452 -0.00974 0.06040 -0.11643 0.20926 79 2PY 0.09408 -0.02449 -0.05634 0.03523 -0.23899 80 2PZ 0.02941 -0.06388 -0.00832 0.07238 -0.03541 81 3S 0.30971 -0.80646 0.16188 -1.37870 0.71798 82 3PX -0.13606 -0.12646 0.58844 -0.34610 0.95098 83 3PY 0.81212 -0.07386 -0.18847 0.07919 -1.12348 84 3PZ 0.10867 -0.28904 -0.00051 0.22719 -0.26714 85 4XX -0.01296 0.00516 -0.00203 0.02537 0.00078 86 4YY -0.00523 -0.00988 0.00003 -0.02551 -0.00518 87 4ZZ 0.00399 0.00047 -0.00041 0.00246 0.00091 88 4XY -0.00582 0.00503 0.02242 -0.00703 0.01104 89 4XZ 0.00038 0.00406 -0.00129 -0.01337 -0.00026 90 4YZ 0.00380 -0.01061 -0.00953 0.00111 -0.00122 91 7 H 1S 0.04156 0.00005 0.02204 -0.04770 0.05745 92 2S 1.25003 0.01475 0.73837 -0.05722 -0.65660 93 8 H 1S -0.04156 0.00005 -0.02204 0.04770 0.05745 94 2S -1.25003 0.01475 -0.73837 0.05722 -0.65660 95 9 H 1S 0.05150 -0.01567 0.02879 0.08735 -0.00169 96 2S 1.07383 0.43770 -0.07502 -0.19986 0.96445 97 10 H 1S -0.00845 0.02000 0.05339 -0.00887 -0.02479 98 2S -0.35130 1.17577 0.40636 0.14487 -0.07041 99 11 H 1S 0.04005 -0.01562 -0.04847 -0.04856 -0.08998 100 2S 0.66773 -1.01639 -0.47838 0.12333 -0.32042 101 12 H 1S -0.05150 -0.01567 -0.02879 -0.08735 -0.00169 102 2S -1.07383 0.43770 0.07502 0.19987 0.96445 103 13 H 1S -0.04005 -0.01562 0.04847 0.04856 -0.08998 104 2S -0.66773 -1.01639 0.47838 -0.12333 -0.32042 105 14 H 1S 0.00845 0.02000 -0.05339 0.00887 -0.02479 106 2S 0.35130 1.17577 -0.40635 -0.14487 -0.07041 36 37 38 39 40 V V V V V Eigenvalues -- 0.34213 0.40890 0.48237 0.48784 0.53098 1 1 C 1S -0.05775 -0.08868 -0.03997 -0.00239 0.00544 2 2S 0.04639 0.07349 0.01178 0.11793 0.01839 3 2PX 0.11837 0.10944 0.19811 0.23132 0.00649 4 2PY 0.02273 -0.21155 0.23365 0.25315 -0.11741 5 2PZ -0.04701 -0.00817 0.13439 0.04052 0.40910 6 3S 2.28764 2.90968 2.43424 0.07284 -0.35171 7 3PX 1.33353 1.26458 2.64032 -0.23427 -0.39936 8 3PY 0.90488 -2.25490 1.68327 -0.35324 -0.20307 9 3PZ -0.14833 -0.44391 -0.01566 -0.01969 -0.33833 10 4XX -0.01223 0.01335 -0.00173 0.03240 0.01280 11 4YY 0.01367 -0.00913 0.02363 -0.02349 -0.00961 12 4ZZ -0.00236 0.00036 -0.00767 0.00167 -0.00290 13 4XY -0.03756 0.01171 0.00674 0.03434 -0.00733 14 4XZ -0.00649 -0.00290 -0.00329 0.00238 0.01889 15 4YZ 0.00158 0.00226 0.00383 -0.00443 0.00570 16 2 C 1S -0.05775 0.08868 0.03997 -0.00239 -0.00544 17 2S 0.04639 -0.07349 -0.01178 0.11793 -0.01839 18 2PX 0.11837 -0.10944 -0.19811 0.23132 -0.00649 19 2PY -0.02273 -0.21155 0.23365 -0.25315 -0.11741 20 2PZ 0.04701 -0.00817 0.13439 -0.04053 0.40910 21 3S 2.28764 -2.90968 -2.43424 0.07284 0.35171 22 3PX 1.33353 -1.26458 -2.64032 -0.23426 0.39936 23 3PY -0.90488 -2.25491 1.68326 0.35323 -0.20307 24 3PZ 0.14833 -0.44391 -0.01566 0.01969 -0.33833 25 4XX -0.01223 -0.01335 0.00173 0.03240 -0.01280 26 4YY 0.01367 0.00913 -0.02363 -0.02349 0.00961 27 4ZZ -0.00236 -0.00036 0.00767 0.00167 0.00290 28 4XY 0.03756 0.01171 0.00674 -0.03434 -0.00733 29 4XZ 0.00649 -0.00290 -0.00329 -0.00238 0.01889 30 4YZ 0.00158 -0.00226 -0.00383 -0.00443 -0.00570 31 3 C 1S 0.05036 -0.06186 -0.05353 0.00623 0.00706 32 2S -0.04832 0.02098 -0.06254 0.09438 -0.09926 33 2PX 0.20373 0.18431 -0.11464 -0.32599 -0.11528 34 2PY -0.14059 0.11206 0.01802 0.05202 -0.10721 35 2PZ 0.00287 0.08922 -0.00143 -0.05688 0.40614 36 3S -1.76238 1.99044 3.06006 -0.09064 -0.19889 37 3PX 1.57694 0.62381 -2.59297 0.66291 0.56695 38 3PY -1.06197 1.82777 1.52661 -0.16033 -0.04565 39 3PZ -0.03733 0.32700 -0.23592 0.06201 -0.17211 40 4XX -0.00151 0.02103 -0.01960 0.01368 -0.00276 41 4YY 0.00154 -0.00542 0.01266 -0.00474 -0.01651 42 4ZZ 0.00284 -0.00508 0.00083 -0.00226 -0.00781 43 4XY -0.01830 0.02494 0.02112 -0.04893 0.00421 44 4XZ -0.00643 0.00127 0.00366 -0.00200 -0.03293 45 4YZ 0.00033 -0.00771 0.00127 -0.00878 -0.00328 46 4 C 1S 0.00681 0.05304 0.02413 -0.00139 -0.00962 47 2S -0.01037 0.05322 -0.00712 0.04077 0.05107 48 2PX 0.03620 -0.02845 -0.13174 0.07897 -0.05339 49 2PY 0.09850 0.09114 -0.12525 0.30447 0.20454 50 2PZ 0.05291 -0.01344 0.11789 -0.01877 0.10603 51 3S -0.36863 -1.90684 -0.52610 -0.15786 -0.23309 52 3PX -0.12180 1.72416 0.10526 -0.14001 0.17987 53 3PY 0.35063 -0.00110 -1.44135 -0.29911 0.04646 54 3PZ 0.27745 0.43548 0.21273 0.01180 -0.24972 55 4XX -0.01641 0.02285 0.00662 -0.05034 -0.02792 56 4YY 0.01463 -0.00032 -0.02150 0.05031 -0.03228 57 4ZZ 0.00191 -0.01475 0.01283 0.00625 0.04969 58 4XY 0.01614 0.00950 0.00030 -0.00888 0.01485 59 4XZ 0.00374 0.02517 0.00535 -0.00064 0.01588 60 4YZ -0.00219 0.00670 -0.03727 -0.02099 -0.01774 61 5 C 1S 0.00681 -0.05304 -0.02413 -0.00139 0.00962 62 2S -0.01037 -0.05322 0.00712 0.04077 -0.05107 63 2PX 0.03620 0.02845 0.13174 0.07897 0.05339 64 2PY -0.09850 0.09114 -0.12526 -0.30447 0.20454 65 2PZ -0.05291 -0.01344 0.11789 0.01877 0.10603 66 3S -0.36863 1.90684 0.52610 -0.15786 0.23309 67 3PX -0.12180 -1.72416 -0.10526 -0.14001 -0.17987 68 3PY -0.35063 -0.00110 -1.44135 0.29911 0.04646 69 3PZ -0.27745 0.43548 0.21273 -0.01180 -0.24972 70 4XX -0.01641 -0.02285 -0.00662 -0.05034 0.02792 71 4YY 0.01463 0.00032 0.02150 0.05031 0.03228 72 4ZZ 0.00191 0.01475 -0.01283 0.00625 -0.04969 73 4XY -0.01614 0.00950 0.00030 0.00888 0.01485 74 4XZ -0.00374 0.02517 0.00535 0.00064 0.01588 75 4YZ -0.00219 -0.00670 0.03727 -0.02099 0.01774 76 6 C 1S 0.05036 0.06186 0.05353 0.00623 -0.00706 77 2S -0.04832 -0.02098 0.06254 0.09438 0.09926 78 2PX 0.20373 -0.18431 0.11464 -0.32599 0.11528 79 2PY 0.14059 0.11206 0.01802 -0.05202 -0.10721 80 2PZ -0.00287 0.08922 -0.00143 0.05688 0.40614 81 3S -1.76238 -1.99044 -3.06006 -0.09064 0.19889 82 3PX 1.57694 -0.62381 2.59297 0.66290 -0.56695 83 3PY 1.06197 1.82777 1.52661 0.16033 -0.04565 84 3PZ 0.03733 0.32700 -0.23592 -0.06200 -0.17211 85 4XX -0.00151 -0.02103 0.01960 0.01368 0.00276 86 4YY 0.00154 0.00542 -0.01266 -0.00474 0.01651 87 4ZZ 0.00284 0.00508 -0.00083 -0.00226 0.00781 88 4XY 0.01830 0.02494 0.02112 0.04893 0.00421 89 4XZ 0.00643 0.00127 0.00366 0.00200 -0.03293 90 4YZ 0.00033 0.00771 -0.00127 -0.00878 0.00328 91 7 H 1S 0.10815 -0.02614 -0.03137 -0.02497 0.01762 92 2S 0.22631 0.95186 0.54060 0.04939 -0.10114 93 8 H 1S 0.10815 0.02614 0.03137 -0.02497 -0.01762 94 2S 0.22631 -0.95186 -0.54060 0.04940 0.10114 95 9 H 1S -0.02197 -0.10365 0.05070 -0.01923 -0.02889 96 2S -0.53548 0.79212 0.37601 -0.01639 -0.03226 97 10 H 1S 0.00044 -0.09946 0.05111 0.01342 0.24430 98 2S -0.18032 -0.09675 -0.13644 -0.00318 0.02237 99 11 H 1S -0.07699 0.02242 0.02327 -0.07447 0.16686 100 2S 0.30123 0.14701 0.10210 0.08451 -0.06074 101 12 H 1S -0.02197 0.10365 -0.05070 -0.01923 0.02889 102 2S -0.53548 -0.79212 -0.37601 -0.01638 0.03226 103 13 H 1S -0.07699 -0.02242 -0.02327 -0.07447 -0.16686 104 2S 0.30123 -0.14701 -0.10210 0.08451 0.06074 105 14 H 1S 0.00044 0.09946 -0.05111 0.01342 -0.24430 106 2S -0.18032 0.09675 0.13644 -0.00318 -0.02237 41 42 43 44 45 V V V V V Eigenvalues -- 0.55217 0.58234 0.58619 0.60159 0.60877 1 1 C 1S -0.00512 -0.00052 -0.05818 -0.05119 -0.00465 2 2S 0.27990 0.29907 -0.07177 0.16379 0.15557 3 2PX 0.16037 0.13421 -0.08392 0.08127 0.08590 4 2PY -0.18856 0.10678 -0.41779 -0.09066 0.04331 5 2PZ -0.00074 -0.03768 0.01523 -0.29008 0.30445 6 3S -0.24500 -0.02528 0.21858 0.48153 -0.24232 7 3PX -0.12057 0.03254 0.78490 0.60110 -0.04582 8 3PY 0.20029 -0.07696 0.87402 0.05485 -0.01996 9 3PZ 0.02579 0.02269 0.00450 0.17250 -0.35376 10 4XX -0.02996 0.04348 -0.04208 -0.02267 0.01844 11 4YY 0.06544 0.02517 -0.07644 -0.02364 0.00742 12 4ZZ 0.00681 -0.00993 0.04617 0.03154 -0.00727 13 4XY 0.04599 -0.01897 -0.00837 -0.00829 -0.03871 14 4XZ 0.00791 -0.02867 0.01023 -0.00465 0.03019 15 4YZ 0.01106 -0.00195 -0.02137 0.00947 0.01328 16 2 C 1S -0.00512 -0.00052 0.05818 0.05119 -0.00465 17 2S 0.27990 0.29907 0.07177 -0.16378 0.15557 18 2PX 0.16037 0.13421 0.08392 -0.08127 0.08590 19 2PY 0.18856 -0.10678 -0.41779 -0.09066 -0.04331 20 2PZ 0.00074 0.03768 0.01523 -0.29008 -0.30445 21 3S -0.24500 -0.02528 -0.21858 -0.48153 -0.24232 22 3PX -0.12057 0.03254 -0.78490 -0.60110 -0.04582 23 3PY -0.20029 0.07696 0.87402 0.05485 0.01996 24 3PZ -0.02579 -0.02269 0.00450 0.17250 0.35376 25 4XX -0.02996 0.04348 0.04208 0.02267 0.01844 26 4YY 0.06544 0.02517 0.07644 0.02364 0.00742 27 4ZZ 0.00681 -0.00993 -0.04617 -0.03154 -0.00727 28 4XY -0.04599 0.01897 -0.00837 -0.00829 0.03871 29 4XZ -0.00791 0.02867 0.01023 -0.00465 -0.03019 30 4YZ 0.01106 -0.00195 0.02137 -0.00947 0.01328 31 3 C 1S 0.00576 0.03803 0.01056 -0.04843 0.02195 32 2S 0.19223 0.13151 0.25512 -0.07448 0.06840 33 2PX 0.04022 -0.20514 -0.37672 -0.16537 0.03591 34 2PY 0.13646 -0.08788 0.04304 0.10067 -0.09179 35 2PZ 0.01345 0.31885 -0.11850 -0.12132 -0.54988 36 3S -0.07029 -0.18507 0.66836 0.59740 0.02328 37 3PX -0.05280 0.57111 0.24513 -0.10708 0.05425 38 3PY -0.04053 -0.06901 0.36179 0.32563 0.32767 39 3PZ 0.00284 -0.19126 0.14499 0.20683 0.61900 40 4XX 0.08638 0.05091 0.05687 -0.06719 0.03113 41 4YY -0.03641 0.04895 0.05142 -0.04576 0.05681 42 4ZZ -0.00344 -0.03537 -0.02924 0.03189 -0.03661 43 4XY 0.02033 0.00290 0.01471 -0.01338 0.00797 44 4XZ 0.02006 0.00191 0.00990 -0.01495 0.02159 45 4YZ -0.00099 0.02302 0.01028 -0.03377 -0.01920 46 4 C 1S -0.00763 -0.01439 -0.01241 0.00050 -0.00363 47 2S 0.16961 0.08446 0.14901 -0.04730 0.06754 48 2PX -0.39868 -0.16180 -0.20373 0.37521 -0.20384 49 2PY 0.00071 -0.38526 -0.00910 0.28979 -0.10708 50 2PZ -0.08080 0.10956 -0.12465 0.25643 -0.09007 51 3S -0.11646 -0.53624 -0.52189 -0.35643 -0.25358 52 3PX 0.44843 0.12770 0.46869 -0.40607 0.31257 53 3PY -0.01033 0.61721 -0.08049 -0.54838 0.15657 54 3PZ 0.02096 -0.29958 0.23924 -0.34563 0.00961 55 4XX -0.01098 -0.01352 -0.00335 -0.02191 0.00315 56 4YY 0.03055 -0.04413 -0.00647 -0.04378 -0.00935 57 4ZZ 0.00566 0.03531 0.00725 0.04760 0.00037 58 4XY 0.05805 -0.00835 -0.01924 -0.00169 -0.02786 59 4XZ 0.02759 -0.01305 -0.00188 0.00295 0.01228 60 4YZ -0.01220 0.03544 -0.00145 -0.01367 0.00201 61 5 C 1S -0.00763 -0.01439 0.01241 -0.00050 -0.00363 62 2S 0.16961 0.08446 -0.14901 0.04730 0.06753 63 2PX -0.39868 -0.16180 0.20373 -0.37521 -0.20384 64 2PY -0.00071 0.38526 -0.00910 0.28979 0.10708 65 2PZ 0.08080 -0.10956 -0.12465 0.25643 0.09007 66 3S -0.11646 -0.53625 0.52189 0.35643 -0.25358 67 3PX 0.44843 0.12770 -0.46869 0.40607 0.31257 68 3PY 0.01033 -0.61721 -0.08049 -0.54838 -0.15657 69 3PZ -0.02096 0.29958 0.23924 -0.34563 -0.00961 70 4XX -0.01098 -0.01352 0.00335 0.02191 0.00315 71 4YY 0.03055 -0.04413 0.00647 0.04378 -0.00935 72 4ZZ 0.00566 0.03531 -0.00725 -0.04760 0.00037 73 4XY -0.05805 0.00835 -0.01924 -0.00169 0.02786 74 4XZ -0.02759 0.01305 -0.00188 0.00295 -0.01228 75 4YZ -0.01220 0.03544 0.00145 0.01367 0.00201 76 6 C 1S 0.00576 0.03803 -0.01056 0.04843 0.02195 77 2S 0.19223 0.13151 -0.25512 0.07448 0.06840 78 2PX 0.04022 -0.20514 0.37672 0.16537 0.03591 79 2PY -0.13646 0.08788 0.04304 0.10067 0.09179 80 2PZ -0.01345 -0.31885 -0.11850 -0.12132 0.54988 81 3S -0.07029 -0.18506 -0.66836 -0.59740 0.02329 82 3PX -0.05281 0.57111 -0.24513 0.10708 0.05425 83 3PY 0.04053 0.06901 0.36179 0.32563 -0.32767 84 3PZ -0.00284 0.19126 0.14499 0.20683 -0.61900 85 4XX 0.08638 0.05091 -0.05687 0.06719 0.03113 86 4YY -0.03641 0.04895 -0.05142 0.04576 0.05681 87 4ZZ -0.00344 -0.03537 0.02924 -0.03189 -0.03661 88 4XY -0.02033 -0.00290 0.01471 -0.01338 -0.00797 89 4XZ -0.02006 -0.00191 0.00990 -0.01495 -0.02159 90 4YZ -0.00099 0.02302 -0.01028 0.03377 -0.01920 91 7 H 1S -0.19807 0.16026 -0.25096 -0.13037 0.13595 92 2S 0.19408 0.01117 0.15483 0.30549 -0.01709 93 8 H 1S -0.19807 0.16026 0.25096 0.13037 0.13595 94 2S 0.19408 0.01117 -0.15483 -0.30549 -0.01709 95 9 H 1S -0.17870 0.25458 0.17772 -0.14981 0.22148 96 2S 0.20098 -0.09466 0.14841 0.20275 0.09738 97 10 H 1S 0.01211 0.14630 -0.03582 0.18151 0.02156 98 2S 0.01471 0.10458 -0.11484 -0.01274 -0.02215 99 11 H 1S -0.26438 0.01796 0.01153 0.12070 0.05752 100 2S 0.09022 -0.00771 0.06643 0.04102 -0.06666 101 12 H 1S -0.17870 0.25458 -0.17772 0.14981 0.22148 102 2S 0.20098 -0.09466 -0.14841 -0.20275 0.09738 103 13 H 1S -0.26438 0.01796 -0.01153 -0.12070 0.05752 104 2S 0.09022 -0.00771 -0.06643 -0.04102 -0.06666 105 14 H 1S 0.01211 0.14630 0.03582 -0.18151 0.02156 106 2S 0.01471 0.10458 0.11484 0.01274 -0.02215 46 47 48 49 50 V V V V V Eigenvalues -- 0.63739 0.64308 0.64833 0.66196 0.72455 1 1 C 1S -0.05302 0.03320 -0.00286 0.00568 -0.01200 2 2S -0.43983 -0.02300 -0.10662 0.03425 0.15299 3 2PX 0.23039 -0.04160 0.07266 0.11023 0.22266 4 2PY 0.36752 0.17242 -0.08151 -0.04963 0.07966 5 2PZ -0.00857 -0.19081 0.43908 0.49166 -0.00442 6 3S 0.77425 0.13764 0.55394 -0.17047 -0.62924 7 3PX -0.20510 -0.08240 0.04150 -0.35803 -0.30701 8 3PY -0.21005 -0.18997 0.18249 0.03536 0.68026 9 3PZ 0.02498 0.19379 -0.60634 -0.63356 0.27830 10 4XX -0.12210 0.03494 -0.00111 0.00242 -0.02287 11 4YY -0.09547 0.00853 -0.01173 0.01145 0.00112 12 4ZZ 0.05674 -0.01505 0.00343 -0.01081 0.01124 13 4XY -0.01862 -0.00833 0.02245 -0.00419 -0.02671 14 4XZ 0.01523 -0.03846 0.01446 0.00141 0.02001 15 4YZ -0.02529 0.02378 -0.00479 -0.03483 -0.01662 16 2 C 1S -0.05302 -0.03320 -0.00286 -0.00568 0.01200 17 2S -0.43983 0.02299 -0.10662 -0.03425 -0.15299 18 2PX 0.23039 0.04160 0.07266 -0.11023 -0.22266 19 2PY -0.36752 0.17241 0.08151 -0.04963 0.07966 20 2PZ 0.00857 -0.19081 -0.43908 0.49166 -0.00442 21 3S 0.77425 -0.13764 0.55394 0.17047 0.62924 22 3PX -0.20510 0.08240 0.04150 0.35803 0.30701 23 3PY 0.21005 -0.18997 -0.18249 0.03536 0.68026 24 3PZ -0.02498 0.19379 0.60635 -0.63356 0.27830 25 4XX -0.12210 -0.03494 -0.00111 -0.00242 0.02287 26 4YY -0.09547 -0.00853 -0.01173 -0.01145 -0.00112 27 4ZZ 0.05674 0.01505 0.00344 0.01081 -0.01124 28 4XY 0.01862 -0.00833 -0.02245 -0.00419 -0.02671 29 4XZ -0.01523 -0.03846 -0.01446 0.00141 0.02001 30 4YZ -0.02529 -0.02378 -0.00479 0.03483 0.01662 31 3 C 1S 0.04223 0.02092 -0.00729 -0.00702 -0.02024 32 2S -0.35330 -0.23917 -0.05056 -0.04330 -0.03429 33 2PX 0.16186 -0.07925 0.02092 0.07542 -0.26651 34 2PY -0.20544 -0.21092 0.18052 0.06290 0.07449 35 2PZ 0.01521 -0.12676 0.01730 -0.50420 0.28883 36 3S 0.43378 0.66003 -0.30514 -0.30381 -0.36627 37 3PX 0.19283 0.20914 0.11544 -0.11829 -0.29754 38 3PY 0.08959 0.57130 -0.75243 -0.24459 -0.52013 39 3PZ -0.01807 0.21584 0.05531 0.71960 -0.87965 40 4XX 0.05392 0.00565 -0.01786 -0.01876 -0.05260 41 4YY -0.01918 0.02735 -0.04207 -0.01345 -0.04266 42 4ZZ -0.02734 -0.03047 0.02074 0.00908 0.04516 43 4XY -0.02289 0.04342 -0.00903 0.00108 0.01770 44 4XZ 0.01003 0.00806 -0.00480 -0.02012 0.01082 45 4YZ 0.00506 -0.02714 -0.03139 -0.00599 0.03439 46 4 C 1S -0.00925 -0.03215 -0.00435 -0.01172 -0.02634 47 2S 0.06733 0.34624 -0.03345 0.07773 0.10861 48 2PX -0.15695 -0.42832 0.20850 0.10806 0.19241 49 2PY -0.17627 0.45962 -0.11593 0.23975 0.24567 50 2PZ -0.03530 -0.09269 0.42529 -0.02073 -0.36307 51 3S -0.25288 -1.25899 -0.21974 -0.17252 -0.18279 52 3PX 0.33983 1.32055 -0.51970 -0.27734 -1.00744 53 3PY 0.29059 -1.17335 0.29343 -0.41024 -0.95725 54 3PZ 0.22676 0.36746 -1.00284 -0.01349 0.89443 55 4XX -0.00313 0.00842 -0.02241 0.01518 0.03974 56 4YY 0.00800 -0.05186 -0.03999 -0.00854 -0.00836 57 4ZZ -0.00066 0.03593 0.04793 -0.00611 -0.04704 58 4XY -0.00458 -0.00479 0.04244 -0.01059 -0.02158 59 4XZ -0.00269 0.02227 -0.01227 -0.00647 -0.04499 60 4YZ 0.00472 0.00600 0.03996 0.02676 0.04416 61 5 C 1S -0.00925 0.03215 -0.00435 0.01172 0.02634 62 2S 0.06733 -0.34624 -0.03345 -0.07773 -0.10861 63 2PX -0.15695 0.42831 0.20850 -0.10806 -0.19241 64 2PY 0.17627 0.45962 0.11593 0.23975 0.24567 65 2PZ 0.03530 -0.09269 -0.42529 -0.02073 -0.36307 66 3S -0.25288 1.25899 -0.21974 0.17252 0.18279 67 3PX 0.33983 -1.32055 -0.51971 0.27734 1.00744 68 3PY -0.29059 -1.17335 -0.29344 -0.41024 -0.95725 69 3PZ -0.22676 0.36746 1.00284 -0.01349 0.89443 70 4XX -0.00313 -0.00842 -0.02241 -0.01518 -0.03974 71 4YY 0.00800 0.05186 -0.03999 0.00854 0.00836 72 4ZZ -0.00066 -0.03593 0.04793 0.00611 0.04704 73 4XY 0.00458 -0.00479 -0.04244 -0.01059 -0.02158 74 4XZ 0.00269 0.02227 0.01227 -0.00647 -0.04499 75 4YZ 0.00472 -0.00600 0.03996 -0.02676 -0.04416 76 6 C 1S 0.04223 -0.02092 -0.00729 0.00702 0.02024 77 2S -0.35330 0.23917 -0.05056 0.04330 0.03429 78 2PX 0.16186 0.07925 0.02092 -0.07542 0.26651 79 2PY 0.20544 -0.21092 -0.18052 0.06290 0.07449 80 2PZ -0.01521 -0.12676 -0.01730 -0.50420 0.28883 81 3S 0.43378 -0.66003 -0.30515 0.30381 0.36627 82 3PX 0.19283 -0.20914 0.11544 0.11829 0.29754 83 3PY -0.08959 0.57130 0.75243 -0.24459 -0.52013 84 3PZ 0.01807 0.21584 -0.05531 0.71960 -0.87965 85 4XX 0.05392 -0.00565 -0.01786 0.01876 0.05260 86 4YY -0.01918 -0.02735 -0.04207 0.01345 0.04266 87 4ZZ -0.02734 0.03047 0.02074 -0.00908 -0.04516 88 4XY 0.02289 0.04342 0.00903 0.00108 0.01770 89 4XZ -0.01003 0.00806 0.00480 -0.02012 0.01082 90 4YZ 0.00506 0.02714 -0.03139 0.00599 -0.03439 91 7 H 1S -0.34950 0.13026 -0.15097 0.04573 -0.01519 92 2S -0.05141 -0.21825 -0.00033 -0.08394 -0.20787 93 8 H 1S -0.34950 -0.13026 -0.15097 -0.04573 0.01519 94 2S -0.05141 0.21825 -0.00032 0.08394 0.20787 95 9 H 1S 0.02264 0.01117 -0.16228 -0.07689 -0.17664 96 2S -0.01976 0.04779 -0.26039 -0.04425 -0.22463 97 10 H 1S -0.07556 -0.05739 0.14315 -0.11148 -0.29932 98 2S -0.09768 -0.29152 0.32091 0.00967 -0.14099 99 11 H 1S -0.07733 0.17067 -0.00805 -0.06528 -0.12000 100 2S -0.00826 0.44376 0.16088 0.06161 -0.07368 101 12 H 1S 0.02264 -0.01117 -0.16228 0.07689 0.17664 102 2S -0.01976 -0.04779 -0.26039 0.04425 0.22463 103 13 H 1S -0.07733 -0.17067 -0.00805 0.06528 0.12000 104 2S -0.00826 -0.44376 0.16087 -0.06161 0.07368 105 14 H 1S -0.07556 0.05739 0.14315 0.11148 0.29932 106 2S -0.09768 0.29152 0.32091 -0.00966 0.14099 51 52 53 54 55 V V V V V Eigenvalues -- 0.73461 0.76570 0.83398 0.85022 0.85167 1 1 C 1S 0.00203 0.02377 -0.02193 -0.00876 -0.00217 2 2S -0.00699 -0.17876 -0.11633 0.04552 -0.13804 3 2PX -0.00029 -0.17650 -0.47357 -0.02888 -0.11524 4 2PY 0.03941 -0.18922 0.20766 0.28339 0.01225 5 2PZ -0.52685 0.04446 0.07297 0.06399 0.01512 6 3S 0.38395 0.58622 1.95666 0.47089 0.88091 7 3PX 0.11705 0.16190 2.05054 0.69736 0.65996 8 3PY -0.06650 0.49409 -1.22605 -1.29496 -0.03099 9 3PZ 1.26918 -0.08897 -0.28863 -0.32966 -0.09085 10 4XX 0.00294 0.00999 -0.02185 0.01213 0.03384 11 4YY 0.00175 0.02437 0.04553 0.02127 -0.03298 12 4ZZ 0.00022 -0.02389 0.00077 -0.00686 -0.00165 13 4XY 0.02596 0.04238 0.04920 -0.04946 0.03218 14 4XZ 0.00057 0.00944 0.01985 0.01824 -0.00258 15 4YZ 0.00466 0.00275 -0.02524 0.01799 -0.00367 16 2 C 1S 0.00203 0.02377 0.02193 0.00876 -0.00217 17 2S -0.00699 -0.17875 0.11633 -0.04552 -0.13804 18 2PX -0.00028 -0.17650 0.47357 0.02888 -0.11524 19 2PY -0.03941 0.18922 0.20766 0.28339 -0.01225 20 2PZ 0.52685 -0.04446 0.07297 0.06399 -0.01512 21 3S 0.38394 0.58622 -1.95666 -0.47090 0.88091 22 3PX 0.11705 0.16190 -2.05054 -0.69736 0.65996 23 3PY 0.06650 -0.49409 -1.22605 -1.29496 0.03099 24 3PZ -1.26918 0.08897 -0.28863 -0.32966 0.09085 25 4XX 0.00294 0.00999 0.02185 -0.01213 0.03384 26 4YY 0.00175 0.02437 -0.04553 -0.02127 -0.03298 27 4ZZ 0.00022 -0.02389 -0.00077 0.00686 -0.00165 28 4XY -0.02596 -0.04238 0.04920 -0.04946 -0.03218 29 4XZ -0.00057 -0.00944 0.01985 0.01824 0.00258 30 4YZ 0.00466 0.00275 0.02524 -0.01799 -0.00367 31 3 C 1S 0.00279 -0.02422 0.01327 -0.03679 0.01781 32 2S -0.01926 -0.43832 0.23219 0.01110 -0.16918 33 2PX -0.02481 -0.54663 0.22216 -0.34406 -0.08393 34 2PY 0.16497 -0.17517 -0.12295 -0.32057 0.45081 35 2PZ -0.39780 -0.10256 0.03266 -0.17363 -0.01472 36 3S -0.07417 1.04650 0.13325 0.86670 -0.13410 37 3PX 0.19888 1.38525 -0.95334 1.40536 0.46855 38 3PY -0.60324 0.49820 1.15012 1.12612 -1.68976 39 3PZ 1.04613 0.18297 -0.24026 0.49762 -0.20962 40 4XX 0.00099 -0.04258 0.00331 0.04995 -0.03523 41 4YY -0.01740 -0.07227 0.10123 -0.09914 0.02087 42 4ZZ 0.00118 0.01883 -0.03113 0.03251 -0.02187 43 4XY 0.00020 0.04930 -0.06581 0.01575 0.02718 44 4XZ -0.01517 0.01166 -0.00171 -0.02859 -0.02355 45 4YZ -0.00258 -0.00924 0.01325 -0.01189 -0.01241 46 4 C 1S -0.00700 -0.02799 0.00116 -0.01159 -0.00840 47 2S 0.03113 0.00335 0.02928 0.08066 0.00345 48 2PX 0.03220 -0.10766 0.25810 0.02275 0.24088 49 2PY -0.13505 -0.24991 0.20273 -0.34108 -0.25958 50 2PZ 0.30554 -0.00099 -0.35171 -0.25812 -0.51061 51 3S -0.48320 -0.79068 -0.63875 -0.62222 0.04181 52 3PX -0.18756 0.80097 -0.73675 0.72582 -0.77829 53 3PY 0.36725 0.51071 -1.31571 1.46872 0.79269 54 3PZ -0.96014 0.41408 0.84085 0.36689 1.27052 55 4XX -0.01508 -0.03724 0.00000 -0.08743 -0.02805 56 4YY -0.03053 0.00132 -0.04799 0.01906 -0.03199 57 4ZZ 0.03119 -0.00836 0.04012 0.05450 0.05318 58 4XY 0.02070 -0.04594 0.01783 0.01744 0.04568 59 4XZ -0.01282 -0.02111 0.02265 0.02649 0.03426 60 4YZ 0.02554 -0.01801 -0.02587 -0.01021 0.00175 61 5 C 1S -0.00700 -0.02799 -0.00116 0.01159 -0.00840 62 2S 0.03113 0.00335 -0.02928 -0.08066 0.00345 63 2PX 0.03220 -0.10766 -0.25810 -0.02275 0.24088 64 2PY 0.13505 0.24991 0.20273 -0.34108 0.25958 65 2PZ -0.30554 0.00099 -0.35171 -0.25812 0.51061 66 3S -0.48320 -0.79068 0.63875 0.62222 0.04181 67 3PX -0.18756 0.80097 0.73675 -0.72582 -0.77829 68 3PY -0.36725 -0.51070 -1.31571 1.46872 -0.79269 69 3PZ 0.96013 -0.41408 0.84085 0.36689 -1.27052 70 4XX -0.01508 -0.03724 0.00000 0.08743 -0.02805 71 4YY -0.03053 0.00132 0.04799 -0.01906 -0.03199 72 4ZZ 0.03119 -0.00836 -0.04012 -0.05450 0.05318 73 4XY -0.02070 0.04594 0.01783 0.01744 -0.04568 74 4XZ 0.01282 0.02111 0.02265 0.02649 -0.03426 75 4YZ 0.02554 -0.01801 0.02587 0.01021 0.00175 76 6 C 1S 0.00279 -0.02422 -0.01327 0.03679 0.01781 77 2S -0.01926 -0.43832 -0.23219 -0.01110 -0.16918 78 2PX -0.02481 -0.54664 -0.22216 0.34406 -0.08393 79 2PY -0.16497 0.17517 -0.12295 -0.32057 -0.45081 80 2PZ 0.39780 0.10256 0.03266 -0.17363 0.01472 81 3S -0.07417 1.04650 -0.13325 -0.86670 -0.13410 82 3PX 0.19887 1.38525 0.95334 -1.40536 0.46855 83 3PY 0.60324 -0.49819 1.15012 1.12612 1.68976 84 3PZ -1.04613 -0.18297 -0.24026 0.49762 0.20962 85 4XX 0.00099 -0.04258 -0.00331 -0.04995 -0.03523 86 4YY -0.01740 -0.07227 -0.10123 0.09914 0.02087 87 4ZZ 0.00118 0.01883 0.03113 -0.03251 -0.02187 88 4XY -0.00020 -0.04930 -0.06581 0.01575 -0.02718 89 4XZ 0.01517 -0.01166 -0.00171 -0.02859 0.02355 90 4YZ -0.00258 -0.00924 -0.01325 0.01189 -0.01241 91 7 H 1S -0.05228 0.07140 -0.27883 0.02868 -0.06384 92 2S -0.01300 -0.03157 1.38514 0.54637 0.27111 93 8 H 1S -0.05228 0.07140 0.27883 -0.02868 -0.06384 94 2S -0.01300 -0.03158 -1.38514 -0.54637 0.27111 95 9 H 1S -0.03466 -0.23587 0.16990 -0.43566 0.21789 96 2S -0.23056 0.24526 0.36849 0.93892 -1.22651 97 10 H 1S 0.04096 -0.26593 0.19014 0.14290 0.28532 98 2S 0.39269 -0.17505 -0.60932 -0.47331 -0.93746 99 11 H 1S 0.04116 -0.21491 0.16733 0.25466 -0.28583 100 2S 0.05136 -0.17615 -0.43696 -0.61663 1.16624 101 12 H 1S -0.03466 -0.23587 -0.16990 0.43566 0.21789 102 2S -0.23056 0.24526 -0.36848 -0.93891 -1.22652 103 13 H 1S 0.04116 -0.21491 -0.16733 -0.25465 -0.28583 104 2S 0.05136 -0.17615 0.43696 0.61663 1.16624 105 14 H 1S 0.04096 -0.26593 -0.19014 -0.14290 0.28532 106 2S 0.39269 -0.17505 0.60932 0.47331 -0.93746 56 57 58 59 60 V V V V V Eigenvalues -- 0.86527 0.87668 0.90948 0.91247 0.94335 1 1 C 1S 0.02529 -0.02269 0.00860 0.00685 -0.00414 2 2S -0.28103 0.36396 -0.06180 -0.03489 -0.50563 3 2PX 0.36864 -0.48573 -0.27321 0.15836 0.24012 4 2PY -0.38130 0.25946 -0.11156 -0.02991 -0.20443 5 2PZ -0.11943 0.10779 0.01193 -0.00255 -0.01940 6 3S 0.11200 -0.52450 0.73214 -0.50762 1.30770 7 3PX -1.11969 1.37167 1.38574 -0.37299 -0.23936 8 3PY 1.86140 -0.56668 0.51846 -0.31542 0.40240 9 3PZ 0.38886 -0.35622 0.01553 -0.07781 0.00550 10 4XX 0.04507 -0.00478 0.05892 0.02912 0.01302 11 4YY -0.05430 0.01385 -0.01273 -0.02348 -0.06439 12 4ZZ -0.03737 0.04177 -0.01818 -0.02435 -0.02298 13 4XY -0.01509 0.09684 0.00720 -0.06368 -0.02789 14 4XZ -0.00531 0.02075 -0.01866 -0.00678 -0.01354 15 4YZ -0.01261 -0.00447 -0.01015 0.00889 -0.00283 16 2 C 1S -0.02529 -0.02269 -0.00860 0.00685 -0.00414 17 2S 0.28103 0.36396 0.06180 -0.03489 -0.50563 18 2PX -0.36864 -0.48573 0.27321 0.15836 0.24012 19 2PY -0.38130 -0.25946 -0.11156 0.02991 0.20443 20 2PZ -0.11943 -0.10779 0.01193 0.00255 0.01940 21 3S -0.11200 -0.52450 -0.73214 -0.50762 1.30770 22 3PX 1.11969 1.37167 -1.38574 -0.37299 -0.23936 23 3PY 1.86140 0.56669 0.51846 0.31542 -0.40240 24 3PZ 0.38885 0.35622 0.01553 0.07781 -0.00550 25 4XX -0.04507 -0.00478 -0.05892 0.02912 0.01302 26 4YY 0.05430 0.01385 0.01273 -0.02348 -0.06439 27 4ZZ 0.03737 0.04177 0.01818 -0.02435 -0.02298 28 4XY -0.01509 -0.09684 0.00720 0.06368 0.02789 29 4XZ -0.00531 -0.02075 -0.01866 0.00678 0.01354 30 4YZ 0.01261 -0.00447 0.01015 0.00889 -0.00283 31 3 C 1S -0.00452 0.01856 0.00219 0.01515 -0.00641 32 2S 0.39665 -0.09409 0.26696 -0.14987 -0.41761 33 2PX 0.27575 -0.02815 0.11953 0.09999 -0.09775 34 2PY -0.18234 0.31249 -0.56609 0.19462 0.37102 35 2PZ 0.00841 0.04895 0.04571 0.03162 0.06570 36 3S -1.18335 -0.26509 0.02841 0.56250 0.80714 37 3PX -1.23664 0.14731 -0.83395 -0.83174 0.41319 38 3PY 0.17411 -1.17766 1.61684 -0.33324 -0.58030 39 3PZ -0.26868 -0.21501 -0.08718 -0.20368 -0.09233 40 4XX 0.06535 -0.03271 0.06804 -0.00449 -0.08915 41 4YY -0.03182 0.01597 -0.04117 0.02178 0.03052 42 4ZZ 0.01970 -0.01330 0.03983 -0.02684 -0.01673 43 4XY -0.00155 0.02580 -0.05158 -0.01200 0.00537 44 4XZ 0.00540 0.02780 0.03177 0.04358 0.00122 45 4YZ -0.00952 0.02635 0.00726 0.03338 0.02199 46 4 C 1S 0.01147 -0.00117 -0.01121 -0.02298 -0.00160 47 2S -0.04461 -0.08231 0.26776 0.59988 -0.32457 48 2PX 0.17041 -0.16190 0.07081 0.20217 -0.38706 49 2PY 0.06188 0.07182 0.10378 -0.07208 0.18491 50 2PZ -0.27203 0.17345 0.34057 0.21676 0.06747 51 3S 0.31066 0.44620 -0.89031 -0.68401 0.68289 52 3PX -0.65738 0.18220 -0.34226 -0.54520 0.63752 53 3PY -0.89372 -0.11758 -0.59864 -0.09869 -0.18727 54 3PZ 0.51327 -0.21859 -0.43868 -0.34067 -0.10173 55 4XX 0.00940 0.07080 0.02676 0.04645 0.00391 56 4YY -0.04107 -0.01147 0.04391 0.10077 -0.04448 57 4ZZ 0.03913 -0.06304 -0.05412 -0.06193 -0.02048 58 4XY 0.03813 -0.03794 0.01145 0.06196 -0.05697 59 4XZ 0.03782 -0.01842 -0.06338 -0.00437 -0.01956 60 4YZ -0.03420 -0.01315 0.03714 -0.06055 0.00111 61 5 C 1S -0.01147 -0.00117 0.01121 -0.02298 -0.00160 62 2S 0.04461 -0.08231 -0.26776 0.59988 -0.32457 63 2PX -0.17041 -0.16190 -0.07081 0.20217 -0.38706 64 2PY 0.06188 -0.07182 0.10378 0.07208 -0.18492 65 2PZ -0.27203 -0.17345 0.34057 -0.21676 -0.06747 66 3S -0.31066 0.44620 0.89031 -0.68401 0.68289 67 3PX 0.65738 0.18220 0.34226 -0.54520 0.63752 68 3PY -0.89372 0.11757 -0.59864 0.09869 0.18727 69 3PZ 0.51327 0.21859 -0.43868 0.34067 0.10173 70 4XX -0.00940 0.07080 -0.02676 0.04645 0.00391 71 4YY 0.04107 -0.01147 -0.04391 0.10077 -0.04448 72 4ZZ -0.03913 -0.06304 0.05412 -0.06193 -0.02048 73 4XY 0.03813 0.03794 0.01145 -0.06196 0.05697 74 4XZ 0.03782 0.01842 -0.06338 0.00437 0.01956 75 4YZ 0.03420 -0.01315 -0.03714 -0.06055 0.00111 76 6 C 1S 0.00452 0.01856 -0.00219 0.01515 -0.00641 77 2S -0.39665 -0.09409 -0.26696 -0.14987 -0.41761 78 2PX -0.27575 -0.02815 -0.11953 0.09999 -0.09775 79 2PY -0.18234 -0.31249 -0.56609 -0.19462 -0.37102 80 2PZ 0.00841 -0.04895 0.04571 -0.03162 -0.06570 81 3S 1.18335 -0.26509 -0.02841 0.56250 0.80714 82 3PX 1.23664 0.14731 0.83394 -0.83174 0.41319 83 3PY 0.17411 1.17766 1.61685 0.33324 0.58030 84 3PZ -0.26868 0.21501 -0.08718 0.20368 0.09233 85 4XX -0.06535 -0.03271 -0.06804 -0.00450 -0.08915 86 4YY 0.03182 0.01597 0.04117 0.02178 0.03052 87 4ZZ -0.01970 -0.01330 -0.03983 -0.02684 -0.01673 88 4XY -0.00155 -0.02580 -0.05158 0.01200 -0.00537 89 4XZ 0.00540 -0.02780 0.03177 -0.04358 -0.00122 90 4YZ 0.00952 0.02635 -0.00726 0.03338 0.02199 91 7 H 1S 0.30618 -0.35661 -0.03068 0.24496 0.23695 92 2S -1.44873 1.44557 0.40150 -0.34313 -0.75159 93 8 H 1S -0.30618 -0.35661 0.03068 0.24496 0.23695 94 2S 1.44873 1.44557 -0.40150 -0.34313 -0.75159 95 9 H 1S -0.06163 0.23594 -0.26419 0.24143 0.25283 96 2S 0.51901 -0.87787 1.32537 -0.53287 -0.84372 97 10 H 1S 0.22607 -0.26078 -0.35602 -0.53253 0.03556 98 2S -0.53773 0.32982 0.89903 0.89522 -0.13323 99 11 H 1S 0.16177 0.14973 -0.17224 -0.30411 0.29216 100 2S -0.34469 -0.52587 0.16493 0.60975 -0.90552 101 12 H 1S 0.06163 0.23594 0.26419 0.24143 0.25283 102 2S -0.51901 -0.87787 -1.32537 -0.53287 -0.84372 103 13 H 1S -0.16177 0.14973 0.17224 -0.30411 0.29216 104 2S 0.34469 -0.52587 -0.16493 0.60975 -0.90552 105 14 H 1S -0.22607 -0.26078 0.35602 -0.53253 0.03556 106 2S 0.53773 0.32982 -0.89903 0.89522 -0.13323 61 62 63 64 65 V V V V V Eigenvalues -- 0.95276 0.96498 1.06332 1.06650 1.08637 1 1 C 1S 0.01102 0.02341 -0.00558 -0.02539 0.00240 2 2S 0.24301 0.61885 -0.30873 -0.81525 -0.21316 3 2PX -0.14838 -0.33028 -0.24297 -0.12847 -0.26433 4 2PY -0.21761 -0.37379 0.04938 -0.22643 0.13654 5 2PZ -0.00661 -0.02927 0.00923 0.00629 0.01650 6 3S -0.70586 -1.85125 -0.05589 3.74139 -1.20868 7 3PX 1.15808 1.78968 1.76883 0.87732 0.29118 8 3PY 1.78974 2.66543 1.81175 1.52502 -0.89221 9 3PZ 0.16536 0.27030 0.20759 0.00857 0.09117 10 4XX 0.06774 0.12343 -0.03654 -0.05662 0.02591 11 4YY -0.00765 -0.00812 -0.03844 -0.07366 -0.05782 12 4ZZ -0.00980 -0.01770 0.04987 0.01532 0.01149 13 4XY 0.00870 0.01136 -0.03019 0.12848 -0.04921 14 4XZ -0.00501 -0.01148 -0.00743 0.00939 -0.04042 15 4YZ 0.00887 -0.00791 0.09655 -0.02273 -0.03464 16 2 C 1S -0.01102 -0.02341 0.00558 -0.02539 0.00240 17 2S -0.24301 -0.61885 0.30872 -0.81525 -0.21316 18 2PX 0.14838 0.33028 0.24297 -0.12847 -0.26433 19 2PY -0.21761 -0.37379 0.04938 0.22643 -0.13654 20 2PZ -0.00661 -0.02927 0.00923 -0.00629 -0.01650 21 3S 0.70586 1.85125 0.05591 3.74139 -1.20868 22 3PX -1.15808 -1.78968 -1.76882 0.87733 0.29118 23 3PY 1.78974 2.66543 1.81174 -1.52502 0.89222 24 3PZ 0.16536 0.27030 0.20759 -0.00857 -0.09117 25 4XX -0.06774 -0.12343 0.03654 -0.05662 0.02591 26 4YY 0.00765 0.00812 0.03844 -0.07366 -0.05782 27 4ZZ 0.00980 0.01770 -0.04987 0.01532 0.01149 28 4XY 0.00870 0.01136 -0.03019 -0.12848 0.04921 29 4XZ -0.00501 -0.01148 -0.00743 -0.00939 0.04042 30 4YZ -0.00887 0.00791 -0.09655 -0.02273 -0.03464 31 3 C 1S 0.00435 -0.01602 0.00701 0.02441 0.00416 32 2S -0.44538 -0.63271 0.42426 0.91657 0.08925 33 2PX 0.11929 0.15621 0.11368 -0.24283 0.02356 34 2PY 0.17933 -0.06052 0.39875 -0.01697 -0.06618 35 2PZ 0.03246 -0.00729 0.05380 -0.01063 0.00978 36 3S 2.14109 2.56791 0.70252 -3.46215 -0.55762 37 3PX -0.91959 -1.14744 -1.68895 1.97993 -1.73476 38 3PY -0.28111 0.18521 -1.57250 0.04299 0.26175 39 3PZ -0.16522 -0.19813 -0.39433 0.18429 0.17005 40 4XX 0.03264 -0.01178 0.13788 -0.00256 0.00213 41 4YY -0.03400 -0.10236 -0.03943 0.10497 0.07131 42 4ZZ -0.03369 0.02460 -0.04814 0.01187 -0.04451 43 4XY 0.00332 -0.04441 -0.01987 0.06097 0.04111 44 4XZ 0.00222 -0.00882 -0.04453 0.00299 -0.10537 45 4YZ 0.00016 -0.00954 -0.02368 0.03456 -0.05535 46 4 C 1S -0.02267 0.00964 -0.00739 0.01582 -0.03168 47 2S 0.66950 -0.38963 -0.14832 0.37855 -0.38963 48 2PX 0.25853 -0.13765 -0.12164 0.02727 -0.15736 49 2PY -0.18461 0.02938 0.17040 0.00530 0.16898 50 2PZ 0.02502 -0.22136 0.03983 0.04012 0.23348 51 3S -1.35477 0.99489 1.73629 -1.15973 2.02137 52 3PX -0.34497 0.16728 -0.44148 0.04365 0.26129 53 3PY 0.16289 -0.09887 -0.34031 0.23670 -1.45981 54 3PZ -0.00143 0.43553 -0.37336 -0.09596 -1.57030 55 4XX 0.03567 -0.04619 -0.00834 0.07181 -0.07357 56 4YY 0.03037 -0.02584 0.06130 0.02185 -0.01060 57 4ZZ 0.00115 0.02552 -0.04291 -0.02181 0.02882 58 4XY 0.04169 -0.01342 0.04312 -0.01745 0.00816 59 4XZ 0.06441 -0.04173 0.04858 0.02057 0.16798 60 4YZ -0.02663 0.00605 0.09738 -0.00838 -0.01014 61 5 C 1S 0.02267 -0.00964 0.00739 0.01582 -0.03168 62 2S -0.66950 0.38963 0.14832 0.37855 -0.38963 63 2PX -0.25853 0.13765 0.12164 0.02727 -0.15736 64 2PY -0.18461 0.02938 0.17040 -0.00530 -0.16898 65 2PZ 0.02502 -0.22136 0.03983 -0.04012 -0.23348 66 3S 1.35477 -0.99489 -1.73629 -1.15972 2.02137 67 3PX 0.34497 -0.16728 0.44148 0.04365 0.26129 68 3PY 0.16289 -0.09887 -0.34032 -0.23669 1.45981 69 3PZ -0.00143 0.43553 -0.37336 0.09596 1.57030 70 4XX -0.03567 0.04619 0.00834 0.07181 -0.07357 71 4YY -0.03037 0.02584 -0.06130 0.02185 -0.01060 72 4ZZ -0.00115 -0.02552 0.04291 -0.02181 0.02882 73 4XY 0.04169 -0.01342 0.04312 0.01745 -0.00816 74 4XZ 0.06441 -0.04173 0.04858 -0.02057 -0.16798 75 4YZ 0.02663 -0.00605 -0.09738 -0.00838 -0.01014 76 6 C 1S -0.00435 0.01602 -0.00701 0.02441 0.00416 77 2S 0.44538 0.63271 -0.42425 0.91657 0.08924 78 2PX -0.11929 -0.15621 -0.11368 -0.24282 0.02356 79 2PY 0.17933 -0.06052 0.39875 0.01697 0.06618 80 2PZ 0.03246 -0.00729 0.05380 0.01063 -0.00978 81 3S -2.14109 -2.56791 -0.70253 -3.46214 -0.55762 82 3PX 0.91959 1.14744 1.68897 1.97992 -1.73476 83 3PY -0.28111 0.18521 -1.57250 -0.04298 -0.26175 84 3PZ -0.16522 -0.19813 -0.39433 -0.18429 -0.17005 85 4XX -0.03264 0.01178 -0.13788 -0.00256 0.00213 86 4YY 0.03400 0.10236 0.03943 0.10497 0.07131 87 4ZZ 0.03369 -0.02460 0.04814 0.01187 -0.04451 88 4XY 0.00332 -0.04441 -0.01987 -0.06097 -0.04111 89 4XZ 0.00222 -0.00882 -0.04453 -0.00299 0.10537 90 4YZ -0.00016 0.00954 0.02368 0.03456 -0.05535 91 7 H 1S 0.10500 0.06841 0.16851 -0.20698 0.15662 92 2S 0.10950 0.41714 0.28336 -0.27664 0.34004 93 8 H 1S -0.10500 -0.06841 -0.16851 -0.20698 0.15662 94 2S -0.10950 -0.41714 -0.28336 -0.27663 0.34003 95 9 H 1S 0.10626 -0.12851 -0.42889 0.24073 0.11387 96 2S -0.57747 -0.07806 -0.61746 0.46110 0.13051 97 10 H 1S -0.30753 0.22000 0.03405 -0.01641 0.16625 98 2S 0.53603 -0.71611 0.08222 0.36656 0.20427 99 11 H 1S 0.53889 -0.24939 0.02102 0.03202 -0.54612 100 2S -1.01041 0.32295 0.26519 0.11544 -0.66174 101 12 H 1S -0.10626 0.12851 0.42889 0.24073 0.11387 102 2S 0.57747 0.07806 0.61746 0.46110 0.13051 103 13 H 1S -0.53889 0.24939 -0.02102 0.03202 -0.54612 104 2S 1.01041 -0.32295 -0.26519 0.11544 -0.66174 105 14 H 1S 0.30753 -0.22000 -0.03405 -0.01641 0.16625 106 2S -0.53603 0.71611 -0.08222 0.36656 0.20427 66 67 68 69 70 V V V V V Eigenvalues -- 1.16667 1.25076 1.34536 1.38595 1.41098 1 1 C 1S 0.03221 0.00207 -0.02449 0.00753 -0.01660 2 2S 0.98776 0.22768 -0.42990 0.36547 -0.32788 3 2PX 0.01531 0.23524 -0.07348 0.07637 -0.13677 4 2PY 0.07184 -0.20149 -0.02608 -0.20056 0.02775 5 2PZ 0.01347 -0.05519 -0.03039 -0.02815 0.01096 6 3S -3.54243 0.18165 3.13137 -0.74310 1.64499 7 3PX 0.23616 -1.03809 2.07235 -1.14359 2.12578 8 3PY -0.85841 0.89413 -1.19128 0.79875 -0.73383 9 3PZ -0.08271 0.23601 -0.28666 0.37970 -0.28919 10 4XX 0.07895 0.00592 0.05040 -0.07980 -0.00234 11 4YY 0.01764 0.09789 -0.05118 0.07392 0.07673 12 4ZZ 0.01198 -0.08952 -0.00903 0.03914 -0.07339 13 4XY -0.06703 0.01683 -0.03151 0.00163 -0.06993 14 4XZ -0.05985 0.04591 0.26949 -0.01618 0.00870 15 4YZ 0.06563 0.03276 0.20202 -0.03109 -0.33541 16 2 C 1S -0.03221 0.00207 0.02449 0.00753 0.01660 17 2S -0.98776 0.22768 0.42990 0.36547 0.32788 18 2PX -0.01531 0.23524 0.07348 0.07637 0.13677 19 2PY 0.07184 0.20149 -0.02608 0.20056 0.02775 20 2PZ 0.01347 0.05519 -0.03039 0.02815 0.01096 21 3S 3.54243 0.18165 -3.13137 -0.74311 -1.64499 22 3PX -0.23616 -1.03809 -2.07235 -1.14359 -2.12578 23 3PY -0.85841 -0.89413 -1.19128 -0.79875 -0.73383 24 3PZ -0.08271 -0.23601 -0.28666 -0.37970 -0.28919 25 4XX -0.07895 0.00592 -0.05040 -0.07980 0.00234 26 4YY -0.01764 0.09789 0.05118 0.07392 -0.07673 27 4ZZ -0.01198 -0.08952 0.00903 0.03914 0.07339 28 4XY -0.06703 -0.01683 -0.03151 -0.00163 -0.06993 29 4XZ -0.05985 -0.04591 0.26949 0.01618 0.00870 30 4YZ -0.06563 0.03276 -0.20202 -0.03109 0.33541 31 3 C 1S 0.02045 0.01951 -0.00404 -0.04329 -0.00392 32 2S 0.76788 0.08031 -0.25502 -0.69165 -0.00812 33 2PX -0.17261 0.03124 -0.11845 -0.00423 -0.14995 34 2PY 0.07885 -0.10193 -0.11689 -0.10802 0.09621 35 2PZ -0.00184 -0.00611 -0.07938 0.02149 0.00656 36 3S -2.49629 -0.79123 1.55059 2.95576 1.50580 37 3PX 1.28563 -0.23523 -0.30039 0.92288 0.07046 38 3PY 0.11625 0.93166 1.63395 2.11155 0.44582 39 3PZ 0.11619 0.05606 0.01705 0.49626 0.15492 40 4XX 0.01194 -0.02060 0.00983 -0.04953 -0.03226 41 4YY 0.09129 0.11030 0.00223 0.01543 -0.01613 42 4ZZ -0.01364 -0.08824 -0.02670 -0.00424 0.04077 43 4XY 0.05774 -0.03340 -0.04884 0.01508 -0.08163 44 4XZ -0.00322 0.01870 -0.20918 -0.18407 0.24319 45 4YZ -0.00535 -0.06239 0.21652 -0.12840 0.09351 46 4 C 1S 0.02792 -0.05818 -0.04807 0.04978 -0.04703 47 2S 0.18381 -1.06435 -0.65586 0.81049 -0.57663 48 2PX 0.08149 0.23697 0.10349 0.07411 0.00648 49 2PY 0.01546 -0.04653 0.05739 0.13313 0.05575 50 2PZ 0.03811 0.03385 0.03112 0.04506 0.05324 51 3S -1.06325 2.05072 1.26883 -2.94210 1.82271 52 3PX -0.24417 -0.33346 0.11723 1.02565 0.48319 53 3PY -0.20845 -0.37935 -0.02402 0.23225 0.81580 54 3PZ 0.00906 0.20592 0.13430 -0.10957 -0.30542 55 4XX 0.04701 -0.04098 -0.05361 0.02314 0.03636 56 4YY 0.00304 -0.07947 -0.01817 0.03181 -0.11432 57 4ZZ -0.00061 -0.04471 -0.03481 0.04289 -0.00045 58 4XY -0.01887 -0.01872 -0.03984 -0.26826 0.05156 59 4XZ 0.00869 0.02005 0.01425 0.22080 -0.12210 60 4YZ 0.01828 0.00772 0.01369 -0.04561 -0.21558 61 5 C 1S -0.02792 -0.05818 0.04807 0.04978 0.04703 62 2S -0.18381 -1.06435 0.65586 0.81049 0.57663 63 2PX -0.08149 0.23697 -0.10349 0.07411 -0.00648 64 2PY 0.01546 0.04653 0.05739 -0.13313 0.05575 65 2PZ 0.03811 -0.03385 0.03112 -0.04506 0.05324 66 3S 1.06325 2.05072 -1.26883 -2.94210 -1.82270 67 3PX 0.24417 -0.33346 -0.11723 1.02565 -0.48319 68 3PY -0.20845 0.37935 -0.02402 -0.23225 0.81580 69 3PZ 0.00906 -0.20592 0.13430 0.10957 -0.30542 70 4XX -0.04701 -0.04098 0.05361 0.02314 -0.03636 71 4YY -0.00304 -0.07947 0.01817 0.03181 0.11432 72 4ZZ 0.00061 -0.04471 0.03481 0.04289 0.00045 73 4XY -0.01887 0.01872 -0.03984 0.26826 0.05156 74 4XZ 0.00869 -0.02005 0.01425 -0.22080 -0.12210 75 4YZ -0.01828 0.00772 -0.01369 -0.04561 0.21558 76 6 C 1S -0.02045 0.01951 0.00404 -0.04329 0.00392 77 2S -0.76788 0.08031 0.25502 -0.69165 0.00812 78 2PX 0.17261 0.03124 0.11845 -0.00423 0.14995 79 2PY 0.07885 0.10193 -0.11689 0.10802 0.09621 80 2PZ -0.00184 0.00611 -0.07938 -0.02149 0.00656 81 3S 2.49629 -0.79123 -1.55059 2.95575 -1.50580 82 3PX -1.28562 -0.23523 0.30039 0.92288 -0.07047 83 3PY 0.11625 -0.93166 1.63396 -2.11155 0.44582 84 3PZ 0.11619 -0.05606 0.01705 -0.49626 0.15492 85 4XX -0.01194 -0.02060 -0.00983 -0.04953 0.03226 86 4YY -0.09129 0.11030 -0.00223 0.01543 0.01613 87 4ZZ 0.01364 -0.08824 0.02670 -0.00424 -0.04077 88 4XY 0.05774 0.03340 -0.04884 -0.01508 -0.08163 89 4XZ -0.00322 -0.01870 -0.20918 0.18407 0.24319 90 4YZ 0.00535 -0.06239 -0.21652 -0.12840 -0.09351 91 7 H 1S 0.48425 -0.30183 0.31997 -0.24014 0.38143 92 2S 0.67080 -0.66273 0.55799 -0.41108 0.68516 93 8 H 1S -0.48425 -0.30183 -0.31997 -0.24014 -0.38143 94 2S -0.67080 -0.66273 -0.55798 -0.41108 -0.68516 95 9 H 1S 0.26141 0.33732 0.23555 0.24397 0.00707 96 2S 0.34168 0.34401 0.44068 0.49043 0.00032 97 10 H 1S 0.08789 -0.29661 -0.24037 0.16442 -0.15550 98 2S 0.17151 -0.41476 -0.24224 0.29596 -0.09219 99 11 H 1S -0.10304 -0.22372 0.11280 0.04071 0.16594 100 2S -0.06777 -0.19062 0.23891 0.06394 0.27453 101 12 H 1S -0.26141 0.33733 -0.23555 0.24397 -0.00707 102 2S -0.34168 0.34401 -0.44068 0.49043 -0.00032 103 13 H 1S 0.10304 -0.22372 -0.11280 0.04071 -0.16594 104 2S 0.06777 -0.19062 -0.23891 0.06394 -0.27453 105 14 H 1S -0.08789 -0.29661 0.24037 0.16442 0.15550 106 2S -0.17151 -0.41476 0.24224 0.29596 0.09219 71 72 73 74 75 V V V V V Eigenvalues -- 1.50858 1.51744 1.57898 1.59850 1.70370 1 1 C 1S -0.03245 0.00038 0.01321 -0.03128 0.03642 2 2S -0.61020 0.04583 0.22994 -0.44573 0.72751 3 2PX -0.08660 0.08294 -0.07163 -0.03684 0.14243 4 2PY -0.01287 0.00510 -0.17113 -0.01018 -0.03394 5 2PZ 0.11268 0.11505 -0.01058 0.01690 0.05257 6 3S 3.51098 0.06959 -1.21918 3.63898 -4.44877 7 3PX 1.94756 -0.04034 -1.02550 2.50215 -2.95141 8 3PY -1.52058 -0.05125 0.51992 -0.86409 1.82389 9 3PZ -0.34088 -0.01622 0.23221 -0.34389 0.36235 10 4XX -0.04993 -0.10267 -0.01929 -0.02579 -0.03684 11 4YY -0.09614 0.04827 -0.01179 0.04723 -0.01126 12 4ZZ 0.14498 0.03604 0.08998 0.00255 0.00921 13 4XY 0.05800 0.04984 -0.04549 0.00212 0.05771 14 4XZ -0.33768 -0.38808 -0.04913 -0.14747 -0.19445 15 4YZ 0.35044 -0.02121 0.02749 -0.16766 0.12914 16 2 C 1S 0.03245 0.00038 0.01321 0.03128 -0.03642 17 2S 0.61020 0.04583 0.22994 0.44573 -0.72751 18 2PX 0.08660 0.08294 -0.07163 0.03684 -0.14243 19 2PY -0.01287 -0.00510 0.17113 -0.01018 -0.03394 20 2PZ 0.11268 -0.11505 0.01058 0.01690 0.05257 21 3S -3.51098 0.06959 -1.21920 -3.63898 4.44877 22 3PX -1.94756 -0.04034 -1.02551 -2.50214 2.95140 23 3PY -1.52058 0.05125 -0.51992 -0.86409 1.82389 24 3PZ -0.34088 0.01622 -0.23221 -0.34389 0.36235 25 4XX 0.04993 -0.10267 -0.01929 0.02579 0.03684 26 4YY 0.09614 0.04827 -0.01179 -0.04723 0.01126 27 4ZZ -0.14498 0.03604 0.08998 -0.00255 -0.00921 28 4XY 0.05800 -0.04984 0.04549 0.00212 0.05771 29 4XZ -0.33768 0.38808 0.04913 -0.14747 -0.19445 30 4YZ -0.35044 -0.02121 0.02749 0.16766 -0.12914 31 3 C 1S -0.01980 0.00623 -0.01678 -0.01442 0.03968 32 2S -0.35886 0.07121 -0.42488 -0.36070 0.48919 33 2PX -0.08211 0.02023 -0.07119 -0.15738 0.04425 34 2PY -0.03104 0.03812 -0.20546 -0.12311 -0.05226 35 2PZ 0.00238 -0.11247 -0.05626 0.06514 -0.00909 36 3S 2.55899 -0.27712 1.52515 2.29541 -4.52463 37 3PX 0.38495 -0.08334 -0.17336 -0.69047 -0.70994 38 3PY 1.45832 -0.32892 2.45984 1.96149 -2.12353 39 3PZ 0.09022 -0.05160 0.43098 0.07710 -0.17711 40 4XX -0.06221 0.07556 -0.10563 0.04452 0.00213 41 4YY 0.03731 -0.05751 -0.07419 0.05163 -0.05170 42 4ZZ 0.02565 -0.01569 0.20052 -0.09778 0.03639 43 4XY -0.05215 0.01434 -0.06209 -0.01298 -0.02141 44 4XZ 0.10915 -0.25972 0.04875 -0.04182 0.07288 45 4YZ -0.09489 0.36641 0.19068 -0.32482 0.05490 46 4 C 1S 0.01442 -0.01731 0.01849 -0.02564 -0.12507 47 2S 0.10246 -0.22418 0.24149 -0.45165 -1.40119 48 2PX 0.11183 0.07174 -0.04091 0.15151 -0.07457 49 2PY -0.03562 -0.02076 0.19672 0.01931 0.04182 50 2PZ -0.06536 -0.03404 0.05401 -0.01887 -0.00639 51 3S -1.46286 0.60392 -0.96275 0.38811 6.69756 52 3PX 0.33355 -0.24613 0.81666 -0.11225 -0.62547 53 3PY 0.23955 0.06261 -0.72109 -0.13893 0.84357 54 3PZ 0.45863 0.35125 -0.81470 0.17774 -0.88628 55 4XX 0.03870 0.06896 -0.14003 -0.19141 -0.03519 56 4YY -0.09634 -0.06495 -0.00671 0.18412 0.08764 57 4ZZ 0.06081 -0.01430 0.17848 -0.03123 -0.09465 58 4XY -0.00621 -0.05827 0.25629 -0.00607 0.07065 59 4XZ -0.14111 0.02730 -0.30022 0.14915 -0.11095 60 4YZ -0.17026 0.08556 -0.07256 0.31676 0.08185 61 5 C 1S -0.01442 -0.01731 0.01849 0.02564 0.12507 62 2S -0.10246 -0.22418 0.24149 0.45165 1.40119 63 2PX -0.11183 0.07174 -0.04091 -0.15151 0.07457 64 2PY -0.03562 0.02076 -0.19672 0.01931 0.04182 65 2PZ -0.06536 0.03404 -0.05402 -0.01887 -0.00639 66 3S 1.46286 0.60392 -0.96275 -0.38810 -6.69756 67 3PX -0.33355 -0.24613 0.81666 0.11225 0.62547 68 3PY 0.23954 -0.06261 0.72109 -0.13893 0.84357 69 3PZ 0.45862 -0.35125 0.81470 0.17773 -0.88628 70 4XX -0.03870 0.06896 -0.14003 0.19141 0.03519 71 4YY 0.09634 -0.06495 -0.00671 -0.18412 -0.08764 72 4ZZ -0.06081 -0.01430 0.17848 0.03123 0.09465 73 4XY -0.00621 0.05827 -0.25629 -0.00607 0.07065 74 4XZ -0.14112 -0.02730 0.30022 0.14915 -0.11095 75 4YZ 0.17026 0.08556 -0.07256 -0.31676 -0.08185 76 6 C 1S 0.01980 0.00623 -0.01678 0.01442 -0.03968 77 2S 0.35886 0.07121 -0.42488 0.36070 -0.48919 78 2PX 0.08211 0.02023 -0.07118 0.15738 -0.04425 79 2PY -0.03104 -0.03812 0.20546 -0.12311 -0.05226 80 2PZ 0.00238 0.11247 0.05626 0.06514 -0.00909 81 3S -2.55899 -0.27711 1.52514 -2.29541 4.52463 82 3PX -0.38495 -0.08334 -0.17336 0.69046 0.70994 83 3PY 1.45832 0.32892 -2.45983 1.96150 -2.12353 84 3PZ 0.09022 0.05160 -0.43098 0.07710 -0.17711 85 4XX 0.06221 0.07556 -0.10563 -0.04452 -0.00213 86 4YY -0.03731 -0.05751 -0.07419 -0.05163 0.05170 87 4ZZ -0.02565 -0.01569 0.20052 0.09778 -0.03639 88 4XY -0.05215 -0.01434 0.06209 -0.01298 -0.02141 89 4XZ 0.10915 0.25972 -0.04875 -0.04182 0.07288 90 4YZ 0.09489 0.36641 0.19068 0.32482 -0.05490 91 7 H 1S 0.22708 0.02107 -0.22439 0.27416 -0.34001 92 2S 0.53476 -0.05186 -0.27167 0.63736 -0.84906 93 8 H 1S -0.22708 0.02107 -0.22439 -0.27416 0.34001 94 2S -0.53476 -0.05186 -0.27167 -0.63735 0.84906 95 9 H 1S 0.07317 -0.04800 0.41621 0.25069 -0.01206 96 2S 0.26249 -0.11210 0.87895 0.54261 -0.27920 97 10 H 1S -0.00747 -0.15722 0.23985 -0.09899 -0.32181 98 2S -0.16409 -0.17507 0.25033 -0.19262 -0.20602 99 11 H 1S -0.09079 -0.04205 -0.12900 0.04022 0.58333 100 2S -0.25013 0.07432 -0.36669 -0.04186 0.53180 101 12 H 1S -0.07317 -0.04800 0.41621 -0.25069 0.01206 102 2S -0.26249 -0.11210 0.87894 -0.54261 0.27921 103 13 H 1S 0.09079 -0.04205 -0.12900 -0.04022 -0.58333 104 2S 0.25014 0.07432 -0.36668 0.04186 -0.53180 105 14 H 1S 0.00747 -0.15722 0.23985 0.09899 0.32181 106 2S 0.16409 -0.17507 0.25033 0.19262 0.20602 76 77 78 79 80 V V V V V Eigenvalues -- 1.72759 1.85289 1.86100 1.90209 1.93357 1 1 C 1S 0.00388 0.01495 0.02203 0.01172 -0.00582 2 2S -0.15083 -0.02182 0.16916 0.33531 0.16847 3 2PX 0.05291 0.02962 -0.10096 0.19345 0.07651 4 2PY 0.15612 -0.04083 -0.10315 0.01172 -0.19334 5 2PZ 0.00053 0.02147 0.01036 -0.04142 -0.04719 6 3S 0.03760 -0.34405 -2.38825 -0.41959 -0.45241 7 3PX -0.19050 0.09546 -0.91464 0.13595 -0.03211 8 3PY -0.11128 -0.12890 1.16681 -0.29101 0.13911 9 3PZ 0.05167 -0.10193 0.21191 -0.07569 0.03984 10 4XX -0.16952 -0.22548 -0.04242 -0.14823 -0.22874 11 4YY 0.31893 0.06053 -0.05781 -0.20281 0.19429 12 4ZZ -0.16039 0.17247 0.02056 0.44598 0.04151 13 4XY -0.11308 0.21138 0.08921 0.05774 0.09494 14 4XZ 0.04556 0.06605 -0.02657 0.11489 0.06878 15 4YZ 0.05922 -0.15213 -0.04488 -0.01467 -0.03008 16 2 C 1S 0.00388 0.01495 -0.02203 0.01172 0.00582 17 2S -0.15083 -0.02182 -0.16916 0.33531 -0.16847 18 2PX 0.05291 0.02962 0.10096 0.19345 -0.07651 19 2PY -0.15612 0.04083 -0.10315 -0.01172 -0.19334 20 2PZ -0.00053 -0.02147 0.01036 0.04142 -0.04719 21 3S 0.03760 -0.34405 2.38825 -0.41959 0.45241 22 3PX -0.19049 0.09546 0.91464 0.13595 0.03211 23 3PY 0.11129 0.12890 1.16681 0.29101 0.13911 24 3PZ -0.05167 0.10193 0.21191 0.07569 0.03984 25 4XX -0.16952 -0.22548 0.04242 -0.14823 0.22874 26 4YY 0.31893 0.06053 0.05781 -0.20281 -0.19429 27 4ZZ -0.16039 0.17247 -0.02056 0.44598 -0.04151 28 4XY 0.11308 -0.21138 0.08921 -0.05774 0.09494 29 4XZ -0.04556 -0.06605 -0.02657 -0.11489 0.06878 30 4YZ 0.05922 -0.15213 0.04488 -0.01467 0.03008 31 3 C 1S -0.00272 0.01425 0.01573 0.02762 0.00177 32 2S -0.28217 0.01456 0.04587 0.24807 0.31039 33 2PX -0.17400 0.01557 -0.03469 -0.00104 0.13023 34 2PY -0.02878 0.05923 -0.12438 0.01180 0.03143 35 2PZ -0.00237 0.02305 0.02261 0.00998 0.03574 36 3S 0.68362 -0.16765 -1.61099 -0.90614 -0.48928 37 3PX 0.41504 -0.17250 -0.08017 -0.49713 -0.31786 38 3PY 0.37973 0.22962 -1.53379 -0.63709 -0.52097 39 3PZ 0.11421 -0.23673 -0.28806 -0.13180 -0.12212 40 4XX 0.13974 0.22902 -0.08510 -0.21002 -0.29278 41 4YY 0.00482 -0.29107 0.34312 0.01689 0.26232 42 4ZZ -0.13066 0.07888 -0.24586 0.25336 0.05272 43 4XY 0.31459 0.04172 0.23085 0.09712 -0.29191 44 4XZ 0.06403 -0.21691 -0.10312 0.07580 -0.17903 45 4YZ 0.00634 -0.27110 -0.09998 0.01025 -0.11751 46 4 C 1S 0.01667 -0.00145 -0.03391 -0.04077 -0.03494 47 2S 0.19951 -0.09418 -0.61435 -0.15653 0.14493 48 2PX 0.11348 0.00184 0.06559 0.04712 -0.20491 49 2PY 0.25833 0.05083 -0.05431 0.04640 -0.08993 50 2PZ 0.01607 -0.02263 0.03691 -0.04608 -0.02289 51 3S -0.68253 0.34348 2.67398 1.13207 0.78102 52 3PX 0.18792 -0.13004 -1.01725 -0.44169 0.15532 53 3PY -0.22407 -0.00774 0.64796 -0.31605 0.18613 54 3PZ -0.20937 0.75587 -0.19833 -0.10370 -0.09290 55 4XX 0.27832 -0.20054 0.29463 0.24768 -0.17755 56 4YY -0.26222 0.07860 -0.16813 -0.40138 0.03022 57 4ZZ -0.02927 0.14355 -0.09877 0.16580 0.14001 58 4XY 0.17632 0.20935 -0.18620 -0.12408 -0.25211 59 4XZ 0.01368 -0.02554 0.28103 0.00345 -0.17231 60 4YZ 0.02382 0.21623 -0.22380 0.06036 -0.03201 61 5 C 1S 0.01667 -0.00145 0.03391 -0.04077 0.03494 62 2S 0.19951 -0.09418 0.61435 -0.15653 -0.14493 63 2PX 0.11348 0.00184 -0.06559 0.04712 0.20491 64 2PY -0.25833 -0.05083 -0.05431 -0.04640 -0.08993 65 2PZ -0.01607 0.02263 0.03691 0.04608 -0.02289 66 3S -0.68253 0.34349 -2.67398 1.13207 -0.78102 67 3PX 0.18792 -0.13004 1.01725 -0.44169 -0.15532 68 3PY 0.22407 0.00774 0.64797 0.31605 0.18613 69 3PZ 0.20937 -0.75587 -0.19833 0.10370 -0.09290 70 4XX 0.27832 -0.20054 -0.29463 0.24768 0.17755 71 4YY -0.26222 0.07859 0.16813 -0.40138 -0.03022 72 4ZZ -0.02927 0.14355 0.09877 0.16580 -0.14001 73 4XY -0.17632 -0.20935 -0.18620 0.12408 -0.25211 74 4XZ -0.01368 0.02554 0.28102 -0.00345 -0.17232 75 4YZ 0.02382 0.21623 0.22380 0.06036 0.03201 76 6 C 1S -0.00272 0.01425 -0.01573 0.02762 -0.00177 77 2S -0.28217 0.01456 -0.04587 0.24807 -0.31039 78 2PX -0.17400 0.01557 0.03469 -0.00104 -0.13023 79 2PY 0.02878 -0.05923 -0.12438 -0.01180 0.03143 80 2PZ 0.00237 -0.02305 0.02261 -0.00998 0.03574 81 3S 0.68363 -0.16765 1.61099 -0.90614 0.48928 82 3PX 0.41504 -0.17250 0.08018 -0.49714 0.31786 83 3PY -0.37973 -0.22962 -1.53379 0.63709 -0.52097 84 3PZ -0.11421 0.23673 -0.28806 0.13180 -0.12212 85 4XX 0.13974 0.22902 0.08510 -0.21002 0.29278 86 4YY 0.00482 -0.29107 -0.34312 0.01689 -0.26232 87 4ZZ -0.13066 0.07888 0.24586 0.25336 -0.05272 88 4XY -0.31459 -0.04172 0.23085 -0.09712 -0.29191 89 4XZ -0.06403 0.21691 -0.10312 -0.07580 -0.17903 90 4YZ 0.00634 -0.27109 0.09998 0.01025 0.11751 91 7 H 1S -0.00331 0.33088 -0.00616 0.25255 0.22980 92 2S -0.07449 0.05207 -0.32287 0.12440 -0.02174 93 8 H 1S -0.00331 0.33088 0.00616 0.25255 -0.22980 94 2S -0.07449 0.05207 0.32287 0.12440 0.02174 95 9 H 1S 0.05123 0.33889 -0.44181 -0.08144 -0.24913 96 2S 0.04327 0.06032 -0.34701 -0.14488 -0.08336 97 10 H 1S 0.12711 -0.27276 -0.17378 -0.19098 -0.16269 98 2S 0.11801 -0.26535 -0.08150 -0.00506 0.05666 99 11 H 1S 0.02398 0.18105 0.00943 -0.26498 0.22377 100 2S -0.08694 0.11014 -0.04745 0.05547 0.01528 101 12 H 1S 0.05123 0.33889 0.44181 -0.08145 0.24913 102 2S 0.04327 0.06032 0.34701 -0.14488 0.08336 103 13 H 1S 0.02398 0.18105 -0.00943 -0.26498 -0.22377 104 2S -0.08694 0.11014 0.04745 0.05547 -0.01528 105 14 H 1S 0.12711 -0.27276 0.17378 -0.19098 0.16269 106 2S 0.11801 -0.26535 0.08150 -0.00506 -0.05666 81 82 83 84 85 V V V V V Eigenvalues -- 1.94360 2.00715 2.03641 2.05497 2.18141 1 1 C 1S -0.01264 -0.01244 -0.00364 -0.00130 -0.03139 2 2S 0.10327 -0.05574 -0.04844 -0.28243 -0.54308 3 2PX -0.06700 -0.02828 -0.08524 -0.10421 -0.25662 4 2PY -0.10629 -0.08196 0.06818 0.13926 -0.06668 5 2PZ 0.00959 -0.01980 0.01139 0.00496 -0.02649 6 3S 0.27629 -0.44258 -0.81157 0.33524 1.71627 7 3PX -0.05786 0.02114 -0.75738 0.09502 1.10211 8 3PY 0.26339 0.08938 -0.01890 -0.12010 -0.63340 9 3PZ 0.08332 0.00212 0.09827 -0.03799 -0.26497 10 4XX 0.34268 0.14706 0.20000 -0.06948 0.15802 11 4YY -0.19764 -0.11748 -0.00158 0.21730 -0.00403 12 4ZZ -0.13927 -0.11534 -0.23226 -0.15349 -0.22315 13 4XY -0.20763 0.45435 -0.12173 -0.22564 0.12775 14 4XZ 0.01454 0.08790 0.00198 0.04717 -0.30358 15 4YZ -0.17359 0.18891 0.00868 0.25125 -0.09972 16 2 C 1S -0.01264 -0.01244 0.00364 -0.00130 0.03139 17 2S 0.10327 -0.05574 0.04844 -0.28243 0.54308 18 2PX -0.06700 -0.02828 0.08524 -0.10421 0.25662 19 2PY 0.10629 0.08196 0.06818 -0.13926 -0.06668 20 2PZ -0.00959 0.01980 0.01139 -0.00496 -0.02649 21 3S 0.27629 -0.44259 0.81157 0.33524 -1.71627 22 3PX -0.05786 0.02114 0.75738 0.09502 -1.10211 23 3PY -0.26339 -0.08938 -0.01890 0.12010 -0.63340 24 3PZ -0.08332 -0.00212 0.09827 0.03799 -0.26497 25 4XX 0.34268 0.14706 -0.20000 -0.06948 -0.15802 26 4YY -0.19764 -0.11748 0.00158 0.21730 0.00403 27 4ZZ -0.13927 -0.11535 0.23226 -0.15349 0.22315 28 4XY 0.20763 -0.45435 -0.12173 0.22564 0.12775 29 4XZ -0.01454 -0.08790 0.00198 -0.04717 -0.30358 30 4YZ -0.17359 0.18891 -0.00868 0.25125 0.09972 31 3 C 1S -0.00200 -0.01751 0.02880 -0.00461 0.02009 32 2S -0.01442 -0.55971 0.43045 0.29613 0.20555 33 2PX -0.08655 0.19235 0.02766 0.00731 -0.06763 34 2PY -0.07408 -0.23237 0.15550 0.16606 0.11810 35 2PZ -0.00597 0.02931 0.05143 0.06260 0.03405 36 3S 0.06388 0.96009 -1.94408 -0.23972 0.62942 37 3PX 0.20377 -0.26547 -0.00211 0.11209 0.09981 38 3PY -0.10701 0.78364 -0.85626 -0.01999 0.25054 39 3PZ -0.16667 0.20195 -0.33088 0.03722 0.26010 40 4XX -0.05134 0.10473 0.06450 -0.04083 -0.25599 41 4YY 0.22656 -0.01885 -0.30117 -0.13092 -0.03901 42 4ZZ -0.20279 -0.18479 0.23682 0.21067 0.41722 43 4XY -0.01007 -0.17102 0.07605 -0.05622 0.17623 44 4XZ -0.22193 0.14243 -0.25766 0.12160 -0.15167 45 4YZ -0.08658 0.15932 -0.35447 0.09950 0.29881 46 4 C 1S -0.02413 0.00921 -0.03643 -0.00402 0.01625 47 2S 0.32076 0.29482 -0.33566 0.18471 0.15062 48 2PX -0.08017 0.00347 -0.04017 -0.02340 -0.01949 49 2PY 0.11287 0.19452 0.04076 0.06044 -0.07692 50 2PZ -0.08546 0.01504 0.03338 -0.02254 0.00832 51 3S -0.09224 -0.55122 1.84224 -0.10516 -0.77877 52 3PX -0.01603 0.42316 -0.61687 0.25142 0.26309 53 3PY 0.02289 -0.39318 0.23309 -0.01003 -0.21880 54 3PZ 0.71426 -0.45515 0.12959 0.19263 -0.11201 55 4XX 0.00713 0.11004 -0.09112 -0.29145 0.07353 56 4YY -0.21913 -0.13020 -0.14959 0.02467 -0.03544 57 4ZZ 0.14734 0.02800 0.25954 0.26273 -0.03699 58 4XY 0.14585 -0.01158 0.01285 -0.22753 -0.25464 59 4XZ -0.09713 0.08792 0.01326 0.07058 0.05672 60 4YZ 0.29915 0.23271 -0.26904 0.39195 0.20980 61 5 C 1S -0.02413 0.00921 0.03643 -0.00402 -0.01625 62 2S 0.32076 0.29482 0.33566 0.18471 -0.15062 63 2PX -0.08017 0.00347 0.04017 -0.02340 0.01949 64 2PY -0.11288 -0.19452 0.04076 -0.06044 -0.07692 65 2PZ 0.08546 -0.01504 0.03338 0.02254 0.00832 66 3S -0.09224 -0.55122 -1.84224 -0.10516 0.77877 67 3PX -0.01603 0.42316 0.61688 0.25142 -0.26309 68 3PY -0.02289 0.39318 0.23309 0.01003 -0.21880 69 3PZ -0.71426 0.45515 0.12959 -0.19263 -0.11201 70 4XX 0.00713 0.11004 0.09112 -0.29145 -0.07353 71 4YY -0.21913 -0.13020 0.14959 0.02467 0.03543 72 4ZZ 0.14734 0.02800 -0.25954 0.26273 0.03699 73 4XY -0.14585 0.01158 0.01285 0.22753 -0.25464 74 4XZ 0.09713 -0.08792 0.01325 -0.07058 0.05672 75 4YZ 0.29915 0.23271 0.26904 0.39195 -0.20980 76 6 C 1S -0.00200 -0.01751 -0.02880 -0.00461 -0.02009 77 2S -0.01442 -0.55971 -0.43045 0.29613 -0.20555 78 2PX -0.08655 0.19235 -0.02766 0.00731 0.06763 79 2PY 0.07408 0.23237 0.15550 -0.16606 0.11810 80 2PZ 0.00597 -0.02931 0.05143 -0.06260 0.03405 81 3S 0.06388 0.96009 1.94409 -0.23972 -0.62942 82 3PX 0.20377 -0.26547 0.00211 0.11209 -0.09981 83 3PY 0.10701 -0.78364 -0.85626 0.02000 0.25054 84 3PZ 0.16667 -0.20195 -0.33089 -0.03722 0.26010 85 4XX -0.05134 0.10473 -0.06450 -0.04083 0.25599 86 4YY 0.22656 -0.01885 0.30117 -0.13092 0.03901 87 4ZZ -0.20279 -0.18479 -0.23682 0.21067 -0.41722 88 4XY 0.01007 0.17102 0.07605 0.05622 0.17623 89 4XZ 0.22193 -0.14243 -0.25767 -0.12160 -0.15166 90 4YZ -0.08658 0.15932 0.35447 0.09950 -0.29881 91 7 H 1S -0.31972 0.20541 -0.25296 -0.13693 0.02259 92 2S -0.02111 -0.01967 -0.10172 0.05710 0.33862 93 8 H 1S -0.31972 0.20541 0.25296 -0.13693 -0.02259 94 2S -0.02111 -0.01967 0.10172 0.05710 -0.33862 95 9 H 1S -0.20270 0.04582 0.27015 0.12291 0.01474 96 2S -0.05324 0.17858 -0.24334 0.01794 0.04323 97 10 H 1S -0.28535 0.12112 -0.39656 -0.21158 0.12368 98 2S -0.13250 0.18250 -0.08715 0.00638 0.07152 99 11 H 1S 0.04772 -0.12995 -0.08782 -0.10649 0.15947 100 2S 0.12791 -0.17374 0.00663 -0.03264 0.01738 101 12 H 1S -0.20270 0.04582 -0.27015 0.12291 -0.01474 102 2S -0.05324 0.17858 0.24334 0.01794 -0.04323 103 13 H 1S 0.04772 -0.12995 0.08782 -0.10650 -0.15947 104 2S 0.12791 -0.17374 -0.00663 -0.03264 -0.01738 105 14 H 1S -0.28535 0.12112 0.39656 -0.21158 -0.12368 106 2S -0.13250 0.18250 0.08715 0.00638 -0.07152 86 87 88 89 90 V V V V V Eigenvalues -- 2.18777 2.22655 2.23829 2.32795 2.38335 1 1 C 1S 0.01670 0.00046 0.01177 -0.01771 -0.00624 2 2S 0.31302 0.23348 0.16411 -0.10428 -0.04366 3 2PX -0.01354 0.12104 0.00812 -0.06679 -0.12716 4 2PY -0.19870 -0.03174 -0.11830 -0.09843 -0.13026 5 2PZ -0.05010 -0.01290 0.00667 0.07977 0.02844 6 3S -0.51298 -0.66786 -0.54127 0.11953 -0.42671 7 3PX -0.54740 -0.60474 -0.35912 -0.05000 0.02963 8 3PY 0.29317 0.08343 -0.00895 -0.28416 0.32079 9 3PZ -0.06507 -0.04166 0.47603 0.04131 0.11920 10 4XX 0.01465 -0.16452 0.02958 0.08661 -0.01591 11 4YY -0.30516 0.14965 -0.00433 0.08526 -0.03418 12 4ZZ 0.33430 0.04407 -0.01383 -0.19892 -0.08294 13 4XY -0.19328 -0.02257 -0.13192 -0.02924 0.27467 14 4XZ -0.16251 -0.21465 0.43927 0.28972 0.21006 15 4YZ 0.24011 0.00483 -0.41077 0.24020 0.10321 16 2 C 1S 0.01670 -0.00046 0.01177 0.01771 0.00624 17 2S 0.31302 -0.23348 0.16411 0.10428 0.04366 18 2PX -0.01354 -0.12104 0.00812 0.06679 0.12716 19 2PY 0.19870 -0.03174 0.11830 -0.09843 -0.13026 20 2PZ 0.05010 -0.01290 -0.00667 0.07977 0.02844 21 3S -0.51299 0.66786 -0.54127 -0.11953 0.42672 22 3PX -0.54740 0.60474 -0.35912 0.05000 -0.02963 23 3PY -0.29317 0.08343 0.00895 -0.28416 0.32079 24 3PZ 0.06507 -0.04166 -0.47603 0.04131 0.11919 25 4XX 0.01465 0.16452 0.02957 -0.08661 0.01591 26 4YY -0.30516 -0.14965 -0.00433 -0.08526 0.03418 27 4ZZ 0.33430 -0.04407 -0.01383 0.19892 0.08294 28 4XY 0.19328 -0.02257 0.13192 -0.02924 0.27467 29 4XZ 0.16251 -0.21465 -0.43927 0.28972 0.21006 30 4YZ 0.24011 -0.00483 -0.41077 -0.24020 -0.10321 31 3 C 1S -0.00029 0.00587 -0.00566 0.03136 0.00839 32 2S -0.21307 0.05481 -0.11312 0.17106 0.18627 33 2PX -0.27831 -0.03582 -0.08526 -0.09049 -0.04914 34 2PY -0.04838 -0.05057 0.00145 0.00606 0.05268 35 2PZ -0.02718 0.03960 -0.00828 -0.05114 -0.01456 36 3S 0.77153 -1.07837 0.54693 -1.08687 -0.18986 37 3PX 0.22076 -0.22381 -0.17814 -0.12140 0.10720 38 3PY 0.56075 -0.47306 0.39767 -0.47705 -0.33018 39 3PZ 0.03429 0.01528 0.38230 -0.11958 -0.13072 40 4XX 0.09586 -0.00356 0.11544 -0.27222 -0.25975 41 4YY 0.01148 -0.12639 -0.15960 -0.01977 0.23029 42 4ZZ -0.02089 0.07225 0.07168 0.33596 0.06303 43 4XY 0.10273 -0.29847 0.00745 -0.13420 0.27570 44 4XZ 0.17593 -0.00080 -0.02000 0.37111 0.24689 45 4YZ -0.00449 0.25278 0.38915 -0.24635 -0.00885 46 4 C 1S 0.01185 -0.03454 0.00950 -0.05442 0.01764 47 2S -0.14505 -0.09118 -0.17739 -0.17309 -0.03270 48 2PX 0.07487 -0.08961 0.07978 -0.08887 0.01681 49 2PY 0.00081 0.07329 0.00191 0.07846 -0.04324 50 2PZ 0.01264 0.03266 0.02679 -0.07344 0.05749 51 3S -0.33822 1.19006 -0.06152 1.75916 -0.15339 52 3PX -0.05011 -0.64856 0.05538 -0.51669 0.05325 53 3PY 0.19531 0.29571 -0.06409 0.48670 -0.16924 54 3PZ 0.24911 -0.18095 -0.38260 -0.45604 0.15624 55 4XX -0.05185 -0.21673 0.06479 0.08238 -0.30607 56 4YY 0.26055 0.02011 0.20021 0.28283 -0.12369 57 4ZZ -0.20327 0.16171 -0.21742 -0.41610 0.47826 58 4XY 0.23654 0.09282 -0.05757 -0.09951 0.32466 59 4XZ 0.31792 0.57890 0.10217 0.25287 0.06628 60 4YZ 0.22197 -0.15638 0.15638 -0.08718 0.12387 61 5 C 1S 0.01185 0.03454 0.00950 0.05442 -0.01764 62 2S -0.14505 0.09118 -0.17739 0.17309 0.03270 63 2PX 0.07487 0.08961 0.07978 0.08887 -0.01681 64 2PY -0.00081 0.07329 -0.00191 0.07846 -0.04324 65 2PZ -0.01264 0.03266 -0.02679 -0.07344 0.05749 66 3S -0.33822 -1.19006 -0.06152 -1.75916 0.15339 67 3PX -0.05011 0.64856 0.05538 0.51669 -0.05325 68 3PY -0.19531 0.29571 0.06409 0.48670 -0.16924 69 3PZ -0.24911 -0.18095 0.38260 -0.45604 0.15624 70 4XX -0.05185 0.21673 0.06479 -0.08238 0.30607 71 4YY 0.26055 -0.02010 0.20021 -0.28283 0.12369 72 4ZZ -0.20327 -0.16171 -0.21742 0.41610 -0.47825 73 4XY -0.23654 0.09282 0.05757 -0.09951 0.32466 74 4XZ -0.31792 0.57890 -0.10217 0.25287 0.06628 75 4YZ 0.22197 0.15638 0.15638 0.08718 -0.12387 76 6 C 1S -0.00029 -0.00587 -0.00566 -0.03136 -0.00839 77 2S -0.21307 -0.05481 -0.11312 -0.17106 -0.18627 78 2PX -0.27831 0.03582 -0.08526 0.09049 0.04914 79 2PY 0.04838 -0.05057 -0.00145 0.00606 0.05268 80 2PZ 0.02718 0.03960 0.00828 -0.05114 -0.01456 81 3S 0.77153 1.07837 0.54693 1.08687 0.18986 82 3PX 0.22076 0.22381 -0.17814 0.12140 -0.10719 83 3PY -0.56075 -0.47307 -0.39767 -0.47705 -0.33018 84 3PZ -0.03429 0.01528 -0.38230 -0.11958 -0.13072 85 4XX 0.09586 0.00356 0.11544 0.27222 0.25975 86 4YY 0.01148 0.12639 -0.15960 0.01977 -0.23029 87 4ZZ -0.02089 -0.07225 0.07168 -0.33595 -0.06303 88 4XY -0.10273 -0.29847 -0.00745 -0.13420 0.27570 89 4XZ -0.17593 -0.00080 0.02000 0.37111 0.24689 90 4YZ -0.00450 -0.25278 0.38915 0.24635 0.00885 91 7 H 1S -0.15825 -0.01701 0.00992 -0.04504 0.14118 92 2S -0.14139 -0.12574 -0.11859 0.06095 -0.10139 93 8 H 1S -0.15825 0.01701 0.00992 0.04504 -0.14118 94 2S -0.14139 0.12574 -0.11859 -0.06095 0.10139 95 9 H 1S 0.02650 0.02959 0.09445 0.04707 -0.17970 96 2S 0.16619 -0.08456 0.10476 -0.08584 -0.05635 97 10 H 1S 0.05758 -0.26133 0.21002 0.14928 -0.28674 98 2S -0.11524 0.12313 0.02763 0.06284 0.04711 99 11 H 1S 0.25387 -0.34644 -0.09131 0.06189 -0.19757 100 2S 0.06091 0.02144 -0.03717 0.01444 0.11694 101 12 H 1S 0.02650 -0.02959 0.09445 -0.04707 0.17970 102 2S 0.16619 0.08456 0.10476 0.08584 0.05635 103 13 H 1S 0.25387 0.34644 -0.09131 -0.06189 0.19757 104 2S 0.06091 -0.02144 -0.03717 -0.01444 -0.11694 105 14 H 1S 0.05758 0.26133 0.21002 -0.14928 0.28674 106 2S -0.11524 -0.12313 0.02763 -0.06284 -0.04711 91 92 93 94 95 V V V V V Eigenvalues -- 2.38947 2.52027 2.53031 2.55997 2.60914 1 1 C 1S -0.01098 0.02571 0.03708 0.01861 -0.09936 2 2S -0.05735 0.14973 0.06719 0.05954 -0.39068 3 2PX 0.04652 -0.00077 0.02276 -0.13653 0.08218 4 2PY 0.02971 -0.03697 0.18844 -0.13348 -0.16789 5 2PZ 0.01903 0.01658 0.07645 -0.03240 -0.02678 6 3S 0.86090 -0.91922 -1.08873 -0.96922 4.55880 7 3PX 0.39876 -0.51208 -0.42810 -0.57028 1.70277 8 3PY 0.17486 -0.06073 0.50706 -0.02119 -1.48743 9 3PZ -0.00395 0.09876 0.11823 0.02054 -0.32041 10 4XX 0.18029 -0.25913 0.22846 -0.25900 0.17450 11 4YY -0.03257 0.02818 -0.39329 0.12039 0.50613 12 4ZZ -0.12681 0.26744 0.20253 0.10635 -0.68187 13 4XY 0.02945 0.04226 -0.23978 -0.04689 -0.28607 14 4XZ 0.08328 0.27900 0.08177 -0.31732 -0.10630 15 4YZ -0.05041 0.19126 0.00731 -0.50375 0.20992 16 2 C 1S -0.01098 0.02571 -0.03708 0.01861 0.09936 17 2S -0.05735 0.14973 -0.06719 0.05954 0.39068 18 2PX 0.04652 -0.00077 -0.02276 -0.13653 -0.08218 19 2PY -0.02971 0.03697 0.18844 0.13348 -0.16789 20 2PZ -0.01903 -0.01658 0.07645 0.03240 -0.02678 21 3S 0.86089 -0.91922 1.08874 -0.96922 -4.55880 22 3PX 0.39876 -0.51208 0.42810 -0.57028 -1.70276 23 3PY -0.17486 0.06073 0.50706 0.02119 -1.48743 24 3PZ 0.00395 -0.09876 0.11823 -0.02054 -0.32041 25 4XX 0.18028 -0.25913 -0.22846 -0.25900 -0.17450 26 4YY -0.03257 0.02818 0.39329 0.12039 -0.50613 27 4ZZ -0.12681 0.26744 -0.20253 0.10635 0.68187 28 4XY -0.02945 -0.04226 -0.23978 0.04689 -0.28607 29 4XZ -0.08328 -0.27900 0.08177 0.31732 -0.10630 30 4YZ -0.05041 0.19126 -0.00731 -0.50375 -0.20992 31 3 C 1S 0.01671 -0.06072 -0.03097 -0.05006 -0.04449 32 2S 0.10196 -0.20285 0.02816 -0.21022 -0.21827 33 2PX 0.01444 0.04375 0.26915 -0.02388 -0.13341 34 2PY -0.03038 0.06318 0.05938 0.05774 0.03808 35 2PZ 0.02564 0.06616 0.05067 -0.05652 -0.01002 36 3S -0.82230 2.01855 0.16937 1.75288 2.67876 37 3PX 0.47798 0.25282 0.20615 -0.05748 -0.30182 38 3PY -0.61145 0.79609 -0.07332 0.95333 1.36867 39 3PZ -0.04364 0.15540 0.04164 0.06397 0.07610 40 4XX -0.00888 0.05809 0.09616 0.11883 0.00033 41 4YY -0.12587 0.41860 -0.05848 0.15871 0.24925 42 4ZZ 0.09987 -0.50393 -0.12982 -0.29092 -0.33026 43 4XY 0.01952 0.21826 0.06034 -0.08920 -0.20045 44 4XZ 0.02152 -0.13948 0.35901 0.54787 0.06428 45 4YZ 0.17302 0.24535 0.04649 -0.05912 0.04036 46 4 C 1S -0.00101 0.04190 0.03239 0.02562 0.04403 47 2S -0.06171 0.11257 -0.05895 0.16530 0.13592 48 2PX -0.02547 0.10762 0.08990 0.09219 0.06132 49 2PY -0.05200 0.03668 -0.04378 0.11968 -0.11817 50 2PZ 0.00860 0.04705 0.06213 0.01829 0.03562 51 3S -0.00290 -1.12369 -0.44886 -0.84687 -1.92476 52 3PX -0.30003 0.62019 0.26224 0.51361 0.36670 53 3PY 0.38329 0.23137 0.15268 -0.04276 -0.54783 54 3PZ 0.40660 0.25495 0.00796 -0.06204 0.35185 55 4XX -0.21036 -0.40140 -0.16580 -0.20751 0.14768 56 4YY -0.25055 0.17351 -0.14134 -0.01120 -0.25363 57 4ZZ 0.46893 0.27004 0.41052 0.22410 0.16894 58 4XY 0.22226 -0.09564 -0.55698 -0.12135 0.02597 59 4XZ 0.46916 -0.13593 0.05903 0.02541 -0.03976 60 4YZ -0.34304 -0.06201 0.13891 0.06317 0.21297 61 5 C 1S -0.00101 0.04190 -0.03239 0.02562 -0.04403 62 2S -0.06171 0.11257 0.05895 0.16530 -0.13592 63 2PX -0.02547 0.10762 -0.08990 0.09219 -0.06132 64 2PY 0.05200 -0.03668 -0.04378 -0.11968 -0.11817 65 2PZ -0.00860 -0.04705 0.06213 -0.01829 0.03562 66 3S -0.00290 -1.12369 0.44886 -0.84687 1.92476 67 3PX -0.30003 0.62019 -0.26224 0.51361 -0.36670 68 3PY -0.38329 -0.23137 0.15268 0.04276 -0.54783 69 3PZ -0.40660 -0.25495 0.00796 0.06204 0.35185 70 4XX -0.21036 -0.40140 0.16581 -0.20751 -0.14768 71 4YY -0.25055 0.17351 0.14134 -0.01120 0.25363 72 4ZZ 0.46894 0.27004 -0.41052 0.22410 -0.16894 73 4XY -0.22226 0.09564 -0.55698 0.12135 0.02597 74 4XZ -0.46916 0.13593 0.05903 -0.02541 -0.03976 75 4YZ -0.34303 -0.06201 -0.13891 0.06317 -0.21297 76 6 C 1S 0.01671 -0.06072 0.03097 -0.05006 0.04449 77 2S 0.10196 -0.20285 -0.02816 -0.21022 0.21827 78 2PX 0.01444 0.04375 -0.26915 -0.02388 0.13341 79 2PY 0.03038 -0.06318 0.05938 -0.05774 0.03808 80 2PZ -0.02564 -0.06616 0.05067 0.05652 -0.01002 81 3S -0.82231 2.01855 -0.16938 1.75288 -2.67876 82 3PX 0.47798 0.25282 -0.20615 -0.05748 0.30182 83 3PY 0.61145 -0.79609 -0.07332 -0.95333 1.36867 84 3PZ 0.04364 -0.15540 0.04164 -0.06397 0.07610 85 4XX -0.00888 0.05809 -0.09616 0.11883 -0.00032 86 4YY -0.12587 0.41860 0.05848 0.15871 -0.24925 87 4ZZ 0.09987 -0.50393 0.12982 -0.29092 0.33026 88 4XY -0.01952 -0.21826 0.06034 0.08920 -0.20045 89 4XZ -0.02153 0.13948 0.35901 -0.54787 0.06428 90 4YZ 0.17302 0.24535 -0.04649 -0.05912 -0.04036 91 7 H 1S -0.06509 0.16488 -0.16251 0.06036 -0.26609 92 2S 0.07629 -0.13150 -0.10059 -0.14073 0.55699 93 8 H 1S -0.06509 0.16488 0.16251 0.06036 0.26609 94 2S 0.07629 -0.13150 0.10059 -0.14073 -0.55699 95 9 H 1S -0.01053 -0.30506 0.00104 -0.06847 -0.13933 96 2S -0.17471 0.25778 -0.03700 0.25982 0.25045 97 10 H 1S -0.40719 -0.08140 -0.17960 -0.02679 0.00589 98 2S 0.02631 -0.00347 0.11058 0.09866 -0.02328 99 11 H 1S 0.48785 0.10003 0.13941 -0.00075 -0.01883 100 2S 0.04947 -0.08300 -0.07009 -0.11560 -0.08886 101 12 H 1S -0.01053 -0.30506 -0.00104 -0.06847 0.13933 102 2S -0.17471 0.25778 0.03700 0.25982 -0.25045 103 13 H 1S 0.48785 0.10003 -0.13941 -0.00075 0.01883 104 2S 0.04947 -0.08300 0.07009 -0.11560 0.08886 105 14 H 1S -0.40719 -0.08140 0.17960 -0.02679 -0.00589 106 2S 0.02631 -0.00347 -0.11058 0.09866 0.02328 96 97 98 99 100 V V V V V Eigenvalues -- 2.67932 2.69186 2.74447 2.94596 3.17490 1 1 C 1S 0.04302 0.02456 -0.02477 0.00566 -0.06885 2 2S 0.17457 -0.14720 0.12654 0.13323 0.12439 3 2PX -0.12399 -0.37527 0.23975 0.30254 0.09641 4 2PY -0.13870 -0.31755 0.01363 0.35998 -0.04083 5 2PZ 0.01317 -0.00275 -0.03286 0.01329 -0.02556 6 3S -2.09032 -0.94232 1.05510 -0.01379 2.08179 7 3PX -1.34354 -0.45166 0.44032 0.82546 0.83756 8 3PY 0.04520 -0.18408 0.47834 1.51782 -0.76031 9 3PZ 0.14127 0.05021 -0.03188 0.18301 -0.17172 10 4XX -0.43870 -0.12545 0.52426 0.62322 -0.35854 11 4YY 0.17996 -0.18101 -0.26213 -0.51648 0.48602 12 4ZZ 0.31662 0.24978 -0.17406 -0.05167 -0.32931 13 4XY -0.20400 -0.44653 0.15823 0.51974 0.64362 14 4XZ 0.11672 0.06723 -0.11406 0.02468 0.09505 15 4YZ 0.03522 0.15388 -0.02042 -0.11120 0.10127 16 2 C 1S -0.04302 0.02456 -0.02477 -0.00566 0.06885 17 2S -0.17457 -0.14720 0.12654 -0.13323 -0.12439 18 2PX 0.12399 -0.37527 0.23975 -0.30254 -0.09641 19 2PY -0.13870 0.31755 -0.01363 0.35998 -0.04083 20 2PZ 0.01317 0.00275 0.03286 0.01329 -0.02556 21 3S 2.09032 -0.94233 1.05510 0.01379 -2.08179 22 3PX 1.34354 -0.45167 0.44032 -0.82547 -0.83756 23 3PY 0.04521 0.18408 -0.47834 1.51782 -0.76031 24 3PZ 0.14127 -0.05021 0.03188 0.18301 -0.17172 25 4XX 0.43870 -0.12545 0.52426 -0.62322 0.35854 26 4YY -0.17996 -0.18100 -0.26213 0.51648 -0.48602 27 4ZZ -0.31662 0.24978 -0.17406 0.05167 0.32931 28 4XY -0.20399 0.44653 -0.15822 0.51973 0.64362 29 4XZ 0.11672 -0.06723 0.11406 0.02467 0.09505 30 4YZ -0.03522 0.15388 -0.02042 0.11120 -0.10127 31 3 C 1S 0.05540 -0.04868 -0.01040 -0.00075 -0.04235 32 2S 0.03658 0.17422 -0.02885 0.20469 0.07118 33 2PX 0.14508 -0.26494 0.33604 -0.40732 -0.19730 34 2PY -0.19885 0.19958 -0.07904 0.19572 0.08635 35 2PZ -0.01228 0.01304 0.02647 -0.02101 -0.00513 36 3S -2.47000 1.09084 -0.24735 0.62009 1.60217 37 3PX 0.07867 -0.46491 1.06728 -1.32641 0.20357 38 3PY -0.93128 0.43687 -0.04527 -0.01371 0.79285 39 3PZ -0.17283 0.04091 0.09425 -0.26720 0.12217 40 4XX -0.20733 0.69292 0.20753 0.12670 0.60749 41 4YY -0.20387 -0.40999 -0.35478 0.05608 -0.49057 42 4ZZ 0.36963 -0.37157 0.02402 -0.08759 -0.19476 43 4XY 0.02914 -0.36438 0.71637 -0.67277 0.03182 44 4XZ -0.01007 -0.02198 0.13996 -0.04594 0.16765 45 4YZ -0.12062 -0.02324 -0.00454 -0.10218 -0.02277 46 4 C 1S 0.02142 0.01296 0.04021 -0.00247 0.04093 47 2S -0.13741 -0.05118 -0.06130 0.00528 0.03379 48 2PX -0.10114 0.07693 0.18149 -0.12325 0.11875 49 2PY -0.24723 0.08380 0.09268 -0.14703 0.06040 50 2PZ 0.05278 0.02015 0.04129 0.00252 0.03274 51 3S 0.26339 -0.13123 -0.78769 0.30383 -1.33060 52 3PX -0.54945 0.08245 0.40511 -0.48231 0.35062 53 3PY -0.71772 -0.08264 0.28725 -0.69067 0.00569 54 3PZ 0.03618 -0.11133 0.15988 0.06733 0.17216 55 4XX 0.56401 0.12125 -0.18337 0.33502 0.04200 56 4YY -0.60425 -0.17987 0.07472 -0.32339 -0.06792 57 4ZZ 0.13352 0.13025 0.18106 -0.00177 0.12511 58 4XY 0.09433 -0.18077 -0.34377 0.14869 -0.35469 59 4XZ 0.10000 -0.11252 -0.20293 0.08920 -0.04021 60 4YZ 0.35711 -0.17955 -0.05322 0.18034 -0.00546 61 5 C 1S -0.02142 0.01296 0.04021 0.00247 -0.04093 62 2S 0.13741 -0.05118 -0.06130 -0.00528 -0.03379 63 2PX 0.10114 0.07693 0.18149 0.12325 -0.11875 64 2PY -0.24723 -0.08380 -0.09268 -0.14703 0.06040 65 2PZ 0.05278 -0.02015 -0.04129 0.00252 0.03274 66 3S -0.26340 -0.13123 -0.78769 -0.30383 1.33060 67 3PX 0.54945 0.08245 0.40511 0.48231 -0.35062 68 3PY -0.71772 0.08264 -0.28725 -0.69067 0.00569 69 3PZ 0.03618 0.11133 -0.15988 0.06733 0.17216 70 4XX -0.56401 0.12125 -0.18337 -0.33502 -0.04200 71 4YY 0.60425 -0.17987 0.07472 0.32339 0.06792 72 4ZZ -0.13352 0.13025 0.18106 0.00177 -0.12511 73 4XY 0.09433 0.18077 0.34377 0.14869 -0.35469 74 4XZ 0.10000 0.11252 0.20293 0.08920 -0.04021 75 4YZ -0.35711 -0.17955 -0.05322 -0.18034 0.00546 76 6 C 1S -0.05540 -0.04868 -0.01040 0.00075 0.04235 77 2S -0.03658 0.17422 -0.02885 -0.20469 -0.07118 78 2PX -0.14508 -0.26493 0.33604 0.40732 0.19730 79 2PY -0.19885 -0.19958 0.07904 0.19572 0.08635 80 2PZ -0.01228 -0.01304 -0.02647 -0.02101 -0.00513 81 3S 2.47000 1.09083 -0.24735 -0.62009 -1.60217 82 3PX -0.07867 -0.46491 1.06728 1.32641 -0.20357 83 3PY -0.93128 -0.43687 0.04527 -0.01371 0.79285 84 3PZ -0.17283 -0.04091 -0.09425 -0.26720 0.12217 85 4XX 0.20734 0.69292 0.20753 -0.12670 -0.60749 86 4YY 0.20387 -0.40999 -0.35479 -0.05608 0.49057 87 4ZZ -0.36963 -0.37156 0.02402 0.08759 0.19476 88 4XY 0.02914 0.36438 -0.71636 -0.67277 0.03182 89 4XZ -0.01007 0.02198 -0.13996 -0.04594 0.16765 90 4YZ 0.12062 -0.02325 -0.00454 0.10218 0.02277 91 7 H 1S 0.07208 -0.08629 -0.15646 0.02818 0.29325 92 2S -0.27401 -0.03584 0.10992 -0.01451 0.08908 93 8 H 1S -0.07208 -0.08629 -0.15646 -0.02818 -0.29325 94 2S 0.27401 -0.03584 0.10992 0.01451 -0.08908 95 9 H 1S 0.14757 0.19990 0.17535 -0.03479 0.22476 96 2S -0.24601 -0.02001 -0.08335 -0.02742 0.03529 97 10 H 1S -0.06626 -0.01483 -0.01268 -0.03113 0.01736 98 2S 0.02651 0.05399 -0.02063 -0.00312 0.02254 99 11 H 1S 0.10333 -0.08783 -0.07748 0.01833 0.04307 100 2S 0.03958 0.02027 -0.02455 -0.00970 -0.14329 101 12 H 1S -0.14757 0.19990 0.17535 0.03479 -0.22476 102 2S 0.24601 -0.02001 -0.08335 0.02742 -0.03529 103 13 H 1S -0.10333 -0.08783 -0.07748 -0.01833 -0.04307 104 2S -0.03958 0.02027 -0.02455 0.00970 0.14329 105 14 H 1S 0.06626 -0.01483 -0.01268 0.03113 -0.01736 106 2S -0.02651 0.05399 -0.02063 0.00312 -0.02254 101 102 103 104 105 V V V V V Eigenvalues -- 4.09921 4.16097 4.17207 4.37330 4.38662 1 1 C 1S -0.27963 0.13919 0.17575 0.08569 -0.24333 2 2S 1.84344 -0.90976 -0.92897 -0.44108 1.43541 3 2PX 0.00396 -0.10345 0.15546 0.14678 -0.11659 4 2PY -0.04557 -0.14528 0.06797 0.10166 0.06251 5 2PZ -0.00596 -0.00226 -0.00575 -0.00666 0.03071 6 3S 0.62374 -0.40993 -0.88282 -0.77979 1.70170 7 3PX -0.03368 -0.00591 -0.25715 -0.25135 0.31456 8 3PY 0.02298 0.16194 -0.04601 -0.03369 -0.16259 9 3PZ 0.00461 0.00351 0.04075 0.03647 -0.05839 10 4XX -1.12497 0.42554 0.75035 0.44641 -1.00282 11 4YY -0.99224 0.60424 0.59779 0.35784 -1.16254 12 4ZZ -1.08017 0.55318 0.67230 0.29697 -0.90421 13 4XY 0.00402 -0.05636 0.08099 0.12157 -0.10933 14 4XZ 0.00990 -0.00127 -0.00351 -0.01644 -0.01258 15 4YZ 0.02032 0.02239 -0.02345 -0.01155 -0.02996 16 2 C 1S -0.27963 -0.13919 0.17575 0.08569 0.24333 17 2S 1.84344 0.90976 -0.92897 -0.44108 -1.43541 18 2PX 0.00396 0.10345 0.15546 0.14678 0.11659 19 2PY 0.04557 -0.14528 -0.06797 -0.10166 0.06251 20 2PZ 0.00596 -0.00226 0.00575 0.00666 0.03071 21 3S 0.62374 0.40993 -0.88282 -0.77979 -1.70169 22 3PX -0.03368 0.00591 -0.25715 -0.25135 -0.31456 23 3PY -0.02298 0.16194 0.04601 0.03369 -0.16259 24 3PZ -0.00461 0.00351 -0.04075 -0.03647 -0.05839 25 4XX -1.12497 -0.42554 0.75035 0.44641 1.00282 26 4YY -0.99224 -0.60424 0.59778 0.35785 1.16254 27 4ZZ -1.08017 -0.55318 0.67230 0.29697 0.90421 28 4XY -0.00402 -0.05636 -0.08099 -0.12157 -0.10933 29 4XZ -0.00990 -0.00127 0.00351 0.01644 -0.01258 30 4YZ 0.02032 -0.02239 -0.02345 -0.01155 0.02996 31 3 C 1S -0.15424 -0.29764 -0.15022 -0.26763 -0.04993 32 2S 1.08276 1.85280 0.85751 1.52954 0.18194 33 2PX -0.09429 -0.00880 0.16063 0.03694 0.17079 34 2PY 0.06784 -0.04938 -0.06607 -0.14314 -0.07328 35 2PZ 0.00089 -0.01148 0.00393 -0.01663 0.01551 36 3S 0.22230 0.87025 0.68219 1.81963 0.47888 37 3PX 0.00211 -0.00410 -0.24112 0.06700 -0.25750 38 3PY -0.02901 0.03267 0.14487 0.44801 0.17134 39 3PZ 0.01189 0.00614 0.02046 0.08175 -0.02369 40 4XX -0.52891 -1.15413 -0.59309 -1.26208 -0.25502 41 4YY -0.60131 -1.15795 -0.61156 -1.03246 -0.19082 42 4ZZ -0.59618 -1.15499 -0.55077 -1.00191 -0.15761 43 4XY -0.04328 0.03134 0.15124 0.00858 0.14817 44 4XZ 0.00964 -0.00203 0.02212 -0.02881 0.01503 45 4YZ 0.00280 -0.00713 0.03446 -0.01930 -0.00297 46 4 C 1S -0.09182 -0.10198 -0.27309 0.21538 -0.24994 47 2S 0.56275 0.45019 1.48976 -1.14852 1.36345 48 2PX -0.04827 -0.04791 0.01424 -0.08877 0.02109 49 2PY 0.00805 -0.06553 0.01956 -0.02438 -0.06179 50 2PZ -0.00275 -0.02216 -0.01154 -0.00910 0.02084 51 3S 0.30116 0.59238 1.05837 -1.36809 1.65952 52 3PX 0.09426 0.02885 0.00747 0.27254 0.00209 53 3PY -0.08626 0.16052 -0.09274 0.05034 0.12195 54 3PZ -0.07184 0.04363 0.03896 -0.06535 -0.01082 55 4XX -0.31970 -0.24234 -1.00337 0.93026 -0.91209 56 4YY -0.31004 -0.37257 -0.91112 0.77930 -1.07318 57 4ZZ -0.35849 -0.38354 -1.05724 0.78602 -0.94061 58 4XY 0.04584 0.07324 0.03003 0.10513 -0.00160 59 4XZ 0.01899 0.03493 0.02542 0.04737 0.00440 60 4YZ -0.00736 0.03446 -0.03374 0.07517 0.06835 61 5 C 1S -0.09182 0.10198 -0.27309 0.21538 0.24994 62 2S 0.56275 -0.45019 1.48976 -1.14852 -1.36345 63 2PX -0.04827 0.04791 0.01424 -0.08877 -0.02109 64 2PY -0.00805 -0.06553 -0.01956 0.02438 -0.06179 65 2PZ 0.00275 -0.02216 0.01154 0.00910 0.02084 66 3S 0.30116 -0.59238 1.05837 -1.36809 -1.65952 67 3PX 0.09426 -0.02885 0.00747 0.27254 -0.00209 68 3PY 0.08626 0.16052 0.09274 -0.05034 0.12195 69 3PZ 0.07184 0.04363 -0.03896 0.06535 -0.01082 70 4XX -0.31970 0.24234 -1.00337 0.93026 0.91209 71 4YY -0.31004 0.37257 -0.91112 0.77930 1.07318 72 4ZZ -0.35849 0.38354 -1.05724 0.78602 0.94061 73 4XY -0.04584 0.07324 -0.03003 -0.10513 -0.00160 74 4XZ -0.01899 0.03493 -0.02542 -0.04737 0.00440 75 4YZ -0.00736 -0.03446 -0.03374 0.07517 -0.06835 76 6 C 1S -0.15424 0.29764 -0.15022 -0.26763 0.04993 77 2S 1.08276 -1.85280 0.85751 1.52954 -0.18194 78 2PX -0.09429 0.00880 0.16063 0.03694 -0.17079 79 2PY -0.06784 -0.04938 0.06607 0.14314 -0.07328 80 2PZ -0.00089 -0.01148 -0.00393 0.01663 0.01551 81 3S 0.22230 -0.87026 0.68219 1.81963 -0.47888 82 3PX 0.00211 0.00410 -0.24112 0.06700 0.25750 83 3PY 0.02901 0.03267 -0.14487 -0.44801 0.17134 84 3PZ -0.01189 0.00614 -0.02046 -0.08175 -0.02369 85 4XX -0.52891 1.15413 -0.59309 -1.26208 0.25502 86 4YY -0.60131 1.15795 -0.61156 -1.03246 0.19082 87 4ZZ -0.59618 1.15499 -0.55077 -1.00191 0.15761 88 4XY 0.04328 0.03134 -0.15124 -0.00858 0.14817 89 4XZ -0.00964 -0.00203 -0.02212 0.02881 0.01503 90 4YZ 0.00280 0.00713 0.03446 -0.01930 0.00297 91 7 H 1S 0.12890 -0.05295 -0.06415 -0.03156 0.06773 92 2S -0.24046 0.07153 0.06757 0.04230 -0.14236 93 8 H 1S 0.12890 0.05295 -0.06415 -0.03156 -0.06773 94 2S -0.24046 -0.07153 0.06757 0.04230 0.14236 95 9 H 1S 0.07922 0.12058 0.07728 0.08244 0.02683 96 2S -0.12292 -0.22120 -0.09179 -0.12081 -0.00691 97 10 H 1S 0.06571 0.01927 0.09783 0.00334 0.02178 98 2S -0.09994 -0.17781 -0.32740 0.21302 -0.29340 99 11 H 1S 0.02288 -0.02419 0.08231 -0.04595 -0.02847 100 2S -0.15973 0.08200 -0.26727 0.14748 0.26726 101 12 H 1S 0.07922 -0.12058 0.07728 0.08244 -0.02683 102 2S -0.12292 0.22120 -0.09178 -0.12081 0.00691 103 13 H 1S 0.02288 0.02419 0.08231 -0.04595 0.02847 104 2S -0.15973 -0.08200 -0.26727 0.14748 -0.26726 105 14 H 1S 0.06571 -0.01927 0.09783 0.00334 -0.02178 106 2S -0.09994 0.17781 -0.32740 0.21302 0.29340 106 V Eigenvalues -- 4.60242 1 1 C 1S 0.20181 2 2S -1.09517 3 2PX 0.15666 4 2PY -0.02337 5 2PZ -0.01228 6 3S -2.08013 7 3PX -0.55752 8 3PY 0.36124 9 3PZ 0.08319 10 4XX 0.86512 11 4YY 1.01231 12 4ZZ 0.71546 13 4XY 0.14876 14 4XZ 0.00524 15 4YZ 0.04613 16 2 C 1S -0.20181 17 2S 1.09517 18 2PX -0.15666 19 2PY -0.02337 20 2PZ -0.01228 21 3S 2.08013 22 3PX 0.55752 23 3PY 0.36124 24 3PZ 0.08319 25 4XX -0.86512 26 4YY -1.01231 27 4ZZ -0.71546 28 4XY 0.14876 29 4XZ 0.00524 30 4YZ -0.04613 31 3 C 1S 0.16089 32 2S -0.92108 33 2PX -0.09238 34 2PY 0.11559 35 2PZ 0.00896 36 3S -1.89205 37 3PX -0.06217 38 3PY -0.49221 39 3PZ -0.07187 40 4XX 0.91519 41 4YY 0.65584 42 4ZZ 0.57211 43 4XY -0.01871 44 4XZ 0.06603 45 4YZ -0.00214 46 4 C 1S -0.24732 47 2S 1.28129 48 2PX 0.05883 49 2PY -0.01889 50 2PZ 0.04634 51 3S 2.45932 52 3PX -0.23203 53 3PY 0.19084 54 3PZ -0.16297 55 4XX -0.99266 56 4YY -1.08152 57 4ZZ -0.87873 58 4XY -0.08129 59 4XZ -0.01537 60 4YZ 0.03348 61 5 C 1S 0.24732 62 2S -1.28129 63 2PX -0.05883 64 2PY -0.01889 65 2PZ 0.04634 66 3S -2.45932 67 3PX 0.23203 68 3PY 0.19084 69 3PZ -0.16296 70 4XX 0.99266 71 4YY 1.08152 72 4ZZ 0.87873 73 4XY -0.08129 74 4XZ -0.01537 75 4YZ -0.03348 76 6 C 1S -0.16089 77 2S 0.92108 78 2PX 0.09238 79 2PY 0.11559 80 2PZ 0.00896 81 3S 1.89205 82 3PX 0.06217 83 3PY -0.49221 84 3PZ -0.07187 85 4XX -0.91519 86 4YY -0.65584 87 4ZZ -0.57211 88 4XY -0.01871 89 4XZ 0.06603 90 4YZ 0.00214 91 7 H 1S -0.06611 92 2S 0.04924 93 8 H 1S 0.06611 94 2S -0.04924 95 9 H 1S -0.03558 96 2S 0.08995 97 10 H 1S -0.03138 98 2S -0.22426 99 11 H 1S 0.00601 100 2S 0.30359 101 12 H 1S 0.03558 102 2S -0.08995 103 13 H 1S -0.00601 104 2S -0.30359 105 14 H 1S 0.03138 106 2S 0.22426 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05262 2 2S -0.06340 0.32805 3 2PX -0.00157 0.00759 0.42456 4 2PY -0.00385 0.00258 0.00644 0.40688 5 2PZ 0.00006 -0.00097 -0.01072 0.00625 0.33770 6 3S -0.15761 0.24441 -0.03499 -0.01795 -0.00653 7 3PX 0.01090 -0.03469 0.10897 -0.00553 0.00531 8 3PY 0.00081 0.00411 0.00593 0.13534 -0.01201 9 3PZ -0.00068 0.00359 0.01111 -0.01574 0.22773 10 4XX -0.01972 0.00166 -0.00647 0.01472 0.00496 11 4YY -0.01713 -0.00341 -0.00229 -0.01425 -0.00272 12 4ZZ -0.01161 -0.01540 0.00000 -0.00059 -0.00118 13 4XY 0.00177 -0.00267 0.01800 -0.00039 -0.00244 14 4XZ 0.00125 -0.00248 0.00451 -0.00328 0.00961 15 4YZ -0.00113 0.00235 -0.00152 -0.00292 0.00395 16 2 C 1S 0.01445 -0.02794 -0.00085 0.07194 0.00987 17 2S -0.02794 0.04797 -0.00442 -0.15034 -0.02096 18 2PX -0.00085 -0.00442 0.00647 0.00269 0.00001 19 2PY -0.07194 0.15034 -0.00269 -0.30683 -0.05567 20 2PZ -0.00987 0.02096 -0.00001 -0.05567 0.08358 21 3S -0.00431 0.03199 0.05723 -0.13083 -0.00626 22 3PX -0.00510 0.01686 0.04668 0.02421 0.00718 23 3PY -0.01247 0.03844 -0.00400 -0.09798 -0.01775 24 3PZ -0.00179 0.00618 0.00484 -0.01720 0.04037 25 4XX 0.00273 -0.00656 0.00021 0.01116 0.00169 26 4YY -0.00727 0.01273 0.00088 -0.00681 -0.00399 27 4ZZ 0.00161 -0.00371 -0.00091 0.00485 0.00341 28 4XY 0.00027 0.00001 0.01198 -0.00039 -0.00010 29 4XZ 0.00025 -0.00034 0.00226 0.00057 -0.00018 30 4YZ -0.00147 0.00264 0.00027 -0.00391 0.01128 31 3 C 1S -0.00342 0.00873 0.00579 -0.01435 -0.00023 32 2S 0.00763 -0.01916 -0.01176 0.03767 0.00249 33 2PX -0.00762 0.02418 0.01416 -0.02909 -0.00765 34 2PY 0.01187 -0.03047 -0.00938 0.04024 0.00852 35 2PZ 0.00007 0.00099 0.00698 0.00571 -0.02426 36 3S 0.00649 -0.02469 -0.07731 0.02185 -0.03257 37 3PX -0.00617 0.01515 0.03012 -0.02519 -0.00661 38 3PY 0.00347 -0.01356 -0.02537 -0.00753 -0.01432 39 3PZ -0.00031 0.00129 0.00438 0.00206 -0.04311 40 4XX 0.00135 -0.00261 0.00042 0.00511 0.00085 41 4YY -0.00181 0.00416 0.00057 -0.01029 -0.00239 42 4ZZ -0.00012 0.00035 0.00015 0.00027 0.00079 43 4XY 0.00101 -0.00188 -0.00073 0.00637 -0.00050 44 4XZ 0.00030 -0.00066 -0.00014 0.00187 -0.00211 45 4YZ -0.00018 0.00047 0.00025 -0.00126 0.00256 46 4 C 1S -0.00323 0.00592 0.00623 -0.00650 0.00562 47 2S 0.00580 -0.01250 -0.01530 0.01319 -0.01834 48 2PX -0.00853 0.01652 0.00873 -0.03228 0.00147 49 2PY 0.00351 -0.00843 -0.02534 -0.01534 -0.02652 50 2PZ -0.00307 0.00419 0.00375 -0.00494 -0.00477 51 3S 0.01567 -0.02470 -0.02019 0.04172 -0.00723 52 3PX -0.00531 0.00750 -0.01045 -0.02385 -0.03892 53 3PY 0.00237 -0.00381 -0.00806 -0.01453 -0.00436 54 3PZ -0.00334 0.00503 0.00958 -0.00276 -0.00817 55 4XX 0.00001 -0.00031 0.00090 0.00205 0.00017 56 4YY -0.00012 0.00027 -0.00110 -0.00151 -0.00126 57 4ZZ -0.00020 0.00012 -0.00042 -0.00054 0.00117 58 4XY -0.00007 0.00054 0.00064 0.00175 -0.00222 59 4XZ 0.00031 -0.00062 -0.00081 0.00055 -0.00016 60 4YZ -0.00023 0.00038 0.00046 -0.00003 0.00082 61 5 C 1S -0.00312 0.00694 0.01295 0.00056 -0.00009 62 2S 0.00807 -0.01698 -0.03212 -0.00486 0.00284 63 2PX -0.01532 0.03965 0.05300 0.01309 -0.00944 64 2PY 0.00184 -0.00545 -0.01040 0.00431 0.00723 65 2PZ 0.00171 -0.00612 -0.01356 0.00377 -0.03870 66 3S 0.00355 -0.01731 -0.06518 0.02791 -0.01814 67 3PX -0.00827 0.02321 0.04467 -0.00747 0.01081 68 3PY 0.00376 -0.00724 -0.02430 0.00638 0.01525 69 3PZ 0.00054 -0.00400 -0.01846 0.00312 -0.02332 70 4XX -0.00158 0.00331 0.00805 0.00401 -0.00477 71 4YY 0.00117 -0.00222 -0.00467 -0.00137 -0.00311 72 4ZZ 0.00005 0.00021 0.00041 -0.00110 0.00834 73 4XY -0.00073 0.00191 0.00294 0.00151 0.00033 74 4XZ -0.00010 0.00037 -0.00152 0.00125 -0.01040 75 4YZ 0.00011 -0.00005 0.00034 -0.00055 0.00398 76 6 C 1S 0.01991 -0.03985 -0.07471 -0.04258 0.00069 77 2S -0.03902 0.06849 0.14724 0.08875 -0.00287 78 2PX 0.07174 -0.14814 -0.21568 -0.15743 0.04370 79 2PY 0.04597 -0.09096 -0.15592 -0.06064 -0.03085 80 2PZ -0.00326 0.00738 0.04224 -0.03242 0.29778 81 3S -0.00924 0.04333 0.14923 0.05122 0.02063 82 3PX 0.01383 -0.03584 -0.06005 -0.06641 0.03069 83 3PY 0.01021 -0.03323 -0.05567 0.00026 -0.02949 84 3PZ -0.00081 0.00113 0.02625 -0.02236 0.20963 85 4XX -0.00370 0.00601 -0.00585 0.00913 -0.00099 86 4YY 0.00117 -0.00317 -0.00023 -0.01258 -0.00047 87 4ZZ 0.00233 -0.00500 -0.00660 -0.00319 0.00162 88 4XY -0.00470 0.00962 0.01130 -0.00102 -0.00077 89 4XZ 0.00011 -0.00002 0.00023 0.00032 -0.01314 90 4YZ 0.00034 -0.00074 -0.00103 -0.00051 -0.00648 91 7 H 1S -0.06026 0.11402 -0.23380 0.12084 0.04076 92 2S -0.01289 0.02512 -0.21647 0.11012 0.03573 93 8 H 1S 0.01219 -0.02570 0.02142 0.04604 0.00519 94 2S 0.01350 -0.02432 0.04933 0.08760 0.01469 95 9 H 1S -0.00825 0.01923 0.00130 -0.03773 -0.00727 96 2S -0.01144 0.02583 0.00371 -0.07435 -0.01539 97 10 H 1S -0.00061 -0.00048 -0.00200 -0.00278 0.00018 98 2S -0.00141 0.00191 0.00019 -0.01170 0.03285 99 11 H 1S -0.00639 0.01583 0.02041 0.01738 -0.02841 100 2S -0.00833 0.02029 0.03997 0.02453 -0.04718 101 12 H 1S 0.01331 -0.02852 -0.02533 -0.03611 -0.00419 102 2S 0.01552 -0.02877 -0.04059 -0.07969 -0.00808 103 13 H 1S -0.00143 0.00247 0.00444 -0.00378 0.00777 104 2S -0.00243 0.00411 0.01123 -0.00753 0.03130 105 14 H 1S -0.00026 0.00273 0.00654 -0.00631 0.05322 106 2S -0.00121 0.00415 0.01246 -0.01286 0.07788 6 7 8 9 10 6 3S 0.21736 7 3PX -0.02858 0.03994 8 3PY -0.00876 -0.00088 0.05167 9 3PZ -0.00327 0.00776 -0.01432 0.15737 10 4XX 0.00280 -0.00191 0.00355 0.00225 0.00132 11 4YY -0.00204 0.00040 -0.00359 -0.00135 -0.00071 12 4ZZ -0.01051 0.00143 -0.00030 -0.00075 -0.00002 13 4XY -0.00606 0.00356 0.00021 -0.00071 -0.00050 14 4XZ -0.00266 0.00158 -0.00132 0.00698 -0.00016 15 4YZ 0.00244 -0.00005 -0.00117 0.00356 0.00000 16 2 C 1S -0.00431 -0.00510 0.01247 0.00179 0.00273 17 2S 0.03199 0.01686 -0.03844 -0.00618 -0.00656 18 2PX 0.05723 0.04668 0.00400 -0.00484 0.00021 19 2PY 0.13083 -0.02421 -0.09798 -0.01720 -0.01116 20 2PZ 0.00626 -0.00718 -0.01775 0.04037 -0.00169 21 3S 0.00316 0.02457 -0.02700 0.00697 -0.00836 22 3PX 0.02457 0.01907 0.00903 0.00543 0.00044 23 3PY 0.02700 -0.00903 -0.02746 -0.00409 -0.00454 24 3PZ -0.00697 -0.00543 -0.00409 0.01500 -0.00079 25 4XX -0.00836 0.00044 0.00454 0.00079 0.00038 26 4YY 0.01119 -0.00208 -0.00295 -0.00229 -0.00017 27 4ZZ -0.00231 -0.00071 0.00101 0.00197 0.00025 28 4XY -0.00450 0.00164 0.00040 0.00085 -0.00019 29 4XZ -0.00192 0.00014 0.00061 -0.00062 -0.00008 30 4YZ 0.00202 0.00022 -0.00183 0.00834 0.00004 31 3 C 1S -0.00020 -0.00647 -0.00592 0.00228 -0.00020 32 2S -0.00607 0.01063 0.01667 -0.00375 0.00087 33 2PX -0.03172 -0.03691 0.00137 0.00429 -0.00132 34 2PY -0.04678 0.02923 0.04387 0.00471 0.00096 35 2PZ -0.02351 -0.01046 0.01127 -0.03395 -0.00141 36 3S 0.00395 -0.00582 0.01089 -0.02887 0.00069 37 3PX -0.00203 -0.00390 -0.00299 0.00118 -0.00160 38 3PY -0.00973 0.00583 0.00571 -0.00927 0.00006 39 3PZ -0.01257 -0.00801 0.00683 -0.04233 -0.00142 40 4XX -0.00417 0.00068 0.00277 0.00029 0.00016 41 4YY 0.00515 -0.00129 -0.00496 -0.00115 -0.00035 42 4ZZ -0.00008 -0.00053 -0.00006 0.00084 0.00002 43 4XY -0.00439 -0.00213 0.00218 -0.00061 0.00024 44 4XZ -0.00016 0.00033 0.00064 -0.00066 0.00005 45 4YZ 0.00017 -0.00030 -0.00064 0.00146 -0.00004 46 4 C 1S 0.01625 0.00585 -0.00551 0.00437 -0.00021 47 2S -0.02530 -0.00986 0.00837 -0.01387 0.00007 48 2PX 0.06699 0.01636 -0.02695 0.00105 -0.00095 49 2PY -0.01199 -0.00982 -0.01483 -0.02341 -0.00133 50 2PZ 0.02932 0.00983 -0.01312 0.00249 -0.00037 51 3S -0.05045 -0.01299 0.02137 -0.00866 0.00059 52 3PX 0.03750 0.00516 -0.01491 -0.02664 -0.00094 53 3PY -0.00386 -0.00138 -0.00782 -0.00567 -0.00148 54 3PZ 0.01886 0.00754 -0.00652 -0.00241 -0.00008 55 4XX -0.00015 0.00127 0.00182 -0.00036 0.00005 56 4YY 0.00024 -0.00129 -0.00108 -0.00138 0.00007 57 4ZZ 0.00176 0.00041 -0.00101 0.00182 -0.00007 58 4XY -0.00150 -0.00093 0.00185 -0.00151 -0.00031 59 4XZ -0.00064 0.00008 0.00007 0.00050 0.00008 60 4YZ 0.00152 0.00060 -0.00007 0.00055 0.00009 61 5 C 1S 0.00241 0.00391 0.00481 0.00126 -0.00177 62 2S -0.01272 -0.01215 -0.00632 -0.00094 0.00368 63 2PX 0.02977 0.00987 0.03815 -0.00358 -0.01074 64 2PY 0.02899 0.01273 0.00340 0.00551 0.00368 65 2PZ 0.02039 0.00659 -0.00508 -0.04352 0.00265 66 3S -0.00576 -0.02196 0.00021 -0.01885 0.00611 67 3PX 0.01024 0.00654 0.01323 0.00856 -0.00569 68 3PY 0.00753 0.00089 0.00392 0.00936 0.00212 69 3PZ 0.00979 -0.00135 -0.00323 -0.02404 0.00153 70 4XX 0.00338 0.00230 0.00126 -0.00357 0.00025 71 4YY -0.00237 -0.00123 -0.00002 -0.00269 -0.00020 72 4ZZ -0.00059 -0.00019 -0.00022 0.00688 -0.00024 73 4XY 0.00058 0.00036 0.00232 0.00036 -0.00032 74 4XZ 0.00146 -0.00042 0.00152 -0.00757 -0.00026 75 4YZ 0.00044 0.00055 0.00015 0.00267 0.00007 76 6 C 1S -0.00135 -0.00851 -0.00856 -0.00148 -0.00319 77 2S 0.02397 0.03060 0.01890 -0.00015 0.00558 78 2PX -0.07064 -0.02929 -0.07640 0.02368 0.00506 79 2PY -0.07894 -0.03157 -0.00096 -0.02261 -0.00958 80 2PZ -0.00132 0.02030 -0.01927 0.20965 0.00047 81 3S -0.00469 0.02518 0.00666 0.01725 0.00296 82 3PX -0.00816 -0.00372 -0.03009 0.01978 0.00134 83 3PY -0.02299 -0.00786 0.00468 -0.02194 -0.00183 84 3PZ -0.00196 0.01441 -0.01559 0.14955 0.00130 85 4XX 0.00640 -0.00211 0.00302 -0.00156 0.00069 86 4YY -0.00414 0.00012 -0.00363 0.00034 -0.00084 87 4ZZ -0.00258 -0.00121 -0.00085 0.00117 -0.00017 88 4XY 0.00664 0.00200 0.00068 0.00034 -0.00044 89 4XZ 0.00043 -0.00011 0.00088 -0.00928 -0.00027 90 4YZ -0.00074 -0.00041 0.00000 -0.00420 -0.00008 91 7 H 1S 0.10896 -0.07108 0.03556 0.01230 0.01057 92 2S 0.04449 -0.05204 0.02953 0.00851 0.01016 93 8 H 1S -0.06653 -0.00552 0.01937 0.00575 0.00083 94 2S -0.06811 -0.00346 0.03277 0.01100 0.00235 95 9 H 1S 0.03658 -0.01368 -0.03130 -0.00400 -0.00119 96 2S 0.04027 -0.01360 -0.04315 -0.00719 -0.00241 97 10 H 1S 0.01589 0.00522 -0.00895 0.00627 -0.00027 98 2S 0.01806 0.00668 -0.01319 0.03187 -0.00029 99 11 H 1S 0.02577 0.00796 0.02200 -0.02343 -0.00206 100 2S 0.02489 0.01330 0.02578 -0.03402 -0.00259 101 12 H 1S -0.04136 -0.00429 -0.00465 -0.00052 -0.00535 102 2S -0.03599 -0.00937 -0.01680 -0.00171 -0.00749 103 13 H 1S 0.01946 0.00735 -0.00253 0.00311 0.00081 104 2S 0.02354 0.01237 -0.00596 0.01807 0.00152 105 14 H 1S -0.01284 -0.00511 0.00143 0.04802 -0.00124 106 2S -0.00763 0.00010 -0.00341 0.06672 -0.00173 11 12 13 14 15 11 4YY 0.00129 12 4ZZ 0.00025 0.00088 13 4XY 0.00015 0.00016 0.00134 14 4XZ 0.00008 0.00011 0.00026 0.00045 15 4YZ -0.00001 -0.00003 -0.00013 0.00023 0.00063 16 2 C 1S -0.00727 0.00161 -0.00027 -0.00025 -0.00147 17 2S 0.01273 -0.00371 -0.00001 0.00034 0.00264 18 2PX 0.00088 -0.00091 -0.01198 -0.00226 0.00027 19 2PY 0.00681 -0.00485 -0.00039 0.00057 0.00391 20 2PZ 0.00399 -0.00341 -0.00010 -0.00018 -0.01128 21 3S 0.01119 -0.00231 0.00450 0.00192 0.00202 22 3PX -0.00208 -0.00071 -0.00164 -0.00014 0.00022 23 3PY 0.00295 -0.00101 0.00040 0.00061 0.00183 24 3PZ 0.00229 -0.00197 0.00085 -0.00062 -0.00834 25 4XX -0.00017 0.00025 0.00019 0.00008 0.00004 26 4YY -0.00004 -0.00048 0.00003 -0.00016 -0.00001 27 4ZZ -0.00048 0.00024 -0.00004 0.00007 -0.00010 28 4XY -0.00003 0.00004 0.00098 0.00025 0.00004 29 4XZ 0.00016 -0.00007 0.00025 -0.00004 -0.00042 30 4YZ -0.00001 -0.00010 -0.00004 0.00042 0.00049 31 3 C 1S -0.00075 0.00008 0.00188 0.00038 0.00004 32 2S 0.00134 -0.00011 -0.00392 -0.00070 -0.00019 33 2PX -0.00398 0.00093 0.00624 0.00216 0.00170 34 2PY 0.00316 -0.00017 -0.00582 -0.00039 0.00151 35 2PZ 0.00304 -0.00213 0.00214 -0.00313 -0.01308 36 3S 0.00177 0.00062 -0.00646 -0.00203 0.00032 37 3PX -0.00092 0.00020 0.00275 0.00117 0.00141 38 3PY 0.00152 0.00030 -0.00297 -0.00059 0.00120 39 3PZ 0.00249 -0.00148 0.00165 -0.00307 -0.00975 40 4XX 0.00008 0.00004 0.00016 0.00000 -0.00011 41 4YY 0.00009 -0.00010 0.00009 0.00002 0.00008 42 4ZZ -0.00015 0.00005 0.00016 0.00006 0.00006 43 4XY -0.00039 0.00013 0.00028 0.00002 -0.00011 44 4XZ -0.00015 0.00013 -0.00003 0.00006 0.00047 45 4YZ 0.00005 -0.00006 0.00005 0.00006 -0.00020 46 4 C 1S -0.00011 -0.00043 -0.00010 0.00001 0.00021 47 2S 0.00027 0.00045 0.00043 -0.00012 -0.00048 48 2PX 0.00122 -0.00054 -0.00071 -0.00084 0.00005 49 2PY 0.00232 -0.00020 -0.00070 -0.00016 -0.00046 50 2PZ -0.00042 0.00036 -0.00061 0.00056 0.00148 51 3S 0.00054 0.00064 0.00157 0.00004 -0.00155 52 3PX 0.00118 -0.00013 -0.00124 -0.00161 -0.00002 53 3PY 0.00193 -0.00018 -0.00043 0.00024 -0.00035 54 3PZ -0.00053 0.00008 -0.00050 0.00004 0.00078 55 4XX 0.00008 -0.00007 -0.00019 -0.00011 -0.00020 56 4YY -0.00008 -0.00002 0.00008 -0.00004 -0.00015 57 4ZZ -0.00002 0.00011 -0.00003 0.00010 0.00037 58 4XY 0.00012 0.00003 0.00019 0.00005 -0.00006 59 4XZ -0.00012 0.00009 -0.00011 0.00009 0.00042 60 4YZ -0.00012 0.00000 -0.00002 0.00008 0.00019 61 5 C 1S 0.00119 -0.00015 0.00086 0.00044 0.00045 62 2S -0.00205 0.00032 -0.00179 -0.00098 -0.00102 63 2PX 0.00546 0.00005 0.00340 0.00245 0.00071 64 2PY -0.00292 0.00037 -0.00209 -0.00052 0.00097 65 2PZ -0.00143 -0.00087 -0.00098 0.00052 -0.00032 66 3S -0.00417 0.00040 -0.00382 -0.00247 -0.00149 67 3PX 0.00317 -0.00045 0.00308 0.00164 -0.00084 68 3PY -0.00128 0.00026 -0.00186 -0.00012 0.00035 69 3PZ -0.00088 -0.00026 -0.00077 -0.00004 -0.00006 70 4XX -0.00035 -0.00019 0.00024 -0.00013 -0.00015 71 4YY 0.00035 0.00006 0.00002 -0.00003 -0.00008 72 4ZZ 0.00009 0.00009 0.00002 0.00023 0.00023 73 4XY -0.00001 0.00001 0.00002 0.00016 0.00012 74 4XZ 0.00015 0.00003 -0.00003 -0.00029 -0.00021 75 4YZ -0.00004 0.00000 -0.00001 0.00015 0.00014 76 6 C 1S 0.00087 0.00220 -0.00491 0.00001 0.00039 77 2S -0.00314 -0.00471 0.00947 -0.00010 -0.00095 78 2PX 0.00209 0.00537 -0.00966 -0.00019 0.00140 79 2PY 0.01417 0.00409 0.00127 0.00049 0.00016 80 2PZ -0.00058 -0.00050 0.00096 0.01131 0.00827 81 3S -0.00202 -0.00328 0.01131 0.00128 -0.00181 82 3PX 0.00116 0.00110 -0.00340 0.00048 0.00101 83 3PY 0.00410 0.00136 -0.00027 -0.00074 0.00008 84 3PZ -0.00137 -0.00001 0.00009 0.00786 0.00677 85 4XX -0.00066 -0.00025 -0.00061 -0.00027 -0.00005 86 4YY 0.00101 0.00012 0.00044 0.00022 0.00007 87 4ZZ 0.00008 0.00031 -0.00042 0.00003 0.00007 88 4XY 0.00007 -0.00035 0.00043 0.00010 0.00010 89 4XZ 0.00017 0.00003 0.00010 -0.00032 -0.00019 90 4YZ 0.00012 0.00005 0.00006 -0.00021 -0.00004 91 7 H 1S -0.00504 -0.00570 -0.01269 -0.00381 0.00136 92 2S -0.00451 -0.00198 -0.01220 -0.00329 0.00083 93 8 H 1S 0.00147 0.00084 0.00773 0.00165 0.00076 94 2S -0.00236 0.00114 0.00795 0.00177 0.00001 95 9 H 1S -0.00086 -0.00009 0.00168 0.00022 0.00005 96 2S 0.00015 -0.00030 0.00204 0.00029 0.00020 97 10 H 1S -0.00026 0.00061 -0.00047 0.00067 0.00217 98 2S -0.00048 0.00076 -0.00064 0.00178 0.00403 99 11 H 1S 0.00012 -0.00017 0.00048 0.00037 -0.00011 100 2S 0.00004 -0.00021 0.00118 0.00009 0.00039 101 12 H 1S 0.00875 0.00072 0.00516 0.00135 0.00041 102 2S 0.00943 0.00122 0.00318 0.00142 0.00057 103 13 H 1S -0.00003 -0.00036 -0.00042 -0.00078 -0.00103 104 2S -0.00045 -0.00075 -0.00109 -0.00035 -0.00125 105 14 H 1S 0.00043 0.00069 0.00028 0.00065 0.00097 106 2S 0.00056 0.00081 0.00051 0.00222 0.00307 16 17 18 19 20 16 2 C 1S 2.05262 17 2S -0.06340 0.32805 18 2PX -0.00157 0.00759 0.42456 19 2PY 0.00385 -0.00258 -0.00644 0.40688 20 2PZ -0.00006 0.00097 0.01072 0.00625 0.33770 21 3S -0.15761 0.24441 -0.03499 0.01795 0.00653 22 3PX 0.01090 -0.03469 0.10897 0.00553 -0.00531 23 3PY -0.00081 -0.00411 -0.00593 0.13534 -0.01201 24 3PZ 0.00068 -0.00359 -0.01111 -0.01574 0.22773 25 4XX -0.01972 0.00166 -0.00647 -0.01472 -0.00496 26 4YY -0.01713 -0.00341 -0.00229 0.01425 0.00272 27 4ZZ -0.01161 -0.01540 0.00000 0.00059 0.00118 28 4XY -0.00177 0.00267 -0.01800 -0.00039 -0.00244 29 4XZ -0.00125 0.00248 -0.00451 -0.00328 0.00961 30 4YZ -0.00113 0.00235 -0.00152 0.00292 -0.00395 31 3 C 1S 0.01991 -0.03985 -0.07471 0.04258 -0.00069 32 2S -0.03902 0.06849 0.14724 -0.08875 0.00287 33 2PX 0.07174 -0.14814 -0.21568 0.15743 -0.04370 34 2PY -0.04597 0.09096 0.15592 -0.06064 -0.03085 35 2PZ 0.00326 -0.00738 -0.04224 -0.03242 0.29778 36 3S -0.00924 0.04333 0.14923 -0.05122 -0.02063 37 3PX 0.01383 -0.03584 -0.06005 0.06641 -0.03069 38 3PY -0.01021 0.03323 0.05567 0.00026 -0.02949 39 3PZ 0.00081 -0.00113 -0.02625 -0.02236 0.20963 40 4XX -0.00370 0.00601 -0.00585 -0.00913 0.00099 41 4YY 0.00117 -0.00317 -0.00023 0.01258 0.00047 42 4ZZ 0.00233 -0.00500 -0.00660 0.00319 -0.00162 43 4XY 0.00470 -0.00962 -0.01130 -0.00102 -0.00077 44 4XZ -0.00011 0.00002 -0.00023 0.00032 -0.01314 45 4YZ 0.00034 -0.00074 -0.00103 0.00051 0.00648 46 4 C 1S -0.00312 0.00694 0.01295 -0.00056 0.00009 47 2S 0.00807 -0.01698 -0.03212 0.00486 -0.00284 48 2PX -0.01532 0.03965 0.05300 -0.01309 0.00944 49 2PY -0.00184 0.00545 0.01040 0.00431 0.00723 50 2PZ -0.00171 0.00612 0.01356 0.00377 -0.03870 51 3S 0.00355 -0.01731 -0.06518 -0.02791 0.01814 52 3PX -0.00827 0.02321 0.04467 0.00747 -0.01081 53 3PY -0.00376 0.00724 0.02430 0.00638 0.01525 54 3PZ -0.00054 0.00400 0.01846 0.00312 -0.02332 55 4XX -0.00158 0.00331 0.00805 -0.00401 0.00477 56 4YY 0.00117 -0.00222 -0.00467 0.00137 0.00311 57 4ZZ 0.00005 0.00021 0.00041 0.00110 -0.00834 58 4XY 0.00073 -0.00191 -0.00294 0.00151 0.00033 59 4XZ 0.00010 -0.00037 0.00152 0.00125 -0.01040 60 4YZ 0.00011 -0.00005 0.00034 0.00055 -0.00398 61 5 C 1S -0.00323 0.00592 0.00623 0.00650 -0.00562 62 2S 0.00580 -0.01250 -0.01530 -0.01319 0.01834 63 2PX -0.00853 0.01652 0.00873 0.03228 -0.00147 64 2PY -0.00351 0.00843 0.02534 -0.01534 -0.02652 65 2PZ 0.00307 -0.00419 -0.00375 -0.00494 -0.00477 66 3S 0.01567 -0.02470 -0.02019 -0.04172 0.00723 67 3PX -0.00531 0.00750 -0.01045 0.02385 0.03892 68 3PY -0.00237 0.00381 0.00806 -0.01453 -0.00436 69 3PZ 0.00334 -0.00503 -0.00958 -0.00276 -0.00817 70 4XX 0.00001 -0.00031 0.00090 -0.00205 -0.00017 71 4YY -0.00012 0.00027 -0.00110 0.00151 0.00126 72 4ZZ -0.00020 0.00012 -0.00042 0.00054 -0.00117 73 4XY 0.00007 -0.00054 -0.00064 0.00175 -0.00222 74 4XZ -0.00031 0.00062 0.00081 0.00055 -0.00016 75 4YZ -0.00023 0.00038 0.00046 0.00003 -0.00082 76 6 C 1S -0.00342 0.00873 0.00579 0.01435 0.00023 77 2S 0.00763 -0.01916 -0.01176 -0.03767 -0.00249 78 2PX -0.00762 0.02418 0.01416 0.02909 0.00765 79 2PY -0.01187 0.03047 0.00938 0.04024 0.00852 80 2PZ -0.00007 -0.00099 -0.00698 0.00571 -0.02426 81 3S 0.00649 -0.02469 -0.07731 -0.02185 0.03257 82 3PX -0.00617 0.01515 0.03012 0.02519 0.00661 83 3PY -0.00347 0.01356 0.02537 -0.00753 -0.01432 84 3PZ 0.00031 -0.00129 -0.00438 0.00206 -0.04311 85 4XX 0.00135 -0.00261 0.00042 -0.00511 -0.00085 86 4YY -0.00181 0.00416 0.00057 0.01029 0.00239 87 4ZZ -0.00012 0.00035 0.00015 -0.00027 -0.00079 88 4XY -0.00101 0.00188 0.00073 0.00637 -0.00050 89 4XZ -0.00030 0.00066 0.00014 0.00187 -0.00211 90 4YZ -0.00018 0.00047 0.00025 0.00126 -0.00256 91 7 H 1S 0.01219 -0.02570 0.02142 -0.04604 -0.00519 92 2S 0.01350 -0.02432 0.04933 -0.08760 -0.01469 93 8 H 1S -0.06026 0.11402 -0.23380 -0.12084 -0.04076 94 2S -0.01289 0.02512 -0.21647 -0.11012 -0.03573 95 9 H 1S 0.01331 -0.02852 -0.02533 0.03611 0.00419 96 2S 0.01552 -0.02877 -0.04059 0.07969 0.00808 97 10 H 1S -0.00026 0.00273 0.00654 0.00631 -0.05322 98 2S -0.00121 0.00415 0.01246 0.01286 -0.07788 99 11 H 1S -0.00143 0.00247 0.00444 0.00378 -0.00777 100 2S -0.00243 0.00411 0.01123 0.00753 -0.03130 101 12 H 1S -0.00825 0.01923 0.00130 0.03773 0.00727 102 2S -0.01144 0.02583 0.00371 0.07435 0.01539 103 13 H 1S -0.00639 0.01583 0.02041 -0.01738 0.02841 104 2S -0.00833 0.02029 0.03997 -0.02453 0.04718 105 14 H 1S -0.00061 -0.00048 -0.00200 0.00278 -0.00018 106 2S -0.00141 0.00191 0.00019 0.01170 -0.03285 21 22 23 24 25 21 3S 0.21736 22 3PX -0.02858 0.03994 23 3PY 0.00876 0.00088 0.05167 24 3PZ 0.00327 -0.00776 -0.01432 0.15737 25 4XX 0.00280 -0.00191 -0.00355 -0.00225 0.00132 26 4YY -0.00204 0.00040 0.00359 0.00135 -0.00071 27 4ZZ -0.01051 0.00143 0.00030 0.00075 -0.00002 28 4XY 0.00606 -0.00356 0.00021 -0.00071 0.00050 29 4XZ 0.00266 -0.00158 -0.00132 0.00698 0.00016 30 4YZ 0.00244 -0.00005 0.00117 -0.00356 0.00000 31 3 C 1S -0.00135 -0.00851 0.00856 0.00148 -0.00319 32 2S 0.02397 0.03060 -0.01890 0.00015 0.00558 33 2PX -0.07064 -0.02929 0.07640 -0.02368 0.00506 34 2PY 0.07894 0.03157 -0.00096 -0.02261 0.00958 35 2PZ 0.00132 -0.02030 -0.01927 0.20965 -0.00047 36 3S -0.00469 0.02518 -0.00666 -0.01725 0.00296 37 3PX -0.00816 -0.00372 0.03009 -0.01978 0.00134 38 3PY 0.02299 0.00786 0.00468 -0.02194 0.00183 39 3PZ 0.00196 -0.01441 -0.01559 0.14955 -0.00130 40 4XX 0.00640 -0.00211 -0.00302 0.00156 0.00069 41 4YY -0.00414 0.00012 0.00363 -0.00034 -0.00084 42 4ZZ -0.00258 -0.00121 0.00085 -0.00117 -0.00017 43 4XY -0.00664 -0.00200 0.00068 0.00034 0.00044 44 4XZ -0.00043 0.00011 0.00088 -0.00928 0.00027 45 4YZ -0.00074 -0.00041 0.00000 0.00420 -0.00008 46 4 C 1S 0.00241 0.00391 -0.00481 -0.00126 -0.00177 47 2S -0.01272 -0.01215 0.00632 0.00094 0.00368 48 2PX 0.02977 0.00987 -0.03815 0.00358 -0.01074 49 2PY -0.02899 -0.01273 0.00340 0.00551 -0.00368 50 2PZ -0.02039 -0.00659 -0.00508 -0.04352 -0.00265 51 3S -0.00576 -0.02196 -0.00021 0.01885 0.00611 52 3PX 0.01024 0.00654 -0.01323 -0.00856 -0.00569 53 3PY -0.00753 -0.00089 0.00392 0.00936 -0.00212 54 3PZ -0.00979 0.00135 -0.00323 -0.02404 -0.00153 55 4XX 0.00338 0.00230 -0.00126 0.00357 0.00025 56 4YY -0.00237 -0.00123 0.00002 0.00269 -0.00020 57 4ZZ -0.00059 -0.00019 0.00022 -0.00688 -0.00024 58 4XY -0.00058 -0.00036 0.00232 0.00036 0.00032 59 4XZ -0.00146 0.00042 0.00152 -0.00757 0.00026 60 4YZ 0.00044 0.00055 -0.00015 -0.00267 0.00007 61 5 C 1S 0.01625 0.00585 0.00551 -0.00437 -0.00021 62 2S -0.02530 -0.00986 -0.00837 0.01387 0.00007 63 2PX 0.06699 0.01636 0.02695 -0.00105 -0.00095 64 2PY 0.01199 0.00982 -0.01483 -0.02341 0.00133 65 2PZ -0.02932 -0.00983 -0.01312 0.00249 0.00037 66 3S -0.05045 -0.01299 -0.02137 0.00866 0.00059 67 3PX 0.03750 0.00516 0.01491 0.02664 -0.00094 68 3PY 0.00386 0.00138 -0.00782 -0.00567 0.00148 69 3PZ -0.01886 -0.00754 -0.00652 -0.00241 0.00008 70 4XX -0.00015 0.00127 -0.00182 0.00036 0.00005 71 4YY 0.00024 -0.00129 0.00108 0.00138 0.00007 72 4ZZ 0.00176 0.00041 0.00101 -0.00182 -0.00007 73 4XY 0.00150 0.00093 0.00185 -0.00151 0.00031 74 4XZ 0.00064 -0.00008 0.00007 0.00050 -0.00008 75 4YZ 0.00152 0.00060 0.00007 -0.00055 0.00009 76 6 C 1S -0.00020 -0.00647 0.00592 -0.00228 -0.00020 77 2S -0.00607 0.01063 -0.01667 0.00375 0.00087 78 2PX -0.03172 -0.03691 -0.00137 -0.00429 -0.00132 79 2PY 0.04678 -0.02923 0.04387 0.00471 -0.00096 80 2PZ 0.02351 0.01046 0.01127 -0.03395 0.00141 81 3S 0.00395 -0.00582 -0.01089 0.02887 0.00069 82 3PX -0.00203 -0.00390 0.00299 -0.00118 -0.00160 83 3PY 0.00973 -0.00583 0.00571 -0.00927 -0.00006 84 3PZ 0.01257 0.00801 0.00683 -0.04233 0.00142 85 4XX -0.00417 0.00068 -0.00277 -0.00029 0.00016 86 4YY 0.00515 -0.00129 0.00496 0.00115 -0.00035 87 4ZZ -0.00008 -0.00053 0.00006 -0.00084 0.00002 88 4XY 0.00439 0.00213 0.00218 -0.00061 -0.00024 89 4XZ 0.00016 -0.00033 0.00064 -0.00066 -0.00005 90 4YZ 0.00017 -0.00030 0.00064 -0.00146 -0.00004 91 7 H 1S -0.06653 -0.00552 -0.01937 -0.00575 0.00083 92 2S -0.06811 -0.00346 -0.03277 -0.01100 0.00235 93 8 H 1S 0.10896 -0.07108 -0.03556 -0.01230 0.01057 94 2S 0.04449 -0.05204 -0.02953 -0.00851 0.01016 95 9 H 1S -0.04136 -0.00429 0.00465 0.00052 -0.00535 96 2S -0.03599 -0.00937 0.01680 0.00171 -0.00749 97 10 H 1S -0.01284 -0.00511 -0.00143 -0.04802 -0.00124 98 2S -0.00763 0.00010 0.00341 -0.06672 -0.00173 99 11 H 1S 0.01946 0.00735 0.00253 -0.00311 0.00081 100 2S 0.02354 0.01237 0.00596 -0.01807 0.00152 101 12 H 1S 0.03658 -0.01368 0.03130 0.00400 -0.00119 102 2S 0.04027 -0.01360 0.04315 0.00719 -0.00241 103 13 H 1S 0.02577 0.00796 -0.02200 0.02343 -0.00206 104 2S 0.02489 0.01330 -0.02578 0.03402 -0.00259 105 14 H 1S 0.01589 0.00522 0.00895 -0.00627 -0.00027 106 2S 0.01806 0.00668 0.01319 -0.03187 -0.00029 26 27 28 29 30 26 4YY 0.00129 27 4ZZ 0.00025 0.00088 28 4XY -0.00015 -0.00016 0.00134 29 4XZ -0.00008 -0.00011 0.00026 0.00045 30 4YZ -0.00001 -0.00003 0.00013 -0.00023 0.00063 31 3 C 1S 0.00087 0.00220 0.00491 -0.00001 0.00039 32 2S -0.00314 -0.00471 -0.00947 0.00010 -0.00095 33 2PX 0.00209 0.00537 0.00966 0.00019 0.00140 34 2PY -0.01417 -0.00409 0.00127 0.00049 -0.00016 35 2PZ 0.00058 0.00050 0.00096 0.01131 -0.00827 36 3S -0.00202 -0.00328 -0.01131 -0.00128 -0.00181 37 3PX 0.00116 0.00110 0.00340 -0.00048 0.00101 38 3PY -0.00410 -0.00136 -0.00027 -0.00074 -0.00008 39 3PZ 0.00137 0.00001 0.00009 0.00786 -0.00677 40 4XX -0.00066 -0.00025 0.00061 0.00027 -0.00005 41 4YY 0.00101 0.00012 -0.00044 -0.00022 0.00007 42 4ZZ 0.00008 0.00031 0.00042 -0.00003 0.00007 43 4XY -0.00007 0.00035 0.00043 0.00010 -0.00010 44 4XZ -0.00017 -0.00003 0.00010 -0.00032 0.00019 45 4YZ 0.00012 0.00005 -0.00006 0.00021 -0.00004 46 4 C 1S 0.00119 -0.00015 -0.00086 -0.00044 0.00045 47 2S -0.00205 0.00032 0.00179 0.00098 -0.00102 48 2PX 0.00546 0.00005 -0.00340 -0.00245 0.00071 49 2PY 0.00292 -0.00037 -0.00209 -0.00052 -0.00097 50 2PZ 0.00143 0.00087 -0.00098 0.00052 0.00032 51 3S -0.00417 0.00040 0.00382 0.00247 -0.00149 52 3PX 0.00317 -0.00045 -0.00308 -0.00164 -0.00084 53 3PY 0.00128 -0.00026 -0.00186 -0.00012 -0.00035 54 3PZ 0.00088 0.00026 -0.00077 -0.00004 0.00006 55 4XX -0.00035 -0.00019 -0.00024 0.00013 -0.00015 56 4YY 0.00035 0.00006 -0.00002 0.00003 -0.00008 57 4ZZ 0.00009 0.00009 -0.00002 -0.00023 0.00023 58 4XY 0.00001 -0.00001 0.00002 0.00016 -0.00012 59 4XZ -0.00015 -0.00003 -0.00003 -0.00029 0.00021 60 4YZ -0.00004 0.00000 0.00001 -0.00015 0.00014 61 5 C 1S -0.00011 -0.00043 0.00010 -0.00001 0.00021 62 2S 0.00027 0.00045 -0.00043 0.00012 -0.00048 63 2PX 0.00122 -0.00054 0.00071 0.00084 0.00005 64 2PY -0.00232 0.00020 -0.00070 -0.00016 0.00046 65 2PZ 0.00042 -0.00036 -0.00061 0.00056 -0.00148 66 3S 0.00054 0.00064 -0.00157 -0.00004 -0.00155 67 3PX 0.00118 -0.00013 0.00124 0.00161 -0.00002 68 3PY -0.00193 0.00018 -0.00043 0.00024 0.00035 69 3PZ 0.00053 -0.00008 -0.00050 0.00004 -0.00078 70 4XX 0.00008 -0.00007 0.00019 0.00011 -0.00020 71 4YY -0.00008 -0.00002 -0.00008 0.00004 -0.00015 72 4ZZ -0.00002 0.00011 0.00003 -0.00010 0.00037 73 4XY -0.00012 -0.00003 0.00019 0.00005 0.00006 74 4XZ 0.00012 -0.00009 -0.00011 0.00009 -0.00042 75 4YZ -0.00012 0.00000 0.00002 -0.00008 0.00019 76 6 C 1S -0.00075 0.00008 -0.00188 -0.00038 0.00004 77 2S 0.00134 -0.00011 0.00392 0.00070 -0.00019 78 2PX -0.00398 0.00093 -0.00624 -0.00216 0.00170 79 2PY -0.00316 0.00017 -0.00582 -0.00039 -0.00151 80 2PZ -0.00304 0.00213 0.00214 -0.00313 0.01308 81 3S 0.00177 0.00062 0.00646 0.00203 0.00032 82 3PX -0.00092 0.00020 -0.00275 -0.00117 0.00141 83 3PY -0.00152 -0.00030 -0.00297 -0.00059 -0.00120 84 3PZ -0.00249 0.00148 0.00165 -0.00307 0.00975 85 4XX 0.00008 0.00004 -0.00016 0.00000 -0.00011 86 4YY 0.00009 -0.00010 -0.00009 -0.00002 0.00008 87 4ZZ -0.00015 0.00005 -0.00016 -0.00006 0.00006 88 4XY 0.00039 -0.00013 0.00028 0.00002 0.00011 89 4XZ 0.00015 -0.00013 -0.00003 0.00006 -0.00047 90 4YZ 0.00005 -0.00006 -0.00005 -0.00006 -0.00020 91 7 H 1S 0.00147 0.00084 -0.00773 -0.00165 0.00076 92 2S -0.00236 0.00114 -0.00795 -0.00177 0.00001 93 8 H 1S -0.00504 -0.00570 0.01269 0.00381 0.00136 94 2S -0.00451 -0.00198 0.01220 0.00329 0.00083 95 9 H 1S 0.00875 0.00072 -0.00516 -0.00135 0.00041 96 2S 0.00943 0.00122 -0.00318 -0.00142 0.00057 97 10 H 1S 0.00043 0.00069 -0.00028 -0.00065 0.00097 98 2S 0.00056 0.00081 -0.00051 -0.00222 0.00307 99 11 H 1S -0.00003 -0.00036 0.00042 0.00078 -0.00103 100 2S -0.00045 -0.00075 0.00109 0.00035 -0.00125 101 12 H 1S -0.00086 -0.00009 -0.00168 -0.00022 0.00005 102 2S 0.00015 -0.00030 -0.00204 -0.00029 0.00020 103 13 H 1S 0.00012 -0.00017 -0.00048 -0.00037 -0.00011 104 2S 0.00004 -0.00021 -0.00118 -0.00009 0.00039 105 14 H 1S -0.00026 0.00061 0.00047 -0.00067 0.00217 106 2S -0.00048 0.00076 0.00064 -0.00178 0.00403 31 32 33 34 35 31 3 C 1S 2.05313 32 2S -0.06409 0.32777 33 2PX 0.00430 -0.00281 0.41172 34 2PY 0.00009 0.00464 -0.01376 0.41497 35 2PZ 0.00048 0.00197 0.00968 0.00841 0.33537 36 3S -0.16576 0.26498 -0.01310 -0.00064 -0.01553 37 3PX -0.00465 0.01233 0.13751 -0.00682 -0.01664 38 3PY 0.00397 -0.01899 -0.01665 0.13220 -0.01652 39 3PZ 0.00022 -0.00076 -0.01350 -0.01467 0.23472 40 4XX -0.01632 -0.00455 0.00067 0.01249 0.00392 41 4YY -0.02057 0.00309 0.00098 -0.02052 -0.00368 42 4ZZ -0.01143 -0.01566 0.00143 0.00059 -0.00061 43 4XY 0.00033 -0.00101 0.01511 -0.00183 0.00264 44 4XZ -0.00080 0.00160 0.00404 0.00285 -0.00993 45 4YZ -0.00115 0.00234 0.00122 -0.00333 0.00617 46 4 C 1S 0.01221 -0.02327 -0.05466 -0.03102 -0.01533 47 2S -0.02211 0.03842 0.11187 0.05945 0.03008 48 2PX 0.06186 -0.12891 -0.23806 -0.12413 -0.05894 49 2PY 0.03123 -0.06705 -0.12849 -0.05790 -0.01739 50 2PZ 0.01575 -0.03598 -0.06584 -0.03735 0.02127 51 3S -0.00351 0.01922 0.12235 0.09017 0.06168 52 3PX 0.01683 -0.04543 -0.11636 -0.05906 -0.03345 53 3PY 0.00646 -0.01669 -0.06469 -0.02153 -0.00187 54 3PZ 0.00376 -0.01163 -0.03640 -0.01681 0.00352 55 4XX -0.00476 0.00855 -0.00027 0.00905 0.00418 56 4YY 0.00012 -0.00120 -0.00038 -0.00963 0.00067 57 4ZZ 0.00237 -0.00540 -0.00515 -0.00313 -0.00622 58 4XY -0.00460 0.00878 0.01002 -0.00131 0.00389 59 4XZ -0.00199 0.00363 0.00393 0.00292 -0.00848 60 4YZ -0.00111 0.00209 0.00326 0.00049 -0.00451 61 5 C 1S -0.00223 0.00477 0.00629 0.00839 -0.00179 62 2S 0.00524 -0.01255 -0.01582 -0.02148 0.00827 63 2PX -0.00543 0.01384 0.01925 0.00873 0.00800 64 2PY -0.01137 0.02859 0.02525 0.03580 0.00247 65 2PZ -0.00064 0.00217 -0.00292 -0.00504 0.00302 66 3S 0.00176 -0.00521 -0.02945 -0.04226 0.00725 67 3PX -0.00091 0.00218 0.01752 -0.00749 0.03613 68 3PY -0.00802 0.01687 0.02037 0.03258 0.01053 69 3PZ -0.00109 0.00005 -0.00087 -0.01524 -0.00391 70 4XX -0.00031 0.00084 0.00008 0.00034 0.00224 71 4YY -0.00063 0.00112 0.00329 0.00230 0.00137 72 4ZZ 0.00050 -0.00126 -0.00095 -0.00174 -0.00266 73 4XY -0.00163 0.00368 0.00784 0.00525 -0.00002 74 4XZ -0.00019 0.00054 -0.00088 -0.00020 0.00331 75 4YZ -0.00056 0.00134 0.00213 0.00168 -0.00282 76 6 C 1S -0.00299 0.00560 0.00078 0.00777 -0.00182 77 2S 0.00560 -0.01023 -0.00425 -0.01543 0.00306 78 2PX 0.00078 -0.00425 -0.02386 -0.00017 -0.02713 79 2PY -0.00777 0.01543 0.00017 0.02183 0.01045 80 2PZ 0.00182 -0.00306 0.02713 0.01045 -0.12467 81 3S 0.01823 -0.03409 0.03212 -0.05497 0.03104 82 3PX 0.00022 -0.00105 -0.01907 0.00876 -0.01825 83 3PY -0.00691 0.01377 -0.02561 0.01458 -0.00747 84 3PZ 0.00146 -0.00240 0.02180 0.01042 -0.11228 85 4XX -0.00036 0.00114 -0.00039 0.00087 0.00093 86 4YY 0.00020 -0.00073 0.00104 -0.00047 -0.00014 87 4ZZ -0.00016 0.00026 -0.00041 0.00020 -0.00113 88 4XY 0.00017 -0.00025 0.00259 -0.00041 -0.00044 89 4XZ -0.00014 0.00032 0.00029 -0.00010 0.00205 90 4YZ 0.00002 -0.00015 -0.00013 -0.00014 -0.00085 91 7 H 1S -0.00777 0.01764 -0.02472 0.01921 -0.01137 92 2S -0.01286 0.02767 -0.05243 0.04469 -0.01792 93 8 H 1S 0.01347 -0.02786 0.04295 -0.00577 0.00633 94 2S 0.01784 -0.03186 0.09839 -0.00530 0.01382 95 9 H 1S -0.06055 0.11521 0.00269 -0.26311 -0.02968 96 2S -0.01403 0.02925 -0.00747 -0.23786 -0.02770 97 10 H 1S 0.00788 -0.02238 -0.02390 -0.01105 -0.01334 98 2S 0.01329 -0.02883 -0.03732 -0.02392 -0.06124 99 11 H 1S -0.00795 0.01945 0.02636 0.01782 0.01345 100 2S -0.01033 0.02618 0.04133 0.03839 -0.00062 101 12 H 1S -0.00078 0.00090 0.00309 0.00271 -0.00153 102 2S -0.00019 -0.00139 0.01250 0.00026 0.00168 103 13 H 1S 0.00852 -0.01904 -0.03485 0.00198 -0.00408 104 2S 0.01046 -0.02028 -0.06580 0.00120 0.00348 105 14 H 1S 0.00241 -0.00619 -0.00207 -0.00547 -0.01334 106 2S 0.00283 -0.00767 0.00241 -0.00561 -0.05026 36 37 38 39 40 36 3S 0.24458 37 3PX 0.00580 0.05309 38 3PY -0.00848 -0.00658 0.04866 39 3PZ -0.00949 -0.01767 -0.01653 0.16998 40 4XX -0.00511 -0.00031 0.00359 0.00213 0.00136 41 4YY 0.00498 0.00087 -0.00604 -0.00128 -0.00102 42 4ZZ -0.01153 -0.00017 0.00113 -0.00076 0.00031 43 4XY -0.00153 0.00385 -0.00137 0.00123 0.00010 44 4XZ 0.00220 0.00181 0.00159 -0.00784 -0.00003 45 4YZ 0.00146 0.00008 -0.00163 0.00404 -0.00012 46 4 C 1S 0.00441 -0.00497 -0.00340 -0.00422 -0.00456 47 2S 0.01057 0.02098 0.01584 0.01117 0.00744 48 2PX -0.11143 -0.07624 -0.02075 -0.01866 0.00281 49 2PY -0.03695 -0.06067 -0.00825 0.00401 -0.00845 50 2PZ -0.01167 -0.02814 0.00128 -0.00353 -0.00408 51 3S -0.01029 0.01936 0.02170 0.03076 0.00937 52 3PX -0.03076 -0.03663 -0.00635 -0.00991 0.00038 53 3PY -0.00531 -0.02813 -0.00346 0.00574 -0.00413 54 3PZ -0.00163 -0.01346 0.00110 -0.00522 -0.00198 55 4XX 0.00620 0.00080 0.00186 0.00293 0.00045 56 4YY -0.00041 -0.00008 -0.00318 0.00184 -0.00040 57 4ZZ -0.00361 -0.00212 0.00021 -0.00543 -0.00020 58 4XY 0.00835 0.00392 -0.00164 0.00218 -0.00046 59 4XZ 0.00426 0.00164 0.00133 -0.00682 -0.00034 60 4YZ 0.00158 0.00211 0.00031 -0.00332 0.00022 61 5 C 1S 0.00076 0.00546 0.00203 -0.00375 0.00045 62 2S -0.00607 -0.01155 -0.00637 0.01111 -0.00121 63 2PX 0.01862 0.02884 -0.00873 0.00729 -0.00007 64 2PY 0.03788 0.03091 0.01424 -0.00973 0.00326 65 2PZ 0.01916 0.00585 0.00781 0.00950 0.00012 66 3S 0.00759 -0.01880 -0.01082 0.01320 -0.00216 67 3PX -0.00219 0.01523 -0.01167 0.02593 0.00001 68 3PY 0.01999 0.01402 0.01087 -0.00035 0.00235 69 3PZ 0.01061 0.00197 0.00059 0.00179 -0.00039 70 4XX 0.00023 0.00134 -0.00010 0.00185 0.00016 71 4YY 0.00126 0.00032 0.00096 0.00139 0.00024 72 4ZZ -0.00179 -0.00052 -0.00104 -0.00302 -0.00018 73 4XY 0.00332 0.00386 0.00076 -0.00070 -0.00005 74 4XZ 0.00222 0.00029 0.00030 0.00332 0.00004 75 4YZ 0.00113 0.00192 0.00025 -0.00209 0.00011 76 6 C 1S 0.01823 0.00022 0.00691 -0.00146 -0.00036 77 2S -0.03409 -0.00105 -0.01377 0.00240 0.00114 78 2PX 0.03212 -0.01907 0.02561 -0.02180 -0.00039 79 2PY 0.05497 -0.00876 0.01458 0.01042 -0.00087 80 2PZ -0.03104 0.01825 -0.00747 -0.11228 -0.00093 81 3S -0.06256 0.00913 -0.02914 0.02139 0.00173 82 3PX 0.00913 -0.00654 0.01169 -0.01433 0.00002 83 3PY 0.02914 -0.01169 0.00946 -0.00237 -0.00017 84 3PZ -0.02139 0.01433 -0.00237 -0.09737 -0.00070 85 4XX 0.00173 0.00002 0.00017 0.00070 0.00015 86 4YY 0.00020 0.00010 0.00029 0.00016 -0.00029 87 4ZZ 0.00109 -0.00026 0.00045 -0.00099 -0.00001 88 4XY -0.00178 0.00239 -0.00087 -0.00047 -0.00004 89 4XZ 0.00189 0.00039 0.00058 0.00257 -0.00003 90 4YZ 0.00071 -0.00019 0.00040 -0.00006 -0.00004 91 7 H 1S 0.04372 -0.02445 0.01099 -0.01063 0.00032 92 2S 0.05216 -0.03376 0.02155 -0.01495 0.00121 93 8 H 1S -0.05372 0.01137 -0.01056 0.00106 0.00898 94 2S -0.05766 0.02869 -0.01473 0.00307 0.00730 95 9 H 1S 0.10219 0.00869 -0.08810 -0.00770 -0.01095 96 2S 0.03258 0.00147 -0.07245 -0.00591 -0.01006 97 10 H 1S -0.01472 -0.01627 0.00666 -0.02410 -0.00007 98 2S -0.01679 -0.01494 0.00260 -0.05666 -0.00247 99 11 H 1S 0.02904 0.02797 0.00202 0.01084 0.00094 100 2S 0.03176 0.03429 0.00881 -0.00008 0.00149 101 12 H 1S 0.01401 -0.00339 0.00231 0.00015 -0.00104 102 2S 0.01503 0.00078 0.00335 0.00295 -0.00223 103 13 H 1S -0.03761 -0.00958 0.00195 0.00470 0.00844 104 2S -0.03479 -0.01688 0.00085 0.00991 0.00622 105 14 H 1S -0.01551 -0.00458 -0.00868 -0.01588 -0.00101 106 2S -0.01634 -0.00049 -0.00609 -0.04633 -0.00148 41 42 43 44 45 41 4YY 0.00182 42 4ZZ -0.00011 0.00093 43 4XY 0.00001 0.00009 0.00094 44 4XZ -0.00012 0.00008 0.00010 0.00074 45 4YZ 0.00018 -0.00010 0.00009 -0.00015 0.00022 46 4 C 1S 0.00097 0.00098 -0.00431 -0.00163 -0.00073 47 2S -0.00240 -0.00239 0.00825 0.00292 0.00133 48 2PX 0.00209 0.00379 -0.01027 -0.00390 -0.00214 49 2PY 0.01048 0.00142 0.00208 -0.00254 0.00036 50 2PZ 0.00026 0.00555 -0.00283 0.00927 0.00291 51 3S -0.00555 -0.00133 0.00941 0.00201 0.00141 52 3PX 0.00213 0.00105 -0.00513 -0.00116 -0.00122 53 3PY 0.00490 0.00001 0.00025 -0.00156 0.00042 54 3PZ 0.00029 0.00227 -0.00175 0.00441 0.00116 55 4XX -0.00058 -0.00044 -0.00028 -0.00029 -0.00004 56 4YY 0.00069 -0.00009 0.00016 -0.00042 0.00003 57 4ZZ 0.00002 0.00050 -0.00026 0.00073 0.00000 58 4XY 0.00028 -0.00026 0.00039 0.00017 0.00020 59 4XZ 0.00011 -0.00002 0.00013 0.00059 -0.00008 60 4YZ -0.00016 -0.00010 -0.00009 0.00013 -0.00009 61 5 C 1S -0.00127 -0.00001 -0.00105 0.00071 -0.00016 62 2S 0.00281 -0.00027 0.00217 -0.00173 0.00015 63 2PX -0.00100 0.00035 -0.00131 0.00049 0.00033 64 2PY -0.00832 0.00108 -0.00634 0.00347 -0.00050 65 2PZ 0.00225 -0.00156 0.00174 -0.00085 0.00062 66 3S 0.00329 -0.00047 0.00241 -0.00154 0.00000 67 3PX 0.00008 0.00009 -0.00025 -0.00146 0.00095 68 3PY -0.00476 0.00042 -0.00212 0.00165 0.00002 69 3PZ 0.00170 -0.00069 0.00101 -0.00031 0.00020 70 4XX -0.00025 -0.00003 -0.00019 -0.00001 -0.00002 71 4YY 0.00006 -0.00018 0.00033 -0.00014 0.00001 72 4ZZ -0.00004 0.00025 -0.00017 0.00026 0.00004 73 4XY -0.00016 -0.00007 0.00023 0.00020 0.00003 74 4XZ -0.00002 -0.00005 -0.00005 -0.00004 -0.00003 75 4YZ -0.00020 -0.00007 -0.00018 -0.00009 -0.00008 76 6 C 1S 0.00020 -0.00016 -0.00017 0.00014 0.00002 77 2S -0.00073 0.00026 0.00025 -0.00032 -0.00015 78 2PX 0.00104 -0.00041 -0.00259 -0.00029 -0.00013 79 2PY 0.00047 -0.00020 -0.00041 -0.00010 0.00014 80 2PZ 0.00014 0.00113 -0.00044 0.00205 0.00085 81 3S 0.00020 0.00109 0.00178 -0.00189 0.00071 82 3PX 0.00010 -0.00026 -0.00239 -0.00039 -0.00019 83 3PY -0.00029 -0.00045 -0.00087 0.00058 -0.00040 84 3PZ -0.00016 0.00099 -0.00047 0.00257 0.00006 85 4XX -0.00029 -0.00001 0.00004 0.00003 -0.00004 86 4YY 0.00050 -0.00005 -0.00003 -0.00012 0.00006 87 4ZZ -0.00005 0.00003 -0.00004 0.00007 -0.00001 88 4XY 0.00003 0.00004 -0.00020 0.00007 0.00000 89 4XZ 0.00012 -0.00007 0.00007 0.00002 -0.00006 90 4YZ 0.00006 -0.00001 0.00000 0.00006 -0.00009 91 7 H 1S -0.00239 -0.00014 0.00080 0.00034 -0.00032 92 2S -0.00387 -0.00066 0.00008 0.00060 -0.00073 93 8 H 1S -0.00619 0.00104 0.00380 0.00158 -0.00051 94 2S -0.00587 0.00177 0.00657 0.00156 -0.00022 95 9 H 1S 0.01635 -0.00588 0.00028 -0.00070 0.00269 96 2S 0.01521 -0.00220 -0.00014 -0.00118 0.00200 97 10 H 1S -0.00049 0.00336 -0.00020 0.00779 0.00156 98 2S 0.00060 0.00378 -0.00200 0.00756 0.00057 99 11 H 1S -0.00207 -0.00036 -0.00085 0.00056 0.00007 100 2S -0.00311 -0.00055 -0.00082 0.00158 -0.00051 101 12 H 1S 0.00152 -0.00001 -0.00020 -0.00033 0.00022 102 2S 0.00311 -0.00011 -0.00009 -0.00063 0.00044 103 13 H 1S -0.00409 -0.00106 -0.00263 -0.00334 -0.00137 104 2S -0.00375 -0.00077 -0.00461 -0.00442 -0.00117 105 14 H 1S -0.00045 0.00142 -0.00071 0.00099 -0.00012 106 2S -0.00039 0.00197 -0.00124 0.00303 -0.00023 46 47 48 49 50 46 4 C 1S 2.05057 47 2S -0.05344 0.30585 48 2PX -0.00246 0.00256 0.39556 49 2PY 0.00077 0.00211 -0.00743 0.38813 50 2PZ -0.00108 -0.00031 -0.00385 0.00493 0.40177 51 3S -0.18477 0.28063 -0.03118 -0.00019 -0.00988 52 3PX -0.00062 0.00741 0.18240 0.00491 0.00583 53 3PY 0.00049 -0.00215 -0.00270 0.16843 -0.00042 54 3PZ 0.00006 0.00074 0.00632 -0.00228 0.18339 55 4XX -0.01692 -0.00270 -0.00125 -0.01342 -0.01048 56 4YY -0.01551 -0.00532 0.00019 0.01088 -0.00961 57 4ZZ -0.01777 -0.00063 0.00535 -0.00067 0.02332 58 4XY 0.00145 -0.00293 -0.01749 0.00170 0.00303 59 4XZ 0.00048 -0.00120 -0.00993 0.00256 0.00724 60 4YZ -0.00039 0.00101 0.00317 -0.00988 -0.00315 61 5 C 1S 0.01061 -0.01956 0.00319 -0.06108 0.02042 62 2S -0.01956 0.03182 -0.00548 0.12517 -0.04377 63 2PX 0.00319 -0.00548 0.01060 -0.00320 0.00001 64 2PY 0.06108 -0.12517 0.00320 -0.28925 0.09449 65 2PZ -0.02042 0.04377 -0.00001 0.09449 -0.02771 66 3S 0.00428 0.00839 -0.01277 0.13079 -0.03439 67 3PX 0.00179 -0.00374 0.00105 0.00009 -0.01367 68 3PY 0.01381 -0.03865 -0.01098 -0.13132 0.04406 69 3PZ -0.00541 0.01632 0.00106 0.04873 -0.01342 70 4XX 0.00213 -0.00481 0.00088 -0.00874 0.00055 71 4YY -0.00594 0.01055 0.00067 0.00461 -0.00754 72 4ZZ 0.00144 -0.00369 0.00001 -0.00346 0.00954 73 4XY 0.00018 -0.00024 -0.01091 0.00041 -0.00018 74 4XZ -0.00013 0.00040 0.00159 0.00050 -0.00050 75 4YZ 0.00299 -0.00560 -0.00010 -0.00758 -0.00662 76 6 C 1S -0.00223 0.00524 -0.00543 0.01137 0.00064 77 2S 0.00477 -0.01255 0.01384 -0.02859 -0.00217 78 2PX 0.00629 -0.01582 0.01925 -0.02525 0.00292 79 2PY -0.00839 0.02148 -0.00873 0.03580 -0.00504 80 2PZ 0.00179 -0.00827 -0.00800 0.00247 0.00302 81 3S 0.00076 -0.00607 0.01862 -0.03788 -0.01916 82 3PX 0.00546 -0.01155 0.02884 -0.03091 -0.00585 83 3PY -0.00203 0.00637 0.00873 0.01424 0.00781 84 3PZ 0.00375 -0.01111 -0.00729 -0.00973 0.00950 85 4XX 0.00045 -0.00121 -0.00007 -0.00326 -0.00012 86 4YY -0.00127 0.00281 -0.00100 0.00832 -0.00225 87 4ZZ -0.00001 -0.00027 0.00035 -0.00108 0.00156 88 4XY 0.00105 -0.00217 0.00131 -0.00634 0.00174 89 4XZ -0.00071 0.00173 -0.00049 0.00347 -0.00085 90 4YZ -0.00016 0.00015 0.00033 0.00050 -0.00062 91 7 H 1S -0.00130 0.00281 -0.00357 0.00112 -0.00040 92 2S -0.00079 0.00228 -0.00012 0.00155 0.00001 93 8 H 1S -0.00789 0.01661 -0.03641 -0.01671 -0.00860 94 2S -0.01096 0.02277 -0.07313 -0.02752 -0.01977 95 9 H 1S 0.01202 -0.02528 0.03107 0.03851 0.01158 96 2S 0.01433 -0.02648 0.06115 0.07330 0.02266 97 10 H 1S -0.05145 0.09940 0.03597 -0.00301 0.26272 98 2S -0.00471 0.01826 0.02820 -0.00218 0.23388 99 11 H 1S 0.00854 -0.01914 -0.01390 -0.03183 -0.00469 100 2S 0.00994 -0.02050 -0.02658 -0.06397 -0.00491 101 12 H 1S -0.00571 0.01303 -0.00223 0.03252 -0.00758 102 2S -0.00739 0.01756 -0.01259 0.05582 -0.01176 103 13 H 1S -0.05326 0.10300 0.20350 -0.13029 -0.11588 104 2S -0.00730 0.02274 0.17896 -0.12030 -0.10761 105 14 H 1S 0.00783 -0.02115 -0.00457 -0.01844 0.03023 106 2S 0.01042 -0.02381 -0.00250 -0.03600 0.06879 51 52 53 54 55 51 3S 0.28464 52 3PX -0.01364 0.09149 53 3PY -0.00276 0.00265 0.07637 54 3PZ -0.00737 0.00748 -0.00246 0.08499 55 4XX -0.00073 -0.00069 -0.00512 -0.00453 0.00125 56 4YY -0.00468 0.00010 0.00437 -0.00446 -0.00007 57 4ZZ -0.00041 0.00264 -0.00063 0.01073 -0.00061 58 4XY -0.00201 -0.00778 0.00115 0.00097 -0.00005 59 4XZ -0.00148 -0.00403 0.00089 0.00330 -0.00032 60 4YZ 0.00033 0.00156 -0.00414 -0.00123 0.00040 61 5 C 1S 0.00428 0.00179 -0.01381 0.00541 0.00213 62 2S 0.00839 -0.00374 0.03865 -0.01632 -0.00481 63 2PX -0.01277 0.00105 0.01098 -0.00106 0.00088 64 2PY -0.13079 -0.00009 -0.13132 0.04873 0.00874 65 2PZ 0.03439 0.01367 0.04406 -0.01342 -0.00055 66 3S -0.01401 -0.00373 0.03870 -0.01169 -0.00509 67 3PX -0.00373 -0.00506 0.00687 -0.00776 0.00070 68 3PY -0.03870 -0.00687 -0.05972 0.02182 0.00406 69 3PZ 0.01169 0.00776 0.02182 -0.00667 -0.00071 70 4XX -0.00509 0.00070 -0.00406 0.00071 0.00044 71 4YY 0.01087 0.00108 0.00258 -0.00381 0.00007 72 4ZZ -0.00360 -0.00133 -0.00157 0.00427 -0.00030 73 4XY -0.00032 -0.00530 0.00037 -0.00011 0.00005 74 4XZ -0.00020 0.00197 0.00030 -0.00007 0.00012 75 4YZ -0.00557 -0.00064 -0.00320 -0.00296 0.00045 76 6 C 1S 0.00176 -0.00091 0.00802 0.00109 -0.00031 77 2S -0.00521 0.00218 -0.01687 -0.00005 0.00084 78 2PX -0.02945 0.01752 -0.02037 0.00087 0.00008 79 2PY 0.04226 0.00749 0.03258 -0.01524 -0.00034 80 2PZ -0.00725 -0.03613 0.01053 -0.00391 -0.00224 81 3S 0.00759 -0.00219 -0.01999 -0.01061 0.00023 82 3PX -0.01880 0.01523 -0.01402 -0.00197 0.00134 83 3PY 0.01082 0.01167 0.01087 0.00059 0.00010 84 3PZ -0.01320 -0.02593 -0.00035 0.00179 -0.00185 85 4XX -0.00216 0.00001 -0.00235 0.00039 0.00016 86 4YY 0.00329 0.00008 0.00476 -0.00170 -0.00025 87 4ZZ -0.00047 0.00009 -0.00042 0.00069 -0.00003 88 4XY -0.00241 0.00025 -0.00212 0.00101 0.00019 89 4XZ 0.00154 0.00146 0.00165 -0.00031 0.00001 90 4YZ 0.00000 0.00095 -0.00002 -0.00020 -0.00002 91 7 H 1S 0.00727 0.00118 -0.00359 -0.00255 0.00054 92 2S 0.00706 0.00429 -0.00347 -0.00141 0.00128 93 8 H 1S 0.04592 -0.03091 -0.01899 -0.01016 -0.00182 94 2S 0.05237 -0.04998 -0.02372 -0.01479 -0.00155 95 9 H 1S -0.05736 0.02337 0.01996 0.00749 -0.00364 96 2S -0.05471 0.03589 0.03311 0.01157 -0.00593 97 10 H 1S 0.08230 0.02282 -0.00460 0.12137 -0.00790 98 2S 0.00454 0.01441 -0.00363 0.10778 -0.00760 99 11 H 1S -0.03409 -0.00461 -0.01481 0.00073 0.00217 100 2S -0.02874 -0.00835 -0.02610 0.00046 0.00363 101 12 H 1S 0.02706 0.00317 0.02475 -0.01167 -0.00084 102 2S 0.02651 -0.00052 0.03564 -0.01294 -0.00166 103 13 H 1S 0.08508 0.09098 -0.05637 -0.04696 0.00669 104 2S 0.01132 0.07653 -0.05067 -0.04379 0.00717 105 14 H 1S -0.02490 -0.01426 -0.01404 0.01516 -0.00219 106 2S -0.02503 -0.01357 -0.01761 0.03147 -0.00271 56 57 58 59 60 56 4YY 0.00120 57 4ZZ -0.00060 0.00192 58 4XY 0.00015 -0.00012 0.00130 59 4XZ -0.00018 0.00048 0.00044 0.00072 60 4YZ -0.00017 -0.00020 -0.00022 -0.00006 0.00058 61 5 C 1S -0.00594 0.00144 -0.00018 0.00013 0.00299 62 2S 0.01055 -0.00369 0.00024 -0.00040 -0.00560 63 2PX 0.00067 0.00001 0.01091 -0.00159 -0.00010 64 2PY -0.00461 0.00346 0.00041 0.00050 0.00758 65 2PZ 0.00754 -0.00954 -0.00018 -0.00050 0.00662 66 3S 0.01087 -0.00360 0.00032 0.00020 -0.00557 67 3PX 0.00108 -0.00133 0.00530 -0.00197 -0.00064 68 3PY -0.00258 0.00157 0.00037 0.00030 0.00320 69 3PZ 0.00381 -0.00427 -0.00011 -0.00007 0.00296 70 4XX 0.00007 -0.00030 -0.00005 -0.00012 0.00045 71 4YY 0.00006 -0.00052 -0.00012 -0.00020 0.00017 72 4ZZ -0.00052 0.00108 0.00021 0.00024 -0.00045 73 4XY 0.00012 -0.00021 0.00092 0.00027 -0.00003 74 4XZ 0.00020 -0.00024 0.00027 -0.00016 0.00009 75 4YZ 0.00017 -0.00045 0.00003 -0.00009 0.00035 76 6 C 1S -0.00063 0.00050 0.00163 0.00019 -0.00056 77 2S 0.00112 -0.00126 -0.00368 -0.00054 0.00134 78 2PX 0.00329 -0.00095 -0.00784 0.00088 0.00213 79 2PY -0.00230 0.00174 0.00525 -0.00020 -0.00168 80 2PZ -0.00137 0.00266 -0.00002 0.00331 0.00282 81 3S 0.00126 -0.00179 -0.00332 -0.00222 0.00113 82 3PX 0.00032 -0.00052 -0.00386 -0.00029 0.00192 83 3PY -0.00096 0.00104 0.00076 0.00030 -0.00025 84 3PZ -0.00139 0.00302 -0.00070 0.00332 0.00209 85 4XX 0.00024 -0.00018 0.00005 -0.00004 0.00011 86 4YY 0.00006 -0.00004 0.00016 0.00002 -0.00020 87 4ZZ -0.00018 0.00025 0.00007 0.00005 -0.00007 88 4XY -0.00033 0.00017 0.00023 -0.00005 0.00018 89 4XZ 0.00014 -0.00026 0.00020 -0.00004 0.00009 90 4YZ 0.00001 0.00004 -0.00003 0.00003 -0.00008 91 7 H 1S -0.00002 0.00021 -0.00097 0.00064 0.00022 92 2S -0.00041 0.00004 -0.00248 0.00096 0.00046 93 8 H 1S 0.00044 -0.00032 0.00115 0.00002 0.00013 94 2S 0.00059 -0.00143 0.00266 0.00053 0.00024 95 9 H 1S 0.00611 0.00047 0.00406 0.00048 0.00011 96 2S 0.00604 0.00182 0.00132 -0.00023 -0.00092 97 10 H 1S -0.00856 0.01708 -0.00097 0.00438 -0.00139 98 2S -0.00723 0.01663 -0.00026 0.00555 -0.00162 99 11 H 1S 0.00466 -0.00388 0.00635 -0.00076 0.00238 100 2S 0.00156 -0.00333 0.00595 0.00002 0.00378 101 12 H 1S -0.00074 0.00070 0.00194 -0.00002 -0.00096 102 2S -0.00030 0.00054 0.00307 0.00018 -0.00190 103 13 H 1S -0.00233 -0.00416 -0.01194 -0.00867 0.00607 104 2S -0.00107 -0.00471 -0.01062 -0.00789 0.00536 105 14 H 1S -0.00192 0.00683 0.00141 0.00107 -0.00619 106 2S -0.00489 0.00960 0.00107 0.00275 -0.00408 61 62 63 64 65 61 5 C 1S 2.05057 62 2S -0.05344 0.30585 63 2PX -0.00246 0.00256 0.39556 64 2PY -0.00077 -0.00211 0.00743 0.38813 65 2PZ 0.00108 0.00031 0.00385 0.00493 0.40177 66 3S -0.18477 0.28063 -0.03118 0.00019 0.00988 67 3PX -0.00062 0.00741 0.18240 -0.00491 -0.00583 68 3PY -0.00049 0.00215 0.00270 0.16843 -0.00042 69 3PZ -0.00006 -0.00074 -0.00632 -0.00228 0.18339 70 4XX -0.01692 -0.00270 -0.00125 0.01342 0.01048 71 4YY -0.01551 -0.00532 0.00019 -0.01088 0.00961 72 4ZZ -0.01777 -0.00063 0.00535 0.00067 -0.02332 73 4XY -0.00145 0.00293 0.01749 0.00170 0.00303 74 4XZ -0.00048 0.00120 0.00993 0.00256 0.00724 75 4YZ -0.00039 0.00101 0.00317 0.00988 0.00315 76 6 C 1S 0.01221 -0.02211 0.06186 -0.03123 -0.01575 77 2S -0.02327 0.03842 -0.12891 0.06705 0.03598 78 2PX -0.05466 0.11187 -0.23806 0.12849 0.06584 79 2PY 0.03102 -0.05945 0.12413 -0.05790 -0.03735 80 2PZ 0.01533 -0.03008 0.05894 -0.01739 0.02127 81 3S 0.00441 0.01057 -0.11143 0.03695 0.01167 82 3PX -0.00497 0.02098 -0.07624 0.06067 0.02814 83 3PY 0.00340 -0.01584 0.02075 -0.00825 0.00128 84 3PZ 0.00422 -0.01117 0.01866 0.00401 -0.00353 85 4XX -0.00456 0.00744 0.00281 0.00845 0.00408 86 4YY 0.00097 -0.00240 0.00209 -0.01048 -0.00026 87 4ZZ 0.00098 -0.00239 0.00379 -0.00142 -0.00555 88 4XY 0.00431 -0.00825 0.01027 0.00208 -0.00283 89 4XZ 0.00163 -0.00292 0.00390 -0.00254 0.00927 90 4YZ -0.00073 0.00133 -0.00214 -0.00036 -0.00291 91 7 H 1S -0.00789 0.01661 -0.03641 0.01671 0.00860 92 2S -0.01096 0.02277 -0.07313 0.02752 0.01977 93 8 H 1S -0.00130 0.00281 -0.00357 -0.00112 0.00040 94 2S -0.00079 0.00228 -0.00012 -0.00155 -0.00001 95 9 H 1S -0.00571 0.01303 -0.00223 -0.03252 0.00758 96 2S -0.00739 0.01756 -0.01259 -0.05582 0.01176 97 10 H 1S 0.00783 -0.02115 -0.00457 0.01844 -0.03023 98 2S 0.01042 -0.02381 -0.00250 0.03600 -0.06879 99 11 H 1S -0.05326 0.10300 0.20350 0.13029 0.11588 100 2S -0.00730 0.02274 0.17896 0.12030 0.10761 101 12 H 1S 0.01202 -0.02528 0.03107 -0.03851 -0.01158 102 2S 0.01433 -0.02648 0.06115 -0.07329 -0.02266 103 13 H 1S 0.00854 -0.01914 -0.01390 0.03183 0.00469 104 2S 0.00994 -0.02050 -0.02658 0.06397 0.00491 105 14 H 1S -0.05145 0.09940 0.03597 0.00301 -0.26272 106 2S -0.00471 0.01826 0.02820 0.00218 -0.23388 66 67 68 69 70 66 3S 0.28464 67 3PX -0.01364 0.09149 68 3PY 0.00276 -0.00265 0.07637 69 3PZ 0.00737 -0.00748 -0.00246 0.08499 70 4XX -0.00073 -0.00069 0.00512 0.00453 0.00125 71 4YY -0.00468 0.00010 -0.00437 0.00446 -0.00007 72 4ZZ -0.00041 0.00264 0.00063 -0.01073 -0.00061 73 4XY 0.00201 0.00778 0.00115 0.00097 0.00005 74 4XZ 0.00148 0.00403 0.00089 0.00330 0.00032 75 4YZ 0.00033 0.00156 0.00414 0.00123 0.00040 76 6 C 1S -0.00351 0.01683 -0.00646 -0.00376 -0.00476 77 2S 0.01922 -0.04543 0.01669 0.01163 0.00855 78 2PX 0.12235 -0.11636 0.06469 0.03640 -0.00027 79 2PY -0.09017 0.05906 -0.02153 -0.01681 -0.00905 80 2PZ -0.06168 0.03345 -0.00187 0.00352 -0.00418 81 3S -0.01029 -0.03076 0.00531 0.00163 0.00620 82 3PX 0.01936 -0.03663 0.02813 0.01346 0.00080 83 3PY -0.02170 0.00635 -0.00346 0.00110 -0.00186 84 3PZ -0.03076 0.00991 0.00574 -0.00522 -0.00293 85 4XX 0.00937 0.00038 0.00413 0.00198 0.00045 86 4YY -0.00555 0.00213 -0.00490 -0.00029 -0.00058 87 4ZZ -0.00133 0.00105 -0.00001 -0.00227 -0.00044 88 4XY -0.00941 0.00513 0.00025 -0.00175 0.00028 89 4XZ -0.00201 0.00116 -0.00156 0.00441 0.00029 90 4YZ 0.00141 -0.00122 -0.00042 -0.00116 -0.00004 91 7 H 1S 0.04592 -0.03091 0.01899 0.01016 -0.00182 92 2S 0.05237 -0.04998 0.02372 0.01479 -0.00155 93 8 H 1S 0.00727 0.00118 0.00359 0.00255 0.00054 94 2S 0.00706 0.00429 0.00347 0.00141 0.00128 95 9 H 1S 0.02706 0.00317 -0.02475 0.01167 -0.00084 96 2S 0.02651 -0.00052 -0.03564 0.01294 -0.00166 97 10 H 1S -0.02490 -0.01426 0.01404 -0.01516 -0.00219 98 2S -0.02503 -0.01357 0.01761 -0.03147 -0.00271 99 11 H 1S 0.08508 0.09098 0.05637 0.04696 0.00669 100 2S 0.01132 0.07653 0.05067 0.04379 0.00717 101 12 H 1S -0.05736 0.02337 -0.01996 -0.00749 -0.00364 102 2S -0.05471 0.03589 -0.03311 -0.01157 -0.00593 103 13 H 1S -0.03409 -0.00461 0.01481 -0.00073 0.00217 104 2S -0.02874 -0.00835 0.02610 -0.00046 0.00363 105 14 H 1S 0.08230 0.02282 0.00460 -0.12137 -0.00790 106 2S 0.00454 0.01441 0.00363 -0.10778 -0.00760 71 72 73 74 75 71 4YY 0.00120 72 4ZZ -0.00060 0.00192 73 4XY -0.00015 0.00012 0.00130 74 4XZ 0.00018 -0.00048 0.00044 0.00072 75 4YZ -0.00017 -0.00020 0.00022 0.00006 0.00058 76 6 C 1S 0.00012 0.00237 0.00460 0.00199 -0.00111 77 2S -0.00120 -0.00540 -0.00878 -0.00363 0.00209 78 2PX -0.00038 -0.00515 -0.01002 -0.00393 0.00326 79 2PY 0.00963 0.00313 -0.00131 0.00292 -0.00049 80 2PZ -0.00067 0.00622 0.00389 -0.00848 0.00451 81 3S -0.00041 -0.00361 -0.00835 -0.00426 0.00158 82 3PX -0.00008 -0.00212 -0.00392 -0.00164 0.00211 83 3PY 0.00318 -0.00021 -0.00164 0.00133 -0.00031 84 3PZ -0.00184 0.00543 0.00218 -0.00682 0.00332 85 4XX -0.00040 -0.00020 0.00046 0.00034 0.00022 86 4YY 0.00069 0.00002 -0.00028 -0.00011 -0.00016 87 4ZZ -0.00009 0.00050 0.00026 0.00002 -0.00010 88 4XY -0.00016 0.00026 0.00039 0.00013 0.00009 89 4XZ 0.00042 -0.00073 0.00017 0.00059 -0.00013 90 4YZ 0.00003 0.00000 -0.00020 0.00008 -0.00009 91 7 H 1S 0.00044 -0.00032 -0.00115 -0.00002 0.00013 92 2S 0.00059 -0.00143 -0.00266 -0.00053 0.00024 93 8 H 1S -0.00002 0.00021 0.00097 -0.00064 0.00022 94 2S -0.00041 0.00004 0.00248 -0.00096 0.00046 95 9 H 1S -0.00074 0.00070 -0.00194 0.00002 -0.00096 96 2S -0.00030 0.00054 -0.00307 -0.00018 -0.00190 97 10 H 1S -0.00192 0.00683 -0.00141 -0.00107 -0.00619 98 2S -0.00489 0.00960 -0.00107 -0.00275 -0.00408 99 11 H 1S -0.00233 -0.00416 0.01194 0.00867 0.00607 100 2S -0.00107 -0.00471 0.01062 0.00789 0.00536 101 12 H 1S 0.00611 0.00047 -0.00406 -0.00048 0.00011 102 2S 0.00604 0.00182 -0.00132 0.00023 -0.00092 103 13 H 1S 0.00466 -0.00388 -0.00635 0.00076 0.00238 104 2S 0.00156 -0.00333 -0.00595 -0.00002 0.00378 105 14 H 1S -0.00856 0.01708 0.00097 -0.00438 -0.00139 106 2S -0.00723 0.01663 0.00026 -0.00555 -0.00162 76 77 78 79 80 76 6 C 1S 2.05313 77 2S -0.06409 0.32777 78 2PX 0.00430 -0.00281 0.41172 79 2PY -0.00009 -0.00464 0.01376 0.41497 80 2PZ -0.00048 -0.00197 -0.00968 0.00841 0.33537 81 3S -0.16576 0.26498 -0.01310 0.00064 0.01553 82 3PX -0.00465 0.01233 0.13751 0.00682 0.01664 83 3PY -0.00397 0.01899 0.01665 0.13220 -0.01652 84 3PZ -0.00022 0.00076 0.01350 -0.01467 0.23472 85 4XX -0.01632 -0.00455 0.00067 -0.01249 -0.00392 86 4YY -0.02057 0.00309 0.00098 0.02052 0.00368 87 4ZZ -0.01143 -0.01566 0.00143 -0.00059 0.00061 88 4XY -0.00033 0.00101 -0.01511 -0.00183 0.00264 89 4XZ 0.00080 -0.00160 -0.00404 0.00285 -0.00993 90 4YZ -0.00115 0.00234 0.00122 0.00333 -0.00617 91 7 H 1S 0.01347 -0.02786 0.04295 0.00577 -0.00633 92 2S 0.01784 -0.03186 0.09839 0.00530 -0.01382 93 8 H 1S -0.00777 0.01764 -0.02472 -0.01921 0.01137 94 2S -0.01286 0.02767 -0.05243 -0.04469 0.01792 95 9 H 1S -0.00078 0.00090 0.00309 -0.00271 0.00153 96 2S -0.00019 -0.00139 0.01250 -0.00026 -0.00168 97 10 H 1S 0.00241 -0.00619 -0.00207 0.00547 0.01334 98 2S 0.00283 -0.00767 0.00241 0.00561 0.05026 99 11 H 1S 0.00852 -0.01904 -0.03485 -0.00198 0.00408 100 2S 0.01046 -0.02028 -0.06580 -0.00120 -0.00348 101 12 H 1S -0.06055 0.11521 0.00269 0.26311 0.02968 102 2S -0.01403 0.02925 -0.00747 0.23786 0.02770 103 13 H 1S -0.00795 0.01945 0.02636 -0.01782 -0.01345 104 2S -0.01033 0.02618 0.04133 -0.03839 0.00062 105 14 H 1S 0.00788 -0.02238 -0.02390 0.01105 0.01334 106 2S 0.01329 -0.02883 -0.03732 0.02392 0.06124 81 82 83 84 85 81 3S 0.24458 82 3PX 0.00580 0.05309 83 3PY 0.00848 0.00658 0.04866 84 3PZ 0.00949 0.01767 -0.01653 0.16998 85 4XX -0.00511 -0.00031 -0.00359 -0.00213 0.00136 86 4YY 0.00498 0.00087 0.00604 0.00128 -0.00102 87 4ZZ -0.01153 -0.00017 -0.00113 0.00076 0.00031 88 4XY 0.00153 -0.00385 -0.00137 0.00123 -0.00010 89 4XZ -0.00220 -0.00181 0.00159 -0.00784 0.00003 90 4YZ 0.00146 0.00008 0.00163 -0.00404 -0.00012 91 7 H 1S -0.05372 0.01137 0.01056 -0.00106 0.00898 92 2S -0.05766 0.02869 0.01473 -0.00307 0.00730 93 8 H 1S 0.04372 -0.02445 -0.01099 0.01063 0.00032 94 2S 0.05216 -0.03376 -0.02155 0.01495 0.00121 95 9 H 1S 0.01401 -0.00339 -0.00231 -0.00015 -0.00104 96 2S 0.01503 0.00078 -0.00335 -0.00295 -0.00223 97 10 H 1S -0.01551 -0.00458 0.00868 0.01588 -0.00101 98 2S -0.01634 -0.00049 0.00609 0.04633 -0.00148 99 11 H 1S -0.03761 -0.00958 -0.00195 -0.00470 0.00844 100 2S -0.03479 -0.01688 -0.00085 -0.00991 0.00622 101 12 H 1S 0.10219 0.00869 0.08810 0.00770 -0.01095 102 2S 0.03258 0.00147 0.07245 0.00591 -0.01006 103 13 H 1S 0.02904 0.02797 -0.00202 -0.01084 0.00094 104 2S 0.03176 0.03429 -0.00881 0.00008 0.00149 105 14 H 1S -0.01472 -0.01627 -0.00666 0.02410 -0.00007 106 2S -0.01679 -0.01494 -0.00260 0.05666 -0.00247 86 87 88 89 90 86 4YY 0.00182 87 4ZZ -0.00011 0.00093 88 4XY -0.00001 -0.00009 0.00094 89 4XZ 0.00012 -0.00008 0.00010 0.00074 90 4YZ 0.00018 -0.00010 -0.00009 0.00015 0.00022 91 7 H 1S -0.00619 0.00104 -0.00380 -0.00158 -0.00051 92 2S -0.00587 0.00177 -0.00657 -0.00156 -0.00022 93 8 H 1S -0.00239 -0.00014 -0.00080 -0.00034 -0.00032 94 2S -0.00387 -0.00066 -0.00008 -0.00060 -0.00073 95 9 H 1S 0.00152 -0.00001 0.00020 0.00033 0.00022 96 2S 0.00311 -0.00011 0.00009 0.00063 0.00044 97 10 H 1S -0.00045 0.00142 0.00071 -0.00099 -0.00012 98 2S -0.00039 0.00197 0.00124 -0.00303 -0.00023 99 11 H 1S -0.00409 -0.00106 0.00263 0.00334 -0.00137 100 2S -0.00375 -0.00077 0.00461 0.00442 -0.00117 101 12 H 1S 0.01635 -0.00588 -0.00028 0.00070 0.00269 102 2S 0.01521 -0.00220 0.00014 0.00118 0.00200 103 13 H 1S -0.00207 -0.00036 0.00085 -0.00056 0.00007 104 2S -0.00311 -0.00055 0.00082 -0.00158 -0.00051 105 14 H 1S -0.00049 0.00336 0.00020 -0.00779 0.00156 106 2S 0.00060 0.00378 0.00200 -0.00756 0.00057 91 92 93 94 95 91 7 H 1S 0.21739 92 2S 0.17609 0.16574 93 8 H 1S -0.01892 -0.01986 0.21739 94 2S -0.01986 -0.02304 0.17609 0.16574 95 9 H 1S -0.01008 -0.02288 -0.02425 -0.02635 0.21637 96 2S -0.02093 -0.03375 -0.02917 -0.03316 0.17244 97 10 H 1S 0.00113 0.00169 -0.00317 -0.01201 0.00105 98 2S 0.00147 0.00103 -0.00619 -0.01489 0.01049 99 11 H 1S -0.00768 -0.01815 0.00198 0.00691 -0.01008 100 2S -0.01639 -0.02587 0.00285 0.01038 -0.02050 101 12 H 1S -0.02425 -0.02635 -0.01008 -0.02288 0.00438 102 2S -0.02917 -0.03316 -0.02093 -0.03375 0.00922 103 13 H 1S 0.00198 0.00691 -0.00768 -0.01815 -0.01893 104 2S 0.00285 0.01038 -0.01639 -0.02587 -0.01825 105 14 H 1S -0.00317 -0.01201 0.00113 0.00169 0.00136 106 2S -0.00619 -0.01489 0.00147 0.00103 0.00350 96 97 98 99 100 96 2S 0.15729 97 10 H 1S 0.01038 0.21337 98 2S 0.01860 0.17291 0.16548 99 11 H 1S -0.02200 -0.02208 -0.02781 0.21525 100 2S -0.03306 -0.02125 -0.02630 0.17267 0.15703 101 12 H 1S 0.00922 0.00136 0.00350 -0.01893 -0.01825 102 2S 0.01819 -0.00070 0.00194 -0.01725 -0.01672 103 13 H 1S -0.01725 -0.02262 -0.04940 -0.00532 -0.00177 104 2S -0.01672 -0.04779 -0.05402 -0.00177 0.00016 105 14 H 1S -0.00070 0.03042 0.05761 -0.02262 -0.04779 106 2S 0.00194 0.05761 0.08639 -0.04940 -0.05402 101 102 103 104 105 101 12 H 1S 0.21637 102 2S 0.17244 0.15729 103 13 H 1S -0.01008 -0.02200 0.21525 104 2S -0.02050 -0.03306 0.17267 0.15703 105 14 H 1S 0.00105 0.01038 -0.02208 -0.02125 0.21337 106 2S 0.01049 0.01860 -0.02781 -0.02630 0.17291 106 106 2S 0.16548 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05262 2 2S -0.01389 0.32805 3 2PX 0.00000 0.00000 0.42456 4 2PY 0.00000 0.00000 0.00000 0.40688 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.33770 6 3S -0.02904 0.19853 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06209 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07711 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12975 10 4XX -0.00156 0.00118 0.00000 0.00000 0.00000 11 4YY -0.00135 -0.00242 0.00000 0.00000 0.00000 12 4ZZ -0.00092 -0.01093 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00030 0.00000 -0.00182 -0.00004 17 2S -0.00030 0.00713 0.00000 0.03274 0.00065 18 2PX 0.00000 0.00000 0.00052 0.00000 0.00000 19 2PY -0.00182 0.03274 0.00000 0.08524 0.00286 20 2PZ -0.00004 0.00065 0.00000 0.00286 0.00611 21 3S -0.00023 0.00985 0.00000 0.03048 0.00021 22 3PX 0.00000 0.00000 0.00965 0.00000 0.00000 23 3PY -0.00143 0.02001 0.00000 0.01991 0.00104 24 3PZ -0.00003 0.00046 0.00000 0.00101 0.00800 25 4XX 0.00000 -0.00041 0.00000 -0.00114 -0.00002 26 4YY -0.00019 0.00328 0.00000 0.00233 0.00028 27 4ZZ 0.00000 -0.00025 0.00000 -0.00053 0.00002 28 4XY 0.00000 0.00000 0.00155 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00004 0.00000 0.00000 30 4YZ -0.00001 0.00013 0.00000 0.00031 0.00130 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00008 -0.00005 -0.00029 0.00000 33 2PX 0.00000 -0.00010 -0.00004 -0.00024 0.00000 34 2PY 0.00000 -0.00024 -0.00008 -0.00056 -0.00001 35 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00004 36 3S 0.00004 -0.00135 -0.00238 -0.00126 0.00015 37 3PX 0.00006 -0.00111 -0.00024 -0.00200 -0.00004 38 3PY 0.00006 -0.00186 -0.00202 0.00086 0.00017 39 3PZ 0.00000 0.00001 0.00003 -0.00002 -0.00145 40 4XX 0.00000 -0.00001 0.00000 -0.00003 0.00000 41 4YY 0.00000 0.00003 0.00000 0.00013 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00001 0.00000 0.00007 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00001 -0.00002 -0.00001 0.00000 48 2PX 0.00000 -0.00002 -0.00002 -0.00004 0.00000 49 2PY 0.00000 -0.00001 -0.00004 0.00001 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00003 -0.00049 -0.00048 -0.00058 -0.00001 52 3PX 0.00003 -0.00043 0.00060 -0.00098 0.00015 53 3PY 0.00001 -0.00013 -0.00033 0.00018 -0.00001 54 3PZ 0.00000 -0.00002 -0.00004 -0.00001 -0.00010 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00006 -0.00024 0.00000 0.00000 63 2PX 0.00000 -0.00029 -0.00083 0.00000 -0.00002 64 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 65 2PZ 0.00000 -0.00001 -0.00003 0.00000 -0.00004 66 3S 0.00002 -0.00087 -0.00395 0.00000 0.00015 67 3PX 0.00016 -0.00336 -0.00658 0.00000 0.00027 68 3PY 0.00000 0.00000 0.00001 0.00020 0.00000 69 3PZ 0.00000 -0.00008 -0.00046 0.00000 -0.00066 70 4XX 0.00000 0.00002 0.00012 0.00000 0.00001 71 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00078 -0.00274 -0.00095 0.00000 77 2S -0.00077 0.01400 0.03561 0.01308 0.00002 78 2PX -0.00264 0.03583 0.04571 0.03152 0.00050 79 2PY -0.00103 0.01341 0.03122 0.00033 -0.00021 80 2PZ 0.00000 0.00006 0.00048 -0.00023 0.03458 81 3S -0.00060 0.01561 0.03233 0.00676 -0.00016 82 3PX -0.00153 0.01722 0.00346 0.01219 0.00032 83 3PY -0.00069 0.00973 0.01022 0.00003 -0.00019 84 3PZ 0.00000 0.00002 0.00027 -0.00014 0.05095 85 4XX -0.00014 0.00162 -0.00141 0.00236 0.00001 86 4YY 0.00002 -0.00050 -0.00005 -0.00040 0.00000 87 4ZZ 0.00000 -0.00047 -0.00081 -0.00024 0.00000 88 4XY -0.00019 0.00179 0.00251 -0.00004 0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00206 90 4YZ 0.00000 0.00000 0.00001 0.00000 0.00062 91 7 H 1S -0.00199 0.03137 0.07576 0.02064 0.00234 92 2S -0.00119 0.01198 0.05029 0.01348 0.00147 93 8 H 1S 0.00000 -0.00014 -0.00012 -0.00051 -0.00001 94 2S 0.00016 -0.00232 -0.00216 -0.00790 -0.00026 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00011 0.00001 0.00048 0.00001 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00001 0.00000 0.00006 0.00014 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00012 0.00035 0.00004 -0.00001 101 12 H 1S 0.00000 -0.00024 -0.00025 -0.00054 0.00000 102 2S 0.00023 -0.00324 -0.00254 -0.00776 -0.00004 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00002 0.00001 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 106 2S 0.00000 0.00007 0.00024 0.00000 -0.00082 6 7 8 9 10 6 3S 0.21736 7 3PX 0.00000 0.03994 8 3PY 0.00000 0.00000 0.05167 9 3PZ 0.00000 0.00000 0.00000 0.15737 10 4XX 0.00177 0.00000 0.00000 0.00000 0.00132 11 4YY -0.00128 0.00000 0.00000 0.00000 -0.00024 12 4ZZ -0.00662 0.00000 0.00000 0.00000 -0.00001 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00023 0.00000 -0.00143 -0.00003 0.00000 17 2S 0.00985 0.00000 0.02001 0.00046 -0.00041 18 2PX 0.00000 0.00965 0.00000 0.00000 0.00000 19 2PY 0.03048 0.00000 0.01991 0.00101 -0.00114 20 2PZ 0.00021 0.00000 0.00104 0.00800 -0.00002 21 3S 0.00165 0.00000 0.01591 -0.00059 -0.00180 22 3PX 0.00000 0.00997 0.00000 0.00000 0.00000 23 3PY 0.01591 0.00000 0.00389 0.00039 -0.00182 24 3PZ -0.00059 0.00000 0.00039 0.00764 -0.00005 25 4XX -0.00180 0.00000 -0.00182 -0.00005 0.00002 26 4YY 0.00348 0.00000 0.00121 0.00019 -0.00002 27 4ZZ -0.00050 0.00000 -0.00041 -0.00007 0.00000 28 4XY 0.00000 0.00024 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00005 0.00000 0.00004 0.00117 0.00000 31 3 C 1S 0.00000 -0.00006 0.00011 0.00000 0.00000 32 2S -0.00033 0.00078 -0.00229 0.00004 0.00000 33 2PX 0.00097 0.00029 0.00011 0.00003 0.00000 34 2PY -0.00270 0.00233 -0.00504 -0.00006 0.00001 35 2PZ -0.00011 -0.00007 -0.00013 -0.00114 0.00000 36 3S 0.00065 -0.00086 -0.00301 0.00062 0.00003 37 3PX 0.00030 -0.00013 -0.00074 0.00002 0.00006 38 3PY -0.00269 0.00143 -0.00169 0.00034 0.00001 39 3PZ -0.00027 -0.00015 -0.00025 -0.00689 -0.00001 40 4XX -0.00017 0.00003 -0.00031 0.00000 0.00000 41 4YY 0.00033 -0.00012 0.00068 0.00002 0.00000 42 4ZZ 0.00000 -0.00003 0.00001 0.00000 0.00000 43 4XY 0.00013 0.00002 0.00014 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 45 4YZ 0.00000 0.00000 0.00001 0.00005 0.00000 46 4 C 1S 0.00003 0.00003 0.00002 0.00000 0.00000 47 2S -0.00051 -0.00057 -0.00029 -0.00004 0.00000 48 2PX -0.00158 -0.00093 -0.00111 0.00000 0.00000 49 2PY -0.00017 -0.00040 0.00018 -0.00005 0.00000 50 2PZ -0.00004 -0.00004 -0.00003 0.00003 0.00000 51 3S -0.00430 -0.00211 -0.00206 -0.00008 0.00001 52 3PX -0.00609 -0.00116 -0.00274 0.00046 0.00006 53 3PY -0.00037 -0.00025 0.00019 -0.00006 -0.00007 54 3PZ -0.00017 -0.00013 -0.00007 -0.00020 0.00000 55 4XX 0.00000 0.00008 -0.00008 0.00000 0.00000 56 4YY 0.00000 -0.00006 0.00002 0.00000 0.00000 57 4ZZ 0.00002 0.00001 0.00002 0.00000 0.00000 58 4XY 0.00002 0.00003 0.00003 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00001 0.00007 0.00000 0.00000 0.00000 62 2S -0.00064 -0.00176 0.00000 0.00002 0.00002 63 2PX -0.00180 -0.00145 -0.00001 -0.00009 0.00016 64 2PY 0.00000 0.00000 0.00011 0.00000 0.00000 65 2PZ 0.00017 0.00017 0.00000 -0.00123 0.00001 66 3S -0.00090 -0.00657 0.00000 0.00079 0.00041 67 3PX -0.00306 -0.00270 -0.00002 0.00068 0.00098 68 3PY 0.00000 0.00000 0.00062 0.00000 0.00000 69 3PZ 0.00041 -0.00011 0.00000 -0.00350 0.00005 70 4XX 0.00023 0.00039 0.00000 0.00011 0.00000 71 4YY -0.00007 -0.00011 0.00000 0.00004 0.00000 72 4ZZ -0.00002 -0.00002 0.00000 -0.00005 0.00000 73 4XY 0.00000 0.00000 -0.00008 0.00000 0.00000 74 4XZ -0.00001 0.00001 0.00000 0.00023 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.00009 -0.00094 -0.00058 0.00001 -0.00012 77 2S 0.00864 0.01470 0.00553 0.00000 0.00151 78 2PX 0.01530 0.00169 0.01402 0.00025 -0.00122 79 2PY 0.01042 0.00579 -0.00013 -0.00014 0.00247 80 2PZ -0.00001 0.00021 -0.00012 0.05095 0.00001 81 3S -0.00273 0.01301 0.00210 -0.00031 0.00097 82 3PX 0.00422 -0.00045 0.00844 0.00032 -0.00043 83 3PY 0.00724 0.00220 0.00192 -0.00021 0.00054 84 3PZ -0.00004 0.00023 -0.00015 0.08675 0.00002 85 4XX 0.00209 -0.00068 0.00089 0.00003 0.00017 86 4YY -0.00117 0.00005 -0.00057 0.00000 -0.00024 87 4ZZ -0.00066 -0.00046 -0.00019 -0.00001 -0.00002 88 4XY 0.00050 0.00005 -0.00005 0.00000 -0.00012 89 4XZ 0.00000 0.00000 0.00000 0.00128 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00035 0.00000 91 7 H 1S 0.04118 0.03200 0.00844 0.00098 0.00399 92 2S 0.03139 0.02649 0.00792 0.00077 0.00420 93 8 H 1S -0.00422 0.00042 -0.00299 -0.00017 0.00000 94 2S -0.01627 0.00060 -0.01160 -0.00075 0.00017 95 9 H 1S 0.00008 -0.00004 0.00027 0.00000 0.00000 96 2S 0.00123 -0.00036 0.00324 0.00005 -0.00001 97 10 H 1S 0.00006 0.00007 0.00007 0.00004 0.00000 98 2S 0.00080 0.00059 0.00066 0.00131 0.00000 99 11 H 1S 0.00008 0.00010 0.00004 -0.00001 0.00000 100 2S 0.00092 0.00124 0.00040 -0.00010 -0.00002 101 12 H 1S -0.00315 -0.00047 -0.00079 0.00000 -0.00003 102 2S -0.00960 -0.00217 -0.00606 -0.00003 -0.00068 103 13 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 104 2S 0.00029 0.00038 0.00011 -0.00005 0.00000 105 14 H 1S -0.00011 -0.00015 0.00000 -0.00076 0.00000 106 2S -0.00055 0.00001 -0.00001 -0.00523 -0.00003 11 12 13 14 15 11 4YY 0.00129 12 4ZZ 0.00008 0.00088 13 4XY 0.00000 0.00000 0.00134 14 4XZ 0.00000 0.00000 0.00000 0.00045 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00063 16 2 C 1S -0.00019 0.00000 0.00000 0.00000 -0.00001 17 2S 0.00328 -0.00025 0.00000 0.00000 0.00013 18 2PX 0.00000 0.00000 0.00155 0.00004 0.00000 19 2PY 0.00233 -0.00053 0.00000 0.00000 0.00031 20 2PZ 0.00028 0.00002 0.00000 0.00000 0.00130 21 3S 0.00348 -0.00050 0.00000 0.00000 0.00005 22 3PX 0.00000 0.00000 0.00024 0.00000 0.00000 23 3PY 0.00121 -0.00041 0.00000 0.00000 0.00004 24 3PZ 0.00019 -0.00007 0.00000 0.00000 0.00117 25 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 26 4YY -0.00002 -0.00006 0.00000 0.00000 0.00000 27 4ZZ -0.00006 0.00001 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.00023 -0.00001 0.00000 29 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00010 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00001 0.00000 0.00002 0.00000 0.00000 33 2PX 0.00003 0.00000 0.00003 0.00000 0.00000 34 2PY 0.00004 0.00000 0.00006 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 36 3S 0.00011 0.00002 0.00019 0.00000 0.00000 37 3PX 0.00009 -0.00001 0.00003 0.00000 -0.00001 38 3PY 0.00021 0.00003 0.00019 0.00000 0.00001 39 3PZ 0.00003 -0.00001 -0.00001 -0.00005 0.00031 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00001 0.00001 -0.00002 0.00000 0.00000 52 3PX -0.00006 0.00000 -0.00005 0.00001 0.00000 53 3PY 0.00004 0.00000 0.00001 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX -0.00001 0.00000 0.00000 0.00001 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00012 0.00001 0.00000 0.00002 0.00000 67 3PX -0.00030 0.00004 0.00000 0.00004 0.00000 68 3PY 0.00000 0.00000 -0.00006 0.00000 0.00000 69 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00001 0.00000 -0.00020 0.00000 0.00000 77 2S -0.00050 -0.00044 0.00176 0.00000 0.00001 78 2PX -0.00049 -0.00066 0.00215 0.00000 0.00002 79 2PY -0.00045 -0.00030 -0.00005 0.00001 0.00000 80 2PZ 0.00000 0.00000 0.00001 0.00177 0.00079 81 3S -0.00057 -0.00084 0.00085 -0.00001 0.00000 82 3PX -0.00048 -0.00042 0.00009 0.00000 0.00000 83 3PY -0.00064 -0.00031 -0.00002 0.00000 0.00000 84 3PZ -0.00002 0.00000 0.00000 0.00108 0.00057 85 4XX -0.00019 -0.00003 -0.00017 0.00000 0.00000 86 4YY 0.00006 0.00001 0.00002 0.00000 0.00000 87 4ZZ 0.00000 0.00002 -0.00004 0.00000 0.00000 88 4XY 0.00000 -0.00004 0.00004 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00007 0.00003 90 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 91 7 H 1S -0.00096 -0.00072 0.00300 0.00030 0.00006 92 2S -0.00167 -0.00070 0.00068 0.00006 0.00001 93 8 H 1S 0.00001 0.00000 0.00005 0.00000 0.00000 94 2S -0.00025 0.00007 0.00030 0.00001 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00001 -0.00001 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00011 0.00000 0.00006 0.00000 0.00000 102 2S 0.00110 0.00009 0.00016 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 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 0.00000 -0.00002 0.00000 16 17 18 19 20 16 2 C 1S 2.05262 17 2S -0.01389 0.32805 18 2PX 0.00000 0.00000 0.42456 19 2PY 0.00000 0.00000 0.00000 0.40688 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.33770 21 3S -0.02904 0.19853 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.06209 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07711 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12975 25 4XX -0.00156 0.00118 0.00000 0.00000 0.00000 26 4YY -0.00135 -0.00242 0.00000 0.00000 0.00000 27 4ZZ -0.00092 -0.01093 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00078 -0.00274 -0.00095 0.00000 32 2S -0.00077 0.01400 0.03561 0.01308 0.00002 33 2PX -0.00264 0.03583 0.04571 0.03152 0.00050 34 2PY -0.00103 0.01341 0.03122 0.00033 -0.00021 35 2PZ 0.00000 0.00006 0.00048 -0.00023 0.03458 36 3S -0.00060 0.01561 0.03233 0.00676 -0.00016 37 3PX -0.00153 0.01722 0.00346 0.01219 0.00032 38 3PY -0.00069 0.00973 0.01022 0.00003 -0.00019 39 3PZ 0.00000 0.00002 0.00027 -0.00014 0.05095 40 4XX -0.00014 0.00162 -0.00141 0.00236 0.00001 41 4YY 0.00002 -0.00050 -0.00005 -0.00040 0.00000 42 4ZZ 0.00000 -0.00047 -0.00081 -0.00024 0.00000 43 4XY -0.00019 0.00179 0.00251 -0.00004 0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00206 45 4YZ 0.00000 0.00000 0.00001 0.00000 0.00062 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00006 -0.00024 0.00000 0.00000 48 2PX 0.00000 -0.00029 -0.00083 0.00000 -0.00002 49 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 50 2PZ 0.00000 -0.00001 -0.00003 0.00000 -0.00004 51 3S 0.00002 -0.00087 -0.00395 0.00000 0.00015 52 3PX 0.00016 -0.00336 -0.00658 0.00000 0.00027 53 3PY 0.00000 0.00000 0.00001 0.00020 0.00000 54 3PZ 0.00000 -0.00008 -0.00046 0.00000 -0.00066 55 4XX 0.00000 0.00002 0.00012 0.00000 0.00001 56 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00001 -0.00002 -0.00001 0.00000 63 2PX 0.00000 -0.00002 -0.00002 -0.00004 0.00000 64 2PY 0.00000 -0.00001 -0.00004 0.00001 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00003 -0.00049 -0.00048 -0.00058 -0.00001 67 3PX 0.00003 -0.00043 0.00060 -0.00098 0.00015 68 3PY 0.00001 -0.00013 -0.00033 0.00018 -0.00001 69 3PZ 0.00000 -0.00002 -0.00004 -0.00001 -0.00010 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00008 -0.00005 -0.00029 0.00000 78 2PX 0.00000 -0.00010 -0.00004 -0.00024 0.00000 79 2PY 0.00000 -0.00024 -0.00008 -0.00056 -0.00001 80 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00004 81 3S 0.00004 -0.00135 -0.00238 -0.00126 0.00015 82 3PX 0.00006 -0.00111 -0.00024 -0.00200 -0.00004 83 3PY 0.00006 -0.00186 -0.00202 0.00086 0.00017 84 3PZ 0.00000 0.00001 0.00003 -0.00002 -0.00145 85 4XX 0.00000 -0.00001 0.00000 -0.00003 0.00000 86 4YY 0.00000 0.00003 0.00000 0.00013 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00001 0.00000 0.00007 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 91 7 H 1S 0.00000 -0.00014 -0.00012 -0.00051 -0.00001 92 2S 0.00016 -0.00232 -0.00216 -0.00790 -0.00026 93 8 H 1S -0.00199 0.03137 0.07576 0.02064 0.00234 94 2S -0.00119 0.01198 0.05029 0.01348 0.00147 95 9 H 1S 0.00000 -0.00024 -0.00025 -0.00054 0.00000 96 2S 0.00023 -0.00324 -0.00254 -0.00776 -0.00004 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 2S 0.00000 0.00007 0.00024 0.00000 -0.00082 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00002 0.00001 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00011 0.00001 0.00048 0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00012 0.00035 0.00004 -0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00001 0.00000 0.00006 0.00014 21 22 23 24 25 21 3S 0.21736 22 3PX 0.00000 0.03994 23 3PY 0.00000 0.00000 0.05167 24 3PZ 0.00000 0.00000 0.00000 0.15737 25 4XX 0.00177 0.00000 0.00000 0.00000 0.00132 26 4YY -0.00128 0.00000 0.00000 0.00000 -0.00024 27 4ZZ -0.00662 0.00000 0.00000 0.00000 -0.00001 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00009 -0.00094 -0.00058 0.00001 -0.00012 32 2S 0.00864 0.01470 0.00553 0.00000 0.00151 33 2PX 0.01530 0.00169 0.01402 0.00025 -0.00122 34 2PY 0.01042 0.00579 -0.00013 -0.00014 0.00247 35 2PZ -0.00001 0.00021 -0.00012 0.05095 0.00001 36 3S -0.00273 0.01301 0.00210 -0.00031 0.00097 37 3PX 0.00422 -0.00045 0.00844 0.00032 -0.00043 38 3PY 0.00724 0.00220 0.00192 -0.00021 0.00054 39 3PZ -0.00004 0.00023 -0.00015 0.08675 0.00002 40 4XX 0.00209 -0.00068 0.00089 0.00003 0.00017 41 4YY -0.00117 0.00005 -0.00057 0.00000 -0.00024 42 4ZZ -0.00066 -0.00046 -0.00019 -0.00001 -0.00002 43 4XY 0.00050 0.00005 -0.00005 0.00000 -0.00012 44 4XZ 0.00000 0.00000 0.00000 0.00128 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00035 0.00000 46 4 C 1S 0.00001 0.00007 0.00000 0.00000 0.00000 47 2S -0.00064 -0.00176 0.00000 0.00002 0.00002 48 2PX -0.00180 -0.00145 -0.00001 -0.00009 0.00016 49 2PY 0.00000 0.00000 0.00011 0.00000 0.00000 50 2PZ 0.00017 0.00017 0.00000 -0.00123 0.00001 51 3S -0.00090 -0.00657 0.00000 0.00079 0.00041 52 3PX -0.00306 -0.00270 -0.00002 0.00068 0.00098 53 3PY 0.00000 0.00000 0.00062 0.00000 0.00000 54 3PZ 0.00041 -0.00011 0.00000 -0.00350 0.00005 55 4XX 0.00023 0.00039 0.00000 0.00011 0.00000 56 4YY -0.00007 -0.00011 0.00000 0.00004 0.00000 57 4ZZ -0.00002 -0.00002 0.00000 -0.00005 0.00000 58 4XY 0.00000 0.00000 -0.00008 0.00000 0.00000 59 4XZ -0.00001 0.00001 0.00000 0.00023 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00003 0.00003 0.00002 0.00000 0.00000 62 2S -0.00051 -0.00057 -0.00029 -0.00004 0.00000 63 2PX -0.00158 -0.00093 -0.00111 0.00000 0.00000 64 2PY -0.00017 -0.00040 0.00018 -0.00005 0.00000 65 2PZ -0.00004 -0.00004 -0.00003 0.00003 0.00000 66 3S -0.00430 -0.00211 -0.00206 -0.00008 0.00001 67 3PX -0.00609 -0.00116 -0.00274 0.00046 0.00006 68 3PY -0.00037 -0.00025 0.00019 -0.00006 -0.00007 69 3PZ -0.00017 -0.00013 -0.00007 -0.00020 0.00000 70 4XX 0.00000 0.00008 -0.00008 0.00000 0.00000 71 4YY 0.00000 -0.00006 0.00002 0.00000 0.00000 72 4ZZ 0.00002 0.00001 0.00002 0.00000 0.00000 73 4XY 0.00002 0.00003 0.00003 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00006 0.00011 0.00000 0.00000 77 2S -0.00033 0.00078 -0.00229 0.00004 0.00000 78 2PX 0.00097 0.00029 0.00011 0.00003 0.00000 79 2PY -0.00270 0.00233 -0.00504 -0.00006 0.00001 80 2PZ -0.00011 -0.00007 -0.00013 -0.00114 0.00000 81 3S 0.00065 -0.00086 -0.00301 0.00062 0.00003 82 3PX 0.00030 -0.00013 -0.00074 0.00002 0.00006 83 3PY -0.00269 0.00143 -0.00169 0.00034 0.00001 84 3PZ -0.00027 -0.00015 -0.00025 -0.00689 -0.00001 85 4XX -0.00017 0.00003 -0.00031 0.00000 0.00000 86 4YY 0.00033 -0.00012 0.00068 0.00002 0.00000 87 4ZZ 0.00000 -0.00003 0.00001 0.00000 0.00000 88 4XY 0.00013 0.00002 0.00014 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 90 4YZ 0.00000 0.00000 0.00001 0.00005 0.00000 91 7 H 1S -0.00422 0.00042 -0.00299 -0.00017 0.00000 92 2S -0.01627 0.00060 -0.01160 -0.00075 0.00017 93 8 H 1S 0.04118 0.03200 0.00844 0.00098 0.00399 94 2S 0.03139 0.02649 0.00792 0.00077 0.00420 95 9 H 1S -0.00315 -0.00047 -0.00079 0.00000 -0.00003 96 2S -0.00960 -0.00217 -0.00606 -0.00003 -0.00068 97 10 H 1S -0.00011 -0.00015 0.00000 -0.00076 0.00000 98 2S -0.00055 0.00001 -0.00001 -0.00523 -0.00003 99 11 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 100 2S 0.00029 0.00038 0.00011 -0.00005 0.00000 101 12 H 1S 0.00008 -0.00004 0.00027 0.00000 0.00000 102 2S 0.00123 -0.00036 0.00324 0.00005 -0.00001 103 13 H 1S 0.00008 0.00010 0.00004 -0.00001 0.00000 104 2S 0.00092 0.00124 0.00040 -0.00010 -0.00002 105 14 H 1S 0.00006 0.00007 0.00007 0.00004 0.00000 106 2S 0.00080 0.00059 0.00066 0.00131 0.00000 26 27 28 29 30 26 4YY 0.00129 27 4ZZ 0.00008 0.00088 28 4XY 0.00000 0.00000 0.00134 29 4XZ 0.00000 0.00000 0.00000 0.00045 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00063 31 3 C 1S 0.00001 0.00000 -0.00020 0.00000 0.00000 32 2S -0.00050 -0.00044 0.00176 0.00000 0.00001 33 2PX -0.00049 -0.00066 0.00215 0.00000 0.00002 34 2PY -0.00045 -0.00030 -0.00005 0.00001 0.00000 35 2PZ 0.00000 0.00000 0.00001 0.00177 0.00079 36 3S -0.00057 -0.00084 0.00085 -0.00001 0.00000 37 3PX -0.00048 -0.00042 0.00009 0.00000 0.00000 38 3PY -0.00064 -0.00031 -0.00002 0.00000 0.00000 39 3PZ -0.00002 0.00000 0.00000 0.00108 0.00057 40 4XX -0.00019 -0.00003 -0.00017 0.00000 0.00000 41 4YY 0.00006 0.00001 0.00002 0.00000 0.00000 42 4ZZ 0.00000 0.00002 -0.00004 0.00000 0.00000 43 4XY 0.00000 -0.00004 0.00004 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00007 0.00003 45 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX -0.00001 0.00000 0.00000 0.00001 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00012 0.00001 0.00000 0.00002 0.00000 52 3PX -0.00030 0.00004 0.00000 0.00004 0.00000 53 3PY 0.00000 0.00000 -0.00006 0.00000 0.00000 54 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00001 0.00001 -0.00002 0.00000 0.00000 67 3PX -0.00006 0.00000 -0.00005 0.00001 0.00000 68 3PY 0.00004 0.00000 0.00001 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 0.00000 0.00002 0.00000 0.00000 78 2PX 0.00003 0.00000 0.00003 0.00000 0.00000 79 2PY 0.00004 0.00000 0.00006 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 81 3S 0.00011 0.00002 0.00019 0.00000 0.00000 82 3PX 0.00009 -0.00001 0.00003 0.00000 -0.00001 83 3PY 0.00021 0.00003 0.00019 0.00000 0.00001 84 3PZ 0.00003 -0.00001 -0.00001 -0.00005 0.00031 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00001 0.00000 0.00005 0.00000 0.00000 92 2S -0.00025 0.00007 0.00030 0.00001 0.00000 93 8 H 1S -0.00096 -0.00072 0.00300 0.00030 0.00006 94 2S -0.00167 -0.00070 0.00068 0.00006 0.00001 95 9 H 1S 0.00011 0.00000 0.00006 0.00000 0.00000 96 2S 0.00110 0.00009 0.00016 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00001 0.00000 -0.00002 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 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 0.00001 -0.00001 31 32 33 34 35 31 3 C 1S 2.05313 32 2S -0.01404 0.32777 33 2PX 0.00000 0.00000 0.41172 34 2PY 0.00000 0.00000 0.00000 0.41497 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.33537 36 3S -0.03054 0.21524 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07835 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07532 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.13373 40 4XX -0.00129 -0.00323 0.00000 0.00000 0.00000 41 4YY -0.00163 0.00220 0.00000 0.00000 0.00000 42 4ZZ -0.00090 -0.01112 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00020 -0.00099 -0.00030 -0.00006 47 2S -0.00019 0.00504 0.01925 0.00542 0.00120 48 2PX -0.00112 0.02218 0.04320 0.01653 0.00344 49 2PY -0.00030 0.00611 0.01711 0.00004 0.00054 50 2PZ -0.00007 0.00144 0.00385 0.00116 0.00120 51 3S -0.00017 0.00557 0.02412 0.00942 0.00283 52 3PX -0.00161 0.02006 0.01378 0.00978 0.00243 53 3PY -0.00033 0.00390 0.01071 -0.00229 0.00007 54 3PZ -0.00008 0.00119 0.00264 0.00065 0.00062 55 4XX -0.00008 0.00163 -0.00005 0.00153 0.00031 56 4YY 0.00000 -0.00011 -0.00006 -0.00016 0.00002 57 4ZZ 0.00000 -0.00033 -0.00047 -0.00015 0.00003 58 4XY -0.00007 0.00110 0.00168 -0.00002 0.00020 59 4XZ -0.00001 0.00020 0.00029 0.00015 0.00065 60 4YZ 0.00000 0.00006 0.00017 0.00000 0.00018 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00003 -0.00005 -0.00011 0.00000 63 2PX 0.00000 -0.00004 -0.00005 -0.00005 0.00000 64 2PY 0.00000 -0.00015 -0.00016 -0.00033 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00001 -0.00023 -0.00085 -0.00200 -0.00003 67 3PX 0.00001 -0.00015 -0.00030 0.00056 0.00022 68 3PY 0.00012 -0.00192 -0.00152 -0.00309 0.00011 69 3PZ 0.00000 0.00000 -0.00001 -0.00015 -0.00011 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00002 0.00002 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00001 0.00003 0.00004 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 -0.00002 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 -0.00002 0.00000 -0.00007 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 81 3S 0.00003 -0.00069 0.00000 -0.00153 0.00004 82 3PX 0.00000 0.00000 -0.00024 0.00000 0.00000 83 3PY 0.00005 -0.00094 0.00000 -0.00120 0.00003 84 3PZ 0.00000 0.00001 0.00000 -0.00004 -0.00139 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00014 0.00025 0.00027 -0.00001 93 8 H 1S 0.00000 -0.00023 -0.00077 -0.00001 -0.00001 94 2S 0.00026 -0.00360 -0.01131 -0.00006 -0.00016 95 9 H 1S -0.00200 0.03168 0.00000 0.09693 0.00122 96 2S -0.00130 0.01396 0.00000 0.06283 0.00082 97 10 H 1S 0.00000 -0.00017 -0.00028 -0.00006 -0.00015 98 2S 0.00019 -0.00314 -0.00291 -0.00084 -0.00452 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00011 0.00017 0.00019 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 -0.00013 -0.00052 0.00000 0.00000 104 2S 0.00014 -0.00211 -0.00712 0.00001 -0.00003 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00014 0.00003 -0.00011 0.00055 36 37 38 39 40 36 3S 0.24458 37 3PX 0.00000 0.05309 38 3PY 0.00000 0.00000 0.04866 39 3PZ 0.00000 0.00000 0.00000 0.16998 40 4XX -0.00322 0.00000 0.00000 0.00000 0.00136 41 4YY 0.00313 0.00000 0.00000 0.00000 -0.00034 42 4ZZ -0.00726 0.00000 0.00000 0.00000 0.00010 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00022 -0.00047 -0.00017 -0.00009 -0.00007 47 2S 0.00306 0.00926 0.00371 0.00115 0.00142 48 2PX 0.02196 0.00903 0.00344 0.00136 -0.00058 49 2PY 0.00386 0.01005 -0.00088 -0.00015 0.00143 50 2PZ 0.00053 0.00204 -0.00005 -0.00062 0.00030 51 3S -0.00517 0.00988 0.00587 0.00365 0.00257 52 3PX 0.01569 0.00059 0.00174 0.00119 -0.00012 53 3PY 0.00143 0.00773 -0.00123 -0.00037 0.00101 54 3PZ 0.00019 0.00162 -0.00007 -0.00248 0.00021 55 4XX 0.00170 0.00025 0.00045 0.00031 0.00010 56 4YY -0.00009 -0.00003 -0.00039 0.00016 -0.00007 57 4ZZ -0.00074 -0.00073 0.00004 -0.00026 -0.00002 58 4XY 0.00056 0.00018 0.00011 0.00006 -0.00010 59 4XZ 0.00012 0.00003 0.00003 0.00077 -0.00003 60 4YZ 0.00002 0.00005 0.00000 0.00020 0.00002 61 5 C 1S 0.00000 0.00005 0.00003 0.00000 0.00000 62 2S -0.00027 -0.00080 -0.00072 -0.00010 0.00000 63 2PX -0.00054 -0.00049 0.00065 0.00004 0.00000 64 2PY -0.00180 -0.00231 -0.00135 -0.00010 -0.00001 65 2PZ 0.00007 0.00004 0.00008 0.00026 0.00000 66 3S 0.00111 -0.00278 -0.00264 -0.00026 -0.00008 67 3PX 0.00032 -0.00007 0.00289 0.00052 0.00000 68 3PY -0.00488 -0.00347 -0.00285 -0.00001 -0.00023 69 3PZ 0.00021 0.00004 0.00002 0.00026 0.00000 70 4XX 0.00001 0.00006 -0.00001 -0.00001 0.00000 71 4YY 0.00007 0.00003 0.00011 -0.00002 0.00000 72 4ZZ -0.00005 -0.00002 -0.00008 0.00001 0.00000 73 4XY 0.00009 0.00007 0.00004 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00000 75 4YZ 0.00000 -0.00001 0.00000 0.00005 0.00000 76 6 C 1S 0.00003 0.00000 0.00005 0.00000 0.00000 77 2S -0.00069 0.00000 -0.00094 0.00001 0.00000 78 2PX 0.00000 -0.00024 0.00000 0.00000 0.00000 79 2PY -0.00153 0.00000 -0.00120 -0.00004 0.00000 80 2PZ 0.00004 0.00000 0.00003 -0.00139 0.00000 81 3S -0.00539 0.00000 -0.00555 0.00018 0.00002 82 3PX 0.00000 -0.00056 0.00000 0.00000 0.00000 83 3PY -0.00555 0.00000 -0.00317 0.00004 0.00001 84 3PZ 0.00018 0.00000 0.00004 -0.00830 0.00000 85 4XX 0.00002 0.00000 0.00001 0.00000 0.00000 86 4YY 0.00001 0.00000 0.00003 0.00000 0.00000 87 4ZZ 0.00001 0.00000 0.00002 0.00000 0.00000 88 4XY 0.00000 -0.00004 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00011 0.00016 0.00009 -0.00001 0.00000 92 2S 0.00174 0.00179 0.00145 -0.00013 0.00001 93 8 H 1S -0.00410 -0.00227 -0.00020 -0.00002 0.00016 94 2S -0.01541 -0.01220 -0.00059 -0.00013 0.00098 95 9 H 1S 0.03862 -0.00001 0.04510 0.00044 -0.00130 96 2S 0.02299 0.00000 0.04193 0.00038 -0.00354 97 10 H 1S -0.00108 -0.00220 0.00040 -0.00308 0.00000 98 2S -0.00438 -0.00436 0.00034 -0.01565 -0.00024 99 11 H 1S 0.00006 0.00015 0.00001 0.00001 0.00000 100 2S 0.00093 0.00165 0.00053 0.00000 0.00001 101 12 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 102 2S 0.00016 0.00000 0.00010 0.00001 0.00000 103 13 H 1S -0.00262 -0.00179 0.00003 -0.00006 0.00012 104 2S -0.00879 -0.00696 0.00002 -0.00027 0.00078 105 14 H 1S -0.00016 -0.00009 -0.00025 0.00027 0.00000 106 2S -0.00131 -0.00004 -0.00081 0.00358 -0.00002 41 42 43 44 45 41 4YY 0.00182 42 4ZZ -0.00004 0.00093 43 4XY 0.00000 0.00000 0.00094 44 4XZ 0.00000 0.00000 0.00000 0.00074 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00022 46 4 C 1S 0.00000 0.00000 -0.00006 -0.00001 0.00000 47 2S -0.00022 -0.00015 0.00104 0.00016 0.00004 48 2PX -0.00030 -0.00035 0.00172 0.00029 0.00011 49 2PY -0.00018 -0.00007 -0.00004 0.00013 0.00000 50 2PZ -0.00001 0.00003 0.00014 0.00071 0.00012 51 3S -0.00123 -0.00027 0.00063 0.00006 0.00002 52 3PX -0.00079 -0.00036 0.00024 0.00002 0.00003 53 3PY -0.00060 0.00000 0.00002 0.00004 0.00001 54 3PZ -0.00003 -0.00011 0.00005 0.00050 0.00007 55 4XX -0.00010 -0.00004 -0.00006 -0.00003 0.00000 56 4YY 0.00002 0.00000 0.00000 -0.00003 0.00000 57 4ZZ 0.00000 0.00002 -0.00002 -0.00001 0.00000 58 4XY 0.00001 -0.00002 0.00002 0.00002 0.00000 59 4XZ 0.00001 0.00000 0.00001 -0.00006 0.00001 60 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00001 0.00000 0.00001 0.00000 0.00000 63 2PX 0.00001 0.00000 0.00001 0.00000 0.00000 64 2PY 0.00006 0.00000 0.00005 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00017 -0.00001 0.00006 0.00000 0.00000 67 3PX -0.00001 0.00000 0.00000 0.00000 0.00001 68 3PY 0.00054 -0.00003 0.00012 0.00001 0.00000 69 3PZ 0.00002 0.00000 0.00001 0.00000 0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00001 0.00001 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 83 3PY 0.00003 0.00002 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00002 0.00000 0.00000 0.00000 0.00000 93 8 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 94 2S -0.00043 0.00013 -0.00007 0.00002 0.00000 95 9 H 1S 0.00741 -0.00072 0.00000 0.00000 0.00017 96 2S 0.00656 -0.00078 0.00000 0.00000 0.00003 97 10 H 1S 0.00000 0.00003 0.00000 0.00009 0.00001 98 2S 0.00005 0.00036 -0.00005 0.00036 0.00001 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00001 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S -0.00001 0.00000 0.00000 0.00001 0.00000 104 2S -0.00025 -0.00005 -0.00003 0.00003 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00003 -0.00001 -0.00002 0.00000 46 47 48 49 50 46 4 C 1S 2.05057 47 2S -0.01171 0.30585 48 2PX 0.00000 0.00000 0.39556 49 2PY 0.00000 0.00000 0.00000 0.38813 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.40177 51 3S -0.03405 0.22795 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.10393 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.09597 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.10449 55 4XX -0.00134 -0.00191 0.00000 0.00000 0.00000 56 4YY -0.00123 -0.00378 0.00000 0.00000 0.00000 57 4ZZ -0.00141 -0.00045 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00015 0.00000 -0.00107 -0.00012 62 2S -0.00015 0.00387 0.00000 0.02218 0.00254 63 2PX 0.00000 0.00000 0.00068 0.00000 0.00000 64 2PY -0.00107 0.02218 0.00000 0.06443 0.00889 65 2PZ -0.00012 0.00254 0.00000 0.00889 -0.00092 66 3S 0.00020 0.00234 0.00000 0.02770 0.00239 67 3PX 0.00000 0.00000 0.00019 0.00000 0.00000 68 3PY -0.00141 0.01837 0.00000 0.02478 0.00542 69 3PZ -0.00018 0.00255 0.00000 0.00600 -0.00196 70 4XX 0.00000 -0.00023 0.00000 -0.00070 -0.00001 71 4YY -0.00010 0.00216 0.00000 0.00123 0.00094 72 4ZZ 0.00000 -0.00024 0.00000 -0.00039 0.00001 73 4XY 0.00000 0.00000 0.00109 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00005 0.00000 0.00000 75 4YZ -0.00003 0.00050 0.00000 0.00105 0.00029 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00003 -0.00004 -0.00015 0.00000 78 2PX 0.00000 -0.00005 -0.00005 -0.00016 0.00000 79 2PY 0.00000 -0.00011 -0.00005 -0.00033 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 -0.00027 -0.00054 -0.00180 0.00007 82 3PX 0.00005 -0.00080 -0.00049 -0.00231 0.00004 83 3PY 0.00003 -0.00072 0.00065 -0.00135 0.00008 84 3PZ 0.00000 -0.00010 0.00004 -0.00010 0.00026 85 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 86 4YY 0.00000 0.00001 0.00001 0.00006 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00001 0.00001 0.00005 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00009 0.00044 0.00002 0.00002 95 9 H 1S 0.00000 -0.00012 -0.00019 -0.00032 -0.00002 96 2S 0.00015 -0.00233 -0.00340 -0.00552 -0.00041 97 10 H 1S -0.00159 0.02636 0.00195 0.00003 0.09365 98 2S -0.00043 0.00858 0.00112 0.00002 0.06135 99 11 H 1S 0.00000 -0.00012 -0.00008 -0.00042 0.00000 100 2S 0.00013 -0.00208 -0.00110 -0.00629 0.00001 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00007 0.00003 0.00031 0.00000 103 13 H 1S -0.00170 0.02778 0.05708 0.02347 0.01731 104 2S -0.00067 0.01076 0.03650 0.01576 0.01169 105 14 H 1S 0.00000 -0.00014 0.00000 -0.00018 -0.00031 106 2S 0.00013 -0.00241 -0.00002 -0.00264 -0.00530 51 52 53 54 55 51 3S 0.28464 52 3PX 0.00000 0.09149 53 3PY 0.00000 0.00000 0.07637 54 3PZ 0.00000 0.00000 0.00000 0.08499 55 4XX -0.00046 0.00000 0.00000 0.00000 0.00125 56 4YY -0.00295 0.00000 0.00000 0.00000 -0.00002 57 4ZZ -0.00026 0.00000 0.00000 0.00000 -0.00020 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00020 0.00000 -0.00141 -0.00018 0.00000 62 2S 0.00234 0.00000 0.01837 0.00255 -0.00023 63 2PX 0.00000 0.00019 0.00000 0.00000 0.00000 64 2PY 0.02770 0.00000 0.02478 0.00600 -0.00070 65 2PZ 0.00239 0.00000 0.00542 -0.00196 -0.00001 66 3S -0.00686 0.00000 0.02152 0.00213 -0.00099 67 3PX 0.00000 -0.00248 0.00000 0.00000 0.00000 68 3PY 0.02152 0.00000 0.00846 0.00452 -0.00148 69 3PZ 0.00213 0.00000 0.00452 -0.00281 -0.00008 70 4XX -0.00099 0.00000 -0.00148 -0.00008 0.00001 71 4YY 0.00305 0.00000 0.00096 0.00066 0.00001 72 4ZZ -0.00073 0.00000 -0.00060 -0.00032 -0.00001 73 4XY 0.00000 0.00070 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00009 0.00000 0.00000 0.00000 75 4YZ 0.00028 0.00000 0.00016 0.00030 -0.00002 76 6 C 1S 0.00001 0.00001 0.00012 0.00000 0.00000 77 2S -0.00023 -0.00015 -0.00192 0.00000 0.00000 78 2PX -0.00085 -0.00030 -0.00152 -0.00001 0.00000 79 2PY -0.00200 0.00056 -0.00309 -0.00015 0.00000 80 2PZ -0.00003 0.00022 0.00011 -0.00011 0.00000 81 3S 0.00111 0.00032 -0.00488 0.00021 0.00001 82 3PX -0.00278 -0.00007 -0.00347 0.00004 0.00006 83 3PY -0.00264 0.00289 -0.00285 0.00002 -0.00001 84 3PZ -0.00026 0.00052 -0.00001 0.00026 -0.00001 85 4XX -0.00008 0.00000 -0.00023 0.00000 0.00000 86 4YY 0.00017 -0.00001 0.00054 0.00002 0.00000 87 4ZZ -0.00001 0.00000 -0.00003 0.00000 0.00000 88 4XY 0.00006 0.00000 0.00012 0.00001 0.00000 89 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 90 4YZ 0.00000 0.00001 0.00000 0.00001 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00007 -0.00012 -0.00005 0.00000 0.00000 93 8 H 1S 0.00009 0.00025 0.00002 0.00001 0.00000 94 2S 0.00148 0.00365 0.00025 0.00016 -0.00001 95 9 H 1S -0.00333 -0.00221 -0.00256 -0.00023 -0.00001 96 2S -0.01237 -0.00807 -0.01008 -0.00084 -0.00044 97 10 H 1S 0.03058 0.00176 0.00007 0.06164 -0.00095 98 2S 0.00317 0.00127 0.00006 0.06228 -0.00265 99 11 H 1S -0.00231 -0.00033 -0.00251 0.00000 0.00001 100 2S -0.00715 -0.00133 -0.00987 0.00000 0.00027 101 12 H 1S 0.00005 -0.00001 0.00018 0.00000 0.00000 102 2S 0.00073 0.00001 0.00241 0.00001 0.00000 103 13 H 1S 0.03186 0.03594 0.01430 0.00988 0.00210 104 2S 0.00795 0.03430 0.01458 0.01045 0.00285 105 14 H 1S -0.00169 -0.00020 -0.00177 -0.00201 0.00000 106 2S -0.00623 -0.00042 -0.00496 -0.00932 -0.00018 56 57 58 59 60 56 4YY 0.00120 57 4ZZ -0.00020 0.00192 58 4XY 0.00000 0.00000 0.00130 59 4XZ 0.00000 0.00000 0.00000 0.00072 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00058 61 5 C 1S -0.00010 0.00000 0.00000 0.00000 -0.00003 62 2S 0.00216 -0.00024 0.00000 0.00000 0.00050 63 2PX 0.00000 0.00000 0.00109 0.00005 0.00000 64 2PY 0.00123 -0.00039 0.00000 0.00000 0.00105 65 2PZ 0.00094 0.00001 0.00000 0.00000 0.00029 66 3S 0.00305 -0.00073 0.00000 0.00000 0.00028 67 3PX 0.00000 0.00000 0.00070 0.00009 0.00000 68 3PY 0.00096 -0.00060 0.00000 0.00000 0.00016 69 3PZ 0.00066 -0.00032 0.00000 0.00000 0.00030 70 4XX 0.00001 -0.00001 0.00000 0.00000 -0.00002 71 4YY 0.00002 -0.00007 0.00000 0.00000 -0.00003 72 4ZZ -0.00007 0.00003 0.00000 0.00000 -0.00001 73 4XY 0.00000 0.00000 -0.00016 0.00002 0.00000 74 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 75 4YZ -0.00003 -0.00001 0.00000 0.00000 -0.00002 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00001 0.00000 0.00000 78 2PX 0.00002 0.00000 0.00003 0.00000 0.00000 79 2PY 0.00002 0.00000 0.00004 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00007 -0.00005 0.00009 0.00000 0.00000 82 3PX 0.00003 -0.00002 0.00007 0.00000 -0.00001 83 3PY 0.00011 -0.00008 0.00004 0.00000 0.00000 84 3PZ -0.00002 0.00001 0.00000 -0.00005 0.00005 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00004 0.00000 0.00003 0.00000 0.00000 96 2S 0.00054 0.00010 0.00006 0.00000 -0.00001 97 10 H 1S -0.00097 0.00747 0.00000 0.00037 0.00002 98 2S -0.00250 0.00708 0.00000 0.00012 0.00001 99 11 H 1S 0.00006 0.00000 0.00005 0.00000 0.00000 100 2S 0.00018 -0.00022 0.00022 0.00000 -0.00001 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 103 13 H 1S -0.00046 -0.00071 0.00263 0.00158 0.00071 104 2S -0.00039 -0.00171 0.00056 0.00035 0.00015 105 14 H 1S -0.00001 0.00005 0.00000 0.00000 0.00007 106 2S -0.00045 0.00091 0.00001 -0.00002 0.00021 61 62 63 64 65 61 5 C 1S 2.05057 62 2S -0.01171 0.30585 63 2PX 0.00000 0.00000 0.39556 64 2PY 0.00000 0.00000 0.00000 0.38813 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.40177 66 3S -0.03405 0.22795 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.10393 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.09597 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.10449 70 4XX -0.00134 -0.00191 0.00000 0.00000 0.00000 71 4YY -0.00123 -0.00378 0.00000 0.00000 0.00000 72 4ZZ -0.00141 -0.00045 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00019 -0.00112 -0.00030 -0.00007 77 2S -0.00020 0.00504 0.02218 0.00611 0.00144 78 2PX -0.00099 0.01925 0.04320 0.01711 0.00385 79 2PY -0.00030 0.00542 0.01653 0.00004 0.00116 80 2PZ -0.00006 0.00120 0.00344 0.00054 0.00120 81 3S 0.00022 0.00306 0.02196 0.00386 0.00053 82 3PX -0.00047 0.00926 0.00903 0.01005 0.00204 83 3PY -0.00017 0.00371 0.00344 -0.00088 -0.00005 84 3PZ -0.00009 0.00115 0.00136 -0.00015 -0.00062 85 4XX -0.00007 0.00142 -0.00058 0.00143 0.00030 86 4YY 0.00000 -0.00022 -0.00030 -0.00018 -0.00001 87 4ZZ 0.00000 -0.00015 -0.00035 -0.00007 0.00003 88 4XY -0.00006 0.00104 0.00172 -0.00004 0.00014 89 4XZ -0.00001 0.00016 0.00029 0.00013 0.00071 90 4YZ 0.00000 0.00004 0.00011 0.00000 0.00012 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00009 0.00044 0.00002 0.00002 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00007 0.00003 0.00031 0.00000 97 10 H 1S 0.00000 -0.00014 0.00000 -0.00018 -0.00031 98 2S 0.00013 -0.00241 -0.00002 -0.00264 -0.00530 99 11 H 1S -0.00170 0.02778 0.05708 0.02347 0.01731 100 2S -0.00067 0.01076 0.03650 0.01576 0.01169 101 12 H 1S 0.00000 -0.00012 -0.00019 -0.00032 -0.00002 102 2S 0.00015 -0.00233 -0.00340 -0.00552 -0.00041 103 13 H 1S 0.00000 -0.00012 -0.00008 -0.00042 0.00000 104 2S 0.00013 -0.00208 -0.00110 -0.00629 0.00001 105 14 H 1S -0.00159 0.02636 0.00195 0.00003 0.09365 106 2S -0.00043 0.00858 0.00112 0.00002 0.06135 66 67 68 69 70 66 3S 0.28464 67 3PX 0.00000 0.09149 68 3PY 0.00000 0.00000 0.07637 69 3PZ 0.00000 0.00000 0.00000 0.08499 70 4XX -0.00046 0.00000 0.00000 0.00000 0.00125 71 4YY -0.00295 0.00000 0.00000 0.00000 -0.00002 72 4ZZ -0.00026 0.00000 0.00000 0.00000 -0.00020 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.00017 -0.00161 -0.00033 -0.00008 -0.00008 77 2S 0.00557 0.02006 0.00390 0.00119 0.00163 78 2PX 0.02412 0.01378 0.01071 0.00264 -0.00005 79 2PY 0.00942 0.00978 -0.00229 0.00065 0.00153 80 2PZ 0.00283 0.00243 0.00007 0.00062 0.00031 81 3S -0.00517 0.01569 0.00143 0.00019 0.00170 82 3PX 0.00988 0.00059 0.00773 0.00162 0.00025 83 3PY 0.00587 0.00174 -0.00123 -0.00007 0.00045 84 3PZ 0.00365 0.00119 -0.00037 -0.00248 0.00031 85 4XX 0.00257 -0.00012 0.00101 0.00021 0.00010 86 4YY -0.00123 -0.00079 -0.00060 -0.00003 -0.00010 87 4ZZ -0.00027 -0.00036 0.00000 -0.00011 -0.00004 88 4XY 0.00063 0.00024 0.00002 0.00005 -0.00006 89 4XZ 0.00006 0.00002 0.00004 0.00050 -0.00003 90 4YZ 0.00002 0.00003 0.00001 0.00007 0.00000 91 7 H 1S 0.00009 0.00025 0.00002 0.00001 0.00000 92 2S 0.00148 0.00365 0.00025 0.00016 -0.00001 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00007 -0.00012 -0.00005 0.00000 0.00000 95 9 H 1S 0.00005 -0.00001 0.00018 0.00000 0.00000 96 2S 0.00073 0.00001 0.00241 0.00001 0.00000 97 10 H 1S -0.00169 -0.00020 -0.00177 -0.00201 0.00000 98 2S -0.00623 -0.00042 -0.00496 -0.00932 -0.00018 99 11 H 1S 0.03186 0.03594 0.01430 0.00988 0.00210 100 2S 0.00795 0.03430 0.01458 0.01045 0.00285 101 12 H 1S -0.00333 -0.00221 -0.00256 -0.00023 -0.00001 102 2S -0.01237 -0.00807 -0.01008 -0.00084 -0.00044 103 13 H 1S -0.00231 -0.00033 -0.00251 0.00000 0.00001 104 2S -0.00715 -0.00133 -0.00987 0.00000 0.00027 105 14 H 1S 0.03058 0.00176 0.00007 0.06164 -0.00095 106 2S 0.00317 0.00127 0.00006 0.06228 -0.00265 71 72 73 74 75 71 4YY 0.00120 72 4ZZ -0.00020 0.00192 73 4XY 0.00000 0.00000 0.00130 74 4XZ 0.00000 0.00000 0.00000 0.00072 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00058 76 6 C 1S 0.00000 0.00000 -0.00007 -0.00001 0.00000 77 2S -0.00011 -0.00033 0.00110 0.00020 0.00006 78 2PX -0.00006 -0.00047 0.00168 0.00029 0.00017 79 2PY -0.00016 -0.00015 -0.00002 0.00015 0.00000 80 2PZ 0.00002 0.00003 0.00020 0.00065 0.00018 81 3S -0.00009 -0.00074 0.00056 0.00012 0.00002 82 3PX -0.00003 -0.00073 0.00018 0.00003 0.00005 83 3PY -0.00039 0.00004 0.00011 0.00003 0.00000 84 3PZ 0.00016 -0.00026 0.00006 0.00077 0.00020 85 4XX -0.00007 -0.00002 -0.00010 -0.00003 0.00002 86 4YY 0.00002 0.00000 0.00001 0.00001 0.00000 87 4ZZ 0.00000 0.00002 -0.00002 0.00000 0.00000 88 4XY 0.00000 -0.00002 0.00002 0.00001 0.00000 89 4XZ -0.00003 -0.00001 0.00002 -0.00006 -0.00001 90 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 97 10 H 1S -0.00001 0.00005 0.00000 0.00000 0.00007 98 2S -0.00045 0.00091 0.00001 -0.00002 0.00021 99 11 H 1S -0.00046 -0.00071 0.00263 0.00158 0.00071 100 2S -0.00039 -0.00171 0.00056 0.00035 0.00015 101 12 H 1S 0.00004 0.00000 0.00003 0.00000 0.00000 102 2S 0.00054 0.00010 0.00006 0.00000 -0.00001 103 13 H 1S 0.00006 0.00000 0.00005 0.00000 0.00000 104 2S 0.00018 -0.00022 0.00022 0.00000 -0.00001 105 14 H 1S -0.00097 0.00747 0.00000 0.00037 0.00002 106 2S -0.00250 0.00708 0.00000 0.00012 0.00001 76 77 78 79 80 76 6 C 1S 2.05313 77 2S -0.01404 0.32777 78 2PX 0.00000 0.00000 0.41172 79 2PY 0.00000 0.00000 0.00000 0.41497 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.33537 81 3S -0.03054 0.21524 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.07835 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.07532 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.13373 85 4XX -0.00129 -0.00323 0.00000 0.00000 0.00000 86 4YY -0.00163 0.00220 0.00000 0.00000 0.00000 87 4ZZ -0.00090 -0.01112 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00023 -0.00077 -0.00001 -0.00001 92 2S 0.00026 -0.00360 -0.01131 -0.00006 -0.00016 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00014 0.00025 0.00027 -0.00001 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 -0.00014 0.00003 -0.00011 0.00055 99 11 H 1S 0.00000 -0.00013 -0.00052 0.00000 0.00000 100 2S 0.00014 -0.00211 -0.00712 0.00001 -0.00003 101 12 H 1S -0.00200 0.03168 0.00000 0.09693 0.00122 102 2S -0.00130 0.01396 0.00000 0.06283 0.00082 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00011 0.00017 0.00019 0.00000 105 14 H 1S 0.00000 -0.00017 -0.00028 -0.00006 -0.00015 106 2S 0.00019 -0.00314 -0.00291 -0.00084 -0.00452 81 82 83 84 85 81 3S 0.24458 82 3PX 0.00000 0.05309 83 3PY 0.00000 0.00000 0.04866 84 3PZ 0.00000 0.00000 0.00000 0.16998 85 4XX -0.00322 0.00000 0.00000 0.00000 0.00136 86 4YY 0.00313 0.00000 0.00000 0.00000 -0.00034 87 4ZZ -0.00726 0.00000 0.00000 0.00000 0.00010 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00410 -0.00227 -0.00020 -0.00002 0.00016 92 2S -0.01541 -0.01220 -0.00059 -0.00013 0.00098 93 8 H 1S 0.00011 0.00016 0.00009 -0.00001 0.00000 94 2S 0.00174 0.00179 0.00145 -0.00013 0.00001 95 9 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 96 2S 0.00016 0.00000 0.00010 0.00001 0.00000 97 10 H 1S -0.00016 -0.00009 -0.00025 0.00027 0.00000 98 2S -0.00131 -0.00004 -0.00081 0.00358 -0.00002 99 11 H 1S -0.00262 -0.00179 0.00003 -0.00006 0.00012 100 2S -0.00879 -0.00696 0.00002 -0.00027 0.00078 101 12 H 1S 0.03862 -0.00001 0.04510 0.00044 -0.00130 102 2S 0.02299 0.00000 0.04193 0.00038 -0.00354 103 13 H 1S 0.00006 0.00015 0.00001 0.00001 0.00000 104 2S 0.00093 0.00165 0.00053 0.00000 0.00001 105 14 H 1S -0.00108 -0.00220 0.00040 -0.00308 0.00000 106 2S -0.00438 -0.00436 0.00034 -0.01565 -0.00024 86 87 88 89 90 86 4YY 0.00182 87 4ZZ -0.00004 0.00093 88 4XY 0.00000 0.00000 0.00094 89 4XZ 0.00000 0.00000 0.00000 0.00074 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00022 91 7 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 92 2S -0.00043 0.00013 -0.00007 0.00002 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00001 0.00003 -0.00001 -0.00002 0.00000 99 11 H 1S -0.00001 0.00000 0.00000 0.00001 0.00000 100 2S -0.00025 -0.00005 -0.00003 0.00003 0.00000 101 12 H 1S 0.00741 -0.00072 0.00000 0.00000 0.00017 102 2S 0.00656 -0.00078 0.00000 0.00000 0.00003 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00001 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00003 0.00000 0.00009 0.00001 106 2S 0.00005 0.00036 -0.00005 0.00036 0.00001 91 92 93 94 95 91 7 H 1S 0.21739 92 2S 0.11592 0.16574 93 8 H 1S -0.00001 -0.00068 0.21739 94 2S -0.00068 -0.00373 0.11592 0.16574 95 9 H 1S 0.00000 0.00000 -0.00002 -0.00103 0.21637 96 2S 0.00000 -0.00016 -0.00114 -0.00584 0.11352 97 10 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 98 2S 0.00000 0.00001 0.00000 -0.00017 0.00021 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00014 0.00000 0.00001 0.00000 101 12 H 1S -0.00002 -0.00103 0.00000 0.00000 0.00000 102 2S -0.00114 -0.00584 0.00000 -0.00016 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 104 2S 0.00000 0.00001 0.00000 -0.00014 -0.00067 105 14 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00017 0.00000 0.00001 0.00000 96 97 98 99 100 96 2S 0.15729 97 10 H 1S 0.00020 0.21337 98 2S 0.00213 0.11382 0.16548 99 11 H 1S 0.00000 -0.00002 -0.00118 0.21525 100 2S -0.00014 -0.00090 -0.00487 0.11367 0.15703 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00067 102 2S 0.00001 0.00000 0.00003 -0.00064 -0.00284 103 13 H 1S -0.00064 -0.00046 -0.00766 0.00000 -0.00005 104 2S -0.00284 -0.00741 -0.02222 -0.00005 0.00002 105 14 H 1S 0.00000 0.00000 0.00047 -0.00046 -0.00741 106 2S 0.00003 0.00047 0.00576 -0.00766 -0.02222 101 102 103 104 105 101 12 H 1S 0.21637 102 2S 0.11352 0.15729 103 13 H 1S 0.00000 0.00000 0.21525 104 2S 0.00000 -0.00014 0.11367 0.15703 105 14 H 1S 0.00000 0.00020 -0.00002 -0.00090 0.21337 106 2S 0.00021 0.00213 -0.00118 -0.00487 0.11382 106 106 2S 0.16548 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70864 3 2PX 0.75978 4 2PY 0.73306 5 2PZ 0.57774 6 3S 0.50231 7 3PX 0.20188 8 3PY 0.20061 9 3PZ 0.43060 10 4XX 0.01005 11 4YY 0.00173 12 4ZZ -0.02346 13 4XY 0.01195 14 4XZ 0.00384 15 4YZ 0.00534 16 2 C 1S 1.99184 17 2S 0.70864 18 2PX 0.75978 19 2PY 0.73306 20 2PZ 0.57774 21 3S 0.50231 22 3PX 0.20188 23 3PY 0.20061 24 3PZ 0.43060 25 4XX 0.01005 26 4YY 0.00173 27 4ZZ -0.02346 28 4XY 0.01195 29 4XZ 0.00384 30 4YZ 0.00534 31 3 C 1S 1.99186 32 2S 0.70786 33 2PX 0.74277 34 2PY 0.73833 35 2PZ 0.56638 36 3S 0.53291 37 3PX 0.18346 38 3PY 0.23508 39 3PZ 0.41582 40 4XX 0.00014 41 4YY 0.01411 42 4ZZ -0.02353 43 4XY 0.00951 44 4XZ 0.00646 45 4YZ 0.00195 46 4 C 1S 1.99208 47 2S 0.68029 48 2PX 0.70624 49 2PY 0.69363 50 2PZ 0.71189 51 3S 0.59795 52 3PX 0.30105 53 3PY 0.25606 54 3PZ 0.33246 55 4XX 0.00163 56 4YY -0.00285 57 4ZZ 0.00724 58 4XY 0.01051 59 4XZ 0.00561 60 4YZ 0.00492 61 5 C 1S 1.99208 62 2S 0.68029 63 2PX 0.70624 64 2PY 0.69363 65 2PZ 0.71189 66 3S 0.59795 67 3PX 0.30105 68 3PY 0.25606 69 3PZ 0.33246 70 4XX 0.00163 71 4YY -0.00285 72 4ZZ 0.00724 73 4XY 0.01051 74 4XZ 0.00561 75 4YZ 0.00492 76 6 C 1S 1.99186 77 2S 0.70786 78 2PX 0.74277 79 2PY 0.73833 80 2PZ 0.56638 81 3S 0.53291 82 3PX 0.18346 83 3PY 0.23508 84 3PZ 0.41582 85 4XX 0.00014 86 4YY 0.01411 87 4ZZ -0.02353 88 4XY 0.00951 89 4XZ 0.00646 90 4YZ 0.00195 91 7 H 1S 0.53343 92 2S 0.34384 93 8 H 1S 0.53343 94 2S 0.34384 95 9 H 1S 0.53225 96 2S 0.34174 97 10 H 1S 0.52574 98 2S 0.32476 99 11 H 1S 0.53050 100 2S 0.32998 101 12 H 1S 0.53225 102 2S 0.34174 103 13 H 1S 0.53050 104 2S 0.32998 105 14 H 1S 0.52574 106 2S 0.32476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.435981 -0.032211 -0.027372 -0.035436 0.665112 2 C 0.435981 4.826546 0.665112 -0.035436 -0.027372 -0.032211 3 C -0.032211 0.665112 4.934231 0.371965 -0.028050 -0.039849 4 C -0.027372 -0.035436 0.371965 5.031065 0.372943 -0.028050 5 C -0.035436 -0.027372 -0.028050 0.372943 5.031065 0.371965 6 C 0.665112 -0.032211 -0.039849 -0.028050 0.371965 4.934231 7 H 0.361585 -0.047882 0.005827 -0.000093 0.006482 -0.050021 8 H -0.047882 0.361585 -0.050021 0.006482 -0.000093 0.005827 9 H 0.005068 -0.035830 0.361438 -0.051529 0.003777 0.000278 10 H 0.003809 -0.007369 -0.041263 0.359874 -0.036899 0.001472 11 H 0.003142 0.000777 0.003799 -0.032908 0.364904 -0.029602 12 H -0.035830 0.005068 0.000278 0.003777 -0.051529 0.361438 13 H 0.000777 0.003142 -0.029602 0.364904 -0.032908 0.003799 14 H -0.007369 0.003809 0.001472 -0.036899 0.359874 -0.041263 7 8 9 10 11 12 1 C 0.361585 -0.047882 0.005068 0.003809 0.003142 -0.035830 2 C -0.047882 0.361585 -0.035830 -0.007369 0.000777 0.005068 3 C 0.005827 -0.050021 0.361438 -0.041263 0.003799 0.000278 4 C -0.000093 0.006482 -0.051529 0.359874 -0.032908 0.003777 5 C 0.006482 -0.000093 0.003777 -0.036899 0.364904 -0.051529 6 C -0.050021 0.005827 0.000278 0.001472 -0.029602 0.361438 7 H 0.614979 -0.005102 -0.000167 0.000007 -0.000148 -0.008026 8 H -0.005102 0.614979 -0.008026 -0.000178 0.000009 -0.000167 9 H -0.000167 -0.008026 0.600692 0.002543 -0.000140 0.000013 10 H 0.000007 -0.000178 0.002543 0.606490 -0.006978 0.000035 11 H -0.000148 0.000009 -0.000140 -0.006978 0.599606 -0.004162 12 H -0.008026 -0.000167 0.000013 0.000035 -0.004162 0.600692 13 H 0.000009 -0.000148 -0.004162 -0.037742 -0.000081 -0.000140 14 H -0.000178 0.000007 0.000035 0.006698 -0.037742 0.002543 13 14 1 C 0.000777 -0.007369 2 C 0.003142 0.003809 3 C -0.029602 0.001472 4 C 0.364904 -0.036899 5 C -0.032908 0.359874 6 C 0.003799 -0.041263 7 H 0.000009 -0.000178 8 H -0.000148 0.000007 9 H -0.004162 0.000035 10 H -0.037742 0.006698 11 H -0.000081 -0.037742 12 H -0.000140 0.002543 13 H 0.599606 -0.006978 14 H -0.006978 0.606490 Mulliken charges: 1 1 C -0.115919 2 C -0.115919 3 C -0.123125 4 C -0.298724 5 C -0.298724 6 C -0.123125 7 H 0.122729 8 H 0.122729 9 H 0.126011 10 H 0.149503 11 H 0.139524 12 H 0.126011 13 H 0.139524 14 H 0.149503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.006810 3 C 0.002886 4 C -0.009697 5 C -0.009697 6 C 0.002886 APT charges: 1 1 C 0.000927 2 C 0.000927 3 C -0.029413 4 C 0.103924 5 C 0.103924 6 C -0.029413 7 H 0.001357 8 H 0.001357 9 H -0.002467 10 H -0.043327 11 H -0.031001 12 H -0.002467 13 H -0.031001 14 H -0.043327 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002284 2 C 0.002284 3 C -0.031880 4 C 0.029596 5 C 0.029596 6 C -0.031880 Electronic spatial extent (au): = 508.2421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2388 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8889 YYYY= -295.4450 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609409264D+02 E-N=-9.769113233075D+02 KE= 2.310703015786D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480501 9 O -0.734333 1.570671 10 O -0.612572 1.422424 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204782 14 O -0.437429 1.017482 15 O -0.414272 1.375257 16 O -0.409562 1.201253 17 O -0.385825 1.195927 18 O -0.364717 1.090230 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264766 25 V 0.097600 0.948797 26 V 0.139795 0.930361 27 V 0.141214 1.058672 28 V 0.153443 0.988458 29 V 0.168560 1.270643 30 V 0.173890 1.208531 31 V 0.194521 1.184216 32 V 0.212148 1.077905 33 V 0.234541 1.426754 34 V 0.256380 1.641255 35 V 0.269877 1.467273 36 V 0.342131 1.413706 37 V 0.408896 1.816893 38 V 0.482373 1.628605 39 V 0.487835 1.517305 40 V 0.530976 1.953125 41 V 0.552171 1.763347 42 V 0.582335 1.938946 43 V 0.586189 2.105784 44 V 0.601589 2.225641 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561525 48 V 0.648332 1.998515 49 V 0.661960 2.269029 50 V 0.724546 2.229229 51 V 0.734608 2.176105 52 V 0.765701 2.541463 53 V 0.833980 2.578703 54 V 0.850222 2.671701 55 V 0.851674 2.756099 56 V 0.865269 2.638507 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912473 2.524906 60 V 0.943353 2.608227 61 V 0.952761 2.654468 62 V 0.964984 2.506158 63 V 1.063317 2.192685 64 V 1.066504 2.232262 65 V 1.086373 2.133935 66 V 1.166673 2.259555 67 V 1.250755 2.325894 68 V 1.345360 2.443749 69 V 1.385947 2.442059 70 V 1.410979 2.481269 71 V 1.508579 2.637382 72 V 1.517438 2.712555 73 V 1.578981 2.734065 74 V 1.598498 2.740595 75 V 1.703700 2.741709 76 V 1.727591 3.076560 77 V 1.852888 3.098458 78 V 1.861001 3.120666 79 V 1.902087 3.181701 80 V 1.933572 3.448197 81 V 1.943595 3.337605 82 V 2.007152 3.402462 83 V 2.036411 3.319204 84 V 2.054975 3.426342 85 V 2.181406 3.483694 86 V 2.187770 3.600060 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327946 3.649376 90 V 2.383353 3.764997 91 V 2.389471 3.743272 92 V 2.520274 3.898883 93 V 2.530306 4.099591 94 V 2.559967 3.895593 95 V 2.609144 4.085040 96 V 2.679317 4.302160 97 V 2.691861 4.552066 98 V 2.744467 4.443222 99 V 2.945961 4.824676 100 V 3.174900 4.902443 101 V 4.099211 10.157296 102 V 4.160966 10.201534 103 V 4.172066 10.226327 104 V 4.373298 10.217893 105 V 4.386616 10.231129 106 V 4.602417 10.324147 Total kinetic energy from orbitals= 2.310703015786D+02 Exact polarizability: 69.200 0.000 69.202 0.000 1.586 34.742 Approx polarizability: 104.991 0.000 105.300 0.000 2.449 51.102 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 --- -12.5876 -7.8224 -4.9406 -0.0003 0.0005 0.0007 Low frequencies --- 189.1882 300.9961 480.9315 Diagonal vibrational polarizability: 0.9949469 1.1421444 3.9889885 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 -- 189.1882 300.9956 480.9315 Red. masses -- 1.7772 2.2137 2.7301 Frc consts -- 0.0375 0.1182 0.3720 IR Inten -- 0.5318 0.7632 5.2747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.09 0.02 -0.03 0.13 -0.11 0.11 0.04 2 6 -0.02 -0.01 0.09 -0.02 -0.03 0.13 0.11 0.11 0.04 3 6 -0.02 -0.01 0.05 0.00 0.00 -0.18 0.09 0.05 -0.05 4 6 0.04 -0.05 -0.14 -0.05 0.01 0.04 0.13 -0.13 0.07 5 6 0.04 0.05 0.14 0.05 0.01 0.04 -0.13 -0.13 0.07 6 6 -0.02 0.01 -0.05 0.00 0.00 -0.18 -0.09 0.05 -0.05 7 1 -0.04 0.04 -0.24 0.04 0.01 0.13 -0.17 0.06 -0.15 8 1 -0.04 -0.04 0.24 -0.04 0.01 0.13 0.17 0.06 -0.15 9 1 -0.06 -0.03 0.17 0.05 0.03 -0.45 -0.04 0.08 -0.34 10 1 0.29 -0.28 -0.18 -0.34 0.08 0.09 0.31 -0.33 0.03 11 1 -0.07 0.00 0.41 -0.07 0.00 0.29 -0.09 0.00 -0.19 12 1 -0.06 0.03 -0.17 -0.05 0.03 -0.45 0.04 0.08 -0.34 13 1 -0.07 0.00 -0.41 0.07 0.00 0.29 0.09 0.00 -0.19 14 1 0.29 0.28 0.18 0.34 0.08 0.09 -0.31 -0.33 0.03 4 5 6 A A A Frequencies -- 519.3753 572.5835 674.7484 Red. masses -- 2.1597 5.4061 1.2804 Frc consts -- 0.3433 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8366 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.17 -0.21 -0.03 -0.03 0.05 -0.04 0.02 2 6 0.00 0.02 -0.17 -0.21 0.03 0.03 -0.05 -0.04 0.02 3 6 -0.03 0.00 0.15 0.00 0.34 -0.01 -0.04 -0.01 0.06 4 6 0.01 -0.02 0.01 0.19 0.06 0.03 -0.02 0.04 0.01 5 6 0.01 0.02 -0.01 0.19 -0.06 -0.03 0.02 0.04 0.01 6 6 -0.03 0.00 -0.15 0.00 -0.34 0.01 0.04 -0.01 0.06 7 1 0.04 -0.08 0.52 -0.06 0.22 0.05 0.03 0.07 -0.43 8 1 0.04 0.08 -0.52 -0.06 -0.22 -0.05 -0.03 0.07 -0.43 9 1 -0.01 0.02 -0.02 0.07 0.36 -0.19 0.10 0.05 -0.45 10 1 0.31 -0.07 -0.04 0.18 0.07 0.03 0.19 0.02 -0.03 11 1 -0.13 0.05 0.23 0.03 0.19 -0.03 0.13 0.01 -0.16 12 1 -0.01 -0.02 0.02 0.07 -0.36 0.19 -0.10 0.05 -0.45 13 1 -0.13 -0.05 -0.23 0.03 -0.19 0.03 -0.13 0.01 -0.16 14 1 0.31 0.07 0.04 0.18 -0.07 -0.03 -0.19 0.02 -0.03 7 8 9 A A A Frequencies -- 765.2534 781.6814 858.7739 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0427 0.7945 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 -0.02 0.01 -0.04 0.13 0.08 -0.02 -0.04 2 6 -0.09 -0.06 -0.02 0.01 0.04 -0.13 0.08 0.02 0.04 3 6 -0.02 0.05 -0.08 0.01 0.05 -0.03 0.10 0.13 0.03 4 6 -0.01 0.03 0.09 0.00 0.01 -0.03 -0.20 0.16 -0.06 5 6 0.01 0.03 0.09 0.00 -0.01 0.03 -0.20 -0.16 0.06 6 6 0.02 0.05 -0.08 0.01 -0.05 0.03 0.10 -0.13 -0.03 7 1 0.13 -0.06 0.23 -0.02 0.03 -0.26 0.14 0.04 0.05 8 1 -0.13 -0.06 0.23 -0.02 -0.03 0.26 0.14 -0.04 -0.05 9 1 0.07 0.02 0.16 -0.07 -0.02 0.62 0.31 0.15 -0.06 10 1 0.22 -0.42 0.03 -0.10 0.00 -0.01 0.05 0.04 -0.10 11 1 0.13 0.16 -0.31 0.03 -0.01 -0.04 -0.25 -0.29 0.30 12 1 -0.07 0.02 0.16 -0.07 0.02 -0.62 0.31 -0.15 0.06 13 1 -0.13 0.16 -0.31 0.03 0.01 0.04 -0.25 0.29 -0.30 14 1 -0.22 -0.42 0.03 -0.10 0.00 0.01 0.05 -0.04 0.10 10 11 12 A A A Frequencies -- 938.2284 971.2257 972.5732 Red. masses -- 2.2688 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3734 0.6526 2.1747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.02 -0.12 0.20 0.06 0.02 -0.01 -0.08 2 6 0.05 -0.04 0.02 -0.12 -0.20 -0.06 -0.02 -0.01 -0.08 3 6 0.08 0.14 0.03 0.05 -0.09 0.00 -0.01 0.03 0.07 4 6 -0.15 -0.05 -0.03 0.03 0.09 -0.04 0.03 -0.02 0.00 5 6 0.15 -0.05 -0.03 0.03 -0.09 0.04 -0.03 -0.02 0.00 6 6 -0.08 0.14 0.03 0.05 0.09 0.00 0.01 0.03 0.07 7 1 -0.18 -0.24 -0.08 -0.04 0.38 0.05 0.07 -0.12 0.51 8 1 0.18 -0.24 -0.08 -0.04 -0.38 -0.05 -0.07 -0.12 0.51 9 1 0.23 0.15 0.05 0.42 -0.11 0.11 0.06 0.09 -0.43 10 1 -0.13 -0.16 -0.03 0.05 0.12 -0.04 0.02 0.08 0.01 11 1 0.33 -0.34 -0.04 0.11 -0.19 0.02 -0.01 -0.08 0.05 12 1 -0.23 0.15 0.05 0.42 0.11 -0.11 -0.06 0.09 -0.43 13 1 -0.33 -0.34 -0.04 0.11 0.19 -0.02 0.01 -0.08 0.05 14 1 0.13 -0.16 -0.03 0.05 -0.12 0.04 -0.02 0.08 0.01 13 14 15 A A A Frequencies -- 989.2772 1012.6115 1053.4392 Red. masses -- 1.2516 3.2654 1.9997 Frc consts -- 0.7217 1.9727 1.3075 IR Inten -- 0.0431 2.6495 1.1016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.08 0.17 -0.09 0.02 -0.01 0.02 0.00 2 6 -0.01 -0.02 0.08 -0.17 -0.09 0.02 -0.01 -0.02 0.00 3 6 0.01 0.01 -0.05 0.01 0.17 -0.01 0.01 -0.01 -0.10 4 6 0.00 -0.02 -0.01 0.17 -0.09 -0.03 -0.02 -0.01 0.18 5 6 0.00 0.02 0.01 -0.17 -0.09 -0.03 -0.02 0.01 -0.18 6 6 0.01 -0.01 0.05 -0.01 0.17 -0.01 0.01 0.01 0.10 7 1 0.07 -0.05 0.56 0.14 -0.04 -0.30 -0.04 0.01 -0.14 8 1 0.07 0.05 -0.56 -0.14 -0.04 -0.30 -0.04 -0.01 0.14 9 1 -0.04 -0.04 0.39 0.00 0.14 0.21 0.02 -0.04 0.14 10 1 -0.06 -0.04 0.00 -0.09 0.21 0.02 0.48 -0.12 0.09 11 1 0.01 0.03 -0.02 -0.26 -0.19 0.26 -0.28 0.02 0.29 12 1 -0.04 0.04 -0.39 0.00 0.14 0.21 0.02 0.04 -0.14 13 1 0.01 -0.03 0.02 0.26 -0.19 0.26 -0.28 -0.02 -0.29 14 1 -0.06 0.04 0.00 0.09 0.21 0.02 0.48 0.12 -0.09 16 17 18 A A A Frequencies -- 1078.0505 1182.5799 1201.1934 Red. masses -- 1.7037 1.0321 1.1379 Frc consts -- 1.1666 0.8505 0.9674 IR Inten -- 2.0316 0.0085 4.0301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 2 6 -0.01 0.06 0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 3 6 -0.05 -0.05 -0.03 0.00 0.01 0.00 0.00 0.00 -0.06 4 6 0.06 0.13 -0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.05 5 6 0.06 -0.13 0.01 -0.01 0.02 -0.02 0.01 -0.01 0.05 6 6 -0.05 0.05 0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 7 1 -0.16 -0.34 0.04 0.22 0.39 0.03 -0.04 -0.07 0.05 8 1 -0.16 0.34 -0.04 0.22 -0.39 -0.03 0.04 -0.07 0.05 9 1 -0.16 -0.05 0.04 -0.42 0.02 -0.04 -0.13 -0.01 0.07 10 1 0.21 0.26 -0.04 0.05 0.01 0.01 0.37 0.47 0.00 11 1 0.18 -0.38 0.09 0.16 -0.30 0.04 0.20 -0.23 -0.05 12 1 -0.16 0.05 -0.04 -0.42 -0.02 0.04 0.13 -0.01 0.07 13 1 0.18 0.38 -0.09 0.16 0.30 -0.04 -0.20 -0.23 -0.05 14 1 0.21 -0.26 0.04 0.05 -0.01 -0.01 -0.37 0.47 0.00 19 20 21 A A A Frequencies -- 1213.4662 1280.9257 1369.8366 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9331 5.0328 0.5168 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 0.04 0.01 0.00 -0.02 -0.04 -0.01 2 6 -0.02 0.03 -0.01 0.04 -0.01 0.00 0.02 -0.04 -0.01 3 6 0.04 -0.03 -0.01 -0.03 -0.02 -0.03 0.05 -0.01 0.01 4 6 0.00 -0.02 0.00 0.01 0.06 -0.05 0.05 0.07 0.00 5 6 0.00 -0.02 0.00 0.01 -0.06 0.05 -0.05 0.07 0.00 6 6 -0.04 -0.03 -0.01 -0.03 0.02 0.03 -0.05 -0.01 0.01 7 1 0.21 0.37 0.05 0.13 0.19 0.00 0.16 0.30 0.03 8 1 -0.21 0.37 0.05 0.13 -0.19 0.00 -0.16 0.30 0.03 9 1 0.53 -0.04 0.08 -0.20 -0.02 0.00 -0.33 0.00 -0.04 10 1 0.05 0.07 0.00 0.10 0.37 -0.06 -0.12 -0.19 0.02 11 1 0.05 -0.12 0.02 -0.27 0.42 0.00 0.23 -0.39 0.03 12 1 -0.53 -0.04 0.08 -0.20 0.02 0.00 0.33 0.00 -0.04 13 1 -0.05 -0.12 0.02 -0.27 -0.42 0.00 -0.23 -0.39 0.03 14 1 -0.05 0.07 0.00 0.10 -0.37 0.06 0.12 -0.19 0.02 22 23 24 A A A Frequencies -- 1379.4020 1418.5326 1456.0630 Red. masses -- 1.5660 1.5851 1.6795 Frc consts -- 1.7556 1.8792 2.0979 IR Inten -- 2.7516 1.4580 0.0661 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.01 -0.06 -0.01 -0.01 0.14 0.02 2 6 0.02 -0.01 0.00 0.01 -0.06 -0.01 -0.01 -0.14 -0.02 3 6 -0.03 -0.03 0.01 0.09 0.04 0.02 0.10 0.04 0.02 4 6 0.05 0.14 0.03 -0.10 -0.06 0.00 -0.01 0.00 0.00 5 6 0.05 -0.14 -0.03 0.10 -0.06 0.00 -0.01 0.00 0.00 6 6 -0.03 0.03 -0.01 -0.09 0.04 0.02 0.10 -0.04 -0.02 7 1 0.06 0.08 0.02 0.22 0.38 0.03 -0.28 -0.35 -0.03 8 1 0.06 -0.08 -0.02 -0.22 0.38 0.03 -0.28 0.35 0.03 9 1 -0.13 -0.02 -0.02 -0.30 0.06 -0.03 -0.49 0.05 -0.06 10 1 -0.26 -0.59 0.05 0.12 0.13 -0.03 -0.10 0.01 0.00 11 1 -0.12 0.10 0.00 -0.16 0.36 -0.03 -0.08 0.04 0.06 12 1 -0.13 0.02 0.02 0.30 0.06 -0.03 -0.49 -0.05 0.06 13 1 -0.12 -0.10 0.00 0.16 0.36 -0.03 -0.08 -0.04 -0.06 14 1 -0.26 0.59 -0.05 -0.12 0.13 -0.03 -0.10 -0.01 0.00 25 26 27 A A A Frequencies -- 1499.0529 1510.5902 1659.4702 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4306 1.4879 11.4632 IR Inten -- 1.7453 2.1592 1.6148 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 -0.01 0.00 0.25 0.28 0.01 2 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.25 -0.28 -0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.33 0.16 -0.03 4 6 -0.04 0.03 -0.03 0.05 -0.03 0.03 0.03 -0.03 0.02 5 6 0.04 0.03 -0.03 0.05 0.03 -0.03 0.03 0.03 -0.02 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.33 -0.16 0.03 7 1 -0.01 -0.03 0.00 0.02 0.02 0.01 0.04 -0.17 -0.04 8 1 0.01 -0.03 0.00 0.02 -0.02 -0.01 0.04 0.17 0.04 9 1 -0.01 0.00 0.00 0.06 -0.01 0.01 0.24 0.19 0.07 10 1 0.42 -0.24 -0.09 -0.43 0.21 0.09 0.10 0.03 -0.01 11 1 -0.16 -0.10 0.47 -0.15 -0.10 0.47 0.21 -0.19 -0.08 12 1 0.01 0.00 0.00 0.06 0.01 -0.01 0.24 -0.19 -0.07 13 1 0.16 -0.10 0.47 -0.15 0.10 -0.47 0.21 0.19 0.08 14 1 -0.42 -0.24 -0.09 -0.43 -0.21 -0.09 0.10 -0.03 0.01 28 29 30 A A A Frequencies -- 1724.2951 2979.8665 2991.0236 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6235 5.6396 IR Inten -- 0.5248 14.8652 63.0665 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.01 0.00 -0.01 0.00 -0.05 -0.02 0.01 -0.05 5 6 0.04 0.01 0.00 -0.01 0.00 0.05 0.02 0.01 -0.05 6 6 -0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.25 -0.15 -0.07 0.00 0.01 0.00 0.00 0.01 0.00 10 1 -0.07 0.01 0.01 0.10 -0.02 0.69 0.09 -0.01 0.68 11 1 0.12 -0.03 -0.11 0.04 0.03 0.04 -0.13 -0.08 -0.09 12 1 0.25 -0.15 -0.07 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 -0.12 -0.03 -0.11 0.04 -0.03 -0.04 0.13 -0.08 -0.09 14 1 0.07 0.01 0.01 0.10 0.02 -0.69 -0.09 -0.01 0.68 31 32 33 A A A Frequencies -- 3075.6358 3075.9600 3166.1220 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3609 41.9965 0.2022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 4 6 0.04 -0.03 -0.04 -0.04 0.03 0.03 0.00 0.00 0.00 5 6 -0.04 -0.03 -0.04 -0.04 -0.03 -0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.26 -0.09 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 -0.26 -0.09 9 1 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.42 0.05 10 1 0.03 -0.01 0.16 -0.02 0.01 -0.05 0.00 0.00 0.00 11 1 0.52 0.33 0.29 0.54 0.35 0.29 0.02 0.01 0.01 12 1 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.42 0.05 13 1 -0.52 0.33 0.29 0.54 -0.35 -0.29 -0.02 0.01 0.01 14 1 -0.03 -0.01 0.16 -0.02 -0.01 0.05 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3173.2064 3187.6908 3197.0592 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3289 58.2536 23.5383 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 -0.04 0.01 0.01 -0.05 0.02 0.01 2 6 0.03 0.02 0.01 0.04 0.01 0.01 -0.05 -0.02 -0.01 3 6 0.00 -0.05 -0.01 0.00 0.05 0.01 0.00 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.05 0.01 0.00 0.05 0.01 0.00 0.04 0.00 7 1 -0.35 0.19 0.06 0.38 -0.19 -0.07 0.50 -0.27 -0.09 8 1 -0.35 -0.19 -0.06 -0.38 -0.19 -0.07 0.50 0.27 0.09 9 1 0.00 0.57 0.06 0.00 -0.56 -0.06 0.00 0.40 0.05 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 12 1 0.00 -0.57 -0.06 0.00 -0.56 -0.06 0.00 -0.40 -0.05 13 1 -0.03 0.02 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.03715 358.00149 674.92215 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00110 Z 0.00000 -0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24194 0.12833 Rotational constants (GHZ): 5.05477 5.04116 2.67400 Zero-point vibrational energy 322399.0 (Joules/Mol) 77.05522 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.20 433.07 691.95 747.26 823.82 (Kelvin) 970.81 1101.03 1124.66 1235.58 1349.90 1397.38 1399.31 1423.35 1456.92 1515.66 1551.07 1701.47 1728.25 1745.90 1842.96 1970.89 1984.65 2040.95 2094.95 2156.80 2173.40 2387.60 2480.87 4287.36 4303.41 4425.15 4425.61 4555.34 4565.53 4586.37 4599.85 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094537 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.346 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328044D-43 -43.484069 -100.125768 Total V=0 0.994788D+13 12.997731 29.928381 Vib (Bot) 0.110805D-55 -55.955441 -128.842164 Vib (Bot) 1 0.105820D+01 0.024569 0.056571 Vib (Bot) 2 0.631471D+00 -0.199646 -0.459703 Vib (Bot) 3 0.347478D+00 -0.459073 -1.057055 Vib (Bot) 4 0.310963D+00 -0.507292 -1.168083 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336015D+01 0.526359 1.211985 Vib (V=0) 1 0.167038D+01 0.222815 0.513052 Vib (V=0) 2 0.130545D+01 0.115762 0.266551 Vib (V=0) 3 0.110888D+01 0.044886 0.103355 Vib (V=0) 4 0.108881D+01 0.036952 0.085086 Vib (V=0) 5 0.106734D+01 0.028305 0.065174 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105141D+06 5.021772 11.563058 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007863 -0.000016730 0.000001024 2 6 -0.000007853 0.000016722 -0.000001023 3 6 0.000016775 0.000000035 0.000000830 4 6 -0.000018455 -0.000010512 0.000007254 5 6 -0.000018444 0.000010513 -0.000007266 6 6 0.000016779 -0.000000012 -0.000000800 7 1 0.000001283 0.000001999 -0.000001834 8 1 0.000001283 -0.000002001 0.000001829 9 1 0.000001313 -0.000000249 0.000003137 10 1 0.000001363 0.000002021 -0.000004242 11 1 0.000005577 0.000000653 -0.000001004 12 1 0.000001313 0.000000243 -0.000003148 13 1 0.000005574 -0.000000655 0.000001005 14 1 0.000001353 -0.000002027 0.000004238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018455 RMS 0.000007576 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012462 RMS 0.000003247 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00257 0.00706 0.01187 0.01705 0.01804 Eigenvalues --- 0.02548 0.02637 0.03804 0.04123 0.04525 Eigenvalues --- 0.05234 0.07532 0.08053 0.09378 0.10157 Eigenvalues --- 0.11041 0.11483 0.12465 0.12501 0.18103 Eigenvalues --- 0.18336 0.20184 0.25969 0.27280 0.28426 Eigenvalues --- 0.31774 0.31910 0.32924 0.33641 0.33921 Eigenvalues --- 0.35731 0.35764 0.35865 0.35911 0.56511 Eigenvalues --- 0.57605 Angle between quadratic step and forces= 76.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018687 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R2 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R7 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R8 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R9 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R10 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R11 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R12 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R13 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R14 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A1 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A2 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A3 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A4 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A5 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A6 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A7 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A8 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A9 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A10 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A11 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A12 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A13 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A14 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A15 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A16 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A17 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A18 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A19 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A20 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A21 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A22 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A23 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A24 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 D1 0.24079 0.00000 0.00000 -0.00014 -0.00014 0.24065 D2 -2.92091 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D3 -2.92091 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D4 0.20058 0.00000 0.00000 -0.00013 -0.00013 0.20045 D5 0.03376 0.00000 0.00000 0.00001 0.00001 0.03376 D6 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D7 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D8 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D9 0.03376 0.00000 0.00000 0.00001 0.00001 0.03376 D10 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D11 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D12 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D13 -0.52509 0.00000 0.00000 0.00023 0.00023 -0.52487 D14 1.58536 0.00000 0.00000 0.00030 0.00030 1.58566 D15 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D16 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D17 -1.48742 0.00000 0.00000 0.00031 0.00031 -1.48711 D18 0.53607 0.00000 0.00000 0.00024 0.00024 0.53632 D19 0.73683 0.00000 0.00000 -0.00034 -0.00034 0.73648 D20 2.89512 0.00000 0.00000 -0.00038 -0.00038 2.89474 D21 -1.36247 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D22 -1.36247 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D23 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 D24 2.82143 0.00000 0.00000 -0.00040 -0.00040 2.82103 D25 2.89512 0.00000 0.00000 -0.00038 -0.00038 2.89474 D26 -1.22977 0.00000 0.00000 -0.00042 -0.00042 -1.23019 D27 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 D28 -0.52509 0.00000 0.00000 0.00023 0.00023 -0.52487 D29 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D30 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D31 0.53607 0.00000 0.00000 0.00024 0.00024 0.53632 D32 1.58536 0.00000 0.00000 0.00030 0.00030 1.58566 D33 -1.48742 0.00000 0.00000 0.00031 0.00031 -1.48711 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000616 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-4.684864D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5397 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1036 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0964 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0964 -DE/DX = 0.0 ! ! R13 R(5,14) 1.1036 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5487 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7261 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7151 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5487 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7261 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4049 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.8079 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.6676 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9048 -DE/DX = 0.0 ! ! A11 A(3,4,10) 108.4323 -DE/DX = 0.0 ! ! A12 A(3,4,13) 110.8645 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.5317 -DE/DX = 0.0 ! ! A14 A(5,4,13) 109.9451 -DE/DX = 0.0 ! ! A15 A(10,4,13) 105.9696 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9048 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.9451 -DE/DX = 0.0 ! ! A18 A(4,5,14) 109.5317 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.8645 -DE/DX = 0.0 ! ! A20 A(6,5,14) 108.4323 -DE/DX = 0.0 ! ! A21 A(11,5,14) 105.9697 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4049 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.8079 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.6676 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 13.7962 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -167.3557 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -167.3557 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 11.4925 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.9341 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 177.9059 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -176.8888 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.917 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9341 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 177.9059 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -176.8888 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.917 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -30.0857 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 90.8343 -DE/DX = 0.0 ! ! D15 D(2,3,4,13) -153.2283 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 153.8573 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -85.2227 -DE/DX = 0.0 ! ! D18 D(9,3,4,13) 30.7148 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 42.217 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 165.8783 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -78.0635 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -78.0635 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 45.5977 -DE/DX = 0.0 ! ! D24 D(10,4,5,14) 161.6559 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) 165.8783 -DE/DX = 0.0 ! ! D26 D(13,4,5,11) -70.4605 -DE/DX = 0.0 ! ! D27 D(13,4,5,14) 45.5977 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -30.0857 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 153.8573 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -153.2283 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 30.7147 -DE/DX = 0.0 ! ! D32 D(14,5,6,1) 90.8343 -DE/DX = 0.0 ! ! D33 D(14,5,6,12) -85.2227 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RB3LYP|6-31G(d)|C6H8|HA3915|20-Feb -2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-1.6136431712,0.0504238837,0.03830 09704|C,-1.613586259,1.4982965322,-0.1990591883|C,-2.7600894687,2.1978 787914,-0.1731754731|C,-4.0690444748,1.5105914735,0.1449117728|C,-4.06 91053303,0.0383255226,-0.305648715|C,-2.7602026011,-0.6490666201,0.012 4271997|H,-0.6629624154,-0.4471353993,0.2168034677|H,-0.6628672194,1.9 957797697,-0.3775697371|H,-2.7580125243,3.2764286219,-0.3153887765|H,- 4.2348356548,1.5629364747,1.2347807295|H,-4.9109687865,-0.493240654,0. 1534069825|H,-2.7582108046,-1.7276165536,0.1546408711|H,-4.9108692693, 2.0422250032,-0.3141368354|H,-4.2349099206,-0.0140060258,-1.3955162683 ||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD=1.175e-009|R MSF=7.576e-006|ZeroPoint=0.1227953|Thermal=0.1279737|Dipole=-0.1485154 ,0.000006,0.0000007|DipoleDeriv=0.0243574,-0.2339461,0.0329949,-0.0641 713,0.0983203,-0.0341663,0.0340321,-0.0891817,-0.1198958,0.0243807,0.2 339513,-0.0329988,0.0641769,0.0982965,-0.0341642,-0.0340404,-0.0891812 ,-0.1198952,0.0873566,-0.0287935,-0.0560466,0.0292432,-0.010417,-0.052 3504,-0.113767,0.0562223,-0.1651795,0.081567,-0.0751811,0.0301512,-0.0 567058,0.0242036,-0.0014491,0.0380637,-0.0357122,0.2060007,0.0815771,0 .0751762,-0.0301503,0.0567012,0.0241931,-0.0014472,-0.0380654,-0.03570 98,0.2060012,0.0873581,0.0287862,0.0560402,-0.0292515,-0.0104171,-0.05 23547,0.1137692,0.0562126,-0.1651809,-0.1032226,0.0799268,-0.0326579,0 .0712041,-0.0043086,0.0254433,-0.0292725,0.037856,0.111602,-0.1032342, -0.0799186,0.0326618,-0.071196,-0.0042965,0.0254413,0.0292774,0.037854 3,0.1116014,0.021713,-0.0104947,0.0103296,-0.0182749,-0.1390122,0.0327 333,0.0233196,0.0386716,0.1098982,-0.0132766,0.0292779,0.0341923,-0.06 62536,0.0502652,-0.0019533,0.0791576,-0.0556785,-0.1669688,-0.0985144, -0.0832877,0.0476928,-0.0800214,-0.0190309,0.0317406,0.0799965,0.04781 97,0.0245424,0.021715,0.0104822,-0.0103262,0.0182623,-0.1390145,0.0327 34,-0.0233157,0.0386735,0.1098985,-0.0985024,0.0832945,-0.0476893,0.08 0028,-0.019044,0.0317437,-0.0799916,0.0478254,0.0245435,-0.0132746,-0. 0292732,-0.0341937,0.0662587,0.0502622,-0.0019511,-0.0791633,-0.055671 9,-0.1669678|Polar=69.1999706,-0.0000133,69.1247788,-0.0002396,-2.2736 483,34.8189893|PG=C01 [X(C6H8)]|NImag=0||0.81297986,0.06286089,0.61324 901,0.06167116,-0.06848162,0.14344118,-0.11076477,-0.01522356,0.003189 37,0.81296876,0.01521398,-0.23397233,0.03241719,-0.06287747,0.61325909 ,-0.00318641,0.03241756,-0.06725237,-0.06168240,-0.06847610,0.14344223 ,0.01112432,0.02958940,-0.00268737,-0.40995661,0.16905757,0.01280300,0 .69174167,0.02561626,-0.03524580,0.00186822,0.18488782,-0.21813242,0.0 0284597,-0.13950553,0.70608207,-0.00148121,0.00684867,0.00727182,0.015 66572,-0.00074071,-0.05455083,-0.05700199,-0.06446668,0.15534853,-0.00 134721,-0.00433694,-0.00137888,-0.03340734,-0.00673242,0.01083441,-0.1 7536254,-0.04556045,0.02341009,0.54168564,-0.00267179,0.00116554,-0.00 227193,0.01075742,0.01437994,-0.00344067,-0.04747402,-0.11599910,0.017 79962,-0.04831292,0.47859900,-0.00238857,-0.00049667,-0.00683411,0.006 15950,0.00069263,0.00335224,0.02094026,0.01124867,-0.07596317,0.028224 96,-0.01864934,0.53414236,-0.03340781,0.00673625,-0.01083437,-0.001346 62,0.00433713,0.00137865,0.00225464,-0.02904758,-0.00598899,-0.0818802 8,0.00031874,-0.00312015,0.54169291,-0.01075362,0.01438026,-0.00343971 ,0.00267197,0.00116498,-0.00227206,-0.00809253,-0.02117295,-0.00145232 ,-0.00032619,-0.17121992,-0.03354243,0.04830774,0.47859127,-0.00615913 ,0.00069306,0.00335239,0.00238848,-0.00049690,-0.00683414,-0.00185995, 0.00972296,0.00619992,0.00311740,-0.03354269,-0.09039660,-0.02822654,- 0.01864753,0.53414284,-0.40998516,-0.16904221,-0.01279970,0.01111993,- 0.02959305,0.00268748,-0.00917077,0.00751618,-0.00414317,0.00225768,0. 00809064,0.00186076,-0.17535547,0.04747892,-0.02093849,0.69176493,-0.1 8487243,-0.21810408,0.00284861,-0.02561995,-0.03524138,0.00186823,-0.0 0751537,0.00086832,0.00127012,0.02904578,-0.02117592,0.00972256,0.0455 6529,-0.11600655,0.01124996,0.13950612,0.70605972,-0.01566269,-0.00073 796,-0.05455060,0.00148173,0.00684881,0.00727179,0.00414335,0.00126973 ,-0.00000489,0.00598891,-0.00145287,0.00619985,-0.02340781,0.01780109, -0.07596279,0.05699217,-0.06447259,0.15534758,-0.26826013,0.11053133,- 0.04087763,0.00350576,-0.00260529,0.00068320,0.00080237,-0.00065744,-0 .00015939,0.00048018,-0.00047161,-0.00008854,-0.00111114,-0.00429436,- 0.00009081,-0.02164095,0.01532826,-0.00561917,0.28593408,0.11200961,-0 .11690674,0.02578523,0.02865752,-0.00986098,0.00423547,-0.00235288,-0. 00546863,0.00161400,-0.00052342,-0.00011776,0.00018472,-0.00251695,-0. 00160920,0.00182015,-0.01708029,0.01180833,-0.00346423,-0.11885765,0.1 2049661,-0.04068190,0.02609344,-0.04472862,-0.00416515,0.00034950,0.00 136468,0.00048638,0.00172054,0.00081453,-0.00058676,0.00006170,-0.0004 7773,-0.00189890,0.00090306,0.01213939,-0.00067631,0.00031169,0.003806 34,0.04586617,-0.02773139,0.03422190,0.00350371,0.00260422,-0.00068288 ,-0.26827724,-0.11051901,0.04088158,-0.02164075,-0.01532558,0.00561911 ,-0.00111057,0.00429433,0.00009107,0.00048027,0.00047156,0.00008855,0. 00080261,0.00065696,0.00015952,0.00061295,-0.00063427,-0.00007081,0.28 595232,-0.02865856,-0.00985889,0.00423577,-0.11199729,-0.11688894,0.02 578291,0.01708294,0.01180819,-0.00346483,0.00251693,-0.00160975,0.0018 2012,0.00052338,-0.00011784,0.00018471,0.00235239,-0.00546887,0.001613 97,0.00063429,0.00100859,-0.00040636,0.11884418,0.12047760,0.00416515, 0.00034915,0.00136465,0.04068588,0.02609111,-0.04472931,0.00067655,0.0 0031177,0.00380628,0.00189909,0.00090287,0.01213937,0.00058675,0.00006 165,-0.00047774,-0.00048624,0.00172058,0.00081453,0.00007077,-0.000406 36,-0.00047436,-0.04587052,-0.02772873,0.03422268,-0.00412013,0.000847 17,0.00163090,0.00359089,0.03001642,-0.00370469,-0.05660652,-0.0034921 8,0.00462266,0.00277655,-0.02591293,0.00123573,-0.00479772,-0.00084901 ,0.00289799,-0.00057248,0.00052471,-0.00031047,0.00010173,0.00144132,- 0.00026724,0.00107539,-0.00036752,-0.00095994,0.05702514,0.00369782,0. 00123105,0.00128058,-0.00297203,-0.01342207,0.00304529,0.00094806,-0.3 3094643,0.03937902,0.00211185,-0.00852399,0.00034342,-0.00235064,0.000 82306,0.00166878,-0.00002031,0.00078835,-0.00023516,-0.00016782,-0.000 88384,0.00008672,0.00021155,0.00095481,-0.00119367,-0.00072262,0.35058 769,0.00175258,0.00071916,0.01107676,-0.00110288,0.00026726,0.00555857 ,0.00613706,0.03975022,-0.03972246,-0.00321962,0.00463695,0.00275160,0 .00017239,0.00133309,0.00084021,0.00109679,0.00031650,-0.00088223,-0.0 0012992,-0.00061710,0.00037306,-0.00081762,-0.00121795,-0.00689478,-0. 00427669,-0.04369379,0.02830889,0.00057766,-0.00095895,0.00102667,-0.0 0143018,-0.00258385,0.00070325,-0.01019421,0.00100927,0.03014863,-0.05 156240,0.00420749,0.03658227,-0.00006753,-0.00042004,-0.00011673,0.000 31302,0.00007035,-0.00076433,-0.00001853,0.00010323,-0.00003933,-0.000 48796,-0.00022782,-0.00245735,-0.00035465,-0.00062042,-0.00028792,0.05 719831,0.00088771,-0.00009899,0.00201984,-0.00057721,-0.00019617,0.000 23047,-0.00287198,0.00218898,0.01406864,0.00191343,-0.04905454,-0.0060 2025,0.00203734,-0.00220082,-0.03335331,-0.00138553,0.00176820,0.00052 835,0.00005071,0.00005034,-0.00013453,-0.00017877,-0.00015570,-0.00119 836,-0.00015035,-0.00057840,-0.00097456,0.00177553,0.05251565,-0.00080 988,-0.00256315,0.00026466,-0.00204643,0.00395306,0.00067138,0.0088120 9,0.00231294,-0.00476793,0.02925066,-0.01155861,-0.28290992,0.00004351 ,-0.00147909,-0.01017010,0.00136673,0.00015324,-0.00041221,0.00004214, -0.00004703,0.00001198,0.00015770,-0.00000246,0.00016493,0.00080418,0. 00017541,-0.00063741,-0.03821333,0.01190179,0.31085988,-0.00305004,0.0 0459591,-0.00082201,0.00059091,0.00076965,0.00043699,0.00066637,0.0000 3938,0.00022929,0.00156513,0.00078717,-0.00085292,-0.19924349,-0.09511 049,0.08586571,-0.02339866,-0.01511211,0.01199509,-0.00099304,-0.00094 678,-0.00134213,-0.00000081,-0.00010520,0.00004108,0.00006269,0.000110 56,-0.00003144,0.00051391,-0.00002916,-0.00063168,0.21782160,0.0028948 2,-0.00193552,0.00091355,-0.00022738,-0.00028722,-0.00045125,0.0031409 0,-0.00563357,-0.00240238,-0.02588839,-0.01610040,0.01277162,-0.095771 76,-0.10894994,0.05360321,0.01341515,0.00909499,-0.00874733,0.00044489 ,0.00050607,0.00098998,-0.00009746,0.00017816,0.00014795,-0.00166169,- 0.00070520,0.00064894,-0.00030376,0.00210045,0.00002713,0.10281746,0.1 2011111,-0.00036510,0.00141520,0.00014535,0.00000364,-0.00047717,0.000 21898,0.00038681,-0.00269066,-0.00007516,-0.00990434,-0.00681176,0.003 34661,0.08742520,0.05446653,-0.09602208,-0.00962744,-0.00436272,0.0029 3777,-0.00035737,-0.00017500,-0.00031762,-0.00000079,0.00002201,-0.000 00366,-0.00059417,-0.00027601,0.00046488,-0.00070818,0.00026234,0.0011 6362,-0.09308357,-0.05757588,0.10286637,0.00358877,-0.03001778,0.00370 496,-0.00412052,-0.00084673,-0.00163066,-0.00057253,-0.00052460,0.0003 1045,-0.00479749,0.00084947,-0.00289781,0.00277847,0.02591206,-0.00123 571,-0.05660641,0.00347055,-0.00461936,0.00107542,0.00036750,0.0009597 8,0.00010163,-0.00144141,0.00026725,0.00036269,0.00000457,0.00021989,0 .00011600,0.00021265,0.00014450,0.00134043,-0.00054399,0.00071378,0.05 702532,0.00297069,-0.01341990,0.00304497,-0.00369738,0.00123141,0.0012 8075,0.00002042,0.00078839,-0.00023518,0.00235110,0.00082280,0.0016689 9,-0.00211275,-0.00852589,0.00034354,-0.00096969,-0.33094663,0.0393795 0,-0.00021157,0.00095480,-0.00119375,0.00016774,-0.00088374,0.00008669 ,-0.00000461,-0.00011137,-0.00017305,0.00001360,-0.00011246,-0.0001245 2,0.00021692,0.00089881,-0.00028312,0.00074575,0.35058756,0.00110291,0 .00026743,0.00555852,-0.00175239,0.00071931,0.01107679,-0.00109677,0.0 0031659,-0.00088223,-0.00017224,0.00133310,0.00084024,0.00321999,0.004 63647,0.00275158,-0.00613372,0.03975080,-0.03972239,0.00081746,-0.0012 1801,-0.00689479,0.00012987,-0.00061710,0.00037306,-0.00021992,-0.0001 7303,-0.00157820,0.00001615,-0.00085196,-0.00009814,-0.00050362,-0.000 14369,0.00043925,0.00427294,-0.04369425,0.02830884,0.00059086,-0.00076 972,-0.00043703,-0.00305063,-0.00459581,0.00082211,-0.02339855,0.01511 468,-0.01199557,-0.19922967,0.09511816,-0.08586055,0.00156723,-0.00078 864,0.00085396,0.00066611,-0.00003990,-0.00022949,-0.00000080,0.000105 21,-0.00004106,-0.00099298,0.00094690,0.00134221,0.00134045,-0.0002169 6,0.00050360,0.00413700,-0.00242862,0.00111136,-0.00001251,0.00046178, 0.00018928,0.00006282,-0.00011062,0.00003150,0.21780671,0.00022731,-0. 00028718,-0.00045122,-0.00289472,-0.00193492,0.00091351,-0.01341262,0. 00909485,-0.00874626,0.09577943,-0.10896520,0.05360927,0.02588709,-0.0 1610242,0.01277133,-0.00314143,-0.00563332,-0.00240233,0.00009748,0.00 017814,0.00014795,-0.00044476,0.00050603,0.00098988,0.00054395,0.00089 879,-0.00014373,-0.00131972,0.00070299,-0.00011652,-0.00046177,0.00001 958,0.00033457,0.00166163,-0.00070532,0.00064892,-0.10282576,0.1201275 5,-0.00000368,-0.00047716,0.00021898,0.00036524,0.00141521,0.00014534, 0.00962731,-0.00436362,0.00293780,-0.08741997,0.05447273,-0.09602062,0 .00990381,-0.00681255,0.00334651,-0.00038703,-0.00269063,-0.00007515,0 .00000079,0.00002201,-0.00000365,0.00035737,-0.00017504,-0.00031764,-0 .00071381,-0.00028306,0.00043925,-0.02592113,0.01615376,-0.01513452,-0 .00018925,0.00033458,-0.00002960,0.00059415,-0.00027606,0.00046488,0.0 9307799,-0.05758245,0.10286481,-0.00142992,0.00258398,-0.00070321,0.00 057766,0.00095887,-0.00102651,0.00031312,-0.00007023,0.00076437,-0.000 06766,0.00041985,0.00011398,-0.05156345,-0.00420739,-0.03658471,-0.010 19439,-0.00100825,-0.03014745,-0.00048791,0.00022784,0.00245726,-0.000 01855,-0.00010322,0.00003932,0.00011598,-0.00001362,-0.00001622,0.0012 5957,0.00074424,-0.00003155,0.00413751,0.00131944,0.02592226,-0.000354 59,0.00062041,0.00028784,0.00051395,0.00030389,0.00070821,0.05719867,0 .00057731,-0.00019643,0.00023052,-0.00088775,-0.00009899,0.00201993,0. 00138565,0.00176809,0.00052828,-0.00203779,-0.00220069,-0.03335331,-0. 00191328,-0.04905404,-0.00601726,0.00287310,0.00218883,0.01407103,0.00 017878,-0.00015574,-0.00119856,-0.00005070,0.00005036,-0.00013453,-0.0 0021268,-0.00011245,-0.00085196,-0.00074492,-0.00692953,-0.00263221,0. 00242848,0.00070269,0.01615166,0.00015033,-0.00057846,-0.00097458,0.00 002929,0.00210042,0.00026228,-0.00177581,0.05251594,0.00204676,0.00395 288,0.00067137,0.00080968,-0.00256322,0.00026466,-0.00136673,0.0001533 5,-0.00041221,-0.00004372,-0.00147910,-0.01017011,-0.02925355,-0.01155 619,-0.28290938,-0.00881186,0.00231365,-0.00476759,-0.00015770,-0.0000 0245,0.00016491,-0.00004214,-0.00004702,0.00001198,-0.00014451,-0.0001 2451,-0.00009814,0.00003134,-0.00263222,0.00099378,-0.00111154,-0.0001 1644,-0.01513472,-0.00080417,0.00017547,-0.00063741,0.00063169,0.00002 708,0.00116361,0.03821643,0.01189871,0.31085925||0.00000786,0.00001673 ,-0.00000102,0.00000785,-0.00001672,0.00000102,-0.00001677,-0.00000003 ,-0.00000083,0.00001845,0.00001051,-0.00000725,0.00001844,-0.00001051, 0.00000727,-0.00001678,0.00000001,0.00000080,-0.00000128,-0.00000200,0 .00000183,-0.00000128,0.00000200,-0.00000183,-0.00000131,0.00000025,-0 .00000314,-0.00000136,-0.00000202,0.00000424,-0.00000558,-0.00000065,0 .00000100,-0.00000131,-0.00000024,0.00000315,-0.00000557,0.00000066,-0 .00000101,-0.00000135,0.00000203,-0.00000424|||@ IT IS NOT EASY TO DESCRIBE THE SEA WITH THE MOUTH -- KOKYU Job cpu time: 0 days 0 hours 2 minutes 13.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 15:05:11 2018.