Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5948. 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 08-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd Year\Computational_Transition_States\Exercise 2\cyclohexadiene\cyclo hexadiene_repeat_again_b3lyp_minimisation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.12094 -1.419 -0.04878 C -1.20211 -0.74785 0.18467 C -1.20211 0.74785 -0.18467 C 0.12094 1.419 0.04878 C 1.27122 0.72792 0.08041 C 1.27122 -0.72792 -0.08041 H 0.08766 -2.4997 -0.15949 H -2.00153 -1.26618 -0.37955 H -1.46198 0.86592 -1.25944 H 0.08766 2.4997 0.15949 H 2.23559 1.20822 0.22632 H 2.23559 -1.20822 -0.22632 H -2.00153 1.26618 0.37955 H -1.46197 -0.86592 1.25944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5018 estimate D2E/DX2 ! ! R2 R(1,6) 1.3423 estimate D2E/DX2 ! ! R3 R(1,7) 1.0869 estimate D2E/DX2 ! ! R4 R(2,3) 1.5406 estimate D2E/DX2 ! ! R5 R(2,8) 1.1073 estimate D2E/DX2 ! ! R6 R(2,14) 1.112 estimate D2E/DX2 ! ! R7 R(3,4) 1.5018 estimate D2E/DX2 ! ! R8 R(3,9) 1.112 estimate D2E/DX2 ! ! R9 R(3,13) 1.1073 estimate D2E/DX2 ! ! R10 R(4,5) 1.3423 estimate D2E/DX2 ! ! R11 R(4,10) 1.0869 estimate D2E/DX2 ! ! R12 R(5,6) 1.4647 estimate D2E/DX2 ! ! R13 R(5,11) 1.0872 estimate D2E/DX2 ! ! R14 R(6,12) 1.0872 estimate D2E/DX2 ! ! A1 A(2,1,6) 121.9066 estimate D2E/DX2 ! ! A2 A(2,1,7) 115.672 estimate D2E/DX2 ! ! A3 A(6,1,7) 122.3962 estimate D2E/DX2 ! ! A4 A(1,2,3) 113.3658 estimate D2E/DX2 ! ! A5 A(1,2,8) 110.3423 estimate D2E/DX2 ! ! A6 A(1,2,14) 107.9782 estimate D2E/DX2 ! ! A7 A(3,2,8) 109.4085 estimate D2E/DX2 ! ! A8 A(3,2,14) 109.5592 estimate D2E/DX2 ! ! A9 A(8,2,14) 105.9068 estimate D2E/DX2 ! ! A10 A(2,3,4) 113.3659 estimate D2E/DX2 ! ! A11 A(2,3,9) 109.5592 estimate D2E/DX2 ! ! A12 A(2,3,13) 109.4085 estimate D2E/DX2 ! ! A13 A(4,3,9) 107.9781 estimate D2E/DX2 ! ! A14 A(4,3,13) 110.3423 estimate D2E/DX2 ! ! A15 A(9,3,13) 105.9067 estimate D2E/DX2 ! ! A16 A(3,4,5) 121.9065 estimate D2E/DX2 ! ! A17 A(3,4,10) 115.6721 estimate D2E/DX2 ! ! A18 A(5,4,10) 122.3962 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.6073 estimate D2E/DX2 ! ! A20 A(4,5,11) 122.4021 estimate D2E/DX2 ! ! A21 A(6,5,11) 116.9905 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.6073 estimate D2E/DX2 ! ! A23 A(1,6,12) 122.4021 estimate D2E/DX2 ! ! A24 A(5,6,12) 116.9905 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 23.4176 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 146.5271 estimate D2E/DX2 ! ! D3 D(6,1,2,14) -98.1565 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -158.3669 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -35.2574 estimate D2E/DX2 ! ! D6 D(7,1,2,14) 80.059 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -1.5619 estimate D2E/DX2 ! ! D8 D(2,1,6,12) 178.582 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -179.6571 estimate D2E/DX2 ! ! D10 D(7,1,6,12) 0.4869 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -32.6517 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 88.0329 estimate D2E/DX2 ! ! D13 D(1,2,3,13) -156.2739 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -156.2738 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -35.5893 estimate D2E/DX2 ! ! D16 D(8,2,3,13) 80.104 estimate D2E/DX2 ! ! D17 D(14,2,3,4) 88.0328 estimate D2E/DX2 ! ! D18 D(14,2,3,9) -151.2826 estimate D2E/DX2 ! ! D19 D(14,2,3,13) -35.5894 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 23.4175 estimate D2E/DX2 ! ! D21 D(2,3,4,10) -158.3669 estimate D2E/DX2 ! ! D22 D(9,3,4,5) -98.1567 estimate D2E/DX2 ! ! D23 D(9,3,4,10) 80.0589 estimate D2E/DX2 ! ! D24 D(13,3,4,5) 146.527 estimate D2E/DX2 ! ! D25 D(13,3,4,10) -35.2574 estimate D2E/DX2 ! ! D26 D(3,4,5,6) -1.5618 estimate D2E/DX2 ! ! D27 D(3,4,5,11) 178.5821 estimate D2E/DX2 ! ! D28 D(10,4,5,6) -179.6571 estimate D2E/DX2 ! ! D29 D(10,4,5,11) 0.4868 estimate D2E/DX2 ! ! D30 D(4,5,6,1) -10.6607 estimate D2E/DX2 ! ! D31 D(4,5,6,12) 169.2029 estimate D2E/DX2 ! ! D32 D(11,5,6,1) 169.203 estimate D2E/DX2 ! ! D33 D(11,5,6,12) -10.9334 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 0.120938 -1.419001 -0.048779 2 6 0 -1.202114 -0.747850 0.184668 3 6 0 -1.202114 0.747849 -0.184668 4 6 0 0.120938 1.419001 0.048778 5 6 0 1.271220 0.727922 0.080412 6 6 0 1.271220 -0.727922 -0.080412 7 1 0 0.087657 -2.499702 -0.159488 8 1 0 -2.001529 -1.266176 -0.379552 9 1 0 -1.461975 0.865921 -1.259443 10 1 0 0.087657 2.499702 0.159487 11 1 0 2.235586 1.208217 0.226323 12 1 0 2.235586 -1.208217 -0.226323 13 1 0 -2.001529 1.266175 0.379552 14 1 0 -1.461974 -0.865921 1.259443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501802 0.000000 3 C 2.542473 1.540625 0.000000 4 C 2.839678 2.542474 1.501802 0.000000 5 C 2.439081 2.882040 2.487578 1.342289 0.000000 6 C 1.342289 2.487578 2.882039 2.439081 1.464700 7 H 1.086866 2.202485 3.494386 3.924375 3.446147 8 H 2.153516 1.107281 2.175624 3.449421 3.859907 9 H 3.031862 2.181110 1.112030 2.126724 3.047066 10 H 3.924375 3.494387 2.202485 1.086866 2.132200 11 H 3.383739 3.955466 3.492654 2.132531 1.087187 12 H 2.132531 3.492654 3.955466 3.383739 2.184656 13 H 3.449421 2.175624 1.107281 2.153517 3.330178 14 H 2.126723 1.112029 2.181109 3.031862 3.376507 6 7 8 9 10 6 C 0.000000 7 H 2.132200 0.000000 8 H 3.330178 2.436127 0.000000 9 H 3.376508 3.865059 2.368790 0.000000 10 H 3.446147 5.009569 4.340173 2.661571 0.000000 11 H 2.184656 4.302454 4.943971 3.999578 2.507190 12 H 1.087187 2.507190 4.240281 4.363639 4.302454 13 H 3.859906 4.340172 2.643679 1.771335 2.436127 14 H 3.047065 2.661571 1.771335 3.056806 3.865059 11 12 13 14 11 H 0.000000 12 H 2.458463 0.000000 13 H 4.240281 4.943970 0.000000 14 H 4.363638 3.999577 2.368789 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 -0.120931 1.419001 -0.048779 2 6 0 1.202118 0.747844 0.184668 3 6 0 1.202111 -0.747855 -0.184668 4 6 0 -0.120944 -1.419001 0.048778 5 6 0 -1.271223 -0.727916 0.080412 6 6 0 -1.271217 0.727928 -0.080412 7 1 0 -0.087646 2.499702 -0.159488 8 1 0 2.001535 1.266167 -0.379552 9 1 0 1.461971 -0.865928 -1.259443 10 1 0 -0.087668 -2.499702 0.159487 11 1 0 -2.235591 -1.208207 0.226323 12 1 0 -2.235580 1.208227 -0.226323 13 1 0 2.001523 -1.266184 0.379552 14 1 0 1.461978 0.865914 1.259443 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833720 5.0088031 2.6463672 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -0.228527306241 2.681524002211 -0.092178650398 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -0.228527306241 2.681524002211 -0.092178650398 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.228527306241 2.681524002211 -0.092178650398 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.228527306241 2.681524002211 -0.092178650398 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.271672914010 1.413221143873 0.348972246146 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 2.271672914010 1.413221143873 0.348972246146 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 2.271672914010 1.413221143873 0.348972246146 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.271672914010 1.413221143873 0.348972246146 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.271660168241 -1.413240343329 -0.348971644869 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 2.271660168241 -1.413240343329 -0.348971644869 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 2.271660168241 -1.413240343329 -0.348971644869 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.271660168241 -1.413240343329 -0.348971644869 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -0.228551490598 -2.681522542316 0.092177361948 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 -0.228551490598 -2.681522542316 0.092177361948 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 -0.228551490598 -2.681522542316 0.092177361948 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -0.228551490598 -2.681522542316 0.092177361948 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.402263557056 -1.375562693882 0.151956958436 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 -2.402263557056 -1.375562693882 0.151956958436 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 -2.402263557056 -1.375562693882 0.151956958436 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.402263557056 -1.375562693882 0.151956958436 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.402251150915 1.375583758295 -0.151956357159 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 -2.402251150915 1.375583758295 -0.151956357159 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 -2.402251150915 1.375583758295 -0.151956357159 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.402251150915 1.375583758295 -0.151956357159 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.165626121497 4.723752640118 -0.301388340843 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.165626121497 4.723752640118 -0.301388340843 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 3.782352747490 2.392708519112 -0.717249032551 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 3.782352747490 2.392708519112 -0.717249032551 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 2.762725284690 -1.636366301724 -2.380002049342 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 2.762725284690 -1.636366301724 -2.380002049342 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.165668724487 -4.723751747439 0.301387052394 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 -0.165668724487 -4.723751747439 0.301387052394 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -4.224655281792 -2.283180488913 0.427688788211 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 -4.224655281792 -2.283180488913 0.427688788211 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -4.224634689875 2.283217989234 -0.427688186935 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 -4.224634689875 2.283217989234 -0.427688186935 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.782331167773 -2.392741343179 0.717249633827 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.782331167773 -2.392741343179 0.717249633827 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.762738153052 1.636340783680 2.380002650618 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 2.762738153052 1.636340783680 2.380002650618 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 218.3752050815 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.25D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.417421460 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18631 -10.18611 -10.18066 -10.18066 -10.17819 Alpha occ. eigenvalues -- -10.17787 -0.83033 -0.73572 -0.73537 -0.61221 Alpha occ. eigenvalues -- -0.58446 -0.50003 -0.47833 -0.44086 -0.41873 Alpha occ. eigenvalues -- -0.40869 -0.38387 -0.36358 -0.32908 -0.31183 Alpha occ. eigenvalues -- -0.30071 -0.20325 Alpha virt. eigenvalues -- -0.01722 0.08837 0.09756 0.13412 0.13700 Alpha virt. eigenvalues -- 0.14997 0.16856 0.17485 0.19443 0.21602 Alpha virt. eigenvalues -- 0.23694 0.26269 0.26644 0.34702 0.42524 Alpha virt. eigenvalues -- 0.48709 0.50164 0.52890 0.54722 0.58424 Alpha virt. eigenvalues -- 0.58821 0.60855 0.61081 0.63701 0.64829 Alpha virt. eigenvalues -- 0.65611 0.66084 0.71690 0.73289 0.76724 Alpha virt. eigenvalues -- 0.83293 0.85247 0.85692 0.86748 0.87675 Alpha virt. eigenvalues -- 0.90708 0.91015 0.93846 0.94478 0.96802 Alpha virt. eigenvalues -- 1.04684 1.06101 1.07634 1.16828 1.23549 Alpha virt. eigenvalues -- 1.34778 1.36554 1.41142 1.49506 1.51541 Alpha virt. eigenvalues -- 1.58323 1.62075 1.72416 1.75278 1.85146 Alpha virt. eigenvalues -- 1.87240 1.87533 1.93261 1.96223 2.00910 Alpha virt. eigenvalues -- 2.04287 2.06398 2.16608 2.19669 2.21814 Alpha virt. eigenvalues -- 2.23962 2.33844 2.36177 2.39485 2.51283 Alpha virt. eigenvalues -- 2.54001 2.56760 2.61865 2.67866 2.69151 Alpha virt. eigenvalues -- 2.74927 2.96033 3.20047 4.09492 4.16571 Alpha virt. eigenvalues -- 4.17131 4.36370 4.39080 4.62034 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18631 -10.18611 -10.18066 -10.18066 -10.17819 1 1 C 1S 0.01567 0.01662 0.68815 0.69765 -0.11792 2 2S 0.00050 0.00063 0.03421 0.03479 -0.00634 3 2PX -0.00015 -0.00007 0.00010 0.00013 0.00021 4 2PY 0.00014 0.00001 -0.00009 -0.00012 0.00021 5 2PZ 0.00000 -0.00003 0.00002 0.00004 -0.00002 6 3S 0.00313 0.00515 -0.01015 -0.01143 0.00525 7 3PX 0.00192 0.00167 -0.00010 -0.00006 -0.00117 8 3PY -0.00123 -0.00216 0.00158 0.00206 -0.00155 9 3PZ 0.00025 0.00037 -0.00029 -0.00021 0.00010 10 4XX -0.00044 -0.00041 -0.00635 -0.00649 0.00090 11 4YY -0.00023 -0.00027 -0.00645 -0.00652 0.00098 12 4ZZ -0.00033 -0.00025 -0.00664 -0.00668 0.00100 13 4XY 0.00008 0.00011 0.00012 0.00010 -0.00002 14 4XZ -0.00002 -0.00005 0.00001 0.00003 -0.00001 15 4YZ 0.00004 -0.00004 -0.00001 -0.00002 0.00000 16 2 C 1S 0.70188 0.70215 -0.01565 -0.01682 0.00214 17 2S 0.03525 0.03579 -0.00099 -0.00094 0.00006 18 2PX -0.00006 -0.00004 0.00020 0.00012 0.00004 19 2PY 0.00004 -0.00005 0.00004 -0.00012 -0.00001 20 2PZ 0.00003 -0.00003 -0.00001 0.00012 -0.00002 21 3S -0.01079 -0.01911 0.00262 0.00367 -0.00062 22 3PX 0.00093 0.00150 -0.00152 -0.00157 0.00027 23 3PY -0.00118 0.00224 0.00009 0.00016 0.00001 24 3PZ -0.00016 0.00088 0.00015 -0.00072 0.00013 25 4XX -0.00643 -0.00621 -0.00009 -0.00008 0.00004 26 4YY -0.00663 -0.00604 -0.00003 -0.00002 0.00002 27 4ZZ -0.00634 -0.00613 0.00006 0.00012 -0.00004 28 4XY 0.00003 -0.00001 0.00014 0.00012 -0.00004 29 4XZ -0.00002 -0.00006 -0.00004 -0.00002 0.00002 30 4YZ -0.00009 0.00002 0.00005 0.00002 -0.00002 31 3 C 1S 0.70197 -0.70206 -0.01583 0.01666 0.00214 32 2S 0.03526 -0.03578 -0.00100 0.00093 0.00006 33 2PX -0.00006 0.00004 0.00020 -0.00012 0.00004 34 2PY -0.00004 -0.00005 -0.00003 -0.00012 0.00001 35 2PZ -0.00003 -0.00003 0.00000 0.00012 0.00002 36 3S -0.01079 0.01911 0.00266 -0.00365 -0.00062 37 3PX 0.00093 -0.00150 -0.00153 0.00155 0.00027 38 3PY 0.00118 0.00224 -0.00009 0.00016 -0.00001 39 3PZ 0.00016 0.00088 -0.00014 -0.00072 -0.00013 40 4XX -0.00643 0.00621 -0.00009 0.00008 0.00004 41 4YY -0.00663 0.00604 -0.00003 0.00002 0.00002 42 4ZZ -0.00634 0.00613 0.00006 -0.00012 -0.00004 43 4XY -0.00003 -0.00001 -0.00015 0.00012 0.00004 44 4XZ 0.00002 -0.00006 0.00004 -0.00002 -0.00002 45 4YZ -0.00009 -0.00002 0.00005 -0.00002 -0.00002 46 4 C 1S 0.01568 -0.01661 0.69555 -0.69028 -0.11791 47 2S 0.00050 -0.00063 0.03458 -0.03442 -0.00634 48 2PX -0.00015 0.00007 0.00010 -0.00013 0.00021 49 2PY -0.00014 0.00001 0.00009 -0.00012 -0.00021 50 2PZ 0.00000 -0.00003 -0.00002 0.00004 0.00002 51 3S 0.00313 -0.00515 -0.01027 0.01132 0.00525 52 3PX 0.00192 -0.00167 -0.00010 0.00006 -0.00117 53 3PY 0.00123 -0.00216 -0.00160 0.00204 0.00155 54 3PZ -0.00025 0.00037 0.00029 -0.00021 -0.00010 55 4XX -0.00044 0.00041 -0.00641 0.00642 0.00090 56 4YY -0.00023 0.00027 -0.00652 0.00645 0.00098 57 4ZZ -0.00033 0.00025 -0.00671 0.00661 0.00100 58 4XY -0.00008 0.00011 -0.00012 0.00010 0.00002 59 4XZ 0.00002 -0.00005 -0.00001 0.00003 0.00001 60 4YZ 0.00004 0.00004 -0.00001 0.00001 0.00000 61 5 C 1S 0.00049 -0.00100 0.11811 -0.10371 0.69198 62 2S -0.00012 -0.00018 0.00538 -0.00478 0.03439 63 2PX -0.00011 0.00000 -0.00024 0.00024 0.00010 64 2PY -0.00001 -0.00004 0.00004 -0.00019 -0.00007 65 2PZ 0.00000 -0.00005 0.00002 0.00000 0.00000 66 3S 0.00038 0.00280 0.00230 -0.00349 -0.00820 67 3PX 0.00013 0.00131 0.00160 -0.00236 -0.00130 68 3PY -0.00035 0.00148 -0.00024 0.00019 0.00070 69 3PZ 0.00001 -0.00014 -0.00018 0.00017 0.00010 70 4XX 0.00000 -0.00005 -0.00128 0.00115 -0.00650 71 4YY 0.00002 -0.00002 -0.00133 0.00116 -0.00680 72 4ZZ -0.00010 -0.00005 -0.00128 0.00110 -0.00676 73 4XY -0.00004 0.00001 0.00007 -0.00001 -0.00007 74 4XZ -0.00001 0.00002 0.00000 0.00001 -0.00004 75 4YZ -0.00001 0.00001 0.00000 -0.00001 0.00002 76 6 C 1S 0.00049 0.00100 0.11700 0.10496 0.69198 77 2S -0.00012 0.00018 0.00532 0.00483 0.03439 78 2PX -0.00011 0.00000 -0.00024 -0.00024 0.00010 79 2PY 0.00001 -0.00004 -0.00004 -0.00019 0.00007 80 2PZ 0.00000 -0.00005 -0.00002 0.00000 0.00000 81 3S 0.00038 -0.00280 0.00226 0.00351 -0.00820 82 3PX 0.00013 -0.00131 0.00157 0.00238 -0.00130 83 3PY 0.00035 0.00148 0.00024 0.00019 -0.00070 84 3PZ -0.00001 -0.00014 0.00018 0.00017 -0.00010 85 4XX 0.00000 0.00005 -0.00127 -0.00117 -0.00650 86 4YY 0.00002 0.00002 -0.00132 -0.00118 -0.00680 87 4ZZ -0.00010 0.00005 -0.00127 -0.00112 -0.00676 88 4XY 0.00004 0.00001 -0.00007 -0.00001 0.00007 89 4XZ 0.00001 0.00002 0.00000 0.00001 0.00004 90 4YZ -0.00001 -0.00001 0.00000 0.00001 0.00002 91 7 H 1S -0.00008 -0.00004 -0.00029 -0.00029 0.00003 92 2S 0.00035 0.00029 0.00106 0.00098 0.00009 93 8 H 1S -0.00006 0.00018 -0.00001 -0.00010 0.00002 94 2S 0.00177 0.00206 0.00039 -0.00011 0.00007 95 9 H 1S -0.00007 -0.00025 -0.00020 0.00011 0.00001 96 2S 0.00205 -0.00191 0.00016 -0.00052 -0.00008 97 10 H 1S -0.00008 0.00004 -0.00029 0.00029 0.00003 98 2S 0.00035 -0.00029 0.00107 -0.00097 0.00009 99 11 H 1S -0.00003 0.00007 -0.00006 0.00001 -0.00032 100 2S 0.00011 0.00040 0.00053 -0.00052 0.00115 101 12 H 1S -0.00003 -0.00007 -0.00006 -0.00001 -0.00032 102 2S 0.00011 -0.00040 0.00053 0.00052 0.00115 103 13 H 1S -0.00006 -0.00018 -0.00001 0.00010 0.00002 104 2S 0.00177 -0.00206 0.00039 0.00011 0.00007 105 14 H 1S -0.00007 0.00025 -0.00020 -0.00011 0.00001 106 2S 0.00205 0.00191 0.00016 0.00052 -0.00008 6 7 8 9 10 O O O O O Eigenvalues -- -10.17787 -0.83033 -0.73572 -0.73537 -0.61221 1 1 C 1S 0.10470 -0.09345 0.01371 -0.12703 0.01629 2 2S 0.00569 0.17796 -0.02666 0.24752 -0.03184 3 2PX -0.00014 -0.00901 0.11129 -0.01550 0.17695 4 2PY -0.00015 -0.05393 0.01227 -0.01929 0.00991 5 2PZ -0.00001 0.00479 0.00837 0.00446 0.02484 6 3S -0.00857 0.11453 -0.02388 0.19632 -0.04511 7 3PX 0.00106 0.00190 0.01988 0.00160 0.04358 8 3PY 0.00328 -0.00372 0.00462 0.00224 0.00772 9 3PZ -0.00016 0.00039 0.00141 0.00040 0.00630 10 4XX -0.00067 0.00322 0.00218 0.00281 0.00229 11 4YY -0.00078 0.00207 -0.00012 0.00072 -0.00003 12 4ZZ -0.00089 -0.00995 0.00166 -0.01210 0.00186 13 4XY 0.00005 0.00092 -0.00963 0.00153 -0.00825 14 4XZ 0.00003 0.00143 0.00122 0.00184 0.00177 15 4YZ -0.00001 -0.00130 -0.00062 -0.00177 -0.00138 16 2 C 1S -0.00159 -0.08891 -0.11037 -0.06493 -0.09969 17 2S -0.00028 0.16585 0.21368 0.12519 0.20104 18 2PX -0.00004 -0.03812 0.02305 -0.04491 0.01753 19 2PY 0.00000 -0.01953 -0.03976 0.06589 0.09942 20 2PZ 0.00002 -0.01078 -0.00825 -0.00042 0.02961 21 3S 0.00343 0.13042 0.18390 0.10933 0.19907 22 3PX -0.00111 -0.00740 0.01053 -0.00691 0.01096 23 3PY -0.00059 -0.00399 -0.00529 0.01485 0.03772 24 3PZ -0.00049 0.00117 -0.00155 0.00203 0.01321 25 4XX -0.00009 0.00180 -0.00533 0.00610 -0.00042 26 4YY -0.00005 0.00131 0.00352 -0.00675 -0.01030 27 4ZZ -0.00004 -0.00319 0.00002 -0.00075 0.00399 28 4XY 0.00001 -0.00046 0.00175 -0.00408 0.00252 29 4XZ 0.00002 0.00094 -0.00126 0.00099 -0.00146 30 4YZ 0.00004 0.00087 0.00149 -0.00243 -0.00407 31 3 C 1S 0.00159 -0.08891 -0.11036 0.06495 0.09969 32 2S 0.00028 0.16585 0.21366 -0.12522 -0.20104 33 2PX 0.00004 -0.03812 0.02306 0.04490 -0.01753 34 2PY 0.00000 0.01953 0.03977 0.06589 0.09942 35 2PZ 0.00002 0.01078 0.00825 -0.00042 0.02961 36 3S -0.00343 0.13042 0.18389 -0.10936 -0.19907 37 3PX 0.00111 -0.00740 0.01053 0.00690 -0.01096 38 3PY -0.00059 0.00399 0.00530 0.01485 0.03772 39 3PZ -0.00049 -0.00117 0.00155 0.00203 0.01321 40 4XX 0.00009 0.00180 -0.00533 -0.00610 0.00042 41 4YY 0.00005 0.00131 0.00352 0.00675 0.01030 42 4ZZ 0.00004 -0.00319 0.00002 0.00075 -0.00399 43 4XY 0.00001 0.00046 -0.00175 -0.00408 0.00252 44 4XZ 0.00002 -0.00094 0.00126 0.00099 -0.00146 45 4YZ -0.00004 0.00087 0.00149 0.00243 0.00407 46 4 C 1S -0.10470 -0.09345 0.01373 0.12703 -0.01629 47 2S -0.00569 0.17796 -0.02670 -0.24752 0.03184 48 2PX 0.00014 -0.00901 0.11130 0.01548 -0.17695 49 2PY -0.00015 0.05393 -0.01227 -0.01929 0.00991 50 2PZ -0.00001 -0.00479 -0.00837 0.00446 0.02484 51 3S 0.00857 0.11453 -0.02391 -0.19632 0.04511 52 3PX -0.00106 0.00190 0.01988 -0.00160 -0.04358 53 3PY 0.00328 0.00372 -0.00462 0.00224 0.00772 54 3PZ -0.00016 -0.00039 -0.00141 0.00040 0.00630 55 4XX 0.00067 0.00322 0.00218 -0.00281 -0.00229 56 4YY 0.00078 0.00207 -0.00012 -0.00072 0.00003 57 4ZZ 0.00089 -0.00995 0.00166 0.01209 -0.00186 58 4XY 0.00005 -0.00092 0.00963 0.00153 -0.00825 59 4XZ 0.00003 -0.00143 -0.00122 0.00184 0.00177 60 4YZ 0.00001 -0.00130 -0.00062 0.00177 0.00138 61 5 C 1S 0.69435 -0.09458 0.10666 0.07111 -0.08167 62 2S 0.03508 0.18048 -0.20840 -0.14123 0.16626 63 2PX 0.00019 0.05321 0.00147 -0.06320 0.01276 64 2PY 0.00030 0.02130 -0.04047 0.08254 -0.10011 65 2PZ -0.00003 -0.00607 0.00474 -0.00072 0.01324 66 3S -0.01776 0.11776 -0.15103 -0.09257 0.12215 67 3PX -0.00407 0.00427 0.01017 0.01017 -0.02883 68 3PY -0.00310 0.00420 -0.00770 0.01913 -0.02990 69 3PZ 0.00057 -0.00032 0.00006 -0.00161 0.00663 70 4XX -0.00622 0.00286 0.00107 -0.00650 0.00382 71 4YY -0.00607 0.00287 -0.00517 0.00716 -0.00766 72 4ZZ -0.00650 -0.01027 0.01055 0.00639 -0.00662 73 4XY -0.00016 -0.00053 -0.00090 0.00511 0.00013 74 4XZ 0.00000 -0.00116 0.00116 0.00107 -0.00079 75 4YZ -0.00006 -0.00143 0.00213 -0.00023 0.00007 76 6 C 1S -0.69435 -0.09458 0.10665 -0.07113 0.08167 77 2S -0.03508 0.18048 -0.20838 0.14126 -0.16626 78 2PX -0.00019 0.05321 0.00148 0.06320 -0.01276 79 2PY 0.00030 -0.02130 0.04048 0.08253 -0.10011 80 2PZ -0.00003 0.00607 -0.00474 -0.00072 0.01324 81 3S 0.01776 0.11776 -0.15102 0.09259 -0.12215 82 3PX 0.00407 0.00427 0.01017 -0.01017 0.02883 83 3PY -0.00310 -0.00420 0.00770 0.01913 -0.02990 84 3PZ 0.00057 0.00032 -0.00006 -0.00161 0.00663 85 4XX 0.00622 0.00286 0.00108 0.00650 -0.00382 86 4YY 0.00607 0.00287 -0.00517 -0.00716 0.00766 87 4ZZ 0.00650 -0.01027 0.01054 -0.00639 0.00662 88 4XY -0.00016 0.00053 0.00090 0.00511 0.00013 89 4XZ 0.00000 0.00116 -0.00116 0.00108 -0.00079 90 4YZ 0.00006 -0.00143 0.00213 0.00023 -0.00007 91 7 H 1S -0.00007 0.03730 -0.00381 0.07613 -0.00677 92 2S -0.00029 0.00380 -0.00142 0.01651 -0.00275 93 8 H 1S -0.00008 0.03979 0.07055 0.04055 0.09369 94 2S -0.00012 0.00520 0.01518 0.00874 0.03607 95 9 H 1S 0.00010 0.04226 0.06652 -0.03890 -0.09245 96 2S -0.00014 0.00201 0.01522 -0.00591 -0.03349 97 10 H 1S 0.00007 0.03730 -0.00383 -0.07613 0.00677 98 2S 0.00029 0.00380 -0.00142 -0.01651 0.00275 99 11 H 1S -0.00031 0.03718 -0.06378 -0.03934 0.07810 100 2S 0.00038 0.00395 -0.01384 -0.00178 0.02240 101 12 H 1S 0.00031 0.03718 -0.06377 0.03935 -0.07810 102 2S -0.00038 0.00395 -0.01384 0.00178 -0.02240 103 13 H 1S 0.00008 0.03979 0.07055 -0.04056 -0.09369 104 2S 0.00012 0.00520 0.01518 -0.00874 -0.03607 105 14 H 1S -0.00010 0.04226 0.06653 0.03889 0.09245 106 2S 0.00014 0.00201 0.01522 0.00591 0.03349 11 12 13 14 15 O O O O O Eigenvalues -- -0.58446 -0.50003 -0.47833 -0.44086 -0.41873 1 1 C 1S -0.10292 -0.00688 0.05631 -0.03376 -0.00098 2 2S 0.21024 0.01446 -0.11777 0.06940 0.00219 3 2PX 0.00105 0.00916 -0.07470 -0.02568 0.27578 4 2PY 0.07193 0.21195 -0.11413 0.02898 0.02925 5 2PZ -0.00557 -0.01759 0.04629 0.07937 0.04496 6 3S 0.17035 0.03057 -0.11272 0.10030 0.02271 7 3PX 0.01069 -0.00296 -0.03219 -0.00654 0.08240 8 3PY 0.04304 0.07097 -0.05183 0.00771 -0.00393 9 3PZ -0.00323 -0.00528 0.02095 0.03988 0.01918 10 4XX -0.00756 0.00271 0.01118 -0.00917 -0.00184 11 4YY 0.00439 0.00176 -0.01041 0.00484 0.00390 12 4ZZ -0.00847 0.00017 0.00537 -0.00095 0.00010 13 4XY 0.00032 -0.00083 0.00115 0.00101 -0.00536 14 4XZ 0.00038 0.00032 0.00338 0.00302 0.00175 15 4YZ -0.00153 -0.00080 -0.00041 -0.00484 -0.00176 16 2 C 1S 0.04042 -0.00302 -0.04343 0.02258 -0.00070 17 2S -0.08260 0.00619 0.08761 -0.04654 0.00316 18 2PX -0.10328 0.12510 0.07740 -0.09895 -0.19088 19 2PY 0.08685 0.08657 -0.00642 -0.07722 0.14979 20 2PZ -0.00358 0.00629 0.16416 0.23606 0.02645 21 3S -0.07790 0.01169 0.11524 -0.06515 0.01012 22 3PX -0.04004 0.05301 0.03577 -0.03747 -0.07959 23 3PY 0.02383 0.04006 -0.00486 -0.04027 0.07388 24 3PZ -0.00004 -0.00429 0.06909 0.10590 0.00647 25 4XX 0.00747 -0.00258 -0.00410 -0.00347 0.00128 26 4YY -0.00147 0.00202 -0.00766 0.00315 -0.00131 27 4ZZ -0.00304 0.00466 0.00845 0.00310 -0.00161 28 4XY -0.00580 -0.00249 0.00753 -0.01000 -0.00378 29 4XZ 0.00290 -0.00366 0.00087 0.00737 0.00350 30 4YZ -0.00229 -0.00311 -0.00147 0.00161 -0.00113 31 3 C 1S 0.04042 -0.00302 0.04343 -0.02258 -0.00070 32 2S -0.08260 0.00619 -0.08761 0.04654 0.00316 33 2PX -0.10328 0.12510 -0.07740 0.09895 -0.19088 34 2PY -0.08685 -0.08657 -0.00642 -0.07722 -0.14979 35 2PZ 0.00358 -0.00629 0.16416 0.23606 -0.02645 36 3S -0.07790 0.01169 -0.11524 0.06515 0.01012 37 3PX -0.04004 0.05301 -0.03577 0.03747 -0.07959 38 3PY -0.02383 -0.04006 -0.00486 -0.04027 -0.07388 39 3PZ 0.00004 0.00429 0.06909 0.10590 -0.00647 40 4XX 0.00747 -0.00258 0.00410 0.00347 0.00128 41 4YY -0.00147 0.00202 0.00766 -0.00315 -0.00131 42 4ZZ -0.00304 0.00466 -0.00845 -0.00310 -0.00161 43 4XY 0.00580 0.00249 0.00753 -0.01000 0.00378 44 4XZ -0.00290 0.00366 0.00087 0.00737 -0.00350 45 4YZ -0.00229 -0.00311 0.00147 -0.00161 -0.00113 46 4 C 1S -0.10292 -0.00688 -0.05631 0.03376 -0.00098 47 2S 0.21024 0.01446 0.11777 -0.06940 0.00219 48 2PX 0.00104 0.00916 0.07470 0.02568 0.27578 49 2PY -0.07193 -0.21195 -0.11413 0.02898 -0.02925 50 2PZ 0.00557 0.01759 0.04629 0.07937 -0.04496 51 3S 0.17035 0.03057 0.11272 -0.10030 0.02271 52 3PX 0.01069 -0.00296 0.03219 0.00654 0.08240 53 3PY -0.04304 -0.07097 -0.05184 0.00771 0.00393 54 3PZ 0.00323 0.00528 0.02095 0.03988 -0.01918 55 4XX -0.00756 0.00271 -0.01118 0.00917 -0.00184 56 4YY 0.00439 0.00176 0.01041 -0.00484 0.00390 57 4ZZ -0.00847 0.00017 -0.00537 0.00095 0.00010 58 4XY -0.00032 0.00083 0.00115 0.00101 0.00536 59 4XZ -0.00038 -0.00032 0.00338 0.00302 -0.00175 60 4YZ -0.00153 -0.00080 0.00041 0.00484 -0.00176 61 5 C 1S 0.05625 -0.00478 0.06180 -0.02903 0.00819 62 2S -0.11642 0.01024 -0.12992 0.05754 -0.01419 63 2PX 0.13641 -0.20003 0.08284 -0.10277 -0.15393 64 2PY -0.13946 -0.10373 0.06511 -0.02289 0.22435 65 2PZ 0.00524 0.02178 0.00184 0.06826 -0.02152 66 3S -0.09320 0.01650 -0.11752 0.09076 -0.02049 67 3PX 0.05174 -0.06984 0.05227 -0.01962 -0.05796 68 3PY -0.03491 -0.03246 0.02400 -0.00311 0.08182 69 3PZ -0.00016 0.00618 0.00156 0.03027 -0.00838 70 4XX 0.00311 0.00260 -0.00506 0.00385 -0.00088 71 4YY -0.00407 0.00195 0.00928 -0.00363 0.00341 72 4ZZ 0.00442 0.00021 0.00407 -0.00303 0.00086 73 4XY -0.00665 -0.00155 -0.00956 0.00952 0.00234 74 4XZ 0.00087 -0.00043 0.00381 0.00150 -0.00069 75 4YZ 0.00218 -0.00088 0.00014 0.00047 -0.00056 76 6 C 1S 0.05625 -0.00478 -0.06180 0.02903 0.00819 77 2S -0.11642 0.01024 0.12992 -0.05754 -0.01419 78 2PX 0.13641 -0.20003 -0.08284 0.10277 -0.15393 79 2PY 0.13946 0.10373 0.06511 -0.02289 -0.22435 80 2PZ -0.00524 -0.02178 0.00184 0.06826 0.02152 81 3S -0.09320 0.01650 0.11752 -0.09076 -0.02049 82 3PX 0.05174 -0.06984 -0.05227 0.01962 -0.05796 83 3PY 0.03491 0.03246 0.02401 -0.00311 -0.08182 84 3PZ 0.00016 -0.00618 0.00156 0.03027 0.00838 85 4XX 0.00311 0.00260 0.00506 -0.00385 -0.00088 86 4YY -0.00407 0.00195 -0.00928 0.00363 0.00341 87 4ZZ 0.00442 0.00021 -0.00407 0.00303 0.00086 88 4XY 0.00665 0.00155 -0.00956 0.00952 -0.00234 89 4XZ -0.00087 0.00043 0.00381 0.00150 0.00069 90 4YZ 0.00218 -0.00088 -0.00014 -0.00047 -0.00056 91 7 H 1S 0.11706 0.11691 -0.12366 0.04842 0.02362 92 2S 0.04750 0.07724 -0.07640 0.03152 0.02468 93 8 H 1S -0.04622 0.07038 0.02228 -0.15803 -0.05054 94 2S -0.01849 0.04360 0.00618 -0.11779 -0.04546 95 9 H 1S -0.03992 0.02707 -0.13592 -0.09468 -0.00227 96 2S -0.01878 0.02248 -0.08616 -0.07736 -0.00278 97 10 H 1S 0.11706 0.11691 0.12366 -0.04842 0.02362 98 2S 0.04750 0.07724 0.07640 -0.03152 0.02468 99 11 H 1S -0.07336 0.12194 -0.11815 0.09699 0.01402 100 2S -0.03079 0.08152 -0.06836 0.07616 0.01349 101 12 H 1S -0.07336 0.12194 0.11815 -0.09699 0.01402 102 2S -0.03079 0.08152 0.06836 -0.07616 0.01349 103 13 H 1S -0.04622 0.07038 -0.02228 0.15803 -0.05054 104 2S -0.01849 0.04360 -0.00618 0.11779 -0.04546 105 14 H 1S -0.03992 0.02707 0.13592 0.09468 -0.00227 106 2S -0.01878 0.02248 0.08616 0.07736 -0.00278 16 17 18 19 20 O O O O O Eigenvalues -- -0.40869 -0.38387 -0.36358 -0.32908 -0.31183 1 1 C 1S 0.02113 -0.00124 0.00390 -0.00531 -0.00931 2 2S -0.04780 0.00472 -0.00932 0.01810 0.02734 3 2PX 0.03431 0.03268 -0.06463 0.26654 0.03800 4 2PY 0.30037 -0.02750 -0.02064 -0.06324 -0.20576 5 2PZ -0.01759 0.00173 0.11766 0.04798 0.01079 6 3S -0.07869 0.00425 -0.01243 -0.03014 -0.00056 7 3PX 0.02017 -0.02849 -0.03445 0.10858 0.01868 8 3PY 0.09502 -0.00045 -0.00200 0.01596 -0.05626 9 3PZ -0.00364 -0.00376 0.06755 0.02101 -0.00588 10 4XX -0.00430 0.00115 0.00125 0.00317 0.01549 11 4YY 0.01203 -0.00234 -0.00607 -0.00389 -0.02168 12 4ZZ 0.00108 0.00009 0.00364 0.00056 0.00006 13 4XY -0.00182 -0.01247 0.00205 -0.01039 -0.00136 14 4XZ 0.00102 0.00143 0.00581 0.00237 0.00102 15 4YZ -0.00173 -0.00007 -0.00225 -0.00095 0.00246 16 2 C 1S 0.01281 -0.02252 0.00439 -0.00729 0.00134 17 2S -0.02543 0.04933 -0.01296 0.01824 -0.00654 18 2PX 0.09399 -0.18625 -0.00219 -0.26256 -0.04396 19 2PY -0.00659 -0.22333 0.08093 0.02283 0.27375 20 2PZ 0.07416 -0.00710 0.30047 -0.01801 -0.06248 21 3S -0.06164 0.09346 -0.00372 0.05501 0.01394 22 3PX 0.03817 -0.09486 -0.00386 -0.14073 -0.03347 23 3PY 0.02078 -0.08615 0.04049 0.00264 0.13399 24 3PZ 0.04152 -0.01237 0.14059 -0.01691 -0.02382 25 4XX -0.00849 -0.00670 -0.00372 0.00113 0.01256 26 4YY 0.00666 0.00520 -0.01136 0.00032 -0.00756 27 4ZZ 0.00377 -0.00489 0.01869 -0.00636 -0.00319 28 4XY 0.00232 -0.00232 -0.00223 -0.01778 0.00409 29 4XZ 0.00003 0.00592 0.00523 0.00393 -0.00285 30 4YZ -0.00160 0.00689 0.01214 0.00216 -0.00877 31 3 C 1S -0.01281 -0.02252 0.00439 0.00729 0.00134 32 2S 0.02543 0.04933 -0.01296 -0.01824 -0.00654 33 2PX -0.09399 -0.18625 -0.00219 0.26256 -0.04396 34 2PY -0.00659 0.22333 -0.08093 0.02282 -0.27375 35 2PZ 0.07416 0.00710 -0.30047 -0.01801 0.06248 36 3S 0.06164 0.09346 -0.00372 -0.05501 0.01394 37 3PX -0.03817 -0.09486 -0.00386 0.14073 -0.03347 38 3PY 0.02078 0.08615 -0.04049 0.00263 -0.13399 39 3PZ 0.04152 0.01237 -0.14059 -0.01691 0.02382 40 4XX 0.00849 -0.00670 -0.00372 -0.00113 0.01256 41 4YY -0.00666 0.00520 -0.01136 -0.00032 -0.00756 42 4ZZ -0.00377 -0.00489 0.01869 0.00636 -0.00319 43 4XY 0.00232 0.00232 0.00223 -0.01778 -0.00409 44 4XZ 0.00003 -0.00592 -0.00523 0.00393 0.00285 45 4YZ 0.00160 0.00689 0.01214 -0.00216 -0.00877 46 4 C 1S -0.02113 -0.00124 0.00390 0.00531 -0.00931 47 2S 0.04780 0.00472 -0.00932 -0.01810 0.02734 48 2PX -0.03431 0.03268 -0.06463 -0.26655 0.03800 49 2PY 0.30037 0.02750 0.02064 -0.06324 0.20576 50 2PZ -0.01759 -0.00173 -0.11766 0.04798 -0.01078 51 3S 0.07869 0.00425 -0.01243 0.03014 -0.00056 52 3PX -0.02016 -0.02849 -0.03445 -0.10858 0.01868 53 3PY 0.09502 0.00045 0.00200 0.01596 0.05626 54 3PZ -0.00364 0.00376 -0.06755 0.02101 0.00588 55 4XX 0.00430 0.00115 0.00125 -0.00317 0.01549 56 4YY -0.01203 -0.00234 -0.00607 0.00389 -0.02168 57 4ZZ -0.00108 0.00009 0.00364 -0.00056 0.00006 58 4XY -0.00183 0.01247 -0.00205 -0.01039 0.00136 59 4XZ 0.00102 -0.00143 -0.00581 0.00237 -0.00102 60 4YZ 0.00173 -0.00007 -0.00225 0.00095 0.00246 61 5 C 1S -0.01348 0.02162 -0.00204 0.00035 0.00431 62 2S 0.03112 -0.04991 0.00332 0.00908 -0.01375 63 2PX 0.20790 -0.14583 0.02251 0.19543 -0.00538 64 2PY 0.00824 -0.20593 -0.07265 -0.03027 -0.22072 65 2PZ -0.02940 0.03373 -0.03746 -0.01511 0.03189 66 3S 0.03097 -0.08650 -0.00117 -0.08752 -0.01204 67 3PX 0.02972 -0.05255 0.00483 0.01323 0.01193 68 3PY 0.03604 -0.05495 -0.02595 -0.04435 -0.08372 69 3PZ -0.01270 0.01046 -0.01595 0.00058 0.00931 70 4XX 0.00230 0.01320 0.00080 -0.01044 0.01367 71 4YY -0.00920 -0.00752 -0.00135 0.00336 -0.01155 72 4ZZ -0.00028 0.00080 0.00026 0.00131 -0.00030 73 4XY -0.01084 0.00269 -0.00003 -0.01544 0.00449 74 4XZ 0.00125 -0.00123 -0.00354 0.00400 -0.00138 75 4YZ 0.00048 0.00022 0.00362 0.00007 0.00043 76 6 C 1S 0.01348 0.02162 -0.00204 -0.00035 0.00431 77 2S -0.03112 -0.04991 0.00332 -0.00908 -0.01375 78 2PX -0.20790 -0.14583 0.02251 -0.19543 -0.00538 79 2PY 0.00824 0.20593 0.07265 -0.03027 0.22072 80 2PZ -0.02940 -0.03373 0.03746 -0.01511 -0.03189 81 3S -0.03097 -0.08650 -0.00117 0.08752 -0.01204 82 3PX -0.02972 -0.05255 0.00483 -0.01323 0.01193 83 3PY 0.03604 0.05495 0.02595 -0.04435 0.08372 84 3PZ -0.01270 -0.01046 0.01595 0.00058 -0.00931 85 4XX -0.00230 0.01320 0.00080 0.01044 0.01367 86 4YY 0.00920 -0.00752 -0.00135 -0.00336 -0.01155 87 4ZZ 0.00028 0.00080 0.00026 -0.00131 -0.00030 88 4XY -0.01084 -0.00269 0.00003 -0.01544 -0.00449 89 4XZ 0.00125 0.00123 0.00354 0.00400 0.00138 90 4YZ -0.00048 0.00022 0.00362 -0.00007 0.00043 91 7 H 1S 0.16727 -0.01983 -0.03221 -0.03993 -0.15681 92 2S 0.15894 -0.02605 -0.03348 -0.05852 -0.18248 93 8 H 1S 0.00405 -0.13320 -0.08653 -0.12132 0.09863 94 2S 0.00746 -0.12941 -0.08134 -0.12546 0.10698 95 9 H 1S -0.04547 -0.02497 0.20188 0.04788 -0.03584 96 2S -0.03893 -0.02590 0.18872 0.04519 -0.04276 97 10 H 1S -0.16727 -0.01983 -0.03221 0.03993 -0.15681 98 2S -0.15894 -0.02605 -0.03348 0.05852 -0.18248 99 11 H 1S -0.10520 0.12729 0.00761 -0.13072 0.08462 100 2S -0.10402 0.13140 0.00478 -0.15867 0.10174 101 12 H 1S 0.10520 0.12729 0.00761 0.13072 0.08462 102 2S 0.10402 0.13140 0.00478 0.15867 0.10174 103 13 H 1S -0.00405 -0.13320 -0.08654 0.12132 0.09863 104 2S -0.00746 -0.12941 -0.08134 0.12546 0.10698 105 14 H 1S 0.04547 -0.02497 0.20188 -0.04788 -0.03584 106 2S 0.03893 -0.02590 0.18872 -0.04519 -0.04276 21 22 23 24 25 O O V V V Eigenvalues -- -0.30071 -0.20325 -0.01722 0.08837 0.09756 1 1 C 1S 0.00682 -0.00350 -0.00049 -0.01023 0.03231 2 2S -0.01145 0.00881 0.00564 0.04098 -0.06542 3 2PX -0.01681 -0.02922 -0.04609 -0.00138 -0.00443 4 2PY 0.03468 0.02603 0.03158 0.06975 -0.08211 5 2PZ 0.20092 0.31546 0.33911 0.13744 0.17181 6 3S -0.06384 0.01927 -0.02117 0.06358 -0.38239 7 3PX -0.01765 -0.02002 -0.08990 -0.07178 -0.01695 8 3PY 0.03807 0.01530 0.04578 0.13546 -0.25373 9 3PZ 0.12617 0.24914 0.41710 0.22072 0.26188 10 4XX 0.00272 0.00234 -0.00068 0.00715 -0.01168 11 4YY -0.00123 -0.00007 0.00045 -0.00123 0.01542 12 4ZZ -0.00027 -0.00261 -0.00001 -0.00190 0.00134 13 4XY 0.00035 -0.00173 0.00239 0.00229 0.00179 14 4XZ -0.01256 -0.01214 0.00957 0.01735 0.01130 15 4YZ -0.00651 -0.00319 0.00769 0.00731 0.00480 16 2 C 1S 0.00396 -0.00742 0.00941 -0.06264 0.02936 17 2S -0.01401 0.01956 -0.01568 0.08341 -0.04097 18 2PX 0.02293 0.00351 -0.00397 0.09286 -0.05349 19 2PY 0.02529 -0.04039 0.03623 0.04271 -0.05725 20 2PZ -0.08197 -0.09366 -0.00196 0.04137 0.02544 21 3S 0.01238 0.03421 -0.08644 0.94489 -0.38593 22 3PX -0.03159 0.02036 -0.06769 0.23618 -0.10158 23 3PY 0.00197 -0.01883 0.08741 0.20452 -0.10089 24 3PZ -0.03967 -0.04928 0.02729 0.21981 0.12792 25 4XX 0.00323 0.00522 0.00557 -0.00274 0.01111 26 4YY 0.00164 0.00609 0.00492 0.00338 0.00113 27 4ZZ -0.00557 -0.01237 -0.00881 -0.01532 -0.00453 28 4XY 0.00259 -0.00141 0.00050 -0.00785 0.00816 29 4XZ -0.01076 -0.01317 -0.01895 -0.00801 -0.00895 30 4YZ 0.00187 0.00099 0.00660 0.00847 0.00466 31 3 C 1S -0.00396 -0.00742 -0.00941 -0.06264 0.02936 32 2S 0.01401 0.01956 0.01568 0.08341 -0.04097 33 2PX -0.02293 0.00351 0.00397 0.09286 -0.05349 34 2PY 0.02529 0.04039 0.03623 -0.04271 0.05725 35 2PZ -0.08197 0.09366 -0.00196 -0.04137 -0.02544 36 3S -0.01238 0.03421 0.08644 0.94489 -0.38593 37 3PX 0.03159 0.02036 0.06769 0.23618 -0.10158 38 3PY 0.00197 0.01883 0.08741 -0.20452 0.10089 39 3PZ -0.03967 0.04928 0.02729 -0.21981 -0.12792 40 4XX -0.00323 0.00522 -0.00557 -0.00274 0.01111 41 4YY -0.00164 0.00609 -0.00492 0.00338 0.00113 42 4ZZ 0.00557 -0.01237 0.00881 -0.01532 -0.00453 43 4XY 0.00259 0.00141 0.00050 0.00785 -0.00816 44 4XZ -0.01076 0.01317 -0.01895 0.00801 0.00895 45 4YZ -0.00187 0.00099 -0.00660 0.00847 0.00466 46 4 C 1S -0.00682 -0.00350 0.00049 -0.01023 0.03231 47 2S 0.01145 0.00881 -0.00564 0.04098 -0.06542 48 2PX 0.01681 -0.02922 0.04609 -0.00138 -0.00443 49 2PY 0.03468 -0.02603 0.03158 -0.06975 0.08211 50 2PZ 0.20092 -0.31546 0.33911 -0.13744 -0.17181 51 3S 0.06384 0.01927 0.02117 0.06358 -0.38239 52 3PX 0.01765 -0.02002 0.08990 -0.07178 -0.01695 53 3PY 0.03807 -0.01530 0.04578 -0.13546 0.25373 54 3PZ 0.12617 -0.24914 0.41710 -0.22073 -0.26188 55 4XX -0.00272 0.00234 0.00068 0.00715 -0.01168 56 4YY 0.00123 -0.00007 -0.00045 -0.00123 0.01542 57 4ZZ 0.00027 -0.00261 0.00001 -0.00190 0.00134 58 4XY 0.00035 0.00173 0.00239 -0.00229 -0.00179 59 4XZ -0.01256 0.01214 0.00957 -0.01735 -0.01130 60 4YZ 0.00651 -0.00319 -0.00769 0.00731 0.00480 61 5 C 1S 0.00229 0.00044 0.00166 -0.01729 0.03307 62 2S -0.00323 -0.00071 -0.00632 0.04273 -0.06119 63 2PX 0.04361 -0.01860 -0.03084 0.00190 0.12146 64 2PY 0.03888 -0.02864 -0.02202 0.01286 0.07172 65 2PZ 0.31576 -0.24246 -0.23615 0.25691 0.21026 66 3S -0.02778 -0.00526 -0.00082 0.16321 -0.45145 67 3PX 0.00776 -0.01771 -0.01640 -0.02476 0.26023 68 3PY 0.02122 -0.02115 -0.06388 0.00971 0.13495 69 3PZ 0.20480 -0.18959 -0.29514 0.41698 0.31258 70 4XX 0.00094 -0.00184 0.00266 -0.00571 0.00636 71 4YY 0.00103 0.00284 -0.00429 0.00248 -0.00583 72 4ZZ -0.00187 -0.00129 0.00130 0.00302 0.00364 73 4XY -0.00216 -0.00160 0.00308 -0.00280 0.01441 74 4XZ 0.00766 -0.01021 0.01773 -0.00690 -0.00990 75 4YZ 0.00618 0.01579 -0.01937 -0.00979 -0.00680 76 6 C 1S -0.00229 0.00044 -0.00166 -0.01729 0.03307 77 2S 0.00323 -0.00071 0.00632 0.04273 -0.06119 78 2PX -0.04361 -0.01859 0.03084 0.00190 0.12146 79 2PY 0.03888 0.02864 -0.02202 -0.01286 -0.07172 80 2PZ 0.31576 0.24246 -0.23615 -0.25691 -0.21026 81 3S 0.02778 -0.00526 0.00082 0.16321 -0.45145 82 3PX -0.00776 -0.01771 0.01640 -0.02476 0.26023 83 3PY 0.02122 0.02115 -0.06388 -0.00971 -0.13495 84 3PZ 0.20480 0.18959 -0.29514 -0.41698 -0.31258 85 4XX -0.00094 -0.00184 -0.00266 -0.00571 0.00636 86 4YY -0.00103 0.00284 0.00429 0.00248 -0.00583 87 4ZZ 0.00187 -0.00129 -0.00130 0.00302 0.00364 88 4XY -0.00216 0.00160 0.00308 0.00280 -0.01441 89 4XZ 0.00766 0.01021 0.01773 0.00690 0.00990 90 4YZ -0.00618 0.01579 0.01937 -0.00979 -0.00680 91 7 H 1S 0.00212 -0.00042 -0.00487 -0.00947 0.04629 92 2S 0.00159 0.00101 -0.00749 -0.24776 0.62356 93 8 H 1S 0.05482 0.04794 0.05144 -0.00922 0.05133 94 2S 0.08080 0.04685 0.15305 -0.56546 0.50850 95 9 H 1S 0.06400 -0.09667 0.06867 -0.05879 -0.04042 96 2S 0.05798 -0.15061 0.14982 -0.74481 -0.00570 97 10 H 1S -0.00212 -0.00042 0.00487 -0.00947 0.04629 98 2S -0.00159 0.00101 0.00749 -0.24776 0.62356 99 11 H 1S -0.01567 -0.00609 0.00996 -0.01343 0.05846 100 2S -0.02076 -0.00746 0.01887 -0.21580 0.65890 101 12 H 1S 0.01567 -0.00609 -0.00996 -0.01343 0.05846 102 2S 0.02076 -0.00746 -0.01887 -0.21580 0.65890 103 13 H 1S -0.05483 0.04794 -0.05144 -0.00922 0.05133 104 2S -0.08080 0.04685 -0.15305 -0.56546 0.50850 105 14 H 1S -0.06400 -0.09667 -0.06867 -0.05879 -0.04042 106 2S -0.05798 -0.15061 -0.14982 -0.74481 -0.00570 26 27 28 29 30 V V V V V Eigenvalues -- 0.13412 0.13700 0.14997 0.16856 0.17485 1 1 C 1S 0.02008 0.00877 -0.03008 -0.09031 0.01790 2 2S -0.00940 0.01471 0.06434 0.12045 -0.00181 3 2PX 0.01656 0.02258 -0.00571 0.07887 -0.06203 4 2PY -0.14494 -0.08085 0.17049 0.09455 -0.07932 5 2PZ -0.03082 -0.11511 -0.02412 0.04468 0.04553 6 3S -0.55685 -0.22287 0.45178 1.51676 -0.50749 7 3PX 0.06314 -0.20092 -0.09372 0.15596 -0.38700 8 3PY -0.29623 -0.14295 0.57635 0.40847 -0.11862 9 3PZ -0.15471 -0.22174 -0.17809 0.09409 0.08568 10 4XX -0.00755 0.00145 0.00578 -0.01294 0.00001 11 4YY 0.00648 0.00935 -0.00406 -0.00042 0.00644 12 4ZZ 0.00337 -0.00217 -0.00361 -0.00240 -0.00157 13 4XY 0.00192 0.00785 -0.00298 0.00561 -0.01244 14 4XZ 0.00327 -0.00709 0.00490 0.00008 -0.00203 15 4YZ -0.01234 -0.00530 -0.00615 0.00311 0.00137 16 2 C 1S -0.00283 -0.04274 -0.06872 0.04755 -0.09285 17 2S 0.00349 0.02700 0.04136 -0.06328 0.08765 18 2PX -0.08378 0.14167 0.06382 0.10069 0.07748 19 2PY -0.12221 0.07439 0.02696 -0.04832 -0.03247 20 2PZ 0.20892 0.05539 0.16878 -0.05315 -0.08029 21 3S -0.01696 0.93662 1.41579 -0.74676 1.69730 22 3PX -0.36804 0.27851 0.06700 0.27824 0.23612 23 3PY -0.27316 0.30573 -0.22995 -0.32991 -0.20074 24 3PZ 0.55226 0.11366 0.36611 -0.15673 -0.25864 25 4XX 0.00641 0.00053 -0.00668 0.01182 0.00334 26 4YY -0.00152 -0.00642 0.00088 -0.00431 -0.01938 27 4ZZ -0.00579 -0.00541 -0.01161 -0.00071 -0.00197 28 4XY 0.00080 -0.00097 -0.00046 -0.01929 0.00274 29 4XZ -0.00592 0.00746 -0.00213 -0.00208 0.00086 30 4YZ -0.01360 -0.00018 -0.00870 -0.00138 0.00088 31 3 C 1S 0.00283 -0.04274 0.06872 0.04755 0.09285 32 2S -0.00349 0.02700 -0.04136 -0.06328 -0.08765 33 2PX 0.08378 0.14168 -0.06382 0.10069 -0.07748 34 2PY -0.12221 -0.07439 0.02696 0.04832 -0.03247 35 2PZ 0.20892 -0.05538 0.16878 0.05315 -0.08029 36 3S 0.01695 0.93663 -1.41579 -0.74678 -1.69729 37 3PX 0.36803 0.27851 -0.06700 0.27824 -0.23613 38 3PY -0.27316 -0.30573 -0.22995 0.32991 -0.20074 39 3PZ 0.55226 -0.11366 0.36611 0.15672 -0.25864 40 4XX -0.00641 0.00053 0.00668 0.01182 -0.00334 41 4YY 0.00152 -0.00642 -0.00088 -0.00431 0.01938 42 4ZZ 0.00579 -0.00541 0.01161 -0.00071 0.00197 43 4XY 0.00080 0.00097 -0.00046 0.01929 0.00274 44 4XZ -0.00592 -0.00746 -0.00213 0.00208 0.00086 45 4YZ 0.01360 -0.00018 0.00870 -0.00138 -0.00088 46 4 C 1S -0.02008 0.00877 0.03008 -0.09031 -0.01789 47 2S 0.00940 0.01471 -0.06434 0.12045 0.00181 48 2PX -0.01656 0.02259 0.00571 0.07887 0.06203 49 2PY -0.14494 0.08085 0.17049 -0.09455 -0.07932 50 2PZ -0.03082 0.11511 -0.02412 -0.04468 0.04553 51 3S 0.55686 -0.22286 -0.45178 1.51676 0.50748 52 3PX -0.06314 -0.20092 0.09373 0.15596 0.38700 53 3PY -0.29623 0.14294 0.57635 -0.40847 -0.11862 54 3PZ -0.15471 0.22174 -0.17809 -0.09409 0.08568 55 4XX 0.00755 0.00145 -0.00578 -0.01294 -0.00001 56 4YY -0.00648 0.00935 0.00406 -0.00042 -0.00644 57 4ZZ -0.00337 -0.00217 0.00361 -0.00240 0.00157 58 4XY 0.00192 -0.00785 -0.00298 -0.00561 -0.01244 59 4XZ 0.00327 0.00709 0.00490 -0.00008 -0.00203 60 4YZ 0.01234 -0.00530 0.00615 0.00311 -0.00137 61 5 C 1S -0.00592 0.03536 -0.00345 0.04131 -0.06284 62 2S 0.00073 -0.02820 0.01682 -0.06601 0.08811 63 2PX -0.04773 0.15794 0.06256 0.05931 -0.11507 64 2PY -0.05643 0.05896 0.07346 0.08467 -0.01595 65 2PZ 0.01700 -0.17561 0.00596 0.04502 0.00946 66 3S 0.14280 -0.78750 -0.21290 -0.71086 1.11578 67 3PX -0.18020 0.31249 0.10123 0.15400 -0.50597 68 3PY 0.00120 0.24856 -0.03982 0.39148 0.00758 69 3PZ 0.05720 -0.34730 0.02806 0.04928 -0.01394 70 4XX -0.00838 0.00801 0.00603 0.00466 -0.00073 71 4YY 0.00776 0.00089 -0.01174 -0.00672 -0.00771 72 4ZZ -0.00159 0.00010 0.00161 0.00408 -0.00178 73 4XY 0.00008 0.01032 -0.00012 -0.00542 0.00309 74 4XZ 0.00270 0.00589 -0.00025 -0.00140 0.00251 75 4YZ 0.00475 0.00483 0.00371 0.00012 -0.00185 76 6 C 1S 0.00592 0.03536 0.00345 0.04131 0.06283 77 2S -0.00073 -0.02820 -0.01682 -0.06601 -0.08810 78 2PX 0.04773 0.15794 -0.06256 0.05931 0.11507 79 2PY -0.05643 -0.05896 0.07346 -0.08467 -0.01595 80 2PZ 0.01699 0.17561 0.00596 -0.04502 0.00946 81 3S -0.14279 -0.78750 0.21290 -0.71087 -1.11577 82 3PX 0.18019 0.31249 -0.10123 0.15400 0.50597 83 3PY 0.00120 -0.24856 -0.03982 -0.39148 0.00758 84 3PZ 0.05720 0.34730 0.02806 -0.04928 -0.01393 85 4XX 0.00838 0.00801 -0.00603 0.00466 0.00073 86 4YY -0.00776 0.00089 0.01174 -0.00672 0.00771 87 4ZZ 0.00159 0.00010 -0.00161 0.00408 0.00178 88 4XY 0.00008 -0.01032 -0.00012 0.00542 0.00309 89 4XZ 0.00270 -0.00589 -0.00025 0.00140 0.00251 90 4YZ -0.00475 0.00483 -0.00371 0.00012 0.00185 91 7 H 1S 0.03738 0.02853 -0.01691 -0.02806 0.03363 92 2S 0.66412 0.29476 -0.92405 -1.09838 0.45984 93 8 H 1S 0.06009 -0.03446 0.01341 -0.02384 -0.01360 94 2S 0.93268 -0.70520 -0.19649 0.00530 -0.87155 95 9 H 1S 0.05056 0.01334 0.05500 -0.00645 0.00066 96 2S 0.68082 -0.50257 1.07742 0.38791 0.30385 97 10 H 1S -0.03738 0.02853 0.01691 -0.02806 -0.03363 98 2S -0.66412 0.29475 0.92405 -1.09838 -0.45983 99 11 H 1S -0.01976 0.03544 0.01187 0.02328 -0.01673 100 2S -0.30200 0.93454 0.25005 0.69714 -0.96042 101 12 H 1S 0.01976 0.03545 -0.01187 0.02328 0.01673 102 2S 0.30198 0.93454 -0.25005 0.69715 0.96042 103 13 H 1S -0.06009 -0.03446 -0.01341 -0.02384 0.01360 104 2S -0.93267 -0.70521 0.19648 0.00531 0.87155 105 14 H 1S -0.05056 0.01334 -0.05500 -0.00645 -0.00066 106 2S -0.68082 -0.50257 -1.07742 0.38791 -0.30385 31 32 33 34 35 V V V V V Eigenvalues -- 0.19443 0.21602 0.23694 0.26269 0.26644 1 1 C 1S -0.05413 -0.03458 0.01012 -0.05665 0.04016 2 2S 0.10762 0.06136 -0.02902 0.07141 -0.05036 3 2PX -0.01380 0.01944 -0.03326 0.11048 -0.20831 4 2PY 0.09404 0.00471 0.04161 -0.03492 0.23599 5 2PZ -0.02927 -0.05561 0.00452 0.05776 -0.02734 6 3S 0.28774 0.71126 0.12173 1.39984 -0.75272 7 3PX -0.08619 0.18081 -0.51778 0.43469 -0.91989 8 3PY 0.82788 -0.02480 0.07585 -0.02867 1.11924 9 3PZ -0.08793 -0.32051 0.05003 0.16297 -0.24045 10 4XX -0.01491 -0.00371 -0.00358 -0.02877 -0.00178 11 4YY -0.00492 0.00760 0.00272 0.02614 0.00461 12 4ZZ 0.00491 -0.00055 0.00104 -0.00068 0.00021 13 4XY -0.00728 -0.00437 -0.02351 0.01203 -0.01037 14 4XZ -0.00081 0.00404 -0.00291 -0.01087 0.00034 15 4YZ -0.00363 -0.01149 -0.00687 0.00142 -0.00182 16 2 C 1S 0.04013 0.01106 -0.06831 0.00770 -0.04790 17 2S -0.09254 -0.00510 0.06896 -0.02295 0.03121 18 2PX -0.04767 -0.06596 -0.13459 0.20751 -0.15538 19 2PY -0.06516 -0.06967 -0.24948 -0.22138 0.02980 20 2PZ -0.00356 0.30546 -0.12920 -0.02850 0.01095 21 3S -0.22588 -0.23500 1.24201 0.04635 1.13656 22 3PX -0.49026 -0.00468 -0.65504 0.85893 -1.00892 23 3PY -0.38653 -0.39402 -1.14904 -0.91313 0.34683 24 3PZ -0.10220 1.21217 -0.45212 -0.11882 -0.08094 25 4XX 0.00740 0.00945 0.00457 0.01788 -0.02265 26 4YY 0.00344 -0.00786 -0.02626 -0.01204 0.00478 27 4ZZ -0.00078 0.00043 0.01159 -0.00391 0.00979 28 4XY -0.00380 0.00042 -0.00363 0.00419 0.02386 29 4XZ -0.00188 0.00659 -0.01131 0.00582 -0.00542 30 4YZ -0.00056 0.00846 -0.00616 -0.00918 -0.00235 31 3 C 1S -0.04013 0.01106 0.06831 -0.00770 -0.04790 32 2S 0.09254 -0.00510 -0.06896 0.02295 0.03121 33 2PX 0.04767 -0.06596 0.13458 -0.20751 -0.15538 34 2PY -0.06516 0.06967 -0.24948 -0.22138 -0.02980 35 2PZ -0.00356 -0.30546 -0.12920 -0.02850 -0.01095 36 3S 0.22588 -0.23500 -1.24201 -0.04635 1.13656 37 3PX 0.49025 -0.00468 0.65503 -0.85894 -1.00892 38 3PY -0.38653 0.39402 -1.14905 -0.91312 -0.34682 39 3PZ -0.10220 -1.21217 -0.45212 -0.11882 0.08094 40 4XX -0.00740 0.00945 -0.00457 -0.01788 -0.02265 41 4YY -0.00344 -0.00786 0.02626 0.01204 0.00478 42 4ZZ 0.00078 0.00043 -0.01159 0.00391 0.00979 43 4XY -0.00380 -0.00042 -0.00363 0.00419 -0.02386 44 4XZ -0.00188 -0.00659 -0.01131 0.00582 0.00542 45 4YZ 0.00056 0.00846 0.00616 0.00918 -0.00235 46 4 C 1S 0.05413 -0.03458 -0.01012 0.05665 0.04015 47 2S -0.10762 0.06136 0.02902 -0.07141 -0.05036 48 2PX 0.01380 0.01944 0.03326 -0.11048 -0.20832 49 2PY 0.09404 -0.00471 0.04161 -0.03492 -0.23599 50 2PZ -0.02927 0.05561 0.00452 0.05776 0.02734 51 3S -0.28774 0.71126 -0.12174 -1.39984 -0.75272 52 3PX 0.08620 0.18081 0.51778 -0.43469 -0.91989 53 3PY 0.82788 0.02480 0.07585 -0.02867 -1.11924 54 3PZ -0.08793 0.32051 0.05003 0.16297 0.24045 55 4XX 0.01491 -0.00371 0.00358 0.02877 -0.00178 56 4YY 0.00492 0.00760 -0.00272 -0.02614 0.00461 57 4ZZ -0.00491 -0.00055 -0.00104 0.00068 0.00021 58 4XY -0.00728 0.00437 -0.02351 0.01203 0.01037 59 4XZ -0.00081 -0.00404 -0.00291 -0.01087 -0.00034 60 4YZ 0.00363 -0.01149 0.00687 -0.00142 -0.00182 61 5 C 1S -0.07754 0.01165 -0.01066 0.04344 0.00966 62 2S 0.16841 -0.01395 0.00875 -0.04677 -0.00259 63 2PX -0.08014 -0.05365 0.15726 0.02336 0.07480 64 2PY 0.00643 -0.00908 0.06100 -0.24104 0.10909 65 2PZ -0.00335 -0.06882 -0.06411 0.01979 -0.01236 66 3S 0.59482 -0.11678 0.30838 -1.05078 -0.45226 67 3PX -0.87531 -0.18559 0.73839 0.18796 0.47145 68 3PY -0.30603 0.03781 0.24567 -1.13411 0.37490 69 3PZ 0.09071 -0.17963 -0.10317 0.07805 -0.10596 70 4XX -0.00019 0.00852 0.00495 -0.02188 -0.01884 71 4YY -0.01853 -0.00252 -0.00810 0.02725 0.01952 72 4ZZ 0.00330 -0.00053 -0.00034 -0.00040 0.00112 73 4XY 0.00789 -0.00457 -0.00585 -0.00210 -0.00929 74 4XZ 0.00195 0.00236 0.00559 0.00571 0.00203 75 4YZ 0.00309 0.00103 -0.00133 -0.00791 -0.00162 76 6 C 1S 0.07754 0.01165 0.01066 -0.04344 0.00966 77 2S -0.16841 -0.01395 -0.00875 0.04677 -0.00259 78 2PX 0.08014 -0.05365 -0.15726 -0.02337 0.07480 79 2PY 0.00643 0.00908 0.06100 -0.24104 -0.10909 80 2PZ -0.00335 0.06882 -0.06411 0.01979 0.01236 81 3S -0.59482 -0.11678 -0.30838 1.05078 -0.45227 82 3PX 0.87531 -0.18559 -0.73839 -0.18797 0.47145 83 3PY -0.30604 -0.03781 0.24567 -1.13411 -0.37490 84 3PZ 0.09071 0.17963 -0.10317 0.07805 0.10596 85 4XX 0.00019 0.00852 -0.00495 0.02188 -0.01884 86 4YY 0.01853 -0.00252 0.00810 -0.02725 0.01952 87 4ZZ -0.00330 -0.00053 0.00034 0.00040 0.00112 88 4XY 0.00789 0.00457 -0.00585 -0.00210 0.00929 89 4XZ 0.00195 -0.00236 0.00559 0.00571 -0.00203 90 4YZ -0.00309 0.00103 0.00133 0.00791 -0.00162 91 7 H 1S -0.05035 0.01442 0.03371 0.09556 -0.00334 92 2S -1.06757 -0.28976 -0.00631 -0.25315 -0.93611 93 8 H 1S 0.04110 0.01022 0.05197 0.03893 0.08916 94 2S 0.65878 1.05614 0.41876 -0.17216 0.35315 95 9 H 1S -0.01583 -0.02140 -0.05203 0.01015 0.03324 96 2S -0.43994 -1.17183 -0.44081 -0.01796 -0.05810 97 10 H 1S 0.05035 0.01442 -0.03371 -0.09556 -0.00334 98 2S 1.06757 -0.28976 0.00631 0.25315 -0.93611 99 11 H 1S -0.04054 0.00197 0.01847 -0.05785 -0.06083 100 2S -1.23480 -0.09731 0.79894 -0.12492 0.67421 101 12 H 1S 0.04054 0.00197 -0.01847 0.05785 -0.06083 102 2S 1.23480 -0.09731 -0.79894 0.12492 0.67421 103 13 H 1S -0.04110 0.01022 -0.05197 -0.03893 0.08916 104 2S -0.65878 1.05614 -0.41876 0.17216 0.35315 105 14 H 1S 0.01583 -0.02140 0.05203 -0.01015 0.03324 106 2S 0.43994 -1.17183 0.44081 0.01796 -0.05810 36 37 38 39 40 V V V V V Eigenvalues -- 0.34702 0.42524 0.48709 0.50164 0.52890 1 1 C 1S 0.05020 -0.06996 0.00589 -0.04972 0.01760 2 2S -0.05576 0.03280 0.10619 -0.05929 -0.07902 3 2PX 0.21565 0.19717 -0.32620 -0.15095 -0.07116 4 2PY 0.14034 -0.12142 -0.03111 -0.00509 0.10393 5 2PZ 0.00295 0.09565 -0.04572 0.06936 0.40830 6 3S -1.74524 2.31697 -0.09937 2.89550 -0.78083 7 3PX 1.63988 0.57103 0.69612 -2.68305 1.07796 8 3PY 1.04839 -1.94814 0.14079 -1.43738 0.34545 9 3PZ -0.03946 0.24854 0.05269 -0.23311 -0.15765 10 4XX -0.00099 0.01923 0.01282 -0.01749 0.00001 11 4YY 0.00123 -0.00296 0.00012 0.00782 -0.01507 12 4ZZ 0.00192 -0.00409 -0.00226 0.00092 -0.00709 13 4XY 0.01852 -0.02222 0.04910 -0.01977 0.00025 14 4XZ -0.00528 -0.00046 -0.00208 0.00043 -0.02958 15 4YZ -0.00073 0.00798 0.00628 -0.00007 0.00165 16 2 C 1S 0.00917 0.05862 -0.00028 0.02056 -0.01368 17 2S -0.00505 0.04303 0.03835 -0.01569 0.05770 18 2PX 0.03293 0.00001 0.08387 -0.13253 -0.03224 19 2PY -0.09450 -0.08985 -0.30924 0.13327 -0.21388 20 2PZ 0.04126 0.01138 -0.01383 0.15374 0.12256 21 3S -0.48801 -2.00544 -0.18440 -0.36582 -0.15641 22 3PX -0.07727 1.90944 -0.13316 -0.03249 0.16102 23 3PY -0.36075 0.10469 0.29732 1.51945 -0.35455 24 3PZ 0.24387 0.36212 0.00970 0.05163 -0.28479 25 4XX -0.01442 0.02694 -0.04884 -0.00078 -0.02425 26 4YY 0.01670 -0.00171 0.05334 -0.01775 -0.02454 27 4ZZ -0.00127 -0.01789 0.00216 0.01540 0.04108 28 4XY -0.01735 -0.00694 0.01203 -0.00079 -0.01320 29 4XZ 0.00447 0.02295 0.00019 0.00884 0.02025 30 4YZ 0.00276 -0.00646 0.01702 0.04204 0.01811 31 3 C 1S 0.00917 -0.05862 -0.00028 -0.02056 0.01368 32 2S -0.00505 -0.04303 0.03835 0.01569 -0.05770 33 2PX 0.03293 -0.00001 0.08388 0.13254 0.03224 34 2PY 0.09450 -0.08984 0.30924 0.13327 -0.21388 35 2PZ -0.04126 0.01138 0.01383 0.15374 0.12256 36 3S -0.48800 2.00544 -0.18439 0.36582 0.15641 37 3PX -0.07727 -1.90944 -0.13316 0.03250 -0.16102 38 3PY 0.36075 0.10471 -0.29730 1.51945 -0.35454 39 3PZ -0.24387 0.36212 -0.00970 0.05163 -0.28479 40 4XX -0.01442 -0.02694 -0.04884 0.00078 0.02425 41 4YY 0.01670 0.00171 0.05334 0.01775 0.02454 42 4ZZ -0.00127 0.01789 0.00216 -0.01540 -0.04108 43 4XY 0.01735 -0.00694 -0.01203 -0.00079 -0.01320 44 4XZ -0.00447 0.02295 -0.00019 0.00884 0.02025 45 4YZ 0.00276 0.00646 0.01702 -0.04204 -0.01811 46 4 C 1S 0.05020 0.06996 0.00589 0.04972 -0.01760 47 2S -0.05576 -0.03280 0.10619 0.05929 0.07902 48 2PX 0.21565 -0.19717 -0.32620 0.15095 0.07116 49 2PY -0.14034 -0.12142 0.03111 -0.00509 0.10393 50 2PZ -0.00295 0.09565 0.04572 0.06936 0.40830 51 3S -1.74524 -2.31697 -0.09940 -2.89549 0.78083 52 3PX 1.63987 -0.57104 0.69614 2.68303 -1.07795 53 3PY -1.04841 -1.94813 -0.14081 -1.43740 0.34546 54 3PZ 0.03945 0.24853 -0.05269 -0.23311 -0.15765 55 4XX -0.00099 -0.01923 0.01282 0.01749 -0.00001 56 4YY 0.00123 0.00296 0.00012 -0.00782 0.01507 57 4ZZ 0.00192 0.00409 -0.00226 -0.00092 0.00709 58 4XY -0.01852 -0.02222 -0.04910 -0.01977 0.00025 59 4XZ 0.00528 -0.00046 0.00208 0.00043 -0.02958 60 4YZ -0.00073 -0.00798 0.00628 0.00007 -0.00165 61 5 C 1S -0.05879 -0.08824 -0.00291 -0.03896 0.01484 62 2S 0.04024 0.07021 0.13225 0.01399 0.00416 63 2PX 0.11977 0.11261 0.21795 0.18241 -0.03346 64 2PY -0.02218 0.19076 -0.26401 -0.22733 0.14898 65 2PZ -0.03995 0.00697 0.03228 0.19105 0.38721 66 3S 2.32879 3.00345 0.08705 2.34408 -0.83136 67 3PX 1.37068 1.41975 -0.20722 2.62646 -0.92469 68 3PY -0.91604 2.12883 0.35088 -1.76905 0.52581 69 3PZ -0.12737 -0.35133 -0.01907 -0.07569 -0.32330 70 4XX -0.01458 0.01250 0.03661 -0.00250 0.01170 71 4YY 0.01233 -0.00605 -0.02310 0.02127 -0.01368 72 4ZZ -0.00169 0.00017 0.00103 -0.00634 -0.00190 73 4XY 0.03856 -0.01240 -0.03045 -0.00349 0.00743 74 4XZ -0.00523 -0.00181 0.00094 0.00065 0.01981 75 4YZ -0.00112 -0.00312 0.00335 -0.00321 -0.00416 76 6 C 1S -0.05879 0.08824 -0.00291 0.03896 -0.01484 77 2S 0.04024 -0.07021 0.13225 -0.01400 -0.00416 78 2PX 0.11977 -0.11260 0.21795 -0.18242 0.03346 79 2PY 0.02218 0.19076 0.26400 -0.22733 0.14898 80 2PZ 0.03995 0.00697 -0.03228 0.19105 0.38720 81 3S 2.32880 -3.00345 0.08702 -2.34409 0.83136 82 3PX 1.37069 -1.41973 -0.20725 -2.62647 0.92469 83 3PY 0.91603 2.12885 -0.35089 -1.76902 0.52580 84 3PZ 0.12737 -0.35133 0.01907 -0.07569 -0.32330 85 4XX -0.01458 -0.01250 0.03661 0.00250 -0.01170 86 4YY 0.01233 0.00605 -0.02310 -0.02127 0.01368 87 4ZZ -0.00169 -0.00017 0.00103 0.00634 0.00190 88 4XY -0.03856 -0.01240 0.03045 -0.00349 0.00743 89 4XZ 0.00523 -0.00181 -0.00094 0.00065 0.01981 90 4YZ -0.00112 0.00313 0.00335 0.00321 0.00416 91 7 H 1S -0.01381 -0.10136 0.01152 0.02302 -0.01771 92 2S -0.55300 0.80319 -0.05964 0.38718 -0.13095 93 8 H 1S -0.07490 -0.02957 -0.05815 -0.06267 -0.15588 94 2S 0.29721 -0.21227 0.07480 -0.10457 0.07723 95 9 H 1S -0.00848 0.10012 0.00672 -0.10292 -0.21491 96 2S -0.10553 0.15045 0.00546 0.13522 -0.04204 97 10 H 1S -0.01381 0.10136 0.01152 -0.02302 0.01771 98 2S -0.55300 -0.80319 -0.05965 -0.38718 0.13095 99 11 H 1S 0.09876 -0.03006 0.00957 -0.03835 0.02469 100 2S 0.26126 0.95022 0.02078 0.53372 -0.21912 101 12 H 1S 0.09876 0.03006 0.00957 0.03835 -0.02469 102 2S 0.26126 -0.95022 0.02077 -0.53372 0.21912 103 13 H 1S -0.07490 0.02957 -0.05815 0.06267 0.15588 104 2S 0.29721 0.21227 0.07480 0.10457 -0.07723 105 14 H 1S -0.00848 -0.10012 0.00672 0.10292 0.21491 106 2S -0.10553 -0.15045 0.00545 -0.13522 0.04204 41 42 43 44 45 V V V V V Eigenvalues -- 0.54722 0.58424 0.58821 0.60855 0.61081 1 1 C 1S 0.00616 -0.00517 0.04222 -0.04618 -0.01971 2 2S 0.20059 -0.24275 0.14492 -0.10657 -0.03493 3 2PX 0.04195 0.39592 -0.17642 -0.12527 -0.03987 4 2PY -0.13082 0.02816 0.09928 -0.08610 -0.08962 5 2PZ -0.00824 0.11525 0.27285 -0.09560 0.57628 6 3S -0.04946 -0.75335 -0.16801 0.38729 -0.03786 7 3PX -0.05843 -0.19148 0.53930 -0.00427 0.00299 8 3PY 0.00537 0.46803 0.00829 -0.21785 0.29910 9 3PZ 0.01622 -0.14049 -0.17647 0.18925 -0.63396 10 4XX 0.08914 -0.05116 0.06123 -0.07200 -0.02473 11 4YY -0.03419 -0.04639 0.05648 -0.05253 -0.04928 12 4ZZ -0.00572 0.02632 -0.04186 0.03595 0.03275 13 4XY -0.01801 0.01610 -0.00631 0.01607 0.00754 14 4XZ 0.01573 -0.00657 0.00175 -0.00893 -0.02088 15 4YZ 0.00258 0.00494 -0.02212 0.03235 -0.02314 16 2 C 1S -0.00537 0.01387 -0.01539 0.00105 0.00336 17 2S 0.19255 -0.16336 0.10066 -0.06644 -0.05247 18 2PX -0.41501 0.18757 -0.21478 0.40031 0.19254 19 2PY -0.04999 0.06838 0.39556 -0.24637 -0.08190 20 2PZ -0.08879 0.09329 0.04131 0.27355 0.04634 21 3S -0.14697 0.64416 -0.53496 -0.28199 0.17197 22 3PX 0.46607 -0.46868 0.20609 -0.50674 -0.27875 23 3PY 0.06067 -0.27835 -0.63895 0.43836 0.10834 24 3PZ 0.04783 -0.19029 -0.17362 -0.41977 0.02910 25 4XX -0.00199 0.00580 -0.01190 -0.02484 -0.00647 26 4YY 0.04111 0.01528 -0.04597 -0.03953 0.00932 27 4ZZ -0.00706 -0.01483 0.03609 0.04767 0.00254 28 4XY -0.04966 -0.01920 0.01129 -0.00252 -0.03026 29 4XZ 0.02713 0.00134 -0.00703 0.01291 -0.00900 30 4YZ 0.01560 -0.00158 -0.02517 0.02472 0.00322 31 3 C 1S -0.00537 -0.01387 -0.01539 -0.00105 0.00336 32 2S 0.19255 0.16336 0.10066 0.06644 -0.05247 33 2PX -0.41500 -0.18757 -0.21478 -0.40031 0.19253 34 2PY 0.04999 0.06837 -0.39556 -0.24637 0.08190 35 2PZ 0.08879 0.09329 -0.04131 0.27355 -0.04633 36 3S -0.14697 -0.64417 -0.53496 0.28199 0.17198 37 3PX 0.46607 0.46869 0.20609 0.50675 -0.27873 38 3PY -0.06068 -0.27834 0.63895 0.43836 -0.10833 39 3PZ -0.04783 -0.19029 0.17363 -0.41977 -0.02911 40 4XX -0.00199 -0.00580 -0.01190 0.02484 -0.00647 41 4YY 0.04111 -0.01528 -0.04596 0.03953 0.00932 42 4ZZ -0.00706 0.01483 0.03609 -0.04767 0.00254 43 4XY 0.04966 -0.01920 -0.01129 -0.00252 0.03026 44 4XZ -0.02713 0.00134 0.00703 0.01290 0.00900 45 4YZ 0.01560 0.00158 -0.02517 -0.02472 0.00322 46 4 C 1S 0.00616 0.00517 0.04222 0.04618 -0.01970 47 2S 0.20059 0.24275 0.14492 0.10657 -0.03493 48 2PX 0.04195 -0.39592 -0.17641 0.12527 -0.03986 49 2PY 0.13082 0.02816 -0.09928 -0.08610 0.08961 50 2PZ 0.00824 0.11525 -0.27286 -0.09559 -0.57628 51 3S -0.04947 0.75335 -0.16803 -0.38728 -0.03787 52 3PX -0.05843 0.19150 0.53931 0.00426 0.00299 53 3PY -0.00537 0.46802 -0.00830 -0.21784 -0.29911 54 3PZ -0.01622 -0.14049 0.17647 0.18924 0.63396 55 4XX 0.08914 0.05116 0.06123 0.07201 -0.02473 56 4YY -0.03419 0.04639 0.05648 0.05253 -0.04928 57 4ZZ -0.00572 -0.02632 -0.04186 -0.03596 0.03275 58 4XY 0.01801 0.01610 0.00631 0.01607 -0.00754 59 4XZ -0.01573 -0.00657 -0.00175 -0.00893 0.02087 60 4YZ 0.00258 -0.00494 -0.02212 -0.03235 -0.02314 61 5 C 1S -0.00634 0.06388 -0.00164 -0.04148 0.00519 62 2S 0.26905 0.05466 0.33321 0.16701 -0.10291 63 2PX 0.17103 0.07067 0.13798 0.07899 -0.06608 64 2PY 0.16311 -0.42344 -0.10485 0.04796 0.04307 65 2PZ 0.00033 0.03011 -0.05572 -0.30206 -0.32412 66 3S -0.26602 -0.37194 -0.08914 0.34895 0.20239 67 3PX -0.14625 -0.86584 0.03904 0.40174 0.04051 68 3PY -0.16084 0.82257 0.07248 0.13569 -0.02507 69 3PZ 0.02302 -0.02524 0.04341 0.19515 0.37382 70 4XX -0.03250 0.04143 0.04287 -0.01782 -0.01040 71 4YY 0.06050 0.08012 0.02985 -0.01325 -0.00229 72 4ZZ 0.00748 -0.04915 -0.01060 0.02476 0.00483 73 4XY -0.04563 -0.00986 0.02494 0.00761 -0.03477 74 4XZ 0.00796 -0.00709 -0.02574 -0.00818 -0.03491 75 4YZ -0.00805 -0.01582 0.00120 -0.01426 0.01236 76 6 C 1S -0.00634 -0.06388 -0.00164 0.04148 0.00519 77 2S 0.26905 -0.05465 0.33321 -0.16700 -0.10291 78 2PX 0.17103 -0.07068 0.13798 -0.07899 -0.06609 79 2PY -0.16311 -0.42343 0.10486 0.04796 -0.04307 80 2PZ -0.00033 0.03011 0.05572 -0.30207 0.32411 81 3S -0.26602 0.37194 -0.08916 -0.34896 0.20238 82 3PX -0.14625 0.86585 0.03901 -0.40174 0.04050 83 3PY 0.16084 0.82256 -0.07250 0.13570 0.02507 84 3PZ -0.02302 -0.02524 -0.04341 0.19516 -0.37382 85 4XX -0.03250 -0.04143 0.04287 0.01782 -0.01040 86 4YY 0.06050 -0.08012 0.02985 0.01325 -0.00229 87 4ZZ 0.00748 0.04915 -0.01061 -0.02476 0.00483 88 4XY 0.04563 -0.00986 -0.02494 0.00761 0.03477 89 4XZ -0.00796 -0.00709 0.02574 -0.00818 0.03491 90 4YZ -0.00805 0.01582 0.00119 0.01426 0.01236 91 7 H 1S -0.17703 -0.15838 0.28387 -0.16290 -0.19169 92 2S 0.22369 -0.18335 -0.06646 0.14836 -0.09019 93 8 H 1S -0.23914 0.02660 0.01689 -0.14617 -0.08106 94 2S 0.08567 0.08937 -0.02625 -0.00317 0.07338 95 9 H 1S -0.02204 -0.01313 0.12955 -0.20278 -0.00082 96 2S 0.02438 -0.13582 0.07758 -0.00781 0.04146 97 10 H 1S -0.17703 0.15838 0.28386 0.16290 -0.19168 98 2S 0.22369 0.18335 -0.06647 -0.14836 -0.09020 99 11 H 1S -0.20363 0.25940 0.17750 -0.09629 -0.10566 100 2S 0.19763 -0.19807 0.01311 0.26611 0.01622 101 12 H 1S -0.20363 -0.25940 0.17750 0.09630 -0.10566 102 2S 0.19763 0.19807 0.01310 -0.26611 0.01622 103 13 H 1S -0.23914 -0.02660 0.01689 0.14617 -0.08105 104 2S 0.08567 -0.08937 -0.02625 0.00317 0.07338 105 14 H 1S -0.02204 0.01314 0.12955 0.20278 -0.00081 106 2S 0.02438 0.13582 0.07758 0.00780 0.04147 46 47 48 49 50 V V V V V Eigenvalues -- 0.63701 0.64829 0.65611 0.66084 0.71690 1 1 C 1S 0.04116 0.02033 -0.00036 -0.00709 -0.02427 2 2S -0.35130 -0.20436 -0.02898 -0.09583 -0.07297 3 2PX 0.14833 -0.04118 0.00886 0.03421 -0.27943 4 2PY 0.20483 0.22922 -0.21477 -0.01248 -0.02428 5 2PZ 0.03520 -0.01956 0.07822 -0.52138 0.29314 6 3S 0.46403 0.76367 -0.31297 -0.09125 -0.19223 7 3PX 0.14262 0.11948 0.31410 -0.09553 -0.30594 8 3PY -0.10832 -0.71198 0.88599 0.04213 0.30760 9 3PZ -0.05743 0.07370 -0.01956 0.76150 -0.81005 10 4XX 0.05289 0.01296 -0.00533 -0.02355 -0.05313 11 4YY -0.01854 0.03324 -0.04241 -0.01066 -0.04682 12 4ZZ -0.02751 -0.03204 0.01845 0.00692 0.04400 13 4XY 0.02392 -0.03774 0.01291 -0.01086 -0.02191 14 4XZ 0.00743 0.01176 -0.00200 -0.01687 0.00836 15 4YZ -0.00459 0.02528 0.02728 0.01167 -0.02791 16 2 C 1S -0.00864 -0.02503 -0.00546 -0.01631 -0.02714 17 2S 0.05295 0.30488 0.00845 0.13645 0.13358 18 2PX -0.15082 -0.44509 0.22525 0.03247 0.16392 19 2PY 0.15469 -0.39953 0.17985 -0.33290 -0.27856 20 2PZ -0.05233 -0.00728 0.38832 0.00499 -0.33343 21 3S -0.21678 -1.20313 -0.36890 -0.47403 -0.36679 22 3PX 0.32525 1.39302 -0.53448 0.01110 -0.82810 23 3PY -0.23336 1.14638 -0.47862 0.73815 1.08410 24 3PZ 0.22820 0.19241 -0.90676 0.00029 0.84578 25 4XX -0.00451 0.00838 -0.02585 0.01674 0.02752 26 4YY 0.00797 -0.04662 -0.04022 -0.02452 -0.01468 27 4ZZ -0.00295 0.03002 0.05732 0.00501 -0.02838 28 4XY 0.00787 0.00242 -0.05743 0.01032 0.02110 29 4XZ -0.00237 0.02824 -0.00537 -0.00204 -0.04845 30 4YZ -0.00261 0.00815 -0.03176 -0.02275 -0.05062 31 3 C 1S -0.00864 0.02503 -0.00546 0.01631 0.02714 32 2S 0.05295 -0.30488 0.00845 -0.13645 -0.13358 33 2PX -0.15082 0.44508 0.22527 -0.03247 -0.16392 34 2PY -0.15469 -0.39953 -0.17985 -0.33291 -0.27856 35 2PZ 0.05233 -0.00727 -0.38832 0.00498 -0.33343 36 3S -0.21679 1.20314 -0.36888 0.47402 0.36679 37 3PX 0.32526 -1.39300 -0.53452 -0.01111 0.82811 38 3PY 0.23335 1.14638 0.47864 0.73817 1.08409 39 3PZ -0.22820 0.19238 0.90676 0.00032 0.84578 40 4XX -0.00451 -0.00838 -0.02585 -0.01674 -0.02752 41 4YY 0.00797 0.04662 -0.04022 0.02452 0.01468 42 4ZZ -0.00295 -0.03002 0.05732 -0.00501 0.02838 43 4XY -0.00787 0.00242 0.05743 0.01032 0.02110 44 4XZ 0.00237 0.02824 0.00537 -0.00204 -0.04845 45 4YZ -0.00261 -0.00815 -0.03176 0.02275 0.05062 46 4 C 1S 0.04116 -0.02033 -0.00036 0.00709 0.02427 47 2S -0.35131 0.20435 -0.02897 0.09583 0.07297 48 2PX 0.14833 0.04118 0.00886 -0.03421 0.27943 49 2PY -0.20484 0.22921 0.21478 -0.01247 -0.02428 50 2PZ -0.03519 -0.01956 -0.07821 -0.52139 0.29314 51 3S 0.46403 -0.76366 -0.31300 0.09124 0.19222 52 3PX 0.14262 -0.11949 0.31408 0.09553 0.30594 53 3PY 0.10832 -0.71195 -0.88602 0.04210 0.30759 54 3PZ 0.05743 0.07370 0.01954 0.76150 -0.81005 55 4XX 0.05289 -0.01296 -0.00533 0.02355 0.05313 56 4YY -0.01854 -0.03323 -0.04241 0.01066 0.04682 57 4ZZ -0.02751 0.03204 0.01845 -0.00692 -0.04400 58 4XY -0.02392 -0.03774 -0.01291 -0.01086 -0.02191 59 4XZ -0.00743 0.01176 0.00200 -0.01687 0.00836 60 4YZ -0.00459 -0.02528 0.02728 -0.01167 0.02791 61 5 C 1S -0.05206 0.03468 -0.00526 0.00911 -0.01114 62 2S -0.44604 -0.05100 -0.05743 0.04262 0.16597 63 2PX 0.21788 -0.07007 0.11166 0.10989 0.21475 64 2PY -0.38090 -0.20318 0.04422 0.00309 -0.10266 65 2PZ -0.01494 -0.27804 0.42958 0.44072 -0.02018 66 3S 0.70307 0.35562 0.65522 -0.08276 -0.48219 67 3PX -0.23235 0.08200 0.06835 -0.31117 -0.19829 68 3PY 0.26887 0.26498 -0.15812 -0.00850 -0.60417 69 3PZ 0.03084 0.28474 -0.62549 -0.58269 0.25694 70 4XX -0.12249 0.03864 0.00260 0.00857 -0.01657 71 4YY -0.09879 0.01428 -0.00993 0.01025 0.00192 72 4ZZ 0.05911 -0.02059 0.00437 -0.01065 0.01112 73 4XY 0.01578 0.00630 -0.02448 0.00658 0.02795 74 4XZ 0.01154 -0.03414 0.01050 -0.00608 0.01366 75 4YZ 0.02041 -0.02977 0.00518 0.03019 0.01114 76 6 C 1S -0.05206 -0.03468 -0.00526 -0.00911 0.01114 77 2S -0.44604 0.05100 -0.05743 -0.04262 -0.16597 78 2PX 0.21788 0.07007 0.11166 -0.10989 -0.21475 79 2PY 0.38090 -0.20318 -0.04423 0.00309 -0.10266 80 2PZ 0.01494 -0.27803 -0.42960 0.44071 -0.02018 81 3S 0.70308 -0.35563 0.65520 0.08278 0.48219 82 3PX -0.23235 -0.08200 0.06834 0.31117 0.19828 83 3PY -0.26887 0.26497 0.15813 -0.00850 -0.60417 84 3PZ -0.03084 0.28473 0.62552 -0.58267 0.25694 85 4XX -0.12249 -0.03864 0.00259 -0.00857 0.01657 86 4YY -0.09879 -0.01428 -0.00993 -0.01025 -0.00193 87 4ZZ 0.05911 0.02059 0.00437 0.01065 -0.01112 88 4XY -0.01578 0.00629 0.02448 0.00658 0.02795 89 4XZ -0.01154 -0.03414 -0.01050 -0.00608 0.01366 90 4YZ 0.02041 0.02977 0.00518 -0.03019 -0.01114 91 7 H 1S 0.02851 0.02964 -0.14009 -0.08168 -0.20367 92 2S -0.01687 0.09158 -0.32369 -0.00635 -0.13049 93 8 H 1S -0.07066 -0.18958 -0.04667 0.02077 0.11049 94 2S -0.00678 -0.42650 0.19197 -0.17168 0.02715 95 9 H 1S -0.07530 0.02598 0.13530 0.12180 0.29719 96 2S -0.08893 0.29257 0.34526 0.05167 0.13143 97 10 H 1S 0.02851 -0.02963 -0.14009 0.08168 0.20367 98 2S -0.01687 -0.09157 -0.32369 0.00634 0.13049 99 11 H 1S -0.34957 0.13627 -0.15233 0.06000 -0.00824 100 2S -0.05282 -0.16194 0.01505 -0.11030 -0.16603 101 12 H 1S -0.34957 -0.13627 -0.15233 -0.06001 0.00824 102 2S -0.05283 0.16194 0.01505 0.11030 0.16603 103 13 H 1S -0.07066 0.18958 -0.04667 -0.02077 -0.11049 104 2S -0.00678 0.42650 0.19198 0.17169 -0.02714 105 14 H 1S -0.07530 -0.02598 0.13531 -0.12179 -0.29719 106 2S -0.08893 -0.29257 0.34525 -0.05166 -0.13143 51 52 53 54 55 V V V V V Eigenvalues -- 0.73289 0.76724 0.83293 0.85247 0.85692 1 1 C 1S 0.00701 -0.02310 -0.00046 -0.01448 0.03186 2 2S -0.00077 -0.42803 0.26041 0.14504 -0.11724 3 2PX 0.00728 -0.54697 0.12584 0.08906 0.14645 4 2PY -0.19909 0.18526 0.18857 0.40692 -0.31344 5 2PZ -0.38158 -0.10759 -0.02531 0.04401 0.12152 6 3S -0.14162 1.01694 0.25857 0.14315 0.05930 7 3PX 0.24461 1.41699 -0.67802 -0.55114 -0.76812 8 3PY 0.74468 -0.47061 -1.31745 -1.53243 0.53207 9 3PZ 0.99958 0.20682 -0.09520 0.18112 -0.27911 10 4XX 0.00627 -0.03290 0.02126 0.03277 -0.07275 11 4YY -0.01746 -0.07654 0.06279 -0.01521 0.12722 12 4ZZ 0.00137 0.01711 -0.01718 0.01780 -0.04599 13 4XY 0.00532 -0.04718 0.05361 0.02369 0.03509 14 4XZ -0.01128 0.00838 -0.01598 0.02546 0.02250 15 4YZ 0.00021 0.01074 -0.00936 -0.01383 -0.01700 16 2 C 1S -0.00513 -0.02993 0.00049 0.00558 0.00319 17 2S 0.05581 0.00915 0.03933 0.00091 -0.05844 18 2PX 0.06436 -0.09660 0.23978 -0.19638 -0.01111 19 2PY 0.14610 0.26577 -0.10925 -0.21918 -0.28345 20 2PZ 0.30083 0.01336 -0.48044 0.58004 0.24230 21 3S -0.48757 -0.88905 -0.68203 0.04208 0.14898 22 3PX -0.27822 0.76935 -0.51844 0.64552 -0.56555 23 3PY -0.44411 -0.51917 0.95584 0.73046 1.11167 24 3PZ -0.90577 0.25595 0.93995 -1.47467 -0.30059 25 4XX -0.01102 -0.04659 -0.02006 0.02514 0.05195 26 4YY -0.02868 0.00122 -0.04115 0.03237 -0.01005 27 4ZZ 0.03385 -0.00205 0.05284 -0.05083 -0.04229 28 4XY -0.03184 0.04188 -0.02537 0.03649 0.02934 29 4XZ -0.01245 -0.01493 0.04357 -0.04567 -0.04729 30 4YZ -0.02042 0.01163 0.04669 -0.00557 -0.02736 31 3 C 1S -0.00513 -0.02993 -0.00049 0.00558 -0.00319 32 2S 0.05581 0.00915 -0.03933 0.00091 0.05844 33 2PX 0.06435 -0.09660 -0.23979 -0.19638 0.01111 34 2PY -0.14610 -0.26577 -0.10925 0.21919 -0.28345 35 2PZ -0.30083 -0.01336 -0.48044 -0.58004 0.24230 36 3S -0.48756 -0.88905 0.68203 0.04207 -0.14898 37 3PX -0.27822 0.76936 0.51845 0.64551 0.56557 38 3PY 0.44412 0.51917 0.95583 -0.73047 1.11166 39 3PZ 0.90577 -0.25595 0.93996 1.47467 -0.30057 40 4XX -0.01102 -0.04659 0.02006 0.02514 -0.05195 41 4YY -0.02868 0.00122 0.04115 0.03237 0.01004 42 4ZZ 0.03385 -0.00205 -0.05284 -0.05083 0.04229 43 4XY 0.03184 -0.04188 -0.02537 -0.03649 0.02934 44 4XZ 0.01245 0.01493 0.04357 0.04567 -0.04729 45 4YZ -0.02042 0.01163 -0.04669 -0.00557 0.02736 46 4 C 1S 0.00701 -0.02310 0.00046 -0.01448 -0.03186 47 2S -0.00077 -0.42803 -0.26041 0.14504 0.11724 48 2PX 0.00728 -0.54697 -0.12584 0.08906 -0.14645 49 2PY 0.19909 -0.18525 0.18857 -0.40692 -0.31344 50 2PZ 0.38158 0.10759 -0.02531 -0.04401 0.12152 51 3S -0.14162 1.01695 -0.25857 0.14316 -0.05930 52 3PX 0.24460 1.41699 0.67800 -0.55113 0.76811 53 3PY -0.74468 0.47060 -1.31745 1.53244 0.53208 54 3PZ -0.99958 -0.20682 -0.09520 -0.18112 -0.27911 55 4XX 0.00627 -0.03290 -0.02126 0.03277 0.07275 56 4YY -0.01746 -0.07654 -0.06279 -0.01520 -0.12722 57 4ZZ 0.00137 0.01711 0.01718 0.01780 0.04599 58 4XY -0.00532 0.04718 0.05361 -0.02370 0.03508 59 4XZ 0.01128 -0.00838 -0.01598 -0.02546 0.02250 60 4YZ 0.00021 0.01074 0.00936 -0.01383 0.01700 61 5 C 1S -0.00248 0.02392 -0.02089 0.00303 -0.01884 62 2S 0.01894 -0.16414 -0.11206 0.09146 0.07953 63 2PX 0.03384 -0.15371 -0.38151 0.12605 -0.34834 64 2PY -0.05729 0.18722 -0.24435 0.02039 -0.10464 65 2PZ -0.52500 0.00909 0.08177 -0.00478 0.03575 66 3S 0.43371 0.62338 1.93794 -0.81830 0.36593 67 3PX 0.13922 0.13355 1.96727 -0.67198 0.98788 68 3PY 0.07440 -0.50590 1.27172 -0.02023 0.51904 69 3PZ 1.24559 -0.00221 -0.28533 0.06267 -0.05401 70 4XX 0.00330 0.00834 -0.01473 -0.02951 -0.04812 71 4YY -0.00143 0.02694 0.04197 0.02486 0.03116 72 4ZZ 0.00332 -0.02354 -0.00271 -0.00017 0.03058 73 4XY -0.02485 -0.04396 -0.02777 0.03830 -0.05820 74 4XZ 0.00093 0.00796 0.02513 0.00198 -0.00766 75 4YZ -0.00411 -0.00259 0.01740 -0.00059 0.01145 76 6 C 1S -0.00248 0.02392 0.02089 0.00303 0.01884 77 2S 0.01894 -0.16414 0.11207 0.09146 -0.07953 78 2PX 0.03384 -0.15371 0.38151 0.12604 0.34835 79 2PY 0.05729 -0.18722 -0.24435 -0.02038 -0.10464 80 2PZ 0.52500 -0.00909 0.08177 0.00478 0.03575 81 3S 0.43370 0.62338 -1.93794 -0.81829 -0.36594 82 3PX 0.13922 0.13356 -1.96726 -0.67196 -0.98788 83 3PY -0.07440 0.50589 1.27173 0.02022 0.51905 84 3PZ -1.24560 0.00221 -0.28533 -0.06267 -0.05401 85 4XX 0.00330 0.00834 0.01473 -0.02951 0.04812 86 4YY -0.00143 0.02694 -0.04196 0.02486 -0.03116 87 4ZZ 0.00332 -0.02354 0.00271 -0.00017 -0.03058 88 4XY 0.02485 0.04396 -0.02777 -0.03830 -0.05820 89 4XZ -0.00093 -0.00796 0.02513 -0.00198 -0.00766 90 4YZ -0.00411 -0.00259 -0.01740 -0.00059 -0.01145 91 7 H 1S -0.02383 -0.25564 0.02100 -0.18590 0.39260 92 2S -0.30289 0.25019 0.59784 1.09243 -0.84900 93 8 H 1S 0.06435 -0.23672 -0.27460 0.27341 0.26864 94 2S 0.06593 -0.11744 0.66036 -1.19984 -0.53456 95 9 H 1S 0.01442 -0.25423 -0.28423 -0.31234 0.15833 96 2S 0.41239 -0.11803 0.80201 1.01950 -0.41801 97 10 H 1S -0.02383 -0.25564 -0.02100 -0.18590 -0.39260 98 2S -0.30289 0.25019 -0.59784 1.09242 0.84901 99 11 H 1S -0.07108 0.06356 -0.20001 0.08327 -0.27776 100 2S 0.01523 -0.05324 1.26520 -0.31671 0.95543 101 12 H 1S -0.07108 0.06356 0.20001 0.08327 0.27776 102 2S 0.01523 -0.05324 -1.26520 -0.31669 -0.95543 103 13 H 1S 0.06435 -0.23672 0.27460 0.27341 -0.26864 104 2S 0.06593 -0.11744 -0.66036 -1.19984 0.53456 105 14 H 1S 0.01442 -0.25423 0.28423 -0.31234 -0.15833 106 2S 0.41238 -0.11803 -0.80200 1.01950 0.41802 56 57 58 59 60 V V V V V Eigenvalues -- 0.86748 0.87675 0.90708 0.91015 0.93846 1 1 C 1S -0.01629 0.01442 -0.00495 -0.01901 -0.00209 2 2S -0.31310 -0.09315 -0.37496 0.04693 -0.46420 3 2PX -0.39734 -0.06930 -0.24113 -0.11833 -0.10479 4 2PY 0.16392 -0.28356 -0.54813 0.12113 -0.43802 5 2PZ -0.09712 0.06038 -0.05263 -0.02216 0.07706 6 3S 1.61773 -0.32473 0.23014 -0.31167 0.95310 7 3PX 1.96266 0.33119 1.51847 0.89394 0.34296 8 3PY -0.79862 1.09355 1.60108 -0.31529 0.75416 9 3PZ 0.48477 -0.21117 0.16683 0.25824 -0.16231 10 4XX -0.00196 -0.03643 -0.07896 -0.01852 -0.08943 11 4YY -0.05156 0.01153 0.02712 -0.01661 0.03543 12 4ZZ 0.00866 -0.00965 -0.03164 0.02766 -0.02604 13 4XY -0.00399 -0.03076 -0.05823 -0.01042 -0.00669 14 4XZ -0.01637 0.02601 -0.03638 -0.04608 0.01638 15 4YZ 0.00582 -0.02253 0.00522 0.03182 -0.03005 16 2 C 1S -0.01756 0.00007 0.00513 0.02093 -0.00742 17 2S 0.15410 -0.15768 -0.23564 -0.65335 -0.09254 18 2PX -0.12758 -0.16603 -0.15517 -0.29647 -0.29152 19 2PY 0.26947 -0.06701 0.12862 -0.13510 -0.13113 20 2PZ 0.15119 0.15161 -0.29406 -0.09582 0.11023 21 3S -0.88220 0.47909 0.69356 0.73392 0.27337 22 3PX 1.14653 0.23465 0.75496 0.71532 0.42844 23 3PY -1.75563 0.07758 -1.04326 0.00943 0.10407 24 3PZ -0.30870 -0.17025 0.37282 -0.02782 -0.14373 25 4XX -0.06174 0.05849 -0.02984 -0.05745 0.01413 26 4YY 0.05387 -0.02318 -0.02717 -0.11391 -0.00991 27 4ZZ -0.00048 -0.05413 0.03483 0.07373 -0.03217 28 4XY 0.01339 0.04806 0.02615 0.06156 0.03989 29 4XZ -0.01838 -0.03152 0.06051 0.01405 -0.02872 30 4YZ -0.03716 0.00260 0.03384 -0.04798 0.01253 31 3 C 1S 0.01756 0.00007 -0.00513 0.02093 -0.00742 32 2S -0.15410 -0.15768 0.23565 -0.65335 -0.09254 33 2PX 0.12758 -0.16603 0.15517 -0.29647 -0.29152 34 2PY 0.26947 0.06701 0.12862 0.13511 0.13113 35 2PZ 0.15119 -0.15161 -0.29406 0.09582 -0.11023 36 3S 0.88219 0.47909 -0.69357 0.73392 0.27336 37 3PX -1.14654 0.23464 -0.75498 0.71531 0.42844 38 3PY -1.75562 -0.07759 -1.04325 -0.00944 -0.10407 39 3PZ -0.30869 0.17025 0.37282 0.02782 0.14373 40 4XX 0.06174 0.05849 0.02984 -0.05745 0.01413 41 4YY -0.05387 -0.02318 0.02717 -0.11391 -0.00991 42 4ZZ 0.00048 -0.05413 -0.03483 0.07373 -0.03217 43 4XY 0.01339 -0.04806 0.02615 -0.06156 -0.03989 44 4XZ -0.01838 0.03151 0.06051 -0.01405 0.02872 45 4YZ 0.03716 0.00260 -0.03384 -0.04798 0.01253 46 4 C 1S 0.01629 0.01442 0.00495 -0.01901 -0.00209 47 2S 0.31310 -0.09315 0.37496 0.04693 -0.46420 48 2PX 0.39734 -0.06929 0.24113 -0.11833 -0.10478 49 2PY 0.16391 0.28356 -0.54813 -0.12113 0.43802 50 2PZ -0.09712 -0.06038 -0.05263 0.02216 -0.07706 51 3S -1.61773 -0.32474 -0.23014 -0.31166 0.95309 52 3PX -1.96267 0.33117 -1.51846 0.89393 0.34296 53 3PY -0.79859 -1.09355 1.60109 0.31530 -0.75416 54 3PZ 0.48476 0.21117 0.16684 -0.25824 0.16231 55 4XX 0.00196 -0.03643 0.07896 -0.01852 -0.08943 56 4YY 0.05156 0.01153 -0.02712 -0.01661 0.03543 57 4ZZ -0.00866 -0.00965 0.03164 0.02766 -0.02604 58 4XY -0.00399 0.03076 -0.05824 0.01042 0.00669 59 4XZ -0.01637 -0.02601 -0.03638 0.04608 -0.01638 60 4YZ -0.00582 -0.02253 -0.00522 0.03182 -0.03005 61 5 C 1S -0.01969 -0.02113 -0.01057 -0.00500 -0.00187 62 2S 0.24199 0.34873 0.13537 -0.14751 -0.52480 63 2PX -0.34755 -0.51492 0.24953 -0.02140 0.24096 64 2PY -0.39272 -0.23859 -0.17112 0.05949 0.20737 65 2PZ 0.10873 0.10224 0.01044 -0.02051 -0.00791 66 3S 0.08536 -0.38450 -1.00685 0.91875 1.25928 67 3PX 1.35680 1.41726 -1.42431 0.11789 -0.24184 68 3PY 2.08371 0.45444 0.94317 -0.48639 -0.32613 69 3PZ -0.40495 -0.33877 -0.07916 0.16097 -0.05053 70 4XX -0.00961 -0.00687 -0.06191 -0.02441 0.02325 71 4YY 0.04819 0.02029 0.01963 0.00364 -0.07300 72 4ZZ 0.01936 0.04181 0.02183 0.01189 -0.02839 73 4XY 0.01743 -0.10549 0.01399 -0.04278 0.03586 74 4XZ 0.00651 0.01981 0.02105 -0.00163 -0.01087 75 4YZ -0.01917 0.00367 -0.01319 0.00922 0.00112 76 6 C 1S 0.01969 -0.02113 0.01057 -0.00499 -0.00187 77 2S -0.24199 0.34873 -0.13537 -0.14751 -0.52481 78 2PX 0.34755 -0.51491 -0.24953 -0.02140 0.24096 79 2PY -0.39272 0.23859 -0.17112 -0.05950 -0.20737 80 2PZ 0.10873 -0.10224 0.01044 0.02051 0.00791 81 3S -0.08536 -0.38449 1.00684 0.91875 1.25928 82 3PX -1.35679 1.41725 1.42432 0.11791 -0.24184 83 3PY 2.08372 -0.45444 0.94315 0.48640 0.32613 84 3PZ -0.40496 0.33876 -0.07916 -0.16097 0.05053 85 4XX 0.00961 -0.00687 0.06191 -0.02441 0.02324 86 4YY -0.04819 0.02029 -0.01963 0.00364 -0.07300 87 4ZZ -0.01936 0.04181 -0.02183 0.01189 -0.02839 88 4XY 0.01743 0.10549 0.01399 0.04278 -0.03586 89 4XZ 0.00651 -0.01981 0.02105 0.00163 0.01087 90 4YZ 0.01917 0.00367 0.01319 0.00922 0.00112 91 7 H 1S -0.24938 0.20951 0.21776 -0.19135 0.32581 92 2S 0.36522 -0.79982 -1.33452 0.39674 -1.04893 93 8 H 1S 0.00395 0.18591 -0.15206 0.32905 0.18554 94 2S 0.03325 -0.58550 0.11704 -0.82934 -0.60213 95 9 H 1S 0.17836 -0.20677 -0.28648 0.55784 -0.10392 96 2S -0.35141 0.21777 0.79848 -0.80630 0.09612 97 10 H 1S 0.24938 0.20951 -0.21775 -0.19135 0.32581 98 2S -0.36521 -0.79982 1.33451 0.39676 -1.04893 99 11 H 1S -0.21095 -0.38352 0.00373 -0.12940 0.27766 100 2S 1.42230 1.44958 -0.24182 -0.05539 -0.76904 101 12 H 1S 0.21095 -0.38352 -0.00373 -0.12940 0.27766 102 2S -1.42231 1.44957 0.24182 -0.05538 -0.76904 103 13 H 1S -0.00395 0.18591 0.15206 0.32905 0.18554 104 2S -0.03325 -0.58550 -0.11703 -0.82934 -0.60213 105 14 H 1S -0.17836 -0.20677 0.28648 0.55784 -0.10392 106 2S 0.35141 0.21778 -0.79848 -0.80631 0.09612 61 62 63 64 65 V V V V V Eigenvalues -- 0.94478 0.96802 1.04684 1.06101 1.07634 1 1 C 1S 0.01012 0.01534 0.00013 0.02371 -0.00376 2 2S -0.35830 0.69228 0.11458 0.90333 -0.31555 3 2PX 0.11858 -0.18316 -0.06523 -0.23882 -0.11228 4 2PY -0.20698 -0.04815 -0.01684 0.03642 0.39826 5 2PZ 0.03773 0.00199 0.00206 -0.01074 -0.03914 6 3S 1.72971 -2.85450 -0.21680 -3.38872 -0.86345 7 3PX -0.91952 1.36057 1.81961 1.68320 1.52224 8 3PY 0.42035 0.21478 0.13047 -0.15406 -1.80979 9 3PZ -0.15688 0.18606 -0.32569 0.22843 0.29173 10 4XX 0.02983 0.00854 0.00423 -0.00350 -0.13082 11 4YY -0.01018 0.10426 -0.05101 0.11501 0.05886 12 4ZZ -0.04045 -0.02123 0.04377 0.00427 0.04417 13 4XY -0.00589 -0.04145 0.03118 -0.06406 -0.02133 14 4XZ 0.00381 0.00581 0.11028 -0.01557 0.05423 15 4YZ -0.00232 -0.00915 -0.06585 -0.01720 -0.03515 16 2 C 1S -0.02494 -0.00648 0.02485 0.01044 0.00748 17 2S 0.70056 0.30548 0.22184 0.34203 0.11736 18 2PX 0.25986 0.11828 0.15385 0.03614 0.12183 19 2PY 0.16695 0.03670 0.14805 -0.00614 0.15310 20 2PZ 0.02830 0.19771 -0.26145 0.08198 -0.03001 21 3S -1.35869 -0.80188 -1.62921 -0.95865 -1.73507 22 3PX -0.42689 -0.20433 -0.20479 0.02765 0.44562 23 3PY -0.05363 -0.24018 -1.22518 -0.08235 -0.03082 24 3PZ -0.02427 -0.41704 1.65367 -0.37721 0.32411 25 4XX 0.05729 0.04404 0.04665 0.05993 0.00738 26 4YY 0.03160 0.02313 -0.00632 0.02242 -0.05302 27 4ZZ -0.01936 -0.02967 -0.00710 -0.01964 0.03492 28 4XY -0.03106 -0.00538 -0.00665 0.01917 0.05295 29 4XZ 0.06009 0.02367 -0.17885 0.04081 -0.05429 30 4YZ 0.03072 -0.00209 -0.01918 0.00735 0.10184 31 3 C 1S 0.02494 0.00648 0.02485 0.01044 -0.00748 32 2S -0.70056 -0.30548 0.22184 0.34203 -0.11735 33 2PX -0.25986 -0.11828 0.15384 0.03614 -0.12182 34 2PY 0.16695 0.03670 -0.14805 0.00614 0.15310 35 2PZ 0.02829 0.19771 0.26145 -0.08198 -0.03001 36 3S 1.35869 0.80188 -1.62922 -0.95865 1.73506 37 3PX 0.42689 0.20433 -0.20478 0.02765 -0.44563 38 3PY -0.05364 -0.24019 1.22519 0.08235 -0.03081 39 3PZ -0.02427 -0.41704 -1.65367 0.37721 0.32410 40 4XX -0.05729 -0.04404 0.04665 0.05993 -0.00738 41 4YY -0.03160 -0.02313 -0.00632 0.02242 0.05302 42 4ZZ 0.01936 0.02967 -0.00710 -0.01964 -0.03492 43 4XY -0.03106 -0.00538 0.00665 -0.01917 0.05295 44 4XZ 0.06009 0.02366 0.17885 -0.04080 -0.05429 45 4YZ -0.03072 0.00209 -0.01918 0.00735 -0.10184 46 4 C 1S -0.01012 -0.01534 0.00013 0.02371 0.00377 47 2S 0.35830 -0.69228 0.11457 0.90333 0.31555 48 2PX -0.11858 0.18316 -0.06523 -0.23882 0.11228 49 2PY -0.20698 -0.04816 0.01683 -0.03642 0.39826 50 2PZ 0.03773 0.00199 -0.00206 0.01074 -0.03914 51 3S -1.72971 2.85450 -0.21679 -3.38873 0.86343 52 3PX 0.91952 -1.36057 1.81961 1.68321 -1.52224 53 3PY 0.42034 0.21479 -0.13047 0.15405 -1.80978 54 3PZ -0.15688 0.18606 0.32569 -0.22843 0.29173 55 4XX -0.02983 -0.00854 0.00423 -0.00350 0.13082 56 4YY 0.01018 -0.10426 -0.05101 0.11501 -0.05886 57 4ZZ 0.04045 0.02123 0.04377 0.00427 -0.04417 58 4XY -0.00589 -0.04145 -0.03118 0.06406 -0.02133 59 4XZ 0.00381 0.00581 -0.11028 0.01557 0.05423 60 4YZ 0.00232 0.00915 -0.06585 -0.01720 0.03515 61 5 C 1S 0.00773 -0.02574 -0.00520 -0.02233 0.00528 62 2S 0.14454 -0.65564 0.06434 -0.80372 0.37742 63 2PX -0.10732 0.33995 0.24173 -0.16370 0.23206 64 2PY 0.17864 -0.40965 0.16260 0.21079 0.03364 65 2PZ -0.00188 0.01986 -0.00019 0.00127 -0.00682 66 3S -0.48145 1.92716 1.66748 3.41666 0.12049 67 3PX 0.86706 -1.93803 -0.20023 0.83750 -1.46342 68 3PY -1.58032 2.97815 -1.05491 -1.37554 1.93656 69 3PZ 0.12240 -0.22697 -0.18867 0.07099 -0.17932 70 4XX 0.04632 -0.13530 -0.02669 -0.05083 0.04488 71 4YY -0.00777 0.01097 0.04322 -0.07442 0.03570 72 4ZZ -0.00525 0.02008 -0.01198 0.01437 -0.04338 73 4XY -0.01282 0.01388 -0.05914 -0.11930 -0.02829 74 4XZ -0.00304 0.01200 0.04055 0.00162 0.00455 75 4YZ -0.00565 -0.00672 -0.02959 0.02113 0.08654 76 6 C 1S -0.00773 0.02574 -0.00520 -0.02233 -0.00528 77 2S -0.14454 0.65564 0.06434 -0.80372 -0.37742 78 2PX 0.10733 -0.33996 0.24173 -0.16370 -0.23205 79 2PY 0.17864 -0.40965 -0.16260 -0.21079 0.03364 80 2PZ -0.00188 0.01986 0.00020 -0.00127 -0.00682 81 3S 0.48145 -1.92716 1.66748 3.41666 -0.12046 82 3PX -0.86708 1.93805 -0.20022 0.83750 1.46344 83 3PY -1.58031 2.97813 1.05491 1.37552 1.93656 84 3PZ 0.12240 -0.22697 0.18867 -0.07099 -0.17932 85 4XX -0.04632 0.13530 -0.02669 -0.05083 -0.04488 86 4YY 0.00777 -0.01097 0.04322 -0.07442 -0.03570 87 4ZZ 0.00525 -0.02008 -0.01198 0.01437 0.04338 88 4XY -0.01282 0.01388 0.05914 0.11929 -0.02829 89 4XZ -0.00304 0.01200 -0.04055 -0.00162 0.00455 90 4YZ 0.00565 0.00672 -0.02959 0.02113 -0.08654 91 7 H 1S 0.14572 0.09880 -0.09285 0.26379 0.49002 92 2S -0.64108 0.12277 0.06855 0.48477 0.72527 93 8 H 1S -0.55276 -0.15811 0.53921 -0.06225 0.00730 94 2S 0.99465 0.23741 0.52931 0.07898 0.17423 95 9 H 1S 0.35476 0.17861 -0.19179 0.01549 0.04766 96 2S -0.65112 -0.65636 -0.23370 0.41205 0.05547 97 10 H 1S -0.14572 -0.09880 -0.09285 0.26379 -0.49002 98 2S 0.64108 -0.12277 0.06855 0.48477 -0.72527 99 11 H 1S 0.06423 -0.07256 -0.18288 -0.20166 -0.10264 100 2S 0.02656 -0.42235 -0.39037 -0.22562 -0.14463 101 12 H 1S -0.06423 0.07256 -0.18287 -0.20166 0.10264 102 2S -0.02656 0.42235 -0.39037 -0.22562 0.14462 103 13 H 1S 0.55276 0.15811 0.53920 -0.06225 -0.00730 104 2S -0.99465 -0.23742 0.52931 0.07898 -0.17422 105 14 H 1S -0.35476 -0.17861 -0.19179 0.01549 -0.04767 106 2S 0.65112 0.65636 -0.23370 0.41205 -0.05547 66 67 68 69 70 V V V V V Eigenvalues -- 1.16828 1.23549 1.34778 1.36554 1.41142 1 1 C 1S -0.01776 0.01843 0.00231 -0.04516 -0.00903 2 2S -0.76461 0.06717 0.22351 -0.76946 -0.15213 3 2PX 0.17624 0.05244 0.02198 -0.00508 -0.18674 4 2PY 0.13042 0.08257 -0.14534 0.13768 -0.05410 5 2PZ 0.00272 -0.01167 0.06751 0.01337 -0.03253 6 3S 2.04081 -0.68826 -0.83529 3.31399 2.55424 7 3PX -1.01715 -0.61009 0.66095 1.00246 -0.17453 8 3PY -0.02063 -0.91161 1.25657 -2.36800 -1.20819 9 3PZ -0.07198 0.06803 0.06875 0.47675 0.09207 10 4XX -0.02974 -0.02002 -0.01535 -0.06362 -0.00970 11 4YY -0.07543 0.11250 -0.01235 -0.00264 -0.02496 12 4ZZ 0.01884 -0.08933 0.03478 0.01901 0.02519 13 4XY 0.05233 0.03854 -0.01520 0.00014 0.09701 14 4XZ 0.01918 0.00275 0.29905 -0.13105 0.13714 15 4YZ -0.00823 0.04902 0.14846 0.09071 -0.20344 16 2 C 1S -0.02573 -0.06242 0.02579 0.05429 -0.05716 17 2S -0.19144 -1.11085 0.36999 0.86097 -0.74073 18 2PX -0.07910 0.20703 -0.08540 0.10599 0.05872 19 2PY 0.01047 0.03034 0.03181 -0.14106 -0.06167 20 2PZ -0.04063 0.03390 -0.01449 0.04997 0.03988 21 3S 0.91744 2.38677 -0.56846 -3.24394 1.88145 22 3PX 0.30356 -0.31553 0.16560 1.05674 0.51659 23 3PY -0.14845 0.58036 -0.52344 -0.27456 -0.68225 24 3PZ 0.05213 0.04994 -0.16122 -0.20896 -0.11452 25 4XX -0.04334 -0.03842 0.06758 0.04724 0.00352 26 4YY -0.00736 -0.08712 -0.03665 0.03327 -0.09776 27 4ZZ 0.00219 -0.04846 0.02871 0.02927 -0.01124 28 4XY -0.01103 0.01991 -0.05053 0.23736 -0.02454 29 4XZ -0.01349 0.03498 -0.08023 0.14498 -0.14891 30 4YZ 0.03141 -0.00350 0.14581 0.04250 0.21722 31 3 C 1S 0.02573 -0.06242 -0.02579 0.05429 0.05716 32 2S 0.19144 -1.11085 -0.37000 0.86097 0.74073 33 2PX 0.07910 0.20703 0.08540 0.10600 -0.05872 34 2PY 0.01047 -0.03034 0.03181 0.14106 -0.06167 35 2PZ -0.04063 -0.03390 -0.01449 -0.04997 0.03988 36 3S -0.91744 2.38677 0.56849 -3.24392 -1.88146 37 3PX -0.30356 -0.31554 -0.16561 1.05675 -0.51660 38 3PY -0.14845 -0.58036 -0.52344 0.27455 -0.68224 39 3PZ 0.05213 -0.04994 -0.16123 0.20896 -0.11453 40 4XX 0.04334 -0.03842 -0.06758 0.04723 -0.00351 41 4YY 0.00736 -0.08712 0.03665 0.03327 0.09776 42 4ZZ -0.00219 -0.04846 -0.02871 0.02926 0.01124 43 4XY -0.01103 -0.01991 -0.05053 -0.23736 -0.02454 44 4XZ -0.01349 -0.03498 -0.08023 -0.14498 -0.14891 45 4YZ -0.03141 -0.00350 -0.14581 0.04250 -0.21722 46 4 C 1S 0.01776 0.01843 -0.00231 -0.04516 0.00903 47 2S 0.76461 0.06717 -0.22350 -0.76946 0.15212 48 2PX -0.17624 0.05244 -0.02198 -0.00508 0.18674 49 2PY 0.13042 -0.08257 -0.14534 -0.13768 -0.05411 50 2PZ 0.00272 0.01167 0.06751 -0.01337 -0.03253 51 3S -2.04081 -0.68827 0.83525 3.31399 -2.55423 52 3PX 1.01715 -0.61008 -0.66095 1.00248 0.17453 53 3PY -0.02065 0.91161 1.25655 2.36800 -1.20819 54 3PZ -0.07198 -0.06803 0.06875 -0.47675 0.09206 55 4XX 0.02974 -0.02002 0.01535 -0.06362 0.00970 56 4YY 0.07543 0.11250 0.01235 -0.00264 0.02496 57 4ZZ -0.01884 -0.08933 -0.03478 0.01901 -0.02519 58 4XY 0.05233 -0.03854 -0.01520 -0.00014 0.09701 59 4XZ 0.01918 -0.00275 0.29905 0.13105 0.13714 60 4YZ 0.00823 0.04902 -0.14846 0.09071 0.20344 61 5 C 1S -0.03091 0.00315 0.01583 0.01040 -0.02938 62 2S -0.92443 0.22420 0.25977 0.43139 -0.57213 63 2PX 0.01156 0.23251 0.00827 0.11065 -0.17465 64 2PY 0.07056 0.18287 -0.04183 0.21953 -0.01388 65 2PZ -0.01733 -0.04575 0.03565 -0.03176 0.00813 66 3S 3.43648 -0.14421 -2.21884 -0.86817 3.22633 67 3PX -0.65202 -1.08684 -1.06151 -1.38692 3.18794 68 3PY -0.47405 -0.68974 -0.47284 -0.91530 1.08509 69 3PZ 0.05761 0.22461 0.07794 0.37440 -0.31360 70 4XX -0.08112 0.00597 -0.03550 -0.08260 0.01782 71 4YY -0.01228 0.09275 0.05852 0.09752 0.01715 72 4ZZ -0.01162 -0.08753 -0.01495 0.02606 -0.03582 73 4XY -0.07521 -0.00688 0.00603 0.00089 0.06744 74 4XZ 0.05352 0.02775 -0.24562 -0.00536 0.10667 75 4YZ 0.08897 -0.02262 0.30706 0.01633 0.14066 76 6 C 1S 0.03091 0.00315 -0.01583 0.01040 0.02938 77 2S 0.92443 0.22420 -0.25977 0.43139 0.57213 78 2PX -0.01156 0.23251 -0.00827 0.11065 0.17465 79 2PY 0.07057 -0.18287 -0.04183 -0.21953 -0.01388 80 2PZ -0.01733 0.04575 0.03565 0.03176 0.00813 81 3S -3.43648 -0.14422 2.21885 -0.86816 -3.22633 82 3PX 0.65202 -1.08684 1.06152 -1.38689 -3.18793 83 3PY -0.47406 0.68975 -0.47286 0.91531 1.08512 84 3PZ 0.05761 -0.22461 0.07795 -0.37440 -0.31360 85 4XX 0.08112 0.00597 0.03550 -0.08260 -0.01782 86 4YY 0.01229 0.09275 -0.05852 0.09752 -0.01715 87 4ZZ 0.01162 -0.08753 0.01495 0.02606 0.03582 88 4XY -0.07521 0.00688 0.00603 -0.00089 0.06744 89 4XZ 0.05352 -0.02775 -0.24562 0.00536 0.10667 90 4YZ -0.08897 -0.02262 -0.30706 0.01632 -0.14066 91 7 H 1S -0.20427 0.33819 -0.19442 0.27055 0.08059 92 2S -0.24007 0.29806 -0.38823 0.55639 0.18701 93 8 H 1S -0.09309 -0.28421 0.05496 0.06371 -0.18160 94 2S -0.09349 -0.26977 0.13581 0.09675 -0.30948 95 9 H 1S 0.08381 -0.28918 -0.14986 0.19935 0.23067 96 2S 0.20549 -0.39611 -0.14740 0.32759 0.20103 97 10 H 1S 0.20427 0.33819 0.19442 0.27056 -0.08059 98 2S 0.24007 0.29806 0.38822 0.55639 -0.18701 99 11 H 1S -0.52918 -0.26178 -0.09906 -0.28757 0.49777 100 2S -0.71510 -0.63729 -0.19265 -0.50658 0.92154 101 12 H 1S 0.52918 -0.26178 0.09906 -0.28757 -0.49777 102 2S 0.71510 -0.63729 0.19265 -0.50657 -0.92154 103 13 H 1S 0.09310 -0.28421 -0.05496 0.06371 0.18160 104 2S 0.09349 -0.26977 -0.13581 0.09675 0.30948 105 14 H 1S -0.08381 -0.28918 0.14985 0.19935 -0.23067 106 2S -0.20549 -0.39611 0.14740 0.32759 -0.20103 71 72 73 74 75 V V V V V Eigenvalues -- 1.49506 1.51541 1.58323 1.62075 1.72416 1 1 C 1S -0.01822 -0.00277 -0.01037 0.00919 0.00034 2 2S -0.35244 -0.01936 -0.27607 0.34371 0.23271 3 2PX -0.05962 -0.01589 -0.14206 0.07298 0.17072 4 2PY 0.05749 0.02155 0.11053 -0.18637 -0.01263 5 2PZ 0.00552 0.11457 0.07044 0.05176 0.00315 6 3S 2.31886 0.07756 2.05820 -1.21923 -0.46928 7 3PX 0.10720 0.08184 -0.93083 0.43989 -0.42107 8 3PY -1.38232 -0.10467 -1.74933 2.18149 0.11253 9 3PZ 0.01534 0.00943 0.07125 -0.38782 -0.07180 10 4XX -0.04769 -0.05466 0.02208 0.07372 -0.14214 11 4YY 0.03476 0.06276 0.06767 0.07561 -0.01423 12 4ZZ 0.01501 -0.01034 -0.08829 -0.17708 0.15439 13 4XY 0.04094 0.00649 0.02467 -0.05398 0.31625 14 4XZ 0.07755 0.26420 -0.03646 -0.10710 -0.06256 15 4YZ 0.13874 0.38328 0.30547 0.17520 0.01783 16 2 C 1S 0.00918 0.01132 -0.03784 -0.01014 -0.01155 17 2S 0.04261 0.14236 -0.58174 -0.16069 -0.14418 18 2PX 0.09423 -0.04755 0.13546 0.06042 -0.12296 19 2PY 0.03384 0.00396 -0.02202 0.17560 0.23378 20 2PZ -0.08102 0.02723 -0.01345 -0.06829 -0.01550 21 3S -1.13651 -0.38202 1.06665 0.50880 0.50915 22 3PX 0.30685 0.11406 -0.15353 -0.64132 -0.06758 23 3PY -0.05444 -0.00873 0.15344 -0.74785 -0.16073 24 3PZ 0.42720 -0.26577 0.07040 0.91690 0.18163 25 4XX 0.00044 -0.04719 -0.15986 0.19508 -0.28650 26 4YY -0.05189 0.05130 0.12627 0.00013 0.26476 27 4ZZ 0.05250 -0.00198 -0.01380 -0.21274 0.04593 28 4XY 0.01434 -0.04043 0.00692 0.34202 0.17520 29 4XZ -0.10690 -0.00380 0.18008 0.27877 -0.00435 30 4YZ 0.12147 0.08718 -0.30132 -0.07263 0.01430 31 3 C 1S -0.00918 0.01132 0.03784 -0.01014 -0.01155 32 2S -0.04261 0.14235 0.58174 -0.16070 -0.14418 33 2PX -0.09423 -0.04755 -0.13546 0.06042 -0.12296 34 2PY 0.03384 -0.00396 -0.02202 -0.17560 -0.23378 35 2PZ -0.08102 -0.02723 -0.01345 0.06829 0.01550 36 3S 1.13652 -0.38202 -1.06665 0.50884 0.50913 37 3PX -0.30685 0.11406 0.15352 -0.64131 -0.06757 38 3PY -0.05444 0.00874 0.15344 0.74785 0.16073 39 3PZ 0.42720 0.26577 0.07039 -0.91690 -0.18164 40 4XX -0.00045 -0.04719 0.15986 0.19507 -0.28651 41 4YY 0.05189 0.05129 -0.12627 0.00013 0.26476 42 4ZZ -0.05250 -0.00198 0.01380 -0.21274 0.04593 43 4XY 0.01435 0.04043 0.00692 -0.34203 -0.17519 44 4XZ -0.10690 0.00380 0.18009 -0.27877 0.00435 45 4YZ -0.12147 0.08719 0.30132 -0.07263 0.01430 46 4 C 1S 0.01822 -0.00277 0.01037 0.00919 0.00034 47 2S 0.35244 -0.01936 0.27607 0.34371 0.23271 48 2PX 0.05962 -0.01589 0.14206 0.07298 0.17072 49 2PY 0.05749 -0.02155 0.11053 0.18637 0.01263 50 2PZ 0.00552 -0.11457 0.07044 -0.05176 -0.00315 51 3S -2.31887 0.07756 -2.05820 -1.21922 -0.46927 52 3PX -0.10722 0.08185 0.93082 0.43986 -0.42107 53 3PY -1.38232 0.10467 -1.74936 -2.18149 -0.11251 54 3PZ 0.01534 -0.00943 0.07125 0.38782 0.07180 55 4XX 0.04769 -0.05466 -0.02208 0.07372 -0.14215 56 4YY -0.03476 0.06276 -0.06767 0.07561 -0.01423 57 4ZZ -0.01501 -0.01034 0.08829 -0.17708 0.15439 58 4XY 0.04093 -0.00649 0.02466 0.05398 -0.31625 59 4XZ 0.07755 -0.26420 -0.03646 0.10710 0.06256 60 4YZ -0.13873 0.38329 -0.30547 0.17521 0.01783 61 5 C 1S -0.02986 -0.00102 -0.02839 -0.01445 -0.00221 62 2S -0.54953 -0.05019 -0.41454 -0.17183 0.17764 63 2PX -0.05678 -0.06050 -0.05049 0.08967 -0.06194 64 2PY 0.02552 -0.00522 0.02361 -0.14214 0.16951 65 2PZ 0.11447 -0.11734 0.00985 0.01637 -0.00090 66 3S 3.25731 0.04946 3.34501 1.24989 -0.19341 67 3PX 1.65810 0.08080 2.54629 0.92996 0.09055 68 3PY 1.14920 -0.02890 0.58741 0.35875 -0.14534 69 3PZ -0.21432 0.00667 -0.27211 -0.19546 -0.02650 70 4XX -0.04761 0.09202 -0.02001 -0.00753 0.15961 71 4YY -0.07991 -0.03432 0.04591 0.00862 -0.31691 72 4ZZ 0.12364 -0.04641 -0.00749 -0.05605 0.17276 73 4XY -0.06264 0.04592 0.00088 -0.05745 -0.10392 74 4XZ -0.36353 0.39362 -0.13444 0.01727 -0.03166 75 4YZ -0.39241 -0.02084 0.23078 0.04110 0.04982 76 6 C 1S 0.02986 -0.00102 0.02839 -0.01445 -0.00221 77 2S 0.54953 -0.05019 0.41454 -0.17184 0.17763 78 2PX 0.05678 -0.06050 0.05049 0.08967 -0.06195 79 2PY 0.02552 0.00522 0.02361 0.14214 -0.16951 80 2PZ 0.11447 0.11734 0.00985 -0.01637 0.00090 81 3S -3.25731 0.04947 -3.34500 1.24991 -0.19339 82 3PX -1.65808 0.08081 -2.54628 0.92998 0.09056 83 3PY 1.14921 0.02889 0.58743 -0.35876 0.14534 84 3PZ -0.21432 -0.00667 -0.27210 0.19546 0.02650 85 4XX 0.04761 0.09202 0.02001 -0.00753 0.15961 86 4YY 0.07991 -0.03432 -0.04591 0.00862 -0.31691 87 4ZZ -0.12364 -0.04641 0.00749 -0.05605 0.17276 88 4XY -0.06264 -0.04592 0.00088 0.05745 0.10392 89 4XZ -0.36353 -0.39362 -0.13445 -0.01727 0.03166 90 4YZ 0.39242 -0.02084 -0.23077 0.04110 0.04982 91 7 H 1S 0.07538 0.01405 0.21692 -0.39257 -0.01661 92 2S 0.27882 0.04036 0.50084 -0.80118 0.06004 93 8 H 1S 0.05592 0.03481 -0.10710 0.14519 -0.02492 94 2S 0.19481 -0.03336 -0.04693 0.38825 0.05258 95 9 H 1S 0.01823 0.11382 0.13979 -0.20538 -0.10890 96 2S 0.19542 0.12009 0.20080 -0.22950 -0.09064 97 10 H 1S -0.07538 0.01405 -0.21692 -0.39257 -0.01661 98 2S -0.27882 0.04036 -0.50084 -0.80118 0.06004 99 11 H 1S 0.15631 -0.01470 0.29297 0.19439 -0.01443 100 2S 0.38443 0.04313 0.63028 0.22397 0.06169 101 12 H 1S -0.15631 -0.01470 -0.29297 0.19439 -0.01443 102 2S -0.38443 0.04314 -0.63028 0.22398 0.06169 103 13 H 1S -0.05592 0.03481 0.10710 0.14519 -0.02492 104 2S -0.19481 -0.03336 0.04694 0.38825 0.05258 105 14 H 1S -0.01823 0.11382 -0.13979 -0.20538 -0.10890 106 2S -0.19542 0.12009 -0.20080 -0.22950 -0.09064 76 77 78 79 80 V V V V V Eigenvalues -- 1.75278 1.85146 1.87240 1.87533 1.93261 1 1 C 1S 0.04539 -0.01042 -0.01583 0.02832 0.00256 2 2S 0.57829 0.04784 -0.02437 0.25563 -0.06618 3 2PX 0.04027 -0.00760 0.05269 -0.00688 0.11643 4 2PY 0.02612 0.03474 -0.12613 -0.02719 -0.04461 5 2PZ -0.00464 -0.02917 -0.01063 0.01033 0.00047 6 3S -5.25090 0.00107 1.63712 -0.90958 0.00971 7 3PX -0.56541 0.16592 -0.17121 -0.47771 -0.26893 8 3PY 2.55101 0.35664 -1.53776 0.50168 -0.19564 9 3PZ -0.13076 0.27053 0.21583 -0.10821 0.17740 10 4XX 0.03497 -0.21948 0.07175 -0.18153 0.11860 11 4YY -0.05407 0.24491 -0.33899 -0.02962 -0.26343 12 4ZZ -0.01152 -0.03274 0.25899 0.28513 0.15065 13 4XY 0.00664 0.02758 0.26525 -0.11339 0.00765 14 4XZ 0.08429 0.27272 0.06521 0.05741 0.20757 15 4YZ -0.08842 -0.29857 -0.05961 0.01579 -0.07783 16 2 C 1S -0.12575 -0.00036 0.02676 -0.03853 0.02364 17 2S -1.42493 0.02633 0.60354 -0.13667 -0.29754 18 2PX -0.07567 0.00324 -0.08749 0.03324 0.07740 19 2PY -0.05325 0.06393 -0.04942 -0.07034 0.08581 20 2PZ 0.00675 0.03685 -0.03863 -0.04052 0.07968 21 3S 6.97037 -0.19737 -2.45650 1.10077 0.11152 22 3PX -0.87631 0.06682 0.94951 -0.37489 0.00265 23 3PY -1.02365 -0.04373 0.74587 0.34931 0.04031 24 3PZ -0.83614 -0.91132 0.14322 -0.03639 -0.70912 25 4XX -0.02220 0.19623 -0.34810 0.20017 0.01264 26 4YY 0.08613 -0.06390 0.14353 -0.39288 0.22307 27 4ZZ -0.09639 -0.14160 0.17510 0.20948 -0.17357 28 4XY -0.09969 0.23988 -0.18560 0.10067 0.09921 29 4XZ -0.11878 -0.02299 -0.22213 -0.01187 0.06260 30 4YZ -0.09863 0.22979 -0.22115 -0.04291 0.24236 31 3 C 1S 0.12575 -0.00036 -0.02676 -0.03853 0.02364 32 2S 1.42493 0.02633 -0.60353 -0.13670 -0.29754 33 2PX 0.07567 0.00323 0.08749 0.03324 0.07741 34 2PY -0.05325 -0.06393 -0.04942 0.07034 -0.08581 35 2PZ 0.00675 -0.03684 -0.03863 0.04052 -0.07968 36 3S -6.97037 -0.19736 2.45645 1.10089 0.11152 37 3PX 0.87630 0.06682 -0.94948 -0.37494 0.00265 38 3PY -1.02365 0.04373 0.74590 -0.34928 -0.04031 39 3PZ -0.83613 0.91132 0.14322 0.03640 0.70912 40 4XX 0.02221 0.19622 0.34809 0.20018 0.01264 41 4YY -0.08613 -0.06389 -0.14351 -0.39289 0.22307 42 4ZZ 0.09638 -0.14160 -0.17511 0.20947 -0.17357 43 4XY -0.09969 -0.23988 -0.18560 -0.10069 -0.09921 44 4XZ -0.11878 0.02300 -0.22213 0.01186 -0.06260 45 4YZ 0.09863 0.22978 0.22115 -0.04290 0.24236 46 4 C 1S -0.04539 -0.01042 0.01583 0.02832 0.00256 47 2S -0.57829 0.04784 0.02436 0.25564 -0.06618 48 2PX -0.04027 -0.00760 -0.05269 -0.00688 0.11643 49 2PY 0.02612 -0.03474 -0.12613 0.02719 0.04461 50 2PZ -0.00464 0.02917 -0.01063 -0.01033 -0.00047 51 3S 5.25090 0.00105 -1.63708 -0.90966 0.00971 52 3PX 0.56543 0.16592 0.17122 -0.47771 -0.26893 53 3PY 2.55101 -0.35664 -1.53774 -0.50175 0.19564 54 3PZ -0.13076 -0.27053 0.21583 0.10822 -0.17740 55 4XX -0.03497 -0.21948 -0.07174 -0.18153 0.11860 56 4YY 0.05407 0.24491 0.33899 -0.02961 -0.26343 57 4ZZ 0.01152 -0.03274 -0.25900 0.28512 0.15065 58 4XY 0.00664 -0.02758 0.26525 0.11341 -0.00765 59 4XZ 0.08429 -0.27272 0.06521 -0.05741 -0.20758 60 4YZ 0.08842 -0.29857 0.05961 0.01579 -0.07784 61 5 C 1S 0.04167 -0.01186 -0.02433 0.01325 0.01199 62 2S 0.80189 0.03690 -0.15615 0.30601 -0.08926 63 2PX 0.14848 -0.00363 0.11946 0.18078 0.07423 64 2PY 0.00691 -0.05468 -0.08279 -0.01077 -0.06109 65 2PZ 0.04285 -0.02583 -0.00948 -0.03230 -0.01447 66 3S -5.11023 0.33163 2.50582 -0.43525 -0.35541 67 3PX -3.41977 -0.02656 0.98755 0.14170 0.08317 68 3PY -1.84120 -0.05629 1.03852 0.28039 0.22964 69 3PZ 0.31163 0.07708 -0.16933 -0.07277 -0.06886 70 4XX -0.03247 0.16673 0.02101 -0.18420 -0.33374 71 4YY -0.00442 -0.05903 0.08630 -0.17246 0.17021 72 4ZZ -0.00983 -0.10437 -0.02418 0.45919 0.14028 73 4XY -0.03590 0.18319 0.08137 -0.04970 -0.31117 74 4XZ -0.17277 -0.05263 0.00023 0.09813 0.00019 75 4YZ -0.10455 -0.16343 -0.02748 0.01779 -0.14337 76 6 C 1S -0.04167 -0.01186 0.02433 0.01325 0.01199 77 2S -0.80189 0.03690 0.15614 0.30601 -0.08926 78 2PX -0.14848 -0.00363 -0.11947 0.18077 0.07423 79 2PY 0.00691 0.05468 -0.08279 0.01077 0.06109 80 2PZ 0.04285 0.02583 -0.00948 0.03230 0.01447 81 3S 5.11023 0.33163 -2.50579 -0.43537 -0.35541 82 3PX 3.41975 -0.02656 -0.98755 0.14165 0.08316 83 3PY -1.84123 0.05629 1.03854 -0.28034 -0.22964 84 3PZ 0.31163 -0.07708 -0.16934 0.07276 0.06886 85 4XX 0.03247 0.16673 -0.02100 -0.18420 -0.33374 86 4YY 0.00442 -0.05902 -0.08630 -0.17246 0.17020 87 4ZZ 0.00983 -0.10437 0.02416 0.45919 0.14028 88 4XY -0.03590 -0.18319 0.08137 0.04970 0.31118 89 4XZ -0.17277 0.05263 0.00024 -0.09813 -0.00019 90 4YZ 0.10455 -0.16343 0.02748 0.01779 -0.14337 91 7 H 1S -0.02835 -0.32088 0.43756 -0.00647 0.24239 92 2S -0.39057 -0.08784 0.35007 -0.09804 0.06608 93 8 H 1S -0.57311 -0.21352 -0.01890 -0.24845 -0.03017 94 2S -0.48346 -0.14741 -0.03882 0.02887 -0.15402 95 9 H 1S 0.29934 0.27616 -0.12720 -0.21876 0.26671 96 2S 0.15487 0.27769 -0.04662 -0.02400 0.13271 97 10 H 1S 0.02834 -0.32087 -0.43756 -0.00649 0.24239 98 2S 0.39057 -0.08784 -0.35007 -0.09806 0.06608 99 11 H 1S -0.36868 -0.25621 0.01219 0.26198 0.40004 100 2S -0.93941 -0.01727 0.31260 0.13476 0.01076 101 12 H 1S 0.36868 -0.25621 -0.01221 0.26198 0.40003 102 2S 0.93941 -0.01727 -0.31261 0.13475 0.01076 103 13 H 1S 0.57311 -0.21352 0.01891 -0.24845 -0.03017 104 2S 0.48346 -0.14741 0.03882 0.02887 -0.15402 105 14 H 1S -0.29934 0.27616 0.12721 -0.21876 0.26671 106 2S -0.15486 0.27769 0.04662 -0.02400 0.13271 81 82 83 84 85 V V V V V Eigenvalues -- 1.96223 2.00910 2.04287 2.06398 2.16608 1 1 C 1S 0.00442 -0.01170 0.02948 0.00751 0.02854 2 2S 0.32683 -0.54645 0.46288 -0.15424 0.33509 3 2PX 0.11727 0.16670 0.04588 -0.11769 -0.03459 4 2PY -0.00652 0.26879 -0.12508 0.09957 -0.15163 5 2PZ 0.01923 0.00850 0.03997 -0.07249 0.03743 6 3S -0.86846 0.74314 -2.47105 0.13603 -0.09049 7 3PX -0.25859 -0.22799 -0.12802 0.01724 0.11049 8 3PY 0.88544 -0.50234 1.16028 0.02909 0.18029 9 3PZ -0.10637 0.13223 -0.39361 -0.07688 0.15622 10 4XX -0.31497 0.07715 0.04379 -0.00445 -0.25589 11 4YY 0.32751 0.06787 -0.22077 0.13362 -0.07820 12 4ZZ 0.00457 -0.26374 0.15573 -0.13190 0.44764 13 4XY 0.28569 0.13917 -0.02294 -0.09966 -0.20594 14 4XZ -0.13398 0.08163 -0.25026 -0.14220 -0.18000 15 4YZ 0.06948 -0.10967 0.40065 0.13585 -0.18882 16 2 C 1S -0.03860 0.00084 -0.04919 0.00159 0.00555 17 2S 0.06173 0.24569 -0.45810 -0.24443 0.03001 18 2PX -0.21193 -0.00024 -0.05323 0.02686 -0.03460 19 2PY 0.09320 -0.16801 -0.03950 0.09934 0.08554 20 2PZ -0.01304 0.00995 0.04392 0.00706 0.01027 21 3S 1.23476 -0.35929 2.54695 0.15834 -0.09737 22 3PX 0.03800 0.19817 -0.73842 -0.30680 0.07864 23 3PY -0.39673 0.30197 -0.35873 -0.12374 0.09967 24 3PZ -0.18013 -0.36125 0.14563 0.00397 -0.15837 25 4XX -0.14731 0.20960 -0.10801 0.24250 0.09513 26 4YY 0.04563 -0.20362 -0.11949 0.05571 -0.09168 27 4ZZ 0.10321 -0.01546 0.24958 -0.29646 0.01120 28 4XY 0.23917 -0.07688 -0.03924 -0.22875 0.27483 29 4XZ -0.15623 0.03923 0.01913 -0.10496 -0.03417 30 4YZ 0.02802 -0.14904 0.34991 0.40095 -0.17023 31 3 C 1S 0.03860 0.00084 0.04919 0.00159 -0.00555 32 2S -0.06173 0.24569 0.45809 -0.24444 -0.03001 33 2PX 0.21193 -0.00024 0.05323 0.02686 0.03460 34 2PY 0.09320 0.16801 -0.03950 -0.09934 0.08554 35 2PZ -0.01304 -0.00995 0.04392 -0.00706 0.01027 36 3S -1.23476 -0.35929 -2.54694 0.15835 0.09737 37 3PX -0.03801 0.19817 0.73841 -0.30680 -0.07864 38 3PY -0.39673 -0.30197 -0.35873 0.12374 0.09967 39 3PZ -0.18014 0.36125 0.14562 -0.00397 -0.15837 40 4XX 0.14731 0.20960 0.10801 0.24251 -0.09513 41 4YY -0.04563 -0.20362 0.11949 0.05571 0.09167 42 4ZZ -0.10321 -0.01547 -0.24958 -0.29646 -0.01119 43 4XY 0.23917 0.07687 -0.03924 0.22875 0.27483 44 4XZ -0.15623 -0.03923 0.01913 0.10496 -0.03416 45 4YZ -0.02802 -0.14904 -0.34991 0.40095 0.17023 46 4 C 1S -0.00442 -0.01170 -0.02948 0.00751 -0.02854 47 2S -0.32682 -0.54645 -0.46288 -0.15424 -0.33508 48 2PX -0.11727 0.16670 -0.04588 -0.11769 0.03459 49 2PY -0.00652 -0.26879 -0.12508 -0.09956 -0.15163 50 2PZ 0.01923 -0.00850 0.03997 0.07249 0.03743 51 3S 0.86845 0.74314 2.47105 0.13602 0.09049 52 3PX 0.25859 -0.22799 0.12804 0.01723 -0.11049 53 3PY 0.88544 0.50234 1.16027 -0.02909 0.18029 54 3PZ -0.10637 -0.13223 -0.39360 0.07689 0.15622 55 4XX 0.31497 0.07714 -0.04379 -0.00445 0.25588 56 4YY -0.32751 0.06787 0.22077 0.13361 0.07820 57 4ZZ -0.00457 -0.26374 -0.15573 -0.13190 -0.44764 58 4XY 0.28568 -0.13917 -0.02293 0.09966 -0.20595 59 4XZ -0.13398 -0.08163 -0.25026 0.14221 -0.18000 60 4YZ -0.06948 -0.10967 -0.40065 0.13585 0.18882 61 5 C 1S 0.00075 -0.01391 0.00306 0.00726 -0.02847 62 2S 0.26294 0.07644 0.11018 0.33718 -0.50303 63 2PX 0.08395 0.01150 -0.03106 0.09796 -0.27745 64 2PY 0.22208 0.13157 -0.04004 0.14503 0.05941 65 2PZ -0.03968 -0.02089 0.00264 0.00336 -0.02064 66 3S -1.17135 -0.36157 -1.47944 -0.29067 1.11665 67 3PX -0.36538 0.06320 -1.14947 -0.22226 0.68658 68 3PY -0.43821 -0.16308 -0.24600 -0.16030 0.48571 69 3PZ 0.07731 0.01372 0.16723 0.04183 -0.17286 70 4XX -0.26011 0.21720 0.12583 0.03105 0.20390 71 4YY 0.19476 -0.23096 0.02430 -0.22103 -0.01423 72 4ZZ 0.06017 -0.05713 -0.18451 0.22667 -0.27767 73 4XY -0.13042 -0.45937 0.10583 -0.03399 -0.08288 74 4XZ 0.06231 0.06921 0.08763 -0.09032 -0.26113 75 4YZ 0.02580 -0.08513 -0.01762 0.28801 0.08770 76 6 C 1S -0.00075 -0.01391 -0.00306 0.00726 0.02847 77 2S -0.26294 0.07644 -0.11018 0.33718 0.50303 78 2PX -0.08395 0.01150 0.03106 0.09795 0.27745 79 2PY 0.22208 -0.13157 -0.04004 -0.14503 0.05941 80 2PZ -0.03968 0.02089 0.00264 -0.00336 -0.02064 81 3S 1.17135 -0.36158 1.47944 -0.29067 -1.11664 82 3PX 0.36538 0.06320 1.14947 -0.22226 -0.68657 83 3PY -0.43821 0.16308 -0.24601 0.16030 0.48571 84 3PZ 0.07731 -0.01372 0.16723 -0.04183 -0.17286 85 4XX 0.26011 0.21721 -0.12582 0.03105 -0.20390 86 4YY -0.19476 -0.23097 -0.02430 -0.22103 0.01423 87 4ZZ -0.06017 -0.05713 0.18451 0.22667 0.27767 88 4XY -0.13043 0.45937 0.10583 0.03399 -0.08288 89 4XZ 0.06231 -0.06921 0.08763 0.09032 -0.26113 90 4YZ -0.02580 -0.08513 0.01762 0.28801 -0.08769 91 7 H 1S -0.35603 -0.06354 0.19432 -0.11399 0.04185 92 2S -0.15126 0.08998 -0.28768 -0.01107 -0.08143 93 8 H 1S -0.23872 -0.08643 0.07827 0.15340 -0.20955 94 2S -0.01259 -0.09564 -0.02403 0.06496 -0.01969 95 9 H 1S 0.13398 0.10734 0.46300 0.16323 -0.05492 96 2S -0.07339 0.13226 0.08444 -0.06325 -0.05819 97 10 H 1S 0.35603 -0.06354 -0.19432 -0.11399 -0.04185 98 2S 0.15125 0.08998 0.28768 -0.01107 0.08143 99 11 H 1S 0.23714 0.17987 -0.22737 0.02153 -0.06148 100 2S -0.13852 -0.00636 -0.22816 -0.08151 0.24600 101 12 H 1S -0.23715 0.17987 0.22737 0.02153 0.06148 102 2S 0.13852 -0.00636 0.22816 -0.08151 -0.24599 103 13 H 1S 0.23873 -0.08643 -0.07827 0.15340 0.20955 104 2S 0.01259 -0.09564 0.02403 0.06496 0.01969 105 14 H 1S -0.13398 0.10734 -0.46300 0.16323 0.05492 106 2S 0.07339 0.13226 -0.08444 -0.06325 0.05819 86 87 88 89 90 V V V V V Eigenvalues -- 2.19669 2.21814 2.23962 2.33844 2.36177 1 1 C 1S -0.00059 0.00953 0.00407 0.02956 -0.01045 2 2S -0.16729 0.13263 0.09673 0.18140 -0.18803 3 2PX -0.26707 -0.03170 0.10270 -0.08506 0.05454 4 2PY 0.02775 0.02749 0.00325 0.00037 0.06478 5 2PZ -0.00025 0.04904 0.00138 -0.03836 0.02701 6 3S 0.71907 -1.19407 -0.50896 -1.32524 0.11299 7 3PX 0.16536 -0.21049 0.18913 -0.19085 -0.11102 8 3PY -0.51404 0.60093 0.37379 0.55178 -0.29306 9 3PZ -0.01537 0.03845 -0.39136 -0.10455 0.10801 10 4XX 0.07115 -0.04748 -0.10313 -0.18728 0.27764 11 4YY 0.02570 -0.08876 0.13069 -0.09243 -0.22895 12 4ZZ -0.01506 0.08979 -0.06077 0.29606 -0.09682 13 4XY -0.08919 0.22040 0.01807 0.21133 0.26291 14 4XZ 0.15722 -0.01690 0.02976 0.35626 -0.35864 15 4YZ 0.02220 -0.31823 0.39153 0.21389 -0.04643 16 2 C 1S 0.00928 -0.03185 -0.00789 -0.06235 -0.01428 17 2S -0.13370 -0.11736 0.17963 -0.23082 0.03245 18 2PX 0.06090 -0.08264 -0.06854 -0.09269 -0.01499 19 2PY 0.01091 -0.04794 -0.00550 -0.09189 -0.05386 20 2PZ 0.00535 0.05134 -0.02522 -0.06241 -0.03020 21 3S -0.26696 1.26337 0.00430 2.09753 0.11096 22 3PX -0.03468 -0.62624 -0.02710 -0.70549 -0.12481 23 3PY -0.15524 -0.29034 -0.05833 -0.61444 -0.13997 24 3PZ 0.27693 -0.12994 0.39772 -0.42593 -0.08273 25 4XX -0.03331 -0.16554 -0.06734 0.13483 0.24975 26 4YY 0.23800 0.00229 -0.20312 0.30339 0.10221 27 4ZZ -0.20004 0.14353 0.22698 -0.48665 -0.39214 28 4XY -0.20420 -0.06081 -0.03114 0.17764 0.27090 29 4XZ 0.31479 0.59377 -0.07847 0.23339 -0.12065 30 4YZ -0.26603 0.16751 0.23217 0.05910 0.11559 31 3 C 1S 0.00928 0.03185 -0.00789 0.06235 0.01428 32 2S -0.13370 0.11736 0.17963 0.23082 -0.03245 33 2PX 0.06090 0.08264 -0.06854 0.09269 0.01499 34 2PY -0.01091 -0.04795 0.00550 -0.09189 -0.05386 35 2PZ -0.00535 0.05134 0.02522 -0.06241 -0.03020 36 3S -0.26697 -1.26337 0.00429 -2.09753 -0.11096 37 3PX -0.03468 0.62623 -0.02709 0.70549 0.12481 38 3PY 0.15524 -0.29034 0.05833 -0.61444 -0.13997 39 3PZ -0.27693 -0.12994 -0.39772 -0.42593 -0.08273 40 4XX -0.03331 0.16554 -0.06734 -0.13483 -0.24974 41 4YY 0.23800 -0.00228 -0.20312 -0.30339 -0.10222 42 4ZZ -0.20004 -0.14353 0.22698 0.48665 0.39214 43 4XY 0.20420 -0.06081 0.03114 0.17764 0.27091 44 4XZ -0.31480 0.59377 0.07847 0.23338 -0.12066 45 4YZ -0.26602 -0.16752 0.23216 -0.05910 -0.11559 46 4 C 1S -0.00059 -0.00953 0.00407 -0.02956 0.01045 47 2S -0.16729 -0.13263 0.09673 -0.18140 0.18803 48 2PX -0.26707 0.03170 0.10270 0.08506 -0.05454 49 2PY -0.02775 0.02749 -0.00325 0.00037 0.06478 50 2PZ 0.00025 0.04904 -0.00138 -0.03836 0.02701 51 3S 0.71907 1.19408 -0.50895 1.32524 -0.11299 52 3PX 0.16536 0.21050 0.18913 0.19086 0.11103 53 3PY 0.51404 0.60093 -0.37379 0.55178 -0.29307 54 3PZ 0.01537 0.03844 0.39136 -0.10455 0.10801 55 4XX 0.07116 0.04748 -0.10313 0.18729 -0.27763 56 4YY 0.02570 0.08876 0.13069 0.09242 0.22895 57 4ZZ -0.01506 -0.08979 -0.06076 -0.29606 0.09682 58 4XY 0.08919 0.22040 -0.01806 0.21133 0.26291 59 4XZ -0.15722 -0.01690 -0.02976 0.35626 -0.35864 60 4YZ 0.02221 0.31823 0.39153 -0.21389 0.04643 61 5 C 1S 0.01660 -0.00082 -0.01264 -0.01716 0.00979 62 2S 0.28402 0.18028 -0.16614 -0.06299 0.08488 63 2PX -0.01219 0.07308 -0.00789 -0.02550 0.13744 64 2PY 0.17367 0.04918 -0.11442 0.06968 -0.12691 65 2PZ -0.04612 -0.01748 -0.00677 0.07684 -0.05017 66 3S -0.50754 -0.74175 0.54633 0.05238 0.24672 67 3PX -0.54100 -0.59089 0.37001 -0.19128 -0.11124 68 3PY -0.24346 -0.15140 -0.00686 0.30304 0.25208 69 3PZ -0.11643 -0.04928 -0.47044 0.03855 -0.10955 70 4XX -0.01496 -0.13323 -0.01044 0.07566 -0.02700 71 4YY -0.26411 0.13211 0.03384 0.12180 0.03905 72 4ZZ 0.31800 0.00653 -0.03888 -0.19662 0.12087 73 4XY 0.19629 -0.01092 -0.13408 0.09140 0.25331 74 4XZ -0.15475 -0.25150 -0.45679 0.24501 -0.26522 75 4YZ -0.34310 0.01834 -0.36561 -0.21346 0.14855 76 6 C 1S 0.01660 0.00082 -0.01264 0.01716 -0.00979 77 2S 0.28402 -0.18028 -0.16614 0.06299 -0.08488 78 2PX -0.01219 -0.07308 -0.00789 0.02550 -0.13744 79 2PY -0.17367 0.04918 0.11442 0.06968 -0.12691 80 2PZ 0.04612 -0.01748 0.00677 0.07684 -0.05017 81 3S -0.50755 0.74174 0.54633 -0.05238 -0.24671 82 3PX -0.54100 0.59088 0.37002 0.19129 0.11124 83 3PY 0.24347 -0.15141 0.00686 0.30304 0.25208 84 3PZ 0.11643 -0.04928 0.47044 0.03855 -0.10955 85 4XX -0.01497 0.13322 -0.01043 -0.07566 0.02700 86 4YY -0.26411 -0.13211 0.03384 -0.12180 -0.03905 87 4ZZ 0.31800 -0.00652 -0.03888 0.19662 -0.12087 88 4XY -0.19629 -0.01092 0.13408 0.09140 0.25330 89 4XZ 0.15475 -0.25150 0.45679 0.24501 -0.26523 90 4YZ -0.34310 -0.01834 -0.36562 0.21346 -0.14855 91 7 H 1S 0.02676 -0.01474 -0.08199 0.08311 0.15963 92 2S 0.15084 -0.10495 -0.10389 -0.09839 0.05926 93 8 H 1S 0.23019 0.32473 0.09506 -0.06622 -0.10902 94 2S 0.05002 -0.04295 0.04354 0.01574 0.10334 95 9 H 1S 0.03949 0.30312 -0.21789 -0.13079 -0.21279 96 2S -0.11231 -0.13500 -0.01497 -0.07926 0.03344 97 10 H 1S 0.02676 0.01474 -0.08199 -0.08311 -0.15963 98 2S 0.15084 0.10495 -0.10389 0.09839 -0.05926 99 11 H 1S -0.14725 -0.01502 -0.00603 -0.09204 -0.11277 100 2S -0.14130 -0.13591 0.11909 0.04779 0.06461 101 12 H 1S -0.14725 0.01502 -0.00603 0.09204 0.11277 102 2S -0.14130 0.13591 0.11909 -0.04779 -0.06461 103 13 H 1S 0.23019 -0.32473 0.09506 0.06622 0.10902 104 2S 0.05002 0.04295 0.04354 -0.01574 -0.10334 105 14 H 1S 0.03949 -0.30312 -0.21789 0.13079 0.21279 106 2S -0.11231 0.13500 -0.01497 0.07926 -0.03344 91 92 93 94 95 V V V V V Eigenvalues -- 2.39485 2.51283 2.54001 2.56760 2.61865 1 1 C 1S 0.01497 -0.06419 -0.03368 -0.03511 -0.04119 2 2S 0.08153 -0.23433 0.05353 -0.14271 -0.28517 3 2PX -0.00762 0.07720 0.30897 -0.03898 -0.11420 4 2PY 0.02862 -0.06247 -0.06272 -0.04916 0.00601 5 2PZ 0.02880 0.05046 0.04301 -0.06937 -0.01213 6 3S -0.72040 2.17107 0.06217 1.26738 2.69540 7 3PX 0.41618 0.33008 0.27980 -0.08503 -0.25934 8 3PY 0.51615 -0.88081 0.17164 -0.71895 -1.48209 9 3PZ -0.06826 0.11509 0.03563 0.02315 0.06664 10 4XX 0.01689 0.05042 0.11986 0.13335 -0.00674 11 4YY -0.14719 0.45555 -0.05693 0.05403 0.23141 12 4ZZ 0.09938 -0.52706 -0.18563 -0.19079 -0.30116 13 4XY -0.00373 -0.23209 -0.05253 0.10058 0.18273 14 4XZ 0.02956 -0.04727 0.30469 0.56913 0.02895 15 4YZ -0.17634 -0.20220 -0.04113 0.10110 -0.02951 16 2 C 1S -0.00205 0.04465 0.03607 0.01644 0.05084 17 2S -0.04513 0.13654 -0.04502 0.11816 0.17711 18 2PX -0.02183 0.13285 0.08708 0.07675 0.05742 19 2PY 0.03553 -0.04934 0.05670 -0.10161 0.13710 20 2PZ 0.00302 0.04164 0.04874 0.00582 0.02188 21 3S 0.00381 -1.27631 -0.51175 -0.57852 -2.23210 22 3PX -0.24889 0.69556 0.28698 0.35130 0.42363 23 3PY -0.30384 -0.23124 -0.16999 0.05900 0.73760 24 3PZ 0.43190 0.22377 0.00122 -0.11137 0.33670 25 4XX -0.13419 -0.46397 -0.16050 -0.13315 0.20352 26 4YY -0.20534 0.16302 -0.16616 -0.01210 -0.32840 27 4ZZ 0.34110 0.33662 0.43842 0.14221 0.19039 28 4XY -0.18065 0.10535 0.55658 0.09536 -0.07439 29 4XZ 0.55188 -0.06294 0.05458 0.08476 -0.03782 30 4YZ 0.37617 0.07706 -0.11456 -0.12412 -0.18945 31 3 C 1S -0.00205 0.04465 -0.03607 0.01644 -0.05084 32 2S -0.04513 0.13654 0.04501 0.11817 -0.17711 33 2PX -0.02183 0.13285 -0.08708 0.07674 -0.05742 34 2PY -0.03553 0.04934 0.05670 0.10161 0.13710 35 2PZ -0.00302 -0.04164 0.04874 -0.00581 0.02188 36 3S 0.00382 -1.27630 0.51177 -0.57851 2.23210 37 3PX -0.24888 0.69556 -0.28699 0.35130 -0.42363 38 3PY 0.30384 0.23123 -0.16999 -0.05900 0.73761 39 3PZ -0.43189 -0.22377 0.00122 0.11137 0.33670 40 4XX -0.13418 -0.46397 0.16051 -0.13315 -0.20352 41 4YY -0.20534 0.16303 0.16615 -0.01210 0.32840 42 4ZZ 0.34109 0.33661 -0.43842 0.14220 -0.19039 43 4XY 0.18064 -0.10534 0.55658 -0.09535 -0.07438 44 4XZ -0.55187 0.06294 0.05458 -0.08476 -0.03782 45 4YZ 0.37617 0.07706 0.11456 -0.12412 0.18946 46 4 C 1S 0.01497 -0.06419 0.03368 -0.03511 0.04119 47 2S 0.08153 -0.23433 -0.05352 -0.14271 0.28517 48 2PX -0.00762 0.07719 -0.30897 -0.03898 0.11420 49 2PY -0.02862 0.06247 -0.06272 0.04916 0.00601 50 2PZ -0.02880 -0.05046 0.04301 0.06937 -0.01213 51 3S -0.72040 2.17107 -0.06222 1.26737 -2.69540 52 3PX 0.41617 0.33009 -0.27980 -0.08503 0.25933 53 3PY -0.51615 0.88081 0.17162 0.71895 -1.48210 54 3PZ 0.06826 -0.11509 0.03563 -0.02315 0.06664 55 4XX 0.01689 0.05043 -0.11986 0.13335 0.00674 56 4YY -0.14720 0.45554 0.05693 0.05404 -0.23141 57 4ZZ 0.09938 -0.52706 0.18564 -0.19078 0.30116 58 4XY 0.00373 0.23210 -0.05253 -0.10058 0.18273 59 4XZ -0.02956 0.04727 0.30470 -0.56912 0.02895 60 4YZ -0.17634 -0.20220 0.04113 0.10110 0.02951 61 5 C 1S -0.01059 0.02597 0.03704 0.01353 -0.09663 62 2S -0.05504 0.16997 0.08715 0.03979 -0.39141 63 2PX 0.02689 0.00913 0.03199 -0.12367 0.06997 64 2PY -0.01143 0.04373 -0.18740 0.12523 0.20108 65 2PZ 0.02135 0.01147 0.06223 -0.03666 -0.02442 66 3S 0.75261 -0.92490 -1.18222 -0.72953 4.64310 67 3PX 0.35072 -0.55905 -0.58488 -0.45568 1.68053 68 3PY -0.15392 0.00771 -0.42949 -0.00328 1.63214 69 3PZ -0.00438 0.07489 0.09528 -0.00272 -0.26423 70 4XX 0.17744 -0.28790 0.20687 -0.18111 0.09875 71 4YY -0.04577 0.05910 -0.36230 0.07463 0.56354 72 4ZZ -0.11893 0.26170 0.19915 0.07242 -0.64890 73 4XY -0.00081 -0.07537 0.29692 0.06989 0.32482 74 4XZ 0.07988 0.19020 0.06386 -0.36968 -0.08373 75 4YZ 0.07452 -0.07611 -0.02027 0.53269 -0.16312 76 6 C 1S -0.01059 0.02597 -0.03704 0.01353 0.09663 77 2S -0.05504 0.16996 -0.08715 0.03979 0.39141 78 2PX 0.02689 0.00913 -0.03199 -0.12367 -0.06997 79 2PY 0.01143 -0.04373 -0.18739 -0.12524 0.20108 80 2PZ -0.02135 -0.01147 0.06223 0.03666 -0.02442 81 3S 0.75261 -0.92489 1.18225 -0.72951 -4.64309 82 3PX 0.35072 -0.55904 0.58489 -0.45567 -1.68051 83 3PY 0.15392 -0.00771 -0.42949 0.00328 1.63215 84 3PZ 0.00438 -0.07488 0.09528 0.00272 -0.26423 85 4XX 0.17744 -0.28790 -0.20686 -0.18112 -0.09875 86 4YY -0.04577 0.05910 0.36230 0.07463 -0.56355 87 4ZZ -0.11893 0.26170 -0.19915 0.07242 0.64890 88 4XY 0.00081 0.07537 0.29692 -0.06988 0.32481 89 4XZ -0.07988 -0.19020 0.06385 0.36968 -0.08373 90 4YZ 0.07452 -0.07611 0.02025 0.53269 0.16312 91 7 H 1S 0.01214 -0.31544 -0.01766 -0.00433 -0.11484 92 2S -0.15433 0.27877 -0.07583 0.18235 0.27786 93 8 H 1S 0.48037 0.11434 -0.13878 -0.02129 0.03084 94 2S 0.02019 -0.09243 0.07777 -0.08174 0.07197 95 9 H 1S -0.40188 -0.10635 0.17309 -0.00310 -0.02931 96 2S 0.03787 0.02108 -0.11497 0.07940 0.04239 97 10 H 1S 0.01214 -0.31544 0.01766 -0.00433 0.11484 98 2S -0.15433 0.27877 0.07582 0.18235 -0.27787 99 11 H 1S -0.07514 0.17544 -0.19271 0.01480 -0.24017 100 2S 0.07375 -0.16183 -0.11528 -0.11425 0.55648 101 12 H 1S -0.07514 0.17544 0.19270 0.01480 0.24017 102 2S 0.07375 -0.16183 0.11529 -0.11425 -0.55648 103 13 H 1S 0.48037 0.11434 0.13878 -0.02128 -0.03084 104 2S 0.02019 -0.09244 -0.07777 -0.08174 -0.07197 105 14 H 1S -0.40188 -0.10635 -0.17309 -0.00310 0.02931 106 2S 0.03787 0.02108 0.11497 0.07941 -0.04238 96 97 98 99 100 V V V V V Eigenvalues -- 2.67866 2.69151 2.74927 2.96033 3.20047 1 1 C 1S 0.05985 -0.05418 -0.01270 0.00388 -0.04818 2 2S 0.07980 0.15242 -0.01963 -0.19183 0.07414 3 2PX 0.15942 -0.29345 0.30353 0.41226 -0.17711 4 2PY 0.20628 -0.20717 0.06049 0.18929 -0.08331 5 2PZ -0.00644 0.00994 0.01991 0.01453 -0.00177 6 3S -3.00437 1.35320 -0.15982 -0.73237 1.78522 7 3PX 0.05480 -0.58154 1.00608 1.43753 0.16993 8 3PY 1.22257 -0.56792 0.00246 0.05642 -0.85186 9 3PZ -0.16890 0.05272 0.07943 0.22487 0.09919 10 4XX -0.21565 0.68297 0.29632 -0.13856 0.62310 11 4YY -0.23372 -0.34922 -0.40769 -0.04559 -0.50563 12 4ZZ 0.39469 -0.41666 -0.00545 0.09937 -0.22907 13 4XY -0.03760 0.42105 -0.68191 -0.68653 -0.05439 14 4XZ 0.00402 -0.05524 0.10097 0.02793 0.13908 15 4YZ 0.10759 0.00881 0.01541 -0.08049 0.01791 16 2 C 1S 0.01121 0.01256 0.04065 -0.00200 0.04645 17 2S -0.19424 -0.01797 -0.10956 -0.00233 0.02308 18 2PX -0.11364 0.07551 0.20461 0.12038 0.13440 19 2PY 0.23115 -0.09808 -0.09655 -0.14955 -0.06513 20 2PZ 0.03778 0.01890 0.03741 -0.00372 0.02636 21 3S 0.75420 -0.15732 -0.76874 -0.22419 -1.45231 22 3PX -0.72076 0.11439 0.38354 0.52943 0.40331 23 3PY 0.60587 0.11562 -0.26346 -0.77422 0.05129 24 3PZ -0.04553 -0.12859 0.08942 -0.06968 0.15595 25 4XX 0.55994 0.09454 -0.19141 -0.36849 0.01788 26 4YY -0.60188 -0.15996 0.08226 0.36403 -0.06016 27 4ZZ 0.13245 0.12328 0.19632 -0.02660 0.16530 28 4XY -0.09342 0.16165 0.33478 0.12388 0.36791 29 4XZ 0.09055 -0.11275 -0.17921 -0.07470 -0.03772 30 4YZ -0.25717 0.15981 0.04723 0.14808 -0.00306 31 3 C 1S -0.01121 0.01256 0.04065 0.00200 -0.04645 32 2S 0.19424 -0.01797 -0.10956 0.00233 -0.02308 33 2PX 0.11364 0.07551 0.20461 -0.12038 -0.13440 34 2PY 0.23115 0.09808 0.09655 -0.14955 -0.06512 35 2PZ 0.03777 -0.01890 -0.03741 -0.00372 0.02636 36 3S -0.75420 -0.15731 -0.76874 0.22419 1.45231 37 3PX 0.72077 0.11437 0.38354 -0.52944 -0.40331 38 3PY 0.60586 -0.11564 0.26346 -0.77422 0.05130 39 3PZ -0.04553 0.12859 -0.08942 -0.06968 0.15595 40 4XX -0.55993 0.09455 -0.19141 0.36849 -0.01787 41 4YY 0.60188 -0.15997 0.08226 -0.36403 0.06015 42 4ZZ -0.13245 0.12329 0.19633 0.02660 -0.16530 43 4XY -0.09341 -0.16165 -0.33478 0.12387 0.36791 44 4XZ 0.09055 0.11275 0.17921 -0.07470 -0.03772 45 4YZ 0.25717 0.15980 0.04722 -0.14808 0.00306 46 4 C 1S -0.05985 -0.05418 -0.01270 -0.00388 0.04818 47 2S -0.07980 0.15242 -0.01963 0.19183 -0.07414 48 2PX -0.15942 -0.29344 0.30353 -0.41226 0.17711 49 2PY 0.20629 0.20717 -0.06049 0.18929 -0.08331 50 2PZ -0.00644 -0.00994 -0.01991 0.01453 -0.00177 51 3S 3.00441 1.35312 -0.15982 0.73237 -1.78522 52 3PX -0.05480 -0.58153 1.00608 -1.43753 -0.16994 53 3PY 1.22258 0.56790 -0.00247 0.05644 -0.85186 54 3PZ -0.16890 -0.05272 -0.07943 0.22487 0.09919 55 4XX 0.21567 0.68296 0.29633 0.13855 -0.62310 56 4YY 0.23371 -0.34922 -0.40770 0.04560 0.50563 57 4ZZ -0.39470 -0.41665 -0.00545 -0.09937 0.22907 58 4XY -0.03761 -0.42106 0.68191 -0.68654 -0.05438 59 4XZ 0.00403 0.05524 -0.10097 0.02793 0.13908 60 4YZ -0.10759 0.00882 0.01541 0.08049 -0.01791 61 5 C 1S 0.05508 0.02916 -0.02167 -0.00170 -0.06892 62 2S 0.25912 -0.14799 0.12175 -0.12392 0.12089 63 2PX -0.12382 -0.40756 0.20003 -0.30918 0.09488 64 2PY 0.12470 0.32700 0.02928 0.35802 0.04429 65 2PZ 0.01397 0.00151 -0.02691 -0.01022 -0.01967 66 3S -2.80702 -1.17332 0.94692 -0.19919 2.16171 67 3PX -1.68157 -0.58123 0.38095 -0.92221 0.91651 68 3PY -0.31059 0.23182 -0.46185 1.51648 0.72026 69 3PZ 0.16345 0.06149 -0.01669 -0.13954 -0.13612 70 4XX -0.48050 -0.20589 0.52543 -0.62876 -0.36375 71 4YY 0.13551 -0.13658 -0.29276 0.50945 0.49412 72 4ZZ 0.39247 0.27613 -0.15101 0.06866 -0.33068 73 4XY 0.16981 0.45924 -0.09800 0.50824 -0.63116 74 4XZ 0.11264 0.08323 -0.08956 -0.01947 0.07727 75 4YZ -0.01787 -0.14819 -0.00402 -0.07894 -0.07707 76 6 C 1S -0.05508 0.02916 -0.02167 0.00170 0.06892 77 2S -0.25912 -0.14799 0.12175 0.12392 -0.12089 78 2PX 0.12381 -0.40756 0.20003 0.30918 -0.09488 79 2PY 0.12469 -0.32700 -0.02928 0.35802 0.04429 80 2PZ 0.01397 -0.00151 0.02691 -0.01022 -0.01967 81 3S 2.80699 -1.17339 0.94692 0.19919 -2.16171 82 3PX 1.68156 -0.58127 0.38095 0.92222 -0.91650 83 3PY -0.31061 -0.23181 0.46185 1.51647 0.72027 84 3PZ 0.16345 -0.06150 0.01669 -0.13954 -0.13612 85 4XX 0.48050 -0.20591 0.52543 0.62877 0.36374 86 4YY -0.13552 -0.13657 -0.29276 -0.50946 -0.49411 87 4ZZ -0.39246 0.27614 -0.15101 -0.06866 0.33068 88 4XY 0.16979 -0.45925 0.09799 0.50823 -0.63117 89 4XZ 0.11264 -0.08324 0.08956 -0.01947 0.07727 90 4YZ 0.01786 -0.14819 -0.00403 0.07894 0.07707 91 7 H 1S 0.15190 0.16003 0.21715 0.04078 0.22389 92 2S -0.31258 0.03315 -0.09603 0.00756 0.03997 93 8 H 1S -0.10648 -0.08073 -0.07925 0.01901 -0.03155 94 2S -0.03532 0.00367 -0.01539 -0.02217 0.12838 95 9 H 1S 0.07831 -0.01094 -0.00519 -0.03292 -0.01153 96 2S -0.03992 0.05794 -0.00893 0.00771 -0.02602 97 10 H 1S -0.15189 0.16003 0.21715 -0.04078 -0.22389 98 2S 0.31258 0.03314 -0.09603 -0.00756 -0.03997 99 11 H 1S 0.09958 -0.06196 -0.18078 -0.00714 0.29051 100 2S -0.38788 -0.07423 0.10629 -0.01239 0.09941 101 12 H 1S -0.09958 -0.06196 -0.18078 0.00714 -0.29051 102 2S 0.38788 -0.07424 0.10629 0.01239 -0.09941 103 13 H 1S 0.10647 -0.08073 -0.07925 -0.01901 0.03155 104 2S 0.03532 0.00366 -0.01539 0.02217 -0.12838 105 14 H 1S -0.07831 -0.01094 -0.00519 0.03292 0.01153 106 2S 0.03992 0.05794 -0.00893 -0.00771 0.02602 101 102 103 104 105 V V V V V Eigenvalues -- 4.09492 4.16571 4.17131 4.36370 4.39080 1 1 C 1S -0.16089 0.29554 -0.13845 -0.26720 0.05310 2 2S 1.13912 -1.82631 0.78111 1.55316 -0.20464 3 2PX -0.08435 0.01640 0.17216 0.03284 -0.17192 4 2PY -0.06925 -0.04816 0.06423 0.14179 -0.07192 5 2PZ 0.00122 0.00951 0.00281 -0.01213 -0.01318 6 3S 0.21852 -0.92594 0.64629 1.75725 -0.49670 7 3PX -0.00096 0.00706 -0.23901 0.07669 0.29170 8 3PY 0.06475 0.08802 -0.13448 -0.38670 0.17289 9 3PZ 0.01154 -0.00376 0.01990 0.05657 0.02449 10 4XX -0.56049 1.14344 -0.54858 -1.27937 0.26087 11 4YY -0.63420 1.14069 -0.56493 -1.03616 0.20630 12 4ZZ -0.62112 1.14574 -0.50519 -1.00086 0.17274 13 4XY 0.02982 0.02959 -0.16090 -0.00757 0.14298 14 4XZ 0.00874 0.00427 0.01757 -0.02202 -0.01270 15 4YZ -0.00425 -0.00611 -0.02704 0.01574 -0.00510 16 2 C 1S -0.10922 0.10172 -0.26801 0.21112 0.25157 17 2S 0.65513 -0.47936 1.46594 -1.14487 -1.35271 18 2PX -0.04870 0.05337 0.01453 -0.09647 -0.02201 19 2PY -0.00694 -0.06340 -0.02082 0.03427 -0.06110 20 2PZ -0.00102 0.02263 -0.00842 -0.00719 -0.01441 21 3S 0.37522 -0.49111 1.04330 -1.31500 -1.70475 22 3PX 0.07368 -0.07369 0.01547 0.23962 0.01036 23 3PY 0.07783 0.08852 0.09995 -0.06728 0.11139 24 3PZ -0.06353 -0.06808 0.02995 -0.05082 0.00412 25 4XX -0.37988 0.24184 -0.99021 0.92797 0.91066 26 4YY -0.36673 0.38543 -0.88882 0.76204 1.08005 27 4ZZ -0.42396 0.39041 -1.04282 0.77955 0.93635 28 4XY -0.04470 0.08147 -0.02232 -0.11040 -0.00121 29 4XZ 0.01353 -0.02399 0.01690 0.03962 -0.00470 30 4YZ 0.00638 0.02838 0.02391 -0.06213 0.05241 31 3 C 1S -0.10922 -0.10172 -0.26800 0.21112 -0.25157 32 2S 0.65513 0.47941 1.46593 -1.14487 1.35271 33 2PX -0.04870 -0.05337 0.01453 -0.09647 0.02201 34 2PY 0.00694 -0.06340 0.02082 -0.03427 -0.06110 35 2PZ 0.00102 0.02263 0.00842 0.00719 -0.01441 36 3S 0.37522 0.49114 1.04328 -1.31499 1.70475 37 3PX 0.07368 0.07369 0.01547 0.23962 -0.01036 38 3PY -0.07783 0.08851 -0.09996 0.06728 0.11139 39 3PZ 0.06353 -0.06808 -0.02995 0.05082 0.00412 40 4XX -0.37988 -0.24187 -0.99021 0.92797 -0.91066 41 4YY -0.36673 -0.38546 -0.88881 0.76204 -1.08005 42 4ZZ -0.42396 -0.39044 -1.04281 0.77955 -0.93635 43 4XY 0.04470 0.08147 0.02232 0.11039 -0.00121 44 4XZ -0.01353 -0.02399 -0.01690 -0.03962 -0.00470 45 4YZ 0.00638 -0.02838 0.02391 -0.06212 -0.05241 46 4 C 1S -0.16089 -0.29554 -0.13844 -0.26720 -0.05310 47 2S 1.13913 1.82633 0.78106 1.55317 0.20464 48 2PX -0.08435 -0.01640 0.17216 0.03284 0.17192 49 2PY 0.06925 -0.04816 -0.06423 -0.14179 -0.07192 50 2PZ -0.00122 0.00951 -0.00281 0.01213 -0.01318 51 3S 0.21852 0.92596 0.64626 1.75725 0.49669 52 3PX -0.00096 -0.00707 -0.23901 0.07669 -0.29169 53 3PY -0.06475 0.08802 0.13448 0.38670 0.17289 54 3PZ -0.01154 -0.00376 -0.01990 -0.05657 0.02449 55 4XX -0.56049 -1.14346 -0.54854 -1.27937 -0.26087 56 4YY -0.63420 -1.14070 -0.56490 -1.03616 -0.20630 57 4ZZ -0.62112 -1.14575 -0.50516 -1.00086 -0.17274 58 4XY -0.02983 0.02959 0.16090 0.00758 0.14298 59 4XZ -0.00874 0.00427 -0.01757 0.02202 -0.01270 60 4YZ -0.00425 0.00611 -0.02704 0.01574 0.00510 61 5 C 1S -0.26885 -0.14338 0.19144 0.08647 0.24383 62 2S 1.78591 0.95066 -1.03610 -0.44282 -1.42763 63 2PX 0.01785 0.10156 0.15715 0.15346 0.11874 64 2PY 0.03940 -0.14693 -0.06954 -0.10595 0.06539 65 2PZ -0.00564 0.00247 -0.00428 -0.00537 -0.02452 66 3S 0.60024 0.35682 -0.90289 -0.74328 -1.74794 67 3PX -0.03714 -0.03804 -0.24607 -0.23485 -0.34943 68 3PY -0.01699 0.14285 0.04486 0.03079 -0.16190 69 3PZ 0.00814 0.00067 0.03340 0.02564 0.04595 70 4XX -1.07699 -0.45080 0.82019 0.45130 1.00441 71 4YY -0.95430 -0.63191 0.64981 0.35833 1.15944 72 4ZZ -1.03955 -0.56869 0.73401 0.30041 0.90413 73 4XY -0.00669 -0.05383 -0.07808 -0.12359 -0.10721 74 4XZ 0.00891 0.00126 -0.00380 -0.01384 0.00876 75 4YZ -0.01474 0.01804 0.01869 0.00940 -0.02276 76 6 C 1S -0.26885 0.14339 0.19143 0.08646 -0.24383 77 2S 1.78591 -0.95070 -1.03607 -0.44282 1.42763 78 2PX 0.01785 -0.10156 0.15715 0.15346 -0.11874 79 2PY -0.03940 -0.14693 0.06954 0.10595 0.06539 80 2PZ 0.00564 0.00247 0.00428 0.00537 -0.02452 81 3S 0.60024 -0.35685 -0.90288 -0.74327 1.74794 82 3PX -0.03714 0.03803 -0.24607 -0.23485 0.34943 83 3PY 0.01699 0.14285 -0.04486 -0.03079 -0.16190 84 3PZ -0.00814 0.00067 -0.03340 -0.02564 0.04595 85 4XX -1.07699 0.45082 0.82018 0.45130 -1.00441 86 4YY -0.95430 0.63193 0.64979 0.35832 -1.15943 87 4ZZ -1.03955 0.56871 0.73399 0.30041 -0.90413 88 4XY 0.00669 -0.05383 0.07808 0.12359 -0.10721 89 4XZ -0.00891 0.00126 0.00380 0.01384 0.00876 90 4YZ -0.01474 -0.01804 0.01869 0.00940 0.02276 91 7 H 1S 0.08173 -0.12136 0.07267 0.07889 -0.02867 92 2S -0.14578 0.20298 -0.08891 -0.14042 0.00944 93 8 H 1S 0.02633 -0.02695 0.07567 -0.03952 -0.02452 94 2S -0.16206 0.09955 -0.26461 0.15527 0.27031 95 9 H 1S 0.06053 0.02623 0.09168 -0.00661 0.01737 96 2S -0.11492 -0.19260 -0.31348 0.20058 -0.29514 97 10 H 1S 0.08173 0.12137 0.07266 0.07889 0.02867 98 2S -0.14578 -0.20298 -0.08890 -0.14043 -0.00944 99 11 H 1S 0.12414 0.05411 -0.07380 -0.03067 -0.07095 100 2S -0.23412 -0.08891 0.08402 0.04323 0.13600 101 12 H 1S 0.12414 -0.05412 -0.07380 -0.03067 0.07095 102 2S -0.23412 0.08892 0.08402 0.04323 -0.13600 103 13 H 1S 0.02633 0.02696 0.07567 -0.03952 0.02452 104 2S -0.16206 -0.09955 -0.26460 0.15526 -0.27031 105 14 H 1S 0.06053 -0.02623 0.09168 -0.00661 -0.01737 106 2S -0.11492 0.19259 -0.31349 0.20058 0.29514 106 V Eigenvalues -- 4.62034 1 1 C 1S 0.16908 2 2S -0.92145 3 2PX -0.08598 4 2PY -0.12303 5 2PZ 0.00989 6 3S -2.13795 7 3PX -0.06485 8 3PY 0.63162 9 3PZ -0.06437 10 4XX 0.95369 11 4YY 0.66620 12 4ZZ 0.59260 13 4XY 0.01992 14 4XZ 0.05755 15 4YZ 0.00376 16 2 C 1S -0.25037 17 2S 1.24737 18 2PX 0.06454 19 2PY 0.01954 20 2PZ 0.04235 21 3S 2.67300 22 3PX -0.31699 23 3PY -0.26521 24 3PZ -0.16842 25 4XX -0.99672 26 4YY -1.09066 27 4ZZ -0.86848 28 4XY 0.09844 29 4XZ -0.00777 30 4YZ -0.02366 31 3 C 1S 0.25037 32 2S -1.24737 33 2PX -0.06454 34 2PY 0.01954 35 2PZ 0.04235 36 3S -2.67300 37 3PX 0.31699 38 3PY -0.26521 39 3PZ -0.16842 40 4XX 0.99672 41 4YY 1.09066 42 4ZZ 0.86848 43 4XY 0.09844 44 4XZ -0.00777 45 4YZ 0.02366 46 4 C 1S -0.16908 47 2S 0.92145 48 2PX 0.08598 49 2PY -0.12303 50 2PZ 0.00989 51 3S 2.13795 52 3PX 0.06486 53 3PY 0.63162 54 3PZ -0.06437 55 4XX -0.95369 56 4YY -0.66620 57 4ZZ -0.59260 58 4XY 0.01992 59 4XZ 0.05755 60 4YZ -0.00376 61 5 C 1S 0.20041 62 2S -1.05618 63 2PX 0.16019 64 2PY 0.02017 65 2PZ -0.00735 66 3S -2.26693 67 3PX -0.67367 68 3PY -0.40428 69 3PZ 0.07395 70 4XX 0.85258 71 4YY 1.00351 72 4ZZ 0.70183 73 4XY -0.15702 74 4XZ 0.00581 75 4YZ -0.03656 76 6 C 1S -0.20041 77 2S 1.05618 78 2PX -0.16019 79 2PY 0.02017 80 2PZ -0.00735 81 3S 2.26693 82 3PX 0.67366 83 3PY -0.40429 84 3PZ 0.07395 85 4XX -0.85259 86 4YY -1.00350 87 4ZZ -0.70183 88 4XY -0.15702 89 4XZ 0.00581 90 4YZ 0.03656 91 7 H 1S -0.03844 92 2S 0.05692 93 8 H 1S -0.01955 94 2S -0.28907 95 9 H 1S 0.04282 96 2S 0.20436 97 10 H 1S 0.03844 98 2S -0.05692 99 11 H 1S -0.06668 100 2S 0.01838 101 12 H 1S 0.06668 102 2S -0.01838 103 13 H 1S 0.01955 104 2S 0.28907 105 14 H 1S -0.04282 106 2S -0.20436 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05315 2 2S -0.06401 0.32779 3 2PX 0.00441 -0.00230 0.41289 4 2PY 0.00008 -0.00510 0.01299 0.41594 5 2PZ 0.00024 0.00214 0.00881 -0.00724 0.33598 6 3S -0.16518 0.26201 -0.02291 0.00257 -0.01178 7 3PX -0.00486 0.01255 0.13536 0.00457 -0.01191 8 3PY -0.00441 0.02061 0.01914 0.13066 0.01500 9 3PZ -0.00005 -0.00001 -0.00945 0.01277 0.23635 10 4XX -0.01642 -0.00431 0.00123 -0.01265 0.00327 11 4YY -0.02050 0.00286 0.00118 0.02094 -0.00317 12 4ZZ -0.01137 -0.01582 0.00094 -0.00056 -0.00052 13 4XY -0.00063 0.00162 -0.01508 -0.00007 -0.00222 14 4XZ -0.00054 0.00107 0.00302 -0.00239 -0.01005 15 4YZ 0.00102 -0.00207 -0.00098 -0.00313 -0.00616 16 2 C 1S 0.01242 -0.02391 -0.05621 0.03235 -0.01238 17 2S -0.02263 0.03922 0.11452 -0.06227 0.02431 18 2PX 0.06378 -0.13381 -0.24600 0.13023 -0.04765 19 2PY -0.02973 0.06345 0.12293 -0.05540 0.01255 20 2PZ 0.01256 -0.02919 -0.05344 0.03144 0.02906 21 3S -0.00255 0.01987 0.12774 -0.09764 0.05064 22 3PX 0.01688 -0.04713 -0.12063 0.06200 -0.02728 23 3PY -0.00607 0.01438 0.05930 -0.01679 0.00056 24 3PZ 0.00274 -0.00965 -0.03077 0.01538 0.00701 25 4XX -0.00505 0.00906 0.00051 -0.00917 0.00353 26 4YY 0.00023 -0.00146 -0.00093 0.01018 0.00060 27 4ZZ 0.00253 -0.00572 -0.00593 0.00300 -0.00531 28 4XY 0.00464 -0.00882 -0.01022 -0.00182 -0.00305 29 4XZ -0.00157 0.00289 0.00324 -0.00218 -0.00948 30 4YZ 0.00088 -0.00163 -0.00246 0.00035 0.00429 31 3 C 1S -0.00212 0.00470 0.00615 -0.00896 -0.00124 32 2S 0.00513 -0.01173 -0.01551 0.02191 0.00664 33 2PX -0.00543 0.01483 0.02035 -0.00964 0.00707 34 2PY 0.01103 -0.02755 -0.02506 0.03806 -0.00204 35 2PZ -0.00057 0.00149 -0.00239 0.00448 0.00467 36 3S 0.00100 -0.00641 -0.02800 0.04932 0.00342 37 3PX -0.00111 0.00463 0.02070 0.00464 0.03211 38 3PY 0.00742 -0.01722 -0.02240 0.03926 -0.00960 39 3PZ -0.00102 -0.00062 -0.00120 0.01438 0.00271 40 4XX -0.00015 0.00047 -0.00021 -0.00012 0.00191 41 4YY -0.00049 0.00078 0.00283 -0.00194 0.00125 42 4ZZ 0.00019 -0.00043 -0.00007 0.00091 -0.00228 43 4XY 0.00163 -0.00370 -0.00779 0.00529 -0.00005 44 4XZ -0.00025 0.00068 -0.00043 0.00005 0.00396 45 4YZ 0.00052 -0.00126 -0.00197 0.00167 0.00247 46 4 C 1S -0.00316 0.00598 0.00129 -0.00803 -0.00190 47 2S 0.00598 -0.01197 -0.00601 0.01706 0.00301 48 2PX 0.00129 -0.00601 -0.02829 0.00218 -0.02174 49 2PY 0.00803 -0.01706 -0.00218 0.02310 -0.00944 50 2PZ 0.00190 -0.00301 0.02174 -0.00944 -0.12775 51 3S 0.01901 -0.03308 0.03646 0.05218 0.02978 52 3PX 0.00018 -0.00167 -0.02539 -0.00528 -0.01346 53 3PY 0.00671 -0.01122 0.02838 0.00943 0.00564 54 3PZ 0.00165 -0.00279 0.01695 -0.00967 -0.11349 55 4XX -0.00032 0.00100 -0.00043 -0.00077 0.00073 56 4YY 0.00016 -0.00066 0.00105 0.00042 -0.00021 57 4ZZ -0.00022 0.00028 -0.00038 -0.00012 -0.00100 58 4XY -0.00018 0.00027 -0.00265 -0.00030 0.00037 59 4XZ -0.00013 0.00033 0.00032 0.00001 0.00213 60 4YZ 0.00000 0.00010 0.00009 -0.00011 0.00091 61 5 C 1S -0.00339 0.00774 -0.00761 -0.01155 0.00020 62 2S 0.00873 -0.01915 0.02455 0.02947 0.00035 63 2PX 0.00589 -0.01233 0.01568 0.00949 0.00554 64 2PY 0.01457 -0.03814 0.02958 0.03959 -0.00515 65 2PZ 0.00011 0.00169 -0.00642 -0.00658 -0.02560 66 3S -0.00008 -0.00938 -0.03765 0.05130 -0.01881 67 3PX -0.00672 0.00943 -0.04155 -0.02621 -0.00936 68 3PY 0.00663 -0.01863 0.00082 0.04456 -0.00923 69 3PZ 0.00211 -0.00331 0.00320 -0.00338 -0.03604 70 4XX -0.00021 0.00081 -0.00166 -0.00079 -0.00123 71 4YY -0.00074 0.00136 -0.00366 -0.00326 0.00245 72 4ZZ 0.00008 -0.00006 0.00084 0.00019 -0.00165 73 4XY -0.00189 0.00390 -0.00640 -0.00569 -0.00188 74 4XZ 0.00032 -0.00058 0.00176 0.00024 -0.00338 75 4YZ -0.00007 0.00023 -0.00131 0.00131 0.01336 76 6 C 1S 0.02022 -0.03976 0.07217 0.04510 0.00200 77 2S -0.04053 0.06970 -0.14894 -0.08862 -0.00482 78 2PX -0.07494 0.14698 -0.21704 -0.15257 -0.03524 79 2PY -0.04329 0.09001 -0.15641 -0.05935 0.02632 80 2PZ -0.00126 0.00406 -0.03310 0.02654 0.30185 81 3S -0.00310 0.02915 -0.06845 -0.08037 0.00495 82 3PX -0.00833 0.03125 -0.02459 -0.03159 -0.01681 83 3PY -0.00858 0.01810 -0.07379 -0.00107 0.01607 84 3PZ 0.00060 0.00167 -0.01688 0.01957 0.21217 85 4XX -0.00316 0.00550 0.00499 -0.00974 -0.00036 86 4YY 0.00094 -0.00330 0.00235 0.01401 0.00040 87 4ZZ 0.00218 -0.00471 0.00533 0.00408 0.00034 88 4XY -0.00487 0.00934 -0.00975 0.00135 -0.00070 89 4XZ 0.00000 0.00007 0.00024 -0.00037 0.01134 90 4YZ -0.00033 0.00078 -0.00101 -0.00011 0.00824 91 7 H 1S -0.06017 0.11446 0.00622 0.26424 -0.02658 92 2S -0.01334 0.02767 -0.00859 0.24011 -0.02491 93 8 H 1S 0.00858 -0.01974 -0.03407 -0.00190 -0.00115 94 2S 0.01094 -0.02156 -0.06505 -0.00005 0.01108 95 9 H 1S 0.00105 -0.00207 0.00232 0.00170 -0.01418 96 2S 0.00108 -0.00334 0.00630 -0.00012 -0.04515 97 10 H 1S -0.00087 0.00153 0.00352 -0.00305 -0.00201 98 2S -0.00064 0.00080 0.01547 -0.00303 0.00034 99 11 H 1S -0.00773 0.01748 -0.02578 -0.01817 -0.00987 100 2S -0.01288 0.02722 -0.05489 -0.04286 -0.01549 101 12 H 1S 0.01352 -0.02756 0.04392 0.00602 0.00445 102 2S 0.01768 -0.03079 0.09860 0.00380 0.01061 103 13 H 1S -0.00738 0.01849 0.02502 -0.01716 0.01437 104 2S -0.00956 0.02422 0.03789 -0.03623 0.00326 105 14 H 1S 0.00791 -0.02232 -0.02550 0.00916 -0.01289 106 2S 0.01351 -0.02884 -0.04299 0.02055 -0.05921 6 7 8 9 10 6 3S 0.23918 7 3PX 0.00169 0.05111 8 3PY 0.01091 0.00734 0.04782 9 3PZ -0.00655 -0.01281 0.01497 0.17107 10 4XX -0.00484 -0.00003 -0.00374 0.00173 0.00135 11 4YY 0.00481 0.00076 0.00621 -0.00108 -0.00103 12 4ZZ -0.01160 -0.00033 -0.00117 -0.00064 0.00032 13 4XY 0.00241 -0.00381 -0.00092 -0.00101 -0.00017 14 4XZ 0.00160 0.00129 -0.00140 -0.00789 -0.00003 15 4YZ -0.00128 -0.00005 -0.00151 -0.00407 0.00011 16 2 C 1S 0.00599 -0.00519 0.00294 -0.00342 -0.00483 17 2S 0.00892 0.02148 -0.01588 0.00907 0.00790 18 2PX -0.10580 -0.08099 0.01784 -0.01497 0.00204 19 2PY 0.03263 0.05746 -0.01109 -0.00432 0.00872 20 2PZ -0.00539 -0.02411 -0.00230 -0.00026 -0.00348 21 3S -0.01183 0.02188 -0.02323 0.02515 0.00983 22 3PX -0.02876 -0.03907 0.00552 -0.00812 0.00016 23 3PY 0.00244 0.02562 -0.00389 -0.00507 0.00423 24 3PZ -0.00026 -0.01214 -0.00106 -0.00441 -0.00169 25 4XX 0.00675 0.00111 -0.00193 0.00249 0.00036 26 4YY -0.00048 -0.00039 0.00337 0.00166 -0.00051 27 4ZZ -0.00408 -0.00232 -0.00029 -0.00471 -0.00001 28 4XY -0.00768 -0.00418 -0.00214 -0.00168 0.00042 29 4XZ 0.00355 0.00129 -0.00111 -0.00766 -0.00035 30 4YZ -0.00114 -0.00170 0.00035 0.00278 -0.00024 31 3 C 1S -0.00077 0.00532 -0.00188 -0.00303 0.00058 32 2S -0.00512 -0.01141 0.00734 0.00900 -0.00145 33 2PX 0.01102 0.03168 0.01435 0.00582 -0.00001 34 2PY -0.03405 -0.02927 0.01650 0.00885 -0.00385 35 2PZ 0.02016 0.00590 -0.00900 0.00845 0.00003 36 3S 0.00739 -0.01832 0.01333 0.00896 -0.00259 37 3PX -0.00336 0.01849 0.01315 0.02292 -0.00009 38 3PY -0.01884 -0.01457 0.01330 0.00013 -0.00277 39 3PZ 0.00997 0.00159 -0.00093 0.00539 -0.00030 40 4XX -0.00016 0.00099 -0.00010 0.00154 0.00014 41 4YY 0.00093 0.00003 -0.00079 0.00133 0.00020 42 4ZZ -0.00108 0.00026 0.00102 -0.00260 -0.00011 43 4XY -0.00265 -0.00384 0.00045 0.00055 0.00002 44 4XZ 0.00232 0.00062 -0.00026 0.00377 0.00005 45 4YZ -0.00104 -0.00180 0.00033 0.00161 -0.00013 46 4 C 1S 0.01901 0.00018 -0.00671 -0.00165 -0.00032 47 2S -0.03308 -0.00167 0.01122 0.00279 0.00100 48 2PX 0.03646 -0.02539 -0.02838 -0.01695 -0.00043 49 2PY -0.05218 0.00528 0.00943 -0.00967 0.00077 50 2PZ -0.02978 0.01346 0.00564 -0.11349 -0.00073 51 3S -0.05981 0.01134 0.02588 0.02130 0.00150 52 3PX 0.01134 -0.01086 -0.01240 -0.01009 -0.00008 53 3PY -0.02588 0.01240 0.00643 0.00128 0.00017 54 3PZ -0.02130 0.01009 0.00128 -0.09729 -0.00048 55 4XX 0.00150 -0.00008 -0.00017 0.00048 0.00015 56 4YY 0.00030 0.00018 -0.00017 0.00013 -0.00030 57 4ZZ 0.00105 -0.00025 -0.00031 -0.00087 0.00000 58 4XY 0.00189 -0.00248 -0.00083 0.00039 0.00003 59 4XZ 0.00181 0.00051 -0.00051 0.00255 -0.00002 60 4YZ -0.00070 0.00011 0.00032 0.00012 0.00003 61 5 C 1S 0.00540 -0.00568 -0.00251 -0.00016 0.00136 62 2S -0.02380 0.01463 0.01220 0.00075 -0.00262 63 2PX -0.07847 0.03250 0.02307 0.00340 0.00036 64 2PY -0.01992 0.02275 -0.00931 -0.00125 -0.00512 65 2PZ -0.03062 -0.00731 0.01195 -0.04264 0.00066 66 3S 0.00318 -0.00631 0.00941 -0.00980 -0.00413 67 3PX -0.00554 -0.00558 -0.00629 -0.00714 0.00064 68 3PY -0.01083 0.00230 0.00468 -0.00533 -0.00275 69 3PZ -0.02667 -0.00052 0.00774 -0.04284 0.00018 70 4XX 0.00099 -0.00188 -0.00021 -0.00123 0.00016 71 4YY 0.00171 -0.00062 -0.00146 0.00203 0.00007 72 4ZZ 0.00048 0.00015 -0.00015 -0.00115 0.00005 73 4XY 0.00660 -0.00290 -0.00293 -0.00148 -0.00016 74 4XZ -0.00188 0.00094 0.00047 -0.00320 0.00000 75 4YZ -0.00015 -0.00103 0.00107 0.00993 0.00008 76 6 C 1S -0.01021 0.01342 0.00958 0.00022 -0.00361 77 2S 0.04650 -0.03551 -0.03272 -0.00018 0.00578 78 2PX 0.15220 -0.05991 -0.05455 -0.02278 -0.00589 79 2PY 0.05538 -0.06268 -0.00013 0.01762 0.00878 80 2PZ -0.01534 -0.02363 0.02612 0.21253 0.00079 81 3S -0.00020 -0.00616 -0.02237 0.00444 0.00619 82 3PX 0.02536 -0.00200 -0.00729 -0.01228 -0.00208 83 3PY 0.00789 -0.02825 0.00354 0.01259 0.00293 84 3PZ -0.01275 -0.01456 0.01947 0.15156 0.00127 85 4XX 0.00250 0.00139 -0.00171 -0.00107 0.00074 86 4YY -0.00203 0.00115 0.00395 0.00107 -0.00068 87 4ZZ -0.00326 0.00106 0.00132 -0.00002 -0.00024 88 4XY 0.01135 -0.00349 -0.00018 -0.00002 -0.00059 89 4XZ -0.00108 -0.00030 0.00067 0.00793 0.00023 90 4YZ 0.00166 -0.00065 -0.00004 0.00672 0.00004 91 7 H 1S 0.10154 0.00818 0.08842 -0.00734 -0.01091 92 2S 0.03237 -0.00051 0.07244 -0.00578 -0.01013 93 8 H 1S -0.03481 -0.01065 -0.00445 0.00814 0.00814 94 2S -0.03137 -0.01789 -0.00342 0.01643 0.00590 95 9 H 1S -0.01365 -0.00043 0.00980 -0.01613 -0.00070 96 2S -0.01547 0.00234 0.00685 -0.04242 -0.00088 97 10 H 1S 0.01371 -0.00178 -0.00053 0.00007 -0.00105 98 2S 0.01523 0.00355 -0.00136 0.00207 -0.00223 99 11 H 1S 0.04526 -0.02580 -0.01042 -0.00933 0.00029 100 2S 0.05383 -0.03574 -0.02097 -0.01310 0.00120 101 12 H 1S -0.05482 0.01231 0.01075 0.00056 0.00888 102 2S -0.05929 0.02939 0.01466 0.00222 0.00730 103 13 H 1S 0.02433 0.02772 -0.00035 0.01164 0.00104 104 2S 0.02613 0.03306 -0.00680 0.00365 0.00172 105 14 H 1S -0.01527 -0.01665 -0.00778 -0.02423 0.00111 106 2S -0.01667 -0.01728 -0.00447 -0.05564 -0.00138 11 12 13 14 15 11 4YY 0.00187 12 4ZZ -0.00010 0.00093 13 4XY 0.00008 -0.00011 0.00094 14 4XZ -0.00010 0.00008 -0.00008 0.00077 15 4YZ -0.00017 0.00009 0.00005 0.00016 0.00021 16 2 C 1S 0.00111 0.00111 0.00436 -0.00130 0.00053 17 2S -0.00267 -0.00267 -0.00835 0.00232 -0.00095 18 2PX 0.00230 0.00458 0.01068 -0.00326 0.00154 19 2PY -0.01056 -0.00151 0.00229 0.00188 0.00034 20 2PZ 0.00026 0.00454 0.00216 0.01042 -0.00277 21 3S -0.00597 -0.00154 -0.00971 0.00155 -0.00098 22 3PX 0.00214 0.00135 0.00546 -0.00092 0.00093 23 3PY -0.00478 -0.00007 0.00047 0.00115 0.00036 24 3PZ 0.00026 0.00189 0.00142 0.00493 -0.00117 25 4XX -0.00055 -0.00043 0.00022 -0.00028 0.00003 26 4YY 0.00077 -0.00004 -0.00013 -0.00039 -0.00004 27 4ZZ -0.00009 0.00044 0.00032 0.00069 0.00002 28 4XY -0.00031 0.00029 0.00035 -0.00017 0.00016 29 4XZ 0.00013 0.00001 -0.00012 0.00074 0.00009 30 4YZ 0.00015 0.00013 -0.00009 0.00005 -0.00011 31 3 C 1S -0.00136 -0.00004 0.00106 0.00057 0.00016 32 2S 0.00299 -0.00010 -0.00212 -0.00142 -0.00018 33 2PX -0.00093 0.00045 0.00132 0.00035 -0.00022 34 2PY 0.00872 -0.00078 -0.00637 -0.00279 -0.00055 35 2PZ 0.00173 -0.00130 -0.00133 -0.00090 -0.00054 36 3S 0.00377 -0.00021 -0.00225 -0.00109 -0.00008 37 3PX 0.00014 0.00010 0.00033 -0.00138 -0.00081 38 3PY 0.00519 -0.00023 -0.00206 -0.00131 -0.00010 39 3PZ 0.00140 -0.00060 -0.00076 -0.00060 -0.00027 40 4XX -0.00023 -0.00003 0.00018 -0.00004 0.00002 41 4YY 0.00009 -0.00015 -0.00034 -0.00015 -0.00001 42 4ZZ -0.00011 0.00020 0.00018 0.00028 -0.00003 43 4XY 0.00016 0.00009 0.00026 -0.00015 0.00002 44 4XZ -0.00003 -0.00006 0.00003 -0.00007 0.00003 45 4YZ 0.00018 0.00009 -0.00013 0.00018 -0.00008 46 4 C 1S 0.00016 -0.00022 0.00018 0.00013 0.00000 47 2S -0.00066 0.00028 -0.00027 -0.00033 0.00010 48 2PX 0.00105 -0.00038 0.00265 -0.00032 0.00009 49 2PY -0.00042 0.00012 -0.00030 0.00001 0.00011 50 2PZ 0.00021 0.00100 0.00037 0.00213 -0.00091 51 3S 0.00030 0.00105 -0.00189 -0.00181 -0.00070 52 3PX 0.00018 -0.00025 0.00248 -0.00051 0.00011 53 3PY 0.00017 0.00031 -0.00083 -0.00051 -0.00032 54 3PZ -0.00013 0.00087 0.00039 0.00255 -0.00012 55 4XX -0.00030 0.00000 -0.00003 0.00002 0.00003 56 4YY 0.00052 -0.00004 0.00003 -0.00009 -0.00006 57 4ZZ -0.00004 0.00003 0.00004 0.00007 0.00001 58 4XY -0.00003 -0.00004 -0.00021 -0.00006 0.00000 59 4XZ 0.00009 -0.00007 -0.00006 0.00000 0.00007 60 4YZ -0.00006 0.00001 0.00000 -0.00007 -0.00009 61 5 C 1S -0.00182 -0.00009 -0.00109 0.00024 0.00015 62 2S 0.00423 0.00031 0.00205 -0.00051 -0.00038 63 2PX 0.00072 0.00008 0.00074 -0.00011 -0.00022 64 2PY 0.01056 -0.00029 0.00667 -0.00147 -0.00108 65 2PZ -0.00187 0.00076 0.00041 -0.00204 -0.00277 66 3S 0.00525 0.00001 0.00476 -0.00013 -0.00017 67 3PX -0.00121 -0.00051 0.00215 0.00029 0.00025 68 3PY 0.00511 0.00010 0.00228 -0.00045 -0.00057 69 3PZ -0.00084 0.00077 0.00051 -0.00052 -0.00158 70 4XX -0.00036 0.00002 -0.00024 0.00004 0.00003 71 4YY 0.00009 -0.00014 0.00039 -0.00011 -0.00004 72 4ZZ -0.00011 0.00005 -0.00014 0.00010 0.00005 73 4XY -0.00009 -0.00015 0.00029 0.00002 0.00004 74 4XZ 0.00002 0.00005 -0.00001 0.00006 -0.00005 75 4YZ -0.00006 -0.00005 -0.00008 -0.00049 -0.00020 76 6 C 1S 0.00121 0.00227 -0.00457 -0.00008 -0.00027 77 2S -0.00326 -0.00491 0.00937 0.00003 0.00060 78 2PX -0.00040 -0.00652 0.01116 -0.00013 0.00086 79 2PY -0.01279 -0.00303 -0.00140 -0.00024 0.00043 80 2PZ 0.00038 -0.00135 0.00071 -0.01315 -0.00658 81 3S -0.00425 -0.00263 0.00617 -0.00051 0.00057 82 3PX 0.00005 -0.00122 0.00173 0.00009 0.00033 83 3PY -0.00379 -0.00069 0.00053 -0.00068 -0.00001 84 3PZ -0.00028 -0.00101 -0.00026 -0.00940 -0.00428 85 4XX -0.00088 -0.00018 -0.00049 0.00022 0.00008 86 4YY 0.00104 0.00009 0.00014 -0.00013 -0.00011 87 4ZZ 0.00013 0.00031 -0.00035 -0.00002 -0.00004 88 4XY 0.00042 -0.00041 0.00045 -0.00008 -0.00006 89 4XZ -0.00019 -0.00003 -0.00009 -0.00033 -0.00021 90 4YZ -0.00006 -0.00006 -0.00008 -0.00019 -0.00003 91 7 H 1S 0.01655 -0.00591 0.00094 -0.00058 -0.00249 92 2S 0.01551 -0.00217 0.00130 -0.00095 -0.00187 93 8 H 1S -0.00405 -0.00090 0.00250 -0.00450 0.00122 94 2S -0.00371 -0.00054 0.00440 -0.00545 0.00089 95 9 H 1S -0.00064 0.00127 0.00075 0.00138 0.00009 96 2S -0.00078 0.00167 0.00117 0.00321 0.00014 97 10 H 1S 0.00158 0.00002 0.00018 -0.00021 -0.00020 98 2S 0.00314 -0.00012 0.00006 -0.00041 -0.00036 99 11 H 1S -0.00243 -0.00012 -0.00085 0.00027 0.00026 100 2S -0.00400 -0.00061 -0.00025 0.00050 0.00063 101 12 H 1S -0.00616 0.00103 -0.00406 0.00132 0.00047 102 2S -0.00589 0.00167 -0.00682 0.00125 0.00024 103 13 H 1S -0.00198 -0.00040 0.00079 0.00003 -0.00001 104 2S -0.00311 -0.00063 0.00072 0.00079 0.00056 105 14 H 1S -0.00111 0.00279 0.00052 0.00825 -0.00122 106 2S -0.00001 0.00330 0.00233 0.00823 -0.00031 16 17 18 19 20 16 2 C 1S 2.05056 17 2S -0.05330 0.30540 18 2PX -0.00154 0.00057 0.39556 19 2PY -0.00098 -0.00210 0.00446 0.38773 20 2PZ -0.00038 -0.00113 -0.00176 -0.00405 0.40008 21 3S -0.18621 0.28173 -0.03411 0.00085 -0.01070 22 3PX -0.00040 0.00721 0.18499 -0.00232 0.00675 23 3PY -0.00052 0.00225 0.00677 0.16938 0.00103 24 3PZ 0.00053 -0.00026 0.00693 0.00281 0.18389 25 4XX -0.01675 -0.00302 -0.00416 0.01207 -0.00950 26 4YY -0.01545 -0.00540 -0.00021 -0.01274 -0.00814 27 4ZZ -0.01782 -0.00045 0.00928 0.00386 0.02026 28 4XY -0.00135 0.00262 0.01613 0.00103 -0.00330 29 4XZ 0.00050 -0.00119 -0.00907 -0.00299 0.01130 30 4YZ 0.00027 -0.00077 -0.00353 -0.00856 0.00740 31 3 C 1S 0.01049 -0.01969 0.00345 0.06237 0.01558 32 2S -0.01969 0.03182 -0.00657 -0.12808 -0.03405 33 2PX 0.00345 -0.00657 0.00994 0.00488 -0.00059 34 2PY -0.06237 0.12808 -0.00488 -0.30200 -0.07331 35 2PZ -0.01558 0.03405 0.00059 -0.07331 -0.01571 36 3S 0.00598 0.00754 -0.01008 -0.13220 -0.02194 37 3PX 0.00190 -0.00550 -0.00218 0.00153 -0.01450 38 3PY -0.01386 0.03961 0.01286 -0.13801 -0.03247 39 3PZ -0.00424 0.01329 0.00284 -0.03816 -0.01043 40 4XX 0.00212 -0.00482 0.00094 0.00880 0.00019 41 4YY -0.00633 0.01115 0.00060 -0.00611 -0.00630 42 4ZZ 0.00171 -0.00426 -0.00011 0.00489 0.00790 43 4XY -0.00016 0.00018 0.01086 0.00036 0.00023 44 4XZ -0.00011 0.00033 0.00104 -0.00036 -0.00069 45 4YZ -0.00231 0.00432 0.00011 -0.00627 0.00857 46 4 C 1S -0.00212 0.00513 -0.00543 -0.01103 0.00057 47 2S 0.00470 -0.01173 0.01483 0.02755 -0.00149 48 2PX 0.00615 -0.01551 0.02035 0.02506 0.00239 49 2PY 0.00896 -0.02191 0.00964 0.03806 0.00448 50 2PZ 0.00124 -0.00664 -0.00707 -0.00204 0.00467 51 3S -0.00077 -0.00512 0.01102 0.03405 -0.02016 52 3PX 0.00532 -0.01141 0.03168 0.02927 -0.00590 53 3PY 0.00188 -0.00734 -0.01435 0.01650 -0.00900 54 3PZ 0.00303 -0.00900 -0.00582 0.00885 0.00845 55 4XX 0.00058 -0.00145 -0.00001 0.00385 -0.00003 56 4YY -0.00136 0.00299 -0.00093 -0.00872 -0.00173 57 4ZZ -0.00004 -0.00010 0.00045 0.00078 0.00130 58 4XY -0.00106 0.00212 -0.00132 -0.00637 -0.00133 59 4XZ -0.00057 0.00142 -0.00035 -0.00279 -0.00090 60 4YZ 0.00016 -0.00018 -0.00022 0.00055 0.00054 61 5 C 1S -0.00328 0.00580 -0.00876 -0.00390 -0.00263 62 2S 0.00603 -0.01262 0.01639 0.00926 0.00361 63 2PX 0.00620 -0.01462 0.00886 0.02550 0.00309 64 2PY 0.00609 -0.01238 0.03287 -0.01675 0.00449 65 2PZ 0.00447 -0.01512 0.00055 0.02165 -0.00437 66 3S 0.01708 -0.02542 0.07546 0.01399 0.02663 67 3PX 0.00608 -0.00937 0.02154 0.00934 0.00974 68 3PY 0.00514 -0.00719 0.02758 -0.01519 0.01191 69 3PZ 0.00345 -0.01149 0.00016 0.01866 0.00398 70 4XX -0.00020 0.00009 -0.00083 0.00131 -0.00023 71 4YY -0.00012 0.00026 0.00121 -0.00227 -0.00031 72 4ZZ -0.00042 0.00044 -0.00061 0.00016 0.00022 73 4XY 0.00013 -0.00050 0.00084 -0.00057 0.00053 74 4XZ 0.00000 -0.00010 -0.00070 0.00013 0.00063 75 4YZ -0.00015 0.00036 0.00001 -0.00039 -0.00157 76 6 C 1S -0.00311 0.00807 -0.01549 0.00178 -0.00123 77 2S 0.00699 -0.01697 0.04051 -0.00488 0.00502 78 2PX 0.01291 -0.03206 0.05338 -0.00932 0.01081 79 2PY 0.00082 -0.00493 0.01297 0.00505 -0.00347 80 2PZ 0.00009 -0.00247 0.00784 -0.00637 -0.03956 81 3S 0.00121 -0.01166 0.02157 0.02645 -0.02112 82 3PX 0.00296 -0.01096 0.00345 0.01220 -0.00794 83 3PY 0.00499 -0.00615 0.03763 0.00583 0.00427 84 3PZ -0.00104 0.00076 0.00249 -0.00474 -0.04455 85 4XX -0.00185 0.00381 -0.01110 0.00348 -0.00214 86 4YY 0.00127 -0.00222 0.00561 -0.00265 0.00124 87 4ZZ -0.00016 0.00035 0.00020 0.00034 0.00076 88 4XY 0.00089 -0.00185 0.00347 -0.00207 0.00080 89 4XZ -0.00036 0.00081 -0.00199 0.00039 0.00076 90 4YZ -0.00036 0.00085 -0.00056 -0.00082 -0.00023 91 7 H 1S 0.01226 -0.02595 0.03105 -0.03680 0.00943 92 2S 0.01558 -0.02887 0.06668 -0.07173 0.01978 93 8 H 1S -0.05249 0.10150 0.18967 0.12274 -0.14069 94 2S -0.00742 0.02308 0.16761 0.11343 -0.13035 95 9 H 1S 0.00786 -0.02132 -0.00619 0.02102 0.02903 96 2S 0.01002 -0.02308 -0.00443 0.04050 0.06362 97 10 H 1S -0.00619 0.01376 -0.00236 -0.03456 -0.00596 98 2S -0.00797 0.01820 -0.01540 -0.05785 -0.01030 99 11 H 1S -0.00125 0.00265 -0.00346 -0.00111 -0.00029 100 2S -0.00080 0.00241 0.00081 -0.00144 0.00032 101 12 H 1S -0.00799 0.01697 -0.03734 0.01588 -0.00695 102 2S -0.01120 0.02319 -0.07541 0.02573 -0.01674 103 13 H 1S 0.00843 -0.01907 -0.01302 0.03219 -0.00910 104 2S 0.00984 -0.02025 -0.02387 0.06404 -0.01220 105 14 H 1S -0.05075 0.09802 0.05943 0.02326 0.25649 106 2S -0.00513 0.01887 0.04970 0.01825 0.23101 21 22 23 24 25 21 3S 0.28770 22 3PX -0.01453 0.09316 23 3PY 0.00188 0.00084 0.07756 24 3PZ -0.00780 0.00703 0.00295 0.08546 25 4XX -0.00091 -0.00187 0.00452 -0.00423 0.00114 26 4YY -0.00498 -0.00018 -0.00511 -0.00389 -0.00015 27 4ZZ -0.00022 0.00440 0.00202 0.00957 -0.00043 28 4XY 0.00186 0.00739 0.00113 -0.00110 -0.00008 29 4XZ -0.00156 -0.00369 -0.00120 0.00521 -0.00034 30 4YZ -0.00016 -0.00185 -0.00368 0.00324 -0.00041 31 3 C 1S 0.00598 0.00190 0.01386 0.00424 0.00212 32 2S 0.00754 -0.00550 -0.03961 -0.01329 -0.00482 33 2PX -0.01008 -0.00218 -0.01286 -0.00284 0.00094 34 2PY 0.13220 -0.00153 -0.13801 -0.03816 -0.00880 35 2PZ 0.02194 0.01450 -0.03247 -0.01043 -0.00019 36 3S -0.01821 -0.00440 -0.03828 -0.00745 -0.00523 37 3PX -0.00440 -0.00731 -0.00720 -0.00840 0.00076 38 3PY 0.03828 0.00720 -0.06261 -0.01627 -0.00431 39 3PZ 0.00745 0.00840 -0.01627 -0.00645 -0.00037 40 4XX -0.00523 0.00076 0.00431 0.00037 0.00038 41 4YY 0.01156 0.00106 -0.00331 -0.00331 -0.00004 42 4ZZ -0.00402 -0.00136 0.00198 0.00379 -0.00014 43 4XY 0.00008 0.00545 0.00049 0.00022 -0.00014 44 4XZ -0.00036 0.00177 -0.00020 -0.00047 0.00013 45 4YZ 0.00428 0.00041 -0.00260 0.00391 -0.00044 46 4 C 1S 0.00100 -0.00111 -0.00742 0.00102 -0.00015 47 2S -0.00641 0.00463 0.01722 0.00062 0.00047 48 2PX -0.02800 0.02070 0.02240 0.00120 -0.00021 49 2PY -0.04932 -0.00464 0.03926 0.01438 0.00012 50 2PZ -0.00342 -0.03211 -0.00960 0.00271 -0.00191 51 3S 0.00739 -0.00336 0.01884 -0.00997 -0.00016 52 3PX -0.01832 0.01849 0.01457 -0.00159 0.00099 53 3PY -0.01333 -0.01315 0.01330 -0.00093 0.00010 54 3PZ -0.00896 -0.02292 0.00013 0.00539 -0.00154 55 4XX -0.00259 -0.00009 0.00277 0.00030 0.00014 56 4YY 0.00377 0.00014 -0.00519 -0.00140 -0.00023 57 4ZZ -0.00021 0.00010 0.00023 0.00060 -0.00003 58 4XY 0.00225 -0.00033 -0.00206 -0.00076 -0.00018 59 4XZ 0.00109 0.00138 -0.00131 -0.00060 0.00004 60 4YZ -0.00008 -0.00081 0.00010 0.00027 0.00002 61 5 C 1S 0.01667 -0.00569 -0.00330 -0.00287 0.00005 62 2S -0.02611 0.00789 0.00542 0.00427 -0.00039 63 2PX -0.02278 -0.00840 0.00990 0.00882 0.00076 64 2PY -0.03875 0.02626 -0.01358 0.00245 -0.00225 65 2PZ -0.00327 -0.03524 0.00305 -0.00140 -0.00007 66 3S -0.05209 0.04211 0.00734 0.01684 -0.00052 67 3PX -0.01350 0.00875 0.00202 0.00742 0.00109 68 3PY -0.01991 0.01641 -0.00671 0.00627 -0.00195 69 3PZ -0.00529 -0.02426 0.00408 0.00281 -0.00053 70 4XX 0.00041 -0.00076 0.00160 0.00006 0.00005 71 4YY 0.00070 0.00113 -0.00204 -0.00049 0.00007 72 4ZZ 0.00078 -0.00026 0.00006 0.00000 -0.00005 73 4XY -0.00159 0.00130 -0.00034 0.00043 0.00019 74 4XZ 0.00010 -0.00141 -0.00024 0.00028 -0.00009 75 4YZ 0.00119 0.00004 -0.00028 -0.00091 0.00018 76 6 C 1S 0.00295 -0.00834 0.00412 -0.00023 -0.00150 77 2S -0.01643 0.02400 -0.00711 0.00315 0.00307 78 2PX -0.06417 0.04582 -0.02290 0.01491 0.00787 79 2PY 0.02436 -0.00680 0.00647 -0.00152 0.00377 80 2PZ 0.01613 -0.01001 -0.01224 -0.02244 0.00407 81 3S -0.00226 0.00699 0.00524 -0.01035 0.00314 82 3PX -0.01998 0.00373 0.00093 -0.00010 0.00226 83 3PY -0.00140 0.01346 0.00609 0.00325 0.00093 84 3PZ 0.01612 -0.00787 -0.00751 -0.02386 0.00312 85 4XX 0.00642 -0.00594 0.00183 -0.00127 0.00029 86 4YY -0.00455 0.00320 -0.00100 0.00074 -0.00036 87 4ZZ 0.00040 -0.00030 0.00028 0.00029 -0.00018 88 4XY -0.00379 0.00308 -0.00177 0.00060 0.00023 89 4XZ 0.00206 -0.00136 0.00008 0.00009 0.00011 90 4YZ 0.00110 0.00083 -0.00029 -0.00024 0.00013 91 7 H 1S -0.06039 0.02332 -0.01722 0.00671 -0.00336 92 2S -0.05946 0.03821 -0.03029 0.01065 -0.00579 93 8 H 1S 0.08533 0.08731 0.05600 -0.05950 0.00495 94 2S 0.01273 0.07423 0.05069 -0.05503 0.00566 95 9 H 1S -0.02332 -0.01627 0.01300 0.01634 -0.00170 96 2S -0.02140 -0.01557 0.01748 0.03175 -0.00193 97 10 H 1S 0.03125 0.00292 -0.02883 -0.01003 -0.00075 98 2S 0.03093 -0.00256 -0.03988 -0.01167 -0.00136 99 11 H 1S 0.00730 0.00085 0.00325 -0.00197 0.00056 100 2S 0.00745 0.00448 0.00339 -0.00084 0.00126 101 12 H 1S 0.04568 -0.03173 0.01737 -0.00806 -0.00172 102 2S 0.05208 -0.05142 0.02154 -0.01214 -0.00127 103 13 H 1S -0.03347 -0.00453 0.01494 -0.00418 0.00228 104 2S -0.02775 -0.00721 0.02592 -0.00573 0.00380 105 14 H 1S 0.08035 0.03396 0.01414 0.12016 -0.00705 106 2S 0.00486 0.02519 0.01107 0.10888 -0.00665 26 27 28 29 30 26 4YY 0.00124 27 4ZZ -0.00055 0.00168 28 4XY -0.00017 0.00028 0.00119 29 4XZ -0.00019 0.00053 -0.00043 0.00094 30 4YZ 0.00009 0.00030 -0.00024 0.00024 0.00066 31 3 C 1S -0.00633 0.00171 0.00016 0.00011 -0.00231 32 2S 0.01115 -0.00426 -0.00018 -0.00033 0.00432 33 2PX 0.00060 -0.00011 -0.01086 -0.00104 0.00011 34 2PY 0.00611 -0.00489 0.00036 -0.00035 0.00627 35 2PZ 0.00630 -0.00790 0.00023 -0.00069 -0.00857 36 3S 0.01156 -0.00402 -0.00008 0.00036 0.00428 37 3PX 0.00106 -0.00136 -0.00545 -0.00177 0.00041 38 3PY 0.00331 -0.00198 0.00049 -0.00020 0.00260 39 3PZ 0.00331 -0.00379 0.00022 -0.00047 -0.00391 40 4XX -0.00004 -0.00014 0.00014 -0.00013 -0.00044 41 4YY 0.00003 -0.00039 0.00012 -0.00023 -0.00018 42 4ZZ -0.00039 0.00080 -0.00033 0.00029 0.00051 43 4XY -0.00012 0.00033 0.00084 -0.00026 -0.00002 44 4XZ 0.00023 -0.00029 -0.00026 -0.00018 -0.00023 45 4YZ -0.00018 0.00051 0.00002 0.00023 0.00051 46 4 C 1S -0.00049 0.00019 -0.00163 0.00025 0.00052 47 2S 0.00078 -0.00043 0.00370 -0.00068 -0.00126 48 2PX 0.00283 -0.00007 0.00779 0.00043 -0.00197 49 2PY 0.00194 -0.00091 0.00529 0.00005 -0.00167 50 2PZ -0.00125 0.00228 -0.00005 0.00396 -0.00247 51 3S 0.00093 -0.00108 0.00265 -0.00232 -0.00104 52 3PX 0.00003 0.00026 0.00384 -0.00062 -0.00180 53 3PY 0.00079 -0.00102 0.00045 -0.00026 -0.00033 54 3PZ -0.00133 0.00260 0.00055 0.00377 -0.00161 55 4XX 0.00020 -0.00011 -0.00002 -0.00005 -0.00013 56 4YY 0.00009 -0.00011 -0.00016 0.00003 0.00018 57 4ZZ -0.00015 0.00020 -0.00009 0.00006 0.00009 58 4XY 0.00034 -0.00018 0.00026 0.00003 0.00013 59 4XZ 0.00015 -0.00028 -0.00015 -0.00007 -0.00018 60 4YZ -0.00001 -0.00003 -0.00002 -0.00003 -0.00008 61 5 C 1S -0.00012 -0.00028 0.00014 0.00023 0.00021 62 2S 0.00028 0.00026 -0.00070 -0.00044 -0.00034 63 2PX -0.00112 -0.00022 -0.00076 -0.00062 -0.00037 64 2PY 0.00170 0.00048 0.00141 -0.00036 0.00004 65 2PZ -0.00132 0.00136 0.00174 -0.00004 -0.00027 66 3S 0.00022 0.00235 0.00174 -0.00053 -0.00138 67 3PX -0.00131 0.00072 0.00125 0.00006 -0.00052 68 3PY 0.00122 0.00095 0.00164 0.00007 0.00004 69 3PZ -0.00138 0.00190 0.00111 0.00082 0.00006 70 4XX 0.00005 -0.00003 0.00032 0.00005 -0.00008 71 4YY -0.00008 -0.00002 -0.00011 -0.00011 0.00010 72 4ZZ -0.00001 0.00007 -0.00004 0.00008 0.00001 73 4XY -0.00009 0.00004 0.00021 0.00010 -0.00002 74 4XZ -0.00004 0.00008 -0.00004 0.00012 -0.00006 75 4YZ 0.00014 -0.00033 -0.00004 -0.00050 0.00014 76 6 C 1S 0.00115 -0.00009 -0.00075 0.00015 -0.00008 77 2S -0.00221 0.00055 0.00193 -0.00044 -0.00001 78 2PX -0.00454 0.00067 0.00299 0.00123 -0.00031 79 2PY -0.00165 -0.00039 0.00174 -0.00132 0.00023 80 2PZ 0.00286 -0.00733 -0.00020 -0.01185 0.00291 81 3S -0.00246 -0.00028 -0.00006 -0.00154 -0.00040 82 3PX -0.00120 -0.00022 -0.00007 0.00037 -0.00044 83 3PY -0.00027 0.00045 0.00231 -0.00143 -0.00036 84 3PZ 0.00249 -0.00613 -0.00022 -0.00877 0.00166 85 4XX -0.00023 -0.00027 -0.00030 0.00021 -0.00004 86 4YY 0.00036 0.00010 -0.00003 -0.00011 0.00002 87 4ZZ 0.00006 0.00008 0.00001 -0.00001 0.00001 88 4XY 0.00003 0.00002 0.00002 0.00002 0.00001 89 4XZ 0.00003 -0.00020 -0.00012 -0.00032 0.00013 90 4YZ 0.00008 -0.00021 -0.00009 -0.00024 0.00009 91 7 H 1S 0.00655 -0.00015 -0.00449 0.00072 -0.00006 92 2S 0.00665 0.00125 -0.00146 0.00014 0.00079 93 8 H 1S -0.00283 -0.00185 0.01071 -0.01016 -0.00727 94 2S -0.00154 -0.00263 0.00957 -0.00954 -0.00657 95 9 H 1S -0.00112 0.00542 -0.00215 0.00159 0.00692 96 2S -0.00418 0.00791 -0.00183 0.00345 0.00552 97 10 H 1S -0.00049 0.00028 -0.00193 0.00008 0.00093 98 2S 0.00008 -0.00031 -0.00325 0.00036 0.00177 99 11 H 1S -0.00008 0.00028 0.00104 0.00049 -0.00021 100 2S -0.00055 0.00026 0.00265 0.00071 -0.00046 101 12 H 1S 0.00031 -0.00038 -0.00111 0.00006 -0.00006 102 2S 0.00039 -0.00165 -0.00261 0.00046 -0.00015 103 13 H 1S 0.00449 -0.00394 -0.00580 -0.00093 -0.00353 104 2S 0.00134 -0.00338 -0.00538 -0.00047 -0.00457 105 14 H 1S -0.00822 0.01587 0.00162 0.00647 0.00366 106 2S -0.00683 0.01529 0.00089 0.00765 0.00383 31 32 33 34 35 31 3 C 1S 2.05056 32 2S -0.05330 0.30540 33 2PX -0.00154 0.00057 0.39556 34 2PY 0.00098 0.00210 -0.00446 0.38773 35 2PZ 0.00038 0.00114 0.00176 -0.00405 0.40008 36 3S -0.18621 0.28173 -0.03411 -0.00085 0.01070 37 3PX -0.00040 0.00721 0.18499 0.00232 -0.00675 38 3PY 0.00052 -0.00225 -0.00677 0.16938 0.00103 39 3PZ -0.00053 0.00026 -0.00693 0.00281 0.18389 40 4XX -0.01675 -0.00302 -0.00417 -0.01207 0.00950 41 4YY -0.01545 -0.00540 -0.00021 0.01274 0.00814 42 4ZZ -0.01782 -0.00045 0.00928 -0.00386 -0.02026 43 4XY 0.00135 -0.00262 -0.01613 0.00103 -0.00330 44 4XZ -0.00050 0.00119 0.00906 -0.00299 0.01130 45 4YZ 0.00027 -0.00077 -0.00353 0.00856 -0.00740 46 4 C 1S 0.01242 -0.02263 0.06378 0.02973 -0.01256 47 2S -0.02391 0.03922 -0.13381 -0.06344 0.02919 48 2PX -0.05621 0.11452 -0.24600 -0.12292 0.05344 49 2PY -0.03235 0.06227 -0.13022 -0.05540 0.03144 50 2PZ 0.01238 -0.02431 0.04765 0.01255 0.02906 51 3S 0.00599 0.00892 -0.10580 -0.03263 0.00539 52 3PX -0.00519 0.02148 -0.08099 -0.05746 0.02411 53 3PY -0.00294 0.01588 -0.01784 -0.01109 -0.00230 54 3PZ 0.00342 -0.00907 0.01497 -0.00432 -0.00026 55 4XX -0.00483 0.00790 0.00204 -0.00872 0.00348 56 4YY 0.00111 -0.00267 0.00230 0.01056 -0.00026 57 4ZZ 0.00111 -0.00267 0.00458 0.00151 -0.00454 58 4XY -0.00436 0.00835 -0.01068 0.00229 0.00216 59 4XZ 0.00130 -0.00232 0.00326 0.00188 0.01042 60 4YZ 0.00053 -0.00095 0.00154 -0.00034 0.00277 61 5 C 1S -0.00311 0.00807 -0.01549 -0.00178 0.00123 62 2S 0.00699 -0.01697 0.04051 0.00488 -0.00502 63 2PX 0.01291 -0.03206 0.05338 0.00932 -0.01081 64 2PY -0.00082 0.00493 -0.01297 0.00505 -0.00347 65 2PZ -0.00009 0.00247 -0.00784 -0.00637 -0.03956 66 3S 0.00121 -0.01166 0.02157 -0.02645 0.02112 67 3PX 0.00296 -0.01096 0.00345 -0.01220 0.00794 68 3PY -0.00499 0.00615 -0.03763 0.00583 0.00427 69 3PZ 0.00104 -0.00076 -0.00249 -0.00474 -0.04455 70 4XX -0.00185 0.00381 -0.01110 -0.00348 0.00214 71 4YY 0.00127 -0.00222 0.00561 0.00265 -0.00124 72 4ZZ -0.00016 0.00035 0.00020 -0.00034 -0.00076 73 4XY -0.00089 0.00185 -0.00347 -0.00207 0.00080 74 4XZ 0.00036 -0.00081 0.00199 0.00039 0.00076 75 4YZ -0.00036 0.00085 -0.00056 0.00082 0.00023 76 6 C 1S -0.00328 0.00580 -0.00876 0.00390 0.00263 77 2S 0.00603 -0.01262 0.01639 -0.00926 -0.00361 78 2PX 0.00620 -0.01462 0.00886 -0.02550 -0.00309 79 2PY -0.00609 0.01238 -0.03287 -0.01675 0.00449 80 2PZ -0.00447 0.01512 -0.00055 0.02165 -0.00437 81 3S 0.01708 -0.02542 0.07546 -0.01399 -0.02663 82 3PX 0.00608 -0.00937 0.02153 -0.00934 -0.00974 83 3PY -0.00514 0.00719 -0.02758 -0.01519 0.01191 84 3PZ -0.00345 0.01149 -0.00016 0.01866 0.00398 85 4XX -0.00020 0.00009 -0.00083 -0.00131 0.00023 86 4YY -0.00012 0.00026 0.00121 0.00227 0.00031 87 4ZZ -0.00042 0.00044 -0.00061 -0.00016 -0.00022 88 4XY -0.00013 0.00050 -0.00084 -0.00057 0.00053 89 4XZ 0.00000 0.00010 0.00070 0.00013 0.00063 90 4YZ -0.00015 0.00036 0.00001 0.00039 0.00157 91 7 H 1S -0.00619 0.01376 -0.00236 0.03456 0.00596 92 2S -0.00797 0.01820 -0.01540 0.05785 0.01030 93 8 H 1S 0.00843 -0.01907 -0.01302 -0.03219 0.00910 94 2S 0.00984 -0.02025 -0.02387 -0.06404 0.01220 95 9 H 1S -0.05075 0.09802 0.05943 -0.02326 -0.25649 96 2S -0.00513 0.01887 0.04970 -0.01825 -0.23101 97 10 H 1S 0.01226 -0.02595 0.03105 0.03680 -0.00943 98 2S 0.01558 -0.02887 0.06668 0.07173 -0.01978 99 11 H 1S -0.00799 0.01697 -0.03734 -0.01588 0.00695 100 2S -0.01120 0.02319 -0.07541 -0.02573 0.01674 101 12 H 1S -0.00125 0.00265 -0.00346 0.00111 0.00029 102 2S -0.00080 0.00241 0.00081 0.00144 -0.00032 103 13 H 1S -0.05249 0.10150 0.18967 -0.12274 0.14069 104 2S -0.00742 0.02308 0.16761 -0.11343 0.13035 105 14 H 1S 0.00786 -0.02132 -0.00619 -0.02102 -0.02903 106 2S 0.01002 -0.02308 -0.00443 -0.04050 -0.06362 36 37 38 39 40 36 3S 0.28770 37 3PX -0.01453 0.09316 38 3PY -0.00188 -0.00084 0.07756 39 3PZ 0.00780 -0.00703 0.00295 0.08546 40 4XX -0.00091 -0.00187 -0.00452 0.00423 0.00114 41 4YY -0.00498 -0.00018 0.00511 0.00389 -0.00015 42 4ZZ -0.00022 0.00440 -0.00202 -0.00957 -0.00043 43 4XY -0.00186 -0.00739 0.00113 -0.00110 0.00008 44 4XZ 0.00156 0.00369 -0.00120 0.00521 0.00034 45 4YZ -0.00016 -0.00185 0.00368 -0.00324 -0.00041 46 4 C 1S -0.00255 0.01688 0.00607 -0.00274 -0.00505 47 2S 0.01987 -0.04713 -0.01438 0.00965 0.00906 48 2PX 0.12774 -0.12064 -0.05929 0.03077 0.00051 49 2PY 0.09764 -0.06200 -0.01678 0.01538 0.00917 50 2PZ -0.05064 0.02728 0.00056 0.00701 -0.00353 51 3S -0.01183 -0.02876 -0.00244 0.00026 0.00675 52 3PX 0.02188 -0.03907 -0.02562 0.01214 0.00111 53 3PY 0.02323 -0.00552 -0.00389 -0.00106 0.00193 54 3PZ -0.02515 0.00812 -0.00507 -0.00441 -0.00249 55 4XX 0.00983 0.00016 -0.00423 0.00169 0.00036 56 4YY -0.00597 0.00214 0.00478 -0.00026 -0.00055 57 4ZZ -0.00154 0.00135 0.00007 -0.00189 -0.00043 58 4XY 0.00971 -0.00546 0.00047 0.00142 -0.00022 59 4XZ -0.00155 0.00092 0.00115 0.00493 0.00028 60 4YZ -0.00098 0.00093 -0.00036 0.00117 0.00003 61 5 C 1S 0.00295 -0.00834 -0.00412 0.00023 -0.00150 62 2S -0.01643 0.02400 0.00711 -0.00315 0.00307 63 2PX -0.06417 0.04582 0.02290 -0.01491 0.00787 64 2PY -0.02436 0.00680 0.00647 -0.00152 -0.00377 65 2PZ -0.01613 0.01001 -0.01224 -0.02244 -0.00407 66 3S -0.00226 0.00699 -0.00524 0.01035 0.00314 67 3PX -0.01998 0.00373 -0.00093 0.00010 0.00226 68 3PY 0.00140 -0.01346 0.00609 0.00325 -0.00093 69 3PZ -0.01612 0.00787 -0.00751 -0.02386 -0.00312 70 4XX 0.00642 -0.00594 -0.00183 0.00127 0.00029 71 4YY -0.00455 0.00320 0.00100 -0.00074 -0.00036 72 4ZZ 0.00040 -0.00030 -0.00028 -0.00029 -0.00018 73 4XY 0.00379 -0.00308 -0.00177 0.00060 -0.00023 74 4XZ -0.00206 0.00136 0.00008 0.00009 -0.00011 75 4YZ 0.00110 0.00083 0.00029 0.00024 0.00013 76 6 C 1S 0.01667 -0.00569 0.00330 0.00287 0.00005 77 2S -0.02611 0.00789 -0.00542 -0.00427 -0.00039 78 2PX -0.02278 -0.00840 -0.00990 -0.00882 0.00076 79 2PY 0.03875 -0.02626 -0.01358 0.00245 0.00225 80 2PZ 0.00327 0.03524 0.00305 -0.00140 0.00007 81 3S -0.05209 0.04211 -0.00734 -0.01684 -0.00052 82 3PX -0.01350 0.00875 -0.00202 -0.00742 0.00109 83 3PY 0.01991 -0.01641 -0.00671 0.00627 0.00195 84 3PZ 0.00529 0.02426 0.00408 0.00281 0.00053 85 4XX 0.00041 -0.00076 -0.00160 -0.00006 0.00005 86 4YY 0.00070 0.00113 0.00204 0.00049 0.00007 87 4ZZ 0.00078 -0.00026 -0.00006 0.00000 -0.00005 88 4XY 0.00159 -0.00130 -0.00034 0.00043 -0.00019 89 4XZ -0.00010 0.00141 -0.00024 0.00028 0.00009 90 4YZ 0.00119 0.00004 0.00028 0.00091 0.00018 91 7 H 1S 0.03125 0.00292 0.02883 0.01003 -0.00075 92 2S 0.03093 -0.00256 0.03988 0.01167 -0.00136 93 8 H 1S -0.03347 -0.00453 -0.01494 0.00418 0.00228 94 2S -0.02775 -0.00721 -0.02592 0.00573 0.00380 95 9 H 1S 0.08035 0.03396 -0.01415 -0.12016 -0.00705 96 2S 0.00486 0.02519 -0.01107 -0.10888 -0.00665 97 10 H 1S -0.06039 0.02332 0.01722 -0.00671 -0.00336 98 2S -0.05946 0.03821 0.03029 -0.01065 -0.00579 99 11 H 1S 0.04568 -0.03173 -0.01737 0.00806 -0.00172 100 2S 0.05208 -0.05142 -0.02154 0.01214 -0.00127 101 12 H 1S 0.00730 0.00085 -0.00325 0.00197 0.00056 102 2S 0.00745 0.00448 -0.00339 0.00084 0.00126 103 13 H 1S 0.08533 0.08731 -0.05600 0.05950 0.00495 104 2S 0.01273 0.07423 -0.05069 0.05503 0.00566 105 14 H 1S -0.02332 -0.01627 -0.01300 -0.01634 -0.00170 106 2S -0.02140 -0.01557 -0.01748 -0.03175 -0.00193 41 42 43 44 45 41 4YY 0.00124 42 4ZZ -0.00055 0.00168 43 4XY 0.00017 -0.00028 0.00119 44 4XZ 0.00019 -0.00053 -0.00043 0.00094 45 4YZ 0.00009 0.00030 0.00024 -0.00024 0.00066 46 4 C 1S 0.00023 0.00253 -0.00464 0.00157 0.00088 47 2S -0.00146 -0.00572 0.00882 -0.00289 -0.00163 48 2PX -0.00093 -0.00593 0.01022 -0.00324 -0.00246 49 2PY -0.01018 -0.00300 -0.00182 -0.00218 -0.00035 50 2PZ -0.00060 0.00531 -0.00305 -0.00948 -0.00429 51 3S -0.00048 -0.00408 0.00768 -0.00355 -0.00114 52 3PX -0.00039 -0.00232 0.00418 -0.00129 -0.00170 53 3PY -0.00337 0.00029 -0.00214 -0.00111 -0.00035 54 3PZ -0.00166 0.00471 -0.00168 -0.00766 -0.00278 55 4XX -0.00051 -0.00001 -0.00042 0.00035 -0.00024 56 4YY 0.00077 -0.00009 0.00031 -0.00013 0.00015 57 4ZZ -0.00004 0.00044 -0.00029 -0.00001 0.00013 58 4XY 0.00013 -0.00032 0.00035 -0.00012 0.00009 59 4XZ 0.00039 -0.00069 -0.00017 0.00074 -0.00005 60 4YZ -0.00004 0.00002 -0.00016 -0.00009 -0.00011 61 5 C 1S 0.00115 -0.00009 0.00075 -0.00015 -0.00008 62 2S -0.00221 0.00055 -0.00193 0.00044 -0.00001 63 2PX -0.00454 0.00067 -0.00299 -0.00123 -0.00031 64 2PY 0.00165 0.00039 0.00174 -0.00132 -0.00023 65 2PZ -0.00286 0.00733 -0.00020 -0.01185 -0.00291 66 3S -0.00246 -0.00028 0.00006 0.00154 -0.00040 67 3PX -0.00120 -0.00022 0.00007 -0.00037 -0.00044 68 3PY 0.00027 -0.00045 0.00231 -0.00143 0.00036 69 3PZ -0.00249 0.00613 -0.00022 -0.00877 -0.00166 70 4XX -0.00023 -0.00027 0.00030 -0.00021 -0.00004 71 4YY 0.00036 0.00010 0.00003 0.00011 0.00002 72 4ZZ 0.00006 0.00008 -0.00001 0.00001 0.00001 73 4XY -0.00003 -0.00002 0.00002 0.00002 -0.00001 74 4XZ -0.00003 0.00020 -0.00012 -0.00032 -0.00013 75 4YZ 0.00008 -0.00021 0.00009 0.00024 0.00009 76 6 C 1S -0.00012 -0.00028 -0.00014 -0.00023 0.00021 77 2S 0.00028 0.00026 0.00070 0.00044 -0.00034 78 2PX -0.00112 -0.00022 0.00076 0.00062 -0.00037 79 2PY -0.00170 -0.00048 0.00141 -0.00036 -0.00004 80 2PZ 0.00132 -0.00136 0.00174 -0.00004 0.00027 81 3S 0.00022 0.00235 -0.00174 0.00053 -0.00138 82 3PX -0.00131 0.00072 -0.00125 -0.00006 -0.00052 83 3PY -0.00122 -0.00095 0.00164 0.00007 -0.00004 84 3PZ 0.00138 -0.00190 0.00111 0.00082 -0.00006 85 4XX 0.00005 -0.00003 -0.00032 -0.00005 -0.00008 86 4YY -0.00008 -0.00002 0.00011 0.00011 0.00010 87 4ZZ -0.00001 0.00007 0.00004 -0.00008 0.00001 88 4XY 0.00009 -0.00004 0.00021 0.00010 0.00002 89 4XZ 0.00004 -0.00008 -0.00004 0.00012 0.00006 90 4YZ 0.00014 -0.00033 0.00004 0.00050 0.00014 91 7 H 1S -0.00049 0.00028 0.00193 -0.00008 0.00093 92 2S 0.00008 -0.00031 0.00325 -0.00036 0.00177 93 8 H 1S 0.00449 -0.00394 0.00580 0.00093 -0.00353 94 2S 0.00134 -0.00338 0.00538 0.00047 -0.00457 95 9 H 1S -0.00822 0.01587 -0.00162 -0.00647 0.00366 96 2S -0.00683 0.01529 -0.00089 -0.00765 0.00383 97 10 H 1S 0.00655 -0.00015 0.00449 -0.00072 -0.00006 98 2S 0.00665 0.00125 0.00146 -0.00014 0.00079 99 11 H 1S 0.00031 -0.00038 0.00111 -0.00006 -0.00006 100 2S 0.00039 -0.00165 0.00261 -0.00046 -0.00015 101 12 H 1S -0.00008 0.00028 -0.00104 -0.00049 -0.00021 102 2S -0.00055 0.00026 -0.00265 -0.00071 -0.00046 103 13 H 1S -0.00283 -0.00185 -0.01071 0.01016 -0.00727 104 2S -0.00154 -0.00263 -0.00957 0.00954 -0.00657 105 14 H 1S -0.00112 0.00542 0.00215 -0.00159 0.00692 106 2S -0.00418 0.00791 0.00183 -0.00345 0.00552 46 47 48 49 50 46 4 C 1S 2.05315 47 2S -0.06401 0.32779 48 2PX 0.00441 -0.00230 0.41289 49 2PY -0.00008 0.00510 -0.01299 0.41594 50 2PZ -0.00024 -0.00214 -0.00881 -0.00724 0.33598 51 3S -0.16518 0.26201 -0.02291 -0.00257 0.01178 52 3PX -0.00486 0.01255 0.13536 -0.00458 0.01191 53 3PY 0.00441 -0.02061 -0.01914 0.13066 0.01500 54 3PZ 0.00005 0.00001 0.00945 0.01277 0.23635 55 4XX -0.01642 -0.00431 0.00123 0.01265 -0.00327 56 4YY -0.02050 0.00286 0.00118 -0.02094 0.00317 57 4ZZ -0.01137 -0.01582 0.00094 0.00056 0.00052 58 4XY 0.00063 -0.00162 0.01508 -0.00007 -0.00222 59 4XZ 0.00054 -0.00107 -0.00302 -0.00239 -0.01005 60 4YZ 0.00102 -0.00207 -0.00098 0.00314 0.00616 61 5 C 1S 0.02022 -0.03976 0.07217 -0.04510 -0.00200 62 2S -0.04053 0.06970 -0.14894 0.08862 0.00482 63 2PX -0.07494 0.14698 -0.21703 0.15257 0.03524 64 2PY 0.04329 -0.09001 0.15641 -0.05936 0.02632 65 2PZ 0.00126 -0.00406 0.03310 0.02654 0.30185 66 3S -0.00310 0.02915 -0.06845 0.08037 -0.00495 67 3PX -0.00833 0.03125 -0.02459 0.03159 0.01681 68 3PY 0.00858 -0.01810 0.07379 -0.00107 0.01607 69 3PZ -0.00060 -0.00167 0.01688 0.01957 0.21217 70 4XX -0.00316 0.00550 0.00499 0.00974 0.00036 71 4YY 0.00094 -0.00330 0.00235 -0.01401 -0.00040 72 4ZZ 0.00218 -0.00471 0.00533 -0.00408 -0.00034 73 4XY 0.00487 -0.00934 0.00975 0.00135 -0.00070 74 4XZ 0.00000 -0.00007 -0.00024 -0.00037 0.01134 75 4YZ -0.00033 0.00078 -0.00101 0.00011 -0.00824 76 6 C 1S -0.00339 0.00774 -0.00761 0.01155 -0.00020 77 2S 0.00873 -0.01915 0.02455 -0.02947 -0.00035 78 2PX 0.00589 -0.01233 0.01568 -0.00949 -0.00554 79 2PY -0.01457 0.03814 -0.02957 0.03959 -0.00515 80 2PZ -0.00011 -0.00169 0.00642 -0.00658 -0.02560 81 3S -0.00008 -0.00938 -0.03765 -0.05130 0.01881 82 3PX -0.00672 0.00943 -0.04155 0.02621 0.00936 83 3PY -0.00663 0.01863 -0.00082 0.04455 -0.00923 84 3PZ -0.00211 0.00331 -0.00320 -0.00338 -0.03604 85 4XX -0.00021 0.00081 -0.00166 0.00079 0.00123 86 4YY -0.00074 0.00136 -0.00366 0.00326 -0.00245 87 4ZZ 0.00008 -0.00006 0.00084 -0.00019 0.00165 88 4XY 0.00189 -0.00390 0.00640 -0.00569 -0.00188 89 4XZ -0.00032 0.00058 -0.00176 0.00024 -0.00338 90 4YZ -0.00007 0.00023 -0.00131 -0.00131 -0.01336 91 7 H 1S -0.00087 0.00153 0.00352 0.00305 0.00201 92 2S -0.00064 0.00080 0.01547 0.00303 -0.00034 93 8 H 1S -0.00738 0.01849 0.02502 0.01716 -0.01437 94 2S -0.00956 0.02422 0.03789 0.03623 -0.00326 95 9 H 1S 0.00791 -0.02232 -0.02550 -0.00915 0.01289 96 2S 0.01351 -0.02884 -0.04299 -0.02055 0.05921 97 10 H 1S -0.06017 0.11446 0.00622 -0.26424 0.02658 98 2S -0.01334 0.02767 -0.00859 -0.24011 0.02491 99 11 H 1S 0.01352 -0.02756 0.04392 -0.00602 -0.00445 100 2S 0.01768 -0.03079 0.09860 -0.00380 -0.01061 101 12 H 1S -0.00773 0.01748 -0.02578 0.01817 0.00987 102 2S -0.01288 0.02722 -0.05489 0.04286 0.01549 103 13 H 1S 0.00858 -0.01974 -0.03407 0.00190 0.00115 104 2S 0.01094 -0.02156 -0.06505 0.00005 -0.01108 105 14 H 1S 0.00105 -0.00207 0.00232 -0.00170 0.01418 106 2S 0.00108 -0.00334 0.00630 0.00012 0.04515 51 52 53 54 55 51 3S 0.23918 52 3PX 0.00169 0.05111 53 3PY -0.01091 -0.00734 0.04782 54 3PZ 0.00655 0.01281 0.01497 0.17107 55 4XX -0.00484 -0.00003 0.00374 -0.00173 0.00135 56 4YY 0.00481 0.00076 -0.00621 0.00108 -0.00103 57 4ZZ -0.01160 -0.00033 0.00117 0.00064 0.00032 58 4XY -0.00241 0.00381 -0.00092 -0.00101 0.00017 59 4XZ -0.00160 -0.00129 -0.00140 -0.00789 0.00003 60 4YZ -0.00128 -0.00005 0.00151 0.00407 0.00011 61 5 C 1S -0.01021 0.01342 -0.00958 -0.00022 -0.00361 62 2S 0.04650 -0.03551 0.03272 0.00018 0.00578 63 2PX 0.15220 -0.05991 0.05455 0.02278 -0.00589 64 2PY -0.05538 0.06268 -0.00013 0.01762 -0.00878 65 2PZ 0.01534 0.02363 0.02612 0.21253 -0.00079 66 3S -0.00020 -0.00616 0.02237 -0.00444 0.00619 67 3PX 0.02536 -0.00200 0.00729 0.01228 -0.00208 68 3PY -0.00789 0.02825 0.00354 0.01259 -0.00293 69 3PZ 0.01275 0.01456 0.01947 0.15156 -0.00127 70 4XX 0.00250 0.00139 0.00171 0.00107 0.00074 71 4YY -0.00203 0.00115 -0.00395 -0.00107 -0.00068 72 4ZZ -0.00326 0.00106 -0.00132 0.00002 -0.00024 73 4XY -0.01135 0.00349 -0.00018 -0.00002 0.00059 74 4XZ 0.00108 0.00030 0.00067 0.00793 -0.00023 75 4YZ 0.00166 -0.00065 0.00004 -0.00672 0.00004 76 6 C 1S 0.00540 -0.00568 0.00251 0.00016 0.00136 77 2S -0.02380 0.01463 -0.01220 -0.00075 -0.00262 78 2PX -0.07847 0.03250 -0.02307 -0.00340 0.00036 79 2PY 0.01992 -0.02275 -0.00931 -0.00125 0.00512 80 2PZ 0.03061 0.00731 0.01195 -0.04264 -0.00066 81 3S 0.00318 -0.00631 -0.00941 0.00980 -0.00413 82 3PX -0.00554 -0.00558 0.00629 0.00714 0.00064 83 3PY 0.01083 -0.00230 0.00468 -0.00533 0.00275 84 3PZ 0.02667 0.00052 0.00774 -0.04284 -0.00018 85 4XX 0.00099 -0.00188 0.00021 0.00123 0.00016 86 4YY 0.00171 -0.00062 0.00146 -0.00203 0.00007 87 4ZZ 0.00048 0.00015 0.00015 0.00115 0.00005 88 4XY -0.00660 0.00290 -0.00293 -0.00148 0.00016 89 4XZ 0.00188 -0.00094 0.00047 -0.00320 0.00000 90 4YZ -0.00015 -0.00103 -0.00107 -0.00993 0.00008 91 7 H 1S 0.01371 -0.00178 0.00053 -0.00007 -0.00105 92 2S 0.01523 0.00355 0.00136 -0.00207 -0.00223 93 8 H 1S 0.02433 0.02772 0.00035 -0.01164 0.00104 94 2S 0.02613 0.03306 0.00680 -0.00365 0.00172 95 9 H 1S -0.01527 -0.01665 0.00778 0.02423 0.00111 96 2S -0.01667 -0.01728 0.00447 0.05564 -0.00138 97 10 H 1S 0.10154 0.00818 -0.08842 0.00734 -0.01091 98 2S 0.03237 -0.00052 -0.07244 0.00578 -0.01013 99 11 H 1S -0.05482 0.01231 -0.01075 -0.00056 0.00888 100 2S -0.05929 0.02939 -0.01466 -0.00222 0.00730 101 12 H 1S 0.04526 -0.02580 0.01042 0.00933 0.00029 102 2S 0.05383 -0.03574 0.02097 0.01310 0.00120 103 13 H 1S -0.03481 -0.01065 0.00445 -0.00814 0.00814 104 2S -0.03137 -0.01789 0.00342 -0.01643 0.00590 105 14 H 1S -0.01365 -0.00043 -0.00980 0.01613 -0.00070 106 2S -0.01547 0.00234 -0.00685 0.04242 -0.00088 56 57 58 59 60 56 4YY 0.00187 57 4ZZ -0.00010 0.00093 58 4XY -0.00008 0.00011 0.00094 59 4XZ 0.00010 -0.00008 -0.00008 0.00077 60 4YZ -0.00017 0.00009 -0.00005 -0.00016 0.00021 61 5 C 1S 0.00121 0.00227 0.00457 0.00008 -0.00027 62 2S -0.00326 -0.00491 -0.00937 -0.00003 0.00060 63 2PX -0.00040 -0.00652 -0.01116 0.00013 0.00086 64 2PY 0.01279 0.00303 -0.00140 -0.00024 -0.00043 65 2PZ -0.00038 0.00135 0.00071 -0.01315 0.00658 66 3S -0.00425 -0.00263 -0.00617 0.00051 0.00057 67 3PX 0.00005 -0.00122 -0.00173 -0.00009 0.00033 68 3PY 0.00379 0.00069 0.00053 -0.00068 0.00001 69 3PZ 0.00028 0.00101 -0.00026 -0.00940 0.00428 70 4XX -0.00088 -0.00018 0.00049 -0.00022 0.00008 71 4YY 0.00104 0.00009 -0.00014 0.00013 -0.00011 72 4ZZ 0.00013 0.00031 0.00035 0.00002 -0.00004 73 4XY -0.00042 0.00041 0.00045 -0.00008 0.00006 74 4XZ 0.00019 0.00003 -0.00009 -0.00033 0.00021 75 4YZ -0.00006 -0.00006 0.00008 0.00019 -0.00003 76 6 C 1S -0.00182 -0.00009 0.00109 -0.00024 0.00015 77 2S 0.00423 0.00031 -0.00205 0.00051 -0.00038 78 2PX 0.00072 0.00008 -0.00074 0.00011 -0.00022 79 2PY -0.01056 0.00029 0.00667 -0.00147 0.00108 80 2PZ 0.00187 -0.00076 0.00041 -0.00204 0.00277 81 3S 0.00525 0.00001 -0.00476 0.00013 -0.00017 82 3PX -0.00121 -0.00051 -0.00215 -0.00029 0.00025 83 3PY -0.00511 -0.00010 0.00228 -0.00045 0.00057 84 3PZ 0.00084 -0.00077 0.00051 -0.00052 0.00158 85 4XX -0.00036 0.00002 0.00024 -0.00004 0.00003 86 4YY 0.00009 -0.00014 -0.00039 0.00011 -0.00004 87 4ZZ -0.00011 0.00005 0.00014 -0.00010 0.00005 88 4XY 0.00009 0.00015 0.00029 0.00002 -0.00004 89 4XZ -0.00002 -0.00005 -0.00001 0.00006 0.00005 90 4YZ -0.00006 -0.00005 0.00008 0.00049 -0.00020 91 7 H 1S 0.00158 0.00002 -0.00018 0.00021 -0.00020 92 2S 0.00314 -0.00012 -0.00006 0.00041 -0.00036 93 8 H 1S -0.00198 -0.00040 -0.00079 -0.00003 -0.00001 94 2S -0.00311 -0.00063 -0.00072 -0.00079 0.00056 95 9 H 1S -0.00111 0.00279 -0.00052 -0.00825 -0.00122 96 2S -0.00001 0.00330 -0.00233 -0.00823 -0.00031 97 10 H 1S 0.01655 -0.00591 -0.00094 0.00058 -0.00249 98 2S 0.01551 -0.00217 -0.00130 0.00095 -0.00187 99 11 H 1S -0.00616 0.00103 0.00406 -0.00132 0.00047 100 2S -0.00589 0.00167 0.00682 -0.00125 0.00024 101 12 H 1S -0.00243 -0.00012 0.00085 -0.00027 0.00026 102 2S -0.00400 -0.00061 0.00025 -0.00050 0.00063 103 13 H 1S -0.00405 -0.00090 -0.00250 0.00450 0.00122 104 2S -0.00371 -0.00054 -0.00440 0.00545 0.00089 105 14 H 1S -0.00064 0.00127 -0.00075 -0.00138 0.00009 106 2S -0.00078 0.00167 -0.00117 -0.00321 0.00014 61 62 63 64 65 61 5 C 1S 2.05260 62 2S -0.06323 0.32772 63 2PX -0.00132 0.00695 0.42439 64 2PY 0.00354 -0.00170 -0.00575 0.40791 65 2PZ 0.00004 -0.00063 -0.00803 -0.00559 0.33801 66 3S -0.15801 0.24356 -0.03520 0.01648 -0.00759 67 3PX 0.01111 -0.03615 0.10534 0.00555 0.00497 68 3PY -0.00132 -0.00330 -0.00382 0.13590 0.00920 69 3PZ -0.00046 0.00280 0.01043 0.01264 0.22944 70 4XX -0.01996 0.00215 -0.00726 -0.01518 0.00415 71 4YY -0.01700 -0.00370 -0.00174 0.01485 -0.00229 72 4ZZ -0.01153 -0.01556 0.00018 0.00047 -0.00091 73 4XY -0.00169 0.00247 -0.01766 0.00001 0.00200 74 4XZ 0.00112 -0.00223 0.00402 0.00275 0.00993 75 4YZ 0.00089 -0.00185 0.00120 -0.00219 -0.00390 76 6 C 1S 0.01427 -0.02768 -0.00147 -0.07216 0.00769 77 2S -0.02768 0.04733 -0.00298 0.15114 -0.01631 78 2PX -0.00147 -0.00298 0.00480 -0.00073 -0.00025 79 2PY 0.07216 -0.15114 0.00073 -0.31154 0.04424 80 2PZ -0.00769 0.01631 0.00025 0.04424 0.08453 81 3S -0.00225 0.02944 0.05893 0.12759 -0.00481 82 3PX -0.00456 0.01689 0.04758 -0.02535 0.00600 83 3PY 0.01232 -0.03842 0.00569 -0.10122 0.01374 84 3PZ -0.00123 0.00454 0.00401 0.01317 0.03932 85 4XX 0.00273 -0.00658 0.00025 -0.01131 0.00137 86 4YY -0.00741 0.01301 0.00074 0.00722 -0.00312 87 4ZZ 0.00166 -0.00384 -0.00092 -0.00516 0.00267 88 4XY -0.00027 -0.00002 -0.01217 -0.00056 -0.00001 89 4XZ 0.00023 -0.00034 0.00182 -0.00048 -0.00025 90 4YZ 0.00113 -0.00204 -0.00024 -0.00305 -0.01178 91 7 H 1S -0.00825 0.01921 0.00178 0.03863 -0.00533 92 2S -0.01160 0.02589 0.00494 0.07634 -0.01128 93 8 H 1S -0.00131 0.00195 0.00383 0.00249 0.00446 94 2S -0.00220 0.00343 0.00945 0.00433 0.02447 95 9 H 1S -0.00099 0.00469 0.00891 0.00328 0.05458 96 2S -0.00223 0.00656 0.01716 0.00811 0.08123 97 10 H 1S 0.01319 -0.02802 -0.02601 0.03675 -0.00248 98 2S 0.01521 -0.02749 -0.03919 0.08000 -0.00599 99 11 H 1S -0.06042 0.11429 -0.23556 -0.11933 0.03442 100 2S -0.01303 0.02515 -0.21697 -0.11117 0.02962 101 12 H 1S 0.01226 -0.02592 0.02193 -0.04534 0.00408 102 2S 0.01408 -0.02543 0.04955 -0.08939 0.01254 103 13 H 1S -0.00603 0.01513 0.01886 -0.01700 -0.03350 104 2S -0.00799 0.01940 0.03713 -0.02451 -0.05405 105 14 H 1S -0.00085 0.00010 -0.00086 0.00317 0.00294 106 2S -0.00171 0.00248 0.00106 0.00975 0.02966 66 67 68 69 70 66 3S 0.21811 67 3PX -0.02814 0.03895 68 3PY 0.00907 0.00166 0.05154 69 3PZ -0.00477 0.00677 0.01152 0.15915 70 4XX 0.00355 -0.00198 -0.00381 0.00184 0.00138 71 4YY -0.00246 0.00055 0.00384 -0.00110 -0.00076 72 4ZZ -0.01069 0.00152 0.00024 -0.00056 -0.00005 73 4XY 0.00590 -0.00325 0.00015 0.00059 0.00052 74 4XZ -0.00247 0.00137 0.00113 0.00714 -0.00015 75 4YZ -0.00183 0.00002 -0.00090 -0.00354 -0.00001 76 6 C 1S -0.00225 -0.00456 -0.01232 0.00123 0.00273 77 2S 0.02944 0.01689 0.03842 -0.00454 -0.00658 78 2PX 0.05893 0.04758 -0.00569 -0.00401 0.00025 79 2PY -0.12759 0.02535 -0.10122 0.01317 0.01131 80 2PZ 0.00481 -0.00600 0.01374 0.03932 -0.00137 81 3S -0.00296 0.02288 0.02531 0.00572 -0.00876 82 3PX 0.02288 0.01817 -0.01048 0.00478 0.00024 83 3PY -0.02531 0.01048 -0.02924 0.00278 0.00466 84 3PZ -0.00572 -0.00478 0.00278 0.01313 -0.00065 85 4XX -0.00876 0.00024 -0.00466 0.00065 0.00037 86 4YY 0.01162 -0.00206 0.00320 -0.00178 -0.00015 87 4ZZ -0.00224 -0.00066 -0.00111 0.00153 0.00025 88 4XY 0.00453 -0.00148 0.00019 -0.00079 0.00023 89 4XZ -0.00165 0.00004 -0.00049 -0.00074 -0.00007 90 4YZ -0.00140 -0.00021 -0.00147 -0.00864 -0.00005 91 7 H 1S 0.03763 -0.01263 0.03137 -0.00238 -0.00117 92 2S 0.04294 -0.01151 0.04453 -0.00461 -0.00232 93 8 H 1S 0.02134 0.00868 0.00160 -0.00083 0.00081 94 2S 0.02521 0.01308 0.00369 0.01151 0.00146 95 9 H 1S -0.01137 -0.00519 -0.00436 0.04956 -0.00133 96 2S -0.00753 0.00005 -0.00047 0.06950 -0.00186 97 10 H 1S -0.04105 -0.00470 0.00583 0.00006 -0.00555 98 2S -0.03697 -0.00990 0.01722 -0.00086 -0.00781 99 11 H 1S 0.11013 -0.06971 -0.03660 0.01033 0.01121 100 2S 0.04603 -0.04963 -0.03157 0.00676 0.01073 101 12 H 1S -0.06785 -0.00688 -0.01840 0.00481 0.00067 102 2S -0.07032 -0.00529 -0.03263 0.00946 0.00221 103 13 H 1S 0.02154 0.00500 -0.02116 -0.02848 -0.00199 104 2S 0.02059 0.00958 -0.02493 -0.04068 -0.00254 105 14 H 1S 0.01939 0.00761 0.00905 0.00923 -0.00003 106 2S 0.02131 0.00881 0.01200 0.03067 -0.00003 71 72 73 74 75 71 4YY 0.00132 72 4ZZ 0.00027 0.00089 73 4XY -0.00016 -0.00015 0.00130 74 4XZ 0.00008 0.00011 -0.00022 0.00044 75 4YZ 0.00001 0.00003 -0.00011 -0.00024 0.00063 76 6 C 1S -0.00741 0.00166 0.00027 -0.00023 0.00113 77 2S 0.01301 -0.00384 0.00002 0.00034 -0.00204 78 2PX 0.00074 -0.00092 0.01217 -0.00182 -0.00024 79 2PY -0.00722 0.00516 -0.00056 -0.00048 0.00305 80 2PZ 0.00312 -0.00267 -0.00001 -0.00025 0.01178 81 3S 0.01162 -0.00224 -0.00453 0.00165 -0.00140 82 3PX -0.00206 -0.00066 0.00148 -0.00004 -0.00021 83 3PY -0.00320 0.00111 0.00019 -0.00049 0.00147 84 3PZ 0.00178 -0.00153 -0.00079 -0.00074 0.00864 85 4XX -0.00015 0.00025 -0.00023 0.00007 -0.00005 86 4YY -0.00006 -0.00050 0.00000 -0.00014 0.00001 87 4ZZ -0.00050 0.00026 0.00004 0.00005 0.00008 88 4XY 0.00000 -0.00004 0.00097 -0.00022 0.00004 89 4XZ 0.00014 -0.00005 -0.00022 -0.00006 0.00043 90 4YZ 0.00001 0.00008 -0.00004 -0.00043 0.00047 91 7 H 1S -0.00087 -0.00012 -0.00169 0.00020 -0.00008 92 2S 0.00014 -0.00038 -0.00196 0.00026 -0.00019 93 8 H 1S -0.00004 -0.00035 0.00044 -0.00079 0.00135 94 2S -0.00043 -0.00069 0.00108 -0.00043 0.00175 95 9 H 1S 0.00039 0.00063 -0.00028 0.00067 -0.00106 96 2S 0.00062 0.00065 -0.00061 0.00221 -0.00291 97 10 H 1S 0.00872 0.00077 -0.00501 0.00118 -0.00039 98 2S 0.00950 0.00124 -0.00312 0.00125 -0.00052 99 11 H 1S -0.00551 -0.00581 0.01231 -0.00333 -0.00116 100 2S -0.00497 -0.00206 0.01187 -0.00285 -0.00074 101 12 H 1S 0.00175 0.00080 -0.00791 0.00140 -0.00071 102 2S -0.00218 0.00119 -0.00810 0.00151 -0.00009 103 13 H 1S 0.00011 -0.00013 -0.00041 0.00017 0.00032 104 2S 0.00011 -0.00021 -0.00112 -0.00025 -0.00001 105 14 H 1S -0.00023 0.00042 0.00051 0.00068 -0.00232 106 2S -0.00044 0.00053 0.00078 0.00160 -0.00408 76 77 78 79 80 76 6 C 1S 2.05260 77 2S -0.06323 0.32772 78 2PX -0.00132 0.00695 0.42439 79 2PY -0.00354 0.00170 0.00575 0.40791 80 2PZ -0.00004 0.00063 0.00803 -0.00559 0.33801 81 3S -0.15801 0.24356 -0.03520 -0.01648 0.00759 82 3PX 0.01111 -0.03615 0.10534 -0.00554 -0.00497 83 3PY 0.00132 0.00330 0.00382 0.13590 0.00920 84 3PZ 0.00046 -0.00280 -0.01043 0.01264 0.22944 85 4XX -0.01996 0.00215 -0.00726 0.01518 -0.00415 86 4YY -0.01700 -0.00370 -0.00174 -0.01485 0.00229 87 4ZZ -0.01153 -0.01556 0.00018 -0.00047 0.00091 88 4XY 0.00169 -0.00247 0.01766 0.00001 0.00200 89 4XZ -0.00112 0.00222 -0.00402 0.00275 0.00993 90 4YZ 0.00089 -0.00185 0.00120 0.00219 0.00390 91 7 H 1S 0.01319 -0.02802 -0.02601 -0.03675 0.00248 92 2S 0.01521 -0.02749 -0.03919 -0.08000 0.00599 93 8 H 1S -0.00603 0.01513 0.01886 0.01700 0.03350 94 2S -0.00799 0.01940 0.03713 0.02451 0.05405 95 9 H 1S -0.00085 0.00010 -0.00086 -0.00317 -0.00294 96 2S -0.00171 0.00248 0.00106 -0.00975 -0.02966 97 10 H 1S -0.00825 0.01921 0.00178 -0.03863 0.00533 98 2S -0.01160 0.02589 0.00494 -0.07634 0.01128 99 11 H 1S 0.01226 -0.02592 0.02193 0.04534 -0.00408 100 2S 0.01408 -0.02543 0.04955 0.08939 -0.01254 101 12 H 1S -0.06042 0.11429 -0.23556 0.11933 -0.03442 102 2S -0.01303 0.02515 -0.21697 0.11117 -0.02962 103 13 H 1S -0.00131 0.00195 0.00383 -0.00249 -0.00446 104 2S -0.00220 0.00343 0.00945 -0.00433 -0.02447 105 14 H 1S -0.00099 0.00469 0.00891 -0.00328 -0.05458 106 2S -0.00223 0.00656 0.01716 -0.00811 -0.08123 81 82 83 84 85 81 3S 0.21811 82 3PX -0.02814 0.03895 83 3PY -0.00907 -0.00166 0.05154 84 3PZ 0.00477 -0.00677 0.01152 0.15915 85 4XX 0.00355 -0.00198 0.00381 -0.00184 0.00138 86 4YY -0.00246 0.00055 -0.00384 0.00110 -0.00076 87 4ZZ -0.01069 0.00152 -0.00024 0.00056 -0.00005 88 4XY -0.00590 0.00325 0.00015 0.00059 -0.00052 89 4XZ 0.00247 -0.00137 0.00113 0.00714 0.00015 90 4YZ -0.00183 0.00002 0.00090 0.00354 -0.00001 91 7 H 1S -0.04105 -0.00470 -0.00583 -0.00006 -0.00555 92 2S -0.03697 -0.00990 -0.01722 0.00086 -0.00781 93 8 H 1S 0.02154 0.00501 0.02116 0.02848 -0.00199 94 2S 0.02059 0.00958 0.02493 0.04068 -0.00254 95 9 H 1S 0.01939 0.00761 -0.00905 -0.00923 -0.00003 96 2S 0.02131 0.00881 -0.01200 -0.03067 -0.00003 97 10 H 1S 0.03763 -0.01263 -0.03137 0.00238 -0.00117 98 2S 0.04294 -0.01151 -0.04453 0.00461 -0.00232 99 11 H 1S -0.06785 -0.00688 0.01840 -0.00481 0.00067 100 2S -0.07032 -0.00529 0.03263 -0.00946 0.00221 101 12 H 1S 0.11013 -0.06971 0.03660 -0.01033 0.01121 102 2S 0.04603 -0.04962 0.03157 -0.00676 0.01073 103 13 H 1S 0.02134 0.00868 -0.00160 0.00083 0.00081 104 2S 0.02521 0.01308 -0.00369 -0.01151 0.00146 105 14 H 1S -0.01137 -0.00519 0.00436 -0.04956 -0.00133 106 2S -0.00753 0.00005 0.00047 -0.06950 -0.00186 86 87 88 89 90 86 4YY 0.00132 87 4ZZ 0.00027 0.00089 88 4XY 0.00016 0.00015 0.00130 89 4XZ -0.00008 -0.00011 -0.00022 0.00044 90 4YZ 0.00001 0.00003 0.00011 0.00024 0.00063 91 7 H 1S 0.00872 0.00077 0.00501 -0.00118 -0.00039 92 2S 0.00950 0.00124 0.00312 -0.00125 -0.00052 93 8 H 1S 0.00011 -0.00013 0.00041 -0.00017 0.00032 94 2S 0.00011 -0.00021 0.00112 0.00025 -0.00001 95 9 H 1S -0.00023 0.00042 -0.00051 -0.00068 -0.00232 96 2S -0.00044 0.00053 -0.00078 -0.00160 -0.00408 97 10 H 1S -0.00087 -0.00012 0.00169 -0.00020 -0.00008 98 2S 0.00014 -0.00038 0.00196 -0.00026 -0.00019 99 11 H 1S 0.00175 0.00080 0.00791 -0.00140 -0.00071 100 2S -0.00218 0.00119 0.00810 -0.00151 -0.00009 101 12 H 1S -0.00551 -0.00581 -0.01231 0.00333 -0.00116 102 2S -0.00497 -0.00206 -0.01187 0.00285 -0.00074 103 13 H 1S -0.00004 -0.00035 -0.00044 0.00079 0.00135 104 2S -0.00043 -0.00069 -0.00108 0.00043 0.00175 105 14 H 1S 0.00039 0.00063 0.00028 -0.00067 -0.00106 106 2S 0.00062 0.00065 0.00061 -0.00221 -0.00291 91 92 93 94 95 91 7 H 1S 0.21683 92 2S 0.17341 0.15950 93 8 H 1S -0.01907 -0.01595 0.21418 94 2S -0.01847 -0.01499 0.17348 0.15839 95 9 H 1S -0.00016 -0.00475 -0.02573 -0.02568 0.21301 96 2S 0.00015 -0.00367 -0.03222 -0.03178 0.17461 97 10 H 1S 0.00460 0.00871 -0.00981 -0.01999 -0.00219 98 2S 0.00871 0.01630 -0.02219 -0.03306 0.00691 99 11 H 1S -0.01007 -0.02077 0.00204 0.00321 -0.00371 100 2S -0.02304 -0.03341 0.00716 0.01064 -0.01342 101 12 H 1S -0.02355 -0.02926 -0.00730 -0.01547 0.00146 102 2S -0.02602 -0.03441 -0.01747 -0.02478 0.00306 103 13 H 1S -0.00981 -0.02219 -0.00034 0.00481 -0.02257 104 2S -0.01999 -0.03306 0.00481 0.00791 -0.04753 105 14 H 1S -0.00219 0.00691 -0.02257 -0.04753 0.02920 106 2S 0.00619 0.01475 -0.05008 -0.05595 0.05459 96 97 98 99 100 96 2S 0.16678 97 10 H 1S 0.00619 0.21683 98 2S 0.01475 0.17341 0.15950 99 11 H 1S -0.00761 -0.02355 -0.02926 0.21754 100 2S -0.01725 -0.02602 -0.03441 0.17625 0.16617 101 12 H 1S 0.00210 -0.01007 -0.02077 -0.02012 -0.02092 102 2S 0.00302 -0.02304 -0.03341 -0.02092 -0.02345 103 13 H 1S -0.05008 -0.01907 -0.01595 -0.00730 -0.01747 104 2S -0.05595 -0.01847 -0.01499 -0.01547 -0.02478 105 14 H 1S 0.05459 -0.00016 -0.00475 0.00146 0.00306 106 2S 0.08083 0.00015 -0.00367 0.00210 0.00302 101 102 103 104 105 101 12 H 1S 0.21754 102 2S 0.17625 0.16617 103 13 H 1S 0.00204 0.00716 0.21418 104 2S 0.00321 0.01064 0.17348 0.15839 105 14 H 1S -0.00371 -0.01342 -0.02573 -0.02568 0.21301 106 2S -0.00761 -0.01725 -0.03222 -0.03178 0.17461 106 106 2S 0.16678 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05315 2 2S -0.01402 0.32779 3 2PX 0.00000 0.00000 0.41289 4 2PY 0.00000 0.00000 0.00000 0.41594 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.33598 6 3S -0.03044 0.21282 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07712 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07444 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.13466 10 4XX -0.00130 -0.00306 0.00000 0.00000 0.00000 11 4YY -0.00162 0.00203 0.00000 0.00000 0.00000 12 4ZZ -0.00090 -0.01123 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 -0.00022 -0.00109 -0.00032 -0.00004 17 2S -0.00020 0.00530 0.02054 0.00567 0.00077 18 2PX -0.00123 0.02401 0.04761 0.01756 0.00223 19 2PY -0.00029 0.00577 0.01657 -0.00021 0.00030 20 2PZ -0.00004 0.00092 0.00251 0.00075 0.00186 21 3S -0.00013 0.00584 0.02583 0.01002 0.00181 22 3PX -0.00166 0.02134 0.01534 0.01019 0.00156 23 3PY -0.00030 0.00330 0.00975 -0.00191 0.00002 24 3PZ -0.00005 0.00077 0.00176 0.00045 0.00131 25 4XX -0.00009 0.00182 0.00011 0.00158 0.00021 26 4YY 0.00000 -0.00014 -0.00014 -0.00015 0.00002 27 4ZZ 0.00000 -0.00034 -0.00054 -0.00014 0.00003 28 4XY -0.00007 0.00112 0.00178 -0.00002 0.00012 29 4XZ -0.00001 0.00013 0.00020 0.00009 0.00085 30 4YZ 0.00000 0.00004 0.00010 0.00000 0.00020 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00003 -0.00005 -0.00011 0.00000 33 2PX 0.00000 -0.00004 -0.00005 -0.00006 0.00000 34 2PY 0.00000 -0.00013 -0.00015 -0.00033 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 -0.00028 -0.00079 -0.00227 -0.00001 37 3PX 0.00001 -0.00031 -0.00036 0.00034 0.00015 38 3PY 0.00010 -0.00191 -0.00164 -0.00364 0.00007 39 3PZ 0.00000 0.00000 -0.00001 -0.00011 0.00007 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00001 0.00001 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00001 0.00003 0.00004 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 -0.00001 0.00000 -0.00002 0.00000 48 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 49 2PY 0.00000 -0.00002 0.00000 -0.00007 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 51 3S 0.00003 -0.00070 0.00000 -0.00149 0.00003 52 3PX 0.00000 0.00000 -0.00033 0.00000 0.00000 53 3PY 0.00005 -0.00079 0.00000 -0.00080 0.00002 54 3PZ 0.00000 0.00001 0.00000 -0.00003 -0.00146 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00008 -0.00010 -0.00023 0.00000 63 2PX 0.00000 -0.00005 -0.00004 -0.00008 0.00000 64 2PY 0.00000 -0.00030 -0.00025 -0.00056 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00004 66 3S 0.00000 -0.00052 0.00117 -0.00298 -0.00007 67 3PX -0.00007 0.00070 0.00034 0.00211 -0.00005 68 3PY 0.00012 -0.00258 -0.00007 -0.00514 -0.00008 69 3PZ 0.00000 0.00003 0.00002 -0.00003 -0.00124 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00001 0.00003 0.00004 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00002 0.00003 0.00006 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00003 76 6 C 1S 0.00000 -0.00079 -0.00267 -0.00100 0.00000 77 2S -0.00080 0.01429 0.03624 0.01295 0.00003 78 2PX -0.00278 0.03576 0.04661 0.03040 0.00032 79 2PY -0.00096 0.01316 0.03116 0.00017 -0.00014 80 2PZ 0.00000 0.00003 0.00030 -0.00015 0.03521 81 3S -0.00020 0.01052 0.01490 0.01051 -0.00003 82 3PX -0.00093 0.01508 0.00147 0.00576 0.00014 83 3PY -0.00057 0.00525 0.01345 -0.00014 -0.00008 84 3PZ 0.00000 0.00002 0.00014 -0.00010 0.05166 85 4XX -0.00013 0.00150 -0.00122 0.00251 0.00000 86 4YY 0.00001 -0.00052 -0.00055 -0.00042 0.00000 87 4ZZ 0.00000 -0.00044 -0.00066 -0.00030 0.00000 88 4XY -0.00019 0.00173 0.00217 -0.00004 0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00179 90 4YZ 0.00000 0.00000 0.00001 0.00000 0.00078 91 7 H 1S -0.00200 0.03155 0.00007 0.09757 0.00101 92 2S -0.00123 0.01321 -0.00007 0.06346 0.00067 93 8 H 1S 0.00000 -0.00014 -0.00052 0.00000 0.00000 94 2S 0.00015 -0.00227 -0.00705 0.00000 -0.00019 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 -0.00005 0.00007 0.00000 0.00036 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00014 0.00028 0.00027 -0.00001 101 12 H 1S 0.00000 -0.00022 -0.00074 -0.00001 -0.00001 102 2S 0.00025 -0.00338 -0.01109 -0.00004 -0.00010 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00010 0.00016 0.00019 0.00000 105 14 H 1S 0.00000 -0.00018 -0.00033 -0.00004 -0.00014 106 2S 0.00019 -0.00320 -0.00366 -0.00061 -0.00417 6 7 8 9 10 6 3S 0.23918 7 3PX 0.00000 0.05111 8 3PY 0.00000 0.00000 0.04782 9 3PZ 0.00000 0.00000 0.00000 0.17107 10 4XX -0.00305 0.00000 0.00000 0.00000 0.00135 11 4YY 0.00303 0.00000 0.00000 0.00000 -0.00034 12 4ZZ -0.00731 0.00000 0.00000 0.00000 0.00011 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 0.00030 -0.00051 -0.00015 -0.00006 -0.00008 17 2S 0.00262 0.00972 0.00365 0.00072 0.00158 18 2PX 0.02139 0.01030 0.00293 0.00086 -0.00045 19 2PY 0.00335 0.00945 -0.00126 -0.00013 0.00151 20 2PZ 0.00019 0.00138 -0.00007 -0.00005 0.00021 21 3S -0.00600 0.01139 0.00614 0.00231 0.00276 22 3PX 0.01497 0.00108 0.00150 0.00077 -0.00005 23 3PY 0.00064 0.00695 -0.00144 -0.00024 0.00102 24 3PZ 0.00002 0.00114 -0.00005 -0.00216 0.00014 25 4XX 0.00189 0.00037 0.00046 0.00021 0.00009 26 4YY -0.00011 -0.00015 -0.00040 0.00011 -0.00009 27 4ZZ -0.00085 -0.00082 0.00005 -0.00017 0.00000 28 4XY 0.00051 0.00020 0.00015 0.00003 -0.00010 29 4XZ 0.00008 0.00002 0.00002 0.00092 -0.00003 30 4YZ 0.00001 0.00003 0.00000 0.00017 0.00002 31 3 C 1S 0.00000 0.00005 0.00003 0.00000 0.00000 32 2S -0.00022 -0.00077 -0.00081 -0.00006 0.00000 33 2PX -0.00031 -0.00055 0.00105 0.00003 0.00000 34 2PY -0.00157 -0.00215 -0.00153 -0.00007 -0.00001 35 2PZ 0.00006 0.00003 0.00007 0.00023 0.00000 36 3S 0.00105 -0.00268 -0.00320 -0.00013 -0.00009 37 3PX 0.00049 -0.00014 0.00324 0.00035 0.00000 38 3PY -0.00452 -0.00359 -0.00347 0.00000 -0.00027 39 3PZ 0.00015 0.00002 0.00002 0.00076 0.00000 40 4XX -0.00001 0.00004 0.00001 -0.00001 0.00000 41 4YY 0.00005 0.00000 0.00009 -0.00001 0.00000 42 4ZZ -0.00003 0.00001 -0.00007 0.00001 0.00000 43 4XY 0.00007 0.00007 0.00003 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00006 0.00000 45 4YZ 0.00000 -0.00001 0.00000 0.00004 0.00000 46 4 C 1S 0.00003 0.00000 0.00005 0.00000 0.00000 47 2S -0.00070 0.00000 -0.00079 0.00001 0.00000 48 2PX 0.00000 -0.00033 0.00000 0.00000 0.00000 49 2PY -0.00149 0.00000 -0.00080 -0.00003 0.00000 50 2PZ 0.00003 0.00000 0.00002 -0.00146 0.00000 51 3S -0.00527 0.00000 -0.00502 0.00014 0.00002 52 3PX 0.00000 -0.00096 0.00000 0.00000 0.00000 53 3PY -0.00502 0.00000 -0.00218 0.00002 0.00001 54 3PZ 0.00014 0.00000 0.00002 -0.00852 0.00000 55 4XX 0.00002 0.00000 0.00001 0.00000 0.00000 56 4YY 0.00001 0.00000 0.00002 0.00000 0.00000 57 4ZZ 0.00001 0.00000 0.00001 0.00000 0.00000 58 4XY 0.00000 -0.00004 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 0.00003 0.00006 0.00005 0.00000 0.00000 62 2S -0.00131 -0.00109 -0.00169 0.00001 -0.00001 63 2PX -0.00244 -0.00027 -0.00186 0.00002 0.00000 64 2PY -0.00116 -0.00183 0.00107 -0.00001 -0.00003 65 2PZ 0.00011 -0.00004 0.00011 -0.00146 0.00000 66 3S 0.00053 0.00094 -0.00261 -0.00016 -0.00017 67 3PX -0.00082 -0.00019 0.00156 -0.00011 0.00003 68 3PY -0.00301 -0.00057 -0.00138 -0.00015 -0.00032 69 3PZ 0.00045 -0.00001 0.00022 -0.00707 0.00000 70 4XX 0.00004 0.00008 0.00002 -0.00001 0.00000 71 4YY 0.00011 0.00006 0.00020 0.00002 0.00000 72 4ZZ 0.00002 -0.00001 0.00001 0.00000 0.00000 73 4XY 0.00019 0.00003 0.00018 -0.00001 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00006 0.00000 75 4YZ 0.00000 -0.00001 0.00001 0.00032 0.00000 76 6 C 1S -0.00066 -0.00149 -0.00064 0.00000 -0.00014 77 2S 0.01677 0.01714 0.00949 0.00000 0.00157 78 2PX 0.03312 0.00358 0.00995 0.00019 -0.00144 79 2PY 0.00724 0.01143 -0.00002 -0.00009 0.00226 80 2PZ -0.00009 0.00020 -0.00013 0.05175 0.00001 81 3S -0.00012 0.00320 0.00697 -0.00006 0.00203 82 3PX 0.01316 -0.00024 0.00203 0.00016 -0.00067 83 3PY 0.00246 0.00786 0.00147 -0.00010 0.00085 84 3PZ -0.00018 0.00019 -0.00015 0.08802 0.00002 85 4XX 0.00082 -0.00045 0.00050 0.00001 0.00018 86 4YY -0.00057 -0.00048 -0.00061 -0.00001 -0.00020 87 4ZZ -0.00084 -0.00040 -0.00030 0.00000 -0.00003 88 4XY 0.00084 0.00009 -0.00001 0.00000 -0.00016 89 4XZ 0.00000 0.00000 0.00000 0.00110 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00056 0.00000 91 7 H 1S 0.03841 0.00013 0.04530 0.00039 -0.00130 92 2S 0.02285 -0.00001 0.04193 0.00034 -0.00357 93 8 H 1S -0.00246 -0.00199 0.00006 -0.00024 0.00012 94 2S -0.00800 -0.00735 0.00010 -0.00105 0.00074 95 9 H 1S -0.00011 -0.00001 -0.00022 0.00019 0.00000 96 2S -0.00103 0.00019 -0.00079 0.00260 -0.00001 97 10 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 98 2S 0.00016 0.00000 0.00004 0.00000 0.00000 99 11 H 1S 0.00012 0.00018 0.00009 -0.00001 0.00000 100 2S 0.00185 0.00197 0.00143 -0.00009 0.00001 101 12 H 1S -0.00405 -0.00240 -0.00021 -0.00001 0.00014 102 2S -0.01553 -0.01235 -0.00061 -0.00008 0.00096 103 13 H 1S 0.00005 0.00016 0.00000 0.00001 0.00000 104 2S 0.00079 0.00160 0.00042 0.00004 0.00001 105 14 H 1S -0.00114 -0.00246 0.00040 -0.00296 0.00001 106 2S -0.00440 -0.00548 0.00049 -0.01457 -0.00015 11 12 13 14 15 11 4YY 0.00187 12 4ZZ -0.00003 0.00093 13 4XY 0.00000 0.00000 0.00094 14 4XZ 0.00000 0.00000 0.00000 0.00077 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00021 16 2 C 1S 0.00001 0.00000 -0.00007 -0.00001 0.00000 17 2S -0.00025 -0.00016 0.00106 0.00010 0.00002 18 2PX -0.00034 -0.00041 0.00186 0.00020 0.00006 19 2PY -0.00016 -0.00007 -0.00003 0.00008 0.00000 20 2PZ -0.00001 0.00002 0.00009 0.00094 0.00013 21 3S -0.00134 -0.00032 0.00064 0.00004 0.00001 22 3PX -0.00081 -0.00048 0.00026 0.00002 0.00002 23 3PY -0.00057 -0.00001 0.00003 0.00002 0.00000 24 3PZ -0.00002 -0.00007 0.00003 0.00059 0.00007 25 4XX -0.00010 -0.00004 -0.00005 -0.00002 0.00000 26 4YY 0.00002 0.00000 0.00000 -0.00002 0.00000 27 4ZZ 0.00000 0.00002 -0.00002 -0.00001 0.00000 28 4XY 0.00001 -0.00002 0.00002 0.00001 0.00000 29 4XZ 0.00001 0.00000 0.00001 -0.00010 0.00001 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00001 0.00000 0.00001 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00006 0.00000 0.00005 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00019 -0.00001 0.00006 0.00000 0.00000 37 3PX -0.00001 0.00000 0.00001 0.00000 0.00000 38 3PY 0.00057 -0.00002 0.00012 0.00001 0.00000 39 3PZ 0.00001 0.00000 0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 53 3PY 0.00002 0.00001 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00003 0.00000 0.00001 0.00000 0.00000 63 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00013 0.00000 0.00007 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 66 3S 0.00034 0.00000 0.00014 0.00000 0.00000 67 3PX -0.00011 -0.00002 0.00002 0.00000 0.00000 68 3PY 0.00071 0.00001 0.00014 0.00000 0.00000 69 3PZ 0.00001 0.00000 0.00000 0.00001 0.00005 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 0.00002 0.00000 -0.00018 0.00000 0.00000 77 2S -0.00051 -0.00046 0.00174 0.00000 0.00000 78 2PX -0.00009 -0.00080 0.00249 0.00000 0.00001 79 2PY -0.00038 -0.00022 -0.00005 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00001 0.00208 0.00062 81 3S -0.00120 -0.00068 0.00046 0.00000 0.00000 82 3PX 0.00002 -0.00046 0.00005 0.00000 0.00000 83 3PY -0.00058 -0.00016 -0.00004 0.00000 0.00000 84 3PZ 0.00000 -0.00001 0.00000 0.00130 0.00036 85 4XX -0.00025 -0.00002 -0.00014 0.00000 0.00000 86 4YY 0.00006 0.00001 0.00001 0.00000 0.00000 87 4ZZ 0.00001 0.00002 -0.00003 0.00000 0.00000 88 4XY 0.00002 -0.00004 0.00004 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00007 0.00004 90 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 91 7 H 1S 0.00753 -0.00072 0.00002 0.00000 0.00015 92 2S 0.00670 -0.00077 0.00001 0.00000 0.00003 93 8 H 1S -0.00001 0.00000 0.00000 0.00002 0.00000 94 2S -0.00025 -0.00004 -0.00003 0.00009 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00001 0.00002 -0.00001 -0.00002 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00002 0.00000 0.00000 0.00000 0.00000 101 12 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 102 2S -0.00042 0.00012 -0.00007 0.00001 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00002 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00002 0.00000 0.00010 0.00001 106 2S 0.00000 0.00031 -0.00005 0.00041 0.00001 16 17 18 19 20 16 2 C 1S 2.05056 17 2S -0.01168 0.30540 18 2PX 0.00000 0.00000 0.39556 19 2PY 0.00000 0.00000 0.00000 0.38773 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.40008 21 3S -0.03431 0.22884 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.10540 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.09651 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.10477 25 4XX -0.00133 -0.00214 0.00000 0.00000 0.00000 26 4YY -0.00122 -0.00383 0.00000 0.00000 0.00000 27 4ZZ -0.00141 -0.00032 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 -0.00015 0.00000 -0.00111 -0.00007 32 2S -0.00015 0.00386 0.00000 0.02313 0.00152 33 2PX 0.00000 0.00000 0.00063 0.00000 0.00000 34 2PY -0.00111 0.02313 0.00000 0.07096 0.00541 35 2PZ -0.00007 0.00152 0.00000 0.00541 -0.00072 36 3S 0.00028 0.00210 0.00000 0.02859 0.00117 37 3PX 0.00000 0.00000 -0.00041 0.00000 0.00000 38 3PY -0.00144 0.01922 0.00000 0.02835 0.00314 39 3PZ -0.00011 0.00159 0.00000 0.00369 -0.00169 40 4XX 0.00000 -0.00023 0.00000 -0.00071 0.00000 41 4YY -0.00011 0.00236 0.00000 0.00174 0.00062 42 4ZZ 0.00000 -0.00025 0.00000 -0.00049 0.00003 43 4XY 0.00000 0.00000 0.00110 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00003 0.00000 0.00000 45 4YZ -0.00002 0.00030 0.00000 0.00070 0.00058 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00003 -0.00004 -0.00013 0.00000 48 2PX 0.00000 -0.00005 -0.00005 -0.00015 0.00000 49 2PY 0.00000 -0.00011 -0.00006 -0.00033 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 -0.00022 -0.00031 -0.00157 0.00006 52 3PX 0.00005 -0.00077 -0.00055 -0.00215 0.00003 53 3PY 0.00003 -0.00081 0.00105 -0.00153 0.00007 54 3PZ 0.00000 -0.00006 0.00003 -0.00007 0.00023 55 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 56 4YY 0.00000 0.00001 0.00000 0.00006 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00001 0.00000 0.00005 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 -0.00001 -0.00002 -0.00001 0.00000 63 2PX 0.00000 -0.00001 -0.00002 -0.00003 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 -0.00048 -0.00168 -0.00019 -0.00003 67 3PX 0.00003 -0.00051 -0.00118 -0.00037 -0.00003 68 3PY 0.00002 -0.00023 -0.00109 0.00018 -0.00002 69 3PZ 0.00000 -0.00003 0.00000 -0.00003 0.00005 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 -0.00005 -0.00029 0.00000 0.00000 78 2PX 0.00000 -0.00023 -0.00081 0.00000 -0.00002 79 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 80 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00005 81 3S 0.00001 -0.00058 -0.00129 -0.00001 0.00014 82 3PX 0.00006 -0.00157 -0.00051 -0.00002 0.00015 83 3PY 0.00000 -0.00001 -0.00005 0.00018 0.00000 84 3PZ 0.00000 0.00001 -0.00005 0.00000 -0.00130 85 4XX 0.00000 0.00002 0.00016 0.00000 0.00000 86 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00015 -0.00023 -0.00037 -0.00002 92 2S 0.00019 -0.00277 -0.00399 -0.00583 -0.00032 93 8 H 1S -0.00159 0.02669 0.04908 0.02059 0.02569 94 2S -0.00067 0.01081 0.03211 0.01409 0.01762 95 9 H 1S 0.00000 -0.00013 -0.00001 -0.00021 -0.00027 96 2S 0.00013 -0.00231 -0.00006 -0.00316 -0.00444 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00007 0.00003 0.00032 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 0.00009 0.00044 0.00002 0.00001 103 13 H 1S 0.00000 -0.00012 -0.00007 -0.00042 -0.00001 104 2S 0.00013 -0.00205 -0.00093 -0.00631 -0.00012 105 14 H 1S -0.00151 0.02549 0.00494 0.00088 0.08810 106 2S -0.00046 0.00880 0.00308 0.00051 0.05921 21 22 23 24 25 21 3S 0.28770 22 3PX 0.00000 0.09316 23 3PY 0.00000 0.00000 0.07756 24 3PZ 0.00000 0.00000 0.00000 0.08546 25 4XX -0.00057 0.00000 0.00000 0.00000 0.00114 26 4YY -0.00313 0.00000 0.00000 0.00000 -0.00005 27 4ZZ -0.00014 0.00000 0.00000 0.00000 -0.00014 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 0.00028 0.00000 -0.00144 -0.00011 0.00000 32 2S 0.00210 0.00000 0.01922 0.00159 -0.00023 33 2PX 0.00000 -0.00041 0.00000 0.00000 0.00000 34 2PY 0.02859 0.00000 0.02835 0.00369 -0.00071 35 2PZ 0.00117 0.00000 0.00314 -0.00169 0.00000 36 3S -0.00891 0.00000 0.02174 0.00104 -0.00101 37 3PX 0.00000 -0.00357 0.00000 0.00000 0.00000 38 3PY 0.02174 0.00000 0.01065 0.00265 -0.00160 39 3PZ 0.00104 0.00000 0.00265 -0.00290 -0.00003 40 4XX -0.00101 0.00000 -0.00160 -0.00003 0.00001 41 4YY 0.00329 0.00000 0.00128 0.00045 0.00000 42 4ZZ -0.00080 0.00000 -0.00075 -0.00021 0.00000 43 4XY 0.00000 0.00074 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00006 0.00000 0.00000 0.00000 45 4YZ 0.00017 0.00000 0.00011 0.00046 -0.00001 46 4 C 1S 0.00000 0.00001 0.00010 0.00000 0.00000 47 2S -0.00028 -0.00031 -0.00191 0.00000 0.00000 48 2PX -0.00079 -0.00036 -0.00164 -0.00001 0.00000 49 2PY -0.00227 0.00034 -0.00364 -0.00011 0.00000 50 2PZ -0.00001 0.00015 0.00007 0.00007 0.00000 51 3S 0.00105 0.00049 -0.00452 0.00015 -0.00001 52 3PX -0.00268 -0.00014 -0.00359 0.00002 0.00004 53 3PY -0.00320 0.00324 -0.00347 0.00002 0.00001 54 3PZ -0.00013 0.00035 0.00000 0.00076 -0.00001 55 4XX -0.00009 0.00000 -0.00027 0.00000 0.00000 56 4YY 0.00019 -0.00001 0.00057 0.00001 0.00000 57 4ZZ -0.00001 0.00000 -0.00002 0.00000 0.00000 58 4XY 0.00006 0.00001 0.00012 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00001 -0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 61 5 C 1S 0.00002 0.00003 0.00001 0.00000 0.00000 62 2S -0.00049 -0.00043 -0.00018 -0.00001 0.00000 63 2PX -0.00051 0.00046 -0.00039 -0.00002 0.00000 64 2PY -0.00052 -0.00104 0.00016 0.00000 0.00000 65 2PZ 0.00000 0.00010 -0.00001 -0.00002 0.00000 66 3S -0.00427 -0.00662 -0.00069 -0.00011 -0.00001 67 3PX -0.00212 -0.00192 -0.00036 -0.00009 0.00006 68 3PY -0.00187 -0.00296 0.00017 -0.00005 -0.00008 69 3PZ -0.00004 0.00031 -0.00003 0.00023 0.00000 70 4XX 0.00001 0.00005 -0.00007 0.00000 0.00000 71 4YY 0.00001 -0.00005 0.00004 0.00000 0.00000 72 4ZZ 0.00001 0.00001 0.00000 0.00000 0.00000 73 4XY -0.00002 -0.00005 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 -0.00001 0.00000 76 6 C 1S 0.00001 0.00016 0.00000 0.00000 0.00000 77 2S -0.00081 -0.00344 0.00001 -0.00005 0.00002 78 2PX -0.00384 -0.00674 0.00003 -0.00028 0.00012 79 2PY 0.00001 0.00001 0.00020 0.00000 0.00000 80 2PZ 0.00010 0.00019 0.00000 -0.00065 0.00001 81 3S -0.00035 -0.00208 -0.00001 0.00033 0.00021 82 3PX -0.00595 -0.00155 0.00000 0.00001 0.00039 83 3PY 0.00000 -0.00006 0.00094 0.00000 0.00000 84 3PZ 0.00051 0.00048 0.00000 -0.00354 0.00007 85 4XX 0.00043 0.00102 0.00000 0.00003 0.00000 86 4YY -0.00013 -0.00029 0.00000 -0.00001 0.00000 87 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 -0.00006 0.00000 0.00000 89 4XZ 0.00001 0.00002 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00385 -0.00239 -0.00240 -0.00018 -0.00002 92 2S -0.01425 -0.00896 -0.00965 -0.00067 -0.00046 93 8 H 1S 0.03158 0.03237 0.01346 0.01557 0.00141 94 2S 0.00887 0.03137 0.01389 0.01641 0.00219 95 9 H 1S -0.00156 -0.00035 -0.00175 -0.00196 0.00000 96 2S -0.00527 -0.00076 -0.00527 -0.00857 -0.00012 97 10 H 1S 0.00006 -0.00001 0.00021 0.00000 0.00000 98 2S 0.00085 0.00007 0.00270 0.00001 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00007 -0.00012 -0.00005 0.00000 0.00000 101 12 H 1S 0.00008 0.00025 0.00002 0.00001 0.00000 102 2S 0.00143 0.00369 0.00021 0.00010 -0.00001 103 13 H 1S -0.00226 -0.00030 -0.00253 -0.00007 0.00001 104 2S -0.00688 -0.00109 -0.00982 -0.00021 0.00027 105 14 H 1S 0.02959 0.00407 0.00077 0.05959 -0.00090 106 2S 0.00337 0.00345 0.00069 0.06166 -0.00231 26 27 28 29 30 26 4YY 0.00124 27 4ZZ -0.00018 0.00168 28 4XY 0.00000 0.00000 0.00119 29 4XZ 0.00000 0.00000 0.00000 0.00094 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00066 31 3 C 1S -0.00011 0.00000 0.00000 0.00000 -0.00002 32 2S 0.00236 -0.00025 0.00000 0.00000 0.00030 33 2PX 0.00000 0.00000 0.00110 0.00003 0.00000 34 2PY 0.00174 -0.00049 0.00000 0.00000 0.00070 35 2PZ 0.00062 0.00003 0.00000 0.00000 0.00058 36 3S 0.00329 -0.00080 0.00000 0.00000 0.00017 37 3PX 0.00000 0.00000 0.00074 0.00006 0.00000 38 3PY 0.00128 -0.00075 0.00000 0.00000 0.00011 39 3PZ 0.00045 -0.00021 0.00000 0.00000 0.00046 40 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 41 4YY 0.00001 -0.00004 0.00000 0.00000 -0.00003 42 4ZZ -0.00004 0.00002 0.00000 0.00000 -0.00001 43 4XY 0.00000 0.00000 -0.00015 0.00001 0.00000 44 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 45 4YZ -0.00003 -0.00001 0.00000 0.00000 -0.00006 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00001 0.00000 0.00000 48 2PX 0.00001 0.00000 0.00003 0.00000 0.00000 49 2PY 0.00001 0.00000 0.00004 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00005 -0.00003 0.00007 0.00000 0.00000 52 3PX 0.00000 0.00001 0.00007 0.00000 -0.00001 53 3PY 0.00009 -0.00007 0.00003 0.00000 0.00000 54 3PZ -0.00001 0.00001 0.00000 -0.00006 0.00004 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00002 0.00002 0.00000 0.00000 67 3PX -0.00006 0.00002 0.00004 0.00000 0.00000 68 3PY 0.00002 0.00002 0.00002 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX -0.00001 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 0.00002 0.00000 81 3S -0.00007 -0.00001 0.00000 -0.00001 0.00000 82 3PX -0.00011 -0.00002 0.00000 0.00001 0.00000 83 3PY 0.00000 0.00000 -0.00008 0.00000 0.00000 84 3PZ 0.00002 -0.00004 0.00000 0.00027 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 0.00005 0.00000 0.00004 0.00000 0.00000 92 2S 0.00064 0.00008 0.00007 0.00000 -0.00001 93 8 H 1S -0.00052 -0.00037 0.00207 0.00214 0.00099 94 2S -0.00056 -0.00096 0.00046 0.00050 0.00022 95 9 H 1S -0.00001 0.00004 0.00000 0.00000 0.00007 96 2S -0.00040 0.00070 0.00002 -0.00003 0.00027 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 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 0.00005 -0.00001 0.00004 0.00000 0.00001 104 2S 0.00015 -0.00022 0.00019 0.00000 0.00004 105 14 H 1S -0.00094 0.00662 0.00002 0.00083 0.00021 106 2S -0.00235 0.00642 0.00000 0.00025 0.00006 31 32 33 34 35 31 3 C 1S 2.05056 32 2S -0.01168 0.30540 33 2PX 0.00000 0.00000 0.39556 34 2PY 0.00000 0.00000 0.00000 0.38773 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.40008 36 3S -0.03431 0.22884 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.10540 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09651 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.10477 40 4XX -0.00133 -0.00214 0.00000 0.00000 0.00000 41 4YY -0.00122 -0.00383 0.00000 0.00000 0.00000 42 4ZZ -0.00141 -0.00032 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 -0.00123 -0.00029 -0.00004 47 2S -0.00022 0.00530 0.02401 0.00577 0.00092 48 2PX -0.00109 0.02055 0.04761 0.01657 0.00251 49 2PY -0.00032 0.00567 0.01756 -0.00021 0.00075 50 2PZ -0.00004 0.00077 0.00223 0.00030 0.00186 51 3S 0.00030 0.00262 0.02139 0.00335 0.00019 52 3PX -0.00051 0.00972 0.01030 0.00945 0.00138 53 3PY -0.00015 0.00365 0.00293 -0.00126 -0.00007 54 3PZ -0.00006 0.00072 0.00086 -0.00013 -0.00005 55 4XX -0.00008 0.00158 -0.00045 0.00151 0.00021 56 4YY 0.00001 -0.00025 -0.00034 -0.00016 -0.00001 57 4ZZ 0.00000 -0.00016 -0.00041 -0.00007 0.00002 58 4XY -0.00007 0.00106 0.00186 -0.00003 0.00009 59 4XZ -0.00001 0.00010 0.00020 0.00008 0.00094 60 4YZ 0.00000 0.00002 0.00006 0.00000 0.00013 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00005 -0.00029 0.00000 0.00000 63 2PX 0.00000 -0.00023 -0.00081 0.00000 -0.00002 64 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 65 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00005 66 3S 0.00001 -0.00058 -0.00129 -0.00001 0.00014 67 3PX 0.00006 -0.00157 -0.00051 -0.00002 0.00015 68 3PY 0.00000 -0.00001 -0.00005 0.00018 0.00000 69 3PZ 0.00000 0.00001 -0.00005 0.00000 -0.00130 70 4XX 0.00000 0.00002 0.00016 0.00000 0.00000 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 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00001 -0.00002 -0.00001 0.00000 78 2PX 0.00000 -0.00001 -0.00002 -0.00003 0.00000 79 2PY 0.00000 -0.00001 -0.00004 0.00001 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00003 -0.00048 -0.00168 -0.00019 -0.00003 82 3PX 0.00003 -0.00051 -0.00118 -0.00037 -0.00003 83 3PY 0.00002 -0.00023 -0.00109 0.00018 -0.00002 84 3PZ 0.00000 -0.00003 0.00000 -0.00003 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 0.00007 0.00003 0.00032 0.00000 93 8 H 1S 0.00000 -0.00012 -0.00007 -0.00042 -0.00001 94 2S 0.00013 -0.00205 -0.00093 -0.00631 -0.00012 95 9 H 1S -0.00151 0.02549 0.00494 0.00088 0.08810 96 2S -0.00046 0.00880 0.00308 0.00051 0.05921 97 10 H 1S 0.00000 -0.00015 -0.00023 -0.00037 -0.00002 98 2S 0.00019 -0.00277 -0.00399 -0.00583 -0.00032 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00009 0.00044 0.00002 0.00001 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 -0.00159 0.02669 0.04908 0.02059 0.02569 104 2S -0.00067 0.01081 0.03211 0.01409 0.01762 105 14 H 1S 0.00000 -0.00013 -0.00001 -0.00021 -0.00027 106 2S 0.00013 -0.00231 -0.00006 -0.00316 -0.00444 36 37 38 39 40 36 3S 0.28770 37 3PX 0.00000 0.09316 38 3PY 0.00000 0.00000 0.07756 39 3PZ 0.00000 0.00000 0.00000 0.08546 40 4XX -0.00057 0.00000 0.00000 0.00000 0.00114 41 4YY -0.00313 0.00000 0.00000 0.00000 -0.00005 42 4ZZ -0.00014 0.00000 0.00000 0.00000 -0.00014 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 -0.00013 -0.00166 -0.00030 -0.00005 -0.00009 47 2S 0.00584 0.02134 0.00330 0.00077 0.00182 48 2PX 0.02583 0.01534 0.00975 0.00176 0.00011 49 2PY 0.01002 0.01019 -0.00191 0.00045 0.00158 50 2PZ 0.00181 0.00156 0.00002 0.00131 0.00021 51 3S -0.00600 0.01497 0.00064 0.00002 0.00189 52 3PX 0.01139 0.00108 0.00695 0.00114 0.00037 53 3PY 0.00614 0.00150 -0.00144 -0.00005 0.00046 54 3PZ 0.00231 0.00077 -0.00024 -0.00216 0.00021 55 4XX 0.00276 -0.00005 0.00102 0.00014 0.00009 56 4YY -0.00134 -0.00081 -0.00057 -0.00002 -0.00010 57 4ZZ -0.00032 -0.00048 -0.00001 -0.00007 -0.00004 58 4XY 0.00064 0.00026 0.00003 0.00003 -0.00005 59 4XZ 0.00004 0.00002 0.00002 0.00059 -0.00002 60 4YZ 0.00001 0.00002 0.00000 0.00007 0.00000 61 5 C 1S 0.00001 0.00016 0.00000 0.00000 0.00000 62 2S -0.00081 -0.00344 0.00001 -0.00005 0.00002 63 2PX -0.00384 -0.00674 0.00003 -0.00028 0.00012 64 2PY 0.00001 0.00001 0.00020 0.00000 0.00000 65 2PZ 0.00010 0.00019 0.00000 -0.00065 0.00001 66 3S -0.00035 -0.00208 -0.00001 0.00033 0.00021 67 3PX -0.00595 -0.00155 0.00000 0.00001 0.00039 68 3PY 0.00000 -0.00006 0.00094 0.00000 0.00000 69 3PZ 0.00051 0.00048 0.00000 -0.00354 0.00007 70 4XX 0.00043 0.00102 0.00000 0.00003 0.00000 71 4YY -0.00013 -0.00029 0.00000 -0.00001 0.00000 72 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 -0.00006 0.00000 0.00000 74 4XZ 0.00001 0.00002 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00002 0.00003 0.00001 0.00000 0.00000 77 2S -0.00049 -0.00043 -0.00018 -0.00001 0.00000 78 2PX -0.00051 0.00046 -0.00039 -0.00002 0.00000 79 2PY -0.00052 -0.00104 0.00016 0.00000 0.00000 80 2PZ 0.00000 0.00010 -0.00001 -0.00002 0.00000 81 3S -0.00427 -0.00662 -0.00069 -0.00011 -0.00001 82 3PX -0.00212 -0.00192 -0.00036 -0.00009 0.00006 83 3PY -0.00187 -0.00296 0.00017 -0.00005 -0.00008 84 3PZ -0.00004 0.00031 -0.00003 0.00023 0.00000 85 4XX 0.00001 0.00005 -0.00007 0.00000 0.00000 86 4YY 0.00001 -0.00005 0.00004 0.00000 0.00000 87 4ZZ 0.00001 0.00001 0.00000 0.00000 0.00000 88 4XY -0.00002 -0.00005 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 -0.00001 0.00000 91 7 H 1S 0.00006 -0.00001 0.00021 0.00000 0.00000 92 2S 0.00085 0.00007 0.00270 0.00001 0.00000 93 8 H 1S -0.00226 -0.00030 -0.00253 -0.00007 0.00001 94 2S -0.00688 -0.00109 -0.00982 -0.00021 0.00027 95 9 H 1S 0.02959 0.00407 0.00077 0.05959 -0.00090 96 2S 0.00337 0.00345 0.00069 0.06166 -0.00231 97 10 H 1S -0.00385 -0.00239 -0.00240 -0.00018 -0.00002 98 2S -0.01425 -0.00896 -0.00964 -0.00067 -0.00046 99 11 H 1S 0.00008 0.00025 0.00002 0.00001 0.00000 100 2S 0.00143 0.00369 0.00021 0.00010 -0.00001 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00007 -0.00012 -0.00005 0.00000 0.00000 103 13 H 1S 0.03158 0.03237 0.01346 0.01557 0.00141 104 2S 0.00887 0.03137 0.01389 0.01641 0.00219 105 14 H 1S -0.00156 -0.00035 -0.00175 -0.00196 0.00000 106 2S -0.00527 -0.00076 -0.00527 -0.00857 -0.00012 41 42 43 44 45 41 4YY 0.00124 42 4ZZ -0.00018 0.00168 43 4XY 0.00000 0.00000 0.00119 44 4XZ 0.00000 0.00000 0.00000 0.00094 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00066 46 4 C 1S 0.00000 0.00000 -0.00007 -0.00001 0.00000 47 2S -0.00014 -0.00034 0.00112 0.00013 0.00004 48 2PX -0.00014 -0.00054 0.00178 0.00020 0.00010 49 2PY -0.00015 -0.00014 -0.00002 0.00009 0.00000 50 2PZ 0.00002 0.00003 0.00012 0.00085 0.00020 51 3S -0.00011 -0.00085 0.00051 0.00008 0.00001 52 3PX -0.00015 -0.00082 0.00020 0.00002 0.00003 53 3PY -0.00040 0.00005 0.00015 0.00002 0.00000 54 3PZ 0.00011 -0.00017 0.00003 0.00092 0.00017 55 4XX -0.00009 0.00000 -0.00010 -0.00003 0.00002 56 4YY 0.00002 0.00000 0.00001 0.00001 0.00000 57 4ZZ 0.00000 0.00002 -0.00002 0.00000 0.00000 58 4XY 0.00000 -0.00002 0.00002 0.00001 0.00000 59 4XZ -0.00002 -0.00001 0.00001 -0.00010 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 66 3S -0.00007 -0.00001 0.00000 -0.00001 0.00000 67 3PX -0.00011 -0.00002 0.00000 0.00001 0.00000 68 3PY 0.00000 0.00000 -0.00008 0.00000 0.00000 69 3PZ 0.00002 -0.00004 0.00000 0.00027 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 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 0.00000 0.00002 0.00002 0.00000 0.00000 82 3PX -0.00006 0.00002 0.00004 0.00000 0.00000 83 3PY 0.00002 0.00002 0.00002 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 -0.00001 0.00000 0.00000 93 8 H 1S 0.00005 -0.00001 0.00004 0.00000 0.00001 94 2S 0.00015 -0.00022 0.00019 0.00000 0.00004 95 9 H 1S -0.00094 0.00662 0.00002 0.00083 0.00021 96 2S -0.00235 0.00642 0.00000 0.00025 0.00006 97 10 H 1S 0.00005 0.00000 0.00004 0.00000 0.00000 98 2S 0.00064 0.00008 0.00007 0.00000 -0.00001 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S -0.00052 -0.00037 0.00207 0.00214 0.00099 104 2S -0.00056 -0.00096 0.00046 0.00050 0.00022 105 14 H 1S -0.00001 0.00004 0.00000 0.00000 0.00007 106 2S -0.00040 0.00070 0.00002 -0.00003 0.00027 46 47 48 49 50 46 4 C 1S 2.05315 47 2S -0.01402 0.32779 48 2PX 0.00000 0.00000 0.41289 49 2PY 0.00000 0.00000 0.00000 0.41594 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.33598 51 3S -0.03044 0.21282 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07712 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07444 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.13466 55 4XX -0.00130 -0.00306 0.00000 0.00000 0.00000 56 4YY -0.00162 0.00203 0.00000 0.00000 0.00000 57 4ZZ -0.00090 -0.01123 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 -0.00079 -0.00267 -0.00100 0.00000 62 2S -0.00080 0.01429 0.03624 0.01296 0.00003 63 2PX -0.00278 0.03576 0.04661 0.03040 0.00032 64 2PY -0.00096 0.01316 0.03117 0.00017 -0.00014 65 2PZ 0.00000 0.00003 0.00030 -0.00015 0.03521 66 3S -0.00020 0.01052 0.01490 0.01051 -0.00003 67 3PX -0.00093 0.01508 0.00147 0.00576 0.00014 68 3PY -0.00057 0.00525 0.01345 -0.00014 -0.00008 69 3PZ 0.00000 0.00002 0.00014 -0.00010 0.05166 70 4XX -0.00013 0.00150 -0.00122 0.00251 0.00000 71 4YY 0.00001 -0.00052 -0.00055 -0.00042 0.00000 72 4ZZ 0.00000 -0.00044 -0.00066 -0.00030 0.00000 73 4XY -0.00019 0.00173 0.00217 -0.00004 0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00179 75 4YZ 0.00000 0.00000 0.00001 0.00000 0.00078 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00008 -0.00010 -0.00023 0.00000 78 2PX 0.00000 -0.00005 -0.00004 -0.00008 0.00000 79 2PY 0.00000 -0.00030 -0.00025 -0.00056 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00004 81 3S 0.00000 -0.00052 0.00117 -0.00298 -0.00007 82 3PX -0.00007 0.00070 0.00034 0.00211 -0.00005 83 3PY 0.00012 -0.00258 -0.00007 -0.00514 -0.00008 84 3PZ 0.00000 0.00003 0.00002 -0.00003 -0.00124 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00001 0.00003 0.00004 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00002 0.00003 0.00006 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00003 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 0.00010 0.00016 0.00019 0.00000 95 9 H 1S 0.00000 -0.00018 -0.00033 -0.00004 -0.00014 96 2S 0.00019 -0.00320 -0.00366 -0.00061 -0.00417 97 10 H 1S -0.00200 0.03155 0.00007 0.09757 0.00101 98 2S -0.00123 0.01321 -0.00007 0.06346 0.00067 99 11 H 1S 0.00000 -0.00022 -0.00074 -0.00001 -0.00001 100 2S 0.00025 -0.00338 -0.01109 -0.00004 -0.00010 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00014 0.00028 0.00027 -0.00001 103 13 H 1S 0.00000 -0.00014 -0.00052 0.00000 0.00000 104 2S 0.00015 -0.00227 -0.00705 0.00000 -0.00019 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00005 0.00007 0.00000 0.00036 51 52 53 54 55 51 3S 0.23918 52 3PX 0.00000 0.05111 53 3PY 0.00000 0.00000 0.04782 54 3PZ 0.00000 0.00000 0.00000 0.17107 55 4XX -0.00305 0.00000 0.00000 0.00000 0.00135 56 4YY 0.00303 0.00000 0.00000 0.00000 -0.00034 57 4ZZ -0.00731 0.00000 0.00000 0.00000 0.00011 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 -0.00066 -0.00149 -0.00064 0.00000 -0.00014 62 2S 0.01677 0.01714 0.00949 0.00000 0.00157 63 2PX 0.03312 0.00358 0.00995 0.00019 -0.00144 64 2PY 0.00724 0.01143 -0.00002 -0.00009 0.00226 65 2PZ -0.00009 0.00020 -0.00013 0.05175 0.00001 66 3S -0.00012 0.00320 0.00697 -0.00006 0.00203 67 3PX 0.01316 -0.00024 0.00203 0.00016 -0.00067 68 3PY 0.00246 0.00786 0.00147 -0.00010 0.00085 69 3PZ -0.00018 0.00019 -0.00015 0.08802 0.00002 70 4XX 0.00082 -0.00045 0.00050 0.00001 0.00018 71 4YY -0.00057 -0.00048 -0.00061 -0.00001 -0.00020 72 4ZZ -0.00084 -0.00040 -0.00030 0.00000 -0.00003 73 4XY 0.00084 0.00009 -0.00001 0.00000 -0.00016 74 4XZ 0.00000 0.00000 0.00000 0.00110 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00056 0.00000 76 6 C 1S 0.00003 0.00006 0.00005 0.00000 0.00000 77 2S -0.00131 -0.00109 -0.00169 0.00001 -0.00001 78 2PX -0.00244 -0.00027 -0.00186 0.00002 0.00000 79 2PY -0.00116 -0.00183 0.00107 -0.00001 -0.00003 80 2PZ 0.00011 -0.00004 0.00011 -0.00146 0.00000 81 3S 0.00053 0.00094 -0.00261 -0.00016 -0.00017 82 3PX -0.00082 -0.00019 0.00156 -0.00011 0.00003 83 3PY -0.00301 -0.00057 -0.00138 -0.00015 -0.00032 84 3PZ 0.00045 -0.00001 0.00022 -0.00707 0.00000 85 4XX 0.00004 0.00008 0.00002 -0.00001 0.00000 86 4YY 0.00011 0.00006 0.00020 0.00002 0.00000 87 4ZZ 0.00002 -0.00001 0.00001 0.00000 0.00000 88 4XY 0.00019 0.00003 0.00018 -0.00001 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00006 0.00000 90 4YZ 0.00000 -0.00001 0.00001 0.00032 0.00000 91 7 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 92 2S 0.00016 0.00000 0.00004 0.00000 0.00000 93 8 H 1S 0.00005 0.00016 0.00000 0.00001 0.00000 94 2S 0.00079 0.00160 0.00042 0.00004 0.00001 95 9 H 1S -0.00114 -0.00246 0.00040 -0.00296 0.00001 96 2S -0.00440 -0.00548 0.00049 -0.01457 -0.00015 97 10 H 1S 0.03841 0.00013 0.04530 0.00039 -0.00130 98 2S 0.02285 -0.00001 0.04193 0.00034 -0.00357 99 11 H 1S -0.00405 -0.00240 -0.00021 -0.00001 0.00014 100 2S -0.01553 -0.01235 -0.00061 -0.00008 0.00096 101 12 H 1S 0.00012 0.00018 0.00009 -0.00001 0.00000 102 2S 0.00185 0.00197 0.00144 -0.00009 0.00001 103 13 H 1S -0.00246 -0.00199 0.00006 -0.00024 0.00012 104 2S -0.00800 -0.00735 0.00010 -0.00105 0.00074 105 14 H 1S -0.00011 -0.00001 -0.00022 0.00019 0.00000 106 2S -0.00103 0.00019 -0.00079 0.00260 -0.00001 56 57 58 59 60 56 4YY 0.00187 57 4ZZ -0.00003 0.00093 58 4XY 0.00000 0.00000 0.00094 59 4XZ 0.00000 0.00000 0.00000 0.00077 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00021 61 5 C 1S 0.00002 0.00000 -0.00018 0.00000 0.00000 62 2S -0.00051 -0.00046 0.00174 0.00000 0.00000 63 2PX -0.00009 -0.00080 0.00249 0.00000 0.00001 64 2PY -0.00038 -0.00022 -0.00005 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00001 0.00208 0.00062 66 3S -0.00120 -0.00068 0.00046 0.00000 0.00000 67 3PX 0.00002 -0.00046 0.00005 0.00000 0.00000 68 3PY -0.00058 -0.00016 -0.00004 0.00000 0.00000 69 3PZ 0.00000 -0.00001 0.00000 0.00130 0.00036 70 4XX -0.00025 -0.00002 -0.00014 0.00000 0.00000 71 4YY 0.00006 0.00001 0.00001 0.00000 0.00000 72 4ZZ 0.00001 0.00002 -0.00003 0.00000 0.00000 73 4XY 0.00002 -0.00004 0.00004 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00007 0.00004 75 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00003 0.00000 0.00001 0.00000 0.00000 78 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00013 0.00000 0.00007 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 81 3S 0.00034 0.00000 0.00014 0.00000 0.00000 82 3PX -0.00011 -0.00002 0.00002 0.00000 0.00000 83 3PY 0.00071 0.00001 0.00014 0.00000 0.00000 84 3PZ 0.00001 0.00000 0.00000 0.00001 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 -0.00002 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00002 0.00000 0.00010 0.00001 96 2S 0.00000 0.00031 -0.00005 0.00041 0.00001 97 10 H 1S 0.00753 -0.00072 0.00002 0.00000 0.00015 98 2S 0.00670 -0.00077 0.00001 0.00000 0.00003 99 11 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 100 2S -0.00042 0.00012 -0.00007 0.00001 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00002 0.00000 0.00000 0.00000 0.00000 103 13 H 1S -0.00001 0.00000 0.00000 0.00002 0.00000 104 2S -0.00025 -0.00004 -0.00003 0.00009 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00002 -0.00001 -0.00002 0.00000 61 62 63 64 65 61 5 C 1S 2.05260 62 2S -0.01385 0.32772 63 2PX 0.00000 0.00000 0.42439 64 2PY 0.00000 0.00000 0.00000 0.40791 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.33801 66 3S -0.02912 0.19783 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.06002 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.07743 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.13073 70 4XX -0.00158 0.00153 0.00000 0.00000 0.00000 71 4YY -0.00134 -0.00263 0.00000 0.00000 0.00000 72 4ZZ -0.00091 -0.01105 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 -0.00030 0.00000 -0.00186 -0.00002 77 2S -0.00030 0.00708 0.00000 0.03324 0.00040 78 2PX 0.00000 0.00000 0.00039 0.00000 0.00000 79 2PY -0.00186 0.03324 0.00000 0.08780 0.00177 80 2PZ -0.00002 0.00040 0.00000 0.00177 0.00648 81 3S -0.00012 0.00909 0.00000 0.02990 0.00012 82 3PX 0.00000 0.00000 0.00987 0.00000 0.00000 83 3PY -0.00142 0.02011 0.00000 0.02084 0.00063 84 3PZ -0.00002 0.00026 0.00000 0.00060 0.00795 85 4XX 0.00000 -0.00042 0.00000 -0.00117 -0.00002 86 4YY -0.00020 0.00339 0.00000 0.00251 0.00017 87 4ZZ 0.00000 -0.00025 0.00000 -0.00056 0.00001 88 4XY 0.00000 0.00000 0.00159 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00003 0.00000 0.00000 90 4YZ -0.00001 0.00008 0.00000 0.00019 0.00144 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00011 0.00001 0.00048 0.00001 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00002 0.00000 -0.00001 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00009 0.00029 -0.00001 -0.00068 97 10 H 1S 0.00000 -0.00022 -0.00024 -0.00052 0.00000 98 2S 0.00022 -0.00302 -0.00247 -0.00754 -0.00003 99 11 H 1S -0.00200 0.03148 0.07755 0.01957 0.00171 100 2S -0.00121 0.01201 0.05116 0.01305 0.00106 101 12 H 1S 0.00000 -0.00016 -0.00013 -0.00055 -0.00001 102 2S 0.00018 -0.00253 -0.00230 -0.00831 -0.00018 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00012 0.00034 0.00004 -0.00005 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00001 0.00001 0.00004 0.00008 66 67 68 69 70 66 3S 0.21811 67 3PX 0.00000 0.03895 68 3PY 0.00000 0.00000 0.05154 69 3PZ 0.00000 0.00000 0.00000 0.15915 70 4XX 0.00224 0.00000 0.00000 0.00000 0.00138 71 4YY -0.00155 0.00000 0.00000 0.00000 -0.00025 72 4ZZ -0.00674 0.00000 0.00000 0.00000 -0.00002 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.00012 0.00000 -0.00142 -0.00002 0.00000 77 2S 0.00909 0.00000 0.02011 0.00026 -0.00042 78 2PX 0.00000 0.00987 0.00000 0.00000 0.00000 79 2PY 0.02990 0.00000 0.02084 0.00060 -0.00117 80 2PZ 0.00012 0.00000 0.00063 0.00795 -0.00002 81 3S -0.00155 0.00000 0.01499 -0.00037 -0.00190 82 3PX 0.00000 0.00952 0.00000 0.00000 0.00000 83 3PY 0.01499 0.00000 0.00424 0.00021 -0.00188 84 3PZ -0.00037 0.00000 0.00021 0.00677 -0.00003 85 4XX -0.00190 0.00000 -0.00188 -0.00003 0.00002 86 4YY 0.00364 0.00000 0.00132 0.00011 -0.00002 87 4ZZ -0.00049 0.00000 -0.00045 -0.00004 0.00000 88 4XY 0.00000 0.00022 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00003 0.00000 0.00003 0.00124 0.00000 91 7 H 1S 0.00008 -0.00004 0.00027 0.00000 0.00000 92 2S 0.00130 -0.00031 0.00330 0.00003 -0.00001 93 8 H 1S 0.00001 0.00002 0.00000 0.00000 0.00000 94 2S 0.00031 0.00040 0.00007 -0.00005 0.00000 95 9 H 1S -0.00009 -0.00013 0.00001 -0.00062 0.00000 96 2S -0.00049 0.00001 0.00000 -0.00459 -0.00003 97 10 H 1S -0.00304 -0.00051 -0.00095 0.00000 -0.00003 98 2S -0.00969 -0.00233 -0.00607 -0.00001 -0.00070 99 11 H 1S 0.04165 0.03186 0.00833 0.00071 0.00433 100 2S 0.03248 0.02563 0.00812 0.00053 0.00446 101 12 H 1S -0.00450 0.00055 -0.00294 -0.00012 0.00000 102 2S -0.01724 0.00095 -0.01175 -0.00054 0.00016 103 13 H 1S 0.00007 0.00006 0.00004 -0.00003 0.00000 104 2S 0.00079 0.00091 0.00039 -0.00035 -0.00002 105 14 H 1S 0.00005 0.00007 0.00005 0.00004 0.00000 106 2S 0.00074 0.00064 0.00051 0.00096 0.00000 71 72 73 74 75 71 4YY 0.00132 72 4ZZ 0.00009 0.00089 73 4XY 0.00000 0.00000 0.00130 74 4XZ 0.00000 0.00000 0.00000 0.00044 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00063 76 6 C 1S -0.00020 0.00000 0.00000 0.00000 -0.00001 77 2S 0.00339 -0.00025 0.00000 0.00000 0.00008 78 2PX 0.00000 0.00000 0.00159 0.00003 0.00000 79 2PY 0.00251 -0.00056 0.00000 0.00000 0.00019 80 2PZ 0.00017 0.00001 0.00000 0.00000 0.00144 81 3S 0.00364 -0.00049 0.00000 0.00000 0.00003 82 3PX 0.00000 0.00000 0.00022 0.00000 0.00000 83 3PY 0.00132 -0.00045 0.00000 0.00000 0.00003 84 3PZ 0.00011 -0.00004 0.00000 0.00000 0.00124 85 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 86 4YY -0.00003 -0.00006 0.00000 0.00000 0.00000 87 4ZZ -0.00006 0.00001 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 -0.00023 -0.00001 0.00000 89 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00010 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 -0.00001 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 0.00001 0.00000 -0.00002 0.00000 97 10 H 1S 0.00010 0.00000 0.00006 0.00000 0.00000 98 2S 0.00107 0.00009 0.00015 0.00000 0.00000 99 11 H 1S -0.00102 -0.00072 0.00284 0.00023 0.00004 100 2S -0.00183 -0.00073 0.00065 0.00005 0.00001 101 12 H 1S 0.00002 0.00000 0.00006 0.00000 0.00000 102 2S -0.00024 0.00008 0.00032 0.00001 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 76 77 78 79 80 76 6 C 1S 2.05260 77 2S -0.01385 0.32772 78 2PX 0.00000 0.00000 0.42439 79 2PY 0.00000 0.00000 0.00000 0.40791 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.33801 81 3S -0.02912 0.19783 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.06002 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.07743 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.13073 85 4XX -0.00158 0.00153 0.00000 0.00000 0.00000 86 4YY -0.00134 -0.00263 0.00000 0.00000 0.00000 87 4ZZ -0.00091 -0.01105 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00022 -0.00024 -0.00052 0.00000 92 2S 0.00022 -0.00302 -0.00247 -0.00754 -0.00003 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00012 0.00034 0.00004 -0.00005 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00001 0.00001 0.00004 0.00008 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00011 0.00001 0.00048 0.00001 99 11 H 1S 0.00000 -0.00016 -0.00013 -0.00055 -0.00001 100 2S 0.00018 -0.00253 -0.00230 -0.00831 -0.00018 101 12 H 1S -0.00200 0.03148 0.07755 0.01957 0.00171 102 2S -0.00121 0.01201 0.05116 0.01305 0.00106 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00002 0.00000 -0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00009 0.00029 -0.00001 -0.00068 81 82 83 84 85 81 3S 0.21811 82 3PX 0.00000 0.03895 83 3PY 0.00000 0.00000 0.05154 84 3PZ 0.00000 0.00000 0.00000 0.15915 85 4XX 0.00224 0.00000 0.00000 0.00000 0.00138 86 4YY -0.00155 0.00000 0.00000 0.00000 -0.00025 87 4ZZ -0.00674 0.00000 0.00000 0.00000 -0.00002 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 -0.00304 -0.00051 -0.00095 0.00000 -0.00003 92 2S -0.00969 -0.00233 -0.00607 -0.00001 -0.00070 93 8 H 1S 0.00007 0.00006 0.00004 -0.00003 0.00000 94 2S 0.00079 0.00091 0.00039 -0.00035 -0.00002 95 9 H 1S 0.00005 0.00007 0.00005 0.00004 0.00000 96 2S 0.00074 0.00064 0.00051 0.00096 0.00000 97 10 H 1S 0.00008 -0.00004 0.00027 0.00000 0.00000 98 2S 0.00130 -0.00031 0.00330 0.00003 -0.00001 99 11 H 1S -0.00450 0.00055 -0.00294 -0.00012 0.00000 100 2S -0.01724 0.00095 -0.01175 -0.00054 0.00016 101 12 H 1S 0.04165 0.03186 0.00833 0.00071 0.00433 102 2S 0.03248 0.02563 0.00812 0.00053 0.00446 103 13 H 1S 0.00001 0.00002 0.00000 0.00000 0.00000 104 2S 0.00031 0.00040 0.00007 -0.00005 0.00000 105 14 H 1S -0.00009 -0.00013 0.00001 -0.00062 0.00000 106 2S -0.00049 0.00001 0.00000 -0.00459 -0.00003 86 87 88 89 90 86 4YY 0.00132 87 4ZZ 0.00009 0.00089 88 4XY 0.00000 0.00000 0.00130 89 4XZ 0.00000 0.00000 0.00000 0.00044 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00063 91 7 H 1S 0.00010 0.00000 0.00006 0.00000 0.00000 92 2S 0.00107 0.00009 0.00015 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 0.00000 0.00000 -0.00001 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 99 11 H 1S 0.00002 0.00000 0.00006 0.00000 0.00000 100 2S -0.00024 0.00008 0.00032 0.00001 0.00000 101 12 H 1S -0.00102 -0.00072 0.00284 0.00023 0.00004 102 2S -0.00183 -0.00073 0.00065 0.00005 0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00001 0.00000 -0.00002 0.00000 91 92 93 94 95 91 7 H 1S 0.21683 92 2S 0.11416 0.15950 93 8 H 1S -0.00001 -0.00065 0.21418 94 2S -0.00076 -0.00271 0.11420 0.15839 95 9 H 1S 0.00000 0.00000 -0.00003 -0.00122 0.21301 96 2S 0.00000 -0.00005 -0.00154 -0.00632 0.11494 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00001 0.00000 -0.00015 0.00017 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00016 0.00000 0.00001 -0.00001 101 12 H 1S -0.00001 -0.00102 0.00000 0.00000 0.00000 102 2S -0.00091 -0.00563 0.00000 -0.00014 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00012 -0.00043 104 2S 0.00000 -0.00015 0.00012 0.00106 -0.00719 105 14 H 1S 0.00000 0.00017 -0.00043 -0.00719 0.00000 106 2S 0.00015 0.00192 -0.00758 -0.02267 0.00046 96 97 98 99 100 96 2S 0.16678 97 10 H 1S 0.00015 0.21683 98 2S 0.00192 0.11416 0.15950 99 11 H 1S 0.00000 -0.00001 -0.00102 0.21754 100 2S -0.00017 -0.00091 -0.00563 0.11602 0.16617 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00082 102 2S 0.00001 0.00000 -0.00016 -0.00082 -0.00411 103 13 H 1S -0.00758 -0.00001 -0.00065 0.00000 0.00000 104 2S -0.02267 -0.00076 -0.00271 0.00000 -0.00014 105 14 H 1S 0.00046 0.00000 0.00000 0.00000 0.00000 106 2S 0.00548 0.00000 -0.00005 0.00000 0.00001 101 102 103 104 105 101 12 H 1S 0.21754 102 2S 0.11602 0.16617 103 13 H 1S 0.00000 0.00000 0.21418 104 2S 0.00000 0.00001 0.11420 0.15839 105 14 H 1S 0.00000 -0.00001 -0.00003 -0.00122 0.21301 106 2S 0.00000 -0.00017 -0.00154 -0.00632 0.11494 106 106 2S 0.16678 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.70819 3 2PX 0.74659 4 2PY 0.73950 5 2PZ 0.56640 6 3S 0.52844 7 3PX 0.17775 8 3PY 0.23345 9 3PZ 0.41767 10 4XX 0.00061 11 4YY 0.01392 12 4ZZ -0.02388 13 4XY 0.00956 14 4XZ 0.00669 15 4YZ 0.00182 16 2 C 1S 1.99209 17 2S 0.67957 18 2PX 0.70646 19 2PY 0.69337 20 2PZ 0.70843 21 3S 0.59895 22 3PX 0.30010 23 3PY 0.25674 24 3PZ 0.33748 25 4XX 0.00061 26 4YY -0.00258 27 4ZZ 0.00641 28 4XY 0.00979 29 4XZ 0.00713 30 4YZ 0.00530 31 3 C 1S 1.99209 32 2S 0.67957 33 2PX 0.70646 34 2PY 0.69337 35 2PZ 0.70843 36 3S 0.59895 37 3PX 0.30010 38 3PY 0.25674 39 3PZ 0.33748 40 4XX 0.00061 41 4YY -0.00258 42 4ZZ 0.00641 43 4XY 0.00979 44 4XZ 0.00713 45 4YZ 0.00530 46 4 C 1S 1.99186 47 2S 0.70819 48 2PX 0.74659 49 2PY 0.73950 50 2PZ 0.56640 51 3S 0.52844 52 3PX 0.17775 53 3PY 0.23345 54 3PZ 0.41767 55 4XX 0.00061 56 4YY 0.01392 57 4ZZ -0.02388 58 4XY 0.00956 59 4XZ 0.00669 60 4YZ 0.00182 61 5 C 1S 1.99184 62 2S 0.70838 63 2PX 0.76079 64 2PY 0.73434 65 2PZ 0.57777 66 3S 0.50171 67 3PX 0.19968 68 3PY 0.19936 69 3PZ 0.43311 70 4XX 0.01116 71 4YY 0.00135 72 4ZZ -0.02373 73 4XY 0.01177 74 4XZ 0.00373 75 4YZ 0.00530 76 6 C 1S 1.99184 77 2S 0.70838 78 2PX 0.76079 79 2PY 0.73434 80 2PZ 0.57777 81 3S 0.50171 82 3PX 0.19968 83 3PY 0.19937 84 3PZ 0.43311 85 4XX 0.01116 86 4YY 0.00135 87 4ZZ -0.02373 88 4XY 0.01177 89 4XZ 0.00373 90 4YZ 0.00530 91 7 H 1S 0.53325 92 2S 0.34186 93 8 H 1S 0.52698 94 2S 0.33316 95 9 H 1S 0.52384 96 2S 0.32856 97 10 H 1S 0.53325 98 2S 0.34186 99 11 H 1S 0.53372 100 2S 0.34368 101 12 H 1S 0.53372 102 2S 0.34368 103 13 H 1S 0.52698 104 2S 0.33316 105 14 H 1S 0.52384 106 2S 0.32856 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.922815 0.372525 -0.028677 -0.037670 -0.031665 0.670239 2 C 0.372525 5.040185 0.362518 -0.028677 -0.028925 -0.030642 3 C -0.028677 0.362518 5.040185 0.372525 -0.030642 -0.028925 4 C -0.037670 -0.028677 0.372525 4.922815 0.670239 -0.031665 5 C -0.031665 -0.028925 -0.030642 0.670239 4.825984 0.429173 6 C 0.670239 -0.030642 -0.028925 -0.031665 0.429173 4.825984 7 H 0.361652 -0.055434 0.004289 0.000227 0.005227 -0.035669 8 H -0.030321 0.365530 -0.032537 0.003501 0.000788 0.002299 9 H 0.001170 -0.035414 0.360149 -0.041573 -0.006252 0.003190 10 H 0.000227 0.004289 -0.055434 0.361652 -0.035669 0.005227 11 H 0.006189 -0.000089 0.006349 -0.049845 0.361991 -0.049162 12 H -0.049845 0.006349 -0.000089 0.006189 -0.049162 0.361991 13 H 0.003501 -0.032537 0.365530 -0.030321 0.002299 0.000788 14 H -0.041573 0.360149 -0.035414 0.001170 0.003190 -0.006252 7 8 9 10 11 12 1 C 0.361652 -0.030321 0.001170 0.000227 0.006189 -0.049845 2 C -0.055434 0.365530 -0.035414 0.004289 -0.000089 0.006349 3 C 0.004289 -0.032537 0.360149 -0.055434 0.006349 -0.000089 4 C 0.000227 0.003501 -0.041573 0.361652 -0.049845 0.006189 5 C 0.005227 0.000788 -0.006252 -0.035669 0.361991 -0.049162 6 C -0.035669 0.002299 0.003190 0.005227 -0.049162 0.361991 7 H 0.604646 -0.004140 -0.000053 0.000012 -0.000167 -0.007567 8 H -0.004140 0.600975 -0.009105 -0.000150 0.000009 -0.000145 9 H -0.000053 -0.009105 0.609685 0.002231 -0.000180 0.000013 10 H 0.000012 -0.000150 0.002231 0.604646 -0.007567 -0.000167 11 H -0.000167 0.000009 -0.000180 -0.007567 0.615757 -0.005758 12 H -0.007567 -0.000145 0.000013 -0.000167 -0.005758 0.615757 13 H -0.000150 0.001299 -0.037867 -0.004140 -0.000145 0.000009 14 H 0.002231 -0.037867 0.006399 -0.000053 0.000013 -0.000180 13 14 1 C 0.003501 -0.041573 2 C -0.032537 0.360149 3 C 0.365530 -0.035414 4 C -0.030321 0.001170 5 C 0.002299 0.003190 6 C 0.000788 -0.006252 7 H -0.000150 0.002231 8 H 0.001299 -0.037867 9 H -0.037867 0.006399 10 H -0.004140 -0.000053 11 H -0.000145 0.000013 12 H 0.000009 -0.000180 13 H 0.600975 -0.009105 14 H -0.009105 0.609685 Mulliken charges: 1 1 C -0.118568 2 C -0.299826 3 C -0.299826 4 C -0.118568 5 C -0.116577 6 C -0.116577 7 H 0.124895 8 H 0.139865 9 H 0.147607 10 H 0.124895 11 H 0.122604 12 H 0.122604 13 H 0.139865 14 H 0.147607 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006327 2 C -0.012355 3 C -0.012355 4 C 0.006327 5 C 0.006028 6 C 0.006028 Electronic spatial extent (au): = 510.8930 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4274 Y= 0.0000 Z= 0.0000 Tot= 0.4274 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1726 YY= -34.7572 ZZ= -38.5358 XY= 0.0000 XZ= 0.0000 YZ= -0.4011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6493 YY= 1.0646 ZZ= -2.7139 XY= 0.0000 XZ= 0.0000 YZ= -0.4011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6524 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.6951 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.9727 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.4082 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9565 YYYY= -298.6308 ZZZZ= -58.1531 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -3.7697 ZZZX= 0.0000 ZZZY= 1.5733 XXYY= -104.0352 XXZZ= -65.0890 YYZZ= -66.6050 XXYZ= -2.9583 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.183752050815D+02 E-N=-9.765351577774D+02 KE= 2.310713256299D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.186311 15.882194 2 O -10.186111 15.887969 3 O -10.180665 15.878400 4 O -10.180661 15.878963 5 O -10.178187 15.878755 6 O -10.177867 15.886297 7 O -0.830329 1.424493 8 O -0.735725 1.479394 9 O -0.735372 1.570458 10 O -0.612207 1.435776 11 O -0.584465 1.399977 12 O -0.500034 0.935355 13 O -0.478328 1.209522 14 O -0.440862 1.001001 15 O -0.418726 1.378061 16 O -0.408695 1.207526 17 O -0.383867 1.203014 18 O -0.363575 1.065302 19 O -0.329082 1.375288 20 O -0.311835 1.341031 21 O -0.300706 1.026235 22 O -0.203250 1.190653 23 V -0.017220 1.267647 24 V 0.088375 1.113494 25 V 0.097560 1.113901 26 V 0.134117 0.915265 27 V 0.137001 1.050499 28 V 0.149973 1.000455 29 V 0.168560 1.266019 30 V 0.174851 1.226542 31 V 0.194431 1.177214 32 V 0.216021 1.086221 33 V 0.236945 1.438259 34 V 0.262689 1.660741 35 V 0.266437 1.448119 36 V 0.347021 1.431930 37 V 0.425243 1.886639 38 V 0.487090 1.512809 39 V 0.501636 1.713276 40 V 0.528905 1.953626 41 V 0.547216 1.768989 42 V 0.584237 2.162222 43 V 0.588211 1.974530 44 V 0.608551 2.151839 45 V 0.610813 2.059669 46 V 0.637009 2.108701 47 V 0.648286 2.478074 48 V 0.656109 2.009160 49 V 0.660843 2.312473 50 V 0.716904 2.239049 51 V 0.732891 2.198492 52 V 0.767238 2.558115 53 V 0.832929 2.604816 54 V 0.852465 2.738959 55 V 0.856925 2.494139 56 V 0.867480 2.719470 57 V 0.876749 2.633504 58 V 0.907076 2.702636 59 V 0.910151 2.464752 60 V 0.938456 2.609123 61 V 0.944784 2.675875 62 V 0.968015 2.497591 63 V 1.046844 2.081427 64 V 1.061014 2.260956 65 V 1.076335 2.200221 66 V 1.168285 2.278620 67 V 1.235487 2.286508 68 V 1.347782 2.475533 69 V 1.365535 2.406470 70 V 1.411420 2.460091 71 V 1.495065 2.629106 72 V 1.515413 2.709062 73 V 1.583230 2.714463 74 V 1.620750 2.786988 75 V 1.724159 3.066735 76 V 1.752782 2.803050 77 V 1.851465 3.071472 78 V 1.872405 3.152878 79 V 1.875331 3.142526 80 V 1.932606 3.326732 81 V 1.962230 3.505130 82 V 2.009105 3.468276 83 V 2.042873 3.295326 84 V 2.063979 3.407172 85 V 2.166079 3.491625 86 V 2.196689 3.570150 87 V 2.218144 3.541191 88 V 2.239623 3.489037 89 V 2.338441 3.661961 90 V 2.361770 3.714652 91 V 2.394854 3.749299 92 V 2.512830 3.905905 93 V 2.540006 4.147577 94 V 2.567597 3.887468 95 V 2.618653 4.105446 96 V 2.678660 4.283544 97 V 2.691513 4.611991 98 V 2.749273 4.433967 99 V 2.960331 4.843803 100 V 3.200467 4.950065 101 V 4.094921 10.158866 102 V 4.165709 10.207409 103 V 4.171310 10.224802 104 V 4.363697 10.191241 105 V 4.390802 10.253019 106 V 4.620337 10.358568 Total kinetic energy from orbitals= 2.310713256299D+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 0.001493689 -0.004601293 -0.003892502 2 6 -0.008389076 -0.000050651 0.004627719 3 6 -0.008389170 0.000050994 -0.004627995 4 6 0.001493611 0.004601068 0.003892652 5 6 -0.001095454 -0.000065580 0.001527673 6 6 -0.001095449 0.000065595 -0.001527723 7 1 0.004400073 -0.001352081 0.000329857 8 1 0.004445812 0.002286547 0.004579510 9 1 0.000439714 -0.000067012 0.005039837 10 1 0.004400016 0.001352069 -0.000329895 11 1 -0.001294621 0.003303236 -0.000436147 12 1 -0.001294621 -0.003303233 0.000436143 13 1 0.004445837 -0.002286542 -0.004579439 14 1 0.000439639 0.000066883 -0.005039690 ------------------------------------------------------------------- Cartesian Forces: Max 0.008389170 RMS 0.003377280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006613546 RMS 0.002401937 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00534 0.01267 0.01443 0.01667 0.02007 Eigenvalues --- 0.02026 0.02364 0.03704 0.03851 0.05425 Eigenvalues --- 0.05796 0.09484 0.09546 0.09665 0.12227 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21054 Eigenvalues --- 0.21198 0.21999 0.27766 0.31023 0.31652 Eigenvalues --- 0.32386 0.32386 0.32890 0.32890 0.35140 Eigenvalues --- 0.35140 0.35177 0.35177 0.35488 0.53758 Eigenvalues --- 0.55623 RFO step: Lambda=-2.16964657D-03 EMin= 5.33684436D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02482068 RMS(Int)= 0.00052484 Iteration 2 RMS(Cart)= 0.00054513 RMS(Int)= 0.00025748 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83799 0.00594 0.00000 0.01764 0.01763 2.85563 R2 2.53656 -0.00178 0.00000 -0.00274 -0.00268 2.53388 R3 2.05388 0.00118 0.00000 0.00332 0.00332 2.05720 R4 2.91136 0.00333 0.00000 0.01029 0.01011 2.92147 R5 2.09246 -0.00661 0.00000 -0.01998 -0.01998 2.07248 R6 2.10143 -0.00498 0.00000 -0.01528 -0.01528 2.08615 R7 2.83799 0.00594 0.00000 0.01764 0.01763 2.85563 R8 2.10143 -0.00498 0.00000 -0.01528 -0.01528 2.08615 R9 2.09246 -0.00661 0.00000 -0.01998 -0.01998 2.07248 R10 2.53656 -0.00178 0.00000 -0.00274 -0.00268 2.53388 R11 2.05388 0.00118 0.00000 0.00332 0.00332 2.05720 R12 2.76788 0.00396 0.00000 0.01208 0.01216 2.78004 R13 2.05449 0.00025 0.00000 0.00071 0.00071 2.05520 R14 2.05449 0.00025 0.00000 0.00071 0.00071 2.05520 A1 2.12767 -0.00197 0.00000 -0.01438 -0.01466 2.11301 A2 2.01886 0.00546 0.00000 0.03437 0.03413 2.05299 A3 2.13622 -0.00351 0.00000 -0.02109 -0.02124 2.11498 A4 1.97861 0.00001 0.00000 -0.00629 -0.00682 1.97179 A5 1.92584 -0.00071 0.00000 -0.00314 -0.00314 1.92270 A6 1.88457 0.00055 0.00000 0.00733 0.00768 1.89226 A7 1.90954 0.00068 0.00000 0.00598 0.00628 1.91582 A8 1.91217 0.00015 0.00000 0.00599 0.00598 1.91814 A9 1.84842 -0.00074 0.00000 -0.01009 -0.01016 1.83826 A10 1.97861 0.00001 0.00000 -0.00629 -0.00682 1.97179 A11 1.91217 0.00015 0.00000 0.00599 0.00597 1.91814 A12 1.90954 0.00068 0.00000 0.00598 0.00628 1.91582 A13 1.88457 0.00055 0.00000 0.00734 0.00768 1.89226 A14 1.92584 -0.00071 0.00000 -0.00314 -0.00314 1.92270 A15 1.84842 -0.00074 0.00000 -0.01009 -0.01016 1.83826 A16 2.12767 -0.00197 0.00000 -0.01438 -0.01466 2.11301 A17 2.01886 0.00546 0.00000 0.03437 0.03413 2.05299 A18 2.13622 -0.00351 0.00000 -0.02109 -0.02124 2.11498 A19 2.10499 0.00167 0.00000 0.00535 0.00524 2.11023 A20 2.13632 -0.00443 0.00000 -0.02482 -0.02496 2.11136 A21 2.04187 0.00276 0.00000 0.01953 0.01939 2.06126 A22 2.10499 0.00167 0.00000 0.00535 0.00524 2.11023 A23 2.13632 -0.00443 0.00000 -0.02482 -0.02496 2.11136 A24 2.04187 0.00276 0.00000 0.01953 0.01939 2.06126 D1 0.40871 0.00058 0.00000 0.03984 0.03978 0.44849 D2 2.55738 0.00093 0.00000 0.04072 0.04070 2.59808 D3 -1.71315 -0.00001 0.00000 0.03113 0.03121 -1.68194 D4 -2.76402 -0.00019 0.00000 0.00076 0.00035 -2.76368 D5 -0.61536 0.00016 0.00000 0.00164 0.00127 -0.61408 D6 1.39729 -0.00078 0.00000 -0.00794 -0.00822 1.38907 D7 -0.02726 0.00014 0.00000 0.00084 0.00096 -0.02630 D8 3.11684 -0.00058 0.00000 -0.03035 -0.02974 3.08710 D9 -3.13561 0.00080 0.00000 0.04156 0.04081 -3.09480 D10 0.00850 0.00008 0.00000 0.01037 0.01010 0.01860 D11 -0.56988 -0.00121 0.00000 -0.06008 -0.06036 -0.63024 D12 1.53646 -0.00039 0.00000 -0.05065 -0.05087 1.48560 D13 -2.72749 -0.00081 0.00000 -0.05603 -0.05615 -2.78365 D14 -2.72749 -0.00081 0.00000 -0.05603 -0.05615 -2.78365 D15 -0.62115 0.00002 0.00000 -0.04659 -0.04665 -0.66781 D16 1.39808 -0.00040 0.00000 -0.05197 -0.05194 1.34614 D17 1.53646 -0.00039 0.00000 -0.05065 -0.05087 1.48560 D18 -2.64038 0.00044 0.00000 -0.04121 -0.04137 -2.68175 D19 -0.62115 0.00002 0.00000 -0.04659 -0.04665 -0.66781 D20 0.40871 0.00058 0.00000 0.03984 0.03978 0.44849 D21 -2.76402 -0.00019 0.00000 0.00076 0.00035 -2.76368 D22 -1.71316 -0.00001 0.00000 0.03114 0.03121 -1.68194 D23 1.39729 -0.00078 0.00000 -0.00794 -0.00822 1.38907 D24 2.55738 0.00093 0.00000 0.04072 0.04070 2.59808 D25 -0.61536 0.00016 0.00000 0.00164 0.00127 -0.61408 D26 -0.02726 0.00014 0.00000 0.00084 0.00096 -0.02630 D27 3.11685 -0.00058 0.00000 -0.03035 -0.02974 3.08710 D28 -3.13561 0.00080 0.00000 0.04156 0.04081 -3.09480 D29 0.00850 0.00008 0.00000 0.01038 0.01010 0.01860 D30 -0.18606 -0.00064 0.00000 -0.02400 -0.02426 -0.21033 D31 2.95315 0.00002 0.00000 0.00549 0.00552 2.95867 D32 2.95315 0.00002 0.00000 0.00549 0.00552 2.95867 D33 -0.19082 0.00069 0.00000 0.03498 0.03530 -0.15552 Item Value Threshold Converged? Maximum Force 0.006614 0.000450 NO RMS Force 0.002402 0.000300 NO Maximum Displacement 0.089607 0.001800 NO RMS Displacement 0.024955 0.001200 NO Predicted change in Energy=-1.135708D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116858 -1.427636 -0.071350 2 6 0 -1.205895 -0.747699 0.196101 3 6 0 -1.205895 0.747698 -0.196101 4 6 0 0.116858 1.427635 0.071349 5 6 0 1.260971 0.728923 0.098652 6 6 0 1.260971 -0.728923 -0.098652 7 1 0 0.115770 -2.511437 -0.173708 8 1 0 -2.012889 -1.269714 -0.332134 9 1 0 -1.442461 0.854785 -1.269071 10 1 0 0.115770 2.511437 0.173707 11 1 0 2.217428 1.226582 0.241209 12 1 0 2.217428 -1.226582 -0.241210 13 1 0 -2.012889 1.269713 0.332134 14 1 0 -1.442461 -0.854785 1.269071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511132 0.000000 3 C 2.548984 1.545974 0.000000 4 C 2.858835 2.548984 1.511132 0.000000 5 C 2.447170 2.876688 2.484484 1.340873 0.000000 6 C 1.340873 2.484484 2.876688 2.447170 1.471136 7 H 1.088625 2.234800 3.516997 3.946688 3.447549 8 H 2.151458 1.096710 2.177084 3.460392 3.859830 9 H 3.012550 2.184181 1.103945 2.134563 3.032334 10 H 3.946688 3.516997 2.234800 1.088625 2.120018 11 H 3.399258 3.952083 3.484209 2.116995 1.087565 12 H 2.116995 3.484209 3.952082 3.399258 2.203250 13 H 3.460392 2.177084 1.096710 2.151458 3.326429 14 H 2.134563 1.103945 2.184181 3.012550 3.344631 6 7 8 9 10 6 C 0.000000 7 H 2.120018 0.000000 8 H 3.326429 2.469447 0.000000 9 H 3.344631 3.867733 2.390969 0.000000 10 H 3.447549 5.034875 4.368543 2.693360 0.000000 11 H 2.203250 4.308353 4.945280 3.976678 2.464219 12 H 1.087565 2.464219 4.231514 4.333979 4.308353 13 H 3.859830 4.368543 2.624870 1.749689 2.469447 14 H 3.032334 2.693360 1.749689 3.060195 3.867733 11 12 13 14 11 H 0.000000 12 H 2.500148 0.000000 13 H 4.231514 4.945280 0.000000 14 H 4.333979 3.976678 2.390969 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 -0.120975 1.428200 -0.058992 2 6 0 1.201779 0.745974 0.202564 3 6 0 1.201780 -0.745973 -0.202564 4 6 0 -0.120973 -1.428200 0.058992 5 6 0 -1.265086 -0.729750 0.092340 6 6 0 -1.265087 0.729748 -0.092340 7 1 0 -0.119888 2.512846 -0.151967 8 1 0 2.008773 1.272541 -0.321134 9 1 0 1.438346 -0.843770 -1.276421 10 1 0 -0.119884 -2.512846 0.151967 11 1 0 -2.221543 -1.228625 0.230586 12 1 0 -2.221544 1.228622 -0.230586 13 1 0 2.008774 -1.272539 0.321134 14 1 0 1.438344 0.843772 1.276421 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0297363 5.0254900 2.6431359 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1140065325 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.32D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\cyclohexadiene\cyclohexadiene_repeat_again_b3lyp_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001396 0.000000 -0.000003 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.418609174 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001757015 -0.000966666 -0.000031917 2 6 -0.000713359 0.000855627 0.000503129 3 6 -0.000713396 -0.000855571 -0.000503149 4 6 -0.001756989 0.000966633 0.000031901 5 6 0.001301856 -0.002744669 -0.001189091 6 6 0.001301860 0.002744685 0.001189076 7 1 0.000938048 0.000384098 -0.000531118 8 1 -0.000367160 0.000381369 -0.000023191 9 1 0.000786233 -0.000559650 0.000213491 10 1 0.000938056 -0.000384084 0.000531126 11 1 -0.000188599 0.000493754 0.000202185 12 1 -0.000188596 -0.000493752 -0.000202172 13 1 -0.000367151 -0.000381395 0.000023202 14 1 0.000786212 0.000559622 -0.000213472 ------------------------------------------------------------------- Cartesian Forces: Max 0.002744685 RMS 0.000952343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002060298 RMS 0.000496811 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.19D-03 DEPred=-1.14D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5815D-01 Trust test= 1.05D+00 RLast= 2.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00505 0.01272 0.01481 0.01641 0.01993 Eigenvalues --- 0.02067 0.02349 0.03714 0.03919 0.05403 Eigenvalues --- 0.05905 0.09466 0.09518 0.09754 0.12182 Eigenvalues --- 0.13969 0.15957 0.15996 0.15998 0.20854 Eigenvalues --- 0.21216 0.21999 0.28137 0.30899 0.31014 Eigenvalues --- 0.32243 0.32386 0.32890 0.33077 0.35138 Eigenvalues --- 0.35140 0.35177 0.35194 0.37442 0.53755 Eigenvalues --- 0.56295 RFO step: Lambda=-2.37105753D-04 EMin= 5.05214404D-03 Quartic linear search produced a step of 0.10490. Iteration 1 RMS(Cart)= 0.02037213 RMS(Int)= 0.00023741 Iteration 2 RMS(Cart)= 0.00026496 RMS(Int)= 0.00007436 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85563 0.00044 0.00185 0.00088 0.00270 2.85833 R2 2.53388 0.00108 -0.00028 0.00240 0.00216 2.53604 R3 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 R4 2.92147 -0.00141 0.00106 -0.00659 -0.00562 2.91585 R5 2.07248 0.00010 -0.00210 0.00060 -0.00150 2.07099 R6 2.08615 -0.00043 -0.00160 -0.00126 -0.00286 2.08329 R7 2.85563 0.00044 0.00185 0.00088 0.00270 2.85833 R8 2.08615 -0.00043 -0.00160 -0.00126 -0.00286 2.08329 R9 2.07248 0.00010 -0.00210 0.00060 -0.00150 2.07099 R10 2.53388 0.00108 -0.00028 0.00240 0.00216 2.53604 R11 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 R12 2.78004 -0.00206 0.00128 -0.00561 -0.00427 2.77578 R13 2.05520 0.00009 0.00007 0.00026 0.00034 2.05554 R14 2.05520 0.00009 0.00007 0.00026 0.00034 2.05554 A1 2.11301 0.00010 -0.00154 -0.00218 -0.00388 2.10913 A2 2.05299 0.00099 0.00358 0.00778 0.01139 2.06438 A3 2.11498 -0.00108 -0.00223 -0.00563 -0.00781 2.10717 A4 1.97179 -0.00007 -0.00072 -0.00597 -0.00698 1.96481 A5 1.92270 0.00034 -0.00033 0.00656 0.00631 1.92901 A6 1.89226 0.00000 0.00081 -0.00157 -0.00069 1.89157 A7 1.91582 -0.00041 0.00066 -0.00196 -0.00117 1.91465 A8 1.91814 -0.00011 0.00063 -0.00211 -0.00146 1.91669 A9 1.83826 0.00028 -0.00107 0.00587 0.00476 1.84302 A10 1.97179 -0.00007 -0.00072 -0.00597 -0.00698 1.96481 A11 1.91814 -0.00011 0.00063 -0.00211 -0.00146 1.91669 A12 1.91582 -0.00041 0.00066 -0.00196 -0.00117 1.91465 A13 1.89226 0.00000 0.00081 -0.00157 -0.00069 1.89157 A14 1.92270 0.00034 -0.00033 0.00656 0.00631 1.92901 A15 1.83826 0.00028 -0.00107 0.00587 0.00476 1.84302 A16 2.11301 0.00010 -0.00154 -0.00218 -0.00388 2.10913 A17 2.05299 0.00099 0.00358 0.00778 0.01139 2.06438 A18 2.11498 -0.00108 -0.00223 -0.00563 -0.00781 2.10717 A19 2.11023 -0.00006 0.00055 -0.00130 -0.00081 2.10942 A20 2.11136 -0.00052 -0.00262 -0.00274 -0.00535 2.10601 A21 2.06126 0.00059 0.00203 0.00426 0.00630 2.06756 A22 2.11023 -0.00006 0.00055 -0.00130 -0.00081 2.10942 A23 2.11136 -0.00052 -0.00262 -0.00274 -0.00535 2.10601 A24 2.06126 0.00059 0.00203 0.00426 0.00630 2.06756 D1 0.44849 0.00024 0.00417 0.02735 0.03150 0.47999 D2 2.59808 -0.00010 0.00427 0.02543 0.02967 2.62775 D3 -1.68194 0.00042 0.00327 0.03507 0.03838 -1.64357 D4 -2.76368 0.00026 0.00004 0.02665 0.02661 -2.73706 D5 -0.61408 -0.00008 0.00013 0.02473 0.02478 -0.58930 D6 1.38907 0.00044 -0.00086 0.03437 0.03349 1.42256 D7 -0.02630 -0.00010 0.00010 -0.00962 -0.00949 -0.03579 D8 3.08710 0.00011 -0.00312 -0.00011 -0.00317 3.08394 D9 -3.09480 -0.00021 0.00428 -0.00944 -0.00527 -3.10007 D10 0.01860 0.00001 0.00106 0.00007 0.00106 0.01966 D11 -0.63024 -0.00007 -0.00633 -0.03370 -0.04004 -0.67028 D12 1.48560 -0.00019 -0.00534 -0.04129 -0.04665 1.43895 D13 -2.78365 -0.00015 -0.00589 -0.03653 -0.04241 -2.82605 D14 -2.78365 -0.00015 -0.00589 -0.03653 -0.04241 -2.82605 D15 -0.66781 -0.00027 -0.00489 -0.04411 -0.04902 -0.71683 D16 1.34614 -0.00022 -0.00545 -0.03936 -0.04478 1.30136 D17 1.48560 -0.00019 -0.00534 -0.04129 -0.04665 1.43895 D18 -2.68175 -0.00031 -0.00434 -0.04887 -0.05326 -2.73501 D19 -0.66781 -0.00027 -0.00489 -0.04411 -0.04902 -0.71683 D20 0.44849 0.00024 0.00417 0.02735 0.03150 0.47999 D21 -2.76368 0.00026 0.00004 0.02665 0.02661 -2.73706 D22 -1.68194 0.00042 0.00327 0.03507 0.03838 -1.64357 D23 1.38907 0.00044 -0.00086 0.03437 0.03349 1.42256 D24 2.59808 -0.00010 0.00427 0.02543 0.02967 2.62775 D25 -0.61408 -0.00008 0.00013 0.02473 0.02478 -0.58930 D26 -0.02630 -0.00010 0.00010 -0.00962 -0.00949 -0.03579 D27 3.08710 0.00011 -0.00312 -0.00011 -0.00317 3.08394 D28 -3.09480 -0.00021 0.00428 -0.00944 -0.00527 -3.10007 D29 0.01860 0.00001 0.00106 0.00007 0.00106 0.01966 D30 -0.21033 0.00020 -0.00255 0.00019 -0.00236 -0.21269 D31 2.95867 0.00002 0.00058 -0.00895 -0.00837 2.95030 D32 2.95867 0.00002 0.00058 -0.00895 -0.00837 2.95030 D33 -0.15552 -0.00017 0.00370 -0.01808 -0.01438 -0.16990 Item Value Threshold Converged? Maximum Force 0.002060 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.066921 0.001800 NO RMS Displacement 0.020417 0.001200 NO Predicted change in Energy=-1.316290D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112434 -1.425794 -0.080620 2 6 0 -1.206524 -0.743342 0.206533 3 6 0 -1.206524 0.743342 -0.206533 4 6 0 0.112433 1.425794 0.080620 5 6 0 1.257934 0.727025 0.104096 6 6 0 1.257934 -0.727025 -0.104096 7 1 0 0.118574 -2.507797 -0.196753 8 1 0 -2.027471 -1.266618 -0.296721 9 1 0 -1.415916 0.831536 -1.285296 10 1 0 0.118574 2.507796 0.196753 11 1 0 2.210753 1.228688 0.257890 12 1 0 2.210754 -1.228688 -0.257891 13 1 0 -2.027471 1.266618 0.296721 14 1 0 -1.415916 -0.831536 1.285296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512563 0.000000 3 C 2.541782 1.543001 0.000000 4 C 2.856144 2.541782 1.512563 0.000000 5 C 2.445592 2.871589 2.484011 1.342014 0.000000 6 C 1.342014 2.484011 2.871589 2.445592 1.468879 7 H 1.088234 2.243173 3.510824 3.943363 3.442778 8 H 2.156671 1.095918 2.173023 3.459864 3.863826 9 H 2.980375 2.179367 1.102431 2.134179 3.015096 10 H 3.943363 3.510823 2.243173 1.088234 2.116099 11 H 3.400561 3.945799 3.482677 2.114999 1.087743 12 H 2.114999 3.482677 3.945799 3.400561 2.205383 13 H 3.459865 2.173023 1.095918 2.156671 3.334989 14 H 2.134179 1.102431 2.179367 2.980375 3.312676 6 7 8 9 10 6 C 0.000000 7 H 2.116099 0.000000 8 H 3.334989 2.481134 0.000000 9 H 3.312676 3.832849 2.398652 0.000000 10 H 3.442778 5.031006 4.369809 2.713112 0.000000 11 H 2.205383 4.306418 4.949414 3.961299 2.452972 12 H 1.087743 2.452972 4.238572 4.295674 4.306418 13 H 3.863826 4.369809 2.601818 1.751021 2.481134 14 H 3.015096 2.713112 1.751021 3.061659 3.832849 11 12 13 14 11 H 0.000000 12 H 2.510922 0.000000 13 H 4.238572 4.949414 0.000000 14 H 4.295674 3.961298 2.398652 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 -0.118389 1.426709 -0.062377 2 6 0 1.200569 0.740640 0.216024 3 6 0 1.200570 -0.740639 -0.216024 4 6 0 -0.118387 -1.426709 0.062377 5 6 0 -1.263888 -0.728298 0.094789 6 6 0 -1.263889 0.728296 -0.094789 7 1 0 -0.124530 2.510108 -0.164661 8 1 0 2.021516 1.270311 -0.280497 9 1 0 1.409962 -0.815028 -1.295827 10 1 0 -0.124527 -2.510108 0.164661 11 1 0 -2.216707 -1.231888 0.242154 12 1 0 -2.216709 1.231885 -0.242154 13 1 0 2.021518 -1.270308 0.280497 14 1 0 1.409961 0.815030 1.295827 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0415680 5.0269675 2.6531046 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2659076831 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.36D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\cyclohexadiene\cyclohexadiene_repeat_again_b3lyp_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001353 0.000000 0.000000 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.418799072 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000971260 -0.000334997 0.000304281 2 6 0.000488668 0.000202800 -0.000563615 3 6 0.000488664 -0.000202817 0.000563629 4 6 -0.000971256 0.000335017 -0.000304281 5 6 0.000602401 -0.001281071 -0.000246761 6 6 0.000602402 0.001281067 0.000246767 7 1 0.000000097 0.000165102 -0.000299132 8 1 -0.000447162 -0.000177269 -0.000157525 9 1 0.000338024 -0.000338137 -0.000641835 10 1 0.000000103 -0.000165101 0.000299135 11 1 -0.000010778 -0.000047207 0.000118952 12 1 -0.000010778 0.000047207 -0.000118956 13 1 -0.000447156 0.000177267 0.000157520 14 1 0.000338029 0.000338139 0.000641822 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281071 RMS 0.000480111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001032330 RMS 0.000246906 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.90D-04 DEPred=-1.32D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 8.4853D-01 5.3887D-01 Trust test= 1.44D+00 RLast= 1.80D-01 DXMaxT set to 5.39D-01 ITU= 1 1 0 Eigenvalues --- 0.00245 0.01274 0.01475 0.01634 0.01986 Eigenvalues --- 0.02113 0.02345 0.03754 0.03976 0.05427 Eigenvalues --- 0.05909 0.09306 0.09441 0.09775 0.12119 Eigenvalues --- 0.15940 0.15951 0.15998 0.16168 0.20718 Eigenvalues --- 0.21135 0.21999 0.28053 0.31001 0.31665 Eigenvalues --- 0.32386 0.32871 0.32890 0.34534 0.35140 Eigenvalues --- 0.35146 0.35177 0.35213 0.37829 0.53719 Eigenvalues --- 0.55690 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.54164443D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85785 -0.85785 Iteration 1 RMS(Cart)= 0.03194682 RMS(Int)= 0.00056097 Iteration 2 RMS(Cart)= 0.00063375 RMS(Int)= 0.00018006 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00018006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85833 -0.00039 0.00232 -0.00238 -0.00013 2.85820 R2 2.53604 0.00066 0.00185 0.00105 0.00298 2.53902 R3 2.05646 -0.00013 -0.00063 0.00004 -0.00060 2.05587 R4 2.91585 -0.00050 -0.00482 -0.00039 -0.00538 2.91047 R5 2.07099 0.00049 -0.00128 0.00149 0.00021 2.07120 R6 2.08329 0.00054 -0.00246 0.00294 0.00049 2.08378 R7 2.85833 -0.00039 0.00232 -0.00238 -0.00013 2.85820 R8 2.08329 0.00054 -0.00246 0.00294 0.00049 2.08378 R9 2.07099 0.00049 -0.00128 0.00149 0.00021 2.07120 R10 2.53604 0.00066 0.00185 0.00105 0.00298 2.53902 R11 2.05646 -0.00013 -0.00063 0.00004 -0.00060 2.05587 R12 2.77578 -0.00103 -0.00366 -0.00066 -0.00417 2.77161 R13 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R14 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 A1 2.10913 -0.00003 -0.00333 -0.00351 -0.00724 2.10189 A2 2.06438 0.00007 0.00977 0.00013 0.01009 2.07447 A3 2.10717 -0.00003 -0.00670 0.00360 -0.00290 2.10427 A4 1.96481 0.00004 -0.00598 -0.00400 -0.01073 1.95408 A5 1.92901 0.00000 0.00541 0.00085 0.00649 1.93550 A6 1.89157 0.00003 -0.00059 -0.00023 -0.00069 1.89088 A7 1.91465 -0.00007 -0.00100 0.00308 0.00238 1.91703 A8 1.91669 -0.00017 -0.00125 -0.00165 -0.00282 1.91387 A9 1.84302 0.00017 0.00408 0.00229 0.00627 1.84928 A10 1.96481 0.00004 -0.00598 -0.00400 -0.01073 1.95408 A11 1.91669 -0.00017 -0.00125 -0.00165 -0.00282 1.91387 A12 1.91465 -0.00007 -0.00100 0.00308 0.00238 1.91703 A13 1.89157 0.00003 -0.00059 -0.00023 -0.00069 1.89088 A14 1.92901 0.00000 0.00541 0.00085 0.00649 1.93550 A15 1.84302 0.00017 0.00408 0.00229 0.00627 1.84928 A16 2.10913 -0.00003 -0.00333 -0.00351 -0.00724 2.10189 A17 2.06438 0.00007 0.00977 0.00013 0.01009 2.07447 A18 2.10717 -0.00003 -0.00670 0.00360 -0.00290 2.10427 A19 2.10942 -0.00005 -0.00070 -0.00100 -0.00189 2.10752 A20 2.10601 0.00005 -0.00459 0.00159 -0.00292 2.10310 A21 2.06756 0.00000 0.00540 -0.00071 0.00478 2.07234 A22 2.10942 -0.00005 -0.00070 -0.00101 -0.00189 2.10752 A23 2.10601 0.00005 -0.00459 0.00159 -0.00292 2.10310 A24 2.06756 0.00000 0.00540 -0.00071 0.00478 2.07234 D1 0.47999 0.00007 0.02702 0.01544 0.04236 0.52235 D2 2.62775 0.00000 0.02545 0.01720 0.04252 2.67027 D3 -1.64357 0.00023 0.03292 0.02027 0.05321 -1.59036 D4 -2.73706 0.00014 0.02283 0.01881 0.04156 -2.69550 D5 -0.58930 0.00008 0.02126 0.02057 0.04172 -0.54759 D6 1.42256 0.00031 0.02873 0.02364 0.05241 1.47498 D7 -0.03579 0.00006 -0.00814 0.00723 -0.00089 -0.03668 D8 3.08394 0.00007 -0.00272 0.00041 -0.00227 3.08167 D9 -3.10007 -0.00002 -0.00452 0.00395 -0.00064 -3.10071 D10 0.01966 -0.00002 0.00091 -0.00288 -0.00201 0.01765 D11 -0.67028 -0.00012 -0.03435 -0.02672 -0.06102 -0.73131 D12 1.43895 -0.00017 -0.04002 -0.03084 -0.07089 1.36805 D13 -2.82605 -0.00010 -0.03638 -0.02727 -0.06358 -2.88964 D14 -2.82605 -0.00010 -0.03638 -0.02727 -0.06358 -2.88964 D15 -0.71683 -0.00014 -0.04205 -0.03139 -0.07346 -0.79028 D16 1.30136 -0.00007 -0.03841 -0.02781 -0.06614 1.23522 D17 1.43895 -0.00017 -0.04002 -0.03084 -0.07089 1.36805 D18 -2.73501 -0.00021 -0.04569 -0.03496 -0.08077 -2.81578 D19 -0.71683 -0.00014 -0.04205 -0.03139 -0.07346 -0.79028 D20 0.47999 0.00007 0.02702 0.01544 0.04236 0.52235 D21 -2.73706 0.00014 0.02283 0.01881 0.04156 -2.69550 D22 -1.64357 0.00023 0.03292 0.02027 0.05321 -1.59036 D23 1.42256 0.00031 0.02873 0.02364 0.05241 1.47498 D24 2.62775 0.00000 0.02545 0.01720 0.04252 2.67027 D25 -0.58930 0.00008 0.02126 0.02057 0.04172 -0.54759 D26 -0.03579 0.00006 -0.00814 0.00723 -0.00089 -0.03668 D27 3.08394 0.00007 -0.00272 0.00041 -0.00227 3.08167 D28 -3.10007 -0.00002 -0.00452 0.00395 -0.00064 -3.10071 D29 0.01966 -0.00002 0.00091 -0.00288 -0.00201 0.01765 D30 -0.21269 -0.00007 -0.00203 -0.02008 -0.02202 -0.23471 D31 2.95030 -0.00008 -0.00718 -0.01343 -0.02058 2.92971 D32 2.95030 -0.00008 -0.00718 -0.01343 -0.02058 2.92971 D33 -0.16990 -0.00009 -0.01234 -0.00678 -0.01914 -0.18904 Item Value Threshold Converged? Maximum Force 0.001032 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.105569 0.001800 NO RMS Displacement 0.032070 0.001200 NO Predicted change in Energy=-9.231802D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105452 -1.423709 -0.093410 2 6 0 -1.204564 -0.737102 0.222934 3 6 0 -1.204564 0.737101 -0.222934 4 6 0 0.105452 1.423709 0.093410 5 6 0 1.252176 0.723922 0.117135 6 6 0 1.252177 -0.723922 -0.117136 7 1 0 0.113050 -2.503005 -0.229898 8 1 0 -2.045095 -1.265956 -0.240856 9 1 0 -1.372985 0.795506 -1.311118 10 1 0 0.113050 2.503005 0.229898 11 1 0 2.201749 1.225819 0.289540 12 1 0 2.201749 -1.225819 -0.289541 13 1 0 -2.045095 1.265955 0.240856 14 1 0 -1.372985 -0.795507 1.311118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512496 0.000000 3 C 2.530222 1.540154 0.000000 4 C 2.853540 2.530222 1.512496 0.000000 5 C 2.443691 2.860307 2.480200 1.343593 0.000000 6 C 1.343593 2.480200 2.860307 2.443691 1.466675 7 H 1.087918 2.249350 3.497777 3.940009 3.439636 8 H 2.161360 1.096029 2.172338 3.459896 3.867786 9 H 2.931469 2.174987 1.102688 2.133803 2.989399 10 H 3.940009 3.497777 2.249350 1.087918 2.115529 11 H 3.400164 3.931979 3.479144 2.114731 1.087802 12 H 2.114731 3.479144 3.931980 3.400164 2.206482 13 H 3.459896 2.172338 1.096029 2.161360 3.343816 14 H 2.133803 1.102688 2.174987 2.931469 3.259713 6 7 8 9 10 6 C 0.000000 7 H 2.115529 0.000000 8 H 3.343816 2.487569 0.000000 9 H 3.259713 3.775912 2.418019 0.000000 10 H 3.439636 5.027081 4.368553 2.738354 0.000000 11 H 2.206482 4.305416 4.952368 3.940305 2.448964 12 H 1.087802 2.448964 4.247312 4.231797 4.305416 13 H 3.867786 4.368553 2.577328 1.755471 2.487569 14 H 2.989399 2.738354 1.755471 3.067155 3.775912 11 12 13 14 11 H 0.000000 12 H 2.519100 0.000000 13 H 4.247312 4.952368 0.000000 14 H 4.231797 3.940305 2.418019 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 -0.113857 1.425263 -0.065554 2 6 0 1.196160 0.732602 0.237304 3 6 0 1.196160 -0.732601 -0.237304 4 6 0 -0.113856 -1.425263 0.065554 5 6 0 -1.260581 -0.726074 0.102958 6 6 0 -1.260581 0.726074 -0.102958 7 1 0 -0.121455 2.507022 -0.180912 8 1 0 2.036690 1.270423 -0.216057 9 1 0 1.364581 -0.769717 -1.326422 10 1 0 -0.121453 -2.507022 0.180912 11 1 0 -2.210153 -1.231247 0.265516 12 1 0 -2.210154 1.231246 -0.265516 13 1 0 2.036691 -1.270423 0.216057 14 1 0 1.364581 0.769718 1.326422 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529994 5.0397191 2.6714210 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5272638431 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\cyclohexadiene\cyclohexadiene_repeat_again_b3lyp_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002191 0.000000 0.000000 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.418898421 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000401484 0.000267984 0.000303981 2 6 0.000402278 -0.000134851 -0.000854521 3 6 0.000402295 0.000134810 0.000854552 4 6 0.000401482 -0.000267955 -0.000303995 5 6 -0.000203550 0.000503294 -0.000097692 6 6 -0.000203551 -0.000503301 0.000097698 7 1 -0.000467455 0.000027711 -0.000110105 8 1 -0.000152333 -0.000226909 -0.000064402 9 1 -0.000128880 -0.000195651 -0.000521227 10 1 -0.000467453 -0.000027716 0.000110106 11 1 0.000148449 -0.000380227 0.000094304 12 1 0.000148448 0.000380226 -0.000094305 13 1 -0.000152341 0.000226916 0.000064394 14 1 -0.000128872 0.000195669 0.000521212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000854552 RMS 0.000334682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000523022 RMS 0.000191333 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -9.93D-05 DEPred=-9.23D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 9.0627D-01 8.0191D-01 Trust test= 1.08D+00 RLast= 2.67D-01 DXMaxT set to 8.02D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01278 0.01457 0.01631 0.01982 Eigenvalues --- 0.02109 0.02343 0.03811 0.04071 0.05458 Eigenvalues --- 0.05992 0.09111 0.09332 0.09744 0.12027 Eigenvalues --- 0.15949 0.15964 0.15997 0.17848 0.20517 Eigenvalues --- 0.21005 0.21999 0.27905 0.30978 0.31599 Eigenvalues --- 0.32386 0.32890 0.32924 0.35089 0.35140 Eigenvalues --- 0.35177 0.35183 0.35462 0.37377 0.53660 Eigenvalues --- 0.55673 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.68896081D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19808 -0.49361 0.29553 Iteration 1 RMS(Cart)= 0.00255360 RMS(Int)= 0.00004276 Iteration 2 RMS(Cart)= 0.00000616 RMS(Int)= 0.00004235 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85820 -0.00025 -0.00082 0.00044 -0.00036 2.85784 R2 2.53902 -0.00007 -0.00005 -0.00014 -0.00021 2.53881 R3 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R4 2.91047 -0.00015 0.00059 -0.00130 -0.00067 2.90980 R5 2.07120 0.00025 0.00048 -0.00001 0.00048 2.07167 R6 2.08378 0.00052 0.00094 0.00043 0.00137 2.08515 R7 2.85820 -0.00025 -0.00082 0.00044 -0.00036 2.85784 R8 2.08378 0.00052 0.00094 0.00043 0.00137 2.08515 R9 2.07120 0.00025 0.00048 -0.00001 0.00048 2.07167 R10 2.53902 -0.00007 -0.00005 -0.00014 -0.00021 2.53881 R11 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R12 2.77161 0.00007 0.00044 -0.00011 0.00028 2.77189 R13 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R14 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 A1 2.10189 0.00001 -0.00029 0.00034 0.00014 2.10203 A2 2.07447 -0.00046 -0.00137 -0.00104 -0.00246 2.07201 A3 2.10427 0.00045 0.00173 0.00101 0.00270 2.10697 A4 1.95408 0.00005 -0.00006 -0.00013 -0.00001 1.95407 A5 1.93550 -0.00006 -0.00058 0.00046 -0.00017 1.93533 A6 1.89088 0.00009 0.00007 0.00110 0.00114 1.89202 A7 1.91703 0.00008 0.00082 0.00045 0.00119 1.91822 A8 1.91387 -0.00018 -0.00013 -0.00205 -0.00220 1.91167 A9 1.84928 0.00002 -0.00016 0.00015 0.00001 1.84929 A10 1.95408 0.00005 -0.00006 -0.00013 -0.00001 1.95407 A11 1.91387 -0.00018 -0.00013 -0.00205 -0.00220 1.91167 A12 1.91703 0.00008 0.00082 0.00045 0.00119 1.91822 A13 1.89088 0.00009 0.00007 0.00110 0.00114 1.89202 A14 1.93550 -0.00006 -0.00058 0.00046 -0.00017 1.93533 A15 1.84928 0.00002 -0.00017 0.00015 0.00001 1.84930 A16 2.10189 0.00001 -0.00029 0.00034 0.00014 2.10203 A17 2.07447 -0.00046 -0.00137 -0.00104 -0.00246 2.07201 A18 2.10427 0.00045 0.00173 0.00101 0.00270 2.10697 A19 2.10752 -0.00004 -0.00013 -0.00017 -0.00027 2.10725 A20 2.10310 0.00043 0.00100 0.00160 0.00259 2.10569 A21 2.07234 -0.00038 -0.00091 -0.00133 -0.00226 2.07008 A22 2.10752 -0.00004 -0.00013 -0.00017 -0.00027 2.10725 A23 2.10310 0.00043 0.00100 0.00160 0.00259 2.10569 A24 2.07234 -0.00038 -0.00091 -0.00133 -0.00226 2.07008 D1 0.52235 -0.00006 -0.00092 0.00070 -0.00021 0.52215 D2 2.67027 0.00004 -0.00035 0.00152 0.00121 2.67147 D3 -1.59036 0.00008 -0.00080 0.00260 0.00179 -1.58856 D4 -2.69550 0.00003 0.00037 0.00533 0.00571 -2.68979 D5 -0.54759 0.00012 0.00094 0.00616 0.00713 -0.54046 D6 1.47498 0.00017 0.00049 0.00724 0.00771 1.48269 D7 -0.03668 0.00003 0.00263 -0.00148 0.00114 -0.03555 D8 3.08167 0.00006 0.00049 0.00400 0.00448 3.08615 D9 -3.10071 -0.00001 0.00143 -0.00611 -0.00467 -3.10538 D10 0.01765 0.00002 -0.00071 -0.00063 -0.00133 0.01632 D11 -0.73131 0.00003 -0.00025 0.00002 -0.00026 -0.73157 D12 1.36805 0.00005 -0.00026 -0.00007 -0.00033 1.36772 D13 -2.88964 0.00002 -0.00006 -0.00081 -0.00090 -2.89054 D14 -2.88964 0.00002 -0.00006 -0.00081 -0.00090 -2.89054 D15 -0.79028 0.00004 -0.00006 -0.00090 -0.00096 -0.79124 D16 1.23522 0.00000 0.00013 -0.00165 -0.00153 1.23368 D17 1.36805 0.00005 -0.00026 -0.00007 -0.00033 1.36772 D18 -2.81578 0.00007 -0.00026 -0.00016 -0.00039 -2.81617 D19 -0.79028 0.00004 -0.00006 -0.00090 -0.00096 -0.79124 D20 0.52235 -0.00006 -0.00092 0.00070 -0.00021 0.52215 D21 -2.69550 0.00003 0.00037 0.00533 0.00571 -2.68979 D22 -1.59036 0.00008 -0.00080 0.00260 0.00179 -1.58856 D23 1.47498 0.00017 0.00049 0.00724 0.00771 1.48269 D24 2.67027 0.00004 -0.00035 0.00152 0.00121 2.67147 D25 -0.54759 0.00012 0.00094 0.00616 0.00713 -0.54046 D26 -0.03668 0.00003 0.00263 -0.00148 0.00114 -0.03555 D27 3.08167 0.00006 0.00049 0.00400 0.00448 3.08615 D28 -3.10071 -0.00001 0.00143 -0.00611 -0.00467 -3.10538 D29 0.01765 0.00002 -0.00071 -0.00063 -0.00133 0.01632 D30 -0.23471 -0.00002 -0.00366 0.00208 -0.00161 -0.23633 D31 2.92971 -0.00006 -0.00160 -0.00334 -0.00495 2.92476 D32 2.92971 -0.00006 -0.00160 -0.00334 -0.00495 2.92476 D33 -0.18904 -0.00010 0.00046 -0.00876 -0.00829 -0.19733 Item Value Threshold Converged? Maximum Force 0.000523 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.007244 0.001800 NO RMS Displacement 0.002556 0.001200 NO Predicted change in Energy=-7.175622D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105817 -1.423577 -0.092216 2 6 0 -1.203975 -0.736717 0.223595 3 6 0 -1.203976 0.736717 -0.223595 4 6 0 0.105817 1.423577 0.092216 5 6 0 1.252521 0.724013 0.117034 6 6 0 1.252521 -0.724013 -0.117035 7 1 0 0.109802 -2.502380 -0.232538 8 1 0 -2.044794 -1.267057 -0.238570 9 1 0 -1.372438 0.791673 -1.312687 10 1 0 0.109802 2.502380 0.232538 11 1 0 2.202852 1.223148 0.293011 12 1 0 2.202852 -1.223148 -0.293011 13 1 0 -2.044794 1.267056 0.238570 14 1 0 -1.372438 -0.791674 1.312687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512306 0.000000 3 C 2.529760 1.539801 0.000000 4 C 2.853121 2.529760 1.512306 0.000000 5 C 2.443534 2.859976 2.480033 1.343480 0.000000 6 C 1.343480 2.480033 2.859976 2.443534 1.466821 7 H 1.087898 2.247584 3.495403 3.939368 3.440584 8 H 2.161260 1.096281 2.173088 3.460355 3.868217 9 H 2.929526 2.173596 1.103413 2.135016 2.989832 10 H 3.939368 3.495403 2.247584 1.087898 2.117012 11 H 3.398693 3.930949 3.479938 2.116140 1.087765 12 H 2.116140 3.479938 3.930950 3.398693 2.205153 13 H 3.460355 2.173088 1.096281 2.161260 3.343943 14 H 2.135016 1.103413 2.173596 2.929526 3.258420 6 7 8 9 10 6 C 0.000000 7 H 2.117012 0.000000 8 H 3.343943 2.483615 0.000000 9 H 3.258420 3.770218 2.417469 0.000000 10 H 3.440584 5.026323 4.367251 2.740670 0.000000 11 H 2.205153 4.305418 4.952393 3.942986 2.453763 12 H 1.087765 2.453763 4.248222 4.228705 4.305418 13 H 3.868217 4.367251 2.578642 1.756260 2.483615 14 H 2.989832 2.740670 1.756260 3.065873 3.770218 11 12 13 14 11 H 0.000000 12 H 2.515509 0.000000 13 H 4.248222 4.952393 0.000000 14 H 4.228705 3.942986 2.417470 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 -0.113926 1.425104 -0.064444 2 6 0 1.195866 0.732218 0.237916 3 6 0 1.195866 -0.732218 -0.237916 4 6 0 -0.113926 -1.425104 0.064444 5 6 0 -1.260630 -0.726157 0.102896 6 6 0 -1.260630 0.726157 -0.102896 7 1 0 -0.117911 2.506438 -0.183706 8 1 0 2.036685 1.271467 -0.213822 9 1 0 1.364329 -0.765930 -1.327872 10 1 0 -0.117911 -2.506438 0.183706 11 1 0 -2.210961 -1.228629 0.269108 12 1 0 -2.210961 1.228628 -0.269108 13 1 0 2.036685 -1.271467 0.213822 14 1 0 1.364329 0.765930 1.327872 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546055 5.0394552 2.6722170 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5392764048 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\cyclohexadiene\cyclohexadiene_repeat_again_b3lyp_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000161 0.000000 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.418910102 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000188040 0.000105359 0.000034739 2 6 0.000105204 0.000003284 -0.000039273 3 6 0.000105210 -0.000003295 0.000039276 4 6 0.000188039 -0.000105355 -0.000034732 5 6 -0.000162336 0.000291192 0.000132828 6 6 -0.000162336 -0.000291193 -0.000132825 7 1 -0.000148790 0.000002980 0.000011219 8 1 -0.000018178 -0.000077259 -0.000017239 9 1 -0.000015802 0.000015077 -0.000133025 10 1 -0.000148790 -0.000002981 -0.000011221 11 1 0.000051857 -0.000111023 0.000009776 12 1 0.000051856 0.000111024 -0.000009779 13 1 -0.000018178 0.000077262 0.000017237 14 1 -0.000015797 -0.000015073 0.000133020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291193 RMS 0.000109377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151324 RMS 0.000064178 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.17D-05 DEPred=-7.18D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 1.3486D+00 7.2403D-02 Trust test= 1.63D+00 RLast= 2.41D-02 DXMaxT set to 8.02D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.01277 0.01330 0.01633 0.01980 Eigenvalues --- 0.02213 0.02345 0.03810 0.04207 0.05462 Eigenvalues --- 0.06006 0.09206 0.09330 0.09686 0.12029 Eigenvalues --- 0.12767 0.15956 0.15980 0.15998 0.20519 Eigenvalues --- 0.20956 0.21999 0.28087 0.30978 0.31631 Eigenvalues --- 0.32386 0.32413 0.32890 0.33341 0.35140 Eigenvalues --- 0.35141 0.35177 0.35215 0.37293 0.53658 Eigenvalues --- 0.56023 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.23983943D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13377 0.02084 -0.33302 0.17840 Iteration 1 RMS(Cart)= 0.00224910 RMS(Int)= 0.00002031 Iteration 2 RMS(Cart)= 0.00000296 RMS(Int)= 0.00002017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R2 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R3 2.05583 0.00000 0.00003 -0.00007 -0.00003 2.05579 R4 2.90980 0.00005 0.00008 -0.00020 -0.00010 2.90971 R5 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07185 R6 2.08515 0.00013 0.00077 -0.00023 0.00054 2.08569 R7 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R8 2.08515 0.00013 0.00077 -0.00023 0.00054 2.08569 R9 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07185 R10 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R11 2.05583 0.00000 0.00003 -0.00007 -0.00003 2.05579 R12 2.77189 0.00014 0.00015 0.00036 0.00049 2.77238 R13 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R14 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 A1 2.10203 0.00000 -0.00041 0.00000 -0.00037 2.10166 A2 2.07201 -0.00015 -0.00080 -0.00015 -0.00098 2.07104 A3 2.10697 0.00015 0.00131 0.00015 0.00144 2.10840 A4 1.95407 -0.00001 -0.00042 -0.00036 -0.00069 1.95338 A5 1.93533 -0.00005 -0.00014 -0.00021 -0.00039 1.93495 A6 1.89202 0.00001 0.00017 0.00029 0.00044 1.89246 A7 1.91822 0.00003 0.00074 -0.00018 0.00053 1.91875 A8 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A9 1.84929 -0.00001 0.00012 -0.00001 0.00012 1.84942 A10 1.95407 -0.00001 -0.00042 -0.00036 -0.00069 1.95338 A11 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A12 1.91822 0.00003 0.00074 -0.00018 0.00053 1.91875 A13 1.89202 0.00001 0.00017 0.00029 0.00044 1.89246 A14 1.93533 -0.00005 -0.00014 -0.00021 -0.00039 1.93495 A15 1.84930 -0.00001 0.00012 -0.00001 0.00012 1.84942 A16 2.10203 0.00000 -0.00041 0.00000 -0.00037 2.10166 A17 2.07201 -0.00015 -0.00080 -0.00015 -0.00098 2.07104 A18 2.10697 0.00015 0.00131 0.00015 0.00144 2.10840 A19 2.10725 -0.00001 -0.00018 -0.00014 -0.00032 2.10693 A20 2.10569 0.00013 0.00085 0.00041 0.00126 2.10695 A21 2.07008 -0.00012 -0.00069 -0.00027 -0.00095 2.06913 A22 2.10725 -0.00001 -0.00018 -0.00014 -0.00032 2.10693 A23 2.10569 0.00013 0.00085 0.00041 0.00126 2.10695 A24 2.07008 -0.00012 -0.00069 -0.00027 -0.00095 2.06913 D1 0.52215 0.00001 0.00090 0.00100 0.00191 0.52406 D2 2.67147 0.00002 0.00144 0.00036 0.00181 2.67329 D3 -1.58856 -0.00001 0.00162 0.00039 0.00201 -1.58656 D4 -2.68979 0.00002 0.00244 0.00107 0.00352 -2.68627 D5 -0.54046 0.00003 0.00298 0.00042 0.00342 -0.53704 D6 1.48269 0.00000 0.00316 0.00046 0.00361 1.48630 D7 -0.03555 0.00003 0.00171 0.00005 0.00175 -0.03379 D8 3.08615 0.00000 0.00081 0.00027 0.00108 3.08723 D9 -3.10538 0.00003 0.00022 0.00000 0.00021 -3.10516 D10 0.01632 0.00000 -0.00068 0.00021 -0.00046 0.01586 D11 -0.73157 -0.00005 -0.00233 -0.00139 -0.00372 -0.73529 D12 1.36772 -0.00003 -0.00268 -0.00091 -0.00359 1.36413 D13 -2.89054 -0.00001 -0.00239 -0.00073 -0.00312 -2.89366 D14 -2.89054 -0.00001 -0.00239 -0.00073 -0.00312 -2.89366 D15 -0.79124 0.00001 -0.00274 -0.00025 -0.00299 -0.79423 D16 1.23368 0.00003 -0.00244 -0.00007 -0.00252 1.23116 D17 1.36772 -0.00003 -0.00268 -0.00091 -0.00359 1.36413 D18 -2.81617 -0.00001 -0.00304 -0.00043 -0.00346 -2.81963 D19 -0.79124 0.00001 -0.00274 -0.00025 -0.00299 -0.79423 D20 0.52215 0.00001 0.00090 0.00100 0.00191 0.52406 D21 -2.68979 0.00002 0.00244 0.00107 0.00352 -2.68627 D22 -1.58856 -0.00001 0.00162 0.00039 0.00201 -1.58656 D23 1.48269 0.00000 0.00316 0.00046 0.00361 1.48630 D24 2.67147 0.00002 0.00144 0.00036 0.00181 2.67329 D25 -0.54046 0.00003 0.00298 0.00042 0.00342 -0.53704 D26 -0.03555 0.00003 0.00171 0.00005 0.00175 -0.03379 D27 3.08615 0.00000 0.00081 0.00027 0.00108 3.08723 D28 -3.10538 0.00003 0.00022 0.00000 0.00021 -3.10516 D29 0.01632 0.00000 -0.00068 0.00021 -0.00046 0.01586 D30 -0.23633 -0.00007 -0.00320 -0.00063 -0.00384 -0.24017 D31 2.92476 -0.00004 -0.00235 -0.00085 -0.00320 2.92156 D32 2.92476 -0.00004 -0.00235 -0.00085 -0.00320 2.92156 D33 -0.19733 -0.00001 -0.00150 -0.00107 -0.00257 -0.19990 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006509 0.001800 NO RMS Displacement 0.002250 0.001200 NO Predicted change in Energy=-1.713400D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105622 -1.423477 -0.092464 2 6 0 -1.203489 -0.736302 0.224872 3 6 0 -1.203489 0.736301 -0.224873 4 6 0 0.105622 1.423477 0.092464 5 6 0 1.252171 0.723936 0.118317 6 6 0 1.252171 -0.723936 -0.118317 7 1 0 0.107798 -2.502072 -0.234278 8 1 0 -2.044967 -1.267668 -0.235126 9 1 0 -1.370219 0.789329 -1.314618 10 1 0 0.107797 2.502071 0.234278 11 1 0 2.202869 1.221657 0.296269 12 1 0 2.202869 -1.221657 -0.296270 13 1 0 -2.044967 1.267667 0.235126 14 1 0 -1.370219 -0.789329 1.314618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512179 0.000000 3 C 2.529021 1.539750 0.000000 4 C 2.852954 2.529021 1.512179 0.000000 5 C 2.443437 2.859005 2.479556 1.343354 0.000000 6 C 1.343354 2.479556 2.859005 2.443437 1.467083 7 H 1.087880 2.246828 3.493797 3.939124 3.441081 8 H 2.160940 1.096373 2.173496 3.460435 3.868143 9 H 2.927162 2.173793 1.103701 2.135446 2.989065 10 H 3.939124 3.493797 2.246828 1.087880 2.117735 11 H 3.397983 3.929627 3.480004 2.116769 1.087759 12 H 2.116769 3.480004 3.929627 3.397983 2.204777 13 H 3.460435 2.173496 1.096373 2.160941 3.343712 14 H 2.135446 1.103701 2.173793 2.927162 3.255462 6 7 8 9 10 6 C 0.000000 7 H 2.117735 0.000000 8 H 3.343712 2.481562 0.000000 9 H 3.255462 3.766296 2.419054 0.000000 10 H 3.441081 5.026032 4.366425 2.741733 0.000000 11 H 2.204777 4.305457 4.952093 3.943199 2.456141 12 H 1.087759 2.456141 4.248525 4.224696 4.305457 13 H 3.868143 4.366425 2.578577 1.756644 2.481562 14 H 2.989065 2.741733 1.756644 3.066764 3.766296 11 12 13 14 11 H 0.000000 12 H 2.514137 0.000000 13 H 4.248525 4.952093 0.000000 14 H 4.224696 3.943199 2.419054 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 -0.113745 1.425029 -0.064251 2 6 0 1.195366 0.731703 0.239413 3 6 0 1.195366 -0.731703 -0.239413 4 6 0 -0.113745 -1.425029 0.064251 5 6 0 -1.260293 -0.726138 0.103955 6 6 0 -1.260293 0.726138 -0.103955 7 1 0 -0.115920 2.506221 -0.184673 8 1 0 2.036845 1.272076 -0.209970 9 1 0 1.362096 -0.763135 -1.329994 10 1 0 -0.115921 -2.506221 0.184673 11 1 0 -2.210991 -1.227285 0.272014 12 1 0 -2.210991 1.227286 -0.272014 13 1 0 2.036845 -1.272076 0.209970 14 1 0 1.362097 0.763135 1.329994 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548314 5.0408596 2.6736296 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5574968939 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\cyclohexadiene\cyclohexadiene_repeat_again_b3lyp_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000134 0.000000 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911807 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053394 -0.000003511 -0.000023701 2 6 -0.000044673 0.000043649 0.000053489 3 6 -0.000044673 -0.000043647 -0.000053490 4 6 0.000053393 0.000003509 0.000023701 5 6 -0.000030033 0.000092056 0.000009858 6 6 -0.000030034 -0.000092056 -0.000009858 7 1 -0.000000055 -0.000007506 0.000005774 8 1 0.000006949 -0.000006444 0.000005852 9 1 0.000010308 -0.000001078 0.000033881 10 1 -0.000000055 0.000007506 -0.000005774 11 1 0.000004112 -0.000007456 0.000002064 12 1 0.000004113 0.000007456 -0.000002063 13 1 0.000006949 0.000006443 -0.000005852 14 1 0.000010307 0.000001078 -0.000033880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092056 RMS 0.000031778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070745 RMS 0.000013987 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.71D-06 DEPred=-1.71D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 1.3486D+00 4.8105D-02 Trust test= 9.95D-01 RLast= 1.60D-02 DXMaxT set to 8.02D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01277 0.01335 0.01634 0.01975 Eigenvalues --- 0.02229 0.02345 0.03814 0.04227 0.05462 Eigenvalues --- 0.05997 0.09008 0.09324 0.09588 0.12025 Eigenvalues --- 0.12285 0.15958 0.15989 0.15998 0.20508 Eigenvalues --- 0.20943 0.21999 0.28069 0.30975 0.31663 Eigenvalues --- 0.32386 0.32890 0.32984 0.33236 0.35139 Eigenvalues --- 0.35140 0.35177 0.35216 0.38142 0.53654 Eigenvalues --- 0.55704 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.66147719D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25364 -0.28504 0.01615 0.05075 -0.03550 Iteration 1 RMS(Cart)= 0.00077061 RMS(Int)= 0.00000651 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R2 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R3 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R4 2.90971 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R5 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R6 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R7 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R8 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R9 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R10 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R11 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R12 2.77238 0.00007 0.00003 0.00019 0.00022 2.77261 R13 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R14 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 A1 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A2 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A3 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A4 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A5 1.93495 -0.00001 0.00003 -0.00004 0.00001 1.93495 A6 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A7 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A8 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A9 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A10 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A11 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A12 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A13 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A14 1.93495 -0.00001 0.00003 -0.00004 0.00001 1.93495 A15 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A16 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A17 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A18 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A19 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A20 2.10695 0.00001 0.00009 0.00003 0.00012 2.10707 A21 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A22 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A23 2.10695 0.00001 0.00009 0.00003 0.00012 2.10707 A24 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 D1 0.52406 0.00000 0.00096 0.00007 0.00103 0.52509 D2 2.67329 0.00001 0.00083 0.00023 0.00105 2.67434 D3 -1.58656 0.00000 0.00100 0.00020 0.00120 -1.58536 D4 -2.68627 0.00000 0.00102 -0.00007 0.00095 -2.68532 D5 -0.53704 0.00000 0.00089 0.00008 0.00097 -0.53607 D6 1.48630 0.00000 0.00106 0.00005 0.00112 1.48742 D7 -0.03379 0.00000 0.00009 -0.00005 0.00004 -0.03376 D8 3.08723 0.00000 0.00006 0.00001 0.00006 3.08729 D9 -3.10516 0.00001 0.00002 0.00010 0.00012 -3.10504 D10 0.01586 0.00000 -0.00001 0.00015 0.00015 0.01600 D11 -0.73529 -0.00001 -0.00143 -0.00011 -0.00153 -0.73682 D12 1.36413 -0.00001 -0.00148 -0.00019 -0.00167 1.36247 D13 -2.89366 0.00000 -0.00130 -0.00017 -0.00146 -2.89512 D14 -2.89366 0.00000 -0.00130 -0.00017 -0.00146 -2.89512 D15 -0.79423 0.00000 -0.00135 -0.00025 -0.00160 -0.79583 D16 1.23116 0.00000 -0.00117 -0.00023 -0.00139 1.22977 D17 1.36413 -0.00001 -0.00148 -0.00019 -0.00167 1.36247 D18 -2.81963 0.00000 -0.00152 -0.00027 -0.00180 -2.82143 D19 -0.79423 0.00000 -0.00135 -0.00025 -0.00160 -0.79583 D20 0.52406 0.00000 0.00096 0.00007 0.00103 0.52509 D21 -2.68627 0.00000 0.00102 -0.00007 0.00095 -2.68532 D22 -1.58656 0.00000 0.00100 0.00020 0.00120 -1.58536 D23 1.48630 0.00000 0.00106 0.00005 0.00112 1.48742 D24 2.67329 0.00001 0.00083 0.00023 0.00105 2.67434 D25 -0.53704 0.00000 0.00089 0.00008 0.00097 -0.53607 D26 -0.03379 0.00000 0.00009 -0.00005 0.00004 -0.03376 D27 3.08723 0.00000 0.00006 0.00001 0.00006 3.08729 D28 -3.10516 0.00001 0.00002 0.00010 0.00012 -3.10504 D29 0.01586 0.00000 -0.00001 0.00015 0.00015 0.01600 D30 -0.24017 0.00000 -0.00067 0.00005 -0.00062 -0.24079 D31 2.92156 0.00000 -0.00064 -0.00001 -0.00065 2.92091 D32 2.92156 0.00000 -0.00064 -0.00001 -0.00065 2.92091 D33 -0.19990 0.00000 -0.00061 -0.00007 -0.00068 -0.20058 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002580 0.001800 NO RMS Displacement 0.000771 0.001200 YES Predicted change in Energy=-5.082080D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105488 -1.423474 -0.092786 2 6 0 -1.203441 -0.736131 0.225288 3 6 0 -1.203441 0.736131 -0.225288 4 6 0 0.105488 1.423474 0.092785 5 6 0 1.252019 0.723938 0.118672 6 6 0 1.252019 -0.723938 -0.118672 7 1 0 0.107523 -2.502025 -0.234987 8 1 0 -2.045284 -1.267736 -0.233760 9 1 0 -1.369240 0.788458 -1.315156 10 1 0 0.107522 2.502025 0.234987 11 1 0 2.202719 1.221461 0.297172 12 1 0 2.202719 -1.221461 -0.297173 13 1 0 -2.045285 1.267735 0.233760 14 1 0 -1.369240 -0.788459 1.315156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512252 0.000000 3 C 2.528783 1.539666 0.000000 4 C 2.852989 2.528783 1.512252 0.000000 5 C 2.443486 2.858750 2.479464 1.343337 0.000000 6 C 1.343337 2.479464 2.858750 2.443486 1.467200 7 H 1.087887 2.246967 3.493476 3.939160 3.441189 8 H 2.161007 1.096371 2.173534 3.460500 3.868227 9 H 2.926031 2.173667 1.103649 2.135502 2.988482 10 H 3.939160 3.493476 2.246967 1.087887 2.117781 11 H 3.397959 3.929283 3.480006 2.116828 1.087760 12 H 2.116828 3.480006 3.929283 3.397959 2.204843 13 H 3.460500 2.173534 1.096371 2.161007 3.343826 14 H 2.135502 1.103649 2.173667 2.926031 3.254215 6 7 8 9 10 6 C 0.000000 7 H 2.117781 0.000000 8 H 3.343826 2.481542 0.000000 9 H 3.254215 3.764954 2.419584 0.000000 10 H 3.441189 5.026072 4.366394 2.742277 0.000000 11 H 2.204843 4.305507 4.952123 3.942840 2.456331 12 H 1.087760 2.456331 4.248729 4.223146 4.305507 13 H 3.868227 4.366394 2.578214 1.756669 2.481542 14 H 2.988482 2.742277 1.756669 3.066791 3.764954 11 12 13 14 11 H 0.000000 12 H 2.514182 0.000000 13 H 4.248729 4.952123 0.000000 14 H 4.223146 3.942840 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 -0.113665 1.425044 -0.064320 2 6 0 1.195265 0.731482 0.239953 3 6 0 1.195265 -0.731482 -0.239953 4 6 0 -0.113665 -1.425044 0.064320 5 6 0 -1.260196 -0.726165 0.104181 6 6 0 -1.260196 0.726165 -0.104181 7 1 0 -0.115699 2.506222 -0.184940 8 1 0 2.037108 1.272154 -0.208379 9 1 0 1.361064 -0.762019 -1.330650 10 1 0 -0.115699 -2.506222 0.184940 11 1 0 -2.210896 -1.227156 0.272703 12 1 0 -2.210896 1.227156 -0.272703 13 1 0 2.037108 -1.272154 0.208379 14 1 0 1.361064 0.762019 1.330650 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547709 5.0411551 2.6739984 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609309524 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: "H:\3rd Year\Computational_Transition_States\Exercise 2\cyclohexadiene\cyclohexadiene_repeat_again_b3lyp_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000058 0.000000 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911872 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016701 -0.000000041 0.000000790 2 6 -0.000018405 0.000010531 0.000007245 3 6 -0.000018405 -0.000010531 -0.000007246 4 6 0.000016701 0.000000040 -0.000000790 5 6 -0.000007800 0.000016682 0.000001034 6 6 -0.000007800 -0.000016681 -0.000001034 7 1 0.000001318 0.000000251 0.000003150 8 1 0.000005551 0.000000654 0.000001010 9 1 0.000001348 0.000002012 0.000004219 10 1 0.000001318 -0.000000251 -0.000003151 11 1 0.000001287 -0.000002001 -0.000001829 12 1 0.000001287 0.000002001 0.000001829 13 1 0.000005551 -0.000000654 -0.000001010 14 1 0.000001349 -0.000002012 -0.000004219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018405 RMS 0.000007555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012451 RMS 0.000003238 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -6.51D-08 DEPred=-5.08D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.18D-03 DXMaxT set to 8.02D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01278 0.01333 0.01634 0.01963 Eigenvalues --- 0.02259 0.02346 0.03815 0.04204 0.05462 Eigenvalues --- 0.06012 0.08897 0.09322 0.09414 0.12022 Eigenvalues --- 0.12087 0.15940 0.15958 0.15998 0.20503 Eigenvalues --- 0.20979 0.21999 0.28058 0.30975 0.31384 Eigenvalues --- 0.32332 0.32386 0.32890 0.33385 0.35033 Eigenvalues --- 0.35140 0.35161 0.35177 0.35451 0.53653 Eigenvalues --- 0.54557 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07431 -0.08681 0.00889 -0.00359 0.00721 Iteration 1 RMS(Cart)= 0.00021136 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R2 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R3 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R4 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R5 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R6 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R7 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R8 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R9 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R10 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R11 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R12 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R13 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R14 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 A1 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A2 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A3 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A4 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A5 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A6 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A7 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A8 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A9 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A10 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A11 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A12 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A13 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A14 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A15 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A16 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A17 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A18 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A19 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A20 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A21 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A22 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A23 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A24 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 D1 0.52509 0.00000 -0.00025 -0.00002 -0.00027 0.52483 D2 2.67434 0.00000 -0.00026 -0.00002 -0.00028 2.67406 D3 -1.58536 0.00000 -0.00033 -0.00002 -0.00035 -1.58570 D4 -2.68532 0.00000 -0.00029 0.00003 -0.00027 -2.68558 D5 -0.53607 0.00000 -0.00030 0.00002 -0.00028 -0.53635 D6 1.48742 0.00000 -0.00037 0.00002 -0.00035 1.48707 D7 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D8 3.08729 0.00000 -0.00001 0.00001 0.00001 3.08730 D9 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 D10 0.01600 0.00000 0.00004 -0.00003 0.00001 0.01601 D11 -0.73682 0.00000 0.00037 0.00002 0.00040 -0.73643 D12 1.36247 0.00000 0.00043 0.00000 0.00043 1.36290 D13 -2.89512 0.00000 0.00039 0.00004 0.00043 -2.89469 D14 -2.89512 0.00000 0.00039 0.00004 0.00043 -2.89469 D15 -0.79583 0.00000 0.00045 0.00001 0.00046 -0.79536 D16 1.22977 0.00000 0.00041 0.00005 0.00046 1.23023 D17 1.36247 0.00000 0.00043 0.00000 0.00043 1.36290 D18 -2.82143 0.00000 0.00049 -0.00003 0.00046 -2.82096 D19 -0.79583 0.00000 0.00045 0.00001 0.00046 -0.79536 D20 0.52509 0.00000 -0.00025 -0.00002 -0.00027 0.52483 D21 -2.68532 0.00000 -0.00029 0.00003 -0.00027 -2.68558 D22 -1.58536 0.00000 -0.00033 -0.00002 -0.00035 -1.58570 D23 1.48742 0.00000 -0.00037 0.00002 -0.00035 1.48707 D24 2.67434 0.00000 -0.00026 -0.00002 -0.00028 2.67406 D25 -0.53607 0.00000 -0.00030 0.00002 -0.00028 -0.53635 D26 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D27 3.08729 0.00000 -0.00001 0.00001 0.00001 3.08730 D28 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 D29 0.01600 0.00000 0.00004 -0.00003 0.00001 0.01601 D30 -0.24079 0.00000 0.00017 -0.00002 0.00015 -0.24064 D31 2.92091 0.00000 0.00016 -0.00001 0.00014 2.92105 D32 2.92091 0.00000 0.00016 -0.00001 0.00014 2.92105 D33 -0.20058 0.00000 0.00015 -0.00001 0.00014 -0.20044 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000697 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-3.748715D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5397 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0964 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1036 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1036 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3433 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0879 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4672 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4049 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.6676 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.8079 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.9048 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.8645 -DE/DX = 0.0 ! ! A6 A(1,2,14) 108.4323 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.9451 -DE/DX = 0.0 ! ! A8 A(3,2,14) 109.5317 -DE/DX = 0.0 ! ! A9 A(8,2,14) 105.9697 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9048 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.5317 -DE/DX = 0.0 ! ! A12 A(2,3,13) 109.9451 -DE/DX = 0.0 ! ! A13 A(4,3,9) 108.4323 -DE/DX = 0.0 ! ! A14 A(4,3,13) 110.8645 -DE/DX = 0.0 ! ! A15 A(9,3,13) 105.9697 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.4049 -DE/DX = 0.0 ! ! A17 A(3,4,10) 118.6676 -DE/DX = 0.0 ! ! A18 A(5,4,10) 120.8079 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7151 -DE/DX = 0.0 ! ! A20 A(4,5,11) 120.7261 -DE/DX = 0.0 ! ! A21 A(6,5,11) 118.5487 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.7151 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.7261 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.5487 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 30.0856 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 153.2282 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -90.8344 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -153.8574 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -30.7148 -DE/DX = 0.0 ! ! D6 D(7,1,2,14) 85.2226 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.9342 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 176.8888 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -177.9059 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.917 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -42.2169 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 78.0636 -DE/DX = 0.0 ! ! D13 D(1,2,3,13) -165.8781 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -165.8781 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -45.5976 -DE/DX = 0.0 ! ! D16 D(8,2,3,13) 70.4606 -DE/DX = 0.0 ! ! D17 D(14,2,3,4) 78.0636 -DE/DX = 0.0 ! ! D18 D(14,2,3,9) -161.6558 -DE/DX = 0.0 ! ! D19 D(14,2,3,13) -45.5976 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 30.0856 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -153.8574 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) -90.8344 -DE/DX = 0.0 ! ! D23 D(9,3,4,10) 85.2226 -DE/DX = 0.0 ! ! D24 D(13,3,4,5) 153.2282 -DE/DX = 0.0 ! ! D25 D(13,3,4,10) -30.7148 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -1.9342 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 176.8888 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -177.9059 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) 0.917 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -13.7962 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) 167.3557 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 167.3557 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -11.4924 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105488 -1.423474 -0.092786 2 6 0 -1.203441 -0.736131 0.225288 3 6 0 -1.203441 0.736131 -0.225288 4 6 0 0.105488 1.423474 0.092785 5 6 0 1.252019 0.723938 0.118672 6 6 0 1.252019 -0.723938 -0.118672 7 1 0 0.107523 -2.502025 -0.234987 8 1 0 -2.045284 -1.267736 -0.233760 9 1 0 -1.369240 0.788458 -1.315156 10 1 0 0.107522 2.502025 0.234987 11 1 0 2.202719 1.221461 0.297172 12 1 0 2.202719 -1.221461 -0.297173 13 1 0 -2.045285 1.267735 0.233760 14 1 0 -1.369240 -0.788459 1.315156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512252 0.000000 3 C 2.528783 1.539666 0.000000 4 C 2.852989 2.528783 1.512252 0.000000 5 C 2.443486 2.858750 2.479464 1.343337 0.000000 6 C 1.343337 2.479464 2.858750 2.443486 1.467200 7 H 1.087887 2.246967 3.493476 3.939160 3.441189 8 H 2.161007 1.096371 2.173534 3.460500 3.868227 9 H 2.926031 2.173667 1.103649 2.135502 2.988482 10 H 3.939160 3.493476 2.246967 1.087887 2.117781 11 H 3.397959 3.929283 3.480006 2.116828 1.087760 12 H 2.116828 3.480006 3.929283 3.397959 2.204843 13 H 3.460500 2.173534 1.096371 2.161007 3.343826 14 H 2.135502 1.103649 2.173667 2.926031 3.254215 6 7 8 9 10 6 C 0.000000 7 H 2.117781 0.000000 8 H 3.343826 2.481542 0.000000 9 H 3.254215 3.764954 2.419584 0.000000 10 H 3.441189 5.026072 4.366394 2.742277 0.000000 11 H 2.204843 4.305507 4.952123 3.942840 2.456331 12 H 1.087760 2.456331 4.248729 4.223146 4.305507 13 H 3.868227 4.366394 2.578214 1.756669 2.481542 14 H 2.988482 2.742277 1.756669 3.066791 3.764954 11 12 13 14 11 H 0.000000 12 H 2.514182 0.000000 13 H 4.248729 4.952123 0.000000 14 H 4.223146 3.942840 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 -0.113665 1.425044 -0.064320 2 6 0 1.195265 0.731482 0.239953 3 6 0 1.195265 -0.731482 -0.239953 4 6 0 -0.113665 -1.425044 0.064320 5 6 0 -1.260196 -0.726165 0.104181 6 6 0 -1.260196 0.726165 -0.104181 7 1 0 -0.115699 2.506222 -0.184940 8 1 0 2.037108 1.272154 -0.208379 9 1 0 1.361064 -0.762019 -1.330650 10 1 0 -0.115699 -2.506222 0.184940 11 1 0 -2.210896 -1.227156 0.272703 12 1 0 -2.210896 1.227156 -0.272703 13 1 0 2.037108 -1.272154 0.208379 14 1 0 1.361064 0.762019 1.330650 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547709 5.0411551 2.6739984 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08742 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 0.48784 0.53098 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25075 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 0.02271 0.02480 0.69232 -0.69415 -0.11409 2 2S 0.00084 0.00113 0.03444 -0.03453 -0.00615 3 2PX -0.00013 -0.00007 0.00007 -0.00010 0.00020 4 2PY 0.00013 -0.00001 -0.00011 0.00011 0.00021 5 2PZ -0.00001 -0.00003 0.00002 -0.00005 -0.00002 6 3S 0.00313 0.00423 -0.01049 0.01073 0.00523 7 3PX 0.00192 0.00161 0.00001 0.00002 -0.00117 8 3PY -0.00130 -0.00170 0.00188 -0.00162 -0.00154 9 3PZ 0.00036 0.00042 -0.00038 0.00025 0.00013 10 4XX -0.00050 -0.00047 -0.00638 0.00647 0.00087 11 4YY -0.00030 -0.00034 -0.00646 0.00648 0.00094 12 4ZZ -0.00041 -0.00031 -0.00665 0.00665 0.00096 13 4XY 0.00007 0.00012 0.00011 -0.00008 -0.00001 14 4XZ -0.00003 -0.00006 0.00001 -0.00003 -0.00002 15 4YZ 0.00005 -0.00004 -0.00001 0.00002 -0.00001 16 2 C 1S 0.70174 0.70184 -0.02280 0.02493 0.00257 17 2S 0.03531 0.03572 -0.00137 0.00125 0.00008 18 2PX -0.00008 -0.00004 0.00019 -0.00010 0.00006 19 2PY 0.00001 -0.00005 0.00006 0.00013 -0.00001 20 2PZ 0.00004 -0.00003 0.00000 -0.00012 -0.00002 21 3S -0.01091 -0.01836 0.00280 -0.00302 -0.00067 22 3PX 0.00104 0.00116 -0.00164 0.00116 0.00021 23 3PY -0.00112 0.00207 0.00003 -0.00056 -0.00004 24 3PZ -0.00020 0.00101 0.00014 0.00065 0.00015 25 4XX -0.00642 -0.00622 -0.00002 -0.00001 0.00004 26 4YY -0.00661 -0.00608 0.00003 -0.00005 0.00001 27 4ZZ -0.00634 -0.00616 0.00013 -0.00021 -0.00004 28 4XY 0.00006 0.00002 0.00014 -0.00010 -0.00004 29 4XZ -0.00003 -0.00006 -0.00006 0.00004 0.00003 30 4YZ -0.00012 0.00003 0.00006 -0.00002 -0.00002 31 3 C 1S 0.70173 -0.70184 -0.02280 -0.02493 0.00257 32 2S 0.03531 -0.03572 -0.00137 -0.00125 0.00008 33 2PX -0.00008 0.00004 0.00019 0.00010 0.00006 34 2PY -0.00001 -0.00005 -0.00006 0.00013 0.00001 35 2PZ -0.00004 -0.00003 0.00000 -0.00012 0.00002 36 3S -0.01091 0.01836 0.00280 0.00302 -0.00067 37 3PX 0.00104 -0.00116 -0.00164 -0.00116 0.00021 38 3PY 0.00112 0.00207 -0.00003 -0.00056 0.00004 39 3PZ 0.00020 0.00101 -0.00014 0.00065 -0.00015 40 4XX -0.00642 0.00622 -0.00002 0.00001 0.00004 41 4YY -0.00661 0.00608 0.00003 0.00005 0.00001 42 4ZZ -0.00634 0.00616 0.00013 0.00021 -0.00004 43 4XY -0.00006 0.00002 -0.00014 -0.00010 0.00004 44 4XZ 0.00003 -0.00006 0.00006 0.00004 -0.00003 45 4YZ -0.00012 -0.00003 0.00006 0.00002 -0.00002 46 4 C 1S 0.02271 -0.02480 0.69232 0.69415 -0.11409 47 2S 0.00084 -0.00113 0.03444 0.03453 -0.00615 48 2PX -0.00013 0.00007 0.00007 0.00010 0.00020 49 2PY -0.00013 -0.00001 0.00011 0.00011 -0.00021 50 2PZ 0.00001 -0.00003 -0.00002 -0.00005 0.00002 51 3S 0.00313 -0.00423 -0.01049 -0.01073 0.00523 52 3PX 0.00192 -0.00161 0.00001 -0.00002 -0.00117 53 3PY 0.00130 -0.00170 -0.00188 -0.00162 0.00154 54 3PZ -0.00036 0.00042 0.00038 0.00025 -0.00013 55 4XX -0.00050 0.00047 -0.00638 -0.00647 0.00087 56 4YY -0.00030 0.00034 -0.00646 -0.00648 0.00094 57 4ZZ -0.00041 0.00031 -0.00665 -0.00665 0.00096 58 4XY -0.00007 0.00012 -0.00011 -0.00008 0.00001 59 4XZ 0.00003 -0.00006 -0.00001 -0.00003 0.00002 60 4YZ 0.00005 0.00004 -0.00001 -0.00002 -0.00001 61 5 C 1S 0.00112 -0.00184 0.11374 0.10151 0.69262 62 2S -0.00011 -0.00020 0.00516 0.00470 0.03442 63 2PX -0.00011 -0.00001 -0.00022 -0.00023 0.00009 64 2PY -0.00001 -0.00005 0.00003 0.00019 -0.00008 65 2PZ 0.00000 -0.00005 0.00003 0.00000 0.00000 66 3S 0.00037 0.00226 0.00254 0.00299 -0.00823 67 3PX 0.00016 0.00101 0.00165 0.00203 -0.00130 68 3PY -0.00034 0.00138 -0.00028 -0.00033 0.00074 69 3PZ 0.00002 -0.00014 -0.00023 -0.00018 0.00014 70 4XX 0.00000 -0.00005 -0.00123 -0.00114 -0.00652 71 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 72 4ZZ -0.00011 -0.00004 -0.00124 -0.00107 -0.00677 73 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 74 4XZ -0.00001 0.00003 0.00000 -0.00001 -0.00004 75 4YZ -0.00001 0.00002 0.00001 0.00001 0.00003 76 6 C 1S 0.00112 0.00184 0.11374 -0.10151 0.69262 77 2S -0.00011 0.00020 0.00516 -0.00470 0.03442 78 2PX -0.00011 0.00001 -0.00022 0.00023 0.00009 79 2PY 0.00001 -0.00005 -0.00003 0.00019 0.00008 80 2PZ 0.00000 -0.00005 -0.00003 0.00000 0.00000 81 3S 0.00037 -0.00226 0.00254 -0.00299 -0.00823 82 3PX 0.00016 -0.00101 0.00165 -0.00203 -0.00130 83 3PY 0.00034 0.00138 0.00028 -0.00033 -0.00074 84 3PZ -0.00002 -0.00014 0.00023 -0.00018 -0.00014 85 4XX 0.00000 0.00005 -0.00123 0.00114 -0.00652 86 4YY 0.00001 0.00000 -0.00129 0.00114 -0.00680 87 4ZZ -0.00011 0.00004 -0.00124 0.00107 -0.00677 88 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 89 4XZ 0.00001 0.00003 0.00000 -0.00001 0.00004 90 4YZ -0.00001 -0.00002 0.00001 -0.00001 0.00003 91 7 H 1S -0.00007 -0.00005 -0.00031 0.00028 0.00003 92 2S 0.00037 0.00020 0.00095 -0.00109 0.00008 93 8 H 1S -0.00008 0.00015 0.00000 0.00009 0.00002 94 2S 0.00174 0.00209 0.00044 0.00025 0.00012 95 9 H 1S -0.00006 -0.00022 -0.00025 -0.00008 0.00000 96 2S 0.00211 -0.00196 0.00015 0.00040 -0.00006 97 10 H 1S -0.00007 0.00005 -0.00031 -0.00028 0.00003 98 2S 0.00037 -0.00020 0.00095 0.00109 0.00008 99 11 H 1S -0.00004 0.00007 -0.00006 -0.00002 -0.00031 100 2S 0.00013 0.00033 0.00051 0.00041 0.00116 101 12 H 1S -0.00004 -0.00007 -0.00006 0.00002 -0.00031 102 2S 0.00013 -0.00033 0.00051 -0.00041 0.00116 103 13 H 1S -0.00008 -0.00015 0.00000 -0.00009 0.00002 104 2S 0.00174 -0.00209 0.00044 -0.00025 0.00012 105 14 H 1S -0.00006 0.00022 -0.00025 0.00008 0.00000 106 2S 0.00211 0.00196 0.00015 -0.00040 -0.00006 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S 0.10186 -0.09271 0.01519 -0.12679 0.01449 2 2S 0.00550 0.17663 -0.02993 0.24689 -0.02807 3 2PX -0.00015 -0.01119 0.10978 -0.02206 0.16967 4 2PY -0.00014 -0.05461 0.01063 -0.02039 0.00572 5 2PZ -0.00001 0.00629 0.01062 0.00578 0.03167 6 3S -0.00799 0.11312 -0.02379 0.19779 -0.04087 7 3PX 0.00095 0.00119 0.01982 0.00003 0.04194 8 3PY 0.00296 -0.00356 0.00227 0.00034 0.00748 9 3PZ -0.00020 0.00043 0.00185 0.00085 0.00809 10 4XX -0.00065 0.00303 0.00194 0.00255 0.00213 11 4YY -0.00076 0.00222 -0.00019 0.00092 -0.00025 12 4ZZ -0.00087 -0.00972 0.00191 -0.01192 0.00209 13 4XY 0.00005 0.00075 -0.00968 0.00131 -0.00816 14 4XZ 0.00003 0.00183 0.00154 0.00233 0.00231 15 4YZ -0.00001 -0.00156 -0.00077 -0.00205 -0.00182 16 2 C 1S -0.00186 -0.08894 -0.11096 -0.06272 -0.10245 17 2S -0.00027 0.16567 0.21507 0.12107 0.20646 18 2PX -0.00004 -0.03693 0.02490 -0.04252 0.01910 19 2PY 0.00000 -0.01987 -0.04045 0.06396 0.09801 20 2PZ 0.00001 -0.01382 -0.01052 -0.00032 0.04015 21 3S 0.00313 0.13095 0.18364 0.10490 0.20506 22 3PX -0.00096 -0.00843 0.01144 -0.00690 0.00975 23 3PY -0.00038 -0.00474 -0.00567 0.01380 0.03514 24 3PZ -0.00051 0.00131 -0.00140 0.00217 0.01682 25 4XX -0.00009 0.00171 -0.00510 0.00599 0.00011 26 4YY -0.00005 0.00109 0.00325 -0.00634 -0.01019 27 4ZZ -0.00003 -0.00287 0.00019 -0.00083 0.00339 28 4XY 0.00000 -0.00029 0.00218 -0.00385 0.00312 29 4XZ 0.00002 0.00126 -0.00145 0.00135 -0.00163 30 4YZ 0.00004 0.00109 0.00195 -0.00305 -0.00532 31 3 C 1S 0.00186 -0.08894 -0.11096 0.06272 0.10245 32 2S 0.00027 0.16567 0.21507 -0.12107 -0.20646 33 2PX 0.00004 -0.03693 0.02490 0.04252 -0.01910 34 2PY 0.00000 0.01987 0.04045 0.06396 0.09801 35 2PZ 0.00001 0.01382 0.01052 -0.00032 0.04015 36 3S -0.00313 0.13095 0.18364 -0.10490 -0.20506 37 3PX 0.00096 -0.00843 0.01144 0.00690 -0.00975 38 3PY -0.00038 0.00474 0.00567 0.01380 0.03514 39 3PZ -0.00051 -0.00131 0.00140 0.00217 0.01682 40 4XX 0.00009 0.00171 -0.00510 -0.00599 -0.00011 41 4YY 0.00005 0.00109 0.00325 0.00634 0.01019 42 4ZZ 0.00003 -0.00287 0.00019 0.00083 -0.00339 43 4XY 0.00000 0.00029 -0.00218 -0.00385 0.00312 44 4XZ 0.00002 -0.00126 0.00145 0.00135 -0.00163 45 4YZ -0.00004 0.00109 0.00195 0.00305 0.00532 46 4 C 1S -0.10186 -0.09271 0.01519 0.12679 -0.01449 47 2S -0.00550 0.17663 -0.02993 -0.24689 0.02807 48 2PX 0.00015 -0.01119 0.10978 0.02206 -0.16967 49 2PY -0.00014 0.05461 -0.01063 -0.02039 0.00572 50 2PZ -0.00001 -0.00629 -0.01062 0.00578 0.03167 51 3S 0.00799 0.11312 -0.02379 -0.19779 0.04087 52 3PX -0.00095 0.00119 0.01982 -0.00003 -0.04194 53 3PY 0.00296 0.00356 -0.00227 0.00034 0.00748 54 3PZ -0.00020 -0.00043 -0.00185 0.00085 0.00809 55 4XX 0.00065 0.00303 0.00194 -0.00255 -0.00213 56 4YY 0.00076 0.00222 -0.00019 -0.00092 0.00025 57 4ZZ 0.00087 -0.00972 0.00191 0.01192 -0.00209 58 4XY 0.00005 -0.00075 0.00968 0.00131 -0.00816 59 4XZ 0.00003 -0.00183 -0.00154 0.00233 0.00231 60 4YZ 0.00001 -0.00156 -0.00077 0.00205 0.00182 61 5 C 1S 0.69476 -0.09472 0.10589 0.07316 -0.07804 62 2S 0.03505 0.18077 -0.20690 -0.14546 0.15889 63 2PX 0.00018 0.05350 0.00091 -0.06342 0.00987 64 2PY 0.00030 0.02014 -0.03760 0.08558 -0.09619 65 2PZ -0.00005 -0.00799 0.00638 -0.00081 0.01615 66 3S -0.01718 0.11809 -0.15157 -0.09249 0.11541 67 3PX -0.00370 0.00463 0.00865 0.01138 -0.02713 68 3PY -0.00300 0.00393 -0.00713 0.02163 -0.03018 69 3PZ 0.00070 -0.00060 0.00036 -0.00231 0.00820 70 4XX -0.00623 0.00269 0.00132 -0.00646 0.00334 71 4YY -0.00607 0.00294 -0.00518 0.00708 -0.00683 72 4ZZ -0.00651 -0.01015 0.01031 0.00654 -0.00636 73 4XY -0.00015 -0.00048 -0.00095 0.00506 0.00048 74 4XZ 0.00001 -0.00140 0.00130 0.00131 -0.00073 75 4YZ -0.00008 -0.00181 0.00267 -0.00033 0.00010 76 6 C 1S -0.69476 -0.09472 0.10589 -0.07316 0.07804 77 2S -0.03505 0.18077 -0.20690 0.14546 -0.15889 78 2PX -0.00018 0.05350 0.00091 0.06342 -0.00987 79 2PY 0.00030 -0.02014 0.03760 0.08558 -0.09619 80 2PZ -0.00005 0.00799 -0.00638 -0.00081 0.01615 81 3S 0.01718 0.11809 -0.15157 0.09249 -0.11541 82 3PX 0.00370 0.00463 0.00865 -0.01138 0.02713 83 3PY -0.00300 -0.00393 0.00713 0.02163 -0.03018 84 3PZ 0.00070 0.00060 -0.00036 -0.00231 0.00820 85 4XX 0.00623 0.00269 0.00132 0.00646 -0.00334 86 4YY 0.00607 0.00294 -0.00518 -0.00708 0.00683 87 4ZZ 0.00651 -0.01015 0.01031 -0.00654 0.00636 88 4XY -0.00015 0.00048 0.00095 0.00506 0.00048 89 4XZ 0.00001 0.00140 -0.00130 0.00131 -0.00073 90 4YZ 0.00008 -0.00181 0.00267 0.00033 -0.00010 91 7 H 1S -0.00006 0.03672 -0.00650 0.07585 -0.00979 92 2S -0.00021 0.00377 -0.00150 0.01736 -0.00454 93 8 H 1S -0.00007 0.04002 0.07234 0.03993 0.09785 94 2S -0.00016 0.00579 0.01531 0.00892 0.03809 95 9 H 1S 0.00009 0.04333 0.06717 -0.03748 -0.09614 96 2S -0.00010 0.00153 0.01503 -0.00566 -0.03500 97 10 H 1S 0.00006 0.03672 -0.00650 -0.07585 0.00979 98 2S 0.00021 0.00377 -0.00150 -0.01736 0.00454 99 11 H 1S -0.00029 0.03726 -0.06327 -0.04174 0.07658 100 2S 0.00046 0.00411 -0.01426 -0.00204 0.02253 101 12 H 1S 0.00029 0.03726 -0.06327 0.04174 -0.07658 102 2S -0.00046 0.00411 -0.01426 0.00204 -0.02253 103 13 H 1S 0.00007 0.04002 0.07234 -0.03993 -0.09785 104 2S 0.00016 0.00579 0.01531 -0.00892 -0.03809 105 14 H 1S -0.00009 0.04333 0.06717 0.03748 0.09614 106 2S 0.00010 0.00153 0.01503 0.00566 0.03500 11 12 13 14 15 O O O O O Eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 1 1 C 1S -0.10330 -0.00586 0.05685 -0.03452 -0.00301 2 2S 0.21140 0.01185 -0.11852 0.07091 0.00600 3 2PX -0.00130 -0.00201 -0.08362 -0.03745 0.27039 4 2PY 0.07478 0.20786 -0.10826 0.03172 0.04617 5 2PZ -0.00629 -0.02125 0.04345 0.07500 0.05639 6 3S 0.17231 0.02909 -0.11521 0.10357 0.02991 7 3PX 0.00831 -0.00589 -0.03555 -0.01074 0.08444 8 3PY 0.04484 0.06814 -0.04814 0.00745 0.00276 9 3PZ -0.00378 -0.00619 0.01987 0.03947 0.02422 10 4XX -0.00763 0.00299 0.01061 -0.00990 -0.00255 11 4YY 0.00451 0.00144 -0.00979 0.00515 0.00417 12 4ZZ -0.00833 0.00009 0.00560 -0.00069 0.00051 13 4XY -0.00053 -0.00132 0.00227 0.00107 -0.00536 14 4XZ 0.00060 0.00044 0.00314 0.00206 0.00206 15 4YZ -0.00167 -0.00065 -0.00039 -0.00511 -0.00234 16 2 C 1S 0.03849 -0.00455 -0.04037 0.02259 0.00007 17 2S -0.07885 0.00989 0.08100 -0.04705 0.00179 18 2PX -0.09859 0.13694 0.06884 -0.10857 -0.18064 19 2PY 0.08225 0.07746 -0.02245 -0.09327 0.15796 20 2PZ -0.00497 0.00949 0.17158 0.22187 0.03407 21 3S -0.07252 0.01267 0.10691 -0.06383 0.00602 22 3PX -0.03952 0.05880 0.02992 -0.04169 -0.07501 23 3PY 0.02275 0.03690 -0.01165 -0.04877 0.07797 24 3PZ -0.00137 -0.00407 0.07109 0.09956 0.00925 25 4XX 0.00663 -0.00193 -0.00417 -0.00477 0.00050 26 4YY -0.00090 0.00248 -0.00679 0.00311 -0.00094 27 4ZZ -0.00283 0.00351 0.00795 0.00463 -0.00034 28 4XY -0.00592 -0.00149 0.00702 -0.01085 -0.00415 29 4XZ 0.00340 -0.00444 -0.00032 0.00537 0.00360 30 4YZ -0.00281 -0.00318 -0.00237 0.00069 -0.00230 31 3 C 1S 0.03849 -0.00455 0.04037 -0.02259 0.00007 32 2S -0.07885 0.00989 -0.08100 0.04705 0.00179 33 2PX -0.09859 0.13694 -0.06884 0.10857 -0.18064 34 2PY -0.08225 -0.07746 -0.02245 -0.09327 -0.15796 35 2PZ 0.00497 -0.00949 0.17158 0.22187 -0.03407 36 3S -0.07252 0.01267 -0.10691 0.06383 0.00602 37 3PX -0.03952 0.05880 -0.02992 0.04169 -0.07501 38 3PY -0.02275 -0.03690 -0.01165 -0.04877 -0.07797 39 3PZ 0.00137 0.00407 0.07109 0.09956 -0.00925 40 4XX 0.00663 -0.00193 0.00417 0.00477 0.00050 41 4YY -0.00090 0.00248 0.00679 -0.00311 -0.00094 42 4ZZ -0.00283 0.00351 -0.00795 -0.00463 -0.00034 43 4XY 0.00592 0.00149 0.00702 -0.01085 0.00415 44 4XZ -0.00340 0.00444 -0.00032 0.00537 -0.00360 45 4YZ -0.00281 -0.00318 0.00237 -0.00069 -0.00230 46 4 C 1S -0.10330 -0.00586 -0.05685 0.03452 -0.00301 47 2S 0.21140 0.01185 0.11852 -0.07091 0.00600 48 2PX -0.00130 -0.00201 0.08362 0.03745 0.27039 49 2PY -0.07478 -0.20786 -0.10826 0.03172 -0.04617 50 2PZ 0.00629 0.02125 0.04345 0.07500 -0.05639 51 3S 0.17231 0.02909 0.11521 -0.10357 0.02991 52 3PX 0.00831 -0.00589 0.03555 0.01074 0.08444 53 3PY -0.04484 -0.06814 -0.04814 0.00745 -0.00276 54 3PZ 0.00378 0.00619 0.01987 0.03947 -0.02422 55 4XX -0.00763 0.00299 -0.01061 0.00990 -0.00255 56 4YY 0.00451 0.00144 0.00979 -0.00515 0.00417 57 4ZZ -0.00833 0.00009 -0.00560 0.00069 0.00051 58 4XY 0.00053 0.00132 0.00227 0.00107 0.00536 59 4XZ -0.00060 -0.00044 0.00314 0.00206 -0.00206 60 4YZ -0.00167 -0.00065 0.00039 0.00511 -0.00234 61 5 C 1S 0.05787 -0.00560 0.06298 -0.02964 0.00779 62 2S -0.11980 0.01183 -0.13234 0.05836 -0.01357 63 2PX 0.13459 -0.19485 0.08085 -0.10985 -0.15816 64 2PY -0.14376 -0.10993 0.06823 -0.02102 0.22252 65 2PZ 0.00803 0.02666 -0.00181 0.07401 -0.02815 66 3S -0.09809 0.01758 -0.11924 0.09696 -0.01674 67 3PX 0.05081 -0.06871 0.05138 -0.02026 -0.06039 68 3PY -0.03556 -0.03500 0.02467 -0.00015 0.08068 69 3PZ 0.00030 0.00776 0.00009 0.03212 -0.01111 70 4XX 0.00362 0.00226 -0.00445 0.00392 -0.00124 71 4YY -0.00408 0.00214 0.00883 -0.00341 0.00362 72 4ZZ 0.00435 0.00015 0.00409 -0.00326 0.00103 73 4XY -0.00691 -0.00126 -0.00955 0.01039 0.00194 74 4XZ 0.00089 -0.00036 0.00405 0.00107 -0.00080 75 4YZ 0.00282 -0.00094 0.00018 0.00044 -0.00071 76 6 C 1S 0.05787 -0.00560 -0.06298 0.02964 0.00779 77 2S -0.11980 0.01183 0.13234 -0.05836 -0.01357 78 2PX 0.13459 -0.19485 -0.08085 0.10985 -0.15816 79 2PY 0.14376 0.10993 0.06823 -0.02102 -0.22252 80 2PZ -0.00803 -0.02666 -0.00181 0.07401 0.02815 81 3S -0.09809 0.01758 0.11924 -0.09696 -0.01674 82 3PX 0.05081 -0.06871 -0.05138 0.02026 -0.06039 83 3PY 0.03556 0.03500 0.02467 -0.00015 -0.08068 84 3PZ -0.00030 -0.00776 0.00009 0.03212 0.01111 85 4XX 0.00362 0.00226 0.00445 -0.00392 -0.00124 86 4YY -0.00408 0.00214 -0.00883 0.00341 0.00362 87 4ZZ 0.00435 0.00015 -0.00409 0.00326 0.00103 88 4XY 0.00691 0.00126 -0.00955 0.01039 -0.00194 89 4XZ -0.00089 0.00036 0.00405 0.00107 0.00080 90 4YZ 0.00282 -0.00094 -0.00018 -0.00044 -0.00071 91 7 H 1S 0.11928 0.11369 -0.11890 0.05185 0.03114 92 2S 0.04877 0.07580 -0.07303 0.03461 0.03179 93 8 H 1S -0.04566 0.07803 0.02110 -0.15468 -0.04755 94 2S -0.01784 0.04716 0.00634 -0.11446 -0.04269 95 9 H 1S -0.03825 0.02189 -0.13415 -0.09716 0.00626 96 2S -0.01749 0.02008 -0.08377 -0.07891 0.00588 97 10 H 1S 0.11928 0.11369 0.11890 -0.05185 0.03114 98 2S 0.04877 0.07580 0.07303 -0.03461 0.03179 99 11 H 1S -0.07126 0.12188 -0.11829 0.10265 0.01300 100 2S -0.02982 0.08106 -0.06759 0.08209 0.01268 101 12 H 1S -0.07126 0.12188 0.11829 -0.10265 0.01300 102 2S -0.02982 0.08106 0.06759 -0.08209 0.01268 103 13 H 1S -0.04566 0.07803 -0.02110 0.15468 -0.04755 104 2S -0.01784 0.04716 -0.00634 0.11446 -0.04269 105 14 H 1S -0.03825 0.02189 0.13415 0.09716 0.00626 106 2S -0.01749 0.02008 0.08377 0.07891 0.00588 16 17 18 19 20 O O O O O Eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 1 1 C 1S 0.01987 -0.00100 0.00534 -0.00439 -0.01084 2 2S -0.04475 0.00047 -0.01265 0.01471 0.03128 3 2PX 0.02489 -0.03508 -0.07969 0.26335 0.04825 4 2PY 0.30378 0.02513 -0.02287 -0.04558 -0.20530 5 2PZ -0.02429 -0.00360 0.10846 0.06829 0.02022 6 3S -0.07639 0.00033 -0.01660 -0.02450 0.00426 7 3PX 0.01953 0.02946 -0.04097 0.10344 0.02266 8 3PY 0.09957 0.00211 -0.00326 0.01750 -0.05308 9 3PZ -0.00538 0.00460 0.06111 0.03169 -0.00132 10 4XX -0.00466 -0.00115 0.00112 0.00269 0.01541 11 4YY 0.01222 0.00232 -0.00668 -0.00356 -0.02108 12 4ZZ 0.00111 -0.00052 0.00434 0.00091 -0.00017 13 4XY -0.00254 0.01203 0.00302 -0.01021 -0.00089 14 4XZ 0.00080 -0.00166 0.00509 0.00233 0.00175 15 4YZ -0.00178 0.00020 -0.00212 -0.00179 0.00259 16 2 C 1S 0.01167 0.02216 0.00566 -0.00691 0.00091 17 2S -0.02360 -0.04774 -0.01615 0.01721 -0.00539 18 2PX 0.09790 0.19125 -0.00144 -0.25750 -0.04304 19 2PY -0.01437 0.21397 0.09312 0.02538 0.26936 20 2PZ 0.07932 0.00569 0.30476 -0.02338 -0.06775 21 3S -0.05444 -0.09418 -0.00743 0.05199 0.01681 22 3PX 0.03984 0.09504 -0.00311 -0.13786 -0.03450 23 3PY 0.01138 0.07829 0.04684 0.00919 0.13070 24 3PZ 0.04421 0.01463 0.14174 -0.01948 -0.02537 25 4XX -0.00840 0.00867 -0.00359 -0.00055 0.01359 26 4YY 0.00665 -0.00362 -0.01299 0.00046 -0.00509 27 4ZZ 0.00362 0.00105 0.02109 -0.00429 -0.00698 28 4XY 0.00326 0.00326 -0.00201 -0.01837 0.00387 29 4XZ -0.00096 -0.00641 0.00256 0.00352 -0.00179 30 4YZ -0.00204 -0.00742 0.00773 0.00196 -0.00880 31 3 C 1S -0.01167 0.02216 0.00566 0.00691 0.00091 32 2S 0.02360 -0.04774 -0.01615 -0.01721 -0.00539 33 2PX -0.09790 0.19125 -0.00144 0.25750 -0.04304 34 2PY -0.01437 -0.21397 -0.09312 0.02538 -0.26936 35 2PZ 0.07932 -0.00569 -0.30476 -0.02338 0.06775 36 3S 0.05444 -0.09418 -0.00743 -0.05199 0.01681 37 3PX -0.03984 0.09504 -0.00311 0.13786 -0.03450 38 3PY 0.01138 -0.07829 -0.04684 0.00919 -0.13070 39 3PZ 0.04421 -0.01463 -0.14174 -0.01948 0.02537 40 4XX 0.00840 0.00867 -0.00359 0.00055 0.01359 41 4YY -0.00665 -0.00362 -0.01299 -0.00046 -0.00509 42 4ZZ -0.00362 0.00105 0.02109 0.00429 -0.00698 43 4XY 0.00326 -0.00326 0.00201 -0.01837 -0.00387 44 4XZ -0.00096 0.00641 -0.00256 0.00352 0.00179 45 4YZ 0.00204 -0.00742 0.00773 -0.00196 -0.00880 46 4 C 1S -0.01987 -0.00100 0.00534 0.00439 -0.01084 47 2S 0.04475 0.00047 -0.01265 -0.01471 0.03128 48 2PX -0.02489 -0.03508 -0.07969 -0.26335 0.04825 49 2PY 0.30378 -0.02513 0.02287 -0.04558 0.20530 50 2PZ -0.02429 0.00360 -0.10846 0.06829 -0.02022 51 3S 0.07639 0.00033 -0.01660 0.02450 0.00426 52 3PX -0.01953 0.02946 -0.04097 -0.10344 0.02266 53 3PY 0.09957 -0.00211 0.00326 0.01750 0.05308 54 3PZ -0.00538 -0.00460 -0.06111 0.03169 0.00132 55 4XX 0.00466 -0.00115 0.00112 -0.00269 0.01541 56 4YY -0.01222 0.00232 -0.00668 0.00356 -0.02108 57 4ZZ -0.00111 -0.00052 0.00434 -0.00091 -0.00017 58 4XY -0.00254 -0.01203 -0.00302 -0.01021 0.00089 59 4XZ 0.00080 0.00166 -0.00509 0.00233 -0.00175 60 4YZ 0.00178 0.00020 -0.00212 0.00179 0.00259 61 5 C 1S -0.01583 -0.02134 -0.00260 -0.00094 0.00472 62 2S 0.03609 0.04901 0.00432 0.01149 -0.01443 63 2PX 0.19696 0.14936 0.03206 0.20339 -0.00789 64 2PY 0.00635 0.20033 -0.07952 -0.02787 -0.21583 65 2PZ -0.03306 -0.04070 -0.03285 -0.00395 0.03639 66 3S 0.03469 0.08747 -0.00047 -0.07618 -0.01265 67 3PX 0.02603 0.05552 0.00824 0.02325 0.01139 68 3PY 0.03564 0.05224 -0.02864 -0.04427 -0.08059 69 3PZ -0.01487 -0.01262 -0.01448 0.00957 0.01079 70 4XX 0.00293 -0.01274 0.00039 -0.00967 0.01357 71 4YY -0.00992 0.00709 -0.00132 0.00265 -0.01140 72 4ZZ -0.00038 -0.00088 0.00031 0.00095 -0.00037 73 4XY -0.01004 -0.00322 -0.00007 -0.01582 0.00470 74 4XZ 0.00112 0.00142 -0.00332 0.00516 -0.00183 75 4YZ 0.00066 -0.00041 0.00359 0.00046 0.00082 76 6 C 1S 0.01583 -0.02134 -0.00260 0.00094 0.00472 77 2S -0.03609 0.04901 0.00432 -0.01149 -0.01443 78 2PX -0.19696 0.14936 0.03206 -0.20339 -0.00789 79 2PY 0.00635 -0.20033 0.07952 -0.02787 0.21583 80 2PZ -0.03306 0.04070 0.03285 -0.00395 -0.03639 81 3S -0.03469 0.08747 -0.00047 0.07618 -0.01265 82 3PX -0.02603 0.05552 0.00824 -0.02325 0.01139 83 3PY 0.03564 -0.05224 0.02864 -0.04427 0.08059 84 3PZ -0.01487 0.01262 0.01448 0.00957 -0.01079 85 4XX -0.00293 -0.01274 0.00039 0.00967 0.01357 86 4YY 0.00992 0.00709 -0.00132 -0.00265 -0.01140 87 4ZZ 0.00038 -0.00088 0.00031 -0.00095 -0.00037 88 4XY -0.01004 0.00322 0.00007 -0.01582 -0.00470 89 4XZ 0.00112 -0.00142 0.00332 0.00516 0.00183 90 4YZ -0.00066 -0.00041 0.00359 -0.00046 0.00082 91 7 H 1S 0.17078 0.01994 -0.03481 -0.03384 -0.15512 92 2S 0.16013 0.02414 -0.03564 -0.04769 -0.18124 93 8 H 1S 0.01058 0.14272 -0.06303 -0.12604 0.09852 94 2S 0.01357 0.13794 -0.05921 -0.12928 0.10670 95 9 H 1S -0.04623 0.00259 0.20314 0.03620 -0.05461 96 2S -0.03851 0.00481 0.18832 0.03262 -0.06332 97 10 H 1S -0.17078 0.01994 -0.03481 0.03384 -0.15512 98 2S -0.16013 0.02414 -0.03564 0.04769 -0.18124 99 11 H 1S -0.09591 -0.12897 0.00519 -0.13263 0.08614 100 2S -0.09628 -0.13122 0.00165 -0.16075 0.10262 101 12 H 1S 0.09591 -0.12897 0.00519 0.13263 0.08614 102 2S 0.09628 -0.13122 0.00165 0.16075 0.10262 103 13 H 1S -0.01058 0.14272 -0.06303 0.12604 0.09852 104 2S -0.01357 0.13794 -0.05921 0.12928 0.10670 105 14 H 1S 0.04623 0.00259 0.20314 -0.03620 -0.05461 106 2S 0.03851 0.00481 0.18832 -0.03262 -0.06332 21 22 23 24 25 O O V V V Eigenvalues -- -0.29944 -0.20554 -0.01711 0.08742 0.09760 1 1 C 1S 0.00873 -0.00286 0.00072 0.00889 0.03802 2 2S -0.01558 0.00778 0.00235 0.00151 -0.08250 3 2PX -0.03541 -0.04200 -0.05937 -0.01423 -0.00233 4 2PY 0.04077 0.03097 0.03696 0.03891 -0.10818 5 2PZ 0.19716 0.31464 0.33848 0.18949 0.08992 6 3S -0.07322 0.01637 -0.01139 -0.14416 -0.42929 7 3PX -0.02619 -0.03077 -0.10143 -0.09477 0.02229 8 3PY 0.04320 0.01675 0.04433 0.02754 -0.30483 9 3PZ 0.12289 0.24988 0.41253 0.30199 0.13431 10 4XX 0.00330 0.00284 -0.00062 0.00101 -0.01255 11 4YY -0.00154 0.00005 0.00078 0.00621 0.01551 12 4ZZ -0.00047 -0.00299 -0.00009 -0.00044 0.00144 13 4XY 0.00079 -0.00212 0.00258 0.00217 0.00055 14 4XZ -0.01262 -0.01182 0.00914 0.02065 0.00175 15 4YZ -0.00612 -0.00326 0.00829 0.00859 0.00058 16 2 C 1S 0.00536 -0.00936 0.01111 -0.04722 0.04713 17 2S -0.01788 0.02404 -0.01683 0.06329 -0.06254 18 2PX 0.04067 0.00452 -0.00474 0.04733 -0.08707 19 2PY 0.03116 -0.05085 0.04591 0.00868 -0.06330 20 2PZ -0.07998 -0.09107 -0.00247 0.04844 0.00689 21 3S 0.00900 0.04469 -0.11492 0.72945 -0.68417 22 3PX -0.02767 0.02291 -0.06206 0.13202 -0.18098 23 3PY 0.00230 -0.02454 0.10231 0.12885 -0.16068 24 3PZ -0.04461 -0.04310 0.02977 0.26714 0.03065 25 4XX 0.00416 0.00562 0.00631 0.00150 0.01201 26 4YY 0.00191 0.00657 0.00606 0.00334 -0.00037 27 4ZZ -0.00661 -0.01357 -0.01031 -0.01552 0.00045 28 4XY 0.00405 -0.00216 0.00054 -0.00328 0.01112 29 4XZ -0.00965 -0.01106 -0.01655 -0.00938 -0.00327 30 4YZ 0.00242 0.00370 0.00736 0.01114 0.00122 31 3 C 1S -0.00536 -0.00936 -0.01111 -0.04722 0.04713 32 2S 0.01788 0.02404 0.01683 0.06329 -0.06254 33 2PX -0.04067 0.00452 0.00474 0.04733 -0.08707 34 2PY 0.03116 0.05085 0.04591 -0.00868 0.06330 35 2PZ -0.07998 0.09107 -0.00247 -0.04844 -0.00689 36 3S -0.00900 0.04469 0.11492 0.72945 -0.68417 37 3PX 0.02767 0.02291 0.06206 0.13202 -0.18098 38 3PY 0.00230 0.02454 0.10231 -0.12885 0.16068 39 3PZ -0.04461 0.04310 0.02977 -0.26714 -0.03065 40 4XX -0.00416 0.00562 -0.00631 0.00150 0.01201 41 4YY -0.00191 0.00657 -0.00606 0.00334 -0.00037 42 4ZZ 0.00661 -0.01357 0.01031 -0.01552 0.00045 43 4XY 0.00405 0.00216 0.00054 0.00328 -0.01112 44 4XZ -0.00965 0.01106 -0.01655 0.00938 0.00327 45 4YZ -0.00242 0.00370 -0.00736 0.01114 0.00122 46 4 C 1S -0.00873 -0.00286 -0.00072 0.00889 0.03802 47 2S 0.01558 0.00778 -0.00235 0.00151 -0.08250 48 2PX 0.03541 -0.04200 0.05937 -0.01423 -0.00233 49 2PY 0.04077 -0.03097 0.03696 -0.03891 0.10818 50 2PZ 0.19716 -0.31464 0.33848 -0.18949 -0.08992 51 3S 0.07322 0.01637 0.01139 -0.14416 -0.42929 52 3PX 0.02619 -0.03077 0.10143 -0.09477 0.02229 53 3PY 0.04320 -0.01675 0.04433 -0.02754 0.30483 54 3PZ 0.12289 -0.24988 0.41253 -0.30199 -0.13431 55 4XX -0.00330 0.00284 0.00062 0.00101 -0.01255 56 4YY 0.00154 0.00005 -0.00078 0.00621 0.01551 57 4ZZ 0.00047 -0.00299 0.00009 -0.00044 0.00144 58 4XY 0.00079 0.00212 0.00258 -0.00217 -0.00055 59 4XZ -0.01262 0.01182 0.00914 -0.02065 -0.00175 60 4YZ 0.00612 -0.00326 -0.00829 0.00859 0.00058 61 5 C 1S 0.00217 0.00074 0.00350 -0.00459 0.03774 62 2S -0.00320 -0.00087 -0.01169 0.01814 -0.07341 63 2PX 0.04047 -0.02007 -0.03668 0.04947 0.11852 64 2PY 0.05021 -0.03603 -0.02858 0.04745 0.06376 65 2PZ 0.31379 -0.24041 -0.23383 0.32348 0.06475 66 3S -0.02725 -0.01068 -0.00042 -0.00213 -0.48943 67 3PX 0.00804 -0.02056 -0.00707 0.07644 0.26290 68 3PY 0.02869 -0.02599 -0.06778 0.06527 0.12326 69 3PZ 0.20415 -0.18688 -0.29371 0.51031 0.07291 70 4XX 0.00165 -0.00230 0.00329 -0.00358 0.00790 71 4YY 0.00122 0.00368 -0.00496 -0.00023 -0.00597 72 4ZZ -0.00255 -0.00162 0.00166 0.00520 0.00216 73 4XY -0.00175 -0.00178 0.00369 0.00351 0.01562 74 4XZ 0.00750 -0.01008 0.01707 -0.01007 -0.00596 75 4YZ 0.00581 0.01574 -0.01929 -0.01206 -0.00142 76 6 C 1S -0.00217 0.00074 -0.00350 -0.00459 0.03774 77 2S 0.00320 -0.00087 0.01169 0.01814 -0.07341 78 2PX -0.04047 -0.02007 0.03668 0.04947 0.11852 79 2PY 0.05021 0.03603 -0.02858 -0.04745 -0.06376 80 2PZ 0.31379 0.24041 -0.23383 -0.32348 -0.06475 81 3S 0.02725 -0.01068 0.00042 -0.00213 -0.48943 82 3PX -0.00804 -0.02056 0.00707 0.07644 0.26290 83 3PY 0.02869 0.02599 -0.06778 -0.06527 -0.12326 84 3PZ 0.20415 0.18688 -0.29371 -0.51031 -0.07291 85 4XX -0.00165 -0.00230 -0.00329 -0.00358 0.00790 86 4YY -0.00122 0.00368 0.00496 -0.00023 -0.00597 87 4ZZ 0.00255 -0.00162 -0.00166 0.00520 0.00216 88 4XY -0.00175 0.00178 0.00369 -0.00351 -0.01562 89 4XZ 0.00750 0.01008 0.01707 0.01007 0.00596 90 4YZ -0.00581 0.01574 0.01929 -0.01206 -0.00142 91 7 H 1S 0.00290 0.00137 -0.00360 0.01597 0.04949 92 2S 0.00215 0.00390 -0.00422 0.05025 0.71620 93 8 H 1S 0.06003 0.03411 0.04610 0.00955 0.04810 94 2S 0.08742 0.02725 0.13476 -0.31459 0.68186 95 9 H 1S 0.06484 -0.09123 0.06805 -0.06431 -0.01497 96 2S 0.05214 -0.14998 0.13977 -0.66819 0.22959 97 10 H 1S -0.00290 0.00137 0.00360 0.01597 0.04949 98 2S -0.00215 0.00390 0.00422 0.05025 0.71620 99 11 H 1S -0.01238 -0.00694 0.01395 0.00963 0.06040 100 2S -0.01633 -0.00891 0.03536 0.03009 0.72503 101 12 H 1S 0.01238 -0.00694 -0.01395 0.00963 0.06040 102 2S 0.01633 -0.00891 -0.03536 0.03009 0.72503 103 13 H 1S -0.06003 0.03411 -0.04610 0.00955 0.04810 104 2S -0.08742 0.02725 -0.13476 -0.31459 0.68186 105 14 H 1S -0.06484 -0.09123 -0.06805 -0.06431 -0.01497 106 2S -0.05214 -0.14998 -0.13977 -0.66819 0.22959 26 27 28 29 30 V V V V V Eigenvalues -- 0.13980 0.14121 0.15344 0.16856 0.17389 1 1 C 1S 0.02905 0.01116 -0.02662 -0.08536 0.01653 2 2S -0.02046 0.01442 0.06132 0.11158 -0.00746 3 2PX 0.01037 0.01613 0.00263 0.08328 -0.06860 4 2PY -0.18650 -0.07406 0.12965 0.08596 -0.05689 5 2PZ -0.00529 -0.12141 -0.01350 0.06144 0.04731 6 3S -0.75052 -0.26046 0.35525 1.42902 -0.39194 7 3PX 0.07735 -0.23582 -0.07921 0.10876 -0.41751 8 3PY -0.38428 -0.13480 0.46983 0.36561 -0.10807 9 3PZ -0.08781 -0.24455 -0.19413 0.13010 0.10045 10 4XX -0.00851 0.00337 0.00294 -0.01269 0.00312 11 4YY 0.00771 0.00805 -0.00234 -0.00032 0.00431 12 4ZZ 0.00398 -0.00198 -0.00264 -0.00229 -0.00247 13 4XY 0.00110 0.00697 -0.00180 0.00720 -0.01309 14 4XZ 0.00154 -0.00589 0.00513 -0.00026 -0.00189 15 4YZ -0.01019 -0.00561 -0.00722 0.00412 0.00262 16 2 C 1S -0.00474 -0.05123 -0.07095 0.04592 -0.08962 17 2S 0.00737 0.03667 0.04445 -0.06472 0.08691 18 2PX -0.09571 0.13881 0.04549 0.12100 0.08669 19 2PY -0.13391 0.08560 -0.01400 -0.04677 0.00439 20 2PZ 0.14567 0.07114 0.20443 -0.05772 -0.10719 21 3S -0.01977 1.08624 1.45414 -0.67039 1.63173 22 3PX -0.40433 0.26526 -0.00222 0.31393 0.32336 23 3PY -0.30471 0.34229 -0.30422 -0.27032 -0.09302 24 3PZ 0.39560 0.14126 0.44975 -0.19350 -0.33555 25 4XX 0.00777 -0.00190 -0.00455 0.01093 0.00213 26 4YY -0.00337 -0.00763 0.00149 -0.00277 -0.01878 27 4ZZ -0.00574 -0.00415 -0.01460 -0.00097 -0.00110 28 4XY 0.00115 0.00020 -0.00030 -0.02016 0.00263 29 4XZ -0.00474 0.00666 -0.00171 -0.00263 0.00147 30 4YZ -0.01036 -0.00062 -0.01042 -0.00171 0.00213 31 3 C 1S 0.00474 -0.05123 0.07095 0.04592 0.08962 32 2S -0.00737 0.03667 -0.04445 -0.06472 -0.08691 33 2PX 0.09571 0.13881 -0.04549 0.12100 -0.08669 34 2PY -0.13391 -0.08560 -0.01400 0.04677 0.00439 35 2PZ 0.14567 -0.07114 0.20443 0.05772 -0.10719 36 3S 0.01977 1.08624 -1.45414 -0.67039 -1.63173 37 3PX 0.40433 0.26526 0.00222 0.31393 -0.32336 38 3PY -0.30471 -0.34229 -0.30422 0.27032 -0.09302 39 3PZ 0.39560 -0.14126 0.44975 0.19350 -0.33555 40 4XX -0.00777 -0.00190 0.00455 0.01093 -0.00213 41 4YY 0.00337 -0.00763 -0.00149 -0.00277 0.01878 42 4ZZ 0.00574 -0.00415 0.01460 -0.00097 0.00110 43 4XY 0.00115 -0.00020 -0.00030 0.02016 0.00263 44 4XZ -0.00474 -0.00666 -0.00171 0.00263 0.00147 45 4YZ 0.01036 -0.00062 0.01042 -0.00171 -0.00213 46 4 C 1S -0.02905 0.01116 0.02662 -0.08536 -0.01653 47 2S 0.02046 0.01442 -0.06132 0.11158 0.00746 48 2PX -0.01037 0.01613 -0.00263 0.08328 0.06860 49 2PY -0.18650 0.07406 0.12965 -0.08596 -0.05689 50 2PZ -0.00529 0.12141 -0.01350 -0.06144 0.04731 51 3S 0.75052 -0.26046 -0.35525 1.42902 0.39194 52 3PX -0.07735 -0.23582 0.07921 0.10876 0.41751 53 3PY -0.38428 0.13480 0.46983 -0.36561 -0.10807 54 3PZ -0.08781 0.24455 -0.19413 -0.13010 0.10045 55 4XX 0.00851 0.00337 -0.00294 -0.01269 -0.00312 56 4YY -0.00771 0.00805 0.00234 -0.00032 -0.00431 57 4ZZ -0.00398 -0.00198 0.00264 -0.00229 0.00247 58 4XY 0.00110 -0.00697 -0.00180 -0.00720 -0.01309 59 4XZ 0.00154 0.00589 0.00513 0.00026 -0.00189 60 4YZ 0.01019 -0.00561 0.00722 0.00412 -0.00262 61 5 C 1S -0.01171 0.03116 -0.00298 0.04191 -0.06285 62 2S 0.00977 -0.01594 0.01443 -0.06650 0.08828 63 2PX -0.07272 0.14521 0.05248 0.08174 -0.10819 64 2PY -0.07063 0.05511 0.05400 0.08962 -0.00141 65 2PZ 0.01759 -0.17649 0.01400 0.05231 0.00682 66 3S 0.23817 -0.75694 -0.18372 -0.77005 1.12648 67 3PX -0.28403 0.27691 0.07607 0.18747 -0.44255 68 3PY 0.00398 0.23808 -0.05585 0.41403 0.00217 69 3PZ 0.04350 -0.35547 0.03163 0.06366 -0.02321 70 4XX -0.00971 0.00694 0.00366 0.00404 0.00166 71 4YY 0.00861 0.00311 -0.00827 -0.00750 -0.00969 72 4ZZ -0.00180 -0.00067 0.00121 0.00474 -0.00164 73 4XY 0.00089 0.00920 -0.00037 -0.00281 0.00318 74 4XZ 0.00392 0.00595 0.00077 -0.00224 0.00160 75 4YZ 0.00303 0.00410 0.00409 0.00031 -0.00222 76 6 C 1S 0.01171 0.03116 0.00298 0.04191 0.06285 77 2S -0.00977 -0.01594 -0.01443 -0.06650 -0.08828 78 2PX 0.07272 0.14521 -0.05248 0.08174 0.10819 79 2PY -0.07063 -0.05511 0.05400 -0.08962 -0.00141 80 2PZ 0.01759 0.17649 0.01400 -0.05231 0.00682 81 3S -0.23817 -0.75694 0.18372 -0.77005 -1.12648 82 3PX 0.28403 0.27691 -0.07607 0.18747 0.44255 83 3PY 0.00398 -0.23808 -0.05585 -0.41403 0.00217 84 3PZ 0.04350 0.35547 0.03163 -0.06366 -0.02321 85 4XX 0.00971 0.00694 -0.00366 0.00404 -0.00166 86 4YY -0.00861 0.00311 0.00827 -0.00750 0.00969 87 4ZZ 0.00180 -0.00067 -0.00121 0.00474 0.00164 88 4XY 0.00089 -0.00920 -0.00037 0.00281 0.00318 89 4XZ 0.00392 -0.00595 0.00077 0.00224 0.00160 90 4YZ -0.00303 0.00410 -0.00409 0.00031 0.00222 91 7 H 1S 0.04364 0.02578 -0.00726 -0.02930 0.02753 92 2S 0.88413 0.28628 -0.73772 -1.00914 0.36600 93 8 H 1S 0.05160 -0.02612 0.02091 -0.03198 -0.01935 94 2S 0.85117 -0.79449 -0.08544 -0.09237 -1.02039 95 9 H 1S 0.03868 0.01547 0.06630 -0.00501 -0.00487 96 2S 0.53909 -0.54937 1.24003 0.41886 0.17314 97 10 H 1S -0.04364 0.02578 0.00726 -0.02930 -0.02753 98 2S -0.88413 0.28628 0.73772 -1.00914 -0.36600 99 11 H 1S -0.02251 0.02874 0.00460 0.02824 -0.01236 100 2S -0.45572 0.86244 0.18337 0.78311 -0.89129 101 12 H 1S 0.02251 0.02874 -0.00460 0.02824 0.01236 102 2S 0.45572 0.86245 -0.18337 0.78311 0.89129 103 13 H 1S -0.05160 -0.02612 -0.02091 -0.03198 0.01935 104 2S -0.85117 -0.79449 0.08544 -0.09237 1.02039 105 14 H 1S -0.03868 0.01547 -0.06630 -0.00501 0.00487 106 2S -0.53909 -0.54937 -1.24003 0.41886 -0.17314 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 0.05461 0.04004 0.01797 -0.05593 0.04081 2 2S -0.11192 -0.07511 -0.02334 0.07097 -0.05401 3 2PX 0.01452 -0.00974 -0.06040 0.11643 -0.20926 4 2PY -0.09408 -0.02449 0.05634 -0.03523 0.23899 5 2PZ 0.02941 0.06388 -0.00832 0.07238 -0.03541 6 3S -0.30971 -0.80646 -0.16187 1.37870 -0.71798 7 3PX 0.13606 -0.12646 -0.58844 0.34611 -0.95098 8 3PY -0.81212 -0.07386 0.18847 -0.07919 1.12348 9 3PZ 0.10867 0.28904 -0.00051 0.22719 -0.26714 10 4XX 0.01296 0.00516 0.00203 -0.02537 -0.00078 11 4YY 0.00523 -0.00988 -0.00003 0.02551 0.00518 12 4ZZ -0.00399 0.00047 0.00041 -0.00246 -0.00091 13 4XY 0.00582 0.00503 -0.02242 0.00703 -0.01104 14 4XZ 0.00038 -0.00406 -0.00129 -0.01337 -0.00026 15 4YZ 0.00380 0.01061 -0.00953 0.00111 -0.00122 16 2 C 1S -0.03959 -0.00835 -0.07146 -0.00016 -0.04598 17 2S 0.09101 0.00509 0.06458 -0.00935 0.03201 18 2PX 0.04468 0.08191 -0.15530 0.18240 -0.16259 19 2PY 0.05689 0.08394 -0.19396 -0.25721 0.03193 20 2PZ -0.00565 -0.28419 -0.14533 -0.06775 -0.03230 21 3S 0.21996 0.15292 1.32554 0.17703 1.07327 22 3PX 0.49744 0.09802 -0.83560 0.78814 -1.00055 23 3PY 0.31032 0.46296 -0.99703 -1.06796 0.38745 24 3PZ 0.10423 -1.15356 -0.55968 -0.24206 -0.24997 25 4XX -0.00686 -0.00881 0.00224 0.01984 -0.02050 26 4YY -0.00507 0.00935 -0.02290 -0.01338 0.00702 27 4ZZ 0.00190 -0.00168 0.00949 -0.00454 0.00584 28 4XY 0.00404 -0.00087 -0.00240 0.00223 0.02544 29 4XZ 0.00176 -0.00676 -0.01517 0.00688 -0.00571 30 4YZ 0.00081 -0.00767 -0.00709 -0.01199 -0.00210 31 3 C 1S 0.03959 -0.00835 0.07146 0.00016 -0.04598 32 2S -0.09101 0.00509 -0.06458 0.00935 0.03201 33 2PX -0.04468 0.08191 0.15530 -0.18240 -0.16259 34 2PY 0.05689 -0.08394 -0.19396 -0.25721 -0.03193 35 2PZ -0.00565 0.28419 -0.14533 -0.06775 0.03230 36 3S -0.21996 0.15292 -1.32554 -0.17703 1.07327 37 3PX -0.49744 0.09802 0.83560 -0.78814 -1.00055 38 3PY 0.31032 -0.46296 -0.99703 -1.06796 -0.38745 39 3PZ 0.10423 1.15356 -0.55968 -0.24206 0.24997 40 4XX 0.00686 -0.00881 -0.00224 -0.01984 -0.02050 41 4YY 0.00507 0.00935 0.02290 0.01338 0.00702 42 4ZZ -0.00190 -0.00168 -0.00949 0.00454 0.00584 43 4XY 0.00404 0.00087 -0.00240 0.00223 -0.02544 44 4XZ 0.00176 0.00676 -0.01517 0.00688 0.00571 45 4YZ -0.00081 -0.00767 0.00709 0.01199 -0.00210 46 4 C 1S -0.05461 0.04004 -0.01797 0.05593 0.04081 47 2S 0.11192 -0.07511 0.02334 -0.07097 -0.05401 48 2PX -0.01452 -0.00974 0.06040 -0.11643 -0.20926 49 2PY -0.09408 0.02449 0.05634 -0.03523 -0.23899 50 2PZ 0.02941 -0.06388 -0.00832 0.07238 0.03541 51 3S 0.30971 -0.80646 0.16187 -1.37870 -0.71798 52 3PX -0.13606 -0.12646 0.58844 -0.34611 -0.95098 53 3PY -0.81212 0.07386 0.18847 -0.07919 -1.12348 54 3PZ 0.10867 -0.28904 -0.00051 0.22719 0.26714 55 4XX -0.01296 0.00516 -0.00203 0.02537 -0.00078 56 4YY -0.00523 -0.00988 0.00003 -0.02551 0.00518 57 4ZZ 0.00399 0.00047 -0.00041 0.00246 -0.00091 58 4XY 0.00582 -0.00503 -0.02242 0.00703 0.01104 59 4XZ 0.00038 0.00406 -0.00129 -0.01337 0.00026 60 4YZ -0.00380 0.01061 0.00953 -0.00111 -0.00122 61 5 C 1S 0.07848 -0.01668 -0.01583 0.03631 0.00960 62 2S -0.16558 0.01673 0.01247 -0.04267 -0.00389 63 2PX 0.09008 0.04973 0.13875 0.03853 0.06921 64 2PY -0.01147 -0.00227 0.09081 -0.21832 0.10717 65 2PZ 0.00664 0.06380 -0.07777 0.01183 -0.01338 66 3S -0.63391 0.22161 0.37175 -0.81200 -0.46579 67 3PX 0.85168 0.17057 0.61159 0.27417 0.45277 68 3PY 0.34420 -0.09548 0.33661 -0.97482 0.38225 69 3PZ -0.10470 0.16493 -0.12155 0.06719 -0.10813 70 4XX -0.00012 -0.00980 0.00720 -0.01922 -0.01945 71 4YY 0.01907 0.00161 -0.01299 0.02444 0.01888 72 4ZZ -0.00281 0.00047 0.00013 -0.00061 0.00121 73 4XY -0.00838 0.00556 -0.00451 -0.00302 -0.00835 74 4XZ -0.00268 -0.00314 0.00670 0.00719 0.00237 75 4YZ -0.00405 -0.00085 0.00064 -0.00997 -0.00206 76 6 C 1S -0.07848 -0.01668 0.01583 -0.03631 0.00960 77 2S 0.16558 0.01673 -0.01247 0.04267 -0.00389 78 2PX -0.09008 0.04973 -0.13875 -0.03853 0.06921 79 2PY -0.01147 0.00227 0.09081 -0.21832 -0.10717 80 2PZ 0.00664 -0.06380 -0.07777 0.01183 0.01338 81 3S 0.63391 0.22161 -0.37175 0.81200 -0.46579 82 3PX -0.85168 0.17057 -0.61159 -0.27417 0.45277 83 3PY 0.34420 0.09548 0.33661 -0.97482 -0.38225 84 3PZ -0.10470 -0.16493 -0.12155 0.06719 0.10813 85 4XX 0.00012 -0.00980 -0.00720 0.01922 -0.01945 86 4YY -0.01907 0.00161 0.01299 -0.02444 0.01888 87 4ZZ 0.00281 0.00047 -0.00013 0.00061 0.00121 88 4XY -0.00838 -0.00556 -0.00451 -0.00302 0.00835 89 4XZ -0.00268 0.00314 0.00670 0.00719 -0.00237 90 4YZ 0.00405 -0.00085 -0.00064 0.00997 -0.00206 91 7 H 1S 0.05150 -0.01567 0.02879 0.08735 0.00169 92 2S 1.07383 0.43770 -0.07502 -0.19987 -0.96445 93 8 H 1S -0.04005 -0.01562 0.04847 0.04856 0.08998 94 2S -0.66773 -1.01639 0.47838 -0.12333 0.32042 95 9 H 1S 0.00845 0.02000 -0.05339 0.00887 0.02479 96 2S 0.35130 1.17577 -0.40636 -0.14486 0.07041 97 10 H 1S -0.05150 -0.01567 -0.02879 -0.08735 0.00169 98 2S -1.07383 0.43770 0.07502 0.19987 -0.96445 99 11 H 1S 0.04156 0.00005 0.02204 -0.04770 -0.05745 100 2S 1.25003 0.01475 0.73837 -0.05722 0.65660 101 12 H 1S -0.04156 0.00005 -0.02204 0.04770 -0.05745 102 2S -1.25003 0.01475 -0.73837 0.05722 0.65660 103 13 H 1S 0.04005 -0.01562 -0.04847 -0.04856 0.08998 104 2S 0.66773 -1.01639 -0.47838 0.12333 0.32042 105 14 H 1S -0.00845 0.02000 0.05339 -0.00887 0.02479 106 2S -0.35130 1.17577 0.40636 0.14486 0.07041 36 37 38 39 40 V V V V V Eigenvalues -- 0.34213 0.40890 0.48237 0.48784 0.53098 1 1 C 1S 0.05036 -0.06186 -0.05353 0.00623 0.00706 2 2S -0.04832 0.02098 -0.06254 0.09438 -0.09926 3 2PX 0.20373 0.18431 -0.11464 -0.32599 -0.11528 4 2PY 0.14059 -0.11206 -0.01802 -0.05202 0.10721 5 2PZ 0.00287 0.08922 -0.00143 -0.05688 0.40614 6 3S -1.76238 1.99044 3.06006 -0.09064 -0.19889 7 3PX 1.57694 0.62381 -2.59297 0.66290 0.56695 8 3PY 1.06197 -1.82777 -1.52661 0.16033 0.04565 9 3PZ -0.03733 0.32699 -0.23592 0.06200 -0.17211 10 4XX -0.00151 0.02103 -0.01960 0.01368 -0.00276 11 4YY 0.00154 -0.00542 0.01266 -0.00474 -0.01651 12 4ZZ 0.00284 -0.00508 0.00083 -0.00226 -0.00781 13 4XY 0.01830 -0.02494 -0.02112 0.04893 -0.00421 14 4XZ -0.00643 0.00127 0.00366 -0.00200 -0.03293 15 4YZ -0.00033 0.00771 -0.00127 0.00878 0.00328 16 2 C 1S 0.00681 0.05304 0.02413 -0.00139 -0.00962 17 2S -0.01037 0.05322 -0.00712 0.04077 0.05107 18 2PX 0.03620 -0.02845 -0.13174 0.07897 -0.05339 19 2PY -0.09850 -0.09114 0.12526 -0.30447 -0.20454 20 2PZ 0.05291 -0.01344 0.11789 -0.01877 0.10603 21 3S -0.36863 -1.90684 -0.52610 -0.15786 -0.23309 22 3PX -0.12180 1.72416 0.10526 -0.14001 0.17987 23 3PY -0.35063 0.00110 1.44135 0.29911 -0.04647 24 3PZ 0.27745 0.43548 0.21273 0.01180 -0.24973 25 4XX -0.01641 0.02285 0.00662 -0.05034 -0.02792 26 4YY 0.01463 -0.00032 -0.02150 0.05031 -0.03228 27 4ZZ 0.00191 -0.01475 0.01283 0.00625 0.04969 28 4XY -0.01614 -0.00950 -0.00030 0.00888 -0.01485 29 4XZ 0.00374 0.02517 0.00535 -0.00064 0.01588 30 4YZ 0.00219 -0.00670 0.03727 0.02099 0.01774 31 3 C 1S 0.00681 -0.05304 -0.02413 -0.00139 0.00962 32 2S -0.01037 -0.05322 0.00712 0.04077 -0.05107 33 2PX 0.03620 0.02845 0.13174 0.07897 0.05339 34 2PY 0.09850 -0.09114 0.12526 0.30447 -0.20454 35 2PZ -0.05291 -0.01344 0.11789 0.01877 0.10603 36 3S -0.36863 1.90684 0.52610 -0.15786 0.23309 37 3PX -0.12180 -1.72416 -0.10526 -0.14001 -0.17987 38 3PY 0.35063 0.00110 1.44135 -0.29911 -0.04647 39 3PZ -0.27745 0.43548 0.21273 -0.01180 -0.24973 40 4XX -0.01641 -0.02285 -0.00662 -0.05034 0.02792 41 4YY 0.01463 0.00032 0.02150 0.05031 0.03228 42 4ZZ 0.00191 0.01475 -0.01283 0.00625 -0.04969 43 4XY 0.01614 -0.00950 -0.00030 -0.00888 -0.01485 44 4XZ -0.00374 0.02517 0.00535 0.00064 0.01588 45 4YZ 0.00219 0.00670 -0.03727 0.02099 -0.01774 46 4 C 1S 0.05036 0.06186 0.05353 0.00623 -0.00706 47 2S -0.04832 -0.02098 0.06254 0.09438 0.09926 48 2PX 0.20373 -0.18431 0.11464 -0.32599 0.11528 49 2PY -0.14059 -0.11206 -0.01802 0.05202 0.10721 50 2PZ -0.00287 0.08922 -0.00143 0.05688 0.40614 51 3S -1.76238 -1.99044 -3.06006 -0.09064 0.19889 52 3PX 1.57694 -0.62381 2.59297 0.66290 -0.56695 53 3PY -1.06197 -1.82777 -1.52661 -0.16033 0.04565 54 3PZ 0.03733 0.32699 -0.23592 -0.06200 -0.17211 55 4XX -0.00151 -0.02103 0.01960 0.01368 0.00276 56 4YY 0.00154 0.00542 -0.01266 -0.00474 0.01651 57 4ZZ 0.00284 0.00508 -0.00083 -0.00226 0.00781 58 4XY -0.01830 -0.02494 -0.02112 -0.04893 -0.00421 59 4XZ 0.00643 0.00127 0.00366 0.00200 -0.03293 60 4YZ -0.00033 -0.00771 0.00127 0.00878 -0.00328 61 5 C 1S -0.05775 -0.08868 -0.03997 -0.00239 0.00544 62 2S 0.04639 0.07349 0.01178 0.11793 0.01839 63 2PX 0.11837 0.10944 0.19811 0.23132 0.00649 64 2PY -0.02273 0.21155 -0.23365 -0.25315 0.11741 65 2PZ -0.04701 -0.00817 0.13439 0.04052 0.40910 66 3S 2.28764 2.90968 2.43424 0.07284 -0.35171 67 3PX 1.33353 1.26458 2.64032 -0.23426 -0.39937 68 3PY -0.90488 2.25490 -1.68327 0.35324 0.20307 69 3PZ -0.14833 -0.44391 -0.01566 -0.01969 -0.33833 70 4XX -0.01223 0.01335 -0.00173 0.03240 0.01280 71 4YY 0.01367 -0.00913 0.02363 -0.02349 -0.00961 72 4ZZ -0.00236 0.00036 -0.00767 0.00167 -0.00290 73 4XY 0.03756 -0.01171 -0.00674 -0.03434 0.00733 74 4XZ -0.00649 -0.00290 -0.00329 0.00238 0.01889 75 4YZ -0.00158 -0.00226 -0.00383 0.00443 -0.00570 76 6 C 1S -0.05775 0.08868 0.03997 -0.00239 -0.00544 77 2S 0.04639 -0.07349 -0.01178 0.11793 -0.01839 78 2PX 0.11837 -0.10944 -0.19811 0.23132 -0.00649 79 2PY 0.02273 0.21155 -0.23365 0.25315 0.11741 80 2PZ 0.04701 -0.00817 0.13439 -0.04052 0.40910 81 3S 2.28764 -2.90968 -2.43424 0.07284 0.35171 82 3PX 1.33353 -1.26458 -2.64032 -0.23426 0.39937 83 3PY 0.90488 2.25490 -1.68327 -0.35323 0.20307 84 3PZ 0.14833 -0.44391 -0.01566 0.01969 -0.33833 85 4XX -0.01223 -0.01335 0.00173 0.03240 -0.01280 86 4YY 0.01367 0.00913 -0.02363 -0.02349 0.00961 87 4ZZ -0.00236 -0.00036 0.00767 0.00167 0.00290 88 4XY -0.03756 -0.01171 -0.00674 0.03434 0.00733 89 4XZ 0.00649 -0.00290 -0.00329 -0.00238 0.01889 90 4YZ -0.00158 0.00226 0.00383 0.00443 0.00570 91 7 H 1S -0.02197 -0.10365 0.05070 -0.01923 -0.02889 92 2S -0.53548 0.79212 0.37601 -0.01638 -0.03226 93 8 H 1S -0.07699 -0.02242 -0.02327 -0.07447 -0.16686 94 2S 0.30123 -0.14701 -0.10210 0.08451 0.06074 95 9 H 1S 0.00044 0.09946 -0.05111 0.01342 -0.24430 96 2S -0.18032 0.09675 0.13644 -0.00318 -0.02237 97 10 H 1S -0.02197 0.10365 -0.05070 -0.01923 0.02889 98 2S -0.53548 -0.79212 -0.37601 -0.01638 0.03226 99 11 H 1S 0.10815 -0.02614 -0.03137 -0.02497 0.01762 100 2S 0.22631 0.95186 0.54060 0.04940 -0.10115 101 12 H 1S 0.10815 0.02614 0.03137 -0.02497 -0.01762 102 2S 0.22631 -0.95186 -0.54060 0.04940 0.10115 103 13 H 1S -0.07699 0.02242 0.02327 -0.07447 0.16686 104 2S 0.30123 0.14701 0.10210 0.08451 -0.06074 105 14 H 1S 0.00044 -0.09946 0.05111 0.01342 0.24430 106 2S -0.18032 -0.09675 -0.13644 -0.00318 0.02237 41 42 43 44 45 V V V V V Eigenvalues -- 0.55217 0.58234 0.58619 0.60159 0.60877 1 1 C 1S 0.00576 -0.03803 -0.01056 -0.04843 0.02195 2 2S 0.19223 -0.13151 -0.25512 -0.07448 0.06840 3 2PX 0.04022 0.20514 0.37672 -0.16537 0.03591 4 2PY -0.13646 -0.08788 0.04304 -0.10067 0.09179 5 2PZ 0.01345 -0.31885 0.11850 -0.12132 -0.54988 6 3S -0.07029 0.18507 -0.66836 0.59740 0.02329 7 3PX -0.05281 -0.57111 -0.24513 -0.10708 0.05425 8 3PY 0.04053 -0.06900 0.36179 -0.32562 -0.32767 9 3PZ 0.00284 0.19126 -0.14499 0.20683 0.61900 10 4XX 0.08638 -0.05091 -0.05687 -0.06719 0.03113 11 4YY -0.03641 -0.04895 -0.05142 -0.04576 0.05681 12 4ZZ -0.00344 0.03537 0.02924 0.03189 -0.03661 13 4XY -0.02033 0.00290 0.01471 0.01338 -0.00797 14 4XZ 0.02006 -0.00191 -0.00990 -0.01495 0.02159 15 4YZ 0.00099 0.02302 0.01028 0.03377 0.01920 16 2 C 1S -0.00763 0.01439 0.01241 0.00050 -0.00363 17 2S 0.16961 -0.08446 -0.14901 -0.04730 0.06753 18 2PX -0.39868 0.16180 0.20373 0.37521 -0.20384 19 2PY -0.00071 -0.38526 -0.00910 -0.28979 0.10708 20 2PZ -0.08080 -0.10956 0.12465 0.25643 -0.09007 21 3S -0.11646 0.53625 0.52189 -0.35643 -0.25358 22 3PX 0.44843 -0.12770 -0.46869 -0.40607 0.31257 23 3PY 0.01033 0.61721 -0.08050 0.54838 -0.15657 24 3PZ 0.02096 0.29958 -0.23924 -0.34563 0.00961 25 4XX -0.01098 0.01352 0.00335 -0.02191 0.00315 26 4YY 0.03055 0.04413 0.00647 -0.04378 -0.00935 27 4ZZ 0.00566 -0.03531 -0.00726 0.04760 0.00037 28 4XY -0.05805 -0.00835 -0.01924 0.00169 0.02786 29 4XZ 0.02759 0.01305 0.00188 0.00295 0.01228 30 4YZ 0.01220 0.03544 -0.00145 0.01367 -0.00201 31 3 C 1S -0.00763 0.01439 -0.01241 -0.00050 -0.00363 32 2S 0.16961 -0.08446 0.14901 0.04730 0.06753 33 2PX -0.39868 0.16180 -0.20373 -0.37521 -0.20384 34 2PY 0.00071 0.38526 -0.00910 -0.28979 -0.10708 35 2PZ 0.08080 0.10956 0.12465 0.25643 0.09007 36 3S -0.11646 0.53625 -0.52189 0.35643 -0.25358 37 3PX 0.44843 -0.12770 0.46869 0.40607 0.31257 38 3PY -0.01033 -0.61721 -0.08050 0.54838 0.15657 39 3PZ -0.02096 -0.29958 -0.23924 -0.34563 -0.00961 40 4XX -0.01098 0.01352 -0.00335 0.02191 0.00315 41 4YY 0.03055 0.04413 -0.00647 0.04378 -0.00935 42 4ZZ 0.00566 -0.03531 0.00726 -0.04760 0.00037 43 4XY 0.05805 0.00835 -0.01924 0.00169 -0.02786 44 4XZ -0.02759 -0.01305 0.00188 0.00295 -0.01228 45 4YZ 0.01220 0.03544 0.00145 -0.01367 -0.00201 46 4 C 1S 0.00576 -0.03803 0.01056 0.04843 0.02195 47 2S 0.19223 -0.13151 0.25512 0.07448 0.06840 48 2PX 0.04022 0.20514 -0.37672 0.16537 0.03591 49 2PY 0.13646 0.08788 0.04304 -0.10067 -0.09179 50 2PZ -0.01345 0.31885 0.11850 -0.12132 0.54988 51 3S -0.07029 0.18507 0.66836 -0.59740 0.02329 52 3PX -0.05281 -0.57111 0.24513 0.10708 0.05425 53 3PY -0.04053 0.06900 0.36179 -0.32562 0.32767 54 3PZ -0.00284 -0.19126 -0.14499 0.20683 -0.61900 55 4XX 0.08638 -0.05091 0.05687 0.06719 0.03113 56 4YY -0.03641 -0.04895 0.05142 0.04576 0.05681 57 4ZZ -0.00344 0.03537 -0.02924 -0.03189 -0.03661 58 4XY 0.02033 -0.00290 0.01471 0.01338 0.00797 59 4XZ -0.02006 0.00191 -0.00990 -0.01495 -0.02159 60 4YZ 0.00099 0.02302 -0.01028 -0.03377 0.01920 61 5 C 1S -0.00512 0.00052 0.05818 -0.05119 -0.00465 62 2S 0.27990 -0.29907 0.07177 0.16378 0.15557 63 2PX 0.16037 -0.13421 0.08392 0.08127 0.08590 64 2PY 0.18856 0.10678 -0.41779 0.09066 -0.04331 65 2PZ -0.00074 0.03768 -0.01523 -0.29008 0.30445 66 3S -0.24500 0.02528 -0.21858 0.48153 -0.24232 67 3PX -0.12057 -0.03254 -0.78490 0.60110 -0.04582 68 3PY -0.20029 -0.07696 0.87402 -0.05485 0.01996 69 3PZ 0.02579 -0.02269 -0.00450 0.17250 -0.35376 70 4XX -0.02996 -0.04348 0.04208 -0.02267 0.01844 71 4YY 0.06544 -0.02517 0.07644 -0.02364 0.00742 72 4ZZ 0.00681 0.00993 -0.04617 0.03154 -0.00727 73 4XY -0.04599 -0.01897 -0.00837 0.00829 0.03871 74 4XZ 0.00791 0.02867 -0.01023 -0.00465 0.03019 75 4YZ -0.01106 -0.00195 -0.02137 -0.00947 -0.01328 76 6 C 1S -0.00512 0.00052 -0.05818 0.05119 -0.00465 77 2S 0.27990 -0.29907 -0.07177 -0.16378 0.15557 78 2PX 0.16037 -0.13421 -0.08392 -0.08127 0.08590 79 2PY -0.18856 -0.10678 -0.41779 0.09066 0.04331 80 2PZ 0.00074 -0.03768 -0.01523 -0.29008 -0.30445 81 3S -0.24500 0.02528 0.21858 -0.48153 -0.24232 82 3PX -0.12057 -0.03254 0.78490 -0.60110 -0.04582 83 3PY 0.20029 0.07696 0.87402 -0.05485 -0.01996 84 3PZ -0.02579 0.02269 -0.00450 0.17250 0.35376 85 4XX -0.02996 -0.04348 -0.04208 0.02267 0.01844 86 4YY 0.06544 -0.02517 -0.07644 0.02364 0.00742 87 4ZZ 0.00681 0.00993 0.04617 -0.03154 -0.00727 88 4XY 0.04599 0.01897 -0.00837 0.00829 -0.03871 89 4XZ -0.00791 -0.02867 -0.01023 -0.00465 -0.03019 90 4YZ -0.01106 -0.00195 0.02137 0.00947 -0.01328 91 7 H 1S -0.17870 -0.25458 -0.17772 -0.14981 0.22148 92 2S 0.20098 0.09466 -0.14841 0.20275 0.09738 93 8 H 1S -0.26438 -0.01796 0.01153 -0.12070 0.05752 94 2S 0.09022 0.00771 0.06643 -0.04102 -0.06666 95 9 H 1S 0.01211 -0.14630 -0.03582 -0.18151 0.02156 96 2S 0.01471 -0.10458 -0.11484 0.01274 -0.02215 97 10 H 1S -0.17870 -0.25458 0.17772 0.14981 0.22148 98 2S 0.20098 0.09466 0.14841 -0.20275 0.09738 99 11 H 1S -0.19807 -0.16026 0.25096 -0.13037 0.13595 100 2S 0.19408 -0.01117 -0.15483 0.30549 -0.01709 101 12 H 1S -0.19807 -0.16026 -0.25096 0.13037 0.13595 102 2S 0.19408 -0.01117 0.15483 -0.30549 -0.01709 103 13 H 1S -0.26438 -0.01796 -0.01153 0.12070 0.05752 104 2S 0.09022 0.00771 -0.06643 0.04102 -0.06666 105 14 H 1S 0.01211 -0.14630 0.03582 0.18151 0.02156 106 2S 0.01471 -0.10458 0.11484 -0.01274 -0.02215 46 47 48 49 50 V V V V V Eigenvalues -- 0.63739 0.64308 0.64833 0.66196 0.72455 1 1 C 1S 0.04223 0.02092 0.00729 -0.00702 0.02024 2 2S -0.35330 -0.23917 0.05056 -0.04330 0.03429 3 2PX 0.16186 -0.07925 -0.02092 0.07542 0.26651 4 2PY 0.20544 0.21092 0.18052 -0.06290 0.07449 5 2PZ 0.01521 -0.12676 -0.01730 -0.50420 -0.28883 6 3S 0.43378 0.66004 0.30514 -0.30381 0.36627 7 3PX 0.19283 0.20914 -0.11544 -0.11829 0.29754 8 3PY -0.08960 -0.57130 -0.75243 0.24459 -0.52013 9 3PZ -0.01807 0.21584 -0.05531 0.71960 0.87965 10 4XX 0.05392 0.00565 0.01786 -0.01876 0.05260 11 4YY -0.01918 0.02735 0.04207 -0.01345 0.04266 12 4ZZ -0.02734 -0.03047 -0.02074 0.00908 -0.04516 13 4XY 0.02289 -0.04342 -0.00903 -0.00108 0.01770 14 4XZ 0.01003 0.00806 0.00480 -0.02012 -0.01082 15 4YZ -0.00506 0.02714 -0.03139 0.00599 0.03439 16 2 C 1S -0.00925 -0.03215 0.00435 -0.01172 0.02634 17 2S 0.06733 0.34624 0.03345 0.07773 -0.10861 18 2PX -0.15695 -0.42831 -0.20850 0.10806 -0.19241 19 2PY 0.17627 -0.45962 -0.11593 -0.23975 0.24567 20 2PZ -0.03531 -0.09269 -0.42529 -0.02073 0.36307 21 3S -0.25288 -1.25899 0.21974 -0.17252 0.18280 22 3PX 0.33983 1.32055 0.51971 -0.27734 1.00744 23 3PY -0.29059 1.17335 0.29344 0.41024 -0.95725 24 3PZ 0.22677 0.36746 1.00284 -0.01349 -0.89443 25 4XX -0.00313 0.00842 0.02241 0.01518 -0.03974 26 4YY 0.00800 -0.05186 0.03999 -0.00854 0.00836 27 4ZZ -0.00066 0.03593 -0.04793 -0.00611 0.04704 28 4XY 0.00458 0.00479 0.04244 0.01059 -0.02158 29 4XZ -0.00269 0.02227 0.01227 -0.00647 0.04499 30 4YZ -0.00472 -0.00600 0.03996 -0.02676 0.04416 31 3 C 1S -0.00925 0.03215 0.00435 0.01172 -0.02634 32 2S 0.06733 -0.34624 0.03345 -0.07773 0.10861 33 2PX -0.15695 0.42831 -0.20850 -0.10806 0.19241 34 2PY -0.17627 -0.45962 0.11593 -0.23975 0.24567 35 2PZ 0.03531 -0.09269 0.42529 -0.02073 0.36307 36 3S -0.25288 1.25899 0.21974 0.17252 -0.18280 37 3PX 0.33983 -1.32055 0.51971 0.27734 -1.00744 38 3PY 0.29059 1.17335 -0.29344 0.41024 -0.95725 39 3PZ -0.22677 0.36746 -1.00284 -0.01349 -0.89443 40 4XX -0.00313 -0.00842 0.02241 -0.01518 0.03974 41 4YY 0.00800 0.05186 0.03999 0.00854 -0.00836 42 4ZZ -0.00066 -0.03593 -0.04793 0.00611 -0.04704 43 4XY -0.00458 0.00479 -0.04244 0.01059 -0.02158 44 4XZ 0.00269 0.02227 -0.01227 -0.00647 0.04499 45 4YZ -0.00472 0.00600 0.03996 0.02676 -0.04416 46 4 C 1S 0.04223 -0.02092 0.00729 0.00702 -0.02024 47 2S -0.35330 0.23917 0.05056 0.04330 -0.03429 48 2PX 0.16186 0.07925 -0.02092 -0.07542 -0.26651 49 2PY -0.20544 0.21092 -0.18052 -0.06290 0.07449 50 2PZ -0.01521 -0.12676 0.01730 -0.50420 -0.28883 51 3S 0.43378 -0.66004 0.30514 0.30381 -0.36627 52 3PX 0.19283 -0.20914 -0.11544 0.11829 -0.29754 53 3PY 0.08960 -0.57130 0.75243 0.24459 -0.52013 54 3PZ 0.01807 0.21584 0.05531 0.71960 0.87965 55 4XX 0.05392 -0.00565 0.01786 0.01876 -0.05260 56 4YY -0.01918 -0.02735 0.04207 0.01345 -0.04266 57 4ZZ -0.02734 0.03047 -0.02074 -0.00908 0.04516 58 4XY -0.02289 -0.04342 0.00903 -0.00108 0.01770 59 4XZ -0.01003 0.00806 -0.00480 -0.02012 -0.01082 60 4YZ -0.00506 -0.02714 -0.03139 -0.00599 -0.03439 61 5 C 1S -0.05302 0.03320 0.00286 0.00568 0.01200 62 2S -0.43983 -0.02300 0.10662 0.03425 -0.15299 63 2PX 0.23039 -0.04160 -0.07266 0.11023 -0.22266 64 2PY -0.36752 -0.17242 -0.08151 0.04963 0.07966 65 2PZ -0.00857 -0.19081 -0.43908 0.49166 0.00442 66 3S 0.77425 0.13764 -0.55394 -0.17047 0.62924 67 3PX -0.20510 -0.08240 -0.04150 -0.35803 0.30701 68 3PY 0.21005 0.18997 0.18249 -0.03536 0.68026 69 3PZ 0.02498 0.19379 0.60635 -0.63356 -0.27830 70 4XX -0.12210 0.03494 0.00111 0.00242 0.02287 71 4YY -0.09547 0.00853 0.01173 0.01145 -0.00112 72 4ZZ 0.05674 -0.01505 -0.00344 -0.01081 -0.01124 73 4XY 0.01862 0.00833 0.02245 0.00419 -0.02671 74 4XZ 0.01523 -0.03846 -0.01446 0.00141 -0.02001 75 4YZ 0.02529 -0.02378 -0.00479 0.03483 -0.01662 76 6 C 1S -0.05302 -0.03320 0.00286 -0.00568 -0.01200 77 2S -0.43983 0.02300 0.10662 -0.03425 0.15299 78 2PX 0.23039 0.04160 -0.07266 -0.11023 0.22266 79 2PY 0.36752 -0.17242 0.08151 0.04963 0.07966 80 2PZ 0.00857 -0.19081 0.43908 0.49166 0.00442 81 3S 0.77425 -0.13764 -0.55394 0.17047 -0.62924 82 3PX -0.20510 0.08240 -0.04150 0.35803 -0.30701 83 3PY -0.21005 0.18997 -0.18249 -0.03536 0.68026 84 3PZ -0.02498 0.19379 -0.60635 -0.63356 -0.27830 85 4XX -0.12210 -0.03494 0.00111 -0.00242 -0.02287 86 4YY -0.09547 -0.00853 0.01173 -0.01145 0.00112 87 4ZZ 0.05674 0.01505 -0.00344 0.01081 0.01124 88 4XY -0.01862 0.00833 -0.02245 0.00419 -0.02671 89 4XZ -0.01523 -0.03846 0.01446 0.00141 -0.02001 90 4YZ 0.02529 0.02378 -0.00479 -0.03483 0.01662 91 7 H 1S 0.02264 0.01117 0.16228 -0.07689 0.17664 92 2S -0.01976 0.04779 0.26039 -0.04425 0.22463 93 8 H 1S -0.07733 -0.17067 0.00805 0.06528 -0.12000 94 2S -0.00826 -0.44376 -0.16087 -0.06161 -0.07368 95 9 H 1S -0.07556 0.05739 -0.14315 0.11148 -0.29932 96 2S -0.09768 0.29152 -0.32091 -0.00966 -0.14099 97 10 H 1S 0.02264 -0.01117 0.16228 0.07689 -0.17664 98 2S -0.01976 -0.04779 0.26039 0.04425 -0.22463 99 11 H 1S -0.34949 0.13026 0.15097 0.04573 0.01519 100 2S -0.05141 -0.21825 0.00033 -0.08394 0.20787 101 12 H 1S -0.34949 -0.13026 0.15097 -0.04573 -0.01519 102 2S -0.05141 0.21825 0.00033 0.08394 -0.20787 103 13 H 1S -0.07733 0.17067 0.00805 -0.06528 0.12000 104 2S -0.00826 0.44376 -0.16087 0.06161 0.07368 105 14 H 1S -0.07556 -0.05739 -0.14315 -0.11148 0.29932 106 2S -0.09768 -0.29152 -0.32091 0.00966 0.14099 51 52 53 54 55 V V V V V Eigenvalues -- 0.73461 0.76570 0.83398 0.85022 0.85167 1 1 C 1S 0.00279 -0.02422 0.01327 0.03679 0.01781 2 2S -0.01926 -0.43832 0.23219 -0.01110 -0.16918 3 2PX -0.02481 -0.54664 0.22216 0.34406 -0.08393 4 2PY -0.16497 0.17517 0.12295 -0.32057 -0.45081 5 2PZ -0.39780 -0.10257 0.03266 0.17363 -0.01472 6 3S -0.07417 1.04650 0.13325 -0.86670 -0.13410 7 3PX 0.19887 1.38525 -0.95334 -1.40536 0.46855 8 3PY 0.60324 -0.49819 -1.15012 1.12612 1.68976 9 3PZ 1.04613 0.18297 -0.24026 -0.49762 -0.20962 10 4XX 0.00099 -0.04258 0.00331 -0.04995 -0.03523 11 4YY -0.01740 -0.07227 0.10123 0.09914 0.02087 12 4ZZ 0.00118 0.01883 -0.03113 -0.03251 -0.02187 13 4XY -0.00020 -0.04930 0.06581 0.01575 -0.02718 14 4XZ -0.01517 0.01166 -0.00171 0.02859 -0.02355 15 4YZ 0.00258 0.00924 -0.01325 -0.01189 0.01241 16 2 C 1S -0.00700 -0.02799 0.00116 0.01159 -0.00840 17 2S 0.03113 0.00335 0.02928 -0.08066 0.00345 18 2PX 0.03220 -0.10766 0.25810 -0.02275 0.24088 19 2PY 0.13505 0.24991 -0.20273 -0.34108 0.25958 20 2PZ 0.30554 -0.00099 -0.35171 0.25812 -0.51061 21 3S -0.48320 -0.79068 -0.63875 0.62222 0.04181 22 3PX -0.18756 0.80097 -0.73675 -0.72582 -0.77829 23 3PY -0.36725 -0.51070 1.31571 1.46872 -0.79269 24 3PZ -0.96014 0.41408 0.84085 -0.36689 1.27052 25 4XX -0.01508 -0.03724 0.00000 0.08743 -0.02805 26 4YY -0.03053 0.00132 -0.04799 -0.01906 -0.03199 27 4ZZ 0.03119 -0.00836 0.04012 -0.05450 0.05318 28 4XY -0.02070 0.04594 -0.01783 0.01744 -0.04568 29 4XZ -0.01282 -0.02111 0.02265 -0.02649 0.03426 30 4YZ -0.02554 0.01801 0.02587 -0.01021 -0.00175 31 3 C 1S -0.00700 -0.02799 -0.00116 -0.01159 -0.00840 32 2S 0.03113 0.00335 -0.02928 0.08066 0.00345 33 2PX 0.03220 -0.10766 -0.25810 0.02275 0.24088 34 2PY -0.13505 -0.24991 -0.20273 -0.34108 -0.25958 35 2PZ -0.30554 0.00099 -0.35171 0.25812 0.51061 36 3S -0.48320 -0.79068 0.63875 -0.62222 0.04181 37 3PX -0.18756 0.80097 0.73675 0.72582 -0.77829 38 3PY 0.36725 0.51070 1.31571 1.46872 0.79269 39 3PZ 0.96014 -0.41408 0.84085 -0.36689 -1.27052 40 4XX -0.01508 -0.03724 0.00000 -0.08743 -0.02805 41 4YY -0.03053 0.00132 0.04799 0.01906 -0.03199 42 4ZZ 0.03119 -0.00836 -0.04012 0.05450 0.05318 43 4XY 0.02070 -0.04594 -0.01783 0.01744 0.04568 44 4XZ 0.01282 0.02111 0.02265 -0.02649 -0.03426 45 4YZ -0.02554 0.01801 -0.02587 0.01021 -0.00175 46 4 C 1S 0.00279 -0.02422 -0.01327 -0.03679 0.01781 47 2S -0.01926 -0.43832 -0.23219 0.01110 -0.16918 48 2PX -0.02481 -0.54664 -0.22216 -0.34406 -0.08393 49 2PY 0.16497 -0.17517 0.12295 -0.32057 0.45081 50 2PZ 0.39780 0.10257 0.03266 0.17363 0.01472 51 3S -0.07417 1.04650 -0.13325 0.86670 -0.13410 52 3PX 0.19887 1.38525 0.95334 1.40536 0.46855 53 3PY -0.60324 0.49819 -1.15012 1.12612 -1.68976 54 3PZ -1.04613 -0.18297 -0.24026 -0.49762 0.20962 55 4XX 0.00099 -0.04258 -0.00331 0.04995 -0.03523 56 4YY -0.01740 -0.07227 -0.10123 -0.09914 0.02087 57 4ZZ 0.00118 0.01883 0.03113 0.03251 -0.02187 58 4XY 0.00020 0.04930 0.06581 0.01575 0.02718 59 4XZ 0.01517 -0.01166 -0.00171 0.02859 0.02355 60 4YZ 0.00258 0.00924 0.01325 0.01189 0.01241 61 5 C 1S 0.00203 0.02377 -0.02193 0.00876 -0.00217 62 2S -0.00699 -0.17875 -0.11633 -0.04552 -0.13803 63 2PX -0.00028 -0.17650 -0.47357 0.02888 -0.11524 64 2PY -0.03941 0.18922 -0.20766 0.28339 -0.01225 65 2PZ -0.52685 0.04446 0.07297 -0.06399 0.01512 66 3S 0.38394 0.58622 1.95666 -0.47089 0.88091 67 3PX 0.11705 0.16190 2.05054 -0.69736 0.65996 68 3PY 0.06650 -0.49409 1.22606 -1.29495 0.03099 69 3PZ 1.26918 -0.08897 -0.28863 0.32966 -0.09085 70 4XX 0.00294 0.00999 -0.02185 -0.01213 0.03384 71 4YY 0.00175 0.02437 0.04553 -0.02127 -0.03298 72 4ZZ 0.00022 -0.02389 0.00077 0.00686 -0.00165 73 4XY -0.02596 -0.04238 -0.04919 -0.04946 -0.03218 74 4XZ 0.00057 0.00944 0.01985 -0.01824 -0.00258 75 4YZ -0.00466 -0.00275 0.02524 0.01799 0.00367 76 6 C 1S 0.00203 0.02377 0.02193 -0.00876 -0.00217 77 2S -0.00699 -0.17875 0.11633 0.04552 -0.13803 78 2PX -0.00028 -0.17650 0.47357 -0.02888 -0.11524 79 2PY 0.03941 -0.18922 -0.20766 0.28339 0.01225 80 2PZ 0.52685 -0.04446 0.07297 -0.06399 -0.01512 81 3S 0.38394 0.58622 -1.95666 0.47089 0.88091 82 3PX 0.11705 0.16190 -2.05054 0.69736 0.65996 83 3PY -0.06650 0.49409 1.22606 -1.29495 -0.03099 84 3PZ -1.26918 0.08897 -0.28863 0.32966 0.09085 85 4XX 0.00294 0.00999 0.02185 0.01213 0.03384 86 4YY 0.00175 0.02437 -0.04553 0.02127 -0.03298 87 4ZZ 0.00022 -0.02389 -0.00077 -0.00686 -0.00165 88 4XY 0.02596 0.04238 -0.04919 -0.04946 0.03218 89 4XZ -0.00057 -0.00944 0.01985 -0.01824 0.00258 90 4YZ -0.00466 -0.00275 -0.02524 -0.01799 0.00367 91 7 H 1S -0.03466 -0.23587 0.16990 0.43566 0.21789 92 2S -0.23057 0.24526 0.36849 -0.93892 -1.22652 93 8 H 1S 0.04116 -0.21491 -0.16733 0.25465 -0.28583 94 2S 0.05136 -0.17615 0.43696 -0.61663 1.16624 95 9 H 1S 0.04096 -0.26593 -0.19014 0.14290 0.28532 96 2S 0.39269 -0.17505 0.60933 -0.47331 -0.93746 97 10 H 1S -0.03466 -0.23587 -0.16990 -0.43566 0.21789 98 2S -0.23057 0.24526 -0.36849 0.93892 -1.22652 99 11 H 1S -0.05229 0.07140 -0.27883 -0.02868 -0.06384 100 2S -0.01300 -0.03158 1.38514 -0.54637 0.27111 101 12 H 1S -0.05229 0.07140 0.27883 0.02868 -0.06384 102 2S -0.01300 -0.03158 -1.38514 0.54637 0.27111 103 13 H 1S 0.04116 -0.21491 0.16733 -0.25465 -0.28583 104 2S 0.05136 -0.17615 -0.43696 0.61663 1.16624 105 14 H 1S 0.04096 -0.26593 0.19014 -0.14290 0.28532 106 2S 0.39269 -0.17505 -0.60933 0.47331 -0.93746 56 57 58 59 60 V V V V V Eigenvalues -- 0.86527 0.87668 0.90948 0.91247 0.94335 1 1 C 1S 0.00452 0.01856 -0.00219 0.01515 -0.00641 2 2S -0.39665 -0.09409 -0.26696 -0.14987 -0.41761 3 2PX -0.27575 -0.02815 -0.11954 0.09999 -0.09775 4 2PY -0.18233 -0.31249 -0.56609 -0.19462 -0.37102 5 2PZ -0.00841 0.04895 -0.04571 0.03162 0.06570 6 3S 1.18335 -0.26509 -0.02841 0.56250 0.80714 7 3PX 1.23664 0.14731 0.83395 -0.83174 0.41319 8 3PY 0.17410 1.17766 1.61685 0.33324 0.58030 9 3PZ 0.26868 -0.21501 0.08718 -0.20368 -0.09233 10 4XX -0.06535 -0.03271 -0.06804 -0.00449 -0.08915 11 4YY 0.03182 0.01597 0.04117 0.02178 0.03052 12 4ZZ -0.01970 -0.01330 -0.03983 -0.02684 -0.01673 13 4XY -0.00155 -0.02580 -0.05158 0.01200 -0.00537 14 4XZ -0.00540 0.02780 -0.03177 0.04358 0.00122 15 4YZ -0.00952 -0.02635 0.00726 -0.03338 -0.02199 16 2 C 1S -0.01147 -0.00117 0.01121 -0.02298 -0.00160 17 2S 0.04461 -0.08231 -0.26776 0.59988 -0.32457 18 2PX -0.17041 -0.16190 -0.07081 0.20217 -0.38706 19 2PY 0.06188 -0.07182 0.10378 0.07208 -0.18491 20 2PZ 0.27203 0.17345 -0.34057 0.21676 0.06747 21 3S -0.31066 0.44620 0.89031 -0.68401 0.68289 22 3PX 0.65738 0.18220 0.34226 -0.54520 0.63752 23 3PY -0.89373 0.11758 -0.59864 0.09869 0.18727 24 3PZ -0.51327 -0.21859 0.43868 -0.34067 -0.10174 25 4XX -0.00940 0.07080 -0.02676 0.04645 0.00391 26 4YY 0.04107 -0.01147 -0.04391 0.10077 -0.04448 27 4ZZ -0.03913 -0.06304 0.05412 -0.06193 -0.02048 28 4XY 0.03813 0.03794 0.01145 -0.06196 0.05697 29 4XZ -0.03782 -0.01842 0.06338 -0.00437 -0.01956 30 4YZ -0.03420 0.01315 0.03714 0.06055 -0.00111 31 3 C 1S 0.01147 -0.00117 -0.01121 -0.02298 -0.00160 32 2S -0.04461 -0.08231 0.26776 0.59988 -0.32457 33 2PX 0.17041 -0.16190 0.07081 0.20217 -0.38706 34 2PY 0.06188 0.07182 0.10378 -0.07208 0.18491 35 2PZ 0.27203 -0.17345 -0.34057 -0.21676 -0.06747 36 3S 0.31066 0.44620 -0.89031 -0.68401 0.68289 37 3PX -0.65738 0.18220 -0.34226 -0.54520 0.63752 38 3PY -0.89373 -0.11758 -0.59864 -0.09869 -0.18727 39 3PZ -0.51327 0.21859 0.43868 0.34067 0.10174 40 4XX 0.00940 0.07080 0.02676 0.04645 0.00391 41 4YY -0.04107 -0.01147 0.04391 0.10077 -0.04448 42 4ZZ 0.03913 -0.06304 -0.05412 -0.06193 -0.02048 43 4XY 0.03813 -0.03794 0.01145 0.06196 -0.05697 44 4XZ -0.03782 0.01842 0.06338 0.00437 0.01956 45 4YZ 0.03420 0.01315 -0.03714 0.06055 -0.00111 46 4 C 1S -0.00452 0.01856 0.00219 0.01515 -0.00641 47 2S 0.39665 -0.09409 0.26696 -0.14987 -0.41761 48 2PX 0.27575 -0.02815 0.11954 0.09999 -0.09775 49 2PY -0.18233 0.31249 -0.56609 0.19462 0.37102 50 2PZ -0.00841 -0.04895 -0.04571 -0.03162 -0.06570 51 3S -1.18335 -0.26509 0.02841 0.56250 0.80714 52 3PX -1.23664 0.14731 -0.83395 -0.83174 0.41319 53 3PY 0.17410 -1.17766 1.61685 -0.33324 -0.58030 54 3PZ 0.26868 0.21501 0.08718 0.20368 0.09233 55 4XX 0.06535 -0.03271 0.06804 -0.00449 -0.08915 56 4YY -0.03182 0.01597 -0.04117 0.02178 0.03052 57 4ZZ 0.01970 -0.01330 0.03983 -0.02684 -0.01673 58 4XY -0.00155 0.02580 -0.05158 -0.01200 0.00537 59 4XZ -0.00540 -0.02780 -0.03177 -0.04358 -0.00122 60 4YZ 0.00952 -0.02635 -0.00726 -0.03338 -0.02199 61 5 C 1S -0.02529 -0.02269 -0.00860 0.00685 -0.00414 62 2S 0.28103 0.36396 0.06180 -0.03489 -0.50563 63 2PX -0.36864 -0.48573 0.27321 0.15836 0.24012 64 2PY -0.38130 -0.25946 -0.11156 0.02991 0.20443 65 2PZ 0.11943 0.10778 -0.01193 -0.00255 -0.01940 66 3S -0.11199 -0.52450 -0.73214 -0.50762 1.30770 67 3PX 1.11969 1.37167 -1.38575 -0.37299 -0.23936 68 3PY 1.86141 0.56668 0.51846 0.31542 -0.40240 69 3PZ -0.38885 -0.35622 -0.01553 -0.07781 0.00550 70 4XX -0.04507 -0.00478 -0.05892 0.02912 0.01302 71 4YY 0.05430 0.01385 0.01273 -0.02348 -0.06439 72 4ZZ 0.03737 0.04177 0.01818 -0.02435 -0.02298 73 4XY -0.01509 -0.09684 0.00720 0.06368 0.02789 74 4XZ 0.00531 0.02075 0.01866 -0.00678 -0.01354 75 4YZ -0.01261 0.00447 -0.01015 -0.00889 0.00283 76 6 C 1S 0.02529 -0.02269 0.00860 0.00685 -0.00414 77 2S -0.28103 0.36396 -0.06180 -0.03489 -0.50563 78 2PX 0.36864 -0.48573 -0.27321 0.15836 0.24012 79 2PY -0.38130 0.25946 -0.11156 -0.02991 -0.20443 80 2PZ 0.11943 -0.10778 -0.01193 0.00255 0.01940 81 3S 0.11199 -0.52450 0.73214 -0.50762 1.30770 82 3PX -1.11969 1.37167 1.38575 -0.37299 -0.23936 83 3PY 1.86141 -0.56669 0.51846 -0.31542 0.40240 84 3PZ -0.38885 0.35622 -0.01553 0.07781 -0.00550 85 4XX 0.04507 -0.00478 0.05892 0.02912 0.01302 86 4YY -0.05430 0.01385 -0.01273 -0.02348 -0.06439 87 4ZZ -0.03737 0.04177 -0.01818 -0.02435 -0.02298 88 4XY -0.01509 0.09684 0.00720 -0.06368 -0.02789 89 4XZ 0.00531 -0.02075 0.01866 0.00678 0.01354 90 4YZ 0.01261 0.00447 0.01015 -0.00889 0.00283 91 7 H 1S 0.06163 0.23594 0.26419 0.24143 0.25283 92 2S -0.51901 -0.87787 -1.32537 -0.53287 -0.84372 93 8 H 1S 0.16177 0.14973 -0.17224 -0.30411 0.29216 94 2S -0.34469 -0.52587 0.16493 0.60975 -0.90552 95 9 H 1S 0.22607 -0.26078 -0.35602 -0.53253 0.03556 96 2S -0.53773 0.32982 0.89903 0.89522 -0.13323 97 10 H 1S -0.06163 0.23594 -0.26419 0.24143 0.25283 98 2S 0.51901 -0.87787 1.32537 -0.53287 -0.84372 99 11 H 1S -0.30618 -0.35661 0.03068 0.24496 0.23695 100 2S 1.44874 1.44557 -0.40150 -0.34313 -0.75159 101 12 H 1S 0.30618 -0.35661 -0.03068 0.24496 0.23695 102 2S -1.44874 1.44557 0.40150 -0.34313 -0.75159 103 13 H 1S -0.16177 0.14973 0.17224 -0.30411 0.29216 104 2S 0.34469 -0.52587 -0.16493 0.60975 -0.90552 105 14 H 1S -0.22607 -0.26078 0.35602 -0.53253 0.03556 106 2S 0.53773 0.32982 -0.89903 0.89522 -0.13323 61 62 63 64 65 V V V V V Eigenvalues -- 0.95276 0.96498 1.06332 1.06650 1.08637 1 1 C 1S 0.00435 0.01602 -0.00701 0.02441 0.00416 2 2S -0.44538 0.63271 -0.42425 0.91657 0.08924 3 2PX 0.11930 -0.15621 -0.11368 -0.24283 0.02356 4 2PY -0.17933 -0.06052 0.39875 0.01697 0.06618 5 2PZ 0.03246 0.00729 -0.05380 -0.01063 0.00978 6 3S 2.14109 -2.56790 -0.70253 -3.46215 -0.55761 7 3PX -0.91960 1.14744 1.68896 1.97992 -1.73476 8 3PY 0.28111 0.18521 -1.57250 -0.04298 -0.26175 9 3PZ -0.16522 0.19813 0.39433 0.18429 0.17005 10 4XX 0.03264 0.01178 -0.13788 -0.00256 0.00213 11 4YY -0.03400 0.10236 0.03943 0.10497 0.07131 12 4ZZ -0.03369 -0.02460 0.04814 0.01187 -0.04451 13 4XY -0.00332 -0.04441 -0.01987 -0.06097 -0.04111 14 4XZ 0.00222 0.00882 0.04453 0.00299 -0.10537 15 4YZ -0.00016 -0.00954 -0.02368 -0.03456 0.05535 16 2 C 1S -0.02267 -0.00964 0.00739 0.01582 -0.03168 17 2S 0.66950 0.38963 0.14832 0.37855 -0.38963 18 2PX 0.25853 0.13765 0.12164 0.02727 -0.15736 19 2PY 0.18461 0.02938 0.17040 -0.00530 -0.16898 20 2PZ 0.02502 0.22136 -0.03983 0.04012 0.23348 21 3S -1.35476 -0.99490 -1.73629 -1.15972 2.02137 22 3PX -0.34497 -0.16728 0.44148 0.04365 0.26129 23 3PY -0.16289 -0.09888 -0.34031 -0.23669 1.45981 24 3PZ -0.00143 -0.43553 0.37336 -0.09596 -1.57030 25 4XX 0.03567 0.04619 0.00834 0.07181 -0.07357 26 4YY 0.03037 0.02584 -0.06130 0.02185 -0.01060 27 4ZZ 0.00115 -0.02552 0.04291 -0.02181 0.02881 28 4XY -0.04169 -0.01343 0.04312 0.01745 -0.00816 29 4XZ 0.06441 0.04173 -0.04858 0.02057 0.16798 30 4YZ 0.02663 0.00605 0.09738 0.00838 0.01014 31 3 C 1S 0.02267 0.00964 -0.00739 0.01582 -0.03168 32 2S -0.66950 -0.38963 -0.14832 0.37855 -0.38963 33 2PX -0.25853 -0.13765 -0.12164 0.02727 -0.15736 34 2PY 0.18461 0.02938 0.17040 0.00530 0.16898 35 2PZ 0.02502 0.22136 -0.03983 -0.04012 -0.23348 36 3S 1.35476 0.99490 1.73629 -1.15972 2.02137 37 3PX 0.34497 0.16728 -0.44148 0.04365 0.26129 38 3PY -0.16289 -0.09888 -0.34031 0.23669 -1.45981 39 3PZ -0.00143 -0.43553 0.37336 0.09596 1.57030 40 4XX -0.03567 -0.04619 -0.00834 0.07181 -0.07357 41 4YY -0.03037 -0.02584 0.06130 0.02185 -0.01060 42 4ZZ -0.00115 0.02552 -0.04291 -0.02181 0.02881 43 4XY -0.04169 -0.01343 0.04312 -0.01745 0.00816 44 4XZ 0.06441 0.04173 -0.04858 -0.02057 -0.16798 45 4YZ -0.02663 -0.00605 -0.09738 0.00838 0.01014 46 4 C 1S -0.00435 -0.01602 0.00701 0.02441 0.00416 47 2S 0.44538 -0.63271 0.42425 0.91657 0.08924 48 2PX -0.11930 0.15621 0.11368 -0.24283 0.02356 49 2PY -0.17933 -0.06052 0.39875 -0.01697 -0.06618 50 2PZ 0.03246 0.00729 -0.05380 0.01063 -0.00978 51 3S -2.14109 2.56790 0.70253 -3.46215 -0.55761 52 3PX 0.91960 -1.14744 -1.68896 1.97992 -1.73476 53 3PY 0.28111 0.18521 -1.57250 0.04298 0.26175 54 3PZ -0.16522 0.19813 0.39433 -0.18429 -0.17005 55 4XX -0.03264 -0.01178 0.13788 -0.00256 0.00213 56 4YY 0.03400 -0.10236 -0.03943 0.10497 0.07131 57 4ZZ 0.03369 0.02460 -0.04814 0.01187 -0.04451 58 4XY -0.00332 -0.04441 -0.01987 0.06097 0.04111 59 4XZ 0.00222 0.00882 0.04453 -0.00299 0.10537 60 4YZ 0.00016 0.00954 0.02368 -0.03456 0.05535 61 5 C 1S 0.01102 -0.02341 0.00558 -0.02539 0.00240 62 2S 0.24301 -0.61885 0.30872 -0.81525 -0.21316 63 2PX -0.14838 0.33028 0.24297 -0.12847 -0.26433 64 2PY 0.21761 -0.37379 0.04938 0.22643 -0.13654 65 2PZ -0.00661 0.02927 -0.00923 0.00629 0.01650 66 3S -0.70586 1.85125 0.05590 3.74139 -1.20869 67 3PX 1.15808 -1.78968 -1.76883 0.87733 0.29118 68 3PY -1.78974 2.66543 1.81175 -1.52502 0.89222 69 3PZ 0.16536 -0.27029 -0.20759 0.00857 0.09117 70 4XX 0.06774 -0.12343 0.03654 -0.05662 0.02591 71 4YY -0.00765 0.00812 0.03844 -0.07366 -0.05782 72 4ZZ -0.00980 0.01770 -0.04987 0.01532 0.01149 73 4XY -0.00870 0.01136 -0.03019 -0.12848 0.04921 74 4XZ -0.00501 0.01148 0.00743 0.00939 -0.04042 75 4YZ -0.00887 -0.00791 0.09655 0.02273 0.03464 76 6 C 1S -0.01102 0.02341 -0.00558 -0.02539 0.00240 77 2S -0.24301 0.61885 -0.30872 -0.81525 -0.21316 78 2PX 0.14838 -0.33028 -0.24297 -0.12847 -0.26433 79 2PY 0.21761 -0.37379 0.04938 -0.22643 0.13654 80 2PZ -0.00661 0.02927 -0.00923 -0.00629 -0.01650 81 3S 0.70586 -1.85125 -0.05591 3.74139 -1.20869 82 3PX -1.15808 1.78968 1.76883 0.87733 0.29118 83 3PY -1.78974 2.66543 1.81175 1.52502 -0.89222 84 3PZ 0.16536 -0.27029 -0.20759 -0.00857 -0.09117 85 4XX -0.06774 0.12343 -0.03654 -0.05662 0.02591 86 4YY 0.00765 -0.00812 -0.03844 -0.07366 -0.05782 87 4ZZ 0.00980 -0.01770 0.04987 0.01532 0.01149 88 4XY -0.00870 0.01136 -0.03019 0.12848 -0.04921 89 4XZ -0.00501 0.01148 0.00743 -0.00939 0.04042 90 4YZ 0.00887 0.00791 -0.09655 0.02273 0.03464 91 7 H 1S 0.10626 0.12851 0.42889 0.24073 0.11387 92 2S -0.57747 0.07806 0.61746 0.46110 0.13051 93 8 H 1S -0.53889 -0.24939 0.02102 0.03202 -0.54612 94 2S 1.01041 0.32295 0.26519 0.11544 -0.66174 95 9 H 1S 0.30753 0.22000 0.03405 -0.01641 0.16625 96 2S -0.53603 -0.71612 0.08222 0.36656 0.20428 97 10 H 1S -0.10626 -0.12851 -0.42889 0.24073 0.11387 98 2S 0.57747 -0.07806 -0.61746 0.46110 0.13051 99 11 H 1S 0.10500 -0.06841 -0.16851 -0.20698 0.15662 100 2S 0.10950 -0.41714 -0.28336 -0.27663 0.34003 101 12 H 1S -0.10500 0.06841 0.16851 -0.20698 0.15662 102 2S -0.10950 0.41714 0.28336 -0.27663 0.34003 103 13 H 1S 0.53889 0.24939 -0.02102 0.03202 -0.54612 104 2S -1.01041 -0.32295 -0.26519 0.11544 -0.66174 105 14 H 1S -0.30753 -0.22000 -0.03405 -0.01641 0.16625 106 2S 0.53603 0.71612 -0.08222 0.36656 0.20428 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 -0.02045 0.01951 -0.00404 -0.04329 -0.00392 2 2S -0.76788 0.08031 -0.25502 -0.69165 -0.00812 3 2PX 0.17261 0.03124 -0.11845 -0.00423 -0.14995 4 2PY 0.07885 0.10193 0.11689 0.10802 -0.09621 5 2PZ 0.00184 -0.00611 -0.07938 0.02148 0.00656 6 3S 2.49629 -0.79123 1.55058 2.95576 1.50581 7 3PX -1.28562 -0.23524 -0.30040 0.92289 0.07046 8 3PY 0.11625 -0.93165 -1.63395 -2.11156 -0.44583 9 3PZ -0.11619 0.05606 0.01705 0.49626 0.15492 10 4XX -0.01194 -0.02060 0.00983 -0.04953 -0.03226 11 4YY -0.09129 0.11030 0.00223 0.01543 -0.01613 12 4ZZ 0.01364 -0.08824 -0.02670 -0.00424 0.04077 13 4XY 0.05774 0.03340 0.04884 -0.01508 0.08163 14 4XZ 0.00322 0.01870 -0.20918 -0.18407 0.24318 15 4YZ -0.00535 0.06239 -0.21652 0.12840 -0.09351 16 2 C 1S -0.02792 -0.05818 -0.04807 0.04978 -0.04703 17 2S -0.18381 -1.06435 -0.65586 0.81049 -0.57663 18 2PX -0.08149 0.23697 0.10349 0.07411 0.00648 19 2PY 0.01546 0.04653 -0.05739 -0.13313 -0.05575 20 2PZ -0.03811 0.03385 0.03112 0.04506 0.05324 21 3S 1.06325 2.05073 1.26883 -2.94210 1.82271 22 3PX 0.24417 -0.33346 0.11723 1.02565 0.48319 23 3PY -0.20845 0.37936 0.02403 -0.23225 -0.81580 24 3PZ -0.00906 0.20592 0.13430 -0.10957 -0.30542 25 4XX -0.04701 -0.04098 -0.05361 0.02314 0.03636 26 4YY -0.00304 -0.07947 -0.01817 0.03181 -0.11432 27 4ZZ 0.00061 -0.04472 -0.03481 0.04289 -0.00045 28 4XY -0.01887 0.01872 0.03984 0.26826 -0.05156 29 4XZ -0.00869 0.02005 0.01425 0.22079 -0.12210 30 4YZ 0.01828 -0.00772 -0.01369 0.04561 0.21558 31 3 C 1S 0.02792 -0.05818 0.04807 0.04978 0.04703 32 2S 0.18381 -1.06435 0.65586 0.81049 0.57663 33 2PX 0.08149 0.23697 -0.10349 0.07411 -0.00648 34 2PY 0.01546 -0.04653 -0.05739 0.13313 -0.05575 35 2PZ -0.03811 -0.03385 0.03112 -0.04506 0.05324 36 3S -1.06325 2.05073 -1.26883 -2.94211 -1.82271 37 3PX -0.24417 -0.33346 -0.11723 1.02565 -0.48319 38 3PY -0.20845 -0.37936 0.02403 0.23225 -0.81580 39 3PZ -0.00906 -0.20592 0.13430 0.10957 -0.30542 40 4XX 0.04701 -0.04098 0.05361 0.02314 -0.03636 41 4YY 0.00304 -0.07947 0.01817 0.03181 0.11432 42 4ZZ -0.00061 -0.04472 0.03481 0.04289 0.00045 43 4XY -0.01887 -0.01872 0.03984 -0.26826 -0.05156 44 4XZ -0.00869 -0.02005 0.01425 -0.22079 -0.12210 45 4YZ -0.01828 -0.00772 0.01369 0.04561 -0.21558 46 4 C 1S 0.02045 0.01951 0.00404 -0.04329 0.00392 47 2S 0.76788 0.08031 0.25502 -0.69165 0.00812 48 2PX -0.17261 0.03124 0.11845 -0.00423 0.14995 49 2PY 0.07885 -0.10193 0.11689 -0.10802 -0.09621 50 2PZ 0.00184 0.00611 -0.07938 -0.02148 0.00656 51 3S -2.49629 -0.79123 -1.55058 2.95576 -1.50581 52 3PX 1.28562 -0.23524 0.30040 0.92289 -0.07046 53 3PY 0.11625 0.93165 -1.63395 2.11156 -0.44583 54 3PZ -0.11619 -0.05606 0.01705 -0.49626 0.15492 55 4XX 0.01194 -0.02060 -0.00983 -0.04953 0.03226 56 4YY 0.09129 0.11030 -0.00223 0.01543 0.01613 57 4ZZ -0.01364 -0.08824 0.02670 -0.00424 -0.04077 58 4XY 0.05774 -0.03340 0.04884 0.01508 0.08163 59 4XZ 0.00322 -0.01870 -0.20918 0.18407 0.24318 60 4YZ 0.00535 0.06239 0.21652 0.12840 0.09351 61 5 C 1S -0.03221 0.00207 -0.02449 0.00753 -0.01660 62 2S -0.98776 0.22768 -0.42990 0.36547 -0.32788 63 2PX -0.01531 0.23524 -0.07348 0.07637 -0.13677 64 2PY 0.07184 0.20149 0.02608 0.20056 -0.02775 65 2PZ -0.01347 -0.05518 -0.03039 -0.02815 0.01096 66 3S 3.54243 0.18165 3.13136 -0.74310 1.64501 67 3PX -0.23616 -1.03809 2.07234 -1.14359 2.12579 68 3PY -0.85841 -0.89413 1.19127 -0.79876 0.73384 69 3PZ 0.08271 0.23601 -0.28665 0.37970 -0.28919 70 4XX -0.07895 0.00592 0.05040 -0.07980 -0.00234 71 4YY -0.01764 0.09789 -0.05118 0.07392 0.07672 72 4ZZ -0.01198 -0.08952 -0.00903 0.03914 -0.07338 73 4XY -0.06703 -0.01683 0.03151 -0.00163 0.06993 74 4XZ 0.05985 0.04591 0.26949 -0.01618 0.00870 75 4YZ 0.06563 -0.03276 -0.20202 0.03109 0.33541 76 6 C 1S 0.03221 0.00207 0.02449 0.00753 0.01660 77 2S 0.98776 0.22768 0.42990 0.36547 0.32788 78 2PX 0.01531 0.23524 0.07348 0.07637 0.13677 79 2PY 0.07184 -0.20149 0.02608 -0.20056 -0.02775 80 2PZ -0.01347 0.05518 -0.03039 0.02815 0.01096 81 3S -3.54243 0.18165 -3.13136 -0.74310 -1.64501 82 3PX 0.23616 -1.03809 -2.07234 -1.14359 -2.12579 83 3PY -0.85841 0.89413 1.19127 0.79876 0.73384 84 3PZ 0.08271 -0.23601 -0.28665 -0.37970 -0.28919 85 4XX 0.07895 0.00592 -0.05040 -0.07980 0.00234 86 4YY 0.01764 0.09789 0.05118 0.07392 -0.07672 87 4ZZ 0.01198 -0.08952 0.00903 0.03914 0.07338 88 4XY -0.06703 0.01683 0.03151 0.00163 0.06993 89 4XZ 0.05985 -0.04591 0.26949 0.01618 0.00870 90 4YZ -0.06563 -0.03276 0.20202 0.03109 -0.33541 91 7 H 1S -0.26141 0.33732 0.23555 0.24397 0.00707 92 2S -0.34168 0.34401 0.44068 0.49044 0.00032 93 8 H 1S -0.10304 -0.22372 -0.11280 0.04071 -0.16594 94 2S -0.06777 -0.19062 -0.23891 0.06394 -0.27453 95 9 H 1S 0.08789 -0.29661 0.24037 0.16442 0.15550 96 2S 0.17151 -0.41476 0.24224 0.29596 0.09219 97 10 H 1S 0.26141 0.33732 -0.23555 0.24397 -0.00707 98 2S 0.34168 0.34401 -0.44068 0.49044 -0.00032 99 11 H 1S -0.48425 -0.30183 0.31997 -0.24014 0.38143 100 2S -0.67080 -0.66272 0.55798 -0.41108 0.68517 101 12 H 1S 0.48425 -0.30183 -0.31997 -0.24014 -0.38143 102 2S 0.67080 -0.66272 -0.55798 -0.41109 -0.68516 103 13 H 1S 0.10304 -0.22372 0.11280 0.04071 0.16594 104 2S 0.06777 -0.19062 0.23891 0.06394 0.27453 105 14 H 1S -0.08789 -0.29661 -0.24037 0.16442 -0.15550 106 2S -0.17151 -0.41476 -0.24224 0.29596 -0.09219 71 72 73 74 75 V V V V V Eigenvalues -- 1.50858 1.51744 1.57898 1.59850 1.70370 1 1 C 1S -0.01980 0.00623 0.01678 -0.01442 0.03968 2 2S -0.35886 0.07121 0.42488 -0.36070 0.48919 3 2PX -0.08211 0.02023 0.07119 -0.15738 0.04425 4 2PY 0.03104 -0.03812 -0.20546 0.12311 0.05226 5 2PZ 0.00238 -0.11247 0.05626 0.06514 -0.00909 6 3S 2.55899 -0.27711 -1.52514 2.29541 -4.52464 7 3PX 0.38495 -0.08334 0.17336 -0.69047 -0.70994 8 3PY -1.45832 0.32891 2.45983 -1.96149 2.12354 9 3PZ 0.09022 -0.05160 -0.43098 0.07710 -0.17711 10 4XX -0.06221 0.07556 0.10563 0.04452 0.00213 11 4YY 0.03731 -0.05751 0.07419 0.05163 -0.05170 12 4ZZ 0.02565 -0.01569 -0.20052 -0.09778 0.03639 13 4XY 0.05215 -0.01434 -0.06209 0.01298 0.02141 14 4XZ 0.10915 -0.25972 -0.04875 -0.04182 0.07288 15 4YZ 0.09489 -0.36641 0.19068 0.32482 -0.05490 16 2 C 1S 0.01442 -0.01731 -0.01849 -0.02564 -0.12507 17 2S 0.10245 -0.22418 -0.24149 -0.45165 -1.40119 18 2PX 0.11183 0.07174 0.04091 0.15151 -0.07457 19 2PY 0.03562 0.02076 0.19672 -0.01931 -0.04182 20 2PZ -0.06536 -0.03404 -0.05402 -0.01887 -0.00639 21 3S -1.46285 0.60392 0.96275 0.38811 6.69756 22 3PX 0.33355 -0.24613 -0.81666 -0.11225 -0.62548 23 3PY -0.23954 -0.06261 -0.72109 0.13893 -0.84357 24 3PZ 0.45862 0.35125 0.81470 0.17773 -0.88628 25 4XX 0.03870 0.06896 0.14003 -0.19141 -0.03519 26 4YY -0.09634 -0.06495 0.00671 0.18412 0.08764 27 4ZZ 0.06081 -0.01430 -0.17848 -0.03123 -0.09465 28 4XY 0.00621 0.05827 0.25629 0.00607 -0.07065 29 4XZ -0.14111 0.02730 0.30022 0.14915 -0.11095 30 4YZ 0.17026 -0.08556 -0.07256 -0.31676 -0.08185 31 3 C 1S -0.01442 -0.01731 -0.01849 0.02564 0.12507 32 2S -0.10245 -0.22418 -0.24149 0.45165 1.40119 33 2PX -0.11183 0.07174 0.04091 -0.15151 0.07457 34 2PY 0.03562 -0.02076 -0.19672 -0.01931 -0.04182 35 2PZ -0.06536 0.03404 0.05402 -0.01887 -0.00639 36 3S 1.46285 0.60392 0.96275 -0.38811 -6.69756 37 3PX -0.33355 -0.24613 -0.81666 0.11225 0.62548 38 3PY -0.23954 0.06261 0.72109 0.13893 -0.84357 39 3PZ 0.45862 -0.35125 -0.81470 0.17773 -0.88628 40 4XX -0.03870 0.06896 0.14003 0.19141 0.03519 41 4YY 0.09634 -0.06495 0.00671 -0.18412 -0.08764 42 4ZZ -0.06081 -0.01430 -0.17848 0.03123 0.09465 43 4XY 0.00621 -0.05827 -0.25629 0.00607 -0.07065 44 4XZ -0.14111 -0.02730 -0.30022 0.14915 -0.11095 45 4YZ -0.17026 -0.08556 -0.07256 0.31676 0.08185 46 4 C 1S 0.01980 0.00623 0.01678 0.01442 -0.03968 47 2S 0.35886 0.07121 0.42488 0.36070 -0.48919 48 2PX 0.08211 0.02023 0.07119 0.15738 -0.04425 49 2PY 0.03104 0.03812 0.20546 0.12311 0.05226 50 2PZ 0.00238 0.11247 -0.05626 0.06514 -0.00909 51 3S -2.55899 -0.27711 -1.52514 -2.29541 4.52464 52 3PX -0.38495 -0.08334 0.17336 0.69047 0.70994 53 3PY -1.45832 -0.32891 -2.45983 -1.96149 2.12354 54 3PZ 0.09022 0.05160 0.43098 0.07710 -0.17711 55 4XX 0.06221 0.07556 0.10563 -0.04452 -0.00213 56 4YY -0.03731 -0.05751 0.07419 -0.05163 0.05170 57 4ZZ -0.02565 -0.01569 -0.20052 0.09778 -0.03639 58 4XY 0.05215 0.01434 0.06209 0.01298 0.02141 59 4XZ 0.10915 0.25972 0.04875 -0.04182 0.07288 60 4YZ -0.09489 -0.36641 0.19068 -0.32482 0.05490 61 5 C 1S -0.03245 0.00038 -0.01321 -0.03128 0.03642 62 2S -0.61020 0.04583 -0.22994 -0.44573 0.72751 63 2PX -0.08660 0.08294 0.07163 -0.03684 0.14243 64 2PY 0.01287 -0.00510 -0.17113 0.01018 0.03394 65 2PZ 0.11268 0.11505 0.01058 0.01690 0.05257 66 3S 3.51097 0.06959 1.21919 3.63898 -4.44878 67 3PX 1.94755 -0.04034 1.02550 2.50215 -2.95141 68 3PY 1.52058 0.05125 0.51992 0.86409 -1.82390 69 3PZ -0.34088 -0.01622 -0.23221 -0.34389 0.36235 70 4XX -0.04993 -0.10267 0.01929 -0.02579 -0.03684 71 4YY -0.09614 0.04827 0.01179 0.04723 -0.01126 72 4ZZ 0.14498 0.03604 -0.08998 0.00255 0.00921 73 4XY -0.05800 -0.04984 -0.04549 -0.00212 -0.05771 74 4XZ -0.33768 -0.38808 0.04913 -0.14747 -0.19445 75 4YZ -0.35044 0.02121 0.02749 0.16766 -0.12914 76 6 C 1S 0.03245 0.00038 -0.01321 0.03128 -0.03642 77 2S 0.61020 0.04583 -0.22994 0.44573 -0.72751 78 2PX 0.08660 0.08294 0.07163 0.03684 -0.14243 79 2PY 0.01287 0.00510 0.17113 0.01018 0.03394 80 2PZ 0.11268 -0.11505 -0.01058 0.01690 0.05257 81 3S -3.51097 0.06959 1.21919 -3.63898 4.44878 82 3PX -1.94755 -0.04034 1.02550 -2.50215 2.95141 83 3PY 1.52058 -0.05125 -0.51992 0.86409 -1.82390 84 3PZ -0.34088 0.01622 0.23221 -0.34389 0.36235 85 4XX 0.04993 -0.10267 0.01929 0.02579 0.03684 86 4YY 0.09614 0.04827 0.01179 -0.04723 0.01126 87 4ZZ -0.14498 0.03604 -0.08998 -0.00255 -0.00921 88 4XY -0.05800 0.04984 0.04549 -0.00212 -0.05771 89 4XZ -0.33768 0.38808 -0.04913 -0.14747 -0.19445 90 4YZ 0.35044 0.02121 0.02749 -0.16766 0.12914 91 7 H 1S 0.07317 -0.04800 -0.41621 0.25069 -0.01206 92 2S 0.26249 -0.11210 -0.87894 0.54261 -0.27921 93 8 H 1S 0.09079 -0.04205 0.12900 -0.04022 -0.58333 94 2S 0.25013 0.07432 0.36668 0.04186 -0.53180 95 9 H 1S 0.00747 -0.15722 -0.23985 0.09899 0.32181 96 2S 0.16409 -0.17507 -0.25033 0.19262 0.20602 97 10 H 1S -0.07317 -0.04800 -0.41621 -0.25069 0.01206 98 2S -0.26249 -0.11210 -0.87894 -0.54261 0.27921 99 11 H 1S 0.22708 0.02107 0.22439 0.27416 -0.34001 100 2S 0.53476 -0.05186 0.27167 0.63735 -0.84906 101 12 H 1S -0.22708 0.02107 0.22439 -0.27416 0.34001 102 2S -0.53476 -0.05186 0.27167 -0.63735 0.84906 103 13 H 1S -0.09079 -0.04205 0.12900 0.04022 0.58333 104 2S -0.25013 0.07432 0.36668 -0.04186 0.53180 105 14 H 1S -0.00747 -0.15722 -0.23985 -0.09899 -0.32181 106 2S -0.16409 -0.17507 -0.25033 -0.19262 -0.20602 76 77 78 79 80 V V V V V Eigenvalues -- 1.72759 1.85289 1.86100 1.90209 1.93357 1 1 C 1S -0.00272 0.01425 0.01573 0.02762 0.00177 2 2S -0.28217 0.01456 0.04587 0.24807 0.31039 3 2PX -0.17400 0.01557 -0.03469 -0.00104 0.13023 4 2PY 0.02878 -0.05923 0.12438 -0.01180 -0.03143 5 2PZ -0.00237 0.02305 0.02261 0.00998 0.03574 6 3S 0.68362 -0.16764 -1.61099 -0.90614 -0.48929 7 3PX 0.41504 -0.17250 -0.08017 -0.49713 -0.31786 8 3PY -0.37973 -0.22963 1.53379 0.63709 0.52098 9 3PZ 0.11421 -0.23673 -0.28806 -0.13180 -0.12212 10 4XX 0.13974 0.22902 -0.08510 -0.21002 -0.29278 11 4YY 0.00482 -0.29107 0.34312 0.01689 0.26232 12 4ZZ -0.13066 0.07888 -0.24586 0.25336 0.05272 13 4XY -0.31459 -0.04172 -0.23085 -0.09712 0.29191 14 4XZ 0.06403 -0.21691 -0.10312 0.07580 -0.17903 15 4YZ -0.00634 0.27110 0.09997 -0.01025 0.11751 16 2 C 1S 0.01667 -0.00145 -0.03391 -0.04077 -0.03494 17 2S 0.19950 -0.09417 -0.61434 -0.15653 0.14492 18 2PX 0.11348 0.00184 0.06559 0.04712 -0.20491 19 2PY -0.25833 -0.05083 0.05431 -0.04640 0.08993 20 2PZ 0.01607 -0.02263 0.03691 -0.04608 -0.02289 21 3S -0.68253 0.34348 2.67397 1.13207 0.78103 22 3PX 0.18792 -0.13004 -1.01725 -0.44169 0.15532 23 3PY 0.22407 0.00774 -0.64797 0.31605 -0.18613 24 3PZ -0.20937 0.75587 -0.19833 -0.10370 -0.09290 25 4XX 0.27832 -0.20054 0.29463 0.24768 -0.17755 26 4YY -0.26222 0.07860 -0.16813 -0.40138 0.03022 27 4ZZ -0.02927 0.14355 -0.09877 0.16580 0.14001 28 4XY -0.17632 -0.20935 0.18620 0.12408 0.25211 29 4XZ 0.01368 -0.02554 0.28102 0.00345 -0.17231 30 4YZ -0.02382 -0.21623 0.22380 -0.06036 0.03201 31 3 C 1S 0.01667 -0.00145 0.03391 -0.04077 0.03494 32 2S 0.19950 -0.09417 0.61434 -0.15653 -0.14492 33 2PX 0.11348 0.00184 -0.06559 0.04712 0.20491 34 2PY 0.25833 0.05083 0.05431 0.04640 0.08993 35 2PZ -0.01607 0.02263 0.03691 0.04608 -0.02289 36 3S -0.68253 0.34348 -2.67397 1.13207 -0.78103 37 3PX 0.18792 -0.13004 1.01725 -0.44169 -0.15532 38 3PY -0.22407 -0.00774 -0.64797 -0.31605 -0.18613 39 3PZ 0.20937 -0.75587 -0.19833 0.10370 -0.09290 40 4XX 0.27832 -0.20054 -0.29463 0.24768 0.17755 41 4YY -0.26222 0.07860 0.16813 -0.40138 -0.03022 42 4ZZ -0.02927 0.14355 0.09877 0.16580 -0.14001 43 4XY 0.17632 0.20935 0.18620 -0.12408 0.25211 44 4XZ -0.01368 0.02554 0.28102 -0.00345 -0.17231 45 4YZ -0.02382 -0.21623 -0.22380 -0.06036 -0.03201 46 4 C 1S -0.00272 0.01425 -0.01573 0.02762 -0.00177 47 2S -0.28217 0.01456 -0.04587 0.24807 -0.31039 48 2PX -0.17400 0.01557 0.03469 -0.00104 -0.13023 49 2PY -0.02878 0.05923 0.12438 0.01180 -0.03143 50 2PZ 0.00237 -0.02305 0.02261 -0.00998 0.03574 51 3S 0.68362 -0.16764 1.61099 -0.90614 0.48929 52 3PX 0.41504 -0.17250 0.08017 -0.49713 0.31786 53 3PY 0.37973 0.22963 1.53379 -0.63709 0.52098 54 3PZ -0.11421 0.23673 -0.28806 0.13180 -0.12212 55 4XX 0.13974 0.22902 0.08510 -0.21002 0.29278 56 4YY 0.00482 -0.29107 -0.34312 0.01689 -0.26232 57 4ZZ -0.13066 0.07888 0.24586 0.25336 -0.05272 58 4XY 0.31459 0.04172 -0.23085 0.09712 0.29191 59 4XZ -0.06403 0.21691 -0.10312 -0.07580 -0.17903 60 4YZ -0.00634 0.27110 -0.09997 -0.01025 -0.11751 61 5 C 1S 0.00388 0.01495 0.02203 0.01172 -0.00582 62 2S -0.15083 -0.02182 0.16916 0.33531 0.16847 63 2PX 0.05291 0.02962 -0.10096 0.19345 0.07651 64 2PY -0.15612 0.04083 0.10315 -0.01172 0.19334 65 2PZ 0.00053 0.02147 0.01036 -0.04142 -0.04719 66 3S 0.03760 -0.34405 -2.38825 -0.41959 -0.45242 67 3PX -0.19049 0.09546 -0.91464 0.13595 -0.03211 68 3PY 0.11129 0.12890 -1.16681 0.29101 -0.13911 69 3PZ 0.05167 -0.10193 0.21191 -0.07569 0.03984 70 4XX -0.16952 -0.22548 -0.04242 -0.14823 -0.22874 71 4YY 0.31893 0.06053 -0.05781 -0.20281 0.19429 72 4ZZ -0.16039 0.17247 0.02056 0.44598 0.04151 73 4XY 0.11308 -0.21138 -0.08921 -0.05774 -0.09494 74 4XZ 0.04556 0.06605 -0.02657 0.11489 0.06878 75 4YZ -0.05922 0.15213 0.04488 0.01467 0.03008 76 6 C 1S 0.00388 0.01495 -0.02203 0.01172 0.00582 77 2S -0.15083 -0.02182 -0.16916 0.33531 -0.16847 78 2PX 0.05291 0.02962 0.10096 0.19345 -0.07651 79 2PY 0.15612 -0.04083 0.10315 0.01172 0.19334 80 2PZ -0.00053 -0.02147 0.01036 0.04142 -0.04719 81 3S 0.03760 -0.34405 2.38825 -0.41959 0.45242 82 3PX -0.19049 0.09546 0.91464 0.13595 0.03211 83 3PY -0.11129 -0.12890 -1.16681 -0.29101 -0.13911 84 3PZ -0.05167 0.10193 0.21191 0.07569 0.03984 85 4XX -0.16952 -0.22548 0.04242 -0.14823 0.22874 86 4YY 0.31893 0.06053 0.05781 -0.20281 -0.19429 87 4ZZ -0.16039 0.17247 -0.02056 0.44598 -0.04151 88 4XY -0.11308 0.21138 -0.08921 0.05774 -0.09494 89 4XZ -0.04556 -0.06605 -0.02657 -0.11489 0.06878 90 4YZ -0.05922 0.15213 -0.04488 0.01467 -0.03008 91 7 H 1S 0.05123 0.33889 -0.44181 -0.08144 -0.24913 92 2S 0.04327 0.06032 -0.34701 -0.14488 -0.08336 93 8 H 1S 0.02398 0.18105 -0.00943 -0.26498 -0.22377 94 2S -0.08694 0.11014 0.04745 0.05547 -0.01528 95 9 H 1S 0.12711 -0.27276 0.17378 -0.19098 0.16269 96 2S 0.11801 -0.26535 0.08150 -0.00506 -0.05666 97 10 H 1S 0.05123 0.33889 0.44181 -0.08144 0.24913 98 2S 0.04327 0.06032 0.34701 -0.14488 0.08336 99 11 H 1S -0.00331 0.33088 -0.00616 0.25255 0.22980 100 2S -0.07449 0.05207 -0.32287 0.12440 -0.02174 101 12 H 1S -0.00331 0.33088 0.00616 0.25255 -0.22980 102 2S -0.07449 0.05207 0.32287 0.12440 0.02174 103 13 H 1S 0.02398 0.18105 0.00943 -0.26498 0.22377 104 2S -0.08694 0.11014 -0.04745 0.05547 0.01528 105 14 H 1S 0.12711 -0.27276 -0.17378 -0.19098 -0.16269 106 2S 0.11801 -0.26535 -0.08150 -0.00506 0.05666 81 82 83 84 85 V V V V V Eigenvalues -- 1.94360 2.00715 2.03641 2.05497 2.18141 1 1 C 1S -0.00200 -0.01751 -0.02880 0.00461 0.02009 2 2S -0.01442 -0.55971 -0.43045 -0.29613 0.20555 3 2PX -0.08655 0.19235 -0.02766 -0.00731 -0.06763 4 2PY 0.07408 0.23237 0.15550 0.16606 -0.11810 5 2PZ -0.00597 0.02931 -0.05143 -0.06260 0.03405 6 3S 0.06388 0.96009 1.94409 0.23972 0.62942 7 3PX 0.20377 -0.26547 0.00211 -0.11208 0.09981 8 3PY 0.10701 -0.78364 -0.85626 -0.01999 -0.25054 9 3PZ -0.16667 0.20195 0.33089 -0.03722 0.26010 10 4XX -0.05134 0.10473 -0.06450 0.04083 -0.25599 11 4YY 0.22656 -0.01885 0.30117 0.13092 -0.03901 12 4ZZ -0.20279 -0.18479 -0.23682 -0.21067 0.41722 13 4XY 0.01007 0.17102 0.07605 -0.05622 -0.17623 14 4XZ -0.22193 0.14243 0.25767 -0.12160 -0.15166 15 4YZ 0.08658 -0.15932 -0.35447 0.09950 -0.29881 16 2 C 1S -0.02413 0.00921 0.03643 0.00402 0.01625 17 2S 0.32076 0.29482 0.33566 -0.18471 0.15062 18 2PX -0.08017 0.00347 0.04017 0.02340 -0.01949 19 2PY -0.11287 -0.19452 0.04076 0.06044 0.07692 20 2PZ -0.08546 0.01504 -0.03338 0.02254 0.00832 21 3S -0.09224 -0.55122 -1.84224 0.10516 -0.77876 22 3PX -0.01603 0.42315 0.61688 -0.25142 0.26309 23 3PY -0.02289 0.39318 0.23309 -0.01004 0.21880 24 3PZ 0.71426 -0.45515 -0.12959 -0.19263 -0.11202 25 4XX 0.00713 0.11004 0.09112 0.29145 0.07353 26 4YY -0.21913 -0.13020 0.14959 -0.02467 -0.03544 27 4ZZ 0.14734 0.02800 -0.25954 -0.26273 -0.03699 28 4XY -0.14585 0.01158 0.01285 -0.22753 0.25464 29 4XZ -0.09713 0.08792 -0.01325 -0.07058 0.05672 30 4YZ -0.29915 -0.23271 -0.26905 0.39195 -0.20980 31 3 C 1S -0.02413 0.00921 -0.03643 0.00402 -0.01625 32 2S 0.32076 0.29482 -0.33566 -0.18471 -0.15062 33 2PX -0.08017 0.00347 -0.04017 0.02340 0.01949 34 2PY 0.11287 0.19452 0.04076 -0.06044 0.07692 35 2PZ 0.08546 -0.01504 -0.03338 -0.02254 0.00832 36 3S -0.09224 -0.55122 1.84224 0.10516 0.77876 37 3PX -0.01603 0.42315 -0.61688 -0.25142 -0.26309 38 3PY 0.02289 -0.39318 0.23309 0.01004 0.21880 39 3PZ -0.71426 0.45515 -0.12959 0.19263 -0.11202 40 4XX 0.00713 0.11004 -0.09112 0.29145 -0.07353 41 4YY -0.21913 -0.13020 -0.14959 -0.02467 0.03544 42 4ZZ 0.14734 0.02800 0.25954 -0.26273 0.03699 43 4XY 0.14585 -0.01158 0.01285 0.22753 0.25464 44 4XZ 0.09713 -0.08792 -0.01325 0.07058 0.05672 45 4YZ -0.29915 -0.23271 0.26905 0.39195 0.20980 46 4 C 1S -0.00200 -0.01751 0.02880 0.00461 -0.02009 47 2S -0.01442 -0.55971 0.43045 -0.29613 -0.20555 48 2PX -0.08655 0.19235 0.02766 -0.00731 0.06763 49 2PY -0.07408 -0.23237 0.15550 -0.16606 -0.11810 50 2PZ 0.00597 -0.02931 -0.05143 0.06260 0.03405 51 3S 0.06388 0.96009 -1.94409 0.23972 -0.62942 52 3PX 0.20377 -0.26547 -0.00211 -0.11208 -0.09981 53 3PY -0.10701 0.78364 -0.85626 0.01999 -0.25054 54 3PZ 0.16667 -0.20195 0.33089 0.03722 0.26010 55 4XX -0.05134 0.10473 0.06450 0.04083 0.25599 56 4YY 0.22656 -0.01885 -0.30117 0.13092 0.03901 57 4ZZ -0.20279 -0.18479 0.23682 -0.21067 -0.41722 58 4XY -0.01007 -0.17102 0.07605 0.05622 -0.17623 59 4XZ 0.22193 -0.14243 0.25767 0.12160 -0.15166 60 4YZ 0.08658 -0.15932 0.35447 0.09950 0.29881 61 5 C 1S -0.01264 -0.01244 0.00364 0.00130 -0.03139 62 2S 0.10327 -0.05574 0.04844 0.28243 -0.54308 63 2PX -0.06700 -0.02828 0.08524 0.10421 -0.25662 64 2PY 0.10629 0.08196 0.06818 0.13926 0.06668 65 2PZ 0.00959 -0.01980 -0.01139 -0.00496 -0.02649 66 3S 0.27629 -0.44258 0.81158 -0.33524 1.71626 67 3PX -0.05786 0.02114 0.75738 -0.09502 1.10210 68 3PY -0.26339 -0.08939 -0.01889 -0.12010 0.63340 69 3PZ 0.08332 0.00212 -0.09827 0.03799 -0.26497 70 4XX 0.34268 0.14706 -0.20000 0.06948 0.15802 71 4YY -0.19764 -0.11748 0.00158 -0.21730 -0.00403 72 4ZZ -0.13927 -0.11534 0.23226 0.15349 -0.22315 73 4XY 0.20763 -0.45435 -0.12173 -0.22564 -0.12775 74 4XZ 0.01454 0.08790 -0.00198 -0.04717 -0.30358 75 4YZ 0.17359 -0.18890 0.00868 0.25125 0.09972 76 6 C 1S -0.01264 -0.01244 -0.00364 0.00130 0.03139 77 2S 0.10327 -0.05574 -0.04844 0.28243 0.54308 78 2PX -0.06700 -0.02828 -0.08524 0.10421 0.25662 79 2PY -0.10629 -0.08196 0.06818 -0.13926 0.06668 80 2PZ -0.00959 0.01980 -0.01139 0.00496 -0.02649 81 3S 0.27629 -0.44258 -0.81158 -0.33524 -1.71626 82 3PX -0.05786 0.02114 -0.75738 -0.09502 -1.10210 83 3PY 0.26339 0.08939 -0.01889 0.12010 0.63340 84 3PZ -0.08332 -0.00212 -0.09827 -0.03799 -0.26497 85 4XX 0.34268 0.14706 0.20000 0.06948 -0.15802 86 4YY -0.19764 -0.11748 -0.00158 -0.21730 0.00403 87 4ZZ -0.13927 -0.11534 -0.23226 0.15349 0.22315 88 4XY -0.20763 0.45435 -0.12173 0.22564 -0.12775 89 4XZ -0.01454 -0.08790 -0.00198 0.04717 -0.30358 90 4YZ 0.17359 -0.18890 -0.00868 0.25125 -0.09972 91 7 H 1S -0.20270 0.04582 -0.27015 -0.12291 0.01474 92 2S -0.05324 0.17858 0.24334 -0.01795 0.04322 93 8 H 1S 0.04772 -0.12995 -0.08782 0.10650 -0.15947 94 2S 0.12791 -0.17374 0.00663 0.03264 -0.01739 95 9 H 1S -0.28535 0.12112 -0.39656 0.21158 -0.12368 96 2S -0.13250 0.18250 -0.08715 -0.00638 -0.07152 97 10 H 1S -0.20270 0.04582 0.27015 -0.12291 -0.01474 98 2S -0.05324 0.17858 -0.24334 -0.01795 -0.04322 99 11 H 1S -0.31972 0.20541 0.25296 0.13693 0.02259 100 2S -0.02111 -0.01967 0.10172 -0.05710 0.33861 101 12 H 1S -0.31972 0.20541 -0.25296 0.13693 -0.02259 102 2S -0.02111 -0.01967 -0.10172 -0.05710 -0.33861 103 13 H 1S 0.04772 -0.12995 0.08782 0.10650 0.15947 104 2S 0.12791 -0.17374 -0.00663 0.03264 0.01739 105 14 H 1S -0.28535 0.12112 0.39656 0.21158 0.12368 106 2S -0.13250 0.18250 0.08715 -0.00638 0.07152 86 87 88 89 90 V V V V V Eigenvalues -- 2.18777 2.22655 2.23829 2.32795 2.38335 1 1 C 1S -0.00029 0.00587 -0.00566 0.03136 0.00839 2 2S -0.21307 0.05481 -0.11312 0.17106 0.18627 3 2PX -0.27831 -0.03582 -0.08526 -0.09049 -0.04914 4 2PY 0.04838 0.05057 -0.00145 -0.00606 -0.05268 5 2PZ -0.02718 0.03960 -0.00828 -0.05114 -0.01456 6 3S 0.77153 -1.07837 0.54693 -1.08687 -0.18986 7 3PX 0.22076 -0.22381 -0.17814 -0.12140 0.10720 8 3PY -0.56075 0.47307 -0.39767 0.47705 0.33018 9 3PZ 0.03429 0.01528 0.38230 -0.11958 -0.13072 10 4XX 0.09586 -0.00356 0.11544 -0.27222 -0.25975 11 4YY 0.01148 -0.12639 -0.15960 -0.01977 0.23029 12 4ZZ -0.02089 0.07225 0.07168 0.33595 0.06303 13 4XY -0.10273 0.29847 -0.00745 0.13420 -0.27570 14 4XZ 0.17593 -0.00080 -0.02000 0.37111 0.24689 15 4YZ 0.00450 -0.25278 -0.38915 0.24635 0.00885 16 2 C 1S 0.01185 -0.03454 0.00950 -0.05442 0.01764 17 2S -0.14505 -0.09118 -0.17739 -0.17309 -0.03270 18 2PX 0.07487 -0.08961 0.07978 -0.08887 0.01681 19 2PY -0.00081 -0.07329 -0.00191 -0.07846 0.04324 20 2PZ 0.01264 0.03266 0.02679 -0.07344 0.05749 21 3S -0.33822 1.19006 -0.06152 1.75916 -0.15339 22 3PX -0.05011 -0.64856 0.05538 -0.51669 0.05325 23 3PY -0.19531 -0.29571 0.06409 -0.48670 0.16924 24 3PZ 0.24911 -0.18095 -0.38260 -0.45604 0.15624 25 4XX -0.05185 -0.21673 0.06479 0.08238 -0.30607 26 4YY 0.26055 0.02010 0.20021 0.28283 -0.12369 27 4ZZ -0.20327 0.16171 -0.21742 -0.41610 0.47825 28 4XY -0.23654 -0.09282 0.05757 0.09951 -0.32466 29 4XZ 0.31792 0.57890 0.10217 0.25287 0.06628 30 4YZ -0.22197 0.15639 -0.15638 0.08718 -0.12387 31 3 C 1S 0.01185 0.03454 0.00950 0.05442 -0.01764 32 2S -0.14505 0.09118 -0.17739 0.17309 0.03270 33 2PX 0.07487 0.08961 0.07978 0.08887 -0.01681 34 2PY 0.00081 -0.07329 0.00191 -0.07846 0.04324 35 2PZ -0.01264 0.03266 -0.02679 -0.07344 0.05749 36 3S -0.33822 -1.19006 -0.06152 -1.75916 0.15339 37 3PX -0.05011 0.64856 0.05538 0.51669 -0.05325 38 3PY 0.19531 -0.29571 -0.06409 -0.48670 0.16924 39 3PZ -0.24911 -0.18095 0.38260 -0.45604 0.15624 40 4XX -0.05185 0.21673 0.06479 -0.08238 0.30607 41 4YY 0.26055 -0.02010 0.20021 -0.28283 0.12369 42 4ZZ -0.20327 -0.16171 -0.21742 0.41610 -0.47825 43 4XY 0.23654 -0.09282 -0.05757 0.09951 -0.32466 44 4XZ -0.31792 0.57890 -0.10217 0.25287 0.06628 45 4YZ -0.22197 -0.15639 -0.15638 -0.08718 0.12387 46 4 C 1S -0.00029 -0.00587 -0.00566 -0.03136 -0.00839 47 2S -0.21307 -0.05481 -0.11312 -0.17106 -0.18627 48 2PX -0.27831 0.03582 -0.08526 0.09049 0.04914 49 2PY -0.04838 0.05057 0.00145 -0.00606 -0.05268 50 2PZ 0.02718 0.03960 0.00828 -0.05114 -0.01456 51 3S 0.77153 1.07837 0.54693 1.08687 0.18986 52 3PX 0.22076 0.22381 -0.17814 0.12140 -0.10720 53 3PY 0.56075 0.47307 0.39767 0.47705 0.33018 54 3PZ -0.03429 0.01528 -0.38230 -0.11958 -0.13072 55 4XX 0.09586 0.00356 0.11544 0.27222 0.25975 56 4YY 0.01148 0.12639 -0.15960 0.01977 -0.23029 57 4ZZ -0.02089 -0.07225 0.07168 -0.33595 -0.06303 58 4XY 0.10273 0.29847 0.00745 0.13420 -0.27570 59 4XZ -0.17593 -0.00080 0.02000 0.37111 0.24689 60 4YZ 0.00450 0.25278 -0.38915 -0.24635 -0.00885 61 5 C 1S 0.01670 0.00046 0.01177 -0.01771 -0.00624 62 2S 0.31302 0.23348 0.16411 -0.10428 -0.04366 63 2PX -0.01354 0.12104 0.00812 -0.06679 -0.12716 64 2PY 0.19870 0.03174 0.11830 0.09843 0.13026 65 2PZ -0.05010 -0.01290 0.00667 0.07977 0.02844 66 3S -0.51298 -0.66786 -0.54127 0.11953 -0.42671 67 3PX -0.54740 -0.60474 -0.35912 -0.05000 0.02963 68 3PY -0.29317 -0.08343 0.00895 0.28416 -0.32079 69 3PZ -0.06507 -0.04166 0.47603 0.04131 0.11919 70 4XX 0.01465 -0.16452 0.02957 0.08661 -0.01591 71 4YY -0.30516 0.14965 -0.00433 0.08526 -0.03418 72 4ZZ 0.33430 0.04407 -0.01383 -0.19892 -0.08294 73 4XY 0.19328 0.02257 0.13192 0.02924 -0.27467 74 4XZ -0.16251 -0.21465 0.43927 0.28972 0.21006 75 4YZ -0.24011 -0.00483 0.41077 -0.24020 -0.10321 76 6 C 1S 0.01670 -0.00046 0.01177 0.01771 0.00624 77 2S 0.31302 -0.23348 0.16411 0.10428 0.04366 78 2PX -0.01354 -0.12104 0.00812 0.06679 0.12716 79 2PY -0.19870 0.03174 -0.11830 0.09843 0.13026 80 2PZ 0.05010 -0.01290 -0.00667 0.07977 0.02844 81 3S -0.51298 0.66786 -0.54127 -0.11953 0.42671 82 3PX -0.54740 0.60474 -0.35912 0.05000 -0.02963 83 3PY 0.29317 -0.08343 -0.00895 0.28416 -0.32079 84 3PZ 0.06507 -0.04166 -0.47603 0.04131 0.11919 85 4XX 0.01465 0.16452 0.02957 -0.08661 0.01591 86 4YY -0.30516 -0.14965 -0.00433 -0.08526 0.03418 87 4ZZ 0.33430 -0.04407 -0.01383 0.19892 0.08294 88 4XY -0.19328 0.02257 -0.13192 0.02924 -0.27467 89 4XZ 0.16251 -0.21465 -0.43927 0.28972 0.21006 90 4YZ -0.24011 0.00483 0.41077 0.24020 0.10321 91 7 H 1S 0.02650 0.02959 0.09445 0.04707 -0.17970 92 2S 0.16619 -0.08456 0.10476 -0.08584 -0.05635 93 8 H 1S 0.25387 0.34644 -0.09131 -0.06189 0.19757 94 2S 0.06091 -0.02144 -0.03717 -0.01444 -0.11694 95 9 H 1S 0.05758 0.26134 0.21002 -0.14928 0.28674 96 2S -0.11524 -0.12313 0.02763 -0.06284 -0.04711 97 10 H 1S 0.02650 -0.02959 0.09445 -0.04707 0.17970 98 2S 0.16619 0.08456 0.10476 0.08584 0.05635 99 11 H 1S -0.15825 -0.01701 0.00992 -0.04504 0.14118 100 2S -0.14139 -0.12574 -0.11859 0.06095 -0.10139 101 12 H 1S -0.15825 0.01701 0.00992 0.04504 -0.14118 102 2S -0.14139 0.12574 -0.11859 -0.06095 0.10139 103 13 H 1S 0.25387 -0.34644 -0.09131 0.06189 -0.19757 104 2S 0.06091 0.02144 -0.03717 0.01444 0.11694 105 14 H 1S 0.05758 -0.26134 0.21002 0.14928 -0.28674 106 2S -0.11524 0.12313 0.02763 0.06284 0.04711 91 92 93 94 95 V V V V V Eigenvalues -- 2.38947 2.52027 2.53031 2.55997 2.60914 1 1 C 1S 0.01671 -0.06072 0.03097 -0.05006 -0.04449 2 2S 0.10196 -0.20285 -0.02816 -0.21022 -0.21827 3 2PX 0.01444 0.04375 -0.26915 -0.02388 -0.13341 4 2PY 0.03038 -0.06318 0.05938 -0.05774 -0.03808 5 2PZ 0.02564 0.06616 -0.05067 -0.05652 -0.01002 6 3S -0.82230 2.01855 -0.16937 1.75287 2.67876 7 3PX 0.47798 0.25282 -0.20615 -0.05748 -0.30182 8 3PY 0.61145 -0.79609 -0.07332 -0.95333 -1.36867 9 3PZ -0.04364 0.15540 -0.04164 0.06397 0.07610 10 4XX -0.00888 0.05809 -0.09616 0.11883 0.00033 11 4YY -0.12587 0.41860 0.05848 0.15871 0.24925 12 4ZZ 0.09987 -0.50393 0.12982 -0.29092 -0.33026 13 4XY -0.01952 -0.21826 0.06034 0.08920 0.20045 14 4XZ 0.02152 -0.13948 -0.35901 0.54787 0.06428 15 4YZ -0.17302 -0.24535 0.04649 0.05912 -0.04036 16 2 C 1S -0.00101 0.04190 -0.03239 0.02562 0.04403 17 2S -0.06171 0.11257 0.05895 0.16530 0.13592 18 2PX -0.02547 0.10762 -0.08990 0.09219 0.06132 19 2PY 0.05200 -0.03668 -0.04378 -0.11968 0.11817 20 2PZ 0.00860 0.04705 -0.06213 0.01829 0.03562 21 3S -0.00290 -1.12369 0.44886 -0.84687 -1.92476 22 3PX -0.30003 0.62019 -0.26224 0.51361 0.36670 23 3PY -0.38329 -0.23137 0.15268 0.04276 0.54783 24 3PZ 0.40660 0.25495 -0.00796 -0.06204 0.35185 25 4XX -0.21036 -0.40140 0.16581 -0.20751 0.14768 26 4YY -0.25055 0.17351 0.14134 -0.01120 -0.25363 27 4ZZ 0.46893 0.27004 -0.41052 0.22409 0.16894 28 4XY -0.22226 0.09564 -0.55698 0.12135 -0.02597 29 4XZ 0.46916 -0.13592 -0.05903 0.02541 -0.03976 30 4YZ 0.34304 0.06201 0.13891 -0.06317 -0.21297 31 3 C 1S -0.00101 0.04190 0.03239 0.02562 -0.04403 32 2S -0.06171 0.11257 -0.05895 0.16530 -0.13592 33 2PX -0.02547 0.10762 0.08990 0.09219 -0.06132 34 2PY -0.05200 0.03668 -0.04378 0.11968 0.11817 35 2PZ -0.00860 -0.04705 -0.06213 -0.01829 0.03562 36 3S -0.00290 -1.12369 -0.44886 -0.84687 1.92476 37 3PX -0.30003 0.62019 0.26224 0.51361 -0.36670 38 3PY 0.38329 0.23137 0.15268 -0.04276 0.54783 39 3PZ -0.40660 -0.25495 -0.00796 0.06204 0.35185 40 4XX -0.21036 -0.40140 -0.16581 -0.20751 -0.14768 41 4YY -0.25055 0.17351 -0.14134 -0.01120 0.25363 42 4ZZ 0.46893 0.27004 0.41052 0.22409 -0.16894 43 4XY 0.22226 -0.09564 -0.55698 -0.12135 -0.02597 44 4XZ -0.46916 0.13592 -0.05903 -0.02541 -0.03976 45 4YZ 0.34304 0.06201 -0.13891 -0.06317 0.21297 46 4 C 1S 0.01671 -0.06072 -0.03097 -0.05006 0.04449 47 2S 0.10196 -0.20285 0.02816 -0.21022 0.21827 48 2PX 0.01444 0.04375 0.26915 -0.02388 0.13341 49 2PY -0.03038 0.06318 0.05938 0.05774 -0.03808 50 2PZ -0.02564 -0.06616 -0.05067 0.05652 -0.01002 51 3S -0.82230 2.01855 0.16937 1.75287 -2.67876 52 3PX 0.47798 0.25282 0.20615 -0.05748 0.30182 53 3PY -0.61145 0.79609 -0.07332 0.95333 -1.36867 54 3PZ 0.04364 -0.15540 -0.04164 -0.06397 0.07610 55 4XX -0.00888 0.05809 0.09616 0.11883 -0.00032 56 4YY -0.12587 0.41860 -0.05848 0.15871 -0.24925 57 4ZZ 0.09987 -0.50393 -0.12982 -0.29092 0.33026 58 4XY 0.01952 0.21826 0.06034 -0.08920 0.20045 59 4XZ -0.02152 0.13948 -0.35901 -0.54787 0.06428 60 4YZ -0.17302 -0.24535 -0.04649 0.05912 0.04036 61 5 C 1S -0.01098 0.02571 -0.03708 0.01861 -0.09936 62 2S -0.05735 0.14973 -0.06719 0.05954 -0.39068 63 2PX 0.04652 -0.00077 -0.02276 -0.13653 0.08218 64 2PY -0.02971 0.03697 0.18844 0.13348 0.16789 65 2PZ 0.01903 0.01658 -0.07645 -0.03240 -0.02678 66 3S 0.86089 -0.91922 1.08874 -0.96922 4.55880 67 3PX 0.39876 -0.51208 0.42810 -0.57027 1.70276 68 3PY -0.17486 0.06073 0.50706 0.02119 1.48743 69 3PZ -0.00395 0.09876 -0.11823 0.02054 -0.32041 70 4XX 0.18028 -0.25913 -0.22846 -0.25899 0.17450 71 4YY -0.03257 0.02818 0.39329 0.12039 0.50613 72 4ZZ -0.12681 0.26744 -0.20253 0.10635 -0.68187 73 4XY -0.02945 -0.04226 -0.23978 0.04689 0.28608 74 4XZ 0.08328 0.27900 -0.08177 -0.31732 -0.10630 75 4YZ 0.05041 -0.19125 0.00731 0.50375 -0.20992 76 6 C 1S -0.01098 0.02571 0.03708 0.01861 0.09936 77 2S -0.05735 0.14973 0.06719 0.05954 0.39068 78 2PX 0.04652 -0.00077 0.02276 -0.13653 -0.08218 79 2PY 0.02971 -0.03697 0.18844 -0.13348 0.16789 80 2PZ -0.01903 -0.01658 -0.07645 0.03240 -0.02678 81 3S 0.86089 -0.91922 -1.08874 -0.96922 -4.55880 82 3PX 0.39876 -0.51208 -0.42810 -0.57027 -1.70276 83 3PY 0.17486 -0.06073 0.50706 -0.02119 1.48743 84 3PZ 0.00395 -0.09876 -0.11823 -0.02054 -0.32041 85 4XX 0.18028 -0.25913 0.22846 -0.25899 -0.17450 86 4YY -0.03257 0.02818 -0.39329 0.12039 -0.50613 87 4ZZ -0.12681 0.26744 0.20253 0.10635 0.68187 88 4XY 0.02945 0.04226 -0.23978 -0.04689 0.28608 89 4XZ -0.08328 -0.27900 -0.08177 0.31732 -0.10630 90 4YZ 0.05041 -0.19125 -0.00731 0.50375 0.20992 91 7 H 1S -0.01053 -0.30506 -0.00104 -0.06847 -0.13933 92 2S -0.17471 0.25778 0.03700 0.25982 0.25045 93 8 H 1S 0.48785 0.10003 0.13941 -0.00075 0.01883 94 2S 0.04947 -0.08300 -0.07009 -0.11560 0.08886 95 9 H 1S -0.40719 -0.08140 -0.17960 -0.02679 -0.00589 96 2S 0.02631 -0.00347 0.11058 0.09866 0.02328 97 10 H 1S -0.01053 -0.30506 0.00104 -0.06847 0.13933 98 2S -0.17471 0.25778 -0.03700 0.25982 -0.25045 99 11 H 1S -0.06509 0.16488 0.16251 0.06036 -0.26609 100 2S 0.07629 -0.13150 0.10059 -0.14073 0.55699 101 12 H 1S -0.06509 0.16488 -0.16251 0.06036 0.26609 102 2S 0.07629 -0.13150 -0.10059 -0.14073 -0.55699 103 13 H 1S 0.48785 0.10003 -0.13941 -0.00075 -0.01883 104 2S 0.04947 -0.08300 0.07009 -0.11560 -0.08886 105 14 H 1S -0.40719 -0.08140 0.17960 -0.02679 0.00589 106 2S 0.02631 -0.00347 -0.11058 0.09866 -0.02328 96 97 98 99 100 V V V V V Eigenvalues -- 2.67932 2.69186 2.74447 2.94596 3.17490 1 1 C 1S -0.05540 -0.04868 -0.01040 0.00075 -0.04235 2 2S -0.03658 0.17422 -0.02885 -0.20469 0.07118 3 2PX -0.14508 -0.26493 0.33604 0.40732 -0.19730 4 2PY -0.19885 -0.19958 0.07904 0.19572 -0.08635 5 2PZ 0.01228 0.01304 0.02647 0.02101 -0.00513 6 3S 2.47000 1.09084 -0.24735 -0.62009 1.60217 7 3PX -0.07867 -0.46491 1.06728 1.32641 0.20357 8 3PY -0.93128 -0.43688 0.04527 -0.01371 -0.79286 9 3PZ 0.17283 0.04091 0.09425 0.26720 0.12217 10 4XX 0.20733 0.69292 0.20753 -0.12670 0.60749 11 4YY 0.20387 -0.40999 -0.35479 -0.05608 -0.49057 12 4ZZ -0.36963 -0.37157 0.02402 0.08759 -0.19476 13 4XY 0.02914 0.36438 -0.71636 -0.67277 -0.03182 14 4XZ 0.01007 -0.02198 0.13996 0.04594 0.16765 15 4YZ -0.12062 0.02324 0.00454 -0.10218 0.02277 16 2 C 1S -0.02142 0.01296 0.04021 0.00247 0.04093 17 2S 0.13741 -0.05118 -0.06130 -0.00528 0.03379 18 2PX 0.10114 0.07693 0.18149 0.12325 0.11875 19 2PY -0.24723 -0.08380 -0.09268 -0.14703 -0.06040 20 2PZ -0.05278 0.02015 0.04129 -0.00252 0.03274 21 3S -0.26340 -0.13124 -0.78769 -0.30383 -1.33060 22 3PX 0.54945 0.08245 0.40511 0.48231 0.35062 23 3PY -0.71772 0.08264 -0.28725 -0.69067 -0.00569 24 3PZ -0.03618 -0.11133 0.15987 -0.06733 0.17216 25 4XX -0.56401 0.12125 -0.18337 -0.33502 0.04200 26 4YY 0.60425 -0.17987 0.07472 0.32339 -0.06792 27 4ZZ -0.13352 0.13025 0.18106 0.00177 0.12511 28 4XY 0.09433 0.18077 0.34377 0.14869 0.35469 29 4XZ -0.10000 -0.11252 -0.20293 -0.08920 -0.04021 30 4YZ 0.35711 0.17955 0.05322 0.18034 0.00546 31 3 C 1S 0.02142 0.01296 0.04021 -0.00247 -0.04093 32 2S -0.13741 -0.05118 -0.06130 0.00528 -0.03379 33 2PX -0.10114 0.07693 0.18149 -0.12325 -0.11875 34 2PY -0.24723 0.08380 0.09268 -0.14703 -0.06040 35 2PZ -0.05278 -0.02015 -0.04129 -0.00252 0.03274 36 3S 0.26340 -0.13124 -0.78769 0.30383 1.33060 37 3PX -0.54945 0.08245 0.40511 -0.48231 -0.35062 38 3PY -0.71772 -0.08264 0.28725 -0.69067 -0.00569 39 3PZ -0.03618 0.11133 -0.15987 -0.06733 0.17216 40 4XX 0.56401 0.12125 -0.18337 0.33502 -0.04200 41 4YY -0.60425 -0.17987 0.07472 -0.32339 0.06792 42 4ZZ 0.13352 0.13025 0.18106 -0.00177 -0.12511 43 4XY 0.09433 -0.18077 -0.34377 0.14869 0.35469 44 4XZ -0.10000 0.11252 0.20293 -0.08920 -0.04021 45 4YZ -0.35711 0.17955 0.05322 -0.18034 -0.00546 46 4 C 1S 0.05540 -0.04868 -0.01040 -0.00075 0.04235 47 2S 0.03658 0.17422 -0.02885 0.20469 -0.07118 48 2PX 0.14508 -0.26493 0.33604 -0.40732 0.19730 49 2PY -0.19885 0.19958 -0.07904 0.19572 -0.08635 50 2PZ 0.01228 -0.01304 -0.02647 0.02101 -0.00513 51 3S -2.47000 1.09084 -0.24735 0.62009 -1.60217 52 3PX 0.07867 -0.46491 1.06728 -1.32641 -0.20357 53 3PY -0.93128 0.43688 -0.04527 -0.01371 -0.79286 54 3PZ 0.17283 -0.04091 -0.09425 0.26720 0.12217 55 4XX -0.20733 0.69292 0.20753 0.12670 -0.60749 56 4YY -0.20387 -0.40999 -0.35479 0.05608 0.49057 57 4ZZ 0.36963 -0.37157 0.02402 -0.08759 0.19476 58 4XY 0.02914 -0.36438 0.71636 -0.67277 -0.03182 59 4XZ 0.01007 0.02198 -0.13996 0.04594 0.16765 60 4YZ 0.12062 0.02324 0.00454 0.10218 -0.02277 61 5 C 1S -0.04302 0.02456 -0.02477 -0.00566 -0.06885 62 2S -0.17457 -0.14720 0.12654 -0.13323 0.12439 63 2PX 0.12399 -0.37527 0.23975 -0.30254 0.09641 64 2PY -0.13870 0.31755 -0.01363 0.35998 0.04083 65 2PZ -0.01317 -0.00275 -0.03286 -0.01329 -0.02556 66 3S 2.09033 -0.94233 1.05510 0.01378 2.08179 67 3PX 1.34354 -0.45167 0.44032 -0.82547 0.83756 68 3PY 0.04521 0.18408 -0.47834 1.51782 0.76031 69 3PZ -0.14127 0.05021 -0.03187 -0.18300 -0.17172 70 4XX 0.43870 -0.12545 0.52426 -0.62322 -0.35854 71 4YY -0.17996 -0.18101 -0.26213 0.51648 0.48602 72 4ZZ -0.31662 0.24978 -0.17406 0.05167 -0.32931 73 4XY -0.20399 0.44653 -0.15823 0.51974 -0.64362 74 4XZ -0.11672 0.06723 -0.11406 -0.02468 0.09505 75 4YZ 0.03522 -0.15388 0.02042 -0.11120 -0.10127 76 6 C 1S 0.04302 0.02456 -0.02477 0.00566 0.06885 77 2S 0.17457 -0.14720 0.12654 0.13323 -0.12439 78 2PX -0.12399 -0.37527 0.23975 0.30254 -0.09641 79 2PY -0.13870 -0.31755 0.01363 0.35998 0.04083 80 2PZ -0.01317 0.00275 0.03286 -0.01329 -0.02556 81 3S -2.09033 -0.94233 1.05510 -0.01378 -2.08179 82 3PX -1.34354 -0.45167 0.44032 0.82547 -0.83756 83 3PY 0.04521 -0.18408 0.47834 1.51782 0.76031 84 3PZ -0.14127 -0.05021 0.03187 -0.18300 -0.17172 85 4XX -0.43870 -0.12545 0.52426 0.62322 0.35854 86 4YY 0.17996 -0.18101 -0.26213 -0.51648 -0.48602 87 4ZZ 0.31662 0.24978 -0.17406 -0.05167 0.32931 88 4XY -0.20399 -0.44653 0.15823 0.51974 -0.64362 89 4XZ -0.11672 -0.06723 0.11406 -0.02468 0.09505 90 4YZ -0.03522 -0.15388 0.02042 0.11120 0.10127 91 7 H 1S -0.14757 0.19990 0.17535 0.03479 0.22476 92 2S 0.24601 -0.02001 -0.08335 0.02742 0.03529 93 8 H 1S 0.10333 -0.08783 -0.07748 0.01833 -0.04307 94 2S 0.03958 0.02027 -0.02455 -0.00970 0.14329 95 9 H 1S -0.06626 -0.01483 -0.01268 -0.03113 -0.01736 96 2S 0.02651 0.05399 -0.02063 -0.00312 -0.02254 97 10 H 1S 0.14757 0.19990 0.17535 -0.03479 -0.22476 98 2S -0.24601 -0.02001 -0.08335 -0.02742 -0.03529 99 11 H 1S -0.07208 -0.08629 -0.15646 -0.02818 0.29325 100 2S 0.27401 -0.03584 0.10992 0.01451 0.08908 101 12 H 1S 0.07208 -0.08629 -0.15646 0.02818 -0.29325 102 2S -0.27401 -0.03584 0.10992 -0.01451 -0.08908 103 13 H 1S -0.10333 -0.08783 -0.07748 -0.01833 0.04307 104 2S -0.03958 0.02027 -0.02455 0.00970 -0.14329 105 14 H 1S 0.06626 -0.01483 -0.01268 0.03113 0.01736 106 2S -0.02651 0.05399 -0.02063 0.00312 0.02254 101 102 103 104 105 V V V V V Eigenvalues -- 4.09921 4.16097 4.17207 4.37330 4.38662 1 1 C 1S -0.15424 -0.29764 -0.15022 -0.26763 -0.04993 2 2S 1.08276 1.85280 0.85751 1.52954 0.18194 3 2PX -0.09429 -0.00880 0.16063 0.03694 0.17079 4 2PY -0.06784 0.04938 0.06607 0.14314 0.07328 5 2PZ 0.00089 -0.01148 0.00393 -0.01663 0.01551 6 3S 0.22230 0.87026 0.68219 1.81963 0.47888 7 3PX 0.00211 -0.00410 -0.24112 0.06700 -0.25750 8 3PY 0.02901 -0.03267 -0.14487 -0.44801 -0.17134 9 3PZ 0.01189 0.00614 0.02046 0.08175 -0.02369 10 4XX -0.52891 -1.15413 -0.59309 -1.26208 -0.25502 11 4YY -0.60131 -1.15795 -0.61156 -1.03246 -0.19082 12 4ZZ -0.59618 -1.15499 -0.55077 -1.00191 -0.15761 13 4XY 0.04328 -0.03134 -0.15124 -0.00858 -0.14817 14 4XZ 0.00964 -0.00203 0.02212 -0.02881 0.01503 15 4YZ -0.00280 0.00713 -0.03446 0.01930 0.00297 16 2 C 1S -0.09182 -0.10198 -0.27309 0.21538 -0.24994 17 2S 0.56275 0.45019 1.48976 -1.14852 1.36345 18 2PX -0.04827 -0.04791 0.01424 -0.08877 0.02109 19 2PY -0.00805 0.06553 -0.01956 0.02438 0.06179 20 2PZ -0.00275 -0.02216 -0.01154 -0.00910 0.02084 21 3S 0.30116 0.59237 1.05837 -1.36809 1.65952 22 3PX 0.09426 0.02886 0.00747 0.27253 0.00209 23 3PY 0.08626 -0.16051 0.09274 -0.05034 -0.12195 24 3PZ -0.07184 0.04363 0.03896 -0.06535 -0.01082 25 4XX -0.31970 -0.24234 -1.00337 0.93026 -0.91209 26 4YY -0.31004 -0.37257 -0.91112 0.77930 -1.07318 27 4ZZ -0.35849 -0.38354 -1.05724 0.78602 -0.94061 28 4XY -0.04584 -0.07324 -0.03003 -0.10513 0.00160 29 4XZ 0.01899 0.03493 0.02542 0.04737 0.00440 30 4YZ 0.00736 -0.03446 0.03374 -0.07517 -0.06835 31 3 C 1S -0.09182 0.10198 -0.27309 0.21538 0.24994 32 2S 0.56275 -0.45019 1.48976 -1.14852 -1.36345 33 2PX -0.04827 0.04791 0.01424 -0.08877 -0.02109 34 2PY 0.00805 0.06553 0.01956 -0.02438 0.06179 35 2PZ 0.00275 -0.02216 0.01154 0.00910 0.02084 36 3S 0.30116 -0.59237 1.05837 -1.36809 -1.65952 37 3PX 0.09426 -0.02886 0.00747 0.27253 -0.00209 38 3PY -0.08626 -0.16051 -0.09274 0.05034 -0.12195 39 3PZ 0.07184 0.04363 -0.03896 0.06535 -0.01082 40 4XX -0.31970 0.24234 -1.00337 0.93026 0.91209 41 4YY -0.31004 0.37257 -0.91112 0.77930 1.07318 42 4ZZ -0.35849 0.38354 -1.05724 0.78602 0.94061 43 4XY 0.04584 -0.07324 0.03003 0.10513 0.00160 44 4XZ -0.01899 0.03493 -0.02542 -0.04737 0.00440 45 4YZ 0.00736 0.03446 0.03374 -0.07517 0.06835 46 4 C 1S -0.15424 0.29764 -0.15022 -0.26763 0.04993 47 2S 1.08276 -1.85280 0.85751 1.52954 -0.18194 48 2PX -0.09429 0.00880 0.16063 0.03694 -0.17079 49 2PY 0.06784 0.04938 -0.06607 -0.14314 0.07328 50 2PZ -0.00089 -0.01148 -0.00393 0.01663 0.01551 51 3S 0.22230 -0.87026 0.68219 1.81963 -0.47888 52 3PX 0.00211 0.00410 -0.24112 0.06700 0.25750 53 3PY -0.02901 -0.03267 0.14487 0.44801 -0.17134 54 3PZ -0.01189 0.00614 -0.02046 -0.08175 -0.02369 55 4XX -0.52891 1.15413 -0.59309 -1.26208 0.25502 56 4YY -0.60131 1.15795 -0.61156 -1.03246 0.19082 57 4ZZ -0.59618 1.15499 -0.55077 -1.00191 0.15761 58 4XY -0.04328 -0.03134 0.15124 0.00858 -0.14817 59 4XZ -0.00964 -0.00203 -0.02212 0.02881 0.01503 60 4YZ -0.00280 -0.00713 -0.03446 0.01930 -0.00297 61 5 C 1S -0.27963 0.13919 0.17575 0.08569 -0.24333 62 2S 1.84343 -0.90976 -0.92898 -0.44108 1.43541 63 2PX 0.00396 -0.10345 0.15546 0.14678 -0.11659 64 2PY 0.04557 0.14528 -0.06797 -0.10166 -0.06251 65 2PZ -0.00596 -0.00226 -0.00575 -0.00666 0.03071 66 3S 0.62374 -0.40993 -0.88282 -0.77979 1.70170 67 3PX -0.03368 -0.00591 -0.25715 -0.25135 0.31456 68 3PY -0.02298 -0.16194 0.04601 0.03369 0.16259 69 3PZ 0.00461 0.00351 0.04075 0.03647 -0.05839 70 4XX -1.12496 0.42554 0.75036 0.44641 -1.00282 71 4YY -0.99224 0.60424 0.59779 0.35784 -1.16254 72 4ZZ -1.08017 0.55318 0.67230 0.29697 -0.90421 73 4XY -0.00402 0.05636 -0.08099 -0.12157 0.10933 74 4XZ 0.00990 -0.00127 -0.00351 -0.01644 -0.01258 75 4YZ -0.02032 -0.02239 0.02345 0.01155 0.02996 76 6 C 1S -0.27963 -0.13919 0.17575 0.08569 0.24333 77 2S 1.84343 0.90976 -0.92898 -0.44108 -1.43541 78 2PX 0.00396 0.10345 0.15546 0.14678 0.11659 79 2PY -0.04557 0.14528 0.06797 0.10166 -0.06251 80 2PZ 0.00596 -0.00226 0.00575 0.00666 0.03071 81 3S 0.62374 0.40993 -0.88282 -0.77979 -1.70170 82 3PX -0.03368 0.00591 -0.25715 -0.25135 -0.31456 83 3PY 0.02298 -0.16194 -0.04601 -0.03369 0.16259 84 3PZ -0.00461 0.00351 -0.04075 -0.03647 -0.05839 85 4XX -1.12496 -0.42554 0.75036 0.44641 1.00282 86 4YY -0.99224 -0.60424 0.59779 0.35784 1.16254 87 4ZZ -1.08017 -0.55318 0.67230 0.29697 0.90421 88 4XY 0.00402 0.05636 0.08099 0.12157 0.10933 89 4XZ -0.00990 -0.00127 0.00351 0.01644 -0.01258 90 4YZ -0.02032 0.02239 0.02345 0.01155 -0.02996 91 7 H 1S 0.07922 0.12058 0.07728 0.08244 0.02683 92 2S -0.12292 -0.22120 -0.09178 -0.12081 -0.00691 93 8 H 1S 0.02288 0.02419 0.08231 -0.04595 0.02847 94 2S -0.15973 -0.08200 -0.26727 0.14748 -0.26726 95 9 H 1S 0.06571 -0.01927 0.09783 0.00334 -0.02178 96 2S -0.09994 0.17781 -0.32740 0.21302 0.29340 97 10 H 1S 0.07922 -0.12058 0.07728 0.08244 -0.02683 98 2S -0.12292 0.22120 -0.09178 -0.12081 0.00691 99 11 H 1S 0.12890 -0.05295 -0.06415 -0.03156 0.06773 100 2S -0.24046 0.07153 0.06757 0.04230 -0.14236 101 12 H 1S 0.12890 0.05295 -0.06415 -0.03156 -0.06773 102 2S -0.24046 -0.07153 0.06757 0.04230 0.14236 103 13 H 1S 0.02288 -0.02419 0.08231 -0.04595 -0.02847 104 2S -0.15973 0.08200 -0.26727 0.14748 0.26726 105 14 H 1S 0.06571 0.01927 0.09783 0.00334 0.02178 106 2S -0.09994 -0.17781 -0.32740 0.21302 -0.29340 106 V Eigenvalues -- 4.60242 1 1 C 1S 0.16089 2 2S -0.92108 3 2PX -0.09238 4 2PY -0.11559 5 2PZ 0.00896 6 3S -1.89205 7 3PX -0.06217 8 3PY 0.49221 9 3PZ -0.07187 10 4XX 0.91519 11 4YY 0.65584 12 4ZZ 0.57211 13 4XY 0.01871 14 4XZ 0.06603 15 4YZ 0.00214 16 2 C 1S -0.24732 17 2S 1.28129 18 2PX 0.05883 19 2PY 0.01889 20 2PZ 0.04634 21 3S 2.45932 22 3PX -0.23203 23 3PY -0.19084 24 3PZ -0.16297 25 4XX -0.99266 26 4YY -1.08152 27 4ZZ -0.87873 28 4XY 0.08129 29 4XZ -0.01537 30 4YZ -0.03348 31 3 C 1S 0.24732 32 2S -1.28129 33 2PX -0.05883 34 2PY 0.01889 35 2PZ 0.04634 36 3S -2.45932 37 3PX 0.23203 38 3PY -0.19084 39 3PZ -0.16297 40 4XX 0.99266 41 4YY 1.08152 42 4ZZ 0.87873 43 4XY 0.08129 44 4XZ -0.01537 45 4YZ 0.03348 46 4 C 1S -0.16089 47 2S 0.92108 48 2PX 0.09238 49 2PY -0.11559 50 2PZ 0.00896 51 3S 1.89205 52 3PX 0.06217 53 3PY 0.49221 54 3PZ -0.07187 55 4XX -0.91519 56 4YY -0.65584 57 4ZZ -0.57211 58 4XY 0.01871 59 4XZ 0.06603 60 4YZ -0.00214 61 5 C 1S 0.20181 62 2S -1.09517 63 2PX 0.15666 64 2PY 0.02337 65 2PZ -0.01228 66 3S -2.08013 67 3PX -0.55752 68 3PY -0.36124 69 3PZ 0.08319 70 4XX 0.86512 71 4YY 1.01231 72 4ZZ 0.71546 73 4XY -0.14876 74 4XZ 0.00524 75 4YZ -0.04613 76 6 C 1S -0.20181 77 2S 1.09517 78 2PX -0.15666 79 2PY 0.02337 80 2PZ -0.01228 81 3S 2.08013 82 3PX 0.55752 83 3PY -0.36124 84 3PZ 0.08319 85 4XX -0.86512 86 4YY -1.01231 87 4ZZ -0.71546 88 4XY -0.14876 89 4XZ 0.00524 90 4YZ 0.04613 91 7 H 1S -0.03558 92 2S 0.08995 93 8 H 1S -0.00601 94 2S -0.30359 95 9 H 1S 0.03138 96 2S 0.22426 97 10 H 1S 0.03558 98 2S -0.08995 99 11 H 1S -0.06611 100 2S 0.04924 101 12 H 1S 0.06611 102 2S -0.04924 103 13 H 1S 0.00601 104 2S 0.30359 105 14 H 1S -0.03138 106 2S -0.22426 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05313 2 2S -0.06409 0.32777 3 2PX 0.00430 -0.00281 0.41172 4 2PY -0.00009 -0.00464 0.01376 0.41497 5 2PZ 0.00048 0.00197 0.00968 -0.00841 0.33537 6 3S -0.16576 0.26498 -0.01310 0.00064 -0.01553 7 3PX -0.00465 0.01233 0.13751 0.00682 -0.01664 8 3PY -0.00397 0.01899 0.01665 0.13220 0.01652 9 3PZ 0.00022 -0.00076 -0.01350 0.01467 0.23472 10 4XX -0.01632 -0.00455 0.00067 -0.01249 0.00392 11 4YY -0.02057 0.00309 0.00098 0.02052 -0.00368 12 4ZZ -0.01143 -0.01566 0.00143 -0.00059 -0.00061 13 4XY -0.00033 0.00101 -0.01511 -0.00183 -0.00264 14 4XZ -0.00080 0.00160 0.00404 -0.00285 -0.00993 15 4YZ 0.00115 -0.00234 -0.00122 -0.00333 -0.00617 16 2 C 1S 0.01221 -0.02327 -0.05466 0.03102 -0.01533 17 2S -0.02211 0.03842 0.11187 -0.05945 0.03008 18 2PX 0.06186 -0.12891 -0.23806 0.12413 -0.05894 19 2PY -0.03123 0.06705 0.12849 -0.05790 0.01739 20 2PZ 0.01575 -0.03598 -0.06584 0.03735 0.02127 21 3S -0.00351 0.01922 0.12235 -0.09017 0.06168 22 3PX 0.01683 -0.04543 -0.11636 0.05906 -0.03345 23 3PY -0.00646 0.01669 0.06469 -0.02153 0.00187 24 3PZ 0.00376 -0.01163 -0.03640 0.01681 0.00352 25 4XX -0.00476 0.00855 -0.00027 -0.00905 0.00418 26 4YY 0.00012 -0.00120 -0.00038 0.00963 0.00067 27 4ZZ 0.00237 -0.00540 -0.00515 0.00313 -0.00622 28 4XY 0.00460 -0.00878 -0.01002 -0.00131 -0.00389 29 4XZ -0.00199 0.00363 0.00393 -0.00292 -0.00848 30 4YZ 0.00111 -0.00209 -0.00326 0.00049 0.00451 31 3 C 1S -0.00223 0.00477 0.00629 -0.00839 -0.00179 32 2S 0.00524 -0.01255 -0.01582 0.02148 0.00827 33 2PX -0.00543 0.01384 0.01925 -0.00873 0.00800 34 2PY 0.01137 -0.02859 -0.02525 0.03580 -0.00247 35 2PZ -0.00064 0.00217 -0.00292 0.00504 0.00302 36 3S 0.00176 -0.00521 -0.02945 0.04226 0.00725 37 3PX -0.00091 0.00218 0.01752 0.00749 0.03613 38 3PY 0.00802 -0.01687 -0.02037 0.03258 -0.01053 39 3PZ -0.00109 0.00005 -0.00087 0.01524 -0.00391 40 4XX -0.00031 0.00084 0.00008 -0.00034 0.00224 41 4YY -0.00063 0.00112 0.00329 -0.00230 0.00137 42 4ZZ 0.00050 -0.00126 -0.00095 0.00174 -0.00266 43 4XY 0.00163 -0.00368 -0.00784 0.00525 0.00002 44 4XZ -0.00019 0.00054 -0.00088 0.00020 0.00331 45 4YZ 0.00056 -0.00134 -0.00213 0.00168 0.00282 46 4 C 1S -0.00299 0.00560 0.00078 -0.00777 -0.00182 47 2S 0.00560 -0.01023 -0.00425 0.01543 0.00306 48 2PX 0.00078 -0.00425 -0.02387 0.00017 -0.02713 49 2PY 0.00777 -0.01543 -0.00017 0.02183 -0.01045 50 2PZ 0.00182 -0.00306 0.02713 -0.01045 -0.12467 51 3S 0.01823 -0.03409 0.03212 0.05497 0.03104 52 3PX 0.00022 -0.00105 -0.01907 -0.00876 -0.01825 53 3PY 0.00691 -0.01377 0.02561 0.01458 0.00747 54 3PZ 0.00146 -0.00240 0.02180 -0.01042 -0.11228 55 4XX -0.00036 0.00114 -0.00039 -0.00087 0.00093 56 4YY 0.00020 -0.00073 0.00104 0.00047 -0.00014 57 4ZZ -0.00016 0.00026 -0.00041 -0.00020 -0.00113 58 4XY -0.00017 0.00025 -0.00259 -0.00041 0.00044 59 4XZ -0.00014 0.00032 0.00029 0.00010 0.00205 60 4YZ -0.00002 0.00015 0.00013 -0.00014 0.00085 61 5 C 1S -0.00342 0.00763 -0.00762 -0.01187 0.00007 62 2S 0.00873 -0.01916 0.02418 0.03047 0.00099 63 2PX 0.00579 -0.01176 0.01416 0.00938 0.00698 64 2PY 0.01435 -0.03767 0.02909 0.04024 -0.00571 65 2PZ -0.00023 0.00249 -0.00765 -0.00852 -0.02426 66 3S -0.00020 -0.00607 -0.03172 0.04678 -0.02351 67 3PX -0.00647 0.01063 -0.03691 -0.02923 -0.01046 68 3PY 0.00592 -0.01667 -0.00137 0.04387 -0.01127 69 3PZ 0.00228 -0.00375 0.00429 -0.00471 -0.03395 70 4XX -0.00020 0.00087 -0.00132 -0.00096 -0.00141 71 4YY -0.00075 0.00134 -0.00398 -0.00316 0.00304 72 4ZZ 0.00008 -0.00011 0.00093 0.00017 -0.00213 73 4XY -0.00188 0.00392 -0.00624 -0.00582 -0.00214 74 4XZ 0.00038 -0.00070 0.00216 0.00039 -0.00313 75 4YZ -0.00004 0.00019 -0.00170 0.00151 0.01308 76 6 C 1S 0.01991 -0.03902 0.07174 0.04597 0.00326 77 2S -0.03985 0.06849 -0.14814 -0.09096 -0.00738 78 2PX -0.07471 0.14724 -0.21568 -0.15592 -0.04224 79 2PY -0.04258 0.08875 -0.15743 -0.06064 0.03242 80 2PZ -0.00069 0.00287 -0.04370 0.03085 0.29779 81 3S -0.00135 0.02397 -0.07064 -0.07894 0.00132 82 3PX -0.00851 0.03060 -0.02929 -0.03157 -0.02030 83 3PY -0.00856 0.01890 -0.07640 -0.00096 0.01927 84 3PZ 0.00148 0.00015 -0.02368 0.02261 0.20965 85 4XX -0.00319 0.00558 0.00506 -0.00958 -0.00047 86 4YY 0.00087 -0.00314 0.00209 0.01417 0.00058 87 4ZZ 0.00220 -0.00471 0.00537 0.00409 0.00050 88 4XY -0.00491 0.00947 -0.00966 0.00127 -0.00096 89 4XZ -0.00001 0.00010 0.00019 -0.00049 0.01131 90 4YZ -0.00039 0.00095 -0.00140 -0.00016 0.00827 91 7 H 1S -0.06055 0.11521 0.00269 0.26311 -0.02968 92 2S -0.01403 0.02925 -0.00747 0.23786 -0.02770 93 8 H 1S 0.00852 -0.01904 -0.03485 -0.00198 -0.00408 94 2S 0.01046 -0.02028 -0.06580 -0.00120 0.00348 95 9 H 1S 0.00241 -0.00619 -0.00207 0.00547 -0.01334 96 2S 0.00283 -0.00767 0.00241 0.00561 -0.05026 97 10 H 1S -0.00078 0.00090 0.00309 -0.00271 -0.00153 98 2S -0.00019 -0.00139 0.01250 -0.00026 0.00168 99 11 H 1S -0.00777 0.01764 -0.02472 -0.01921 -0.01137 100 2S -0.01286 0.02767 -0.05243 -0.04469 -0.01792 101 12 H 1S 0.01347 -0.02786 0.04295 0.00577 0.00633 102 2S 0.01784 -0.03186 0.09839 0.00530 0.01382 103 13 H 1S -0.00795 0.01945 0.02636 -0.01782 0.01345 104 2S -0.01033 0.02618 0.04133 -0.03839 -0.00062 105 14 H 1S 0.00788 -0.02238 -0.02390 0.01105 -0.01334 106 2S 0.01329 -0.02883 -0.03732 0.02392 -0.06124 6 7 8 9 10 6 3S 0.24458 7 3PX 0.00580 0.05309 8 3PY 0.00848 0.00658 0.04866 9 3PZ -0.00949 -0.01767 0.01653 0.16998 10 4XX -0.00511 -0.00031 -0.00359 0.00213 0.00136 11 4YY 0.00498 0.00087 0.00604 -0.00128 -0.00102 12 4ZZ -0.01153 -0.00017 -0.00113 -0.00076 0.00031 13 4XY 0.00153 -0.00385 -0.00137 -0.00123 -0.00010 14 4XZ 0.00220 0.00181 -0.00159 -0.00784 -0.00003 15 4YZ -0.00146 -0.00008 -0.00163 -0.00404 0.00012 16 2 C 1S 0.00441 -0.00497 0.00340 -0.00422 -0.00456 17 2S 0.01057 0.02098 -0.01584 0.01117 0.00744 18 2PX -0.11143 -0.07624 0.02075 -0.01866 0.00281 19 2PY 0.03695 0.06067 -0.00825 -0.00401 0.00845 20 2PZ -0.01167 -0.02814 -0.00128 -0.00353 -0.00408 21 3S -0.01029 0.01936 -0.02170 0.03076 0.00937 22 3PX -0.03076 -0.03663 0.00635 -0.00991 0.00038 23 3PY 0.00531 0.02813 -0.00346 -0.00574 0.00413 24 3PZ -0.00163 -0.01346 -0.00110 -0.00522 -0.00198 25 4XX 0.00620 0.00080 -0.00186 0.00293 0.00045 26 4YY -0.00041 -0.00008 0.00318 0.00184 -0.00040 27 4ZZ -0.00361 -0.00212 -0.00021 -0.00543 -0.00020 28 4XY -0.00835 -0.00392 -0.00164 -0.00218 0.00046 29 4XZ 0.00426 0.00164 -0.00133 -0.00682 -0.00034 30 4YZ -0.00158 -0.00211 0.00031 0.00332 -0.00022 31 3 C 1S 0.00076 0.00546 -0.00203 -0.00375 0.00045 32 2S -0.00607 -0.01155 0.00637 0.01111 -0.00121 33 2PX 0.01862 0.02884 0.00873 0.00729 -0.00007 34 2PY -0.03788 -0.03091 0.01424 0.00973 -0.00326 35 2PZ 0.01916 0.00585 -0.00781 0.00950 0.00012 36 3S 0.00759 -0.01880 0.01082 0.01320 -0.00216 37 3PX -0.00219 0.01523 0.01167 0.02593 0.00001 38 3PY -0.01999 -0.01402 0.01087 0.00035 -0.00235 39 3PZ 0.01061 0.00197 -0.00059 0.00179 -0.00039 40 4XX 0.00023 0.00134 0.00010 0.00185 0.00016 41 4YY 0.00126 0.00032 -0.00096 0.00139 0.00024 42 4ZZ -0.00179 -0.00052 0.00104 -0.00302 -0.00018 43 4XY -0.00332 -0.00386 0.00076 0.00070 0.00005 44 4XZ 0.00222 0.00029 -0.00030 0.00332 0.00004 45 4YZ -0.00113 -0.00192 0.00025 0.00209 -0.00011 46 4 C 1S 0.01823 0.00022 -0.00691 -0.00146 -0.00036 47 2S -0.03409 -0.00105 0.01377 0.00240 0.00114 48 2PX 0.03212 -0.01907 -0.02561 -0.02180 -0.00039 49 2PY -0.05497 0.00876 0.01458 -0.01042 0.00087 50 2PZ -0.03104 0.01825 0.00747 -0.11228 -0.00093 51 3S -0.06256 0.00913 0.02914 0.02139 0.00173 52 3PX 0.00913 -0.00654 -0.01169 -0.01433 0.00002 53 3PY -0.02914 0.01169 0.00946 0.00237 0.00017 54 3PZ -0.02139 0.01433 0.00237 -0.09737 -0.00070 55 4XX 0.00173 0.00002 -0.00017 0.00070 0.00015 56 4YY 0.00020 0.00010 -0.00029 0.00016 -0.00029 57 4ZZ 0.00109 -0.00026 -0.00045 -0.00099 -0.00001 58 4XY 0.00178 -0.00239 -0.00087 0.00047 0.00004 59 4XZ 0.00189 0.00039 -0.00058 0.00257 -0.00003 60 4YZ -0.00071 0.00019 0.00040 0.00006 0.00004 61 5 C 1S 0.00649 -0.00617 -0.00347 -0.00031 0.00135 62 2S -0.02469 0.01515 0.01356 0.00129 -0.00261 63 2PX -0.07731 0.03012 0.02537 0.00438 0.00042 64 2PY -0.02185 0.02519 -0.00753 -0.00206 -0.00511 65 2PZ -0.03257 -0.00661 0.01432 -0.04311 0.00085 66 3S 0.00395 -0.00203 0.00973 -0.01257 -0.00417 67 3PX -0.00582 -0.00390 -0.00583 -0.00801 0.00068 68 3PY -0.01089 0.00299 0.00571 -0.00683 -0.00277 69 3PZ -0.02887 0.00118 0.00927 -0.04233 0.00029 70 4XX 0.00069 -0.00160 -0.00006 -0.00142 0.00016 71 4YY 0.00177 -0.00092 -0.00152 0.00249 0.00008 72 4ZZ 0.00062 0.00020 -0.00030 -0.00148 0.00004 73 4XY 0.00646 -0.00275 -0.00297 -0.00165 -0.00016 74 4XZ -0.00203 0.00117 0.00059 -0.00307 0.00000 75 4YZ -0.00032 -0.00141 0.00120 0.00975 0.00011 76 6 C 1S -0.00924 0.01383 0.01021 0.00081 -0.00370 77 2S 0.04333 -0.03584 -0.03323 -0.00113 0.00601 78 2PX 0.14923 -0.06005 -0.05567 -0.02625 -0.00585 79 2PY 0.05122 -0.06641 0.00026 0.02236 0.00913 80 2PZ -0.02063 -0.03069 0.02949 0.20963 0.00099 81 3S -0.00469 -0.00816 -0.02299 0.00196 0.00640 82 3PX 0.02518 -0.00372 -0.00786 -0.01441 -0.00211 83 3PY 0.00666 -0.03009 0.00468 0.01559 0.00302 84 3PZ -0.01725 -0.01978 0.02194 0.14955 0.00156 85 4XX 0.00296 0.00134 -0.00183 -0.00130 0.00069 86 4YY -0.00202 0.00116 0.00410 0.00137 -0.00066 87 4ZZ -0.00328 0.00110 0.00136 0.00001 -0.00025 88 4XY 0.01131 -0.00340 -0.00027 -0.00009 -0.00061 89 4XZ -0.00128 -0.00048 0.00074 0.00786 0.00027 90 4YZ 0.00181 -0.00101 -0.00008 0.00677 0.00005 91 7 H 1S 0.10219 0.00869 0.08810 -0.00770 -0.01095 92 2S 0.03258 0.00147 0.07245 -0.00591 -0.01006 93 8 H 1S -0.03761 -0.00958 -0.00195 0.00471 0.00844 94 2S -0.03479 -0.01688 -0.00085 0.00991 0.00622 95 9 H 1S -0.01551 -0.00458 0.00868 -0.01588 -0.00101 96 2S -0.01634 -0.00049 0.00609 -0.04633 -0.00148 97 10 H 1S 0.01401 -0.00339 -0.00231 0.00015 -0.00104 98 2S 0.01503 0.00078 -0.00335 0.00295 -0.00223 99 11 H 1S 0.04372 -0.02445 -0.01099 -0.01063 0.00032 100 2S 0.05216 -0.03376 -0.02155 -0.01495 0.00121 101 12 H 1S -0.05372 0.01137 0.01056 0.00106 0.00898 102 2S -0.05766 0.02869 0.01473 0.00307 0.00730 103 13 H 1S 0.02904 0.02797 -0.00202 0.01084 0.00094 104 2S 0.03176 0.03429 -0.00881 -0.00008 0.00149 105 14 H 1S -0.01472 -0.01627 -0.00666 -0.02410 -0.00007 106 2S -0.01679 -0.01494 -0.00260 -0.05666 -0.00247 11 12 13 14 15 11 4YY 0.00182 12 4ZZ -0.00011 0.00093 13 4XY -0.00001 -0.00009 0.00094 14 4XZ -0.00012 0.00008 -0.00010 0.00074 15 4YZ -0.00018 0.00010 0.00009 0.00015 0.00022 16 2 C 1S 0.00097 0.00098 0.00431 -0.00163 0.00073 17 2S -0.00240 -0.00239 -0.00825 0.00292 -0.00133 18 2PX 0.00209 0.00379 0.01027 -0.00390 0.00214 19 2PY -0.01048 -0.00142 0.00208 0.00254 0.00036 20 2PZ 0.00026 0.00555 0.00283 0.00927 -0.00291 21 3S -0.00555 -0.00133 -0.00941 0.00201 -0.00141 22 3PX 0.00213 0.00105 0.00513 -0.00116 0.00122 23 3PY -0.00490 -0.00001 0.00025 0.00156 0.00042 24 3PZ 0.00029 0.00227 0.00175 0.00441 -0.00116 25 4XX -0.00058 -0.00044 0.00028 -0.00029 0.00004 26 4YY 0.00069 -0.00009 -0.00016 -0.00042 -0.00003 27 4ZZ 0.00002 0.00050 0.00026 0.00073 0.00000 28 4XY -0.00028 0.00026 0.00039 -0.00017 0.00020 29 4XZ 0.00011 -0.00002 -0.00013 0.00059 0.00008 30 4YZ 0.00016 0.00010 -0.00009 -0.00013 -0.00009 31 3 C 1S -0.00127 -0.00001 0.00105 0.00071 0.00016 32 2S 0.00281 -0.00027 -0.00217 -0.00173 -0.00015 33 2PX -0.00100 0.00035 0.00131 0.00049 -0.00033 34 2PY 0.00832 -0.00108 -0.00634 -0.00347 -0.00050 35 2PZ 0.00225 -0.00156 -0.00174 -0.00085 -0.00062 36 3S 0.00329 -0.00047 -0.00241 -0.00154 0.00000 37 3PX 0.00008 0.00009 0.00025 -0.00146 -0.00095 38 3PY 0.00476 -0.00042 -0.00212 -0.00165 0.00002 39 3PZ 0.00170 -0.00069 -0.00101 -0.00031 -0.00020 40 4XX -0.00025 -0.00003 0.00019 -0.00001 0.00002 41 4YY 0.00006 -0.00018 -0.00033 -0.00014 -0.00001 42 4ZZ -0.00004 0.00025 0.00017 0.00026 -0.00004 43 4XY 0.00016 0.00007 0.00023 -0.00020 0.00003 44 4XZ -0.00002 -0.00005 0.00005 -0.00004 0.00003 45 4YZ 0.00020 0.00007 -0.00018 0.00009 -0.00008 46 4 C 1S 0.00020 -0.00016 0.00017 0.00014 -0.00002 47 2S -0.00073 0.00026 -0.00025 -0.00032 0.00015 48 2PX 0.00104 -0.00041 0.00259 -0.00029 0.00013 49 2PY -0.00047 0.00020 -0.00041 0.00010 0.00014 50 2PZ 0.00014 0.00113 0.00044 0.00205 -0.00085 51 3S 0.00020 0.00109 -0.00178 -0.00189 -0.00071 52 3PX 0.00010 -0.00026 0.00239 -0.00039 0.00019 53 3PY 0.00029 0.00045 -0.00087 -0.00058 -0.00040 54 3PZ -0.00016 0.00099 0.00047 0.00257 -0.00006 55 4XX -0.00029 -0.00001 -0.00004 0.00003 0.00004 56 4YY 0.00050 -0.00005 0.00003 -0.00012 -0.00006 57 4ZZ -0.00005 0.00003 0.00004 0.00007 0.00001 58 4XY -0.00003 -0.00004 -0.00020 -0.00007 0.00000 59 4XZ 0.00012 -0.00007 -0.00007 0.00002 0.00006 60 4YZ -0.00006 0.00001 0.00000 -0.00006 -0.00009 61 5 C 1S -0.00181 -0.00012 -0.00101 0.00030 0.00018 62 2S 0.00416 0.00035 0.00188 -0.00066 -0.00047 63 2PX 0.00057 0.00015 0.00073 -0.00014 -0.00025 64 2PY 0.01029 -0.00027 0.00637 -0.00187 -0.00126 65 2PZ -0.00239 0.00079 0.00050 -0.00211 -0.00256 66 3S 0.00515 -0.00008 0.00439 -0.00016 -0.00017 67 3PX -0.00129 -0.00053 0.00213 0.00033 0.00030 68 3PY 0.00496 0.00006 0.00218 -0.00064 -0.00064 69 3PZ -0.00115 0.00084 0.00061 -0.00066 -0.00146 70 4XX -0.00035 0.00002 -0.00024 0.00005 0.00004 71 4YY 0.00009 -0.00015 0.00039 -0.00015 -0.00005 72 4ZZ -0.00010 0.00005 -0.00013 0.00013 0.00006 73 4XY -0.00009 -0.00016 0.00028 0.00003 0.00005 74 4XZ 0.00002 0.00006 -0.00002 0.00006 -0.00006 75 4YZ -0.00008 -0.00006 -0.00011 -0.00047 -0.00020 76 6 C 1S 0.00117 0.00233 -0.00470 -0.00011 -0.00034 77 2S -0.00317 -0.00500 0.00962 0.00002 0.00074 78 2PX -0.00023 -0.00660 0.01130 -0.00023 0.00103 79 2PY -0.01258 -0.00319 -0.00102 -0.00032 0.00051 80 2PZ 0.00047 -0.00162 0.00077 -0.01314 -0.00648 81 3S -0.00414 -0.00258 0.00664 -0.00043 0.00074 82 3PX 0.00012 -0.00121 0.00200 0.00011 0.00041 83 3PY -0.00363 -0.00085 0.00068 -0.00088 0.00000 84 3PZ -0.00034 -0.00117 -0.00034 -0.00928 -0.00420 85 4XX -0.00084 -0.00017 -0.00044 0.00027 0.00008 86 4YY 0.00101 0.00008 0.00007 -0.00017 -0.00012 87 4ZZ 0.00012 0.00031 -0.00035 -0.00003 -0.00005 88 4XY 0.00044 -0.00042 0.00043 -0.00010 -0.00006 89 4XZ -0.00022 -0.00003 -0.00010 -0.00032 -0.00021 90 4YZ -0.00007 -0.00007 -0.00010 -0.00019 -0.00004 91 7 H 1S 0.01635 -0.00588 -0.00028 -0.00070 -0.00269 92 2S 0.01521 -0.00220 0.00014 -0.00118 -0.00200 93 8 H 1S -0.00409 -0.00106 0.00263 -0.00334 0.00137 94 2S -0.00375 -0.00077 0.00461 -0.00442 0.00117 95 9 H 1S -0.00045 0.00142 0.00071 0.00099 0.00012 96 2S -0.00039 0.00197 0.00124 0.00303 0.00023 97 10 H 1S 0.00152 -0.00001 0.00020 -0.00033 -0.00022 98 2S 0.00311 -0.00011 0.00009 -0.00063 -0.00044 99 11 H 1S -0.00239 -0.00014 -0.00080 0.00034 0.00032 100 2S -0.00387 -0.00066 -0.00008 0.00060 0.00073 101 12 H 1S -0.00619 0.00104 -0.00380 0.00158 0.00051 102 2S -0.00587 0.00177 -0.00657 0.00156 0.00022 103 13 H 1S -0.00207 -0.00036 0.00085 0.00056 -0.00007 104 2S -0.00311 -0.00055 0.00082 0.00158 0.00051 105 14 H 1S -0.00049 0.00336 0.00020 0.00779 -0.00156 106 2S 0.00060 0.00378 0.00200 0.00756 -0.00057 16 17 18 19 20 16 2 C 1S 2.05057 17 2S -0.05344 0.30585 18 2PX -0.00246 0.00256 0.39556 19 2PY -0.00077 -0.00211 0.00743 0.38813 20 2PZ -0.00108 -0.00031 -0.00385 -0.00493 0.40177 21 3S -0.18477 0.28063 -0.03118 0.00019 -0.00988 22 3PX -0.00062 0.00741 0.18240 -0.00491 0.00583 23 3PY -0.00049 0.00215 0.00270 0.16843 0.00042 24 3PZ 0.00006 0.00074 0.00632 0.00228 0.18339 25 4XX -0.01692 -0.00270 -0.00125 0.01342 -0.01048 26 4YY -0.01551 -0.00532 0.00019 -0.01088 -0.00961 27 4ZZ -0.01777 -0.00063 0.00536 0.00067 0.02332 28 4XY -0.00145 0.00293 0.01749 0.00170 -0.00303 29 4XZ 0.00048 -0.00120 -0.00993 -0.00256 0.00724 30 4YZ 0.00039 -0.00101 -0.00317 -0.00988 0.00315 31 3 C 1S 0.01061 -0.01956 0.00319 0.06108 0.02042 32 2S -0.01956 0.03182 -0.00548 -0.12517 -0.04377 33 2PX 0.00319 -0.00548 0.01060 0.00320 0.00001 34 2PY -0.06108 0.12517 -0.00320 -0.28925 -0.09449 35 2PZ -0.02042 0.04377 -0.00001 -0.09449 -0.02771 36 3S 0.00428 0.00839 -0.01277 -0.13079 -0.03439 37 3PX 0.00179 -0.00374 0.00105 -0.00009 -0.01367 38 3PY -0.01381 0.03865 0.01098 -0.13132 -0.04406 39 3PZ -0.00541 0.01632 0.00106 -0.04873 -0.01342 40 4XX 0.00213 -0.00481 0.00088 0.00874 0.00055 41 4YY -0.00594 0.01055 0.00067 -0.00461 -0.00754 42 4ZZ 0.00144 -0.00369 0.00001 0.00346 0.00954 43 4XY -0.00018 0.00024 0.01091 0.00041 0.00018 44 4XZ -0.00013 0.00040 0.00159 -0.00050 -0.00050 45 4YZ -0.00299 0.00560 0.00010 -0.00758 0.00662 46 4 C 1S -0.00223 0.00524 -0.00543 -0.01137 0.00064 47 2S 0.00477 -0.01255 0.01384 0.02859 -0.00217 48 2PX 0.00629 -0.01582 0.01925 0.02525 0.00292 49 2PY 0.00839 -0.02148 0.00873 0.03580 0.00504 50 2PZ 0.00179 -0.00827 -0.00800 -0.00247 0.00302 51 3S 0.00076 -0.00607 0.01862 0.03788 -0.01916 52 3PX 0.00546 -0.01155 0.02884 0.03091 -0.00585 53 3PY 0.00203 -0.00637 -0.00873 0.01424 -0.00781 54 3PZ 0.00375 -0.01111 -0.00729 0.00973 0.00950 55 4XX 0.00045 -0.00121 -0.00007 0.00326 -0.00012 56 4YY -0.00127 0.00281 -0.00100 -0.00832 -0.00225 57 4ZZ -0.00001 -0.00027 0.00035 0.00108 0.00156 58 4XY -0.00105 0.00217 -0.00131 -0.00634 -0.00174 59 4XZ -0.00071 0.00173 -0.00049 -0.00347 -0.00085 60 4YZ 0.00016 -0.00015 -0.00033 0.00050 0.00062 61 5 C 1S -0.00323 0.00580 -0.00853 -0.00351 -0.00307 62 2S 0.00592 -0.01250 0.01652 0.00843 0.00419 63 2PX 0.00623 -0.01530 0.00873 0.02534 0.00375 64 2PY 0.00650 -0.01319 0.03228 -0.01534 0.00494 65 2PZ 0.00562 -0.01834 0.00147 0.02652 -0.00477 66 3S 0.01625 -0.02530 0.06699 0.01199 0.02932 67 3PX 0.00585 -0.00986 0.01636 0.00982 0.00983 68 3PY 0.00551 -0.00837 0.02695 -0.01483 0.01312 69 3PZ 0.00437 -0.01387 0.00105 0.02341 0.00249 70 4XX -0.00021 0.00007 -0.00095 0.00133 -0.00037 71 4YY -0.00011 0.00027 0.00122 -0.00232 -0.00042 72 4ZZ -0.00043 0.00045 -0.00054 0.00020 0.00036 73 4XY 0.00010 -0.00043 0.00071 -0.00070 0.00061 74 4XZ 0.00001 -0.00012 -0.00084 0.00016 0.00056 75 4YZ -0.00021 0.00048 -0.00005 -0.00046 -0.00148 76 6 C 1S -0.00312 0.00807 -0.01532 0.00184 -0.00171 77 2S 0.00694 -0.01698 0.03965 -0.00545 0.00612 78 2PX 0.01295 -0.03212 0.05300 -0.01040 0.01356 79 2PY 0.00056 -0.00486 0.01309 0.00431 -0.00377 80 2PZ 0.00009 -0.00284 0.00944 -0.00723 -0.03870 81 3S 0.00241 -0.01272 0.02977 0.02899 -0.02039 82 3PX 0.00391 -0.01215 0.00987 0.01273 -0.00659 83 3PY 0.00481 -0.00632 0.03815 0.00340 0.00508 84 3PZ -0.00126 0.00094 0.00358 -0.00551 -0.04352 85 4XX -0.00177 0.00368 -0.01074 0.00368 -0.00265 86 4YY 0.00119 -0.00205 0.00546 -0.00292 0.00143 87 4ZZ -0.00015 0.00032 0.00005 0.00037 0.00087 88 4XY 0.00086 -0.00179 0.00340 -0.00209 0.00098 89 4XZ -0.00044 0.00098 -0.00245 0.00052 0.00052 90 4YZ -0.00045 0.00102 -0.00071 -0.00097 -0.00032 91 7 H 1S 0.01202 -0.02528 0.03107 -0.03851 0.01158 92 2S 0.01433 -0.02648 0.06115 -0.07329 0.02266 93 8 H 1S -0.05326 0.10300 0.20350 0.13029 -0.11588 94 2S -0.00730 0.02274 0.17896 0.12030 -0.10761 95 9 H 1S 0.00783 -0.02115 -0.00457 0.01844 0.03023 96 2S 0.01042 -0.02381 -0.00250 0.03600 0.06879 97 10 H 1S -0.00571 0.01303 -0.00223 -0.03252 -0.00758 98 2S -0.00739 0.01756 -0.01259 -0.05582 -0.01176 99 11 H 1S -0.00130 0.00281 -0.00357 -0.00112 -0.00040 100 2S -0.00079 0.00228 -0.00012 -0.00155 0.00001 101 12 H 1S -0.00789 0.01661 -0.03641 0.01671 -0.00860 102 2S -0.01096 0.02277 -0.07313 0.02752 -0.01977 103 13 H 1S 0.00854 -0.01914 -0.01390 0.03183 -0.00469 104 2S 0.00994 -0.02050 -0.02658 0.06397 -0.00491 105 14 H 1S -0.05145 0.09940 0.03598 0.00301 0.26272 106 2S -0.00471 0.01826 0.02820 0.00218 0.23388 21 22 23 24 25 21 3S 0.28464 22 3PX -0.01364 0.09149 23 3PY 0.00276 -0.00265 0.07637 24 3PZ -0.00737 0.00748 0.00246 0.08499 25 4XX -0.00073 -0.00069 0.00512 -0.00453 0.00125 26 4YY -0.00468 0.00010 -0.00437 -0.00446 -0.00007 27 4ZZ -0.00041 0.00264 0.00063 0.01073 -0.00061 28 4XY 0.00201 0.00778 0.00115 -0.00097 0.00005 29 4XZ -0.00148 -0.00403 -0.00089 0.00330 -0.00032 30 4YZ -0.00033 -0.00156 -0.00414 0.00123 -0.00040 31 3 C 1S 0.00428 0.00179 0.01381 0.00541 0.00213 32 2S 0.00839 -0.00374 -0.03865 -0.01632 -0.00481 33 2PX -0.01277 0.00105 -0.01098 -0.00106 0.00088 34 2PY 0.13079 0.00009 -0.13132 -0.04873 -0.00874 35 2PZ 0.03439 0.01367 -0.04406 -0.01342 -0.00055 36 3S -0.01401 -0.00373 -0.03870 -0.01169 -0.00509 37 3PX -0.00373 -0.00506 -0.00687 -0.00776 0.00070 38 3PY 0.03870 0.00687 -0.05972 -0.02182 -0.00406 39 3PZ 0.01169 0.00776 -0.02182 -0.00667 -0.00071 40 4XX -0.00509 0.00070 0.00406 0.00071 0.00044 41 4YY 0.01087 0.00108 -0.00258 -0.00381 0.00007 42 4ZZ -0.00360 -0.00133 0.00157 0.00427 -0.00030 43 4XY 0.00032 0.00530 0.00037 0.00011 -0.00005 44 4XZ -0.00020 0.00197 -0.00030 -0.00007 0.00012 45 4YZ 0.00557 0.00064 -0.00320 0.00296 -0.00045 46 4 C 1S 0.00176 -0.00091 -0.00802 0.00109 -0.00031 47 2S -0.00521 0.00218 0.01687 -0.00005 0.00084 48 2PX -0.02945 0.01752 0.02037 0.00087 0.00008 49 2PY -0.04226 -0.00749 0.03258 0.01524 0.00034 50 2PZ -0.00725 -0.03613 -0.01053 -0.00391 -0.00224 51 3S 0.00759 -0.00219 0.01999 -0.01061 0.00023 52 3PX -0.01880 0.01523 0.01402 -0.00197 0.00134 53 3PY -0.01082 -0.01167 0.01087 -0.00059 -0.00010 54 3PZ -0.01320 -0.02593 0.00035 0.00179 -0.00185 55 4XX -0.00216 0.00001 0.00235 0.00039 0.00016 56 4YY 0.00329 0.00008 -0.00476 -0.00170 -0.00025 57 4ZZ -0.00047 0.00009 0.00042 0.00069 -0.00003 58 4XY 0.00241 -0.00025 -0.00212 -0.00101 -0.00019 59 4XZ 0.00154 0.00146 -0.00165 -0.00031 0.00001 60 4YZ 0.00000 -0.00095 -0.00002 0.00020 0.00002 61 5 C 1S 0.01567 -0.00531 -0.00237 -0.00334 0.00001 62 2S -0.02470 0.00750 0.00381 0.00503 -0.00031 63 2PX -0.02019 -0.01045 0.00806 0.00958 0.00090 64 2PY -0.04172 0.02385 -0.01453 0.00276 -0.00205 65 2PZ -0.00723 -0.03892 0.00436 -0.00817 0.00017 66 3S -0.05045 0.03750 0.00386 0.01886 -0.00015 67 3PX -0.01299 0.00516 0.00138 0.00754 0.00127 68 3PY -0.02137 0.01491 -0.00782 0.00652 -0.00182 69 3PZ -0.00866 -0.02664 0.00567 -0.00241 -0.00036 70 4XX 0.00059 -0.00094 0.00148 -0.00008 0.00005 71 4YY 0.00054 0.00118 -0.00193 -0.00053 0.00008 72 4ZZ 0.00064 -0.00013 0.00018 0.00008 -0.00007 73 4XY -0.00157 0.00124 -0.00043 0.00050 0.00019 74 4XZ 0.00004 -0.00161 -0.00024 0.00004 -0.00011 75 4YZ 0.00155 0.00002 -0.00035 -0.00078 0.00020 76 6 C 1S 0.00355 -0.00827 0.00376 -0.00054 -0.00158 77 2S -0.01731 0.02321 -0.00724 0.00400 0.00331 78 2PX -0.06518 0.04467 -0.02430 0.01846 0.00805 79 2PY 0.02791 -0.00747 0.00638 -0.00312 0.00401 80 2PZ 0.01814 -0.01081 -0.01525 -0.02332 0.00477 81 3S -0.00576 0.01024 0.00753 -0.00979 0.00338 82 3PX -0.02196 0.00654 0.00089 0.00135 0.00230 83 3PY 0.00021 0.01323 0.00392 0.00323 0.00126 84 3PZ 0.01885 -0.00856 -0.00936 -0.02404 0.00357 85 4XX 0.00611 -0.00569 0.00212 -0.00153 0.00025 86 4YY -0.00417 0.00317 -0.00128 0.00088 -0.00035 87 4ZZ 0.00040 -0.00045 0.00026 0.00026 -0.00019 88 4XY -0.00382 0.00308 -0.00186 0.00077 0.00024 89 4XZ 0.00247 -0.00164 0.00012 -0.00004 0.00013 90 4YZ 0.00149 0.00084 -0.00035 -0.00006 0.00015 91 7 H 1S -0.05736 0.02337 -0.01996 0.00749 -0.00364 92 2S -0.05471 0.03589 -0.03311 0.01157 -0.00593 93 8 H 1S 0.08508 0.09098 0.05637 -0.04696 0.00669 94 2S 0.01132 0.07653 0.05067 -0.04379 0.00717 95 9 H 1S -0.02490 -0.01426 0.01404 0.01516 -0.00219 96 2S -0.02503 -0.01357 0.01761 0.03147 -0.00271 97 10 H 1S 0.02706 0.00317 -0.02475 -0.01167 -0.00084 98 2S 0.02651 -0.00052 -0.03564 -0.01294 -0.00166 99 11 H 1S 0.00727 0.00118 0.00359 -0.00255 0.00054 100 2S 0.00706 0.00429 0.00347 -0.00141 0.00128 101 12 H 1S 0.04592 -0.03091 0.01899 -0.01016 -0.00182 102 2S 0.05237 -0.04998 0.02372 -0.01479 -0.00155 103 13 H 1S -0.03409 -0.00461 0.01481 0.00073 0.00217 104 2S -0.02874 -0.00835 0.02610 0.00046 0.00363 105 14 H 1S 0.08230 0.02282 0.00460 0.12137 -0.00790 106 2S 0.00454 0.01441 0.00363 0.10778 -0.00760 26 27 28 29 30 26 4YY 0.00120 27 4ZZ -0.00060 0.00192 28 4XY -0.00015 0.00012 0.00130 29 4XZ -0.00018 0.00048 -0.00044 0.00072 30 4YZ 0.00017 0.00020 -0.00022 0.00006 0.00058 31 3 C 1S -0.00594 0.00144 0.00018 0.00013 -0.00299 32 2S 0.01055 -0.00369 -0.00024 -0.00040 0.00560 33 2PX 0.00067 0.00001 -0.01091 -0.00159 0.00010 34 2PY 0.00461 -0.00346 0.00041 -0.00050 0.00758 35 2PZ 0.00754 -0.00954 0.00018 -0.00050 -0.00662 36 3S 0.01087 -0.00360 -0.00032 0.00020 0.00557 37 3PX 0.00108 -0.00133 -0.00530 -0.00197 0.00064 38 3PY 0.00258 -0.00157 0.00037 -0.00030 0.00320 39 3PZ 0.00381 -0.00427 0.00011 -0.00007 -0.00296 40 4XX 0.00007 -0.00030 0.00005 -0.00012 -0.00045 41 4YY 0.00006 -0.00052 0.00012 -0.00020 -0.00017 42 4ZZ -0.00052 0.00108 -0.00021 0.00024 0.00045 43 4XY -0.00012 0.00021 0.00092 -0.00027 -0.00003 44 4XZ 0.00020 -0.00024 -0.00027 -0.00016 -0.00009 45 4YZ -0.00017 0.00045 0.00003 0.00009 0.00035 46 4 C 1S -0.00063 0.00050 -0.00163 0.00019 0.00056 47 2S 0.00112 -0.00126 0.00368 -0.00054 -0.00134 48 2PX 0.00329 -0.00095 0.00784 0.00088 -0.00213 49 2PY 0.00230 -0.00174 0.00525 0.00020 -0.00168 50 2PZ -0.00137 0.00266 0.00002 0.00331 -0.00282 51 3S 0.00126 -0.00179 0.00332 -0.00222 -0.00113 52 3PX 0.00032 -0.00052 0.00386 -0.00029 -0.00192 53 3PY 0.00096 -0.00104 0.00076 -0.00030 -0.00025 54 3PZ -0.00139 0.00302 0.00070 0.00332 -0.00209 55 4XX 0.00024 -0.00018 -0.00005 -0.00004 -0.00011 56 4YY 0.00006 -0.00004 -0.00016 0.00002 0.00020 57 4ZZ -0.00018 0.00025 -0.00007 0.00005 0.00007 58 4XY 0.00033 -0.00017 0.00023 0.00005 0.00018 59 4XZ 0.00014 -0.00026 -0.00020 -0.00004 -0.00009 60 4YZ -0.00001 -0.00004 -0.00003 -0.00003 -0.00008 61 5 C 1S -0.00012 -0.00020 0.00007 0.00031 0.00023 62 2S 0.00027 0.00012 -0.00054 -0.00062 -0.00038 63 2PX -0.00110 -0.00042 -0.00064 -0.00081 -0.00046 64 2PY 0.00151 0.00054 0.00175 -0.00055 -0.00003 65 2PZ -0.00126 0.00117 0.00222 -0.00016 -0.00082 66 3S 0.00024 0.00176 0.00150 -0.00064 -0.00152 67 3PX -0.00129 0.00041 0.00093 0.00008 -0.00060 68 3PY 0.00108 0.00101 0.00185 -0.00007 -0.00007 69 3PZ -0.00138 0.00182 0.00151 0.00050 -0.00055 70 4XX 0.00007 -0.00007 0.00031 0.00008 -0.00009 71 4YY -0.00008 -0.00002 -0.00012 -0.00012 0.00012 72 4ZZ -0.00002 0.00011 -0.00003 0.00009 0.00000 73 4XY -0.00008 0.00003 0.00019 0.00011 -0.00002 74 4XZ -0.00004 0.00010 -0.00005 0.00009 -0.00008 75 4YZ 0.00015 -0.00037 -0.00006 -0.00042 0.00019 76 6 C 1S 0.00117 0.00005 -0.00073 0.00010 -0.00011 77 2S -0.00222 0.00021 0.00191 -0.00037 0.00005 78 2PX -0.00467 0.00041 0.00294 0.00152 -0.00034 79 2PY -0.00137 -0.00110 0.00151 -0.00125 0.00055 80 2PZ 0.00311 -0.00834 -0.00033 -0.01040 0.00398 81 3S -0.00237 -0.00059 0.00058 -0.00146 -0.00044 82 3PX -0.00123 -0.00019 0.00036 0.00042 -0.00055 83 3PY -0.00002 -0.00022 0.00232 -0.00152 -0.00015 84 3PZ 0.00269 -0.00688 -0.00036 -0.00757 0.00267 85 4XX -0.00020 -0.00024 -0.00032 0.00026 -0.00007 86 4YY 0.00035 0.00009 -0.00001 -0.00015 0.00004 87 4ZZ 0.00006 0.00009 0.00001 -0.00003 0.00000 88 4XY 0.00002 0.00002 0.00002 0.00003 0.00001 89 4XZ 0.00003 -0.00023 -0.00016 -0.00029 0.00015 90 4YZ 0.00008 -0.00023 -0.00012 -0.00021 0.00014 91 7 H 1S 0.00611 0.00047 -0.00406 0.00048 -0.00011 92 2S 0.00604 0.00182 -0.00132 -0.00023 0.00092 93 8 H 1S -0.00233 -0.00416 0.01194 -0.00867 -0.00607 94 2S -0.00107 -0.00471 0.01062 -0.00789 -0.00536 95 9 H 1S -0.00192 0.00683 -0.00141 0.00107 0.00619 96 2S -0.00489 0.00960 -0.00107 0.00275 0.00408 97 10 H 1S -0.00074 0.00070 -0.00194 -0.00002 0.00096 98 2S -0.00030 0.00054 -0.00307 0.00018 0.00190 99 11 H 1S -0.00002 0.00021 0.00097 0.00064 -0.00022 100 2S -0.00041 0.00004 0.00248 0.00096 -0.00046 101 12 H 1S 0.00044 -0.00032 -0.00115 0.00002 -0.00013 102 2S 0.00059 -0.00143 -0.00266 0.00053 -0.00024 103 13 H 1S 0.00466 -0.00388 -0.00635 -0.00076 -0.00238 104 2S 0.00156 -0.00333 -0.00595 0.00002 -0.00378 105 14 H 1S -0.00856 0.01708 0.00097 0.00438 0.00139 106 2S -0.00723 0.01663 0.00026 0.00555 0.00162 31 32 33 34 35 31 3 C 1S 2.05057 32 2S -0.05344 0.30585 33 2PX -0.00246 0.00256 0.39556 34 2PY 0.00077 0.00211 -0.00743 0.38813 35 2PZ 0.00108 0.00031 0.00385 -0.00493 0.40177 36 3S -0.18477 0.28063 -0.03118 -0.00019 0.00988 37 3PX -0.00062 0.00741 0.18240 0.00491 -0.00583 38 3PY 0.00049 -0.00215 -0.00270 0.16843 0.00042 39 3PZ -0.00006 -0.00074 -0.00632 0.00228 0.18339 40 4XX -0.01692 -0.00270 -0.00125 -0.01342 0.01048 41 4YY -0.01551 -0.00532 0.00019 0.01088 0.00961 42 4ZZ -0.01777 -0.00063 0.00536 -0.00067 -0.02332 43 4XY 0.00145 -0.00293 -0.01749 0.00170 -0.00303 44 4XZ -0.00048 0.00120 0.00993 -0.00256 0.00724 45 4YZ 0.00039 -0.00101 -0.00317 0.00988 -0.00315 46 4 C 1S 0.01221 -0.02211 0.06186 0.03123 -0.01575 47 2S -0.02327 0.03842 -0.12891 -0.06705 0.03598 48 2PX -0.05466 0.11187 -0.23806 -0.12849 0.06584 49 2PY -0.03102 0.05945 -0.12413 -0.05790 0.03735 50 2PZ 0.01533 -0.03008 0.05894 0.01739 0.02127 51 3S 0.00441 0.01057 -0.11143 -0.03695 0.01167 52 3PX -0.00497 0.02098 -0.07624 -0.06067 0.02814 53 3PY -0.00340 0.01584 -0.02075 -0.00825 -0.00128 54 3PZ 0.00422 -0.01117 0.01866 -0.00401 -0.00353 55 4XX -0.00456 0.00744 0.00281 -0.00845 0.00408 56 4YY 0.00097 -0.00240 0.00209 0.01048 -0.00026 57 4ZZ 0.00098 -0.00239 0.00379 0.00142 -0.00555 58 4XY -0.00431 0.00825 -0.01027 0.00208 0.00283 59 4XZ 0.00163 -0.00292 0.00390 0.00254 0.00927 60 4YZ 0.00073 -0.00133 0.00214 -0.00036 0.00291 61 5 C 1S -0.00312 0.00807 -0.01532 -0.00184 0.00171 62 2S 0.00694 -0.01698 0.03965 0.00545 -0.00612 63 2PX 0.01295 -0.03212 0.05300 0.01040 -0.01356 64 2PY -0.00056 0.00486 -0.01309 0.00431 -0.00377 65 2PZ -0.00009 0.00284 -0.00944 -0.00723 -0.03870 66 3S 0.00241 -0.01272 0.02977 -0.02899 0.02039 67 3PX 0.00391 -0.01215 0.00987 -0.01273 0.00659 68 3PY -0.00481 0.00632 -0.03815 0.00340 0.00508 69 3PZ 0.00126 -0.00094 -0.00358 -0.00551 -0.04352 70 4XX -0.00177 0.00368 -0.01074 -0.00368 0.00265 71 4YY 0.00119 -0.00205 0.00546 0.00292 -0.00143 72 4ZZ -0.00015 0.00032 0.00005 -0.00037 -0.00087 73 4XY -0.00086 0.00179 -0.00340 -0.00209 0.00098 74 4XZ 0.00044 -0.00098 0.00245 0.00052 0.00052 75 4YZ -0.00045 0.00102 -0.00071 0.00097 0.00032 76 6 C 1S -0.00323 0.00580 -0.00853 0.00351 0.00307 77 2S 0.00592 -0.01250 0.01652 -0.00843 -0.00419 78 2PX 0.00623 -0.01530 0.00873 -0.02534 -0.00375 79 2PY -0.00650 0.01319 -0.03228 -0.01534 0.00494 80 2PZ -0.00562 0.01834 -0.00147 0.02652 -0.00477 81 3S 0.01625 -0.02530 0.06699 -0.01199 -0.02932 82 3PX 0.00585 -0.00986 0.01636 -0.00982 -0.00983 83 3PY -0.00551 0.00837 -0.02695 -0.01483 0.01312 84 3PZ -0.00437 0.01387 -0.00105 0.02341 0.00249 85 4XX -0.00021 0.00007 -0.00095 -0.00133 0.00037 86 4YY -0.00011 0.00027 0.00122 0.00232 0.00042 87 4ZZ -0.00043 0.00045 -0.00054 -0.00020 -0.00036 88 4XY -0.00010 0.00043 -0.00071 -0.00070 0.00061 89 4XZ -0.00001 0.00012 0.00084 0.00016 0.00056 90 4YZ -0.00021 0.00048 -0.00005 0.00046 0.00148 91 7 H 1S -0.00571 0.01303 -0.00223 0.03252 0.00758 92 2S -0.00739 0.01756 -0.01259 0.05582 0.01176 93 8 H 1S 0.00854 -0.01914 -0.01390 -0.03183 0.00469 94 2S 0.00994 -0.02050 -0.02658 -0.06397 0.00491 95 9 H 1S -0.05145 0.09940 0.03598 -0.00301 -0.26272 96 2S -0.00471 0.01826 0.02820 -0.00218 -0.23388 97 10 H 1S 0.01202 -0.02528 0.03107 0.03851 -0.01158 98 2S 0.01433 -0.02648 0.06115 0.07329 -0.02266 99 11 H 1S -0.00789 0.01661 -0.03641 -0.01671 0.00860 100 2S -0.01096 0.02277 -0.07313 -0.02752 0.01977 101 12 H 1S -0.00130 0.00281 -0.00357 0.00112 0.00040 102 2S -0.00079 0.00228 -0.00012 0.00155 -0.00001 103 13 H 1S -0.05326 0.10300 0.20350 -0.13029 0.11588 104 2S -0.00730 0.02274 0.17896 -0.12030 0.10761 105 14 H 1S 0.00783 -0.02115 -0.00457 -0.01844 -0.03023 106 2S 0.01042 -0.02381 -0.00250 -0.03600 -0.06879 36 37 38 39 40 36 3S 0.28464 37 3PX -0.01364 0.09149 38 3PY -0.00276 0.00265 0.07637 39 3PZ 0.00737 -0.00748 0.00246 0.08499 40 4XX -0.00073 -0.00069 -0.00512 0.00453 0.00125 41 4YY -0.00468 0.00010 0.00437 0.00446 -0.00007 42 4ZZ -0.00041 0.00264 -0.00063 -0.01073 -0.00061 43 4XY -0.00201 -0.00778 0.00115 -0.00097 -0.00005 44 4XZ 0.00148 0.00403 -0.00089 0.00330 0.00032 45 4YZ -0.00033 -0.00156 0.00414 -0.00123 -0.00040 46 4 C 1S -0.00351 0.01683 0.00646 -0.00376 -0.00476 47 2S 0.01922 -0.04543 -0.01669 0.01163 0.00855 48 2PX 0.12235 -0.11636 -0.06469 0.03640 -0.00027 49 2PY 0.09017 -0.05906 -0.02153 0.01681 0.00905 50 2PZ -0.06168 0.03345 0.00187 0.00352 -0.00418 51 3S -0.01029 -0.03076 -0.00531 0.00163 0.00620 52 3PX 0.01936 -0.03663 -0.02813 0.01346 0.00080 53 3PY 0.02170 -0.00635 -0.00346 -0.00110 0.00186 54 3PZ -0.03076 0.00991 -0.00574 -0.00522 -0.00293 55 4XX 0.00937 0.00038 -0.00413 0.00198 0.00045 56 4YY -0.00555 0.00213 0.00490 -0.00029 -0.00058 57 4ZZ -0.00133 0.00105 0.00001 -0.00227 -0.00044 58 4XY 0.00941 -0.00513 0.00025 0.00175 -0.00028 59 4XZ -0.00201 0.00116 0.00156 0.00441 0.00029 60 4YZ -0.00141 0.00122 -0.00042 0.00116 0.00004 61 5 C 1S 0.00355 -0.00827 -0.00376 0.00054 -0.00158 62 2S -0.01731 0.02321 0.00724 -0.00400 0.00331 63 2PX -0.06518 0.04467 0.02430 -0.01846 0.00805 64 2PY -0.02791 0.00747 0.00638 -0.00312 -0.00401 65 2PZ -0.01814 0.01081 -0.01525 -0.02332 -0.00477 66 3S -0.00576 0.01024 -0.00753 0.00979 0.00338 67 3PX -0.02196 0.00654 -0.00089 -0.00135 0.00230 68 3PY -0.00021 -0.01323 0.00392 0.00323 -0.00126 69 3PZ -0.01885 0.00856 -0.00936 -0.02404 -0.00357 70 4XX 0.00611 -0.00569 -0.00212 0.00153 0.00025 71 4YY -0.00417 0.00317 0.00128 -0.00088 -0.00035 72 4ZZ 0.00040 -0.00045 -0.00026 -0.00026 -0.00019 73 4XY 0.00382 -0.00308 -0.00186 0.00077 -0.00024 74 4XZ -0.00247 0.00164 0.00012 -0.00004 -0.00013 75 4YZ 0.00149 0.00084 0.00035 0.00006 0.00015 76 6 C 1S 0.01567 -0.00531 0.00237 0.00334 0.00001 77 2S -0.02470 0.00750 -0.00381 -0.00503 -0.00031 78 2PX -0.02019 -0.01045 -0.00806 -0.00958 0.00090 79 2PY 0.04172 -0.02385 -0.01453 0.00276 0.00205 80 2PZ 0.00723 0.03892 0.00436 -0.00817 -0.00017 81 3S -0.05045 0.03750 -0.00386 -0.01886 -0.00015 82 3PX -0.01299 0.00516 -0.00138 -0.00754 0.00127 83 3PY 0.02137 -0.01491 -0.00782 0.00652 0.00182 84 3PZ 0.00866 0.02664 0.00567 -0.00241 0.00036 85 4XX 0.00059 -0.00094 -0.00148 0.00008 0.00005 86 4YY 0.00054 0.00118 0.00193 0.00053 0.00008 87 4ZZ 0.00064 -0.00013 -0.00018 -0.00008 -0.00007 88 4XY 0.00157 -0.00124 -0.00043 0.00050 -0.00019 89 4XZ -0.00004 0.00161 -0.00024 0.00004 0.00011 90 4YZ 0.00155 0.00002 0.00035 0.00078 0.00020 91 7 H 1S 0.02706 0.00317 0.02475 0.01167 -0.00084 92 2S 0.02651 -0.00052 0.03564 0.01294 -0.00166 93 8 H 1S -0.03409 -0.00461 -0.01481 -0.00073 0.00217 94 2S -0.02874 -0.00835 -0.02610 -0.00046 0.00363 95 9 H 1S 0.08230 0.02282 -0.00460 -0.12137 -0.00790 96 2S 0.00454 0.01441 -0.00363 -0.10778 -0.00760 97 10 H 1S -0.05736 0.02337 0.01996 -0.00749 -0.00364 98 2S -0.05471 0.03589 0.03311 -0.01157 -0.00593 99 11 H 1S 0.04592 -0.03091 -0.01899 0.01016 -0.00182 100 2S 0.05237 -0.04998 -0.02372 0.01479 -0.00155 101 12 H 1S 0.00727 0.00118 -0.00359 0.00255 0.00054 102 2S 0.00706 0.00429 -0.00347 0.00141 0.00128 103 13 H 1S 0.08508 0.09098 -0.05637 0.04696 0.00669 104 2S 0.01132 0.07653 -0.05067 0.04379 0.00717 105 14 H 1S -0.02490 -0.01426 -0.01404 -0.01516 -0.00219 106 2S -0.02503 -0.01357 -0.01761 -0.03147 -0.00271 41 42 43 44 45 41 4YY 0.00120 42 4ZZ -0.00060 0.00192 43 4XY 0.00015 -0.00012 0.00130 44 4XZ 0.00018 -0.00048 -0.00044 0.00072 45 4YZ 0.00017 0.00020 0.00022 -0.00006 0.00058 46 4 C 1S 0.00012 0.00237 -0.00460 0.00199 0.00111 47 2S -0.00120 -0.00540 0.00878 -0.00363 -0.00209 48 2PX -0.00038 -0.00515 0.01002 -0.00393 -0.00326 49 2PY -0.00963 -0.00313 -0.00131 -0.00292 -0.00049 50 2PZ -0.00067 0.00622 -0.00389 -0.00848 -0.00451 51 3S -0.00041 -0.00361 0.00835 -0.00426 -0.00158 52 3PX -0.00008 -0.00212 0.00392 -0.00164 -0.00211 53 3PY -0.00318 0.00021 -0.00164 -0.00133 -0.00031 54 3PZ -0.00184 0.00543 -0.00218 -0.00682 -0.00332 55 4XX -0.00040 -0.00020 -0.00046 0.00034 -0.00022 56 4YY 0.00069 0.00002 0.00028 -0.00011 0.00016 57 4ZZ -0.00009 0.00050 -0.00026 0.00002 0.00010 58 4XY 0.00016 -0.00026 0.00039 -0.00013 0.00009 59 4XZ 0.00042 -0.00073 -0.00017 0.00059 0.00013 60 4YZ -0.00003 0.00000 -0.00020 -0.00008 -0.00009 61 5 C 1S 0.00117 0.00005 0.00073 -0.00010 -0.00011 62 2S -0.00222 0.00021 -0.00191 0.00037 0.00005 63 2PX -0.00467 0.00041 -0.00294 -0.00152 -0.00034 64 2PY 0.00137 0.00110 0.00151 -0.00125 -0.00055 65 2PZ -0.00311 0.00834 -0.00033 -0.01040 -0.00398 66 3S -0.00237 -0.00059 -0.00058 0.00146 -0.00044 67 3PX -0.00123 -0.00019 -0.00036 -0.00042 -0.00055 68 3PY 0.00002 0.00022 0.00232 -0.00152 0.00015 69 3PZ -0.00269 0.00688 -0.00036 -0.00757 -0.00267 70 4XX -0.00020 -0.00024 0.00032 -0.00026 -0.00007 71 4YY 0.00035 0.00009 0.00001 0.00015 0.00004 72 4ZZ 0.00006 0.00009 -0.00001 0.00003 0.00000 73 4XY -0.00002 -0.00002 0.00002 0.00003 -0.00001 74 4XZ -0.00003 0.00023 -0.00016 -0.00029 -0.00015 75 4YZ 0.00008 -0.00023 0.00012 0.00021 0.00014 76 6 C 1S -0.00012 -0.00020 -0.00007 -0.00031 0.00023 77 2S 0.00027 0.00012 0.00054 0.00062 -0.00038 78 2PX -0.00110 -0.00042 0.00064 0.00081 -0.00046 79 2PY -0.00151 -0.00054 0.00175 -0.00055 0.00003 80 2PZ 0.00126 -0.00117 0.00222 -0.00016 0.00082 81 3S 0.00024 0.00176 -0.00150 0.00064 -0.00152 82 3PX -0.00129 0.00041 -0.00093 -0.00008 -0.00060 83 3PY -0.00108 -0.00101 0.00185 -0.00007 0.00007 84 3PZ 0.00138 -0.00182 0.00151 0.00050 0.00055 85 4XX 0.00007 -0.00007 -0.00031 -0.00008 -0.00009 86 4YY -0.00008 -0.00002 0.00012 0.00012 0.00012 87 4ZZ -0.00002 0.00011 0.00003 -0.00009 0.00000 88 4XY 0.00008 -0.00003 0.00019 0.00011 0.00002 89 4XZ 0.00004 -0.00010 -0.00005 0.00009 0.00008 90 4YZ 0.00015 -0.00037 0.00006 0.00042 0.00019 91 7 H 1S -0.00074 0.00070 0.00194 0.00002 0.00096 92 2S -0.00030 0.00054 0.00307 -0.00018 0.00190 93 8 H 1S 0.00466 -0.00388 0.00635 0.00076 -0.00238 94 2S 0.00156 -0.00333 0.00595 -0.00002 -0.00378 95 9 H 1S -0.00856 0.01708 -0.00097 -0.00438 0.00139 96 2S -0.00723 0.01663 -0.00026 -0.00555 0.00162 97 10 H 1S 0.00611 0.00047 0.00406 -0.00048 -0.00011 98 2S 0.00604 0.00182 0.00132 0.00023 0.00092 99 11 H 1S 0.00044 -0.00032 0.00115 -0.00002 -0.00013 100 2S 0.00059 -0.00143 0.00266 -0.00053 -0.00024 101 12 H 1S -0.00002 0.00021 -0.00097 -0.00064 -0.00022 102 2S -0.00041 0.00004 -0.00248 -0.00096 -0.00046 103 13 H 1S -0.00233 -0.00416 -0.01194 0.00867 -0.00607 104 2S -0.00107 -0.00471 -0.01062 0.00789 -0.00536 105 14 H 1S -0.00192 0.00683 0.00141 -0.00107 0.00619 106 2S -0.00489 0.00960 0.00107 -0.00275 0.00408 46 47 48 49 50 46 4 C 1S 2.05313 47 2S -0.06409 0.32777 48 2PX 0.00430 -0.00281 0.41172 49 2PY 0.00009 0.00464 -0.01376 0.41497 50 2PZ -0.00048 -0.00197 -0.00968 -0.00841 0.33537 51 3S -0.16576 0.26498 -0.01310 -0.00064 0.01553 52 3PX -0.00465 0.01233 0.13751 -0.00682 0.01664 53 3PY 0.00397 -0.01899 -0.01665 0.13220 0.01652 54 3PZ -0.00022 0.00076 0.01350 0.01467 0.23472 55 4XX -0.01632 -0.00455 0.00067 0.01249 -0.00392 56 4YY -0.02057 0.00309 0.00098 -0.02052 0.00368 57 4ZZ -0.01143 -0.01566 0.00143 0.00059 0.00061 58 4XY 0.00033 -0.00101 0.01511 -0.00183 -0.00264 59 4XZ 0.00080 -0.00160 -0.00404 -0.00285 -0.00993 60 4YZ 0.00115 -0.00234 -0.00122 0.00333 0.00617 61 5 C 1S 0.01991 -0.03902 0.07174 -0.04597 -0.00326 62 2S -0.03985 0.06849 -0.14814 0.09096 0.00738 63 2PX -0.07471 0.14724 -0.21568 0.15592 0.04224 64 2PY 0.04258 -0.08875 0.15743 -0.06064 0.03242 65 2PZ 0.00069 -0.00287 0.04370 0.03085 0.29779 66 3S -0.00135 0.02397 -0.07064 0.07894 -0.00132 67 3PX -0.00851 0.03060 -0.02929 0.03157 0.02030 68 3PY 0.00856 -0.01890 0.07640 -0.00096 0.01927 69 3PZ -0.00148 -0.00015 0.02368 0.02261 0.20965 70 4XX -0.00319 0.00558 0.00506 0.00958 0.00047 71 4YY 0.00087 -0.00314 0.00209 -0.01417 -0.00058 72 4ZZ 0.00220 -0.00471 0.00537 -0.00409 -0.00050 73 4XY 0.00491 -0.00947 0.00966 0.00127 -0.00096 74 4XZ 0.00001 -0.00010 -0.00019 -0.00049 0.01131 75 4YZ -0.00039 0.00095 -0.00140 0.00016 -0.00827 76 6 C 1S -0.00342 0.00763 -0.00762 0.01187 -0.00007 77 2S 0.00873 -0.01916 0.02418 -0.03047 -0.00099 78 2PX 0.00579 -0.01176 0.01416 -0.00938 -0.00698 79 2PY -0.01435 0.03767 -0.02909 0.04024 -0.00571 80 2PZ 0.00023 -0.00249 0.00765 -0.00852 -0.02426 81 3S -0.00020 -0.00607 -0.03172 -0.04678 0.02351 82 3PX -0.00647 0.01063 -0.03691 0.02923 0.01046 83 3PY -0.00592 0.01667 0.00137 0.04387 -0.01127 84 3PZ -0.00228 0.00375 -0.00429 -0.00471 -0.03395 85 4XX -0.00020 0.00087 -0.00132 0.00096 0.00141 86 4YY -0.00075 0.00134 -0.00398 0.00316 -0.00304 87 4ZZ 0.00008 -0.00011 0.00093 -0.00017 0.00213 88 4XY 0.00188 -0.00392 0.00624 -0.00582 -0.00214 89 4XZ -0.00038 0.00070 -0.00216 0.00039 -0.00313 90 4YZ -0.00004 0.00019 -0.00170 -0.00151 -0.01308 91 7 H 1S -0.00078 0.00090 0.00309 0.00271 0.00153 92 2S -0.00019 -0.00139 0.01250 0.00026 -0.00168 93 8 H 1S -0.00795 0.01945 0.02636 0.01782 -0.01345 94 2S -0.01033 0.02618 0.04133 0.03839 0.00062 95 9 H 1S 0.00788 -0.02238 -0.02390 -0.01105 0.01334 96 2S 0.01329 -0.02883 -0.03732 -0.02392 0.06124 97 10 H 1S -0.06055 0.11521 0.00269 -0.26311 0.02968 98 2S -0.01403 0.02925 -0.00747 -0.23786 0.02770 99 11 H 1S 0.01347 -0.02786 0.04295 -0.00577 -0.00633 100 2S 0.01784 -0.03186 0.09839 -0.00530 -0.01382 101 12 H 1S -0.00777 0.01764 -0.02472 0.01921 0.01137 102 2S -0.01286 0.02767 -0.05243 0.04469 0.01792 103 13 H 1S 0.00852 -0.01904 -0.03485 0.00198 0.00408 104 2S 0.01046 -0.02028 -0.06580 0.00120 -0.00348 105 14 H 1S 0.00241 -0.00619 -0.00207 -0.00547 0.01334 106 2S 0.00283 -0.00767 0.00241 -0.00561 0.05026 51 52 53 54 55 51 3S 0.24458 52 3PX 0.00580 0.05309 53 3PY -0.00848 -0.00658 0.04866 54 3PZ 0.00949 0.01767 0.01653 0.16998 55 4XX -0.00511 -0.00031 0.00359 -0.00213 0.00136 56 4YY 0.00498 0.00087 -0.00604 0.00128 -0.00102 57 4ZZ -0.01153 -0.00017 0.00113 0.00076 0.00031 58 4XY -0.00153 0.00385 -0.00137 -0.00123 0.00010 59 4XZ -0.00220 -0.00181 -0.00159 -0.00784 0.00003 60 4YZ -0.00146 -0.00008 0.00163 0.00404 0.00012 61 5 C 1S -0.00924 0.01383 -0.01021 -0.00081 -0.00370 62 2S 0.04333 -0.03584 0.03323 0.00113 0.00601 63 2PX 0.14923 -0.06005 0.05567 0.02625 -0.00585 64 2PY -0.05122 0.06641 0.00026 0.02236 -0.00913 65 2PZ 0.02063 0.03069 0.02949 0.20963 -0.00099 66 3S -0.00469 -0.00816 0.02299 -0.00196 0.00640 67 3PX 0.02518 -0.00372 0.00786 0.01441 -0.00211 68 3PY -0.00666 0.03009 0.00468 0.01559 -0.00302 69 3PZ 0.01725 0.01978 0.02194 0.14955 -0.00156 70 4XX 0.00296 0.00134 0.00183 0.00130 0.00069 71 4YY -0.00202 0.00116 -0.00410 -0.00137 -0.00066 72 4ZZ -0.00328 0.00110 -0.00136 -0.00001 -0.00025 73 4XY -0.01131 0.00340 -0.00027 -0.00009 0.00061 74 4XZ 0.00128 0.00048 0.00074 0.00786 -0.00027 75 4YZ 0.00181 -0.00101 0.00008 -0.00677 0.00005 76 6 C 1S 0.00649 -0.00617 0.00347 0.00031 0.00135 77 2S -0.02469 0.01515 -0.01356 -0.00129 -0.00261 78 2PX -0.07731 0.03012 -0.02537 -0.00438 0.00042 79 2PY 0.02185 -0.02519 -0.00753 -0.00206 0.00511 80 2PZ 0.03257 0.00661 0.01432 -0.04311 -0.00085 81 3S 0.00395 -0.00203 -0.00973 0.01257 -0.00417 82 3PX -0.00582 -0.00390 0.00583 0.00801 0.00068 83 3PY 0.01089 -0.00299 0.00571 -0.00683 0.00277 84 3PZ 0.02887 -0.00118 0.00927 -0.04233 -0.00029 85 4XX 0.00069 -0.00160 0.00006 0.00142 0.00016 86 4YY 0.00177 -0.00092 0.00152 -0.00249 0.00008 87 4ZZ 0.00062 0.00020 0.00030 0.00148 0.00004 88 4XY -0.00646 0.00275 -0.00297 -0.00165 0.00016 89 4XZ 0.00203 -0.00117 0.00059 -0.00307 0.00000 90 4YZ -0.00032 -0.00141 -0.00120 -0.00975 0.00011 91 7 H 1S 0.01401 -0.00339 0.00231 -0.00015 -0.00104 92 2S 0.01503 0.00078 0.00335 -0.00295 -0.00223 93 8 H 1S 0.02904 0.02797 0.00202 -0.01084 0.00094 94 2S 0.03176 0.03429 0.00881 0.00008 0.00149 95 9 H 1S -0.01472 -0.01627 0.00666 0.02410 -0.00007 96 2S -0.01679 -0.01494 0.00260 0.05666 -0.00247 97 10 H 1S 0.10219 0.00869 -0.08810 0.00770 -0.01095 98 2S 0.03258 0.00147 -0.07245 0.00591 -0.01006 99 11 H 1S -0.05372 0.01137 -0.01056 -0.00106 0.00898 100 2S -0.05766 0.02869 -0.01473 -0.00307 0.00730 101 12 H 1S 0.04372 -0.02445 0.01099 0.01063 0.00032 102 2S 0.05216 -0.03376 0.02155 0.01495 0.00121 103 13 H 1S -0.03761 -0.00958 0.00195 -0.00471 0.00844 104 2S -0.03479 -0.01688 0.00085 -0.00991 0.00622 105 14 H 1S -0.01551 -0.00458 -0.00868 0.01588 -0.00101 106 2S -0.01634 -0.00049 -0.00609 0.04633 -0.00148 56 57 58 59 60 56 4YY 0.00182 57 4ZZ -0.00011 0.00093 58 4XY 0.00001 0.00009 0.00094 59 4XZ 0.00012 -0.00008 -0.00010 0.00074 60 4YZ -0.00018 0.00010 -0.00009 -0.00015 0.00022 61 5 C 1S 0.00117 0.00233 0.00470 0.00011 -0.00034 62 2S -0.00317 -0.00500 -0.00962 -0.00002 0.00074 63 2PX -0.00023 -0.00660 -0.01130 0.00023 0.00103 64 2PY 0.01258 0.00319 -0.00102 -0.00032 -0.00051 65 2PZ -0.00047 0.00162 0.00077 -0.01314 0.00648 66 3S -0.00414 -0.00258 -0.00664 0.00043 0.00074 67 3PX 0.00012 -0.00121 -0.00200 -0.00011 0.00041 68 3PY 0.00363 0.00085 0.00068 -0.00088 0.00000 69 3PZ 0.00034 0.00117 -0.00034 -0.00928 0.00420 70 4XX -0.00084 -0.00017 0.00044 -0.00027 0.00008 71 4YY 0.00101 0.00008 -0.00007 0.00017 -0.00012 72 4ZZ 0.00012 0.00031 0.00035 0.00003 -0.00005 73 4XY -0.00044 0.00042 0.00043 -0.00010 0.00006 74 4XZ 0.00022 0.00003 -0.00010 -0.00032 0.00021 75 4YZ -0.00007 -0.00007 0.00010 0.00019 -0.00004 76 6 C 1S -0.00181 -0.00012 0.00101 -0.00030 0.00018 77 2S 0.00416 0.00035 -0.00188 0.00066 -0.00047 78 2PX 0.00057 0.00015 -0.00073 0.00014 -0.00025 79 2PY -0.01029 0.00027 0.00637 -0.00187 0.00126 80 2PZ 0.00239 -0.00079 0.00050 -0.00211 0.00256 81 3S 0.00515 -0.00008 -0.00439 0.00016 -0.00017 82 3PX -0.00129 -0.00053 -0.00213 -0.00033 0.00030 83 3PY -0.00496 -0.00006 0.00218 -0.00064 0.00064 84 3PZ 0.00115 -0.00084 0.00061 -0.00066 0.00146 85 4XX -0.00035 0.00002 0.00024 -0.00005 0.00004 86 4YY 0.00009 -0.00015 -0.00039 0.00015 -0.00005 87 4ZZ -0.00010 0.00005 0.00013 -0.00013 0.00006 88 4XY 0.00009 0.00016 0.00028 0.00003 -0.00005 89 4XZ -0.00002 -0.00006 -0.00002 0.00006 0.00006 90 4YZ -0.00008 -0.00006 0.00011 0.00047 -0.00020 91 7 H 1S 0.00152 -0.00001 -0.00020 0.00033 -0.00022 92 2S 0.00311 -0.00011 -0.00009 0.00063 -0.00044 93 8 H 1S -0.00207 -0.00036 -0.00085 -0.00056 -0.00007 94 2S -0.00311 -0.00055 -0.00082 -0.00158 0.00051 95 9 H 1S -0.00049 0.00336 -0.00020 -0.00779 -0.00156 96 2S 0.00060 0.00378 -0.00200 -0.00756 -0.00057 97 10 H 1S 0.01635 -0.00588 0.00028 0.00070 -0.00269 98 2S 0.01521 -0.00220 -0.00014 0.00118 -0.00200 99 11 H 1S -0.00619 0.00104 0.00380 -0.00158 0.00051 100 2S -0.00587 0.00177 0.00657 -0.00156 0.00022 101 12 H 1S -0.00239 -0.00014 0.00080 -0.00034 0.00032 102 2S -0.00387 -0.00066 0.00008 -0.00060 0.00073 103 13 H 1S -0.00409 -0.00106 -0.00263 0.00334 0.00137 104 2S -0.00375 -0.00077 -0.00461 0.00442 0.00117 105 14 H 1S -0.00045 0.00142 -0.00071 -0.00099 0.00012 106 2S -0.00039 0.00197 -0.00124 -0.00303 0.00023 61 62 63 64 65 61 5 C 1S 2.05262 62 2S -0.06340 0.32805 63 2PX -0.00157 0.00759 0.42456 64 2PY 0.00385 -0.00258 -0.00644 0.40688 65 2PZ 0.00006 -0.00097 -0.01072 -0.00625 0.33770 66 3S -0.15761 0.24441 -0.03499 0.01795 -0.00653 67 3PX 0.01090 -0.03469 0.10897 0.00553 0.00531 68 3PY -0.00081 -0.00411 -0.00593 0.13534 0.01201 69 3PZ -0.00068 0.00359 0.01111 0.01574 0.22773 70 4XX -0.01972 0.00166 -0.00647 -0.01472 0.00496 71 4YY -0.01713 -0.00341 -0.00229 0.01425 -0.00272 72 4ZZ -0.01161 -0.01540 0.00000 0.00059 -0.00118 73 4XY -0.00177 0.00267 -0.01800 -0.00039 0.00244 74 4XZ 0.00125 -0.00248 0.00451 0.00328 0.00961 75 4YZ 0.00113 -0.00235 0.00152 -0.00292 -0.00395 76 6 C 1S 0.01445 -0.02794 -0.00085 -0.07194 0.00987 77 2S -0.02794 0.04797 -0.00442 0.15034 -0.02096 78 2PX -0.00085 -0.00442 0.00647 -0.00269 0.00001 79 2PY 0.07194 -0.15034 0.00269 -0.30683 0.05567 80 2PZ -0.00987 0.02096 -0.00001 0.05567 0.08358 81 3S -0.00431 0.03199 0.05723 0.13083 -0.00626 82 3PX -0.00510 0.01686 0.04668 -0.02421 0.00718 83 3PY 0.01247 -0.03844 0.00400 -0.09798 0.01775 84 3PZ -0.00179 0.00618 0.00484 0.01720 0.04037 85 4XX 0.00273 -0.00656 0.00021 -0.01116 0.00169 86 4YY -0.00727 0.01273 0.00088 0.00681 -0.00399 87 4ZZ 0.00161 -0.00371 -0.00091 -0.00485 0.00341 88 4XY -0.00027 -0.00001 -0.01198 -0.00039 0.00010 89 4XZ 0.00025 -0.00034 0.00226 -0.00057 -0.00018 90 4YZ 0.00147 -0.00264 -0.00027 -0.00391 -0.01128 91 7 H 1S -0.00825 0.01923 0.00130 0.03773 -0.00727 92 2S -0.01144 0.02583 0.00371 0.07435 -0.01539 93 8 H 1S -0.00143 0.00247 0.00444 0.00378 0.00777 94 2S -0.00243 0.00411 0.01123 0.00753 0.03130 95 9 H 1S -0.00026 0.00273 0.00654 0.00631 0.05322 96 2S -0.00121 0.00415 0.01246 0.01286 0.07788 97 10 H 1S 0.01331 -0.02852 -0.02533 0.03611 -0.00419 98 2S 0.01552 -0.02877 -0.04059 0.07969 -0.00808 99 11 H 1S -0.06026 0.11402 -0.23380 -0.12084 0.04076 100 2S -0.01289 0.02512 -0.21647 -0.11012 0.03573 101 12 H 1S 0.01219 -0.02570 0.02142 -0.04604 0.00519 102 2S 0.01350 -0.02432 0.04933 -0.08760 0.01469 103 13 H 1S -0.00639 0.01583 0.02041 -0.01738 -0.02841 104 2S -0.00833 0.02029 0.03997 -0.02453 -0.04718 105 14 H 1S -0.00061 -0.00048 -0.00200 0.00278 0.00018 106 2S -0.00141 0.00191 0.00019 0.01170 0.03285 66 67 68 69 70 66 3S 0.21736 67 3PX -0.02858 0.03994 68 3PY 0.00876 0.00088 0.05167 69 3PZ -0.00327 0.00776 0.01432 0.15737 70 4XX 0.00280 -0.00191 -0.00355 0.00225 0.00132 71 4YY -0.00204 0.00040 0.00359 -0.00135 -0.00071 72 4ZZ -0.01051 0.00143 0.00030 -0.00075 -0.00002 73 4XY 0.00606 -0.00356 0.00021 0.00071 0.00050 74 4XZ -0.00266 0.00158 0.00132 0.00698 -0.00016 75 4YZ -0.00244 0.00005 -0.00117 -0.00356 0.00000 76 6 C 1S -0.00431 -0.00510 -0.01247 0.00179 0.00273 77 2S 0.03199 0.01686 0.03844 -0.00618 -0.00656 78 2PX 0.05723 0.04668 -0.00400 -0.00484 0.00021 79 2PY -0.13083 0.02421 -0.09798 0.01720 0.01116 80 2PZ 0.00626 -0.00718 0.01775 0.04037 -0.00169 81 3S 0.00316 0.02457 0.02700 0.00697 -0.00836 82 3PX 0.02457 0.01907 -0.00903 0.00543 0.00044 83 3PY -0.02700 0.00903 -0.02746 0.00409 0.00454 84 3PZ -0.00697 -0.00543 0.00409 0.01500 -0.00079 85 4XX -0.00836 0.00044 -0.00454 0.00079 0.00038 86 4YY 0.01119 -0.00208 0.00295 -0.00229 -0.00017 87 4ZZ -0.00231 -0.00071 -0.00101 0.00197 0.00025 88 4XY 0.00450 -0.00164 0.00040 -0.00085 0.00019 89 4XZ -0.00192 0.00014 -0.00061 -0.00062 -0.00008 90 4YZ -0.00202 -0.00022 -0.00183 -0.00834 -0.00004 91 7 H 1S 0.03658 -0.01368 0.03130 -0.00400 -0.00119 92 2S 0.04027 -0.01360 0.04315 -0.00719 -0.00241 93 8 H 1S 0.01946 0.00735 0.00253 0.00311 0.00081 94 2S 0.02354 0.01237 0.00596 0.01807 0.00152 95 9 H 1S -0.01284 -0.00511 -0.00143 0.04802 -0.00124 96 2S -0.00763 0.00010 0.00341 0.06672 -0.00173 97 10 H 1S -0.04136 -0.00429 0.00465 -0.00052 -0.00535 98 2S -0.03599 -0.00937 0.01680 -0.00171 -0.00749 99 11 H 1S 0.10896 -0.07108 -0.03556 0.01230 0.01057 100 2S 0.04449 -0.05204 -0.02953 0.00851 0.01016 101 12 H 1S -0.06653 -0.00552 -0.01937 0.00575 0.00083 102 2S -0.06811 -0.00346 -0.03277 0.01100 0.00235 103 13 H 1S 0.02577 0.00796 -0.02200 -0.02343 -0.00206 104 2S 0.02489 0.01330 -0.02578 -0.03402 -0.00259 105 14 H 1S 0.01589 0.00522 0.00895 0.00627 -0.00027 106 2S 0.01806 0.00668 0.01319 0.03187 -0.00029 71 72 73 74 75 71 4YY 0.00129 72 4ZZ 0.00025 0.00088 73 4XY -0.00015 -0.00016 0.00134 74 4XZ 0.00008 0.00011 -0.00026 0.00045 75 4YZ 0.00001 0.00003 -0.00013 -0.00023 0.00063 76 6 C 1S -0.00727 0.00161 0.00027 -0.00025 0.00147 77 2S 0.01273 -0.00371 0.00001 0.00034 -0.00264 78 2PX 0.00088 -0.00091 0.01198 -0.00226 -0.00027 79 2PY -0.00681 0.00485 -0.00039 -0.00057 0.00391 80 2PZ 0.00399 -0.00341 0.00010 -0.00018 0.01128 81 3S 0.01119 -0.00231 -0.00450 0.00192 -0.00202 82 3PX -0.00208 -0.00071 0.00164 -0.00014 -0.00022 83 3PY -0.00295 0.00101 0.00040 -0.00061 0.00183 84 3PZ 0.00229 -0.00197 -0.00085 -0.00062 0.00834 85 4XX -0.00017 0.00025 -0.00019 0.00008 -0.00004 86 4YY -0.00004 -0.00048 -0.00003 -0.00016 0.00001 87 4ZZ -0.00048 0.00024 0.00004 0.00007 0.00010 88 4XY 0.00003 -0.00004 0.00098 -0.00025 0.00004 89 4XZ 0.00016 -0.00007 -0.00025 -0.00004 0.00042 90 4YZ 0.00001 0.00010 -0.00004 -0.00042 0.00049 91 7 H 1S -0.00086 -0.00009 -0.00168 0.00022 -0.00005 92 2S 0.00015 -0.00030 -0.00204 0.00029 -0.00020 93 8 H 1S -0.00003 -0.00036 0.00042 -0.00078 0.00103 94 2S -0.00045 -0.00075 0.00109 -0.00035 0.00125 95 9 H 1S 0.00043 0.00069 -0.00028 0.00065 -0.00097 96 2S 0.00056 0.00081 -0.00051 0.00222 -0.00307 97 10 H 1S 0.00875 0.00072 -0.00516 0.00135 -0.00041 98 2S 0.00943 0.00122 -0.00318 0.00142 -0.00057 99 11 H 1S -0.00504 -0.00570 0.01269 -0.00381 -0.00136 100 2S -0.00451 -0.00198 0.01220 -0.00329 -0.00083 101 12 H 1S 0.00147 0.00084 -0.00773 0.00165 -0.00076 102 2S -0.00236 0.00114 -0.00795 0.00177 -0.00001 103 13 H 1S 0.00012 -0.00017 -0.00048 0.00037 0.00011 104 2S 0.00004 -0.00021 -0.00118 0.00009 -0.00039 105 14 H 1S -0.00026 0.00061 0.00047 0.00067 -0.00217 106 2S -0.00048 0.00076 0.00064 0.00178 -0.00403 76 77 78 79 80 76 6 C 1S 2.05262 77 2S -0.06340 0.32805 78 2PX -0.00157 0.00759 0.42456 79 2PY -0.00385 0.00258 0.00644 0.40688 80 2PZ -0.00006 0.00097 0.01072 -0.00625 0.33770 81 3S -0.15761 0.24441 -0.03499 -0.01795 0.00653 82 3PX 0.01090 -0.03469 0.10897 -0.00553 -0.00531 83 3PY 0.00081 0.00411 0.00593 0.13534 0.01201 84 3PZ 0.00068 -0.00359 -0.01111 0.01574 0.22773 85 4XX -0.01972 0.00166 -0.00647 0.01472 -0.00496 86 4YY -0.01713 -0.00341 -0.00229 -0.01425 0.00272 87 4ZZ -0.01161 -0.01540 0.00000 -0.00059 0.00118 88 4XY 0.00177 -0.00267 0.01800 -0.00039 0.00244 89 4XZ -0.00125 0.00248 -0.00451 0.00328 0.00961 90 4YZ 0.00113 -0.00235 0.00152 0.00292 0.00395 91 7 H 1S 0.01331 -0.02852 -0.02533 -0.03611 0.00419 92 2S 0.01552 -0.02877 -0.04059 -0.07969 0.00808 93 8 H 1S -0.00639 0.01583 0.02041 0.01738 0.02841 94 2S -0.00833 0.02029 0.03997 0.02453 0.04718 95 9 H 1S -0.00061 -0.00048 -0.00200 -0.00278 -0.00018 96 2S -0.00141 0.00191 0.00019 -0.01170 -0.03285 97 10 H 1S -0.00825 0.01923 0.00130 -0.03773 0.00727 98 2S -0.01144 0.02583 0.00371 -0.07435 0.01539 99 11 H 1S 0.01219 -0.02570 0.02142 0.04604 -0.00519 100 2S 0.01350 -0.02432 0.04933 0.08760 -0.01469 101 12 H 1S -0.06026 0.11402 -0.23380 0.12084 -0.04076 102 2S -0.01289 0.02512 -0.21647 0.11012 -0.03573 103 13 H 1S -0.00143 0.00247 0.00444 -0.00378 -0.00777 104 2S -0.00243 0.00411 0.01123 -0.00753 -0.03130 105 14 H 1S -0.00026 0.00273 0.00654 -0.00631 -0.05322 106 2S -0.00121 0.00415 0.01246 -0.01286 -0.07788 81 82 83 84 85 81 3S 0.21736 82 3PX -0.02858 0.03994 83 3PY -0.00876 -0.00088 0.05167 84 3PZ 0.00327 -0.00776 0.01432 0.15737 85 4XX 0.00280 -0.00191 0.00355 -0.00225 0.00132 86 4YY -0.00204 0.00040 -0.00359 0.00135 -0.00071 87 4ZZ -0.01051 0.00143 -0.00030 0.00075 -0.00002 88 4XY -0.00606 0.00356 0.00021 0.00071 -0.00050 89 4XZ 0.00266 -0.00158 0.00132 0.00698 0.00016 90 4YZ -0.00244 0.00005 0.00117 0.00356 0.00000 91 7 H 1S -0.04136 -0.00429 -0.00465 0.00052 -0.00535 92 2S -0.03599 -0.00937 -0.01680 0.00171 -0.00749 93 8 H 1S 0.02577 0.00796 0.02200 0.02343 -0.00206 94 2S 0.02489 0.01330 0.02578 0.03402 -0.00259 95 9 H 1S 0.01589 0.00522 -0.00895 -0.00627 -0.00027 96 2S 0.01806 0.00668 -0.01319 -0.03187 -0.00029 97 10 H 1S 0.03658 -0.01368 -0.03130 0.00400 -0.00119 98 2S 0.04027 -0.01360 -0.04315 0.00719 -0.00241 99 11 H 1S -0.06653 -0.00552 0.01937 -0.00575 0.00083 100 2S -0.06811 -0.00346 0.03277 -0.01100 0.00235 101 12 H 1S 0.10896 -0.07108 0.03556 -0.01230 0.01057 102 2S 0.04449 -0.05204 0.02953 -0.00851 0.01016 103 13 H 1S 0.01946 0.00735 -0.00253 -0.00311 0.00081 104 2S 0.02354 0.01237 -0.00596 -0.01807 0.00152 105 14 H 1S -0.01284 -0.00511 0.00143 -0.04802 -0.00124 106 2S -0.00763 0.00010 -0.00341 -0.06672 -0.00173 86 87 88 89 90 86 4YY 0.00129 87 4ZZ 0.00025 0.00088 88 4XY 0.00015 0.00016 0.00134 89 4XZ -0.00008 -0.00011 -0.00026 0.00045 90 4YZ 0.00001 0.00003 0.00013 0.00023 0.00063 91 7 H 1S 0.00875 0.00072 0.00516 -0.00135 -0.00041 92 2S 0.00943 0.00122 0.00318 -0.00142 -0.00057 93 8 H 1S 0.00012 -0.00017 0.00048 -0.00037 0.00011 94 2S 0.00004 -0.00021 0.00118 -0.00009 -0.00039 95 9 H 1S -0.00026 0.00061 -0.00047 -0.00067 -0.00217 96 2S -0.00048 0.00076 -0.00064 -0.00178 -0.00403 97 10 H 1S -0.00086 -0.00009 0.00168 -0.00022 -0.00005 98 2S 0.00015 -0.00030 0.00204 -0.00029 -0.00020 99 11 H 1S 0.00147 0.00084 0.00773 -0.00165 -0.00076 100 2S -0.00236 0.00114 0.00795 -0.00177 -0.00001 101 12 H 1S -0.00504 -0.00570 -0.01269 0.00381 -0.00136 102 2S -0.00451 -0.00198 -0.01220 0.00329 -0.00083 103 13 H 1S -0.00003 -0.00036 -0.00042 0.00078 0.00103 104 2S -0.00045 -0.00075 -0.00109 0.00035 0.00125 105 14 H 1S 0.00043 0.00069 0.00028 -0.00065 -0.00097 106 2S 0.00056 0.00081 0.00051 -0.00222 -0.00307 91 92 93 94 95 91 7 H 1S 0.21637 92 2S 0.17244 0.15729 93 8 H 1S -0.01893 -0.01725 0.21525 94 2S -0.01825 -0.01672 0.17267 0.15703 95 9 H 1S 0.00136 -0.00070 -0.02208 -0.02125 0.21337 96 2S 0.00350 0.00194 -0.02781 -0.02630 0.17291 97 10 H 1S 0.00438 0.00922 -0.01008 -0.02050 0.00105 98 2S 0.00922 0.01819 -0.02200 -0.03306 0.01038 99 11 H 1S -0.01008 -0.02093 0.00198 0.00285 -0.00317 100 2S -0.02288 -0.03375 0.00691 0.01038 -0.01201 101 12 H 1S -0.02425 -0.02917 -0.00768 -0.01639 0.00113 102 2S -0.02635 -0.03316 -0.01815 -0.02587 0.00169 103 13 H 1S -0.01008 -0.02200 -0.00532 -0.00177 -0.02262 104 2S -0.02050 -0.03306 -0.00177 0.00016 -0.04779 105 14 H 1S 0.00105 0.01038 -0.02262 -0.04779 0.03042 106 2S 0.01049 0.01860 -0.04940 -0.05402 0.05761 96 97 98 99 100 96 2S 0.16548 97 10 H 1S 0.01049 0.21637 98 2S 0.01860 0.17244 0.15729 99 11 H 1S -0.00619 -0.02425 -0.02917 0.21739 100 2S -0.01489 -0.02635 -0.03316 0.17609 0.16574 101 12 H 1S 0.00147 -0.01008 -0.02093 -0.01892 -0.01986 102 2S 0.00103 -0.02288 -0.03375 -0.01986 -0.02304 103 13 H 1S -0.04940 -0.01893 -0.01725 -0.00768 -0.01815 104 2S -0.05402 -0.01825 -0.01672 -0.01639 -0.02587 105 14 H 1S 0.05761 0.00136 -0.00070 0.00113 0.00169 106 2S 0.08639 0.00350 0.00194 0.00147 0.00103 101 102 103 104 105 101 12 H 1S 0.21739 102 2S 0.17609 0.16574 103 13 H 1S 0.00198 0.00691 0.21525 104 2S 0.00285 0.01038 0.17267 0.15703 105 14 H 1S -0.00317 -0.01201 -0.02208 -0.02125 0.21337 106 2S -0.00619 -0.01489 -0.02781 -0.02630 0.17291 106 106 2S 0.16548 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05313 2 2S -0.01404 0.32777 3 2PX 0.00000 0.00000 0.41172 4 2PY 0.00000 0.00000 0.00000 0.41497 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.33537 6 3S -0.03054 0.21524 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07835 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07532 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.13373 10 4XX -0.00129 -0.00323 0.00000 0.00000 0.00000 11 4YY -0.00163 0.00220 0.00000 0.00000 0.00000 12 4ZZ -0.00090 -0.01112 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 -0.00020 -0.00099 -0.00030 -0.00006 17 2S -0.00019 0.00504 0.01925 0.00542 0.00120 18 2PX -0.00112 0.02218 0.04320 0.01653 0.00344 19 2PY -0.00030 0.00611 0.01711 0.00004 0.00054 20 2PZ -0.00007 0.00144 0.00385 0.00116 0.00120 21 3S -0.00017 0.00557 0.02412 0.00942 0.00283 22 3PX -0.00161 0.02006 0.01378 0.00978 0.00243 23 3PY -0.00033 0.00390 0.01071 -0.00229 0.00007 24 3PZ -0.00008 0.00119 0.00264 0.00065 0.00062 25 4XX -0.00008 0.00163 -0.00005 0.00153 0.00031 26 4YY 0.00000 -0.00011 -0.00006 -0.00016 0.00002 27 4ZZ 0.00000 -0.00033 -0.00047 -0.00015 0.00003 28 4XY -0.00007 0.00110 0.00168 -0.00002 0.00020 29 4XZ -0.00001 0.00020 0.00029 0.00015 0.00065 30 4YZ 0.00000 0.00006 0.00017 0.00000 0.00018 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00003 -0.00005 -0.00011 0.00000 33 2PX 0.00000 -0.00004 -0.00005 -0.00005 0.00000 34 2PY 0.00000 -0.00015 -0.00016 -0.00033 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00001 -0.00023 -0.00085 -0.00200 -0.00003 37 3PX 0.00001 -0.00015 -0.00030 0.00056 0.00022 38 3PY 0.00012 -0.00192 -0.00152 -0.00309 0.00011 39 3PZ 0.00000 0.00000 -0.00001 -0.00015 -0.00011 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00002 0.00002 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00001 0.00003 0.00004 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 -0.00002 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 -0.00002 0.00000 -0.00007 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 51 3S 0.00003 -0.00069 0.00000 -0.00153 0.00004 52 3PX 0.00000 0.00000 -0.00024 0.00000 0.00000 53 3PY 0.00005 -0.00094 0.00000 -0.00120 0.00003 54 3PZ 0.00000 0.00001 0.00000 -0.00004 -0.00139 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00008 -0.00010 -0.00024 0.00000 63 2PX 0.00000 -0.00005 -0.00004 -0.00008 0.00000 64 2PY 0.00000 -0.00029 -0.00024 -0.00056 -0.00001 65 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00004 66 3S 0.00000 -0.00033 0.00097 -0.00270 -0.00011 67 3PX -0.00006 0.00078 0.00029 0.00233 -0.00007 68 3PY 0.00011 -0.00229 0.00011 -0.00504 -0.00013 69 3PZ 0.00000 0.00004 0.00003 -0.00006 -0.00114 70 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 71 4YY 0.00000 0.00001 0.00003 0.00004 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00002 0.00003 0.00006 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00003 76 6 C 1S 0.00000 -0.00077 -0.00264 -0.00103 0.00000 77 2S -0.00078 0.01400 0.03583 0.01341 0.00006 78 2PX -0.00274 0.03561 0.04571 0.03122 0.00048 79 2PY -0.00095 0.01308 0.03152 0.00033 -0.00023 80 2PZ 0.00000 0.00002 0.00050 -0.00021 0.03458 81 3S -0.00009 0.00864 0.01530 0.01042 -0.00001 82 3PX -0.00094 0.01470 0.00169 0.00579 0.00021 83 3PY -0.00058 0.00553 0.01402 -0.00013 -0.00012 84 3PZ 0.00001 0.00000 0.00025 -0.00014 0.05095 85 4XX -0.00012 0.00151 -0.00122 0.00247 0.00001 86 4YY 0.00001 -0.00050 -0.00049 -0.00045 0.00000 87 4ZZ 0.00000 -0.00044 -0.00066 -0.00030 0.00000 88 4XY -0.00020 0.00176 0.00215 -0.00005 0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00001 0.00177 90 4YZ 0.00000 0.00001 0.00002 0.00000 0.00079 91 7 H 1S -0.00200 0.03168 0.00000 0.09693 0.00122 92 2S -0.00130 0.01396 0.00000 0.06283 0.00082 93 8 H 1S 0.00000 -0.00013 -0.00052 0.00000 0.00000 94 2S 0.00014 -0.00211 -0.00712 0.00001 -0.00003 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 -0.00014 0.00003 -0.00011 0.00055 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00014 0.00025 0.00027 -0.00001 101 12 H 1S 0.00000 -0.00023 -0.00077 -0.00001 -0.00001 102 2S 0.00026 -0.00360 -0.01131 -0.00006 -0.00016 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00011 0.00017 0.00019 0.00000 105 14 H 1S 0.00000 -0.00017 -0.00028 -0.00006 -0.00015 106 2S 0.00019 -0.00314 -0.00291 -0.00084 -0.00452 6 7 8 9 10 6 3S 0.24458 7 3PX 0.00000 0.05309 8 3PY 0.00000 0.00000 0.04866 9 3PZ 0.00000 0.00000 0.00000 0.16998 10 4XX -0.00322 0.00000 0.00000 0.00000 0.00136 11 4YY 0.00313 0.00000 0.00000 0.00000 -0.00034 12 4ZZ -0.00726 0.00000 0.00000 0.00000 0.00010 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 0.00022 -0.00047 -0.00017 -0.00009 -0.00007 17 2S 0.00306 0.00926 0.00371 0.00115 0.00142 18 2PX 0.02196 0.00903 0.00344 0.00136 -0.00058 19 2PY 0.00386 0.01005 -0.00088 -0.00015 0.00143 20 2PZ 0.00053 0.00204 -0.00005 -0.00062 0.00030 21 3S -0.00517 0.00988 0.00587 0.00365 0.00257 22 3PX 0.01569 0.00059 0.00174 0.00119 -0.00012 23 3PY 0.00143 0.00773 -0.00123 -0.00037 0.00101 24 3PZ 0.00019 0.00162 -0.00007 -0.00248 0.00021 25 4XX 0.00170 0.00025 0.00045 0.00031 0.00010 26 4YY -0.00009 -0.00003 -0.00039 0.00016 -0.00007 27 4ZZ -0.00074 -0.00073 0.00004 -0.00026 -0.00002 28 4XY 0.00056 0.00018 0.00011 0.00006 -0.00010 29 4XZ 0.00012 0.00003 0.00003 0.00077 -0.00003 30 4YZ 0.00002 0.00005 0.00000 0.00020 0.00002 31 3 C 1S 0.00000 0.00005 0.00003 0.00000 0.00000 32 2S -0.00027 -0.00080 -0.00072 -0.00010 0.00000 33 2PX -0.00054 -0.00049 0.00065 0.00004 0.00000 34 2PY -0.00180 -0.00231 -0.00135 -0.00010 -0.00001 35 2PZ 0.00007 0.00004 0.00008 0.00026 0.00000 36 3S 0.00111 -0.00278 -0.00264 -0.00026 -0.00008 37 3PX 0.00032 -0.00007 0.00289 0.00052 0.00000 38 3PY -0.00488 -0.00347 -0.00285 -0.00001 -0.00023 39 3PZ 0.00021 0.00004 0.00002 0.00026 0.00000 40 4XX 0.00001 0.00006 -0.00001 -0.00001 0.00000 41 4YY 0.00007 0.00003 0.00011 -0.00002 0.00000 42 4ZZ -0.00005 -0.00002 -0.00008 0.00001 0.00000 43 4XY 0.00009 0.00007 0.00004 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00000 45 4YZ 0.00000 -0.00001 0.00000 0.00005 0.00000 46 4 C 1S 0.00003 0.00000 0.00005 0.00000 0.00000 47 2S -0.00069 0.00000 -0.00094 0.00001 0.00000 48 2PX 0.00000 -0.00024 0.00000 0.00000 0.00000 49 2PY -0.00153 0.00000 -0.00120 -0.00004 0.00000 50 2PZ 0.00004 0.00000 0.00003 -0.00139 0.00000 51 3S -0.00539 0.00000 -0.00555 0.00018 0.00002 52 3PX 0.00000 -0.00056 0.00000 0.00000 0.00000 53 3PY -0.00555 0.00000 -0.00317 0.00004 0.00001 54 3PZ 0.00018 0.00000 0.00004 -0.00830 0.00000 55 4XX 0.00002 0.00000 0.00001 0.00000 0.00000 56 4YY 0.00001 0.00000 0.00003 0.00000 0.00000 57 4ZZ 0.00001 0.00000 0.00002 0.00000 0.00000 58 4XY 0.00000 -0.00004 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 0.00004 0.00006 0.00006 0.00000 0.00000 62 2S -0.00135 -0.00111 -0.00186 0.00001 -0.00001 63 2PX -0.00238 -0.00024 -0.00202 0.00003 0.00000 64 2PY -0.00126 -0.00200 0.00086 -0.00002 -0.00003 65 2PZ 0.00015 -0.00004 0.00017 -0.00145 0.00000 66 3S 0.00065 0.00030 -0.00269 -0.00027 -0.00017 67 3PX -0.00086 -0.00013 0.00143 -0.00015 0.00003 68 3PY -0.00301 -0.00074 -0.00169 -0.00025 -0.00031 69 3PZ 0.00062 0.00002 0.00034 -0.00689 0.00000 70 4XX 0.00003 0.00006 0.00001 -0.00001 0.00000 71 4YY 0.00011 0.00009 0.00021 0.00003 0.00000 72 4ZZ 0.00002 -0.00001 0.00003 -0.00001 0.00000 73 4XY 0.00019 0.00003 0.00019 -0.00001 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00000 75 4YZ 0.00000 -0.00001 0.00001 0.00031 0.00000 76 6 C 1S -0.00060 -0.00153 -0.00069 0.00000 -0.00014 77 2S 0.01561 0.01722 0.00973 0.00002 0.00162 78 2PX 0.03233 0.00346 0.01022 0.00027 -0.00141 79 2PY 0.00676 0.01219 0.00003 -0.00014 0.00236 80 2PZ -0.00016 0.00032 -0.00019 0.05095 0.00001 81 3S -0.00273 0.00422 0.00724 -0.00004 0.00209 82 3PX 0.01301 -0.00045 0.00220 0.00023 -0.00068 83 3PY 0.00210 0.00844 0.00192 -0.00015 0.00089 84 3PZ -0.00031 0.00032 -0.00021 0.08675 0.00003 85 4XX 0.00097 -0.00043 0.00054 0.00002 0.00017 86 4YY -0.00057 -0.00048 -0.00064 -0.00002 -0.00019 87 4ZZ -0.00084 -0.00042 -0.00031 0.00000 -0.00003 88 4XY 0.00085 0.00009 -0.00002 0.00000 -0.00017 89 4XZ -0.00001 0.00000 0.00000 0.00108 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00057 0.00000 91 7 H 1S 0.03862 -0.00001 0.04510 0.00044 -0.00130 92 2S 0.02299 0.00000 0.04193 0.00038 -0.00354 93 8 H 1S -0.00262 -0.00179 0.00003 -0.00006 0.00012 94 2S -0.00879 -0.00696 0.00002 -0.00027 0.00078 95 9 H 1S -0.00016 -0.00009 -0.00025 0.00027 0.00000 96 2S -0.00131 -0.00004 -0.00081 0.00358 -0.00002 97 10 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 98 2S 0.00016 0.00000 0.00010 0.00001 0.00000 99 11 H 1S 0.00011 0.00016 0.00009 -0.00001 0.00000 100 2S 0.00174 0.00179 0.00145 -0.00013 0.00001 101 12 H 1S -0.00410 -0.00227 -0.00020 -0.00002 0.00016 102 2S -0.01541 -0.01220 -0.00059 -0.00013 0.00098 103 13 H 1S 0.00006 0.00015 0.00001 0.00001 0.00000 104 2S 0.00093 0.00165 0.00053 0.00000 0.00001 105 14 H 1S -0.00108 -0.00220 0.00040 -0.00308 0.00000 106 2S -0.00438 -0.00436 0.00034 -0.01565 -0.00024 11 12 13 14 15 11 4YY 0.00182 12 4ZZ -0.00004 0.00093 13 4XY 0.00000 0.00000 0.00094 14 4XZ 0.00000 0.00000 0.00000 0.00074 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00022 16 2 C 1S 0.00000 0.00000 -0.00006 -0.00001 0.00000 17 2S -0.00022 -0.00015 0.00104 0.00016 0.00004 18 2PX -0.00030 -0.00035 0.00172 0.00029 0.00011 19 2PY -0.00018 -0.00007 -0.00004 0.00013 0.00000 20 2PZ -0.00001 0.00003 0.00014 0.00071 0.00012 21 3S -0.00123 -0.00027 0.00063 0.00006 0.00002 22 3PX -0.00079 -0.00036 0.00024 0.00002 0.00003 23 3PY -0.00060 0.00000 0.00002 0.00004 0.00001 24 3PZ -0.00003 -0.00011 0.00005 0.00050 0.00007 25 4XX -0.00010 -0.00004 -0.00006 -0.00003 0.00000 26 4YY 0.00002 0.00000 0.00000 -0.00003 0.00000 27 4ZZ 0.00000 0.00002 -0.00002 -0.00001 0.00000 28 4XY 0.00001 -0.00002 0.00002 0.00002 0.00000 29 4XZ 0.00001 0.00000 0.00001 -0.00006 0.00001 30 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00001 0.00000 0.00001 0.00000 0.00000 33 2PX 0.00001 0.00000 0.00001 0.00000 0.00000 34 2PY 0.00006 0.00000 0.00005 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00017 -0.00001 0.00006 0.00000 0.00000 37 3PX -0.00001 0.00000 0.00000 0.00000 0.00001 38 3PY 0.00054 -0.00003 0.00012 0.00001 0.00000 39 3PZ 0.00002 0.00000 0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 53 3PY 0.00003 0.00002 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00003 0.00000 0.00001 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00013 0.00000 0.00007 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 66 3S 0.00033 0.00000 0.00013 0.00000 0.00000 67 3PX -0.00012 -0.00003 0.00002 0.00000 0.00000 68 3PY 0.00068 0.00001 0.00014 0.00000 0.00001 69 3PZ 0.00002 0.00000 0.00000 0.00001 0.00005 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 0.00002 0.00000 -0.00019 0.00000 0.00000 77 2S -0.00050 -0.00047 0.00179 0.00000 0.00000 78 2PX -0.00005 -0.00081 0.00251 0.00000 0.00001 79 2PY -0.00040 -0.00024 -0.00004 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00001 0.00206 0.00062 81 3S -0.00117 -0.00066 0.00050 0.00000 0.00000 82 3PX 0.00005 -0.00046 0.00005 0.00000 0.00000 83 3PY -0.00057 -0.00019 -0.00005 0.00000 0.00000 84 3PZ 0.00000 -0.00001 0.00000 0.00128 0.00035 85 4XX -0.00024 -0.00002 -0.00012 0.00000 0.00000 86 4YY 0.00006 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00001 0.00002 -0.00004 0.00000 0.00000 88 4XY 0.00002 -0.00004 0.00004 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00007 0.00004 90 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 91 7 H 1S 0.00741 -0.00072 0.00000 0.00000 0.00017 92 2S 0.00656 -0.00078 0.00000 0.00000 0.00003 93 8 H 1S -0.00001 0.00000 0.00000 0.00001 0.00000 94 2S -0.00025 -0.00005 -0.00003 0.00003 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00001 0.00003 -0.00001 -0.00002 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00002 0.00000 0.00000 0.00000 0.00000 101 12 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 102 2S -0.00043 0.00013 -0.00007 0.00002 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00001 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00003 0.00000 0.00009 0.00001 106 2S 0.00005 0.00036 -0.00005 0.00036 0.00001 16 17 18 19 20 16 2 C 1S 2.05057 17 2S -0.01171 0.30585 18 2PX 0.00000 0.00000 0.39556 19 2PY 0.00000 0.00000 0.00000 0.38813 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.40177 21 3S -0.03405 0.22795 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.10393 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.09597 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.10449 25 4XX -0.00134 -0.00191 0.00000 0.00000 0.00000 26 4YY -0.00123 -0.00378 0.00000 0.00000 0.00000 27 4ZZ -0.00141 -0.00045 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 -0.00015 0.00000 -0.00107 -0.00012 32 2S -0.00015 0.00387 0.00000 0.02218 0.00254 33 2PX 0.00000 0.00000 0.00068 0.00000 0.00000 34 2PY -0.00107 0.02218 0.00000 0.06443 0.00889 35 2PZ -0.00012 0.00254 0.00000 0.00889 -0.00092 36 3S 0.00020 0.00234 0.00000 0.02770 0.00239 37 3PX 0.00000 0.00000 0.00019 0.00000 0.00000 38 3PY -0.00141 0.01837 0.00000 0.02478 0.00542 39 3PZ -0.00018 0.00255 0.00000 0.00600 -0.00196 40 4XX 0.00000 -0.00023 0.00000 -0.00070 -0.00001 41 4YY -0.00010 0.00216 0.00000 0.00123 0.00094 42 4ZZ 0.00000 -0.00024 0.00000 -0.00039 0.00001 43 4XY 0.00000 0.00000 0.00109 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00005 0.00000 0.00000 45 4YZ -0.00003 0.00050 0.00000 0.00105 0.00029 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00003 -0.00004 -0.00015 0.00000 48 2PX 0.00000 -0.00005 -0.00005 -0.00016 0.00000 49 2PY 0.00000 -0.00011 -0.00005 -0.00033 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 -0.00027 -0.00054 -0.00180 0.00007 52 3PX 0.00005 -0.00080 -0.00049 -0.00231 0.00004 53 3PY 0.00003 -0.00072 0.00065 -0.00135 0.00008 54 3PZ 0.00000 -0.00010 0.00004 -0.00010 0.00026 55 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 56 4YY 0.00000 0.00001 0.00001 0.00006 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00001 0.00001 0.00005 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 -0.00001 -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 -0.00051 -0.00158 -0.00017 -0.00004 67 3PX 0.00003 -0.00057 -0.00093 -0.00040 -0.00004 68 3PY 0.00002 -0.00029 -0.00111 0.00018 -0.00003 69 3PZ 0.00000 -0.00004 0.00000 -0.00005 0.00003 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 -0.00006 -0.00029 0.00000 -0.00001 78 2PX 0.00000 -0.00024 -0.00083 0.00000 -0.00003 79 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 80 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00004 81 3S 0.00001 -0.00064 -0.00180 0.00000 0.00017 82 3PX 0.00007 -0.00176 -0.00145 0.00000 0.00017 83 3PY 0.00000 0.00000 -0.00001 0.00011 0.00000 84 3PZ 0.00000 0.00002 -0.00009 0.00000 -0.00123 85 4XX 0.00000 0.00002 0.00016 0.00000 0.00001 86 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00012 -0.00019 -0.00032 -0.00002 92 2S 0.00015 -0.00233 -0.00340 -0.00552 -0.00041 93 8 H 1S -0.00170 0.02778 0.05708 0.02347 0.01731 94 2S -0.00067 0.01076 0.03650 0.01576 0.01169 95 9 H 1S 0.00000 -0.00014 0.00000 -0.00018 -0.00031 96 2S 0.00013 -0.00241 -0.00002 -0.00264 -0.00530 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00007 0.00003 0.00031 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 0.00009 0.00044 0.00002 0.00002 103 13 H 1S 0.00000 -0.00012 -0.00008 -0.00042 0.00000 104 2S 0.00013 -0.00208 -0.00110 -0.00629 0.00001 105 14 H 1S -0.00159 0.02636 0.00195 0.00003 0.09365 106 2S -0.00043 0.00858 0.00112 0.00002 0.06135 21 22 23 24 25 21 3S 0.28464 22 3PX 0.00000 0.09149 23 3PY 0.00000 0.00000 0.07637 24 3PZ 0.00000 0.00000 0.00000 0.08499 25 4XX -0.00046 0.00000 0.00000 0.00000 0.00125 26 4YY -0.00295 0.00000 0.00000 0.00000 -0.00002 27 4ZZ -0.00026 0.00000 0.00000 0.00000 -0.00020 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00020 0.00000 -0.00141 -0.00018 0.00000 32 2S 0.00234 0.00000 0.01837 0.00255 -0.00023 33 2PX 0.00000 0.00019 0.00000 0.00000 0.00000 34 2PY 0.02770 0.00000 0.02478 0.00600 -0.00070 35 2PZ 0.00239 0.00000 0.00542 -0.00196 -0.00001 36 3S -0.00686 0.00000 0.02152 0.00213 -0.00099 37 3PX 0.00000 -0.00248 0.00000 0.00000 0.00000 38 3PY 0.02152 0.00000 0.00846 0.00452 -0.00148 39 3PZ 0.00213 0.00000 0.00452 -0.00281 -0.00008 40 4XX -0.00099 0.00000 -0.00148 -0.00008 0.00001 41 4YY 0.00305 0.00000 0.00096 0.00066 0.00001 42 4ZZ -0.00073 0.00000 -0.00060 -0.00032 -0.00001 43 4XY 0.00000 0.00070 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00009 0.00000 0.00000 0.00000 45 4YZ 0.00028 0.00000 0.00016 0.00030 -0.00002 46 4 C 1S 0.00001 0.00001 0.00012 0.00000 0.00000 47 2S -0.00023 -0.00015 -0.00192 0.00000 0.00000 48 2PX -0.00085 -0.00030 -0.00152 -0.00001 0.00000 49 2PY -0.00200 0.00056 -0.00309 -0.00015 0.00000 50 2PZ -0.00003 0.00022 0.00011 -0.00011 0.00000 51 3S 0.00111 0.00032 -0.00488 0.00021 0.00001 52 3PX -0.00278 -0.00007 -0.00347 0.00004 0.00006 53 3PY -0.00264 0.00289 -0.00285 0.00002 -0.00001 54 3PZ -0.00026 0.00052 -0.00001 0.00026 -0.00001 55 4XX -0.00008 0.00000 -0.00023 0.00000 0.00000 56 4YY 0.00017 -0.00001 0.00054 0.00002 0.00000 57 4ZZ -0.00001 0.00000 -0.00003 0.00000 0.00000 58 4XY 0.00006 0.00000 0.00012 0.00001 0.00000 59 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 60 4YZ 0.00000 0.00001 0.00000 0.00001 0.00000 61 5 C 1S 0.00003 0.00003 0.00001 0.00000 0.00000 62 2S -0.00049 -0.00043 -0.00013 -0.00002 0.00000 63 2PX -0.00048 0.00060 -0.00033 -0.00004 0.00000 64 2PY -0.00058 -0.00098 0.00018 -0.00001 0.00000 65 2PZ -0.00001 0.00015 -0.00001 -0.00010 0.00000 66 3S -0.00430 -0.00609 -0.00037 -0.00017 0.00000 67 3PX -0.00211 -0.00116 -0.00025 -0.00013 0.00008 68 3PY -0.00206 -0.00274 0.00019 -0.00007 -0.00008 69 3PZ -0.00008 0.00046 -0.00006 -0.00020 0.00000 70 4XX 0.00001 0.00006 -0.00007 0.00000 0.00000 71 4YY 0.00001 -0.00006 0.00004 0.00000 0.00000 72 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 73 4XY -0.00002 -0.00005 0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 76 6 C 1S 0.00002 0.00016 0.00000 0.00000 0.00000 77 2S -0.00087 -0.00336 0.00000 -0.00008 0.00002 78 2PX -0.00395 -0.00658 0.00001 -0.00046 0.00012 79 2PY 0.00000 0.00000 0.00020 0.00000 0.00000 80 2PZ 0.00015 0.00027 0.00000 -0.00066 0.00001 81 3S -0.00090 -0.00306 0.00000 0.00041 0.00023 82 3PX -0.00657 -0.00270 0.00000 -0.00011 0.00039 83 3PY 0.00000 -0.00002 0.00062 0.00000 0.00000 84 3PZ 0.00079 0.00068 0.00000 -0.00350 0.00011 85 4XX 0.00041 0.00098 0.00000 0.00005 0.00000 86 4YY -0.00012 -0.00030 0.00000 -0.00001 0.00000 87 4ZZ 0.00001 0.00004 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 -0.00006 0.00000 0.00000 89 4XZ 0.00002 0.00004 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00333 -0.00221 -0.00256 -0.00023 -0.00001 92 2S -0.01237 -0.00807 -0.01008 -0.00084 -0.00044 93 8 H 1S 0.03186 0.03594 0.01430 0.00988 0.00210 94 2S 0.00795 0.03430 0.01458 0.01045 0.00285 95 9 H 1S -0.00169 -0.00020 -0.00177 -0.00201 0.00000 96 2S -0.00623 -0.00042 -0.00496 -0.00932 -0.00018 97 10 H 1S 0.00005 -0.00001 0.00018 0.00000 0.00000 98 2S 0.00073 0.00001 0.00241 0.00001 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00007 -0.00012 -0.00005 0.00000 0.00000 101 12 H 1S 0.00009 0.00025 0.00002 0.00001 0.00000 102 2S 0.00148 0.00365 0.00025 0.00016 -0.00001 103 13 H 1S -0.00231 -0.00033 -0.00251 0.00000 0.00001 104 2S -0.00715 -0.00133 -0.00987 0.00000 0.00027 105 14 H 1S 0.03058 0.00176 0.00007 0.06164 -0.00095 106 2S 0.00317 0.00127 0.00006 0.06228 -0.00265 26 27 28 29 30 26 4YY 0.00120 27 4ZZ -0.00020 0.00192 28 4XY 0.00000 0.00000 0.00130 29 4XZ 0.00000 0.00000 0.00000 0.00072 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00058 31 3 C 1S -0.00010 0.00000 0.00000 0.00000 -0.00003 32 2S 0.00216 -0.00024 0.00000 0.00000 0.00050 33 2PX 0.00000 0.00000 0.00109 0.00005 0.00000 34 2PY 0.00123 -0.00039 0.00000 0.00000 0.00105 35 2PZ 0.00094 0.00001 0.00000 0.00000 0.00029 36 3S 0.00305 -0.00073 0.00000 0.00000 0.00028 37 3PX 0.00000 0.00000 0.00070 0.00009 0.00000 38 3PY 0.00096 -0.00060 0.00000 0.00000 0.00016 39 3PZ 0.00066 -0.00032 0.00000 0.00000 0.00030 40 4XX 0.00001 -0.00001 0.00000 0.00000 -0.00002 41 4YY 0.00002 -0.00007 0.00000 0.00000 -0.00003 42 4ZZ -0.00007 0.00003 0.00000 0.00000 -0.00001 43 4XY 0.00000 0.00000 -0.00016 0.00002 0.00000 44 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 45 4YZ -0.00003 -0.00001 0.00000 0.00000 -0.00002 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00001 0.00000 0.00000 48 2PX 0.00002 0.00000 0.00003 0.00000 0.00000 49 2PY 0.00002 0.00000 0.00004 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00007 -0.00005 0.00009 0.00000 0.00000 52 3PX 0.00003 -0.00002 0.00007 0.00000 -0.00001 53 3PY 0.00011 -0.00008 0.00004 0.00000 0.00000 54 3PZ -0.00002 0.00001 0.00000 -0.00005 0.00005 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00002 0.00002 0.00000 0.00000 67 3PX -0.00006 0.00001 0.00003 0.00000 0.00000 68 3PY 0.00002 0.00002 0.00003 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX -0.00001 0.00000 0.00000 0.00001 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 81 3S -0.00007 -0.00002 0.00000 -0.00001 0.00000 82 3PX -0.00011 -0.00002 0.00000 0.00001 0.00000 83 3PY 0.00000 0.00000 -0.00008 0.00000 0.00000 84 3PZ 0.00004 -0.00005 0.00000 0.00023 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 0.00004 0.00000 0.00003 0.00000 0.00000 92 2S 0.00054 0.00010 0.00006 0.00000 -0.00001 93 8 H 1S -0.00046 -0.00071 0.00263 0.00158 0.00071 94 2S -0.00039 -0.00171 0.00056 0.00035 0.00015 95 9 H 1S -0.00001 0.00005 0.00000 0.00000 0.00007 96 2S -0.00045 0.00091 0.00001 -0.00002 0.00021 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 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 0.00006 0.00000 0.00005 0.00000 0.00000 104 2S 0.00018 -0.00022 0.00022 0.00000 -0.00001 105 14 H 1S -0.00097 0.00747 0.00000 0.00037 0.00002 106 2S -0.00250 0.00708 0.00000 0.00012 0.00001 31 32 33 34 35 31 3 C 1S 2.05057 32 2S -0.01171 0.30585 33 2PX 0.00000 0.00000 0.39556 34 2PY 0.00000 0.00000 0.00000 0.38813 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.40177 36 3S -0.03405 0.22795 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.10393 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09597 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.10449 40 4XX -0.00134 -0.00191 0.00000 0.00000 0.00000 41 4YY -0.00123 -0.00378 0.00000 0.00000 0.00000 42 4ZZ -0.00141 -0.00045 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 -0.00019 -0.00112 -0.00030 -0.00007 47 2S -0.00020 0.00504 0.02218 0.00611 0.00144 48 2PX -0.00099 0.01925 0.04320 0.01711 0.00385 49 2PY -0.00030 0.00542 0.01653 0.00004 0.00116 50 2PZ -0.00006 0.00120 0.00344 0.00054 0.00120 51 3S 0.00022 0.00306 0.02196 0.00386 0.00053 52 3PX -0.00047 0.00926 0.00903 0.01005 0.00204 53 3PY -0.00017 0.00371 0.00344 -0.00088 -0.00005 54 3PZ -0.00009 0.00115 0.00136 -0.00015 -0.00062 55 4XX -0.00007 0.00142 -0.00058 0.00143 0.00030 56 4YY 0.00000 -0.00022 -0.00030 -0.00018 -0.00001 57 4ZZ 0.00000 -0.00015 -0.00035 -0.00007 0.00003 58 4XY -0.00006 0.00104 0.00172 -0.00004 0.00014 59 4XZ -0.00001 0.00016 0.00029 0.00013 0.00071 60 4YZ 0.00000 0.00004 0.00011 0.00000 0.00012 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00006 -0.00029 0.00000 -0.00001 63 2PX 0.00000 -0.00024 -0.00083 0.00000 -0.00003 64 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 65 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00004 66 3S 0.00001 -0.00064 -0.00180 0.00000 0.00017 67 3PX 0.00007 -0.00176 -0.00145 0.00000 0.00017 68 3PY 0.00000 0.00000 -0.00001 0.00011 0.00000 69 3PZ 0.00000 0.00002 -0.00009 0.00000 -0.00123 70 4XX 0.00000 0.00002 0.00016 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 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00001 -0.00002 -0.00001 0.00000 78 2PX 0.00000 -0.00002 -0.00002 -0.00004 0.00000 79 2PY 0.00000 -0.00001 -0.00004 0.00001 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00003 -0.00051 -0.00158 -0.00017 -0.00004 82 3PX 0.00003 -0.00057 -0.00093 -0.00040 -0.00004 83 3PY 0.00002 -0.00029 -0.00111 0.00018 -0.00003 84 3PZ 0.00000 -0.00004 0.00000 -0.00005 0.00003 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 0.00007 0.00003 0.00031 0.00000 93 8 H 1S 0.00000 -0.00012 -0.00008 -0.00042 0.00000 94 2S 0.00013 -0.00208 -0.00110 -0.00629 0.00001 95 9 H 1S -0.00159 0.02636 0.00195 0.00003 0.09365 96 2S -0.00043 0.00858 0.00112 0.00002 0.06135 97 10 H 1S 0.00000 -0.00012 -0.00019 -0.00032 -0.00002 98 2S 0.00015 -0.00233 -0.00340 -0.00552 -0.00041 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00009 0.00044 0.00002 0.00002 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 -0.00170 0.02778 0.05708 0.02347 0.01731 104 2S -0.00067 0.01076 0.03650 0.01576 0.01169 105 14 H 1S 0.00000 -0.00014 0.00000 -0.00018 -0.00031 106 2S 0.00013 -0.00241 -0.00002 -0.00264 -0.00530 36 37 38 39 40 36 3S 0.28464 37 3PX 0.00000 0.09149 38 3PY 0.00000 0.00000 0.07637 39 3PZ 0.00000 0.00000 0.00000 0.08499 40 4XX -0.00046 0.00000 0.00000 0.00000 0.00125 41 4YY -0.00295 0.00000 0.00000 0.00000 -0.00002 42 4ZZ -0.00026 0.00000 0.00000 0.00000 -0.00020 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 -0.00017 -0.00161 -0.00033 -0.00008 -0.00008 47 2S 0.00557 0.02006 0.00390 0.00119 0.00163 48 2PX 0.02412 0.01378 0.01071 0.00264 -0.00005 49 2PY 0.00942 0.00978 -0.00229 0.00065 0.00153 50 2PZ 0.00283 0.00243 0.00007 0.00062 0.00031 51 3S -0.00517 0.01569 0.00143 0.00019 0.00170 52 3PX 0.00988 0.00059 0.00773 0.00162 0.00025 53 3PY 0.00587 0.00174 -0.00123 -0.00007 0.00045 54 3PZ 0.00365 0.00119 -0.00037 -0.00248 0.00031 55 4XX 0.00257 -0.00012 0.00101 0.00021 0.00010 56 4YY -0.00123 -0.00079 -0.00060 -0.00003 -0.00010 57 4ZZ -0.00027 -0.00036 0.00000 -0.00011 -0.00004 58 4XY 0.00063 0.00024 0.00002 0.00005 -0.00006 59 4XZ 0.00006 0.00002 0.00004 0.00050 -0.00003 60 4YZ 0.00002 0.00003 0.00001 0.00007 0.00000 61 5 C 1S 0.00002 0.00016 0.00000 0.00000 0.00000 62 2S -0.00087 -0.00336 0.00000 -0.00008 0.00002 63 2PX -0.00395 -0.00658 0.00001 -0.00046 0.00012 64 2PY 0.00000 0.00000 0.00020 0.00000 0.00000 65 2PZ 0.00015 0.00027 0.00000 -0.00066 0.00001 66 3S -0.00090 -0.00306 0.00000 0.00041 0.00023 67 3PX -0.00657 -0.00270 0.00000 -0.00011 0.00039 68 3PY 0.00000 -0.00002 0.00062 0.00000 0.00000 69 3PZ 0.00079 0.00068 0.00000 -0.00350 0.00011 70 4XX 0.00041 0.00098 0.00000 0.00005 0.00000 71 4YY -0.00012 -0.00030 0.00000 -0.00001 0.00000 72 4ZZ 0.00001 0.00004 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 -0.00006 0.00000 0.00000 74 4XZ 0.00002 0.00004 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00003 0.00003 0.00001 0.00000 0.00000 77 2S -0.00049 -0.00043 -0.00013 -0.00002 0.00000 78 2PX -0.00048 0.00060 -0.00033 -0.00004 0.00000 79 2PY -0.00058 -0.00098 0.00018 -0.00001 0.00000 80 2PZ -0.00001 0.00015 -0.00001 -0.00010 0.00000 81 3S -0.00430 -0.00609 -0.00037 -0.00017 0.00000 82 3PX -0.00211 -0.00116 -0.00025 -0.00013 0.00008 83 3PY -0.00206 -0.00274 0.00019 -0.00007 -0.00008 84 3PZ -0.00008 0.00046 -0.00006 -0.00020 0.00000 85 4XX 0.00001 0.00006 -0.00007 0.00000 0.00000 86 4YY 0.00001 -0.00006 0.00004 0.00000 0.00000 87 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 88 4XY -0.00002 -0.00005 0.00001 0.00000 0.00000 89 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 91 7 H 1S 0.00005 -0.00001 0.00018 0.00000 0.00000 92 2S 0.00073 0.00001 0.00241 0.00001 0.00000 93 8 H 1S -0.00231 -0.00033 -0.00251 0.00000 0.00001 94 2S -0.00715 -0.00133 -0.00987 0.00000 0.00027 95 9 H 1S 0.03058 0.00176 0.00007 0.06164 -0.00095 96 2S 0.00317 0.00127 0.00006 0.06228 -0.00265 97 10 H 1S -0.00333 -0.00221 -0.00256 -0.00023 -0.00001 98 2S -0.01237 -0.00807 -0.01008 -0.00084 -0.00044 99 11 H 1S 0.00009 0.00025 0.00002 0.00001 0.00000 100 2S 0.00148 0.00365 0.00025 0.00016 -0.00001 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00007 -0.00012 -0.00005 0.00000 0.00000 103 13 H 1S 0.03186 0.03594 0.01430 0.00988 0.00210 104 2S 0.00795 0.03430 0.01458 0.01045 0.00285 105 14 H 1S -0.00169 -0.00020 -0.00177 -0.00201 0.00000 106 2S -0.00623 -0.00042 -0.00496 -0.00932 -0.00018 41 42 43 44 45 41 4YY 0.00120 42 4ZZ -0.00020 0.00192 43 4XY 0.00000 0.00000 0.00130 44 4XZ 0.00000 0.00000 0.00000 0.00072 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00058 46 4 C 1S 0.00000 0.00000 -0.00007 -0.00001 0.00000 47 2S -0.00011 -0.00033 0.00110 0.00020 0.00006 48 2PX -0.00006 -0.00047 0.00168 0.00029 0.00017 49 2PY -0.00016 -0.00015 -0.00002 0.00015 0.00000 50 2PZ 0.00002 0.00003 0.00020 0.00065 0.00018 51 3S -0.00009 -0.00074 0.00056 0.00012 0.00002 52 3PX -0.00003 -0.00073 0.00018 0.00003 0.00005 53 3PY -0.00039 0.00004 0.00011 0.00003 0.00000 54 3PZ 0.00016 -0.00026 0.00006 0.00077 0.00020 55 4XX -0.00007 -0.00002 -0.00010 -0.00003 0.00002 56 4YY 0.00002 0.00000 0.00001 0.00001 0.00000 57 4ZZ 0.00000 0.00002 -0.00002 0.00000 0.00000 58 4XY 0.00000 -0.00002 0.00002 0.00001 0.00000 59 4XZ -0.00003 -0.00001 0.00002 -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 0.00000 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 0.00001 0.00000 66 3S -0.00007 -0.00002 0.00000 -0.00001 0.00000 67 3PX -0.00011 -0.00002 0.00000 0.00001 0.00000 68 3PY 0.00000 0.00000 -0.00008 0.00000 0.00000 69 3PZ 0.00004 -0.00005 0.00000 0.00023 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 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 0.00000 0.00002 0.00002 0.00000 0.00000 82 3PX -0.00006 0.00001 0.00003 0.00000 0.00000 83 3PY 0.00002 0.00002 0.00003 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 -0.00001 0.00000 0.00000 93 8 H 1S 0.00006 0.00000 0.00005 0.00000 0.00000 94 2S 0.00018 -0.00022 0.00022 0.00000 -0.00001 95 9 H 1S -0.00097 0.00747 0.00000 0.00037 0.00002 96 2S -0.00250 0.00708 0.00000 0.00012 0.00001 97 10 H 1S 0.00004 0.00000 0.00003 0.00000 0.00000 98 2S 0.00054 0.00010 0.00006 0.00000 -0.00001 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S -0.00046 -0.00071 0.00263 0.00158 0.00071 104 2S -0.00039 -0.00171 0.00056 0.00035 0.00015 105 14 H 1S -0.00001 0.00005 0.00000 0.00000 0.00007 106 2S -0.00045 0.00091 0.00001 -0.00002 0.00021 46 47 48 49 50 46 4 C 1S 2.05313 47 2S -0.01404 0.32777 48 2PX 0.00000 0.00000 0.41172 49 2PY 0.00000 0.00000 0.00000 0.41497 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.33537 51 3S -0.03054 0.21524 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07835 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07532 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.13373 55 4XX -0.00129 -0.00323 0.00000 0.00000 0.00000 56 4YY -0.00163 0.00220 0.00000 0.00000 0.00000 57 4ZZ -0.00090 -0.01112 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 -0.00077 -0.00264 -0.00103 0.00000 62 2S -0.00078 0.01400 0.03583 0.01341 0.00006 63 2PX -0.00274 0.03561 0.04571 0.03122 0.00048 64 2PY -0.00095 0.01308 0.03152 0.00033 -0.00023 65 2PZ 0.00000 0.00002 0.00050 -0.00021 0.03458 66 3S -0.00009 0.00864 0.01530 0.01042 -0.00001 67 3PX -0.00094 0.01470 0.00169 0.00579 0.00021 68 3PY -0.00058 0.00553 0.01402 -0.00013 -0.00012 69 3PZ 0.00001 0.00000 0.00025 -0.00014 0.05095 70 4XX -0.00012 0.00151 -0.00122 0.00247 0.00001 71 4YY 0.00001 -0.00050 -0.00049 -0.00045 0.00000 72 4ZZ 0.00000 -0.00044 -0.00066 -0.00030 0.00000 73 4XY -0.00020 0.00176 0.00215 -0.00005 0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00001 0.00177 75 4YZ 0.00000 0.00001 0.00002 0.00000 0.00079 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00008 -0.00010 -0.00024 0.00000 78 2PX 0.00000 -0.00005 -0.00004 -0.00008 0.00000 79 2PY 0.00000 -0.00029 -0.00024 -0.00056 -0.00001 80 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00004 81 3S 0.00000 -0.00033 0.00097 -0.00270 -0.00011 82 3PX -0.00006 0.00078 0.00029 0.00233 -0.00007 83 3PY 0.00011 -0.00229 0.00011 -0.00504 -0.00013 84 3PZ 0.00000 0.00004 0.00003 -0.00006 -0.00114 85 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 86 4YY 0.00000 0.00001 0.00003 0.00004 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00002 0.00003 0.00006 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00003 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 0.00011 0.00017 0.00019 0.00000 95 9 H 1S 0.00000 -0.00017 -0.00028 -0.00006 -0.00015 96 2S 0.00019 -0.00314 -0.00291 -0.00084 -0.00452 97 10 H 1S -0.00200 0.03168 0.00000 0.09693 0.00122 98 2S -0.00130 0.01396 0.00000 0.06283 0.00082 99 11 H 1S 0.00000 -0.00023 -0.00077 -0.00001 -0.00001 100 2S 0.00026 -0.00360 -0.01131 -0.00006 -0.00016 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00014 0.00025 0.00027 -0.00001 103 13 H 1S 0.00000 -0.00013 -0.00052 0.00000 0.00000 104 2S 0.00014 -0.00211 -0.00712 0.00001 -0.00003 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00014 0.00003 -0.00011 0.00055 51 52 53 54 55 51 3S 0.24458 52 3PX 0.00000 0.05309 53 3PY 0.00000 0.00000 0.04866 54 3PZ 0.00000 0.00000 0.00000 0.16998 55 4XX -0.00322 0.00000 0.00000 0.00000 0.00136 56 4YY 0.00313 0.00000 0.00000 0.00000 -0.00034 57 4ZZ -0.00726 0.00000 0.00000 0.00000 0.00010 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 -0.00060 -0.00153 -0.00069 0.00000 -0.00014 62 2S 0.01561 0.01722 0.00973 0.00002 0.00162 63 2PX 0.03233 0.00346 0.01022 0.00027 -0.00141 64 2PY 0.00676 0.01219 0.00003 -0.00014 0.00236 65 2PZ -0.00016 0.00032 -0.00019 0.05095 0.00001 66 3S -0.00273 0.00422 0.00724 -0.00004 0.00209 67 3PX 0.01301 -0.00045 0.00220 0.00023 -0.00068 68 3PY 0.00210 0.00844 0.00192 -0.00015 0.00089 69 3PZ -0.00031 0.00032 -0.00021 0.08675 0.00003 70 4XX 0.00097 -0.00043 0.00054 0.00002 0.00017 71 4YY -0.00057 -0.00048 -0.00064 -0.00002 -0.00019 72 4ZZ -0.00084 -0.00042 -0.00031 0.00000 -0.00003 73 4XY 0.00085 0.00009 -0.00002 0.00000 -0.00017 74 4XZ -0.00001 0.00000 0.00000 0.00108 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00057 0.00000 76 6 C 1S 0.00004 0.00006 0.00006 0.00000 0.00000 77 2S -0.00135 -0.00111 -0.00186 0.00001 -0.00001 78 2PX -0.00238 -0.00024 -0.00202 0.00003 0.00000 79 2PY -0.00126 -0.00200 0.00086 -0.00002 -0.00003 80 2PZ 0.00015 -0.00004 0.00017 -0.00145 0.00000 81 3S 0.00065 0.00030 -0.00269 -0.00027 -0.00017 82 3PX -0.00086 -0.00013 0.00143 -0.00015 0.00003 83 3PY -0.00301 -0.00074 -0.00169 -0.00025 -0.00031 84 3PZ 0.00062 0.00002 0.00034 -0.00689 0.00000 85 4XX 0.00003 0.00006 0.00001 -0.00001 0.00000 86 4YY 0.00011 0.00009 0.00021 0.00003 0.00000 87 4ZZ 0.00002 -0.00001 0.00003 -0.00001 0.00000 88 4XY 0.00019 0.00003 0.00019 -0.00001 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00000 90 4YZ 0.00000 -0.00001 0.00001 0.00031 0.00000 91 7 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 92 2S 0.00016 0.00000 0.00010 0.00001 0.00000 93 8 H 1S 0.00006 0.00015 0.00001 0.00001 0.00000 94 2S 0.00093 0.00165 0.00053 0.00000 0.00001 95 9 H 1S -0.00108 -0.00220 0.00040 -0.00308 0.00000 96 2S -0.00438 -0.00436 0.00034 -0.01565 -0.00024 97 10 H 1S 0.03862 -0.00001 0.04510 0.00044 -0.00130 98 2S 0.02299 0.00000 0.04193 0.00038 -0.00354 99 11 H 1S -0.00410 -0.00227 -0.00020 -0.00002 0.00016 100 2S -0.01541 -0.01220 -0.00059 -0.00013 0.00098 101 12 H 1S 0.00011 0.00016 0.00009 -0.00001 0.00000 102 2S 0.00174 0.00179 0.00145 -0.00013 0.00001 103 13 H 1S -0.00262 -0.00179 0.00003 -0.00006 0.00012 104 2S -0.00879 -0.00696 0.00002 -0.00027 0.00078 105 14 H 1S -0.00016 -0.00009 -0.00025 0.00027 0.00000 106 2S -0.00131 -0.00004 -0.00081 0.00358 -0.00002 56 57 58 59 60 56 4YY 0.00182 57 4ZZ -0.00004 0.00093 58 4XY 0.00000 0.00000 0.00094 59 4XZ 0.00000 0.00000 0.00000 0.00074 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00022 61 5 C 1S 0.00002 0.00000 -0.00019 0.00000 0.00000 62 2S -0.00050 -0.00047 0.00179 0.00000 0.00000 63 2PX -0.00005 -0.00081 0.00251 0.00000 0.00001 64 2PY -0.00040 -0.00024 -0.00004 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00001 0.00206 0.00062 66 3S -0.00117 -0.00066 0.00050 0.00000 0.00000 67 3PX 0.00005 -0.00046 0.00005 0.00000 0.00000 68 3PY -0.00057 -0.00019 -0.00005 0.00000 0.00000 69 3PZ 0.00000 -0.00001 0.00000 0.00128 0.00035 70 4XX -0.00024 -0.00002 -0.00012 0.00000 0.00000 71 4YY 0.00006 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00001 0.00002 -0.00004 0.00000 0.00000 73 4XY 0.00002 -0.00004 0.00004 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00007 0.00004 75 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00003 0.00000 0.00001 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00013 0.00000 0.00007 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 81 3S 0.00033 0.00000 0.00013 0.00000 0.00000 82 3PX -0.00012 -0.00003 0.00002 0.00000 0.00000 83 3PY 0.00068 0.00001 0.00014 0.00000 0.00001 84 3PZ 0.00002 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00003 0.00000 0.00009 0.00001 96 2S 0.00005 0.00036 -0.00005 0.00036 0.00001 97 10 H 1S 0.00741 -0.00072 0.00000 0.00000 0.00017 98 2S 0.00656 -0.00078 0.00000 0.00000 0.00003 99 11 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 100 2S -0.00043 0.00013 -0.00007 0.00002 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00002 0.00000 0.00000 0.00000 0.00000 103 13 H 1S -0.00001 0.00000 0.00000 0.00001 0.00000 104 2S -0.00025 -0.00005 -0.00003 0.00003 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00003 -0.00001 -0.00002 0.00000 61 62 63 64 65 61 5 C 1S 2.05262 62 2S -0.01389 0.32805 63 2PX 0.00000 0.00000 0.42456 64 2PY 0.00000 0.00000 0.00000 0.40688 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.33770 66 3S -0.02904 0.19853 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.06209 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.07711 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.12975 70 4XX -0.00156 0.00118 0.00000 0.00000 0.00000 71 4YY -0.00135 -0.00242 0.00000 0.00000 0.00000 72 4ZZ -0.00092 -0.01093 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 -0.00030 0.00000 -0.00182 -0.00004 77 2S -0.00030 0.00713 0.00000 0.03274 0.00065 78 2PX 0.00000 0.00000 0.00052 0.00000 0.00000 79 2PY -0.00182 0.03274 0.00000 0.08524 0.00286 80 2PZ -0.00004 0.00065 0.00000 0.00286 0.00611 81 3S -0.00023 0.00985 0.00000 0.03048 0.00021 82 3PX 0.00000 0.00000 0.00965 0.00000 0.00000 83 3PY -0.00143 0.02001 0.00000 0.01991 0.00104 84 3PZ -0.00003 0.00046 0.00000 0.00101 0.00800 85 4XX 0.00000 -0.00041 0.00000 -0.00114 -0.00002 86 4YY -0.00019 0.00328 0.00000 0.00233 0.00028 87 4ZZ 0.00000 -0.00025 0.00000 -0.00053 0.00002 88 4XY 0.00000 0.00000 0.00155 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00004 0.00000 0.00000 90 4YZ -0.00001 0.00013 0.00000 0.00031 0.00130 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00011 0.00001 0.00048 0.00001 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00002 0.00001 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 96 2S 0.00000 0.00007 0.00024 0.00000 -0.00082 97 10 H 1S 0.00000 -0.00024 -0.00025 -0.00054 0.00000 98 2S 0.00023 -0.00324 -0.00254 -0.00776 -0.00004 99 11 H 1S -0.00199 0.03137 0.07576 0.02064 0.00234 100 2S -0.00119 0.01198 0.05029 0.01348 0.00147 101 12 H 1S 0.00000 -0.00014 -0.00012 -0.00051 -0.00001 102 2S 0.00016 -0.00232 -0.00216 -0.00790 -0.00026 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00012 0.00035 0.00004 -0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00001 0.00000 0.00006 0.00014 66 67 68 69 70 66 3S 0.21736 67 3PX 0.00000 0.03994 68 3PY 0.00000 0.00000 0.05167 69 3PZ 0.00000 0.00000 0.00000 0.15737 70 4XX 0.00177 0.00000 0.00000 0.00000 0.00132 71 4YY -0.00128 0.00000 0.00000 0.00000 -0.00024 72 4ZZ -0.00662 0.00000 0.00000 0.00000 -0.00001 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 -0.00023 0.00000 -0.00143 -0.00003 0.00000 77 2S 0.00985 0.00000 0.02001 0.00046 -0.00041 78 2PX 0.00000 0.00965 0.00000 0.00000 0.00000 79 2PY 0.03048 0.00000 0.01991 0.00101 -0.00114 80 2PZ 0.00021 0.00000 0.00104 0.00800 -0.00002 81 3S 0.00165 0.00000 0.01591 -0.00059 -0.00180 82 3PX 0.00000 0.00997 0.00000 0.00000 0.00000 83 3PY 0.01591 0.00000 0.00389 0.00039 -0.00182 84 3PZ -0.00059 0.00000 0.00039 0.00764 -0.00005 85 4XX -0.00180 0.00000 -0.00182 -0.00005 0.00002 86 4YY 0.00348 0.00000 0.00121 0.00019 -0.00002 87 4ZZ -0.00050 0.00000 -0.00041 -0.00007 0.00000 88 4XY 0.00000 0.00024 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00005 0.00000 0.00004 0.00117 0.00000 91 7 H 1S 0.00008 -0.00004 0.00027 0.00000 0.00000 92 2S 0.00123 -0.00036 0.00324 0.00005 -0.00001 93 8 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 94 2S 0.00029 0.00038 0.00011 -0.00005 0.00000 95 9 H 1S -0.00011 -0.00015 0.00000 -0.00076 0.00000 96 2S -0.00055 0.00001 -0.00001 -0.00523 -0.00003 97 10 H 1S -0.00315 -0.00047 -0.00079 0.00000 -0.00003 98 2S -0.00960 -0.00217 -0.00606 -0.00003 -0.00068 99 11 H 1S 0.04118 0.03200 0.00844 0.00098 0.00399 100 2S 0.03139 0.02649 0.00792 0.00077 0.00420 101 12 H 1S -0.00422 0.00042 -0.00299 -0.00017 0.00000 102 2S -0.01627 0.00060 -0.01160 -0.00075 0.00017 103 13 H 1S 0.00008 0.00010 0.00004 -0.00001 0.00000 104 2S 0.00092 0.00124 0.00040 -0.00010 -0.00002 105 14 H 1S 0.00006 0.00007 0.00007 0.00004 0.00000 106 2S 0.00080 0.00059 0.00066 0.00131 0.00000 71 72 73 74 75 71 4YY 0.00129 72 4ZZ 0.00008 0.00088 73 4XY 0.00000 0.00000 0.00134 74 4XZ 0.00000 0.00000 0.00000 0.00045 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00063 76 6 C 1S -0.00019 0.00000 0.00000 0.00000 -0.00001 77 2S 0.00328 -0.00025 0.00000 0.00000 0.00013 78 2PX 0.00000 0.00000 0.00155 0.00004 0.00000 79 2PY 0.00233 -0.00053 0.00000 0.00000 0.00031 80 2PZ 0.00028 0.00002 0.00000 0.00000 0.00130 81 3S 0.00348 -0.00050 0.00000 0.00000 0.00005 82 3PX 0.00000 0.00000 0.00024 0.00000 0.00000 83 3PY 0.00121 -0.00041 0.00000 0.00000 0.00004 84 3PZ 0.00019 -0.00007 0.00000 0.00000 0.00117 85 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 86 4YY -0.00002 -0.00006 0.00000 0.00000 0.00000 87 4ZZ -0.00006 0.00001 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 -0.00023 -0.00001 0.00000 89 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00010 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 -0.00001 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 0.00001 0.00000 -0.00002 0.00000 97 10 H 1S 0.00011 0.00000 0.00006 0.00000 0.00000 98 2S 0.00110 0.00009 0.00016 0.00000 0.00000 99 11 H 1S -0.00096 -0.00072 0.00300 0.00030 0.00006 100 2S -0.00167 -0.00070 0.00068 0.00006 0.00001 101 12 H 1S 0.00001 0.00000 0.00005 0.00000 0.00000 102 2S -0.00025 0.00007 0.00030 0.00001 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00001 -0.00001 76 77 78 79 80 76 6 C 1S 2.05262 77 2S -0.01389 0.32805 78 2PX 0.00000 0.00000 0.42456 79 2PY 0.00000 0.00000 0.00000 0.40688 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.33770 81 3S -0.02904 0.19853 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.06209 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.07711 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.12975 85 4XX -0.00156 0.00118 0.00000 0.00000 0.00000 86 4YY -0.00135 -0.00242 0.00000 0.00000 0.00000 87 4ZZ -0.00092 -0.01093 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 -0.00024 -0.00025 -0.00054 0.00000 92 2S 0.00023 -0.00324 -0.00254 -0.00776 -0.00004 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00012 0.00035 0.00004 -0.00001 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00001 0.00000 0.00006 0.00014 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00011 0.00001 0.00048 0.00001 99 11 H 1S 0.00000 -0.00014 -0.00012 -0.00051 -0.00001 100 2S 0.00016 -0.00232 -0.00216 -0.00790 -0.00026 101 12 H 1S -0.00199 0.03137 0.07576 0.02064 0.00234 102 2S -0.00119 0.01198 0.05029 0.01348 0.00147 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00002 0.00001 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 106 2S 0.00000 0.00007 0.00024 0.00000 -0.00082 81 82 83 84 85 81 3S 0.21736 82 3PX 0.00000 0.03994 83 3PY 0.00000 0.00000 0.05167 84 3PZ 0.00000 0.00000 0.00000 0.15737 85 4XX 0.00177 0.00000 0.00000 0.00000 0.00132 86 4YY -0.00128 0.00000 0.00000 0.00000 -0.00024 87 4ZZ -0.00662 0.00000 0.00000 0.00000 -0.00001 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 -0.00315 -0.00047 -0.00079 0.00000 -0.00003 92 2S -0.00960 -0.00217 -0.00606 -0.00003 -0.00068 93 8 H 1S 0.00008 0.00010 0.00004 -0.00001 0.00000 94 2S 0.00092 0.00124 0.00040 -0.00010 -0.00002 95 9 H 1S 0.00006 0.00007 0.00007 0.00004 0.00000 96 2S 0.00080 0.00059 0.00066 0.00131 0.00000 97 10 H 1S 0.00008 -0.00004 0.00027 0.00000 0.00000 98 2S 0.00123 -0.00036 0.00324 0.00005 -0.00001 99 11 H 1S -0.00422 0.00042 -0.00299 -0.00017 0.00000 100 2S -0.01627 0.00060 -0.01160 -0.00075 0.00017 101 12 H 1S 0.04118 0.03200 0.00844 0.00098 0.00399 102 2S 0.03139 0.02649 0.00792 0.00077 0.00420 103 13 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 104 2S 0.00029 0.00038 0.00011 -0.00005 0.00000 105 14 H 1S -0.00011 -0.00015 0.00000 -0.00076 0.00000 106 2S -0.00055 0.00001 -0.00001 -0.00523 -0.00003 86 87 88 89 90 86 4YY 0.00129 87 4ZZ 0.00008 0.00088 88 4XY 0.00000 0.00000 0.00134 89 4XZ 0.00000 0.00000 0.00000 0.00045 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00063 91 7 H 1S 0.00011 0.00000 0.00006 0.00000 0.00000 92 2S 0.00110 0.00009 0.00016 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 0.00000 0.00001 -0.00001 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 99 11 H 1S 0.00001 0.00000 0.00005 0.00000 0.00000 100 2S -0.00025 0.00007 0.00030 0.00001 0.00000 101 12 H 1S -0.00096 -0.00072 0.00300 0.00030 0.00006 102 2S -0.00167 -0.00070 0.00068 0.00006 0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00001 0.00000 -0.00002 0.00000 91 92 93 94 95 91 7 H 1S 0.21637 92 2S 0.11352 0.15729 93 8 H 1S -0.00001 -0.00064 0.21525 94 2S -0.00067 -0.00284 0.11367 0.15703 95 9 H 1S 0.00000 0.00000 -0.00002 -0.00090 0.21337 96 2S 0.00000 0.00003 -0.00118 -0.00487 0.11382 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00001 0.00000 -0.00014 0.00020 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00016 0.00000 0.00001 -0.00001 101 12 H 1S -0.00002 -0.00114 0.00000 0.00000 0.00000 102 2S -0.00103 -0.00584 0.00000 -0.00014 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 -0.00005 -0.00046 104 2S 0.00000 -0.00014 -0.00005 0.00002 -0.00741 105 14 H 1S 0.00000 0.00020 -0.00046 -0.00741 0.00000 106 2S 0.00021 0.00213 -0.00766 -0.02222 0.00047 96 97 98 99 100 96 2S 0.16548 97 10 H 1S 0.00021 0.21637 98 2S 0.00213 0.11352 0.15729 99 11 H 1S 0.00000 -0.00002 -0.00114 0.21739 100 2S -0.00017 -0.00103 -0.00584 0.11592 0.16574 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00068 102 2S 0.00001 0.00000 -0.00016 -0.00068 -0.00373 103 13 H 1S -0.00766 -0.00001 -0.00064 0.00000 0.00000 104 2S -0.02222 -0.00067 -0.00284 0.00000 -0.00014 105 14 H 1S 0.00047 0.00000 0.00000 0.00000 0.00000 106 2S 0.00576 0.00000 0.00003 0.00000 0.00001 101 102 103 104 105 101 12 H 1S 0.21739 102 2S 0.11592 0.16574 103 13 H 1S 0.00000 0.00000 0.21525 104 2S 0.00000 0.00001 0.11367 0.15703 105 14 H 1S 0.00000 -0.00001 -0.00002 -0.00090 0.21337 106 2S 0.00000 -0.00017 -0.00118 -0.00487 0.11382 106 106 2S 0.16548 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.70786 3 2PX 0.74277 4 2PY 0.73833 5 2PZ 0.56638 6 3S 0.53291 7 3PX 0.18346 8 3PY 0.23508 9 3PZ 0.41582 10 4XX 0.00014 11 4YY 0.01411 12 4ZZ -0.02353 13 4XY 0.00951 14 4XZ 0.00646 15 4YZ 0.00195 16 2 C 1S 1.99208 17 2S 0.68029 18 2PX 0.70624 19 2PY 0.69363 20 2PZ 0.71189 21 3S 0.59795 22 3PX 0.30105 23 3PY 0.25606 24 3PZ 0.33246 25 4XX 0.00163 26 4YY -0.00285 27 4ZZ 0.00724 28 4XY 0.01051 29 4XZ 0.00561 30 4YZ 0.00492 31 3 C 1S 1.99208 32 2S 0.68029 33 2PX 0.70624 34 2PY 0.69363 35 2PZ 0.71189 36 3S 0.59795 37 3PX 0.30105 38 3PY 0.25606 39 3PZ 0.33246 40 4XX 0.00163 41 4YY -0.00285 42 4ZZ 0.00724 43 4XY 0.01051 44 4XZ 0.00561 45 4YZ 0.00492 46 4 C 1S 1.99186 47 2S 0.70786 48 2PX 0.74277 49 2PY 0.73833 50 2PZ 0.56638 51 3S 0.53291 52 3PX 0.18346 53 3PY 0.23508 54 3PZ 0.41582 55 4XX 0.00014 56 4YY 0.01411 57 4ZZ -0.02353 58 4XY 0.00951 59 4XZ 0.00646 60 4YZ 0.00195 61 5 C 1S 1.99184 62 2S 0.70864 63 2PX 0.75978 64 2PY 0.73306 65 2PZ 0.57774 66 3S 0.50231 67 3PX 0.20188 68 3PY 0.20061 69 3PZ 0.43060 70 4XX 0.01005 71 4YY 0.00173 72 4ZZ -0.02346 73 4XY 0.01195 74 4XZ 0.00384 75 4YZ 0.00534 76 6 C 1S 1.99184 77 2S 0.70864 78 2PX 0.75978 79 2PY 0.73306 80 2PZ 0.57774 81 3S 0.50231 82 3PX 0.20188 83 3PY 0.20061 84 3PZ 0.43060 85 4XX 0.01005 86 4YY 0.00173 87 4ZZ -0.02346 88 4XY 0.01195 89 4XZ 0.00384 90 4YZ 0.00534 91 7 H 1S 0.53225 92 2S 0.34174 93 8 H 1S 0.53050 94 2S 0.32998 95 9 H 1S 0.52574 96 2S 0.32476 97 10 H 1S 0.53225 98 2S 0.34174 99 11 H 1S 0.53343 100 2S 0.34384 101 12 H 1S 0.53343 102 2S 0.34384 103 13 H 1S 0.53050 104 2S 0.32998 105 14 H 1S 0.52574 106 2S 0.32476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934231 0.371965 -0.028050 -0.039849 -0.032211 0.665112 2 C 0.371965 5.031065 0.372943 -0.028050 -0.027372 -0.035436 3 C -0.028050 0.372943 5.031065 0.371965 -0.035436 -0.027372 4 C -0.039849 -0.028050 0.371965 4.934231 0.665112 -0.032211 5 C -0.032211 -0.027372 -0.035436 0.665112 4.826546 0.435981 6 C 0.665112 -0.035436 -0.027372 -0.032211 0.435981 4.826546 7 H 0.361438 -0.051529 0.003777 0.000278 0.005068 -0.035830 8 H -0.029602 0.364904 -0.032908 0.003799 0.000777 0.003142 9 H 0.001472 -0.036899 0.359874 -0.041263 -0.007369 0.003809 10 H 0.000278 0.003777 -0.051529 0.361438 -0.035830 0.005068 11 H 0.005827 -0.000093 0.006482 -0.050021 0.361585 -0.047882 12 H -0.050021 0.006482 -0.000093 0.005827 -0.047882 0.361585 13 H 0.003799 -0.032908 0.364904 -0.029602 0.003142 0.000777 14 H -0.041263 0.359874 -0.036899 0.001472 0.003809 -0.007369 7 8 9 10 11 12 1 C 0.361438 -0.029602 0.001472 0.000278 0.005827 -0.050021 2 C -0.051529 0.364904 -0.036899 0.003777 -0.000093 0.006482 3 C 0.003777 -0.032908 0.359874 -0.051529 0.006482 -0.000093 4 C 0.000278 0.003799 -0.041263 0.361438 -0.050021 0.005827 5 C 0.005068 0.000777 -0.007369 -0.035830 0.361585 -0.047882 6 C -0.035830 0.003142 0.003809 0.005068 -0.047882 0.361585 7 H 0.600692 -0.004162 0.000035 0.000013 -0.000167 -0.008026 8 H -0.004162 0.599606 -0.006978 -0.000140 0.000009 -0.000148 9 H 0.000035 -0.006978 0.606490 0.002543 -0.000178 0.000007 10 H 0.000013 -0.000140 0.002543 0.600692 -0.008026 -0.000167 11 H -0.000167 0.000009 -0.000178 -0.008026 0.614979 -0.005102 12 H -0.008026 -0.000148 0.000007 -0.000167 -0.005102 0.614979 13 H -0.000140 -0.000081 -0.037742 -0.004162 -0.000148 0.000009 14 H 0.002543 -0.037742 0.006698 0.000035 0.000007 -0.000178 13 14 1 C 0.003799 -0.041263 2 C -0.032908 0.359874 3 C 0.364904 -0.036899 4 C -0.029602 0.001472 5 C 0.003142 0.003809 6 C 0.000777 -0.007369 7 H -0.000140 0.002543 8 H -0.000081 -0.037742 9 H -0.037742 0.006698 10 H -0.004162 0.000035 11 H -0.000148 0.000007 12 H 0.000009 -0.000178 13 H 0.599606 -0.006978 14 H -0.006978 0.606489 Mulliken charges: 1 1 C -0.123125 2 C -0.298724 3 C -0.298724 4 C -0.123125 5 C -0.115919 6 C -0.115919 7 H 0.126011 8 H 0.139525 9 H 0.149503 10 H 0.126011 11 H 0.122729 12 H 0.122729 13 H 0.139525 14 H 0.149503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002886 2 C -0.009696 3 C -0.009696 4 C 0.002886 5 C 0.006810 6 C 0.006810 Electronic spatial extent (au): = 508.2422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8889 YYYY= -295.4450 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= 2.185609309524D+02 E-N=-9.769113048770D+02 KE= 2.310703019726D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480501 9 O -0.734333 1.570671 10 O -0.612572 1.422424 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204782 14 O -0.437429 1.017482 15 O -0.414272 1.375257 16 O -0.409562 1.201253 17 O -0.385825 1.195927 18 O -0.364717 1.090230 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264765 25 V 0.097600 0.948798 26 V 0.139795 0.930360 27 V 0.141214 1.058672 28 V 0.153443 0.988458 29 V 0.168560 1.270643 30 V 0.173890 1.208532 31 V 0.194521 1.184217 32 V 0.212148 1.077905 33 V 0.234541 1.426754 34 V 0.256380 1.641256 35 V 0.269876 1.467272 36 V 0.342131 1.413706 37 V 0.408896 1.816894 38 V 0.482374 1.628606 39 V 0.487835 1.517305 40 V 0.530976 1.953125 41 V 0.552171 1.763347 42 V 0.582335 1.938946 43 V 0.586189 2.105784 44 V 0.601589 2.225639 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561523 48 V 0.648332 1.998515 49 V 0.661960 2.269029 50 V 0.724546 2.229230 51 V 0.734608 2.176105 52 V 0.765701 2.541463 53 V 0.833980 2.578703 54 V 0.850222 2.671699 55 V 0.851674 2.756099 56 V 0.865269 2.638507 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912473 2.524905 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 2.232262 65 V 1.086372 2.133934 66 V 1.166673 2.259555 67 V 1.250755 2.325893 68 V 1.345361 2.443750 69 V 1.385946 2.442058 70 V 1.410979 2.481268 71 V 1.508579 2.637382 72 V 1.517437 2.712555 73 V 1.578981 2.734066 74 V 1.598498 2.740594 75 V 1.703701 2.741709 76 V 1.727591 3.076560 77 V 1.852888 3.098458 78 V 1.861001 3.120666 79 V 1.902086 3.181700 80 V 1.933572 3.448198 81 V 1.943595 3.337605 82 V 2.007152 3.402463 83 V 2.036411 3.319204 84 V 2.054975 3.426341 85 V 2.181406 3.483693 86 V 2.187770 3.600059 87 V 2.226552 3.577724 88 V 2.238289 3.487725 89 V 2.327947 3.649376 90 V 2.383352 3.764997 91 V 2.389471 3.743272 92 V 2.520274 3.898883 93 V 2.530306 4.099592 94 V 2.559967 3.895593 95 V 2.609144 4.085040 96 V 2.679317 4.302159 97 V 2.691860 4.552066 98 V 2.744467 4.443222 99 V 2.945961 4.824676 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 10.231129 106 V 4.602417 10.324147 Total kinetic energy from orbitals= 2.310703019726D+02 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RB3LYP|6-31G(d)|C6H8|FD915|08-Mar- 2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint||Title Card Required||0,1|C,0.10548819,-1.42347 39247,-0.0927857573|C,-1.2034410672,-0.7361310025,0.2252875257|C,-1.20 34411951,0.7361305674,-0.2252876892|C,0.1054880014,1.4234736747,0.0927 854447|C,1.252019319,0.7239376666,0.1186715914|C,1.2520194065,-0.72393 77567,-0.1186720387|H,0.1075227182,-2.5020254058,-0.2349872096|H,-2.04 5284479,-1.2677357119,-0.2337602359|H,-1.3692402657,0.7884581995,-1.31 51562216|H,0.1075223932,2.5020251544,0.2349869083|H,2.2027192445,1.221 4610351,0.2971720514|H,2.2027193807,-1.2214609944,-0.2971726037|H,-2.0 452846326,1.2677351615,0.2337601592|H,-1.3692400139,-0.7884586631,1.31 51560755||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD=2.59 5e-009|RMSF=7.555e-006|Dipole=-0.1485159,0.,0.|Quadrupole=1.1522416,0. 8934828,-2.0457244,0.,-0.0000002,0.3573077|PG=C01 [X(C6H8)]||@ THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 0 hours 6 minutes 30.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 10:40:11 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\cyclohexadiene\cyclohexadiene_repeat_again_b3lyp_minimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.10548819,-1.4234739247,-0.0927857573 C,0,-1.2034410672,-0.7361310025,0.2252875257 C,0,-1.2034411951,0.7361305674,-0.2252876892 C,0,0.1054880014,1.4234736747,0.0927854447 C,0,1.252019319,0.7239376666,0.1186715914 C,0,1.2520194065,-0.7239377567,-0.1186720387 H,0,0.1075227182,-2.5020254058,-0.2349872096 H,0,-2.045284479,-1.2677357119,-0.2337602359 H,0,-1.3692402657,0.7884581995,-1.3151562216 H,0,0.1075223932,2.5020251544,0.2349869083 H,0,2.2027192445,1.2214610351,0.2971720514 H,0,2.2027193807,-1.2214609944,-0.2971726037 H,0,-2.0452846326,1.2677351615,0.2337601592 H,0,-1.3692400139,-0.7884586631,1.3151560755 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3433 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0879 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5397 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0964 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.1036 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5123 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1036 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0964 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3433 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0879 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4672 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0878 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0878 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4049 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.6676 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.8079 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 111.9048 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 110.8645 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 108.4323 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 109.9451 calculate D2E/DX2 analytically ! ! A8 A(3,2,14) 109.5317 calculate D2E/DX2 analytically ! ! A9 A(8,2,14) 105.9697 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 111.9048 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 109.5317 calculate D2E/DX2 analytically ! ! A12 A(2,3,13) 109.9451 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 108.4323 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 110.8645 calculate D2E/DX2 analytically ! ! A15 A(9,3,13) 105.9697 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 120.4049 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 118.6676 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 120.8079 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.7151 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 120.7261 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 118.5487 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.7151 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.7261 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 118.5487 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 30.0856 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 153.2282 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -90.8344 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -153.8574 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -30.7148 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,14) 85.2226 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -1.9342 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 176.8888 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -177.9059 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.917 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -42.2169 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 78.0636 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,13) -165.8781 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -165.8781 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -45.5976 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,13) 70.4606 calculate D2E/DX2 analytically ! ! D17 D(14,2,3,4) 78.0636 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,9) -161.6558 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,13) -45.5976 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 30.0856 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) -153.8574 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,5) -90.8344 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,10) 85.2226 calculate D2E/DX2 analytically ! ! D24 D(13,3,4,5) 153.2282 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,10) -30.7148 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) -1.9342 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) 176.8888 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,6) -177.9059 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,11) 0.917 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) -13.7962 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,12) 167.3557 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) 167.3557 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,12) -11.4924 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 0.105488 -1.423474 -0.092786 2 6 0 -1.203441 -0.736131 0.225288 3 6 0 -1.203441 0.736131 -0.225288 4 6 0 0.105488 1.423474 0.092785 5 6 0 1.252019 0.723938 0.118672 6 6 0 1.252019 -0.723938 -0.118672 7 1 0 0.107523 -2.502025 -0.234987 8 1 0 -2.045284 -1.267736 -0.233760 9 1 0 -1.369240 0.788458 -1.315156 10 1 0 0.107522 2.502025 0.234987 11 1 0 2.202719 1.221461 0.297172 12 1 0 2.202719 -1.221461 -0.297173 13 1 0 -2.045285 1.267735 0.233760 14 1 0 -1.369240 -0.788459 1.315156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512252 0.000000 3 C 2.528783 1.539666 0.000000 4 C 2.852989 2.528783 1.512252 0.000000 5 C 2.443486 2.858750 2.479464 1.343337 0.000000 6 C 1.343337 2.479464 2.858750 2.443486 1.467200 7 H 1.087887 2.246967 3.493476 3.939160 3.441189 8 H 2.161007 1.096371 2.173534 3.460500 3.868227 9 H 2.926031 2.173667 1.103649 2.135502 2.988482 10 H 3.939160 3.493476 2.246967 1.087887 2.117781 11 H 3.397959 3.929283 3.480006 2.116828 1.087760 12 H 2.116828 3.480006 3.929283 3.397959 2.204843 13 H 3.460500 2.173534 1.096371 2.161007 3.343826 14 H 2.135502 1.103649 2.173667 2.926031 3.254215 6 7 8 9 10 6 C 0.000000 7 H 2.117781 0.000000 8 H 3.343826 2.481542 0.000000 9 H 3.254215 3.764954 2.419584 0.000000 10 H 3.441189 5.026072 4.366394 2.742277 0.000000 11 H 2.204843 4.305507 4.952123 3.942840 2.456331 12 H 1.087760 2.456331 4.248729 4.223146 4.305507 13 H 3.868227 4.366394 2.578214 1.756669 2.481542 14 H 2.988482 2.742277 1.756669 3.066791 3.764954 11 12 13 14 11 H 0.000000 12 H 2.514182 0.000000 13 H 4.248729 4.952123 0.000000 14 H 4.223146 3.942840 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 -0.113665 1.425044 -0.064320 2 6 0 1.195265 0.731482 0.239953 3 6 0 1.195265 -0.731482 -0.239953 4 6 0 -0.113665 -1.425044 0.064320 5 6 0 -1.260196 -0.726165 0.104181 6 6 0 -1.260196 0.726165 -0.104181 7 1 0 -0.115699 2.506222 -0.184940 8 1 0 2.037108 1.272154 -0.208379 9 1 0 1.361064 -0.762019 -1.330650 10 1 0 -0.115699 -2.506222 0.184940 11 1 0 -2.210896 -1.227156 0.272703 12 1 0 -2.210896 1.227156 -0.272703 13 1 0 2.037108 -1.272154 0.208379 14 1 0 1.361064 0.762019 1.330650 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547709 5.0411551 2.6739984 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -0.214795077629 2.692942438548 -0.121547794995 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -0.214795077629 2.692942438548 -0.121547794995 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.214795077629 2.692942438548 -0.121547794995 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.214795077629 2.692942438548 -0.121547794995 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.258722670291 1.382299908274 0.453446361244 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 2.258722670291 1.382299908274 0.453446361244 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 2.258722670291 1.382299908274 0.453446361244 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.258722670291 1.382299908274 0.453446361244 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.258722628076 -1.382299972907 -0.453446361068 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 2.258722628076 -1.382299972907 -0.453446361068 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 2.258722628076 -1.382299972907 -0.453446361068 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.258722628076 -1.382299972907 -0.453446361068 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -0.214795156215 -2.692942434554 0.121547797197 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 -0.214795156215 -2.692942434554 0.121547797197 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 -0.214795156215 -2.692942434554 0.121547797197 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -0.214795156215 -2.692942434554 0.121547797197 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.381425234706 -1.372252342691 0.196873406573 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 -2.381425234706 -1.372252342691 0.196873406573 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 -2.381425234706 -1.372252342691 0.196873406573 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.381425234706 -1.372252342691 0.196873406573 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.381425194324 1.372252411197 -0.196873410110 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 -2.381425194324 1.372252411197 -0.196873410110 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 -2.381425194324 1.372252411197 -0.196873410110 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.381425194324 1.372252411197 -0.196873410110 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.218639621829 4.736072480453 -0.349485135241 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.218639621829 4.736072480453 -0.349485135241 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 3.849576200679 2.404022110964 -0.393779341802 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 3.849576200679 2.404022110964 -0.393779341802 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 2.572037338497 -1.440006968205 -2.514564251352 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 2.572037338497 -1.440006968205 -2.514564251352 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.218639756675 -4.736072473523 0.349485159244 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 -0.218639756675 -4.736072473523 0.349485159244 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -4.177987788643 -2.318988302620 0.515334486929 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 -4.177987788643 -2.318988302620 0.515334486929 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -4.177987719797 2.318988427648 -0.515334482483 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 -4.177987719797 2.318988427648 -0.515334482483 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.849576136245 -2.404022226382 0.393779323106 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.849576136245 -2.404022226382 0.393779323106 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.572037398562 1.440006904464 2.514564248561 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 2.572037398562 1.440006904464 2.514564248561 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 218.5609309524 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: "H:\3rd Year\Computational_Transition_States\Exercise 2\cyclohexadiene\cyclohexadiene_repeat_again_b3lyp_minimisation.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=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911872 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 21 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= 4.10D-14 3.30D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 234 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08742 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 0.48784 0.53098 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25075 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 0.02271 0.02480 0.69232 -0.69415 -0.11409 2 2S 0.00084 0.00113 0.03444 -0.03453 -0.00615 3 2PX -0.00013 -0.00007 0.00007 -0.00010 0.00020 4 2PY 0.00013 -0.00001 -0.00011 0.00011 0.00021 5 2PZ -0.00001 -0.00003 0.00002 -0.00005 -0.00002 6 3S 0.00313 0.00423 -0.01049 0.01073 0.00523 7 3PX 0.00192 0.00161 0.00001 0.00002 -0.00117 8 3PY -0.00130 -0.00170 0.00188 -0.00162 -0.00154 9 3PZ 0.00036 0.00042 -0.00038 0.00025 0.00013 10 4XX -0.00050 -0.00047 -0.00638 0.00647 0.00087 11 4YY -0.00030 -0.00034 -0.00646 0.00648 0.00094 12 4ZZ -0.00041 -0.00031 -0.00665 0.00665 0.00096 13 4XY 0.00007 0.00012 0.00011 -0.00008 -0.00001 14 4XZ -0.00003 -0.00006 0.00001 -0.00003 -0.00002 15 4YZ 0.00005 -0.00004 -0.00001 0.00002 -0.00001 16 2 C 1S 0.70174 0.70184 -0.02280 0.02493 0.00257 17 2S 0.03531 0.03572 -0.00137 0.00125 0.00008 18 2PX -0.00008 -0.00004 0.00019 -0.00010 0.00006 19 2PY 0.00001 -0.00005 0.00006 0.00013 -0.00001 20 2PZ 0.00004 -0.00003 0.00000 -0.00012 -0.00002 21 3S -0.01091 -0.01836 0.00280 -0.00302 -0.00067 22 3PX 0.00104 0.00116 -0.00164 0.00116 0.00021 23 3PY -0.00112 0.00207 0.00003 -0.00056 -0.00004 24 3PZ -0.00020 0.00101 0.00014 0.00065 0.00015 25 4XX -0.00642 -0.00622 -0.00002 -0.00001 0.00004 26 4YY -0.00661 -0.00608 0.00003 -0.00005 0.00001 27 4ZZ -0.00634 -0.00616 0.00013 -0.00021 -0.00004 28 4XY 0.00006 0.00002 0.00014 -0.00010 -0.00004 29 4XZ -0.00003 -0.00006 -0.00006 0.00004 0.00003 30 4YZ -0.00012 0.00003 0.00006 -0.00002 -0.00002 31 3 C 1S 0.70173 -0.70184 -0.02280 -0.02493 0.00257 32 2S 0.03531 -0.03572 -0.00137 -0.00125 0.00008 33 2PX -0.00008 0.00004 0.00019 0.00010 0.00006 34 2PY -0.00001 -0.00005 -0.00006 0.00013 0.00001 35 2PZ -0.00004 -0.00003 0.00000 -0.00012 0.00002 36 3S -0.01091 0.01836 0.00280 0.00302 -0.00067 37 3PX 0.00104 -0.00116 -0.00164 -0.00116 0.00021 38 3PY 0.00112 0.00207 -0.00003 -0.00056 0.00004 39 3PZ 0.00020 0.00101 -0.00014 0.00065 -0.00015 40 4XX -0.00642 0.00622 -0.00002 0.00001 0.00004 41 4YY -0.00661 0.00608 0.00003 0.00005 0.00001 42 4ZZ -0.00634 0.00616 0.00013 0.00021 -0.00004 43 4XY -0.00006 0.00002 -0.00014 -0.00010 0.00004 44 4XZ 0.00003 -0.00006 0.00006 0.00004 -0.00003 45 4YZ -0.00012 -0.00003 0.00006 0.00002 -0.00002 46 4 C 1S 0.02271 -0.02480 0.69232 0.69415 -0.11409 47 2S 0.00084 -0.00113 0.03444 0.03453 -0.00615 48 2PX -0.00013 0.00007 0.00007 0.00010 0.00020 49 2PY -0.00013 -0.00001 0.00011 0.00011 -0.00021 50 2PZ 0.00001 -0.00003 -0.00002 -0.00005 0.00002 51 3S 0.00313 -0.00423 -0.01049 -0.01073 0.00523 52 3PX 0.00192 -0.00161 0.00001 -0.00002 -0.00117 53 3PY 0.00130 -0.00170 -0.00188 -0.00162 0.00154 54 3PZ -0.00036 0.00042 0.00038 0.00025 -0.00013 55 4XX -0.00050 0.00047 -0.00638 -0.00647 0.00087 56 4YY -0.00030 0.00034 -0.00646 -0.00648 0.00094 57 4ZZ -0.00041 0.00031 -0.00665 -0.00665 0.00096 58 4XY -0.00007 0.00012 -0.00011 -0.00008 0.00001 59 4XZ 0.00003 -0.00006 -0.00001 -0.00003 0.00002 60 4YZ 0.00005 0.00004 -0.00001 -0.00002 -0.00001 61 5 C 1S 0.00112 -0.00184 0.11374 0.10151 0.69262 62 2S -0.00011 -0.00020 0.00516 0.00470 0.03442 63 2PX -0.00011 -0.00001 -0.00022 -0.00023 0.00009 64 2PY -0.00001 -0.00005 0.00003 0.00019 -0.00008 65 2PZ 0.00000 -0.00005 0.00003 0.00000 0.00000 66 3S 0.00037 0.00226 0.00254 0.00299 -0.00823 67 3PX 0.00016 0.00101 0.00165 0.00203 -0.00130 68 3PY -0.00034 0.00138 -0.00028 -0.00033 0.00074 69 3PZ 0.00002 -0.00014 -0.00023 -0.00018 0.00014 70 4XX 0.00000 -0.00005 -0.00123 -0.00114 -0.00652 71 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 72 4ZZ -0.00011 -0.00004 -0.00124 -0.00107 -0.00677 73 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 74 4XZ -0.00001 0.00003 0.00000 -0.00001 -0.00004 75 4YZ -0.00001 0.00002 0.00001 0.00001 0.00003 76 6 C 1S 0.00112 0.00184 0.11374 -0.10151 0.69262 77 2S -0.00011 0.00020 0.00516 -0.00470 0.03442 78 2PX -0.00011 0.00001 -0.00022 0.00023 0.00009 79 2PY 0.00001 -0.00005 -0.00003 0.00019 0.00008 80 2PZ 0.00000 -0.00005 -0.00003 0.00000 0.00000 81 3S 0.00037 -0.00226 0.00254 -0.00299 -0.00823 82 3PX 0.00016 -0.00101 0.00165 -0.00203 -0.00130 83 3PY 0.00034 0.00138 0.00028 -0.00033 -0.00074 84 3PZ -0.00002 -0.00014 0.00023 -0.00018 -0.00014 85 4XX 0.00000 0.00005 -0.00123 0.00114 -0.00652 86 4YY 0.00001 0.00000 -0.00129 0.00114 -0.00680 87 4ZZ -0.00011 0.00004 -0.00124 0.00107 -0.00677 88 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 89 4XZ 0.00001 0.00003 0.00000 -0.00001 0.00004 90 4YZ -0.00001 -0.00002 0.00001 -0.00001 0.00003 91 7 H 1S -0.00007 -0.00005 -0.00031 0.00028 0.00003 92 2S 0.00037 0.00020 0.00095 -0.00109 0.00008 93 8 H 1S -0.00008 0.00015 0.00000 0.00009 0.00002 94 2S 0.00174 0.00209 0.00044 0.00025 0.00012 95 9 H 1S -0.00006 -0.00022 -0.00025 -0.00008 0.00000 96 2S 0.00211 -0.00196 0.00015 0.00040 -0.00006 97 10 H 1S -0.00007 0.00005 -0.00031 -0.00028 0.00003 98 2S 0.00037 -0.00020 0.00095 0.00109 0.00008 99 11 H 1S -0.00004 0.00007 -0.00006 -0.00002 -0.00031 100 2S 0.00013 0.00033 0.00051 0.00041 0.00116 101 12 H 1S -0.00004 -0.00007 -0.00006 0.00002 -0.00031 102 2S 0.00013 -0.00033 0.00051 -0.00041 0.00116 103 13 H 1S -0.00008 -0.00015 0.00000 -0.00009 0.00002 104 2S 0.00174 -0.00209 0.00044 -0.00025 0.00012 105 14 H 1S -0.00006 0.00022 -0.00025 0.00008 0.00000 106 2S 0.00211 0.00196 0.00015 -0.00040 -0.00006 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S 0.10186 -0.09271 0.01519 -0.12679 0.01449 2 2S 0.00550 0.17663 -0.02993 0.24689 -0.02807 3 2PX -0.00015 -0.01119 0.10978 -0.02206 0.16967 4 2PY -0.00014 -0.05461 0.01063 -0.02039 0.00572 5 2PZ -0.00001 0.00629 0.01062 0.00578 0.03167 6 3S -0.00799 0.11312 -0.02379 0.19779 -0.04087 7 3PX 0.00095 0.00119 0.01982 0.00003 0.04194 8 3PY 0.00296 -0.00356 0.00227 0.00034 0.00748 9 3PZ -0.00020 0.00043 0.00185 0.00085 0.00809 10 4XX -0.00065 0.00303 0.00194 0.00255 0.00213 11 4YY -0.00076 0.00222 -0.00019 0.00092 -0.00025 12 4ZZ -0.00087 -0.00972 0.00191 -0.01192 0.00209 13 4XY 0.00005 0.00075 -0.00968 0.00131 -0.00816 14 4XZ 0.00003 0.00183 0.00154 0.00233 0.00231 15 4YZ -0.00001 -0.00156 -0.00077 -0.00205 -0.00182 16 2 C 1S -0.00186 -0.08894 -0.11096 -0.06272 -0.10245 17 2S -0.00027 0.16567 0.21507 0.12107 0.20646 18 2PX -0.00004 -0.03693 0.02490 -0.04252 0.01910 19 2PY 0.00000 -0.01987 -0.04045 0.06396 0.09801 20 2PZ 0.00001 -0.01382 -0.01052 -0.00032 0.04015 21 3S 0.00313 0.13095 0.18364 0.10490 0.20506 22 3PX -0.00096 -0.00843 0.01144 -0.00690 0.00975 23 3PY -0.00038 -0.00474 -0.00567 0.01380 0.03514 24 3PZ -0.00051 0.00131 -0.00140 0.00217 0.01682 25 4XX -0.00009 0.00171 -0.00510 0.00599 0.00011 26 4YY -0.00005 0.00109 0.00325 -0.00634 -0.01019 27 4ZZ -0.00003 -0.00287 0.00019 -0.00083 0.00339 28 4XY 0.00000 -0.00029 0.00218 -0.00385 0.00312 29 4XZ 0.00002 0.00126 -0.00145 0.00135 -0.00163 30 4YZ 0.00004 0.00109 0.00195 -0.00305 -0.00532 31 3 C 1S 0.00186 -0.08894 -0.11096 0.06272 0.10245 32 2S 0.00027 0.16567 0.21507 -0.12107 -0.20646 33 2PX 0.00004 -0.03693 0.02490 0.04252 -0.01910 34 2PY 0.00000 0.01987 0.04045 0.06396 0.09801 35 2PZ 0.00001 0.01382 0.01052 -0.00032 0.04015 36 3S -0.00313 0.13095 0.18364 -0.10490 -0.20506 37 3PX 0.00096 -0.00843 0.01144 0.00690 -0.00975 38 3PY -0.00038 0.00474 0.00567 0.01380 0.03514 39 3PZ -0.00051 -0.00131 0.00140 0.00217 0.01682 40 4XX 0.00009 0.00171 -0.00510 -0.00599 -0.00011 41 4YY 0.00005 0.00109 0.00325 0.00634 0.01019 42 4ZZ 0.00003 -0.00287 0.00019 0.00083 -0.00339 43 4XY 0.00000 0.00029 -0.00218 -0.00385 0.00312 44 4XZ 0.00002 -0.00126 0.00145 0.00135 -0.00163 45 4YZ -0.00004 0.00109 0.00195 0.00305 0.00532 46 4 C 1S -0.10186 -0.09271 0.01519 0.12679 -0.01449 47 2S -0.00550 0.17663 -0.02993 -0.24689 0.02807 48 2PX 0.00015 -0.01119 0.10978 0.02206 -0.16967 49 2PY -0.00014 0.05461 -0.01063 -0.02039 0.00572 50 2PZ -0.00001 -0.00629 -0.01062 0.00578 0.03167 51 3S 0.00799 0.11312 -0.02379 -0.19779 0.04087 52 3PX -0.00095 0.00119 0.01982 -0.00003 -0.04194 53 3PY 0.00296 0.00356 -0.00227 0.00034 0.00748 54 3PZ -0.00020 -0.00043 -0.00185 0.00085 0.00809 55 4XX 0.00065 0.00303 0.00194 -0.00255 -0.00213 56 4YY 0.00076 0.00222 -0.00019 -0.00092 0.00025 57 4ZZ 0.00087 -0.00972 0.00191 0.01192 -0.00209 58 4XY 0.00005 -0.00075 0.00968 0.00131 -0.00816 59 4XZ 0.00003 -0.00183 -0.00154 0.00233 0.00231 60 4YZ 0.00001 -0.00156 -0.00077 0.00205 0.00182 61 5 C 1S 0.69476 -0.09472 0.10589 0.07316 -0.07804 62 2S 0.03505 0.18077 -0.20690 -0.14546 0.15889 63 2PX 0.00018 0.05350 0.00091 -0.06342 0.00987 64 2PY 0.00030 0.02014 -0.03760 0.08558 -0.09619 65 2PZ -0.00005 -0.00799 0.00638 -0.00081 0.01615 66 3S -0.01718 0.11809 -0.15157 -0.09249 0.11541 67 3PX -0.00370 0.00463 0.00865 0.01138 -0.02713 68 3PY -0.00300 0.00393 -0.00713 0.02163 -0.03018 69 3PZ 0.00070 -0.00060 0.00036 -0.00231 0.00820 70 4XX -0.00623 0.00269 0.00132 -0.00646 0.00334 71 4YY -0.00607 0.00294 -0.00518 0.00708 -0.00683 72 4ZZ -0.00651 -0.01015 0.01031 0.00654 -0.00636 73 4XY -0.00015 -0.00048 -0.00095 0.00506 0.00048 74 4XZ 0.00001 -0.00140 0.00130 0.00131 -0.00073 75 4YZ -0.00008 -0.00181 0.00267 -0.00033 0.00010 76 6 C 1S -0.69476 -0.09472 0.10589 -0.07316 0.07804 77 2S -0.03505 0.18077 -0.20690 0.14546 -0.15889 78 2PX -0.00018 0.05350 0.00091 0.06342 -0.00987 79 2PY 0.00030 -0.02014 0.03760 0.08558 -0.09619 80 2PZ -0.00005 0.00799 -0.00638 -0.00081 0.01615 81 3S 0.01718 0.11809 -0.15157 0.09249 -0.11541 82 3PX 0.00370 0.00463 0.00865 -0.01138 0.02713 83 3PY -0.00300 -0.00393 0.00713 0.02163 -0.03018 84 3PZ 0.00070 0.00060 -0.00036 -0.00231 0.00820 85 4XX 0.00623 0.00269 0.00132 0.00646 -0.00334 86 4YY 0.00607 0.00294 -0.00518 -0.00708 0.00683 87 4ZZ 0.00651 -0.01015 0.01031 -0.00654 0.00636 88 4XY -0.00015 0.00048 0.00095 0.00506 0.00048 89 4XZ 0.00001 0.00140 -0.00130 0.00131 -0.00073 90 4YZ 0.00008 -0.00181 0.00267 0.00033 -0.00010 91 7 H 1S -0.00006 0.03672 -0.00650 0.07585 -0.00979 92 2S -0.00021 0.00377 -0.00150 0.01736 -0.00454 93 8 H 1S -0.00007 0.04002 0.07234 0.03993 0.09785 94 2S -0.00016 0.00579 0.01531 0.00892 0.03809 95 9 H 1S 0.00009 0.04333 0.06717 -0.03748 -0.09614 96 2S -0.00010 0.00153 0.01503 -0.00566 -0.03500 97 10 H 1S 0.00006 0.03672 -0.00650 -0.07585 0.00979 98 2S 0.00021 0.00377 -0.00150 -0.01736 0.00454 99 11 H 1S -0.00029 0.03726 -0.06327 -0.04174 0.07658 100 2S 0.00046 0.00411 -0.01426 -0.00204 0.02253 101 12 H 1S 0.00029 0.03726 -0.06327 0.04174 -0.07658 102 2S -0.00046 0.00411 -0.01426 0.00204 -0.02253 103 13 H 1S 0.00007 0.04002 0.07234 -0.03993 -0.09785 104 2S 0.00016 0.00579 0.01531 -0.00892 -0.03809 105 14 H 1S -0.00009 0.04333 0.06717 0.03748 0.09614 106 2S 0.00010 0.00153 0.01503 0.00566 0.03500 11 12 13 14 15 O O O O O Eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 1 1 C 1S -0.10330 -0.00586 0.05685 -0.03452 -0.00301 2 2S 0.21140 0.01185 -0.11852 0.07091 0.00600 3 2PX -0.00130 -0.00201 -0.08362 -0.03745 0.27039 4 2PY 0.07478 0.20786 -0.10826 0.03172 0.04617 5 2PZ -0.00629 -0.02125 0.04345 0.07500 0.05639 6 3S 0.17231 0.02909 -0.11521 0.10357 0.02991 7 3PX 0.00831 -0.00589 -0.03555 -0.01074 0.08444 8 3PY 0.04484 0.06814 -0.04814 0.00745 0.00276 9 3PZ -0.00378 -0.00619 0.01987 0.03947 0.02422 10 4XX -0.00763 0.00299 0.01061 -0.00990 -0.00255 11 4YY 0.00451 0.00144 -0.00979 0.00515 0.00417 12 4ZZ -0.00833 0.00009 0.00560 -0.00069 0.00051 13 4XY -0.00053 -0.00132 0.00227 0.00107 -0.00536 14 4XZ 0.00060 0.00044 0.00314 0.00206 0.00206 15 4YZ -0.00167 -0.00065 -0.00039 -0.00511 -0.00234 16 2 C 1S 0.03849 -0.00455 -0.04037 0.02259 0.00007 17 2S -0.07885 0.00989 0.08100 -0.04705 0.00179 18 2PX -0.09859 0.13694 0.06884 -0.10857 -0.18064 19 2PY 0.08225 0.07746 -0.02245 -0.09327 0.15796 20 2PZ -0.00497 0.00949 0.17158 0.22187 0.03407 21 3S -0.07252 0.01267 0.10691 -0.06383 0.00602 22 3PX -0.03952 0.05880 0.02992 -0.04169 -0.07501 23 3PY 0.02275 0.03690 -0.01165 -0.04877 0.07797 24 3PZ -0.00137 -0.00407 0.07109 0.09956 0.00925 25 4XX 0.00663 -0.00193 -0.00417 -0.00477 0.00050 26 4YY -0.00090 0.00248 -0.00679 0.00311 -0.00094 27 4ZZ -0.00283 0.00351 0.00795 0.00463 -0.00034 28 4XY -0.00592 -0.00149 0.00702 -0.01085 -0.00415 29 4XZ 0.00340 -0.00444 -0.00032 0.00537 0.00360 30 4YZ -0.00281 -0.00318 -0.00237 0.00069 -0.00230 31 3 C 1S 0.03849 -0.00455 0.04037 -0.02259 0.00007 32 2S -0.07885 0.00989 -0.08100 0.04705 0.00179 33 2PX -0.09859 0.13694 -0.06884 0.10857 -0.18064 34 2PY -0.08225 -0.07746 -0.02245 -0.09327 -0.15796 35 2PZ 0.00497 -0.00949 0.17158 0.22187 -0.03407 36 3S -0.07252 0.01267 -0.10691 0.06383 0.00602 37 3PX -0.03952 0.05880 -0.02992 0.04169 -0.07501 38 3PY -0.02275 -0.03690 -0.01165 -0.04877 -0.07797 39 3PZ 0.00137 0.00407 0.07109 0.09956 -0.00925 40 4XX 0.00663 -0.00193 0.00417 0.00477 0.00050 41 4YY -0.00090 0.00248 0.00679 -0.00311 -0.00094 42 4ZZ -0.00283 0.00351 -0.00795 -0.00463 -0.00034 43 4XY 0.00592 0.00149 0.00702 -0.01085 0.00415 44 4XZ -0.00340 0.00444 -0.00032 0.00537 -0.00360 45 4YZ -0.00281 -0.00318 0.00237 -0.00069 -0.00230 46 4 C 1S -0.10330 -0.00586 -0.05685 0.03452 -0.00301 47 2S 0.21140 0.01185 0.11852 -0.07091 0.00600 48 2PX -0.00130 -0.00201 0.08362 0.03745 0.27039 49 2PY -0.07478 -0.20786 -0.10826 0.03172 -0.04617 50 2PZ 0.00629 0.02125 0.04345 0.07500 -0.05639 51 3S 0.17231 0.02909 0.11521 -0.10357 0.02991 52 3PX 0.00831 -0.00589 0.03555 0.01074 0.08444 53 3PY -0.04484 -0.06814 -0.04814 0.00745 -0.00276 54 3PZ 0.00378 0.00619 0.01987 0.03947 -0.02422 55 4XX -0.00763 0.00299 -0.01061 0.00990 -0.00255 56 4YY 0.00451 0.00144 0.00979 -0.00515 0.00417 57 4ZZ -0.00833 0.00009 -0.00560 0.00069 0.00051 58 4XY 0.00053 0.00132 0.00227 0.00107 0.00536 59 4XZ -0.00060 -0.00044 0.00314 0.00206 -0.00206 60 4YZ -0.00167 -0.00065 0.00039 0.00511 -0.00234 61 5 C 1S 0.05787 -0.00560 0.06298 -0.02964 0.00779 62 2S -0.11980 0.01183 -0.13234 0.05836 -0.01357 63 2PX 0.13459 -0.19485 0.08085 -0.10985 -0.15816 64 2PY -0.14376 -0.10993 0.06823 -0.02102 0.22252 65 2PZ 0.00803 0.02666 -0.00181 0.07401 -0.02815 66 3S -0.09809 0.01758 -0.11924 0.09696 -0.01674 67 3PX 0.05081 -0.06871 0.05138 -0.02026 -0.06039 68 3PY -0.03556 -0.03500 0.02467 -0.00015 0.08068 69 3PZ 0.00030 0.00776 0.00009 0.03212 -0.01111 70 4XX 0.00362 0.00226 -0.00445 0.00392 -0.00124 71 4YY -0.00408 0.00214 0.00883 -0.00341 0.00362 72 4ZZ 0.00435 0.00015 0.00409 -0.00326 0.00103 73 4XY -0.00691 -0.00126 -0.00955 0.01039 0.00194 74 4XZ 0.00089 -0.00036 0.00405 0.00107 -0.00080 75 4YZ 0.00282 -0.00094 0.00018 0.00044 -0.00071 76 6 C 1S 0.05787 -0.00560 -0.06298 0.02964 0.00779 77 2S -0.11980 0.01183 0.13234 -0.05836 -0.01357 78 2PX 0.13459 -0.19485 -0.08085 0.10985 -0.15816 79 2PY 0.14376 0.10993 0.06823 -0.02102 -0.22252 80 2PZ -0.00803 -0.02666 -0.00181 0.07401 0.02815 81 3S -0.09809 0.01758 0.11924 -0.09696 -0.01674 82 3PX 0.05081 -0.06871 -0.05138 0.02026 -0.06039 83 3PY 0.03556 0.03500 0.02467 -0.00015 -0.08068 84 3PZ -0.00030 -0.00776 0.00009 0.03212 0.01111 85 4XX 0.00362 0.00226 0.00445 -0.00392 -0.00124 86 4YY -0.00408 0.00214 -0.00883 0.00341 0.00362 87 4ZZ 0.00435 0.00015 -0.00409 0.00326 0.00103 88 4XY 0.00691 0.00126 -0.00955 0.01039 -0.00194 89 4XZ -0.00089 0.00036 0.00405 0.00107 0.00080 90 4YZ 0.00282 -0.00094 -0.00018 -0.00044 -0.00071 91 7 H 1S 0.11928 0.11369 -0.11890 0.05185 0.03114 92 2S 0.04877 0.07580 -0.07303 0.03461 0.03179 93 8 H 1S -0.04566 0.07803 0.02110 -0.15468 -0.04755 94 2S -0.01784 0.04716 0.00634 -0.11446 -0.04269 95 9 H 1S -0.03825 0.02189 -0.13415 -0.09716 0.00626 96 2S -0.01749 0.02008 -0.08377 -0.07891 0.00588 97 10 H 1S 0.11928 0.11369 0.11890 -0.05185 0.03114 98 2S 0.04877 0.07580 0.07303 -0.03461 0.03179 99 11 H 1S -0.07126 0.12188 -0.11829 0.10265 0.01300 100 2S -0.02982 0.08106 -0.06759 0.08209 0.01268 101 12 H 1S -0.07126 0.12188 0.11829 -0.10265 0.01300 102 2S -0.02982 0.08106 0.06759 -0.08209 0.01268 103 13 H 1S -0.04566 0.07803 -0.02110 0.15468 -0.04755 104 2S -0.01784 0.04716 -0.00634 0.11446 -0.04269 105 14 H 1S -0.03825 0.02189 0.13415 0.09716 0.00626 106 2S -0.01749 0.02008 0.08377 0.07891 0.00588 16 17 18 19 20 O O O O O Eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 1 1 C 1S 0.01987 -0.00100 0.00534 -0.00439 -0.01084 2 2S -0.04475 0.00047 -0.01265 0.01471 0.03128 3 2PX 0.02489 -0.03508 -0.07969 0.26335 0.04825 4 2PY 0.30378 0.02513 -0.02287 -0.04558 -0.20530 5 2PZ -0.02429 -0.00360 0.10846 0.06829 0.02022 6 3S -0.07639 0.00033 -0.01660 -0.02450 0.00426 7 3PX 0.01953 0.02946 -0.04097 0.10344 0.02266 8 3PY 0.09957 0.00211 -0.00326 0.01750 -0.05308 9 3PZ -0.00538 0.00460 0.06111 0.03169 -0.00132 10 4XX -0.00466 -0.00115 0.00112 0.00269 0.01541 11 4YY 0.01222 0.00232 -0.00668 -0.00356 -0.02108 12 4ZZ 0.00111 -0.00052 0.00434 0.00091 -0.00017 13 4XY -0.00254 0.01203 0.00302 -0.01021 -0.00089 14 4XZ 0.00080 -0.00166 0.00509 0.00233 0.00175 15 4YZ -0.00178 0.00020 -0.00212 -0.00179 0.00259 16 2 C 1S 0.01167 0.02216 0.00566 -0.00691 0.00091 17 2S -0.02360 -0.04774 -0.01615 0.01721 -0.00539 18 2PX 0.09790 0.19125 -0.00144 -0.25750 -0.04304 19 2PY -0.01437 0.21397 0.09312 0.02538 0.26936 20 2PZ 0.07932 0.00569 0.30476 -0.02338 -0.06775 21 3S -0.05444 -0.09418 -0.00743 0.05199 0.01681 22 3PX 0.03984 0.09504 -0.00311 -0.13786 -0.03450 23 3PY 0.01138 0.07829 0.04684 0.00919 0.13070 24 3PZ 0.04421 0.01463 0.14174 -0.01948 -0.02537 25 4XX -0.00840 0.00867 -0.00359 -0.00055 0.01359 26 4YY 0.00665 -0.00362 -0.01299 0.00046 -0.00509 27 4ZZ 0.00362 0.00105 0.02109 -0.00429 -0.00698 28 4XY 0.00326 0.00326 -0.00201 -0.01837 0.00387 29 4XZ -0.00096 -0.00641 0.00256 0.00352 -0.00179 30 4YZ -0.00204 -0.00742 0.00773 0.00196 -0.00880 31 3 C 1S -0.01167 0.02216 0.00566 0.00691 0.00091 32 2S 0.02360 -0.04774 -0.01615 -0.01721 -0.00539 33 2PX -0.09790 0.19125 -0.00144 0.25750 -0.04304 34 2PY -0.01437 -0.21397 -0.09312 0.02538 -0.26936 35 2PZ 0.07932 -0.00569 -0.30476 -0.02338 0.06775 36 3S 0.05444 -0.09418 -0.00743 -0.05199 0.01681 37 3PX -0.03984 0.09504 -0.00311 0.13786 -0.03450 38 3PY 0.01138 -0.07829 -0.04684 0.00919 -0.13070 39 3PZ 0.04421 -0.01463 -0.14174 -0.01948 0.02537 40 4XX 0.00840 0.00867 -0.00359 0.00055 0.01359 41 4YY -0.00665 -0.00362 -0.01299 -0.00046 -0.00509 42 4ZZ -0.00362 0.00105 0.02109 0.00429 -0.00698 43 4XY 0.00326 -0.00326 0.00201 -0.01837 -0.00387 44 4XZ -0.00096 0.00641 -0.00256 0.00352 0.00179 45 4YZ 0.00204 -0.00742 0.00773 -0.00196 -0.00880 46 4 C 1S -0.01987 -0.00100 0.00534 0.00439 -0.01084 47 2S 0.04475 0.00047 -0.01265 -0.01471 0.03128 48 2PX -0.02489 -0.03508 -0.07969 -0.26335 0.04825 49 2PY 0.30378 -0.02513 0.02287 -0.04558 0.20530 50 2PZ -0.02429 0.00360 -0.10846 0.06829 -0.02022 51 3S 0.07639 0.00033 -0.01660 0.02450 0.00426 52 3PX -0.01953 0.02946 -0.04097 -0.10344 0.02266 53 3PY 0.09957 -0.00211 0.00326 0.01750 0.05308 54 3PZ -0.00538 -0.00460 -0.06111 0.03169 0.00132 55 4XX 0.00466 -0.00115 0.00112 -0.00269 0.01541 56 4YY -0.01222 0.00232 -0.00668 0.00356 -0.02108 57 4ZZ -0.00111 -0.00052 0.00434 -0.00091 -0.00017 58 4XY -0.00254 -0.01203 -0.00302 -0.01021 0.00089 59 4XZ 0.00080 0.00166 -0.00509 0.00233 -0.00175 60 4YZ 0.00178 0.00020 -0.00212 0.00179 0.00259 61 5 C 1S -0.01583 -0.02134 -0.00260 -0.00094 0.00472 62 2S 0.03609 0.04901 0.00432 0.01149 -0.01443 63 2PX 0.19696 0.14936 0.03206 0.20339 -0.00789 64 2PY 0.00635 0.20033 -0.07952 -0.02787 -0.21583 65 2PZ -0.03306 -0.04070 -0.03285 -0.00395 0.03639 66 3S 0.03469 0.08747 -0.00047 -0.07618 -0.01265 67 3PX 0.02603 0.05552 0.00824 0.02325 0.01139 68 3PY 0.03564 0.05224 -0.02864 -0.04427 -0.08059 69 3PZ -0.01487 -0.01262 -0.01448 0.00957 0.01079 70 4XX 0.00293 -0.01274 0.00039 -0.00967 0.01357 71 4YY -0.00992 0.00709 -0.00132 0.00265 -0.01140 72 4ZZ -0.00038 -0.00088 0.00031 0.00095 -0.00037 73 4XY -0.01004 -0.00322 -0.00007 -0.01582 0.00470 74 4XZ 0.00112 0.00142 -0.00332 0.00516 -0.00183 75 4YZ 0.00066 -0.00041 0.00359 0.00046 0.00082 76 6 C 1S 0.01583 -0.02134 -0.00260 0.00094 0.00472 77 2S -0.03609 0.04901 0.00432 -0.01149 -0.01443 78 2PX -0.19696 0.14936 0.03206 -0.20339 -0.00789 79 2PY 0.00635 -0.20033 0.07952 -0.02787 0.21583 80 2PZ -0.03306 0.04070 0.03285 -0.00395 -0.03639 81 3S -0.03469 0.08747 -0.00047 0.07618 -0.01265 82 3PX -0.02603 0.05552 0.00824 -0.02325 0.01139 83 3PY 0.03564 -0.05224 0.02864 -0.04427 0.08059 84 3PZ -0.01487 0.01262 0.01448 0.00957 -0.01079 85 4XX -0.00293 -0.01274 0.00039 0.00967 0.01357 86 4YY 0.00992 0.00709 -0.00132 -0.00265 -0.01140 87 4ZZ 0.00038 -0.00088 0.00031 -0.00095 -0.00037 88 4XY -0.01004 0.00322 0.00007 -0.01582 -0.00470 89 4XZ 0.00112 -0.00142 0.00332 0.00516 0.00183 90 4YZ -0.00066 -0.00041 0.00359 -0.00046 0.00082 91 7 H 1S 0.17078 0.01994 -0.03481 -0.03384 -0.15512 92 2S 0.16013 0.02414 -0.03564 -0.04769 -0.18124 93 8 H 1S 0.01058 0.14272 -0.06303 -0.12604 0.09852 94 2S 0.01357 0.13794 -0.05921 -0.12928 0.10670 95 9 H 1S -0.04623 0.00259 0.20314 0.03620 -0.05461 96 2S -0.03851 0.00481 0.18832 0.03262 -0.06332 97 10 H 1S -0.17078 0.01994 -0.03481 0.03384 -0.15512 98 2S -0.16013 0.02414 -0.03564 0.04769 -0.18124 99 11 H 1S -0.09591 -0.12897 0.00519 -0.13263 0.08614 100 2S -0.09628 -0.13122 0.00165 -0.16075 0.10262 101 12 H 1S 0.09591 -0.12897 0.00519 0.13263 0.08614 102 2S 0.09628 -0.13122 0.00165 0.16075 0.10262 103 13 H 1S -0.01058 0.14272 -0.06303 0.12604 0.09852 104 2S -0.01357 0.13794 -0.05921 0.12928 0.10670 105 14 H 1S 0.04623 0.00259 0.20314 -0.03620 -0.05461 106 2S 0.03851 0.00481 0.18832 -0.03262 -0.06332 21 22 23 24 25 O O V V V Eigenvalues -- -0.29944 -0.20554 -0.01711 0.08742 0.09760 1 1 C 1S 0.00873 -0.00286 0.00072 0.00889 0.03802 2 2S -0.01558 0.00778 0.00235 0.00151 -0.08250 3 2PX -0.03541 -0.04200 -0.05937 -0.01423 -0.00233 4 2PY 0.04077 0.03097 0.03696 0.03891 -0.10818 5 2PZ 0.19716 0.31464 0.33848 0.18949 0.08992 6 3S -0.07322 0.01637 -0.01139 -0.14416 -0.42929 7 3PX -0.02619 -0.03077 -0.10143 -0.09477 0.02229 8 3PY 0.04320 0.01675 0.04433 0.02754 -0.30483 9 3PZ 0.12289 0.24988 0.41253 0.30199 0.13431 10 4XX 0.00330 0.00284 -0.00062 0.00101 -0.01255 11 4YY -0.00154 0.00005 0.00078 0.00621 0.01551 12 4ZZ -0.00047 -0.00299 -0.00009 -0.00044 0.00144 13 4XY 0.00079 -0.00212 0.00258 0.00217 0.00055 14 4XZ -0.01262 -0.01182 0.00914 0.02065 0.00175 15 4YZ -0.00612 -0.00326 0.00829 0.00859 0.00058 16 2 C 1S 0.00536 -0.00936 0.01111 -0.04722 0.04713 17 2S -0.01788 0.02404 -0.01683 0.06329 -0.06254 18 2PX 0.04067 0.00452 -0.00474 0.04733 -0.08707 19 2PY 0.03116 -0.05085 0.04591 0.00868 -0.06330 20 2PZ -0.07998 -0.09107 -0.00247 0.04844 0.00689 21 3S 0.00900 0.04469 -0.11492 0.72946 -0.68417 22 3PX -0.02767 0.02291 -0.06206 0.13202 -0.18098 23 3PY 0.00230 -0.02454 0.10231 0.12885 -0.16068 24 3PZ -0.04461 -0.04310 0.02977 0.26714 0.03065 25 4XX 0.00416 0.00562 0.00631 0.00150 0.01201 26 4YY 0.00191 0.00657 0.00606 0.00334 -0.00037 27 4ZZ -0.00661 -0.01357 -0.01031 -0.01552 0.00045 28 4XY 0.00405 -0.00216 0.00054 -0.00328 0.01112 29 4XZ -0.00965 -0.01106 -0.01655 -0.00938 -0.00327 30 4YZ 0.00242 0.00370 0.00736 0.01114 0.00122 31 3 C 1S -0.00536 -0.00936 -0.01111 -0.04722 0.04713 32 2S 0.01788 0.02404 0.01683 0.06329 -0.06254 33 2PX -0.04067 0.00452 0.00474 0.04733 -0.08707 34 2PY 0.03116 0.05085 0.04591 -0.00868 0.06330 35 2PZ -0.07998 0.09107 -0.00247 -0.04844 -0.00689 36 3S -0.00900 0.04469 0.11492 0.72946 -0.68417 37 3PX 0.02767 0.02291 0.06206 0.13202 -0.18098 38 3PY 0.00230 0.02454 0.10231 -0.12885 0.16068 39 3PZ -0.04461 0.04310 0.02977 -0.26714 -0.03065 40 4XX -0.00416 0.00562 -0.00631 0.00150 0.01201 41 4YY -0.00191 0.00657 -0.00606 0.00334 -0.00037 42 4ZZ 0.00661 -0.01357 0.01031 -0.01552 0.00045 43 4XY 0.00405 0.00216 0.00054 0.00328 -0.01112 44 4XZ -0.00965 0.01106 -0.01655 0.00938 0.00327 45 4YZ -0.00242 0.00370 -0.00736 0.01114 0.00122 46 4 C 1S -0.00873 -0.00286 -0.00072 0.00889 0.03802 47 2S 0.01558 0.00778 -0.00235 0.00151 -0.08250 48 2PX 0.03541 -0.04200 0.05937 -0.01423 -0.00233 49 2PY 0.04077 -0.03097 0.03696 -0.03891 0.10818 50 2PZ 0.19716 -0.31464 0.33848 -0.18949 -0.08992 51 3S 0.07322 0.01637 0.01139 -0.14416 -0.42929 52 3PX 0.02619 -0.03077 0.10143 -0.09477 0.02229 53 3PY 0.04320 -0.01675 0.04433 -0.02754 0.30483 54 3PZ 0.12289 -0.24988 0.41253 -0.30199 -0.13431 55 4XX -0.00330 0.00284 0.00062 0.00101 -0.01255 56 4YY 0.00154 0.00005 -0.00078 0.00621 0.01551 57 4ZZ 0.00047 -0.00299 0.00009 -0.00044 0.00144 58 4XY 0.00079 0.00212 0.00258 -0.00217 -0.00055 59 4XZ -0.01262 0.01182 0.00914 -0.02065 -0.00175 60 4YZ 0.00612 -0.00326 -0.00829 0.00859 0.00058 61 5 C 1S 0.00217 0.00074 0.00350 -0.00459 0.03774 62 2S -0.00320 -0.00087 -0.01169 0.01814 -0.07341 63 2PX 0.04047 -0.02007 -0.03668 0.04947 0.11852 64 2PY 0.05021 -0.03603 -0.02858 0.04745 0.06376 65 2PZ 0.31379 -0.24041 -0.23383 0.32348 0.06475 66 3S -0.02725 -0.01068 -0.00042 -0.00213 -0.48943 67 3PX 0.00804 -0.02056 -0.00707 0.07644 0.26290 68 3PY 0.02869 -0.02599 -0.06778 0.06527 0.12326 69 3PZ 0.20415 -0.18688 -0.29371 0.51031 0.07291 70 4XX 0.00165 -0.00230 0.00329 -0.00358 0.00790 71 4YY 0.00122 0.00368 -0.00496 -0.00023 -0.00597 72 4ZZ -0.00255 -0.00162 0.00166 0.00520 0.00216 73 4XY -0.00175 -0.00178 0.00369 0.00351 0.01562 74 4XZ 0.00750 -0.01008 0.01707 -0.01007 -0.00596 75 4YZ 0.00581 0.01574 -0.01929 -0.01206 -0.00142 76 6 C 1S -0.00217 0.00074 -0.00350 -0.00459 0.03774 77 2S 0.00320 -0.00087 0.01169 0.01814 -0.07341 78 2PX -0.04047 -0.02007 0.03668 0.04947 0.11852 79 2PY 0.05021 0.03603 -0.02858 -0.04745 -0.06376 80 2PZ 0.31379 0.24041 -0.23383 -0.32348 -0.06475 81 3S 0.02725 -0.01068 0.00042 -0.00213 -0.48943 82 3PX -0.00804 -0.02056 0.00707 0.07644 0.26290 83 3PY 0.02869 0.02599 -0.06778 -0.06527 -0.12326 84 3PZ 0.20415 0.18688 -0.29371 -0.51031 -0.07291 85 4XX -0.00165 -0.00230 -0.00329 -0.00358 0.00790 86 4YY -0.00122 0.00368 0.00496 -0.00023 -0.00597 87 4ZZ 0.00255 -0.00162 -0.00166 0.00520 0.00216 88 4XY -0.00175 0.00178 0.00369 -0.00351 -0.01562 89 4XZ 0.00750 0.01008 0.01707 0.01007 0.00596 90 4YZ -0.00581 0.01574 0.01929 -0.01206 -0.00142 91 7 H 1S 0.00290 0.00137 -0.00360 0.01597 0.04949 92 2S 0.00215 0.00390 -0.00422 0.05025 0.71620 93 8 H 1S 0.06003 0.03411 0.04610 0.00955 0.04810 94 2S 0.08742 0.02725 0.13476 -0.31459 0.68186 95 9 H 1S 0.06484 -0.09123 0.06805 -0.06431 -0.01497 96 2S 0.05214 -0.14998 0.13977 -0.66819 0.22958 97 10 H 1S -0.00290 0.00137 0.00360 0.01597 0.04949 98 2S -0.00215 0.00390 0.00422 0.05025 0.71620 99 11 H 1S -0.01238 -0.00694 0.01395 0.00963 0.06040 100 2S -0.01633 -0.00891 0.03536 0.03009 0.72503 101 12 H 1S 0.01238 -0.00694 -0.01395 0.00963 0.06040 102 2S 0.01633 -0.00891 -0.03536 0.03009 0.72503 103 13 H 1S -0.06003 0.03411 -0.04610 0.00955 0.04810 104 2S -0.08742 0.02725 -0.13476 -0.31459 0.68186 105 14 H 1S -0.06484 -0.09123 -0.06805 -0.06431 -0.01497 106 2S -0.05214 -0.14998 -0.13977 -0.66819 0.22958 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 0.02905 0.01116 -0.02662 -0.08536 0.01653 2 2S -0.02046 0.01442 0.06132 0.11158 -0.00747 3 2PX 0.01037 0.01613 0.00263 0.08328 -0.06860 4 2PY -0.18650 -0.07406 0.12965 0.08596 -0.05689 5 2PZ -0.00529 -0.12141 -0.01350 0.06144 0.04731 6 3S -0.75052 -0.26046 0.35525 1.42902 -0.39194 7 3PX 0.07735 -0.23582 -0.07921 0.10876 -0.41751 8 3PY -0.38428 -0.13480 0.46983 0.36561 -0.10807 9 3PZ -0.08781 -0.24455 -0.19413 0.13010 0.10045 10 4XX -0.00851 0.00337 0.00294 -0.01269 0.00312 11 4YY 0.00771 0.00805 -0.00234 -0.00032 0.00431 12 4ZZ 0.00398 -0.00198 -0.00264 -0.00229 -0.00247 13 4XY 0.00110 0.00697 -0.00180 0.00720 -0.01309 14 4XZ 0.00154 -0.00589 0.00513 -0.00026 -0.00189 15 4YZ -0.01019 -0.00561 -0.00722 0.00412 0.00262 16 2 C 1S -0.00474 -0.05123 -0.07095 0.04592 -0.08962 17 2S 0.00737 0.03667 0.04445 -0.06472 0.08691 18 2PX -0.09571 0.13881 0.04549 0.12100 0.08669 19 2PY -0.13391 0.08560 -0.01400 -0.04677 0.00439 20 2PZ 0.14567 0.07114 0.20443 -0.05772 -0.10719 21 3S -0.01977 1.08624 1.45415 -0.67039 1.63173 22 3PX -0.40433 0.26526 -0.00222 0.31393 0.32336 23 3PY -0.30471 0.34229 -0.30422 -0.27032 -0.09302 24 3PZ 0.39560 0.14126 0.44975 -0.19350 -0.33555 25 4XX 0.00777 -0.00190 -0.00455 0.01093 0.00213 26 4YY -0.00337 -0.00763 0.00149 -0.00277 -0.01878 27 4ZZ -0.00574 -0.00415 -0.01460 -0.00097 -0.00110 28 4XY 0.00115 0.00020 -0.00030 -0.02016 0.00263 29 4XZ -0.00474 0.00666 -0.00171 -0.00263 0.00147 30 4YZ -0.01036 -0.00062 -0.01042 -0.00171 0.00213 31 3 C 1S 0.00474 -0.05123 0.07095 0.04592 0.08962 32 2S -0.00737 0.03667 -0.04445 -0.06472 -0.08691 33 2PX 0.09571 0.13881 -0.04549 0.12100 -0.08669 34 2PY -0.13391 -0.08560 -0.01400 0.04677 0.00439 35 2PZ 0.14567 -0.07114 0.20443 0.05772 -0.10719 36 3S 0.01977 1.08624 -1.45415 -0.67039 -1.63173 37 3PX 0.40433 0.26526 0.00222 0.31393 -0.32336 38 3PY -0.30471 -0.34229 -0.30422 0.27032 -0.09302 39 3PZ 0.39560 -0.14126 0.44975 0.19350 -0.33555 40 4XX -0.00777 -0.00190 0.00455 0.01093 -0.00213 41 4YY 0.00337 -0.00763 -0.00149 -0.00277 0.01878 42 4ZZ 0.00574 -0.00415 0.01460 -0.00097 0.00110 43 4XY 0.00115 -0.00020 -0.00030 0.02016 0.00263 44 4XZ -0.00474 -0.00666 -0.00171 0.00263 0.00147 45 4YZ 0.01036 -0.00062 0.01042 -0.00171 -0.00213 46 4 C 1S -0.02905 0.01116 0.02662 -0.08536 -0.01653 47 2S 0.02046 0.01442 -0.06132 0.11158 0.00747 48 2PX -0.01037 0.01613 -0.00263 0.08328 0.06860 49 2PY -0.18650 0.07406 0.12965 -0.08596 -0.05689 50 2PZ -0.00529 0.12141 -0.01350 -0.06144 0.04731 51 3S 0.75052 -0.26046 -0.35525 1.42902 0.39194 52 3PX -0.07735 -0.23582 0.07921 0.10876 0.41751 53 3PY -0.38428 0.13480 0.46983 -0.36561 -0.10807 54 3PZ -0.08781 0.24455 -0.19413 -0.13010 0.10045 55 4XX 0.00851 0.00337 -0.00294 -0.01269 -0.00312 56 4YY -0.00771 0.00805 0.00234 -0.00032 -0.00431 57 4ZZ -0.00398 -0.00198 0.00264 -0.00229 0.00247 58 4XY 0.00110 -0.00697 -0.00180 -0.00720 -0.01309 59 4XZ 0.00154 0.00589 0.00513 0.00026 -0.00189 60 4YZ 0.01019 -0.00561 0.00722 0.00412 -0.00262 61 5 C 1S -0.01171 0.03116 -0.00298 0.04191 -0.06285 62 2S 0.00977 -0.01594 0.01443 -0.06650 0.08828 63 2PX -0.07272 0.14521 0.05248 0.08174 -0.10819 64 2PY -0.07063 0.05511 0.05400 0.08962 -0.00141 65 2PZ 0.01759 -0.17649 0.01400 0.05231 0.00682 66 3S 0.23817 -0.75694 -0.18372 -0.77005 1.12648 67 3PX -0.28403 0.27691 0.07607 0.18747 -0.44255 68 3PY 0.00398 0.23808 -0.05585 0.41403 0.00217 69 3PZ 0.04350 -0.35547 0.03163 0.06366 -0.02321 70 4XX -0.00971 0.00694 0.00366 0.00404 0.00166 71 4YY 0.00861 0.00311 -0.00827 -0.00750 -0.00969 72 4ZZ -0.00180 -0.00067 0.00121 0.00474 -0.00164 73 4XY 0.00089 0.00920 -0.00037 -0.00281 0.00318 74 4XZ 0.00392 0.00595 0.00077 -0.00224 0.00160 75 4YZ 0.00303 0.00410 0.00409 0.00031 -0.00222 76 6 C 1S 0.01171 0.03116 0.00298 0.04191 0.06285 77 2S -0.00977 -0.01594 -0.01443 -0.06650 -0.08828 78 2PX 0.07272 0.14521 -0.05248 0.08174 0.10819 79 2PY -0.07063 -0.05511 0.05400 -0.08962 -0.00141 80 2PZ 0.01759 0.17649 0.01400 -0.05231 0.00682 81 3S -0.23817 -0.75694 0.18372 -0.77005 -1.12648 82 3PX 0.28403 0.27691 -0.07607 0.18747 0.44255 83 3PY 0.00398 -0.23808 -0.05585 -0.41403 0.00217 84 3PZ 0.04350 0.35547 0.03163 -0.06366 -0.02321 85 4XX 0.00971 0.00694 -0.00366 0.00404 -0.00166 86 4YY -0.00861 0.00311 0.00827 -0.00750 0.00969 87 4ZZ 0.00180 -0.00067 -0.00121 0.00474 0.00164 88 4XY 0.00089 -0.00920 -0.00037 0.00281 0.00318 89 4XZ 0.00392 -0.00595 0.00077 0.00224 0.00160 90 4YZ -0.00303 0.00410 -0.00409 0.00031 0.00222 91 7 H 1S 0.04364 0.02578 -0.00726 -0.02930 0.02753 92 2S 0.88413 0.28628 -0.73772 -1.00914 0.36600 93 8 H 1S 0.05160 -0.02612 0.02091 -0.03198 -0.01935 94 2S 0.85117 -0.79449 -0.08544 -0.09237 -1.02039 95 9 H 1S 0.03868 0.01547 0.06630 -0.00501 -0.00487 96 2S 0.53909 -0.54937 1.24003 0.41886 0.17314 97 10 H 1S -0.04364 0.02578 0.00726 -0.02930 -0.02753 98 2S -0.88413 0.28628 0.73772 -1.00914 -0.36600 99 11 H 1S -0.02251 0.02874 0.00460 0.02824 -0.01236 100 2S -0.45572 0.86244 0.18337 0.78311 -0.89129 101 12 H 1S 0.02251 0.02874 -0.00460 0.02824 0.01236 102 2S 0.45572 0.86245 -0.18337 0.78311 0.89129 103 13 H 1S -0.05160 -0.02612 -0.02091 -0.03198 0.01935 104 2S -0.85117 -0.79449 0.08544 -0.09237 1.02039 105 14 H 1S -0.03868 0.01547 -0.06630 -0.00501 0.00487 106 2S -0.53909 -0.54937 -1.24003 0.41886 -0.17314 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 0.05461 0.04004 0.01797 -0.05593 0.04081 2 2S -0.11192 -0.07511 -0.02334 0.07097 -0.05401 3 2PX 0.01452 -0.00974 -0.06040 0.11643 -0.20926 4 2PY -0.09408 -0.02449 0.05634 -0.03523 0.23899 5 2PZ 0.02941 0.06388 -0.00832 0.07238 -0.03541 6 3S -0.30971 -0.80646 -0.16187 1.37870 -0.71798 7 3PX 0.13606 -0.12646 -0.58844 0.34611 -0.95098 8 3PY -0.81212 -0.07386 0.18847 -0.07919 1.12348 9 3PZ 0.10867 0.28904 -0.00051 0.22719 -0.26714 10 4XX 0.01296 0.00516 0.00203 -0.02537 -0.00078 11 4YY 0.00523 -0.00988 -0.00003 0.02551 0.00518 12 4ZZ -0.00399 0.00047 0.00041 -0.00246 -0.00091 13 4XY 0.00582 0.00503 -0.02242 0.00703 -0.01104 14 4XZ 0.00038 -0.00406 -0.00129 -0.01337 -0.00026 15 4YZ 0.00380 0.01061 -0.00953 0.00111 -0.00122 16 2 C 1S -0.03959 -0.00835 -0.07146 -0.00016 -0.04598 17 2S 0.09101 0.00509 0.06458 -0.00935 0.03201 18 2PX 0.04468 0.08191 -0.15530 0.18240 -0.16259 19 2PY 0.05689 0.08394 -0.19396 -0.25721 0.03193 20 2PZ -0.00565 -0.28419 -0.14533 -0.06775 -0.03230 21 3S 0.21996 0.15292 1.32554 0.17703 1.07327 22 3PX 0.49744 0.09802 -0.83560 0.78814 -1.00055 23 3PY 0.31032 0.46296 -0.99703 -1.06796 0.38745 24 3PZ 0.10423 -1.15356 -0.55968 -0.24206 -0.24997 25 4XX -0.00686 -0.00881 0.00224 0.01984 -0.02050 26 4YY -0.00507 0.00935 -0.02290 -0.01338 0.00702 27 4ZZ 0.00190 -0.00168 0.00949 -0.00454 0.00584 28 4XY 0.00404 -0.00087 -0.00240 0.00223 0.02544 29 4XZ 0.00176 -0.00676 -0.01517 0.00688 -0.00571 30 4YZ 0.00081 -0.00767 -0.00709 -0.01199 -0.00210 31 3 C 1S 0.03959 -0.00835 0.07146 0.00016 -0.04598 32 2S -0.09101 0.00509 -0.06458 0.00935 0.03201 33 2PX -0.04468 0.08191 0.15530 -0.18240 -0.16259 34 2PY 0.05689 -0.08394 -0.19396 -0.25721 -0.03193 35 2PZ -0.00565 0.28419 -0.14533 -0.06775 0.03230 36 3S -0.21996 0.15292 -1.32554 -0.17703 1.07327 37 3PX -0.49744 0.09802 0.83560 -0.78814 -1.00055 38 3PY 0.31032 -0.46296 -0.99703 -1.06796 -0.38745 39 3PZ 0.10423 1.15356 -0.55968 -0.24206 0.24997 40 4XX 0.00686 -0.00881 -0.00224 -0.01984 -0.02050 41 4YY 0.00507 0.00935 0.02290 0.01338 0.00702 42 4ZZ -0.00190 -0.00168 -0.00949 0.00454 0.00584 43 4XY 0.00404 0.00087 -0.00240 0.00223 -0.02544 44 4XZ 0.00176 0.00676 -0.01517 0.00688 0.00571 45 4YZ -0.00081 -0.00767 0.00709 0.01199 -0.00210 46 4 C 1S -0.05461 0.04004 -0.01797 0.05593 0.04081 47 2S 0.11192 -0.07511 0.02334 -0.07097 -0.05401 48 2PX -0.01452 -0.00974 0.06040 -0.11643 -0.20926 49 2PY -0.09408 0.02449 0.05634 -0.03523 -0.23899 50 2PZ 0.02941 -0.06388 -0.00832 0.07238 0.03541 51 3S 0.30971 -0.80646 0.16187 -1.37870 -0.71798 52 3PX -0.13606 -0.12646 0.58844 -0.34611 -0.95098 53 3PY -0.81212 0.07386 0.18847 -0.07919 -1.12348 54 3PZ 0.10867 -0.28904 -0.00051 0.22719 0.26714 55 4XX -0.01296 0.00516 -0.00203 0.02537 -0.00078 56 4YY -0.00523 -0.00988 0.00003 -0.02551 0.00518 57 4ZZ 0.00399 0.00047 -0.00041 0.00246 -0.00091 58 4XY 0.00582 -0.00503 -0.02242 0.00703 0.01104 59 4XZ 0.00038 0.00406 -0.00129 -0.01337 0.00026 60 4YZ -0.00380 0.01061 0.00953 -0.00111 -0.00122 61 5 C 1S 0.07848 -0.01668 -0.01583 0.03631 0.00960 62 2S -0.16558 0.01673 0.01247 -0.04267 -0.00389 63 2PX 0.09008 0.04973 0.13875 0.03853 0.06921 64 2PY -0.01147 -0.00227 0.09081 -0.21832 0.10717 65 2PZ 0.00664 0.06380 -0.07777 0.01183 -0.01338 66 3S -0.63391 0.22161 0.37175 -0.81200 -0.46579 67 3PX 0.85168 0.17057 0.61159 0.27416 0.45277 68 3PY 0.34420 -0.09548 0.33661 -0.97482 0.38225 69 3PZ -0.10470 0.16493 -0.12155 0.06719 -0.10813 70 4XX -0.00012 -0.00980 0.00720 -0.01922 -0.01945 71 4YY 0.01907 0.00161 -0.01299 0.02444 0.01888 72 4ZZ -0.00281 0.00047 0.00013 -0.00061 0.00121 73 4XY -0.00838 0.00556 -0.00451 -0.00302 -0.00835 74 4XZ -0.00268 -0.00314 0.00670 0.00719 0.00237 75 4YZ -0.00405 -0.00085 0.00064 -0.00997 -0.00206 76 6 C 1S -0.07848 -0.01668 0.01583 -0.03631 0.00960 77 2S 0.16558 0.01673 -0.01247 0.04267 -0.00389 78 2PX -0.09008 0.04973 -0.13875 -0.03853 0.06921 79 2PY -0.01147 0.00227 0.09081 -0.21832 -0.10717 80 2PZ 0.00664 -0.06380 -0.07777 0.01183 0.01338 81 3S 0.63391 0.22161 -0.37175 0.81200 -0.46579 82 3PX -0.85168 0.17057 -0.61159 -0.27416 0.45277 83 3PY 0.34420 0.09548 0.33661 -0.97482 -0.38225 84 3PZ -0.10470 -0.16493 -0.12155 0.06719 0.10813 85 4XX 0.00012 -0.00980 -0.00720 0.01922 -0.01945 86 4YY -0.01907 0.00161 0.01299 -0.02444 0.01888 87 4ZZ 0.00281 0.00047 -0.00013 0.00061 0.00121 88 4XY -0.00838 -0.00556 -0.00451 -0.00302 0.00835 89 4XZ -0.00268 0.00314 0.00670 0.00719 -0.00237 90 4YZ 0.00405 -0.00085 -0.00064 0.00997 -0.00206 91 7 H 1S 0.05150 -0.01567 0.02879 0.08735 0.00169 92 2S 1.07383 0.43770 -0.07502 -0.19987 -0.96445 93 8 H 1S -0.04005 -0.01562 0.04847 0.04856 0.08998 94 2S -0.66773 -1.01639 0.47838 -0.12333 0.32042 95 9 H 1S 0.00845 0.02000 -0.05339 0.00887 0.02479 96 2S 0.35130 1.17577 -0.40636 -0.14486 0.07041 97 10 H 1S -0.05150 -0.01567 -0.02879 -0.08735 0.00169 98 2S -1.07383 0.43770 0.07502 0.19987 -0.96445 99 11 H 1S 0.04156 0.00005 0.02204 -0.04770 -0.05745 100 2S 1.25003 0.01475 0.73837 -0.05722 0.65660 101 12 H 1S -0.04156 0.00005 -0.02204 0.04770 -0.05745 102 2S -1.25003 0.01475 -0.73837 0.05722 0.65660 103 13 H 1S 0.04005 -0.01562 -0.04847 -0.04856 0.08998 104 2S 0.66773 -1.01639 -0.47838 0.12333 0.32042 105 14 H 1S -0.00845 0.02000 0.05339 -0.00887 0.02479 106 2S -0.35130 1.17577 0.40636 0.14486 0.07041 36 37 38 39 40 V V V V V Eigenvalues -- 0.34213 0.40890 0.48237 0.48784 0.53098 1 1 C 1S 0.05036 -0.06186 -0.05353 0.00623 0.00706 2 2S -0.04832 0.02098 -0.06254 0.09438 -0.09926 3 2PX 0.20373 0.18431 -0.11464 -0.32599 -0.11528 4 2PY 0.14059 -0.11206 -0.01802 -0.05202 0.10721 5 2PZ 0.00287 0.08922 -0.00143 -0.05688 0.40614 6 3S -1.76238 1.99044 3.06006 -0.09064 -0.19889 7 3PX 1.57694 0.62381 -2.59297 0.66290 0.56695 8 3PY 1.06197 -1.82777 -1.52661 0.16033 0.04565 9 3PZ -0.03733 0.32699 -0.23592 0.06200 -0.17211 10 4XX -0.00151 0.02103 -0.01960 0.01368 -0.00276 11 4YY 0.00154 -0.00542 0.01266 -0.00474 -0.01651 12 4ZZ 0.00284 -0.00508 0.00083 -0.00226 -0.00781 13 4XY 0.01830 -0.02494 -0.02112 0.04893 -0.00421 14 4XZ -0.00643 0.00127 0.00366 -0.00200 -0.03293 15 4YZ -0.00033 0.00771 -0.00127 0.00878 0.00328 16 2 C 1S 0.00681 0.05304 0.02413 -0.00139 -0.00962 17 2S -0.01037 0.05322 -0.00712 0.04077 0.05107 18 2PX 0.03620 -0.02845 -0.13174 0.07897 -0.05339 19 2PY -0.09850 -0.09114 0.12526 -0.30447 -0.20454 20 2PZ 0.05291 -0.01344 0.11789 -0.01877 0.10603 21 3S -0.36863 -1.90684 -0.52610 -0.15786 -0.23309 22 3PX -0.12180 1.72416 0.10526 -0.14001 0.17987 23 3PY -0.35063 0.00110 1.44135 0.29911 -0.04647 24 3PZ 0.27745 0.43548 0.21273 0.01180 -0.24973 25 4XX -0.01641 0.02285 0.00662 -0.05034 -0.02792 26 4YY 0.01463 -0.00032 -0.02150 0.05031 -0.03228 27 4ZZ 0.00191 -0.01475 0.01283 0.00625 0.04969 28 4XY -0.01614 -0.00950 -0.00030 0.00888 -0.01485 29 4XZ 0.00374 0.02517 0.00535 -0.00064 0.01588 30 4YZ 0.00219 -0.00670 0.03727 0.02099 0.01774 31 3 C 1S 0.00681 -0.05304 -0.02413 -0.00139 0.00962 32 2S -0.01037 -0.05322 0.00712 0.04077 -0.05107 33 2PX 0.03620 0.02845 0.13174 0.07897 0.05339 34 2PY 0.09850 -0.09114 0.12526 0.30447 -0.20454 35 2PZ -0.05291 -0.01344 0.11789 0.01877 0.10603 36 3S -0.36863 1.90684 0.52610 -0.15786 0.23309 37 3PX -0.12180 -1.72416 -0.10526 -0.14001 -0.17987 38 3PY 0.35063 0.00110 1.44135 -0.29911 -0.04647 39 3PZ -0.27745 0.43548 0.21273 -0.01180 -0.24973 40 4XX -0.01641 -0.02285 -0.00662 -0.05034 0.02792 41 4YY 0.01463 0.00032 0.02150 0.05031 0.03228 42 4ZZ 0.00191 0.01475 -0.01283 0.00625 -0.04969 43 4XY 0.01614 -0.00950 -0.00030 -0.00888 -0.01485 44 4XZ -0.00374 0.02517 0.00535 0.00064 0.01588 45 4YZ 0.00219 0.00670 -0.03727 0.02099 -0.01774 46 4 C 1S 0.05036 0.06186 0.05353 0.00623 -0.00706 47 2S -0.04832 -0.02098 0.06254 0.09438 0.09926 48 2PX 0.20373 -0.18431 0.11464 -0.32599 0.11528 49 2PY -0.14059 -0.11206 -0.01802 0.05202 0.10721 50 2PZ -0.00287 0.08922 -0.00143 0.05688 0.40614 51 3S -1.76238 -1.99044 -3.06006 -0.09064 0.19889 52 3PX 1.57694 -0.62381 2.59297 0.66290 -0.56695 53 3PY -1.06197 -1.82777 -1.52661 -0.16033 0.04565 54 3PZ 0.03733 0.32699 -0.23592 -0.06200 -0.17211 55 4XX -0.00151 -0.02103 0.01960 0.01368 0.00276 56 4YY 0.00154 0.00542 -0.01266 -0.00474 0.01651 57 4ZZ 0.00284 0.00508 -0.00083 -0.00226 0.00781 58 4XY -0.01830 -0.02494 -0.02112 -0.04893 -0.00421 59 4XZ 0.00643 0.00127 0.00366 0.00200 -0.03293 60 4YZ -0.00033 -0.00771 0.00127 0.00878 -0.00328 61 5 C 1S -0.05775 -0.08868 -0.03997 -0.00239 0.00544 62 2S 0.04639 0.07349 0.01178 0.11793 0.01839 63 2PX 0.11837 0.10944 0.19811 0.23132 0.00649 64 2PY -0.02273 0.21155 -0.23365 -0.25315 0.11741 65 2PZ -0.04701 -0.00817 0.13439 0.04052 0.40910 66 3S 2.28764 2.90968 2.43424 0.07284 -0.35171 67 3PX 1.33353 1.26458 2.64032 -0.23426 -0.39937 68 3PY -0.90488 2.25490 -1.68327 0.35324 0.20307 69 3PZ -0.14833 -0.44391 -0.01566 -0.01969 -0.33833 70 4XX -0.01223 0.01335 -0.00173 0.03240 0.01280 71 4YY 0.01367 -0.00913 0.02363 -0.02349 -0.00961 72 4ZZ -0.00236 0.00036 -0.00767 0.00167 -0.00290 73 4XY 0.03756 -0.01171 -0.00674 -0.03434 0.00733 74 4XZ -0.00649 -0.00290 -0.00329 0.00238 0.01889 75 4YZ -0.00158 -0.00226 -0.00383 0.00443 -0.00570 76 6 C 1S -0.05775 0.08868 0.03997 -0.00239 -0.00544 77 2S 0.04639 -0.07349 -0.01178 0.11793 -0.01839 78 2PX 0.11837 -0.10944 -0.19811 0.23132 -0.00649 79 2PY 0.02273 0.21155 -0.23365 0.25315 0.11741 80 2PZ 0.04701 -0.00817 0.13439 -0.04052 0.40910 81 3S 2.28764 -2.90968 -2.43424 0.07284 0.35171 82 3PX 1.33353 -1.26458 -2.64032 -0.23426 0.39937 83 3PY 0.90488 2.25490 -1.68327 -0.35324 0.20307 84 3PZ 0.14833 -0.44391 -0.01566 0.01969 -0.33833 85 4XX -0.01223 -0.01335 0.00173 0.03240 -0.01280 86 4YY 0.01367 0.00913 -0.02363 -0.02349 0.00961 87 4ZZ -0.00236 -0.00036 0.00767 0.00167 0.00290 88 4XY -0.03756 -0.01171 -0.00674 0.03434 0.00733 89 4XZ 0.00649 -0.00290 -0.00329 -0.00238 0.01889 90 4YZ -0.00158 0.00226 0.00383 0.00443 0.00570 91 7 H 1S -0.02197 -0.10365 0.05070 -0.01923 -0.02889 92 2S -0.53548 0.79212 0.37601 -0.01638 -0.03226 93 8 H 1S -0.07699 -0.02242 -0.02327 -0.07447 -0.16686 94 2S 0.30123 -0.14701 -0.10210 0.08451 0.06074 95 9 H 1S 0.00044 0.09946 -0.05111 0.01342 -0.24430 96 2S -0.18032 0.09675 0.13644 -0.00318 -0.02237 97 10 H 1S -0.02197 0.10365 -0.05070 -0.01923 0.02889 98 2S -0.53548 -0.79212 -0.37601 -0.01638 0.03226 99 11 H 1S 0.10815 -0.02614 -0.03137 -0.02497 0.01762 100 2S 0.22631 0.95186 0.54060 0.04940 -0.10115 101 12 H 1S 0.10815 0.02614 0.03137 -0.02497 -0.01762 102 2S 0.22631 -0.95186 -0.54060 0.04940 0.10115 103 13 H 1S -0.07699 0.02242 0.02327 -0.07447 0.16686 104 2S 0.30123 0.14701 0.10210 0.08451 -0.06074 105 14 H 1S 0.00044 -0.09946 0.05111 0.01342 0.24430 106 2S -0.18032 -0.09675 -0.13644 -0.00318 0.02237 41 42 43 44 45 V V V V V Eigenvalues -- 0.55217 0.58234 0.58619 0.60159 0.60877 1 1 C 1S 0.00576 -0.03803 -0.01056 -0.04843 0.02195 2 2S 0.19223 -0.13151 -0.25512 -0.07448 0.06840 3 2PX 0.04022 0.20514 0.37672 -0.16537 0.03591 4 2PY -0.13646 -0.08788 0.04304 -0.10067 0.09179 5 2PZ 0.01345 -0.31885 0.11850 -0.12132 -0.54988 6 3S -0.07029 0.18507 -0.66836 0.59740 0.02329 7 3PX -0.05281 -0.57111 -0.24513 -0.10709 0.05425 8 3PY 0.04053 -0.06900 0.36179 -0.32562 -0.32767 9 3PZ 0.00284 0.19126 -0.14499 0.20683 0.61900 10 4XX 0.08638 -0.05091 -0.05687 -0.06719 0.03113 11 4YY -0.03641 -0.04895 -0.05142 -0.04576 0.05681 12 4ZZ -0.00344 0.03537 0.02924 0.03189 -0.03661 13 4XY -0.02033 0.00290 0.01471 0.01338 -0.00797 14 4XZ 0.02006 -0.00191 -0.00990 -0.01495 0.02159 15 4YZ 0.00099 0.02302 0.01028 0.03377 0.01920 16 2 C 1S -0.00763 0.01439 0.01241 0.00050 -0.00363 17 2S 0.16961 -0.08446 -0.14901 -0.04730 0.06753 18 2PX -0.39868 0.16180 0.20373 0.37521 -0.20384 19 2PY -0.00071 -0.38526 -0.00910 -0.28979 0.10708 20 2PZ -0.08080 -0.10956 0.12465 0.25643 -0.09007 21 3S -0.11646 0.53625 0.52189 -0.35643 -0.25358 22 3PX 0.44843 -0.12770 -0.46870 -0.40607 0.31257 23 3PY 0.01033 0.61721 -0.08050 0.54838 -0.15657 24 3PZ 0.02096 0.29958 -0.23924 -0.34563 0.00961 25 4XX -0.01098 0.01352 0.00335 -0.02191 0.00315 26 4YY 0.03055 0.04413 0.00647 -0.04378 -0.00935 27 4ZZ 0.00566 -0.03531 -0.00726 0.04760 0.00037 28 4XY -0.05805 -0.00835 -0.01924 0.00169 0.02786 29 4XZ 0.02759 0.01305 0.00188 0.00295 0.01228 30 4YZ 0.01220 0.03544 -0.00145 0.01367 -0.00201 31 3 C 1S -0.00763 0.01439 -0.01241 -0.00050 -0.00363 32 2S 0.16961 -0.08446 0.14901 0.04730 0.06753 33 2PX -0.39868 0.16180 -0.20373 -0.37521 -0.20384 34 2PY 0.00071 0.38526 -0.00910 -0.28979 -0.10708 35 2PZ 0.08080 0.10956 0.12465 0.25643 0.09007 36 3S -0.11646 0.53625 -0.52189 0.35643 -0.25358 37 3PX 0.44843 -0.12770 0.46870 0.40607 0.31257 38 3PY -0.01033 -0.61721 -0.08050 0.54838 0.15657 39 3PZ -0.02096 -0.29958 -0.23924 -0.34563 -0.00961 40 4XX -0.01098 0.01352 -0.00335 0.02191 0.00315 41 4YY 0.03055 0.04413 -0.00647 0.04378 -0.00935 42 4ZZ 0.00566 -0.03531 0.00726 -0.04760 0.00037 43 4XY 0.05805 0.00835 -0.01924 0.00169 -0.02786 44 4XZ -0.02759 -0.01305 0.00188 0.00295 -0.01228 45 4YZ 0.01220 0.03544 0.00145 -0.01367 -0.00201 46 4 C 1S 0.00576 -0.03803 0.01056 0.04843 0.02195 47 2S 0.19223 -0.13151 0.25512 0.07448 0.06840 48 2PX 0.04022 0.20514 -0.37672 0.16537 0.03591 49 2PY 0.13646 0.08788 0.04304 -0.10067 -0.09179 50 2PZ -0.01345 0.31885 0.11850 -0.12132 0.54988 51 3S -0.07029 0.18507 0.66836 -0.59740 0.02329 52 3PX -0.05281 -0.57111 0.24513 0.10709 0.05425 53 3PY -0.04053 0.06900 0.36179 -0.32562 0.32767 54 3PZ -0.00284 -0.19126 -0.14499 0.20683 -0.61900 55 4XX 0.08638 -0.05091 0.05687 0.06719 0.03113 56 4YY -0.03641 -0.04895 0.05142 0.04576 0.05681 57 4ZZ -0.00344 0.03537 -0.02924 -0.03189 -0.03661 58 4XY 0.02033 -0.00290 0.01471 0.01338 0.00797 59 4XZ -0.02006 0.00191 -0.00990 -0.01495 -0.02159 60 4YZ 0.00099 0.02302 -0.01028 -0.03377 0.01920 61 5 C 1S -0.00512 0.00052 0.05818 -0.05119 -0.00465 62 2S 0.27990 -0.29907 0.07177 0.16378 0.15557 63 2PX 0.16037 -0.13421 0.08392 0.08127 0.08590 64 2PY 0.18856 0.10678 -0.41779 0.09066 -0.04331 65 2PZ -0.00074 0.03768 -0.01523 -0.29008 0.30445 66 3S -0.24500 0.02528 -0.21858 0.48153 -0.24232 67 3PX -0.12057 -0.03254 -0.78490 0.60110 -0.04582 68 3PY -0.20029 -0.07696 0.87402 -0.05485 0.01996 69 3PZ 0.02579 -0.02269 -0.00450 0.17250 -0.35376 70 4XX -0.02996 -0.04348 0.04208 -0.02267 0.01844 71 4YY 0.06544 -0.02517 0.07644 -0.02364 0.00742 72 4ZZ 0.00681 0.00993 -0.04617 0.03154 -0.00727 73 4XY -0.04599 -0.01897 -0.00837 0.00829 0.03871 74 4XZ 0.00791 0.02867 -0.01023 -0.00465 0.03019 75 4YZ -0.01106 -0.00195 -0.02137 -0.00947 -0.01328 76 6 C 1S -0.00512 0.00052 -0.05818 0.05119 -0.00465 77 2S 0.27990 -0.29907 -0.07177 -0.16378 0.15557 78 2PX 0.16037 -0.13421 -0.08392 -0.08127 0.08590 79 2PY -0.18856 -0.10678 -0.41779 0.09066 0.04331 80 2PZ 0.00074 -0.03768 -0.01523 -0.29008 -0.30445 81 3S -0.24500 0.02528 0.21858 -0.48153 -0.24232 82 3PX -0.12057 -0.03254 0.78490 -0.60110 -0.04582 83 3PY 0.20029 0.07696 0.87402 -0.05485 -0.01996 84 3PZ -0.02579 0.02269 -0.00450 0.17250 0.35376 85 4XX -0.02996 -0.04348 -0.04208 0.02267 0.01844 86 4YY 0.06544 -0.02517 -0.07644 0.02364 0.00742 87 4ZZ 0.00681 0.00993 0.04617 -0.03154 -0.00727 88 4XY 0.04599 0.01897 -0.00837 0.00829 -0.03871 89 4XZ -0.00791 -0.02867 -0.01023 -0.00465 -0.03019 90 4YZ -0.01106 -0.00195 0.02137 0.00947 -0.01328 91 7 H 1S -0.17870 -0.25458 -0.17772 -0.14981 0.22148 92 2S 0.20098 0.09466 -0.14841 0.20275 0.09738 93 8 H 1S -0.26438 -0.01796 0.01153 -0.12070 0.05752 94 2S 0.09022 0.00771 0.06643 -0.04102 -0.06666 95 9 H 1S 0.01211 -0.14630 -0.03582 -0.18151 0.02156 96 2S 0.01471 -0.10458 -0.11484 0.01274 -0.02215 97 10 H 1S -0.17870 -0.25458 0.17772 0.14981 0.22148 98 2S 0.20098 0.09466 0.14841 -0.20275 0.09738 99 11 H 1S -0.19807 -0.16026 0.25096 -0.13037 0.13595 100 2S 0.19408 -0.01117 -0.15483 0.30549 -0.01709 101 12 H 1S -0.19807 -0.16026 -0.25096 0.13037 0.13595 102 2S 0.19408 -0.01117 0.15483 -0.30549 -0.01709 103 13 H 1S -0.26438 -0.01796 -0.01153 0.12070 0.05752 104 2S 0.09022 0.00771 -0.06643 0.04102 -0.06666 105 14 H 1S 0.01211 -0.14630 0.03582 0.18151 0.02156 106 2S 0.01471 -0.10458 0.11484 -0.01274 -0.02215 46 47 48 49 50 V V V V V Eigenvalues -- 0.63739 0.64308 0.64833 0.66196 0.72455 1 1 C 1S 0.04223 0.02092 0.00729 -0.00702 0.02024 2 2S -0.35330 -0.23917 0.05056 -0.04330 0.03429 3 2PX 0.16186 -0.07925 -0.02092 0.07542 0.26651 4 2PY 0.20544 0.21092 0.18052 -0.06290 0.07449 5 2PZ 0.01521 -0.12676 -0.01730 -0.50420 -0.28883 6 3S 0.43378 0.66003 0.30514 -0.30381 0.36627 7 3PX 0.19283 0.20914 -0.11544 -0.11829 0.29755 8 3PY -0.08960 -0.57130 -0.75243 0.24459 -0.52013 9 3PZ -0.01807 0.21584 -0.05531 0.71960 0.87965 10 4XX 0.05392 0.00565 0.01786 -0.01876 0.05260 11 4YY -0.01918 0.02735 0.04207 -0.01345 0.04266 12 4ZZ -0.02734 -0.03047 -0.02074 0.00908 -0.04516 13 4XY 0.02289 -0.04342 -0.00903 -0.00108 0.01770 14 4XZ 0.01003 0.00806 0.00480 -0.02012 -0.01082 15 4YZ -0.00506 0.02714 -0.03139 0.00599 0.03439 16 2 C 1S -0.00925 -0.03215 0.00435 -0.01172 0.02634 17 2S 0.06733 0.34624 0.03345 0.07773 -0.10861 18 2PX -0.15695 -0.42831 -0.20850 0.10806 -0.19241 19 2PY 0.17627 -0.45962 -0.11593 -0.23975 0.24567 20 2PZ -0.03531 -0.09269 -0.42529 -0.02073 0.36307 21 3S -0.25288 -1.25899 0.21974 -0.17252 0.18280 22 3PX 0.33983 1.32055 0.51971 -0.27734 1.00744 23 3PY -0.29059 1.17335 0.29344 0.41024 -0.95725 24 3PZ 0.22677 0.36746 1.00284 -0.01349 -0.89443 25 4XX -0.00313 0.00842 0.02241 0.01518 -0.03974 26 4YY 0.00800 -0.05186 0.03999 -0.00854 0.00836 27 4ZZ -0.00066 0.03593 -0.04793 -0.00611 0.04704 28 4XY 0.00458 0.00479 0.04244 0.01059 -0.02158 29 4XZ -0.00269 0.02227 0.01227 -0.00647 0.04499 30 4YZ -0.00472 -0.00600 0.03996 -0.02676 0.04416 31 3 C 1S -0.00925 0.03215 0.00435 0.01172 -0.02634 32 2S 0.06733 -0.34624 0.03345 -0.07773 0.10861 33 2PX -0.15695 0.42831 -0.20850 -0.10806 0.19241 34 2PY -0.17627 -0.45962 0.11593 -0.23975 0.24567 35 2PZ 0.03531 -0.09269 0.42529 -0.02073 0.36307 36 3S -0.25288 1.25899 0.21974 0.17252 -0.18280 37 3PX 0.33983 -1.32055 0.51971 0.27734 -1.00744 38 3PY 0.29059 1.17335 -0.29344 0.41024 -0.95725 39 3PZ -0.22677 0.36746 -1.00284 -0.01349 -0.89443 40 4XX -0.00313 -0.00842 0.02241 -0.01518 0.03974 41 4YY 0.00800 0.05186 0.03999 0.00854 -0.00836 42 4ZZ -0.00066 -0.03593 -0.04793 0.00611 -0.04704 43 4XY -0.00458 0.00479 -0.04244 0.01059 -0.02158 44 4XZ 0.00269 0.02227 -0.01227 -0.00647 0.04499 45 4YZ -0.00472 0.00600 0.03996 0.02676 -0.04416 46 4 C 1S 0.04223 -0.02092 0.00729 0.00702 -0.02024 47 2S -0.35330 0.23917 0.05056 0.04330 -0.03429 48 2PX 0.16186 0.07925 -0.02092 -0.07542 -0.26651 49 2PY -0.20544 0.21092 -0.18052 -0.06290 0.07449 50 2PZ -0.01521 -0.12676 0.01730 -0.50420 -0.28883 51 3S 0.43378 -0.66003 0.30514 0.30381 -0.36627 52 3PX 0.19283 -0.20914 -0.11544 0.11829 -0.29755 53 3PY 0.08960 -0.57130 0.75243 0.24459 -0.52013 54 3PZ 0.01807 0.21584 0.05531 0.71960 0.87965 55 4XX 0.05392 -0.00565 0.01786 0.01876 -0.05260 56 4YY -0.01918 -0.02735 0.04207 0.01345 -0.04266 57 4ZZ -0.02734 0.03047 -0.02074 -0.00908 0.04516 58 4XY -0.02289 -0.04342 0.00903 -0.00108 0.01770 59 4XZ -0.01003 0.00806 -0.00480 -0.02012 -0.01082 60 4YZ -0.00506 -0.02714 -0.03139 -0.00599 -0.03439 61 5 C 1S -0.05302 0.03320 0.00286 0.00568 0.01200 62 2S -0.43983 -0.02300 0.10662 0.03425 -0.15299 63 2PX 0.23039 -0.04160 -0.07266 0.11023 -0.22266 64 2PY -0.36752 -0.17242 -0.08151 0.04963 0.07966 65 2PZ -0.00857 -0.19081 -0.43908 0.49166 0.00442 66 3S 0.77425 0.13764 -0.55394 -0.17047 0.62924 67 3PX -0.20510 -0.08240 -0.04150 -0.35803 0.30701 68 3PY 0.21005 0.18997 0.18249 -0.03536 0.68026 69 3PZ 0.02498 0.19379 0.60635 -0.63356 -0.27830 70 4XX -0.12210 0.03494 0.00111 0.00242 0.02287 71 4YY -0.09547 0.00853 0.01173 0.01145 -0.00112 72 4ZZ 0.05674 -0.01505 -0.00344 -0.01081 -0.01124 73 4XY 0.01862 0.00833 0.02245 0.00419 -0.02671 74 4XZ 0.01523 -0.03846 -0.01446 0.00141 -0.02001 75 4YZ 0.02529 -0.02378 -0.00479 0.03483 -0.01662 76 6 C 1S -0.05302 -0.03320 0.00286 -0.00568 -0.01200 77 2S -0.43983 0.02300 0.10662 -0.03425 0.15299 78 2PX 0.23039 0.04160 -0.07266 -0.11023 0.22266 79 2PY 0.36752 -0.17242 0.08151 0.04963 0.07966 80 2PZ 0.00857 -0.19081 0.43908 0.49166 0.00442 81 3S 0.77425 -0.13764 -0.55394 0.17047 -0.62924 82 3PX -0.20510 0.08240 -0.04150 0.35803 -0.30701 83 3PY -0.21005 0.18997 -0.18249 -0.03536 0.68026 84 3PZ -0.02498 0.19379 -0.60635 -0.63356 -0.27830 85 4XX -0.12210 -0.03494 0.00111 -0.00242 -0.02287 86 4YY -0.09547 -0.00853 0.01173 -0.01145 0.00112 87 4ZZ 0.05674 0.01505 -0.00344 0.01081 0.01124 88 4XY -0.01862 0.00833 -0.02245 0.00419 -0.02671 89 4XZ -0.01523 -0.03846 0.01446 0.00141 -0.02001 90 4YZ 0.02529 0.02378 -0.00479 -0.03483 0.01662 91 7 H 1S 0.02264 0.01117 0.16228 -0.07689 0.17664 92 2S -0.01976 0.04779 0.26039 -0.04425 0.22463 93 8 H 1S -0.07733 -0.17067 0.00805 0.06528 -0.12000 94 2S -0.00826 -0.44376 -0.16087 -0.06161 -0.07368 95 9 H 1S -0.07556 0.05739 -0.14315 0.11148 -0.29932 96 2S -0.09768 0.29152 -0.32091 -0.00966 -0.14099 97 10 H 1S 0.02264 -0.01117 0.16228 0.07689 -0.17664 98 2S -0.01976 -0.04779 0.26039 0.04425 -0.22463 99 11 H 1S -0.34949 0.13026 0.15097 0.04573 0.01519 100 2S -0.05141 -0.21825 0.00033 -0.08394 0.20787 101 12 H 1S -0.34949 -0.13026 0.15097 -0.04573 -0.01519 102 2S -0.05141 0.21825 0.00033 0.08394 -0.20787 103 13 H 1S -0.07733 0.17067 0.00805 -0.06528 0.12000 104 2S -0.00826 0.44376 -0.16087 0.06161 0.07368 105 14 H 1S -0.07556 -0.05739 -0.14315 -0.11148 0.29932 106 2S -0.09768 -0.29152 -0.32091 0.00966 0.14099 51 52 53 54 55 V V V V V Eigenvalues -- 0.73461 0.76570 0.83398 0.85022 0.85167 1 1 C 1S 0.00279 -0.02422 0.01327 0.03679 0.01781 2 2S -0.01926 -0.43832 0.23219 -0.01110 -0.16918 3 2PX -0.02481 -0.54664 0.22216 0.34406 -0.08393 4 2PY -0.16497 0.17517 0.12295 -0.32057 -0.45081 5 2PZ -0.39780 -0.10257 0.03266 0.17363 -0.01472 6 3S -0.07417 1.04650 0.13325 -0.86670 -0.13410 7 3PX 0.19887 1.38525 -0.95334 -1.40536 0.46855 8 3PY 0.60324 -0.49819 -1.15012 1.12612 1.68976 9 3PZ 1.04613 0.18297 -0.24026 -0.49762 -0.20962 10 4XX 0.00099 -0.04258 0.00331 -0.04995 -0.03523 11 4YY -0.01740 -0.07227 0.10123 0.09914 0.02087 12 4ZZ 0.00118 0.01883 -0.03113 -0.03251 -0.02187 13 4XY -0.00020 -0.04930 0.06581 0.01575 -0.02718 14 4XZ -0.01517 0.01166 -0.00171 0.02859 -0.02355 15 4YZ 0.00258 0.00924 -0.01325 -0.01189 0.01241 16 2 C 1S -0.00700 -0.02799 0.00116 0.01159 -0.00840 17 2S 0.03113 0.00335 0.02928 -0.08066 0.00345 18 2PX 0.03220 -0.10766 0.25810 -0.02275 0.24088 19 2PY 0.13505 0.24991 -0.20273 -0.34108 0.25958 20 2PZ 0.30554 -0.00099 -0.35171 0.25812 -0.51061 21 3S -0.48320 -0.79068 -0.63875 0.62222 0.04181 22 3PX -0.18756 0.80097 -0.73675 -0.72582 -0.77829 23 3PY -0.36725 -0.51070 1.31571 1.46872 -0.79269 24 3PZ -0.96014 0.41408 0.84085 -0.36689 1.27052 25 4XX -0.01508 -0.03724 0.00000 0.08743 -0.02805 26 4YY -0.03053 0.00132 -0.04799 -0.01906 -0.03199 27 4ZZ 0.03119 -0.00836 0.04012 -0.05450 0.05318 28 4XY -0.02070 0.04594 -0.01783 0.01744 -0.04568 29 4XZ -0.01282 -0.02111 0.02265 -0.02649 0.03426 30 4YZ -0.02554 0.01801 0.02587 -0.01021 -0.00175 31 3 C 1S -0.00700 -0.02799 -0.00116 -0.01159 -0.00840 32 2S 0.03113 0.00335 -0.02928 0.08066 0.00345 33 2PX 0.03220 -0.10766 -0.25810 0.02275 0.24088 34 2PY -0.13505 -0.24991 -0.20273 -0.34108 -0.25958 35 2PZ -0.30554 0.00099 -0.35171 0.25812 0.51061 36 3S -0.48320 -0.79068 0.63875 -0.62222 0.04181 37 3PX -0.18756 0.80097 0.73675 0.72582 -0.77829 38 3PY 0.36725 0.51070 1.31571 1.46872 0.79269 39 3PZ 0.96014 -0.41408 0.84085 -0.36689 -1.27052 40 4XX -0.01508 -0.03724 0.00000 -0.08743 -0.02805 41 4YY -0.03053 0.00132 0.04799 0.01906 -0.03199 42 4ZZ 0.03119 -0.00836 -0.04012 0.05450 0.05318 43 4XY 0.02070 -0.04594 -0.01783 0.01744 0.04568 44 4XZ 0.01282 0.02111 0.02265 -0.02649 -0.03426 45 4YZ -0.02554 0.01801 -0.02587 0.01021 -0.00175 46 4 C 1S 0.00279 -0.02422 -0.01327 -0.03679 0.01781 47 2S -0.01926 -0.43832 -0.23219 0.01110 -0.16918 48 2PX -0.02481 -0.54664 -0.22216 -0.34406 -0.08393 49 2PY 0.16497 -0.17517 0.12295 -0.32057 0.45081 50 2PZ 0.39780 0.10257 0.03266 0.17363 0.01472 51 3S -0.07417 1.04650 -0.13325 0.86670 -0.13410 52 3PX 0.19887 1.38525 0.95334 1.40536 0.46855 53 3PY -0.60324 0.49819 -1.15012 1.12612 -1.68976 54 3PZ -1.04613 -0.18297 -0.24026 -0.49762 0.20962 55 4XX 0.00099 -0.04258 -0.00331 0.04995 -0.03523 56 4YY -0.01740 -0.07227 -0.10123 -0.09914 0.02087 57 4ZZ 0.00118 0.01883 0.03113 0.03251 -0.02187 58 4XY 0.00020 0.04930 0.06581 0.01575 0.02718 59 4XZ 0.01517 -0.01166 -0.00171 0.02859 0.02355 60 4YZ 0.00258 0.00924 0.01325 0.01189 0.01241 61 5 C 1S 0.00203 0.02377 -0.02193 0.00876 -0.00217 62 2S -0.00699 -0.17875 -0.11633 -0.04552 -0.13803 63 2PX -0.00028 -0.17650 -0.47357 0.02888 -0.11524 64 2PY -0.03941 0.18922 -0.20766 0.28339 -0.01225 65 2PZ -0.52685 0.04446 0.07297 -0.06399 0.01512 66 3S 0.38394 0.58622 1.95666 -0.47089 0.88091 67 3PX 0.11705 0.16190 2.05054 -0.69736 0.65996 68 3PY 0.06650 -0.49409 1.22606 -1.29495 0.03099 69 3PZ 1.26918 -0.08897 -0.28863 0.32966 -0.09085 70 4XX 0.00294 0.00999 -0.02185 -0.01213 0.03384 71 4YY 0.00175 0.02437 0.04553 -0.02127 -0.03298 72 4ZZ 0.00022 -0.02389 0.00077 0.00686 -0.00165 73 4XY -0.02596 -0.04238 -0.04919 -0.04946 -0.03218 74 4XZ 0.00057 0.00944 0.01985 -0.01824 -0.00258 75 4YZ -0.00466 -0.00275 0.02524 0.01799 0.00367 76 6 C 1S 0.00203 0.02377 0.02193 -0.00876 -0.00217 77 2S -0.00699 -0.17875 0.11633 0.04552 -0.13803 78 2PX -0.00028 -0.17650 0.47357 -0.02888 -0.11524 79 2PY 0.03941 -0.18922 -0.20766 0.28339 0.01225 80 2PZ 0.52685 -0.04446 0.07297 -0.06399 -0.01512 81 3S 0.38394 0.58622 -1.95666 0.47089 0.88091 82 3PX 0.11705 0.16190 -2.05054 0.69736 0.65996 83 3PY -0.06650 0.49409 1.22606 -1.29495 -0.03099 84 3PZ -1.26918 0.08897 -0.28863 0.32966 0.09085 85 4XX 0.00294 0.00999 0.02185 0.01213 0.03384 86 4YY 0.00175 0.02437 -0.04553 0.02127 -0.03298 87 4ZZ 0.00022 -0.02389 -0.00077 -0.00686 -0.00165 88 4XY 0.02596 0.04238 -0.04919 -0.04946 0.03218 89 4XZ -0.00057 -0.00944 0.01985 -0.01824 0.00258 90 4YZ -0.00466 -0.00275 -0.02524 -0.01799 0.00367 91 7 H 1S -0.03466 -0.23587 0.16990 0.43566 0.21789 92 2S -0.23057 0.24526 0.36849 -0.93892 -1.22651 93 8 H 1S 0.04116 -0.21491 -0.16733 0.25465 -0.28583 94 2S 0.05136 -0.17615 0.43696 -0.61663 1.16624 95 9 H 1S 0.04096 -0.26593 -0.19014 0.14290 0.28532 96 2S 0.39269 -0.17505 0.60933 -0.47331 -0.93746 97 10 H 1S -0.03466 -0.23587 -0.16990 -0.43566 0.21789 98 2S -0.23057 0.24526 -0.36849 0.93892 -1.22652 99 11 H 1S -0.05229 0.07140 -0.27883 -0.02868 -0.06384 100 2S -0.01300 -0.03158 1.38514 -0.54637 0.27111 101 12 H 1S -0.05229 0.07140 0.27883 0.02868 -0.06384 102 2S -0.01300 -0.03158 -1.38514 0.54637 0.27111 103 13 H 1S 0.04116 -0.21491 0.16733 -0.25465 -0.28583 104 2S 0.05136 -0.17615 -0.43696 0.61663 1.16624 105 14 H 1S 0.04096 -0.26593 0.19014 -0.14290 0.28532 106 2S 0.39269 -0.17505 -0.60933 0.47331 -0.93746 56 57 58 59 60 V V V V V Eigenvalues -- 0.86527 0.87668 0.90948 0.91247 0.94335 1 1 C 1S 0.00452 0.01856 -0.00219 0.01515 -0.00641 2 2S -0.39665 -0.09409 -0.26696 -0.14987 -0.41761 3 2PX -0.27575 -0.02815 -0.11954 0.09999 -0.09775 4 2PY -0.18233 -0.31249 -0.56609 -0.19462 -0.37102 5 2PZ -0.00841 0.04895 -0.04571 0.03162 0.06570 6 3S 1.18335 -0.26509 -0.02841 0.56250 0.80714 7 3PX 1.23664 0.14731 0.83395 -0.83174 0.41319 8 3PY 0.17410 1.17766 1.61685 0.33324 0.58030 9 3PZ 0.26868 -0.21501 0.08718 -0.20368 -0.09233 10 4XX -0.06535 -0.03271 -0.06804 -0.00449 -0.08915 11 4YY 0.03182 0.01597 0.04117 0.02178 0.03052 12 4ZZ -0.01970 -0.01330 -0.03983 -0.02684 -0.01673 13 4XY -0.00155 -0.02580 -0.05158 0.01200 -0.00537 14 4XZ -0.00540 0.02780 -0.03177 0.04358 0.00122 15 4YZ -0.00952 -0.02635 0.00726 -0.03338 -0.02199 16 2 C 1S -0.01147 -0.00117 0.01121 -0.02298 -0.00160 17 2S 0.04461 -0.08231 -0.26776 0.59988 -0.32457 18 2PX -0.17041 -0.16190 -0.07081 0.20217 -0.38706 19 2PY 0.06188 -0.07182 0.10378 0.07208 -0.18491 20 2PZ 0.27203 0.17345 -0.34057 0.21676 0.06747 21 3S -0.31066 0.44620 0.89031 -0.68401 0.68289 22 3PX 0.65738 0.18220 0.34226 -0.54520 0.63752 23 3PY -0.89373 0.11758 -0.59864 0.09869 0.18727 24 3PZ -0.51327 -0.21859 0.43868 -0.34067 -0.10174 25 4XX -0.00940 0.07080 -0.02676 0.04645 0.00391 26 4YY 0.04107 -0.01147 -0.04391 0.10077 -0.04448 27 4ZZ -0.03913 -0.06304 0.05412 -0.06193 -0.02048 28 4XY 0.03813 0.03794 0.01145 -0.06196 0.05697 29 4XZ -0.03782 -0.01842 0.06338 -0.00437 -0.01956 30 4YZ -0.03420 0.01315 0.03714 0.06055 -0.00111 31 3 C 1S 0.01147 -0.00117 -0.01121 -0.02298 -0.00160 32 2S -0.04461 -0.08231 0.26776 0.59988 -0.32457 33 2PX 0.17041 -0.16190 0.07081 0.20217 -0.38706 34 2PY 0.06188 0.07182 0.10378 -0.07208 0.18491 35 2PZ 0.27203 -0.17345 -0.34057 -0.21676 -0.06747 36 3S 0.31066 0.44620 -0.89031 -0.68401 0.68289 37 3PX -0.65738 0.18220 -0.34226 -0.54520 0.63752 38 3PY -0.89373 -0.11758 -0.59864 -0.09869 -0.18727 39 3PZ -0.51327 0.21859 0.43868 0.34067 0.10174 40 4XX 0.00940 0.07080 0.02676 0.04645 0.00391 41 4YY -0.04107 -0.01147 0.04391 0.10077 -0.04448 42 4ZZ 0.03913 -0.06304 -0.05412 -0.06193 -0.02048 43 4XY 0.03813 -0.03794 0.01145 0.06196 -0.05697 44 4XZ -0.03782 0.01842 0.06338 0.00437 0.01956 45 4YZ 0.03420 0.01315 -0.03714 0.06055 -0.00111 46 4 C 1S -0.00452 0.01856 0.00219 0.01515 -0.00641 47 2S 0.39665 -0.09409 0.26696 -0.14987 -0.41761 48 2PX 0.27575 -0.02815 0.11954 0.09999 -0.09775 49 2PY -0.18233 0.31249 -0.56609 0.19462 0.37102 50 2PZ -0.00841 -0.04895 -0.04571 -0.03162 -0.06570 51 3S -1.18335 -0.26509 0.02841 0.56250 0.80714 52 3PX -1.23664 0.14731 -0.83395 -0.83174 0.41319 53 3PY 0.17410 -1.17766 1.61685 -0.33324 -0.58030 54 3PZ 0.26868 0.21501 0.08718 0.20368 0.09233 55 4XX 0.06535 -0.03271 0.06804 -0.00449 -0.08915 56 4YY -0.03182 0.01597 -0.04117 0.02178 0.03052 57 4ZZ 0.01970 -0.01330 0.03983 -0.02684 -0.01673 58 4XY -0.00155 0.02580 -0.05158 -0.01200 0.00537 59 4XZ -0.00540 -0.02780 -0.03177 -0.04358 -0.00122 60 4YZ 0.00952 -0.02635 -0.00726 -0.03338 -0.02199 61 5 C 1S -0.02529 -0.02269 -0.00860 0.00685 -0.00414 62 2S 0.28103 0.36396 0.06180 -0.03489 -0.50563 63 2PX -0.36864 -0.48573 0.27321 0.15836 0.24012 64 2PY -0.38130 -0.25946 -0.11156 0.02991 0.20443 65 2PZ 0.11943 0.10778 -0.01193 -0.00255 -0.01940 66 3S -0.11199 -0.52450 -0.73214 -0.50762 1.30770 67 3PX 1.11969 1.37167 -1.38575 -0.37299 -0.23936 68 3PY 1.86141 0.56668 0.51846 0.31542 -0.40240 69 3PZ -0.38885 -0.35622 -0.01553 -0.07781 0.00550 70 4XX -0.04507 -0.00478 -0.05892 0.02912 0.01302 71 4YY 0.05430 0.01385 0.01273 -0.02348 -0.06439 72 4ZZ 0.03737 0.04177 0.01818 -0.02435 -0.02298 73 4XY -0.01509 -0.09684 0.00720 0.06368 0.02789 74 4XZ 0.00531 0.02075 0.01866 -0.00678 -0.01354 75 4YZ -0.01261 0.00447 -0.01015 -0.00889 0.00283 76 6 C 1S 0.02529 -0.02269 0.00860 0.00685 -0.00414 77 2S -0.28103 0.36396 -0.06180 -0.03489 -0.50563 78 2PX 0.36864 -0.48573 -0.27321 0.15836 0.24012 79 2PY -0.38130 0.25946 -0.11156 -0.02991 -0.20443 80 2PZ 0.11943 -0.10778 -0.01193 0.00255 0.01940 81 3S 0.11199 -0.52450 0.73214 -0.50762 1.30770 82 3PX -1.11969 1.37167 1.38575 -0.37299 -0.23936 83 3PY 1.86141 -0.56669 0.51846 -0.31542 0.40240 84 3PZ -0.38885 0.35622 -0.01553 0.07781 -0.00550 85 4XX 0.04507 -0.00478 0.05892 0.02912 0.01302 86 4YY -0.05430 0.01385 -0.01273 -0.02348 -0.06439 87 4ZZ -0.03737 0.04177 -0.01818 -0.02435 -0.02298 88 4XY -0.01509 0.09684 0.00720 -0.06368 -0.02789 89 4XZ 0.00531 -0.02075 0.01866 0.00678 0.01354 90 4YZ 0.01261 0.00447 0.01015 -0.00889 0.00283 91 7 H 1S 0.06163 0.23594 0.26419 0.24143 0.25283 92 2S -0.51901 -0.87787 -1.32537 -0.53287 -0.84372 93 8 H 1S 0.16177 0.14973 -0.17224 -0.30411 0.29216 94 2S -0.34469 -0.52587 0.16493 0.60975 -0.90552 95 9 H 1S 0.22607 -0.26078 -0.35602 -0.53253 0.03556 96 2S -0.53773 0.32982 0.89903 0.89522 -0.13323 97 10 H 1S -0.06163 0.23594 -0.26419 0.24143 0.25283 98 2S 0.51901 -0.87787 1.32537 -0.53287 -0.84372 99 11 H 1S -0.30618 -0.35661 0.03068 0.24496 0.23695 100 2S 1.44874 1.44557 -0.40150 -0.34313 -0.75159 101 12 H 1S 0.30618 -0.35661 -0.03068 0.24496 0.23695 102 2S -1.44874 1.44557 0.40150 -0.34313 -0.75159 103 13 H 1S -0.16177 0.14973 0.17224 -0.30411 0.29216 104 2S 0.34469 -0.52587 -0.16493 0.60975 -0.90552 105 14 H 1S -0.22607 -0.26078 0.35602 -0.53253 0.03556 106 2S 0.53773 0.32982 -0.89903 0.89522 -0.13323 61 62 63 64 65 V V V V V Eigenvalues -- 0.95276 0.96498 1.06332 1.06650 1.08637 1 1 C 1S 0.00435 0.01602 -0.00701 0.02441 0.00416 2 2S -0.44538 0.63271 -0.42425 0.91657 0.08924 3 2PX 0.11929 -0.15621 -0.11368 -0.24283 0.02356 4 2PY -0.17933 -0.06052 0.39875 0.01697 0.06618 5 2PZ 0.03246 0.00729 -0.05380 -0.01063 0.00978 6 3S 2.14109 -2.56791 -0.70253 -3.46215 -0.55762 7 3PX -0.91960 1.14744 1.68896 1.97992 -1.73476 8 3PY 0.28111 0.18521 -1.57250 -0.04298 -0.26175 9 3PZ -0.16522 0.19813 0.39433 0.18429 0.17005 10 4XX 0.03264 0.01178 -0.13788 -0.00256 0.00213 11 4YY -0.03400 0.10236 0.03943 0.10497 0.07131 12 4ZZ -0.03369 -0.02460 0.04814 0.01187 -0.04451 13 4XY -0.00332 -0.04441 -0.01987 -0.06097 -0.04111 14 4XZ 0.00222 0.00882 0.04453 0.00299 -0.10537 15 4YZ -0.00016 -0.00954 -0.02368 -0.03456 0.05535 16 2 C 1S -0.02267 -0.00964 0.00739 0.01582 -0.03168 17 2S 0.66950 0.38963 0.14832 0.37855 -0.38963 18 2PX 0.25853 0.13765 0.12164 0.02727 -0.15736 19 2PY 0.18461 0.02938 0.17040 -0.00530 -0.16898 20 2PZ 0.02502 0.22136 -0.03983 0.04012 0.23348 21 3S -1.35476 -0.99490 -1.73629 -1.15972 2.02137 22 3PX -0.34497 -0.16728 0.44148 0.04365 0.26129 23 3PY -0.16289 -0.09888 -0.34031 -0.23669 1.45981 24 3PZ -0.00143 -0.43553 0.37336 -0.09596 -1.57030 25 4XX 0.03567 0.04619 0.00834 0.07181 -0.07357 26 4YY 0.03037 0.02584 -0.06130 0.02185 -0.01060 27 4ZZ 0.00115 -0.02552 0.04291 -0.02181 0.02881 28 4XY -0.04169 -0.01342 0.04312 0.01745 -0.00816 29 4XZ 0.06441 0.04173 -0.04858 0.02057 0.16798 30 4YZ 0.02663 0.00605 0.09738 0.00838 0.01014 31 3 C 1S 0.02267 0.00964 -0.00739 0.01582 -0.03168 32 2S -0.66950 -0.38963 -0.14832 0.37855 -0.38963 33 2PX -0.25853 -0.13765 -0.12164 0.02727 -0.15736 34 2PY 0.18461 0.02938 0.17040 0.00530 0.16898 35 2PZ 0.02502 0.22136 -0.03983 -0.04012 -0.23348 36 3S 1.35476 0.99490 1.73629 -1.15972 2.02137 37 3PX 0.34497 0.16728 -0.44148 0.04365 0.26129 38 3PY -0.16289 -0.09888 -0.34031 0.23669 -1.45981 39 3PZ -0.00143 -0.43553 0.37336 0.09596 1.57030 40 4XX -0.03567 -0.04619 -0.00834 0.07181 -0.07357 41 4YY -0.03037 -0.02584 0.06130 0.02185 -0.01060 42 4ZZ -0.00115 0.02552 -0.04291 -0.02181 0.02881 43 4XY -0.04169 -0.01342 0.04312 -0.01745 0.00816 44 4XZ 0.06441 0.04173 -0.04858 -0.02057 -0.16798 45 4YZ -0.02663 -0.00605 -0.09738 0.00838 0.01014 46 4 C 1S -0.00435 -0.01602 0.00701 0.02441 0.00416 47 2S 0.44538 -0.63271 0.42425 0.91657 0.08924 48 2PX -0.11929 0.15621 0.11368 -0.24283 0.02356 49 2PY -0.17933 -0.06052 0.39875 -0.01697 -0.06618 50 2PZ 0.03246 0.00729 -0.05380 0.01063 -0.00978 51 3S -2.14109 2.56791 0.70253 -3.46215 -0.55762 52 3PX 0.91960 -1.14744 -1.68896 1.97992 -1.73476 53 3PY 0.28111 0.18521 -1.57250 0.04298 0.26175 54 3PZ -0.16522 0.19813 0.39433 -0.18429 -0.17005 55 4XX -0.03264 -0.01178 0.13788 -0.00256 0.00213 56 4YY 0.03400 -0.10236 -0.03943 0.10497 0.07131 57 4ZZ 0.03369 0.02460 -0.04814 0.01187 -0.04451 58 4XY -0.00332 -0.04441 -0.01987 0.06097 0.04111 59 4XZ 0.00222 0.00882 0.04453 -0.00299 0.10537 60 4YZ 0.00016 0.00954 0.02368 -0.03456 0.05535 61 5 C 1S 0.01102 -0.02341 0.00558 -0.02539 0.00240 62 2S 0.24301 -0.61885 0.30872 -0.81525 -0.21316 63 2PX -0.14838 0.33028 0.24297 -0.12847 -0.26433 64 2PY 0.21761 -0.37379 0.04938 0.22643 -0.13654 65 2PZ -0.00661 0.02927 -0.00923 0.00629 0.01650 66 3S -0.70586 1.85125 0.05590 3.74139 -1.20869 67 3PX 1.15808 -1.78968 -1.76883 0.87733 0.29118 68 3PY -1.78974 2.66543 1.81175 -1.52502 0.89222 69 3PZ 0.16536 -0.27029 -0.20759 0.00857 0.09117 70 4XX 0.06774 -0.12343 0.03654 -0.05662 0.02591 71 4YY -0.00765 0.00812 0.03844 -0.07366 -0.05782 72 4ZZ -0.00980 0.01770 -0.04987 0.01532 0.01149 73 4XY -0.00870 0.01136 -0.03019 -0.12848 0.04921 74 4XZ -0.00501 0.01148 0.00743 0.00939 -0.04042 75 4YZ -0.00887 -0.00791 0.09655 0.02273 0.03464 76 6 C 1S -0.01102 0.02341 -0.00558 -0.02539 0.00240 77 2S -0.24301 0.61885 -0.30872 -0.81525 -0.21316 78 2PX 0.14838 -0.33028 -0.24297 -0.12847 -0.26433 79 2PY 0.21761 -0.37379 0.04938 -0.22643 0.13654 80 2PZ -0.00661 0.02927 -0.00923 -0.00629 -0.01650 81 3S 0.70586 -1.85125 -0.05591 3.74139 -1.20869 82 3PX -1.15808 1.78968 1.76883 0.87733 0.29118 83 3PY -1.78974 2.66543 1.81175 1.52502 -0.89222 84 3PZ 0.16536 -0.27029 -0.20759 -0.00857 -0.09117 85 4XX -0.06774 0.12343 -0.03654 -0.05662 0.02591 86 4YY 0.00765 -0.00812 -0.03844 -0.07366 -0.05782 87 4ZZ 0.00980 -0.01770 0.04987 0.01532 0.01149 88 4XY -0.00870 0.01136 -0.03019 0.12848 -0.04921 89 4XZ -0.00501 0.01148 0.00743 -0.00939 0.04042 90 4YZ 0.00887 0.00791 -0.09655 0.02273 0.03464 91 7 H 1S 0.10626 0.12851 0.42889 0.24073 0.11387 92 2S -0.57747 0.07806 0.61746 0.46110 0.13051 93 8 H 1S -0.53889 -0.24939 0.02102 0.03202 -0.54612 94 2S 1.01041 0.32295 0.26519 0.11544 -0.66174 95 9 H 1S 0.30753 0.22000 0.03405 -0.01641 0.16625 96 2S -0.53603 -0.71612 0.08222 0.36656 0.20428 97 10 H 1S -0.10626 -0.12851 -0.42889 0.24073 0.11387 98 2S 0.57747 -0.07806 -0.61746 0.46110 0.13051 99 11 H 1S 0.10500 -0.06841 -0.16851 -0.20698 0.15662 100 2S 0.10950 -0.41714 -0.28336 -0.27663 0.34003 101 12 H 1S -0.10500 0.06841 0.16851 -0.20698 0.15662 102 2S -0.10950 0.41714 0.28336 -0.27663 0.34003 103 13 H 1S 0.53889 0.24939 -0.02102 0.03202 -0.54612 104 2S -1.01041 -0.32295 -0.26519 0.11544 -0.66174 105 14 H 1S -0.30753 -0.22000 -0.03405 -0.01641 0.16625 106 2S 0.53603 0.71612 -0.08222 0.36656 0.20428 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 -0.02045 0.01951 -0.00404 -0.04329 -0.00392 2 2S -0.76788 0.08031 -0.25502 -0.69165 -0.00812 3 2PX 0.17261 0.03124 -0.11845 -0.00423 -0.14995 4 2PY 0.07885 0.10193 0.11689 0.10802 -0.09621 5 2PZ 0.00184 -0.00611 -0.07938 0.02148 0.00656 6 3S 2.49629 -0.79123 1.55058 2.95576 1.50581 7 3PX -1.28562 -0.23524 -0.30040 0.92289 0.07046 8 3PY 0.11625 -0.93165 -1.63395 -2.11156 -0.44583 9 3PZ -0.11619 0.05606 0.01705 0.49626 0.15492 10 4XX -0.01194 -0.02060 0.00983 -0.04953 -0.03226 11 4YY -0.09129 0.11030 0.00223 0.01543 -0.01613 12 4ZZ 0.01364 -0.08824 -0.02670 -0.00424 0.04077 13 4XY 0.05774 0.03340 0.04884 -0.01508 0.08163 14 4XZ 0.00322 0.01870 -0.20918 -0.18407 0.24318 15 4YZ -0.00535 0.06239 -0.21652 0.12840 -0.09351 16 2 C 1S -0.02792 -0.05818 -0.04807 0.04978 -0.04703 17 2S -0.18381 -1.06435 -0.65586 0.81049 -0.57663 18 2PX -0.08149 0.23697 0.10349 0.07411 0.00648 19 2PY 0.01546 0.04653 -0.05739 -0.13313 -0.05575 20 2PZ -0.03811 0.03385 0.03112 0.04506 0.05324 21 3S 1.06325 2.05073 1.26883 -2.94210 1.82271 22 3PX 0.24417 -0.33346 0.11723 1.02565 0.48319 23 3PY -0.20845 0.37936 0.02402 -0.23225 -0.81580 24 3PZ -0.00906 0.20592 0.13430 -0.10957 -0.30542 25 4XX -0.04701 -0.04098 -0.05361 0.02314 0.03636 26 4YY -0.00304 -0.07947 -0.01817 0.03181 -0.11432 27 4ZZ 0.00061 -0.04472 -0.03481 0.04289 -0.00045 28 4XY -0.01887 0.01872 0.03984 0.26826 -0.05156 29 4XZ -0.00869 0.02005 0.01425 0.22079 -0.12210 30 4YZ 0.01828 -0.00772 -0.01369 0.04561 0.21558 31 3 C 1S 0.02792 -0.05818 0.04807 0.04978 0.04703 32 2S 0.18381 -1.06435 0.65586 0.81049 0.57663 33 2PX 0.08149 0.23697 -0.10349 0.07411 -0.00648 34 2PY 0.01546 -0.04653 -0.05739 0.13313 -0.05575 35 2PZ -0.03811 -0.03385 0.03112 -0.04506 0.05324 36 3S -1.06325 2.05073 -1.26883 -2.94211 -1.82271 37 3PX -0.24417 -0.33346 -0.11723 1.02565 -0.48319 38 3PY -0.20845 -0.37936 0.02402 0.23225 -0.81580 39 3PZ -0.00906 -0.20592 0.13430 0.10957 -0.30542 40 4XX 0.04701 -0.04098 0.05361 0.02314 -0.03636 41 4YY 0.00304 -0.07947 0.01817 0.03181 0.11432 42 4ZZ -0.00061 -0.04472 0.03481 0.04289 0.00045 43 4XY -0.01887 -0.01872 0.03984 -0.26826 -0.05156 44 4XZ -0.00869 -0.02005 0.01425 -0.22079 -0.12210 45 4YZ -0.01828 -0.00772 0.01369 0.04561 -0.21558 46 4 C 1S 0.02045 0.01951 0.00404 -0.04329 0.00392 47 2S 0.76788 0.08031 0.25502 -0.69165 0.00812 48 2PX -0.17261 0.03124 0.11845 -0.00423 0.14995 49 2PY 0.07885 -0.10193 0.11689 -0.10802 -0.09621 50 2PZ 0.00184 0.00611 -0.07938 -0.02148 0.00656 51 3S -2.49629 -0.79123 -1.55058 2.95576 -1.50581 52 3PX 1.28562 -0.23524 0.30040 0.92289 -0.07046 53 3PY 0.11625 0.93165 -1.63395 2.11156 -0.44583 54 3PZ -0.11619 -0.05606 0.01705 -0.49626 0.15492 55 4XX 0.01194 -0.02060 -0.00983 -0.04953 0.03226 56 4YY 0.09129 0.11030 -0.00223 0.01543 0.01613 57 4ZZ -0.01364 -0.08824 0.02670 -0.00424 -0.04077 58 4XY 0.05774 -0.03340 0.04884 0.01508 0.08163 59 4XZ 0.00322 -0.01870 -0.20918 0.18407 0.24318 60 4YZ 0.00535 0.06239 0.21652 0.12840 0.09351 61 5 C 1S -0.03221 0.00207 -0.02449 0.00753 -0.01660 62 2S -0.98776 0.22768 -0.42990 0.36547 -0.32788 63 2PX -0.01531 0.23524 -0.07348 0.07637 -0.13677 64 2PY 0.07184 0.20149 0.02608 0.20056 -0.02775 65 2PZ -0.01347 -0.05518 -0.03039 -0.02815 0.01096 66 3S 3.54243 0.18165 3.13136 -0.74310 1.64500 67 3PX -0.23616 -1.03809 2.07234 -1.14359 2.12579 68 3PY -0.85841 -0.89413 1.19127 -0.79876 0.73384 69 3PZ 0.08271 0.23601 -0.28665 0.37970 -0.28919 70 4XX -0.07895 0.00592 0.05040 -0.07980 -0.00234 71 4YY -0.01764 0.09789 -0.05118 0.07392 0.07672 72 4ZZ -0.01198 -0.08952 -0.00903 0.03914 -0.07338 73 4XY -0.06703 -0.01683 0.03151 -0.00163 0.06993 74 4XZ 0.05985 0.04591 0.26949 -0.01618 0.00870 75 4YZ 0.06563 -0.03276 -0.20202 0.03109 0.33541 76 6 C 1S 0.03221 0.00207 0.02449 0.00753 0.01660 77 2S 0.98776 0.22768 0.42990 0.36547 0.32788 78 2PX 0.01531 0.23524 0.07348 0.07637 0.13677 79 2PY 0.07184 -0.20149 0.02608 -0.20056 -0.02775 80 2PZ -0.01347 0.05518 -0.03039 0.02815 0.01096 81 3S -3.54243 0.18165 -3.13136 -0.74310 -1.64500 82 3PX 0.23616 -1.03809 -2.07234 -1.14359 -2.12579 83 3PY -0.85841 0.89413 1.19127 0.79876 0.73384 84 3PZ 0.08271 -0.23601 -0.28665 -0.37970 -0.28919 85 4XX 0.07895 0.00592 -0.05040 -0.07980 0.00234 86 4YY 0.01764 0.09789 0.05118 0.07392 -0.07672 87 4ZZ 0.01198 -0.08952 0.00903 0.03914 0.07338 88 4XY -0.06703 0.01683 0.03151 0.00163 0.06993 89 4XZ 0.05985 -0.04591 0.26949 0.01618 0.00870 90 4YZ -0.06563 -0.03276 0.20202 0.03109 -0.33541 91 7 H 1S -0.26141 0.33732 0.23555 0.24397 0.00707 92 2S -0.34168 0.34401 0.44068 0.49044 0.00032 93 8 H 1S -0.10304 -0.22372 -0.11280 0.04071 -0.16594 94 2S -0.06777 -0.19062 -0.23891 0.06394 -0.27453 95 9 H 1S 0.08789 -0.29661 0.24037 0.16442 0.15550 96 2S 0.17151 -0.41476 0.24224 0.29596 0.09219 97 10 H 1S 0.26141 0.33732 -0.23555 0.24397 -0.00707 98 2S 0.34168 0.34401 -0.44068 0.49044 -0.00032 99 11 H 1S -0.48425 -0.30183 0.31997 -0.24014 0.38143 100 2S -0.67080 -0.66272 0.55798 -0.41108 0.68516 101 12 H 1S 0.48425 -0.30183 -0.31997 -0.24014 -0.38143 102 2S 0.67080 -0.66272 -0.55798 -0.41109 -0.68516 103 13 H 1S 0.10304 -0.22372 0.11280 0.04071 0.16594 104 2S 0.06777 -0.19062 0.23891 0.06394 0.27453 105 14 H 1S -0.08789 -0.29661 -0.24037 0.16442 -0.15550 106 2S -0.17151 -0.41476 -0.24224 0.29596 -0.09219 71 72 73 74 75 V V V V V Eigenvalues -- 1.50858 1.51744 1.57898 1.59850 1.70370 1 1 C 1S -0.01980 0.00623 0.01678 -0.01442 0.03968 2 2S -0.35886 0.07121 0.42488 -0.36070 0.48919 3 2PX -0.08211 0.02023 0.07119 -0.15738 0.04425 4 2PY 0.03104 -0.03812 -0.20546 0.12311 0.05226 5 2PZ 0.00238 -0.11247 0.05626 0.06514 -0.00909 6 3S 2.55899 -0.27711 -1.52514 2.29541 -4.52464 7 3PX 0.38495 -0.08334 0.17336 -0.69047 -0.70994 8 3PY -1.45832 0.32891 2.45983 -1.96149 2.12354 9 3PZ 0.09022 -0.05160 -0.43098 0.07710 -0.17711 10 4XX -0.06221 0.07556 0.10563 0.04452 0.00213 11 4YY 0.03731 -0.05751 0.07419 0.05163 -0.05170 12 4ZZ 0.02565 -0.01569 -0.20052 -0.09778 0.03639 13 4XY 0.05215 -0.01434 -0.06209 0.01298 0.02141 14 4XZ 0.10915 -0.25972 -0.04875 -0.04182 0.07288 15 4YZ 0.09489 -0.36641 0.19068 0.32482 -0.05490 16 2 C 1S 0.01442 -0.01731 -0.01849 -0.02564 -0.12507 17 2S 0.10245 -0.22418 -0.24149 -0.45165 -1.40119 18 2PX 0.11183 0.07174 0.04091 0.15151 -0.07457 19 2PY 0.03562 0.02076 0.19672 -0.01931 -0.04182 20 2PZ -0.06536 -0.03404 -0.05402 -0.01887 -0.00639 21 3S -1.46285 0.60392 0.96275 0.38811 6.69756 22 3PX 0.33355 -0.24613 -0.81666 -0.11225 -0.62548 23 3PY -0.23954 -0.06261 -0.72109 0.13893 -0.84357 24 3PZ 0.45862 0.35125 0.81470 0.17773 -0.88628 25 4XX 0.03870 0.06896 0.14003 -0.19141 -0.03519 26 4YY -0.09634 -0.06495 0.00671 0.18412 0.08764 27 4ZZ 0.06081 -0.01430 -0.17848 -0.03123 -0.09465 28 4XY 0.00621 0.05827 0.25629 0.00607 -0.07065 29 4XZ -0.14111 0.02730 0.30022 0.14915 -0.11095 30 4YZ 0.17026 -0.08556 -0.07256 -0.31676 -0.08185 31 3 C 1S -0.01442 -0.01731 -0.01849 0.02564 0.12507 32 2S -0.10245 -0.22418 -0.24149 0.45165 1.40119 33 2PX -0.11183 0.07174 0.04091 -0.15151 0.07457 34 2PY 0.03562 -0.02076 -0.19672 -0.01931 -0.04182 35 2PZ -0.06536 0.03404 0.05402 -0.01887 -0.00639 36 3S 1.46285 0.60392 0.96275 -0.38811 -6.69756 37 3PX -0.33355 -0.24613 -0.81666 0.11225 0.62548 38 3PY -0.23954 0.06261 0.72109 0.13893 -0.84357 39 3PZ 0.45862 -0.35125 -0.81470 0.17773 -0.88628 40 4XX -0.03870 0.06896 0.14003 0.19141 0.03519 41 4YY 0.09634 -0.06495 0.00671 -0.18412 -0.08764 42 4ZZ -0.06081 -0.01430 -0.17848 0.03123 0.09465 43 4XY 0.00621 -0.05827 -0.25629 0.00607 -0.07065 44 4XZ -0.14111 -0.02730 -0.30022 0.14915 -0.11095 45 4YZ -0.17026 -0.08556 -0.07256 0.31676 0.08185 46 4 C 1S 0.01980 0.00623 0.01678 0.01442 -0.03968 47 2S 0.35886 0.07121 0.42488 0.36070 -0.48919 48 2PX 0.08211 0.02023 0.07119 0.15738 -0.04425 49 2PY 0.03104 0.03812 0.20546 0.12311 0.05226 50 2PZ 0.00238 0.11247 -0.05626 0.06514 -0.00909 51 3S -2.55899 -0.27711 -1.52514 -2.29541 4.52464 52 3PX -0.38495 -0.08334 0.17336 0.69047 0.70994 53 3PY -1.45832 -0.32891 -2.45983 -1.96149 2.12354 54 3PZ 0.09022 0.05160 0.43098 0.07710 -0.17711 55 4XX 0.06221 0.07556 0.10563 -0.04452 -0.00213 56 4YY -0.03731 -0.05751 0.07419 -0.05163 0.05170 57 4ZZ -0.02565 -0.01569 -0.20052 0.09778 -0.03639 58 4XY 0.05215 0.01434 0.06209 0.01298 0.02141 59 4XZ 0.10915 0.25972 0.04875 -0.04182 0.07288 60 4YZ -0.09489 -0.36641 0.19068 -0.32482 0.05490 61 5 C 1S -0.03245 0.00038 -0.01321 -0.03128 0.03642 62 2S -0.61020 0.04583 -0.22994 -0.44573 0.72751 63 2PX -0.08660 0.08294 0.07163 -0.03684 0.14243 64 2PY 0.01287 -0.00510 -0.17113 0.01018 0.03394 65 2PZ 0.11268 0.11505 0.01058 0.01690 0.05257 66 3S 3.51097 0.06959 1.21919 3.63898 -4.44878 67 3PX 1.94755 -0.04034 1.02550 2.50215 -2.95141 68 3PY 1.52058 0.05125 0.51992 0.86409 -1.82390 69 3PZ -0.34088 -0.01622 -0.23221 -0.34389 0.36235 70 4XX -0.04993 -0.10267 0.01929 -0.02579 -0.03684 71 4YY -0.09614 0.04827 0.01179 0.04723 -0.01126 72 4ZZ 0.14498 0.03604 -0.08998 0.00255 0.00921 73 4XY -0.05800 -0.04984 -0.04549 -0.00212 -0.05771 74 4XZ -0.33768 -0.38808 0.04913 -0.14747 -0.19445 75 4YZ -0.35044 0.02121 0.02749 0.16766 -0.12914 76 6 C 1S 0.03245 0.00038 -0.01321 0.03128 -0.03642 77 2S 0.61020 0.04583 -0.22994 0.44573 -0.72751 78 2PX 0.08660 0.08294 0.07163 0.03684 -0.14243 79 2PY 0.01287 0.00510 0.17113 0.01018 0.03394 80 2PZ 0.11268 -0.11505 -0.01058 0.01690 0.05257 81 3S -3.51097 0.06959 1.21919 -3.63898 4.44878 82 3PX -1.94755 -0.04034 1.02550 -2.50215 2.95141 83 3PY 1.52058 -0.05125 -0.51992 0.86409 -1.82390 84 3PZ -0.34088 0.01622 0.23221 -0.34389 0.36235 85 4XX 0.04993 -0.10267 0.01929 0.02579 0.03684 86 4YY 0.09614 0.04827 0.01179 -0.04723 0.01126 87 4ZZ -0.14498 0.03604 -0.08998 -0.00255 -0.00921 88 4XY -0.05800 0.04984 0.04549 -0.00212 -0.05771 89 4XZ -0.33768 0.38808 -0.04913 -0.14747 -0.19445 90 4YZ 0.35044 0.02121 0.02749 -0.16766 0.12914 91 7 H 1S 0.07317 -0.04800 -0.41621 0.25069 -0.01206 92 2S 0.26249 -0.11210 -0.87894 0.54261 -0.27921 93 8 H 1S 0.09079 -0.04205 0.12900 -0.04022 -0.58333 94 2S 0.25013 0.07432 0.36668 0.04186 -0.53180 95 9 H 1S 0.00747 -0.15722 -0.23985 0.09899 0.32181 96 2S 0.16409 -0.17507 -0.25033 0.19262 0.20602 97 10 H 1S -0.07317 -0.04800 -0.41621 -0.25069 0.01206 98 2S -0.26249 -0.11210 -0.87894 -0.54261 0.27921 99 11 H 1S 0.22708 0.02107 0.22439 0.27416 -0.34001 100 2S 0.53476 -0.05186 0.27167 0.63735 -0.84906 101 12 H 1S -0.22708 0.02107 0.22439 -0.27416 0.34001 102 2S -0.53476 -0.05186 0.27167 -0.63735 0.84906 103 13 H 1S -0.09079 -0.04205 0.12900 0.04022 0.58333 104 2S -0.25013 0.07432 0.36668 -0.04186 0.53180 105 14 H 1S -0.00747 -0.15722 -0.23985 -0.09899 -0.32181 106 2S -0.16409 -0.17507 -0.25033 -0.19262 -0.20602 76 77 78 79 80 V V V V V Eigenvalues -- 1.72759 1.85289 1.86100 1.90209 1.93357 1 1 C 1S -0.00272 0.01425 0.01573 0.02762 0.00177 2 2S -0.28217 0.01456 0.04587 0.24807 0.31039 3 2PX -0.17400 0.01557 -0.03469 -0.00104 0.13023 4 2PY 0.02878 -0.05923 0.12438 -0.01180 -0.03143 5 2PZ -0.00237 0.02305 0.02261 0.00998 0.03574 6 3S 0.68362 -0.16764 -1.61099 -0.90614 -0.48929 7 3PX 0.41504 -0.17250 -0.08017 -0.49713 -0.31786 8 3PY -0.37973 -0.22963 1.53379 0.63709 0.52098 9 3PZ 0.11421 -0.23673 -0.28806 -0.13180 -0.12212 10 4XX 0.13974 0.22902 -0.08510 -0.21002 -0.29278 11 4YY 0.00482 -0.29107 0.34312 0.01689 0.26232 12 4ZZ -0.13066 0.07888 -0.24586 0.25336 0.05272 13 4XY -0.31459 -0.04172 -0.23085 -0.09712 0.29191 14 4XZ 0.06403 -0.21691 -0.10312 0.07580 -0.17903 15 4YZ -0.00634 0.27110 0.09997 -0.01025 0.11751 16 2 C 1S 0.01667 -0.00145 -0.03391 -0.04077 -0.03494 17 2S 0.19950 -0.09417 -0.61434 -0.15653 0.14492 18 2PX 0.11348 0.00184 0.06559 0.04712 -0.20491 19 2PY -0.25833 -0.05083 0.05431 -0.04640 0.08993 20 2PZ 0.01607 -0.02263 0.03691 -0.04608 -0.02289 21 3S -0.68253 0.34348 2.67397 1.13207 0.78103 22 3PX 0.18792 -0.13004 -1.01725 -0.44169 0.15532 23 3PY 0.22407 0.00774 -0.64797 0.31605 -0.18613 24 3PZ -0.20937 0.75587 -0.19833 -0.10370 -0.09290 25 4XX 0.27832 -0.20054 0.29463 0.24768 -0.17755 26 4YY -0.26222 0.07860 -0.16813 -0.40138 0.03022 27 4ZZ -0.02927 0.14355 -0.09877 0.16580 0.14001 28 4XY -0.17632 -0.20935 0.18620 0.12408 0.25211 29 4XZ 0.01368 -0.02554 0.28102 0.00345 -0.17231 30 4YZ -0.02382 -0.21623 0.22380 -0.06036 0.03201 31 3 C 1S 0.01667 -0.00145 0.03391 -0.04077 0.03494 32 2S 0.19950 -0.09417 0.61434 -0.15653 -0.14492 33 2PX 0.11348 0.00184 -0.06559 0.04712 0.20491 34 2PY 0.25833 0.05083 0.05431 0.04640 0.08993 35 2PZ -0.01607 0.02263 0.03691 0.04608 -0.02289 36 3S -0.68253 0.34348 -2.67397 1.13207 -0.78103 37 3PX 0.18792 -0.13004 1.01725 -0.44169 -0.15532 38 3PY -0.22407 -0.00774 -0.64797 -0.31605 -0.18613 39 3PZ 0.20937 -0.75587 -0.19833 0.10370 -0.09290 40 4XX 0.27832 -0.20054 -0.29463 0.24768 0.17755 41 4YY -0.26222 0.07860 0.16813 -0.40138 -0.03022 42 4ZZ -0.02927 0.14355 0.09877 0.16580 -0.14001 43 4XY 0.17632 0.20935 0.18620 -0.12408 0.25211 44 4XZ -0.01368 0.02554 0.28102 -0.00345 -0.17231 45 4YZ -0.02382 -0.21623 -0.22380 -0.06036 -0.03201 46 4 C 1S -0.00272 0.01425 -0.01573 0.02762 -0.00177 47 2S -0.28217 0.01456 -0.04587 0.24807 -0.31039 48 2PX -0.17400 0.01557 0.03469 -0.00104 -0.13023 49 2PY -0.02878 0.05923 0.12438 0.01180 -0.03143 50 2PZ 0.00237 -0.02305 0.02261 -0.00998 0.03574 51 3S 0.68362 -0.16764 1.61099 -0.90614 0.48929 52 3PX 0.41504 -0.17250 0.08017 -0.49713 0.31786 53 3PY 0.37973 0.22963 1.53379 -0.63709 0.52098 54 3PZ -0.11421 0.23673 -0.28806 0.13180 -0.12212 55 4XX 0.13974 0.22902 0.08510 -0.21002 0.29278 56 4YY 0.00482 -0.29107 -0.34312 0.01689 -0.26232 57 4ZZ -0.13066 0.07888 0.24586 0.25336 -0.05272 58 4XY 0.31459 0.04172 -0.23085 0.09712 0.29191 59 4XZ -0.06403 0.21691 -0.10312 -0.07580 -0.17903 60 4YZ -0.00634 0.27110 -0.09997 -0.01025 -0.11751 61 5 C 1S 0.00388 0.01495 0.02203 0.01172 -0.00582 62 2S -0.15083 -0.02182 0.16916 0.33531 0.16847 63 2PX 0.05291 0.02962 -0.10096 0.19345 0.07651 64 2PY -0.15612 0.04083 0.10315 -0.01172 0.19334 65 2PZ 0.00053 0.02147 0.01036 -0.04142 -0.04719 66 3S 0.03760 -0.34405 -2.38825 -0.41959 -0.45242 67 3PX -0.19049 0.09546 -0.91464 0.13595 -0.03211 68 3PY 0.11129 0.12890 -1.16681 0.29101 -0.13911 69 3PZ 0.05167 -0.10193 0.21191 -0.07569 0.03984 70 4XX -0.16952 -0.22548 -0.04242 -0.14823 -0.22874 71 4YY 0.31893 0.06053 -0.05781 -0.20281 0.19429 72 4ZZ -0.16039 0.17247 0.02056 0.44598 0.04151 73 4XY 0.11308 -0.21138 -0.08921 -0.05774 -0.09494 74 4XZ 0.04556 0.06605 -0.02657 0.11489 0.06878 75 4YZ -0.05922 0.15213 0.04488 0.01467 0.03008 76 6 C 1S 0.00388 0.01495 -0.02203 0.01172 0.00582 77 2S -0.15083 -0.02182 -0.16916 0.33531 -0.16847 78 2PX 0.05291 0.02962 0.10096 0.19345 -0.07651 79 2PY 0.15612 -0.04083 0.10315 0.01172 0.19334 80 2PZ -0.00053 -0.02147 0.01036 0.04142 -0.04719 81 3S 0.03760 -0.34405 2.38825 -0.41959 0.45242 82 3PX -0.19049 0.09546 0.91464 0.13595 0.03211 83 3PY -0.11129 -0.12890 -1.16681 -0.29101 -0.13911 84 3PZ -0.05167 0.10193 0.21191 0.07569 0.03984 85 4XX -0.16952 -0.22548 0.04242 -0.14823 0.22874 86 4YY 0.31893 0.06053 0.05781 -0.20281 -0.19429 87 4ZZ -0.16039 0.17247 -0.02056 0.44598 -0.04151 88 4XY -0.11308 0.21138 -0.08921 0.05774 -0.09494 89 4XZ -0.04556 -0.06605 -0.02657 -0.11489 0.06878 90 4YZ -0.05922 0.15213 -0.04488 0.01467 -0.03008 91 7 H 1S 0.05123 0.33889 -0.44181 -0.08144 -0.24913 92 2S 0.04327 0.06032 -0.34701 -0.14488 -0.08336 93 8 H 1S 0.02398 0.18105 -0.00943 -0.26498 -0.22377 94 2S -0.08694 0.11014 0.04745 0.05547 -0.01528 95 9 H 1S 0.12711 -0.27276 0.17378 -0.19098 0.16269 96 2S 0.11801 -0.26535 0.08150 -0.00506 -0.05666 97 10 H 1S 0.05123 0.33889 0.44181 -0.08144 0.24913 98 2S 0.04327 0.06032 0.34701 -0.14488 0.08336 99 11 H 1S -0.00331 0.33088 -0.00616 0.25255 0.22980 100 2S -0.07449 0.05207 -0.32287 0.12440 -0.02174 101 12 H 1S -0.00331 0.33088 0.00616 0.25255 -0.22980 102 2S -0.07449 0.05207 0.32287 0.12440 0.02174 103 13 H 1S 0.02398 0.18105 0.00943 -0.26498 0.22377 104 2S -0.08694 0.11014 -0.04745 0.05547 0.01528 105 14 H 1S 0.12711 -0.27276 -0.17378 -0.19098 -0.16269 106 2S 0.11801 -0.26535 -0.08150 -0.00506 0.05666 81 82 83 84 85 V V V V V Eigenvalues -- 1.94360 2.00715 2.03641 2.05497 2.18141 1 1 C 1S -0.00200 -0.01751 -0.02880 0.00461 0.02009 2 2S -0.01442 -0.55971 -0.43045 -0.29613 0.20555 3 2PX -0.08655 0.19235 -0.02766 -0.00731 -0.06763 4 2PY 0.07408 0.23237 0.15550 0.16606 -0.11810 5 2PZ -0.00597 0.02931 -0.05143 -0.06260 0.03405 6 3S 0.06388 0.96009 1.94409 0.23972 0.62942 7 3PX 0.20377 -0.26547 0.00211 -0.11208 0.09981 8 3PY 0.10701 -0.78364 -0.85626 -0.01999 -0.25054 9 3PZ -0.16667 0.20195 0.33089 -0.03722 0.26010 10 4XX -0.05134 0.10473 -0.06450 0.04083 -0.25599 11 4YY 0.22656 -0.01885 0.30117 0.13092 -0.03901 12 4ZZ -0.20279 -0.18479 -0.23682 -0.21067 0.41722 13 4XY 0.01007 0.17102 0.07605 -0.05622 -0.17623 14 4XZ -0.22193 0.14243 0.25767 -0.12160 -0.15166 15 4YZ 0.08658 -0.15932 -0.35447 0.09950 -0.29881 16 2 C 1S -0.02413 0.00921 0.03643 0.00402 0.01625 17 2S 0.32076 0.29482 0.33566 -0.18471 0.15062 18 2PX -0.08017 0.00347 0.04017 0.02340 -0.01949 19 2PY -0.11287 -0.19452 0.04076 0.06044 0.07692 20 2PZ -0.08546 0.01504 -0.03338 0.02254 0.00832 21 3S -0.09224 -0.55122 -1.84224 0.10516 -0.77876 22 3PX -0.01603 0.42315 0.61688 -0.25142 0.26309 23 3PY -0.02289 0.39318 0.23309 -0.01004 0.21880 24 3PZ 0.71426 -0.45515 -0.12959 -0.19263 -0.11202 25 4XX 0.00713 0.11004 0.09112 0.29145 0.07353 26 4YY -0.21913 -0.13020 0.14959 -0.02467 -0.03544 27 4ZZ 0.14734 0.02800 -0.25954 -0.26273 -0.03699 28 4XY -0.14585 0.01158 0.01285 -0.22753 0.25464 29 4XZ -0.09713 0.08792 -0.01325 -0.07058 0.05672 30 4YZ -0.29915 -0.23271 -0.26905 0.39195 -0.20980 31 3 C 1S -0.02413 0.00921 -0.03643 0.00402 -0.01625 32 2S 0.32076 0.29482 -0.33566 -0.18471 -0.15062 33 2PX -0.08017 0.00347 -0.04017 0.02340 0.01949 34 2PY 0.11287 0.19452 0.04076 -0.06044 0.07692 35 2PZ 0.08546 -0.01504 -0.03338 -0.02254 0.00832 36 3S -0.09224 -0.55122 1.84224 0.10516 0.77876 37 3PX -0.01603 0.42315 -0.61688 -0.25142 -0.26309 38 3PY 0.02289 -0.39318 0.23309 0.01004 0.21880 39 3PZ -0.71426 0.45515 -0.12959 0.19263 -0.11202 40 4XX 0.00713 0.11004 -0.09112 0.29145 -0.07353 41 4YY -0.21913 -0.13020 -0.14959 -0.02467 0.03544 42 4ZZ 0.14734 0.02800 0.25954 -0.26273 0.03699 43 4XY 0.14585 -0.01158 0.01285 0.22753 0.25464 44 4XZ 0.09713 -0.08792 -0.01325 0.07058 0.05672 45 4YZ -0.29915 -0.23271 0.26905 0.39195 0.20980 46 4 C 1S -0.00200 -0.01751 0.02880 0.00461 -0.02009 47 2S -0.01442 -0.55971 0.43045 -0.29613 -0.20555 48 2PX -0.08655 0.19235 0.02766 -0.00731 0.06763 49 2PY -0.07408 -0.23237 0.15550 -0.16606 -0.11810 50 2PZ 0.00597 -0.02931 -0.05143 0.06260 0.03405 51 3S 0.06388 0.96009 -1.94409 0.23972 -0.62942 52 3PX 0.20377 -0.26547 -0.00211 -0.11208 -0.09981 53 3PY -0.10701 0.78364 -0.85626 0.01999 -0.25054 54 3PZ 0.16667 -0.20195 0.33089 0.03722 0.26010 55 4XX -0.05134 0.10473 0.06450 0.04083 0.25599 56 4YY 0.22656 -0.01885 -0.30117 0.13092 0.03901 57 4ZZ -0.20279 -0.18479 0.23682 -0.21067 -0.41722 58 4XY -0.01007 -0.17102 0.07605 0.05622 -0.17623 59 4XZ 0.22193 -0.14243 0.25767 0.12160 -0.15166 60 4YZ 0.08658 -0.15932 0.35447 0.09950 0.29881 61 5 C 1S -0.01264 -0.01244 0.00364 0.00130 -0.03139 62 2S 0.10327 -0.05574 0.04844 0.28243 -0.54308 63 2PX -0.06700 -0.02828 0.08524 0.10421 -0.25662 64 2PY 0.10629 0.08196 0.06818 0.13926 0.06668 65 2PZ 0.00959 -0.01980 -0.01139 -0.00496 -0.02649 66 3S 0.27629 -0.44258 0.81158 -0.33524 1.71626 67 3PX -0.05786 0.02114 0.75738 -0.09502 1.10210 68 3PY -0.26339 -0.08939 -0.01889 -0.12010 0.63340 69 3PZ 0.08332 0.00212 -0.09827 0.03799 -0.26497 70 4XX 0.34268 0.14706 -0.20000 0.06948 0.15802 71 4YY -0.19764 -0.11748 0.00158 -0.21730 -0.00403 72 4ZZ -0.13927 -0.11534 0.23226 0.15349 -0.22315 73 4XY 0.20763 -0.45435 -0.12173 -0.22564 -0.12775 74 4XZ 0.01454 0.08790 -0.00198 -0.04717 -0.30358 75 4YZ 0.17359 -0.18890 0.00868 0.25125 0.09972 76 6 C 1S -0.01264 -0.01244 -0.00364 0.00130 0.03139 77 2S 0.10327 -0.05574 -0.04844 0.28243 0.54308 78 2PX -0.06700 -0.02828 -0.08524 0.10421 0.25662 79 2PY -0.10629 -0.08196 0.06818 -0.13926 0.06668 80 2PZ -0.00959 0.01980 -0.01139 0.00496 -0.02649 81 3S 0.27629 -0.44258 -0.81158 -0.33524 -1.71626 82 3PX -0.05786 0.02114 -0.75738 -0.09502 -1.10210 83 3PY 0.26339 0.08938 -0.01889 0.12010 0.63340 84 3PZ -0.08332 -0.00212 -0.09827 -0.03799 -0.26497 85 4XX 0.34268 0.14706 0.20000 0.06948 -0.15802 86 4YY -0.19764 -0.11748 -0.00158 -0.21730 0.00403 87 4ZZ -0.13927 -0.11534 -0.23226 0.15349 0.22315 88 4XY -0.20763 0.45435 -0.12173 0.22564 -0.12775 89 4XZ -0.01454 -0.08790 -0.00198 0.04717 -0.30358 90 4YZ 0.17359 -0.18890 -0.00868 0.25125 -0.09972 91 7 H 1S -0.20270 0.04582 -0.27015 -0.12291 0.01474 92 2S -0.05324 0.17858 0.24334 -0.01795 0.04322 93 8 H 1S 0.04772 -0.12995 -0.08782 0.10650 -0.15947 94 2S 0.12791 -0.17374 0.00663 0.03264 -0.01739 95 9 H 1S -0.28535 0.12112 -0.39656 0.21158 -0.12368 96 2S -0.13250 0.18250 -0.08715 -0.00638 -0.07152 97 10 H 1S -0.20270 0.04582 0.27015 -0.12291 -0.01474 98 2S -0.05324 0.17858 -0.24334 -0.01794 -0.04322 99 11 H 1S -0.31972 0.20541 0.25296 0.13693 0.02259 100 2S -0.02111 -0.01967 0.10172 -0.05710 0.33861 101 12 H 1S -0.31972 0.20541 -0.25296 0.13693 -0.02259 102 2S -0.02111 -0.01967 -0.10172 -0.05710 -0.33861 103 13 H 1S 0.04772 -0.12995 0.08782 0.10650 0.15947 104 2S 0.12791 -0.17374 -0.00663 0.03264 0.01739 105 14 H 1S -0.28535 0.12112 0.39656 0.21158 0.12368 106 2S -0.13250 0.18250 0.08715 -0.00638 0.07152 86 87 88 89 90 V V V V V Eigenvalues -- 2.18777 2.22655 2.23829 2.32795 2.38335 1 1 C 1S -0.00029 0.00587 -0.00566 0.03136 0.00839 2 2S -0.21307 0.05481 -0.11312 0.17106 0.18627 3 2PX -0.27831 -0.03582 -0.08526 -0.09049 -0.04914 4 2PY 0.04838 0.05057 -0.00145 -0.00606 -0.05268 5 2PZ -0.02718 0.03960 -0.00828 -0.05114 -0.01456 6 3S 0.77153 -1.07837 0.54693 -1.08687 -0.18986 7 3PX 0.22076 -0.22381 -0.17814 -0.12140 0.10720 8 3PY -0.56075 0.47307 -0.39767 0.47705 0.33018 9 3PZ 0.03429 0.01528 0.38230 -0.11958 -0.13072 10 4XX 0.09586 -0.00356 0.11544 -0.27222 -0.25975 11 4YY 0.01148 -0.12639 -0.15960 -0.01977 0.23029 12 4ZZ -0.02089 0.07225 0.07168 0.33595 0.06303 13 4XY -0.10273 0.29847 -0.00745 0.13420 -0.27570 14 4XZ 0.17593 -0.00080 -0.02000 0.37111 0.24689 15 4YZ 0.00450 -0.25278 -0.38915 0.24635 0.00885 16 2 C 1S 0.01185 -0.03454 0.00950 -0.05442 0.01764 17 2S -0.14505 -0.09118 -0.17739 -0.17309 -0.03270 18 2PX 0.07487 -0.08961 0.07977 -0.08887 0.01681 19 2PY -0.00081 -0.07329 -0.00191 -0.07846 0.04324 20 2PZ 0.01264 0.03266 0.02679 -0.07344 0.05749 21 3S -0.33822 1.19006 -0.06152 1.75916 -0.15339 22 3PX -0.05011 -0.64856 0.05538 -0.51669 0.05325 23 3PY -0.19531 -0.29571 0.06409 -0.48670 0.16924 24 3PZ 0.24911 -0.18095 -0.38260 -0.45604 0.15624 25 4XX -0.05185 -0.21673 0.06479 0.08238 -0.30607 26 4YY 0.26055 0.02010 0.20021 0.28283 -0.12369 27 4ZZ -0.20327 0.16171 -0.21742 -0.41610 0.47825 28 4XY -0.23654 -0.09282 0.05757 0.09951 -0.32466 29 4XZ 0.31792 0.57890 0.10217 0.25287 0.06628 30 4YZ -0.22197 0.15639 -0.15638 0.08718 -0.12387 31 3 C 1S 0.01185 0.03454 0.00950 0.05442 -0.01764 32 2S -0.14505 0.09118 -0.17739 0.17309 0.03270 33 2PX 0.07487 0.08961 0.07977 0.08887 -0.01681 34 2PY 0.00081 -0.07329 0.00191 -0.07846 0.04324 35 2PZ -0.01264 0.03266 -0.02679 -0.07344 0.05749 36 3S -0.33822 -1.19006 -0.06152 -1.75916 0.15339 37 3PX -0.05011 0.64856 0.05538 0.51669 -0.05325 38 3PY 0.19531 -0.29571 -0.06409 -0.48670 0.16924 39 3PZ -0.24911 -0.18095 0.38260 -0.45604 0.15624 40 4XX -0.05185 0.21673 0.06479 -0.08238 0.30607 41 4YY 0.26055 -0.02010 0.20021 -0.28283 0.12369 42 4ZZ -0.20327 -0.16171 -0.21742 0.41610 -0.47825 43 4XY 0.23654 -0.09282 -0.05757 0.09951 -0.32466 44 4XZ -0.31792 0.57890 -0.10217 0.25287 0.06628 45 4YZ -0.22197 -0.15639 -0.15638 -0.08718 0.12387 46 4 C 1S -0.00029 -0.00587 -0.00566 -0.03136 -0.00839 47 2S -0.21307 -0.05481 -0.11312 -0.17106 -0.18627 48 2PX -0.27831 0.03582 -0.08526 0.09049 0.04914 49 2PY -0.04838 0.05057 0.00145 -0.00606 -0.05268 50 2PZ 0.02718 0.03960 0.00828 -0.05114 -0.01456 51 3S 0.77153 1.07837 0.54693 1.08687 0.18986 52 3PX 0.22076 0.22381 -0.17814 0.12140 -0.10720 53 3PY 0.56075 0.47307 0.39767 0.47705 0.33018 54 3PZ -0.03429 0.01528 -0.38230 -0.11958 -0.13072 55 4XX 0.09586 0.00356 0.11544 0.27222 0.25975 56 4YY 0.01148 0.12639 -0.15960 0.01977 -0.23029 57 4ZZ -0.02089 -0.07225 0.07168 -0.33595 -0.06303 58 4XY 0.10273 0.29847 0.00745 0.13420 -0.27570 59 4XZ -0.17593 -0.00080 0.02000 0.37111 0.24689 60 4YZ 0.00450 0.25278 -0.38915 -0.24635 -0.00885 61 5 C 1S 0.01670 0.00046 0.01177 -0.01771 -0.00624 62 2S 0.31302 0.23348 0.16411 -0.10428 -0.04366 63 2PX -0.01354 0.12104 0.00812 -0.06679 -0.12716 64 2PY 0.19870 0.03174 0.11830 0.09843 0.13026 65 2PZ -0.05010 -0.01290 0.00667 0.07977 0.02844 66 3S -0.51298 -0.66786 -0.54127 0.11953 -0.42671 67 3PX -0.54740 -0.60474 -0.35912 -0.05000 0.02963 68 3PY -0.29317 -0.08343 0.00895 0.28416 -0.32079 69 3PZ -0.06507 -0.04166 0.47603 0.04131 0.11919 70 4XX 0.01465 -0.16452 0.02957 0.08661 -0.01591 71 4YY -0.30516 0.14965 -0.00433 0.08526 -0.03418 72 4ZZ 0.33430 0.04407 -0.01383 -0.19892 -0.08294 73 4XY 0.19328 0.02257 0.13192 0.02924 -0.27467 74 4XZ -0.16251 -0.21465 0.43927 0.28972 0.21006 75 4YZ -0.24011 -0.00483 0.41077 -0.24020 -0.10321 76 6 C 1S 0.01670 -0.00046 0.01177 0.01771 0.00624 77 2S 0.31302 -0.23348 0.16411 0.10428 0.04366 78 2PX -0.01354 -0.12104 0.00812 0.06679 0.12716 79 2PY -0.19870 0.03174 -0.11830 0.09843 0.13026 80 2PZ 0.05010 -0.01290 -0.00667 0.07977 0.02844 81 3S -0.51298 0.66786 -0.54127 -0.11953 0.42671 82 3PX -0.54740 0.60474 -0.35912 0.05000 -0.02963 83 3PY 0.29317 -0.08343 -0.00895 0.28416 -0.32079 84 3PZ 0.06507 -0.04166 -0.47603 0.04131 0.11919 85 4XX 0.01465 0.16452 0.02957 -0.08661 0.01591 86 4YY -0.30516 -0.14965 -0.00433 -0.08526 0.03418 87 4ZZ 0.33430 -0.04407 -0.01383 0.19892 0.08294 88 4XY -0.19328 0.02257 -0.13192 0.02924 -0.27467 89 4XZ 0.16251 -0.21465 -0.43927 0.28972 0.21006 90 4YZ -0.24011 0.00483 0.41077 0.24020 0.10321 91 7 H 1S 0.02650 0.02959 0.09445 0.04707 -0.17970 92 2S 0.16619 -0.08456 0.10476 -0.08584 -0.05635 93 8 H 1S 0.25387 0.34644 -0.09131 -0.06189 0.19757 94 2S 0.06091 -0.02144 -0.03717 -0.01444 -0.11694 95 9 H 1S 0.05758 0.26134 0.21002 -0.14928 0.28674 96 2S -0.11524 -0.12313 0.02763 -0.06284 -0.04711 97 10 H 1S 0.02650 -0.02959 0.09445 -0.04707 0.17970 98 2S 0.16619 0.08456 0.10476 0.08584 0.05635 99 11 H 1S -0.15825 -0.01701 0.00992 -0.04504 0.14118 100 2S -0.14139 -0.12574 -0.11859 0.06095 -0.10139 101 12 H 1S -0.15825 0.01701 0.00992 0.04504 -0.14118 102 2S -0.14139 0.12574 -0.11859 -0.06095 0.10139 103 13 H 1S 0.25387 -0.34644 -0.09131 0.06189 -0.19757 104 2S 0.06091 0.02144 -0.03717 0.01444 0.11694 105 14 H 1S 0.05758 -0.26134 0.21002 0.14928 -0.28674 106 2S -0.11524 0.12313 0.02763 0.06284 0.04711 91 92 93 94 95 V V V V V Eigenvalues -- 2.38947 2.52027 2.53031 2.55997 2.60914 1 1 C 1S 0.01671 -0.06072 0.03097 -0.05006 -0.04449 2 2S 0.10196 -0.20285 -0.02816 -0.21022 -0.21827 3 2PX 0.01444 0.04375 -0.26915 -0.02388 -0.13341 4 2PY 0.03038 -0.06318 0.05938 -0.05774 -0.03808 5 2PZ 0.02564 0.06616 -0.05067 -0.05652 -0.01002 6 3S -0.82230 2.01855 -0.16937 1.75287 2.67876 7 3PX 0.47798 0.25282 -0.20615 -0.05748 -0.30182 8 3PY 0.61145 -0.79609 -0.07332 -0.95333 -1.36867 9 3PZ -0.04364 0.15540 -0.04164 0.06397 0.07610 10 4XX -0.00888 0.05809 -0.09616 0.11883 0.00032 11 4YY -0.12587 0.41860 0.05848 0.15871 0.24925 12 4ZZ 0.09987 -0.50393 0.12982 -0.29092 -0.33026 13 4XY -0.01952 -0.21826 0.06034 0.08920 0.20045 14 4XZ 0.02152 -0.13948 -0.35901 0.54787 0.06428 15 4YZ -0.17302 -0.24535 0.04649 0.05912 -0.04036 16 2 C 1S -0.00101 0.04190 -0.03239 0.02562 0.04403 17 2S -0.06171 0.11257 0.05895 0.16530 0.13592 18 2PX -0.02547 0.10762 -0.08990 0.09219 0.06132 19 2PY 0.05200 -0.03668 -0.04378 -0.11968 0.11817 20 2PZ 0.00860 0.04705 -0.06213 0.01829 0.03562 21 3S -0.00290 -1.12369 0.44886 -0.84687 -1.92476 22 3PX -0.30003 0.62019 -0.26224 0.51361 0.36670 23 3PY -0.38329 -0.23137 0.15268 0.04276 0.54783 24 3PZ 0.40660 0.25495 -0.00796 -0.06204 0.35185 25 4XX -0.21036 -0.40140 0.16581 -0.20751 0.14768 26 4YY -0.25055 0.17351 0.14134 -0.01120 -0.25363 27 4ZZ 0.46893 0.27004 -0.41052 0.22409 0.16894 28 4XY -0.22226 0.09564 -0.55698 0.12135 -0.02597 29 4XZ 0.46916 -0.13592 -0.05903 0.02541 -0.03976 30 4YZ 0.34304 0.06201 0.13891 -0.06317 -0.21297 31 3 C 1S -0.00101 0.04190 0.03239 0.02562 -0.04403 32 2S -0.06171 0.11257 -0.05895 0.16530 -0.13592 33 2PX -0.02547 0.10762 0.08990 0.09219 -0.06132 34 2PY -0.05200 0.03668 -0.04378 0.11968 0.11817 35 2PZ -0.00860 -0.04705 -0.06213 -0.01829 0.03562 36 3S -0.00290 -1.12369 -0.44886 -0.84687 1.92476 37 3PX -0.30003 0.62019 0.26224 0.51361 -0.36670 38 3PY 0.38329 0.23137 0.15268 -0.04276 0.54783 39 3PZ -0.40660 -0.25495 -0.00796 0.06204 0.35185 40 4XX -0.21036 -0.40140 -0.16581 -0.20751 -0.14768 41 4YY -0.25055 0.17351 -0.14134 -0.01120 0.25363 42 4ZZ 0.46893 0.27004 0.41052 0.22409 -0.16894 43 4XY 0.22226 -0.09564 -0.55698 -0.12135 -0.02597 44 4XZ -0.46916 0.13592 -0.05903 -0.02541 -0.03976 45 4YZ 0.34304 0.06201 -0.13891 -0.06317 0.21297 46 4 C 1S 0.01671 -0.06072 -0.03097 -0.05006 0.04449 47 2S 0.10196 -0.20285 0.02816 -0.21022 0.21827 48 2PX 0.01444 0.04375 0.26915 -0.02388 0.13341 49 2PY -0.03038 0.06318 0.05938 0.05774 -0.03808 50 2PZ -0.02564 -0.06616 -0.05067 0.05652 -0.01002 51 3S -0.82230 2.01855 0.16937 1.75287 -2.67876 52 3PX 0.47798 0.25282 0.20615 -0.05748 0.30182 53 3PY -0.61145 0.79609 -0.07332 0.95333 -1.36867 54 3PZ 0.04364 -0.15540 -0.04164 -0.06397 0.07610 55 4XX -0.00888 0.05809 0.09616 0.11883 -0.00032 56 4YY -0.12587 0.41860 -0.05848 0.15871 -0.24925 57 4ZZ 0.09987 -0.50393 -0.12982 -0.29092 0.33026 58 4XY 0.01952 0.21826 0.06034 -0.08920 0.20045 59 4XZ -0.02152 0.13948 -0.35901 -0.54787 0.06428 60 4YZ -0.17302 -0.24535 -0.04649 0.05912 0.04036 61 5 C 1S -0.01098 0.02571 -0.03708 0.01861 -0.09936 62 2S -0.05735 0.14973 -0.06719 0.05954 -0.39068 63 2PX 0.04652 -0.00077 -0.02276 -0.13653 0.08218 64 2PY -0.02971 0.03697 0.18844 0.13348 0.16789 65 2PZ 0.01903 0.01658 -0.07645 -0.03240 -0.02678 66 3S 0.86089 -0.91922 1.08874 -0.96922 4.55880 67 3PX 0.39876 -0.51208 0.42810 -0.57027 1.70276 68 3PY -0.17486 0.06073 0.50706 0.02119 1.48743 69 3PZ -0.00395 0.09876 -0.11823 0.02054 -0.32041 70 4XX 0.18028 -0.25913 -0.22846 -0.25899 0.17450 71 4YY -0.03257 0.02818 0.39329 0.12039 0.50613 72 4ZZ -0.12681 0.26744 -0.20253 0.10635 -0.68187 73 4XY -0.02945 -0.04226 -0.23978 0.04689 0.28608 74 4XZ 0.08328 0.27900 -0.08177 -0.31732 -0.10630 75 4YZ 0.05041 -0.19125 0.00731 0.50375 -0.20992 76 6 C 1S -0.01098 0.02571 0.03708 0.01861 0.09936 77 2S -0.05735 0.14973 0.06719 0.05954 0.39068 78 2PX 0.04652 -0.00077 0.02276 -0.13653 -0.08218 79 2PY 0.02971 -0.03697 0.18844 -0.13348 0.16789 80 2PZ -0.01903 -0.01658 -0.07645 0.03240 -0.02678 81 3S 0.86089 -0.91922 -1.08874 -0.96922 -4.55880 82 3PX 0.39876 -0.51208 -0.42810 -0.57027 -1.70276 83 3PY 0.17486 -0.06073 0.50706 -0.02119 1.48743 84 3PZ 0.00395 -0.09876 -0.11823 -0.02054 -0.32041 85 4XX 0.18028 -0.25913 0.22846 -0.25899 -0.17450 86 4YY -0.03257 0.02818 -0.39329 0.12039 -0.50613 87 4ZZ -0.12681 0.26744 0.20253 0.10635 0.68187 88 4XY 0.02945 0.04226 -0.23978 -0.04689 0.28608 89 4XZ -0.08328 -0.27900 -0.08177 0.31732 -0.10630 90 4YZ 0.05041 -0.19125 -0.00731 0.50375 0.20992 91 7 H 1S -0.01053 -0.30506 -0.00104 -0.06847 -0.13933 92 2S -0.17471 0.25778 0.03700 0.25982 0.25045 93 8 H 1S 0.48785 0.10003 0.13941 -0.00075 0.01883 94 2S 0.04947 -0.08300 -0.07009 -0.11559 0.08886 95 9 H 1S -0.40719 -0.08140 -0.17960 -0.02679 -0.00589 96 2S 0.02631 -0.00347 0.11058 0.09866 0.02328 97 10 H 1S -0.01053 -0.30506 0.00104 -0.06847 0.13933 98 2S -0.17471 0.25778 -0.03700 0.25982 -0.25045 99 11 H 1S -0.06509 0.16488 0.16251 0.06036 -0.26609 100 2S 0.07629 -0.13150 0.10059 -0.14073 0.55699 101 12 H 1S -0.06509 0.16488 -0.16251 0.06036 0.26609 102 2S 0.07629 -0.13150 -0.10059 -0.14073 -0.55699 103 13 H 1S 0.48785 0.10003 -0.13941 -0.00075 -0.01883 104 2S 0.04947 -0.08300 0.07009 -0.11559 -0.08886 105 14 H 1S -0.40719 -0.08140 0.17960 -0.02679 0.00589 106 2S 0.02631 -0.00347 -0.11058 0.09866 -0.02328 96 97 98 99 100 V V V V V Eigenvalues -- 2.67932 2.69186 2.74447 2.94596 3.17490 1 1 C 1S -0.05540 -0.04868 -0.01040 0.00075 -0.04235 2 2S -0.03658 0.17422 -0.02885 -0.20469 0.07118 3 2PX -0.14508 -0.26493 0.33604 0.40732 -0.19730 4 2PY -0.19885 -0.19958 0.07904 0.19572 -0.08635 5 2PZ 0.01228 0.01304 0.02647 0.02101 -0.00513 6 3S 2.47000 1.09084 -0.24735 -0.62009 1.60217 7 3PX -0.07867 -0.46491 1.06728 1.32641 0.20357 8 3PY -0.93128 -0.43688 0.04527 -0.01371 -0.79286 9 3PZ 0.17283 0.04091 0.09425 0.26720 0.12217 10 4XX 0.20733 0.69292 0.20753 -0.12670 0.60749 11 4YY 0.20387 -0.40999 -0.35479 -0.05608 -0.49057 12 4ZZ -0.36963 -0.37157 0.02402 0.08759 -0.19476 13 4XY 0.02914 0.36438 -0.71636 -0.67277 -0.03182 14 4XZ 0.01007 -0.02198 0.13996 0.04594 0.16765 15 4YZ -0.12062 0.02324 0.00454 -0.10218 0.02277 16 2 C 1S -0.02142 0.01296 0.04021 0.00247 0.04093 17 2S 0.13741 -0.05118 -0.06130 -0.00528 0.03379 18 2PX 0.10114 0.07693 0.18149 0.12325 0.11875 19 2PY -0.24723 -0.08380 -0.09268 -0.14703 -0.06040 20 2PZ -0.05278 0.02015 0.04129 -0.00252 0.03274 21 3S -0.26340 -0.13124 -0.78769 -0.30383 -1.33060 22 3PX 0.54945 0.08245 0.40511 0.48231 0.35062 23 3PY -0.71772 0.08264 -0.28725 -0.69067 -0.00569 24 3PZ -0.03618 -0.11133 0.15987 -0.06733 0.17216 25 4XX -0.56401 0.12125 -0.18337 -0.33502 0.04200 26 4YY 0.60425 -0.17987 0.07472 0.32339 -0.06792 27 4ZZ -0.13352 0.13025 0.18106 0.00177 0.12511 28 4XY 0.09433 0.18077 0.34377 0.14869 0.35469 29 4XZ -0.10000 -0.11252 -0.20293 -0.08920 -0.04021 30 4YZ 0.35711 0.17955 0.05322 0.18034 0.00546 31 3 C 1S 0.02142 0.01296 0.04021 -0.00247 -0.04093 32 2S -0.13741 -0.05118 -0.06130 0.00528 -0.03379 33 2PX -0.10114 0.07693 0.18149 -0.12325 -0.11875 34 2PY -0.24723 0.08380 0.09268 -0.14703 -0.06040 35 2PZ -0.05278 -0.02015 -0.04129 -0.00252 0.03274 36 3S 0.26340 -0.13124 -0.78769 0.30383 1.33060 37 3PX -0.54945 0.08245 0.40511 -0.48231 -0.35062 38 3PY -0.71772 -0.08264 0.28725 -0.69067 -0.00569 39 3PZ -0.03618 0.11133 -0.15987 -0.06733 0.17216 40 4XX 0.56401 0.12125 -0.18337 0.33502 -0.04200 41 4YY -0.60425 -0.17987 0.07472 -0.32339 0.06792 42 4ZZ 0.13352 0.13025 0.18106 -0.00177 -0.12511 43 4XY 0.09433 -0.18077 -0.34377 0.14869 0.35469 44 4XZ -0.10000 0.11252 0.20293 -0.08920 -0.04021 45 4YZ -0.35711 0.17955 0.05322 -0.18034 -0.00546 46 4 C 1S 0.05540 -0.04868 -0.01040 -0.00075 0.04235 47 2S 0.03658 0.17422 -0.02885 0.20469 -0.07118 48 2PX 0.14508 -0.26493 0.33604 -0.40732 0.19730 49 2PY -0.19885 0.19958 -0.07904 0.19572 -0.08635 50 2PZ 0.01228 -0.01304 -0.02647 0.02101 -0.00513 51 3S -2.47000 1.09084 -0.24735 0.62009 -1.60217 52 3PX 0.07867 -0.46491 1.06728 -1.32641 -0.20357 53 3PY -0.93128 0.43688 -0.04527 -0.01371 -0.79286 54 3PZ 0.17283 -0.04091 -0.09425 0.26720 0.12217 55 4XX -0.20733 0.69292 0.20753 0.12670 -0.60749 56 4YY -0.20387 -0.40999 -0.35479 0.05608 0.49057 57 4ZZ 0.36963 -0.37157 0.02402 -0.08759 0.19476 58 4XY 0.02914 -0.36438 0.71636 -0.67277 -0.03182 59 4XZ 0.01007 0.02198 -0.13996 0.04594 0.16765 60 4YZ 0.12062 0.02324 0.00454 0.10218 -0.02277 61 5 C 1S -0.04302 0.02456 -0.02477 -0.00566 -0.06885 62 2S -0.17457 -0.14720 0.12654 -0.13323 0.12439 63 2PX 0.12399 -0.37527 0.23975 -0.30254 0.09641 64 2PY -0.13870 0.31755 -0.01363 0.35998 0.04083 65 2PZ -0.01317 -0.00275 -0.03286 -0.01329 -0.02556 66 3S 2.09033 -0.94233 1.05510 0.01378 2.08179 67 3PX 1.34355 -0.45167 0.44032 -0.82547 0.83756 68 3PY 0.04521 0.18408 -0.47834 1.51782 0.76031 69 3PZ -0.14127 0.05021 -0.03187 -0.18300 -0.17172 70 4XX 0.43870 -0.12545 0.52426 -0.62322 -0.35854 71 4YY -0.17996 -0.18101 -0.26213 0.51648 0.48602 72 4ZZ -0.31662 0.24978 -0.17406 0.05167 -0.32931 73 4XY -0.20399 0.44653 -0.15823 0.51974 -0.64362 74 4XZ -0.11672 0.06723 -0.11406 -0.02468 0.09505 75 4YZ 0.03522 -0.15388 0.02042 -0.11120 -0.10127 76 6 C 1S 0.04302 0.02456 -0.02477 0.00566 0.06885 77 2S 0.17457 -0.14720 0.12654 0.13323 -0.12439 78 2PX -0.12399 -0.37527 0.23975 0.30254 -0.09641 79 2PY -0.13870 -0.31755 0.01363 0.35998 0.04083 80 2PZ -0.01317 0.00275 0.03286 -0.01329 -0.02556 81 3S -2.09033 -0.94233 1.05510 -0.01378 -2.08179 82 3PX -1.34355 -0.45167 0.44032 0.82547 -0.83756 83 3PY 0.04521 -0.18408 0.47834 1.51782 0.76031 84 3PZ -0.14127 -0.05021 0.03187 -0.18300 -0.17172 85 4XX -0.43870 -0.12545 0.52426 0.62322 0.35854 86 4YY 0.17996 -0.18101 -0.26213 -0.51648 -0.48602 87 4ZZ 0.31662 0.24978 -0.17406 -0.05167 0.32931 88 4XY -0.20399 -0.44653 0.15823 0.51974 -0.64362 89 4XZ -0.11672 -0.06723 0.11406 -0.02467 0.09505 90 4YZ -0.03522 -0.15388 0.02042 0.11120 0.10127 91 7 H 1S -0.14757 0.19990 0.17535 0.03479 0.22476 92 2S 0.24601 -0.02001 -0.08335 0.02742 0.03529 93 8 H 1S 0.10333 -0.08783 -0.07748 0.01833 -0.04307 94 2S 0.03958 0.02027 -0.02455 -0.00970 0.14329 95 9 H 1S -0.06626 -0.01483 -0.01268 -0.03113 -0.01736 96 2S 0.02651 0.05399 -0.02063 -0.00312 -0.02254 97 10 H 1S 0.14757 0.19990 0.17535 -0.03479 -0.22476 98 2S -0.24601 -0.02001 -0.08335 -0.02742 -0.03529 99 11 H 1S -0.07208 -0.08629 -0.15646 -0.02818 0.29325 100 2S 0.27401 -0.03584 0.10992 0.01451 0.08908 101 12 H 1S 0.07208 -0.08629 -0.15646 0.02818 -0.29325 102 2S -0.27401 -0.03584 0.10992 -0.01451 -0.08908 103 13 H 1S -0.10333 -0.08783 -0.07748 -0.01833 0.04307 104 2S -0.03958 0.02027 -0.02455 0.00970 -0.14329 105 14 H 1S 0.06626 -0.01483 -0.01268 0.03113 0.01736 106 2S -0.02651 0.05399 -0.02063 0.00312 0.02254 101 102 103 104 105 V V V V V Eigenvalues -- 4.09921 4.16097 4.17207 4.37330 4.38662 1 1 C 1S -0.15424 -0.29764 -0.15022 -0.26763 -0.04993 2 2S 1.08276 1.85280 0.85751 1.52954 0.18194 3 2PX -0.09429 -0.00880 0.16063 0.03694 0.17079 4 2PY -0.06784 0.04938 0.06607 0.14314 0.07328 5 2PZ 0.00089 -0.01148 0.00393 -0.01663 0.01551 6 3S 0.22230 0.87026 0.68219 1.81963 0.47888 7 3PX 0.00211 -0.00410 -0.24112 0.06700 -0.25750 8 3PY 0.02901 -0.03267 -0.14487 -0.44801 -0.17134 9 3PZ 0.01189 0.00614 0.02046 0.08175 -0.02369 10 4XX -0.52891 -1.15413 -0.59309 -1.26208 -0.25502 11 4YY -0.60131 -1.15795 -0.61156 -1.03246 -0.19082 12 4ZZ -0.59618 -1.15499 -0.55077 -1.00191 -0.15761 13 4XY 0.04328 -0.03134 -0.15124 -0.00858 -0.14817 14 4XZ 0.00964 -0.00203 0.02212 -0.02881 0.01503 15 4YZ -0.00280 0.00713 -0.03446 0.01930 0.00297 16 2 C 1S -0.09182 -0.10198 -0.27309 0.21538 -0.24994 17 2S 0.56275 0.45019 1.48976 -1.14852 1.36345 18 2PX -0.04827 -0.04791 0.01424 -0.08877 0.02109 19 2PY -0.00805 0.06553 -0.01956 0.02438 0.06179 20 2PZ -0.00275 -0.02216 -0.01154 -0.00910 0.02084 21 3S 0.30116 0.59237 1.05837 -1.36809 1.65952 22 3PX 0.09426 0.02886 0.00747 0.27253 0.00209 23 3PY 0.08626 -0.16051 0.09274 -0.05034 -0.12195 24 3PZ -0.07184 0.04363 0.03896 -0.06535 -0.01082 25 4XX -0.31970 -0.24234 -1.00337 0.93026 -0.91209 26 4YY -0.31004 -0.37257 -0.91112 0.77930 -1.07318 27 4ZZ -0.35849 -0.38354 -1.05724 0.78602 -0.94061 28 4XY -0.04584 -0.07324 -0.03003 -0.10513 0.00160 29 4XZ 0.01899 0.03493 0.02542 0.04737 0.00440 30 4YZ 0.00736 -0.03446 0.03374 -0.07517 -0.06835 31 3 C 1S -0.09182 0.10198 -0.27309 0.21538 0.24994 32 2S 0.56275 -0.45019 1.48976 -1.14852 -1.36345 33 2PX -0.04827 0.04791 0.01424 -0.08877 -0.02109 34 2PY 0.00805 0.06553 0.01956 -0.02438 0.06179 35 2PZ 0.00275 -0.02216 0.01154 0.00910 0.02084 36 3S 0.30116 -0.59237 1.05837 -1.36809 -1.65952 37 3PX 0.09426 -0.02886 0.00747 0.27253 -0.00209 38 3PY -0.08626 -0.16051 -0.09274 0.05034 -0.12195 39 3PZ 0.07184 0.04363 -0.03896 0.06535 -0.01082 40 4XX -0.31970 0.24234 -1.00337 0.93026 0.91209 41 4YY -0.31004 0.37257 -0.91112 0.77930 1.07318 42 4ZZ -0.35849 0.38354 -1.05724 0.78602 0.94061 43 4XY 0.04584 -0.07324 0.03003 0.10513 0.00160 44 4XZ -0.01899 0.03493 -0.02542 -0.04737 0.00440 45 4YZ 0.00736 0.03446 0.03374 -0.07517 0.06835 46 4 C 1S -0.15424 0.29764 -0.15022 -0.26763 0.04993 47 2S 1.08276 -1.85280 0.85751 1.52954 -0.18194 48 2PX -0.09429 0.00880 0.16063 0.03694 -0.17079 49 2PY 0.06784 0.04938 -0.06607 -0.14314 0.07328 50 2PZ -0.00089 -0.01148 -0.00393 0.01663 0.01551 51 3S 0.22230 -0.87026 0.68219 1.81963 -0.47888 52 3PX 0.00211 0.00410 -0.24112 0.06700 0.25750 53 3PY -0.02901 -0.03267 0.14487 0.44801 -0.17134 54 3PZ -0.01189 0.00614 -0.02046 -0.08175 -0.02369 55 4XX -0.52891 1.15413 -0.59309 -1.26208 0.25502 56 4YY -0.60131 1.15795 -0.61156 -1.03246 0.19082 57 4ZZ -0.59618 1.15499 -0.55077 -1.00191 0.15761 58 4XY -0.04328 -0.03134 0.15124 0.00858 -0.14817 59 4XZ -0.00964 -0.00203 -0.02212 0.02881 0.01503 60 4YZ -0.00280 -0.00713 -0.03446 0.01930 -0.00297 61 5 C 1S -0.27963 0.13919 0.17575 0.08569 -0.24333 62 2S 1.84343 -0.90976 -0.92898 -0.44108 1.43541 63 2PX 0.00396 -0.10345 0.15546 0.14678 -0.11659 64 2PY 0.04557 0.14528 -0.06797 -0.10166 -0.06251 65 2PZ -0.00596 -0.00226 -0.00575 -0.00666 0.03071 66 3S 0.62374 -0.40993 -0.88282 -0.77979 1.70170 67 3PX -0.03368 -0.00591 -0.25715 -0.25135 0.31456 68 3PY -0.02298 -0.16194 0.04601 0.03369 0.16259 69 3PZ 0.00461 0.00351 0.04075 0.03647 -0.05839 70 4XX -1.12496 0.42554 0.75036 0.44641 -1.00282 71 4YY -0.99224 0.60424 0.59779 0.35784 -1.16254 72 4ZZ -1.08017 0.55318 0.67230 0.29697 -0.90421 73 4XY -0.00402 0.05636 -0.08099 -0.12157 0.10933 74 4XZ 0.00990 -0.00127 -0.00351 -0.01644 -0.01258 75 4YZ -0.02032 -0.02239 0.02345 0.01155 0.02996 76 6 C 1S -0.27963 -0.13919 0.17575 0.08569 0.24333 77 2S 1.84343 0.90976 -0.92898 -0.44108 -1.43541 78 2PX 0.00396 0.10345 0.15546 0.14678 0.11659 79 2PY -0.04557 0.14528 0.06797 0.10166 -0.06251 80 2PZ 0.00596 -0.00226 0.00575 0.00666 0.03071 81 3S 0.62374 0.40993 -0.88282 -0.77979 -1.70170 82 3PX -0.03368 0.00591 -0.25715 -0.25135 -0.31456 83 3PY 0.02298 -0.16194 -0.04601 -0.03369 0.16259 84 3PZ -0.00461 0.00351 -0.04075 -0.03647 -0.05839 85 4XX -1.12496 -0.42554 0.75036 0.44641 1.00282 86 4YY -0.99224 -0.60424 0.59779 0.35784 1.16254 87 4ZZ -1.08017 -0.55318 0.67230 0.29697 0.90421 88 4XY 0.00402 0.05636 0.08099 0.12157 0.10933 89 4XZ -0.00990 -0.00127 0.00351 0.01644 -0.01258 90 4YZ -0.02032 0.02239 0.02345 0.01155 -0.02996 91 7 H 1S 0.07922 0.12058 0.07728 0.08244 0.02683 92 2S -0.12292 -0.22120 -0.09178 -0.12081 -0.00691 93 8 H 1S 0.02288 0.02419 0.08231 -0.04595 0.02847 94 2S -0.15973 -0.08200 -0.26727 0.14748 -0.26726 95 9 H 1S 0.06571 -0.01927 0.09783 0.00334 -0.02178 96 2S -0.09994 0.17781 -0.32740 0.21302 0.29340 97 10 H 1S 0.07922 -0.12058 0.07728 0.08244 -0.02683 98 2S -0.12292 0.22120 -0.09178 -0.12081 0.00691 99 11 H 1S 0.12890 -0.05295 -0.06415 -0.03156 0.06773 100 2S -0.24046 0.07153 0.06757 0.04230 -0.14236 101 12 H 1S 0.12890 0.05295 -0.06415 -0.03156 -0.06773 102 2S -0.24046 -0.07153 0.06757 0.04230 0.14236 103 13 H 1S 0.02288 -0.02419 0.08231 -0.04595 -0.02847 104 2S -0.15973 0.08200 -0.26727 0.14748 0.26726 105 14 H 1S 0.06571 0.01927 0.09783 0.00334 0.02178 106 2S -0.09994 -0.17781 -0.32740 0.21302 -0.29340 106 V Eigenvalues -- 4.60242 1 1 C 1S 0.16089 2 2S -0.92108 3 2PX -0.09238 4 2PY -0.11559 5 2PZ 0.00896 6 3S -1.89205 7 3PX -0.06217 8 3PY 0.49221 9 3PZ -0.07187 10 4XX 0.91520 11 4YY 0.65584 12 4ZZ 0.57211 13 4XY 0.01871 14 4XZ 0.06603 15 4YZ 0.00214 16 2 C 1S -0.24732 17 2S 1.28129 18 2PX 0.05883 19 2PY 0.01889 20 2PZ 0.04634 21 3S 2.45932 22 3PX -0.23203 23 3PY -0.19084 24 3PZ -0.16297 25 4XX -0.99266 26 4YY -1.08152 27 4ZZ -0.87873 28 4XY 0.08129 29 4XZ -0.01537 30 4YZ -0.03348 31 3 C 1S 0.24732 32 2S -1.28129 33 2PX -0.05883 34 2PY 0.01889 35 2PZ 0.04634 36 3S -2.45932 37 3PX 0.23203 38 3PY -0.19084 39 3PZ -0.16297 40 4XX 0.99266 41 4YY 1.08152 42 4ZZ 0.87873 43 4XY 0.08129 44 4XZ -0.01537 45 4YZ 0.03348 46 4 C 1S -0.16089 47 2S 0.92108 48 2PX 0.09238 49 2PY -0.11559 50 2PZ 0.00896 51 3S 1.89205 52 3PX 0.06217 53 3PY 0.49221 54 3PZ -0.07187 55 4XX -0.91520 56 4YY -0.65584 57 4ZZ -0.57211 58 4XY 0.01871 59 4XZ 0.06603 60 4YZ -0.00214 61 5 C 1S 0.20181 62 2S -1.09517 63 2PX 0.15666 64 2PY 0.02337 65 2PZ -0.01228 66 3S -2.08013 67 3PX -0.55752 68 3PY -0.36124 69 3PZ 0.08319 70 4XX 0.86512 71 4YY 1.01231 72 4ZZ 0.71546 73 4XY -0.14876 74 4XZ 0.00524 75 4YZ -0.04613 76 6 C 1S -0.20181 77 2S 1.09517 78 2PX -0.15666 79 2PY 0.02337 80 2PZ -0.01228 81 3S 2.08013 82 3PX 0.55752 83 3PY -0.36124 84 3PZ 0.08319 85 4XX -0.86512 86 4YY -1.01231 87 4ZZ -0.71546 88 4XY -0.14876 89 4XZ 0.00524 90 4YZ 0.04613 91 7 H 1S -0.03558 92 2S 0.08995 93 8 H 1S -0.00601 94 2S -0.30359 95 9 H 1S 0.03138 96 2S 0.22426 97 10 H 1S 0.03558 98 2S -0.08995 99 11 H 1S -0.06611 100 2S 0.04924 101 12 H 1S 0.06611 102 2S -0.04924 103 13 H 1S 0.00601 104 2S 0.30359 105 14 H 1S -0.03138 106 2S -0.22426 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05313 2 2S -0.06409 0.32777 3 2PX 0.00430 -0.00281 0.41172 4 2PY -0.00009 -0.00464 0.01376 0.41497 5 2PZ 0.00048 0.00197 0.00968 -0.00841 0.33537 6 3S -0.16576 0.26498 -0.01310 0.00064 -0.01553 7 3PX -0.00465 0.01233 0.13751 0.00682 -0.01664 8 3PY -0.00397 0.01899 0.01665 0.13220 0.01652 9 3PZ 0.00022 -0.00076 -0.01350 0.01467 0.23472 10 4XX -0.01632 -0.00455 0.00067 -0.01249 0.00392 11 4YY -0.02057 0.00309 0.00098 0.02052 -0.00368 12 4ZZ -0.01143 -0.01566 0.00143 -0.00059 -0.00061 13 4XY -0.00033 0.00101 -0.01511 -0.00183 -0.00264 14 4XZ -0.00080 0.00160 0.00404 -0.00285 -0.00993 15 4YZ 0.00115 -0.00234 -0.00122 -0.00333 -0.00617 16 2 C 1S 0.01221 -0.02327 -0.05466 0.03102 -0.01533 17 2S -0.02211 0.03842 0.11187 -0.05945 0.03008 18 2PX 0.06186 -0.12891 -0.23806 0.12413 -0.05894 19 2PY -0.03123 0.06705 0.12849 -0.05790 0.01739 20 2PZ 0.01575 -0.03598 -0.06584 0.03735 0.02127 21 3S -0.00351 0.01922 0.12235 -0.09017 0.06168 22 3PX 0.01683 -0.04543 -0.11636 0.05906 -0.03345 23 3PY -0.00646 0.01669 0.06469 -0.02153 0.00187 24 3PZ 0.00376 -0.01163 -0.03640 0.01681 0.00352 25 4XX -0.00476 0.00855 -0.00027 -0.00905 0.00418 26 4YY 0.00012 -0.00120 -0.00038 0.00963 0.00067 27 4ZZ 0.00237 -0.00540 -0.00515 0.00313 -0.00622 28 4XY 0.00460 -0.00878 -0.01002 -0.00131 -0.00389 29 4XZ -0.00199 0.00363 0.00393 -0.00292 -0.00848 30 4YZ 0.00111 -0.00209 -0.00326 0.00049 0.00451 31 3 C 1S -0.00223 0.00477 0.00629 -0.00839 -0.00179 32 2S 0.00524 -0.01255 -0.01582 0.02148 0.00827 33 2PX -0.00543 0.01384 0.01925 -0.00873 0.00800 34 2PY 0.01137 -0.02859 -0.02525 0.03580 -0.00247 35 2PZ -0.00064 0.00217 -0.00292 0.00504 0.00302 36 3S 0.00176 -0.00521 -0.02945 0.04226 0.00725 37 3PX -0.00091 0.00218 0.01752 0.00749 0.03613 38 3PY 0.00802 -0.01687 -0.02037 0.03258 -0.01053 39 3PZ -0.00109 0.00005 -0.00087 0.01524 -0.00391 40 4XX -0.00031 0.00084 0.00008 -0.00034 0.00224 41 4YY -0.00063 0.00112 0.00329 -0.00230 0.00137 42 4ZZ 0.00050 -0.00126 -0.00095 0.00174 -0.00266 43 4XY 0.00163 -0.00368 -0.00784 0.00525 0.00002 44 4XZ -0.00019 0.00054 -0.00088 0.00020 0.00331 45 4YZ 0.00056 -0.00134 -0.00213 0.00168 0.00282 46 4 C 1S -0.00299 0.00560 0.00078 -0.00777 -0.00182 47 2S 0.00560 -0.01023 -0.00425 0.01543 0.00306 48 2PX 0.00078 -0.00425 -0.02387 0.00017 -0.02713 49 2PY 0.00777 -0.01543 -0.00017 0.02183 -0.01045 50 2PZ 0.00182 -0.00306 0.02713 -0.01045 -0.12467 51 3S 0.01823 -0.03409 0.03212 0.05497 0.03104 52 3PX 0.00022 -0.00105 -0.01907 -0.00876 -0.01825 53 3PY 0.00691 -0.01377 0.02561 0.01458 0.00747 54 3PZ 0.00146 -0.00240 0.02180 -0.01042 -0.11228 55 4XX -0.00036 0.00114 -0.00039 -0.00087 0.00093 56 4YY 0.00020 -0.00073 0.00104 0.00047 -0.00014 57 4ZZ -0.00016 0.00026 -0.00041 -0.00020 -0.00113 58 4XY -0.00017 0.00025 -0.00259 -0.00041 0.00044 59 4XZ -0.00014 0.00032 0.00029 0.00010 0.00205 60 4YZ -0.00002 0.00015 0.00013 -0.00014 0.00085 61 5 C 1S -0.00342 0.00763 -0.00762 -0.01187 0.00007 62 2S 0.00873 -0.01916 0.02418 0.03047 0.00099 63 2PX 0.00579 -0.01176 0.01416 0.00938 0.00698 64 2PY 0.01435 -0.03767 0.02909 0.04024 -0.00571 65 2PZ -0.00023 0.00249 -0.00765 -0.00852 -0.02426 66 3S -0.00020 -0.00607 -0.03172 0.04678 -0.02351 67 3PX -0.00647 0.01063 -0.03691 -0.02923 -0.01046 68 3PY 0.00592 -0.01667 -0.00137 0.04387 -0.01127 69 3PZ 0.00228 -0.00375 0.00429 -0.00471 -0.03395 70 4XX -0.00020 0.00087 -0.00132 -0.00096 -0.00141 71 4YY -0.00075 0.00134 -0.00398 -0.00316 0.00304 72 4ZZ 0.00008 -0.00011 0.00093 0.00017 -0.00213 73 4XY -0.00188 0.00392 -0.00624 -0.00582 -0.00214 74 4XZ 0.00038 -0.00070 0.00216 0.00039 -0.00313 75 4YZ -0.00004 0.00019 -0.00170 0.00151 0.01308 76 6 C 1S 0.01991 -0.03902 0.07174 0.04597 0.00326 77 2S -0.03985 0.06849 -0.14814 -0.09096 -0.00738 78 2PX -0.07471 0.14724 -0.21568 -0.15592 -0.04224 79 2PY -0.04258 0.08875 -0.15743 -0.06064 0.03242 80 2PZ -0.00069 0.00287 -0.04370 0.03085 0.29779 81 3S -0.00135 0.02397 -0.07064 -0.07894 0.00132 82 3PX -0.00851 0.03060 -0.02929 -0.03157 -0.02030 83 3PY -0.00856 0.01890 -0.07640 -0.00096 0.01927 84 3PZ 0.00148 0.00015 -0.02368 0.02261 0.20965 85 4XX -0.00319 0.00558 0.00506 -0.00958 -0.00047 86 4YY 0.00087 -0.00314 0.00209 0.01417 0.00058 87 4ZZ 0.00220 -0.00471 0.00537 0.00409 0.00050 88 4XY -0.00491 0.00947 -0.00966 0.00127 -0.00096 89 4XZ -0.00001 0.00010 0.00019 -0.00049 0.01131 90 4YZ -0.00039 0.00095 -0.00140 -0.00016 0.00827 91 7 H 1S -0.06055 0.11521 0.00269 0.26311 -0.02968 92 2S -0.01403 0.02925 -0.00747 0.23786 -0.02770 93 8 H 1S 0.00852 -0.01904 -0.03485 -0.00198 -0.00408 94 2S 0.01046 -0.02028 -0.06580 -0.00120 0.00348 95 9 H 1S 0.00241 -0.00619 -0.00207 0.00547 -0.01334 96 2S 0.00283 -0.00767 0.00241 0.00561 -0.05026 97 10 H 1S -0.00078 0.00090 0.00309 -0.00271 -0.00153 98 2S -0.00019 -0.00139 0.01250 -0.00026 0.00168 99 11 H 1S -0.00777 0.01764 -0.02472 -0.01921 -0.01137 100 2S -0.01286 0.02767 -0.05243 -0.04469 -0.01792 101 12 H 1S 0.01347 -0.02786 0.04295 0.00577 0.00633 102 2S 0.01784 -0.03186 0.09839 0.00530 0.01382 103 13 H 1S -0.00795 0.01945 0.02636 -0.01782 0.01345 104 2S -0.01033 0.02618 0.04133 -0.03839 -0.00062 105 14 H 1S 0.00788 -0.02238 -0.02390 0.01105 -0.01334 106 2S 0.01329 -0.02883 -0.03732 0.02392 -0.06124 6 7 8 9 10 6 3S 0.24458 7 3PX 0.00580 0.05309 8 3PY 0.00848 0.00658 0.04866 9 3PZ -0.00949 -0.01767 0.01653 0.16998 10 4XX -0.00511 -0.00031 -0.00359 0.00213 0.00136 11 4YY 0.00498 0.00087 0.00604 -0.00128 -0.00102 12 4ZZ -0.01153 -0.00017 -0.00113 -0.00076 0.00031 13 4XY 0.00153 -0.00385 -0.00137 -0.00123 -0.00010 14 4XZ 0.00220 0.00181 -0.00159 -0.00784 -0.00003 15 4YZ -0.00146 -0.00008 -0.00163 -0.00404 0.00012 16 2 C 1S 0.00441 -0.00497 0.00340 -0.00422 -0.00456 17 2S 0.01057 0.02098 -0.01584 0.01117 0.00744 18 2PX -0.11143 -0.07624 0.02075 -0.01866 0.00281 19 2PY 0.03695 0.06067 -0.00825 -0.00401 0.00845 20 2PZ -0.01167 -0.02814 -0.00128 -0.00353 -0.00408 21 3S -0.01029 0.01936 -0.02170 0.03076 0.00937 22 3PX -0.03076 -0.03663 0.00635 -0.00991 0.00038 23 3PY 0.00531 0.02813 -0.00346 -0.00574 0.00413 24 3PZ -0.00163 -0.01346 -0.00110 -0.00522 -0.00198 25 4XX 0.00620 0.00080 -0.00186 0.00293 0.00045 26 4YY -0.00041 -0.00008 0.00318 0.00184 -0.00040 27 4ZZ -0.00361 -0.00212 -0.00021 -0.00543 -0.00020 28 4XY -0.00835 -0.00392 -0.00164 -0.00218 0.00046 29 4XZ 0.00426 0.00164 -0.00133 -0.00682 -0.00034 30 4YZ -0.00158 -0.00211 0.00031 0.00332 -0.00022 31 3 C 1S 0.00076 0.00546 -0.00203 -0.00375 0.00045 32 2S -0.00607 -0.01155 0.00637 0.01111 -0.00121 33 2PX 0.01862 0.02884 0.00873 0.00729 -0.00007 34 2PY -0.03788 -0.03091 0.01424 0.00973 -0.00326 35 2PZ 0.01916 0.00585 -0.00781 0.00950 0.00012 36 3S 0.00759 -0.01880 0.01082 0.01320 -0.00216 37 3PX -0.00219 0.01523 0.01167 0.02593 0.00001 38 3PY -0.01999 -0.01402 0.01087 0.00035 -0.00235 39 3PZ 0.01061 0.00197 -0.00059 0.00179 -0.00039 40 4XX 0.00023 0.00134 0.00010 0.00185 0.00016 41 4YY 0.00126 0.00032 -0.00096 0.00139 0.00024 42 4ZZ -0.00179 -0.00052 0.00104 -0.00302 -0.00018 43 4XY -0.00332 -0.00386 0.00076 0.00070 0.00005 44 4XZ 0.00222 0.00029 -0.00030 0.00332 0.00004 45 4YZ -0.00113 -0.00192 0.00025 0.00209 -0.00011 46 4 C 1S 0.01823 0.00022 -0.00691 -0.00146 -0.00036 47 2S -0.03409 -0.00105 0.01377 0.00240 0.00114 48 2PX 0.03212 -0.01907 -0.02561 -0.02180 -0.00039 49 2PY -0.05497 0.00876 0.01458 -0.01042 0.00087 50 2PZ -0.03104 0.01825 0.00747 -0.11228 -0.00093 51 3S -0.06256 0.00913 0.02914 0.02139 0.00173 52 3PX 0.00913 -0.00654 -0.01169 -0.01433 0.00002 53 3PY -0.02914 0.01169 0.00946 0.00237 0.00017 54 3PZ -0.02139 0.01433 0.00237 -0.09737 -0.00070 55 4XX 0.00173 0.00002 -0.00017 0.00070 0.00015 56 4YY 0.00020 0.00010 -0.00029 0.00016 -0.00029 57 4ZZ 0.00109 -0.00026 -0.00045 -0.00099 -0.00001 58 4XY 0.00178 -0.00239 -0.00087 0.00047 0.00004 59 4XZ 0.00189 0.00039 -0.00058 0.00257 -0.00003 60 4YZ -0.00071 0.00019 0.00040 0.00006 0.00004 61 5 C 1S 0.00649 -0.00617 -0.00347 -0.00031 0.00135 62 2S -0.02469 0.01515 0.01356 0.00129 -0.00261 63 2PX -0.07731 0.03012 0.02537 0.00438 0.00042 64 2PY -0.02185 0.02519 -0.00753 -0.00206 -0.00511 65 2PZ -0.03257 -0.00661 0.01432 -0.04311 0.00085 66 3S 0.00395 -0.00203 0.00973 -0.01257 -0.00417 67 3PX -0.00582 -0.00390 -0.00583 -0.00801 0.00068 68 3PY -0.01089 0.00299 0.00571 -0.00683 -0.00277 69 3PZ -0.02887 0.00118 0.00927 -0.04233 0.00029 70 4XX 0.00069 -0.00160 -0.00006 -0.00142 0.00016 71 4YY 0.00177 -0.00092 -0.00152 0.00249 0.00008 72 4ZZ 0.00062 0.00020 -0.00030 -0.00148 0.00004 73 4XY 0.00646 -0.00275 -0.00297 -0.00165 -0.00016 74 4XZ -0.00203 0.00117 0.00059 -0.00307 0.00000 75 4YZ -0.00032 -0.00141 0.00120 0.00975 0.00011 76 6 C 1S -0.00924 0.01383 0.01021 0.00081 -0.00370 77 2S 0.04333 -0.03584 -0.03323 -0.00113 0.00601 78 2PX 0.14923 -0.06005 -0.05567 -0.02625 -0.00585 79 2PY 0.05122 -0.06641 0.00026 0.02236 0.00913 80 2PZ -0.02063 -0.03069 0.02949 0.20963 0.00099 81 3S -0.00469 -0.00816 -0.02299 0.00196 0.00640 82 3PX 0.02518 -0.00372 -0.00786 -0.01441 -0.00211 83 3PY 0.00666 -0.03009 0.00468 0.01559 0.00302 84 3PZ -0.01725 -0.01978 0.02194 0.14955 0.00156 85 4XX 0.00296 0.00134 -0.00183 -0.00130 0.00069 86 4YY -0.00202 0.00116 0.00410 0.00137 -0.00066 87 4ZZ -0.00328 0.00110 0.00136 0.00001 -0.00025 88 4XY 0.01131 -0.00340 -0.00027 -0.00009 -0.00061 89 4XZ -0.00128 -0.00048 0.00074 0.00786 0.00027 90 4YZ 0.00181 -0.00101 -0.00008 0.00677 0.00005 91 7 H 1S 0.10219 0.00869 0.08810 -0.00770 -0.01095 92 2S 0.03258 0.00147 0.07245 -0.00591 -0.01006 93 8 H 1S -0.03761 -0.00958 -0.00195 0.00471 0.00844 94 2S -0.03479 -0.01688 -0.00085 0.00991 0.00622 95 9 H 1S -0.01551 -0.00458 0.00868 -0.01588 -0.00101 96 2S -0.01634 -0.00049 0.00609 -0.04633 -0.00148 97 10 H 1S 0.01401 -0.00339 -0.00231 0.00015 -0.00104 98 2S 0.01503 0.00078 -0.00335 0.00295 -0.00223 99 11 H 1S 0.04372 -0.02445 -0.01099 -0.01063 0.00032 100 2S 0.05216 -0.03376 -0.02155 -0.01495 0.00121 101 12 H 1S -0.05372 0.01137 0.01056 0.00106 0.00898 102 2S -0.05766 0.02869 0.01473 0.00307 0.00730 103 13 H 1S 0.02904 0.02797 -0.00202 0.01084 0.00094 104 2S 0.03176 0.03429 -0.00881 -0.00008 0.00149 105 14 H 1S -0.01472 -0.01627 -0.00666 -0.02410 -0.00007 106 2S -0.01679 -0.01494 -0.00260 -0.05666 -0.00247 11 12 13 14 15 11 4YY 0.00182 12 4ZZ -0.00011 0.00093 13 4XY -0.00001 -0.00009 0.00094 14 4XZ -0.00012 0.00008 -0.00010 0.00074 15 4YZ -0.00018 0.00010 0.00009 0.00015 0.00022 16 2 C 1S 0.00097 0.00098 0.00431 -0.00163 0.00073 17 2S -0.00240 -0.00239 -0.00825 0.00292 -0.00133 18 2PX 0.00209 0.00379 0.01027 -0.00390 0.00214 19 2PY -0.01048 -0.00142 0.00208 0.00254 0.00036 20 2PZ 0.00026 0.00555 0.00283 0.00927 -0.00291 21 3S -0.00555 -0.00133 -0.00941 0.00201 -0.00141 22 3PX 0.00213 0.00105 0.00513 -0.00116 0.00122 23 3PY -0.00490 -0.00001 0.00025 0.00156 0.00042 24 3PZ 0.00029 0.00227 0.00175 0.00441 -0.00116 25 4XX -0.00058 -0.00044 0.00028 -0.00029 0.00004 26 4YY 0.00069 -0.00009 -0.00016 -0.00042 -0.00003 27 4ZZ 0.00002 0.00050 0.00026 0.00073 0.00000 28 4XY -0.00028 0.00026 0.00039 -0.00017 0.00020 29 4XZ 0.00011 -0.00002 -0.00013 0.00059 0.00008 30 4YZ 0.00016 0.00010 -0.00009 -0.00013 -0.00009 31 3 C 1S -0.00127 -0.00001 0.00105 0.00071 0.00016 32 2S 0.00281 -0.00027 -0.00217 -0.00173 -0.00015 33 2PX -0.00100 0.00035 0.00131 0.00049 -0.00033 34 2PY 0.00832 -0.00108 -0.00634 -0.00347 -0.00050 35 2PZ 0.00225 -0.00156 -0.00174 -0.00085 -0.00062 36 3S 0.00329 -0.00047 -0.00241 -0.00154 0.00000 37 3PX 0.00008 0.00009 0.00025 -0.00146 -0.00095 38 3PY 0.00476 -0.00042 -0.00212 -0.00165 0.00002 39 3PZ 0.00170 -0.00069 -0.00101 -0.00031 -0.00020 40 4XX -0.00025 -0.00003 0.00019 -0.00001 0.00002 41 4YY 0.00006 -0.00018 -0.00033 -0.00014 -0.00001 42 4ZZ -0.00004 0.00025 0.00017 0.00026 -0.00004 43 4XY 0.00016 0.00007 0.00023 -0.00020 0.00003 44 4XZ -0.00002 -0.00005 0.00005 -0.00004 0.00003 45 4YZ 0.00020 0.00007 -0.00018 0.00009 -0.00008 46 4 C 1S 0.00020 -0.00016 0.00017 0.00014 -0.00002 47 2S -0.00073 0.00026 -0.00025 -0.00032 0.00015 48 2PX 0.00104 -0.00041 0.00259 -0.00029 0.00013 49 2PY -0.00047 0.00020 -0.00041 0.00010 0.00014 50 2PZ 0.00014 0.00113 0.00044 0.00205 -0.00085 51 3S 0.00020 0.00109 -0.00178 -0.00189 -0.00071 52 3PX 0.00010 -0.00026 0.00239 -0.00039 0.00019 53 3PY 0.00029 0.00045 -0.00087 -0.00058 -0.00040 54 3PZ -0.00016 0.00099 0.00047 0.00257 -0.00006 55 4XX -0.00029 -0.00001 -0.00004 0.00003 0.00004 56 4YY 0.00050 -0.00005 0.00003 -0.00012 -0.00006 57 4ZZ -0.00005 0.00003 0.00004 0.00007 0.00001 58 4XY -0.00003 -0.00004 -0.00020 -0.00007 0.00000 59 4XZ 0.00012 -0.00007 -0.00007 0.00002 0.00006 60 4YZ -0.00006 0.00001 0.00000 -0.00006 -0.00009 61 5 C 1S -0.00181 -0.00012 -0.00101 0.00030 0.00018 62 2S 0.00416 0.00035 0.00188 -0.00066 -0.00047 63 2PX 0.00057 0.00015 0.00073 -0.00014 -0.00025 64 2PY 0.01029 -0.00027 0.00637 -0.00187 -0.00126 65 2PZ -0.00239 0.00079 0.00050 -0.00211 -0.00256 66 3S 0.00515 -0.00008 0.00439 -0.00016 -0.00017 67 3PX -0.00129 -0.00053 0.00213 0.00033 0.00030 68 3PY 0.00496 0.00006 0.00218 -0.00064 -0.00064 69 3PZ -0.00115 0.00084 0.00061 -0.00066 -0.00146 70 4XX -0.00035 0.00002 -0.00024 0.00005 0.00004 71 4YY 0.00009 -0.00015 0.00039 -0.00015 -0.00005 72 4ZZ -0.00010 0.00005 -0.00013 0.00013 0.00006 73 4XY -0.00009 -0.00016 0.00028 0.00003 0.00005 74 4XZ 0.00002 0.00006 -0.00002 0.00006 -0.00006 75 4YZ -0.00008 -0.00006 -0.00011 -0.00047 -0.00020 76 6 C 1S 0.00117 0.00233 -0.00470 -0.00011 -0.00034 77 2S -0.00317 -0.00500 0.00962 0.00002 0.00074 78 2PX -0.00023 -0.00660 0.01130 -0.00023 0.00103 79 2PY -0.01258 -0.00319 -0.00102 -0.00032 0.00051 80 2PZ 0.00047 -0.00162 0.00077 -0.01314 -0.00648 81 3S -0.00414 -0.00258 0.00664 -0.00043 0.00074 82 3PX 0.00012 -0.00121 0.00200 0.00011 0.00041 83 3PY -0.00363 -0.00085 0.00068 -0.00088 0.00000 84 3PZ -0.00034 -0.00117 -0.00034 -0.00928 -0.00420 85 4XX -0.00084 -0.00017 -0.00044 0.00027 0.00008 86 4YY 0.00101 0.00008 0.00007 -0.00017 -0.00012 87 4ZZ 0.00012 0.00031 -0.00035 -0.00003 -0.00005 88 4XY 0.00044 -0.00042 0.00043 -0.00010 -0.00006 89 4XZ -0.00022 -0.00003 -0.00010 -0.00032 -0.00021 90 4YZ -0.00007 -0.00007 -0.00010 -0.00019 -0.00004 91 7 H 1S 0.01635 -0.00588 -0.00028 -0.00070 -0.00269 92 2S 0.01521 -0.00220 0.00014 -0.00118 -0.00200 93 8 H 1S -0.00409 -0.00106 0.00263 -0.00334 0.00137 94 2S -0.00375 -0.00077 0.00461 -0.00442 0.00117 95 9 H 1S -0.00045 0.00142 0.00071 0.00099 0.00012 96 2S -0.00039 0.00197 0.00124 0.00303 0.00023 97 10 H 1S 0.00152 -0.00001 0.00020 -0.00033 -0.00022 98 2S 0.00311 -0.00011 0.00009 -0.00063 -0.00044 99 11 H 1S -0.00239 -0.00014 -0.00080 0.00034 0.00032 100 2S -0.00387 -0.00066 -0.00008 0.00060 0.00073 101 12 H 1S -0.00619 0.00104 -0.00380 0.00158 0.00051 102 2S -0.00587 0.00177 -0.00657 0.00156 0.00022 103 13 H 1S -0.00207 -0.00036 0.00085 0.00056 -0.00007 104 2S -0.00311 -0.00055 0.00082 0.00158 0.00051 105 14 H 1S -0.00049 0.00336 0.00020 0.00779 -0.00156 106 2S 0.00060 0.00378 0.00200 0.00756 -0.00057 16 17 18 19 20 16 2 C 1S 2.05057 17 2S -0.05344 0.30585 18 2PX -0.00246 0.00256 0.39556 19 2PY -0.00077 -0.00211 0.00743 0.38813 20 2PZ -0.00108 -0.00031 -0.00385 -0.00493 0.40177 21 3S -0.18477 0.28063 -0.03118 0.00019 -0.00988 22 3PX -0.00062 0.00741 0.18240 -0.00491 0.00583 23 3PY -0.00049 0.00215 0.00270 0.16843 0.00042 24 3PZ 0.00006 0.00074 0.00632 0.00228 0.18339 25 4XX -0.01692 -0.00270 -0.00125 0.01342 -0.01048 26 4YY -0.01551 -0.00532 0.00019 -0.01088 -0.00961 27 4ZZ -0.01777 -0.00063 0.00536 0.00067 0.02332 28 4XY -0.00145 0.00293 0.01749 0.00170 -0.00303 29 4XZ 0.00048 -0.00120 -0.00993 -0.00256 0.00724 30 4YZ 0.00039 -0.00101 -0.00317 -0.00988 0.00315 31 3 C 1S 0.01061 -0.01956 0.00319 0.06108 0.02042 32 2S -0.01956 0.03182 -0.00548 -0.12517 -0.04377 33 2PX 0.00319 -0.00548 0.01060 0.00320 0.00001 34 2PY -0.06108 0.12517 -0.00320 -0.28925 -0.09449 35 2PZ -0.02042 0.04377 -0.00001 -0.09449 -0.02771 36 3S 0.00428 0.00839 -0.01277 -0.13079 -0.03439 37 3PX 0.00179 -0.00374 0.00105 -0.00009 -0.01367 38 3PY -0.01381 0.03865 0.01098 -0.13132 -0.04406 39 3PZ -0.00541 0.01632 0.00106 -0.04873 -0.01342 40 4XX 0.00213 -0.00481 0.00088 0.00874 0.00055 41 4YY -0.00594 0.01055 0.00067 -0.00461 -0.00754 42 4ZZ 0.00144 -0.00369 0.00001 0.00346 0.00954 43 4XY -0.00018 0.00024 0.01091 0.00041 0.00018 44 4XZ -0.00013 0.00040 0.00159 -0.00050 -0.00050 45 4YZ -0.00299 0.00560 0.00010 -0.00758 0.00662 46 4 C 1S -0.00223 0.00524 -0.00543 -0.01137 0.00064 47 2S 0.00477 -0.01255 0.01384 0.02859 -0.00217 48 2PX 0.00629 -0.01582 0.01925 0.02525 0.00292 49 2PY 0.00839 -0.02148 0.00873 0.03580 0.00504 50 2PZ 0.00179 -0.00827 -0.00800 -0.00247 0.00302 51 3S 0.00076 -0.00607 0.01862 0.03788 -0.01916 52 3PX 0.00546 -0.01155 0.02884 0.03091 -0.00585 53 3PY 0.00203 -0.00637 -0.00873 0.01424 -0.00781 54 3PZ 0.00375 -0.01111 -0.00729 0.00973 0.00950 55 4XX 0.00045 -0.00121 -0.00007 0.00326 -0.00012 56 4YY -0.00127 0.00281 -0.00100 -0.00832 -0.00225 57 4ZZ -0.00001 -0.00027 0.00035 0.00108 0.00156 58 4XY -0.00105 0.00217 -0.00131 -0.00634 -0.00174 59 4XZ -0.00071 0.00173 -0.00049 -0.00347 -0.00085 60 4YZ 0.00016 -0.00015 -0.00033 0.00050 0.00062 61 5 C 1S -0.00323 0.00580 -0.00853 -0.00351 -0.00307 62 2S 0.00592 -0.01250 0.01652 0.00843 0.00419 63 2PX 0.00623 -0.01530 0.00873 0.02534 0.00375 64 2PY 0.00650 -0.01319 0.03228 -0.01534 0.00494 65 2PZ 0.00562 -0.01834 0.00147 0.02652 -0.00477 66 3S 0.01625 -0.02530 0.06699 0.01199 0.02932 67 3PX 0.00585 -0.00986 0.01636 0.00982 0.00983 68 3PY 0.00551 -0.00837 0.02695 -0.01483 0.01312 69 3PZ 0.00437 -0.01387 0.00105 0.02341 0.00249 70 4XX -0.00021 0.00007 -0.00095 0.00133 -0.00037 71 4YY -0.00011 0.00027 0.00122 -0.00232 -0.00042 72 4ZZ -0.00043 0.00045 -0.00054 0.00020 0.00036 73 4XY 0.00010 -0.00043 0.00071 -0.00070 0.00061 74 4XZ 0.00001 -0.00012 -0.00084 0.00016 0.00056 75 4YZ -0.00021 0.00048 -0.00005 -0.00046 -0.00148 76 6 C 1S -0.00312 0.00807 -0.01532 0.00184 -0.00171 77 2S 0.00694 -0.01698 0.03965 -0.00545 0.00612 78 2PX 0.01295 -0.03212 0.05300 -0.01040 0.01356 79 2PY 0.00056 -0.00486 0.01309 0.00431 -0.00377 80 2PZ 0.00009 -0.00284 0.00944 -0.00723 -0.03870 81 3S 0.00241 -0.01272 0.02977 0.02899 -0.02039 82 3PX 0.00391 -0.01215 0.00987 0.01273 -0.00659 83 3PY 0.00481 -0.00632 0.03815 0.00340 0.00508 84 3PZ -0.00126 0.00094 0.00358 -0.00551 -0.04352 85 4XX -0.00177 0.00368 -0.01074 0.00368 -0.00265 86 4YY 0.00119 -0.00205 0.00546 -0.00292 0.00143 87 4ZZ -0.00015 0.00032 0.00005 0.00037 0.00087 88 4XY 0.00086 -0.00179 0.00340 -0.00209 0.00098 89 4XZ -0.00044 0.00098 -0.00245 0.00052 0.00052 90 4YZ -0.00045 0.00102 -0.00071 -0.00097 -0.00032 91 7 H 1S 0.01202 -0.02528 0.03107 -0.03851 0.01158 92 2S 0.01433 -0.02648 0.06115 -0.07329 0.02266 93 8 H 1S -0.05326 0.10300 0.20350 0.13029 -0.11588 94 2S -0.00730 0.02274 0.17896 0.12030 -0.10761 95 9 H 1S 0.00783 -0.02115 -0.00457 0.01844 0.03023 96 2S 0.01042 -0.02381 -0.00250 0.03600 0.06879 97 10 H 1S -0.00571 0.01303 -0.00223 -0.03252 -0.00758 98 2S -0.00739 0.01756 -0.01259 -0.05582 -0.01176 99 11 H 1S -0.00130 0.00281 -0.00357 -0.00112 -0.00040 100 2S -0.00079 0.00228 -0.00012 -0.00155 0.00001 101 12 H 1S -0.00789 0.01661 -0.03641 0.01671 -0.00860 102 2S -0.01096 0.02277 -0.07313 0.02752 -0.01977 103 13 H 1S 0.00854 -0.01914 -0.01390 0.03183 -0.00469 104 2S 0.00994 -0.02050 -0.02658 0.06397 -0.00491 105 14 H 1S -0.05145 0.09940 0.03598 0.00301 0.26272 106 2S -0.00471 0.01826 0.02820 0.00218 0.23388 21 22 23 24 25 21 3S 0.28464 22 3PX -0.01364 0.09149 23 3PY 0.00276 -0.00265 0.07637 24 3PZ -0.00737 0.00748 0.00246 0.08499 25 4XX -0.00073 -0.00069 0.00512 -0.00453 0.00125 26 4YY -0.00468 0.00010 -0.00437 -0.00446 -0.00007 27 4ZZ -0.00041 0.00264 0.00063 0.01073 -0.00061 28 4XY 0.00201 0.00778 0.00115 -0.00097 0.00005 29 4XZ -0.00148 -0.00403 -0.00089 0.00330 -0.00032 30 4YZ -0.00033 -0.00156 -0.00414 0.00123 -0.00040 31 3 C 1S 0.00428 0.00179 0.01381 0.00541 0.00213 32 2S 0.00839 -0.00374 -0.03865 -0.01632 -0.00481 33 2PX -0.01277 0.00105 -0.01098 -0.00106 0.00088 34 2PY 0.13079 0.00009 -0.13132 -0.04873 -0.00874 35 2PZ 0.03439 0.01367 -0.04406 -0.01342 -0.00055 36 3S -0.01401 -0.00373 -0.03870 -0.01169 -0.00509 37 3PX -0.00373 -0.00506 -0.00687 -0.00776 0.00070 38 3PY 0.03870 0.00687 -0.05972 -0.02182 -0.00406 39 3PZ 0.01169 0.00776 -0.02182 -0.00667 -0.00071 40 4XX -0.00509 0.00070 0.00406 0.00071 0.00044 41 4YY 0.01087 0.00108 -0.00258 -0.00381 0.00007 42 4ZZ -0.00360 -0.00133 0.00157 0.00427 -0.00030 43 4XY 0.00032 0.00530 0.00037 0.00011 -0.00005 44 4XZ -0.00020 0.00197 -0.00030 -0.00007 0.00012 45 4YZ 0.00557 0.00064 -0.00320 0.00296 -0.00045 46 4 C 1S 0.00176 -0.00091 -0.00802 0.00109 -0.00031 47 2S -0.00521 0.00218 0.01687 -0.00005 0.00084 48 2PX -0.02945 0.01752 0.02037 0.00087 0.00008 49 2PY -0.04226 -0.00749 0.03258 0.01524 0.00034 50 2PZ -0.00725 -0.03613 -0.01053 -0.00391 -0.00224 51 3S 0.00759 -0.00219 0.01999 -0.01061 0.00023 52 3PX -0.01880 0.01523 0.01402 -0.00197 0.00134 53 3PY -0.01082 -0.01167 0.01087 -0.00059 -0.00010 54 3PZ -0.01320 -0.02593 0.00035 0.00179 -0.00185 55 4XX -0.00216 0.00001 0.00235 0.00039 0.00016 56 4YY 0.00329 0.00008 -0.00476 -0.00170 -0.00025 57 4ZZ -0.00047 0.00009 0.00042 0.00069 -0.00003 58 4XY 0.00241 -0.00025 -0.00212 -0.00101 -0.00019 59 4XZ 0.00154 0.00146 -0.00165 -0.00031 0.00001 60 4YZ 0.00000 -0.00095 -0.00002 0.00020 0.00002 61 5 C 1S 0.01567 -0.00531 -0.00237 -0.00334 0.00001 62 2S -0.02470 0.00750 0.00381 0.00503 -0.00031 63 2PX -0.02019 -0.01045 0.00806 0.00958 0.00090 64 2PY -0.04172 0.02385 -0.01453 0.00276 -0.00205 65 2PZ -0.00723 -0.03892 0.00436 -0.00817 0.00017 66 3S -0.05045 0.03750 0.00386 0.01886 -0.00015 67 3PX -0.01299 0.00516 0.00138 0.00754 0.00127 68 3PY -0.02137 0.01491 -0.00782 0.00652 -0.00182 69 3PZ -0.00866 -0.02664 0.00567 -0.00241 -0.00036 70 4XX 0.00059 -0.00094 0.00148 -0.00008 0.00005 71 4YY 0.00054 0.00118 -0.00193 -0.00053 0.00008 72 4ZZ 0.00064 -0.00013 0.00018 0.00008 -0.00007 73 4XY -0.00157 0.00124 -0.00043 0.00050 0.00019 74 4XZ 0.00004 -0.00161 -0.00024 0.00004 -0.00011 75 4YZ 0.00155 0.00002 -0.00035 -0.00078 0.00020 76 6 C 1S 0.00355 -0.00827 0.00376 -0.00054 -0.00158 77 2S -0.01731 0.02321 -0.00724 0.00400 0.00331 78 2PX -0.06518 0.04467 -0.02430 0.01846 0.00805 79 2PY 0.02791 -0.00747 0.00638 -0.00312 0.00401 80 2PZ 0.01814 -0.01081 -0.01525 -0.02332 0.00477 81 3S -0.00576 0.01024 0.00753 -0.00979 0.00338 82 3PX -0.02196 0.00654 0.00089 0.00135 0.00230 83 3PY 0.00021 0.01323 0.00392 0.00323 0.00126 84 3PZ 0.01885 -0.00856 -0.00936 -0.02404 0.00357 85 4XX 0.00611 -0.00569 0.00212 -0.00153 0.00025 86 4YY -0.00417 0.00317 -0.00128 0.00088 -0.00035 87 4ZZ 0.00040 -0.00045 0.00026 0.00026 -0.00019 88 4XY -0.00382 0.00308 -0.00186 0.00077 0.00024 89 4XZ 0.00247 -0.00164 0.00012 -0.00004 0.00013 90 4YZ 0.00149 0.00084 -0.00035 -0.00006 0.00015 91 7 H 1S -0.05736 0.02337 -0.01996 0.00749 -0.00364 92 2S -0.05471 0.03589 -0.03311 0.01157 -0.00593 93 8 H 1S 0.08508 0.09098 0.05637 -0.04696 0.00669 94 2S 0.01132 0.07653 0.05067 -0.04379 0.00717 95 9 H 1S -0.02490 -0.01426 0.01404 0.01516 -0.00219 96 2S -0.02503 -0.01357 0.01761 0.03147 -0.00271 97 10 H 1S 0.02706 0.00317 -0.02475 -0.01167 -0.00084 98 2S 0.02651 -0.00052 -0.03564 -0.01294 -0.00166 99 11 H 1S 0.00727 0.00118 0.00359 -0.00255 0.00054 100 2S 0.00706 0.00429 0.00347 -0.00141 0.00128 101 12 H 1S 0.04592 -0.03091 0.01899 -0.01016 -0.00182 102 2S 0.05237 -0.04998 0.02372 -0.01479 -0.00155 103 13 H 1S -0.03409 -0.00461 0.01481 0.00073 0.00217 104 2S -0.02874 -0.00835 0.02610 0.00046 0.00363 105 14 H 1S 0.08230 0.02282 0.00460 0.12137 -0.00790 106 2S 0.00454 0.01441 0.00363 0.10778 -0.00760 26 27 28 29 30 26 4YY 0.00120 27 4ZZ -0.00060 0.00192 28 4XY -0.00015 0.00012 0.00130 29 4XZ -0.00018 0.00048 -0.00044 0.00072 30 4YZ 0.00017 0.00020 -0.00022 0.00006 0.00058 31 3 C 1S -0.00594 0.00144 0.00018 0.00013 -0.00299 32 2S 0.01055 -0.00369 -0.00024 -0.00040 0.00560 33 2PX 0.00067 0.00001 -0.01091 -0.00159 0.00010 34 2PY 0.00461 -0.00346 0.00041 -0.00050 0.00758 35 2PZ 0.00754 -0.00954 0.00018 -0.00050 -0.00662 36 3S 0.01087 -0.00360 -0.00032 0.00020 0.00557 37 3PX 0.00108 -0.00133 -0.00530 -0.00197 0.00064 38 3PY 0.00258 -0.00157 0.00037 -0.00030 0.00320 39 3PZ 0.00381 -0.00427 0.00011 -0.00007 -0.00296 40 4XX 0.00007 -0.00030 0.00005 -0.00012 -0.00045 41 4YY 0.00006 -0.00052 0.00012 -0.00020 -0.00017 42 4ZZ -0.00052 0.00108 -0.00021 0.00024 0.00045 43 4XY -0.00012 0.00021 0.00092 -0.00027 -0.00003 44 4XZ 0.00020 -0.00024 -0.00027 -0.00016 -0.00009 45 4YZ -0.00017 0.00045 0.00003 0.00009 0.00035 46 4 C 1S -0.00063 0.00050 -0.00163 0.00019 0.00056 47 2S 0.00112 -0.00126 0.00368 -0.00054 -0.00134 48 2PX 0.00329 -0.00095 0.00784 0.00088 -0.00213 49 2PY 0.00230 -0.00174 0.00525 0.00020 -0.00168 50 2PZ -0.00137 0.00266 0.00002 0.00331 -0.00282 51 3S 0.00126 -0.00179 0.00332 -0.00222 -0.00113 52 3PX 0.00032 -0.00052 0.00386 -0.00029 -0.00192 53 3PY 0.00096 -0.00104 0.00076 -0.00030 -0.00025 54 3PZ -0.00139 0.00302 0.00070 0.00332 -0.00209 55 4XX 0.00024 -0.00018 -0.00005 -0.00004 -0.00011 56 4YY 0.00006 -0.00004 -0.00016 0.00002 0.00020 57 4ZZ -0.00018 0.00025 -0.00007 0.00005 0.00007 58 4XY 0.00033 -0.00017 0.00023 0.00005 0.00018 59 4XZ 0.00014 -0.00026 -0.00020 -0.00004 -0.00009 60 4YZ -0.00001 -0.00004 -0.00003 -0.00003 -0.00008 61 5 C 1S -0.00012 -0.00020 0.00007 0.00031 0.00023 62 2S 0.00027 0.00012 -0.00054 -0.00062 -0.00038 63 2PX -0.00110 -0.00042 -0.00064 -0.00081 -0.00046 64 2PY 0.00151 0.00054 0.00175 -0.00055 -0.00003 65 2PZ -0.00126 0.00117 0.00222 -0.00016 -0.00082 66 3S 0.00024 0.00176 0.00150 -0.00064 -0.00152 67 3PX -0.00129 0.00041 0.00093 0.00008 -0.00060 68 3PY 0.00108 0.00101 0.00185 -0.00007 -0.00007 69 3PZ -0.00138 0.00182 0.00151 0.00050 -0.00055 70 4XX 0.00007 -0.00007 0.00031 0.00008 -0.00009 71 4YY -0.00008 -0.00002 -0.00012 -0.00012 0.00012 72 4ZZ -0.00002 0.00011 -0.00003 0.00009 0.00000 73 4XY -0.00008 0.00003 0.00019 0.00011 -0.00002 74 4XZ -0.00004 0.00010 -0.00005 0.00009 -0.00008 75 4YZ 0.00015 -0.00037 -0.00006 -0.00042 0.00019 76 6 C 1S 0.00117 0.00005 -0.00073 0.00010 -0.00011 77 2S -0.00222 0.00021 0.00191 -0.00037 0.00005 78 2PX -0.00467 0.00041 0.00294 0.00152 -0.00034 79 2PY -0.00137 -0.00110 0.00151 -0.00125 0.00055 80 2PZ 0.00311 -0.00834 -0.00033 -0.01040 0.00398 81 3S -0.00237 -0.00059 0.00058 -0.00146 -0.00044 82 3PX -0.00123 -0.00019 0.00036 0.00042 -0.00055 83 3PY -0.00002 -0.00022 0.00232 -0.00152 -0.00015 84 3PZ 0.00269 -0.00688 -0.00036 -0.00757 0.00267 85 4XX -0.00020 -0.00024 -0.00032 0.00026 -0.00007 86 4YY 0.00035 0.00009 -0.00001 -0.00015 0.00004 87 4ZZ 0.00006 0.00009 0.00001 -0.00003 0.00000 88 4XY 0.00002 0.00002 0.00002 0.00003 0.00001 89 4XZ 0.00003 -0.00023 -0.00016 -0.00029 0.00015 90 4YZ 0.00008 -0.00023 -0.00012 -0.00021 0.00014 91 7 H 1S 0.00611 0.00047 -0.00406 0.00048 -0.00011 92 2S 0.00604 0.00182 -0.00132 -0.00023 0.00092 93 8 H 1S -0.00233 -0.00416 0.01194 -0.00867 -0.00607 94 2S -0.00107 -0.00471 0.01062 -0.00789 -0.00536 95 9 H 1S -0.00192 0.00683 -0.00141 0.00107 0.00619 96 2S -0.00489 0.00960 -0.00107 0.00275 0.00408 97 10 H 1S -0.00074 0.00070 -0.00194 -0.00002 0.00096 98 2S -0.00030 0.00054 -0.00307 0.00018 0.00190 99 11 H 1S -0.00002 0.00021 0.00097 0.00064 -0.00022 100 2S -0.00041 0.00004 0.00248 0.00096 -0.00046 101 12 H 1S 0.00044 -0.00032 -0.00115 0.00002 -0.00013 102 2S 0.00059 -0.00143 -0.00266 0.00053 -0.00024 103 13 H 1S 0.00466 -0.00388 -0.00635 -0.00076 -0.00238 104 2S 0.00156 -0.00333 -0.00595 0.00002 -0.00378 105 14 H 1S -0.00856 0.01708 0.00097 0.00438 0.00139 106 2S -0.00723 0.01663 0.00026 0.00555 0.00162 31 32 33 34 35 31 3 C 1S 2.05057 32 2S -0.05344 0.30585 33 2PX -0.00246 0.00256 0.39556 34 2PY 0.00077 0.00211 -0.00743 0.38813 35 2PZ 0.00108 0.00031 0.00385 -0.00493 0.40177 36 3S -0.18477 0.28063 -0.03118 -0.00019 0.00988 37 3PX -0.00062 0.00741 0.18240 0.00491 -0.00583 38 3PY 0.00049 -0.00215 -0.00270 0.16843 0.00042 39 3PZ -0.00006 -0.00074 -0.00632 0.00228 0.18339 40 4XX -0.01692 -0.00270 -0.00125 -0.01342 0.01048 41 4YY -0.01551 -0.00532 0.00019 0.01088 0.00961 42 4ZZ -0.01777 -0.00063 0.00536 -0.00067 -0.02332 43 4XY 0.00145 -0.00293 -0.01749 0.00170 -0.00303 44 4XZ -0.00048 0.00120 0.00993 -0.00256 0.00724 45 4YZ 0.00039 -0.00101 -0.00317 0.00988 -0.00315 46 4 C 1S 0.01221 -0.02211 0.06186 0.03123 -0.01575 47 2S -0.02327 0.03842 -0.12891 -0.06705 0.03598 48 2PX -0.05466 0.11187 -0.23806 -0.12849 0.06584 49 2PY -0.03102 0.05945 -0.12413 -0.05790 0.03735 50 2PZ 0.01533 -0.03008 0.05894 0.01739 0.02127 51 3S 0.00441 0.01057 -0.11143 -0.03695 0.01167 52 3PX -0.00497 0.02098 -0.07624 -0.06067 0.02814 53 3PY -0.00340 0.01584 -0.02075 -0.00825 -0.00128 54 3PZ 0.00422 -0.01117 0.01866 -0.00401 -0.00353 55 4XX -0.00456 0.00744 0.00281 -0.00845 0.00408 56 4YY 0.00097 -0.00240 0.00209 0.01048 -0.00026 57 4ZZ 0.00098 -0.00239 0.00379 0.00142 -0.00555 58 4XY -0.00431 0.00825 -0.01027 0.00208 0.00283 59 4XZ 0.00163 -0.00292 0.00390 0.00254 0.00927 60 4YZ 0.00073 -0.00133 0.00214 -0.00036 0.00291 61 5 C 1S -0.00312 0.00807 -0.01532 -0.00184 0.00171 62 2S 0.00694 -0.01698 0.03965 0.00545 -0.00612 63 2PX 0.01295 -0.03212 0.05300 0.01040 -0.01356 64 2PY -0.00056 0.00486 -0.01309 0.00431 -0.00377 65 2PZ -0.00009 0.00284 -0.00944 -0.00723 -0.03870 66 3S 0.00241 -0.01272 0.02977 -0.02899 0.02039 67 3PX 0.00391 -0.01215 0.00987 -0.01273 0.00659 68 3PY -0.00481 0.00632 -0.03815 0.00340 0.00508 69 3PZ 0.00126 -0.00094 -0.00358 -0.00551 -0.04352 70 4XX -0.00177 0.00368 -0.01074 -0.00368 0.00265 71 4YY 0.00119 -0.00205 0.00546 0.00292 -0.00143 72 4ZZ -0.00015 0.00032 0.00005 -0.00037 -0.00087 73 4XY -0.00086 0.00179 -0.00340 -0.00209 0.00098 74 4XZ 0.00044 -0.00098 0.00245 0.00052 0.00052 75 4YZ -0.00045 0.00102 -0.00071 0.00097 0.00032 76 6 C 1S -0.00323 0.00580 -0.00853 0.00351 0.00307 77 2S 0.00592 -0.01250 0.01652 -0.00843 -0.00419 78 2PX 0.00623 -0.01530 0.00873 -0.02534 -0.00375 79 2PY -0.00650 0.01319 -0.03228 -0.01534 0.00494 80 2PZ -0.00562 0.01834 -0.00147 0.02652 -0.00477 81 3S 0.01625 -0.02530 0.06699 -0.01199 -0.02932 82 3PX 0.00585 -0.00986 0.01636 -0.00982 -0.00983 83 3PY -0.00551 0.00837 -0.02695 -0.01483 0.01312 84 3PZ -0.00437 0.01387 -0.00105 0.02341 0.00249 85 4XX -0.00021 0.00007 -0.00095 -0.00133 0.00037 86 4YY -0.00011 0.00027 0.00122 0.00232 0.00042 87 4ZZ -0.00043 0.00045 -0.00054 -0.00020 -0.00036 88 4XY -0.00010 0.00043 -0.00071 -0.00070 0.00061 89 4XZ -0.00001 0.00012 0.00084 0.00016 0.00056 90 4YZ -0.00021 0.00048 -0.00005 0.00046 0.00148 91 7 H 1S -0.00571 0.01303 -0.00223 0.03252 0.00758 92 2S -0.00739 0.01756 -0.01259 0.05582 0.01176 93 8 H 1S 0.00854 -0.01914 -0.01390 -0.03183 0.00469 94 2S 0.00994 -0.02050 -0.02658 -0.06397 0.00491 95 9 H 1S -0.05145 0.09940 0.03598 -0.00301 -0.26272 96 2S -0.00471 0.01826 0.02820 -0.00218 -0.23388 97 10 H 1S 0.01202 -0.02528 0.03107 0.03851 -0.01158 98 2S 0.01433 -0.02648 0.06115 0.07329 -0.02266 99 11 H 1S -0.00789 0.01661 -0.03641 -0.01671 0.00860 100 2S -0.01096 0.02277 -0.07313 -0.02752 0.01977 101 12 H 1S -0.00130 0.00281 -0.00357 0.00112 0.00040 102 2S -0.00079 0.00228 -0.00012 0.00155 -0.00001 103 13 H 1S -0.05326 0.10300 0.20350 -0.13029 0.11588 104 2S -0.00730 0.02274 0.17896 -0.12030 0.10761 105 14 H 1S 0.00783 -0.02115 -0.00457 -0.01844 -0.03023 106 2S 0.01042 -0.02381 -0.00250 -0.03600 -0.06879 36 37 38 39 40 36 3S 0.28464 37 3PX -0.01364 0.09149 38 3PY -0.00276 0.00265 0.07637 39 3PZ 0.00737 -0.00748 0.00246 0.08499 40 4XX -0.00073 -0.00069 -0.00512 0.00453 0.00125 41 4YY -0.00468 0.00010 0.00437 0.00446 -0.00007 42 4ZZ -0.00041 0.00264 -0.00063 -0.01073 -0.00061 43 4XY -0.00201 -0.00778 0.00115 -0.00097 -0.00005 44 4XZ 0.00148 0.00403 -0.00089 0.00330 0.00032 45 4YZ -0.00033 -0.00156 0.00414 -0.00123 -0.00040 46 4 C 1S -0.00351 0.01683 0.00646 -0.00376 -0.00476 47 2S 0.01922 -0.04543 -0.01669 0.01163 0.00855 48 2PX 0.12235 -0.11636 -0.06469 0.03640 -0.00027 49 2PY 0.09017 -0.05906 -0.02153 0.01681 0.00905 50 2PZ -0.06168 0.03345 0.00187 0.00352 -0.00418 51 3S -0.01029 -0.03076 -0.00531 0.00163 0.00620 52 3PX 0.01936 -0.03663 -0.02813 0.01346 0.00080 53 3PY 0.02170 -0.00635 -0.00346 -0.00110 0.00186 54 3PZ -0.03076 0.00991 -0.00574 -0.00522 -0.00293 55 4XX 0.00937 0.00038 -0.00413 0.00198 0.00045 56 4YY -0.00555 0.00213 0.00490 -0.00029 -0.00058 57 4ZZ -0.00133 0.00105 0.00001 -0.00227 -0.00044 58 4XY 0.00941 -0.00513 0.00025 0.00175 -0.00028 59 4XZ -0.00201 0.00116 0.00156 0.00441 0.00029 60 4YZ -0.00141 0.00122 -0.00042 0.00116 0.00004 61 5 C 1S 0.00355 -0.00827 -0.00376 0.00054 -0.00158 62 2S -0.01731 0.02321 0.00724 -0.00400 0.00331 63 2PX -0.06518 0.04467 0.02430 -0.01846 0.00805 64 2PY -0.02791 0.00747 0.00638 -0.00312 -0.00401 65 2PZ -0.01814 0.01081 -0.01525 -0.02332 -0.00477 66 3S -0.00576 0.01024 -0.00753 0.00979 0.00338 67 3PX -0.02196 0.00654 -0.00089 -0.00135 0.00230 68 3PY -0.00021 -0.01323 0.00392 0.00323 -0.00126 69 3PZ -0.01885 0.00856 -0.00936 -0.02404 -0.00357 70 4XX 0.00611 -0.00569 -0.00212 0.00153 0.00025 71 4YY -0.00417 0.00317 0.00128 -0.00088 -0.00035 72 4ZZ 0.00040 -0.00045 -0.00026 -0.00026 -0.00019 73 4XY 0.00382 -0.00308 -0.00186 0.00077 -0.00024 74 4XZ -0.00247 0.00164 0.00012 -0.00004 -0.00013 75 4YZ 0.00149 0.00084 0.00035 0.00006 0.00015 76 6 C 1S 0.01567 -0.00531 0.00237 0.00334 0.00001 77 2S -0.02470 0.00750 -0.00381 -0.00503 -0.00031 78 2PX -0.02019 -0.01045 -0.00806 -0.00958 0.00090 79 2PY 0.04172 -0.02385 -0.01453 0.00276 0.00205 80 2PZ 0.00723 0.03892 0.00436 -0.00817 -0.00017 81 3S -0.05045 0.03750 -0.00386 -0.01886 -0.00015 82 3PX -0.01299 0.00516 -0.00138 -0.00754 0.00127 83 3PY 0.02137 -0.01491 -0.00782 0.00652 0.00182 84 3PZ 0.00866 0.02664 0.00567 -0.00241 0.00036 85 4XX 0.00059 -0.00094 -0.00148 0.00008 0.00005 86 4YY 0.00054 0.00118 0.00193 0.00053 0.00008 87 4ZZ 0.00064 -0.00013 -0.00018 -0.00008 -0.00007 88 4XY 0.00157 -0.00124 -0.00043 0.00050 -0.00019 89 4XZ -0.00004 0.00161 -0.00024 0.00004 0.00011 90 4YZ 0.00155 0.00002 0.00035 0.00078 0.00020 91 7 H 1S 0.02706 0.00317 0.02475 0.01167 -0.00084 92 2S 0.02651 -0.00052 0.03564 0.01294 -0.00166 93 8 H 1S -0.03409 -0.00461 -0.01481 -0.00073 0.00217 94 2S -0.02874 -0.00835 -0.02610 -0.00046 0.00363 95 9 H 1S 0.08230 0.02282 -0.00460 -0.12137 -0.00790 96 2S 0.00454 0.01441 -0.00363 -0.10778 -0.00760 97 10 H 1S -0.05736 0.02337 0.01996 -0.00749 -0.00364 98 2S -0.05471 0.03589 0.03311 -0.01157 -0.00593 99 11 H 1S 0.04592 -0.03091 -0.01899 0.01016 -0.00182 100 2S 0.05237 -0.04998 -0.02372 0.01479 -0.00155 101 12 H 1S 0.00727 0.00118 -0.00359 0.00255 0.00054 102 2S 0.00706 0.00429 -0.00347 0.00141 0.00128 103 13 H 1S 0.08508 0.09098 -0.05637 0.04696 0.00669 104 2S 0.01132 0.07653 -0.05067 0.04379 0.00717 105 14 H 1S -0.02490 -0.01426 -0.01404 -0.01516 -0.00219 106 2S -0.02503 -0.01357 -0.01761 -0.03147 -0.00271 41 42 43 44 45 41 4YY 0.00120 42 4ZZ -0.00060 0.00192 43 4XY 0.00015 -0.00012 0.00130 44 4XZ 0.00018 -0.00048 -0.00044 0.00072 45 4YZ 0.00017 0.00020 0.00022 -0.00006 0.00058 46 4 C 1S 0.00012 0.00237 -0.00460 0.00199 0.00111 47 2S -0.00120 -0.00540 0.00878 -0.00363 -0.00209 48 2PX -0.00038 -0.00515 0.01002 -0.00393 -0.00326 49 2PY -0.00963 -0.00313 -0.00131 -0.00292 -0.00049 50 2PZ -0.00067 0.00622 -0.00389 -0.00848 -0.00451 51 3S -0.00041 -0.00361 0.00835 -0.00426 -0.00158 52 3PX -0.00008 -0.00212 0.00392 -0.00164 -0.00211 53 3PY -0.00318 0.00021 -0.00164 -0.00133 -0.00031 54 3PZ -0.00184 0.00543 -0.00218 -0.00682 -0.00332 55 4XX -0.00040 -0.00020 -0.00046 0.00034 -0.00022 56 4YY 0.00069 0.00002 0.00028 -0.00011 0.00016 57 4ZZ -0.00009 0.00050 -0.00026 0.00002 0.00010 58 4XY 0.00016 -0.00026 0.00039 -0.00013 0.00009 59 4XZ 0.00042 -0.00073 -0.00017 0.00059 0.00013 60 4YZ -0.00003 0.00000 -0.00020 -0.00008 -0.00009 61 5 C 1S 0.00117 0.00005 0.00073 -0.00010 -0.00011 62 2S -0.00222 0.00021 -0.00191 0.00037 0.00005 63 2PX -0.00467 0.00041 -0.00294 -0.00152 -0.00034 64 2PY 0.00137 0.00110 0.00151 -0.00125 -0.00055 65 2PZ -0.00311 0.00834 -0.00033 -0.01040 -0.00398 66 3S -0.00237 -0.00059 -0.00058 0.00146 -0.00044 67 3PX -0.00123 -0.00019 -0.00036 -0.00042 -0.00055 68 3PY 0.00002 0.00022 0.00232 -0.00152 0.00015 69 3PZ -0.00269 0.00688 -0.00036 -0.00757 -0.00267 70 4XX -0.00020 -0.00024 0.00032 -0.00026 -0.00007 71 4YY 0.00035 0.00009 0.00001 0.00015 0.00004 72 4ZZ 0.00006 0.00009 -0.00001 0.00003 0.00000 73 4XY -0.00002 -0.00002 0.00002 0.00003 -0.00001 74 4XZ -0.00003 0.00023 -0.00016 -0.00029 -0.00015 75 4YZ 0.00008 -0.00023 0.00012 0.00021 0.00014 76 6 C 1S -0.00012 -0.00020 -0.00007 -0.00031 0.00023 77 2S 0.00027 0.00012 0.00054 0.00062 -0.00038 78 2PX -0.00110 -0.00042 0.00064 0.00081 -0.00046 79 2PY -0.00151 -0.00054 0.00175 -0.00055 0.00003 80 2PZ 0.00126 -0.00117 0.00222 -0.00016 0.00082 81 3S 0.00024 0.00176 -0.00150 0.00064 -0.00152 82 3PX -0.00129 0.00041 -0.00093 -0.00008 -0.00060 83 3PY -0.00108 -0.00101 0.00185 -0.00007 0.00007 84 3PZ 0.00138 -0.00182 0.00151 0.00050 0.00055 85 4XX 0.00007 -0.00007 -0.00031 -0.00008 -0.00009 86 4YY -0.00008 -0.00002 0.00012 0.00012 0.00012 87 4ZZ -0.00002 0.00011 0.00003 -0.00009 0.00000 88 4XY 0.00008 -0.00003 0.00019 0.00011 0.00002 89 4XZ 0.00004 -0.00010 -0.00005 0.00009 0.00008 90 4YZ 0.00015 -0.00037 0.00006 0.00042 0.00019 91 7 H 1S -0.00074 0.00070 0.00194 0.00002 0.00096 92 2S -0.00030 0.00054 0.00307 -0.00018 0.00190 93 8 H 1S 0.00466 -0.00388 0.00635 0.00076 -0.00238 94 2S 0.00156 -0.00333 0.00595 -0.00002 -0.00378 95 9 H 1S -0.00856 0.01708 -0.00097 -0.00438 0.00139 96 2S -0.00723 0.01663 -0.00026 -0.00555 0.00162 97 10 H 1S 0.00611 0.00047 0.00406 -0.00048 -0.00011 98 2S 0.00604 0.00182 0.00132 0.00023 0.00092 99 11 H 1S 0.00044 -0.00032 0.00115 -0.00002 -0.00013 100 2S 0.00059 -0.00143 0.00266 -0.00053 -0.00024 101 12 H 1S -0.00002 0.00021 -0.00097 -0.00064 -0.00022 102 2S -0.00041 0.00004 -0.00248 -0.00096 -0.00046 103 13 H 1S -0.00233 -0.00416 -0.01194 0.00867 -0.00607 104 2S -0.00107 -0.00471 -0.01062 0.00789 -0.00536 105 14 H 1S -0.00192 0.00683 0.00141 -0.00107 0.00619 106 2S -0.00489 0.00960 0.00107 -0.00275 0.00408 46 47 48 49 50 46 4 C 1S 2.05313 47 2S -0.06409 0.32777 48 2PX 0.00430 -0.00281 0.41172 49 2PY 0.00009 0.00464 -0.01376 0.41497 50 2PZ -0.00048 -0.00197 -0.00968 -0.00841 0.33537 51 3S -0.16576 0.26498 -0.01310 -0.00064 0.01553 52 3PX -0.00465 0.01233 0.13751 -0.00682 0.01664 53 3PY 0.00397 -0.01899 -0.01665 0.13220 0.01652 54 3PZ -0.00022 0.00076 0.01350 0.01467 0.23472 55 4XX -0.01632 -0.00455 0.00067 0.01249 -0.00392 56 4YY -0.02057 0.00309 0.00098 -0.02052 0.00368 57 4ZZ -0.01143 -0.01566 0.00143 0.00059 0.00061 58 4XY 0.00033 -0.00101 0.01511 -0.00183 -0.00264 59 4XZ 0.00080 -0.00160 -0.00404 -0.00285 -0.00993 60 4YZ 0.00115 -0.00234 -0.00122 0.00333 0.00617 61 5 C 1S 0.01991 -0.03902 0.07174 -0.04597 -0.00326 62 2S -0.03985 0.06849 -0.14814 0.09096 0.00738 63 2PX -0.07471 0.14724 -0.21568 0.15592 0.04224 64 2PY 0.04258 -0.08875 0.15743 -0.06064 0.03242 65 2PZ 0.00069 -0.00287 0.04370 0.03085 0.29779 66 3S -0.00135 0.02397 -0.07064 0.07894 -0.00132 67 3PX -0.00851 0.03060 -0.02929 0.03157 0.02030 68 3PY 0.00856 -0.01890 0.07640 -0.00096 0.01927 69 3PZ -0.00148 -0.00015 0.02368 0.02261 0.20965 70 4XX -0.00319 0.00558 0.00506 0.00958 0.00047 71 4YY 0.00087 -0.00314 0.00209 -0.01417 -0.00058 72 4ZZ 0.00220 -0.00471 0.00537 -0.00409 -0.00050 73 4XY 0.00491 -0.00947 0.00966 0.00127 -0.00096 74 4XZ 0.00001 -0.00010 -0.00019 -0.00049 0.01131 75 4YZ -0.00039 0.00095 -0.00140 0.00016 -0.00827 76 6 C 1S -0.00342 0.00763 -0.00762 0.01187 -0.00007 77 2S 0.00873 -0.01916 0.02418 -0.03047 -0.00099 78 2PX 0.00579 -0.01176 0.01416 -0.00938 -0.00698 79 2PY -0.01435 0.03767 -0.02909 0.04024 -0.00571 80 2PZ 0.00023 -0.00249 0.00765 -0.00852 -0.02426 81 3S -0.00020 -0.00607 -0.03172 -0.04678 0.02351 82 3PX -0.00647 0.01063 -0.03691 0.02923 0.01046 83 3PY -0.00592 0.01667 0.00137 0.04387 -0.01127 84 3PZ -0.00228 0.00375 -0.00429 -0.00471 -0.03395 85 4XX -0.00020 0.00087 -0.00132 0.00096 0.00141 86 4YY -0.00075 0.00134 -0.00398 0.00316 -0.00304 87 4ZZ 0.00008 -0.00011 0.00093 -0.00017 0.00213 88 4XY 0.00188 -0.00392 0.00624 -0.00582 -0.00214 89 4XZ -0.00038 0.00070 -0.00216 0.00039 -0.00313 90 4YZ -0.00004 0.00019 -0.00170 -0.00151 -0.01308 91 7 H 1S -0.00078 0.00090 0.00309 0.00271 0.00153 92 2S -0.00019 -0.00139 0.01250 0.00026 -0.00168 93 8 H 1S -0.00795 0.01945 0.02636 0.01782 -0.01345 94 2S -0.01033 0.02618 0.04133 0.03839 0.00062 95 9 H 1S 0.00788 -0.02238 -0.02390 -0.01105 0.01334 96 2S 0.01329 -0.02883 -0.03732 -0.02392 0.06124 97 10 H 1S -0.06055 0.11521 0.00269 -0.26311 0.02968 98 2S -0.01403 0.02925 -0.00747 -0.23786 0.02770 99 11 H 1S 0.01347 -0.02786 0.04295 -0.00577 -0.00633 100 2S 0.01784 -0.03186 0.09839 -0.00530 -0.01382 101 12 H 1S -0.00777 0.01764 -0.02472 0.01921 0.01137 102 2S -0.01286 0.02767 -0.05243 0.04469 0.01792 103 13 H 1S 0.00852 -0.01904 -0.03485 0.00198 0.00408 104 2S 0.01046 -0.02028 -0.06580 0.00120 -0.00348 105 14 H 1S 0.00241 -0.00619 -0.00207 -0.00547 0.01334 106 2S 0.00283 -0.00767 0.00241 -0.00561 0.05026 51 52 53 54 55 51 3S 0.24458 52 3PX 0.00580 0.05309 53 3PY -0.00848 -0.00658 0.04866 54 3PZ 0.00949 0.01767 0.01653 0.16998 55 4XX -0.00511 -0.00031 0.00359 -0.00213 0.00136 56 4YY 0.00498 0.00087 -0.00604 0.00128 -0.00102 57 4ZZ -0.01153 -0.00017 0.00113 0.00076 0.00031 58 4XY -0.00153 0.00385 -0.00137 -0.00123 0.00010 59 4XZ -0.00220 -0.00181 -0.00159 -0.00784 0.00003 60 4YZ -0.00146 -0.00008 0.00163 0.00404 0.00012 61 5 C 1S -0.00924 0.01383 -0.01021 -0.00081 -0.00370 62 2S 0.04333 -0.03584 0.03323 0.00113 0.00601 63 2PX 0.14923 -0.06005 0.05567 0.02625 -0.00585 64 2PY -0.05122 0.06641 0.00026 0.02236 -0.00913 65 2PZ 0.02063 0.03069 0.02949 0.20963 -0.00099 66 3S -0.00469 -0.00816 0.02299 -0.00196 0.00640 67 3PX 0.02518 -0.00372 0.00786 0.01441 -0.00211 68 3PY -0.00666 0.03009 0.00468 0.01559 -0.00302 69 3PZ 0.01725 0.01978 0.02194 0.14955 -0.00156 70 4XX 0.00296 0.00134 0.00183 0.00130 0.00069 71 4YY -0.00202 0.00116 -0.00410 -0.00137 -0.00066 72 4ZZ -0.00328 0.00110 -0.00136 -0.00001 -0.00025 73 4XY -0.01131 0.00340 -0.00027 -0.00009 0.00061 74 4XZ 0.00128 0.00048 0.00074 0.00786 -0.00027 75 4YZ 0.00181 -0.00101 0.00008 -0.00677 0.00005 76 6 C 1S 0.00649 -0.00617 0.00347 0.00031 0.00135 77 2S -0.02469 0.01515 -0.01356 -0.00129 -0.00261 78 2PX -0.07731 0.03012 -0.02537 -0.00438 0.00042 79 2PY 0.02185 -0.02519 -0.00753 -0.00206 0.00511 80 2PZ 0.03257 0.00661 0.01432 -0.04311 -0.00085 81 3S 0.00395 -0.00203 -0.00973 0.01257 -0.00417 82 3PX -0.00582 -0.00390 0.00583 0.00801 0.00068 83 3PY 0.01089 -0.00299 0.00571 -0.00683 0.00277 84 3PZ 0.02887 -0.00118 0.00927 -0.04233 -0.00029 85 4XX 0.00069 -0.00160 0.00006 0.00142 0.00016 86 4YY 0.00177 -0.00092 0.00152 -0.00249 0.00008 87 4ZZ 0.00062 0.00020 0.00030 0.00148 0.00004 88 4XY -0.00646 0.00275 -0.00297 -0.00165 0.00016 89 4XZ 0.00203 -0.00117 0.00059 -0.00307 0.00000 90 4YZ -0.00032 -0.00141 -0.00120 -0.00975 0.00011 91 7 H 1S 0.01401 -0.00339 0.00231 -0.00015 -0.00104 92 2S 0.01503 0.00078 0.00335 -0.00295 -0.00223 93 8 H 1S 0.02904 0.02797 0.00202 -0.01084 0.00094 94 2S 0.03176 0.03429 0.00881 0.00008 0.00149 95 9 H 1S -0.01472 -0.01627 0.00666 0.02410 -0.00007 96 2S -0.01679 -0.01494 0.00260 0.05666 -0.00247 97 10 H 1S 0.10219 0.00869 -0.08810 0.00770 -0.01095 98 2S 0.03258 0.00147 -0.07245 0.00591 -0.01006 99 11 H 1S -0.05372 0.01137 -0.01056 -0.00106 0.00898 100 2S -0.05766 0.02869 -0.01473 -0.00307 0.00730 101 12 H 1S 0.04372 -0.02445 0.01099 0.01063 0.00032 102 2S 0.05216 -0.03376 0.02155 0.01495 0.00121 103 13 H 1S -0.03761 -0.00958 0.00195 -0.00471 0.00844 104 2S -0.03479 -0.01688 0.00085 -0.00991 0.00622 105 14 H 1S -0.01551 -0.00458 -0.00868 0.01588 -0.00101 106 2S -0.01634 -0.00049 -0.00609 0.04633 -0.00148 56 57 58 59 60 56 4YY 0.00182 57 4ZZ -0.00011 0.00093 58 4XY 0.00001 0.00009 0.00094 59 4XZ 0.00012 -0.00008 -0.00010 0.00074 60 4YZ -0.00018 0.00010 -0.00009 -0.00015 0.00022 61 5 C 1S 0.00117 0.00233 0.00470 0.00011 -0.00034 62 2S -0.00317 -0.00500 -0.00962 -0.00002 0.00074 63 2PX -0.00023 -0.00660 -0.01130 0.00023 0.00103 64 2PY 0.01258 0.00319 -0.00102 -0.00032 -0.00051 65 2PZ -0.00047 0.00162 0.00077 -0.01314 0.00648 66 3S -0.00414 -0.00258 -0.00664 0.00043 0.00074 67 3PX 0.00012 -0.00121 -0.00200 -0.00011 0.00041 68 3PY 0.00363 0.00085 0.00068 -0.00088 0.00000 69 3PZ 0.00034 0.00117 -0.00034 -0.00928 0.00420 70 4XX -0.00084 -0.00017 0.00044 -0.00027 0.00008 71 4YY 0.00101 0.00008 -0.00007 0.00017 -0.00012 72 4ZZ 0.00012 0.00031 0.00035 0.00003 -0.00005 73 4XY -0.00044 0.00042 0.00043 -0.00010 0.00006 74 4XZ 0.00022 0.00003 -0.00010 -0.00032 0.00021 75 4YZ -0.00007 -0.00007 0.00010 0.00019 -0.00004 76 6 C 1S -0.00181 -0.00012 0.00101 -0.00030 0.00018 77 2S 0.00416 0.00035 -0.00188 0.00066 -0.00047 78 2PX 0.00057 0.00015 -0.00073 0.00014 -0.00025 79 2PY -0.01029 0.00027 0.00637 -0.00187 0.00126 80 2PZ 0.00239 -0.00079 0.00050 -0.00211 0.00256 81 3S 0.00515 -0.00008 -0.00439 0.00016 -0.00017 82 3PX -0.00129 -0.00053 -0.00213 -0.00033 0.00030 83 3PY -0.00496 -0.00006 0.00218 -0.00064 0.00064 84 3PZ 0.00115 -0.00084 0.00061 -0.00066 0.00146 85 4XX -0.00035 0.00002 0.00024 -0.00005 0.00004 86 4YY 0.00009 -0.00015 -0.00039 0.00015 -0.00005 87 4ZZ -0.00010 0.00005 0.00013 -0.00013 0.00006 88 4XY 0.00009 0.00016 0.00028 0.00003 -0.00005 89 4XZ -0.00002 -0.00006 -0.00002 0.00006 0.00006 90 4YZ -0.00008 -0.00006 0.00011 0.00047 -0.00020 91 7 H 1S 0.00152 -0.00001 -0.00020 0.00033 -0.00022 92 2S 0.00311 -0.00011 -0.00009 0.00063 -0.00044 93 8 H 1S -0.00207 -0.00036 -0.00085 -0.00056 -0.00007 94 2S -0.00311 -0.00055 -0.00082 -0.00158 0.00051 95 9 H 1S -0.00049 0.00336 -0.00020 -0.00779 -0.00156 96 2S 0.00060 0.00378 -0.00200 -0.00756 -0.00057 97 10 H 1S 0.01635 -0.00588 0.00028 0.00070 -0.00269 98 2S 0.01521 -0.00220 -0.00014 0.00118 -0.00200 99 11 H 1S -0.00619 0.00104 0.00380 -0.00158 0.00051 100 2S -0.00587 0.00177 0.00657 -0.00156 0.00022 101 12 H 1S -0.00239 -0.00014 0.00080 -0.00034 0.00032 102 2S -0.00387 -0.00066 0.00008 -0.00060 0.00073 103 13 H 1S -0.00409 -0.00106 -0.00263 0.00334 0.00137 104 2S -0.00375 -0.00077 -0.00461 0.00442 0.00117 105 14 H 1S -0.00045 0.00142 -0.00071 -0.00099 0.00012 106 2S -0.00039 0.00197 -0.00124 -0.00303 0.00023 61 62 63 64 65 61 5 C 1S 2.05262 62 2S -0.06340 0.32805 63 2PX -0.00157 0.00759 0.42456 64 2PY 0.00385 -0.00258 -0.00644 0.40688 65 2PZ 0.00006 -0.00097 -0.01072 -0.00625 0.33770 66 3S -0.15761 0.24441 -0.03499 0.01795 -0.00653 67 3PX 0.01090 -0.03469 0.10897 0.00553 0.00531 68 3PY -0.00081 -0.00411 -0.00593 0.13534 0.01201 69 3PZ -0.00068 0.00359 0.01111 0.01574 0.22773 70 4XX -0.01972 0.00166 -0.00647 -0.01472 0.00496 71 4YY -0.01713 -0.00341 -0.00229 0.01425 -0.00272 72 4ZZ -0.01161 -0.01540 0.00000 0.00059 -0.00118 73 4XY -0.00177 0.00267 -0.01800 -0.00039 0.00244 74 4XZ 0.00125 -0.00248 0.00451 0.00328 0.00961 75 4YZ 0.00113 -0.00235 0.00152 -0.00292 -0.00395 76 6 C 1S 0.01445 -0.02794 -0.00085 -0.07194 0.00987 77 2S -0.02794 0.04797 -0.00442 0.15034 -0.02096 78 2PX -0.00085 -0.00442 0.00647 -0.00269 0.00001 79 2PY 0.07194 -0.15034 0.00269 -0.30683 0.05567 80 2PZ -0.00987 0.02096 -0.00001 0.05567 0.08358 81 3S -0.00431 0.03199 0.05723 0.13083 -0.00626 82 3PX -0.00510 0.01686 0.04668 -0.02421 0.00718 83 3PY 0.01247 -0.03844 0.00400 -0.09798 0.01775 84 3PZ -0.00179 0.00618 0.00484 0.01720 0.04037 85 4XX 0.00273 -0.00656 0.00021 -0.01116 0.00169 86 4YY -0.00727 0.01273 0.00088 0.00681 -0.00399 87 4ZZ 0.00161 -0.00371 -0.00091 -0.00485 0.00341 88 4XY -0.00027 -0.00001 -0.01198 -0.00039 0.00010 89 4XZ 0.00025 -0.00034 0.00226 -0.00057 -0.00018 90 4YZ 0.00147 -0.00264 -0.00027 -0.00391 -0.01128 91 7 H 1S -0.00825 0.01923 0.00130 0.03773 -0.00727 92 2S -0.01144 0.02583 0.00371 0.07435 -0.01539 93 8 H 1S -0.00143 0.00247 0.00444 0.00378 0.00777 94 2S -0.00243 0.00411 0.01123 0.00753 0.03130 95 9 H 1S -0.00026 0.00273 0.00654 0.00631 0.05322 96 2S -0.00121 0.00415 0.01246 0.01286 0.07788 97 10 H 1S 0.01331 -0.02852 -0.02533 0.03611 -0.00419 98 2S 0.01552 -0.02877 -0.04059 0.07969 -0.00808 99 11 H 1S -0.06026 0.11402 -0.23380 -0.12084 0.04076 100 2S -0.01289 0.02512 -0.21647 -0.11012 0.03573 101 12 H 1S 0.01219 -0.02570 0.02142 -0.04604 0.00519 102 2S 0.01350 -0.02432 0.04933 -0.08760 0.01469 103 13 H 1S -0.00639 0.01583 0.02041 -0.01738 -0.02841 104 2S -0.00833 0.02029 0.03997 -0.02453 -0.04718 105 14 H 1S -0.00061 -0.00048 -0.00200 0.00278 0.00018 106 2S -0.00141 0.00191 0.00019 0.01170 0.03285 66 67 68 69 70 66 3S 0.21736 67 3PX -0.02858 0.03994 68 3PY 0.00876 0.00088 0.05167 69 3PZ -0.00327 0.00776 0.01432 0.15737 70 4XX 0.00280 -0.00191 -0.00355 0.00225 0.00132 71 4YY -0.00204 0.00040 0.00359 -0.00135 -0.00071 72 4ZZ -0.01051 0.00143 0.00030 -0.00075 -0.00002 73 4XY 0.00606 -0.00356 0.00021 0.00071 0.00050 74 4XZ -0.00266 0.00158 0.00132 0.00698 -0.00016 75 4YZ -0.00244 0.00005 -0.00117 -0.00356 0.00000 76 6 C 1S -0.00431 -0.00510 -0.01247 0.00179 0.00273 77 2S 0.03199 0.01686 0.03844 -0.00618 -0.00656 78 2PX 0.05723 0.04668 -0.00400 -0.00484 0.00021 79 2PY -0.13083 0.02421 -0.09798 0.01720 0.01116 80 2PZ 0.00626 -0.00718 0.01775 0.04037 -0.00169 81 3S 0.00316 0.02457 0.02700 0.00697 -0.00836 82 3PX 0.02457 0.01907 -0.00903 0.00543 0.00044 83 3PY -0.02700 0.00903 -0.02746 0.00409 0.00454 84 3PZ -0.00697 -0.00543 0.00409 0.01500 -0.00079 85 4XX -0.00836 0.00044 -0.00454 0.00079 0.00038 86 4YY 0.01119 -0.00208 0.00295 -0.00229 -0.00017 87 4ZZ -0.00231 -0.00071 -0.00101 0.00197 0.00025 88 4XY 0.00450 -0.00164 0.00040 -0.00085 0.00019 89 4XZ -0.00192 0.00014 -0.00061 -0.00062 -0.00008 90 4YZ -0.00202 -0.00022 -0.00183 -0.00834 -0.00004 91 7 H 1S 0.03658 -0.01368 0.03130 -0.00400 -0.00119 92 2S 0.04027 -0.01360 0.04315 -0.00719 -0.00241 93 8 H 1S 0.01946 0.00735 0.00253 0.00311 0.00081 94 2S 0.02354 0.01237 0.00596 0.01807 0.00152 95 9 H 1S -0.01284 -0.00511 -0.00143 0.04802 -0.00124 96 2S -0.00763 0.00010 0.00341 0.06672 -0.00173 97 10 H 1S -0.04136 -0.00429 0.00465 -0.00052 -0.00535 98 2S -0.03599 -0.00937 0.01680 -0.00171 -0.00749 99 11 H 1S 0.10896 -0.07108 -0.03556 0.01230 0.01057 100 2S 0.04449 -0.05204 -0.02953 0.00851 0.01016 101 12 H 1S -0.06653 -0.00552 -0.01937 0.00575 0.00083 102 2S -0.06811 -0.00346 -0.03277 0.01100 0.00235 103 13 H 1S 0.02577 0.00796 -0.02200 -0.02343 -0.00206 104 2S 0.02489 0.01330 -0.02578 -0.03402 -0.00259 105 14 H 1S 0.01589 0.00522 0.00895 0.00627 -0.00027 106 2S 0.01806 0.00668 0.01319 0.03187 -0.00029 71 72 73 74 75 71 4YY 0.00129 72 4ZZ 0.00025 0.00088 73 4XY -0.00015 -0.00016 0.00134 74 4XZ 0.00008 0.00011 -0.00026 0.00045 75 4YZ 0.00001 0.00003 -0.00013 -0.00023 0.00063 76 6 C 1S -0.00727 0.00161 0.00027 -0.00025 0.00147 77 2S 0.01273 -0.00371 0.00001 0.00034 -0.00264 78 2PX 0.00088 -0.00091 0.01198 -0.00226 -0.00027 79 2PY -0.00681 0.00485 -0.00039 -0.00057 0.00391 80 2PZ 0.00399 -0.00341 0.00010 -0.00018 0.01128 81 3S 0.01119 -0.00231 -0.00450 0.00192 -0.00202 82 3PX -0.00208 -0.00071 0.00164 -0.00014 -0.00022 83 3PY -0.00295 0.00101 0.00040 -0.00061 0.00183 84 3PZ 0.00229 -0.00197 -0.00085 -0.00062 0.00834 85 4XX -0.00017 0.00025 -0.00019 0.00008 -0.00004 86 4YY -0.00004 -0.00048 -0.00003 -0.00016 0.00001 87 4ZZ -0.00048 0.00024 0.00004 0.00007 0.00010 88 4XY 0.00003 -0.00004 0.00098 -0.00025 0.00004 89 4XZ 0.00016 -0.00007 -0.00025 -0.00004 0.00042 90 4YZ 0.00001 0.00010 -0.00004 -0.00042 0.00049 91 7 H 1S -0.00086 -0.00009 -0.00168 0.00022 -0.00005 92 2S 0.00015 -0.00030 -0.00204 0.00029 -0.00020 93 8 H 1S -0.00003 -0.00036 0.00042 -0.00078 0.00103 94 2S -0.00045 -0.00075 0.00109 -0.00035 0.00125 95 9 H 1S 0.00043 0.00069 -0.00028 0.00065 -0.00097 96 2S 0.00056 0.00081 -0.00051 0.00222 -0.00307 97 10 H 1S 0.00875 0.00072 -0.00516 0.00135 -0.00041 98 2S 0.00943 0.00122 -0.00318 0.00142 -0.00057 99 11 H 1S -0.00504 -0.00570 0.01269 -0.00381 -0.00136 100 2S -0.00451 -0.00198 0.01220 -0.00329 -0.00083 101 12 H 1S 0.00147 0.00084 -0.00773 0.00165 -0.00076 102 2S -0.00236 0.00114 -0.00795 0.00177 -0.00001 103 13 H 1S 0.00012 -0.00017 -0.00048 0.00037 0.00011 104 2S 0.00004 -0.00021 -0.00118 0.00009 -0.00039 105 14 H 1S -0.00026 0.00061 0.00047 0.00067 -0.00217 106 2S -0.00048 0.00076 0.00064 0.00178 -0.00403 76 77 78 79 80 76 6 C 1S 2.05262 77 2S -0.06340 0.32805 78 2PX -0.00157 0.00759 0.42456 79 2PY -0.00385 0.00258 0.00644 0.40688 80 2PZ -0.00006 0.00097 0.01072 -0.00625 0.33770 81 3S -0.15761 0.24441 -0.03499 -0.01795 0.00653 82 3PX 0.01090 -0.03469 0.10897 -0.00553 -0.00531 83 3PY 0.00081 0.00411 0.00593 0.13534 0.01201 84 3PZ 0.00068 -0.00359 -0.01111 0.01574 0.22773 85 4XX -0.01972 0.00166 -0.00647 0.01472 -0.00496 86 4YY -0.01713 -0.00341 -0.00229 -0.01425 0.00272 87 4ZZ -0.01161 -0.01540 0.00000 -0.00059 0.00118 88 4XY 0.00177 -0.00267 0.01800 -0.00039 0.00244 89 4XZ -0.00125 0.00248 -0.00451 0.00328 0.00961 90 4YZ 0.00113 -0.00235 0.00152 0.00292 0.00395 91 7 H 1S 0.01331 -0.02852 -0.02533 -0.03611 0.00419 92 2S 0.01552 -0.02877 -0.04059 -0.07969 0.00808 93 8 H 1S -0.00639 0.01583 0.02041 0.01738 0.02841 94 2S -0.00833 0.02029 0.03997 0.02453 0.04718 95 9 H 1S -0.00061 -0.00048 -0.00200 -0.00278 -0.00018 96 2S -0.00141 0.00191 0.00019 -0.01170 -0.03285 97 10 H 1S -0.00825 0.01923 0.00130 -0.03773 0.00727 98 2S -0.01144 0.02583 0.00371 -0.07435 0.01539 99 11 H 1S 0.01219 -0.02570 0.02142 0.04604 -0.00519 100 2S 0.01350 -0.02432 0.04933 0.08760 -0.01469 101 12 H 1S -0.06026 0.11402 -0.23380 0.12084 -0.04076 102 2S -0.01289 0.02512 -0.21647 0.11012 -0.03573 103 13 H 1S -0.00143 0.00247 0.00444 -0.00378 -0.00777 104 2S -0.00243 0.00411 0.01123 -0.00753 -0.03130 105 14 H 1S -0.00026 0.00273 0.00654 -0.00631 -0.05322 106 2S -0.00121 0.00415 0.01246 -0.01286 -0.07788 81 82 83 84 85 81 3S 0.21736 82 3PX -0.02858 0.03994 83 3PY -0.00876 -0.00088 0.05167 84 3PZ 0.00327 -0.00776 0.01432 0.15737 85 4XX 0.00280 -0.00191 0.00355 -0.00225 0.00132 86 4YY -0.00204 0.00040 -0.00359 0.00135 -0.00071 87 4ZZ -0.01051 0.00143 -0.00030 0.00075 -0.00002 88 4XY -0.00606 0.00356 0.00021 0.00071 -0.00050 89 4XZ 0.00266 -0.00158 0.00132 0.00698 0.00016 90 4YZ -0.00244 0.00005 0.00117 0.00356 0.00000 91 7 H 1S -0.04136 -0.00429 -0.00465 0.00052 -0.00535 92 2S -0.03599 -0.00937 -0.01680 0.00171 -0.00749 93 8 H 1S 0.02577 0.00796 0.02200 0.02343 -0.00206 94 2S 0.02489 0.01330 0.02578 0.03402 -0.00259 95 9 H 1S 0.01589 0.00522 -0.00895 -0.00627 -0.00027 96 2S 0.01806 0.00668 -0.01319 -0.03187 -0.00029 97 10 H 1S 0.03658 -0.01368 -0.03130 0.00400 -0.00119 98 2S 0.04027 -0.01360 -0.04315 0.00719 -0.00241 99 11 H 1S -0.06653 -0.00552 0.01937 -0.00575 0.00083 100 2S -0.06811 -0.00346 0.03277 -0.01100 0.00235 101 12 H 1S 0.10896 -0.07108 0.03556 -0.01230 0.01057 102 2S 0.04449 -0.05204 0.02953 -0.00851 0.01016 103 13 H 1S 0.01946 0.00735 -0.00253 -0.00311 0.00081 104 2S 0.02354 0.01237 -0.00596 -0.01807 0.00152 105 14 H 1S -0.01284 -0.00511 0.00143 -0.04802 -0.00124 106 2S -0.00763 0.00010 -0.00341 -0.06672 -0.00173 86 87 88 89 90 86 4YY 0.00129 87 4ZZ 0.00025 0.00088 88 4XY 0.00015 0.00016 0.00134 89 4XZ -0.00008 -0.00011 -0.00026 0.00045 90 4YZ 0.00001 0.00003 0.00013 0.00023 0.00063 91 7 H 1S 0.00875 0.00072 0.00516 -0.00135 -0.00041 92 2S 0.00943 0.00122 0.00318 -0.00142 -0.00057 93 8 H 1S 0.00012 -0.00017 0.00048 -0.00037 0.00011 94 2S 0.00004 -0.00021 0.00118 -0.00009 -0.00039 95 9 H 1S -0.00026 0.00061 -0.00047 -0.00067 -0.00217 96 2S -0.00048 0.00076 -0.00064 -0.00178 -0.00403 97 10 H 1S -0.00086 -0.00009 0.00168 -0.00022 -0.00005 98 2S 0.00015 -0.00030 0.00204 -0.00029 -0.00020 99 11 H 1S 0.00147 0.00084 0.00773 -0.00165 -0.00076 100 2S -0.00236 0.00114 0.00795 -0.00177 -0.00001 101 12 H 1S -0.00504 -0.00570 -0.01269 0.00381 -0.00136 102 2S -0.00451 -0.00198 -0.01220 0.00329 -0.00083 103 13 H 1S -0.00003 -0.00036 -0.00042 0.00078 0.00103 104 2S -0.00045 -0.00075 -0.00109 0.00035 0.00125 105 14 H 1S 0.00043 0.00069 0.00028 -0.00065 -0.00097 106 2S 0.00056 0.00081 0.00051 -0.00222 -0.00307 91 92 93 94 95 91 7 H 1S 0.21637 92 2S 0.17244 0.15729 93 8 H 1S -0.01893 -0.01725 0.21525 94 2S -0.01825 -0.01672 0.17267 0.15703 95 9 H 1S 0.00136 -0.00070 -0.02208 -0.02125 0.21337 96 2S 0.00350 0.00194 -0.02781 -0.02630 0.17291 97 10 H 1S 0.00438 0.00922 -0.01008 -0.02050 0.00105 98 2S 0.00922 0.01819 -0.02200 -0.03306 0.01038 99 11 H 1S -0.01008 -0.02093 0.00198 0.00285 -0.00317 100 2S -0.02288 -0.03375 0.00691 0.01038 -0.01201 101 12 H 1S -0.02425 -0.02917 -0.00768 -0.01639 0.00113 102 2S -0.02635 -0.03316 -0.01815 -0.02587 0.00169 103 13 H 1S -0.01008 -0.02200 -0.00532 -0.00177 -0.02262 104 2S -0.02050 -0.03306 -0.00177 0.00016 -0.04779 105 14 H 1S 0.00105 0.01038 -0.02262 -0.04779 0.03042 106 2S 0.01049 0.01860 -0.04940 -0.05402 0.05761 96 97 98 99 100 96 2S 0.16548 97 10 H 1S 0.01049 0.21637 98 2S 0.01860 0.17244 0.15729 99 11 H 1S -0.00619 -0.02425 -0.02917 0.21739 100 2S -0.01489 -0.02635 -0.03316 0.17609 0.16574 101 12 H 1S 0.00147 -0.01008 -0.02093 -0.01892 -0.01986 102 2S 0.00103 -0.02288 -0.03375 -0.01986 -0.02304 103 13 H 1S -0.04940 -0.01893 -0.01725 -0.00768 -0.01815 104 2S -0.05402 -0.01825 -0.01672 -0.01639 -0.02587 105 14 H 1S 0.05761 0.00136 -0.00070 0.00113 0.00169 106 2S 0.08639 0.00350 0.00194 0.00147 0.00103 101 102 103 104 105 101 12 H 1S 0.21739 102 2S 0.17609 0.16574 103 13 H 1S 0.00198 0.00691 0.21525 104 2S 0.00285 0.01038 0.17267 0.15703 105 14 H 1S -0.00317 -0.01201 -0.02208 -0.02125 0.21337 106 2S -0.00619 -0.01489 -0.02781 -0.02630 0.17291 106 106 2S 0.16548 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05313 2 2S -0.01404 0.32777 3 2PX 0.00000 0.00000 0.41172 4 2PY 0.00000 0.00000 0.00000 0.41497 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.33537 6 3S -0.03054 0.21524 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07835 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07532 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.13373 10 4XX -0.00129 -0.00323 0.00000 0.00000 0.00000 11 4YY -0.00163 0.00220 0.00000 0.00000 0.00000 12 4ZZ -0.00090 -0.01112 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 -0.00020 -0.00099 -0.00030 -0.00006 17 2S -0.00019 0.00504 0.01925 0.00542 0.00120 18 2PX -0.00112 0.02218 0.04320 0.01653 0.00344 19 2PY -0.00030 0.00611 0.01711 0.00004 0.00054 20 2PZ -0.00007 0.00144 0.00385 0.00116 0.00120 21 3S -0.00017 0.00557 0.02412 0.00942 0.00283 22 3PX -0.00161 0.02006 0.01378 0.00978 0.00243 23 3PY -0.00033 0.00390 0.01071 -0.00229 0.00007 24 3PZ -0.00008 0.00119 0.00264 0.00065 0.00062 25 4XX -0.00008 0.00163 -0.00005 0.00153 0.00031 26 4YY 0.00000 -0.00011 -0.00006 -0.00016 0.00002 27 4ZZ 0.00000 -0.00033 -0.00047 -0.00015 0.00003 28 4XY -0.00007 0.00110 0.00168 -0.00002 0.00020 29 4XZ -0.00001 0.00020 0.00029 0.00015 0.00065 30 4YZ 0.00000 0.00006 0.00017 0.00000 0.00018 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00003 -0.00005 -0.00011 0.00000 33 2PX 0.00000 -0.00004 -0.00005 -0.00005 0.00000 34 2PY 0.00000 -0.00015 -0.00016 -0.00033 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00001 -0.00023 -0.00085 -0.00200 -0.00003 37 3PX 0.00001 -0.00015 -0.00030 0.00056 0.00022 38 3PY 0.00012 -0.00192 -0.00152 -0.00309 0.00011 39 3PZ 0.00000 0.00000 -0.00001 -0.00015 -0.00011 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00002 0.00002 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00001 0.00003 0.00004 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 -0.00002 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 -0.00002 0.00000 -0.00007 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 51 3S 0.00003 -0.00069 0.00000 -0.00153 0.00004 52 3PX 0.00000 0.00000 -0.00024 0.00000 0.00000 53 3PY 0.00005 -0.00094 0.00000 -0.00120 0.00003 54 3PZ 0.00000 0.00001 0.00000 -0.00004 -0.00139 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00008 -0.00010 -0.00024 0.00000 63 2PX 0.00000 -0.00005 -0.00004 -0.00008 0.00000 64 2PY 0.00000 -0.00029 -0.00024 -0.00056 -0.00001 65 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00004 66 3S 0.00000 -0.00033 0.00097 -0.00270 -0.00011 67 3PX -0.00006 0.00078 0.00029 0.00233 -0.00007 68 3PY 0.00011 -0.00229 0.00011 -0.00504 -0.00013 69 3PZ 0.00000 0.00004 0.00003 -0.00006 -0.00114 70 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 71 4YY 0.00000 0.00001 0.00003 0.00004 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00002 0.00003 0.00006 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00003 76 6 C 1S 0.00000 -0.00077 -0.00264 -0.00103 0.00000 77 2S -0.00078 0.01400 0.03583 0.01341 0.00006 78 2PX -0.00274 0.03561 0.04571 0.03122 0.00048 79 2PY -0.00095 0.01308 0.03152 0.00033 -0.00023 80 2PZ 0.00000 0.00002 0.00050 -0.00021 0.03458 81 3S -0.00009 0.00864 0.01530 0.01042 -0.00001 82 3PX -0.00094 0.01470 0.00169 0.00579 0.00021 83 3PY -0.00058 0.00553 0.01402 -0.00013 -0.00012 84 3PZ 0.00001 0.00000 0.00025 -0.00014 0.05095 85 4XX -0.00012 0.00151 -0.00122 0.00247 0.00001 86 4YY 0.00001 -0.00050 -0.00049 -0.00045 0.00000 87 4ZZ 0.00000 -0.00044 -0.00066 -0.00030 0.00000 88 4XY -0.00020 0.00176 0.00215 -0.00005 0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00001 0.00177 90 4YZ 0.00000 0.00001 0.00002 0.00000 0.00079 91 7 H 1S -0.00200 0.03168 0.00000 0.09693 0.00122 92 2S -0.00130 0.01396 0.00000 0.06283 0.00082 93 8 H 1S 0.00000 -0.00013 -0.00052 0.00000 0.00000 94 2S 0.00014 -0.00211 -0.00712 0.00001 -0.00003 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 -0.00014 0.00003 -0.00011 0.00055 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00014 0.00025 0.00027 -0.00001 101 12 H 1S 0.00000 -0.00023 -0.00077 -0.00001 -0.00001 102 2S 0.00026 -0.00360 -0.01131 -0.00006 -0.00016 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00011 0.00017 0.00019 0.00000 105 14 H 1S 0.00000 -0.00017 -0.00028 -0.00006 -0.00015 106 2S 0.00019 -0.00314 -0.00291 -0.00084 -0.00452 6 7 8 9 10 6 3S 0.24458 7 3PX 0.00000 0.05309 8 3PY 0.00000 0.00000 0.04866 9 3PZ 0.00000 0.00000 0.00000 0.16998 10 4XX -0.00322 0.00000 0.00000 0.00000 0.00136 11 4YY 0.00313 0.00000 0.00000 0.00000 -0.00034 12 4ZZ -0.00726 0.00000 0.00000 0.00000 0.00010 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 0.00022 -0.00047 -0.00017 -0.00009 -0.00007 17 2S 0.00306 0.00926 0.00371 0.00115 0.00142 18 2PX 0.02196 0.00903 0.00344 0.00136 -0.00058 19 2PY 0.00386 0.01005 -0.00088 -0.00015 0.00143 20 2PZ 0.00053 0.00204 -0.00005 -0.00062 0.00030 21 3S -0.00517 0.00988 0.00587 0.00365 0.00257 22 3PX 0.01569 0.00059 0.00174 0.00119 -0.00012 23 3PY 0.00143 0.00773 -0.00123 -0.00037 0.00101 24 3PZ 0.00019 0.00162 -0.00007 -0.00248 0.00021 25 4XX 0.00170 0.00025 0.00045 0.00031 0.00010 26 4YY -0.00009 -0.00003 -0.00039 0.00016 -0.00007 27 4ZZ -0.00074 -0.00073 0.00004 -0.00026 -0.00002 28 4XY 0.00056 0.00018 0.00011 0.00006 -0.00010 29 4XZ 0.00012 0.00003 0.00003 0.00077 -0.00003 30 4YZ 0.00002 0.00005 0.00000 0.00020 0.00002 31 3 C 1S 0.00000 0.00005 0.00003 0.00000 0.00000 32 2S -0.00027 -0.00080 -0.00072 -0.00010 0.00000 33 2PX -0.00054 -0.00049 0.00065 0.00004 0.00000 34 2PY -0.00180 -0.00231 -0.00135 -0.00010 -0.00001 35 2PZ 0.00007 0.00004 0.00008 0.00026 0.00000 36 3S 0.00111 -0.00278 -0.00264 -0.00026 -0.00008 37 3PX 0.00032 -0.00007 0.00289 0.00052 0.00000 38 3PY -0.00488 -0.00347 -0.00285 -0.00001 -0.00023 39 3PZ 0.00021 0.00004 0.00002 0.00026 0.00000 40 4XX 0.00001 0.00006 -0.00001 -0.00001 0.00000 41 4YY 0.00007 0.00003 0.00011 -0.00002 0.00000 42 4ZZ -0.00005 -0.00002 -0.00008 0.00001 0.00000 43 4XY 0.00009 0.00007 0.00004 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00000 45 4YZ 0.00000 -0.00001 0.00000 0.00005 0.00000 46 4 C 1S 0.00003 0.00000 0.00005 0.00000 0.00000 47 2S -0.00069 0.00000 -0.00094 0.00001 0.00000 48 2PX 0.00000 -0.00024 0.00000 0.00000 0.00000 49 2PY -0.00153 0.00000 -0.00120 -0.00004 0.00000 50 2PZ 0.00004 0.00000 0.00003 -0.00139 0.00000 51 3S -0.00539 0.00000 -0.00555 0.00018 0.00002 52 3PX 0.00000 -0.00056 0.00000 0.00000 0.00000 53 3PY -0.00555 0.00000 -0.00317 0.00004 0.00001 54 3PZ 0.00018 0.00000 0.00004 -0.00830 0.00000 55 4XX 0.00002 0.00000 0.00001 0.00000 0.00000 56 4YY 0.00001 0.00000 0.00003 0.00000 0.00000 57 4ZZ 0.00001 0.00000 0.00002 0.00000 0.00000 58 4XY 0.00000 -0.00004 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 0.00004 0.00006 0.00006 0.00000 0.00000 62 2S -0.00135 -0.00111 -0.00186 0.00001 -0.00001 63 2PX -0.00238 -0.00024 -0.00202 0.00003 0.00000 64 2PY -0.00126 -0.00200 0.00086 -0.00002 -0.00003 65 2PZ 0.00015 -0.00004 0.00017 -0.00145 0.00000 66 3S 0.00065 0.00030 -0.00269 -0.00027 -0.00017 67 3PX -0.00086 -0.00013 0.00143 -0.00015 0.00003 68 3PY -0.00301 -0.00074 -0.00169 -0.00025 -0.00031 69 3PZ 0.00062 0.00002 0.00034 -0.00689 0.00000 70 4XX 0.00003 0.00006 0.00001 -0.00001 0.00000 71 4YY 0.00011 0.00009 0.00021 0.00003 0.00000 72 4ZZ 0.00002 -0.00001 0.00003 -0.00001 0.00000 73 4XY 0.00019 0.00003 0.00019 -0.00001 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00000 75 4YZ 0.00000 -0.00001 0.00001 0.00031 0.00000 76 6 C 1S -0.00060 -0.00153 -0.00069 0.00000 -0.00014 77 2S 0.01561 0.01722 0.00973 0.00002 0.00162 78 2PX 0.03233 0.00346 0.01022 0.00027 -0.00141 79 2PY 0.00676 0.01219 0.00003 -0.00014 0.00236 80 2PZ -0.00016 0.00032 -0.00019 0.05095 0.00001 81 3S -0.00273 0.00422 0.00724 -0.00004 0.00209 82 3PX 0.01301 -0.00045 0.00220 0.00023 -0.00068 83 3PY 0.00210 0.00844 0.00192 -0.00015 0.00089 84 3PZ -0.00031 0.00032 -0.00021 0.08675 0.00003 85 4XX 0.00097 -0.00043 0.00054 0.00002 0.00017 86 4YY -0.00057 -0.00048 -0.00064 -0.00002 -0.00019 87 4ZZ -0.00084 -0.00042 -0.00031 0.00000 -0.00003 88 4XY 0.00085 0.00009 -0.00002 0.00000 -0.00017 89 4XZ -0.00001 0.00000 0.00000 0.00108 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00057 0.00000 91 7 H 1S 0.03862 -0.00001 0.04510 0.00044 -0.00130 92 2S 0.02299 0.00000 0.04193 0.00038 -0.00354 93 8 H 1S -0.00262 -0.00179 0.00003 -0.00006 0.00012 94 2S -0.00879 -0.00696 0.00002 -0.00027 0.00078 95 9 H 1S -0.00016 -0.00009 -0.00025 0.00027 0.00000 96 2S -0.00131 -0.00004 -0.00081 0.00358 -0.00002 97 10 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 98 2S 0.00016 0.00000 0.00010 0.00001 0.00000 99 11 H 1S 0.00011 0.00016 0.00009 -0.00001 0.00000 100 2S 0.00174 0.00179 0.00145 -0.00013 0.00001 101 12 H 1S -0.00410 -0.00227 -0.00020 -0.00002 0.00016 102 2S -0.01541 -0.01220 -0.00059 -0.00013 0.00098 103 13 H 1S 0.00006 0.00015 0.00001 0.00001 0.00000 104 2S 0.00093 0.00165 0.00053 0.00000 0.00001 105 14 H 1S -0.00108 -0.00220 0.00040 -0.00308 0.00000 106 2S -0.00438 -0.00436 0.00034 -0.01565 -0.00024 11 12 13 14 15 11 4YY 0.00182 12 4ZZ -0.00004 0.00093 13 4XY 0.00000 0.00000 0.00094 14 4XZ 0.00000 0.00000 0.00000 0.00074 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00022 16 2 C 1S 0.00000 0.00000 -0.00006 -0.00001 0.00000 17 2S -0.00022 -0.00015 0.00104 0.00016 0.00004 18 2PX -0.00030 -0.00035 0.00172 0.00029 0.00011 19 2PY -0.00018 -0.00007 -0.00004 0.00013 0.00000 20 2PZ -0.00001 0.00003 0.00014 0.00071 0.00012 21 3S -0.00123 -0.00027 0.00063 0.00006 0.00002 22 3PX -0.00079 -0.00036 0.00024 0.00002 0.00003 23 3PY -0.00060 0.00000 0.00002 0.00004 0.00001 24 3PZ -0.00003 -0.00011 0.00005 0.00050 0.00007 25 4XX -0.00010 -0.00004 -0.00006 -0.00003 0.00000 26 4YY 0.00002 0.00000 0.00000 -0.00003 0.00000 27 4ZZ 0.00000 0.00002 -0.00002 -0.00001 0.00000 28 4XY 0.00001 -0.00002 0.00002 0.00002 0.00000 29 4XZ 0.00001 0.00000 0.00001 -0.00006 0.00001 30 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00001 0.00000 0.00001 0.00000 0.00000 33 2PX 0.00001 0.00000 0.00001 0.00000 0.00000 34 2PY 0.00006 0.00000 0.00005 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00017 -0.00001 0.00006 0.00000 0.00000 37 3PX -0.00001 0.00000 0.00000 0.00000 0.00001 38 3PY 0.00054 -0.00003 0.00012 0.00001 0.00000 39 3PZ 0.00002 0.00000 0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 53 3PY 0.00003 0.00002 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00003 0.00000 0.00001 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00013 0.00000 0.00007 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 66 3S 0.00033 0.00000 0.00013 0.00000 0.00000 67 3PX -0.00012 -0.00003 0.00002 0.00000 0.00000 68 3PY 0.00068 0.00001 0.00014 0.00000 0.00001 69 3PZ 0.00002 0.00000 0.00000 0.00001 0.00005 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 0.00002 0.00000 -0.00019 0.00000 0.00000 77 2S -0.00050 -0.00047 0.00179 0.00000 0.00000 78 2PX -0.00005 -0.00081 0.00251 0.00000 0.00001 79 2PY -0.00040 -0.00024 -0.00004 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00001 0.00206 0.00062 81 3S -0.00117 -0.00066 0.00050 0.00000 0.00000 82 3PX 0.00005 -0.00046 0.00005 0.00000 0.00000 83 3PY -0.00057 -0.00019 -0.00005 0.00000 0.00000 84 3PZ 0.00000 -0.00001 0.00000 0.00128 0.00035 85 4XX -0.00024 -0.00002 -0.00012 0.00000 0.00000 86 4YY 0.00006 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00001 0.00002 -0.00004 0.00000 0.00000 88 4XY 0.00002 -0.00004 0.00004 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00007 0.00004 90 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 91 7 H 1S 0.00741 -0.00072 0.00000 0.00000 0.00017 92 2S 0.00656 -0.00078 0.00000 0.00000 0.00003 93 8 H 1S -0.00001 0.00000 0.00000 0.00001 0.00000 94 2S -0.00025 -0.00005 -0.00003 0.00003 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00001 0.00003 -0.00001 -0.00002 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00002 0.00000 0.00000 0.00000 0.00000 101 12 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 102 2S -0.00043 0.00013 -0.00007 0.00002 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00001 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00003 0.00000 0.00009 0.00001 106 2S 0.00005 0.00036 -0.00005 0.00036 0.00001 16 17 18 19 20 16 2 C 1S 2.05057 17 2S -0.01171 0.30585 18 2PX 0.00000 0.00000 0.39556 19 2PY 0.00000 0.00000 0.00000 0.38813 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.40177 21 3S -0.03405 0.22795 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.10393 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.09597 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.10449 25 4XX -0.00134 -0.00191 0.00000 0.00000 0.00000 26 4YY -0.00123 -0.00378 0.00000 0.00000 0.00000 27 4ZZ -0.00141 -0.00045 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 -0.00015 0.00000 -0.00107 -0.00012 32 2S -0.00015 0.00387 0.00000 0.02218 0.00254 33 2PX 0.00000 0.00000 0.00068 0.00000 0.00000 34 2PY -0.00107 0.02218 0.00000 0.06443 0.00889 35 2PZ -0.00012 0.00254 0.00000 0.00889 -0.00092 36 3S 0.00020 0.00234 0.00000 0.02770 0.00239 37 3PX 0.00000 0.00000 0.00019 0.00000 0.00000 38 3PY -0.00141 0.01837 0.00000 0.02478 0.00542 39 3PZ -0.00018 0.00255 0.00000 0.00600 -0.00196 40 4XX 0.00000 -0.00023 0.00000 -0.00070 -0.00001 41 4YY -0.00010 0.00216 0.00000 0.00123 0.00094 42 4ZZ 0.00000 -0.00024 0.00000 -0.00039 0.00001 43 4XY 0.00000 0.00000 0.00109 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00005 0.00000 0.00000 45 4YZ -0.00003 0.00050 0.00000 0.00105 0.00029 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00003 -0.00004 -0.00015 0.00000 48 2PX 0.00000 -0.00005 -0.00005 -0.00016 0.00000 49 2PY 0.00000 -0.00011 -0.00005 -0.00033 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 -0.00027 -0.00054 -0.00180 0.00007 52 3PX 0.00005 -0.00080 -0.00049 -0.00231 0.00004 53 3PY 0.00003 -0.00072 0.00065 -0.00135 0.00008 54 3PZ 0.00000 -0.00010 0.00004 -0.00010 0.00026 55 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 56 4YY 0.00000 0.00001 0.00001 0.00006 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00001 0.00001 0.00005 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 -0.00001 -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 -0.00051 -0.00158 -0.00017 -0.00004 67 3PX 0.00003 -0.00057 -0.00093 -0.00040 -0.00004 68 3PY 0.00002 -0.00029 -0.00111 0.00018 -0.00003 69 3PZ 0.00000 -0.00004 0.00000 -0.00005 0.00003 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 -0.00006 -0.00029 0.00000 -0.00001 78 2PX 0.00000 -0.00024 -0.00083 0.00000 -0.00003 79 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 80 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00004 81 3S 0.00001 -0.00064 -0.00180 0.00000 0.00017 82 3PX 0.00007 -0.00176 -0.00145 0.00000 0.00017 83 3PY 0.00000 0.00000 -0.00001 0.00011 0.00000 84 3PZ 0.00000 0.00002 -0.00009 0.00000 -0.00123 85 4XX 0.00000 0.00002 0.00016 0.00000 0.00001 86 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00012 -0.00019 -0.00032 -0.00002 92 2S 0.00015 -0.00233 -0.00340 -0.00552 -0.00041 93 8 H 1S -0.00170 0.02778 0.05708 0.02347 0.01731 94 2S -0.00067 0.01076 0.03650 0.01576 0.01169 95 9 H 1S 0.00000 -0.00014 0.00000 -0.00018 -0.00031 96 2S 0.00013 -0.00241 -0.00002 -0.00264 -0.00530 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00007 0.00003 0.00031 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 0.00009 0.00044 0.00002 0.00002 103 13 H 1S 0.00000 -0.00012 -0.00008 -0.00042 0.00000 104 2S 0.00013 -0.00208 -0.00110 -0.00629 0.00001 105 14 H 1S -0.00159 0.02636 0.00195 0.00003 0.09365 106 2S -0.00043 0.00858 0.00112 0.00002 0.06135 21 22 23 24 25 21 3S 0.28464 22 3PX 0.00000 0.09149 23 3PY 0.00000 0.00000 0.07637 24 3PZ 0.00000 0.00000 0.00000 0.08499 25 4XX -0.00046 0.00000 0.00000 0.00000 0.00125 26 4YY -0.00295 0.00000 0.00000 0.00000 -0.00002 27 4ZZ -0.00026 0.00000 0.00000 0.00000 -0.00020 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00020 0.00000 -0.00141 -0.00018 0.00000 32 2S 0.00234 0.00000 0.01837 0.00255 -0.00023 33 2PX 0.00000 0.00019 0.00000 0.00000 0.00000 34 2PY 0.02770 0.00000 0.02478 0.00600 -0.00070 35 2PZ 0.00239 0.00000 0.00542 -0.00196 -0.00001 36 3S -0.00686 0.00000 0.02152 0.00213 -0.00099 37 3PX 0.00000 -0.00248 0.00000 0.00000 0.00000 38 3PY 0.02152 0.00000 0.00846 0.00452 -0.00148 39 3PZ 0.00213 0.00000 0.00452 -0.00281 -0.00008 40 4XX -0.00099 0.00000 -0.00148 -0.00008 0.00001 41 4YY 0.00305 0.00000 0.00096 0.00066 0.00001 42 4ZZ -0.00073 0.00000 -0.00060 -0.00032 -0.00001 43 4XY 0.00000 0.00070 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00009 0.00000 0.00000 0.00000 45 4YZ 0.00028 0.00000 0.00016 0.00030 -0.00002 46 4 C 1S 0.00001 0.00001 0.00012 0.00000 0.00000 47 2S -0.00023 -0.00015 -0.00192 0.00000 0.00000 48 2PX -0.00085 -0.00030 -0.00152 -0.00001 0.00000 49 2PY -0.00200 0.00056 -0.00309 -0.00015 0.00000 50 2PZ -0.00003 0.00022 0.00011 -0.00011 0.00000 51 3S 0.00111 0.00032 -0.00488 0.00021 0.00001 52 3PX -0.00278 -0.00007 -0.00347 0.00004 0.00006 53 3PY -0.00264 0.00289 -0.00285 0.00002 -0.00001 54 3PZ -0.00026 0.00052 -0.00001 0.00026 -0.00001 55 4XX -0.00008 0.00000 -0.00023 0.00000 0.00000 56 4YY 0.00017 -0.00001 0.00054 0.00002 0.00000 57 4ZZ -0.00001 0.00000 -0.00003 0.00000 0.00000 58 4XY 0.00006 0.00000 0.00012 0.00001 0.00000 59 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 60 4YZ 0.00000 0.00001 0.00000 0.00001 0.00000 61 5 C 1S 0.00003 0.00003 0.00001 0.00000 0.00000 62 2S -0.00049 -0.00043 -0.00013 -0.00002 0.00000 63 2PX -0.00048 0.00060 -0.00033 -0.00004 0.00000 64 2PY -0.00058 -0.00098 0.00018 -0.00001 0.00000 65 2PZ -0.00001 0.00015 -0.00001 -0.00010 0.00000 66 3S -0.00430 -0.00609 -0.00037 -0.00017 0.00000 67 3PX -0.00211 -0.00116 -0.00025 -0.00013 0.00008 68 3PY -0.00206 -0.00274 0.00019 -0.00007 -0.00008 69 3PZ -0.00008 0.00046 -0.00006 -0.00020 0.00000 70 4XX 0.00001 0.00006 -0.00007 0.00000 0.00000 71 4YY 0.00001 -0.00006 0.00004 0.00000 0.00000 72 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 73 4XY -0.00002 -0.00005 0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 76 6 C 1S 0.00002 0.00016 0.00000 0.00000 0.00000 77 2S -0.00087 -0.00336 0.00000 -0.00008 0.00002 78 2PX -0.00395 -0.00658 0.00001 -0.00046 0.00012 79 2PY 0.00000 0.00000 0.00020 0.00000 0.00000 80 2PZ 0.00015 0.00027 0.00000 -0.00066 0.00001 81 3S -0.00090 -0.00306 0.00000 0.00041 0.00023 82 3PX -0.00657 -0.00270 0.00000 -0.00011 0.00039 83 3PY 0.00000 -0.00002 0.00062 0.00000 0.00000 84 3PZ 0.00079 0.00068 0.00000 -0.00350 0.00011 85 4XX 0.00041 0.00098 0.00000 0.00005 0.00000 86 4YY -0.00012 -0.00030 0.00000 -0.00001 0.00000 87 4ZZ 0.00001 0.00004 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 -0.00006 0.00000 0.00000 89 4XZ 0.00002 0.00004 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00333 -0.00221 -0.00256 -0.00023 -0.00001 92 2S -0.01237 -0.00807 -0.01008 -0.00084 -0.00044 93 8 H 1S 0.03186 0.03594 0.01430 0.00988 0.00210 94 2S 0.00795 0.03430 0.01458 0.01045 0.00285 95 9 H 1S -0.00169 -0.00020 -0.00177 -0.00201 0.00000 96 2S -0.00623 -0.00042 -0.00496 -0.00932 -0.00018 97 10 H 1S 0.00005 -0.00001 0.00018 0.00000 0.00000 98 2S 0.00073 0.00001 0.00241 0.00001 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00007 -0.00012 -0.00005 0.00000 0.00000 101 12 H 1S 0.00009 0.00025 0.00002 0.00001 0.00000 102 2S 0.00148 0.00365 0.00025 0.00016 -0.00001 103 13 H 1S -0.00231 -0.00033 -0.00251 0.00000 0.00001 104 2S -0.00715 -0.00133 -0.00987 0.00000 0.00027 105 14 H 1S 0.03058 0.00176 0.00007 0.06164 -0.00095 106 2S 0.00317 0.00127 0.00006 0.06228 -0.00265 26 27 28 29 30 26 4YY 0.00120 27 4ZZ -0.00020 0.00192 28 4XY 0.00000 0.00000 0.00130 29 4XZ 0.00000 0.00000 0.00000 0.00072 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00058 31 3 C 1S -0.00010 0.00000 0.00000 0.00000 -0.00003 32 2S 0.00216 -0.00024 0.00000 0.00000 0.00050 33 2PX 0.00000 0.00000 0.00109 0.00005 0.00000 34 2PY 0.00123 -0.00039 0.00000 0.00000 0.00105 35 2PZ 0.00094 0.00001 0.00000 0.00000 0.00029 36 3S 0.00305 -0.00073 0.00000 0.00000 0.00028 37 3PX 0.00000 0.00000 0.00070 0.00009 0.00000 38 3PY 0.00096 -0.00060 0.00000 0.00000 0.00016 39 3PZ 0.00066 -0.00032 0.00000 0.00000 0.00030 40 4XX 0.00001 -0.00001 0.00000 0.00000 -0.00002 41 4YY 0.00002 -0.00007 0.00000 0.00000 -0.00003 42 4ZZ -0.00007 0.00003 0.00000 0.00000 -0.00001 43 4XY 0.00000 0.00000 -0.00016 0.00002 0.00000 44 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 45 4YZ -0.00003 -0.00001 0.00000 0.00000 -0.00002 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00001 0.00000 0.00000 48 2PX 0.00002 0.00000 0.00003 0.00000 0.00000 49 2PY 0.00002 0.00000 0.00004 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00007 -0.00005 0.00009 0.00000 0.00000 52 3PX 0.00003 -0.00002 0.00007 0.00000 -0.00001 53 3PY 0.00011 -0.00008 0.00004 0.00000 0.00000 54 3PZ -0.00002 0.00001 0.00000 -0.00005 0.00005 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00002 0.00002 0.00000 0.00000 67 3PX -0.00006 0.00001 0.00003 0.00000 0.00000 68 3PY 0.00002 0.00002 0.00003 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX -0.00001 0.00000 0.00000 0.00001 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 81 3S -0.00007 -0.00002 0.00000 -0.00001 0.00000 82 3PX -0.00011 -0.00002 0.00000 0.00001 0.00000 83 3PY 0.00000 0.00000 -0.00008 0.00000 0.00000 84 3PZ 0.00004 -0.00005 0.00000 0.00023 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 0.00004 0.00000 0.00003 0.00000 0.00000 92 2S 0.00054 0.00010 0.00006 0.00000 -0.00001 93 8 H 1S -0.00046 -0.00071 0.00263 0.00158 0.00071 94 2S -0.00039 -0.00171 0.00056 0.00035 0.00015 95 9 H 1S -0.00001 0.00005 0.00000 0.00000 0.00007 96 2S -0.00045 0.00091 0.00001 -0.00002 0.00021 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 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 0.00006 0.00000 0.00005 0.00000 0.00000 104 2S 0.00018 -0.00022 0.00022 0.00000 -0.00001 105 14 H 1S -0.00097 0.00747 0.00000 0.00037 0.00002 106 2S -0.00250 0.00708 0.00000 0.00012 0.00001 31 32 33 34 35 31 3 C 1S 2.05057 32 2S -0.01171 0.30585 33 2PX 0.00000 0.00000 0.39556 34 2PY 0.00000 0.00000 0.00000 0.38813 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.40177 36 3S -0.03405 0.22795 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.10393 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09597 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.10449 40 4XX -0.00134 -0.00191 0.00000 0.00000 0.00000 41 4YY -0.00123 -0.00378 0.00000 0.00000 0.00000 42 4ZZ -0.00141 -0.00045 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 -0.00019 -0.00112 -0.00030 -0.00007 47 2S -0.00020 0.00504 0.02218 0.00611 0.00144 48 2PX -0.00099 0.01925 0.04320 0.01711 0.00385 49 2PY -0.00030 0.00542 0.01653 0.00004 0.00116 50 2PZ -0.00006 0.00120 0.00344 0.00054 0.00120 51 3S 0.00022 0.00306 0.02196 0.00386 0.00053 52 3PX -0.00047 0.00926 0.00903 0.01005 0.00204 53 3PY -0.00017 0.00371 0.00344 -0.00088 -0.00005 54 3PZ -0.00009 0.00115 0.00136 -0.00015 -0.00062 55 4XX -0.00007 0.00142 -0.00058 0.00143 0.00030 56 4YY 0.00000 -0.00022 -0.00030 -0.00018 -0.00001 57 4ZZ 0.00000 -0.00015 -0.00035 -0.00007 0.00003 58 4XY -0.00006 0.00104 0.00172 -0.00004 0.00014 59 4XZ -0.00001 0.00016 0.00029 0.00013 0.00071 60 4YZ 0.00000 0.00004 0.00011 0.00000 0.00012 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00006 -0.00029 0.00000 -0.00001 63 2PX 0.00000 -0.00024 -0.00083 0.00000 -0.00003 64 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 65 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00004 66 3S 0.00001 -0.00064 -0.00180 0.00000 0.00017 67 3PX 0.00007 -0.00176 -0.00145 0.00000 0.00017 68 3PY 0.00000 0.00000 -0.00001 0.00011 0.00000 69 3PZ 0.00000 0.00002 -0.00009 0.00000 -0.00123 70 4XX 0.00000 0.00002 0.00016 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 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00001 -0.00002 -0.00001 0.00000 78 2PX 0.00000 -0.00002 -0.00002 -0.00004 0.00000 79 2PY 0.00000 -0.00001 -0.00004 0.00001 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00003 -0.00051 -0.00158 -0.00017 -0.00004 82 3PX 0.00003 -0.00057 -0.00093 -0.00040 -0.00004 83 3PY 0.00002 -0.00029 -0.00111 0.00018 -0.00003 84 3PZ 0.00000 -0.00004 0.00000 -0.00005 0.00003 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 0.00007 0.00003 0.00031 0.00000 93 8 H 1S 0.00000 -0.00012 -0.00008 -0.00042 0.00000 94 2S 0.00013 -0.00208 -0.00110 -0.00629 0.00001 95 9 H 1S -0.00159 0.02636 0.00195 0.00003 0.09365 96 2S -0.00043 0.00858 0.00112 0.00002 0.06135 97 10 H 1S 0.00000 -0.00012 -0.00019 -0.00032 -0.00002 98 2S 0.00015 -0.00233 -0.00340 -0.00552 -0.00041 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00009 0.00044 0.00002 0.00002 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 -0.00170 0.02778 0.05708 0.02347 0.01731 104 2S -0.00067 0.01076 0.03650 0.01576 0.01169 105 14 H 1S 0.00000 -0.00014 0.00000 -0.00018 -0.00031 106 2S 0.00013 -0.00241 -0.00002 -0.00264 -0.00530 36 37 38 39 40 36 3S 0.28464 37 3PX 0.00000 0.09149 38 3PY 0.00000 0.00000 0.07637 39 3PZ 0.00000 0.00000 0.00000 0.08499 40 4XX -0.00046 0.00000 0.00000 0.00000 0.00125 41 4YY -0.00295 0.00000 0.00000 0.00000 -0.00002 42 4ZZ -0.00026 0.00000 0.00000 0.00000 -0.00020 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 -0.00017 -0.00161 -0.00033 -0.00008 -0.00008 47 2S 0.00557 0.02006 0.00390 0.00119 0.00163 48 2PX 0.02412 0.01378 0.01071 0.00264 -0.00005 49 2PY 0.00942 0.00978 -0.00229 0.00065 0.00153 50 2PZ 0.00283 0.00243 0.00007 0.00062 0.00031 51 3S -0.00517 0.01569 0.00143 0.00019 0.00170 52 3PX 0.00988 0.00059 0.00773 0.00162 0.00025 53 3PY 0.00587 0.00174 -0.00123 -0.00007 0.00045 54 3PZ 0.00365 0.00119 -0.00037 -0.00248 0.00031 55 4XX 0.00257 -0.00012 0.00101 0.00021 0.00010 56 4YY -0.00123 -0.00079 -0.00060 -0.00003 -0.00010 57 4ZZ -0.00027 -0.00036 0.00000 -0.00011 -0.00004 58 4XY 0.00063 0.00024 0.00002 0.00005 -0.00006 59 4XZ 0.00006 0.00002 0.00004 0.00050 -0.00003 60 4YZ 0.00002 0.00003 0.00001 0.00007 0.00000 61 5 C 1S 0.00002 0.00016 0.00000 0.00000 0.00000 62 2S -0.00087 -0.00336 0.00000 -0.00008 0.00002 63 2PX -0.00395 -0.00658 0.00001 -0.00046 0.00012 64 2PY 0.00000 0.00000 0.00020 0.00000 0.00000 65 2PZ 0.00015 0.00027 0.00000 -0.00066 0.00001 66 3S -0.00090 -0.00306 0.00000 0.00041 0.00023 67 3PX -0.00657 -0.00270 0.00000 -0.00011 0.00039 68 3PY 0.00000 -0.00002 0.00062 0.00000 0.00000 69 3PZ 0.00079 0.00068 0.00000 -0.00350 0.00011 70 4XX 0.00041 0.00098 0.00000 0.00005 0.00000 71 4YY -0.00012 -0.00030 0.00000 -0.00001 0.00000 72 4ZZ 0.00001 0.00004 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 -0.00006 0.00000 0.00000 74 4XZ 0.00002 0.00004 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00003 0.00003 0.00001 0.00000 0.00000 77 2S -0.00049 -0.00043 -0.00013 -0.00002 0.00000 78 2PX -0.00048 0.00060 -0.00033 -0.00004 0.00000 79 2PY -0.00058 -0.00098 0.00018 -0.00001 0.00000 80 2PZ -0.00001 0.00015 -0.00001 -0.00010 0.00000 81 3S -0.00430 -0.00609 -0.00037 -0.00017 0.00000 82 3PX -0.00211 -0.00116 -0.00025 -0.00013 0.00008 83 3PY -0.00206 -0.00274 0.00019 -0.00007 -0.00008 84 3PZ -0.00008 0.00046 -0.00006 -0.00020 0.00000 85 4XX 0.00001 0.00006 -0.00007 0.00000 0.00000 86 4YY 0.00001 -0.00006 0.00004 0.00000 0.00000 87 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 88 4XY -0.00002 -0.00005 0.00001 0.00000 0.00000 89 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 91 7 H 1S 0.00005 -0.00001 0.00018 0.00000 0.00000 92 2S 0.00073 0.00001 0.00241 0.00001 0.00000 93 8 H 1S -0.00231 -0.00033 -0.00251 0.00000 0.00001 94 2S -0.00715 -0.00133 -0.00987 0.00000 0.00027 95 9 H 1S 0.03058 0.00176 0.00007 0.06164 -0.00095 96 2S 0.00317 0.00127 0.00006 0.06228 -0.00265 97 10 H 1S -0.00333 -0.00221 -0.00256 -0.00023 -0.00001 98 2S -0.01237 -0.00807 -0.01008 -0.00084 -0.00044 99 11 H 1S 0.00009 0.00025 0.00002 0.00001 0.00000 100 2S 0.00148 0.00365 0.00025 0.00016 -0.00001 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00007 -0.00012 -0.00005 0.00000 0.00000 103 13 H 1S 0.03186 0.03594 0.01430 0.00988 0.00210 104 2S 0.00795 0.03430 0.01458 0.01045 0.00285 105 14 H 1S -0.00169 -0.00020 -0.00177 -0.00201 0.00000 106 2S -0.00623 -0.00042 -0.00496 -0.00932 -0.00018 41 42 43 44 45 41 4YY 0.00120 42 4ZZ -0.00020 0.00192 43 4XY 0.00000 0.00000 0.00130 44 4XZ 0.00000 0.00000 0.00000 0.00072 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00058 46 4 C 1S 0.00000 0.00000 -0.00007 -0.00001 0.00000 47 2S -0.00011 -0.00033 0.00110 0.00020 0.00006 48 2PX -0.00006 -0.00047 0.00168 0.00029 0.00017 49 2PY -0.00016 -0.00015 -0.00002 0.00015 0.00000 50 2PZ 0.00002 0.00003 0.00020 0.00065 0.00018 51 3S -0.00009 -0.00074 0.00056 0.00012 0.00002 52 3PX -0.00003 -0.00073 0.00018 0.00003 0.00005 53 3PY -0.00039 0.00004 0.00011 0.00003 0.00000 54 3PZ 0.00016 -0.00026 0.00006 0.00077 0.00020 55 4XX -0.00007 -0.00002 -0.00010 -0.00003 0.00002 56 4YY 0.00002 0.00000 0.00001 0.00001 0.00000 57 4ZZ 0.00000 0.00002 -0.00002 0.00000 0.00000 58 4XY 0.00000 -0.00002 0.00002 0.00001 0.00000 59 4XZ -0.00003 -0.00001 0.00002 -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 0.00000 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 0.00001 0.00000 66 3S -0.00007 -0.00002 0.00000 -0.00001 0.00000 67 3PX -0.00011 -0.00002 0.00000 0.00001 0.00000 68 3PY 0.00000 0.00000 -0.00008 0.00000 0.00000 69 3PZ 0.00004 -0.00005 0.00000 0.00023 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 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 0.00000 0.00002 0.00002 0.00000 0.00000 82 3PX -0.00006 0.00001 0.00003 0.00000 0.00000 83 3PY 0.00002 0.00002 0.00003 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 -0.00001 0.00000 0.00000 93 8 H 1S 0.00006 0.00000 0.00005 0.00000 0.00000 94 2S 0.00018 -0.00022 0.00022 0.00000 -0.00001 95 9 H 1S -0.00097 0.00747 0.00000 0.00037 0.00002 96 2S -0.00250 0.00708 0.00000 0.00012 0.00001 97 10 H 1S 0.00004 0.00000 0.00003 0.00000 0.00000 98 2S 0.00054 0.00010 0.00006 0.00000 -0.00001 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S -0.00046 -0.00071 0.00263 0.00158 0.00071 104 2S -0.00039 -0.00171 0.00056 0.00035 0.00015 105 14 H 1S -0.00001 0.00005 0.00000 0.00000 0.00007 106 2S -0.00045 0.00091 0.00001 -0.00002 0.00021 46 47 48 49 50 46 4 C 1S 2.05313 47 2S -0.01404 0.32777 48 2PX 0.00000 0.00000 0.41172 49 2PY 0.00000 0.00000 0.00000 0.41497 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.33537 51 3S -0.03054 0.21524 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07835 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07532 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.13373 55 4XX -0.00129 -0.00323 0.00000 0.00000 0.00000 56 4YY -0.00163 0.00220 0.00000 0.00000 0.00000 57 4ZZ -0.00090 -0.01112 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 -0.00077 -0.00264 -0.00103 0.00000 62 2S -0.00078 0.01400 0.03583 0.01341 0.00006 63 2PX -0.00274 0.03561 0.04571 0.03122 0.00048 64 2PY -0.00095 0.01308 0.03152 0.00033 -0.00023 65 2PZ 0.00000 0.00002 0.00050 -0.00021 0.03458 66 3S -0.00009 0.00864 0.01530 0.01042 -0.00001 67 3PX -0.00094 0.01470 0.00169 0.00579 0.00021 68 3PY -0.00058 0.00553 0.01402 -0.00013 -0.00012 69 3PZ 0.00001 0.00000 0.00025 -0.00014 0.05095 70 4XX -0.00012 0.00151 -0.00122 0.00247 0.00001 71 4YY 0.00001 -0.00050 -0.00049 -0.00045 0.00000 72 4ZZ 0.00000 -0.00044 -0.00066 -0.00030 0.00000 73 4XY -0.00020 0.00176 0.00215 -0.00005 0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00001 0.00177 75 4YZ 0.00000 0.00001 0.00002 0.00000 0.00079 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00008 -0.00010 -0.00024 0.00000 78 2PX 0.00000 -0.00005 -0.00004 -0.00008 0.00000 79 2PY 0.00000 -0.00029 -0.00024 -0.00056 -0.00001 80 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00004 81 3S 0.00000 -0.00033 0.00097 -0.00270 -0.00011 82 3PX -0.00006 0.00078 0.00029 0.00233 -0.00007 83 3PY 0.00011 -0.00229 0.00011 -0.00504 -0.00013 84 3PZ 0.00000 0.00004 0.00003 -0.00006 -0.00114 85 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 86 4YY 0.00000 0.00001 0.00003 0.00004 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00002 0.00003 0.00006 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00003 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 0.00011 0.00017 0.00019 0.00000 95 9 H 1S 0.00000 -0.00017 -0.00028 -0.00006 -0.00015 96 2S 0.00019 -0.00314 -0.00291 -0.00084 -0.00452 97 10 H 1S -0.00200 0.03168 0.00000 0.09693 0.00122 98 2S -0.00130 0.01396 0.00000 0.06283 0.00082 99 11 H 1S 0.00000 -0.00023 -0.00077 -0.00001 -0.00001 100 2S 0.00026 -0.00360 -0.01131 -0.00006 -0.00016 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00014 0.00025 0.00027 -0.00001 103 13 H 1S 0.00000 -0.00013 -0.00052 0.00000 0.00000 104 2S 0.00014 -0.00211 -0.00712 0.00001 -0.00003 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00014 0.00003 -0.00011 0.00055 51 52 53 54 55 51 3S 0.24458 52 3PX 0.00000 0.05309 53 3PY 0.00000 0.00000 0.04866 54 3PZ 0.00000 0.00000 0.00000 0.16998 55 4XX -0.00322 0.00000 0.00000 0.00000 0.00136 56 4YY 0.00313 0.00000 0.00000 0.00000 -0.00034 57 4ZZ -0.00726 0.00000 0.00000 0.00000 0.00010 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 -0.00060 -0.00153 -0.00069 0.00000 -0.00014 62 2S 0.01561 0.01722 0.00973 0.00002 0.00162 63 2PX 0.03233 0.00346 0.01022 0.00027 -0.00141 64 2PY 0.00676 0.01219 0.00003 -0.00014 0.00236 65 2PZ -0.00016 0.00032 -0.00019 0.05095 0.00001 66 3S -0.00273 0.00422 0.00724 -0.00004 0.00209 67 3PX 0.01301 -0.00045 0.00220 0.00023 -0.00068 68 3PY 0.00210 0.00844 0.00192 -0.00015 0.00089 69 3PZ -0.00031 0.00032 -0.00021 0.08675 0.00003 70 4XX 0.00097 -0.00043 0.00054 0.00002 0.00017 71 4YY -0.00057 -0.00048 -0.00064 -0.00002 -0.00019 72 4ZZ -0.00084 -0.00042 -0.00031 0.00000 -0.00003 73 4XY 0.00085 0.00009 -0.00002 0.00000 -0.00017 74 4XZ -0.00001 0.00000 0.00000 0.00108 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00057 0.00000 76 6 C 1S 0.00004 0.00006 0.00006 0.00000 0.00000 77 2S -0.00135 -0.00111 -0.00186 0.00001 -0.00001 78 2PX -0.00238 -0.00024 -0.00202 0.00003 0.00000 79 2PY -0.00126 -0.00200 0.00086 -0.00002 -0.00003 80 2PZ 0.00015 -0.00004 0.00017 -0.00145 0.00000 81 3S 0.00065 0.00030 -0.00269 -0.00027 -0.00017 82 3PX -0.00086 -0.00013 0.00143 -0.00015 0.00003 83 3PY -0.00301 -0.00074 -0.00169 -0.00025 -0.00031 84 3PZ 0.00062 0.00002 0.00034 -0.00689 0.00000 85 4XX 0.00003 0.00006 0.00001 -0.00001 0.00000 86 4YY 0.00011 0.00009 0.00021 0.00003 0.00000 87 4ZZ 0.00002 -0.00001 0.00003 -0.00001 0.00000 88 4XY 0.00019 0.00003 0.00019 -0.00001 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00000 90 4YZ 0.00000 -0.00001 0.00001 0.00031 0.00000 91 7 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 92 2S 0.00016 0.00000 0.00010 0.00001 0.00000 93 8 H 1S 0.00006 0.00015 0.00001 0.00001 0.00000 94 2S 0.00093 0.00165 0.00053 0.00000 0.00001 95 9 H 1S -0.00108 -0.00220 0.00040 -0.00308 0.00000 96 2S -0.00438 -0.00436 0.00034 -0.01565 -0.00024 97 10 H 1S 0.03862 -0.00001 0.04510 0.00044 -0.00130 98 2S 0.02299 0.00000 0.04193 0.00038 -0.00354 99 11 H 1S -0.00410 -0.00227 -0.00020 -0.00002 0.00016 100 2S -0.01541 -0.01220 -0.00059 -0.00013 0.00098 101 12 H 1S 0.00011 0.00016 0.00009 -0.00001 0.00000 102 2S 0.00174 0.00179 0.00145 -0.00013 0.00001 103 13 H 1S -0.00262 -0.00179 0.00003 -0.00006 0.00012 104 2S -0.00879 -0.00696 0.00002 -0.00027 0.00078 105 14 H 1S -0.00016 -0.00009 -0.00025 0.00027 0.00000 106 2S -0.00131 -0.00004 -0.00081 0.00358 -0.00002 56 57 58 59 60 56 4YY 0.00182 57 4ZZ -0.00004 0.00093 58 4XY 0.00000 0.00000 0.00094 59 4XZ 0.00000 0.00000 0.00000 0.00074 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00022 61 5 C 1S 0.00002 0.00000 -0.00019 0.00000 0.00000 62 2S -0.00050 -0.00047 0.00179 0.00000 0.00000 63 2PX -0.00005 -0.00081 0.00251 0.00000 0.00001 64 2PY -0.00040 -0.00024 -0.00004 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00001 0.00206 0.00062 66 3S -0.00117 -0.00066 0.00050 0.00000 0.00000 67 3PX 0.00005 -0.00046 0.00005 0.00000 0.00000 68 3PY -0.00057 -0.00019 -0.00005 0.00000 0.00000 69 3PZ 0.00000 -0.00001 0.00000 0.00128 0.00035 70 4XX -0.00024 -0.00002 -0.00012 0.00000 0.00000 71 4YY 0.00006 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00001 0.00002 -0.00004 0.00000 0.00000 73 4XY 0.00002 -0.00004 0.00004 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00007 0.00004 75 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00003 0.00000 0.00001 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00013 0.00000 0.00007 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 81 3S 0.00033 0.00000 0.00013 0.00000 0.00000 82 3PX -0.00012 -0.00003 0.00002 0.00000 0.00000 83 3PY 0.00068 0.00001 0.00014 0.00000 0.00001 84 3PZ 0.00002 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00003 0.00000 0.00009 0.00001 96 2S 0.00005 0.00036 -0.00005 0.00036 0.00001 97 10 H 1S 0.00741 -0.00072 0.00000 0.00000 0.00017 98 2S 0.00656 -0.00078 0.00000 0.00000 0.00003 99 11 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 100 2S -0.00043 0.00013 -0.00007 0.00002 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00002 0.00000 0.00000 0.00000 0.00000 103 13 H 1S -0.00001 0.00000 0.00000 0.00001 0.00000 104 2S -0.00025 -0.00005 -0.00003 0.00003 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00003 -0.00001 -0.00002 0.00000 61 62 63 64 65 61 5 C 1S 2.05262 62 2S -0.01389 0.32805 63 2PX 0.00000 0.00000 0.42456 64 2PY 0.00000 0.00000 0.00000 0.40688 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.33770 66 3S -0.02904 0.19853 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.06209 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.07711 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.12975 70 4XX -0.00156 0.00118 0.00000 0.00000 0.00000 71 4YY -0.00135 -0.00242 0.00000 0.00000 0.00000 72 4ZZ -0.00092 -0.01093 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 -0.00030 0.00000 -0.00182 -0.00004 77 2S -0.00030 0.00713 0.00000 0.03274 0.00065 78 2PX 0.00000 0.00000 0.00052 0.00000 0.00000 79 2PY -0.00182 0.03274 0.00000 0.08524 0.00286 80 2PZ -0.00004 0.00065 0.00000 0.00286 0.00611 81 3S -0.00023 0.00985 0.00000 0.03048 0.00021 82 3PX 0.00000 0.00000 0.00965 0.00000 0.00000 83 3PY -0.00143 0.02001 0.00000 0.01991 0.00104 84 3PZ -0.00003 0.00046 0.00000 0.00101 0.00800 85 4XX 0.00000 -0.00041 0.00000 -0.00114 -0.00002 86 4YY -0.00019 0.00328 0.00000 0.00233 0.00028 87 4ZZ 0.00000 -0.00025 0.00000 -0.00053 0.00002 88 4XY 0.00000 0.00000 0.00155 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00004 0.00000 0.00000 90 4YZ -0.00001 0.00013 0.00000 0.00031 0.00130 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00011 0.00001 0.00048 0.00001 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00002 0.00001 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 96 2S 0.00000 0.00007 0.00024 0.00000 -0.00082 97 10 H 1S 0.00000 -0.00024 -0.00025 -0.00054 0.00000 98 2S 0.00023 -0.00324 -0.00254 -0.00776 -0.00004 99 11 H 1S -0.00199 0.03137 0.07576 0.02064 0.00234 100 2S -0.00119 0.01198 0.05029 0.01348 0.00147 101 12 H 1S 0.00000 -0.00014 -0.00012 -0.00051 -0.00001 102 2S 0.00016 -0.00232 -0.00216 -0.00790 -0.00026 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00012 0.00035 0.00004 -0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00001 0.00000 0.00006 0.00014 66 67 68 69 70 66 3S 0.21736 67 3PX 0.00000 0.03994 68 3PY 0.00000 0.00000 0.05167 69 3PZ 0.00000 0.00000 0.00000 0.15737 70 4XX 0.00177 0.00000 0.00000 0.00000 0.00132 71 4YY -0.00128 0.00000 0.00000 0.00000 -0.00024 72 4ZZ -0.00662 0.00000 0.00000 0.00000 -0.00001 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 -0.00023 0.00000 -0.00143 -0.00003 0.00000 77 2S 0.00985 0.00000 0.02001 0.00046 -0.00041 78 2PX 0.00000 0.00965 0.00000 0.00000 0.00000 79 2PY 0.03048 0.00000 0.01991 0.00101 -0.00114 80 2PZ 0.00021 0.00000 0.00104 0.00800 -0.00002 81 3S 0.00165 0.00000 0.01591 -0.00059 -0.00180 82 3PX 0.00000 0.00997 0.00000 0.00000 0.00000 83 3PY 0.01591 0.00000 0.00389 0.00039 -0.00182 84 3PZ -0.00059 0.00000 0.00039 0.00764 -0.00005 85 4XX -0.00180 0.00000 -0.00182 -0.00005 0.00002 86 4YY 0.00348 0.00000 0.00121 0.00019 -0.00002 87 4ZZ -0.00050 0.00000 -0.00041 -0.00007 0.00000 88 4XY 0.00000 0.00024 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00005 0.00000 0.00004 0.00117 0.00000 91 7 H 1S 0.00008 -0.00004 0.00027 0.00000 0.00000 92 2S 0.00123 -0.00036 0.00324 0.00005 -0.00001 93 8 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 94 2S 0.00029 0.00038 0.00011 -0.00005 0.00000 95 9 H 1S -0.00011 -0.00015 0.00000 -0.00076 0.00000 96 2S -0.00055 0.00001 -0.00001 -0.00523 -0.00003 97 10 H 1S -0.00315 -0.00047 -0.00079 0.00000 -0.00003 98 2S -0.00960 -0.00217 -0.00606 -0.00003 -0.00068 99 11 H 1S 0.04118 0.03200 0.00844 0.00098 0.00399 100 2S 0.03139 0.02649 0.00792 0.00077 0.00420 101 12 H 1S -0.00422 0.00042 -0.00299 -0.00017 0.00000 102 2S -0.01627 0.00060 -0.01160 -0.00075 0.00017 103 13 H 1S 0.00008 0.00010 0.00004 -0.00001 0.00000 104 2S 0.00092 0.00124 0.00040 -0.00010 -0.00002 105 14 H 1S 0.00006 0.00007 0.00007 0.00004 0.00000 106 2S 0.00080 0.00059 0.00066 0.00131 0.00000 71 72 73 74 75 71 4YY 0.00129 72 4ZZ 0.00008 0.00088 73 4XY 0.00000 0.00000 0.00134 74 4XZ 0.00000 0.00000 0.00000 0.00045 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00063 76 6 C 1S -0.00019 0.00000 0.00000 0.00000 -0.00001 77 2S 0.00328 -0.00025 0.00000 0.00000 0.00013 78 2PX 0.00000 0.00000 0.00155 0.00004 0.00000 79 2PY 0.00233 -0.00053 0.00000 0.00000 0.00031 80 2PZ 0.00028 0.00002 0.00000 0.00000 0.00130 81 3S 0.00348 -0.00050 0.00000 0.00000 0.00005 82 3PX 0.00000 0.00000 0.00024 0.00000 0.00000 83 3PY 0.00121 -0.00041 0.00000 0.00000 0.00004 84 3PZ 0.00019 -0.00007 0.00000 0.00000 0.00117 85 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 86 4YY -0.00002 -0.00006 0.00000 0.00000 0.00000 87 4ZZ -0.00006 0.00001 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 -0.00023 -0.00001 0.00000 89 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00010 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 -0.00001 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 0.00001 0.00000 -0.00002 0.00000 97 10 H 1S 0.00011 0.00000 0.00006 0.00000 0.00000 98 2S 0.00110 0.00009 0.00016 0.00000 0.00000 99 11 H 1S -0.00096 -0.00072 0.00300 0.00030 0.00006 100 2S -0.00167 -0.00070 0.00068 0.00006 0.00001 101 12 H 1S 0.00001 0.00000 0.00005 0.00000 0.00000 102 2S -0.00025 0.00007 0.00030 0.00001 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00001 -0.00001 76 77 78 79 80 76 6 C 1S 2.05262 77 2S -0.01389 0.32805 78 2PX 0.00000 0.00000 0.42456 79 2PY 0.00000 0.00000 0.00000 0.40688 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.33770 81 3S -0.02904 0.19853 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.06209 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.07711 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.12975 85 4XX -0.00156 0.00118 0.00000 0.00000 0.00000 86 4YY -0.00135 -0.00242 0.00000 0.00000 0.00000 87 4ZZ -0.00092 -0.01093 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 -0.00024 -0.00025 -0.00054 0.00000 92 2S 0.00023 -0.00324 -0.00254 -0.00776 -0.00004 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00012 0.00035 0.00004 -0.00001 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00001 0.00000 0.00006 0.00014 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00011 0.00001 0.00048 0.00001 99 11 H 1S 0.00000 -0.00014 -0.00012 -0.00051 -0.00001 100 2S 0.00016 -0.00232 -0.00216 -0.00790 -0.00026 101 12 H 1S -0.00199 0.03137 0.07576 0.02064 0.00234 102 2S -0.00119 0.01198 0.05029 0.01348 0.00147 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00002 0.00001 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 106 2S 0.00000 0.00007 0.00024 0.00000 -0.00082 81 82 83 84 85 81 3S 0.21736 82 3PX 0.00000 0.03994 83 3PY 0.00000 0.00000 0.05167 84 3PZ 0.00000 0.00000 0.00000 0.15737 85 4XX 0.00177 0.00000 0.00000 0.00000 0.00132 86 4YY -0.00128 0.00000 0.00000 0.00000 -0.00024 87 4ZZ -0.00662 0.00000 0.00000 0.00000 -0.00001 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 -0.00315 -0.00047 -0.00079 0.00000 -0.00003 92 2S -0.00960 -0.00217 -0.00606 -0.00003 -0.00068 93 8 H 1S 0.00008 0.00010 0.00004 -0.00001 0.00000 94 2S 0.00092 0.00124 0.00040 -0.00010 -0.00002 95 9 H 1S 0.00006 0.00007 0.00007 0.00004 0.00000 96 2S 0.00080 0.00059 0.00066 0.00131 0.00000 97 10 H 1S 0.00008 -0.00004 0.00027 0.00000 0.00000 98 2S 0.00123 -0.00036 0.00324 0.00005 -0.00001 99 11 H 1S -0.00422 0.00042 -0.00299 -0.00017 0.00000 100 2S -0.01627 0.00060 -0.01160 -0.00075 0.00017 101 12 H 1S 0.04118 0.03200 0.00844 0.00098 0.00399 102 2S 0.03139 0.02649 0.00792 0.00077 0.00420 103 13 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 104 2S 0.00029 0.00038 0.00011 -0.00005 0.00000 105 14 H 1S -0.00011 -0.00015 0.00000 -0.00076 0.00000 106 2S -0.00055 0.00001 -0.00001 -0.00523 -0.00003 86 87 88 89 90 86 4YY 0.00129 87 4ZZ 0.00008 0.00088 88 4XY 0.00000 0.00000 0.00134 89 4XZ 0.00000 0.00000 0.00000 0.00045 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00063 91 7 H 1S 0.00011 0.00000 0.00006 0.00000 0.00000 92 2S 0.00110 0.00009 0.00016 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 0.00000 0.00001 -0.00001 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 99 11 H 1S 0.00001 0.00000 0.00005 0.00000 0.00000 100 2S -0.00025 0.00007 0.00030 0.00001 0.00000 101 12 H 1S -0.00096 -0.00072 0.00300 0.00030 0.00006 102 2S -0.00167 -0.00070 0.00068 0.00006 0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00001 0.00000 -0.00002 0.00000 91 92 93 94 95 91 7 H 1S 0.21637 92 2S 0.11352 0.15729 93 8 H 1S -0.00001 -0.00064 0.21525 94 2S -0.00067 -0.00284 0.11367 0.15703 95 9 H 1S 0.00000 0.00000 -0.00002 -0.00090 0.21337 96 2S 0.00000 0.00003 -0.00118 -0.00487 0.11382 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00001 0.00000 -0.00014 0.00020 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00016 0.00000 0.00001 -0.00001 101 12 H 1S -0.00002 -0.00114 0.00000 0.00000 0.00000 102 2S -0.00103 -0.00584 0.00000 -0.00014 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 -0.00005 -0.00046 104 2S 0.00000 -0.00014 -0.00005 0.00002 -0.00741 105 14 H 1S 0.00000 0.00020 -0.00046 -0.00741 0.00000 106 2S 0.00021 0.00213 -0.00766 -0.02222 0.00047 96 97 98 99 100 96 2S 0.16548 97 10 H 1S 0.00021 0.21637 98 2S 0.00213 0.11352 0.15729 99 11 H 1S 0.00000 -0.00002 -0.00114 0.21739 100 2S -0.00017 -0.00103 -0.00584 0.11592 0.16574 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00068 102 2S 0.00001 0.00000 -0.00016 -0.00068 -0.00373 103 13 H 1S -0.00766 -0.00001 -0.00064 0.00000 0.00000 104 2S -0.02222 -0.00067 -0.00284 0.00000 -0.00014 105 14 H 1S 0.00047 0.00000 0.00000 0.00000 0.00000 106 2S 0.00576 0.00000 0.00003 0.00000 0.00001 101 102 103 104 105 101 12 H 1S 0.21739 102 2S 0.11592 0.16574 103 13 H 1S 0.00000 0.00000 0.21525 104 2S 0.00000 0.00001 0.11367 0.15703 105 14 H 1S 0.00000 -0.00001 -0.00002 -0.00090 0.21337 106 2S 0.00000 -0.00017 -0.00118 -0.00487 0.11382 106 106 2S 0.16548 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.70786 3 2PX 0.74277 4 2PY 0.73833 5 2PZ 0.56638 6 3S 0.53291 7 3PX 0.18346 8 3PY 0.23508 9 3PZ 0.41582 10 4XX 0.00014 11 4YY 0.01411 12 4ZZ -0.02353 13 4XY 0.00951 14 4XZ 0.00646 15 4YZ 0.00195 16 2 C 1S 1.99208 17 2S 0.68029 18 2PX 0.70624 19 2PY 0.69363 20 2PZ 0.71189 21 3S 0.59795 22 3PX 0.30105 23 3PY 0.25606 24 3PZ 0.33246 25 4XX 0.00163 26 4YY -0.00285 27 4ZZ 0.00724 28 4XY 0.01051 29 4XZ 0.00561 30 4YZ 0.00492 31 3 C 1S 1.99208 32 2S 0.68029 33 2PX 0.70624 34 2PY 0.69363 35 2PZ 0.71189 36 3S 0.59795 37 3PX 0.30105 38 3PY 0.25606 39 3PZ 0.33246 40 4XX 0.00163 41 4YY -0.00285 42 4ZZ 0.00724 43 4XY 0.01051 44 4XZ 0.00561 45 4YZ 0.00492 46 4 C 1S 1.99186 47 2S 0.70786 48 2PX 0.74277 49 2PY 0.73833 50 2PZ 0.56638 51 3S 0.53291 52 3PX 0.18346 53 3PY 0.23508 54 3PZ 0.41582 55 4XX 0.00014 56 4YY 0.01411 57 4ZZ -0.02353 58 4XY 0.00951 59 4XZ 0.00646 60 4YZ 0.00195 61 5 C 1S 1.99184 62 2S 0.70864 63 2PX 0.75978 64 2PY 0.73306 65 2PZ 0.57774 66 3S 0.50231 67 3PX 0.20188 68 3PY 0.20061 69 3PZ 0.43060 70 4XX 0.01005 71 4YY 0.00173 72 4ZZ -0.02346 73 4XY 0.01195 74 4XZ 0.00384 75 4YZ 0.00534 76 6 C 1S 1.99184 77 2S 0.70864 78 2PX 0.75978 79 2PY 0.73306 80 2PZ 0.57774 81 3S 0.50231 82 3PX 0.20188 83 3PY 0.20061 84 3PZ 0.43060 85 4XX 0.01005 86 4YY 0.00173 87 4ZZ -0.02346 88 4XY 0.01195 89 4XZ 0.00384 90 4YZ 0.00534 91 7 H 1S 0.53225 92 2S 0.34174 93 8 H 1S 0.53050 94 2S 0.32998 95 9 H 1S 0.52574 96 2S 0.32476 97 10 H 1S 0.53225 98 2S 0.34174 99 11 H 1S 0.53343 100 2S 0.34384 101 12 H 1S 0.53343 102 2S 0.34384 103 13 H 1S 0.53050 104 2S 0.32998 105 14 H 1S 0.52574 106 2S 0.32476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934231 0.371965 -0.028050 -0.039849 -0.032211 0.665112 2 C 0.371965 5.031065 0.372943 -0.028050 -0.027372 -0.035436 3 C -0.028050 0.372943 5.031065 0.371965 -0.035436 -0.027372 4 C -0.039849 -0.028050 0.371965 4.934231 0.665112 -0.032211 5 C -0.032211 -0.027372 -0.035436 0.665112 4.826546 0.435981 6 C 0.665112 -0.035436 -0.027372 -0.032211 0.435981 4.826546 7 H 0.361438 -0.051529 0.003777 0.000278 0.005068 -0.035830 8 H -0.029602 0.364904 -0.032908 0.003799 0.000777 0.003142 9 H 0.001472 -0.036899 0.359874 -0.041263 -0.007369 0.003809 10 H 0.000278 0.003777 -0.051529 0.361438 -0.035830 0.005068 11 H 0.005827 -0.000093 0.006482 -0.050021 0.361585 -0.047882 12 H -0.050021 0.006482 -0.000093 0.005827 -0.047882 0.361585 13 H 0.003799 -0.032908 0.364904 -0.029602 0.003142 0.000777 14 H -0.041263 0.359874 -0.036899 0.001472 0.003809 -0.007369 7 8 9 10 11 12 1 C 0.361438 -0.029602 0.001472 0.000278 0.005827 -0.050021 2 C -0.051529 0.364904 -0.036899 0.003777 -0.000093 0.006482 3 C 0.003777 -0.032908 0.359874 -0.051529 0.006482 -0.000093 4 C 0.000278 0.003799 -0.041263 0.361438 -0.050021 0.005827 5 C 0.005068 0.000777 -0.007369 -0.035830 0.361585 -0.047882 6 C -0.035830 0.003142 0.003809 0.005068 -0.047882 0.361585 7 H 0.600692 -0.004162 0.000035 0.000013 -0.000167 -0.008026 8 H -0.004162 0.599606 -0.006978 -0.000140 0.000009 -0.000148 9 H 0.000035 -0.006978 0.606490 0.002543 -0.000178 0.000007 10 H 0.000013 -0.000140 0.002543 0.600692 -0.008026 -0.000167 11 H -0.000167 0.000009 -0.000178 -0.008026 0.614979 -0.005102 12 H -0.008026 -0.000148 0.000007 -0.000167 -0.005102 0.614979 13 H -0.000140 -0.000081 -0.037742 -0.004162 -0.000148 0.000009 14 H 0.002543 -0.037742 0.006698 0.000035 0.000007 -0.000178 13 14 1 C 0.003799 -0.041263 2 C -0.032908 0.359874 3 C 0.364904 -0.036899 4 C -0.029602 0.001472 5 C 0.003142 0.003809 6 C 0.000777 -0.007369 7 H -0.000140 0.002543 8 H -0.000081 -0.037742 9 H -0.037742 0.006698 10 H -0.004162 0.000035 11 H -0.000148 0.000007 12 H 0.000009 -0.000178 13 H 0.599606 -0.006978 14 H -0.006978 0.606490 Mulliken charges: 1 1 C -0.123125 2 C -0.298724 3 C -0.298724 4 C -0.123125 5 C -0.115919 6 C -0.115919 7 H 0.126011 8 H 0.139525 9 H 0.149503 10 H 0.126011 11 H 0.122729 12 H 0.122729 13 H 0.139525 14 H 0.149503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002886 2 C -0.009697 3 C -0.009697 4 C 0.002886 5 C 0.006810 6 C 0.006810 APT charges: 1 1 C -0.029413 2 C 0.103924 3 C 0.103924 4 C -0.029413 5 C 0.000927 6 C 0.000927 7 H -0.002467 8 H -0.031001 9 H -0.043327 10 H -0.002467 11 H 0.001357 12 H 0.001357 13 H -0.031001 14 H -0.043327 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031880 2 C 0.029596 3 C 0.029596 4 C -0.031880 5 C 0.002284 6 C 0.002284 Electronic spatial extent (au): = 508.2422 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= -305.8890 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= 2.185609309524D+02 E-N=-9.769113034800D+02 KE= 2.310703015891D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480501 9 O -0.734333 1.570671 10 O -0.612572 1.422424 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204782 14 O -0.437429 1.017482 15 O -0.414272 1.375257 16 O -0.409562 1.201253 17 O -0.385825 1.195927 18 O -0.364717 1.090230 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264765 25 V 0.097600 0.948798 26 V 0.139795 0.930360 27 V 0.141214 1.058672 28 V 0.153443 0.988458 29 V 0.168560 1.270643 30 V 0.173890 1.208532 31 V 0.194521 1.184217 32 V 0.212148 1.077905 33 V 0.234541 1.426754 34 V 0.256380 1.641256 35 V 0.269876 1.467272 36 V 0.342131 1.413706 37 V 0.408896 1.816894 38 V 0.482374 1.628606 39 V 0.487835 1.517305 40 V 0.530976 1.953125 41 V 0.552171 1.763347 42 V 0.582335 1.938946 43 V 0.586189 2.105784 44 V 0.601589 2.225640 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561523 48 V 0.648332 1.998515 49 V 0.661960 2.269029 50 V 0.724546 2.229230 51 V 0.734608 2.176106 52 V 0.765701 2.541463 53 V 0.833980 2.578703 54 V 0.850222 2.671699 55 V 0.851674 2.756099 56 V 0.865269 2.638508 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912473 2.524905 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 2.232262 65 V 1.086372 2.133934 66 V 1.166673 2.259555 67 V 1.250755 2.325893 68 V 1.345361 2.443750 69 V 1.385946 2.442058 70 V 1.410979 2.481268 71 V 1.508579 2.637382 72 V 1.517438 2.712555 73 V 1.578981 2.734066 74 V 1.598498 2.740594 75 V 1.703701 2.741709 76 V 1.727591 3.076560 77 V 1.852888 3.098458 78 V 1.861001 3.120666 79 V 1.902086 3.181700 80 V 1.933572 3.448198 81 V 1.943595 3.337605 82 V 2.007152 3.402463 83 V 2.036411 3.319204 84 V 2.054975 3.426341 85 V 2.181406 3.483693 86 V 2.187770 3.600059 87 V 2.226552 3.577724 88 V 2.238289 3.487725 89 V 2.327947 3.649376 90 V 2.383352 3.764997 91 V 2.389471 3.743272 92 V 2.520274 3.898883 93 V 2.530306 4.099592 94 V 2.559967 3.895593 95 V 2.609144 4.085040 96 V 2.679317 4.302159 97 V 2.691860 4.552066 98 V 2.744467 4.443222 99 V 2.945961 4.824676 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 10.231129 106 V 4.602417 10.324147 Total kinetic energy from orbitals= 2.310703015891D+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 --- -12.5880 -7.8219 -4.9419 -0.0008 -0.0007 -0.0004 Low frequencies --- 189.1874 300.9959 480.9317 Diagonal vibrational polarizability: 0.9949502 1.1421438 3.9889874 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 -- 189.1874 300.9955 480.9317 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 -0.05 0.00 0.00 0.18 0.09 -0.05 -0.05 2 6 -0.04 -0.05 0.14 0.05 0.01 -0.04 0.13 0.13 0.07 3 6 -0.04 0.05 -0.14 -0.05 0.01 -0.04 -0.13 0.13 0.07 4 6 0.02 0.01 0.05 0.00 0.00 0.18 -0.09 -0.05 -0.05 5 6 0.02 0.01 0.09 -0.02 -0.03 -0.13 -0.11 -0.11 0.04 6 6 0.02 -0.01 -0.09 0.02 -0.03 -0.13 0.11 -0.11 0.04 7 1 0.06 -0.03 -0.17 -0.05 0.03 0.45 -0.04 -0.08 -0.34 8 1 0.07 0.00 0.41 -0.07 0.00 -0.29 0.09 0.00 -0.19 9 1 -0.29 0.28 -0.18 -0.34 0.08 -0.09 -0.31 0.33 0.03 10 1 0.06 0.03 0.17 0.05 0.03 0.45 0.04 -0.08 -0.34 11 1 0.04 0.04 0.24 -0.04 0.01 -0.13 -0.17 -0.06 -0.15 12 1 0.04 -0.04 -0.24 0.04 0.01 -0.13 0.17 -0.06 -0.15 13 1 0.07 0.00 -0.41 0.07 0.00 -0.29 -0.09 0.00 -0.19 14 1 -0.29 -0.28 0.18 0.34 0.08 -0.09 0.31 0.33 0.03 4 5 6 A A A Frequencies -- 519.3751 572.5835 674.7483 Red. masses -- 2.1597 5.4061 1.2804 Frc consts -- 0.3433 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8366 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.15 0.00 0.34 0.01 -0.04 0.01 0.06 2 6 -0.01 -0.02 -0.01 -0.19 0.06 -0.03 -0.02 -0.04 0.01 3 6 -0.01 0.02 0.01 -0.19 -0.06 0.03 0.02 -0.04 0.01 4 6 0.03 0.00 0.15 0.00 -0.34 -0.01 0.04 0.01 0.06 5 6 0.00 -0.02 -0.17 0.21 -0.03 0.03 0.05 0.04 0.02 6 6 0.00 0.02 0.17 0.21 0.03 -0.03 -0.05 0.04 0.02 7 1 0.01 0.02 0.02 -0.07 0.36 0.19 0.10 -0.05 -0.45 8 1 0.13 -0.05 0.23 -0.03 -0.19 -0.03 -0.13 -0.01 -0.16 9 1 -0.31 0.07 -0.04 -0.18 -0.07 0.03 -0.19 -0.02 -0.03 10 1 0.01 -0.02 -0.02 -0.07 -0.36 -0.19 -0.10 -0.05 -0.45 11 1 -0.04 -0.08 -0.52 0.06 0.22 -0.05 0.03 -0.07 -0.43 12 1 -0.04 0.08 0.52 0.06 -0.22 0.05 -0.03 -0.07 -0.43 13 1 0.13 0.05 -0.23 -0.03 0.19 0.03 0.13 -0.01 -0.16 14 1 -0.31 -0.07 0.04 -0.18 0.07 -0.03 0.19 -0.02 -0.03 7 8 9 A A A Frequencies -- 765.2535 781.6814 858.7737 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0427 0.7945 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.08 0.01 -0.05 -0.03 -0.10 0.13 -0.03 2 6 -0.01 -0.03 0.09 0.00 -0.01 -0.03 0.20 0.16 0.06 3 6 0.01 -0.03 0.09 0.00 0.01 0.03 0.20 -0.16 -0.06 4 6 0.02 -0.05 -0.08 0.01 0.05 0.03 -0.10 -0.13 0.03 5 6 0.09 0.06 -0.02 0.01 0.04 0.13 -0.08 -0.02 0.04 6 6 -0.09 0.06 -0.02 0.01 -0.04 -0.13 -0.08 0.02 -0.04 7 1 0.07 -0.02 0.16 -0.07 0.02 0.62 -0.31 0.15 0.06 8 1 -0.13 -0.16 -0.31 0.03 -0.01 0.04 0.25 0.29 0.30 9 1 -0.22 0.42 0.03 -0.10 0.00 0.01 -0.05 -0.04 -0.10 10 1 -0.07 -0.02 0.16 -0.07 -0.02 -0.62 -0.31 -0.15 -0.06 11 1 0.13 0.06 0.23 -0.02 -0.03 -0.26 -0.14 0.04 -0.05 12 1 -0.13 0.06 0.23 -0.02 0.03 0.26 -0.14 -0.04 0.05 13 1 0.13 -0.16 -0.31 0.03 0.01 -0.04 0.25 -0.29 -0.30 14 1 0.22 0.42 0.03 -0.10 0.00 -0.01 -0.05 0.04 0.10 10 11 12 A A A Frequencies -- 938.2282 971.2256 972.5732 Red. masses -- 2.2688 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3734 0.6526 2.1747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.14 -0.03 -0.05 -0.09 0.00 0.01 0.03 -0.07 2 6 0.15 -0.05 0.03 -0.03 0.09 0.04 -0.03 -0.02 0.00 3 6 -0.15 -0.05 0.03 -0.03 -0.09 -0.04 0.03 -0.02 0.00 4 6 0.08 0.14 -0.03 -0.05 0.09 0.00 -0.01 0.03 -0.07 5 6 0.05 -0.04 -0.02 0.12 0.20 -0.06 -0.02 -0.01 0.08 6 6 -0.05 -0.04 -0.02 0.12 -0.20 0.06 0.02 -0.01 0.08 7 1 -0.23 0.15 -0.05 -0.42 -0.11 -0.11 -0.06 0.09 0.43 8 1 0.33 -0.34 0.04 -0.11 0.19 0.02 -0.01 -0.08 -0.05 9 1 -0.13 -0.16 0.03 -0.05 -0.12 -0.04 0.02 0.08 -0.01 10 1 0.23 0.15 -0.05 -0.42 0.11 0.11 0.06 0.09 0.43 11 1 0.18 -0.24 0.08 0.04 0.38 -0.05 -0.07 -0.12 -0.51 12 1 -0.18 -0.24 0.08 0.04 -0.38 0.05 0.07 -0.12 -0.51 13 1 -0.33 -0.34 0.04 -0.11 -0.19 -0.02 0.01 -0.08 -0.05 14 1 0.13 -0.16 0.03 -0.05 0.12 0.04 -0.02 0.08 -0.01 13 14 15 A A A Frequencies -- 989.2772 1012.6114 1053.4391 Red. masses -- 1.2516 3.2654 1.9997 Frc consts -- 0.7217 1.9727 1.3075 IR Inten -- 0.0431 2.6495 1.1016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.05 0.01 -0.17 -0.01 0.01 0.01 -0.10 2 6 0.00 -0.02 0.01 0.17 0.09 -0.03 -0.02 0.01 0.18 3 6 0.00 0.02 -0.01 -0.17 0.09 -0.03 -0.02 -0.01 -0.18 4 6 -0.01 -0.01 -0.05 -0.01 -0.17 -0.01 0.01 -0.01 0.10 5 6 0.01 0.02 0.08 0.17 0.09 0.02 -0.01 -0.02 0.00 6 6 0.01 -0.02 -0.08 -0.17 0.09 0.02 -0.01 0.02 0.00 7 1 0.04 -0.04 -0.39 0.00 -0.14 0.21 0.02 0.04 0.14 8 1 -0.01 -0.03 -0.02 0.26 0.19 0.26 -0.28 0.02 -0.29 9 1 0.06 0.04 0.00 0.09 -0.21 0.02 0.48 -0.12 -0.09 10 1 0.04 0.04 0.39 0.00 -0.14 0.21 0.02 -0.04 -0.14 11 1 -0.07 -0.05 -0.56 0.14 0.04 -0.30 -0.04 -0.01 -0.14 12 1 -0.07 0.05 0.56 -0.14 0.04 -0.30 -0.04 0.01 0.14 13 1 -0.01 0.03 0.02 -0.26 0.19 0.26 -0.28 -0.02 0.29 14 1 0.06 -0.04 0.00 -0.09 -0.21 0.02 0.48 0.12 0.09 16 17 18 A A A Frequencies -- 1078.0505 1182.5799 1201.1935 Red. masses -- 1.7037 1.0321 1.1379 Frc consts -- 1.1666 0.8505 0.9674 IR Inten -- 2.0316 0.0085 4.0301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 -0.03 0.00 0.01 0.00 0.00 0.00 0.06 2 6 0.06 -0.13 -0.01 0.01 -0.02 -0.02 0.01 -0.01 -0.05 3 6 0.06 0.13 0.01 0.01 0.02 0.02 -0.01 -0.01 -0.05 4 6 -0.05 -0.05 0.03 0.00 -0.01 0.00 0.00 0.00 0.06 5 6 -0.01 0.06 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 6 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 7 1 -0.16 0.05 0.04 0.42 0.02 0.04 0.13 -0.01 -0.07 8 1 0.18 -0.38 -0.09 -0.16 0.30 0.04 0.20 -0.23 0.05 9 1 0.21 0.26 0.04 -0.05 -0.01 0.01 0.37 0.47 0.00 10 1 -0.16 -0.05 -0.04 0.42 -0.02 -0.04 -0.13 -0.01 -0.07 11 1 -0.16 0.34 0.04 -0.22 0.39 -0.03 0.04 -0.07 -0.05 12 1 -0.16 -0.34 -0.04 -0.22 -0.39 0.03 -0.04 -0.07 -0.05 13 1 0.18 0.38 0.09 -0.16 -0.30 -0.04 -0.20 -0.23 0.05 14 1 0.21 -0.26 -0.04 -0.05 0.01 -0.01 -0.37 0.47 0.00 19 20 21 A A A Frequencies -- 1213.4662 1280.9257 1369.8366 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9332 5.0328 0.5168 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.01 -0.03 0.02 -0.03 -0.05 -0.01 -0.01 2 6 0.00 -0.02 0.00 0.01 -0.06 -0.05 -0.05 0.07 0.00 3 6 0.00 -0.02 0.00 0.01 0.06 0.05 0.05 0.07 0.00 4 6 0.04 -0.03 0.01 -0.03 -0.02 0.03 0.05 -0.01 -0.01 5 6 -0.02 0.03 0.01 0.04 -0.01 0.00 0.02 -0.04 0.01 6 6 0.02 0.03 0.01 0.04 0.01 0.00 -0.02 -0.04 0.01 7 1 -0.53 -0.04 -0.08 -0.20 0.02 0.00 0.33 0.00 0.04 8 1 0.05 -0.12 -0.02 -0.27 0.42 0.00 0.23 -0.39 -0.03 9 1 0.05 0.07 0.00 0.10 0.37 0.06 -0.12 -0.19 -0.02 10 1 0.53 -0.04 -0.08 -0.20 -0.02 0.00 -0.33 0.00 0.04 11 1 -0.21 0.37 -0.05 0.13 -0.19 0.00 -0.16 0.30 -0.03 12 1 0.21 0.37 -0.05 0.13 0.19 0.00 0.16 0.30 -0.03 13 1 -0.05 -0.12 -0.02 -0.27 -0.42 0.00 -0.23 -0.39 -0.03 14 1 -0.05 0.07 0.00 0.10 -0.37 -0.06 0.12 -0.19 -0.02 22 23 24 A A A Frequencies -- 1379.4019 1418.5326 1456.0630 Red. masses -- 1.5660 1.5851 1.6795 Frc consts -- 1.7556 1.8792 2.0979 IR Inten -- 2.7516 1.4580 0.0661 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.01 0.09 -0.04 0.02 -0.10 0.04 -0.02 2 6 -0.05 0.14 -0.03 -0.10 0.06 0.00 0.01 0.00 0.00 3 6 -0.05 -0.14 0.03 0.10 0.06 0.00 0.01 0.00 0.00 4 6 0.03 0.03 0.01 -0.09 -0.04 0.02 -0.10 -0.04 0.02 5 6 -0.02 0.01 0.00 -0.01 0.06 -0.01 0.01 0.14 -0.02 6 6 -0.02 -0.01 0.00 0.01 0.06 -0.01 0.01 -0.14 0.02 7 1 0.13 -0.02 0.02 -0.30 -0.06 -0.03 0.49 0.05 0.06 8 1 0.12 -0.10 0.00 0.16 -0.36 -0.03 0.08 -0.04 0.06 9 1 0.26 0.59 0.05 -0.12 -0.13 -0.03 0.10 -0.01 0.00 10 1 0.13 0.02 -0.02 0.30 -0.06 -0.03 0.49 -0.05 -0.06 11 1 -0.06 0.08 -0.02 0.22 -0.38 0.03 0.28 -0.35 0.03 12 1 -0.06 -0.08 0.02 -0.22 -0.38 0.03 0.28 0.35 -0.03 13 1 0.12 0.10 0.00 -0.16 -0.36 -0.03 0.08 0.04 -0.06 14 1 0.26 -0.59 -0.05 0.12 -0.13 -0.03 0.10 0.01 0.00 25 26 27 A A A Frequencies -- 1499.0528 1510.5902 1659.4704 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 0.00 0.00 0.00 0.01 0.00 0.00 0.33 0.16 0.03 2 6 0.04 0.03 0.03 -0.05 -0.03 -0.03 -0.03 -0.03 -0.02 3 6 -0.04 0.03 0.03 -0.05 0.03 0.03 -0.03 0.03 0.02 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 -0.16 -0.03 5 6 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.25 0.28 -0.01 6 6 0.01 0.01 0.00 0.00 0.01 0.00 -0.25 -0.28 0.01 7 1 0.01 0.00 0.00 -0.06 -0.01 -0.01 -0.24 0.19 -0.07 8 1 -0.16 -0.10 -0.47 0.15 0.10 0.47 -0.21 0.19 -0.08 9 1 0.42 -0.24 0.09 0.43 -0.21 0.09 -0.10 -0.03 -0.01 10 1 -0.01 0.00 0.00 -0.06 0.01 0.01 -0.24 -0.19 0.07 11 1 0.01 -0.03 0.00 -0.02 0.02 -0.01 -0.04 -0.17 0.04 12 1 -0.01 -0.03 0.00 -0.02 -0.02 0.01 -0.04 0.17 -0.04 13 1 0.16 -0.10 -0.47 0.15 -0.10 -0.47 -0.21 -0.19 0.08 14 1 -0.42 -0.24 0.09 0.43 0.21 -0.09 -0.10 0.03 0.01 28 29 30 A A A Frequencies -- 1724.2953 2979.8669 2991.0241 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6235 5.6396 IR Inten -- 0.5248 14.8652 63.0664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.29 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 0.01 0.00 0.01 0.00 0.05 0.02 0.01 0.05 3 6 -0.04 0.01 0.00 0.01 0.00 -0.05 -0.02 0.01 0.05 4 6 0.29 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.25 -0.15 0.07 0.00 0.01 0.00 0.00 0.01 0.00 8 1 0.12 -0.03 0.11 -0.04 -0.03 0.04 -0.13 -0.08 0.09 9 1 -0.07 0.01 -0.01 -0.10 0.02 0.69 0.09 -0.01 -0.68 10 1 -0.25 -0.15 0.07 0.00 -0.01 0.00 0.00 0.01 0.00 11 1 0.01 -0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.12 -0.03 0.11 -0.04 0.03 -0.04 0.13 -0.08 0.09 14 1 0.07 0.01 -0.01 -0.10 -0.02 -0.69 -0.09 -0.01 -0.68 31 32 33 A A A Frequencies -- 3075.6361 3075.9603 3166.1220 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3609 41.9964 0.2022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 2 6 -0.04 -0.03 0.04 -0.04 -0.03 0.03 0.00 0.00 0.00 3 6 0.04 -0.03 0.04 -0.04 0.03 -0.03 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.01 7 1 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.42 0.05 8 1 0.52 0.33 -0.29 0.54 0.35 -0.29 -0.02 -0.01 0.01 9 1 0.03 -0.01 -0.16 -0.02 0.01 0.05 0.00 0.00 0.00 10 1 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.42 0.05 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.26 -0.09 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.26 -0.09 13 1 -0.52 0.33 -0.29 0.54 -0.35 0.29 0.02 -0.01 0.01 14 1 -0.03 -0.01 -0.16 -0.02 -0.01 -0.05 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3173.2063 3187.6908 3197.0592 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3288 58.2537 23.5384 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.01 0.00 -0.05 0.01 0.00 0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.05 -0.01 0.00 -0.05 0.01 0.00 -0.04 0.00 5 6 -0.03 -0.02 0.01 -0.04 -0.01 0.01 -0.05 -0.02 0.01 6 6 -0.03 0.02 -0.01 0.04 -0.01 0.01 -0.05 0.02 -0.01 7 1 0.00 0.57 -0.06 0.00 0.56 -0.06 0.00 -0.40 0.05 8 1 0.03 0.02 -0.01 0.02 0.01 -0.01 -0.02 -0.01 0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.00 -0.57 0.06 0.00 0.56 -0.06 0.00 0.40 -0.05 11 1 0.35 0.19 -0.06 0.38 0.19 -0.07 0.50 0.27 -0.09 12 1 0.35 -0.19 0.06 -0.38 0.19 -0.07 0.50 -0.27 0.09 13 1 0.03 -0.02 0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.03719 358.00152 674.92232 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 1124.66 1235.58 1349.90 1397.38 1399.31 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 2387.60 2480.87 4287.36 4303.41 4425.15 4425.62 4555.34 4565.53 4586.37 4599.85 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094537 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.346 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328045D-43 -43.484067 -100.125765 Total V=0 0.994792D+13 12.997732 29.928384 Vib (Bot) 0.110805D-55 -55.955439 -128.842161 Vib (Bot) 1 0.105821D+01 0.024570 0.056576 Vib (Bot) 2 0.631472D+00 -0.199646 -0.459702 Vib (Bot) 3 0.347478D+00 -0.459073 -1.057055 Vib (Bot) 4 0.310963D+00 -0.507292 -1.168082 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336016D+01 0.526360 1.211988 Vib (V=0) 1 0.167039D+01 0.222817 0.513054 Vib (V=0) 2 0.130545D+01 0.115762 0.266551 Vib (V=0) 3 0.110888D+01 0.044886 0.103355 Vib (V=0) 4 0.108881D+01 0.036952 0.085086 Vib (V=0) 5 0.106734D+01 0.028305 0.065174 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105141D+06 5.021772 11.563058 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016729 -0.000000022 0.000000790 2 6 -0.000018390 0.000010522 0.000007244 3 6 -0.000018390 -0.000010521 -0.000007245 4 6 0.000016729 0.000000022 -0.000000789 5 6 -0.000007831 0.000016676 0.000001028 6 6 -0.000007831 -0.000016675 -0.000001028 7 1 0.000001315 0.000000250 0.000003150 8 1 0.000005545 0.000000653 0.000001008 9 1 0.000001344 0.000002010 0.000004216 10 1 0.000001315 -0.000000250 -0.000003150 11 1 0.000001288 -0.000002000 -0.000001828 12 1 0.000001288 0.000002000 0.000001828 13 1 0.000005546 -0.000000653 -0.000001008 14 1 0.000001344 -0.000002010 -0.000004216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018390 RMS 0.000007556 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012444 RMS 0.000003238 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= 76.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018581 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 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R2 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R3 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R4 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R5 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R6 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R7 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R8 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R9 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R10 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R11 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R12 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R13 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R14 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 A1 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A2 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A3 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A4 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A5 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A6 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A7 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A8 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A9 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A10 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A11 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A12 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A13 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A14 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A15 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A16 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A17 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A18 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A19 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A20 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A21 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A22 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A23 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A24 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 D1 0.52509 0.00000 0.00000 -0.00023 -0.00023 0.52487 D2 2.67434 0.00000 0.00000 -0.00024 -0.00024 2.67410 D3 -1.58536 0.00000 0.00000 -0.00030 -0.00030 -1.58566 D4 -2.68532 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D5 -0.53607 0.00000 0.00000 -0.00024 -0.00024 -0.53632 D6 1.48742 0.00000 0.00000 -0.00030 -0.00030 1.48711 D7 -0.03376 0.00000 0.00000 -0.00001 -0.00001 -0.03376 D8 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D9 -3.10504 0.00000 0.00000 0.00000 0.00000 -3.10504 D10 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D11 -0.73682 0.00000 0.00000 0.00034 0.00034 -0.73648 D12 1.36247 0.00000 0.00000 0.00037 0.00037 1.36283 D13 -2.89512 0.00000 0.00000 0.00038 0.00038 -2.89474 D14 -2.89512 0.00000 0.00000 0.00038 0.00038 -2.89474 D15 -0.79583 0.00000 0.00000 0.00041 0.00041 -0.79542 D16 1.22977 0.00000 0.00000 0.00042 0.00042 1.23019 D17 1.36247 0.00000 0.00000 0.00037 0.00037 1.36283 D18 -2.82143 0.00000 0.00000 0.00039 0.00039 -2.82103 D19 -0.79583 0.00000 0.00000 0.00041 0.00041 -0.79542 D20 0.52509 0.00000 0.00000 -0.00023 -0.00023 0.52487 D21 -2.68532 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D22 -1.58536 0.00000 0.00000 -0.00030 -0.00030 -1.58566 D23 1.48742 0.00000 0.00000 -0.00031 -0.00031 1.48711 D24 2.67434 0.00000 0.00000 -0.00024 -0.00024 2.67410 D25 -0.53607 0.00000 0.00000 -0.00024 -0.00024 -0.53632 D26 -0.03376 0.00000 0.00000 -0.00001 -0.00001 -0.03376 D27 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D28 -3.10504 0.00000 0.00000 0.00000 0.00000 -3.10504 D29 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D30 -0.24079 0.00000 0.00000 0.00014 0.00014 -0.24065 D31 2.92091 0.00000 0.00000 0.00014 0.00014 2.92104 D32 2.92091 0.00000 0.00000 0.00014 0.00014 2.92104 D33 -0.20058 0.00000 0.00000 0.00013 0.00013 -0.20045 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000613 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-4.641866D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5397 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0964 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1036 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1036 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3433 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0879 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4672 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4049 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.6676 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.8079 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.9048 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.8645 -DE/DX = 0.0 ! ! A6 A(1,2,14) 108.4323 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.9451 -DE/DX = 0.0 ! ! A8 A(3,2,14) 109.5317 -DE/DX = 0.0 ! ! A9 A(8,2,14) 105.9697 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9048 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.5317 -DE/DX = 0.0 ! ! A12 A(2,3,13) 109.9451 -DE/DX = 0.0 ! ! A13 A(4,3,9) 108.4323 -DE/DX = 0.0 ! ! A14 A(4,3,13) 110.8645 -DE/DX = 0.0 ! ! A15 A(9,3,13) 105.9697 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.4049 -DE/DX = 0.0 ! ! A17 A(3,4,10) 118.6676 -DE/DX = 0.0 ! ! A18 A(5,4,10) 120.8079 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7151 -DE/DX = 0.0 ! ! A20 A(4,5,11) 120.7261 -DE/DX = 0.0 ! ! A21 A(6,5,11) 118.5487 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.7151 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.7261 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.5487 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 30.0856 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 153.2282 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -90.8344 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -153.8574 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -30.7148 -DE/DX = 0.0 ! ! D6 D(7,1,2,14) 85.2226 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.9342 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 176.8888 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -177.9059 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.917 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -42.2169 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 78.0636 -DE/DX = 0.0 ! ! D13 D(1,2,3,13) -165.8781 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -165.8781 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -45.5976 -DE/DX = 0.0 ! ! D16 D(8,2,3,13) 70.4606 -DE/DX = 0.0 ! ! D17 D(14,2,3,4) 78.0636 -DE/DX = 0.0 ! ! D18 D(14,2,3,9) -161.6558 -DE/DX = 0.0 ! ! D19 D(14,2,3,13) -45.5976 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 30.0856 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -153.8574 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) -90.8344 -DE/DX = 0.0 ! ! D23 D(9,3,4,10) 85.2226 -DE/DX = 0.0 ! ! D24 D(13,3,4,5) 153.2282 -DE/DX = 0.0 ! ! D25 D(13,3,4,10) -30.7148 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -1.9342 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 176.8888 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -177.9059 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) 0.917 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -13.7962 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) 167.3557 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 167.3557 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -11.4924 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-291|Freq|RB3LYP|6-31G(d)|C6H8|FD915|08-Mar- 2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq||Title Card Required||0,1|C,0.10548819,-1.4234739247,-0.0927857 573|C,-1.2034410672,-0.7361310025,0.2252875257|C,-1.2034411951,0.73613 05674,-0.2252876892|C,0.1054880014,1.4234736747,0.0927854447|C,1.25201 9319,0.7239376666,0.1186715914|C,1.2520194065,-0.7239377567,-0.1186720 387|H,0.1075227182,-2.5020254058,-0.2349872096|H,-2.045284479,-1.26773 57119,-0.2337602359|H,-1.3692402657,0.7884581995,-1.3151562216|H,0.107 5223932,2.5020251544,0.2349869083|H,2.2027192445,1.2214610351,0.297172 0514|H,2.2027193807,-1.2214609944,-0.2971726037|H,-2.0452846326,1.2677 351615,0.2337601592|H,-1.3692400139,-0.7884586631,1.3151560755||Versio n=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD=1.171e-009|RMSF=7.55 6e-006|ZeroPoint=0.1227953|Thermal=0.1279737|Dipole=-0.1485157,0.,0.|D ipoleDeriv=0.0873576,0.0287894,-0.0560436,-0.0292486,-0.0104171,0.0523 507,-0.1137675,-0.056219,-0.1651802,0.0815717,0.0751786,0.0301499,0.05 67038,0.0241987,0.00145,0.0380639,0.035713,0.2060006,0.0815718,-0.0751 786,-0.0301499,-0.0567038,0.0241987,0.00145,-0.0380639,0.035713,0.2060 007,0.0873577,-0.0287894,0.0560436,0.0292486,-0.0104171,0.0523507,0.11 37675,-0.056219,-0.1651802,0.024369,0.2339492,0.0329942,0.0641745,0.09 83099,0.0341628,0.0340354,0.0891788,-0.1198969,0.024369,-0.2339492,-0. 0329942,-0.0641746,0.0983099,0.0341628,-0.0340354,0.0891788,-0.1198969 ,0.0217139,0.0104886,0.0103277,0.0182689,-0.1390142,-0.0327309,0.02331 73,-0.0386698,0.1098991,-0.0985083,-0.0832916,-0.0476903,-0.0800254,-0 .0190383,-0.0317418,-0.0799933,-0.0478222,0.0245436,-0.0132756,0.02927 53,-0.0341936,-0.0662569,0.0502642,0.0019502,-0.0791599,0.055673,-0.16 69687,0.0217139,-0.0104886,-0.0103277,-0.0182688,-0.1390142,-0.0327309 ,-0.0233173,-0.0386698,0.1098991,-0.1032284,-0.0799231,-0.0326589,-0.0 712004,-0.0043033,-0.025441,-0.0292741,-0.0378537,0.1116025,-0.1032284 ,0.0799231,0.0326589,0.0712004,-0.0043033,-0.025441,0.0292741,-0.03785 37,0.1116024,-0.0985083,0.0832915,0.0476903,0.0800254,-0.0190383,-0.03 17418,0.0799933,-0.0478222,0.0245436,-0.0132756,-0.0292753,0.0341935,0 .0662568,0.0502642,0.0019502,0.0791599,0.055673,-0.1669687|Polar=69.19 99722,0.0000001,69.124834,-0.0000021,2.2732674,34.8189295|PG=C01 [X(C6 H8)]|NImag=0||0.69175346,0.13950531,0.70607231,-0.05699847,0.06446348, 0.15534657,-0.17535900,0.04556309,0.02340838,0.54168906,0.04747666,-0. 11600312,-0.01779986,0.04831062,0.47859546,0.02093881,-0.01124883,-0.0 7596266,0.02822526,0.01864902,0.53414239,0.00225618,0.02904662,-0.0059 8924,-0.08188028,-0.00032247,-0.00311879,0.54168907,0.00809157,-0.0211 7449,0.00145286,0.00032248,-0.17121913,0.03354333,-0.04831061,0.478595 45,-0.00186046,-0.00972246,0.00619995,0.00311879,0.03354333,-0.0903972 7,-0.02822527,0.01864902,0.53414240,-0.00917075,-0.00751583,-0.0041431 7,0.00225618,-0.00809156,0.00186046,-0.17535899,-0.04747667,-0.0209388 0,0.69175351,0.00751583,0.00086830,-0.00126993,-0.02904662,-0.02117450 ,-0.00972246,-0.04556310,-0.11600314,-0.01124883,-0.13950530,0.7060722 7,0.00414317,-0.00126993,-0.00000485,0.00598924,0.00145286,0.00619995, -0.02340837,-0.01779985,-0.07596265,0.05699840,0.06446351,0.15534656,0 .01112212,-0.02561812,-0.00148119,-0.00134690,0.00267186,-0.00238855,- 0.03340758,0.01075546,-0.00615941,-0.40997105,0.18488002,-0.01566613,0 .81297449,-0.02959123,-0.03524369,-0.00684825,0.00433702,0.00116528,0. 00049672,-0.00673446,0.01438015,-0.00069298,0.16904983,-0.21811829,0.0 0074109,-0.06286855,0.61325557,-0.00268710,-0.00186775,0.00727190,-0.0 0137881,0.00227190,-0.00683416,-0.01083429,0.00344007,0.00335230,-0.01 280312,-0.00284552,-0.05455067,0.06167721,0.06847354,0.14344008,-0.409 97100,-0.18488005,0.01566617,-0.03340757,-0.01075546,0.00615942,-0.001 34690,-0.00267186,0.00238855,0.01112212,0.02561812,0.00148119,-0.11076 477,0.01521881,0.00318772,0.81297445,-0.16904985,-0.21811834,0.0007411 1,0.00673445,0.01438015,-0.00069298,-0.00433702,0.00116528,0.00049672, 0.02959123,-0.03524368,-0.00684826,-0.01521880,-0.23397300,-0.03241544 ,0.06286858,0.61325559,0.01280316,-0.00284550,-0.05455067,0.01083429,0 .00344007,0.00335230,0.00137880,0.00227190,-0.00683416,0.00268710,-0.0 0186776,0.00727190,-0.00318771,-0.03241544,-0.06725163,-0.06167730,0.0 6847352,0.14344009,-0.05660647,0.00348146,0.00462096,0.00277750,0.0259 1252,0.00123543,-0.00479761,0.00084927,0.00289789,-0.00057251,-0.00052 466,-0.00031045,-0.00412032,-0.00084693,0.00163078,0.00358983,-0.03001 714,-0.00370448,0.05702524,-0.00095876,-0.33094738,-0.03937600,-0.0021 1233,-0.00852500,-0.00034336,0.00235087,0.00082290,-0.00166888,0.00002 038,0.00078837,0.00023515,-0.00369758,0.00123121,-0.00128056,0.0029713 5,-0.01342103,-0.00304492,0.00073409,0.35058858,0.00613538,-0.03974726 ,-0.03972155,-0.00321978,-0.00463658,0.00275164,0.00017229,-0.00133309 ,0.00084026,0.00109677,-0.00031656,-0.00088223,0.00175252,-0.00071913, 0.01107680,-0.00110292,-0.00026714,0.00555858,-0.00427481,0.04369041,0 .02830790,-0.02339863,-0.01511352,-0.01199521,-0.19923635,-0.09511518, -0.08586231,0.00156617,0.00078791,0.00085343,0.00066624,0.00003964,-0. 00022939,0.00059089,0.00076968,-0.00043702,-0.00305034,0.00459587,0.00 082201,0.00134044,0.00021694,0.00050361,0.21781392,0.01341397,0.009095 05,0.00874674,-0.09577646,-0.10895872,-0.05360626,-0.02588762,-0.01610 148,-0.01277128,0.00314117,-0.00563339,0.00240240,-0.00022735,-0.00028 719,0.00045124,0.00289477,-0.00193524,-0.00091351,-0.00054398,0.000898 80,0.00014371,0.10282253,0.12012055,0.00962722,0.00436310,0.00293766,- 0.08742176,-0.05446965,-0.09602046,0.00990433,0.00681236,0.00334663,-0 .00038694,0.00269070,-0.00007521,-0.00000365,0.00047717,0.00021897,0.0 0036514,-0.00141518,0.00014537,-0.00071379,0.00028308,0.00043925,0.093 07989,0.05757914,0.10286465,0.00031307,0.00007030,0.00076435,-0.000067 60,-0.00041995,0.00011535,-0.05156298,0.00420710,-0.03658381,-0.010194 35,0.00100846,-0.03014806,-0.00143005,-0.00258393,-0.00070320,0.000577 66,-0.00095892,-0.00102658,0.00011599,0.00001361,-0.00001619,0.0005139 4,-0.00030382,0.00070820,0.05719857,-0.00138560,0.00176813,-0.00052833 ,0.00203759,-0.00220041,0.03335321,0.00191307,-0.04905412,0.00601647,- 0.00287264,0.00218875,-0.01406990,-0.00057724,-0.00019634,-0.00023048, 0.00088774,-0.00009899,-0.00201988,0.00021266,-0.00011245,0.00085196,- 0.00002922,0.00210043,-0.00026232,0.00177604,0.05251556,-0.00136671,-0 .00015332,-0.00041220,-0.00004364,0.00147901,-0.01017043,-0.02925240,0 .01155511,-0.28290986,-0.00881193,-0.00231336,-0.00476756,0.00204660,- 0.00395295,0.00067142,0.00080977,0.00256318,0.00026465,-0.00014451,0.0 0012451,-0.00009815,0.00063169,-0.00002712,0.00116362,0.03821516,-0.01 189771,0.31085980,-0.00057251,0.00052466,0.00031045,-0.00479761,-0.000 84927,-0.00289789,0.00277751,-0.02591252,-0.00123543,-0.05660647,-0.00 348142,-0.00462095,0.00358983,0.03001714,0.00370449,-0.00412032,0.0008 4693,-0.00163078,0.00036269,-0.00000459,0.00021991,0.00006276,-0.00166 165,0.00059418,-0.00035462,-0.00015034,-0.00080417,0.05702524,-0.00002 038,0.00078837,0.00023515,-0.00235087,0.00082290,-0.00166888,0.0021123 3,-0.00852500,-0.00034336,0.00095880,-0.33094738,-0.03937600,-0.002971 35,-0.01342102,-0.00304491,0.00369758,0.00123121,-0.00128056,0.0000045 9,-0.00011137,0.00017302,0.00011059,-0.00070526,0.00027605,-0.00062041 ,-0.00057842,-0.00017544,-0.00073412,0.35058858,-0.00109677,-0.0003165 6,-0.00088223,-0.00017229,-0.00133309,0.00084026,0.00321978,-0.0046365 7,0.00275164,-0.00613537,-0.03974727,-0.03972155,0.00110292,-0.0002671 4,0.00555858,-0.00175252,-0.00071913,0.01107680,-0.00021991,0.00017302 ,-0.00157820,0.00003147,-0.00064892,0.00046489,0.00028789,0.00097457,- 0.00063741,0.00427481,0.04369041,0.02830789,0.00080249,0.00065720,-0.0 0015946,0.00048022,0.00047158,-0.00008855,-0.00111085,0.00429434,-0.00 009099,-0.02164086,-0.01532698,-0.00561896,-0.26826871,-0.11052567,-0. 04087826,0.00350474,0.00260477,0.00068301,0.00010168,0.00016778,-0.000 12990,-0.00000080,-0.00009747,0.00000079,-0.00048794,-0.00017877,-0.00 015770,0.00107541,0.00021157,0.00081753,0.28594323,0.00235264,-0.00546 879,-0.00161391,0.00052339,-0.00011781,-0.00018471,0.00251692,-0.00160 950,-0.00181998,0.01708161,0.01180830,0.00346443,-0.11200394,-0.116898 45,-0.02578321,-0.02865809,-0.00985999,-0.00423548,-0.00144137,-0.0008 8378,0.00061711,-0.00010521,0.00017815,-0.00002201,-0.00022780,-0.0001 5571,0.00000246,-0.00036750,0.00095483,0.00121789,0.11885147,0.1204877 6,0.00048628,-0.00172049,0.00081457,-0.00058676,-0.00006168,-0.0004777 3,-0.00189902,-0.00090282,0.01213941,-0.00067661,-0.00031182,0.0038062 8,-0.04068252,-0.02609140,-0.04472834,-0.00416483,-0.00034921,0.001364 72,-0.00026723,-0.00008669,0.00037305,-0.00004107,-0.00014795,-0.00000 365,0.00245731,0.00119846,0.00016491,0.00095986,0.00119362,-0.00689481 ,0.04586689,0.02772903,0.03422162,-0.02164086,0.01532698,0.00561896,-0 .00111085,-0.00429434,0.00009099,0.00048022,-0.00047158,0.00008855,0.0 0080249,-0.00065720,0.00015946,0.00350474,-0.00260477,-0.00068301,-0.2 6826874,0.11052564,0.04087829,0.00107541,-0.00021157,-0.00081753,-0.00 099301,0.00044483,0.00035736,-0.00001854,0.00005070,-0.00004214,0.0001 0168,-0.00016778,0.00012990,0.00061295,0.00063428,-0.00007080,0.285943 26,-0.01708161,0.01180830,0.00346443,-0.00251692,-0.00160950,-0.001819 98,-0.00052339,-0.00011781,-0.00018471,-0.00235264,-0.00546879,-0.0016 1391,0.02865809,-0.00985999,-0.00423548,0.11200392,-0.11689842,-0.0257 8321,0.00036750,0.00095483,0.00121789,-0.00094683,0.00050604,0.0001750 1,0.00010322,0.00005035,0.00004702,0.00144137,-0.00088378,0.00061711,- 0.00063428,0.00100860,0.00040635,-0.11885144,0.12048773,0.00067661,-0. 00031182,0.00380628,0.00189902,-0.00090282,0.01213941,0.00058676,-0.00 006168,-0.00047773,-0.00048628,-0.00172049,0.00081457,0.00416483,-0.00 034921,0.00136472,0.04068255,-0.02609141,-0.04472835,-0.00095986,0.001 19362,-0.00689481,0.00134218,-0.00098994,-0.00031763,0.00003932,0.0001 3453,0.00001198,0.00026723,-0.00008669,0.00037305,0.00007080,0.0004063 5,-0.00047437,-0.04586692,0.02772904,0.03422163,0.00066624,-0.00003964 ,0.00022939,0.00156617,-0.00078791,-0.00085343,-0.19923636,0.09511517, 0.08586232,-0.02339863,0.01511352,0.01199521,-0.00305033,-0.00459587,- 0.00082200,0.00059089,-0.00076968,0.00043702,0.00006276,-0.00011059,-0 .00003147,-0.00001251,0.00046177,-0.00018927,0.00413729,-0.00242858,-0 .00111145,0.00134044,-0.00021694,-0.00050361,-0.00099301,0.00094683,-0 .00134218,-0.00000080,0.00010521,0.00004107,0.21781393,-0.00314117,-0. 00563339,0.00240240,0.02588762,-0.01610147,-0.01277129,0.09577645,-0.1 0895870,-0.05360626,-0.01341397,0.00909505,0.00874675,-0.00289477,-0.0 0193524,-0.00091351,0.00022735,-0.00028719,0.00045124,0.00166165,-0.00 070526,-0.00064892,-0.00046177,0.00001956,-0.00033457,-0.00131932,0.00 070268,0.00011632,0.00054398,0.00089880,0.00014371,-0.00044483,0.00050 604,-0.00098994,0.00009747,0.00017815,-0.00014795,-0.10282251,0.120120 53,0.00038694,0.00269070,-0.00007521,-0.00990433,0.00681236,0.00334663 ,0.08742177,-0.05446965,-0.09602048,-0.00962721,0.00436310,0.00293766, -0.00036514,-0.00141518,0.00014537,0.00000365,0.00047717,0.00021897,-0 .00059418,0.00027605,0.00046489,0.00018927,-0.00033457,-0.00002959,0.0 2592169,-0.01615287,-0.01513449,0.00071379,0.00028308,0.00043925,-0.00 035736,0.00017501,-0.00031762,-0.00000079,-0.00002201,-0.00000365,-0.0 9307991,0.05757914,0.10286467,-0.01019435,-0.00100846,0.03014807,-0.05 156298,-0.00420710,0.03658379,-0.00006760,0.00041995,-0.00011536,0.000 31307,-0.00007030,-0.00076435,0.00057766,0.00095892,0.00102658,-0.0014 3005,0.00258393,0.00070320,-0.00035462,0.00062041,-0.00028789,0.004137 29,0.00131932,-0.02592169,0.00125957,0.00074459,0.00003143,0.00011599, -0.00001361,0.00001619,-0.00001854,-0.00010322,-0.00003932,-0.00048794 ,0.00022780,-0.00245731,0.00051393,0.00030382,-0.00070820,0.05719856,0 .00287263,0.00218875,-0.01406990,-0.00191307,-0.04905412,0.00601648,-0 .00203759,-0.00220041,0.03335321,0.00138560,0.00176813,-0.00052833,-0. 00088774,-0.00009899,-0.00201988,0.00057724,-0.00019634,-0.00023048,0. 00015034,-0.00057842,0.00097457,0.00242858,0.00070268,-0.01615287,-0.0 0074458,-0.00692947,0.00263229,-0.00021266,-0.00011245,0.00085196,-0.0 0005070,0.00005035,0.00013453,0.00017877,-0.00015571,0.00119846,0.0000 2922,0.00210043,-0.00026232,-0.00177604,0.05251556,0.00881193,-0.00231 336,-0.00476756,0.02925237,0.01155511,-0.28290987,0.00004364,0.0014790 1,-0.01017043,0.00136671,-0.00015332,-0.00041220,-0.00080977,0.0025631 8,0.00026465,-0.00204660,-0.00395295,0.00067142,0.00080417,-0.00017544 ,-0.00063741,0.00111145,0.00011632,-0.01513449,-0.00003143,0.00263229, 0.00099373,0.00014451,0.00012451,-0.00009815,0.00004214,0.00004702,0.0 0001198,0.00015770,0.00000246,0.00016491,-0.00063169,-0.00002712,0.001 16362,-0.03821514,-0.01189772,0.31085981||-0.00001673,0.00000002,-0.00 000079,0.00001839,-0.00001052,-0.00000724,0.00001839,0.00001052,0.0000 0724,-0.00001673,-0.00000002,0.00000079,0.00000783,-0.00001668,-0.0000 0103,0.00000783,0.00001668,0.00000103,-0.00000131,-0.00000025,-0.00000 315,-0.00000555,-0.00000065,-0.00000101,-0.00000134,-0.00000201,-0.000 00422,-0.00000131,0.00000025,0.00000315,-0.00000129,0.00000200,0.00000 183,-0.00000129,-0.00000200,-0.00000183,-0.00000555,0.00000065,0.00000 101,-0.00000134,0.00000201,0.00000422|||@ Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White Job cpu time: 0 days 0 hours 7 minutes 34.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 10:47:45 2018.