Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8288. 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 06-Mar-2018 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX2_M2\diene_631G_jmol.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity gfprint integral=g rid=ultrafine pop=full ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 -0.06192 0.10836 0. C -0.06191 -1.34397 -0.20836 C 1.08462 -2.04284 -0.1685 C 2.39355 -1.34928 0.13577 C 2.39354 0.11369 -0.34414 C 1.08461 0.80724 -0.03986 H -1.01262 0.60935 0.16852 H -1.01261 -1.84497 -0.37689 H 1.08259 -3.12402 -0.28912 H 2.55935 -1.37981 1.22647 H 3.23538 0.65436 0.1042 H 1.08257 1.88842 0.08076 H 2.55934 0.14422 -1.43483 H 3.23539 -1.88994 -0.31256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 estimate D2E/DX2 ! ! R2 R(1,6) 1.3433 estimate D2E/DX2 ! ! R3 R(1,7) 1.0878 estimate D2E/DX2 ! ! R4 R(2,3) 1.3433 estimate D2E/DX2 ! ! R5 R(2,8) 1.0878 estimate D2E/DX2 ! ! R6 R(3,4) 1.5123 estimate D2E/DX2 ! ! R7 R(3,9) 1.0879 estimate D2E/DX2 ! ! R8 R(4,5) 1.5397 estimate D2E/DX2 ! ! R9 R(4,10) 1.1036 estimate D2E/DX2 ! ! R10 R(4,14) 1.0964 estimate D2E/DX2 ! ! R11 R(5,6) 1.5123 estimate D2E/DX2 ! ! R12 R(5,11) 1.0964 estimate D2E/DX2 ! ! R13 R(5,13) 1.1036 estimate D2E/DX2 ! ! R14 R(6,12) 1.0879 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.715 estimate D2E/DX2 ! ! A2 A(2,1,7) 118.5486 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.7262 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.7151 estimate D2E/DX2 ! ! A5 A(1,2,8) 118.5486 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.7262 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.405 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.8079 estimate D2E/DX2 ! ! A9 A(4,3,9) 118.6676 estimate D2E/DX2 ! ! A10 A(3,4,5) 111.9048 estimate D2E/DX2 ! ! A11 A(3,4,10) 108.4323 estimate D2E/DX2 ! ! A12 A(3,4,14) 110.8645 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.5317 estimate D2E/DX2 ! ! A14 A(5,4,14) 109.9451 estimate D2E/DX2 ! ! A15 A(10,4,14) 105.9696 estimate D2E/DX2 ! ! A16 A(4,5,6) 111.9048 estimate D2E/DX2 ! ! A17 A(4,5,11) 109.9452 estimate D2E/DX2 ! ! A18 A(4,5,13) 109.5317 estimate D2E/DX2 ! ! A19 A(6,5,11) 110.8645 estimate D2E/DX2 ! ! A20 A(6,5,13) 108.4323 estimate D2E/DX2 ! ! A21 A(11,5,13) 105.9697 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.4049 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.8079 estimate D2E/DX2 ! ! A24 A(5,6,12) 118.6676 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 13.7962 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -167.3557 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -167.3556 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 11.4925 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 1.9342 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 177.906 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -176.8888 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -0.917 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 1.9341 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 177.9059 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -176.8888 estimate D2E/DX2 ! ! D12 D(8,2,3,9) -0.917 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -30.0856 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 90.8344 estimate D2E/DX2 ! ! D15 D(2,3,4,14) -153.2282 estimate D2E/DX2 ! ! D16 D(9,3,4,5) 153.8574 estimate D2E/DX2 ! ! D17 D(9,3,4,10) -85.2226 estimate D2E/DX2 ! ! D18 D(9,3,4,14) 30.7148 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 42.217 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 165.8782 estimate D2E/DX2 ! ! D21 D(3,4,5,13) -78.0635 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -78.0636 estimate D2E/DX2 ! ! D23 D(10,4,5,11) 45.5976 estimate D2E/DX2 ! ! D24 D(10,4,5,13) 161.6559 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 165.8782 estimate D2E/DX2 ! ! D26 D(14,4,5,11) -70.4606 estimate D2E/DX2 ! ! D27 D(14,4,5,13) 45.5977 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -30.0857 estimate D2E/DX2 ! ! D29 D(4,5,6,12) 153.8573 estimate D2E/DX2 ! ! D30 D(11,5,6,1) -153.2283 estimate D2E/DX2 ! ! D31 D(11,5,6,12) 30.7147 estimate D2E/DX2 ! ! D32 D(13,5,6,1) 90.8342 estimate D2E/DX2 ! ! D33 D(13,5,6,12) -85.2227 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 -0.061920 0.108359 0.000000 2 6 0 -0.061913 -1.343971 -0.208362 3 6 0 1.084622 -2.042844 -0.168501 4 6 0 2.393548 -1.349276 0.135773 5 6 0 2.393541 0.113687 -0.344135 6 6 0 1.084609 0.807243 -0.039860 7 1 0 -1.012623 0.609345 0.168523 8 1 0 -1.012611 -1.844966 -0.376885 9 1 0 1.082593 -3.124022 -0.289120 10 1 0 2.559347 -1.379812 1.226470 11 1 0 3.235382 0.654364 0.104196 12 1 0 1.082569 1.888421 0.080760 13 1 0 2.559338 0.144224 -1.434832 14 1 0 3.235394 -1.889944 -0.312559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343336 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 1.087761 2.204844 3.397959 3.929283 3.480006 8 H 2.204843 1.087760 2.116828 3.480006 3.929282 9 H 3.441189 2.117781 1.087887 2.246967 3.493475 10 H 3.254215 2.988482 2.135502 1.103649 2.173668 11 H 3.343826 3.868227 3.460500 2.173535 1.096371 12 H 2.117781 3.441190 3.939160 3.493476 2.246968 13 H 2.988481 3.254213 2.926029 2.173667 1.103649 14 H 3.868227 3.343826 2.161007 1.096370 2.173534 6 7 8 9 10 6 C 0.000000 7 H 2.116829 0.000000 8 H 3.397959 2.514182 0.000000 9 H 3.939160 4.305507 2.456331 0.000000 10 H 2.926030 4.223146 3.942841 2.742277 0.000000 11 H 2.161006 4.248730 4.952123 4.366394 2.419586 12 H 1.087888 2.456331 4.305507 5.026072 3.764953 13 H 2.135502 3.942839 4.223144 3.764952 3.066792 14 H 3.460500 4.952123 4.248729 2.481542 1.756669 11 12 13 14 11 H 0.000000 12 H 2.481542 0.000000 13 H 1.756669 2.742278 0.000000 14 H 2.578214 4.366394 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 -0.726166 0.104181 3 6 0 0.113664 -1.425043 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 -0.064321 7 1 0 2.210897 1.227154 -0.272704 8 1 0 2.210895 -1.227157 0.272704 9 1 0 0.115698 -2.506221 0.184939 10 1 0 -1.361064 -0.762018 -1.330651 11 1 0 -2.037107 1.272155 -0.208377 12 1 0 0.115700 2.506222 -0.184941 13 1 0 -1.361061 0.762018 1.330651 14 1 0 -2.037108 -1.272153 0.208378 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547711 5.0411563 2.6739991 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.381425383892 1.372251814203 -0.196873257612 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 2.381425383892 1.372251814203 -0.196873257612 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 2.381425383892 1.372251814203 -0.196873257612 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.381425383892 1.372251814203 -0.196873257612 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.381423783433 -1.372254140402 0.196873858888 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 2.381423783433 -1.372254140402 0.196873858888 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 2.381423783433 -1.372254140402 0.196873858888 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.381423783433 -1.372254140402 0.196873858888 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.214794116718 -2.692941891423 0.121547485505 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 0.214794116718 -2.692941891423 0.121547485505 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 0.214794116718 -2.692941891423 0.121547485505 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.214794116718 -2.692941891423 0.121547485505 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.258723104308 -1.382298796407 -0.453447043852 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 -2.258723104308 -1.382298796407 -0.453447043852 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 -2.258723104308 -1.382298796407 -0.453447043852 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.258723104308 -1.382298796407 -0.453447043852 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.258721588978 1.382300616169 0.453447645129 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 -2.258721588978 1.382300616169 0.453447645129 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 -2.258721588978 1.382300616169 0.453447645129 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.258721588978 1.382300616169 0.453447645129 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 0.214795864831 2.692941993530 -0.121548773955 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 0.214795864831 2.692941993530 -0.121548773955 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 0.214795864831 2.692941993530 -0.121548773955 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 0.214795864831 2.692941993530 -0.121548773955 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 4.177989676602 2.318985762109 -0.515335574704 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 4.177989676602 2.318985762109 -0.515335574704 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 4.177986649559 -2.318989872874 0.515336175981 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 4.177986649559 -2.318989872874 0.515336175981 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 0.218637027154 -4.736072196061 0.349484361928 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 0.218637027154 -4.736072196061 0.349484361928 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -2.572037562934 -1.440004801018 -2.514565667812 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 -2.572037562934 -1.440004801018 -2.514565667812 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -3.849574855159 2.404025332575 -0.393775161754 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 -3.849574855159 2.404025332575 -0.393775161754 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.218642250030 4.736072330746 -0.349487540104 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 0.218642250030 4.736072330746 -0.349487540104 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.572032757115 1.440005855687 2.514566269089 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 -2.572032757115 1.440005855687 2.514566269089 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.849577161670 -2.404019985188 0.393777652757 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 -3.849577161670 -2.404019985188 0.393777652757 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 218.5609449829 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 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) = -233.418911872 A.U. after 12 cycles NFock= 12 Conv=0.35D-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 -- -10.18492 -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 -- -0.01710 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 0.48783 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 1.25075 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 0.11423 -0.10096 0.69267 2 2S -0.00011 0.00020 0.00518 -0.00467 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 0.00255 -0.00298 -0.00823 7 3PX -0.00016 0.00101 -0.00166 0.00202 0.00131 8 3PY 0.00034 0.00138 0.00028 -0.00033 -0.00074 9 3PZ -0.00002 -0.00014 0.00023 -0.00017 -0.00014 10 4XX 0.00000 0.00005 -0.00124 0.00113 -0.00652 11 4YY 0.00001 0.00000 -0.00130 0.00113 -0.00680 12 4ZZ -0.00011 0.00004 -0.00124 0.00106 -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 0.11325 0.10206 0.69256 17 2S -0.00011 -0.00020 0.00514 0.00472 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 0.00252 0.00300 -0.00822 22 3PX -0.00016 -0.00101 -0.00164 -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 -0.00128 -0.00114 -0.00680 27 4ZZ -0.00011 -0.00004 -0.00123 -0.00108 -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 0.68896 0.69748 -0.11408 32 2S 0.00084 -0.00113 0.03427 0.03470 -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 -0.01044 -0.01078 0.00523 37 3PX -0.00192 0.00161 -0.00001 0.00002 0.00117 38 3PY 0.00130 -0.00170 -0.00187 -0.00163 0.00154 39 3PZ -0.00036 0.00042 0.00038 0.00025 -0.00013 40 4XX -0.00050 0.00047 -0.00635 -0.00650 0.00087 41 4YY -0.00030 0.00034 -0.00643 -0.00651 0.00094 42 4ZZ -0.00041 0.00031 -0.00662 -0.00668 0.00096 43 4XY 0.00007 -0.00012 0.00011 0.00009 -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 0.70176 -0.70181 -0.02268 -0.02504 0.00257 47 2S 0.03531 -0.03572 -0.00136 -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 0.00279 0.00304 -0.00067 52 3PX -0.00104 0.00116 0.00163 0.00117 -0.00021 53 3PY 0.00112 0.00207 -0.00003 -0.00056 0.00004 54 3PZ 0.00020 0.00101 -0.00015 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 0.00012 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 0.70171 0.70187 -0.02292 0.02482 0.00257 62 2S 0.03531 0.03572 -0.00138 0.00124 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 0.00282 -0.00301 -0.00067 67 3PX -0.00104 -0.00116 0.00164 -0.00115 -0.00021 68 3PY -0.00112 0.00207 0.00004 -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 0.69566 -0.69080 -0.11410 77 2S 0.00084 0.00113 0.03460 -0.03437 -0.00615 78 2PX 0.00013 0.00007 -0.00008 0.00010 -0.00020 79 2PY 0.00013 -0.00001 -0.00011 0.00010 0.00021 80 2PZ -0.00001 -0.00003 0.00002 -0.00005 -0.00002 81 3S 0.00313 0.00423 -0.01054 0.01067 0.00524 82 3PX -0.00192 -0.00161 -0.00001 -0.00002 0.00117 83 3PY -0.00130 -0.00170 0.00188 -0.00161 -0.00154 84 3PZ 0.00036 0.00042 -0.00038 0.00025 0.00013 85 4XX -0.00050 -0.00047 -0.00641 0.00644 0.00087 86 4YY -0.00030 -0.00034 -0.00649 0.00645 0.00094 87 4ZZ -0.00041 -0.00031 -0.00668 0.00662 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 0.00042 0.00116 95 9 H 1S -0.00007 0.00005 -0.00031 -0.00028 0.00003 96 2S 0.00037 -0.00020 0.00095 0.00110 0.00008 97 10 H 1S -0.00006 -0.00022 -0.00025 -0.00008 0.00000 98 2S 0.00211 -0.00196 0.00014 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 0.00096 -0.00109 0.00008 103 13 H 1S -0.00006 0.00022 -0.00025 0.00007 0.00000 104 2S 0.00211 0.00196 0.00015 -0.00039 -0.00006 105 14 H 1S -0.00008 -0.00015 0.00000 -0.00009 0.00002 106 2S 0.00174 -0.00209 0.00044 -0.00025 0.00012 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 -0.69470 -0.09472 0.10588 -0.07316 -0.07804 2 2S -0.03505 0.18077 -0.20689 0.14547 0.15889 3 2PX 0.00018 -0.05350 -0.00091 -0.06342 -0.00987 4 2PY 0.00030 -0.02014 0.03761 0.08558 0.09619 5 2PZ -0.00005 0.00799 -0.00638 -0.00081 -0.01615 6 3S 0.01718 0.11809 -0.15157 0.09250 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 0.69482 -0.09472 0.10589 0.07315 0.07804 17 2S 0.03505 0.18077 -0.20691 -0.14544 -0.15889 18 2PX -0.00018 -0.05350 -0.00090 0.06342 0.00987 19 2PY 0.00030 0.02014 -0.03759 0.08559 0.09619 20 2PZ -0.00005 -0.00799 0.00638 -0.00081 -0.01615 21 3S -0.01718 0.11809 -0.15158 -0.09248 -0.11541 22 3PX 0.00370 -0.00463 -0.00865 -0.01137 -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 -0.00624 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 -0.10187 -0.09271 0.01520 0.12679 0.01449 32 2S -0.00550 0.17663 -0.02995 -0.24688 -0.02807 33 2PX -0.00015 0.01119 -0.10978 -0.02205 -0.16967 34 2PY -0.00014 0.05461 -0.01063 -0.02039 -0.00572 35 2PZ -0.00001 -0.00629 -0.01061 0.00578 -0.03167 36 3S 0.00799 0.11312 -0.02381 -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 0.06273 -0.10245 47 2S 0.00027 0.16567 0.21506 -0.12109 0.20646 48 2PX -0.00004 0.03693 -0.02490 -0.04251 -0.01910 49 2PY 0.00000 0.01987 0.04046 0.06396 -0.09801 50 2PZ 0.00001 0.01382 0.01052 -0.00032 -0.04015 51 3S -0.00313 0.13095 0.18363 -0.10492 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 0.00141 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 -0.11097 -0.06271 0.10245 62 2S -0.00027 0.16567 0.21508 0.12105 -0.20646 63 2PX 0.00004 0.03693 -0.02489 0.04252 0.01910 64 2PY 0.00000 -0.01987 -0.04044 0.06396 -0.09801 65 2PZ 0.00001 -0.01382 -0.01052 -0.00032 -0.04015 66 3S 0.00313 0.13095 0.18365 0.10488 -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 0.10185 -0.09271 0.01518 -0.12679 -0.01449 77 2S 0.00550 0.17663 -0.02991 0.24689 0.02807 78 2PX 0.00015 0.01119 -0.10978 0.02207 0.16967 79 2PY -0.00014 -0.05461 0.01062 -0.02039 -0.00572 80 2PZ -0.00001 0.00629 0.01062 0.00578 -0.03167 81 3S -0.00799 0.11312 -0.02378 0.19780 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 0.00195 0.00255 -0.00213 86 4YY -0.00076 0.00222 -0.00019 0.00092 0.00025 87 4ZZ -0.00087 -0.00972 0.00190 -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 -0.06326 0.04175 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 -0.00203 -0.02253 95 9 H 1S 0.00006 0.03672 -0.00651 -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 -0.03749 0.09614 98 2S -0.00010 0.00153 0.01503 -0.00566 0.03500 99 11 H 1S -0.00007 0.04002 0.07235 0.03992 -0.09785 100 2S -0.00016 0.00579 0.01531 0.00891 -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 -0.00009 0.04333 0.06717 0.03748 -0.09614 104 2S 0.00010 0.00153 0.01503 0.00566 -0.03500 105 14 H 1S 0.00007 0.04002 0.07234 -0.03993 0.09785 106 2S 0.00016 0.00579 0.01531 -0.00892 0.03809 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 -0.10986 -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 -0.15817 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 0.04618 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 -0.09326 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 -0.00180 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 -0.00275 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 -0.01301 94 2S -0.02982 -0.08106 -0.06759 0.08209 -0.01268 95 9 H 1S 0.11928 -0.11369 0.11890 -0.05185 -0.03115 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 -0.03825 -0.02189 0.13415 0.09716 -0.00626 104 2S -0.01749 -0.02008 0.08377 0.07891 -0.00588 105 14 H 1S -0.04566 -0.07803 -0.02110 0.15468 0.04755 106 2S -0.01784 -0.04716 -0.00634 0.11446 0.04269 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 0.02488 -0.03508 -0.07969 0.26335 0.04825 34 2PY 0.30378 0.02513 -0.02287 -0.04557 -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 0.01952 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 0.07830 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 0.09503 -0.00311 0.13786 -0.03450 68 3PY 0.01138 -0.07830 -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 -0.04558 0.20529 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 -0.09590 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 0.01057 -0.14272 0.06303 -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 0.04623 -0.00259 -0.20314 -0.03620 0.05461 104 2S 0.03851 -0.00481 -0.18832 -0.03262 0.06332 105 14 H 1S -0.01058 -0.14272 0.06303 0.12604 -0.09852 106 2S -0.01357 -0.13794 0.05921 0.12928 -0.10670 21 22 23 24 25 O O V V V Eigenvalues -- -0.29944 -0.20554 -0.01710 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 -0.68417 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 -0.68417 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 -0.01559 -0.00778 0.00235 0.00151 -0.08250 78 2PX 0.03541 -0.04200 0.05937 0.01423 0.00233 79 2PY 0.04078 -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 0.00892 -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 0.68186 101 12 H 1S 0.00291 -0.00137 -0.00360 0.01597 0.04949 102 2S 0.00215 -0.00390 -0.00422 0.05025 0.71620 103 13 H 1S -0.06484 0.09123 -0.06805 -0.06431 -0.01497 104 2S -0.05214 0.14998 -0.13977 -0.66819 0.22958 105 14 H 1S -0.06003 -0.03411 -0.04610 0.00955 0.04810 106 2S -0.08742 -0.02725 -0.13476 -0.31459 0.68186 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 -0.07273 -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 -1.12647 7 3PX -0.28403 -0.27691 -0.07607 -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 0.28402 -0.27691 0.07606 -0.18747 0.44256 23 3PY 0.00399 0.23808 0.05585 0.41403 0.00217 24 3PZ 0.04350 -0.35548 -0.03163 0.06366 -0.02322 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 0.35524 1.42903 0.39194 37 3PX 0.07735 0.23582 0.07921 -0.10876 -0.41751 38 3PY -0.38428 0.13480 -0.46983 -0.36562 -0.10806 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 0.01978 1.08624 1.45415 -0.67040 -1.63173 52 3PX -0.40433 -0.26525 0.00222 -0.31392 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 0.08561 0.01400 -0.04677 0.00439 65 2PZ 0.14567 0.07114 -0.20443 -0.05772 -0.10719 66 3S -0.01975 1.08624 -1.45415 -0.67039 1.63173 67 3PX 0.40433 -0.26526 -0.00222 -0.31393 -0.32336 68 3PY -0.30470 0.34229 0.30422 -0.27032 -0.09302 69 3PZ 0.39560 0.14125 -0.44974 -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 -0.75053 -0.26045 -0.35525 1.42902 -0.39194 82 3PX -0.07734 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 0.45573 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 0.78310 -0.89130 95 9 H 1S -0.04364 0.02578 -0.00726 -0.02930 -0.02753 96 2S -0.88413 0.28629 -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 0.85116 -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 0.28627 0.73771 -1.00914 0.36600 103 13 H 1S -0.03868 0.01547 0.06630 -0.00501 0.00487 104 2S -0.53909 -0.54937 1.24003 0.41886 -0.17313 105 14 H 1S -0.05160 -0.02612 0.02091 -0.03198 0.01935 106 2S -0.85118 -0.79449 -0.08544 -0.09237 1.02039 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 0.37176 -0.81199 0.46579 7 3PX 0.85168 -0.17057 -0.61159 -0.27417 0.45277 8 3PY 0.34420 0.09548 -0.33661 0.97482 0.38224 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 0.01584 -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 -0.00227 -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 0.30970 -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 0.15293 1.32554 0.17703 -1.07326 52 3PX 0.49744 -0.09803 0.83561 -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 0.15293 -1.32554 -0.17704 -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 0.55967 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 -0.30970 -0.80646 0.16188 -1.37870 0.71799 82 3PX -0.13606 0.12646 -0.58844 0.34610 -0.95099 83 3PY -0.81212 -0.07386 -0.18847 0.07919 -1.12349 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 0.05721 -0.65660 95 9 H 1S -0.05150 -0.01567 0.02879 0.08735 -0.00169 96 2S -1.07383 0.43770 -0.07502 -0.19987 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 0.12332 -0.32042 101 12 H 1S 0.05150 -0.01567 -0.02879 -0.08735 -0.00169 102 2S 1.07383 0.43770 0.07503 0.19987 0.96445 103 13 H 1S -0.00845 0.02000 -0.05339 0.00887 -0.02479 104 2S -0.35130 1.17577 -0.40635 -0.14487 -0.07041 105 14 H 1S 0.04005 -0.01562 0.04847 0.04856 -0.08998 106 2S 0.66773 -1.01639 0.47838 -0.12332 -0.32042 36 37 38 39 40 V V V V V Eigenvalues -- 0.34213 0.40890 0.48237 0.48783 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 2.43425 -0.07282 0.35171 7 3PX -1.33353 -1.26458 -2.64032 -0.23429 -0.39936 8 3PY 0.90489 -2.25490 1.68326 0.35325 0.20307 9 3PZ 0.14833 0.44391 0.01566 -0.01969 -0.33832 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 0.19810 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 -2.43426 -0.07286 -0.35171 22 3PX -1.33353 1.26458 2.64033 -0.23424 0.39937 23 3PY -0.90488 -2.25490 1.68327 -0.35322 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 -0.00673 -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 -0.09439 0.09926 33 2PX -0.20373 -0.18431 0.11464 -0.32598 -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 1.99045 3.06007 0.09067 0.19889 37 3PX -1.57694 -0.62381 2.59297 0.66293 0.56695 38 3PY -1.06197 1.82777 1.52661 0.16035 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 -1.90685 -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 0.29910 -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 1.90685 0.52610 0.15787 -0.23309 67 3PX 0.12180 1.72416 0.10526 -0.14001 -0.17987 68 3PY -0.35063 -0.00110 -1.44134 -0.29912 -0.04646 69 3PZ 0.27745 -0.43548 -0.21273 -0.01180 -0.24973 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 -0.11463 -0.32599 0.11528 79 2PY 0.14059 0.11206 0.01801 0.05202 0.10721 80 2PZ 0.00287 -0.08922 0.00143 0.05688 0.40614 81 3S -1.76238 -1.99044 -3.06006 0.09061 -0.19889 82 3PX -1.57694 0.62382 -2.59297 0.66288 -0.56695 83 3PY 1.06197 1.82777 1.52661 -0.16032 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 0.10115 93 8 H 1S 0.10815 0.02614 0.03137 0.02497 0.01762 94 2S 0.22631 -0.95186 -0.54060 -0.04940 -0.10115 95 9 H 1S -0.02197 -0.10365 0.05069 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 0.00044 0.09946 -0.05111 -0.01342 0.24430 104 2S -0.18032 0.09675 0.13644 0.00318 0.02237 105 14 H 1S -0.07699 -0.02242 -0.02327 0.07447 0.16686 106 2S 0.30123 -0.14701 -0.10210 -0.08451 -0.06074 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 -0.03255 -0.78491 -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 0.78491 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 0.11851 0.12132 0.54988 36 3S 0.07029 -0.18507 0.66837 0.59740 0.02328 37 3PX -0.05280 -0.57111 -0.24512 0.10709 -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 0.06753 48 2PX -0.39868 0.16180 0.20372 -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 -0.53625 -0.52189 -0.35643 -0.25358 52 3PX 0.44843 -0.12770 -0.46869 0.40607 -0.31256 53 3PY 0.01033 0.61721 -0.08050 -0.54838 0.15657 54 3PZ 0.02096 0.29958 -0.23924 0.34563 -0.00960 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 -0.20372 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 -0.53624 0.52189 0.35643 -0.25358 67 3PX 0.44843 -0.12769 0.46869 -0.40607 -0.31257 68 3PY -0.01033 -0.61721 -0.08050 -0.54838 -0.15657 69 3PZ -0.02096 -0.29958 -0.23923 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 -0.00726 -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 0.13645 0.08788 0.04304 0.10067 0.09178 80 2PZ -0.01345 0.31885 0.11850 0.12132 -0.54988 81 3S 0.07029 -0.18507 -0.66837 -0.59740 0.02328 82 3PX -0.05281 -0.57111 0.24513 -0.10709 -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 -0.01211 0.14630 0.03582 -0.18151 0.02156 104 2S -0.01471 0.10458 0.11484 0.01274 -0.02215 105 14 H 1S 0.26438 0.01796 -0.01153 -0.12070 0.05752 106 2S -0.09022 -0.00771 -0.06643 -0.04102 -0.06666 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 -0.17241 -0.08151 0.04963 -0.07966 5 2PZ 0.00857 -0.19080 -0.43908 0.49166 -0.00442 6 3S 0.77425 -0.13764 0.55393 0.17047 0.62924 7 3PX 0.20510 -0.08240 -0.04150 -0.35803 -0.30701 8 3PY -0.21005 0.18997 0.18249 -0.03537 -0.68026 9 3PZ -0.02498 0.19379 0.60635 -0.63356 0.27831 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 -0.00441 21 3S 0.77425 0.13764 0.55394 -0.17047 -0.62923 22 3PX 0.20509 0.08240 -0.04150 0.35803 0.30700 23 3PY 0.21005 0.18997 -0.18249 -0.03536 -0.68026 24 3PZ 0.02498 0.19379 -0.60634 -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 -0.01506 0.00343 -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 0.02025 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 0.28882 36 3S 0.43377 -0.66003 -0.30515 0.30381 0.36627 37 3PX -0.19284 0.20914 -0.11544 -0.11829 -0.29755 38 3PY 0.08959 -0.57130 -0.75244 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 -0.42831 -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 0.18280 52 3PX -0.33983 1.32055 0.51971 -0.27735 -1.00744 53 3PY 0.29060 1.17335 0.29344 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 -0.23974 -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 0.51970 0.27735 1.00744 68 3PY -0.29059 1.17336 -0.29344 0.41024 0.95725 69 3PZ 0.22676 0.36747 -1.00284 -0.01349 0.89444 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 -0.30514 -0.30381 -0.36627 82 3PX -0.19284 -0.20914 -0.11544 0.11829 0.29755 83 3PY -0.08960 -0.57130 0.75243 0.24460 0.52013 84 3PZ -0.01807 0.21584 0.05531 0.71960 -0.87966 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 -0.34949 -0.13026 -0.15097 -0.04573 0.01519 92 2S -0.05141 0.21825 -0.00032 0.08394 0.20787 93 8 H 1S -0.34950 0.13026 -0.15097 0.04573 -0.01519 94 2S -0.05141 -0.21825 -0.00033 -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 0.14098 99 11 H 1S -0.07733 -0.17067 -0.00805 0.06528 0.12000 100 2S -0.00826 -0.44376 0.16087 -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 -0.07556 -0.05739 0.14315 -0.11148 -0.29932 104 2S -0.09768 -0.29152 0.32091 0.00967 -0.14099 105 14 H 1S -0.07733 0.17067 -0.00805 -0.06528 -0.12000 106 2S -0.00826 0.44376 0.16088 0.06161 -0.07368 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 0.17875 0.11633 0.04552 -0.13803 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 0.47087 0.88091 7 3PX -0.11705 0.16190 2.05055 -0.69735 -0.65997 8 3PY -0.06650 -0.49409 1.22606 -1.29495 -0.03100 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 -0.04551 -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 -0.58621 1.95665 -0.47091 0.88091 22 3PX -0.11705 0.16190 -2.05054 0.69737 -0.65996 23 3PY 0.06650 0.49409 1.22607 -1.29495 0.03097 24 3PZ 1.26918 0.08897 -0.28863 0.32966 -0.09084 25 4XX 0.00294 -0.00999 -0.02185 -0.01213 0.03384 26 4YY 0.00175 -0.02437 0.04553 -0.02126 -0.03298 27 4ZZ 0.00022 0.02389 0.00077 0.00686 -0.00165 28 4XY 0.02596 -0.04238 0.04919 0.04946 0.03219 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 -0.32058 0.45081 35 2PZ 0.39780 -0.10257 0.03265 0.17363 0.01472 36 3S -0.07417 -1.04650 -0.13325 0.86670 -0.13409 37 3PX -0.19887 1.38525 -0.95333 -1.40535 -0.46858 38 3PY -0.60324 -0.49820 -1.15011 1.12615 -1.68974 39 3PZ -1.04613 0.18297 -0.24026 -0.49762 0.20961 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 -0.02186 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 -0.24087 49 2PY -0.13505 0.24991 -0.20273 -0.34108 -0.25959 50 2PZ -0.30554 -0.00099 -0.35171 0.25811 0.51062 51 3S -0.48320 0.79069 0.63875 -0.62222 0.04180 52 3PX 0.18756 0.80098 -0.73675 -0.72583 0.77827 53 3PY 0.36726 -0.51070 1.31570 1.46871 0.79272 54 3PZ 0.96014 0.41408 0.84085 -0.36687 -1.27053 55 4XX -0.01508 0.03724 0.00000 -0.08743 -0.02806 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 0.02276 -0.24088 64 2PY 0.13504 -0.24991 -0.20273 -0.34109 0.25958 65 2PZ 0.30554 0.00099 -0.35171 0.25813 -0.51061 66 3S -0.48320 0.79068 -0.63875 0.62222 0.04182 67 3PX 0.18756 0.80097 0.73675 0.72580 0.77830 68 3PY -0.36725 0.51070 1.31570 1.46874 -0.79267 69 3PZ -0.96013 -0.41408 0.84084 -0.36692 1.27051 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 -0.05451 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 0.08392 79 2PY -0.16497 -0.17517 0.12295 -0.32056 -0.45082 80 2PZ -0.39780 0.10257 0.03265 0.17363 -0.01472 81 3S -0.07417 -1.04650 0.13325 -0.86670 -0.13411 82 3PX -0.19887 1.38525 0.95333 1.40537 -0.46853 83 3PY 0.60324 0.49819 -1.15012 1.12609 1.68978 84 3PZ 1.04612 -0.18297 -0.24026 -0.49762 -0.20963 85 4XX 0.00099 0.04258 0.00331 -0.04995 -0.03524 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 -0.05229 -0.07141 0.27883 0.02868 -0.06384 92 2S -0.01300 0.03157 -1.38515 0.54636 0.27111 93 8 H 1S -0.05229 -0.07141 -0.27883 -0.02868 -0.06384 94 2S -0.01300 0.03158 1.38515 -0.54637 0.27110 95 9 H 1S -0.03466 0.23587 -0.16990 -0.43567 0.21788 96 2S -0.23056 -0.24526 -0.36848 0.93894 -1.22650 97 10 H 1S 0.04096 0.26593 -0.19014 0.14289 0.28532 98 2S 0.39269 0.17505 0.60933 -0.47329 -0.93747 99 11 H 1S 0.04116 0.21491 -0.16733 0.25466 -0.28582 100 2S 0.05136 0.17615 0.43696 -0.61665 1.16623 101 12 H 1S -0.03466 0.23587 0.16990 0.43566 0.21789 102 2S -0.23057 -0.24526 0.36849 -0.93890 -1.22653 103 13 H 1S 0.04096 0.26593 0.19014 -0.14291 0.28532 104 2S 0.39268 0.17505 -0.60932 0.47333 -0.93746 105 14 H 1S 0.04116 0.21491 0.16733 -0.25465 -0.28583 106 2S 0.05136 0.17615 -0.43696 0.61661 1.16625 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 0.27320 -0.15836 -0.24012 4 2PY -0.38130 0.25946 -0.11156 -0.02991 -0.20443 5 2PZ 0.11943 -0.10778 -0.01193 0.00255 0.01940 6 3S 0.11201 -0.52451 0.73213 -0.50762 1.30771 7 3PX 1.11969 -1.37166 -1.38574 0.37300 0.23936 8 3PY 1.86140 -0.56667 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 -0.05429 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 0.48574 -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 -0.50761 1.30770 22 3PX -1.11968 -1.37167 1.38575 0.37297 0.23935 23 3PY 1.86140 0.56670 0.51846 0.31541 -0.40241 24 3PZ -0.38885 -0.35623 -0.01553 -0.07781 0.00550 25 4XX -0.04507 -0.00478 -0.05892 0.02912 0.01302 26 4YY 0.05429 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 0.39666 -0.09409 0.26696 -0.14987 -0.41761 33 2PX -0.27576 0.02815 -0.11954 -0.09999 0.09775 34 2PY -0.18234 0.31249 -0.56609 0.19463 0.37102 35 2PZ -0.00841 -0.04895 -0.04571 -0.03162 -0.06570 36 3S -1.18335 -0.26510 0.02841 0.56250 0.80714 37 3PX 1.23665 -0.14730 0.83396 0.83173 -0.41320 38 3PY 0.17411 -1.17766 1.61684 -0.33326 -0.58030 39 3PZ 0.26868 0.21501 0.08718 0.20368 0.09233 40 4XX 0.06535 -0.03271 0.06804 -0.00450 -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 0.59987 -0.32457 48 2PX -0.17041 0.16190 -0.07081 -0.20217 0.38706 49 2PY 0.06188 0.07182 0.10378 -0.07208 0.18492 50 2PZ 0.27203 -0.17345 -0.34057 -0.21675 -0.06747 51 3S 0.31066 0.44620 -0.89032 -0.68399 0.68290 52 3PX 0.65738 -0.18219 0.34227 0.54520 -0.63752 53 3PY -0.89373 -0.11758 -0.59864 -0.09869 -0.18727 54 3PZ -0.51327 0.21859 0.43869 0.34066 0.10174 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 -0.26775 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 -0.34056 0.21676 0.06747 66 3S -0.31066 0.44620 0.89030 -0.68401 0.68290 67 3PX -0.65738 -0.18220 -0.34226 0.54520 -0.63752 68 3PY -0.89373 0.11757 -0.59864 0.09869 0.18727 69 3PZ -0.51327 -0.21859 0.43868 -0.34068 -0.10174 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 0.27576 0.02816 0.11953 -0.09999 0.09775 79 2PY -0.18233 -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 -0.02840 0.56250 0.80714 82 3PX -1.23665 -0.14732 -0.83394 0.83174 -0.41319 83 3PY 0.17410 1.17766 1.61684 0.33323 0.58030 84 3PZ 0.26869 -0.21500 0.08717 -0.20368 -0.09233 85 4XX -0.06535 -0.03271 -0.06804 -0.00449 -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 1.44556 0.40149 -0.34314 -0.75159 93 8 H 1S -0.30618 -0.35661 0.03069 0.24496 0.23695 94 2S 1.44872 1.44558 -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 -0.53289 -0.84372 97 10 H 1S 0.22607 -0.26078 -0.35603 -0.53252 0.03557 98 2S -0.53773 0.32982 0.89904 0.89521 -0.13323 99 11 H 1S 0.16177 0.14972 -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 -0.53286 -0.84372 103 13 H 1S -0.22607 -0.26078 0.35602 -0.53253 0.03557 104 2S 0.53773 0.32982 -0.89902 0.89523 -0.13323 105 14 H 1S -0.16177 0.14973 0.17224 -0.30411 0.29216 106 2S 0.34469 -0.52587 -0.16492 0.60975 -0.90552 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 -0.30871 -0.81526 -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 -1.85124 -0.05595 3.74140 -1.20867 7 3PX -1.15808 -1.78968 -1.76882 -0.87734 -0.29117 8 3PY 1.78974 2.66543 1.81173 1.52504 -0.89222 9 3PZ -0.16536 -0.27029 -0.20759 -0.00858 -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 -0.61886 0.30873 -0.81525 -0.21317 18 2PX -0.14838 -0.33028 -0.24297 0.12847 0.26433 19 2PY -0.21761 -0.37379 0.04937 0.22643 -0.13654 20 2PZ 0.00661 0.02927 -0.00923 0.00629 0.01650 21 3S 0.70586 1.85125 0.05585 3.74139 -1.20867 22 3PX 1.15808 1.78968 1.76884 -0.87731 -0.29120 23 3PY 1.78974 2.66542 1.81178 -1.52501 0.89220 24 3PZ -0.16536 -0.27029 -0.20759 0.00857 0.09117 25 4XX -0.06774 -0.12343 0.03655 -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 -0.00742 -0.00939 0.04042 30 4YZ 0.00887 -0.00791 0.09655 0.02273 0.03464 31 3 C 1S 0.00435 -0.01602 0.00700 0.02441 0.00416 32 2S -0.44538 -0.63271 0.42424 0.91658 0.08925 33 2PX -0.11929 -0.15621 -0.11368 0.24282 -0.02356 34 2PY 0.17933 -0.06052 0.39875 -0.01696 -0.06618 35 2PZ -0.03246 0.00729 -0.05380 0.01063 -0.00978 36 3S 2.14109 2.56790 0.70257 -3.46214 -0.55765 37 3PX 0.91960 1.14744 1.68899 -1.97991 1.73474 38 3PY -0.28111 0.18521 -1.57250 0.04296 0.26176 39 3PZ 0.16522 0.19813 0.39433 -0.18428 -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 -0.02726 0.15736 49 2PY -0.18461 0.02938 0.17040 0.00530 0.16897 50 2PZ -0.02502 0.22136 -0.03983 -0.04012 -0.23348 51 3S -1.35477 0.99489 1.73631 -1.15971 2.02136 52 3PX 0.34497 -0.16728 0.44148 -0.04364 -0.26129 53 3PY 0.16289 -0.09888 -0.34032 0.23670 -1.45981 54 3PZ 0.00143 -0.43553 0.37337 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 -0.04290 -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 0.14831 0.37856 -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 -0.99489 -1.73627 -1.15975 2.02137 67 3PX -0.34497 0.16728 -0.44148 -0.04365 -0.26129 68 3PY 0.16289 -0.09887 -0.34030 -0.23670 1.45981 69 3PZ 0.00143 -0.43553 0.37335 -0.09595 -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 -0.42426 0.91657 0.08925 78 2PX 0.11929 0.15621 0.11367 0.24283 -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 -2.56790 -0.70249 -3.46215 -0.55763 82 3PX -0.91959 -1.14744 -1.68893 -1.97995 1.73476 83 3PY -0.28111 0.18521 -1.57250 -0.04300 -0.26174 84 3PZ 0.16521 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 0.03942 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 -0.02367 -0.03456 0.05535 91 7 H 1S 0.10500 0.06841 0.16852 -0.20698 0.15662 92 2S 0.10950 0.41714 0.28337 -0.27663 0.34003 93 8 H 1S -0.10500 -0.06841 -0.16851 -0.20699 0.15662 94 2S -0.10950 -0.41714 -0.28336 -0.27664 0.34003 95 9 H 1S 0.10626 -0.12851 -0.42890 0.24073 0.11387 96 2S -0.57747 -0.07806 -0.61747 0.46109 0.13052 97 10 H 1S -0.30753 0.22000 0.03405 -0.01641 0.16625 98 2S 0.53603 -0.71611 0.08221 0.36655 0.20428 99 11 H 1S 0.53889 -0.24939 0.02102 0.03203 -0.54612 100 2S -1.01041 0.32295 0.26518 0.11544 -0.66174 101 12 H 1S -0.10626 0.12851 0.42889 0.24074 0.11387 102 2S 0.57747 0.07806 0.61746 0.46111 0.13051 103 13 H 1S 0.30753 -0.22000 -0.03405 -0.01641 0.16625 104 2S -0.53603 0.71612 -0.08222 0.36655 0.20428 105 14 H 1S -0.53889 0.24939 -0.02103 0.03203 -0.54612 106 2S 1.01041 -0.32295 -0.26519 0.11544 -0.66174 66 67 68 69 70 V V V V V Eigenvalues -- 1.16667 1.25075 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 3.13136 -0.74310 -1.64500 7 3PX -0.23616 1.03809 -2.07234 1.14358 2.12579 8 3PY -0.85841 0.89413 -1.19127 0.79875 0.73384 9 3PZ 0.08271 -0.23601 0.28665 -0.37970 -0.28920 10 4XX 0.07895 0.00592 0.05040 -0.07980 0.00234 11 4YY 0.01764 0.09789 -0.05118 0.07392 -0.07672 12 4ZZ 0.01198 -0.08952 -0.00903 0.03914 0.07338 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 -0.07638 0.13677 19 2PY 0.07184 0.20149 -0.02608 0.20056 -0.02774 20 2PZ -0.01347 -0.05519 0.03039 -0.02815 0.01096 21 3S 3.54243 0.18165 -3.13136 -0.74311 1.64500 22 3PX 0.23616 1.03809 2.07234 1.14360 -2.12578 23 3PY -0.85841 -0.89412 -1.19127 -0.79876 0.73383 24 3PZ 0.08271 0.23601 0.28665 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 0.07672 27 4ZZ -0.01198 -0.08952 0.00903 0.03914 -0.07338 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 -0.02148 0.00656 36 3S -2.49629 -0.79122 1.55059 2.95576 -1.50579 37 3PX -1.28563 0.23524 0.30040 -0.92288 0.07046 38 3PY 0.11625 0.93166 1.63395 2.11155 -0.44581 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 0.57664 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 -1.06326 2.05073 1.26883 -2.94208 -1.82273 52 3PX 0.24417 0.33346 -0.11723 -1.02566 0.48318 53 3PY -0.20845 -0.37935 -0.02402 0.23226 -0.81580 54 3PZ -0.00906 -0.20592 -0.13431 0.10958 -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 -0.04472 -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 0.81050 -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 1.06326 2.05072 -1.26882 -2.94212 1.82270 67 3PX -0.24417 0.33346 0.11723 -1.02565 -0.48319 68 3PY -0.20845 0.37935 -0.02402 -0.23225 -0.81581 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 -0.04472 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 0.25503 -0.69165 -0.00813 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 2.49628 -0.79123 -1.55059 2.95576 1.50582 82 3PX 1.28563 0.23523 -0.30040 -0.92289 -0.07047 83 3PY 0.11625 -0.93166 1.63395 -2.11155 -0.44583 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 -0.24318 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 0.67079 -0.66273 0.55798 -0.41108 -0.68517 93 8 H 1S -0.48425 -0.30183 -0.31997 -0.24014 0.38143 94 2S -0.67080 -0.66272 -0.55798 -0.41109 0.68516 95 9 H 1S 0.26141 0.33732 0.23554 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 0.09220 99 11 H 1S -0.10304 -0.22372 0.11280 0.04072 -0.16594 100 2S -0.06777 -0.19062 0.23891 0.06394 -0.27453 101 12 H 1S -0.26141 0.33733 -0.23554 0.24397 0.00707 102 2S -0.34168 0.34401 -0.44068 0.49043 0.00032 103 13 H 1S -0.08789 -0.29661 0.24037 0.16442 -0.15550 104 2S -0.17151 -0.41476 0.24224 0.29596 -0.09219 105 14 H 1S 0.10304 -0.22372 -0.11280 0.04071 0.16594 106 2S 0.06777 -0.19062 -0.23891 0.06393 0.27453 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 -0.61021 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 3.51100 0.06957 -1.21916 3.63898 -4.44876 7 3PX -1.94757 0.04035 1.02549 -2.50215 2.95141 8 3PY -1.52058 -0.05124 0.51991 -0.86408 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 -0.04914 -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 0.61021 0.04582 0.22995 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 -3.51100 0.06962 -1.21922 -3.63897 4.44876 22 3PX 1.94757 0.04032 1.02552 2.50214 -2.95141 23 3PY -1.52058 0.05126 -0.51993 -0.86408 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 0.09615 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 -0.33767 0.38809 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 2.55901 -0.27713 1.52517 2.29541 -4.52463 37 3PX -0.38495 0.08335 0.17336 0.69047 0.70994 38 3PY 1.45833 -0.32893 2.45984 1.96148 -2.12353 39 3PZ -0.09022 0.05160 -0.43098 -0.07710 0.17711 40 4XX -0.06220 0.07556 -0.10563 0.04452 0.00213 41 4YY 0.03731 -0.05751 -0.07419 0.05163 -0.05170 42 4ZZ 0.02564 -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 -0.05489 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 -1.46287 0.60393 -0.96276 0.38811 6.69756 52 3PX -0.33354 0.24614 -0.81666 0.11225 0.62547 53 3PY 0.23954 0.06261 -0.72109 -0.13893 0.84357 54 3PZ -0.45863 -0.35125 0.81470 -0.17774 0.88627 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 0.00608 -0.07065 59 4XZ -0.14111 0.02730 -0.30022 0.14915 -0.11095 60 4YZ 0.17025 -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 1.46287 0.60391 -0.96274 -0.38810 -6.69755 67 3PX 0.33355 0.24613 -0.81666 -0.11224 -0.62548 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 0.09633 -0.06496 -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 -0.07064 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 -0.03105 -0.03812 0.20546 -0.12311 -0.05226 80 2PZ -0.00238 -0.11247 -0.05626 -0.06514 0.00909 81 3S -2.55901 -0.27710 1.52513 -2.29542 4.52463 82 3PX 0.38495 0.08334 0.17336 -0.69047 -0.70994 83 3PY 1.45833 0.32891 -2.45982 1.96150 -2.12353 84 3PZ -0.09022 -0.05160 0.43098 -0.07710 0.17712 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 -0.19069 -0.32482 0.05489 91 7 H 1S 0.22708 0.02107 -0.22439 0.27416 -0.34001 92 2S 0.53476 -0.05186 -0.27167 0.63735 -0.84906 93 8 H 1S -0.22708 0.02107 -0.22439 -0.27416 0.34001 94 2S -0.53476 -0.05186 -0.27168 -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 0.54260 -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 -0.04204 -0.12900 0.04022 0.58333 100 2S -0.25014 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 0.00747 -0.15722 0.23985 0.09899 0.32181 104 2S 0.16409 -0.17507 0.25033 0.19262 0.20602 105 14 H 1S 0.09079 -0.04205 -0.12900 -0.04022 -0.58333 106 2S 0.25014 0.07432 -0.36668 0.04186 -0.53180 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 0.33532 -0.16847 3 2PX -0.05292 -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 0.03759 -0.34408 2.38824 -0.41960 0.45241 7 3PX 0.19050 -0.09546 -0.91464 -0.13594 -0.03211 8 3PY -0.11128 -0.12889 -1.16681 -0.29101 -0.13911 9 3PZ -0.05167 0.10193 0.21191 0.07569 0.03984 10 4XX -0.16952 -0.22548 0.04241 -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 0.08920 -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 -0.15084 -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 0.03762 -0.34403 -2.38825 -0.41959 -0.45242 22 3PX 0.19049 -0.09547 0.91464 -0.13595 0.03211 23 3PY 0.11129 0.12892 -1.16681 0.29101 -0.13911 24 3PZ 0.05167 -0.10194 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 0.02057 0.44597 0.04151 28 4XY -0.11308 0.21138 0.08921 0.05774 0.09494 29 4XZ -0.04556 -0.06605 0.02656 -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 -0.16766 1.61098 -0.90614 0.48928 37 3PX -0.41504 0.17251 -0.08017 0.49714 -0.31786 38 3PY 0.37972 0.22961 1.53379 -0.63710 0.52097 39 3PZ -0.11421 0.23673 -0.28805 0.13180 -0.12212 40 4XX 0.13974 0.22902 0.08510 -0.21002 0.29278 41 4YY 0.00482 -0.29107 -0.34313 0.01689 -0.26232 42 4ZZ -0.13066 0.07887 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 -0.09997 -0.01026 -0.11751 46 4 C 1S 0.01667 -0.00145 0.03391 -0.04077 0.03494 47 2S 0.19950 -0.09418 0.61434 -0.15653 -0.14492 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 -0.68251 0.34351 -2.67397 1.13208 -0.78102 52 3PX -0.18792 0.13005 -1.01724 0.44169 0.15532 53 3PY -0.22407 -0.00774 -0.64797 -0.31605 -0.18613 54 3PZ 0.20937 -0.75587 -0.19834 0.10370 -0.09290 55 4XX 0.27832 -0.20054 -0.29464 0.24768 0.17755 56 4YY -0.26221 0.07859 0.16813 -0.40138 -0.03022 57 4ZZ -0.02927 0.14355 0.09878 0.16580 -0.14001 58 4XY -0.17632 -0.20935 -0.18620 0.12408 -0.25211 59 4XZ 0.01368 -0.02553 -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 -0.09417 -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 -0.68255 0.34346 2.67398 1.13206 0.78103 67 3PX -0.18792 0.13003 1.01725 0.44169 -0.15532 68 3PY 0.22407 0.00775 -0.64796 0.31605 -0.18612 69 3PZ -0.20936 0.75587 -0.19832 -0.10370 -0.09290 70 4XX 0.27832 -0.20054 0.29463 0.24768 -0.17755 71 4YY -0.26222 0.07860 -0.16813 -0.40138 0.03021 72 4ZZ -0.02927 0.14356 -0.09877 0.16580 0.14001 73 4XY 0.17632 0.20936 -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 0.24806 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 0.68364 -0.16763 -1.61098 -0.90613 -0.48929 82 3PX -0.41505 0.17250 0.08018 0.49713 0.31787 83 3PY -0.37974 -0.22964 1.53378 0.63709 0.52097 84 3PZ 0.11421 -0.23672 -0.28806 -0.13180 -0.12213 85 4XX 0.13974 0.22902 -0.08510 -0.21002 -0.29278 86 4YY 0.00482 -0.29108 0.34312 0.01689 0.26232 87 4ZZ -0.13066 0.07888 -0.24585 0.25336 0.05272 88 4XY 0.31459 0.04171 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 -0.07450 0.05206 0.32287 0.12440 0.02174 93 8 H 1S -0.00331 0.33088 -0.00615 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 -0.08145 0.24913 96 2S 0.04327 0.06032 0.34701 -0.14488 0.08336 97 10 H 1S 0.12711 -0.27277 0.17377 -0.19098 0.16269 98 2S 0.11801 -0.26535 0.08149 -0.00506 -0.05667 99 11 H 1S 0.02398 0.18105 -0.00942 -0.26498 -0.22377 100 2S -0.08694 0.11014 0.04745 0.05547 -0.01528 101 12 H 1S 0.05123 0.33890 -0.44180 -0.08144 -0.24913 102 2S 0.04327 0.06032 -0.34701 -0.14488 -0.08336 103 13 H 1S 0.12711 -0.27276 -0.17378 -0.19097 -0.16269 104 2S 0.11802 -0.26535 -0.08150 -0.00506 0.05666 105 14 H 1S 0.02398 0.18105 0.00943 -0.26498 0.22377 106 2S -0.08694 0.11014 -0.04745 0.05547 0.01528 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 -0.44259 -0.81158 -0.33523 -1.71626 7 3PX -0.05786 -0.02114 0.75738 0.09502 1.10210 8 3PY -0.26339 0.08939 -0.01890 0.12010 0.63339 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 -0.11535 -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 -0.10628 0.08196 0.06818 0.13926 0.06667 20 2PZ -0.00959 -0.01980 -0.01139 -0.00496 -0.02649 21 3S -0.27630 -0.44258 0.81157 -0.33524 1.71626 22 3PX -0.05786 -0.02114 -0.75738 0.09502 -1.10211 23 3PY 0.26339 -0.08939 -0.01890 -0.12010 0.63340 24 3PZ -0.08332 0.00212 -0.09827 0.03799 -0.26497 25 4XX -0.34268 0.14707 -0.20000 0.06948 0.15802 26 4YY 0.19764 -0.11748 0.00157 -0.21730 -0.00403 27 4ZZ 0.13927 -0.11535 0.23226 0.15349 -0.22315 28 4XY 0.20763 0.45435 0.12174 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 0.01441 -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 0.23973 -0.62942 37 3PX 0.20377 0.26547 0.00211 0.11209 0.09981 38 3PY 0.10702 0.78365 -0.85626 0.02000 -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 -0.21068 -0.41722 43 4XY -0.01007 0.17102 -0.07605 -0.05621 0.17623 44 4XZ 0.22193 0.14243 -0.25766 -0.12160 0.15166 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 0.77876 52 3PX -0.01603 -0.42316 0.61687 0.25142 0.26308 53 3PY -0.02289 -0.39318 0.23309 0.01003 0.21880 54 3PZ 0.71426 0.45515 -0.12958 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 0.03543 57 4ZZ -0.14734 0.02800 0.25954 -0.26273 0.03699 58 4XY 0.14585 0.01158 -0.01285 -0.22753 -0.25463 59 4XZ 0.09713 0.08792 0.01326 -0.07058 -0.05672 60 4YZ 0.29915 -0.23271 0.26905 0.39195 0.20980 61 5 C 1S 0.02413 0.00922 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 0.09225 -0.55123 -1.84224 0.10517 -0.77875 67 3PX -0.01603 -0.42316 -0.61688 0.25142 -0.26309 68 3PY 0.02289 0.39318 0.23309 -0.01004 0.21880 69 3PZ -0.71426 -0.45515 -0.12959 -0.19263 -0.11202 70 4XX -0.00713 0.11004 0.09113 0.29145 0.07353 71 4YY 0.21913 -0.13020 0.14959 -0.02467 -0.03544 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 0.29916 -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 -0.06389 0.96009 1.94409 0.23972 0.62941 82 3PX 0.20377 0.26546 -0.00211 0.11208 -0.09981 83 3PY -0.10701 -0.78365 -0.85626 -0.01999 -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 0.13091 -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 0.15167 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 -0.33861 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 -0.04322 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 -0.12994 -0.08782 0.10650 -0.15947 100 2S -0.12791 -0.17374 0.00663 0.03264 -0.01739 101 12 H 1S 0.20270 0.04582 -0.27015 -0.12291 0.01474 102 2S 0.05324 0.17858 0.24334 -0.01795 0.04322 103 13 H 1S 0.28535 0.12112 0.39656 0.21158 0.12368 104 2S 0.13250 0.18250 0.08715 -0.00638 0.07152 105 14 H 1S -0.04772 -0.12995 0.08782 0.10649 0.15947 106 2S -0.12791 -0.17374 -0.00663 0.03264 0.01738 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 -0.51299 -0.66785 -0.54128 0.11954 -0.42671 7 3PX 0.54740 0.60474 0.35912 0.04999 -0.02963 8 3PY 0.29317 0.08343 -0.00895 -0.28416 0.32079 9 3PZ 0.06506 0.04166 -0.47603 -0.04131 -0.11920 10 4XX 0.01465 -0.16452 0.02957 0.08661 -0.01591 11 4YY -0.30516 0.14965 -0.00433 0.08526 -0.03418 12 4ZZ 0.33430 0.04407 -0.01382 -0.19892 -0.08294 13 4XY 0.19328 0.02257 0.13192 0.02924 -0.27467 14 4XZ -0.16251 -0.21466 0.43927 0.28972 0.21006 15 4YZ -0.24011 -0.00484 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 0.16410 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 -0.51298 0.66786 -0.54127 -0.11954 0.42671 22 3PX 0.54740 -0.60474 0.35911 -0.04999 0.02963 23 3PY -0.29317 0.08343 0.00895 -0.28416 0.32079 24 3PZ -0.06507 0.04165 0.47603 -0.04131 -0.11919 25 4XX 0.01465 0.16452 0.02958 -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 0.08295 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 0.05115 0.01456 36 3S 0.77153 -1.07837 0.54692 -1.08686 -0.18986 37 3PX -0.22076 0.22381 0.17814 0.12141 -0.10720 38 3PY 0.56075 -0.47307 0.39766 -0.47705 -0.33018 39 3PZ -0.03429 -0.01528 -0.38230 0.11958 0.13072 40 4XX 0.09587 -0.00356 0.11544 -0.27222 -0.25975 41 4YY 0.01148 -0.12639 -0.15960 -0.01977 0.23029 42 4ZZ -0.02090 0.07225 0.07168 0.33595 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 0.00450 -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 -0.07977 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 -0.06151 1.75916 -0.15339 52 3PX 0.05011 0.64856 -0.05538 0.51669 -0.05325 53 3PY 0.19531 0.29571 -0.06408 0.48670 -0.16924 54 3PZ -0.24911 0.18094 0.38260 0.45604 -0.15624 55 4XX -0.05185 -0.21673 0.06479 0.08239 -0.30607 56 4YY 0.26055 0.02010 0.20021 0.28283 -0.12369 57 4ZZ -0.20327 0.16171 -0.21742 -0.41611 0.47826 58 4XY -0.23654 -0.09282 0.05757 0.09951 -0.32466 59 4XZ 0.31791 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 -0.33821 -1.19006 -0.06153 -1.75916 0.15338 67 3PX 0.05011 -0.64856 -0.05539 -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 0.30606 71 4YY 0.26055 -0.02011 0.20021 -0.28283 0.12368 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 -0.15639 -0.08718 0.12387 76 6 C 1S -0.00028 -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 0.05115 0.01456 81 3S 0.77153 1.07837 0.54694 1.08686 0.18986 82 3PX -0.22076 -0.22381 0.17814 -0.12141 0.10719 83 3PY -0.56075 -0.47306 -0.39767 -0.47705 -0.33018 84 3PZ 0.03429 -0.01528 0.38230 0.11957 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 0.00449 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 -0.10138 93 8 H 1S -0.15825 0.01701 0.00992 0.04504 -0.14118 94 2S -0.14139 0.12574 -0.11858 -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 -0.08583 -0.05636 97 10 H 1S 0.05758 -0.26134 0.21001 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 -0.19756 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 0.08583 0.05635 103 13 H 1S 0.05758 0.26133 0.21002 -0.14928 0.28673 104 2S -0.11524 -0.12313 0.02763 -0.06284 -0.04711 105 14 H 1S 0.25387 0.34644 -0.09130 -0.06189 0.19757 106 2S 0.06091 -0.02144 -0.03717 -0.01444 -0.11694 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 -0.91923 1.08873 -0.96923 -4.55879 7 3PX -0.39876 0.51209 -0.42810 0.57028 1.70276 8 3PY 0.17486 -0.06073 -0.50705 -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 -0.28608 14 4XZ 0.08328 0.27900 -0.08177 -0.31732 0.10630 15 4YZ 0.05041 -0.19125 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 -1.08873 -0.96921 4.55880 22 3PX -0.39876 0.51208 0.42810 0.57027 -1.70276 23 3PY -0.17486 0.06073 -0.50705 0.02119 1.48743 24 3PZ -0.00395 0.09876 0.11823 0.02054 -0.32041 25 4XX 0.18028 -0.25913 0.22846 -0.25899 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 -0.19125 -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 2.01856 -0.16938 1.75287 -2.67877 37 3PX -0.47798 -0.25282 0.20616 0.05748 -0.30182 38 3PY -0.61145 0.79609 0.07332 0.95332 -1.36867 39 3PZ 0.04364 -0.15540 0.04164 -0.06397 0.07610 40 4XX -0.00888 0.05810 -0.09615 0.11882 -0.00033 41 4YY -0.12587 0.41860 0.05848 0.15871 -0.24925 42 4ZZ 0.09987 -0.50393 0.12982 -0.29091 0.33027 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 -0.84686 1.92476 52 3PX 0.30003 -0.62019 0.26224 -0.51361 0.36670 53 3PY 0.38329 0.23137 -0.15269 -0.04276 0.54783 54 3PZ -0.40660 -0.25495 0.00796 0.06204 0.35185 55 4XX -0.21036 -0.40140 0.16581 -0.20751 -0.14768 56 4YY -0.25055 0.17351 0.14134 -0.01120 0.25363 57 4ZZ 0.46893 0.27004 -0.41052 0.22409 -0.16894 58 4XY -0.22226 0.09564 -0.55698 0.12135 0.02597 59 4XZ 0.46916 -0.13592 -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 -1.92475 67 3PX 0.30003 -0.62019 -0.26224 -0.51361 -0.36669 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 0.14769 71 4YY -0.25055 0.17351 -0.14134 -0.01121 -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 0.34304 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 -0.82230 2.01856 0.16937 1.75288 2.67875 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 0.13934 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 -0.11559 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 -0.40719 -0.08140 -0.17960 -0.02679 0.00589 104 2S 0.02631 -0.00347 0.11058 0.09866 -0.02328 105 14 H 1S 0.48785 0.10003 0.13941 -0.00075 -0.01883 106 2S 0.04947 -0.08300 -0.07009 -0.11560 -0.08886 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 0.17456 -0.14720 -0.12654 0.13323 0.12439 3 2PX 0.12399 0.37527 0.23976 -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 0.02555 6 3S -2.09033 -0.94232 -1.05510 -0.01378 2.08178 7 3PX 1.34355 0.45166 0.44032 -0.82547 -0.83756 8 3PY 0.04521 -0.18408 -0.47834 1.51781 -0.76031 9 3PZ -0.14127 -0.05021 -0.03187 -0.18300 0.17172 10 4XX -0.43870 -0.12544 -0.52426 0.62322 -0.35854 11 4YY 0.17996 -0.18101 0.26213 -0.51647 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 0.06722 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 0.23976 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 2.09033 -0.94233 -1.05511 0.01378 -2.08179 22 3PX -1.34354 0.45167 0.44033 0.82547 0.83756 23 3PY 0.04521 0.18408 0.47834 1.51782 -0.76031 24 3PZ -0.14127 0.05021 0.03188 -0.18300 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 -0.15823 -0.51974 -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 0.17423 0.02885 0.20469 0.07118 33 2PX -0.14508 0.26494 0.33605 0.40733 0.19731 34 2PY -0.19885 0.19958 0.07904 0.19572 0.08635 35 2PZ 0.01228 -0.01304 0.02647 0.02101 0.00514 36 3S -2.47000 1.09085 0.24735 0.62010 1.60217 37 3PX -0.07867 0.46491 1.06728 1.32641 -0.20357 38 3PY -0.93128 0.43688 0.04527 -0.01371 0.79285 39 3PZ 0.17283 -0.04091 0.09425 0.26720 -0.12217 40 4XX -0.20733 0.69292 -0.20752 0.12670 0.60749 41 4YY -0.20387 -0.40999 0.35479 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 0.26340 -0.13124 0.78768 0.30383 -1.33060 52 3PX 0.54945 -0.08245 0.40511 0.48231 -0.35062 53 3PY -0.71772 -0.08263 -0.28725 -0.69067 0.00569 54 3PZ -0.03618 0.11133 0.15987 -0.06733 -0.17216 55 4XX 0.56401 0.12124 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 -0.34376 -0.14869 0.35469 59 4XZ 0.10000 -0.11252 0.20293 0.08920 -0.04021 60 4YZ -0.35711 0.17956 -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 -0.13124 0.78769 -0.30382 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 0.17423 0.02885 -0.20469 -0.07118 78 2PX 0.14508 0.26493 0.33605 -0.40732 -0.19730 79 2PY -0.19885 -0.19957 -0.07904 0.19572 0.08635 80 2PZ 0.01228 0.01304 -0.02647 0.02101 0.00513 81 3S 2.47001 1.09083 0.24735 -0.62010 -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 -0.02915 -0.36438 -0.71637 0.67277 -0.03182 89 4XZ -0.01007 0.02198 0.13996 -0.04594 0.16765 90 4YZ -0.12063 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 -0.01450 0.08908 93 8 H 1S -0.07208 -0.08629 0.15646 -0.02818 -0.29325 94 2S 0.27401 -0.03584 -0.10992 0.01450 -0.08908 95 9 H 1S 0.14758 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 0.02064 -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 0.06626 -0.01483 0.01268 0.03113 -0.01736 104 2S -0.02651 0.05399 0.02063 0.00312 -0.02254 105 14 H 1S -0.10333 -0.08783 0.07748 -0.01833 -0.04307 106 2S -0.03958 0.02027 0.02455 0.00970 0.14329 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 0.08568 -0.24333 2 2S 1.84344 -0.90976 -0.92897 -0.44107 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 -0.77978 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 -1.00283 11 4YY -0.99224 0.60424 0.59778 0.35784 -1.16254 12 4ZZ -1.08017 0.55318 0.67230 0.29696 -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 -0.44109 -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 -0.88283 -0.77979 -1.70169 22 3PX 0.03368 -0.00591 0.25715 0.25136 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 0.44642 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 -0.15423 -0.29764 -0.15022 -0.26763 -0.04993 32 2S 1.08275 1.85281 0.85751 1.52954 0.18193 33 2PX 0.09429 0.00880 -0.16063 -0.03694 -0.17079 34 2PY 0.06784 -0.04938 -0.06607 -0.14315 -0.07328 35 2PZ -0.00089 0.01148 -0.00393 0.01663 -0.01551 36 3S 0.22230 0.87026 0.68220 1.81964 0.47887 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 -1.15414 -0.59309 -1.26208 -0.25502 41 4YY -0.60130 -1.15796 -0.61156 -1.03246 -0.19081 42 4ZZ -0.59618 -1.15499 -0.55076 -1.00191 -0.15760 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 -0.24995 47 2S 0.56275 0.45019 1.48976 -1.14851 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 -1.36808 1.65953 52 3PX -0.09426 -0.02885 -0.00747 -0.27254 -0.00208 53 3PY -0.08626 0.16051 -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 -0.91210 56 4YY -0.31004 -0.37258 -0.91112 0.77929 -1.07319 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 -0.45018 1.48976 -1.14852 -1.36344 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 -0.59237 1.05837 -1.36810 -1.65951 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 0.93027 0.91209 71 4YY -0.31004 0.37257 -0.91112 0.77930 1.07318 72 4ZZ -0.35849 0.38354 -1.05724 0.78603 0.94060 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 0.85752 1.52954 -0.18195 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 -0.87025 0.68220 1.81963 -0.47889 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 0.25503 86 4YY -0.60131 1.15795 -0.61157 -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 -0.09178 -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 -0.29341 99 11 H 1S 0.02288 -0.02419 0.08231 -0.04595 -0.02847 100 2S -0.15973 0.08200 -0.26727 0.14749 0.26726 101 12 H 1S 0.07922 -0.12058 0.07728 0.08244 -0.02683 102 2S -0.12292 0.22120 -0.09179 -0.12081 0.00691 103 13 H 1S 0.06571 -0.01927 0.09783 0.00334 -0.02178 104 2S -0.09994 0.17780 -0.32740 0.21302 0.29340 105 14 H 1S 0.02288 0.02419 0.08231 -0.04595 0.02847 106 2S -0.15973 -0.08200 -0.26727 0.14748 -0.26726 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 -2.08012 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 0.91520 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 0.16297 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 -0.49220 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 0.03138 104 2S 0.22426 105 14 H 1S -0.00601 106 2S -0.30359 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 0.00286 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 0.29779 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 -0.00026 0.00273 -0.00654 -0.00631 -0.05322 104 2S -0.00121 0.00415 -0.01246 -0.01286 -0.07788 105 14 H 1S -0.00143 0.00247 -0.00444 -0.00378 -0.00777 106 2S -0.00243 0.00411 -0.01123 -0.00753 -0.03130 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 -0.01284 0.00511 0.00143 -0.04802 -0.00124 104 2S -0.00763 -0.00010 -0.00341 -0.06672 -0.00173 105 14 H 1S 0.01946 -0.00735 -0.00253 -0.00311 0.00081 106 2S 0.02354 -0.01237 -0.00596 -0.01807 0.00152 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 0.00043 0.00069 -0.00028 0.00065 -0.00097 104 2S 0.00056 0.00081 -0.00051 0.00222 -0.00307 105 14 H 1S -0.00003 -0.00036 0.00042 -0.00078 0.00103 106 2S -0.00045 -0.00075 0.00109 -0.00035 0.00125 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 0.29779 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 -0.00061 -0.00048 0.00200 0.00278 0.00018 104 2S -0.00141 0.00191 -0.00019 0.01170 0.03285 105 14 H 1S -0.00639 0.01583 -0.02041 -0.01738 -0.02841 106 2S -0.00833 0.02029 -0.03997 -0.02453 -0.04718 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 0.01589 -0.00522 0.00895 0.00627 -0.00027 104 2S 0.01806 -0.00668 0.01319 0.03187 -0.00029 105 14 H 1S 0.02577 -0.00796 -0.02200 -0.02343 -0.00206 106 2S 0.02489 -0.01330 -0.02578 -0.03402 -0.00259 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 -0.00026 0.00061 -0.00047 -0.00067 -0.00217 104 2S -0.00048 0.00076 -0.00064 -0.00178 -0.00403 105 14 H 1S 0.00012 -0.00017 0.00048 -0.00037 0.00011 106 2S 0.00004 -0.00021 0.00118 -0.00009 -0.00039 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 0.00241 -0.00619 0.00207 -0.00547 0.01334 104 2S 0.00283 -0.00767 -0.00241 -0.00561 0.05026 105 14 H 1S 0.00852 -0.01904 0.03485 0.00198 0.00408 106 2S 0.01046 -0.02028 0.06580 0.00120 -0.00348 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 0.00584 -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 0.03175 -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 -0.01551 0.00458 -0.00868 0.01588 -0.00101 104 2S -0.01634 0.00049 -0.00609 0.04633 -0.00148 105 14 H 1S -0.03761 0.00958 0.00195 -0.00470 0.00844 106 2S -0.03479 0.01688 0.00085 -0.00991 0.00622 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 -0.00045 0.00142 0.00071 0.00099 0.00012 104 2S -0.00039 0.00197 0.00124 0.00303 0.00023 105 14 H 1S -0.00409 -0.00106 0.00263 -0.00334 0.00137 106 2S -0.00375 -0.00077 0.00461 -0.00442 0.00117 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 -0.00536 -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 0.07329 -0.02266 97 10 H 1S -0.05145 0.09940 -0.03598 -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 0.00783 -0.02115 0.00457 -0.01844 -0.03023 104 2S 0.01042 -0.02381 0.00250 -0.03600 -0.06879 105 14 H 1S -0.05326 0.10300 -0.20350 -0.13029 0.11588 106 2S -0.00730 0.02274 -0.17896 -0.12030 0.10761 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 -0.02490 0.01426 -0.01404 -0.01516 -0.00219 104 2S -0.02503 0.01357 -0.01761 -0.03147 -0.00271 105 14 H 1S 0.08508 -0.09098 -0.05637 0.04696 0.00669 106 2S 0.01132 -0.07653 -0.05067 0.04379 0.00717 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 -0.00192 0.00683 -0.00141 0.00107 0.00619 104 2S -0.00489 0.00960 -0.00107 0.00275 0.00408 105 14 H 1S -0.00233 -0.00416 0.01194 -0.00867 -0.00607 106 2S -0.00107 -0.00471 0.01062 -0.00789 -0.00536 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 -0.05145 0.09940 -0.03597 0.00301 0.26272 104 2S -0.00471 0.01826 -0.02820 0.00218 0.23388 105 14 H 1S 0.00854 -0.01914 0.01390 0.03183 -0.00469 106 2S 0.00994 -0.02050 0.02658 0.06397 -0.00491 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 0.08230 -0.02282 0.00460 0.12137 -0.00790 104 2S 0.00454 -0.01441 0.00363 0.10778 -0.00760 105 14 H 1S -0.03409 0.00461 0.01481 0.00073 0.00217 106 2S -0.02874 0.00835 0.02610 0.00046 0.00363 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 -0.00856 0.01708 -0.00097 -0.00438 0.00139 104 2S -0.00723 0.01663 -0.00026 -0.00555 0.00162 105 14 H 1S 0.00466 -0.00388 0.00635 0.00076 -0.00238 106 2S 0.00156 -0.00333 0.00595 -0.00002 -0.00378 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 0.00788 -0.02238 0.02390 0.01105 -0.01334 104 2S 0.01329 -0.02883 0.03732 0.02392 -0.06124 105 14 H 1S -0.00795 0.01945 -0.02636 -0.01782 0.01345 106 2S -0.01033 0.02618 -0.04133 -0.03839 -0.00062 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 -0.01472 0.01627 -0.00666 -0.02410 -0.00007 104 2S -0.01679 0.01494 -0.00260 -0.05666 -0.00247 105 14 H 1S 0.02904 -0.02797 -0.00202 0.01084 0.00094 106 2S 0.03176 -0.03429 -0.00881 -0.00008 0.00149 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 -0.00049 0.00336 -0.00020 -0.00779 -0.00156 104 2S 0.00060 0.00378 -0.00200 -0.00756 -0.00057 105 14 H 1S -0.00207 -0.00036 -0.00085 -0.00056 -0.00007 106 2S -0.00311 -0.00055 -0.00082 -0.00158 0.00051 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 -0.00317 -0.01201 0.00113 0.00169 0.00136 104 2S -0.00619 -0.01489 0.00147 0.00103 0.00350 105 14 H 1S 0.00198 0.00691 -0.00768 -0.01815 -0.01893 106 2S 0.00285 0.01038 -0.01639 -0.02587 -0.01825 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 -0.00070 0.03042 0.05761 -0.02262 -0.04779 104 2S 0.00194 0.05761 0.08639 -0.04940 -0.05402 105 14 H 1S -0.01725 -0.02262 -0.04940 -0.00532 -0.00177 106 2S -0.01672 -0.04779 -0.05402 -0.00177 0.00016 101 102 103 104 105 101 12 H 1S 0.21637 102 2S 0.17244 0.15729 103 13 H 1S 0.00105 0.01038 0.21337 104 2S 0.01049 0.01860 0.17291 0.16548 105 14 H 1S -0.01008 -0.02200 -0.02208 -0.02781 0.21525 106 2S -0.02050 -0.03306 -0.02125 -0.02630 0.17267 106 106 2S 0.15703 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 0.03459 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 -0.00001 104 2S 0.00000 0.00007 0.00024 0.00000 -0.00082 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00002 0.00001 0.00000 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 -0.00011 -0.00015 0.00000 -0.00076 0.00000 104 2S -0.00055 0.00001 -0.00001 -0.00523 -0.00003 105 14 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 106 2S 0.00029 0.00038 0.00011 -0.00005 0.00000 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 0.00001 0.00000 -0.00002 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.03459 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 0.00001 0.00000 0.00006 0.00014 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00012 0.00035 0.00004 -0.00001 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 0.00006 0.00007 0.00007 0.00004 0.00000 104 2S 0.00080 0.00059 0.00066 0.00131 0.00000 105 14 H 1S 0.00008 0.00010 0.00004 -0.00001 0.00000 106 2S 0.00092 0.00124 0.00040 -0.00010 -0.00002 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 0.00001 -0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00014 0.00003 -0.00011 0.00055 105 14 H 1S 0.00000 -0.00013 -0.00052 0.00000 0.00000 106 2S 0.00014 -0.00211 -0.00712 0.00001 -0.00003 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 -0.00016 -0.00009 -0.00025 0.00027 0.00000 104 2S -0.00131 -0.00004 -0.00081 0.00358 -0.00002 105 14 H 1S -0.00262 -0.00179 0.00003 -0.00006 0.00012 106 2S -0.00879 -0.00696 0.00002 -0.00027 0.00078 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 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00001 0.00003 -0.00001 -0.00002 0.00000 105 14 H 1S -0.00001 0.00000 0.00000 0.00001 0.00000 106 2S -0.00025 -0.00005 -0.00003 0.00003 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 0.00000 -0.00014 0.00000 -0.00018 -0.00031 104 2S 0.00013 -0.00241 -0.00002 -0.00264 -0.00530 105 14 H 1S -0.00170 0.02778 0.05708 0.02347 0.01731 106 2S -0.00067 0.01076 0.03650 0.01576 0.01169 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 0.06229 -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 -0.00169 -0.00020 -0.00177 -0.00201 0.00000 104 2S -0.00623 -0.00042 -0.00496 -0.00932 -0.00018 105 14 H 1S 0.03186 0.03594 0.01430 0.00988 0.00210 106 2S 0.00795 0.03430 0.01458 0.01045 0.00285 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 -0.00001 0.00005 0.00000 0.00000 0.00007 104 2S -0.00045 0.00091 0.00001 -0.00002 0.00021 105 14 H 1S -0.00046 -0.00071 0.00263 0.00158 0.00071 106 2S -0.00039 -0.00171 0.00056 0.00035 0.00015 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 -0.00159 0.02636 0.00195 0.00003 0.09365 104 2S -0.00043 0.00858 0.00112 0.00002 0.06135 105 14 H 1S 0.00000 -0.00012 -0.00008 -0.00042 0.00000 106 2S 0.00013 -0.00208 -0.00110 -0.00629 0.00001 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 0.03058 0.00176 0.00007 0.06164 -0.00095 104 2S 0.00317 0.00127 0.00006 0.06228 -0.00265 105 14 H 1S -0.00231 -0.00033 -0.00251 0.00000 0.00001 106 2S -0.00715 -0.00133 -0.00987 0.00000 0.00027 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 -0.00097 0.00747 0.00000 0.00037 0.00002 104 2S -0.00250 0.00708 0.00000 0.00012 0.00001 105 14 H 1S 0.00006 0.00000 0.00005 0.00000 0.00000 106 2S 0.00018 -0.00022 0.00022 0.00000 -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 -0.00017 -0.00028 -0.00006 -0.00015 104 2S 0.00019 -0.00314 -0.00291 -0.00084 -0.00452 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00011 0.00017 0.00019 0.00000 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 -0.00108 -0.00220 0.00040 -0.00308 0.00000 104 2S -0.00438 -0.00436 0.00034 -0.01565 -0.00024 105 14 H 1S 0.00006 0.00015 0.00001 0.00001 0.00000 106 2S 0.00093 0.00165 0.00053 0.00000 0.00001 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 0.00003 0.00000 0.00009 0.00001 104 2S 0.00005 0.00036 -0.00005 0.00036 0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00017 0.00000 0.00001 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 106 2S 0.00000 0.00001 0.00000 -0.00014 -0.00067 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 0.00000 0.00000 0.00047 -0.00046 -0.00741 104 2S 0.00003 0.00047 0.00576 -0.00766 -0.02222 105 14 H 1S -0.00064 -0.00046 -0.00766 0.00000 -0.00005 106 2S -0.00284 -0.00741 -0.02222 -0.00005 0.00002 101 102 103 104 105 101 12 H 1S 0.21637 102 2S 0.11352 0.15729 103 13 H 1S 0.00000 0.00020 0.21337 104 2S 0.00021 0.00213 0.11382 0.16548 105 14 H 1S 0.00000 0.00000 -0.00002 -0.00118 0.21525 106 2S 0.00000 -0.00014 -0.00090 -0.00487 0.11367 106 106 2S 0.15703 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 0.56639 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 0.56639 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 0.52574 104 2S 0.32476 105 14 H 1S 0.53050 106 2S 0.32998 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 0.665113 -0.035436 -0.027372 -0.032211 3 C -0.032211 0.665113 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 4.934232 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 -0.007369 0.003809 0.001472 -0.036899 0.359874 -0.041263 14 H 0.000777 0.003142 -0.029602 0.364904 -0.032908 0.003799 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 -0.000178 0.000007 0.000035 0.006698 -0.037742 0.002543 14 H 0.000009 -0.000148 -0.004162 -0.037742 -0.000081 -0.000140 13 14 1 C -0.007369 0.000777 2 C 0.003809 0.003142 3 C 0.001472 -0.029602 4 C -0.036899 0.364904 5 C 0.359874 -0.032908 6 C -0.041263 0.003799 7 H -0.000178 0.000009 8 H 0.000007 -0.000148 9 H 0.000035 -0.004162 10 H 0.006698 -0.037742 11 H -0.037742 -0.000081 12 H 0.002543 -0.000140 13 H 0.606489 -0.006978 14 H -0.006978 0.599606 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 0.139525 12 H 0.126011 13 H 0.149503 14 H 0.139525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.006811 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= -305.8888 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= 2.185609449829D+02 E-N=-9.769113344229D+02 KE= 2.310703029501D+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 1.570672 10 O -0.612572 1.422424 11 O -0.582385 1.404181 12 O -0.500403 0.933233 13 O -0.482852 1.204781 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 1.264765 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 1.184217 32 V 0.212148 1.077905 33 V 0.234541 1.426754 34 V 0.256380 1.641255 35 V 0.269877 1.467272 36 V 0.342131 1.413705 37 V 0.408895 1.816892 38 V 0.482374 1.628604 39 V 0.487835 1.517305 40 V 0.530976 1.953125 41 V 0.552171 1.763348 42 V 0.582335 1.938945 43 V 0.586189 2.105784 44 V 0.601589 2.225638 45 V 0.608771 2.045148 46 V 0.637387 2.140980 47 V 0.643076 2.561525 48 V 0.648332 1.998516 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 2.638506 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 1.063318 2.192685 64 V 1.066504 2.232263 65 V 1.086373 2.133936 66 V 1.166673 2.259556 67 V 1.250755 2.325894 68 V 1.345361 2.443750 69 V 1.385947 2.442059 70 V 1.410979 2.481268 71 V 1.508578 2.637381 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 1.852887 3.098458 78 V 1.861001 3.120666 79 V 1.902087 3.181701 80 V 1.933572 3.448198 81 V 1.943595 3.337605 82 V 2.007152 3.402461 83 V 2.036411 3.319204 84 V 2.054974 3.426341 85 V 2.181407 3.483694 86 V 2.187770 3.600060 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327947 3.649377 90 V 2.383352 3.764997 91 V 2.389471 3.743272 92 V 2.520274 3.898884 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 4.552068 98 V 2.744468 4.443224 99 V 2.945961 4.824677 100 V 3.174900 4.902444 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 10.231130 106 V 4.602417 10.324147 Total kinetic energy from orbitals= 2.310703029501D+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 0.000007370 0.000016258 0.000000785 2 6 0.000006957 -0.000015893 -0.000000751 3 6 -0.000016002 -0.000000685 0.000000821 4 6 0.000018395 0.000010903 0.000007250 5 6 0.000018390 -0.000010686 -0.000007001 6 6 -0.000016778 0.000000414 -0.000000840 7 1 -0.000000999 -0.000002104 -0.000001836 8 1 -0.000001147 0.000002038 0.000001821 9 1 -0.000001333 0.000000367 0.000003140 10 1 -0.000001389 -0.000002067 -0.000004381 11 1 -0.000005466 -0.000000735 -0.000000995 12 1 -0.000001233 -0.000000464 -0.000003170 13 1 -0.000001310 0.000002092 0.000004235 14 1 -0.000005455 0.000000562 0.000000922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018395 RMS 0.000007439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012600 RMS 0.000003194 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00563 0.01174 0.01339 0.01547 0.01952 Eigenvalues --- 0.01983 0.02322 0.03782 0.04061 0.05443 Eigenvalues --- 0.05897 0.09164 0.09278 0.09404 0.12010 Eigenvalues --- 0.15958 0.15960 0.15997 0.15998 0.20496 Eigenvalues --- 0.20730 0.21999 0.27677 0.30028 0.30483 Eigenvalues --- 0.33282 0.33282 0.34087 0.34087 0.35058 Eigenvalues --- 0.35058 0.35073 0.35073 0.35105 0.53422 Eigenvalues --- 0.55304 RFO step: Lambda= 0.00000000D+00 EMin= 5.63402894D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77261 0.00001 0.00000 0.00002 0.00002 2.77262 R2 2.53854 -0.00001 0.00000 -0.00002 -0.00002 2.53852 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53854 -0.00001 0.00000 -0.00002 -0.00002 2.53852 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.85774 0.00001 0.00000 0.00004 0.00004 2.85779 R7 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R8 2.90955 0.00000 0.00000 0.00000 0.00000 2.90955 R9 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08558 R10 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R11 2.85774 0.00001 0.00000 0.00004 0.00004 2.85779 R12 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R13 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08558 R14 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A1 2.10688 0.00000 0.00000 0.00001 0.00001 2.10688 A2 2.06906 0.00000 0.00000 -0.00002 -0.00002 2.06904 A3 2.10707 0.00000 0.00000 0.00001 0.00001 2.10708 A4 2.10688 0.00000 0.00000 0.00001 0.00001 2.10688 A5 2.06906 0.00000 0.00000 -0.00002 -0.00002 2.06904 A6 2.10707 0.00000 0.00000 0.00001 0.00001 2.10708 A7 2.10146 0.00000 0.00000 0.00002 0.00002 2.10149 A8 2.10850 0.00000 0.00000 -0.00002 -0.00002 2.10848 A9 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A10 1.95311 0.00000 0.00000 0.00003 0.00003 1.95313 A11 1.89250 0.00000 0.00000 -0.00002 -0.00002 1.89248 A12 1.93495 0.00000 0.00000 -0.00003 -0.00003 1.93492 A13 1.91169 0.00000 0.00000 0.00003 0.00003 1.91172 A14 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A15 1.84952 0.00000 0.00000 0.00000 0.00000 1.84952 A16 1.95311 0.00000 0.00000 0.00003 0.00003 1.95313 A17 1.91891 0.00000 0.00000 0.00000 0.00000 1.91890 A18 1.91169 0.00000 0.00000 0.00003 0.00003 1.91171 A19 1.93495 0.00000 0.00000 -0.00003 -0.00003 1.93492 A20 1.89250 0.00000 0.00000 -0.00002 -0.00002 1.89248 A21 1.84952 0.00000 0.00000 0.00000 0.00000 1.84952 A22 2.10146 0.00000 0.00000 0.00002 0.00002 2.10149 A23 2.10849 0.00000 0.00000 -0.00002 -0.00002 2.10848 A24 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 D1 0.24079 0.00000 0.00000 -0.00006 -0.00006 0.24073 D2 -2.92091 0.00000 0.00000 -0.00005 -0.00005 -2.92096 D3 -2.92091 0.00000 0.00000 -0.00005 -0.00005 -2.92096 D4 0.20058 0.00000 0.00000 -0.00004 -0.00004 0.20054 D5 0.03376 0.00000 0.00000 0.00000 0.00000 0.03376 D6 3.10505 0.00000 0.00000 0.00001 0.00001 3.10506 D7 -3.08729 0.00000 0.00000 -0.00001 -0.00001 -3.08730 D8 -0.01601 0.00000 0.00000 0.00000 0.00000 -0.01600 D9 0.03376 0.00000 0.00000 0.00000 0.00000 0.03376 D10 3.10504 0.00000 0.00000 0.00002 0.00002 3.10506 D11 -3.08729 0.00000 0.00000 -0.00001 -0.00001 -3.08730 D12 -0.01601 0.00000 0.00000 0.00000 0.00000 -0.01600 D13 -0.52509 0.00000 0.00000 0.00011 0.00011 -0.52499 D14 1.58536 0.00000 0.00000 0.00014 0.00014 1.58550 D15 -2.67434 0.00000 0.00000 0.00011 0.00011 -2.67422 D16 2.68532 0.00000 0.00000 0.00009 0.00009 2.68541 D17 -1.48742 0.00000 0.00000 0.00013 0.00013 -1.48729 D18 0.53607 0.00000 0.00000 0.00010 0.00010 0.53617 D19 0.73683 0.00000 0.00000 -0.00016 -0.00016 0.73666 D20 2.89512 0.00000 0.00000 -0.00019 -0.00019 2.89494 D21 -1.36247 0.00000 0.00000 -0.00017 -0.00017 -1.36264 D22 -1.36247 0.00000 0.00000 -0.00017 -0.00017 -1.36264 D23 0.79583 0.00000 0.00000 -0.00019 -0.00019 0.79564 D24 2.82143 0.00000 0.00000 -0.00018 -0.00018 2.82125 D25 2.89512 0.00000 0.00000 -0.00019 -0.00019 2.89493 D26 -1.22977 0.00000 0.00000 -0.00021 -0.00021 -1.22998 D27 0.79583 0.00000 0.00000 -0.00019 -0.00019 0.79564 D28 -0.52510 0.00000 0.00000 0.00011 0.00011 -0.52499 D29 2.68532 0.00000 0.00000 0.00009 0.00009 2.68541 D30 -2.67434 0.00000 0.00000 0.00011 0.00011 -2.67422 D31 0.53607 0.00000 0.00000 0.00010 0.00010 0.53617 D32 1.58536 0.00000 0.00000 0.00014 0.00014 1.58550 D33 -1.48742 0.00000 0.00000 0.00013 0.00013 -1.48729 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000277 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-2.630642D-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(4,14) 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(5,13) 1.1036 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.715 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5486 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7262 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7151 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5486 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7262 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.405 -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(3,4,14) 110.8645 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.5317 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.9451 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.9696 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9048 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.9452 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.5317 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.8645 -DE/DX = 0.0 ! ! A20 A(6,5,13) 108.4323 -DE/DX = 0.0 ! ! A21 A(11,5,13) 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) -167.3556 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 11.4925 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.9342 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 177.906 -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) -30.0856 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 90.8344 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -153.2282 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 153.8574 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -85.2226 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 30.7148 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 42.217 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 165.8782 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -78.0635 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -78.0636 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 45.5976 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 161.6559 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 165.8782 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -70.4606 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) 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(13,5,6,1) 90.8342 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -85.2227 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061919 0.108359 0.000000 2 6 0 -0.061913 -1.343971 -0.208362 3 6 0 1.084622 -2.042844 -0.168501 4 6 0 2.393548 -1.349276 0.135773 5 6 0 2.393541 0.113687 -0.344135 6 6 0 1.084609 0.807243 -0.039860 7 1 0 -1.012622 0.609345 0.168523 8 1 0 -1.012611 -1.844966 -0.376885 9 1 0 1.082593 -3.124022 -0.289120 10 1 0 2.559346 -1.379812 1.226470 11 1 0 3.235382 0.654364 0.104196 12 1 0 1.082569 1.888421 0.080760 13 1 0 2.559338 0.144224 -1.434832 14 1 0 3.235393 -1.889944 -0.312559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343336 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 1.087761 2.204844 3.397959 3.929283 3.480006 8 H 2.204843 1.087760 2.116828 3.480006 3.929282 9 H 3.441189 2.117781 1.087887 2.246967 3.493475 10 H 3.254215 2.988482 2.135502 1.103649 2.173668 11 H 3.343826 3.868227 3.460500 2.173535 1.096371 12 H 2.117781 3.441190 3.939160 3.493476 2.246968 13 H 2.988481 3.254213 2.926029 2.173667 1.103649 14 H 3.868227 3.343826 2.161007 1.096370 2.173534 6 7 8 9 10 6 C 0.000000 7 H 2.116829 0.000000 8 H 3.397959 2.514182 0.000000 9 H 3.939160 4.305507 2.456331 0.000000 10 H 2.926030 4.223146 3.942841 2.742277 0.000000 11 H 2.161006 4.248730 4.952123 4.366394 2.419586 12 H 1.087888 2.456331 4.305507 5.026072 3.764953 13 H 2.135502 3.942839 4.223144 3.764952 3.066792 14 H 3.460500 4.952123 4.248729 2.481542 1.756669 11 12 13 14 11 H 0.000000 12 H 2.481542 0.000000 13 H 1.756669 2.742278 0.000000 14 H 2.578214 4.366394 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 -0.726166 0.104181 3 6 0 0.113664 -1.425043 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 -0.064321 7 1 0 2.210897 1.227154 -0.272704 8 1 0 2.210895 -1.227157 0.272704 9 1 0 0.115698 -2.506221 0.184939 10 1 0 -1.361064 -0.762018 -1.330651 11 1 0 -2.037107 1.272155 -0.208377 12 1 0 0.115700 2.506222 -0.184941 13 1 0 -1.361061 0.762018 1.330651 14 1 0 -2.037108 -1.272153 0.208378 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547711 5.0411563 2.6739991 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RB3LYP|6-31G(d)|C6H8|XP715|06-Mar- 2018|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity gfprint in tegral=grid=ultrafine pop=full||Title Card Required||0,1|C,-0.0619195, 0.10835913,0.|C,-0.0619125,-1.34397087,-0.208362|C,1.0846215,-2.042843 87,-0.168501|C,2.3935475,-1.34927587,0.135773|C,2.3935405,0.11368713,- 0.344135|C,1.0846085,0.80724313,-0.03986|H,-1.0126225,0.60934513,0.168 523|H,-1.0126105,-1.84496587,-0.376885|H,1.0825925,-3.12402187,-0.2891 2|H,2.5593465,-1.37981187,1.22647|H,3.2353815,0.65436413,0.104196|H,1. 0825685,1.88842113,0.08076|H,2.5593375,0.14422413,-1.434832|H,3.235393 5,-1.88994387,-0.312559||Version=EM64W-G09RevD.01|State=1-A|HF=-233.41 89119|RMSD=3.471e-009|RMSF=7.439e-006|Dipole=0.1485158,0.0000005,-0.00 00002|Quadrupole=1.1522425,0.9065846,-2.058827,0.0000009,-0.0000014,0. 2982973|PG=C01 [X(C6H8)]||@ IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 21:44:47 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX2_M2\diene_631G_jmol.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0619195,0.10835913,0. C,0,-0.0619125,-1.34397087,-0.208362 C,0,1.0846215,-2.04284387,-0.168501 C,0,2.3935475,-1.34927587,0.135773 C,0,2.3935405,0.11368713,-0.344135 C,0,1.0846085,0.80724313,-0.03986 H,0,-1.0126225,0.60934513,0.168523 H,0,-1.0126105,-1.84496587,-0.376885 H,0,1.0825925,-3.12402187,-0.28912 H,0,2.5593465,-1.37981187,1.22647 H,0,3.2353815,0.65436413,0.104196 H,0,1.0825685,1.88842113,0.08076 H,0,2.5593375,0.14422413,-1.434832 H,0,3.2353935,-1.88994387,-0.312559 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(4,14) 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(5,13) 1.1036 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0879 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.715 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.5486 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.7262 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7151 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.5486 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.7262 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.405 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(3,4,14) 110.8645 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.5317 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 109.9451 calculate D2E/DX2 analytically ! ! A15 A(10,4,14) 105.9696 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.9048 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.9452 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.5317 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 110.8645 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 108.4323 calculate D2E/DX2 analytically ! ! A21 A(11,5,13) 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) -167.3556 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 11.4925 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.9342 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 177.906 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) -30.0856 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 90.8344 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) -153.2282 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) 153.8574 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -85.2226 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,14) 30.7148 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 42.217 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 165.8782 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -78.0635 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -78.0636 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) 45.5976 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 161.6559 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 165.8782 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,11) -70.4606 calculate D2E/DX2 analytically ! ! D27 D(14,4,5,13) 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(13,5,6,1) 90.8342 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,12) -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 -0.061919 0.108359 0.000000 2 6 0 -0.061913 -1.343971 -0.208362 3 6 0 1.084622 -2.042844 -0.168501 4 6 0 2.393548 -1.349276 0.135773 5 6 0 2.393541 0.113687 -0.344135 6 6 0 1.084609 0.807243 -0.039860 7 1 0 -1.012622 0.609345 0.168523 8 1 0 -1.012611 -1.844966 -0.376885 9 1 0 1.082593 -3.124022 -0.289120 10 1 0 2.559346 -1.379812 1.226470 11 1 0 3.235382 0.654364 0.104196 12 1 0 1.082569 1.888421 0.080760 13 1 0 2.559338 0.144224 -1.434832 14 1 0 3.235393 -1.889944 -0.312559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343336 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 1.087761 2.204844 3.397959 3.929283 3.480006 8 H 2.204843 1.087760 2.116828 3.480006 3.929282 9 H 3.441189 2.117781 1.087887 2.246967 3.493475 10 H 3.254215 2.988482 2.135502 1.103649 2.173668 11 H 3.343826 3.868227 3.460500 2.173535 1.096371 12 H 2.117781 3.441190 3.939160 3.493476 2.246968 13 H 2.988481 3.254213 2.926029 2.173667 1.103649 14 H 3.868227 3.343826 2.161007 1.096370 2.173534 6 7 8 9 10 6 C 0.000000 7 H 2.116829 0.000000 8 H 3.397959 2.514182 0.000000 9 H 3.939160 4.305507 2.456331 0.000000 10 H 2.926030 4.223146 3.942841 2.742277 0.000000 11 H 2.161006 4.248730 4.952123 4.366394 2.419586 12 H 1.087888 2.456331 4.305507 5.026072 3.764953 13 H 2.135502 3.942839 4.223144 3.764952 3.066792 14 H 3.460500 4.952123 4.248729 2.481542 1.756669 11 12 13 14 11 H 0.000000 12 H 2.481542 0.000000 13 H 1.756669 2.742278 0.000000 14 H 2.578214 4.366394 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 -0.726166 0.104181 3 6 0 0.113664 -1.425043 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 -0.064321 7 1 0 2.210897 1.227154 -0.272704 8 1 0 2.210895 -1.227157 0.272704 9 1 0 0.115698 -2.506221 0.184939 10 1 0 -1.361064 -0.762018 -1.330651 11 1 0 -2.037107 1.272155 -0.208377 12 1 0 0.115700 2.506222 -0.184941 13 1 0 -1.361061 0.762018 1.330651 14 1 0 -2.037108 -1.272153 0.208378 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547711 5.0411563 2.6739991 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.381425383892 1.372251814203 -0.196873257612 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 2.381425383892 1.372251814203 -0.196873257612 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 2.381425383892 1.372251814203 -0.196873257612 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.381425383892 1.372251814203 -0.196873257612 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.381423783433 -1.372254140402 0.196873858888 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 2.381423783433 -1.372254140402 0.196873858888 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 2.381423783433 -1.372254140402 0.196873858888 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.381423783433 -1.372254140402 0.196873858888 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.214794116718 -2.692941891423 0.121547485505 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 0.214794116718 -2.692941891423 0.121547485505 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 0.214794116718 -2.692941891423 0.121547485505 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.214794116718 -2.692941891423 0.121547485505 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.258723104308 -1.382298796407 -0.453447043852 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 -2.258723104308 -1.382298796407 -0.453447043852 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 -2.258723104308 -1.382298796407 -0.453447043852 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.258723104308 -1.382298796407 -0.453447043852 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.258721588979 1.382300616169 0.453447645129 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 -2.258721588979 1.382300616169 0.453447645129 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 -2.258721588979 1.382300616169 0.453447645129 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.258721588979 1.382300616169 0.453447645129 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 0.214795864831 2.692941993530 -0.121548773955 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 0.214795864831 2.692941993530 -0.121548773955 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 0.214795864831 2.692941993530 -0.121548773955 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 0.214795864831 2.692941993530 -0.121548773955 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 4.177989676602 2.318985762109 -0.515335574704 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 4.177989676602 2.318985762109 -0.515335574704 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 4.177986649559 -2.318989872874 0.515336175981 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 4.177986649559 -2.318989872874 0.515336175981 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 0.218637027154 -4.736072196061 0.349484361928 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 0.218637027154 -4.736072196061 0.349484361928 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -2.572037562934 -1.440004801018 -2.514565667812 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 -2.572037562934 -1.440004801018 -2.514565667812 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -3.849574855159 2.404025332575 -0.393775161754 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 -3.849574855159 2.404025332575 -0.393775161754 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.218642250030 4.736072330746 -0.349487540104 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 0.218642250030 4.736072330746 -0.349487540104 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.572032757115 1.440005855687 2.514566269089 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 -2.572032757115 1.440005855687 2.514566269089 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.849577161670 -2.404019985188 0.393777652757 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 -3.849577161670 -2.404019985188 0.393777652757 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 218.5609449829 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\xp715\Desktop\TS comp\EX2_M2\diene_631G_jmol.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=0.18D-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= 1.42D-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 -- -0.01710 0.08742 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 0.48783 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 1.25075 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 0.11423 -0.10096 0.69267 2 2S -0.00011 0.00020 0.00518 -0.00468 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 0.00255 -0.00298 -0.00823 7 3PX -0.00016 0.00101 -0.00166 0.00202 0.00131 8 3PY 0.00034 0.00138 0.00028 -0.00033 -0.00074 9 3PZ -0.00002 -0.00014 0.00023 -0.00017 -0.00014 10 4XX 0.00000 0.00005 -0.00124 0.00113 -0.00652 11 4YY 0.00001 0.00000 -0.00130 0.00113 -0.00680 12 4ZZ -0.00011 0.00004 -0.00124 0.00106 -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 0.11325 0.10205 0.69256 17 2S -0.00011 -0.00020 0.00514 0.00472 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 0.00252 0.00300 -0.00822 22 3PX -0.00016 -0.00101 -0.00164 -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 -0.00128 -0.00114 -0.00680 27 4ZZ -0.00011 -0.00004 -0.00123 -0.00108 -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 0.68898 0.69747 -0.11409 32 2S 0.00084 -0.00113 0.03427 0.03470 -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 -0.01044 -0.01078 0.00523 37 3PX -0.00192 0.00161 -0.00001 0.00002 0.00117 38 3PY 0.00130 -0.00170 -0.00187 -0.00163 0.00154 39 3PZ -0.00036 0.00042 0.00038 0.00025 -0.00013 40 4XX -0.00050 0.00047 -0.00635 -0.00650 0.00087 41 4YY -0.00030 0.00034 -0.00643 -0.00651 0.00094 42 4ZZ -0.00041 0.00031 -0.00662 -0.00668 0.00096 43 4XY 0.00007 -0.00012 0.00011 0.00009 -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 0.70176 -0.70181 -0.02268 -0.02504 0.00257 47 2S 0.03531 -0.03572 -0.00136 -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 0.00279 0.00304 -0.00067 52 3PX -0.00104 0.00116 0.00163 0.00117 -0.00021 53 3PY 0.00112 0.00207 -0.00003 -0.00056 0.00004 54 3PZ 0.00020 0.00101 -0.00015 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 0.00012 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 0.70171 0.70187 -0.02292 0.02482 0.00257 62 2S 0.03531 0.03572 -0.00138 0.00124 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 0.00282 -0.00301 -0.00067 67 3PX -0.00104 -0.00116 0.00164 -0.00115 -0.00021 68 3PY -0.00112 0.00207 0.00004 -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 0.69565 -0.69081 -0.11410 77 2S 0.00084 0.00113 0.03460 -0.03437 -0.00615 78 2PX 0.00013 0.00007 -0.00008 0.00010 -0.00020 79 2PY 0.00013 -0.00001 -0.00011 0.00010 0.00021 80 2PZ -0.00001 -0.00003 0.00002 -0.00005 -0.00002 81 3S 0.00313 0.00423 -0.01054 0.01067 0.00524 82 3PX -0.00192 -0.00161 -0.00001 -0.00002 0.00117 83 3PY -0.00130 -0.00170 0.00188 -0.00161 -0.00154 84 3PZ 0.00036 0.00042 -0.00038 0.00025 0.00013 85 4XX -0.00050 -0.00047 -0.00641 0.00644 0.00087 86 4YY -0.00030 -0.00034 -0.00649 0.00645 0.00094 87 4ZZ -0.00041 -0.00031 -0.00668 0.00662 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 0.00042 0.00116 95 9 H 1S -0.00007 0.00005 -0.00031 -0.00028 0.00003 96 2S 0.00037 -0.00020 0.00095 0.00110 0.00008 97 10 H 1S -0.00006 -0.00022 -0.00025 -0.00008 0.00000 98 2S 0.00211 -0.00196 0.00014 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 0.00096 -0.00109 0.00008 103 13 H 1S -0.00006 0.00022 -0.00025 0.00007 0.00000 104 2S 0.00211 0.00196 0.00015 -0.00039 -0.00006 105 14 H 1S -0.00008 -0.00015 0.00000 -0.00009 0.00002 106 2S 0.00174 -0.00209 0.00044 -0.00025 0.00012 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 -0.69470 -0.09472 0.10588 -0.07316 -0.07804 2 2S -0.03505 0.18077 -0.20689 0.14547 0.15889 3 2PX 0.00018 -0.05350 -0.00091 -0.06342 -0.00987 4 2PY 0.00030 -0.02014 0.03761 0.08558 0.09619 5 2PZ -0.00005 0.00799 -0.00638 -0.00081 -0.01615 6 3S 0.01718 0.11809 -0.15157 0.09250 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 0.69482 -0.09472 0.10589 0.07315 0.07804 17 2S 0.03505 0.18077 -0.20691 -0.14544 -0.15889 18 2PX -0.00018 -0.05350 -0.00090 0.06342 0.00987 19 2PY 0.00030 0.02014 -0.03759 0.08559 0.09619 20 2PZ -0.00005 -0.00799 0.00638 -0.00081 -0.01615 21 3S -0.01718 0.11809 -0.15158 -0.09248 -0.11541 22 3PX 0.00370 -0.00463 -0.00865 -0.01137 -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 -0.00624 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 -0.10187 -0.09271 0.01520 0.12679 0.01449 32 2S -0.00550 0.17663 -0.02995 -0.24688 -0.02807 33 2PX -0.00015 0.01119 -0.10978 -0.02205 -0.16967 34 2PY -0.00014 0.05461 -0.01063 -0.02039 -0.00572 35 2PZ -0.00001 -0.00629 -0.01061 0.00578 -0.03167 36 3S 0.00799 0.11312 -0.02381 -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 0.06273 -0.10245 47 2S 0.00027 0.16567 0.21506 -0.12109 0.20646 48 2PX -0.00004 0.03693 -0.02490 -0.04251 -0.01910 49 2PY 0.00000 0.01987 0.04046 0.06396 -0.09801 50 2PZ 0.00001 0.01382 0.01052 -0.00032 -0.04015 51 3S -0.00313 0.13095 0.18363 -0.10492 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 0.00141 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 -0.11097 -0.06271 0.10245 62 2S -0.00027 0.16567 0.21508 0.12105 -0.20646 63 2PX 0.00004 0.03693 -0.02489 0.04252 0.01910 64 2PY 0.00000 -0.01987 -0.04044 0.06396 -0.09801 65 2PZ 0.00001 -0.01382 -0.01052 -0.00032 -0.04015 66 3S 0.00313 0.13095 0.18365 0.10488 -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 0.10185 -0.09271 0.01518 -0.12679 -0.01449 77 2S 0.00550 0.17663 -0.02991 0.24689 0.02807 78 2PX 0.00015 0.01119 -0.10978 0.02207 0.16967 79 2PY -0.00014 -0.05461 0.01062 -0.02039 -0.00572 80 2PZ -0.00001 0.00629 0.01062 0.00578 -0.03167 81 3S -0.00799 0.11312 -0.02378 0.19780 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 0.00195 0.00255 -0.00213 86 4YY -0.00076 0.00222 -0.00019 0.00092 0.00025 87 4ZZ -0.00087 -0.00972 0.00190 -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 -0.06326 0.04175 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 -0.00203 -0.02253 95 9 H 1S 0.00006 0.03672 -0.00651 -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 -0.03749 0.09614 98 2S -0.00010 0.00153 0.01503 -0.00566 0.03500 99 11 H 1S -0.00007 0.04002 0.07235 0.03992 -0.09785 100 2S -0.00016 0.00579 0.01531 0.00891 -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 -0.00009 0.04333 0.06717 0.03748 -0.09614 104 2S 0.00010 0.00153 0.01503 0.00566 -0.03500 105 14 H 1S 0.00007 0.04002 0.07234 -0.03993 0.09785 106 2S 0.00016 0.00579 0.01531 -0.00892 0.03809 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 -0.10986 -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 -0.15817 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 0.04618 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 -0.09326 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 -0.00180 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 -0.00275 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 -0.01301 94 2S -0.02982 -0.08106 -0.06759 0.08209 -0.01268 95 9 H 1S 0.11928 -0.11369 0.11890 -0.05185 -0.03115 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 -0.03825 -0.02189 0.13415 0.09716 -0.00626 104 2S -0.01749 -0.02008 0.08377 0.07891 -0.00588 105 14 H 1S -0.04566 -0.07803 -0.02110 0.15468 0.04755 106 2S -0.01784 -0.04716 -0.00634 0.11446 0.04269 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 0.02488 -0.03508 -0.07969 0.26335 0.04825 34 2PY 0.30378 0.02513 -0.02287 -0.04557 -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 0.01952 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 0.07830 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 0.09503 -0.00311 0.13786 -0.03450 68 3PY 0.01138 -0.07830 -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 -0.04558 0.20529 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 -0.09590 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 0.01057 -0.14272 0.06303 -0.12604 -0.09852 100 2S 0.01357 -0.13794 0.05921 -0.12928 -0.10670 101 12 H 1S 0.17078 -0.01993 0.03480 -0.03384 0.15512 102 2S 0.16013 -0.02414 0.03564 -0.04769 0.18124 103 13 H 1S 0.04623 -0.00259 -0.20314 -0.03620 0.05461 104 2S 0.03851 -0.00481 -0.18832 -0.03262 0.06332 105 14 H 1S -0.01058 -0.14272 0.06303 0.12604 -0.09852 106 2S -0.01357 -0.13794 0.05921 0.12928 -0.10670 21 22 23 24 25 O O V V V Eigenvalues -- -0.29944 -0.20554 -0.01710 0.08742 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 -0.07291 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 0.07291 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 -0.68417 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 0.72946 -0.68417 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 -0.01559 -0.00778 0.00235 0.00151 -0.08250 78 2PX 0.03541 -0.04200 0.05937 0.01423 0.00233 79 2PY 0.04078 -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 0.00892 -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 0.05025 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 0.22958 99 11 H 1S 0.06003 -0.03411 0.04610 0.00955 0.04810 100 2S 0.08742 -0.02725 0.13476 -0.31459 0.68186 101 12 H 1S 0.00291 -0.00137 -0.00360 0.01597 0.04949 102 2S 0.00215 -0.00390 -0.00422 0.05025 0.71620 103 13 H 1S -0.06484 0.09123 -0.06805 -0.06431 -0.01497 104 2S -0.05214 0.14998 -0.13977 -0.66819 0.22958 105 14 H 1S -0.06003 -0.03411 -0.04610 0.00955 0.04810 106 2S -0.08742 -0.02725 -0.13476 -0.31459 0.68186 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 -0.07273 -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 -1.12647 7 3PX -0.28403 -0.27691 -0.07607 -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 0.28402 -0.27691 0.07606 -0.18747 0.44256 23 3PY 0.00399 0.23808 0.05585 0.41403 0.00217 24 3PZ 0.04350 -0.35548 -0.03163 0.06366 -0.02322 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 0.35524 1.42903 0.39194 37 3PX 0.07735 0.23582 0.07921 -0.10876 -0.41751 38 3PY -0.38428 0.13480 -0.46983 -0.36562 -0.10806 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 0.01978 1.08624 1.45415 -0.67040 -1.63172 52 3PX -0.40433 -0.26525 0.00222 -0.31392 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 0.08561 0.01400 -0.04677 0.00439 65 2PZ 0.14567 0.07114 -0.20443 -0.05772 -0.10719 66 3S -0.01975 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 -0.44974 -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 -0.75053 -0.26045 -0.35525 1.42902 -0.39194 82 3PX -0.07734 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 0.45573 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 0.78310 -0.89130 95 9 H 1S -0.04364 0.02578 -0.00726 -0.02930 -0.02753 96 2S -0.88413 0.28629 -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 0.85116 -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 0.28627 0.73771 -1.00914 0.36600 103 13 H 1S -0.03868 0.01547 0.06630 -0.00501 0.00487 104 2S -0.53909 -0.54937 1.24003 0.41886 -0.17313 105 14 H 1S -0.05160 -0.02612 0.02091 -0.03198 0.01935 106 2S -0.85118 -0.79449 -0.08544 -0.09237 1.02039 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 0.37176 -0.81199 0.46579 7 3PX 0.85168 -0.17057 -0.61159 -0.27416 0.45277 8 3PY 0.34420 0.09548 -0.33661 0.97482 0.38224 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 0.01584 -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 -0.00227 -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 0.30970 -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 0.15293 1.32554 0.17703 -1.07326 52 3PX 0.49744 -0.09803 0.83561 -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 0.15293 -1.32554 -0.17704 -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 0.55967 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 -0.30970 -0.80646 0.16188 -1.37870 0.71799 82 3PX -0.13606 0.12646 -0.58844 0.34610 -0.95099 83 3PY -0.81212 -0.07386 -0.18847 0.07919 -1.12349 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 0.05721 -0.65660 95 9 H 1S -0.05150 -0.01567 0.02879 0.08735 -0.00169 96 2S -1.07383 0.43770 -0.07502 -0.19987 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 0.12332 -0.32042 101 12 H 1S 0.05150 -0.01567 -0.02879 -0.08735 -0.00169 102 2S 1.07383 0.43770 0.07503 0.19987 0.96445 103 13 H 1S -0.00845 0.02000 -0.05339 0.00887 -0.02479 104 2S -0.35130 1.17577 -0.40635 -0.14487 -0.07041 105 14 H 1S 0.04005 -0.01562 0.04847 0.04856 -0.08998 106 2S 0.66773 -1.01639 0.47838 -0.12332 -0.32042 36 37 38 39 40 V V V V V Eigenvalues -- 0.34213 0.40890 0.48237 0.48783 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 2.43425 -0.07282 0.35171 7 3PX -1.33353 -1.26458 -2.64032 -0.23429 -0.39936 8 3PY 0.90489 -2.25490 1.68326 0.35325 0.20307 9 3PZ 0.14833 0.44391 0.01566 -0.01969 -0.33832 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 0.19810 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 -2.43426 -0.07286 -0.35171 22 3PX -1.33353 1.26458 2.64033 -0.23424 0.39937 23 3PY -0.90488 -2.25490 1.68327 -0.35322 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 -0.00673 -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 -0.09439 0.09926 33 2PX -0.20373 -0.18431 0.11464 -0.32598 -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 1.99045 3.06007 0.09067 0.19889 37 3PX -1.57694 -0.62381 2.59297 0.66293 0.56695 38 3PY -1.06197 1.82777 1.52661 0.16035 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 -1.90685 -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 0.29910 -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 1.90685 0.52610 0.15787 -0.23309 67 3PX 0.12180 1.72416 0.10526 -0.14001 -0.17987 68 3PY -0.35063 -0.00110 -1.44134 -0.29912 -0.04646 69 3PZ 0.27745 -0.43548 -0.21273 -0.01180 -0.24973 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 -0.11463 -0.32599 0.11528 79 2PY 0.14059 0.11206 0.01801 0.05202 0.10721 80 2PZ 0.00287 -0.08922 0.00143 0.05688 0.40614 81 3S -1.76238 -1.99044 -3.06006 0.09061 -0.19889 82 3PX -1.57694 0.62382 -2.59297 0.66288 -0.56695 83 3PY 1.06197 1.82777 1.52662 -0.16032 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 0.10115 93 8 H 1S 0.10815 0.02614 0.03137 0.02497 0.01762 94 2S 0.22631 -0.95186 -0.54060 -0.04940 -0.10115 95 9 H 1S -0.02197 -0.10365 0.05069 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 0.00044 0.09946 -0.05111 -0.01342 0.24430 104 2S -0.18032 0.09675 0.13644 0.00318 0.02237 105 14 H 1S -0.07699 -0.02242 -0.02327 0.07447 0.16686 106 2S 0.30123 -0.14701 -0.10210 -0.08451 -0.06074 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 -0.03255 -0.78491 -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 0.78491 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 0.11851 0.12132 0.54988 36 3S 0.07029 -0.18507 0.66837 0.59740 0.02328 37 3PX -0.05280 -0.57111 -0.24512 0.10709 -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 0.06753 48 2PX -0.39868 0.16180 0.20372 -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 -0.53625 -0.52189 -0.35643 -0.25358 52 3PX 0.44843 -0.12770 -0.46869 0.40607 -0.31256 53 3PY 0.01033 0.61721 -0.08050 -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 -0.20372 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 -0.53624 0.52189 0.35643 -0.25358 67 3PX 0.44843 -0.12770 0.46869 -0.40607 -0.31257 68 3PY -0.01033 -0.61721 -0.08050 -0.54838 -0.15657 69 3PZ -0.02096 -0.29958 -0.23923 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 -0.00726 -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 0.13645 0.08788 0.04304 0.10067 0.09178 80 2PZ -0.01345 0.31885 0.11850 0.12132 -0.54988 81 3S 0.07029 -0.18507 -0.66836 -0.59740 0.02328 82 3PX -0.05281 -0.57111 0.24513 -0.10709 -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 -0.01211 0.14630 0.03582 -0.18151 0.02156 104 2S -0.01471 0.10458 0.11484 0.01274 -0.02215 105 14 H 1S 0.26438 0.01796 -0.01153 -0.12070 0.05752 106 2S -0.09022 -0.00771 -0.06643 -0.04102 -0.06666 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 -0.17241 -0.08151 0.04963 -0.07966 5 2PZ 0.00857 -0.19080 -0.43908 0.49166 -0.00442 6 3S 0.77425 -0.13764 0.55393 0.17047 0.62924 7 3PX 0.20510 -0.08240 -0.04150 -0.35803 -0.30701 8 3PY -0.21005 0.18997 0.18249 -0.03537 -0.68026 9 3PZ -0.02498 0.19379 0.60635 -0.63356 0.27831 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 -0.00441 21 3S 0.77425 0.13764 0.55394 -0.17047 -0.62923 22 3PX 0.20509 0.08240 -0.04150 0.35803 0.30700 23 3PY 0.21005 0.18997 -0.18249 -0.03536 -0.68026 24 3PZ 0.02498 0.19379 -0.60634 -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 -0.01506 0.00343 -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 0.02025 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 0.28882 36 3S 0.43377 -0.66003 -0.30515 0.30381 0.36627 37 3PX -0.19284 0.20914 -0.11544 -0.11829 -0.29755 38 3PY 0.08959 -0.57130 -0.75244 0.24459 0.52013 39 3PZ 0.01806 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 -0.42831 -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 0.18280 52 3PX -0.33983 1.32055 0.51971 -0.27735 -1.00744 53 3PY 0.29060 1.17335 0.29344 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 -0.23974 -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 0.51970 0.27735 1.00744 68 3PY -0.29059 1.17336 -0.29344 0.41024 0.95725 69 3PZ 0.22676 0.36747 -1.00284 -0.01349 0.89444 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 -0.30514 -0.30381 -0.36627 82 3PX -0.19284 -0.20914 -0.11544 0.11829 0.29755 83 3PY -0.08960 -0.57130 0.75243 0.24460 0.52013 84 3PZ -0.01807 0.21584 0.05531 0.71960 -0.87966 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 -0.34949 -0.13026 -0.15097 -0.04573 0.01519 92 2S -0.05141 0.21825 -0.00032 0.08394 0.20787 93 8 H 1S -0.34950 0.13026 -0.15097 0.04573 -0.01519 94 2S -0.05141 -0.21825 -0.00033 -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 0.14098 99 11 H 1S -0.07733 -0.17067 -0.00805 0.06528 0.12000 100 2S -0.00826 -0.44376 0.16087 -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 -0.07556 -0.05739 0.14315 -0.11148 -0.29932 104 2S -0.09768 -0.29152 0.32091 0.00967 -0.14099 105 14 H 1S -0.07733 0.17067 -0.00805 -0.06528 -0.12000 106 2S -0.00826 0.44376 0.16088 0.06161 -0.07368 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 0.17875 0.11633 0.04552 -0.13803 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 0.47087 0.88091 7 3PX -0.11705 0.16190 2.05055 -0.69735 -0.65997 8 3PY -0.06650 -0.49409 1.22606 -1.29495 -0.03100 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 -0.04551 -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 -0.58621 1.95665 -0.47091 0.88091 22 3PX -0.11705 0.16190 -2.05054 0.69737 -0.65996 23 3PY 0.06650 0.49409 1.22607 -1.29495 0.03097 24 3PZ 1.26918 0.08897 -0.28863 0.32966 -0.09084 25 4XX 0.00294 -0.00999 -0.02185 -0.01213 0.03384 26 4YY 0.00175 -0.02437 0.04553 -0.02126 -0.03298 27 4ZZ 0.00022 0.02389 0.00077 0.00686 -0.00165 28 4XY 0.02596 -0.04238 0.04919 0.04946 0.03219 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 -0.32058 0.45081 35 2PZ 0.39780 -0.10257 0.03265 0.17363 0.01472 36 3S -0.07417 -1.04650 -0.13325 0.86670 -0.13409 37 3PX -0.19887 1.38525 -0.95333 -1.40535 -0.46858 38 3PY -0.60324 -0.49820 -1.15011 1.12615 -1.68974 39 3PZ -1.04613 0.18297 -0.24026 -0.49762 0.20961 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 -0.02186 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 -0.24087 49 2PY -0.13505 0.24991 -0.20273 -0.34108 -0.25959 50 2PZ -0.30554 -0.00099 -0.35171 0.25811 0.51062 51 3S -0.48320 0.79069 0.63875 -0.62222 0.04180 52 3PX 0.18756 0.80098 -0.73675 -0.72583 0.77827 53 3PY 0.36726 -0.51070 1.31570 1.46871 0.79272 54 3PZ 0.96014 0.41408 0.84085 -0.36687 -1.27053 55 4XX -0.01508 0.03724 0.00000 -0.08743 -0.02806 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 0.02276 -0.24088 64 2PY 0.13504 -0.24991 -0.20273 -0.34109 0.25958 65 2PZ 0.30554 0.00099 -0.35171 0.25813 -0.51061 66 3S -0.48320 0.79068 -0.63875 0.62222 0.04182 67 3PX 0.18756 0.80097 0.73675 0.72580 0.77830 68 3PY -0.36725 0.51070 1.31570 1.46874 -0.79267 69 3PZ -0.96013 -0.41408 0.84084 -0.36692 1.27051 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 -0.05451 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 0.08392 79 2PY -0.16497 -0.17517 0.12295 -0.32056 -0.45082 80 2PZ -0.39780 0.10257 0.03265 0.17363 -0.01472 81 3S -0.07417 -1.04650 0.13325 -0.86670 -0.13411 82 3PX -0.19887 1.38525 0.95333 1.40537 -0.46853 83 3PY 0.60324 0.49819 -1.15012 1.12609 1.68978 84 3PZ 1.04612 -0.18297 -0.24026 -0.49762 -0.20963 85 4XX 0.00099 0.04258 0.00331 -0.04995 -0.03524 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 -0.05229 -0.07141 0.27883 0.02868 -0.06384 92 2S -0.01300 0.03157 -1.38515 0.54636 0.27111 93 8 H 1S -0.05229 -0.07141 -0.27883 -0.02868 -0.06384 94 2S -0.01300 0.03158 1.38515 -0.54637 0.27110 95 9 H 1S -0.03466 0.23587 -0.16990 -0.43567 0.21788 96 2S -0.23056 -0.24526 -0.36848 0.93894 -1.22650 97 10 H 1S 0.04096 0.26593 -0.19014 0.14289 0.28532 98 2S 0.39269 0.17505 0.60933 -0.47329 -0.93747 99 11 H 1S 0.04116 0.21491 -0.16733 0.25466 -0.28582 100 2S 0.05136 0.17615 0.43696 -0.61665 1.16623 101 12 H 1S -0.03466 0.23587 0.16990 0.43566 0.21789 102 2S -0.23057 -0.24526 0.36849 -0.93890 -1.22653 103 13 H 1S 0.04096 0.26593 0.19014 -0.14291 0.28532 104 2S 0.39268 0.17505 -0.60932 0.47333 -0.93746 105 14 H 1S 0.04116 0.21491 0.16733 -0.25465 -0.28583 106 2S 0.05136 0.17615 -0.43696 0.61661 1.16625 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 0.27320 -0.15836 -0.24012 4 2PY -0.38130 0.25946 -0.11156 -0.02991 -0.20443 5 2PZ 0.11943 -0.10778 -0.01193 0.00255 0.01940 6 3S 0.11200 -0.52451 0.73213 -0.50762 1.30771 7 3PX 1.11969 -1.37166 -1.38574 0.37300 0.23936 8 3PY 1.86140 -0.56667 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 -0.05429 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 0.48574 -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 -0.50761 1.30770 22 3PX -1.11968 -1.37167 1.38575 0.37297 0.23935 23 3PY 1.86140 0.56670 0.51846 0.31541 -0.40241 24 3PZ -0.38885 -0.35623 -0.01553 -0.07781 0.00550 25 4XX -0.04507 -0.00478 -0.05892 0.02912 0.01302 26 4YY 0.05429 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 0.39666 -0.09409 0.26696 -0.14987 -0.41761 33 2PX -0.27576 0.02815 -0.11954 -0.09999 0.09775 34 2PY -0.18234 0.31249 -0.56609 0.19463 0.37102 35 2PZ -0.00841 -0.04895 -0.04571 -0.03162 -0.06570 36 3S -1.18335 -0.26510 0.02841 0.56250 0.80714 37 3PX 1.23665 -0.14730 0.83396 0.83173 -0.41320 38 3PY 0.17411 -1.17766 1.61684 -0.33326 -0.58030 39 3PZ 0.26868 0.21501 0.08718 0.20368 0.09233 40 4XX 0.06535 -0.03271 0.06804 -0.00450 -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 0.59987 -0.32457 48 2PX -0.17041 0.16190 -0.07081 -0.20217 0.38706 49 2PY 0.06188 0.07182 0.10378 -0.07208 0.18492 50 2PZ 0.27203 -0.17345 -0.34057 -0.21675 -0.06747 51 3S 0.31066 0.44620 -0.89032 -0.68399 0.68290 52 3PX 0.65738 -0.18219 0.34227 0.54520 -0.63752 53 3PY -0.89373 -0.11758 -0.59864 -0.09869 -0.18727 54 3PZ -0.51327 0.21859 0.43869 0.34066 0.10174 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 -0.26775 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 -0.34056 0.21676 0.06747 66 3S -0.31066 0.44620 0.89030 -0.68401 0.68290 67 3PX -0.65738 -0.18220 -0.34226 0.54520 -0.63752 68 3PY -0.89373 0.11757 -0.59864 0.09869 0.18727 69 3PZ -0.51327 -0.21859 0.43868 -0.34068 -0.10174 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 0.27576 0.02816 0.11953 -0.09999 0.09775 79 2PY -0.18233 -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 -0.02840 0.56250 0.80714 82 3PX -1.23665 -0.14732 -0.83394 0.83174 -0.41319 83 3PY 0.17410 1.17766 1.61684 0.33323 0.58030 84 3PZ 0.26869 -0.21500 0.08717 -0.20368 -0.09233 85 4XX -0.06535 -0.03271 -0.06804 -0.00449 -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 1.44556 0.40149 -0.34314 -0.75159 93 8 H 1S -0.30618 -0.35661 0.03069 0.24496 0.23695 94 2S 1.44872 1.44558 -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 -0.53289 -0.84372 97 10 H 1S 0.22607 -0.26078 -0.35603 -0.53252 0.03557 98 2S -0.53773 0.32982 0.89904 0.89521 -0.13323 99 11 H 1S 0.16177 0.14972 -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 -0.53286 -0.84372 103 13 H 1S -0.22607 -0.26078 0.35602 -0.53253 0.03557 104 2S 0.53773 0.32982 -0.89902 0.89523 -0.13323 105 14 H 1S -0.16177 0.14973 0.17224 -0.30411 0.29216 106 2S 0.34469 -0.52587 -0.16492 0.60975 -0.90552 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 -0.30871 -0.81526 -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 -0.05595 3.74140 -1.20867 7 3PX -1.15808 -1.78968 -1.76882 -0.87734 -0.29117 8 3PY 1.78974 2.66543 1.81173 1.52504 -0.89222 9 3PZ -0.16536 -0.27029 -0.20759 -0.00858 -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 -0.61886 0.30873 -0.81525 -0.21317 18 2PX -0.14838 -0.33028 -0.24297 0.12847 0.26433 19 2PY -0.21761 -0.37379 0.04937 0.22643 -0.13654 20 2PZ 0.00661 0.02927 -0.00923 0.00629 0.01650 21 3S 0.70585 1.85125 0.05585 3.74139 -1.20866 22 3PX 1.15808 1.78968 1.76884 -0.87731 -0.29120 23 3PY 1.78974 2.66543 1.81177 -1.52501 0.89220 24 3PZ -0.16536 -0.27029 -0.20759 0.00857 0.09117 25 4XX -0.06774 -0.12343 0.03655 -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 -0.00742 -0.00939 0.04042 30 4YZ 0.00887 -0.00791 0.09655 0.02273 0.03464 31 3 C 1S 0.00435 -0.01602 0.00700 0.02441 0.00416 32 2S -0.44538 -0.63271 0.42424 0.91658 0.08925 33 2PX -0.11929 -0.15621 -0.11368 0.24282 -0.02356 34 2PY 0.17933 -0.06052 0.39875 -0.01696 -0.06618 35 2PZ -0.03246 0.00729 -0.05380 0.01063 -0.00978 36 3S 2.14109 2.56790 0.70257 -3.46214 -0.55765 37 3PX 0.91959 1.14744 1.68899 -1.97992 1.73474 38 3PY -0.28111 0.18521 -1.57250 0.04296 0.26176 39 3PZ 0.16522 0.19813 0.39433 -0.18428 -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 -0.02726 0.15736 49 2PY -0.18461 0.02938 0.17040 0.00530 0.16897 50 2PZ -0.02502 0.22136 -0.03983 -0.04012 -0.23348 51 3S -1.35477 0.99489 1.73631 -1.15971 2.02136 52 3PX 0.34497 -0.16728 0.44148 -0.04364 -0.26129 53 3PY 0.16289 -0.09888 -0.34032 0.23670 -1.45981 54 3PZ 0.00143 -0.43553 0.37337 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 -0.04290 -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 0.14831 0.37856 -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 -0.99489 -1.73627 -1.15975 2.02137 67 3PX -0.34497 0.16728 -0.44148 -0.04365 -0.26129 68 3PY 0.16289 -0.09887 -0.34030 -0.23670 1.45981 69 3PZ 0.00143 -0.43553 0.37335 -0.09595 -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 -0.42426 0.91657 0.08925 78 2PX 0.11929 0.15621 0.11367 0.24283 -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 -0.70249 -3.46215 -0.55763 82 3PX -0.91959 -1.14744 -1.68893 -1.97995 1.73476 83 3PY -0.28111 0.18521 -1.57250 -0.04300 -0.26174 84 3PZ 0.16521 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 0.03942 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 -0.02367 -0.03456 0.05535 91 7 H 1S 0.10500 0.06841 0.16852 -0.20698 0.15662 92 2S 0.10950 0.41714 0.28337 -0.27663 0.34003 93 8 H 1S -0.10500 -0.06841 -0.16851 -0.20699 0.15662 94 2S -0.10950 -0.41714 -0.28336 -0.27664 0.34003 95 9 H 1S 0.10626 -0.12851 -0.42890 0.24073 0.11387 96 2S -0.57747 -0.07806 -0.61747 0.46109 0.13052 97 10 H 1S -0.30753 0.22000 0.03405 -0.01641 0.16625 98 2S 0.53603 -0.71611 0.08221 0.36655 0.20428 99 11 H 1S 0.53889 -0.24939 0.02102 0.03203 -0.54612 100 2S -1.01041 0.32295 0.26518 0.11544 -0.66174 101 12 H 1S -0.10626 0.12851 0.42889 0.24074 0.11387 102 2S 0.57747 0.07806 0.61746 0.46111 0.13051 103 13 H 1S 0.30753 -0.22000 -0.03405 -0.01641 0.16625 104 2S -0.53603 0.71612 -0.08222 0.36655 0.20428 105 14 H 1S -0.53889 0.24939 -0.02103 0.03203 -0.54612 106 2S 1.01041 -0.32295 -0.26519 0.11544 -0.66174 66 67 68 69 70 V V V V V Eigenvalues -- 1.16667 1.25075 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 3.13136 -0.74310 -1.64500 7 3PX -0.23616 1.03809 -2.07234 1.14358 2.12579 8 3PY -0.85841 0.89413 -1.19127 0.79875 0.73384 9 3PZ 0.08271 -0.23601 0.28665 -0.37970 -0.28920 10 4XX 0.07895 0.00592 0.05040 -0.07980 0.00234 11 4YY 0.01764 0.09789 -0.05118 0.07392 -0.07672 12 4ZZ 0.01198 -0.08952 -0.00903 0.03914 0.07338 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 -0.07638 0.13677 19 2PY 0.07184 0.20149 -0.02608 0.20056 -0.02774 20 2PZ -0.01347 -0.05519 0.03039 -0.02815 0.01096 21 3S 3.54243 0.18165 -3.13136 -0.74311 1.64499 22 3PX 0.23616 1.03809 2.07234 1.14360 -2.12578 23 3PY -0.85841 -0.89412 -1.19127 -0.79876 0.73383 24 3PZ 0.08271 0.23601 0.28665 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 0.07672 27 4ZZ -0.01198 -0.08952 0.00903 0.03914 -0.07338 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 -0.02148 0.00656 36 3S -2.49629 -0.79122 1.55059 2.95576 -1.50579 37 3PX -1.28563 0.23524 0.30040 -0.92288 0.07046 38 3PY 0.11625 0.93166 1.63395 2.11155 -0.44581 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 0.57664 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 -1.06326 2.05073 1.26883 -2.94208 -1.82273 52 3PX 0.24417 0.33346 -0.11723 -1.02566 0.48318 53 3PY -0.20845 -0.37935 -0.02402 0.23226 -0.81580 54 3PZ -0.00906 -0.20592 -0.13431 0.10958 -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 -0.04472 -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 0.81050 -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 1.06326 2.05072 -1.26883 -2.94212 1.82270 67 3PX -0.24417 0.33346 0.11723 -1.02565 -0.48319 68 3PY -0.20845 0.37935 -0.02402 -0.23225 -0.81581 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 -0.04472 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 0.25503 -0.69165 -0.00813 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 2.49628 -0.79123 -1.55059 2.95576 1.50582 82 3PX 1.28563 0.23523 -0.30040 -0.92289 -0.07047 83 3PY 0.11625 -0.93166 1.63395 -2.11155 -0.44583 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 -0.24318 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 0.67079 -0.66273 0.55798 -0.41108 -0.68517 93 8 H 1S -0.48425 -0.30183 -0.31997 -0.24014 0.38143 94 2S -0.67080 -0.66272 -0.55798 -0.41109 0.68516 95 9 H 1S 0.26141 0.33732 0.23554 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 0.09220 99 11 H 1S -0.10304 -0.22372 0.11280 0.04072 -0.16594 100 2S -0.06777 -0.19062 0.23891 0.06394 -0.27453 101 12 H 1S -0.26141 0.33733 -0.23554 0.24397 0.00707 102 2S -0.34168 0.34401 -0.44068 0.49043 0.00032 103 13 H 1S -0.08789 -0.29661 0.24037 0.16442 -0.15550 104 2S -0.17151 -0.41476 0.24224 0.29596 -0.09219 105 14 H 1S 0.10304 -0.22372 -0.11280 0.04071 0.16594 106 2S 0.06777 -0.19062 -0.23891 0.06393 0.27453 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 -0.61021 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 3.51100 0.06957 -1.21916 3.63898 -4.44876 7 3PX -1.94757 0.04035 1.02549 -2.50215 2.95141 8 3PY -1.52058 -0.05124 0.51991 -0.86408 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 -0.04914 -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 0.61021 0.04582 0.22995 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 -3.51100 0.06962 -1.21922 -3.63897 4.44876 22 3PX 1.94757 0.04032 1.02552 2.50214 -2.95141 23 3PY -1.52058 0.05126 -0.51993 -0.86408 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 0.09615 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 -0.33767 0.38809 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 2.55901 -0.27713 1.52517 2.29541 -4.52463 37 3PX -0.38495 0.08335 0.17336 0.69047 0.70994 38 3PY 1.45833 -0.32893 2.45984 1.96148 -2.12353 39 3PZ -0.09022 0.05160 -0.43098 -0.07710 0.17711 40 4XX -0.06220 0.07556 -0.10563 0.04452 0.00213 41 4YY 0.03731 -0.05751 -0.07419 0.05163 -0.05170 42 4ZZ 0.02564 -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 -0.05489 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 -1.46287 0.60393 -0.96276 0.38811 6.69756 52 3PX -0.33354 0.24614 -0.81666 0.11225 0.62547 53 3PY 0.23954 0.06261 -0.72109 -0.13893 0.84357 54 3PZ -0.45863 -0.35125 0.81470 -0.17774 0.88627 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 0.00608 -0.07065 59 4XZ -0.14111 0.02730 -0.30022 0.14915 -0.11095 60 4YZ 0.17025 -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 1.46287 0.60391 -0.96274 -0.38810 -6.69755 67 3PX 0.33355 0.24613 -0.81666 -0.11224 -0.62548 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 0.09633 -0.06496 -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 -0.07064 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 -0.03105 -0.03812 0.20546 -0.12311 -0.05226 80 2PZ -0.00238 -0.11247 -0.05626 -0.06514 0.00909 81 3S -2.55901 -0.27710 1.52513 -2.29542 4.52463 82 3PX 0.38495 0.08334 0.17336 -0.69047 -0.70994 83 3PY 1.45833 0.32891 -2.45982 1.96150 -2.12353 84 3PZ -0.09022 -0.05160 0.43098 -0.07710 0.17712 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 -0.19069 -0.32482 0.05489 91 7 H 1S 0.22708 0.02107 -0.22439 0.27416 -0.34001 92 2S 0.53476 -0.05186 -0.27167 0.63735 -0.84906 93 8 H 1S -0.22708 0.02107 -0.22439 -0.27416 0.34001 94 2S -0.53476 -0.05186 -0.27168 -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 0.54260 -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 -0.04204 -0.12900 0.04022 0.58333 100 2S -0.25014 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 0.00747 -0.15722 0.23985 0.09899 0.32181 104 2S 0.16409 -0.17507 0.25033 0.19262 0.20602 105 14 H 1S 0.09079 -0.04205 -0.12900 -0.04022 -0.58333 106 2S 0.25014 0.07432 -0.36668 0.04186 -0.53180 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 0.33532 -0.16847 3 2PX -0.05292 -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 0.03759 -0.34408 2.38824 -0.41960 0.45241 7 3PX 0.19050 -0.09546 -0.91464 -0.13594 -0.03211 8 3PY -0.11128 -0.12889 -1.16681 -0.29101 -0.13911 9 3PZ -0.05167 0.10193 0.21191 0.07569 0.03984 10 4XX -0.16952 -0.22548 0.04241 -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 0.08920 -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 -0.15084 -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 0.03762 -0.34403 -2.38825 -0.41959 -0.45242 22 3PX 0.19049 -0.09547 0.91464 -0.13595 0.03211 23 3PY 0.11129 0.12892 -1.16681 0.29101 -0.13911 24 3PZ 0.05167 -0.10194 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 0.02057 0.44597 0.04151 28 4XY -0.11308 0.21138 0.08921 0.05774 0.09494 29 4XZ -0.04556 -0.06605 0.02656 -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 -0.16766 1.61098 -0.90614 0.48928 37 3PX -0.41504 0.17251 -0.08017 0.49714 -0.31786 38 3PY 0.37972 0.22961 1.53379 -0.63710 0.52097 39 3PZ -0.11421 0.23673 -0.28805 0.13180 -0.12212 40 4XX 0.13974 0.22902 0.08510 -0.21002 0.29278 41 4YY 0.00482 -0.29107 -0.34313 0.01689 -0.26232 42 4ZZ -0.13066 0.07887 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 -0.09997 -0.01026 -0.11751 46 4 C 1S 0.01667 -0.00145 0.03391 -0.04077 0.03494 47 2S 0.19950 -0.09418 0.61434 -0.15653 -0.14492 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 -0.68251 0.34351 -2.67397 1.13208 -0.78102 52 3PX -0.18792 0.13005 -1.01724 0.44169 0.15532 53 3PY -0.22407 -0.00774 -0.64797 -0.31605 -0.18613 54 3PZ 0.20937 -0.75587 -0.19834 0.10370 -0.09290 55 4XX 0.27832 -0.20054 -0.29464 0.24768 0.17755 56 4YY -0.26221 0.07859 0.16813 -0.40138 -0.03022 57 4ZZ -0.02927 0.14355 0.09878 0.16580 -0.14001 58 4XY -0.17632 -0.20935 -0.18620 0.12408 -0.25211 59 4XZ 0.01368 -0.02553 -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 -0.09417 -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 -0.68255 0.34346 2.67398 1.13206 0.78103 67 3PX -0.18792 0.13003 1.01725 0.44169 -0.15532 68 3PY 0.22407 0.00775 -0.64796 0.31605 -0.18612 69 3PZ -0.20936 0.75587 -0.19832 -0.10370 -0.09290 70 4XX 0.27832 -0.20054 0.29463 0.24768 -0.17755 71 4YY -0.26222 0.07860 -0.16813 -0.40138 0.03021 72 4ZZ -0.02927 0.14356 -0.09877 0.16580 0.14001 73 4XY 0.17632 0.20936 -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 0.24806 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 0.68364 -0.16763 -1.61098 -0.90613 -0.48929 82 3PX -0.41505 0.17250 0.08018 0.49713 0.31787 83 3PY -0.37974 -0.22964 1.53378 0.63709 0.52097 84 3PZ 0.11421 -0.23672 -0.28806 -0.13180 -0.12213 85 4XX 0.13974 0.22902 -0.08510 -0.21002 -0.29278 86 4YY 0.00482 -0.29108 0.34312 0.01689 0.26232 87 4ZZ -0.13066 0.07888 -0.24585 0.25336 0.05272 88 4XY 0.31459 0.04171 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 -0.07450 0.05206 0.32287 0.12440 0.02174 93 8 H 1S -0.00331 0.33088 -0.00615 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 -0.08145 0.24913 96 2S 0.04327 0.06032 0.34701 -0.14488 0.08336 97 10 H 1S 0.12711 -0.27277 0.17377 -0.19098 0.16269 98 2S 0.11801 -0.26535 0.08149 -0.00506 -0.05667 99 11 H 1S 0.02398 0.18105 -0.00942 -0.26498 -0.22377 100 2S -0.08694 0.11014 0.04745 0.05547 -0.01528 101 12 H 1S 0.05123 0.33890 -0.44180 -0.08144 -0.24913 102 2S 0.04327 0.06032 -0.34701 -0.14488 -0.08336 103 13 H 1S 0.12711 -0.27276 -0.17378 -0.19097 -0.16269 104 2S 0.11802 -0.26535 -0.08150 -0.00506 0.05666 105 14 H 1S 0.02398 0.18105 0.00943 -0.26498 0.22377 106 2S -0.08694 0.11014 -0.04745 0.05547 0.01528 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 -0.44259 -0.81158 -0.33523 -1.71626 7 3PX -0.05786 -0.02114 0.75738 0.09502 1.10210 8 3PY -0.26339 0.08939 -0.01890 0.12010 0.63339 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 -0.11535 -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 -0.10628 0.08196 0.06818 0.13926 0.06667 20 2PZ -0.00959 -0.01980 -0.01139 -0.00496 -0.02649 21 3S -0.27630 -0.44258 0.81157 -0.33524 1.71626 22 3PX -0.05786 -0.02114 -0.75738 0.09502 -1.10211 23 3PY 0.26339 -0.08939 -0.01890 -0.12010 0.63340 24 3PZ -0.08332 0.00212 -0.09827 0.03799 -0.26497 25 4XX -0.34268 0.14707 -0.20000 0.06948 0.15802 26 4YY 0.19764 -0.11748 0.00157 -0.21730 -0.00403 27 4ZZ 0.13927 -0.11535 0.23226 0.15349 -0.22315 28 4XY 0.20763 0.45435 0.12174 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 0.01441 -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 0.23973 -0.62942 37 3PX 0.20377 0.26547 0.00211 0.11209 0.09981 38 3PY 0.10702 0.78365 -0.85626 0.02000 -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 -0.21068 -0.41722 43 4XY -0.01007 0.17102 -0.07605 -0.05621 0.17623 44 4XZ 0.22193 0.14243 -0.25766 -0.12160 0.15166 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 0.77876 52 3PX -0.01603 -0.42316 0.61687 0.25142 0.26308 53 3PY -0.02289 -0.39318 0.23309 0.01003 0.21880 54 3PZ 0.71426 0.45515 -0.12958 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 0.03543 57 4ZZ -0.14734 0.02800 0.25954 -0.26273 0.03699 58 4XY 0.14585 0.01158 -0.01285 -0.22753 -0.25463 59 4XZ 0.09713 0.08792 0.01326 -0.07058 -0.05672 60 4YZ 0.29915 -0.23271 0.26905 0.39195 0.20980 61 5 C 1S 0.02413 0.00922 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 0.09225 -0.55123 -1.84224 0.10517 -0.77875 67 3PX -0.01603 -0.42316 -0.61688 0.25142 -0.26309 68 3PY 0.02289 0.39318 0.23309 -0.01004 0.21880 69 3PZ -0.71426 -0.45515 -0.12959 -0.19263 -0.11202 70 4XX -0.00713 0.11004 0.09113 0.29145 0.07353 71 4YY 0.21913 -0.13020 0.14959 -0.02467 -0.03544 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 0.29916 -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 -0.06389 0.96009 1.94409 0.23972 0.62941 82 3PX 0.20377 0.26546 -0.00211 0.11209 -0.09981 83 3PY -0.10701 -0.78365 -0.85626 -0.01999 -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 0.13091 -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 0.15167 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 -0.33861 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 -0.04322 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 -0.12994 -0.08782 0.10650 -0.15947 100 2S -0.12791 -0.17374 0.00663 0.03264 -0.01739 101 12 H 1S 0.20270 0.04582 -0.27015 -0.12291 0.01474 102 2S 0.05324 0.17858 0.24334 -0.01795 0.04322 103 13 H 1S 0.28535 0.12112 0.39656 0.21158 0.12368 104 2S 0.13250 0.18250 0.08715 -0.00638 0.07152 105 14 H 1S -0.04772 -0.12995 0.08782 0.10649 0.15947 106 2S -0.12791 -0.17374 -0.00663 0.03264 0.01738 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 -0.51299 -0.66785 -0.54128 0.11954 -0.42671 7 3PX 0.54740 0.60474 0.35912 0.04999 -0.02963 8 3PY 0.29317 0.08343 -0.00895 -0.28416 0.32079 9 3PZ 0.06506 0.04166 -0.47603 -0.04131 -0.11920 10 4XX 0.01465 -0.16452 0.02957 0.08661 -0.01591 11 4YY -0.30516 0.14965 -0.00433 0.08526 -0.03418 12 4ZZ 0.33430 0.04407 -0.01382 -0.19892 -0.08294 13 4XY 0.19328 0.02257 0.13192 0.02924 -0.27467 14 4XZ -0.16251 -0.21466 0.43927 0.28972 0.21006 15 4YZ -0.24011 -0.00484 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 0.16410 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 -0.51298 0.66786 -0.54127 -0.11954 0.42671 22 3PX 0.54740 -0.60474 0.35911 -0.04999 0.02963 23 3PY -0.29317 0.08343 0.00895 -0.28416 0.32079 24 3PZ -0.06507 0.04165 0.47603 -0.04131 -0.11919 25 4XX 0.01465 0.16452 0.02958 -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 0.08295 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 0.05115 0.01456 36 3S 0.77153 -1.07837 0.54692 -1.08686 -0.18986 37 3PX -0.22076 0.22381 0.17814 0.12141 -0.10720 38 3PY 0.56075 -0.47307 0.39766 -0.47705 -0.33018 39 3PZ -0.03429 -0.01528 -0.38230 0.11958 0.13072 40 4XX 0.09587 -0.00356 0.11544 -0.27222 -0.25975 41 4YY 0.01148 -0.12639 -0.15960 -0.01977 0.23029 42 4ZZ -0.02090 0.07225 0.07168 0.33595 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 0.00450 -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 -0.07977 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 -0.06151 1.75916 -0.15339 52 3PX 0.05011 0.64856 -0.05538 0.51669 -0.05325 53 3PY 0.19531 0.29571 -0.06408 0.48670 -0.16924 54 3PZ -0.24911 0.18094 0.38260 0.45604 -0.15624 55 4XX -0.05185 -0.21673 0.06479 0.08239 -0.30607 56 4YY 0.26055 0.02010 0.20021 0.28283 -0.12369 57 4ZZ -0.20327 0.16171 -0.21742 -0.41611 0.47826 58 4XY -0.23654 -0.09282 0.05757 0.09951 -0.32466 59 4XZ 0.31791 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 -0.33821 -1.19006 -0.06153 -1.75916 0.15338 67 3PX 0.05011 -0.64856 -0.05539 -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 0.30606 71 4YY 0.26055 -0.02011 0.20021 -0.28283 0.12368 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 -0.15639 -0.08718 0.12387 76 6 C 1S -0.00028 -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 0.05115 0.01456 81 3S 0.77153 1.07837 0.54694 1.08686 0.18986 82 3PX -0.22076 -0.22381 0.17814 -0.12141 0.10719 83 3PY -0.56075 -0.47306 -0.39767 -0.47705 -0.33018 84 3PZ 0.03429 -0.01528 0.38230 0.11957 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 0.00449 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 -0.10138 93 8 H 1S -0.15825 0.01701 0.00992 0.04504 -0.14118 94 2S -0.14139 0.12574 -0.11858 -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 -0.08583 -0.05636 97 10 H 1S 0.05758 -0.26134 0.21001 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 -0.19756 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 0.08583 0.05635 103 13 H 1S 0.05758 0.26133 0.21002 -0.14928 0.28673 104 2S -0.11524 -0.12313 0.02763 -0.06284 -0.04711 105 14 H 1S 0.25387 0.34644 -0.09130 -0.06189 0.19757 106 2S 0.06091 -0.02144 -0.03717 -0.01444 -0.11694 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 -0.91923 1.08873 -0.96923 -4.55879 7 3PX -0.39876 0.51209 -0.42810 0.57028 1.70276 8 3PY 0.17486 -0.06073 -0.50705 -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 -0.28608 14 4XZ 0.08328 0.27900 -0.08177 -0.31732 0.10630 15 4YZ 0.05041 -0.19125 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 -1.08873 -0.96921 4.55880 22 3PX -0.39876 0.51208 0.42810 0.57027 -1.70276 23 3PY -0.17486 0.06073 -0.50705 0.02119 1.48743 24 3PZ -0.00395 0.09876 0.11823 0.02054 -0.32041 25 4XX 0.18028 -0.25913 0.22846 -0.25899 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 -0.19125 -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 2.01856 -0.16938 1.75287 -2.67877 37 3PX -0.47798 -0.25282 0.20616 0.05748 -0.30182 38 3PY -0.61145 0.79609 0.07332 0.95332 -1.36867 39 3PZ 0.04364 -0.15540 0.04164 -0.06397 0.07610 40 4XX -0.00888 0.05810 -0.09615 0.11882 -0.00033 41 4YY -0.12587 0.41860 0.05848 0.15871 -0.24925 42 4ZZ 0.09987 -0.50393 0.12982 -0.29091 0.33027 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 -0.84686 1.92476 52 3PX 0.30003 -0.62019 0.26224 -0.51361 0.36670 53 3PY 0.38329 0.23137 -0.15269 -0.04276 0.54783 54 3PZ -0.40660 -0.25495 0.00796 0.06204 0.35185 55 4XX -0.21036 -0.40140 0.16581 -0.20751 -0.14768 56 4YY -0.25055 0.17351 0.14134 -0.01120 0.25363 57 4ZZ 0.46893 0.27004 -0.41052 0.22409 -0.16894 58 4XY -0.22226 0.09564 -0.55698 0.12135 0.02597 59 4XZ 0.46916 -0.13592 -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 -1.92475 67 3PX 0.30003 -0.62019 -0.26224 -0.51361 -0.36669 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 0.14769 71 4YY -0.25055 0.17351 -0.14134 -0.01121 -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 0.34304 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 -0.82230 2.01856 0.16937 1.75288 2.67875 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 0.13934 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 -0.11559 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 -0.40719 -0.08140 -0.17960 -0.02679 0.00589 104 2S 0.02631 -0.00347 0.11058 0.09866 -0.02328 105 14 H 1S 0.48785 0.10003 0.13941 -0.00075 -0.01883 106 2S 0.04947 -0.08300 -0.07009 -0.11560 -0.08886 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 0.17456 -0.14720 -0.12654 0.13323 0.12439 3 2PX 0.12399 0.37527 0.23976 -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 0.02555 6 3S -2.09033 -0.94232 -1.05510 -0.01378 2.08178 7 3PX 1.34355 0.45166 0.44032 -0.82547 -0.83756 8 3PY 0.04521 -0.18408 -0.47834 1.51781 -0.76031 9 3PZ -0.14127 -0.05021 -0.03187 -0.18300 0.17172 10 4XX -0.43870 -0.12544 -0.52426 0.62322 -0.35854 11 4YY 0.17996 -0.18101 0.26213 -0.51647 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 0.06722 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 0.23976 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 2.09033 -0.94233 -1.05511 0.01378 -2.08179 22 3PX -1.34354 0.45167 0.44033 0.82547 0.83756 23 3PY 0.04521 0.18408 0.47834 1.51782 -0.76031 24 3PZ -0.14127 0.05021 0.03188 -0.18300 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 -0.15823 -0.51974 -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 0.17423 0.02885 0.20469 0.07118 33 2PX -0.14508 0.26494 0.33605 0.40733 0.19731 34 2PY -0.19885 0.19958 0.07904 0.19572 0.08635 35 2PZ 0.01228 -0.01304 0.02647 0.02101 0.00514 36 3S -2.47000 1.09085 0.24735 0.62010 1.60217 37 3PX -0.07867 0.46491 1.06728 1.32641 -0.20357 38 3PY -0.93128 0.43688 0.04527 -0.01371 0.79285 39 3PZ 0.17283 -0.04091 0.09425 0.26720 -0.12217 40 4XX -0.20733 0.69292 -0.20752 0.12670 0.60749 41 4YY -0.20387 -0.40999 0.35479 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 0.26340 -0.13124 0.78768 0.30383 -1.33060 52 3PX 0.54945 -0.08245 0.40511 0.48231 -0.35062 53 3PY -0.71772 -0.08263 -0.28725 -0.69067 0.00569 54 3PZ -0.03618 0.11133 0.15987 -0.06733 -0.17216 55 4XX 0.56401 0.12124 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 -0.34376 -0.14869 0.35469 59 4XZ 0.10000 -0.11252 0.20293 0.08920 -0.04021 60 4YZ -0.35711 0.17956 -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 -0.13124 0.78769 -0.30382 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 0.17423 0.02885 -0.20469 -0.07118 78 2PX 0.14508 0.26493 0.33605 -0.40732 -0.19730 79 2PY -0.19885 -0.19957 -0.07904 0.19572 0.08635 80 2PZ 0.01228 0.01304 -0.02647 0.02101 0.00513 81 3S 2.47001 1.09083 0.24735 -0.62010 -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 -0.02915 -0.36438 -0.71637 0.67277 -0.03182 89 4XZ -0.01007 0.02198 0.13996 -0.04594 0.16765 90 4YZ -0.12063 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 -0.01450 0.08908 93 8 H 1S -0.07208 -0.08629 0.15646 -0.02818 -0.29325 94 2S 0.27401 -0.03584 -0.10992 0.01450 -0.08908 95 9 H 1S 0.14758 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 0.02064 -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 0.06626 -0.01483 0.01268 0.03113 -0.01736 104 2S -0.02651 0.05399 0.02063 0.00312 -0.02254 105 14 H 1S -0.10333 -0.08783 0.07748 -0.01833 -0.04307 106 2S -0.03958 0.02027 0.02455 0.00970 0.14329 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 0.08568 -0.24333 2 2S 1.84344 -0.90976 -0.92897 -0.44107 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 -0.77978 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 -1.00283 11 4YY -0.99224 0.60424 0.59778 0.35784 -1.16254 12 4ZZ -1.08017 0.55318 0.67230 0.29696 -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 -0.44109 -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 -0.88283 -0.77979 -1.70169 22 3PX 0.03368 -0.00591 0.25715 0.25136 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 0.44642 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 -0.15423 -0.29764 -0.15022 -0.26763 -0.04993 32 2S 1.08275 1.85281 0.85751 1.52954 0.18193 33 2PX 0.09429 0.00880 -0.16063 -0.03694 -0.17079 34 2PY 0.06784 -0.04938 -0.06607 -0.14315 -0.07328 35 2PZ -0.00089 0.01148 -0.00393 0.01663 -0.01551 36 3S 0.22230 0.87026 0.68220 1.81964 0.47887 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 -1.15414 -0.59309 -1.26208 -0.25502 41 4YY -0.60130 -1.15796 -0.61156 -1.03246 -0.19081 42 4ZZ -0.59618 -1.15499 -0.55076 -1.00191 -0.15760 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 -0.24995 47 2S 0.56275 0.45019 1.48976 -1.14851 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 -1.36808 1.65953 52 3PX -0.09426 -0.02885 -0.00747 -0.27254 -0.00208 53 3PY -0.08626 0.16051 -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 -0.91210 56 4YY -0.31004 -0.37258 -0.91112 0.77929 -1.07319 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 -0.45018 1.48976 -1.14852 -1.36344 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 -0.59237 1.05837 -1.36810 -1.65951 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 0.93027 0.91209 71 4YY -0.31004 0.37257 -0.91112 0.77930 1.07318 72 4ZZ -0.35849 0.38354 -1.05724 0.78603 0.94060 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 0.85752 1.52954 -0.18195 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 -0.87025 0.68220 1.81963 -0.47889 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 0.25503 86 4YY -0.60131 1.15795 -0.61157 -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 -0.09178 -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 -0.29341 99 11 H 1S 0.02288 -0.02419 0.08231 -0.04595 -0.02847 100 2S -0.15973 0.08200 -0.26727 0.14749 0.26726 101 12 H 1S 0.07922 -0.12058 0.07728 0.08244 -0.02683 102 2S -0.12292 0.22120 -0.09179 -0.12081 0.00691 103 13 H 1S 0.06571 -0.01927 0.09783 0.00334 -0.02178 104 2S -0.09994 0.17780 -0.32740 0.21302 0.29340 105 14 H 1S 0.02288 0.02419 0.08231 -0.04595 0.02847 106 2S -0.15973 -0.08200 -0.26727 0.14748 -0.26726 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 -2.08012 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 0.91520 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 0.16297 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 -0.49220 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 0.03138 104 2S 0.22426 105 14 H 1S -0.00601 106 2S -0.30359 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 0.00286 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 0.29779 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 -0.00026 0.00273 -0.00654 -0.00631 -0.05322 104 2S -0.00121 0.00415 -0.01246 -0.01286 -0.07788 105 14 H 1S -0.00143 0.00247 -0.00444 -0.00378 -0.00777 106 2S -0.00243 0.00411 -0.01123 -0.00753 -0.03130 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 -0.01284 0.00511 0.00143 -0.04802 -0.00124 104 2S -0.00763 -0.00010 -0.00341 -0.06672 -0.00173 105 14 H 1S 0.01946 -0.00735 -0.00253 -0.00311 0.00081 106 2S 0.02354 -0.01237 -0.00596 -0.01807 0.00152 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 0.00043 0.00069 -0.00028 0.00065 -0.00097 104 2S 0.00056 0.00081 -0.00051 0.00222 -0.00307 105 14 H 1S -0.00003 -0.00036 0.00042 -0.00078 0.00103 106 2S -0.00045 -0.00075 0.00109 -0.00035 0.00125 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 0.29779 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 -0.00061 -0.00048 0.00200 0.00278 0.00018 104 2S -0.00141 0.00191 -0.00019 0.01170 0.03285 105 14 H 1S -0.00639 0.01583 -0.02041 -0.01738 -0.02841 106 2S -0.00833 0.02029 -0.03997 -0.02453 -0.04718 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 0.01589 -0.00522 0.00895 0.00627 -0.00027 104 2S 0.01806 -0.00668 0.01319 0.03187 -0.00029 105 14 H 1S 0.02577 -0.00796 -0.02200 -0.02343 -0.00206 106 2S 0.02489 -0.01330 -0.02578 -0.03402 -0.00259 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 -0.00026 0.00061 -0.00047 -0.00067 -0.00217 104 2S -0.00048 0.00076 -0.00064 -0.00178 -0.00403 105 14 H 1S 0.00012 -0.00017 0.00048 -0.00037 0.00011 106 2S 0.00004 -0.00021 0.00118 -0.00009 -0.00039 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 0.00241 -0.00619 0.00207 -0.00547 0.01334 104 2S 0.00283 -0.00767 -0.00241 -0.00561 0.05026 105 14 H 1S 0.00852 -0.01904 0.03485 0.00198 0.00408 106 2S 0.01046 -0.02028 0.06580 0.00120 -0.00348 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 0.00584 -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 0.03175 -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 -0.01551 0.00458 -0.00868 0.01588 -0.00101 104 2S -0.01634 0.00049 -0.00609 0.04633 -0.00148 105 14 H 1S -0.03761 0.00958 0.00195 -0.00470 0.00844 106 2S -0.03479 0.01688 0.00085 -0.00991 0.00622 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 -0.00045 0.00142 0.00071 0.00099 0.00012 104 2S -0.00039 0.00197 0.00124 0.00303 0.00023 105 14 H 1S -0.00409 -0.00106 0.00263 -0.00334 0.00137 106 2S -0.00375 -0.00077 0.00461 -0.00442 0.00117 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 -0.00536 -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 0.07329 -0.02266 97 10 H 1S -0.05145 0.09940 -0.03598 -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 0.00783 -0.02115 0.00457 -0.01844 -0.03023 104 2S 0.01042 -0.02381 0.00250 -0.03600 -0.06879 105 14 H 1S -0.05326 0.10300 -0.20350 -0.13029 0.11588 106 2S -0.00730 0.02274 -0.17896 -0.12030 0.10761 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 -0.02490 0.01426 -0.01404 -0.01516 -0.00219 104 2S -0.02503 0.01357 -0.01761 -0.03147 -0.00271 105 14 H 1S 0.08508 -0.09098 -0.05637 0.04696 0.00669 106 2S 0.01132 -0.07653 -0.05067 0.04379 0.00717 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 -0.00192 0.00683 -0.00141 0.00107 0.00619 104 2S -0.00489 0.00960 -0.00107 0.00275 0.00408 105 14 H 1S -0.00233 -0.00416 0.01194 -0.00867 -0.00607 106 2S -0.00107 -0.00471 0.01062 -0.00789 -0.00536 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 -0.05145 0.09940 -0.03597 0.00301 0.26272 104 2S -0.00471 0.01826 -0.02820 0.00218 0.23388 105 14 H 1S 0.00854 -0.01914 0.01390 0.03183 -0.00469 106 2S 0.00994 -0.02050 0.02658 0.06397 -0.00491 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 0.08230 -0.02282 0.00460 0.12137 -0.00790 104 2S 0.00454 -0.01441 0.00363 0.10778 -0.00760 105 14 H 1S -0.03409 0.00461 0.01481 0.00073 0.00217 106 2S -0.02874 0.00835 0.02610 0.00046 0.00363 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 -0.00856 0.01708 -0.00097 -0.00438 0.00139 104 2S -0.00723 0.01663 -0.00026 -0.00555 0.00162 105 14 H 1S 0.00466 -0.00388 0.00635 0.00076 -0.00238 106 2S 0.00156 -0.00333 0.00595 -0.00002 -0.00378 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 0.00788 -0.02238 0.02390 0.01105 -0.01334 104 2S 0.01329 -0.02883 0.03732 0.02392 -0.06124 105 14 H 1S -0.00795 0.01945 -0.02636 -0.01782 0.01345 106 2S -0.01033 0.02618 -0.04133 -0.03839 -0.00062 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 -0.01472 0.01627 -0.00666 -0.02410 -0.00007 104 2S -0.01679 0.01494 -0.00260 -0.05666 -0.00247 105 14 H 1S 0.02904 -0.02797 -0.00202 0.01084 0.00094 106 2S 0.03176 -0.03429 -0.00881 -0.00008 0.00149 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 -0.00049 0.00336 -0.00020 -0.00779 -0.00156 104 2S 0.00060 0.00378 -0.00200 -0.00756 -0.00057 105 14 H 1S -0.00207 -0.00036 -0.00085 -0.00056 -0.00007 106 2S -0.00311 -0.00055 -0.00082 -0.00158 0.00051 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 -0.00317 -0.01201 0.00113 0.00169 0.00136 104 2S -0.00619 -0.01489 0.00147 0.00103 0.00350 105 14 H 1S 0.00198 0.00691 -0.00768 -0.01815 -0.01893 106 2S 0.00285 0.01038 -0.01639 -0.02587 -0.01825 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 -0.00070 0.03042 0.05761 -0.02262 -0.04779 104 2S 0.00194 0.05761 0.08639 -0.04940 -0.05402 105 14 H 1S -0.01725 -0.02262 -0.04940 -0.00532 -0.00177 106 2S -0.01672 -0.04779 -0.05402 -0.00177 0.00016 101 102 103 104 105 101 12 H 1S 0.21637 102 2S 0.17244 0.15729 103 13 H 1S 0.00105 0.01038 0.21337 104 2S 0.01049 0.01860 0.17291 0.16548 105 14 H 1S -0.01008 -0.02200 -0.02208 -0.02781 0.21525 106 2S -0.02050 -0.03306 -0.02125 -0.02630 0.17267 106 106 2S 0.15703 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 0.03459 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 -0.00001 104 2S 0.00000 0.00007 0.00024 0.00000 -0.00082 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00002 0.00001 0.00000 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 -0.00011 -0.00015 0.00000 -0.00076 0.00000 104 2S -0.00055 0.00001 -0.00001 -0.00523 -0.00003 105 14 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 106 2S 0.00029 0.00038 0.00011 -0.00005 0.00000 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 0.00001 0.00000 -0.00002 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.03459 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 0.00001 0.00000 0.00006 0.00014 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00012 0.00035 0.00004 -0.00001 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 0.00006 0.00007 0.00007 0.00004 0.00000 104 2S 0.00080 0.00059 0.00066 0.00131 0.00000 105 14 H 1S 0.00008 0.00010 0.00004 -0.00001 0.00000 106 2S 0.00092 0.00124 0.00040 -0.00010 -0.00002 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 0.00001 -0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00014 0.00003 -0.00011 0.00055 105 14 H 1S 0.00000 -0.00013 -0.00052 0.00000 0.00000 106 2S 0.00014 -0.00211 -0.00712 0.00001 -0.00003 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 -0.00016 -0.00009 -0.00025 0.00027 0.00000 104 2S -0.00131 -0.00004 -0.00081 0.00358 -0.00002 105 14 H 1S -0.00262 -0.00179 0.00003 -0.00006 0.00012 106 2S -0.00879 -0.00696 0.00002 -0.00027 0.00078 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 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00001 0.00003 -0.00001 -0.00002 0.00000 105 14 H 1S -0.00001 0.00000 0.00000 0.00001 0.00000 106 2S -0.00025 -0.00005 -0.00003 0.00003 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 0.00000 -0.00014 0.00000 -0.00018 -0.00031 104 2S 0.00013 -0.00241 -0.00002 -0.00264 -0.00530 105 14 H 1S -0.00170 0.02778 0.05708 0.02347 0.01731 106 2S -0.00067 0.01076 0.03650 0.01576 0.01169 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 0.06229 -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 -0.00169 -0.00020 -0.00177 -0.00201 0.00000 104 2S -0.00623 -0.00042 -0.00496 -0.00932 -0.00018 105 14 H 1S 0.03186 0.03594 0.01430 0.00988 0.00210 106 2S 0.00795 0.03430 0.01458 0.01045 0.00285 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 -0.00001 0.00005 0.00000 0.00000 0.00007 104 2S -0.00045 0.00091 0.00001 -0.00002 0.00021 105 14 H 1S -0.00046 -0.00071 0.00263 0.00158 0.00071 106 2S -0.00039 -0.00171 0.00056 0.00035 0.00015 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 -0.00159 0.02636 0.00195 0.00003 0.09365 104 2S -0.00043 0.00858 0.00112 0.00002 0.06135 105 14 H 1S 0.00000 -0.00012 -0.00008 -0.00042 0.00000 106 2S 0.00013 -0.00208 -0.00110 -0.00629 0.00001 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 0.03058 0.00176 0.00007 0.06164 -0.00095 104 2S 0.00317 0.00127 0.00006 0.06228 -0.00265 105 14 H 1S -0.00231 -0.00033 -0.00251 0.00000 0.00001 106 2S -0.00715 -0.00133 -0.00987 0.00000 0.00027 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 -0.00097 0.00747 0.00000 0.00037 0.00002 104 2S -0.00250 0.00708 0.00000 0.00012 0.00001 105 14 H 1S 0.00006 0.00000 0.00005 0.00000 0.00000 106 2S 0.00018 -0.00022 0.00022 0.00000 -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 -0.00017 -0.00028 -0.00006 -0.00015 104 2S 0.00019 -0.00314 -0.00291 -0.00084 -0.00452 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00011 0.00017 0.00019 0.00000 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 -0.00108 -0.00220 0.00040 -0.00308 0.00000 104 2S -0.00438 -0.00436 0.00034 -0.01565 -0.00024 105 14 H 1S 0.00006 0.00015 0.00001 0.00001 0.00000 106 2S 0.00093 0.00165 0.00053 0.00000 0.00001 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 0.00003 0.00000 0.00009 0.00001 104 2S 0.00005 0.00036 -0.00005 0.00036 0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00017 0.00000 0.00001 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 106 2S 0.00000 0.00001 0.00000 -0.00014 -0.00067 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 0.00000 0.00000 0.00047 -0.00046 -0.00741 104 2S 0.00003 0.00047 0.00576 -0.00766 -0.02222 105 14 H 1S -0.00064 -0.00046 -0.00766 0.00000 -0.00005 106 2S -0.00284 -0.00741 -0.02222 -0.00005 0.00002 101 102 103 104 105 101 12 H 1S 0.21637 102 2S 0.11352 0.15729 103 13 H 1S 0.00000 0.00020 0.21337 104 2S 0.00021 0.00213 0.11382 0.16548 105 14 H 1S 0.00000 0.00000 -0.00002 -0.00118 0.21525 106 2S 0.00000 -0.00014 -0.00090 -0.00487 0.11367 106 106 2S 0.15703 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 0.56639 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 0.56639 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 0.52574 104 2S 0.32476 105 14 H 1S 0.53050 106 2S 0.32998 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 4.826545 0.665113 -0.035436 -0.027372 -0.032211 3 C -0.032211 0.665113 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 -0.007369 0.003809 0.001472 -0.036899 0.359874 -0.041263 14 H 0.000777 0.003142 -0.029602 0.364904 -0.032908 0.003799 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 -0.000178 0.000007 0.000035 0.006698 -0.037742 0.002543 14 H 0.000009 -0.000148 -0.004162 -0.037742 -0.000081 -0.000140 13 14 1 C -0.007369 0.000777 2 C 0.003809 0.003142 3 C 0.001472 -0.029602 4 C -0.036899 0.364904 5 C 0.359874 -0.032908 6 C -0.041263 0.003799 7 H -0.000178 0.000009 8 H 0.000007 -0.000148 9 H 0.000035 -0.004162 10 H 0.006698 -0.037742 11 H -0.037742 -0.000081 12 H 0.002543 -0.000140 13 H 0.606489 -0.006978 14 H -0.006978 0.599606 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 0.149503 14 H 0.139525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.006811 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 0.000928 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 -0.043327 14 H -0.031001 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= 2.185609449829D+02 E-N=-9.769113316563D+02 KE= 2.310703021810D+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 1.570672 10 O -0.612572 1.422424 11 O -0.582385 1.404181 12 O -0.500403 0.933233 13 O -0.482852 1.204781 14 O -0.437429 1.017482 15 O -0.414272 1.375257 16 O -0.409562 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 1.264765 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 1.184217 32 V 0.212148 1.077905 33 V 0.234541 1.426754 34 V 0.256380 1.641255 35 V 0.269877 1.467272 36 V 0.342131 1.413705 37 V 0.408895 1.816892 38 V 0.482374 1.628604 39 V 0.487835 1.517305 40 V 0.530976 1.953125 41 V 0.552171 1.763348 42 V 0.582335 1.938945 43 V 0.586189 2.105784 44 V 0.601589 2.225639 45 V 0.608771 2.045148 46 V 0.637387 2.140980 47 V 0.643076 2.561526 48 V 0.648332 1.998516 49 V 0.661960 2.269029 50 V 0.724546 2.229229 51 V 0.734608 2.176106 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 2.638506 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 1.063318 2.192685 64 V 1.066504 2.232263 65 V 1.086373 2.133936 66 V 1.166673 2.259556 67 V 1.250755 2.325894 68 V 1.345361 2.443750 69 V 1.385947 2.442059 70 V 1.410979 2.481268 71 V 1.508578 2.637381 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 1.852887 3.098458 78 V 1.861001 3.120666 79 V 1.902087 3.181701 80 V 1.933572 3.448198 81 V 1.943595 3.337605 82 V 2.007152 3.402461 83 V 2.036411 3.319204 84 V 2.054974 3.426341 85 V 2.181407 3.483694 86 V 2.187770 3.600060 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327947 3.649377 90 V 2.383352 3.764997 91 V 2.389471 3.743272 92 V 2.520275 3.898884 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 4.552068 98 V 2.744468 4.443224 99 V 2.945961 4.824677 100 V 3.174900 4.902444 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 10.231130 106 V 4.602417 10.324147 Total kinetic energy from orbitals= 2.310703021810D+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 --- -12.5911 -7.8183 -4.9495 -0.0007 -0.0004 0.0005 Low frequencies --- 189.1884 300.9953 480.9318 Diagonal vibrational polarizability: 0.9949448 1.1421412 3.9889673 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 -- 189.1884 300.9948 480.9318 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 0.29 -0.28 0.18 0.34 -0.08 0.09 -0.31 0.33 0.03 14 1 -0.07 0.00 -0.41 0.07 0.00 0.29 0.09 0.00 -0.19 4 5 6 A A A Frequencies -- 519.3753 572.5834 674.7494 Red. masses -- 2.1597 5.4061 1.2804 Frc consts -- 0.3433 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8364 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 0.31 -0.07 0.04 -0.18 -0.07 0.03 -0.19 -0.02 -0.03 14 1 -0.13 0.05 -0.23 -0.03 -0.19 -0.03 -0.13 -0.01 -0.16 7 8 9 A A A Frequencies -- 765.2537 781.6823 858.7738 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0428 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 -0.22 0.42 0.03 -0.10 0.00 0.01 -0.05 -0.04 -0.10 14 1 -0.13 -0.16 -0.31 0.03 -0.01 0.04 0.25 0.29 0.30 10 11 12 A A A Frequencies -- 938.2285 971.2248 972.5743 Red. masses -- 2.2688 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3734 0.6526 2.1748 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 -0.13 -0.16 0.03 -0.05 -0.12 -0.04 -0.02 -0.08 0.01 14 1 0.33 -0.34 0.04 -0.11 0.19 0.02 0.01 0.08 0.05 13 14 15 A A A Frequencies -- 989.2783 1012.6116 1053.4392 Red. masses -- 1.2516 3.2653 1.9997 Frc consts -- 0.7217 1.9727 1.3075 IR Inten -- 0.0431 2.6494 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 -0.06 -0.04 0.00 0.09 -0.21 0.02 0.48 -0.12 -0.09 14 1 0.01 0.03 0.02 0.26 0.19 0.26 -0.28 0.02 -0.29 16 17 18 A A A Frequencies -- 1078.0503 1182.5803 1201.1937 Red. masses -- 1.7037 1.0321 1.1379 Frc consts -- 1.1666 0.8505 0.9674 IR Inten -- 2.0316 0.0085 4.0302 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 -0.21 -0.26 -0.04 -0.05 -0.01 0.01 0.37 0.47 0.00 14 1 -0.18 0.38 0.09 -0.16 0.30 0.04 0.20 -0.23 0.05 19 20 21 A A A Frequencies -- 1213.4669 1280.9256 1369.8367 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 0.07 0.00 -0.10 -0.37 -0.06 -0.12 -0.19 -0.02 14 1 0.05 -0.12 -0.02 0.27 -0.42 0.00 0.23 -0.39 -0.03 22 23 24 A A A Frequencies -- 1379.4021 1418.5328 1456.0629 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 0.26 0.59 0.05 -0.12 -0.13 -0.03 -0.10 0.01 0.00 14 1 0.12 -0.10 0.00 0.16 -0.36 -0.03 -0.08 0.04 -0.06 25 26 27 A A A Frequencies -- 1499.0529 1510.5902 1659.4722 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 -0.42 0.24 -0.09 -0.43 0.21 -0.09 -0.10 -0.03 -0.01 14 1 0.16 0.10 0.47 -0.15 -0.10 -0.47 -0.21 0.19 -0.08 28 29 30 A A A Frequencies -- 1724.2973 2979.8651 2991.0224 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6234 5.6396 IR Inten -- 0.5248 14.8651 63.0668 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 -0.07 0.01 -0.01 0.10 -0.02 -0.69 0.09 -0.01 -0.68 14 1 0.12 -0.03 0.11 0.04 0.03 -0.04 -0.13 -0.08 0.09 31 32 33 A A A Frequencies -- 3075.6375 3075.9619 3166.1195 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3606 41.9964 0.2021 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 0.53 -0.34 0.29 -0.53 0.34 -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 -0.03 0.01 0.16 0.02 -0.01 -0.04 0.00 0.00 0.00 14 1 -0.52 -0.33 0.29 -0.54 -0.35 0.29 -0.02 -0.01 0.01 34 35 36 A A A Frequencies -- 3173.2042 3187.6887 3197.0568 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5643 6.6160 IR Inten -- 7.3295 58.2541 23.5378 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 1 0.03 0.02 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 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 -- 357.03718 358.00144 674.92214 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: 272.20 433.06 691.95 747.26 823.82 (Kelvin) 970.81 1101.03 1124.67 1235.58 1349.90 1397.37 1399.32 1423.35 1456.92 1515.66 1551.07 1701.47 1728.25 1745.91 1842.96 1970.89 1984.65 2040.95 2094.95 2156.80 2173.40 2387.61 2480.88 4287.36 4303.41 4425.15 4425.62 4555.33 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 0.328043D-43 -43.484069 -100.125770 Total V=0 0.994788D+13 12.997731 29.928381 Vib (Bot) 0.110805D-55 -55.955442 -128.842166 Vib (Bot) 1 0.105820D+01 0.024568 0.056570 Vib (Bot) 2 0.631473D+00 -0.199645 -0.459700 Vib (Bot) 3 0.347477D+00 -0.459073 -1.057056 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 1.211986 Vib (V=0) 1 0.167038D+01 0.222815 0.513051 Vib (V=0) 2 0.130546D+01 0.115762 0.266552 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 0.000007419 0.000016255 0.000000777 2 6 0.000007007 -0.000015889 -0.000000743 3 6 -0.000016040 -0.000000651 0.000000818 4 6 0.000018371 0.000010898 0.000007255 5 6 0.000018365 -0.000010681 -0.000007005 6 6 -0.000016815 0.000000380 -0.000000838 7 1 -0.000001003 -0.000002102 -0.000001835 8 1 -0.000001151 0.000002035 0.000001821 9 1 -0.000001331 0.000000364 0.000003140 10 1 -0.000001384 -0.000002066 -0.000004384 11 1 -0.000005457 -0.000000731 -0.000000992 12 1 -0.000001231 -0.000000461 -0.000003170 13 1 -0.000001305 0.000002090 0.000004238 14 1 -0.000005446 0.000000558 0.000000919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018371 RMS 0.000007442 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012586 RMS 0.000003195 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= 76.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018657 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 -0.00002 -0.00002 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 -0.00001 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 -0.00001 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 1.91891 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 -0.00003 -0.00003 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 2.10849 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 0.00000 0.00000 0.03376 D6 3.10505 0.00000 0.00000 0.00000 0.00000 3.10504 D7 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D8 -0.01601 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 -0.01601 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 -0.52510 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 0.00025 0.00025 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 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000615 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-4.632586D-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(4,14) 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(5,13) 1.1036 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.715 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5486 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7262 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7151 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5486 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7262 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.405 -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(3,4,14) 110.8645 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.5317 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.9451 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.9696 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9048 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.9452 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.5317 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.8645 -DE/DX = 0.0 ! ! A20 A(6,5,13) 108.4323 -DE/DX = 0.0 ! ! A21 A(11,5,13) 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) -167.3556 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 11.4925 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.9342 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 177.906 -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) -30.0856 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 90.8344 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -153.2282 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 153.8574 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -85.2226 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 30.7148 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 42.217 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 165.8782 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -78.0635 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -78.0636 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 45.5976 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 161.6559 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 165.8782 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -70.4606 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) 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(13,5,6,1) 90.8342 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -85.2227 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RB3LYP|6-31G(d)|C6H8|XP715|06-Mar- 2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq||Title Card Required||0,1|C,-0.0619195,0.10835913,0.|C,-0.06191 25,-1.34397087,-0.208362|C,1.0846215,-2.04284387,-0.168501|C,2.3935475 ,-1.34927587,0.135773|C,2.3935405,0.11368713,-0.344135|C,1.0846085,0.8 0724313,-0.03986|H,-1.0126225,0.60934513,0.168523|H,-1.0126105,-1.8449 6587,-0.376885|H,1.0825925,-3.12402187,-0.28912|H,2.5593465,-1.3798118 7,1.22647|H,3.2353815,0.65436413,0.104196|H,1.0825685,1.88842113,0.080 76|H,2.5593375,0.14422413,-1.434832|H,3.2353935,-1.88994387,-0.312559| |Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD=1.793e-009|RM SF=7.442e-006|ZeroPoint=0.1227953|Thermal=0.1279737|Dipole=0.1485156,0 .0000005,-0.0000002|DipoleDeriv=0.0243707,-0.2345619,-0.0283126,-0.064 8424,0.1006855,0.0297537,-0.0327473,0.0847696,-0.1222741,0.0243679,0.2 34561,0.0283124,0.0648416,0.1006885,0.0297539,0.0327463,0.0847701,-0.1 22274,0.0873574,-0.0276632,0.0566075,0.0315166,-0.0105556,0.0492603,0. 1131605,-0.059309,-0.1650411,0.0815722,-0.0757659,-0.0286414,-0.057452 9,0.0250135,0.0050674,-0.0369231,0.0393301,0.2051859,0.0815716,0.07576 65,0.0286415,0.0574537,0.0250148,0.0050677,0.0369232,0.0393308,0.20518 53,0.0873572,0.027664,-0.056608,-0.0315157,-0.0105556,0.0492602,-0.113 1602,-0.0593102,-0.165041,-0.1032294,0.0805593,0.0310553,0.0717707,-0. 005521,-0.0230998,0.0278459,-0.0355126,0.1128207,-0.1032279,-0.0805602 ,-0.0310552,-0.0717716,-0.0055224,-0.0231001,-0.0278454,-0.0355128,0.1 128207,0.0217141,-0.010692,-0.0101159,-0.0187303,-0.140342,-0.0277291, -0.0229474,-0.033668,0.1112262,-0.0132754,0.0285857,-0.0347717,-0.0678 258,0.0513285,-0.0024134,-0.0778203,0.0513093,-0.1680336,-0.0985075,-0 .0842283,-0.0460159,-0.0816087,-0.0206117,-0.0308393,-0.0783777,-0.046 9199,0.0261161,0.0217138,0.0106937,0.0101162,0.0187319,-0.1403416,-0.0 277292,0.0229479,-0.0336679,0.1112262,-0.0132758,-0.0285863,0.0347714, 0.0678253,0.0513289,-0.0024132,0.0778195,0.0513098,-0.1680334,-0.09850 89,0.0842275,0.0460163,0.0816077,-0.0206098,-0.030839,0.0783782,-0.046 9192,0.0261159|Polar=69.1999686,0.0000004,69.2019398,0.0000012,1.58602 5,34.7418014|PG=C01 [X(C6H8)]|NImag=0||0.81297413,0.06162527,0.6158034 9,-0.06292152,0.05903157,0.14089164,-0.11076479,-0.01527881,-0.0028828 0,0.81297685,0.01528000,-0.23520070,-0.02905833,-0.06162413,0.61580279 ,0.00288310,-0.02905827,-0.06602300,0.06292136,0.05903195,0.14089147,0 .01112184,0.02963921,0.00209521,-0.40997462,0.16876060,-0.01617909,0.6 9175681,0.02564284,-0.03540058,-0.00101479,0.18453038,-0.21809385,0.00 042346,-0.13833978,0.70842723,0.00096895,-0.00599531,0.00742909,-0.019 35791,0.00401006,-0.05457372,0.05977492,0.05340852,0.15299040,-0.00134 687,-0.00430861,0.00146519,-0.03340761,-0.00694985,-0.01069758,-0.1753 5863,-0.04602210,-0.02249311,0.54169009,-0.00262361,0.00121738,0.00211 096,0.01063000,0.01443063,0.00321859,-0.04788593,-0.11656797,-0.016988 38,-0.04886497,0.47936239,0.00244147,0.00033578,-0.00688628,-0.0063731 3,-0.00091443,0.00330182,-0.01998579,-0.01043733,-0.07539827,-0.027254 54,0.01974404,0.53337438,-0.03340758,0.00694940,0.01069755,-0.00134694 ,0.00430858,-0.00146522,0.00225634,-0.02892102,0.00656853,-0.08188030, 0.00038518,0.00311151,0.54168892,-0.01063043,0.01443060,0.00321870,0.0 0262357,0.00121744,0.00211097,-0.00805266,-0.02132900,0.00200317,-0.00 038433,-0.16984629,0.03513135,0.04886549,0.47936341,0.00637312,-0.0009 1437,0.00330181,-0.00244147,0.00033575,-0.00688628,0.00202183,-0.00917 219,0.00635426,-0.00311190,0.03513136,-0.09176998,0.02725420,0.0197443 3,0.53337479,-0.40997002,-0.16876152,0.01617877,0.01112238,-0.02963875 ,-0.00209521,-0.00917075,0.00759706,0.00399215,0.00225598,0.00805289,- 0.00202173,-0.17535961,0.04788542,0.01998604,0.69175305,-0.18453128,-0 .21809677,0.00042339,-0.02564238,-0.03540107,-0.00101484,-0.00759716,0 .00081719,-0.00128635,0.02892124,-0.02132865,-0.00917223,0.04602161,-0 .11656709,-0.01043721,0.13833843,0.70842913,0.01935755,0.00401001,-0.0 5457389,-0.00096891,-0.00599532,0.00742908,-0.00399214,-0.00128638,0.0 0004624,-0.00656855,0.00200309,0.00635426,0.02249337,-0.01698823,-0.07 539825,-0.05977524,0.05340853,0.15299065,-0.26826928,0.11131927,0.0386 6149,0.00350459,-0.00261783,-0.00063080,0.00080250,-0.00065384,0.00017 257,0.00048023,-0.00046972,0.00009796,-0.00111082,-0.00429166,0.000176 79,-0.02164081,0.01543604,0.00531154,0.28594386,0.11279334,-0.11790470 ,-0.02432033,0.02873565,-0.00994697,-0.00400940,-0.00236186,-0.0055329 2,-0.00148703,-0.00051156,-0.00012288,-0.00019181,-0.00247846,-0.00165 844,-0.00154420,-0.01706482,0.01186807,0.00330333,-0.11974304,0.121559 91,0.03843628,-0.02462854,-0.04372084,0.00359130,-0.00012308,0.0014518 3,-0.00043916,-0.00159362,0.00087867,0.00059711,-0.00006877,-0.0004726 6,0.00194895,-0.00062703,0.01218831,0.00101781,-0.00047295,0.00374648, -0.04348277,0.02598307,0.03314816,0.00350485,0.00261795,0.00063084,-0. 26826746,-0.11132090,-0.03866134,-0.02164086,-0.01543637,-0.00531157,- 0.00111088,0.00429167,-0.00017679,0.00048022,0.00046972,-0.00009795,0. 00080248,0.00065391,-0.00017256,0.00061295,-0.00063274,0.00008346,0.28 594191,-0.02873553,-0.00994723,-0.00400939,-0.11279498,-0.11790691,-0. 02432072,0.01706452,0.01186809,0.00330327,0.00247847,-0.00165838,-0.00 154419,0.00051157,-0.00012287,-0.00019181,0.00236192,-0.00553289,-0.00 148704,0.00063274,0.00102424,0.00037639,0.11974481,0.12156227,-0.00359 129,-0.00012313,0.00145184,-0.03843612,-0.02462891,-0.04372083,-0.0010 1784,-0.00047297,0.00374649,-0.00194894,-0.00062703,0.01218833,-0.0005 9710,-0.00006877,-0.00047266,0.00043918,-0.00159361,0.00087867,-0.0000 8346,0.00037639,-0.00049001,0.04348260,0.02598351,0.03314813,-0.004120 34,0.00081415,-0.00164738,0.00358969,0.03008529,0.00310389,-0.05660648 ,-0.00357170,-0.00455030,0.00277760,-0.02593200,-0.00071735,-0.0047976 0,-0.00090704,-0.00288033,-0.00057251,0.00053075,0.00029991,0.00010167 ,0.00144642,0.00023837,0.00107541,-0.00034824,0.00096701,0.05702529,0. 00366179,0.00119521,-0.00108305,-0.00294862,-0.01347952,-0.00266437,0. 00083738,-0.33241170,-0.03352561,0.00217630,-0.00862014,-0.00011607,-0 .00235387,0.00076291,-0.00166735,-0.00004229,0.00078608,0.00020181,-0. 00016514,-0.00087268,-0.00006179,0.00022787,0.00099988,0.00103583,-0.0 0065002,0.35220550,-0.00182607,-0.00052162,0.01111283,0.00116208,0.000 11340,0.00561721,-0.00615316,-0.03389687,-0.03825704,0.00317694,-0.004 40927,0.00284664,-0.00012526,-0.00133155,0.00090023,-0.00109615,-0.000 34991,-0.00087994,0.00013322,0.00064202,0.00036195,0.00081314,0.001060 10,-0.00693987,0.00428845,0.03721625,0.02669076,0.00057766,-0.00097924 ,-0.00100721,-0.00143003,-0.00259747,-0.00065142,-0.01019432,0.0004057 2,-0.03016212,-0.05156305,0.00347513,-0.03666041,-0.00006761,-0.000417 55,0.00012357,0.00031307,0.00008556,0.00076279,-0.00001854,0.00010399, 0.00003725,-0.00048794,-0.00017865,0.00246137,-0.00035461,-0.00061453, 0.00030022,0.05719858,0.00090374,-0.00008799,-0.00201283,-0.00053623,- 0.00027960,-0.00021148,-0.00304820,0.00185862,-0.01420248,0.00132808,- 0.04879649,0.00133673,0.00203632,-0.00150759,0.03318004,-0.00141264,0. 00175364,-0.00057162,0.00004985,0.00005397,0.00013369,-0.00018189,-0.0 0013159,0.00120440,-0.00016638,-0.00056248,0.00097307,0.00253941,0.052 14335,0.00079185,0.00257023,0.00025365,0.00205775,-0.00393394,0.000754 66,-0.00875276,-0.00244584,-0.00443745,-0.02928465,0.00687538,-0.28316 692,-0.00008435,0.00130585,-0.01086322,-0.00133875,-0.00019662,-0.0003 9771,-0.00004315,0.00004618,0.00000837,-0.00015409,0.00000838,0.000140 79,-0.00080101,-0.00017694,-0.00065336,0.03817189,-0.00672617,0.311231 46,-0.00305038,0.00461137,0.00073001,0.00059088,0.00076079,-0.00045232 ,0.00066622,0.00003508,-0.00023015,0.00156631,0.00080491,0.00083759,-0 .19923563,-0.09681272,-0.08394393,-0.02339865,-0.01535039,-0.01169080, -0.00099301,-0.00091982,0.00136084,-0.00000080,-0.00010601,-0.00003896 ,0.00006277,0.00011120,0.00002926,0.00051393,-0.00001660,0.00063214,0. 21781318,0.00290149,-0.00198089,-0.00087101,-0.00022737,-0.00026844,0. 00046098,0.00313283,-0.00552939,0.00251143,-0.02568443,-0.01621284,-0. 01238030,-0.09750507,-0.11111408,-0.05330493,0.01360355,0.00935453,0.0 0861840,0.00045188,0.00048943,-0.00100606,-0.00009743,0.00017468,-0.00 015152,-0.00164944,-0.00071225,-0.00062539,-0.00028961,0.00209427,-0.0 0004571,0.10466281,0.12241573,0.00030723,-0.00137268,0.00019107,0.0000 0089,0.00048691,0.00020022,-0.00044966,0.00279973,-0.00017919,0.010419 69,0.00720336,0.00345792,-0.08548986,-0.05416831,-0.09386602,0.0093572 3,0.00423489,0.00267817,0.00034840,0.00015888,-0.00030101,0.00000274,- 0.00002558,-0.00000018,0.00062727,0.00029958,0.00047187,0.00071412,-0. 00028093,0.00116977,0.09100601,0.05718875,0.10057036,0.00358995,-0.030 08512,-0.00310388,-0.00412030,-0.00081420,0.00164739,-0.00057251,-0.00 053076,-0.00029991,-0.00479762,0.00090698,0.00288035,0.00277740,0.0259 3205,0.00071736,-0.05660655,0.00357450,0.00455063,0.00107540,0.0003482 4,-0.00096702,0.00010168,-0.00144642,-0.00023837,0.00036269,0.00000019 ,-0.00021996,0.00011599,0.00020973,-0.00014873,0.00134044,-0.00055813, -0.00070278,0.05702529,0.00294879,-0.01347979,-0.00266441,-0.00366185, 0.00119517,-0.00108304,0.00004228,0.00078607,0.00020181,0.00235382,0.0 0076295,-0.00166733,-0.00217621,-0.00861987,-0.00011606,-0.00083459,-0 .33241137,-0.03352581,-0.00022787,0.00099988,0.00103582,0.00016515,-0. 00087269,-0.00006179,-0.00000019,-0.00010504,0.00014358,0.00001328,-0. 00009293,0.00012441,0.00022697,0.00090715,0.00027372,0.00064708,0.3522 0519,-0.00116208,0.00011336,0.00561720,0.00182606,-0.00052161,0.011112 83,0.00109615,-0.00034990,-0.00087994,0.00012529,-0.00133153,0.0009002 3,-0.00317690,-0.00440931,0.00284663,0.00615348,-0.03389704,-0.0382570 9,-0.00081315,0.00106009,-0.00693986,-0.00013323,0.00064201,0.00036195 ,0.00021995,0.00014358,-0.00158453,-0.00001646,0.00085185,-0.00011767, 0.00049917,0.00013436,0.00043090,-0.00428882,0.03721647,0.02669084,-0. 00143006,0.00259745,0.00065142,0.00057765,0.00097925,0.00100723,0.0003 1307,-0.00008557,-0.00076279,-0.00006759,0.00041756,-0.00012389,-0.051 56286,-0.00347515,0.03666013,-0.01019432,-0.00040581,0.03016227,-0.000 48794,0.00017865,-0.00246138,-0.00001854,-0.00010399,-0.00003725,0.000 11599,-0.00001328,0.00001645,0.00125957,0.00074510,0.00001654,0.004137 24,0.00080104,-0.02594282,-0.00035463,0.00061453,-0.00030023,0.0571984 8,0.00053621,-0.00027957,-0.00021147,-0.00090374,-0.00008798,-0.002012 82,0.00141264,0.00175365,-0.00057163,-0.00203627,-0.00150763,0.0331800 6,-0.00132812,-0.04879645,0.00133697,0.00304811,0.00185862,-0.01420221 ,0.00018189,-0.00013158,0.00120438,-0.00004985,0.00005396,0.00013369,- 0.00020973,-0.00009293,0.00085185,-0.00074502,-0.00682112,0.00278850,0 .00245031,0.00037594,-0.01646303,0.00016639,-0.00056247,0.00097307,-0. 00253939,0.05214328,-0.00205771,-0.00393396,0.00075467,-0.00079188,0.0 0257023,0.00025365,0.00133875,-0.00019661,-0.00039771,0.00008434,0.001 30586,-0.01086324,0.02928433,0.00687556,-0.28316755,0.00875278,-0.0024 4577,-0.00443749,0.00015409,0.00000838,0.00014079,0.00004315,0.0000461 8,0.00000837,0.00014873,0.00012441,-0.00011767,-0.00001656,0.00278850, 0.00088537,0.00106267,-0.00019371,-0.01480768,0.00080101,-0.00017693,- 0.00065336,-0.03817156,-0.00672642,0.31123208,0.00059089,-0.00076078,0 .00045231,-0.00305030,-0.00461138,-0.00073000,-0.02339862,0.01535007,0 .01169073,-0.19923766,0.09681190,0.08394476,0.00156606,-0.00080473,-0. 00083745,0.00066625,-0.00003502,0.00023013,-0.00000080,0.00010601,0.00 003896,-0.00099301,0.00091981,-0.00136083,0.00134044,-0.00022696,-0.00 049917,0.00413730,-0.00245029,-0.00106269,-0.00001251,0.00045790,-0.00 019846,0.00006275,-0.00011119,-0.00002925,0.00051393,0.00001658,-0.000 63214,0.21781528,0.00022738,-0.00026844,0.00046099,-0.00290149,-0.0019 8098,-0.00087101,-0.01360386,0.00935454,0.00861854,0.09750422,-0.11111 208,-0.05330427,0.02568462,-0.01621267,-0.01238034,-0.00313277,-0.0055 2943,0.00251143,0.00009743,0.00017468,-0.00015152,-0.00045189,0.000489 43,-0.00100608,0.00055813,0.00090715,0.00013435,-0.00080101,0.00037592 ,-0.00019371,-0.00045790,0.00000618,-0.00033529,0.00164945,-0.00071224 ,-0.00062539,0.00028960,0.00209428,-0.00004572,-0.10466191,0.12241364, -0.00000089,0.00048691,0.00020022,-0.00030721,-0.00137268,0.00019106,- 0.00935726,0.00423480,0.00267818,0.08549070,-0.05416766,-0.09386623,-0 .01041974,0.00720328,0.00345792,0.00044963,0.00279973,-0.00017919,-0.0 0000274,-0.00002558,-0.00000018,-0.00034840,0.00015887,-0.00030101,0.0 0070278,0.00027373,0.00043090,0.02594295,-0.01646278,-0.01480775,0.000 19846,-0.00033529,-0.00001620,-0.00062727,0.00029957,0.00047187,-0.000 71412,-0.00028093,0.00116977,-0.09100689,0.05718802,0.10057064||-0.000 00742,-0.00001625,-0.00000078,-0.00000701,0.00001589,0.00000074,0.0000 1604,0.00000065,-0.00000082,-0.00001837,-0.00001090,-0.00000725,-0.000 01837,0.00001068,0.00000701,0.00001682,-0.00000038,0.00000084,0.000001 00,0.00000210,0.00000183,0.00000115,-0.00000204,-0.00000182,0.00000133 ,-0.00000036,-0.00000314,0.00000138,0.00000207,0.00000438,0.00000546,0 .00000073,0.00000099,0.00000123,0.00000046,0.00000317,0.00000131,-0.00 000209,-0.00000424,0.00000545,-0.00000056,-0.00000092|||@ LIFE IS SO UNCERTAIN - EAT DESSERT FIRST. Job cpu time: 0 days 0 hours 1 minutes 50.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 21:46:37 2018.