Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.5235678.cx1/Gau-8094.inp -scrdir=/tmp/pbs.5235678.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 8095. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is the private, development version of the the Gaussian(R) DV system of programs. 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 Development Version, Revision H.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, 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, P. V. Parandekar, N. J. Mayhall, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian DV: EM64L-GDVRevH.01 11-Feb-2009 4-Mar-2011 ****************************************** %nosave %chk=RAS12_24212_test_ori ------------------------ #p HF/4-31g opt pop=full ------------------------ 1/18=20,19=15,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Fri Mar 4 17:55:38 2011, MaxMem= 0 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) --------------------- HF opt for RAS(12,20) --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.35932 0.29051 0. C 1.14744 0.8805 0. C 0.00549 0.13267 0. C -0.00856 -1.22457 0. C 1.23696 -1.88072 0. C 2.40195 -1.13305 0. H 3.25793 0.87136 0. C -1.11513 0.91443 0. C -1.26278 -1.86672 0. H 1.2828 -2.94974 0. H 3.34849 -1.63203 0. C -2.45513 -1.07943 0. C -2.38353 0.33987 0. H -1.32181 -2.93509 0. H -3.40988 -1.5625 0. H -3.26788 0.94222 0. C -0.66727 2.39021 0. C 0.74283 2.36915 0. H 1.39901 3.21433 0. H -1.29818 3.25441 0. NAtoms= 20 NQM= 20 NQMF= 0 NMic= 0 NMicF= 0 NTot= 20. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 12 1 12 12 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 NucSpn= 0 0 0 0 0 0 1 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 12 12 1 1 1 12 12 1 1 AtmWgt= 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 0 1 1 1 0 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 Leave Link 101 at Fri Mar 4 17:55:38 2011, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3479 estimate D2E/DX2 ! ! R2 R(1,6) 1.4242 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.365 estimate D2E/DX2 ! ! R5 R(2,18) 1.5427 estimate D2E/DX2 ! ! R6 R(3,4) 1.3573 estimate D2E/DX2 ! ! R7 R(3,8) 1.3664 estimate D2E/DX2 ! ! R8 R(4,5) 1.4078 estimate D2E/DX2 ! ! R9 R(4,9) 1.409 estimate D2E/DX2 ! ! R10 R(5,6) 1.3843 estimate D2E/DX2 ! ! R11 R(5,10) 1.07 estimate D2E/DX2 ! ! R12 R(6,11) 1.07 estimate D2E/DX2 ! ! R13 R(8,13) 1.3925 estimate D2E/DX2 ! ! R14 R(8,17) 1.5422 estimate D2E/DX2 ! ! R15 R(9,12) 1.4288 estimate D2E/DX2 ! ! R16 R(9,14) 1.07 estimate D2E/DX2 ! ! R17 R(12,13) 1.4211 estimate D2E/DX2 ! ! R18 R(12,15) 1.07 estimate D2E/DX2 ! ! R19 R(13,16) 1.07 estimate D2E/DX2 ! ! R20 R(17,18) 1.4103 estimate D2E/DX2 ! ! R21 R(17,20) 1.07 estimate D2E/DX2 ! ! R22 R(18,19) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.6742 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.1629 estimate D2E/DX2 ! ! A3 A(6,1,7) 121.1629 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.8214 estimate D2E/DX2 ! ! A5 A(1,2,18) 131.1641 estimate D2E/DX2 ! ! A6 A(3,2,18) 108.0145 estimate D2E/DX2 ! ! A7 A(2,3,4) 123.8133 estimate D2E/DX2 ! ! A8 A(2,3,8) 111.88 estimate D2E/DX2 ! ! A9 A(4,3,8) 124.3067 estimate D2E/DX2 ! ! A10 A(3,4,5) 117.1873 estimate D2E/DX2 ! ! A11 A(3,4,9) 117.7053 estimate D2E/DX2 ! ! A12 A(5,4,9) 125.1074 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.5277 estimate D2E/DX2 ! ! A14 A(4,5,10) 120.2362 estimate D2E/DX2 ! ! A15 A(6,5,10) 120.2362 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.9761 estimate D2E/DX2 ! ! A17 A(1,6,11) 119.5119 estimate D2E/DX2 ! ! A18 A(5,6,11) 119.5119 estimate D2E/DX2 ! ! A19 A(3,8,13) 120.7304 estimate D2E/DX2 ! ! A20 A(3,8,17) 108.0184 estimate D2E/DX2 ! ! A21 A(13,8,17) 131.2512 estimate D2E/DX2 ! ! A22 A(4,9,12) 119.4517 estimate D2E/DX2 ! ! A23 A(4,9,14) 120.2741 estimate D2E/DX2 ! ! A24 A(12,9,14) 120.2741 estimate D2E/DX2 ! ! A25 A(9,12,13) 120.5483 estimate D2E/DX2 ! ! A26 A(9,12,15) 119.7259 estimate D2E/DX2 ! ! A27 A(13,12,15) 119.7259 estimate D2E/DX2 ! ! A28 A(8,13,12) 117.2576 estimate D2E/DX2 ! ! A29 A(8,13,16) 121.3712 estimate D2E/DX2 ! ! A30 A(12,13,16) 121.3712 estimate D2E/DX2 ! ! A31 A(8,17,18) 106.0262 estimate D2E/DX2 ! ! A32 A(8,17,20) 126.9869 estimate D2E/DX2 ! ! A33 A(18,17,20) 126.9869 estimate D2E/DX2 ! ! A34 A(2,18,17) 106.0609 estimate D2E/DX2 ! ! A35 A(2,18,19) 126.9696 estimate D2E/DX2 ! ! A36 A(17,18,19) 126.9696 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,18) 180.0 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(7,1,2,18) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,11) 180.0 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(7,1,6,11) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D11 D(18,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(18,2,3,8) 0.0 estimate D2E/DX2 ! ! D13 D(1,2,18,17) 180.0 estimate D2E/DX2 ! ! D14 D(1,2,18,19) 0.0 estimate D2E/DX2 ! ! D15 D(3,2,18,17) 0.0 estimate D2E/DX2 ! ! D16 D(3,2,18,19) 180.0 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D18 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D19 D(8,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(8,3,4,9) 0.0 estimate D2E/DX2 ! ! D21 D(2,3,8,13) 180.0 estimate D2E/DX2 ! ! D22 D(2,3,8,17) 0.0 estimate D2E/DX2 ! ! D23 D(4,3,8,13) 0.0 estimate D2E/DX2 ! ! D24 D(4,3,8,17) 180.0 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D26 D(3,4,5,10) 180.0 estimate D2E/DX2 ! ! D27 D(9,4,5,6) 180.0 estimate D2E/DX2 ! ! D28 D(9,4,5,10) 0.0 estimate D2E/DX2 ! ! D29 D(3,4,9,12) 0.0 estimate D2E/DX2 ! ! D30 D(3,4,9,14) 180.0 estimate D2E/DX2 ! ! D31 D(5,4,9,12) 180.0 estimate D2E/DX2 ! ! D32 D(5,4,9,14) 0.0 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D34 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D35 D(10,5,6,1) 180.0 estimate D2E/DX2 ! ! D36 D(10,5,6,11) 0.0 estimate D2E/DX2 ! ! D37 D(3,8,13,12) 0.0 estimate D2E/DX2 ! ! D38 D(3,8,13,16) 180.0 estimate D2E/DX2 ! ! D39 D(17,8,13,12) 180.0 estimate D2E/DX2 ! ! D40 D(17,8,13,16) 0.0 estimate D2E/DX2 ! ! D41 D(3,8,17,18) 0.0 estimate D2E/DX2 ! ! D42 D(3,8,17,20) 180.0 estimate D2E/DX2 ! ! D43 D(13,8,17,18) 180.0 estimate D2E/DX2 ! ! D44 D(13,8,17,20) 0.0 estimate D2E/DX2 ! ! D45 D(4,9,12,13) 0.0 estimate D2E/DX2 ! ! D46 D(4,9,12,15) 180.0 estimate D2E/DX2 ! ! D47 D(14,9,12,13) 180.0 estimate D2E/DX2 ! ! D48 D(14,9,12,15) 0.0 estimate D2E/DX2 ! ! D49 D(9,12,13,8) 0.0 estimate D2E/DX2 ! ! D50 D(9,12,13,16) 180.0 estimate D2E/DX2 ! ! D51 D(15,12,13,8) 180.0 estimate D2E/DX2 ! ! D52 D(15,12,13,16) 0.0 estimate D2E/DX2 ! ! D53 D(8,17,18,2) 0.0 estimate D2E/DX2 ! ! D54 D(8,17,18,19) 180.0 estimate D2E/DX2 ! ! D55 D(20,17,18,2) 180.0 estimate D2E/DX2 ! ! D56 D(20,17,18,19) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 120 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 4 17:55:39 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.359318 0.290506 0.000000 2 6 0 1.147436 0.880500 0.000000 3 6 0 0.005493 0.132668 0.000000 4 6 0 -0.008563 -1.224572 0.000000 5 6 0 1.236959 -1.880724 0.000000 6 6 0 2.401954 -1.133051 0.000000 7 1 0 3.257931 0.871364 0.000000 8 6 0 -1.115131 0.914428 0.000000 9 6 0 -1.262783 -1.866718 0.000000 10 1 0 1.282801 -2.949742 0.000000 11 1 0 3.348487 -1.632026 0.000000 12 6 0 -2.455128 -1.079426 0.000000 13 6 0 -2.383527 0.339871 0.000000 14 1 0 -1.321806 -2.935089 0.000000 15 1 0 -3.409877 -1.562496 0.000000 16 1 0 -3.267881 0.942215 0.000000 17 6 0 -0.667270 2.390207 0.000000 18 6 0 0.742828 2.369151 0.000000 19 1 0 1.399008 3.214330 0.000000 20 1 0 -1.298185 3.254410 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347870 0.000000 3 C 2.359111 1.365023 0.000000 4 C 2.811107 2.401596 1.357312 0.000000 5 C 2.444163 2.762676 2.360139 1.407786 0.000000 6 C 1.424195 2.372384 2.710179 2.412254 1.384279 7 H 1.070000 2.110515 3.335269 3.881099 3.414427 8 C 3.530025 2.262821 1.366363 2.408280 3.653109 9 C 4.215831 3.654636 2.367714 1.409049 2.499781 10 H 3.414395 3.832634 3.336580 2.154956 1.070000 11 H 2.162078 3.340271 3.780178 3.381686 2.126123 12 C 5.005558 4.101193 2.742960 2.450867 3.778040 13 C 4.743102 3.572111 2.397989 2.843930 4.247230 14 H 4.894399 4.544874 3.342582 2.156497 2.767484 15 H 6.059474 5.170815 3.812916 3.418059 4.657720 16 H 5.664812 4.415748 3.371994 3.913837 5.316256 17 C 3.683610 2.360587 2.355651 3.674305 4.676210 18 C 2.633212 1.542656 2.354893 3.671435 4.278505 19 H 3.077490 2.347350 3.382090 4.656727 5.097631 20 H 4.707659 3.408300 3.383024 4.660944 5.726828 6 7 8 9 10 6 C 0.000000 7 H 2.179535 0.000000 8 C 4.069651 4.373273 0.000000 9 C 3.737454 5.285257 2.785063 0.000000 10 H 2.133745 4.301393 4.547735 2.766394 0.000000 11 H 1.070000 2.505027 5.138902 4.617238 2.450190 12 C 4.857378 6.036938 2.402301 1.428817 4.179737 13 C 5.007028 5.666439 1.392460 2.474895 4.925801 14 H 4.136875 5.955088 3.855062 1.070000 2.604649 15 H 5.827675 7.098121 3.376538 2.168540 4.893432 16 H 6.037695 6.526196 2.152929 3.451163 5.987991 17 C 4.672631 4.208811 1.542239 4.298377 5.684878 18 C 3.875322 2.927304 2.359710 4.686690 5.346232 19 H 4.461572 2.990833 3.407410 5.736043 6.165168 20 H 5.739411 5.141702 2.347131 5.121251 6.719598 11 12 13 14 15 11 H 0.000000 12 C 5.829864 0.000000 13 C 6.061713 1.421103 0.000000 14 H 4.848671 2.174374 3.442763 0.000000 15 H 6.758721 1.070000 2.161572 2.498810 0.000000 16 H 7.099510 2.178899 1.070000 4.338283 2.508733 17 C 5.683719 3.903177 2.673838 5.365370 4.811003 18 C 4.774816 4.703149 3.727207 5.691896 5.718637 19 H 5.223756 5.769811 4.750799 6.724447 6.778159 20 H 6.743056 4.485606 3.110065 6.189544 5.259451 16 17 18 19 20 16 H 0.000000 17 C 2.976551 0.000000 18 C 4.256986 1.410256 0.000000 19 H 5.190603 2.224565 1.070000 0.000000 20 H 3.037424 1.070000 2.224729 2.697491 0.000000 Stoichiometry C12H8 Framework group CS[SG(C12H8)] Deg. of freedom 37 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.345280 0.387862 0.000000 2 6 0 1.110027 0.927216 0.000000 3 6 0 0.000000 0.132781 0.000000 4 6 0 0.042105 -1.223878 0.000000 5 6 0 1.313706 -1.827941 0.000000 6 6 0 2.446772 -1.032712 0.000000 7 1 0 3.219093 1.005398 0.000000 8 6 0 -1.152006 0.867513 0.000000 9 6 0 -1.184475 -1.917362 0.000000 10 1 0 1.403734 -2.894147 0.000000 11 1 0 3.413137 -1.492102 0.000000 12 6 0 -2.408371 -1.180071 0.000000 13 6 0 -2.395547 0.240974 0.000000 14 1 0 -1.199250 -2.987260 0.000000 15 1 0 -3.342317 -1.702225 0.000000 16 1 0 -3.304063 0.806216 0.000000 17 6 0 -0.765582 2.360555 0.000000 18 6 0 0.644181 2.397854 0.000000 19 1 0 1.264834 3.269455 0.000000 20 1 0 -1.431708 3.197918 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5093079 1.2378020 0.6800690 Leave Link 202 at Fri Mar 4 17:55:39 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 4-31G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 100 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 272 primitive gaussians, 124 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 613.1362514052 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 20 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Mar 4 17:55:39 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 100 24 NBsUse= 124 1.00D-06 NBFU= 100 24 Leave Link 302 at Fri Mar 4 17:55:39 2011, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 4 17:55:40 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -459.063175868782 Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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 of the initial guess is 1-A'. Leave Link 401 at Fri Mar 4 17:55:40 2011, MaxMem= 33554432 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=31077669. IEnd= 66030 IEndB= 66030 NGot= 33554432 MDV= 3485390 LenX= 3485390 LenY= 3469573 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -458.010237292777 DIIS: error= 6.92D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -458.010237292777 IErMin= 1 ErrMin= 6.92D-02 ErrMax= 6.92D-02 EMaxC= 1.00D-01 BMatC= 4.26D-01 BMatP= 4.26D-01 IDIUse=3 WtCom= 3.08D-01 WtEn= 6.92D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.360 Goal= None Shift= 0.000 GapD= 0.360 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=9.25D-03 MaxDP=8.16D-02 OVMax= 1.18D-01 Cycle 2 Pass 1 IDiag 1: E= -458.213632582878 Delta-E= -0.203395290101 Rises=F Damp=T DIIS: error= 2.87D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -458.213632582878 IErMin= 2 ErrMin= 2.87D-02 ErrMax= 2.87D-02 EMaxC= 1.00D-01 BMatC= 8.76D-02 BMatP= 4.26D-01 IDIUse=3 WtCom= 7.13D-01 WtEn= 2.87D-01 Coeff-Com: -0.711D+00 0.171D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.508D+00 0.151D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=5.23D-03 MaxDP=5.33D-02 DE=-2.03D-01 OVMax= 3.23D-02 Cycle 3 Pass 1 IDiag 1: E= -458.395481928300 Delta-E= -0.181849345422 Rises=F Damp=F DIIS: error= 2.84D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -458.395481928300 IErMin= 3 ErrMin= 2.84D-03 ErrMax= 2.84D-03 EMaxC= 1.00D-01 BMatC= 8.83D-04 BMatP= 8.76D-02 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.84D-02 Coeff-Com: -0.276D-01 0.359D-01 0.992D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.268D-01 0.349D-01 0.992D+00 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=6.08D-04 MaxDP=7.40D-03 DE=-1.82D-01 OVMax= 1.28D-02 Cycle 4 Pass 1 IDiag 1: E= -458.396303073055 Delta-E= -0.000821144754 Rises=F Damp=F DIIS: error= 2.23D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -458.396303073055 IErMin= 4 ErrMin= 2.23D-03 ErrMax= 2.23D-03 EMaxC= 1.00D-01 BMatC= 2.72D-04 BMatP= 8.83D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.23D-02 Coeff-Com: 0.215D-01-0.606D-01 0.355D+00 0.684D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.210D-01-0.593D-01 0.347D+00 0.691D+00 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=2.16D-04 MaxDP=2.91D-03 DE=-8.21D-04 OVMax= 5.63D-03 Cycle 5 Pass 1 IDiag 1: E= -458.396611730167 Delta-E= -0.000308657112 Rises=F Damp=F DIIS: error= 3.96D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -458.396611730167 IErMin= 5 ErrMin= 3.96D-04 ErrMax= 3.96D-04 EMaxC= 1.00D-01 BMatC= 6.39D-06 BMatP= 2.72D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.96D-03 Coeff-Com: 0.985D-03 0.259D-03-0.718D-01-0.470D-01 0.112D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.981D-03 0.258D-03-0.715D-01-0.469D-01 0.112D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=5.89D-05 MaxDP=6.04D-04 DE=-3.09D-04 OVMax= 2.90D-03 Cycle 6 Pass 1 IDiag 1: E= -458.396634182408 Delta-E= -0.000022452241 Rises=F Damp=F DIIS: error= 2.03D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -458.396634182408 IErMin= 6 ErrMin= 2.03D-04 ErrMax= 2.03D-04 EMaxC= 1.00D-01 BMatC= 1.50D-06 BMatP= 6.39D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.03D-03 Coeff-Com: -0.174D-02 0.572D-02-0.524D-01-0.874D-01 0.302D+00 0.834D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.174D-02 0.571D-02-0.523D-01-0.872D-01 0.301D+00 0.834D+00 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.55D-05 MaxDP=4.19D-04 DE=-2.25D-05 OVMax= 9.48D-04 Cycle 7 Pass 1 IDiag 1: E= -458.396638402281 Delta-E= -0.000004219874 Rises=F Damp=F DIIS: error= 8.89D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -458.396638402281 IErMin= 7 ErrMin= 8.89D-05 ErrMax= 8.89D-05 EMaxC= 1.00D-01 BMatC= 1.58D-07 BMatP= 1.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.567D-03-0.238D-02 0.317D-01 0.344D-01-0.258D+00-0.380D+00 Coeff-Com: 0.157D+01 Coeff: 0.567D-03-0.238D-02 0.317D-01 0.344D-01-0.258D+00-0.380D+00 Coeff: 0.157D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=1.46D-05 MaxDP=2.03D-04 DE=-4.22D-06 OVMax= 7.90D-04 Cycle 8 Pass 1 IDiag 1: E= -458.396639507363 Delta-E= -0.000001105082 Rises=F Damp=F DIIS: error= 1.98D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -458.396639507363 IErMin= 8 ErrMin= 1.98D-05 ErrMax= 1.98D-05 EMaxC= 1.00D-01 BMatC= 1.77D-08 BMatP= 1.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.310D-03-0.112D-02 0.126D-01 0.145D-01-0.869D-01-0.165D+00 Coeff-Com: 0.408D+00 0.819D+00 Coeff: 0.310D-03-0.112D-02 0.126D-01 0.145D-01-0.869D-01-0.165D+00 Coeff: 0.408D+00 0.819D+00 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=2.82D-06 MaxDP=4.98D-05 DE=-1.11D-06 OVMax= 1.25D-04 Cycle 9 Pass 1 IDiag 1: E= -458.396639552163 Delta-E= -0.000000044800 Rises=F Damp=F DIIS: error= 7.17D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -458.396639552163 IErMin= 9 ErrMin= 7.17D-06 ErrMax= 7.17D-06 EMaxC= 1.00D-01 BMatC= 2.15D-09 BMatP= 1.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.341D-04 0.203D-03-0.328D-02-0.410D-02 0.316D-01 0.369D-01 Coeff-Com: -0.194D+00 0.838D-01 0.105D+01 Coeff: -0.341D-04 0.203D-03-0.328D-02-0.410D-02 0.316D-01 0.369D-01 Coeff: -0.194D+00 0.838D-01 0.105D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=1.40D-05 DE=-4.48D-08 OVMax= 5.66D-05 Cycle 10 Pass 1 IDiag 1: E= -458.396639560761 Delta-E= -0.000000008598 Rises=F Damp=F DIIS: error= 4.77D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -458.396639560761 IErMin=10 ErrMin= 4.77D-06 ErrMax= 4.77D-06 EMaxC= 1.00D-01 BMatC= 4.79D-10 BMatP= 2.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.295D-04 0.762D-04-0.519D-03-0.720D-03 0.112D-02 0.819D-02 Coeff-Com: 0.170D-01-0.172D+00-0.204D+00 0.135D+01 Coeff: -0.295D-04 0.762D-04-0.519D-03-0.720D-03 0.112D-02 0.819D-02 Coeff: 0.170D-01-0.172D+00-0.204D+00 0.135D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=5.70D-07 MaxDP=7.85D-06 DE=-8.60D-09 OVMax= 3.11D-05 Cycle 11 Pass 1 IDiag 1: E= -458.396639563145 Delta-E= -0.000000002384 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -458.396639563145 IErMin=11 ErrMin= 1.57D-06 ErrMax= 1.57D-06 EMaxC= 1.00D-01 BMatC= 1.02D-10 BMatP= 4.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.365D-05-0.420D-04 0.828D-03 0.992D-03-0.853D-02-0.910D-02 Coeff-Com: 0.588D-01-0.644D-01-0.296D+00 0.151D+00 0.117D+01 Coeff: 0.365D-05-0.420D-04 0.828D-03 0.992D-03-0.853D-02-0.910D-02 Coeff: 0.588D-01-0.644D-01-0.296D+00 0.151D+00 0.117D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=3.25D-07 MaxDP=5.19D-06 DE=-2.38D-09 OVMax= 1.95D-05 Cycle 12 Pass 1 IDiag 1: E= -458.396639563759 Delta-E= -0.000000000614 Rises=F Damp=F DIIS: error= 6.38D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -458.396639563759 IErMin=12 ErrMin= 6.38D-07 ErrMax= 6.38D-07 EMaxC= 1.00D-01 BMatC= 1.19D-11 BMatP= 1.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.437D-05-0.445D-05-0.715D-04-0.830D-04 0.158D-02 0.129D-03 Coeff-Com: -0.140D-01 0.387D-01 0.105D+00-0.285D+00-0.184D+00 0.134D+01 Coeff: 0.437D-05-0.445D-05-0.715D-04-0.830D-04 0.158D-02 0.129D-03 Coeff: -0.140D-01 0.387D-01 0.105D+00-0.285D+00-0.184D+00 0.134D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=1.25D-07 MaxDP=1.99D-06 DE=-6.14D-10 OVMax= 7.68D-06 Cycle 13 Pass 1 IDiag 1: E= -458.396639563837 Delta-E= -0.000000000078 Rises=F Damp=F DIIS: error= 1.93D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -458.396639563837 IErMin=13 ErrMin= 1.93D-07 ErrMax= 1.93D-07 EMaxC= 1.00D-01 BMatC= 1.39D-12 BMatP= 1.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.578D-06 0.316D-05-0.975D-04-0.115D-03 0.121D-02 0.832D-03 Coeff-Com: -0.884D-02 0.149D-01 0.534D-01-0.860D-01-0.149D+00 0.288D+00 Coeff-Com: 0.886D+00 Coeff: 0.578D-06 0.316D-05-0.975D-04-0.115D-03 0.121D-02 0.832D-03 Coeff: -0.884D-02 0.149D-01 0.534D-01-0.860D-01-0.149D+00 0.288D+00 Coeff: 0.886D+00 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=2.83D-08 MaxDP=3.87D-07 DE=-7.80D-11 OVMax= 1.91D-06 Cycle 14 Pass 1 IDiag 1: E= -458.396639563843 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 6.03D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -458.396639563843 IErMin=14 ErrMin= 6.03D-08 ErrMax= 6.03D-08 EMaxC= 1.00D-01 BMatC= 1.57D-13 BMatP= 1.39D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.864D-06 0.134D-05 0.251D-05 0.350D-05-0.160D-03 0.205D-04 Coeff-Com: 0.175D-02-0.586D-02-0.143D-01 0.415D-01 0.227D-01-0.220D+00 Coeff-Com: 0.670D-01 0.111D+01 Coeff: -0.864D-06 0.134D-05 0.251D-05 0.350D-05-0.160D-03 0.205D-04 Coeff: 0.175D-02-0.586D-02-0.143D-01 0.415D-01 0.227D-01-0.220D+00 Coeff: 0.670D-01 0.111D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=1.58D-07 DE=-6.59D-12 OVMax= 9.23D-07 Cycle 15 Pass 1 IDiag 1: E= -458.396639563843 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 2.35D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -458.396639563843 IErMin=15 ErrMin= 2.35D-08 ErrMax= 2.35D-08 EMaxC= 1.00D-01 BMatC= 1.33D-14 BMatP= 1.57D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-06 0.125D-06 0.426D-05 0.418D-05-0.718D-04-0.378D-04 Coeff-Com: 0.669D-03-0.162D-02-0.429D-02 0.105D-01 0.102D-01-0.461D-01 Coeff-Com: -0.316D-01 0.200D+00 0.862D+00 Coeff: -0.179D-06 0.125D-06 0.426D-05 0.418D-05-0.718D-04-0.378D-04 Coeff: 0.669D-03-0.162D-02-0.429D-02 0.105D-01 0.102D-01-0.461D-01 Coeff: -0.316D-01 0.200D+00 0.862D+00 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=2.02D-09 MaxDP=2.61D-08 DE= 6.82D-13 OVMax= 1.39D-07 SCF Done: E(RHF) = -458.396639564 A.U. after 15 cycles Convg = 0.2022D-08 -V/T = 1.9993 KE= 4.586949326356D+02 PE=-2.294388570085D+03 EE= 7.641607464801D+02 Leave Link 502 at Fri Mar 4 17:55:44 2011, MaxMem= 33554432 cpu: 3.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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 -- -11.22801 -11.22704 -11.22543 -11.22493 -11.22403 Alpha occ. eigenvalues -- -11.22132 -11.22064 -11.21988 -11.21865 -11.21719 Alpha occ. eigenvalues -- -11.21596 -11.18795 -1.20701 -1.11262 -1.10169 Alpha occ. eigenvalues -- -1.01690 -0.98408 -0.97410 -0.86518 -0.84515 Alpha occ. eigenvalues -- -0.79478 -0.77911 -0.71351 -0.69040 -0.66032 Alpha occ. eigenvalues -- -0.63416 -0.60788 -0.58378 -0.58189 -0.55749 Alpha occ. eigenvalues -- -0.55643 -0.54540 -0.50124 -0.47748 -0.47306 Alpha occ. eigenvalues -- -0.44601 -0.43247 -0.32259 -0.30130 -0.28903 Alpha virt. eigenvalues -- 0.06065 0.13935 0.20447 0.21600 0.24554 Alpha virt. eigenvalues -- 0.26702 0.28584 0.29160 0.29778 0.31455 Alpha virt. eigenvalues -- 0.32321 0.33128 0.34274 0.39742 0.44092 Alpha virt. eigenvalues -- 0.45004 0.45401 0.47962 0.49946 0.51403 Alpha virt. eigenvalues -- 0.53436 0.59054 0.62247 0.63621 0.73603 Alpha virt. eigenvalues -- 0.76010 0.77810 0.81681 0.82416 0.86296 Alpha virt. eigenvalues -- 0.86591 0.88295 0.88315 0.88419 0.89846 Alpha virt. eigenvalues -- 0.91494 0.92411 0.93310 0.93574 0.94662 Alpha virt. eigenvalues -- 0.94980 0.95403 0.97326 0.97799 1.00579 Alpha virt. eigenvalues -- 1.01836 1.03983 1.04407 1.07766 1.12406 Alpha virt. eigenvalues -- 1.16938 1.17985 1.18362 1.19116 1.19927 Alpha virt. eigenvalues -- 1.20484 1.21498 1.24615 1.25509 1.28126 Alpha virt. eigenvalues -- 1.31818 1.32583 1.35057 1.38042 1.41562 Alpha virt. eigenvalues -- 1.42654 1.48453 1.48546 1.49861 1.52466 Alpha virt. eigenvalues -- 1.60499 1.61543 1.66590 1.68945 1.70719 Alpha virt. eigenvalues -- 1.73010 1.86842 1.90603 1.91948 1.93729 Alpha virt. eigenvalues -- 1.98617 2.05269 2.36623 2.44233 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -11.22801 -11.22704 -11.22543 -11.22493 -11.22403 1 1 C 1S -0.00086 -0.00084 0.00048 -0.00067 0.00073 2 2S -0.00014 0.00013 -0.00002 0.00003 0.00012 3 2PX 0.00010 0.00007 -0.00006 0.00012 0.00000 4 2PY -0.00023 -0.00015 -0.00001 0.00001 -0.00007 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00180 -0.00185 0.00257 -0.00374 -0.00076 7 3PX 0.00061 0.00128 -0.00108 0.00208 0.00074 8 3PY 0.00160 -0.00092 0.00094 0.00086 0.00029 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.00340 0.00820 -0.00023 -0.00056 -0.00016 11 2S -0.00074 -0.00153 -0.00040 -0.00055 0.00001 12 2PX 0.00027 0.00012 0.00007 -0.00003 -0.00010 13 2PY -0.00037 -0.00048 -0.00005 0.00012 -0.00006 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S 0.00097 0.01790 0.00137 0.00462 0.00458 16 3PX 0.00104 -0.00341 -0.00416 0.00093 -0.00079 17 3PY -0.00008 0.00700 0.00086 -0.00403 -0.00147 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S -0.00007 -0.00010 0.00111 0.00005 -0.00133 20 2S -0.00030 -0.00008 -0.00019 0.00004 -0.00023 21 2PX 0.00007 -0.00012 0.00053 0.00022 0.00015 22 2PY -0.00062 -0.00020 0.00013 0.00037 0.00006 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S -0.00593 -0.00203 -0.00628 -0.00671 0.00566 25 3PX 0.00047 -0.00338 0.00253 -0.00322 -0.00758 26 3PY 0.00796 0.00275 -0.00285 0.00409 -0.00449 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S -0.00007 0.00002 0.00388 0.04258 -0.01987 29 2S -0.00060 -0.00020 -0.00037 -0.00046 0.00039 30 2PX 0.00006 -0.00020 0.00052 0.00126 -0.00034 31 2PY -0.00001 -0.00001 -0.00003 0.00049 -0.00026 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00820 0.00297 0.00221 0.01747 -0.01778 34 3PX -0.00149 0.00469 -0.00564 -0.00742 0.01259 35 3PY 0.00613 0.00231 -0.00056 0.00280 -0.00013 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S 0.00019 -0.00029 -0.00065 0.00131 -0.00186 38 2S 0.00001 0.00009 -0.00031 -0.00011 -0.00014 39 2PX -0.00001 0.00008 -0.00003 0.00026 0.00012 40 2PY 0.00000 -0.00010 0.00001 0.00011 -0.00002 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.00016 -0.00431 0.00335 -0.00036 -0.00364 43 3PX -0.00132 0.00014 -0.00087 -0.00210 -0.00078 44 3PY -0.00144 -0.00224 0.00142 -0.00221 -0.00201 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S -0.00041 -0.00092 0.00013 -0.00079 0.00005 47 2S -0.00030 -0.00046 0.00000 -0.00048 0.00003 48 2PX 0.00000 0.00007 0.00001 0.00004 -0.00007 49 2PY 0.00000 -0.00009 0.00004 0.00001 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00303 0.00227 -0.00040 0.00404 0.00184 52 3PX -0.00115 -0.00257 0.00064 -0.00263 -0.00049 53 3PY 0.00072 0.00038 0.00006 0.00031 -0.00062 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S -0.00019 0.00012 -0.00010 -0.00010 -0.00007 56 2S -0.00029 -0.00019 -0.00003 -0.00040 -0.00018 57 8 C 1S 0.01280 -0.00894 0.09748 -0.03403 -0.03401 58 2S -0.00116 0.00057 0.00245 -0.00150 -0.00094 59 2PX -0.00025 -0.00006 0.00142 -0.00023 -0.00018 60 2PY -0.00060 0.00017 0.00085 0.00017 -0.00010 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S 0.01040 -0.01382 0.01794 -0.00425 -0.01480 63 3PX 0.00089 -0.00351 -0.00647 -0.00052 0.00532 64 3PY 0.00445 -0.00594 -0.01001 0.00020 0.00913 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S -0.00022 0.00157 0.13899 0.90975 -0.37160 67 2S 0.00004 0.00001 0.00748 0.05236 -0.02497 68 2PX -0.00003 0.00007 0.00063 0.00030 0.00077 69 2PY -0.00006 0.00009 -0.00037 0.00042 -0.00087 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S -0.00184 0.00344 -0.00943 -0.03965 0.04480 72 3PX 0.00118 0.00089 -0.00203 -0.00096 -0.00282 73 3PY -0.00213 0.00095 -0.00339 -0.00763 0.01674 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S -0.00018 -0.00007 0.00002 -0.00026 -0.00019 76 2S -0.00040 -0.00043 0.00027 -0.00092 -0.00025 77 11 H 1S 0.00000 0.00022 -0.00006 0.00010 -0.00009 78 2S 0.00033 0.00079 -0.00008 0.00072 -0.00016 79 12 C 1S -0.00223 0.00156 0.29360 0.31961 0.89375 80 2S -0.00057 0.00025 0.01371 0.01660 0.05451 81 2PX -0.00004 0.00006 -0.00022 -0.00073 0.00097 82 2PY -0.00006 0.00008 -0.00087 0.00073 0.00049 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S 0.00327 0.00003 0.00799 -0.00275 -0.06199 85 3PX 0.00218 -0.00129 0.00484 0.00568 -0.01681 86 3PY 0.00082 -0.00004 0.00780 -0.00385 -0.00877 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S -0.00321 0.00003 0.93374 -0.23273 -0.22266 89 2S -0.00015 -0.00018 0.05405 -0.01449 -0.01627 90 2PX -0.00010 0.00000 0.00042 -0.00020 -0.00023 91 2PY -0.00026 -0.00002 -0.00006 0.00091 0.00103 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S -0.00199 0.00007 -0.04729 0.01206 0.03777 94 3PX -0.00104 0.00036 -0.01022 0.00085 0.01169 95 3PY 0.00050 0.00153 0.00469 -0.00291 -0.01112 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S -0.00018 -0.00006 -0.00042 -0.00175 0.00081 98 2S -0.00052 0.00010 0.00048 0.00441 0.00067 99 15 H 1S 0.00012 -0.00017 -0.00047 -0.00056 -0.00182 100 2S 0.00068 -0.00043 0.00365 0.00282 0.00212 101 16 H 1S -0.00005 -0.00020 -0.00190 0.00032 0.00057 102 2S -0.00029 -0.00005 0.00399 -0.00085 0.00161 103 17 C 1S 0.88256 -0.45633 0.00211 0.00152 0.00188 104 2S 0.04994 -0.02952 -0.00019 -0.00008 0.00000 105 2PX -0.00020 -0.00124 0.00022 -0.00006 0.00012 106 2PY -0.00051 0.00048 0.00010 -0.00006 0.00012 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.03422 0.04216 0.00335 0.00136 -0.00252 109 3PX -0.00305 0.01291 -0.00026 0.00045 -0.00090 110 3PY 0.00604 -0.00931 -0.00146 -0.00074 0.00096 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.45586 0.88290 0.00124 -0.00172 -0.00023 113 2S 0.02365 0.05299 -0.00009 -0.00006 0.00001 114 2PX 0.00088 -0.00086 -0.00006 0.00004 -0.00006 115 2PY -0.00009 -0.00073 0.00005 -0.00009 -0.00001 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S -0.00345 -0.05418 -0.00087 0.00076 0.00082 118 3PX -0.00488 0.01165 0.00020 0.00092 -0.00008 119 3PY -0.00076 0.01167 0.00051 -0.00010 0.00029 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S -0.00105 -0.00181 -0.00003 -0.00012 -0.00009 122 2S 0.00363 0.00244 -0.00004 -0.00025 -0.00018 123 20 H 1S -0.00190 0.00087 -0.00005 0.00001 -0.00012 124 2S 0.00436 0.00015 -0.00006 0.00029 -0.00023 6 7 8 9 10 O O O O O Eigenvalues -- -11.22132 -11.22064 -11.21988 -11.21865 -11.21719 1 1 C 1S -0.00037 0.96249 -0.14988 -0.14426 -0.00085 2 2S -0.00040 0.05634 -0.00980 -0.01167 -0.00056 3 2PX -0.00005 -0.00053 0.00010 0.00011 0.00010 4 2PY 0.00010 -0.00024 0.00092 0.00097 0.00004 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00333 -0.05285 0.00873 0.03513 0.00640 7 3PX -0.00221 0.01170 -0.00007 -0.01084 -0.00289 8 3PY -0.00171 0.00645 -0.00274 -0.01120 -0.00246 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.00204 0.12609 -0.02896 -0.03053 0.01008 11 2S 0.00003 0.00373 -0.00145 -0.00095 0.00080 12 2PX 0.00019 -0.00169 0.00014 0.00010 0.00008 13 2PY -0.00007 0.00084 0.00025 -0.00007 0.00017 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S -0.00234 0.02065 -0.00296 -0.01465 -0.00510 16 3PX -0.00040 0.00816 0.00092 -0.00576 -0.00079 17 3PY 0.00261 -0.01126 -0.00040 0.00854 0.00356 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S 0.01469 0.00187 0.00146 -0.00292 0.01803 20 2S -0.00284 -0.00022 -0.00023 -0.00006 -0.00269 21 2PX 0.00134 -0.00050 -0.00028 -0.00019 -0.00006 22 2PY -0.00092 0.00003 0.00050 -0.00008 0.00169 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.02679 -0.00577 -0.00465 0.00350 0.02850 25 3PX -0.01011 -0.00362 0.00279 0.00795 0.00109 26 3PY 0.00457 -0.00286 0.00247 -0.00342 -0.01404 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S 0.00240 0.00365 0.12230 -0.09901 0.97975 29 2S 0.00028 -0.00025 0.00443 -0.00435 0.05977 30 2PX 0.00013 -0.00042 -0.00128 0.00037 0.00015 31 2PY -0.00021 -0.00009 0.00043 -0.00028 0.00034 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S -0.00547 0.00197 0.01142 -0.01360 -0.06951 34 3PX 0.00132 0.00614 0.00729 -0.01299 -0.00169 35 3PY -0.00217 -0.00036 0.00229 -0.00039 -0.00832 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S -0.00183 0.08256 0.89830 -0.38774 -0.15224 38 2S -0.00054 0.00444 0.05148 -0.02615 -0.01212 39 2PX 0.00001 -0.00055 -0.00032 -0.00102 0.00104 40 2PY -0.00005 -0.00040 0.00030 -0.00106 -0.00084 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.00177 -0.00947 -0.03823 0.04740 0.02603 43 3PX 0.00004 0.00202 0.00109 0.00258 -0.00515 44 3PY 0.00222 -0.00392 -0.00700 0.01765 0.00931 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S -0.00168 0.19440 0.37608 0.89778 0.04335 47 2S -0.00013 0.00804 0.01950 0.05498 0.00321 48 2PX 0.00011 0.00025 0.00082 -0.00119 0.00004 49 2PY -0.00007 -0.00092 0.00082 0.00021 0.00012 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00267 0.01325 -0.00325 -0.06360 -0.01122 52 3PX 0.00085 -0.00625 -0.00551 0.01828 0.00509 53 3PY -0.00058 0.00838 -0.00386 -0.00661 -0.00163 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.00021 -0.00197 0.00015 0.00042 0.00014 56 2S 0.00082 0.00374 -0.00044 0.00194 0.00079 57 8 C 1S 0.98747 0.00036 0.00190 0.00104 -0.00237 58 2S 0.05917 -0.00030 -0.00042 0.00005 0.00004 59 2PX 0.00030 -0.00007 0.00002 0.00011 -0.00009 60 2PY -0.00053 -0.00007 0.00013 -0.00008 0.00019 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S -0.06155 0.00045 0.00413 0.00494 -0.00292 63 3PX -0.00486 0.00385 -0.00012 0.00117 0.00022 64 3PY 0.00661 0.00187 -0.00347 -0.00155 0.00273 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S 0.00467 0.00062 -0.00739 0.00590 -0.04669 67 2S -0.00013 -0.00022 -0.00088 0.00054 -0.00566 68 2PX -0.00004 0.00007 -0.00034 -0.00004 -0.00100 69 2PY -0.00012 0.00001 0.00002 0.00005 -0.00080 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.00343 0.00366 0.00178 -0.00509 0.01775 72 3PX -0.00042 0.00056 0.00240 0.00062 0.00461 73 3PY 0.00242 0.00184 -0.00116 -0.00260 0.00721 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S 0.00019 -0.00029 -0.00174 0.00086 0.00013 76 2S 0.00073 0.00002 0.00445 0.00067 0.00059 77 11 H 1S 0.00001 -0.00028 -0.00065 -0.00184 -0.00016 78 2S -0.00003 0.00315 0.00322 0.00209 -0.00047 79 12 C 1S 0.01293 -0.00034 0.00176 -0.00065 0.00289 80 2S 0.00104 0.00002 -0.00030 -0.00004 0.00045 81 2PX 0.00003 -0.00002 -0.00006 0.00010 -0.00021 82 2PY -0.00019 0.00004 0.00001 0.00000 0.00015 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S -0.00673 -0.00097 0.00297 0.00231 -0.00582 85 3PX -0.00278 -0.00093 0.00209 0.00076 -0.00296 86 3PY -0.00183 -0.00009 0.00044 -0.00047 -0.00164 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S -0.10844 -0.00055 0.00042 -0.00066 0.00199 89 2S -0.00953 -0.00012 0.00007 0.00007 -0.00017 90 2PX -0.00138 0.00008 -0.00012 0.00002 -0.00007 91 2PY -0.00049 0.00001 0.00000 -0.00007 0.00002 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.02185 0.00295 -0.00280 -0.00079 0.00378 94 3PX 0.00971 0.00134 -0.00169 -0.00084 0.00194 95 3PY -0.00008 0.00070 0.00071 0.00044 -0.00162 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.00010 0.00006 -0.00025 -0.00022 -0.00009 98 2S 0.00058 0.00039 -0.00082 -0.00031 0.00089 99 15 H 1S -0.00006 -0.00007 0.00009 -0.00008 -0.00010 100 2S -0.00023 -0.00016 0.00068 -0.00014 -0.00044 101 16 H 1S -0.00002 -0.00006 -0.00010 -0.00008 0.00011 102 2S 0.00069 0.00007 -0.00034 -0.00025 0.00059 103 17 C 1S -0.01598 0.00037 -0.00042 -0.00002 0.00002 104 2S -0.00277 -0.00013 -0.00001 0.00004 -0.00020 105 2PX 0.00001 0.00005 -0.00003 0.00007 -0.00005 106 2PY 0.00056 0.00006 -0.00008 0.00000 -0.00001 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.01131 -0.00117 0.00049 0.00079 -0.00035 109 3PX 0.00064 -0.00011 -0.00090 0.00000 0.00075 110 3PY -0.00593 0.00058 -0.00007 0.00038 -0.00046 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00191 0.00020 0.00058 0.00085 -0.00013 113 2S 0.00006 -0.00034 -0.00019 -0.00006 -0.00022 114 2PX 0.00019 -0.00021 0.00005 -0.00015 0.00004 115 2PY -0.00001 0.00009 -0.00005 0.00012 0.00001 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S -0.00350 0.00399 0.00170 -0.00235 -0.00059 118 3PX 0.00078 0.00033 -0.00043 0.00094 -0.00055 119 3PY 0.00145 -0.00174 -0.00095 0.00103 -0.00043 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 -0.00005 0.00001 -0.00013 0.00013 122 2S -0.00011 -0.00005 0.00032 -0.00030 0.00036 123 20 H 1S -0.00023 0.00000 -0.00012 -0.00010 0.00015 124 2S 0.00070 0.00000 -0.00023 -0.00021 0.00041 11 12 13 14 15 O O O O O Eigenvalues -- -11.21596 -11.18795 -1.20701 -1.11262 -1.10169 1 1 C 1S -0.13293 0.00039 -0.05383 -0.09233 0.01564 2 2S -0.01139 0.00011 0.09108 0.15934 -0.02569 3 2PX 0.00166 0.00027 -0.04376 -0.04112 0.02649 4 2PY -0.00049 -0.00016 -0.00891 -0.03521 -0.03484 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.02554 -0.00558 0.09989 0.13452 -0.04190 7 3PX -0.01097 0.00300 -0.02013 -0.00237 0.01231 8 3PY -0.00070 0.00276 -0.00238 -0.01090 0.00266 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.98446 -0.01830 -0.08874 -0.05410 0.07253 11 2S 0.05948 -0.00451 0.15271 0.09496 -0.12537 12 2PX -0.00005 0.00128 -0.03224 0.05704 0.03691 13 2PY -0.00066 0.00102 -0.04001 -0.04489 -0.02392 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S -0.06421 0.02118 0.11674 0.06851 -0.09586 16 3PX 0.00361 -0.00588 -0.03524 0.02194 0.01329 17 3PY 0.00750 -0.00937 0.01084 -0.00541 -0.01725 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S 0.01725 0.99318 -0.11984 0.01353 0.02222 20 2S -0.00260 0.06114 0.20601 -0.02360 -0.03943 21 2PX -0.00125 0.00004 0.00503 0.08697 -0.01331 22 2PY -0.00103 -0.00001 0.00815 -0.01649 -0.11756 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.02630 -0.07411 0.14434 -0.01762 -0.01321 25 3PX 0.00978 -0.00048 0.00659 0.03386 -0.00701 26 3PY 0.00593 0.00472 -0.03922 -0.00678 -0.03825 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S -0.01022 -0.01896 -0.08793 -0.00752 -0.09481 29 2S -0.00052 -0.00494 0.15408 0.01321 0.16635 30 2PX -0.00011 0.00005 0.00301 0.07734 -0.00943 31 2PY -0.00022 -0.00175 0.04198 -0.00606 -0.03126 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S -0.00430 0.02635 0.08516 0.00796 0.12973 34 3PX -0.00138 -0.00032 0.00127 0.01150 0.00262 35 3PY -0.00169 0.01565 -0.01136 -0.00466 -0.03139 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S 0.00529 0.00014 -0.05219 -0.06967 -0.07338 38 2S -0.00010 0.00008 0.08890 0.11974 0.12659 39 2PX 0.00006 0.00018 -0.01610 0.02918 -0.02802 40 2PY -0.00010 -0.00004 0.03624 0.04590 0.02726 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.00400 -0.00313 0.07678 0.10459 0.11020 43 3PX 0.00024 -0.00185 0.00090 0.00280 0.00456 44 3PY 0.00266 -0.00395 0.01370 0.00475 0.01104 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.01365 0.00063 -0.04378 -0.09365 -0.03547 47 2S 0.00121 -0.00045 0.07559 0.15948 0.06029 48 2PX -0.00006 0.00009 -0.03086 -0.04397 -0.03093 49 2PY -0.00016 -0.00004 0.01331 0.02583 -0.02384 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00777 0.00606 0.04819 0.14667 0.05790 52 3PX 0.00342 -0.00285 0.00235 -0.01389 -0.00467 53 3PY -0.00197 0.00097 0.00138 0.00542 0.00391 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.00003 -0.00017 0.01903 0.04171 -0.00981 56 2S 0.00068 -0.00062 0.00316 0.00518 -0.00569 57 8 C 1S -0.00228 -0.01538 -0.08009 0.08021 0.04471 58 2S -0.00022 -0.00432 0.13746 -0.14028 -0.07678 59 2PX -0.00020 -0.00133 0.04130 0.02148 -0.05299 60 2PY -0.00007 0.00094 -0.03131 0.03565 -0.04205 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S -0.00215 0.02028 0.11610 -0.10326 -0.06214 63 3PX -0.00020 0.00647 0.03273 0.01525 -0.01644 64 3PY 0.00234 -0.00858 0.00667 0.00085 -0.01455 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S 0.00066 0.00015 -0.04548 0.04691 -0.08734 67 2S -0.00036 0.00007 0.07724 -0.08040 0.15015 68 2PX 0.00001 -0.00017 0.01795 0.02809 0.02106 69 2PY -0.00005 -0.00006 0.03162 -0.03337 0.03842 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.00128 -0.00255 0.06893 -0.07246 0.13656 72 3PX -0.00009 0.00206 -0.00172 0.00104 -0.00493 73 3PY 0.00190 -0.00357 0.01396 -0.00247 0.01450 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S 0.00010 -0.00024 0.01944 0.03002 0.03868 76 2S 0.00061 -0.00076 0.00338 0.00187 0.00951 77 11 H 1S -0.00008 0.00005 0.01484 0.04307 0.01701 78 2S -0.00035 0.00064 -0.00106 0.00779 0.00293 79 12 C 1S 0.00038 0.00051 -0.03486 0.07601 -0.06018 80 2S -0.00001 -0.00044 0.06064 -0.12973 0.10252 81 2PX -0.00010 -0.00009 0.02357 -0.02850 0.03766 82 2PY -0.00008 -0.00003 0.01342 -0.03489 -0.00431 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S -0.00243 0.00557 0.03781 -0.11812 0.09569 85 3PX -0.00066 0.00259 -0.00391 -0.01004 0.00730 86 3PY -0.00068 0.00112 0.00076 -0.00375 0.00547 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00022 0.00031 -0.04310 0.08885 -0.02066 89 2S -0.00037 0.00010 0.07287 -0.15287 0.03707 90 2PX 0.00002 -0.00027 0.03506 -0.04505 -0.00510 91 2PY 0.00011 -0.00017 -0.00594 0.02236 -0.04149 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00281 -0.00495 0.07977 -0.13789 0.01905 94 3PX 0.00210 -0.00290 0.01634 -0.00776 -0.00855 95 3PY -0.00166 0.00253 0.00010 0.01099 -0.00211 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.00016 -0.00024 0.01734 -0.01877 0.04473 98 2S 0.00067 -0.00073 0.00377 0.00035 0.01041 99 15 H 1S 0.00000 0.00005 0.01169 -0.03479 0.02882 100 2S -0.00002 0.00062 -0.00171 -0.00570 0.00509 101 16 H 1S 0.00021 -0.00019 0.01524 -0.04102 0.00749 102 2S 0.00083 -0.00061 0.00233 -0.00668 -0.00285 103 17 C 1S 0.00076 0.00018 -0.04121 0.03028 0.07751 104 2S 0.00000 -0.00021 0.06981 -0.04956 -0.13176 105 2PX -0.00021 0.00011 0.02078 0.00285 -0.05028 106 2PY -0.00003 0.00008 -0.03003 0.02415 0.03046 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.00331 0.00118 0.04949 -0.06403 -0.12035 109 3PX -0.00082 -0.00108 0.00259 -0.01524 -0.00689 110 3PY 0.00138 0.00000 -0.00260 0.01502 0.00772 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S -0.00924 0.00019 -0.04233 0.00388 0.08319 113 2S -0.00237 -0.00021 0.07164 -0.00838 -0.14099 114 2PX -0.00001 -0.00012 -0.01791 0.02407 0.04237 115 2PY 0.00054 0.00006 -0.03249 -0.00710 0.03963 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.01098 0.00132 0.04911 0.01126 -0.13166 118 3PX -0.00028 0.00104 -0.00290 -0.01017 0.00959 119 3PY -0.00590 -0.00001 -0.00232 -0.01087 0.01095 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S -0.00024 -0.00016 0.01438 0.00086 -0.03671 122 2S 0.00074 -0.00015 0.00053 0.00639 -0.00633 123 20 H 1S 0.00000 -0.00016 0.01378 -0.01516 -0.03328 124 2S -0.00011 -0.00017 0.00029 -0.00877 -0.00406 16 17 18 19 20 O O O O O Eigenvalues -- -1.01690 -0.98408 -0.97410 -0.86518 -0.84515 1 1 C 1S -0.10177 0.05580 -0.00537 0.06564 -0.06308 2 2S 0.17678 -0.09496 0.00729 -0.11459 0.11053 3 2PX -0.01454 0.06912 0.00855 -0.08662 -0.02496 4 2PY -0.02747 -0.07457 0.01290 0.06913 0.09038 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.16373 -0.12187 0.04967 -0.13218 0.12345 7 3PX 0.00953 0.01758 -0.01955 -0.03736 0.01272 8 3PY -0.00875 -0.00277 -0.00303 0.00896 0.03006 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S -0.02202 0.09026 -0.00410 -0.06316 -0.00070 11 2S 0.03794 -0.15842 0.00768 0.11033 0.00015 12 2PX 0.10403 -0.03894 0.02967 -0.05542 0.16942 13 2PY -0.01422 0.05283 0.08996 0.01390 0.01702 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S 0.03247 -0.13643 -0.00810 0.12580 0.01535 16 3PX 0.03911 -0.00858 -0.02298 -0.02138 0.05194 17 3PY -0.00959 -0.01324 0.04871 0.02364 -0.00853 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S 0.06498 0.03943 0.08772 -0.00262 0.05924 20 2S -0.11298 -0.06899 -0.15350 0.00472 -0.10162 21 2PX -0.00058 -0.07234 0.03312 0.13313 0.00167 22 2PY 0.04715 0.00884 -0.00011 0.00356 -0.13202 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S -0.10218 -0.06765 -0.14895 0.00423 -0.13989 25 3PX 0.00224 -0.05177 0.02506 0.04746 0.00256 26 3PY 0.03541 -0.00469 -0.03177 -0.00046 -0.03320 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S 0.09484 0.00905 -0.00492 0.00008 -0.07523 29 2S -0.16674 -0.01536 0.01018 0.00011 0.13072 30 2PX -0.00581 0.08884 -0.03803 0.14916 0.01304 31 2PY -0.01942 -0.04202 -0.10966 0.00933 -0.05640 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S -0.14408 -0.02245 -0.01640 -0.00265 0.17411 34 3PX -0.00306 0.05883 -0.02543 0.05221 0.00252 35 3PY 0.01026 -0.00984 -0.04520 0.00326 -0.01326 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S 0.02386 -0.10670 -0.01925 -0.07002 0.00392 38 2S -0.04085 0.18556 0.03232 0.12146 -0.00522 39 2PX 0.08597 0.05461 -0.00646 -0.03651 -0.15021 40 2PY 0.00367 0.02317 -0.01556 0.00035 -0.00695 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.04698 0.17276 0.05577 0.14328 -0.01764 43 3PX 0.01208 0.01739 0.00042 -0.00567 -0.04171 44 3PY -0.00465 -0.01574 0.01112 -0.00615 -0.00808 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S -0.07201 -0.08106 -0.00742 0.05300 0.07136 47 2S 0.12326 0.13803 0.01529 -0.09188 -0.12311 48 2PX 0.01003 -0.04791 0.00050 -0.08124 -0.00467 49 2PY 0.06006 -0.08182 -0.00980 -0.09596 0.07741 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.13290 0.17003 -0.00840 -0.12107 -0.15017 52 3PX -0.00510 -0.01219 0.01703 -0.02699 -0.01659 53 3PY 0.00989 -0.00730 -0.00782 -0.02350 0.02355 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.06257 -0.03599 0.01018 -0.07023 0.06954 56 2S 0.01202 -0.01098 0.00968 -0.02099 0.02209 57 8 C 1S -0.01587 -0.06487 0.06774 0.06547 -0.00540 58 2S 0.02712 0.11411 -0.11840 -0.11452 0.00799 59 2PX -0.09706 -0.03954 -0.00194 -0.04396 -0.16690 60 2PY -0.01893 0.03182 0.09546 -0.01705 0.01269 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S 0.02574 0.08632 -0.11185 -0.13152 0.02796 63 3PX -0.04169 0.00375 0.02176 -0.01431 -0.05144 64 3PY -0.01985 0.04130 0.02093 -0.02294 -0.01188 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S 0.01418 0.05966 -0.09532 0.07201 0.01494 67 2S -0.02433 -0.10447 0.16468 -0.12516 -0.02380 68 2PX -0.08983 0.01949 -0.02239 -0.04007 0.14295 69 2PY 0.00147 -0.02190 0.00177 -0.00007 0.00476 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S -0.03036 -0.07972 0.17310 -0.14645 -0.04340 72 3PX -0.01329 0.00865 -0.01233 -0.00618 0.04085 73 3PY -0.00471 0.01767 -0.00455 0.00755 -0.00520 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S -0.01610 0.07121 0.02139 0.05813 -0.00596 76 2S -0.00543 0.01152 0.01189 0.01734 -0.00483 77 11 H 1S 0.04529 0.05637 0.00699 -0.05989 -0.07908 78 2S 0.01210 0.01543 -0.00261 -0.02103 -0.02767 79 12 C 1S -0.08617 0.03633 -0.06010 -0.05389 0.07205 80 2S 0.14746 -0.05932 0.10338 0.09374 -0.12378 81 2PX -0.01034 -0.03222 0.03606 -0.08441 -0.00500 82 2PY 0.06087 0.04377 -0.06262 0.08582 0.08424 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S 0.16074 -0.09635 0.11607 0.12113 -0.15508 85 3PX 0.00542 -0.02161 0.00122 -0.02932 0.01017 86 3PY 0.01127 -0.00340 -0.00969 0.02005 0.02609 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S -0.10432 -0.04328 0.03913 -0.06034 -0.06864 89 2S 0.18173 0.07178 -0.06764 0.10542 0.11995 90 2PX 0.00868 0.03076 -0.04985 -0.08199 0.01491 91 2PY -0.04121 0.05049 -0.04870 -0.07690 0.09182 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.16484 0.11848 -0.06513 0.12350 0.13976 94 3PX -0.01258 0.02593 -0.00298 -0.03453 -0.01293 95 3PY -0.00974 -0.00244 -0.00249 -0.01202 0.02927 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S -0.01050 -0.03497 0.07143 -0.06127 -0.01632 98 2S -0.00423 -0.00084 0.01864 -0.01842 -0.00887 99 15 H 1S 0.05390 -0.02460 0.04445 0.06035 -0.07982 100 2S 0.01392 -0.01107 0.01063 0.02059 -0.02907 101 16 H 1S 0.06406 0.03288 -0.02291 0.06486 0.07687 102 2S 0.01143 0.01568 -0.00435 0.01935 0.02615 103 17 C 1S 0.01769 -0.07566 -0.08529 0.04604 -0.02594 104 2S -0.03067 0.12938 0.14595 -0.07958 0.04463 105 2PX -0.02452 0.00340 0.08621 0.05017 -0.02472 106 2PY 0.00135 -0.01960 0.03713 0.02943 0.03905 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.02228 0.13556 0.16007 -0.09367 0.06990 109 3PX -0.00172 0.00473 0.01160 0.01430 -0.01416 110 3PY -0.00605 -0.00196 0.00872 0.00232 0.01216 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.01574 -0.01832 -0.11347 -0.04680 -0.02044 113 2S -0.02682 0.03121 0.19434 0.08087 0.03537 114 2PX 0.02661 -0.06575 -0.05675 0.04808 0.01640 115 2PY 0.00080 0.03228 0.00774 -0.02619 0.04233 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S -0.02513 0.03796 0.20720 0.09433 0.05538 118 3PX 0.00408 -0.00725 -0.01029 0.01365 0.01221 119 3PY -0.00275 0.00451 0.00625 -0.00074 0.01460 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S -0.00547 0.00886 0.07639 0.04429 0.03772 122 2S 0.00146 -0.00003 0.01900 0.01442 0.01454 123 20 H 1S -0.00676 0.05089 0.05524 -0.04440 0.04361 124 2S 0.00210 0.01453 0.01192 -0.01486 0.01725 21 22 23 24 25 O O O O O Eigenvalues -- -0.79478 -0.77911 -0.71351 -0.69040 -0.66032 1 1 C 1S -0.00099 0.01317 0.05379 -0.01989 -0.01301 2 2S 0.00050 -0.02724 -0.09685 0.03093 0.02285 3 2PX 0.05979 0.07643 -0.08742 0.20765 0.04207 4 2PY -0.09669 0.00214 -0.13734 -0.04565 -0.11940 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00318 0.03312 -0.07850 0.06782 0.02996 7 3PX 0.01007 -0.00986 -0.08991 0.08610 0.00997 8 3PY -0.02909 -0.00817 -0.10259 -0.01243 -0.03703 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.06064 0.01031 -0.03462 0.02449 0.04779 11 2S -0.10443 -0.02088 0.06802 -0.04273 -0.08551 12 2PX -0.01358 -0.01407 -0.11820 -0.14540 -0.01467 13 2PY -0.02857 0.15226 -0.05949 0.05543 0.00878 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S -0.13551 -0.03526 -0.01705 -0.07510 -0.11715 16 3PX -0.00579 -0.04426 -0.02909 -0.04069 -0.01710 17 3PY -0.01853 0.11139 0.06095 0.02577 -0.00303 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S -0.04176 -0.00206 0.00037 -0.01093 0.00476 20 2S 0.07063 0.00344 -0.00034 0.01883 -0.00853 21 2PX 0.01224 -0.12263 0.17205 0.00533 -0.04085 22 2PY -0.20914 -0.01307 0.00876 0.08022 0.00795 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.10847 0.00831 -0.00140 0.02943 -0.01324 25 3PX 0.00351 -0.00524 0.19901 -0.00094 -0.02270 26 3PY -0.09339 0.00088 0.00924 0.07515 0.00431 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S -0.04791 -0.00312 0.00155 -0.03889 0.00230 29 2S 0.08739 0.00529 -0.00306 0.06564 -0.00393 30 2PX -0.00385 -0.10251 -0.06885 0.01624 0.19522 31 2PY 0.21076 0.00499 -0.00511 -0.10638 -0.00463 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.07661 0.00931 -0.00375 0.14138 -0.00764 34 3PX 0.00141 -0.07853 -0.15046 0.00627 0.11096 35 3PY 0.03260 0.00087 -0.00353 -0.02225 0.00243 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S 0.06137 0.00995 0.05380 0.01612 -0.00264 38 2S -0.10613 -0.02019 -0.09881 -0.02745 0.00967 39 2PX 0.00456 0.06401 0.06091 -0.15187 -0.11397 40 2PY 0.10894 -0.02935 0.09037 -0.04983 0.17405 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.14305 0.01873 -0.05052 -0.04131 -0.02715 43 3PX 0.01636 0.01327 -0.00479 -0.05708 -0.03849 44 3PY 0.06094 0.00906 0.10426 -0.02875 0.06945 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S -0.03354 -0.03878 -0.05302 -0.00252 0.00481 47 2S 0.05834 0.06885 0.09608 0.00282 -0.00696 48 2PX 0.03421 0.06556 0.02866 0.15549 -0.11763 49 2PY 0.06929 -0.04589 -0.00263 0.09831 0.15432 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.06314 0.06913 0.06945 0.01955 -0.01158 52 3PX 0.02169 0.05150 0.05688 0.06335 -0.06577 53 3PY 0.02679 -0.02774 -0.03311 0.03190 0.07737 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S -0.00185 0.02067 -0.13912 0.10495 -0.00466 56 2S 0.00190 0.02375 -0.05447 0.06036 -0.00301 57 8 C 1S 0.06068 -0.00636 0.03546 0.02370 -0.05034 58 2S -0.10489 0.01424 -0.06983 -0.04102 0.08955 59 2PX 0.01000 -0.00718 -0.11645 0.12776 -0.01647 60 2PY -0.01713 -0.15240 0.04884 0.06355 -0.01016 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S -0.13672 0.01983 0.01172 -0.08013 0.12215 63 3PX 0.01323 -0.04329 -0.02702 0.03980 -0.01921 64 3PY -0.00637 -0.11157 -0.06489 0.03343 0.00114 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S 0.05887 -0.00500 -0.05530 0.01787 -0.00008 67 2S -0.10221 0.01206 0.10158 -0.03016 -0.00490 68 2PX -0.01830 0.06356 0.06585 0.13516 -0.10171 69 2PY 0.10240 0.04056 -0.08816 -0.04195 -0.16361 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S -0.13597 -0.02994 0.05648 -0.04755 0.03603 72 3PX -0.02109 0.01412 0.00504 0.05389 -0.03071 73 3PY 0.05712 -0.00526 -0.10532 -0.02677 -0.06242 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S -0.11202 0.00790 -0.10260 0.00379 -0.10633 76 2S -0.04645 0.01026 -0.03259 0.00105 -0.06938 77 11 H 1S 0.03191 0.07636 0.06971 0.05973 -0.10981 78 2S 0.01152 0.02873 0.02095 0.03547 -0.06477 79 12 C 1S -0.03479 0.03928 0.05579 -0.00349 -0.00542 80 2S 0.06110 -0.06961 -0.10106 0.00521 0.00856 81 2PX -0.03924 0.05754 0.03476 -0.15636 -0.07732 82 2PY 0.05279 0.05605 0.01326 0.06903 -0.14272 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S 0.06583 -0.07318 -0.07935 0.01780 0.01141 85 3PX -0.02530 0.04655 0.05770 -0.06586 -0.04646 86 3PY 0.01936 0.03236 0.03883 0.02020 -0.07272 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00210 -0.01715 -0.05672 -0.01885 0.01295 89 2S -0.00477 0.03403 0.10216 0.02932 -0.02286 90 2PX -0.05230 0.06431 -0.09592 -0.19280 0.05202 91 2PY -0.09129 0.00354 0.12857 -0.04255 0.10444 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00191 -0.01858 0.08844 0.06611 -0.02869 94 3PX -0.00525 -0.01275 -0.09528 -0.07926 0.01886 95 3PY -0.02743 0.00676 0.09396 -0.01289 0.02981 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S -0.10695 -0.01626 0.10558 0.00334 0.09845 98 2S -0.04432 -0.01442 0.03382 0.00076 0.06462 99 15 H 1S 0.03670 -0.07636 -0.07847 0.06306 0.08930 100 2S 0.01319 -0.02902 -0.02545 0.03660 0.05219 101 16 H 1S -0.00351 -0.01080 0.14208 0.10218 -0.00918 102 2S 0.00185 -0.01837 0.05625 0.05895 -0.00464 103 17 C 1S -0.04288 0.09667 0.00547 0.00782 0.03647 104 2S 0.07422 -0.17035 -0.01094 -0.01244 -0.06311 105 2PX 0.04500 0.12032 -0.00022 0.07891 0.05801 106 2PY 0.10667 -0.01212 0.02091 -0.08852 -0.09345 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.10052 -0.18143 0.00313 -0.03447 -0.08546 109 3PX 0.00539 0.06391 -0.01775 0.03762 0.04427 110 3PY 0.04166 -0.04511 -0.01057 -0.04168 -0.05770 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S -0.03703 -0.09868 -0.00604 0.00685 -0.03638 113 2S 0.06338 0.17394 0.01165 -0.01087 0.06272 114 2PX -0.05791 0.11854 -0.00354 -0.07341 0.04898 115 2PY 0.10318 0.02512 -0.01891 -0.09235 0.08939 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.09538 0.18628 -0.00078 -0.02813 0.08542 118 3PX -0.01362 0.06095 -0.02013 -0.03651 0.03887 119 3PY 0.03527 0.05074 0.00931 -0.04507 0.05588 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.05949 0.14210 -0.00281 -0.07316 0.10366 122 2S 0.02541 0.05304 -0.00400 -0.03915 0.05375 123 20 H 1S 0.06749 -0.13759 0.00278 -0.07477 -0.10867 124 2S 0.02705 -0.05067 0.00429 -0.04058 -0.05654 26 27 28 29 30 O O O O O Eigenvalues -- -0.63416 -0.60788 -0.58378 -0.58189 -0.55749 1 1 C 1S 0.00223 -0.01838 -0.02203 -0.01851 0.01725 2 2S -0.00436 0.03582 0.04232 0.03289 -0.03257 3 2PX 0.07636 0.00372 -0.15070 0.16848 0.06746 4 2PY 0.13617 -0.14811 0.01675 0.07563 0.15835 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02564 0.00036 0.04958 0.00582 -0.03356 7 3PX 0.06109 0.03014 -0.06325 0.13687 0.03721 8 3PY 0.07218 -0.06349 0.01484 0.06084 0.08429 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.00506 0.01478 0.02422 0.02982 -0.01010 11 2S -0.00888 -0.02232 -0.04301 -0.05295 0.01588 12 2PX 0.00905 -0.09169 0.18183 -0.08144 0.00341 13 2PY -0.02741 -0.16307 -0.02480 -0.00814 0.11704 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S 0.00817 -0.04583 -0.08224 -0.07484 0.01206 16 3PX 0.01945 0.00889 0.07058 0.01439 0.01005 17 3PY -0.02794 -0.10996 -0.02583 -0.05434 0.05742 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S -0.05898 -0.03665 -0.00976 -0.02670 -0.00094 20 2S 0.10715 0.06696 0.01745 0.04804 0.00201 21 2PX 0.00058 0.00942 -0.21012 0.04900 -0.06801 22 2PY -0.08109 0.16167 -0.00614 -0.07134 0.03162 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.14642 0.07594 0.01102 0.02009 0.00305 25 3PX -0.00069 -0.00428 -0.09882 0.02054 -0.00252 26 3PY -0.02259 0.13568 0.02453 0.05143 0.00418 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S 0.01070 0.04156 0.01018 0.03275 -0.00146 29 2S -0.01867 -0.07826 -0.01969 -0.06187 0.00294 30 2PX 0.00807 0.01762 -0.19846 0.05139 0.08862 31 2PY 0.14846 -0.09975 0.01866 0.16165 -0.02530 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S -0.00958 -0.05475 -0.00311 -0.01512 -0.00460 34 3PX 0.00656 0.01067 -0.09883 0.02154 -0.02150 35 3PY 0.06328 0.01650 0.02938 0.13529 -0.01904 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S -0.00067 -0.00794 -0.00231 -0.02594 -0.00068 38 2S -0.00008 0.01351 0.00455 0.04719 0.00241 39 2PX 0.05338 -0.06535 0.20380 0.10420 0.03613 40 2PY -0.12523 -0.14134 0.01565 -0.00205 0.24354 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.00282 0.01095 -0.00070 0.05244 0.02796 43 3PX 0.02412 -0.04856 0.07295 0.03473 0.00165 44 3PY -0.07415 -0.10873 -0.00839 -0.03987 0.17245 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.01170 0.01274 -0.00531 0.02401 -0.01195 47 2S -0.02480 -0.02440 0.01128 -0.04381 0.02268 48 2PX 0.11914 0.00715 -0.21286 -0.12534 -0.06642 49 2PY -0.12106 0.16102 -0.02973 -0.02729 -0.16136 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00367 0.00090 0.02251 -0.03573 0.01778 52 3PX 0.04553 -0.03784 -0.12249 -0.10967 -0.00368 53 3PY -0.04802 0.07080 -0.00674 0.00868 -0.07965 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.08694 -0.02965 -0.05030 0.14914 0.08152 56 2S 0.05146 -0.02840 -0.04492 0.08656 0.06006 57 8 C 1S -0.00059 0.01621 -0.00288 0.03871 0.00696 58 2S 0.00079 -0.02466 0.00689 -0.06855 -0.01149 59 2PX -0.00745 0.07454 0.21676 -0.01269 0.05287 60 2PY -0.02704 -0.15623 -0.00761 -0.03119 -0.09175 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S 0.02055 -0.06363 0.01342 -0.11013 0.00291 63 3PX -0.01806 -0.00888 0.06217 -0.03535 0.04802 64 3PY -0.02536 -0.09830 -0.01788 -0.05933 -0.03307 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S -0.00079 -0.00521 -0.01004 -0.02348 0.00006 67 2S -0.00045 0.00930 0.01861 0.04156 0.00011 68 2PX -0.05727 0.03961 0.15021 -0.18397 0.07114 69 2PY -0.15067 -0.11590 -0.02600 -0.03801 -0.20336 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.00364 0.00889 0.02024 0.05193 -0.02497 72 3PX -0.02233 0.04466 0.06222 -0.06425 0.02105 73 3PY -0.08315 -0.08904 -0.02577 -0.05665 -0.14469 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S 0.08513 0.10124 0.00444 0.04191 -0.16937 76 2S 0.05432 0.05874 0.00010 0.01792 -0.10905 77 11 H 1S 0.08717 -0.05678 -0.11711 -0.10142 0.02235 78 2S 0.06264 -0.02815 -0.08016 -0.05398 0.00705 79 12 C 1S 0.01138 0.00900 0.01764 0.01811 0.00742 80 2S -0.02420 -0.01700 -0.03274 -0.03324 -0.01327 81 2PX -0.12558 0.02033 -0.14022 0.19977 -0.06619 82 2PY -0.15145 0.15440 0.03414 -0.00464 0.17551 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S -0.00494 0.00133 -0.03971 -0.02179 -0.01271 85 3PX -0.05118 0.04584 -0.05736 0.14771 -0.01408 86 3PY -0.06152 0.06923 0.02018 0.02011 0.09043 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00361 -0.01855 0.00657 -0.02671 -0.01225 89 2S -0.00656 0.03662 -0.01302 0.04907 0.02295 90 2PX -0.08717 0.03201 -0.21350 -0.06372 0.04358 91 2PY 0.15166 -0.14356 -0.01862 0.04673 -0.17583 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S -0.02511 0.01008 -0.03544 0.03668 0.03159 94 3PX -0.06548 -0.00833 -0.12442 -0.07883 0.03465 95 3PY 0.07486 -0.06449 -0.00615 0.04056 -0.08406 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.09926 0.08491 0.02924 0.05945 0.14227 98 2S 0.06469 0.04964 0.01550 0.03045 0.08956 99 15 H 1S 0.10277 -0.07283 0.05002 -0.14263 -0.03033 100 2S 0.07299 -0.04116 0.04270 -0.08383 -0.01622 101 16 H 1S 0.09370 -0.04328 0.10999 0.08916 -0.07575 102 2S 0.05654 -0.03749 0.07553 0.04382 -0.05349 103 17 C 1S 0.00467 0.00138 -0.00597 -0.00795 -0.00545 104 2S -0.00867 -0.00308 0.01141 0.01438 0.01144 105 2PX -0.12428 0.00320 0.06912 0.17733 -0.07741 106 2PY 0.09842 0.18441 -0.03858 0.01615 0.10541 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00293 0.00913 0.02661 0.02664 -0.00910 109 3PX -0.05840 0.00269 0.04171 0.07855 -0.05717 110 3PY 0.04776 0.08239 -0.02560 -0.00518 0.08503 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00172 0.00042 0.00230 -0.00683 0.01156 113 2S -0.00359 -0.00173 -0.00452 0.01222 -0.02253 114 2PX 0.12332 -0.01349 -0.04865 -0.18734 0.04090 115 2PY 0.11611 0.18044 0.06366 -0.04122 -0.09079 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.01099 0.01700 -0.01070 0.03533 -0.00986 118 3PX 0.05951 -0.00717 -0.01324 -0.09168 0.00273 119 3PY 0.05713 0.07694 0.02902 -0.04223 -0.07110 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.10223 0.08911 0.01123 -0.08710 -0.05142 122 2S 0.06662 0.06333 0.00664 -0.05611 -0.02507 123 20 H 1S 0.09117 0.08973 -0.04017 -0.05622 0.10098 124 2S 0.06039 0.06293 -0.02559 -0.03871 0.06154 31 32 33 34 35 O O O O O Eigenvalues -- -0.55643 -0.54540 -0.50124 -0.47748 -0.47306 1 1 C 1S 0.00000 0.00445 0.00097 0.00270 -0.00153 2 2S 0.00000 -0.01052 -0.00312 -0.00671 0.00071 3 2PX 0.00000 0.14933 0.08447 0.14752 0.00268 4 2PY 0.00000 -0.03229 -0.13520 0.01443 -0.16768 5 2PZ 0.12323 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.01105 0.02368 -0.01214 0.05383 7 3PX 0.00000 0.06840 0.02820 0.11106 -0.04929 8 3PY 0.00000 0.02302 -0.08821 0.02913 -0.09250 9 3PZ 0.08582 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.00000 0.00395 -0.01863 0.00446 0.00567 11 2S 0.00000 -0.01083 0.03191 -0.00483 -0.01689 12 2PX 0.00000 -0.14899 -0.12290 -0.17451 0.02786 13 2PY 0.00000 0.05663 0.17526 -0.10655 0.19958 14 2PZ 0.17890 0.00000 0.00000 0.00000 0.00000 15 3S 0.00000 0.02146 0.01790 0.00099 0.02382 16 3PX 0.00000 -0.11371 -0.03596 -0.08563 -0.06020 17 3PY 0.00000 0.03902 0.14965 -0.06586 0.16629 18 3PZ 0.11903 0.00000 0.00000 0.00000 0.00000 19 3 C 1S 0.00000 -0.00657 0.00093 -0.00036 -0.00050 20 2S 0.00000 0.01417 -0.00195 0.00086 0.00093 21 2PX 0.00000 0.00987 -0.05384 0.24831 -0.04367 22 2PY 0.00000 0.15998 0.00388 -0.03443 -0.22206 23 2PZ 0.23130 0.00000 0.00000 0.00000 0.00000 24 3S 0.00000 -0.00421 0.00468 -0.00640 -0.03182 25 3PX 0.00000 0.00276 0.05320 0.15747 -0.01910 26 3PY 0.00000 0.01367 0.01785 -0.03191 -0.22381 27 3PZ 0.16256 0.00000 0.00000 0.00000 0.00000 28 4 C 1S 0.00000 0.00770 0.00029 -0.00007 0.00099 29 2S 0.00000 -0.01274 -0.00099 0.00065 0.00290 30 2PX 0.00000 -0.02578 -0.10723 -0.18953 0.01287 31 2PY 0.00000 -0.09244 -0.01322 0.03372 0.22609 32 2PZ 0.19071 0.00000 0.00000 0.00000 0.00000 33 3S 0.00000 -0.03854 0.00543 -0.00871 -0.07163 34 3PX 0.00000 -0.00315 -0.11467 -0.13589 0.01185 35 3PY 0.00000 -0.07852 -0.00318 0.01524 0.09801 36 3PZ 0.12813 0.00000 0.00000 0.00000 0.00000 37 5 C 1S 0.00000 -0.01803 -0.00454 0.00943 0.00713 38 2S 0.00000 0.03469 0.00628 -0.01797 -0.01503 39 2PX 0.00000 0.03036 0.06352 0.20787 0.01536 40 2PY 0.00000 0.09683 -0.02960 -0.02886 -0.13856 41 2PZ 0.11794 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 0.04064 0.04944 -0.02428 -0.00617 43 3PX 0.00000 0.03211 0.01421 0.09516 0.01130 44 3PY 0.00000 0.05177 -0.01972 -0.02107 -0.10206 45 3PZ 0.08214 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 -0.00394 -0.01178 0.00163 -0.00476 47 2S 0.00000 0.00849 0.02411 -0.00272 0.00868 48 2PX 0.00000 -0.13493 -0.11583 -0.13247 0.00020 49 2PY 0.00000 0.03257 0.12385 -0.04642 0.17197 50 2PZ 0.10080 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.01179 0.01538 0.00014 0.01092 52 3PX 0.00000 -0.07617 -0.07499 -0.10678 -0.00657 53 3PY 0.00000 0.04353 0.06182 -0.01078 0.10093 54 3PZ 0.07195 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.00000 0.07308 -0.00869 0.10757 -0.07871 56 2S 0.00000 0.05393 -0.00286 0.08380 -0.05565 57 8 C 1S 0.00000 0.00444 0.01647 -0.00265 0.00780 58 2S 0.00000 -0.01150 -0.02787 -0.00094 -0.01875 59 2PX 0.00000 0.11932 -0.12612 -0.18940 0.02132 60 2PY 0.00000 0.08711 -0.20801 0.15014 0.13880 61 2PZ 0.16771 0.00000 0.00000 0.00000 0.00000 62 3S 0.00000 0.01337 -0.02149 0.01321 0.02639 63 3PX 0.00000 0.09725 -0.05455 -0.07624 0.07910 64 3PY 0.00000 0.05570 -0.16929 0.09990 0.12049 65 3PZ 0.11141 0.00000 0.00000 0.00000 0.00000 66 9 C 1S 0.00000 -0.01876 0.00544 -0.00532 0.00985 67 2S 0.00000 0.03557 -0.00745 0.01090 -0.01984 68 2PX 0.00000 -0.03569 0.07089 0.19775 -0.06144 69 2PY 0.00000 0.17417 0.03525 -0.01353 -0.13631 70 2PZ 0.10958 0.00000 0.00000 0.00000 0.00000 71 3S 0.00000 0.04921 -0.05343 0.01163 -0.01727 72 3PX 0.00000 -0.03384 0.02144 0.09318 -0.02900 73 3PY 0.00000 0.10648 0.01963 -0.01658 -0.09623 74 3PZ 0.07667 0.00000 0.00000 0.00000 0.00000 75 10 H 1S 0.00000 -0.04777 0.03440 0.02508 0.11332 76 2S 0.00000 -0.04249 0.02345 0.02431 0.09614 77 11 H 1S 0.00000 -0.09514 -0.10942 -0.08741 -0.05552 78 2S 0.00000 -0.06832 -0.08906 -0.06297 -0.04607 79 12 C 1S 0.00000 -0.00649 0.01268 -0.00110 -0.00241 80 2S 0.00000 0.01231 -0.02563 0.00285 0.00482 81 2PX 0.00000 0.13536 -0.11980 -0.14214 0.01851 82 2PY 0.00000 -0.01855 -0.14442 0.08968 0.13409 83 2PZ 0.08771 0.00000 0.00000 0.00000 0.00000 84 3S 0.00000 0.01835 -0.01849 -0.00244 0.00613 85 3PX 0.00000 0.06677 -0.07753 -0.10850 0.02269 86 3PY 0.00000 0.01344 -0.07600 0.03643 0.08413 87 3PZ 0.06321 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00000 0.00933 -0.00188 -0.00424 0.00067 89 2S 0.00000 -0.01907 0.00478 0.00811 -0.00299 90 2PX 0.00000 -0.15446 0.09717 0.14762 -0.04492 91 2PY 0.00000 0.01874 0.15428 -0.05864 -0.13995 92 2PZ 0.10706 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 -0.00450 -0.02492 0.02710 0.03326 94 3PX 0.00000 -0.07759 0.03378 0.12435 0.00580 95 3PY 0.00000 0.04535 0.08924 -0.04691 -0.06545 96 3PZ 0.07582 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.00000 -0.10434 -0.03716 0.01835 0.10724 98 2S 0.00000 -0.07970 -0.02587 0.01159 0.09354 99 15 H 1S 0.00000 -0.07172 0.12215 0.06962 -0.06649 100 2S 0.00000 -0.05357 0.09918 0.04847 -0.05242 101 16 H 1S 0.00000 0.09319 0.00244 -0.12816 -0.03162 102 2S 0.00000 0.06878 -0.00148 -0.09821 -0.01986 103 17 C 1S 0.00000 0.01454 0.01539 -0.00331 -0.00858 104 2S 0.00000 -0.02732 -0.02490 0.00246 0.01436 105 2PX 0.00000 -0.24551 0.00054 -0.02100 -0.15186 106 2PY 0.00000 0.00722 0.22154 -0.11846 -0.12331 107 2PZ 0.08671 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 -0.04078 -0.06552 0.02497 0.00977 109 3PX 0.00000 -0.12531 -0.04416 0.00664 -0.09375 110 3PY 0.00000 0.01527 0.13456 -0.08350 -0.04917 111 3PZ 0.06164 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.01237 -0.01558 -0.00021 -0.01103 113 2S 0.00000 -0.02309 0.02547 0.00304 0.01753 114 2PX 0.00000 0.24680 -0.02153 0.01731 0.16055 115 2PY 0.00000 0.03522 -0.20718 0.07093 -0.16495 116 2PZ 0.08806 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 -0.03721 0.06749 -0.01567 0.02263 118 3PX 0.00000 0.12669 -0.05701 0.02795 0.08645 119 3PY 0.00000 0.03518 -0.13293 0.06132 -0.07865 120 3PZ 0.06169 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 0.10986 -0.12056 0.06057 -0.01633 122 2S 0.00000 0.08276 -0.08635 0.04392 -0.02027 123 20 H 1S 0.00000 0.09687 0.11402 -0.06441 0.01413 124 2S 0.00000 0.07524 0.08224 -0.04907 0.00300 36 37 38 39 40 O O O O O Eigenvalues -- -0.44601 -0.43247 -0.32259 -0.30130 -0.28903 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.20796 0.04303 -0.20263 -0.12878 0.09212 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.17008 0.03542 -0.19792 -0.13226 0.10322 10 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 2S 0.00000 0.00000 0.00000 0.00000 0.00000 12 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 2PZ -0.13983 0.14381 -0.01668 -0.17649 0.17453 15 3S 0.00000 0.00000 0.00000 0.00000 0.00000 16 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PZ -0.12007 0.11998 -0.02031 -0.16552 0.17390 19 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 2S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ 0.01484 0.04234 0.22385 -0.18825 -0.05871 24 3S 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.01275 0.03497 0.21252 -0.17897 -0.05983 28 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 2S 0.00000 0.00000 0.00000 0.00000 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 2PZ 0.00409 -0.19307 0.23503 0.05200 0.02661 33 3S 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00328 -0.16317 0.22051 0.04263 0.02708 37 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 2PZ -0.13193 -0.18433 -0.00428 0.18425 -0.16980 42 3S 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ -0.11354 -0.15501 -0.00643 0.19323 -0.17263 46 6 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 -0.20313 -0.10427 -0.19618 0.09942 -0.13629 51 3S 0.00000 0.00000 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PZ -0.17098 -0.09102 -0.19418 0.09989 -0.15316 55 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00000 0.00000 0.00000 0.00000 57 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PZ 0.15720 0.12276 -0.00709 -0.05604 -0.24714 62 3S 0.00000 0.00000 0.00000 0.00000 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.13458 0.10241 -0.01266 -0.04976 -0.24367 66 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PZ 0.12005 -0.18464 0.00026 0.06559 0.24830 71 3S 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PZ 0.10460 -0.15707 -0.00319 0.07361 0.25921 75 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PZ 0.19473 -0.10993 -0.21128 0.01057 0.15803 84 3S 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 86 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 87 3PZ 0.16522 -0.09674 -0.21042 0.00460 0.17466 88 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.21079 0.01542 -0.21454 -0.05929 -0.13933 93 3S 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PZ 0.17461 0.01268 -0.21116 -0.05862 -0.15339 97 14 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 15 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 16 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 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.04351 0.19572 0.00855 0.28341 0.00604 108 3S 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ 0.03159 0.17202 0.00992 0.29765 0.00752 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PZ -0.01926 0.19987 0.00558 0.24810 0.13668 117 3S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ -0.01046 0.17500 0.00692 0.26196 0.14472 121 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 V V V V V Eigenvalues -- 0.06065 0.13935 0.20447 0.21600 0.24554 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.03480 2 2S 0.00000 0.00000 0.00000 0.00000 -0.03015 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.08507 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.03508 5 2PZ 0.17352 -0.20505 0.09353 -0.05695 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 -0.45933 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.32622 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.25888 9 3PZ 0.25940 -0.38912 0.15960 -0.17650 0.00000 10 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.01119 11 2S 0.00000 0.00000 0.00000 0.00000 0.00285 12 2PX 0.00000 0.00000 0.00000 0.00000 -0.02018 13 2PY 0.00000 0.00000 0.00000 0.00000 -0.04736 14 2PZ -0.15711 0.00849 0.05798 0.22591 0.00000 15 3S 0.00000 0.00000 0.00000 0.00000 -0.23724 16 3PX 0.00000 0.00000 0.00000 0.00000 0.05710 17 3PY 0.00000 0.00000 0.00000 0.00000 -0.00286 18 3PZ -0.23960 0.00573 0.11085 0.47581 0.00000 19 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.02489 20 2S 0.00000 0.00000 0.00000 0.00000 -0.05414 21 2PX 0.00000 0.00000 0.00000 0.00000 -0.00194 22 2PY 0.00000 0.00000 0.00000 0.00000 0.01135 23 2PZ -0.01080 0.23271 0.01625 -0.14253 0.00000 24 3S 0.00000 0.00000 0.00000 0.00000 0.16865 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00799 26 3PY 0.00000 0.00000 0.00000 0.00000 -0.04366 27 3PZ -0.01490 0.43584 0.03561 -0.31666 0.00000 28 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.01842 29 2S 0.00000 0.00000 0.00000 0.00000 -0.00770 30 2PX 0.00000 0.00000 0.00000 0.00000 -0.00143 31 2PY 0.00000 0.00000 0.00000 0.00000 0.01209 32 2PZ -0.00902 -0.22189 0.03905 -0.23016 0.00000 33 3S 0.00000 0.00000 0.00000 0.00000 -0.38749 34 3PX 0.00000 0.00000 0.00000 0.00000 -0.00722 35 3PY 0.00000 0.00000 0.00000 0.00000 -0.17433 36 3PZ -0.01128 -0.41678 0.07242 -0.44704 0.00000 37 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.03270 38 2S 0.00000 0.00000 0.00000 0.00000 -0.02282 39 2PX 0.00000 0.00000 0.00000 0.00000 -0.04109 40 2PY 0.00000 0.00000 0.00000 0.00000 0.11957 41 2PZ -0.19462 -0.01651 0.11994 0.23378 0.00000 42 3S 0.00000 0.00000 0.00000 0.00000 -0.49361 43 3PX 0.00000 0.00000 0.00000 0.00000 -0.06094 44 3PY 0.00000 0.00000 0.00000 0.00000 0.53727 45 3PZ -0.30339 -0.03128 0.23595 0.54425 0.00000 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.03278 47 2S 0.00000 0.00000 0.00000 0.00000 -0.00842 48 2PX 0.00000 0.00000 0.00000 0.00000 -0.10619 49 2PY 0.00000 0.00000 0.00000 0.00000 0.04335 50 2PZ 0.10126 0.20362 -0.17805 -0.12375 0.00000 51 3S 0.00000 0.00000 0.00000 0.00000 -0.66853 52 3PX 0.00000 0.00000 0.00000 0.00000 -0.23801 53 3PY 0.00000 0.00000 0.00000 0.00000 0.09662 54 3PZ 0.15935 0.39430 -0.33561 -0.29639 0.00000 55 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.03432 56 2S 0.00000 0.00000 0.00000 0.00000 0.77900 57 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00974 58 2S 0.00000 0.00000 0.00000 0.00000 0.00427 59 2PX 0.00000 0.00000 0.00000 0.00000 0.02469 60 2PY 0.00000 0.00000 0.00000 0.00000 -0.04542 61 2PZ 0.16802 0.00837 -0.11603 0.19660 0.00000 62 3S 0.00000 0.00000 0.00000 0.00000 -0.20314 63 3PX 0.00000 0.00000 0.00000 0.00000 -0.04407 64 3PY 0.00000 0.00000 0.00000 0.00000 -0.01899 65 3PZ 0.25308 -0.00145 -0.23311 0.41385 0.00000 66 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.03007 67 2S 0.00000 0.00000 0.00000 0.00000 -0.01903 68 2PX 0.00000 0.00000 0.00000 0.00000 0.03409 69 2PY 0.00000 0.00000 0.00000 0.00000 0.11519 70 2PZ 0.20570 -0.01408 -0.17965 0.18135 0.00000 71 3S 0.00000 0.00000 0.00000 0.00000 -0.47981 72 3PX 0.00000 0.00000 0.00000 0.00000 0.03393 73 3PY 0.00000 0.00000 0.00000 0.00000 0.50093 74 3PZ 0.31958 -0.02000 -0.36493 0.43378 0.00000 75 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.01965 76 2S 0.00000 0.00000 0.00000 0.00000 0.89517 77 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.03283 78 2S 0.00000 0.00000 0.00000 0.00000 0.75472 79 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.02947 80 2S 0.00000 0.00000 0.00000 0.00000 -0.00782 81 2PX 0.00000 0.00000 0.00000 0.00000 0.09300 82 2PY 0.00000 0.00000 0.00000 0.00000 0.04294 83 2PZ -0.09985 0.21532 0.20143 -0.06331 0.00000 84 3S 0.00000 0.00000 0.00000 0.00000 -0.58988 85 3PX 0.00000 0.00000 0.00000 0.00000 0.20961 86 3PY 0.00000 0.00000 0.00000 0.00000 0.09698 87 3PZ -0.15390 0.41466 0.38704 -0.16646 0.00000 88 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.03153 89 2S 0.00000 0.00000 0.00000 0.00000 -0.02753 90 2PX 0.00000 0.00000 0.00000 0.00000 0.07849 91 2PY 0.00000 0.00000 0.00000 0.00000 -0.02629 92 2PZ -0.16769 -0.21758 -0.07459 -0.07556 0.00000 93 3S 0.00000 0.00000 0.00000 0.00000 -0.41872 94 3PX 0.00000 0.00000 0.00000 0.00000 0.30325 95 3PY 0.00000 0.00000 0.00000 0.00000 -0.21661 96 3PZ -0.24906 -0.41160 -0.11430 -0.19437 0.00000 97 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.01645 98 2S 0.00000 0.00000 0.00000 0.00000 0.83421 99 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.03045 100 2S 0.00000 0.00000 0.00000 0.00000 0.67562 101 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.03230 102 2S 0.00000 0.00000 0.00000 0.00000 0.70503 103 17 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00099 104 2S 0.00000 0.00000 0.00000 0.00000 0.00355 105 2PX 0.00000 0.00000 0.00000 0.00000 0.01106 106 2PY 0.00000 0.00000 0.00000 0.00000 -0.05430 107 2PZ 0.17208 -0.01199 0.27298 -0.04302 0.00000 108 3S 0.00000 0.00000 0.00000 0.00000 -0.06718 109 3PX 0.00000 0.00000 0.00000 0.00000 0.05570 110 3PY 0.00000 0.00000 0.00000 0.00000 -0.18087 111 3PZ 0.25795 -0.01690 0.55949 -0.07041 0.00000 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00049 113 2S 0.00000 0.00000 0.00000 0.00000 0.00341 114 2PX 0.00000 0.00000 0.00000 0.00000 -0.00658 115 2PY 0.00000 0.00000 0.00000 0.00000 -0.05926 116 2PZ -0.17693 -0.01014 -0.25100 -0.10646 0.00000 117 3S 0.00000 0.00000 0.00000 0.00000 -0.08376 118 3PX 0.00000 0.00000 0.00000 0.00000 -0.03781 119 3PY 0.00000 0.00000 0.00000 0.00000 -0.20156 120 3PZ -0.26475 -0.01384 -0.52031 -0.20679 0.00000 121 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00154 122 2S 0.00000 0.00000 0.00000 0.00000 0.26711 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00420 124 2S 0.00000 0.00000 0.00000 0.00000 0.25356 46 47 48 49 50 V V V V V Eigenvalues -- 0.26702 0.28584 0.29160 0.29778 0.31455 1 1 C 1S -0.03481 0.00921 -0.03417 -0.03856 0.00000 2 2S 0.02793 0.00852 0.01188 0.04319 0.00000 3 2PX 0.09260 -0.06343 0.06488 0.05309 0.00000 4 2PY 0.06152 -0.03221 0.08984 0.03726 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.20081 6 3S 0.47617 -0.34570 0.80547 0.45950 0.00000 7 3PX 0.39261 -0.28364 0.14957 0.54576 0.00000 8 3PY 0.29035 -0.21747 0.27588 0.10752 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.54849 10 2 C 1S -0.01862 0.00364 -0.00604 0.01601 0.00000 11 2S 0.01992 0.01375 0.00595 -0.06514 0.00000 12 2PX -0.02241 -0.00112 -0.01262 0.01559 0.00000 13 2PY 0.00034 -0.00261 0.09177 -0.02591 0.00000 14 2PZ 0.00000 0.00000 0.00000 0.00000 -0.23705 15 3S 0.32449 -0.29019 0.06112 0.56185 0.00000 16 3PX -0.05051 0.24879 -0.19042 -0.10906 0.00000 17 3PY -0.14047 0.05372 0.33808 -0.19783 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.00000 -0.50417 19 3 C 1S 0.00074 0.01183 0.00297 -0.00013 0.00000 20 2S -0.00256 -0.02877 -0.01535 -0.00078 0.00000 21 2PX 0.03194 -0.00033 -0.00018 0.02601 0.00000 22 2PY 0.00139 -0.05830 0.05343 -0.00287 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01214 24 3S 0.00779 0.11348 0.24877 0.00391 0.00000 25 3PX -0.14569 0.00454 0.00179 -0.40437 0.00000 26 3PY -0.00664 0.22783 -0.20311 -0.00079 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02423 28 4 C 1S 0.00017 -0.00926 -0.02052 0.00060 0.00000 29 2S 0.00001 0.00240 0.06854 -0.00188 0.00000 30 2PX 0.00126 -0.00108 -0.00240 0.02817 0.00000 31 2PY 0.00001 0.02258 0.04180 0.00039 0.00000 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.01227 33 3S -0.01167 0.32260 -0.35169 0.01794 0.00000 34 3PX 0.03863 -0.01978 0.01609 0.55867 0.00000 35 3PY -0.00469 0.20754 -0.24639 0.02891 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.02630 37 5 C 1S -0.03296 -0.02015 0.04156 0.01998 0.00000 38 2S 0.03389 0.00380 -0.02969 0.00707 0.00000 39 2PX -0.00647 0.01096 -0.00241 0.03309 0.00000 40 2PY -0.05703 -0.09009 0.11501 0.04339 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.11281 42 3S 0.36954 0.42889 -0.67076 -0.72615 0.00000 43 3PX -0.09063 0.05129 -0.10225 0.17203 0.00000 44 3PY -0.24588 -0.38226 0.65934 -0.05958 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.23015 46 6 C 1S -0.03606 -0.00389 -0.02498 0.03306 0.00000 47 2S 0.00750 0.00000 0.03112 -0.03997 0.00000 48 2PX 0.11660 0.02780 0.01791 -0.03710 0.00000 49 2PY -0.06368 -0.00228 -0.00928 -0.01531 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.15747 51 3S 0.74085 0.06138 0.25855 -0.37548 0.00000 52 3PX 0.31824 0.10034 0.20946 -0.45831 0.00000 53 3PY -0.18320 0.00639 -0.20941 -0.02068 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.42041 55 7 H 1S -0.01885 -0.00966 -0.01608 0.02010 0.00000 56 2S -0.85725 0.50914 -0.77337 -0.75381 0.00000 57 8 C 1S 0.01949 0.00437 -0.00518 -0.01717 0.00000 58 2S -0.01954 0.01088 0.00787 0.06738 0.00000 59 2PX -0.02059 0.00361 0.01182 0.01071 0.00000 60 2PY -0.00294 -0.00121 0.09233 0.02249 0.00000 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.24377 62 3S -0.33415 -0.25870 0.02455 -0.53267 0.00000 63 3PX -0.06066 -0.23152 0.16949 -0.15831 0.00000 64 3PY 0.13687 0.02275 0.35089 0.17708 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.50739 66 9 C 1S 0.03639 -0.01945 0.04238 -0.02367 0.00000 67 2S -0.03619 0.00480 -0.03167 -0.00541 0.00000 68 2PX -0.00816 -0.00722 0.00092 0.03684 0.00000 69 2PY 0.06362 -0.08769 0.11168 -0.05389 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00000 -0.12194 71 3S -0.42272 0.38903 -0.65717 0.76982 0.00000 72 3PX -0.09629 -0.03083 0.06562 0.16495 0.00000 73 3PY 0.27489 -0.38450 0.65552 0.00355 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 -0.24310 75 10 H 1S -0.03298 0.00633 -0.00587 0.00027 0.00000 76 2S -0.56166 -0.62817 1.03101 0.26910 0.00000 77 11 H 1S -0.01645 -0.00189 -0.00532 0.00619 0.00000 78 2S -0.87395 -0.15109 -0.41164 0.56884 0.00000 79 12 C 1S 0.03843 -0.00247 -0.02822 -0.03336 0.00000 80 2S -0.00762 -0.00272 0.03480 0.03917 0.00000 81 2PX 0.12214 -0.02554 -0.01961 -0.03623 0.00000 82 2PY 0.07484 -0.00365 -0.01488 0.01379 0.00000 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.16043 84 3S -0.78155 0.05597 0.30587 0.39457 0.00000 85 3PX 0.32597 -0.07077 -0.22410 -0.43676 0.00000 86 3PY 0.21040 0.00658 -0.23197 0.01129 0.00000 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.41886 88 13 C 1S 0.03833 0.00610 -0.03254 0.04413 0.00000 89 2S -0.03097 0.01163 0.00823 -0.04513 0.00000 90 2PX 0.10537 0.05868 -0.06217 0.06072 0.00000 91 2PY -0.06039 -0.02316 0.08197 -0.04331 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 -0.20250 93 3S -0.53322 -0.29790 0.76474 -0.58737 0.00000 94 3PX 0.44103 0.24359 -0.11100 0.55739 0.00000 95 3PY -0.29090 -0.16595 0.25793 -0.10450 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 -0.53352 97 14 H 1S 0.03361 0.00628 -0.00527 0.00118 0.00000 98 2S 0.62868 -0.61060 1.02057 -0.36929 0.00000 99 15 H 1S 0.01850 -0.00076 -0.00602 -0.00660 0.00000 100 2S 0.93470 -0.11621 -0.46803 -0.55218 0.00000 101 16 H 1S 0.02155 -0.01013 -0.01604 -0.01909 0.00000 102 2S 0.94125 0.42451 -0.70038 0.84428 0.00000 103 17 C 1S -0.00158 0.04799 0.04882 0.07227 0.00000 104 2S 0.01361 -0.02567 -0.03055 -0.08612 0.00000 105 2PX -0.01524 0.11626 0.07231 0.04778 0.00000 106 2PY -0.04794 -0.13369 -0.00638 -0.06237 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 -0.15306 108 3S -0.13194 -0.87424 -0.78523 -0.83203 0.00000 109 3PX -0.08455 0.45098 0.29964 0.33591 0.00000 110 3PY -0.13075 -0.49176 0.00392 -0.70862 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 -0.44996 112 18 C 1S 0.00255 0.05070 0.04573 -0.07155 0.00000 113 2S -0.01368 -0.02840 -0.02688 0.08552 0.00000 114 2PX -0.01960 -0.10945 -0.07051 0.04057 0.00000 115 2PY 0.04182 -0.14395 -0.00302 0.06078 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.15154 117 3S 0.10974 -0.91152 -0.74158 0.81757 0.00000 118 3PX -0.10170 -0.43349 -0.29593 0.28642 0.00000 119 3PY 0.10807 -0.54727 0.03994 0.70556 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.44857 121 19 H 1S 0.02518 0.01713 0.01636 -0.00315 0.00000 122 2S -0.04025 1.34461 0.56844 -1.22004 0.00000 123 20 H 1S -0.02432 0.01839 0.01447 0.00180 0.00000 124 2S 0.07814 1.29495 0.63605 1.25492 0.00000 51 52 53 54 55 V V V V V Eigenvalues -- 0.32321 0.33128 0.34274 0.39742 0.44092 1 1 C 1S -0.04442 -0.03198 0.01928 0.05488 0.00944 2 2S 0.06710 0.03065 -0.07427 -0.05785 -0.01918 3 2PX 0.06087 0.10458 -0.00209 -0.00531 0.07813 4 2PY 0.01858 0.04712 0.03009 0.00940 -0.00320 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.30297 0.29601 0.42416 -0.77181 -0.28405 7 3PX 0.68012 0.64328 -0.69185 -0.32074 0.09888 8 3PY 0.24190 0.37003 -0.08718 -0.18600 0.95800 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S -0.00120 -0.01098 0.02617 -0.06721 0.05985 11 2S -0.02684 0.01438 -0.00445 0.05219 -0.05270 12 2PX -0.01381 -0.04735 0.05956 0.03135 0.03991 13 2PY 0.04853 0.09353 -0.00494 0.21273 -0.02345 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S 0.34420 0.19982 -1.05415 0.82697 -1.09294 16 3PX 0.07978 0.21628 -0.13056 0.06679 0.04667 17 3PY -0.14742 -0.22913 0.54531 1.05022 -0.22692 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S 0.01494 -0.00046 -0.00126 -0.00359 -0.00027 20 2S 0.00768 0.00001 -0.00122 -0.03613 0.00082 21 2PX 0.00229 0.01670 0.05948 -0.00237 0.22578 22 2PY 0.02359 0.00006 0.00218 0.05351 0.00512 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S -0.65974 0.00100 0.07233 0.59876 -0.02084 25 3PX 0.04931 -0.14893 0.85935 0.01126 0.55870 26 3PY 0.33501 -0.00101 -0.00397 0.01169 -0.02613 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S -0.01141 0.00042 0.00091 0.00444 -0.00072 29 2S -0.03937 -0.00089 0.00351 0.00829 0.00064 30 2PX 0.00672 0.05715 0.11702 -0.00842 -0.02119 31 2PY 0.04208 0.00366 0.00249 0.10047 0.00014 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 1.00982 0.00496 -0.10618 -0.20644 0.01022 34 3PX -0.05172 0.18497 -0.51166 -0.02601 0.58774 35 3PY 0.25584 0.01416 -0.03862 0.07444 0.00604 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S -0.02707 0.03138 0.06102 -0.03262 0.00368 38 2S 0.05690 -0.00588 -0.09276 0.01749 0.00097 39 2PX 0.01152 0.01835 -0.01224 0.00403 0.06456 40 2PY 0.00863 0.09928 0.07671 0.01907 -0.07741 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.10340 -0.69319 -0.28957 0.71023 -0.20916 43 3PX 0.32640 0.09182 -0.11821 0.20254 0.31471 44 3PY -0.33317 0.26350 0.98819 0.14717 -0.72403 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.06657 0.01429 -0.05499 -0.00633 -0.01127 47 2S -0.07060 -0.01539 0.06835 0.03123 -0.03142 48 2PX -0.06655 -0.03710 0.10029 -0.00006 -0.01455 49 2PY 0.05041 0.02911 -0.01429 0.12001 0.07814 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.85992 -0.11526 0.45744 -0.27869 0.70890 52 3PX -0.71474 -0.32259 0.94419 0.26296 -0.42362 53 3PY 0.40570 0.09679 -0.39902 0.54687 0.74883 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S -0.01785 -0.01983 0.01079 -0.05566 -0.04236 56 2S -0.94805 -1.01835 0.42715 0.59535 -0.56200 57 8 C 1S -0.00388 0.00877 -0.02620 -0.07083 -0.06058 58 2S -0.02610 -0.01443 0.01007 0.05347 0.05086 59 2PX 0.02145 -0.04506 0.05742 -0.05965 0.04174 60 2PY 0.05150 -0.08771 0.00558 0.21087 0.03968 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S 0.41892 -0.14002 0.92768 0.91310 1.09878 63 3PX -0.08274 0.18593 -0.06656 -0.18736 0.12419 64 3PY -0.22062 0.24690 -0.47842 0.98614 0.27801 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S -0.03667 -0.03382 -0.05762 -0.03372 -0.00052 67 2S 0.07143 0.00737 0.08228 0.01910 -0.00333 68 2PX -0.02382 0.02590 -0.00781 -0.02550 0.06432 69 2PY 0.00101 -0.10267 -0.07278 0.02978 0.07367 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.16418 0.71972 0.32185 0.66400 0.14324 72 3PX -0.32451 0.10873 -0.00600 -0.27119 0.27012 73 3PY -0.46265 -0.28765 -0.87024 0.16511 0.67144 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S 0.01227 0.00806 0.04495 0.04346 0.02820 76 2S -0.36525 0.69968 1.31538 -0.08304 -0.64753 77 11 H 1S 0.00398 -0.00533 -0.00286 -0.02234 0.00360 78 2S 1.25104 0.40944 -1.29991 0.11426 0.46015 79 12 C 1S 0.07716 -0.01471 0.04508 -0.00156 0.00987 80 2S -0.08144 0.01484 -0.05807 0.02802 0.03271 81 2PX 0.06917 -0.03268 0.08301 -0.01601 -0.00092 82 2PY 0.06198 -0.02591 0.01818 0.12170 -0.07818 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S -0.96103 0.12675 -0.37121 -0.30748 -0.66771 85 3PX 0.76438 -0.29369 0.75477 -0.31865 -0.31011 86 3PY 0.50566 -0.08931 0.37334 0.54266 -0.77174 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S -0.04829 0.03396 -0.01316 0.05651 -0.01139 89 2S 0.07729 -0.03256 0.06214 -0.05838 0.01664 90 2PX -0.05862 0.10489 0.00912 -0.01002 0.07923 91 2PY 0.00996 -0.04083 -0.02796 -0.00025 0.00596 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.29273 -0.36135 -0.37756 -0.82678 0.37201 94 3PX -0.75242 0.64582 -0.54662 0.23194 0.20412 95 3PY 0.20423 -0.32285 0.02010 -0.16467 -0.91594 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.00412 -0.00598 -0.04667 0.04045 -0.02857 98 2S -0.53138 -0.74578 -1.20736 -0.03711 0.60364 99 15 H 1S 0.00561 0.00531 0.00366 -0.02662 -0.00375 100 2S 1.41249 -0.38014 1.07464 0.11203 -0.41587 101 16 H 1S -0.02182 0.01747 -0.00904 -0.05909 0.04367 102 2S -0.99528 1.01995 -0.28829 0.53274 0.56206 103 17 C 1S 0.01464 -0.04985 0.00029 0.05918 -0.04067 104 2S -0.00990 0.07628 -0.01563 -0.04639 0.03167 105 2PX -0.00345 -0.05347 0.04299 0.04528 0.15031 106 2PY -0.01865 0.05301 -0.00666 0.16715 0.05008 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.15243 0.29237 0.31341 -0.90639 1.01367 109 3PX 0.13318 -0.53957 0.41322 0.31042 1.47090 110 3PY -0.07067 0.64404 -0.16915 0.80132 0.50552 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.01291 0.05258 -0.00090 0.05644 0.04338 113 2S -0.00498 -0.07810 0.01584 -0.03971 -0.03213 114 2PX 0.00963 -0.05427 0.03931 -0.05698 0.15311 115 2PY -0.01206 -0.05288 0.01466 0.15872 -0.03800 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S -0.17734 -0.33114 -0.31194 -0.90653 -1.05907 118 3PX -0.07200 -0.52407 0.41324 -0.36629 1.48757 119 3PY -0.01204 -0.66164 0.21362 0.79724 -0.38124 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.02589 0.02644 -0.02560 -0.06875 -0.05752 122 2S 0.16539 1.13952 -0.35620 -0.17455 -0.19547 123 20 H 1S 0.02797 -0.02745 0.02099 -0.06770 0.05689 124 2S 0.25239 -1.11770 0.32390 -0.17141 0.18274 56 57 58 59 60 V V V V V Eigenvalues -- 0.45004 0.45401 0.47962 0.49946 0.51403 1 1 C 1S 0.02581 0.00000 0.03060 -0.05130 -0.05902 2 2S -0.00784 0.00000 -0.00621 0.05566 -0.00377 3 2PX 0.00427 0.00000 0.04007 -0.00863 -0.03131 4 2PY 0.11224 0.00000 0.10685 -0.15205 -0.02329 5 2PZ 0.00000 0.13508 0.00000 0.00000 0.00000 6 3S -0.69511 0.00000 -1.03435 0.62210 1.94856 7 3PX 0.11019 0.00000 0.54349 0.21210 -1.02352 8 3PY 1.07496 0.00000 0.52776 -0.97161 0.55015 9 3PZ 0.00000 0.47153 0.00000 0.00000 0.00000 10 2 C 1S 0.04051 0.00000 -0.00047 0.04421 0.05466 11 2S -0.05065 0.00000 0.01121 -0.05614 -0.03937 12 2PX -0.00450 0.00000 0.01862 0.07323 -0.18227 13 2PY 0.04943 0.00000 -0.13781 -0.04440 0.00166 14 2PZ 0.00000 -0.21483 0.00000 0.00000 0.00000 15 3S -0.65218 0.00000 -0.04919 -0.24688 -1.49691 16 3PX 0.17647 0.00000 0.52162 0.46801 -1.34847 17 3PY -0.15394 0.00000 -1.00458 -0.48111 0.47620 18 3PZ 0.00000 -0.67194 0.00000 0.00000 0.00000 19 3 C 1S -0.06805 0.00000 0.02470 0.00253 -0.01361 20 2S 0.10061 0.00000 -0.00553 -0.00297 0.00449 21 2PX 0.00005 0.00000 0.00695 0.00243 -0.02520 22 2PY -0.02849 0.00000 0.02333 0.00038 -0.03148 23 2PZ 0.00000 0.33942 0.00000 0.00000 0.00000 24 3S 0.40977 0.00000 -0.71194 -0.04747 0.32236 25 3PX -0.03917 0.00000 -0.00738 -0.40218 0.01134 26 3PY 0.37170 0.00000 0.74032 0.00815 -0.25975 27 3PZ 0.00000 0.93831 0.00000 0.00000 0.00000 28 4 C 1S 0.09074 0.00000 0.07917 0.00147 -0.00266 29 2S -0.08548 0.00000 -0.08805 -0.00160 0.00593 30 2PX -0.00235 0.00000 -0.01009 0.21849 -0.03140 31 2PY 0.06697 0.00000 0.08118 0.01025 -0.03284 32 2PZ 0.00000 -0.30978 0.00000 0.00000 0.00000 33 3S -1.59070 0.00000 -0.91175 -0.00423 -0.12681 34 3PX -0.01093 0.00000 -0.01831 1.90538 0.14741 35 3PY 1.03610 0.00000 0.93418 0.09100 -0.23454 36 3PZ 0.00000 -0.83377 0.00000 0.00000 0.00000 37 5 C 1S -0.00760 0.00000 -0.07382 0.02549 0.05942 38 2S -0.00653 0.00000 0.06375 0.01905 -0.01713 39 2PX -0.04228 0.00000 -0.05985 0.06989 -0.17954 40 2PY -0.01599 0.00000 0.11051 -0.05075 -0.11264 41 2PZ 0.00000 0.13884 0.00000 0.00000 0.00000 42 3S 0.17848 0.00000 1.34330 -1.16953 -1.62997 43 3PX -1.28689 0.00000 -0.29877 0.81155 -0.98427 44 3PY -0.70171 0.00000 0.46285 -0.63029 -0.83449 45 3PZ 0.00000 0.52592 0.00000 0.00000 0.00000 46 6 C 1S -0.06017 0.00000 0.01024 0.05787 -0.05320 47 2S -0.00144 0.00000 -0.05265 -0.06149 0.01136 48 2PX -0.09781 0.00000 0.11481 0.09744 -0.09397 49 2PY 0.06990 0.00000 0.02193 -0.10960 -0.03301 50 2PZ 0.00000 -0.13221 0.00000 0.00000 0.00000 51 3S 1.90959 0.00000 0.26413 -0.94889 1.49273 52 3PX -0.86299 0.00000 0.52963 0.07198 -1.06067 53 3PY 0.48786 0.00000 0.65294 -0.87923 -0.87289 54 3PZ 0.00000 -0.40509 0.00000 0.00000 0.00000 55 7 H 1S 0.00145 0.00000 0.00539 0.00025 0.10321 56 2S -0.41203 0.00000 -0.44975 0.15417 -0.02359 57 8 C 1S 0.05038 0.00000 -0.02099 -0.04863 -0.05336 58 2S -0.05570 0.00000 0.02065 0.05790 0.02364 59 2PX 0.03195 0.00000 -0.08897 0.06742 -0.17921 60 2PY 0.05004 0.00000 -0.14333 0.03886 0.02869 61 2PZ 0.00000 -0.20197 0.00000 0.00000 0.00000 62 3S -0.86751 0.00000 0.40353 0.36650 1.42510 63 3PX -0.02710 0.00000 -0.91163 0.37573 -1.14068 64 3PY -0.08972 0.00000 -1.14805 0.43514 -0.19872 65 3PZ 0.00000 -0.63082 0.00000 0.00000 0.00000 66 9 C 1S -0.00211 0.00000 -0.09250 -0.03108 -0.01961 67 2S -0.01147 0.00000 0.06560 -0.01398 -0.01722 68 2PX 0.07298 0.00000 -0.04352 0.06603 -0.19631 69 2PY -0.02705 0.00000 0.15304 0.06421 0.04681 70 2PZ 0.00000 0.13108 0.00000 0.00000 0.00000 71 3S 0.16042 0.00000 1.73259 1.24614 0.67711 72 3PX 1.42641 0.00000 -0.09987 0.74179 -0.68615 73 3PY -0.62666 0.00000 0.74186 0.74546 0.37937 74 3PZ 0.00000 0.49742 0.00000 0.00000 0.00000 75 10 H 1S 0.00772 0.00000 0.06262 -0.03947 -0.01569 76 2S -0.50521 0.00000 0.14203 -0.39498 -0.23497 77 11 H 1S 0.05257 0.00000 0.06175 -0.01865 0.07612 78 2S 0.47954 0.00000 -0.30784 -0.27550 0.20420 79 12 C 1S -0.06780 0.00000 0.03513 -0.05546 0.03321 80 2S -0.00077 0.00000 -0.06084 0.05732 0.00663 81 2PX 0.10807 0.00000 -0.16260 0.08363 -0.01461 82 2PY 0.06734 0.00000 0.01847 0.11334 0.01377 83 2PZ 0.00000 -0.12329 0.00000 0.00000 0.00000 84 3S 1.97367 0.00000 -0.29949 0.92689 -1.00402 85 3PX 0.91871 0.00000 -0.91556 -0.01567 -0.46880 86 3PY 0.49947 0.00000 0.74782 0.94555 0.38847 87 3PZ 0.00000 -0.36082 0.00000 0.00000 0.00000 88 13 C 1S 0.01758 0.00000 0.04868 0.05466 0.05142 89 2S -0.00510 0.00000 -0.00518 -0.05831 -0.00700 90 2PX -0.00282 0.00000 -0.06210 -0.02898 -0.05691 91 2PY 0.11773 0.00000 0.08649 0.15334 -0.03055 92 2PZ 0.00000 0.12659 0.00000 0.00000 0.00000 93 3S -0.48826 0.00000 -1.50714 -0.76125 -1.40856 94 3PX -0.07540 0.00000 -0.85033 0.05807 -0.91172 95 3PY 1.15593 0.00000 0.13860 0.99396 -0.66865 96 3PZ 0.00000 0.41691 0.00000 0.00000 0.00000 97 14 H 1S 0.01176 0.00000 0.05288 0.04536 -0.03859 98 2S -0.51655 0.00000 0.24105 0.42408 0.11377 99 15 H 1S 0.06227 0.00000 0.03473 0.02049 -0.09483 100 2S 0.50689 0.00000 -0.39959 0.27210 0.03535 101 16 H 1S 0.01234 0.00000 -0.02711 0.00001 -0.08322 102 2S -0.44389 0.00000 -0.36582 -0.20728 0.01629 103 17 C 1S -0.00468 0.00000 -0.02142 0.03093 0.03388 104 2S -0.01326 0.00000 -0.01291 -0.03478 -0.05665 105 2PX 0.06328 0.00000 0.02011 0.05174 -0.04265 106 2PY 0.00274 0.00000 -0.03871 0.17131 0.07849 107 2PZ 0.00000 0.04329 0.00000 0.00000 0.00000 108 3S 0.20000 0.00000 0.65096 -0.45330 -0.08539 109 3PX -0.10581 0.00000 -0.00658 -0.18017 0.12813 110 3PY -0.16436 0.00000 -0.60771 0.84027 0.19267 111 3PZ 0.00000 0.13403 0.00000 0.00000 0.00000 112 18 C 1S -0.00096 0.00000 -0.02673 -0.03167 -0.02678 113 2S -0.02157 0.00000 0.00314 0.03247 0.05624 114 2PX -0.06002 0.00000 -0.02787 0.06011 -0.04508 115 2PY 0.01346 0.00000 -0.05819 -0.16976 -0.07918 116 2PZ 0.00000 0.04455 0.00000 0.00000 0.00000 117 3S 0.22832 0.00000 0.54615 0.47594 -0.12700 118 3PX 0.08241 0.00000 0.17138 -0.13733 0.08088 119 3PY -0.13515 0.00000 -0.60238 -0.87530 -0.03701 120 3PZ 0.00000 0.15263 0.00000 0.00000 0.00000 121 19 H 1S -0.03109 0.00000 0.00626 -0.04543 -0.03629 122 2S 0.02711 0.00000 0.23404 0.54854 0.06892 123 20 H 1S -0.03528 0.00000 0.01282 0.04500 0.01491 124 2S 0.04208 0.00000 0.25682 -0.53217 -0.06999 61 62 63 64 65 V V V V V Eigenvalues -- 0.53436 0.59054 0.62247 0.63621 0.73603 1 1 C 1S -0.03105 0.04636 -0.00088 0.02880 0.04064 2 2S 0.02947 -0.00110 -0.07567 0.03582 0.00161 3 2PX -0.10204 0.09616 0.06639 -0.06408 0.06706 4 2PY 0.01739 -0.04010 -0.08891 0.19386 -0.00357 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.38182 -2.04942 0.84906 -1.23995 -1.38283 7 3PX -1.20045 1.12635 -0.94239 -0.05604 1.76962 8 3PY 0.91396 -0.12161 -0.04576 0.71764 -1.38038 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.08507 0.01485 -0.03265 0.06708 -0.00652 11 2S -0.00448 -0.00326 -0.00043 -0.03896 -0.03403 12 2PX -0.07143 0.12725 -0.02609 0.10373 0.25663 13 2PY -0.00289 -0.06203 0.23416 0.06089 0.11381 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S -2.60726 -0.50396 0.14986 -1.56281 1.10764 16 3PX -0.17223 2.36920 -0.78401 0.89819 2.30246 17 3PY 0.09205 -0.45506 1.92756 -0.01282 -0.08215 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S -0.01365 -0.11770 -0.00655 0.00585 -0.04481 20 2S 0.02109 0.00030 -0.00537 0.00123 0.03461 21 2PX -0.01445 0.00504 0.08416 0.11203 0.04575 22 2PY 0.25597 -0.01125 0.00272 0.01122 -0.00832 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.23992 4.08621 0.26822 -0.21593 1.40444 25 3PX -0.09178 0.00289 0.39802 1.32419 0.55635 26 3PY 1.77387 0.98775 0.03203 0.12474 -0.05295 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S -0.08792 -0.02005 -0.00182 -0.00086 0.03689 29 2S 0.00604 -0.05236 -0.00641 0.00106 -0.02471 30 2PX -0.00605 -0.00183 0.25302 0.02409 0.01071 31 2PY 0.02334 -0.27546 -0.01265 0.01928 0.02111 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 2.97840 1.49982 0.11595 0.06101 -1.05766 34 3PX 0.01821 -0.05776 2.36583 0.53067 0.29827 35 3PY 0.35974 -1.75813 -0.05721 0.18123 -0.24675 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S 0.00296 0.02652 0.04834 0.01319 0.04562 38 2S 0.01037 0.00007 0.01365 -0.05666 -0.00948 39 2PX -0.05314 0.10689 0.02589 0.15541 -0.11609 40 2PY -0.02693 0.00121 -0.06700 -0.08846 -0.09790 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.03827 -0.72423 -1.65998 0.14505 -1.70897 43 3PX 1.06983 1.15144 1.13244 0.52359 -1.37417 44 3PY -0.01963 0.13805 -1.17884 -0.41759 -0.76776 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S -0.00562 -0.01166 -0.01072 -0.02154 -0.04316 47 2S 0.00150 0.03836 0.01679 -0.02172 0.01935 48 2PX 0.07559 -0.06563 0.01873 0.05607 -0.11472 49 2PY 0.15405 0.03638 0.15639 0.07075 -0.13967 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.03445 -0.33935 0.03234 0.64113 0.88626 52 3PX 0.45918 -0.10431 -0.30642 0.02277 -1.44388 53 3PY 0.79537 0.67779 0.00909 1.11139 -1.32036 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S -0.05238 -0.10514 -0.06759 0.05121 0.06018 56 2S 0.24201 -0.28214 0.46747 -0.07884 -0.17514 57 8 C 1S 0.08275 0.00792 0.03358 -0.06568 0.05518 58 2S -0.00052 0.00128 -0.00504 0.04564 -0.02079 59 2PX 0.06500 -0.11361 -0.02062 0.11422 0.23641 60 2PY 0.00581 -0.05946 -0.23433 -0.05532 -0.04758 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S -2.40045 -0.57057 -0.31447 1.48409 -1.78063 63 3PX -0.02245 -2.05413 -0.86462 0.99636 1.80530 64 3PY 0.11175 -0.32309 -1.91669 0.02153 1.08179 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S -0.00688 0.03760 -0.04332 -0.01641 -0.09102 67 2S 0.01686 0.00574 -0.01903 0.05901 0.04892 68 2PX 0.00087 -0.05939 0.01946 0.17175 -0.18313 69 2PY -0.00285 -0.01472 0.05996 0.10347 0.18054 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.26691 -1.15071 1.49205 -0.01718 2.15407 72 3PX -1.23756 -1.04400 0.85916 0.56418 -1.01843 73 3PY 0.04464 -0.13883 1.23721 0.40865 1.21595 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S 0.07518 -0.08375 -0.00578 0.13807 0.01307 76 2S 0.00694 0.24872 -0.64682 -0.46737 -0.17753 77 11 H 1S 0.02176 -0.14201 -0.07548 0.05501 -0.05329 78 2S -0.06455 0.32701 0.21673 0.10135 0.26400 79 12 C 1S 0.00503 -0.01803 0.00880 0.02217 0.09207 80 2S 0.00375 0.04295 -0.01635 0.01767 -0.04661 81 2PX -0.10493 0.07985 0.03047 0.05097 -0.15354 82 2PY 0.15713 0.05111 -0.14710 -0.06087 0.08410 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S -0.15067 -0.16055 -0.08279 -0.60692 -1.78889 85 3PX -0.73698 0.26649 -0.26645 0.08353 -1.92253 86 3PY 0.90572 0.45086 0.03228 -1.10611 0.34496 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S -0.02493 0.04287 0.00555 -0.03215 -0.09229 89 2S 0.03747 -0.01265 0.06455 -0.02931 0.05225 90 2PX 0.11692 -0.11007 0.04231 -0.04328 0.13882 91 2PY 0.03351 -0.07858 0.08615 -0.19204 -0.05647 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.04017 -1.57454 -0.89912 1.30553 2.22927 94 3PX 1.04732 -0.95875 -0.95532 0.07028 2.09501 95 3PY 0.89980 -0.18806 -0.05550 -0.65969 0.50517 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.07412 -0.09604 -0.00118 -0.12047 -0.16116 98 2S 0.05603 0.19793 0.66545 0.42289 0.43739 99 15 H 1S 0.01244 -0.14965 0.05912 -0.04081 0.07603 100 2S -0.11685 0.36866 -0.17414 -0.12185 -0.56575 101 16 H 1S -0.07995 -0.09644 0.05672 -0.03893 -0.18138 102 2S 0.29120 -0.24657 -0.45516 0.09570 0.61795 103 17 C 1S -0.00975 -0.01205 -0.06568 0.10353 -0.00796 104 2S -0.01605 -0.03306 0.01240 -0.03647 0.07172 105 2PX 0.07549 0.14303 -0.08401 -0.16043 0.05690 106 2PY 0.07310 0.03744 -0.19745 0.07555 -0.04821 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.53307 0.27556 1.54676 -2.45609 -1.01097 109 3PX -0.31384 0.04065 0.12763 -2.05861 -0.71811 110 3PY -0.18896 -0.57672 -1.73420 0.70101 0.38798 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S -0.01142 -0.02197 0.06506 -0.10301 0.00389 113 2S -0.01501 -0.03324 -0.01655 0.03893 -0.05900 114 2PX -0.07815 -0.13608 -0.11091 -0.15279 0.11475 115 2PY 0.06076 0.00739 0.19493 -0.07913 0.00148 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.51826 0.58109 -1.53999 2.48297 0.69180 118 3PX 0.37795 -0.13507 0.02150 -1.99160 -0.88990 119 3PY -0.21098 -0.80494 1.70106 -0.80255 -0.27340 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.01958 -0.13116 0.05765 -0.07774 -0.01865 122 2S -0.21937 0.50426 -0.63199 0.73585 0.33524 123 20 H 1S 0.02221 -0.12340 -0.07916 0.09518 -0.05262 124 2S -0.22912 0.39427 0.67240 -0.77053 -0.27270 66 67 68 69 70 V V V V V Eigenvalues -- 0.76010 0.77810 0.81681 0.82416 0.86296 1 1 C 1S -0.10144 -0.01804 0.01013 0.00000 -0.07467 2 2S 0.03740 0.19497 -0.11334 0.00000 -0.14870 3 2PX -0.02412 -0.28165 0.23417 0.00000 0.18083 4 2PY -0.17952 0.09284 -0.26720 0.00000 -0.14430 5 2PZ 0.00000 0.00000 0.00000 0.33939 0.00000 6 3S 2.41683 -0.59035 -0.92806 0.00000 2.47856 7 3PX -1.45501 0.67964 1.26818 0.00000 -1.23963 8 3PY -1.07725 -0.64365 -0.75646 0.00000 -1.70503 9 3PZ 0.00000 0.00000 0.00000 -0.25139 0.00000 10 2 C 1S 0.07520 0.02813 -0.06049 0.00000 0.03640 11 2S -0.09062 0.18321 0.03421 0.00000 -0.12912 12 2PX -0.06580 0.11748 -0.09360 0.00000 -0.00361 13 2PY 0.04504 0.01864 0.09438 0.00000 0.23804 14 2PZ 0.00000 0.00000 0.00000 0.30367 0.00000 15 3S -2.13005 -1.00993 0.17545 0.00000 -2.91518 16 3PX -0.07926 1.24652 2.21288 0.00000 0.79379 17 3PY 1.41778 -0.25939 -1.07640 0.00000 2.78934 18 3PZ 0.00000 0.00000 0.00000 -0.16480 0.00000 19 3 C 1S -0.11138 0.00074 0.07412 0.00000 0.00079 20 2S 0.06034 0.20212 -0.14933 0.00000 0.01067 21 2PX -0.03099 -0.00223 -0.00363 0.00000 0.06113 22 2PY 0.04872 0.05595 0.07470 0.00000 -0.00013 23 2PZ 0.00000 0.00000 0.00000 0.41974 0.00000 24 3S 3.59383 -0.30354 -1.68983 0.00000 0.11505 25 3PX -0.33760 -0.18759 -0.14391 0.00000 4.60803 26 3PY 0.50693 3.35037 3.73012 0.00000 0.18851 27 3PZ 0.00000 0.00000 0.00000 -0.28548 0.00000 28 4 C 1S 0.11071 -0.05638 -0.03169 0.00000 0.00216 29 2S -0.08424 0.12088 -0.08457 0.00000 0.01481 30 2PX 0.00726 0.00589 -0.00991 0.00000 -0.32283 31 2PY 0.09333 0.31976 0.19829 0.00000 0.01075 32 2PZ 0.00000 0.00000 0.00000 0.38659 0.00000 33 3S -2.71737 1.51219 2.00606 0.00000 -0.13958 34 3PX 0.02786 0.06967 -0.07082 0.00000 -4.14384 35 3PY 0.09623 2.22455 3.46560 0.00000 -0.10227 36 3PZ 0.00000 0.00000 0.00000 -0.22797 0.00000 37 5 C 1S -0.09613 0.00772 0.01081 0.00000 -0.05731 38 2S 0.08942 0.01387 -0.05934 0.00000 -0.10837 39 2PX -0.04689 0.30292 -0.08599 0.00000 0.12729 40 2PY 0.16240 0.11119 0.01389 0.00000 -0.06497 41 2PZ 0.00000 0.00000 0.00000 0.36640 0.00000 42 3S 1.76453 0.10764 -0.52591 0.00000 2.88599 43 3PX -0.19730 -1.09896 -1.66759 0.00000 -1.69068 44 3PY 1.17202 -0.61868 -0.97187 0.00000 1.94337 45 3PZ 0.00000 0.00000 0.00000 -0.25719 0.00000 46 6 C 1S 0.09779 0.00449 0.00196 0.00000 0.07854 47 2S -0.07054 0.08365 -0.08828 0.00000 -0.08124 48 2PX 0.12142 -0.17502 0.04569 0.00000 0.00267 49 2PY -0.01419 -0.15733 -0.03951 0.00000 -0.22094 50 2PZ 0.00000 0.00000 0.00000 0.28875 0.00000 51 3S -2.12409 0.29183 0.98055 0.00000 -2.03286 52 3PX 1.33617 -0.13197 -1.17180 0.00000 1.02997 53 3PY -1.02223 -0.29255 -1.34922 0.00000 -1.42816 54 3PZ 0.00000 0.00000 0.00000 -0.16753 0.00000 55 7 H 1S -0.19869 -0.15476 -0.01753 0.00000 -0.15912 56 2S 0.75810 0.13221 -0.21813 0.00000 0.74297 57 8 C 1S 0.05943 0.02288 -0.05084 0.00000 -0.03302 58 2S -0.08805 0.15747 0.05947 0.00000 0.12237 59 2PX -0.09790 -0.14697 0.11615 0.00000 0.02880 60 2PY 0.12030 0.02654 0.05452 0.00000 -0.25773 61 2PZ 0.00000 0.00000 0.00000 0.28334 0.00000 62 3S -1.25924 -0.88862 -0.46513 0.00000 2.67832 63 3PX -1.43930 -1.64748 -1.68772 0.00000 0.87608 64 3PY 1.10493 -0.47042 -0.93782 0.00000 -2.59232 65 3PZ 0.00000 0.00000 0.00000 -0.14791 0.00000 66 9 C 1S -0.05409 0.00773 0.00011 0.00000 0.05204 67 2S 0.06748 -0.02755 -0.04188 0.00000 0.12361 68 2PX 0.13247 -0.28468 0.05806 0.00000 0.11777 69 2PY 0.08219 0.06736 0.05047 0.00000 0.08697 70 2PZ 0.00000 0.00000 0.00000 0.34083 0.00000 71 3S 0.55059 0.22540 -0.05309 0.00000 -2.67993 72 3PX 1.06672 1.30260 1.47326 0.00000 -1.45583 73 3PY 0.60573 -0.45443 -0.69465 0.00000 -1.94551 74 3PZ 0.00000 0.00000 0.00000 -0.23496 0.00000 75 10 H 1S -0.16751 -0.07506 0.02989 0.00000 -0.00239 76 2S 0.42540 -0.22471 -0.41450 0.00000 0.74068 77 11 H 1S 0.09343 -0.08427 0.04318 0.00000 0.22809 78 2S -0.63444 0.05150 0.08820 0.00000 -0.59579 79 12 C 1S 0.05502 -0.00263 0.01317 0.00000 -0.07363 80 2S -0.05013 0.05254 -0.06985 0.00000 0.08306 81 2PX -0.03680 0.19536 -0.06822 0.00000 0.00945 82 2PY -0.09743 -0.17225 -0.00098 0.00000 0.19777 83 2PZ 0.00000 0.00000 0.00000 0.25129 0.00000 84 3S -1.23211 0.29667 0.63015 0.00000 1.85757 85 3PX -0.07818 0.28584 0.93146 0.00000 0.78489 86 3PY -1.71560 -0.38857 -1.09099 0.00000 1.39693 87 3PZ 0.00000 0.00000 0.00000 -0.14202 0.00000 88 13 C 1S -0.06050 -0.00919 0.00109 0.00000 0.06739 89 2S 0.02891 0.15966 -0.08114 0.00000 0.14135 90 2PX -0.01758 0.26336 -0.21510 0.00000 0.18023 91 2PY -0.16197 0.12351 -0.31281 0.00000 0.15644 92 2PZ 0.00000 0.00000 0.00000 0.29452 0.00000 93 3S 1.24588 -0.80678 -0.40242 0.00000 -2.25385 94 3PX 0.24055 -0.94208 -0.76791 0.00000 -1.20547 95 3PY -1.72322 -0.86817 -0.54856 0.00000 1.50452 96 3PZ 0.00000 0.00000 0.00000 -0.21629 0.00000 97 14 H 1S -0.10906 -0.07229 0.01394 0.00000 -0.00567 98 2S 0.25406 -0.19829 -0.37896 0.00000 -0.70880 99 15 H 1S 0.05741 -0.09684 0.06173 0.00000 -0.23006 100 2S -0.37201 0.06808 0.03563 0.00000 0.54461 101 16 H 1S -0.12023 -0.14664 -0.02402 0.00000 0.12696 102 2S 0.51889 0.06497 -0.15076 0.00000 -0.67450 103 17 C 1S 0.00069 0.00253 0.01417 0.00000 -0.02115 104 2S -0.03184 0.09681 -0.01018 0.00000 0.01323 105 2PX -0.05010 0.01583 0.36790 0.00000 -0.02486 106 2PY -0.02899 0.13406 0.31953 0.00000 -0.07084 107 2PZ 0.00000 0.00000 0.00000 0.17353 0.00000 108 3S -0.05044 0.31884 0.60163 0.00000 0.55137 109 3PX 0.43217 0.15947 -0.37639 0.00000 -0.64260 110 3PY 0.11200 -0.56949 -0.69245 0.00000 -0.86488 111 3PZ 0.00000 0.00000 0.00000 -0.09912 0.00000 112 18 C 1S -0.00658 0.00389 0.02375 0.00000 0.01948 113 2S 0.01098 0.11497 -0.03006 0.00000 -0.02274 114 2PX -0.01384 -0.03801 -0.33697 0.00000 -0.01361 115 2PY -0.04592 0.12404 0.30457 0.00000 0.06423 116 2PZ 0.00000 0.00000 0.00000 0.18718 0.00000 117 3S -0.57572 0.06273 0.68243 0.00000 -0.57355 118 3PX 0.12934 0.06630 0.32997 0.00000 -0.71018 119 3PY 0.26578 -0.46035 -0.71341 0.00000 0.84810 120 3PZ 0.00000 0.00000 0.00000 -0.10675 0.00000 121 19 H 1S -0.13892 0.23019 0.07658 0.00000 -0.01284 122 2S -0.03216 0.03555 0.12230 0.00000 -0.07958 123 20 H 1S -0.12190 0.22784 0.05130 0.00000 -0.00338 124 2S 0.15900 0.11556 0.10059 0.00000 0.08284 71 72 73 74 75 V V V V V Eigenvalues -- 0.86591 0.88295 0.88315 0.88419 0.89846 1 1 C 1S 0.00000 -0.02374 0.00000 0.00066 -0.02121 2 2S 0.00000 -0.02763 0.00000 0.06851 -0.31867 3 2PX 0.00000 0.03213 0.00000 -0.03771 0.03680 4 2PY 0.00000 -0.14139 0.00000 -0.01590 0.14688 5 2PZ -0.46900 0.00000 0.12658 0.00000 0.00000 6 3S 0.00000 -0.12562 0.00000 0.81807 0.60000 7 3PX 0.00000 0.37364 0.00000 -0.37360 -0.49834 8 3PY 0.00000 -0.53645 0.00000 -0.32692 0.15937 9 3PZ 0.37011 0.00000 -0.16190 0.00000 0.00000 10 2 C 1S 0.00000 0.03815 0.00000 0.02396 0.00473 11 2S 0.00000 -0.09578 0.00000 0.15112 -0.40117 12 2PX 0.00000 -0.09897 0.00000 0.15610 0.04812 13 2PY 0.00000 -0.29828 0.00000 0.03592 0.27989 14 2PZ -0.26534 0.00000 0.26720 0.00000 0.00000 15 3S 0.00000 -1.07740 0.00000 -1.15027 0.02638 16 3PX 0.00000 1.70914 0.00000 -0.05021 -0.65894 17 3PY 0.00000 0.77415 0.00000 1.07984 -0.15531 18 3PZ 0.18825 0.00000 -0.12422 0.00000 0.00000 19 3 C 1S 0.00000 0.03812 0.00000 -0.05118 -0.03872 20 2S 0.00000 -0.15095 0.00000 0.07252 -0.62880 21 2PX 0.00000 0.33583 0.00000 0.30577 -0.09422 22 2PY 0.00000 0.21772 0.00000 -0.23736 0.04224 23 2PZ 0.02088 0.00000 0.04805 0.00000 0.00000 24 3S 0.00000 -0.50333 0.00000 0.83932 0.94234 25 3PX 0.00000 1.60731 0.00000 1.65301 -0.33182 26 3PY 0.00000 1.16886 0.00000 -1.52896 -0.54050 27 3PZ -0.02146 0.00000 -0.03112 0.00000 0.00000 28 4 C 1S 0.00000 -0.06399 0.00000 0.06981 -0.01824 29 2S 0.00000 -0.09048 0.00000 0.00252 -0.62638 30 2PX 0.00000 0.07274 0.00000 0.04943 -0.03698 31 2PY 0.00000 0.04172 0.00000 -0.08292 -0.17899 32 2PZ 0.02343 0.00000 -0.22849 0.00000 0.00000 33 3S 0.00000 1.00820 0.00000 -1.27331 0.23591 34 3PX 0.00000 -1.63113 0.00000 -1.50579 0.28882 35 3PY 0.00000 1.09970 0.00000 -1.66826 -0.61550 36 3PZ -0.01808 0.00000 0.11260 0.00000 0.00000 37 5 C 1S 0.00000 0.00879 0.00000 -0.03472 -0.00738 38 2S 0.00000 -0.06237 0.00000 0.09491 -0.41223 39 2PX 0.00000 0.11473 0.00000 -0.31057 0.22085 40 2PY 0.00000 0.03981 0.00000 0.05525 -0.14961 41 2PZ -0.28251 0.00000 -0.41185 0.00000 0.00000 42 3S 0.00000 0.70011 0.00000 0.82458 0.53732 43 3PX 0.00000 -1.08563 0.00000 0.18182 0.47395 44 3PY 0.00000 -0.01958 0.00000 0.82931 0.29441 45 3PZ 0.22407 0.00000 0.36040 0.00000 0.00000 46 6 C 1S 0.00000 0.00479 0.00000 -0.00529 0.01307 47 2S 0.00000 0.01529 0.00000 0.07784 -0.33957 48 2PX 0.00000 -0.12506 0.00000 -0.06497 0.10868 49 2PY 0.00000 -0.12845 0.00000 0.19863 -0.09744 50 2PZ -0.40827 0.00000 -0.17489 0.00000 0.00000 51 3S 0.00000 0.07446 0.00000 -0.82102 -0.14938 52 3PX 0.00000 -0.06456 0.00000 0.54473 0.46149 53 3PY 0.00000 -0.55699 0.00000 -0.50855 0.46028 54 3PZ 0.28375 0.00000 0.14936 0.00000 0.00000 55 7 H 1S 0.00000 -0.26392 0.00000 -0.09665 -0.09083 56 2S 0.00000 0.06632 0.00000 0.25030 0.09605 57 8 C 1S 0.00000 -0.02739 0.00000 -0.03744 0.02357 58 2S 0.00000 -0.17461 0.00000 0.07219 -0.33233 59 2PX 0.00000 0.13874 0.00000 -0.14375 -0.05469 60 2PY 0.00000 0.09009 0.00000 0.32313 0.26088 61 2PZ 0.29046 0.00000 0.26508 0.00000 0.00000 62 3S 0.00000 1.09630 0.00000 1.04244 -0.32649 63 3PX 0.00000 0.44070 0.00000 1.83403 0.24359 64 3PY 0.00000 -0.97164 0.00000 -0.64003 0.33287 65 3PZ -0.19286 0.00000 -0.12992 0.00000 0.00000 66 9 C 1S 0.00000 0.02800 0.00000 -0.01158 0.00031 67 2S 0.00000 -0.16532 0.00000 0.05258 -0.36688 68 2PX 0.00000 -0.36164 0.00000 0.08723 -0.17501 69 2PY 0.00000 -0.11675 0.00000 -0.02938 -0.14950 70 2PZ 0.32486 0.00000 -0.38230 0.00000 0.00000 71 3S 0.00000 -0.64899 0.00000 -0.71793 0.56282 72 3PX 0.00000 0.03001 0.00000 -1.19836 -0.20958 73 3PY 0.00000 -0.61760 0.00000 0.00716 0.28822 74 3PZ -0.24746 0.00000 0.33753 0.00000 0.00000 75 10 H 1S 0.00000 -0.09558 0.00000 -0.23600 -0.09956 76 2S 0.00000 0.05512 0.00000 0.47596 0.04442 77 11 H 1S 0.00000 -0.11627 0.00000 -0.19294 -0.01870 78 2S 0.00000 0.02182 0.00000 -0.14202 -0.16385 79 12 C 1S 0.00000 0.01252 0.00000 -0.00073 0.00616 80 2S 0.00000 -0.12925 0.00000 -0.01010 -0.28574 81 2PX 0.00000 -0.09705 0.00000 -0.13856 -0.02108 82 2PY 0.00000 -0.19147 0.00000 0.14931 -0.13984 83 2PZ 0.43683 0.00000 -0.13567 0.00000 0.00000 84 3S 0.00000 0.58286 0.00000 -0.10299 -0.17671 85 3PX 0.00000 0.32682 0.00000 -0.21698 -0.44534 86 3PY 0.00000 0.59965 0.00000 0.58058 0.18622 87 3PZ -0.30233 0.00000 0.10306 0.00000 0.00000 88 13 C 1S 0.00000 -0.00466 0.00000 0.02249 -0.02935 89 2S 0.00000 -0.10180 0.00000 0.01345 -0.26320 90 2PX 0.00000 -0.05236 0.00000 0.00716 0.01937 91 2PY 0.00000 0.04176 0.00000 0.11322 0.16809 92 2PZ 0.49132 0.00000 0.11353 0.00000 0.00000 93 3S 0.00000 -0.46596 0.00000 0.16086 0.64240 94 3PX 0.00000 -0.10924 0.00000 0.45457 0.38776 95 3PY 0.00000 0.33668 0.00000 0.64495 -0.13044 96 3PZ -0.38531 0.00000 -0.13057 0.00000 0.00000 97 14 H 1S 0.00000 0.20620 0.00000 0.03369 -0.11584 98 2S 0.00000 -0.41244 0.00000 0.01244 0.08855 99 15 H 1S 0.00000 0.22016 0.00000 0.10105 -0.08749 100 2S 0.00000 0.07494 0.00000 -0.04186 -0.14847 101 16 H 1S 0.00000 0.11298 0.00000 0.24515 -0.17241 102 2S 0.00000 -0.17760 0.00000 -0.04438 0.18042 103 17 C 1S 0.00000 0.03143 0.00000 0.06460 0.01630 104 2S 0.00000 -0.22733 0.00000 0.24390 0.04651 105 2PX 0.00000 -0.26862 0.00000 0.01056 0.05338 106 2PY 0.00000 -0.13192 0.00000 0.04932 0.09118 107 2PZ 0.14290 0.00000 0.55179 0.00000 0.00000 108 3S 0.00000 -0.34160 0.00000 -0.97084 -0.16392 109 3PX 0.00000 -0.71791 0.00000 -0.75379 0.06495 110 3PY 0.00000 0.13379 0.00000 -0.01483 0.06103 111 3PZ -0.11965 0.00000 -0.42932 0.00000 0.00000 112 18 C 1S 0.00000 -0.06672 0.00000 -0.01249 0.01855 113 2S 0.00000 -0.19564 0.00000 0.28041 0.02243 114 2PX 0.00000 -0.08275 0.00000 -0.29993 -0.06243 115 2PY 0.00000 0.00989 0.00000 0.14763 0.09926 116 2PZ -0.14336 0.00000 0.57065 0.00000 0.00000 117 3S 0.00000 1.06860 0.00000 0.04310 -0.15406 118 3PX 0.00000 -0.81252 0.00000 -0.53496 0.15897 119 3PY 0.00000 -0.11812 0.00000 -0.08762 -0.05198 120 3PZ 0.12038 0.00000 -0.45091 0.00000 0.00000 121 19 H 1S 0.00000 -0.47561 0.00000 0.17970 0.19740 122 2S 0.00000 0.39303 0.00000 0.14078 -0.13315 123 20 H 1S 0.00000 -0.05466 0.00000 0.52043 0.17895 124 2S 0.00000 -0.25462 0.00000 -0.36594 -0.09462 76 77 78 79 80 V V V V V Eigenvalues -- 0.91494 0.92411 0.93310 0.93574 0.94662 1 1 C 1S 0.04094 -0.02920 0.00000 0.00000 0.00490 2 2S -0.06389 0.22948 0.00000 0.00000 -0.17077 3 2PX 0.04898 -0.26337 0.00000 0.00000 -0.16668 4 2PY 0.12621 0.25600 0.00000 0.00000 0.36958 5 2PZ 0.00000 0.00000 0.41900 0.34332 0.00000 6 3S -1.41275 0.03924 0.00000 0.00000 0.24272 7 3PX 1.56029 0.33049 0.00000 0.00000 0.21330 8 3PY -1.26058 -1.40725 0.00000 0.00000 -0.49611 9 3PZ 0.00000 0.00000 -0.53538 -0.24545 0.00000 10 2 C 1S 0.00822 0.07075 0.00000 0.00000 0.02672 11 2S -0.10493 0.16120 0.00000 0.00000 0.03285 12 2PX 0.25087 0.12691 0.00000 0.00000 -0.04971 13 2PY 0.03500 0.21940 0.00000 0.00000 -0.03388 14 2PZ 0.00000 0.00000 0.14015 -0.03491 0.00000 15 3S -0.04972 -1.38992 0.00000 0.00000 -0.35452 16 3PX 2.68359 1.37344 0.00000 0.00000 0.40889 17 3PY -0.62915 1.05937 0.00000 0.00000 0.34876 18 3PZ 0.00000 0.00000 0.02480 -0.01310 0.00000 19 3 C 1S -0.04258 -0.03874 0.00000 0.00000 0.02493 20 2S -0.03015 -0.12778 0.00000 0.00000 0.02360 21 2PX -0.10370 0.36087 0.00000 0.00000 0.04854 22 2PY 0.23101 0.20034 0.00000 0.00000 0.16545 23 2PZ 0.00000 0.00000 0.01321 0.03624 0.00000 24 3S 0.58603 0.56541 0.00000 0.00000 -0.35337 25 3PX -0.08794 1.17578 0.00000 0.00000 0.34253 26 3PY 3.54357 2.17859 0.00000 0.00000 1.09197 27 3PZ 0.00000 0.00000 -0.00348 -0.01106 0.00000 28 4 C 1S -0.00529 -0.01117 0.00000 0.00000 -0.01767 29 2S -0.01011 -0.11989 0.00000 0.00000 -0.28987 30 2PX -0.22048 0.28997 0.00000 0.00000 -0.20347 31 2PY -0.09228 -0.08675 0.00000 0.00000 0.30631 32 2PZ 0.00000 0.00000 -0.01349 -0.12231 0.00000 33 3S 1.83450 1.19546 0.00000 0.00000 0.96417 34 3PX -0.20983 -0.95901 0.00000 0.00000 -0.39907 35 3PY 2.72435 1.65830 0.00000 0.00000 0.76037 36 3PZ 0.00000 0.00000 -0.02884 -0.08587 0.00000 37 5 C 1S 0.00534 0.04570 0.00000 0.00000 -0.04524 38 2S -0.09453 0.12415 0.00000 0.00000 -0.57765 39 2PX -0.47103 -0.05428 0.00000 0.00000 -0.18052 40 2PY -0.04946 -0.02931 0.00000 0.00000 -0.10760 41 2PZ 0.00000 0.00000 -0.40203 -0.36923 0.00000 42 3S -0.54704 -0.11382 0.00000 0.00000 0.89969 43 3PX -1.00651 -1.02631 0.00000 0.00000 -0.22380 44 3PY -0.61202 -0.21274 0.00000 0.00000 -0.03705 45 3PZ 0.00000 0.00000 0.35719 0.50772 0.00000 46 6 C 1S -0.04510 -0.01943 0.00000 0.00000 -0.04279 47 2S -0.15477 0.15639 0.00000 0.00000 -0.46853 48 2PX 0.09893 -0.19942 0.00000 0.00000 0.19332 49 2PY 0.10389 -0.23460 0.00000 0.00000 0.25290 50 2PZ 0.00000 0.00000 -0.32604 0.43841 0.00000 51 3S 0.72448 -0.22242 0.00000 0.00000 0.43552 52 3PX -1.23309 -0.31955 0.00000 0.00000 -0.13255 53 3PY -1.24931 -0.76211 0.00000 0.00000 -0.50165 54 3PZ 0.00000 0.00000 0.38365 -0.51156 0.00000 55 7 H 1S 0.12352 -0.07382 0.00000 0.00000 -0.08170 56 2S -0.19236 0.37428 0.00000 0.00000 0.05682 57 8 C 1S 0.04450 -0.02383 0.00000 0.00000 -0.01687 58 2S 0.00641 -0.31305 0.00000 0.00000 0.15380 59 2PX -0.09202 -0.18536 0.00000 0.00000 -0.13667 60 2PY 0.16943 -0.03021 0.00000 0.00000 -0.21348 61 2PZ 0.00000 0.00000 -0.15462 0.01581 0.00000 62 3S -0.65362 0.59349 0.00000 0.00000 0.12527 63 3PX -1.98528 -1.17266 0.00000 0.00000 -0.72523 64 3PY -0.16530 -1.35016 0.00000 0.00000 -0.61289 65 3PZ 0.00000 0.00000 -0.02467 0.01421 0.00000 66 9 C 1S 0.05746 -0.00705 0.00000 0.00000 -0.00540 67 2S 0.10953 -0.20449 0.00000 0.00000 -0.03317 68 2PX 0.29581 0.28160 0.00000 0.00000 -0.19692 69 2PY -0.03170 -0.03279 0.00000 0.00000 0.09674 70 2PZ 0.00000 0.00000 0.24477 -0.52195 0.00000 71 3S -0.62557 -0.48543 0.00000 0.00000 -0.49320 72 3PX 0.84691 0.17490 0.00000 0.00000 0.50397 73 3PY -0.63243 -0.56843 0.00000 0.00000 -0.66456 74 3PZ 0.00000 0.00000 -0.14764 0.63383 0.00000 75 10 H 1S 0.09213 0.28069 0.00000 0.00000 -0.42421 76 2S -0.25437 -0.15224 0.00000 0.00000 -0.03729 77 11 H 1S -0.11249 -0.01275 0.00000 0.00000 -0.41199 78 2S 0.15555 0.02386 0.00000 0.00000 0.01048 79 12 C 1S -0.04380 -0.02290 0.00000 0.00000 0.00294 80 2S 0.00882 -0.25124 0.00000 0.00000 0.17235 81 2PX 0.19667 -0.22377 0.00000 0.00000 -0.13587 82 2PY -0.30739 0.14404 0.00000 0.00000 0.24628 83 2PZ 0.00000 0.00000 0.45811 0.28931 0.00000 84 3S 0.31216 0.75567 0.00000 0.00000 0.51539 85 3PX 0.77236 0.85238 0.00000 0.00000 0.74130 86 3PY -0.54657 -0.34645 0.00000 0.00000 -0.23137 87 3PZ 0.00000 0.00000 -0.52747 -0.33958 0.00000 88 13 C 1S -0.01545 0.04347 0.00000 0.00000 0.04593 89 2S 0.03932 -0.22510 0.00000 0.00000 0.24978 90 2PX 0.20317 -0.19410 0.00000 0.00000 -0.04373 91 2PY 0.29580 -0.02390 0.00000 0.00000 -0.19635 92 2PZ 0.00000 0.00000 -0.24521 0.49119 0.00000 93 3S -0.69490 -1.02155 0.00000 0.00000 -1.07396 94 3PX -0.97985 -0.92623 0.00000 0.00000 -0.65761 95 3PY -1.33124 -0.20681 0.00000 0.00000 0.12309 96 3PZ 0.00000 0.00000 0.38115 -0.44435 0.00000 97 14 H 1S 0.37549 -0.01640 0.00000 0.00000 -0.08007 98 2S -0.39853 -0.26581 0.00000 0.00000 -0.29155 99 15 H 1S -0.10607 -0.05813 0.00000 0.00000 0.08745 100 2S 0.15733 0.13088 0.00000 0.00000 0.22045 101 16 H 1S -0.09286 0.13677 0.00000 0.00000 0.21947 102 2S 0.07095 -0.34366 0.00000 0.00000 -0.25614 103 17 C 1S 0.00658 -0.04227 0.00000 0.00000 -0.03031 104 2S 0.04668 -0.10186 0.00000 0.00000 -0.10245 105 2PX -0.17391 0.14307 0.00000 0.00000 -0.01207 106 2PY -0.09877 0.14248 0.00000 0.00000 0.04968 107 2PZ 0.00000 0.00000 -0.56479 -0.22153 0.00000 108 3S -0.20333 0.88317 0.00000 0.00000 0.64246 109 3PX 0.12270 0.05772 0.00000 0.00000 0.21564 110 3PY -0.11560 -0.81672 0.00000 0.00000 -0.45668 111 3PZ 0.00000 0.00000 0.67690 0.15275 0.00000 112 18 C 1S -0.03140 0.02938 0.00000 0.00000 0.00590 113 2S -0.02942 0.11383 0.00000 0.00000 0.00401 114 2PX 0.02694 0.29547 0.00000 0.00000 0.17517 115 2PY 0.03170 -0.18015 0.00000 0.00000 -0.13605 116 2PZ 0.00000 0.00000 0.38245 -0.40911 0.00000 117 3S 0.68658 -0.66209 0.00000 0.00000 -0.34641 118 3PX -0.44160 -0.33444 0.00000 0.00000 -0.02549 119 3PY -0.66962 0.40638 0.00000 0.00000 0.28076 120 3PZ 0.00000 0.00000 -0.51690 0.39712 0.00000 121 19 H 1S -0.15098 0.14237 0.00000 0.00000 0.01092 122 2S 0.45746 -0.03156 0.00000 0.00000 -0.06901 123 20 H 1S 0.01749 -0.18851 0.00000 0.00000 -0.15981 124 2S 0.13694 0.34391 0.00000 0.00000 0.25326 81 82 83 84 85 V V V V V Eigenvalues -- 0.94980 0.95403 0.97326 0.97799 1.00579 1 1 C 1S 0.02921 -0.03055 0.00000 0.05209 0.00000 2 2S 0.35865 -0.02370 0.00000 0.44442 0.00000 3 2PX 0.01002 -0.03712 0.00000 0.09402 0.00000 4 2PY -0.06163 0.14499 0.00000 -0.20327 0.00000 5 2PZ 0.00000 0.00000 -0.09405 0.00000 -0.54134 6 3S 0.36266 1.22169 0.00000 -1.18421 0.00000 7 3PX -0.49257 -0.92838 0.00000 0.47993 0.00000 8 3PY -0.38903 -0.41580 0.00000 -0.45281 0.00000 9 3PZ 0.00000 0.00000 0.14381 0.00000 0.82208 10 2 C 1S 0.01591 0.03209 0.00000 0.00527 0.00000 11 2S 0.38810 -0.00664 0.00000 0.15390 0.00000 12 2PX 0.15045 0.01771 0.00000 0.37721 0.00000 13 2PY -0.06761 0.21804 0.00000 0.10298 0.00000 14 2PZ 0.00000 0.00000 0.33898 0.00000 0.10091 15 3S -1.22631 -0.89437 0.00000 -0.32788 0.00000 16 3PX 0.05795 -0.65186 0.00000 1.14536 0.00000 17 3PY 1.18808 1.12766 0.00000 -0.24649 0.00000 18 3PZ 0.00000 0.00000 -0.45413 0.00000 -0.20622 19 3 C 1S 0.03068 -0.03254 0.00000 -0.05035 0.00000 20 2S 0.05508 -0.06044 0.00000 -0.17398 0.00000 21 2PX 0.33422 0.18516 0.00000 -0.04410 0.00000 22 2PY -0.03896 -0.10480 0.00000 0.36092 0.00000 23 2PZ 0.00000 0.00000 0.47120 0.00000 0.40500 24 3S -0.32590 0.54198 0.00000 0.64969 0.00000 25 3PX 1.84482 1.14659 0.00000 0.01813 0.00000 26 3PY -0.57496 -1.05424 0.00000 1.51756 0.00000 27 3PZ 0.00000 0.00000 -0.26736 0.00000 -0.38421 28 4 C 1S 0.00572 0.00585 0.00000 -0.04933 0.00000 29 2S -0.06026 0.22375 0.00000 -0.36981 0.00000 30 2PX -0.16514 -0.25679 0.00000 -0.03052 0.00000 31 2PY 0.18142 -0.33558 0.00000 -0.15727 0.00000 32 2PZ 0.00000 0.00000 0.34878 0.00000 -0.07368 33 3S -0.26550 -0.98062 0.00000 1.09009 0.00000 34 3PX -1.59166 -0.92286 0.00000 -0.07133 0.00000 35 3PY -0.59812 -0.82475 0.00000 1.28145 0.00000 36 3PZ 0.00000 0.00000 -0.46490 0.00000 -0.00095 37 5 C 1S -0.06663 -0.01448 0.00000 -0.01047 0.00000 38 2S -0.06152 0.03441 0.00000 -0.04706 0.00000 39 2PX 0.06037 -0.04063 0.00000 0.37878 0.00000 40 2PY 0.06409 -0.08114 0.00000 0.05343 0.00000 41 2PZ 0.00000 0.00000 -0.20987 0.00000 -0.17911 42 3S 1.29466 0.96910 0.00000 -0.02388 0.00000 43 3PX -0.32914 0.17113 0.00000 -0.64845 0.00000 44 3PY 0.76790 0.98301 0.00000 -0.21036 0.00000 45 3PZ 0.00000 0.00000 0.27573 0.00000 0.37310 46 6 C 1S 0.02611 0.01711 0.00000 0.04100 0.00000 47 2S 0.16652 -0.01853 0.00000 0.31156 0.00000 48 2PX 0.15469 -0.06567 0.00000 0.15696 0.00000 49 2PY 0.47896 -0.04943 0.00000 0.33068 0.00000 50 2PZ 0.00000 0.00000 -0.39012 0.00000 0.45397 51 3S -0.91648 -1.03335 0.00000 -0.33821 0.00000 52 3PX 0.33467 0.83970 0.00000 -0.48617 0.00000 53 3PY -0.68008 -0.06120 0.00000 -0.58256 0.00000 54 3PZ 0.00000 0.00000 0.35099 0.00000 -0.75823 55 7 H 1S 0.24358 -0.05164 0.00000 0.41673 0.00000 56 2S 0.24471 0.40704 0.00000 -0.04667 0.00000 57 8 C 1S -0.03350 -0.03022 0.00000 0.02058 0.00000 58 2S -0.29864 -0.15899 0.00000 0.11822 0.00000 59 2PX 0.34817 0.00020 0.00000 -0.29143 0.00000 60 2PY -0.09725 0.01469 0.00000 0.11804 0.00000 61 2PZ 0.00000 0.00000 0.35364 0.00000 0.09728 62 3S 1.49514 0.78308 0.00000 -0.42306 0.00000 63 3PX 0.90043 0.66768 0.00000 -0.91543 0.00000 64 3PY -1.02182 -0.68422 0.00000 -0.15295 0.00000 65 3PZ 0.00000 0.00000 -0.46066 0.00000 -0.20615 66 9 C 1S 0.02691 0.05775 0.00000 0.00396 0.00000 67 2S -0.17249 0.51346 0.00000 -0.10473 0.00000 68 2PX 0.05014 -0.29271 0.00000 -0.31401 0.00000 69 2PY -0.05835 0.06361 0.00000 -0.01334 0.00000 70 2PZ 0.00000 0.00000 -0.19675 0.00000 -0.16992 71 3S -0.77123 -1.16194 0.00000 -0.04755 0.00000 72 3PX -0.66557 -0.37799 0.00000 0.63197 0.00000 73 3PY -0.65000 -0.16019 0.00000 -0.24280 0.00000 74 3PZ 0.00000 0.00000 0.25053 0.00000 0.36678 75 10 H 1S -0.30004 0.01106 0.00000 0.02847 0.00000 76 2S 0.37122 0.42675 0.00000 -0.11872 0.00000 77 11 H 1S 0.07944 0.04979 0.00000 0.37044 0.00000 78 2S -0.16608 -0.30957 0.00000 0.00701 0.00000 79 12 C 1S -0.03035 0.04117 0.00000 0.01909 0.00000 80 2S -0.34582 0.38758 0.00000 0.19209 0.00000 81 2PX 0.06374 0.24521 0.00000 -0.10149 0.00000 82 2PY -0.30242 -0.37570 0.00000 0.19236 0.00000 83 2PZ 0.00000 0.00000 -0.42449 0.00000 0.48258 84 3S 1.03110 -0.17028 0.00000 -0.13620 0.00000 85 3PX -0.00639 -0.15224 0.00000 0.45677 0.00000 86 3PY 0.89538 0.81948 0.00000 -0.44104 0.00000 87 3PZ 0.00000 0.00000 0.38814 0.00000 -0.79609 88 13 C 1S -0.02618 -0.01487 0.00000 0.03054 0.00000 89 2S -0.44417 0.08210 0.00000 0.32385 0.00000 90 2PX 0.00641 -0.13833 0.00000 0.01846 0.00000 91 2PY 0.06227 -0.39313 0.00000 -0.04206 0.00000 92 2PZ 0.00000 0.00000 -0.10219 0.00000 -0.58532 93 3S 0.03120 -0.31863 0.00000 -0.77004 0.00000 94 3PX -0.23121 0.09309 0.00000 -0.36111 0.00000 95 3PY 0.87825 0.76866 0.00000 -0.50429 0.00000 96 3PZ 0.00000 0.00000 0.14653 0.00000 0.87484 97 14 H 1S -0.03469 0.45817 0.00000 0.02754 0.00000 98 2S -0.28136 -0.06134 0.00000 -0.15164 0.00000 99 15 H 1S -0.26349 0.40354 0.00000 0.21631 0.00000 100 2S 0.16371 0.03687 0.00000 0.03138 0.00000 101 16 H 1S -0.31260 0.00135 0.00000 0.26933 0.00000 102 2S -0.29419 -0.14902 0.00000 0.00994 0.00000 103 17 C 1S -0.01422 -0.01359 0.00000 -0.00059 0.00000 104 2S -0.11858 -0.03514 0.00000 0.14137 0.00000 105 2PX 0.20997 0.24431 0.00000 -0.05020 0.00000 106 2PY 0.13409 0.18271 0.00000 -0.10104 0.00000 107 2PZ 0.00000 0.00000 -0.32750 0.00000 0.06639 108 3S 0.15198 0.36444 0.00000 -0.11082 0.00000 109 3PX -0.66879 -0.27131 0.00000 0.08991 0.00000 110 3PY -0.23915 -0.37825 0.00000 -0.07354 0.00000 111 3PZ 0.00000 0.00000 0.38162 0.00000 -0.01368 112 18 C 1S 0.01219 0.03508 0.00000 -0.00801 0.00000 113 2S 0.04546 0.14188 0.00000 0.10876 0.00000 114 2PX 0.20091 0.11301 0.00000 0.02411 0.00000 115 2PY -0.10877 -0.12936 0.00000 -0.04015 0.00000 116 2PZ 0.00000 0.00000 -0.36515 0.00000 0.03871 117 3S -0.14036 -0.71720 0.00000 0.13585 0.00000 118 3PX -0.57571 -0.11555 0.00000 -0.18432 0.00000 119 3PY 0.34338 0.61473 0.00000 -0.26610 0.00000 120 3PZ 0.00000 0.00000 0.42945 0.00000 0.01974 121 19 H 1S 0.06432 0.20479 0.00000 -0.02546 0.00000 122 2S 0.03818 -0.22313 0.00000 0.21942 0.00000 123 20 H 1S -0.10943 -0.05700 0.00000 0.01866 0.00000 124 2S -0.13544 0.02563 0.00000 0.11595 0.00000 86 87 88 89 90 V V V V V Eigenvalues -- 1.01836 1.03983 1.04407 1.07766 1.12406 1 1 C 1S 0.00000 0.02763 0.00000 0.00000 0.00000 2 2S 0.00000 0.05317 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.02338 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.15157 0.00000 0.00000 0.00000 5 2PZ -0.40545 0.00000 0.17329 -0.03469 0.35218 6 3S 0.00000 -0.62620 0.00000 0.00000 0.00000 7 3PX 0.00000 0.60048 0.00000 0.00000 0.00000 8 3PY 0.00000 0.33395 0.00000 0.00000 0.00000 9 3PZ 0.43528 0.00000 -0.24366 0.21232 -0.84090 10 2 C 1S 0.00000 -0.01788 0.00000 0.00000 0.00000 11 2S 0.00000 -0.50813 0.00000 0.00000 0.00000 12 2PX 0.00000 0.33896 0.00000 0.00000 0.00000 13 2PY 0.00000 -0.14710 0.00000 0.00000 0.00000 14 2PZ 0.11888 0.00000 0.32402 0.50144 -0.66665 15 3S 0.00000 0.30097 0.00000 0.00000 0.00000 16 3PX 0.00000 0.24522 0.00000 0.00000 0.00000 17 3PY 0.00000 -0.58267 0.00000 0.00000 0.00000 18 3PZ -0.10569 0.00000 -0.49227 -0.83761 1.15590 19 3 C 1S 0.00000 -0.01800 0.00000 0.00000 0.00000 20 2S 0.00000 -0.51951 0.00000 0.00000 0.00000 21 2PX 0.00000 0.00852 0.00000 0.00000 0.00000 22 2PY 0.00000 -0.41515 0.00000 0.00000 0.00000 23 2PZ 0.02457 0.00000 -0.00750 -0.24619 -0.01734 24 3S 0.00000 -0.01432 0.00000 0.00000 0.00000 25 3PX 0.00000 -0.03936 0.00000 0.00000 0.00000 26 3PY 0.00000 1.23629 0.00000 0.00000 0.00000 27 3PZ -0.02410 0.00000 0.01285 0.44580 0.03238 28 4 C 1S 0.00000 0.01549 0.00000 0.00000 0.00000 29 2S 0.00000 0.07420 0.00000 0.00000 0.00000 30 2PX 0.00000 -0.00922 0.00000 0.00000 0.00000 31 2PY 0.00000 0.01985 0.00000 0.00000 0.00000 32 2PZ 0.01656 0.00000 0.00930 -0.74897 0.02181 33 3S 0.00000 0.76140 0.00000 0.00000 0.00000 34 3PX 0.00000 -0.00444 0.00000 0.00000 0.00000 35 3PY 0.00000 0.39081 0.00000 0.00000 0.00000 36 3PZ -0.01948 0.00000 -0.00931 1.09795 -0.04328 37 5 C 1S 0.00000 -0.00403 0.00000 0.00000 0.00000 38 2S 0.00000 0.15411 0.00000 0.00000 0.00000 39 2PX 0.00000 -0.05286 0.00000 0.00000 0.00000 40 2PY 0.00000 0.10214 0.00000 0.00000 0.00000 41 2PZ 0.49719 0.00000 0.32746 0.25672 0.29608 42 3S 0.00000 -0.32870 0.00000 0.00000 0.00000 43 3PX 0.00000 -0.05792 0.00000 0.00000 0.00000 44 3PY 0.00000 -0.30681 0.00000 0.00000 0.00000 45 3PZ -0.60781 0.00000 -0.53886 -0.57867 -0.48619 46 6 C 1S 0.00000 -0.00202 0.00000 0.00000 0.00000 47 2S 0.00000 0.13894 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00808 0.00000 0.00000 0.00000 49 2PY 0.00000 0.09272 0.00000 0.00000 0.00000 50 2PZ -0.15772 0.00000 -0.51479 0.01685 -0.17883 51 3S 0.00000 0.31484 0.00000 0.00000 0.00000 52 3PX 0.00000 -0.30393 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00241 0.00000 0.00000 0.00000 54 3PZ 0.21757 0.00000 0.77420 0.06303 0.51070 55 7 H 1S 0.00000 0.09138 0.00000 0.00000 0.00000 56 2S 0.00000 -0.32479 0.00000 0.00000 0.00000 57 8 C 1S 0.00000 -0.01487 0.00000 0.00000 0.00000 58 2S 0.00000 -0.51180 0.00000 0.00000 0.00000 59 2PX 0.00000 -0.31911 0.00000 0.00000 0.00000 60 2PY 0.00000 -0.16329 0.00000 0.00000 0.00000 61 2PZ -0.10031 0.00000 -0.32797 0.51816 0.65621 62 3S 0.00000 0.18846 0.00000 0.00000 0.00000 63 3PX 0.00000 -0.10713 0.00000 0.00000 0.00000 64 3PY 0.00000 -0.48466 0.00000 0.00000 0.00000 65 3PZ 0.08611 0.00000 0.49252 -0.85711 -1.14135 66 9 C 1S 0.00000 -0.00209 0.00000 0.00000 0.00000 67 2S 0.00000 0.15376 0.00000 0.00000 0.00000 68 2PX 0.00000 0.04218 0.00000 0.00000 0.00000 69 2PY 0.00000 0.10222 0.00000 0.00000 0.00000 70 2PZ -0.50795 0.00000 -0.30725 0.23762 -0.30436 71 3S 0.00000 -0.27412 0.00000 0.00000 0.00000 72 3PX 0.00000 0.06205 0.00000 0.00000 0.00000 73 3PY 0.00000 -0.27606 0.00000 0.00000 0.00000 74 3PZ 0.62633 0.00000 0.50400 -0.54602 0.50867 75 10 H 1S 0.00000 -0.04185 0.00000 0.00000 0.00000 76 2S 0.00000 -0.06009 0.00000 0.00000 0.00000 77 11 H 1S 0.00000 -0.00517 0.00000 0.00000 0.00000 78 2S 0.00000 0.12076 0.00000 0.00000 0.00000 79 12 C 1S 0.00000 -0.00333 0.00000 0.00000 0.00000 80 2S 0.00000 0.12793 0.00000 0.00000 0.00000 81 2PX 0.00000 0.00243 0.00000 0.00000 0.00000 82 2PY 0.00000 0.06603 0.00000 0.00000 0.00000 83 2PZ 0.14056 0.00000 0.48091 0.02825 0.17273 84 3S 0.00000 0.27698 0.00000 0.00000 0.00000 85 3PX 0.00000 0.23976 0.00000 0.00000 0.00000 86 3PY 0.00000 0.05506 0.00000 0.00000 0.00000 87 3PZ -0.21293 0.00000 -0.71472 0.03649 -0.50293 88 13 C 1S 0.00000 0.02285 0.00000 0.00000 0.00000 89 2S 0.00000 0.03925 0.00000 0.00000 0.00000 90 2PX 0.00000 0.03649 0.00000 0.00000 0.00000 91 2PY 0.00000 -0.12766 0.00000 0.00000 0.00000 92 2PZ 0.36272 0.00000 -0.15860 -0.03323 -0.33867 93 3S 0.00000 -0.45739 0.00000 0.00000 0.00000 94 3PX 0.00000 -0.49283 0.00000 0.00000 0.00000 95 3PY 0.00000 0.30020 0.00000 0.00000 0.00000 96 3PZ -0.37894 0.00000 0.21478 0.21875 0.81262 97 14 H 1S 0.00000 -0.02841 0.00000 0.00000 0.00000 98 2S 0.00000 -0.05974 0.00000 0.00000 0.00000 99 15 H 1S 0.00000 -0.01394 0.00000 0.00000 0.00000 100 2S 0.00000 0.11313 0.00000 0.00000 0.00000 101 16 H 1S 0.00000 0.07009 0.00000 0.00000 0.00000 102 2S 0.00000 -0.28010 0.00000 0.00000 0.00000 103 17 C 1S 0.00000 -0.01172 0.00000 0.00000 0.00000 104 2S 0.00000 -0.64672 0.00000 0.00000 0.00000 105 2PX 0.00000 -0.16572 0.00000 0.00000 0.00000 106 2PY 0.00000 0.24266 0.00000 0.00000 0.00000 107 2PZ -0.47342 0.00000 0.42321 -0.20125 -0.04606 108 3S 0.00000 0.72118 0.00000 0.00000 0.00000 109 3PX 0.00000 0.07560 0.00000 0.00000 0.00000 110 3PY 0.00000 -0.36675 0.00000 0.00000 0.00000 111 3PZ 0.63929 0.00000 -0.73189 0.35173 0.37343 112 18 C 1S 0.00000 -0.01372 0.00000 0.00000 0.00000 113 2S 0.00000 -0.65977 0.00000 0.00000 0.00000 114 2PX 0.00000 0.13812 0.00000 0.00000 0.00000 115 2PY 0.00000 0.27575 0.00000 0.00000 0.00000 116 2PZ 0.47733 0.00000 -0.42885 -0.19347 0.04818 117 3S 0.00000 0.81060 0.00000 0.00000 0.00000 118 3PX 0.00000 -0.06901 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.44753 0.00000 0.00000 0.00000 120 3PZ -0.63882 0.00000 0.73709 0.33495 -0.37870 121 19 H 1S 0.00000 -0.05711 0.00000 0.00000 0.00000 122 2S 0.00000 0.04980 0.00000 0.00000 0.00000 123 20 H 1S 0.00000 -0.03953 0.00000 0.00000 0.00000 124 2S 0.00000 0.01524 0.00000 0.00000 0.00000 91 92 93 94 95 V V V V V Eigenvalues -- 1.16938 1.17985 1.18362 1.19116 1.19927 1 1 C 1S 0.00160 0.00202 0.01030 0.01203 0.00695 2 2S 0.09132 0.05180 -0.08022 -0.12405 -0.01843 3 2PX 0.07011 -0.35783 -0.33122 -0.64218 -0.04588 4 2PY 0.17784 -0.17783 -0.35006 -0.38451 0.05479 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.05240 -0.87421 -0.11789 -0.51455 0.81323 7 3PX -0.22785 1.16936 0.96725 1.46493 -0.36323 8 3PY -0.87068 0.67051 1.05010 1.31948 -0.19337 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.00552 0.01860 0.01055 0.01513 -0.00369 11 2S 0.09729 0.13505 -0.03702 0.08224 0.03686 12 2PX -0.05677 -0.09025 0.15332 -0.12161 0.06266 13 2PY 0.02641 0.25413 0.08170 0.30234 0.07955 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S -0.64280 0.08924 1.21461 0.26903 -0.48329 16 3PX 0.74853 0.60116 -0.77681 0.09491 -0.49437 17 3PY 0.07349 -1.63047 -0.21220 -1.28040 -0.27503 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S 0.01263 -0.00174 -0.00272 -0.00395 0.00185 20 2S -0.01669 -0.04579 0.00588 0.14290 -0.00694 21 2PX 0.02344 0.20994 0.12857 0.01936 -0.05178 22 2PY 0.01864 0.03703 0.01947 0.06734 -0.02001 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 1.99822 -0.05036 -0.21460 -0.37979 0.25216 25 3PX -0.13182 -1.10775 -0.54375 -0.02056 0.04149 26 3PY 0.05135 -0.11753 -0.16364 -0.63112 0.13291 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S -0.00306 -0.00277 0.00117 0.00506 -0.00015 29 2S 0.07889 -0.00798 -0.01551 0.00549 0.02726 30 2PX -0.04681 -0.05916 -0.17577 0.06184 0.33040 31 2PY 0.21009 -0.00207 -0.00725 0.09170 -0.00008 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S -1.11386 -0.15120 0.08852 0.15447 -0.15796 34 3PX 0.29927 0.37568 0.80938 -0.34301 -1.82791 35 3PY -1.25420 0.21556 -0.03222 -1.08018 -0.01199 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S -0.01254 -0.00802 -0.00446 -0.01176 -0.01186 38 2S 0.17113 -0.11070 0.00158 0.16306 0.02011 39 2PX -0.02044 0.02553 0.01608 -0.01853 0.10559 40 2PY -0.55593 0.02110 0.13739 -0.40165 -0.62368 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.21906 -0.23087 -0.89568 -0.47455 1.34645 43 3PX 0.23101 -0.18494 -0.03818 0.43851 -0.40091 44 3PY 1.58035 -0.31552 -0.81392 0.79250 2.05547 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00878 -0.00166 -0.00839 -0.00418 0.00696 47 2S 0.01279 -0.07685 0.05031 -0.03198 -0.08642 48 2PX -0.32935 0.13469 0.36788 0.18580 -0.44859 49 2PY 0.11829 -0.07815 -0.26437 -0.26921 0.18160 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -1.00806 0.72236 0.79732 0.29131 -0.65657 52 3PX 1.02542 -0.59053 -1.27307 -0.49886 1.51420 53 3PY -0.58457 0.25976 0.67689 0.92757 -0.56102 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.06168 0.12501 0.13572 0.41696 0.14920 56 2S 0.28949 -0.70845 -0.84780 -1.39342 -0.04541 57 8 C 1S 0.00229 -0.02058 -0.00832 0.00497 0.00294 58 2S 0.10089 -0.18052 0.02417 -0.02956 -0.00319 59 2PX 0.04367 -0.21138 0.13837 0.00557 0.09846 60 2PY -0.00151 -0.44106 -0.03482 0.13830 -0.09057 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S -0.97861 -0.14970 -0.90925 0.76401 0.15476 63 3PX -0.59661 1.02261 -0.48977 0.36424 -0.82997 64 3PY 0.26501 2.37039 0.01775 -0.40343 0.35744 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S -0.01729 0.01086 0.00364 -0.00322 0.01387 67 2S 0.16299 0.03117 0.01520 0.20800 -0.00580 68 2PX 0.06486 0.01455 0.04501 0.08626 0.03792 69 2PY -0.67659 0.09731 -0.11597 -0.18672 0.58122 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.25393 0.58539 0.68899 -0.93224 -1.23107 72 3PX -0.41487 0.04308 -0.20363 -0.64252 -0.09689 73 3PY 2.05563 0.14922 0.63701 0.14305 -1.84651 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S -0.15838 -0.07459 -0.04037 -0.24302 -0.30097 76 2S 0.99134 -0.05626 -0.24273 0.74665 1.24915 77 11 H 1S 0.21519 -0.04483 -0.18720 -0.06123 0.15494 78 2S -0.68108 0.24792 0.83801 0.44718 -0.90100 79 12 C 1S 0.01515 0.00226 0.00642 -0.00442 -0.00694 80 2S 0.00601 0.06098 -0.04483 0.04024 0.08833 81 2PX 0.45845 0.24103 0.24632 -0.20525 -0.36719 82 2PY 0.22673 0.16120 0.17901 -0.27432 -0.11680 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S -1.32554 -0.72652 -0.52520 0.16808 0.38742 85 3PX -1.53799 -0.89910 -0.89959 0.58609 1.25824 86 3PY -0.82121 -0.62856 -0.37714 0.88912 0.26974 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00054 -0.01177 -0.00677 0.01145 -0.00856 89 2S 0.10964 -0.06137 0.04523 -0.13642 0.08228 90 2PX -0.17447 -0.68151 -0.21121 0.43715 -0.16954 91 2PY 0.23950 0.21734 0.20243 -0.27738 0.06842 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.35421 1.40392 0.04432 -0.21064 -0.77700 94 3PX 0.72057 2.04475 0.67348 -1.01117 -0.11782 95 3PY -1.03079 -0.80790 -0.52625 0.90460 -0.28196 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S -0.22085 0.15521 0.02261 -0.10387 0.32795 98 2S 1.24421 -0.15976 0.20866 0.32532 -1.16733 99 15 H 1S 0.28885 0.03833 0.13757 -0.07083 -0.12130 100 2S -0.99845 -0.46033 -0.57894 0.54005 0.71218 101 16 H 1S 0.05470 -0.36528 -0.06764 0.30450 -0.21613 102 2S 0.50887 1.29341 0.50385 -0.98470 0.35473 103 17 C 1S -0.01506 0.01977 -0.00895 -0.00061 -0.00072 104 2S -0.02532 0.02609 0.10285 -0.16681 0.10462 105 2PX -0.10285 0.08324 -0.45531 0.13601 -0.39790 106 2PY 0.28339 -0.58296 0.42136 -0.13467 0.12030 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.09900 -1.31119 0.61782 0.26871 0.30792 109 3PX 0.22451 -0.26677 1.24005 -0.41923 1.27686 110 3PY -0.53788 2.21087 -1.30958 0.46910 -0.21957 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S -0.01466 -0.00852 0.01291 -0.00856 -0.00385 113 2S -0.02929 0.05576 -0.14623 -0.11959 -0.05288 114 2PX 0.08532 0.03166 -0.49220 -0.00643 -0.32931 115 2PY 0.27325 0.39722 -0.51799 0.19100 -0.03101 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.02607 0.92039 -0.47033 0.88665 -0.45611 118 3PX -0.22797 -0.14819 1.31608 0.06692 1.11106 119 3PY -0.57622 -1.73933 1.53184 -0.78417 0.06776 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S -0.17977 -0.06259 0.26130 -0.16329 0.05351 122 2S 0.49454 0.70431 -1.25717 0.33196 -0.37846 123 20 H 1S -0.19513 0.25131 -0.23724 -0.05576 -0.10961 124 2S 0.50087 -1.03356 1.08889 -0.33394 0.60821 96 97 98 99 100 V V V V V Eigenvalues -- 1.20484 1.21498 1.24615 1.25509 1.28126 1 1 C 1S 0.00000 0.00570 -0.00254 0.00112 -0.00061 2 2S 0.00000 -0.22011 0.24575 0.33966 0.59153 3 2PX 0.00000 0.16232 -0.05221 0.34290 0.27149 4 2PY 0.00000 -0.11478 0.22232 0.09050 0.27289 5 2PZ -0.13120 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 1.48425 -0.24453 -0.59426 -0.40335 7 3PX 0.00000 -0.67239 -0.03375 -0.50290 -0.74322 8 3PY 0.00000 0.07661 -0.18874 -0.32140 -0.45903 9 3PZ 0.58127 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.00000 -0.01046 0.01449 0.00158 0.00527 11 2S 0.00000 -0.17565 0.30757 0.02542 0.31071 12 2PX 0.00000 0.32502 0.06370 0.09708 0.05581 13 2PY 0.00000 -0.28119 0.25012 -0.12042 0.05689 14 2PZ 0.33123 0.00000 0.00000 0.00000 0.00000 15 3S 0.00000 0.48056 0.04214 -0.16999 -0.69792 16 3PX 0.00000 -1.46331 -0.61555 0.07854 -0.59449 17 3PY 0.00000 1.00657 -1.17066 0.69778 0.05467 18 3PZ -1.16021 0.00000 0.00000 0.00000 0.00000 19 3 C 1S 0.00000 -0.00264 0.00032 0.00103 0.00097 20 2S 0.00000 -0.11973 0.03185 -0.23643 0.01374 21 2PX 0.00000 -0.04459 0.20768 0.00031 -0.05737 22 2PY 0.00000 0.24641 -0.00140 0.09266 -0.00807 23 2PZ -0.82552 0.00000 0.00000 0.00000 0.00000 24 3S 0.00000 -0.59617 -0.17911 1.64058 -0.11020 25 3PX 0.00000 0.19881 -1.59175 -0.08434 -0.04722 26 3PY 0.00000 -0.88470 -0.08691 -0.28530 -0.01162 27 3PZ 2.16103 0.00000 0.00000 0.00000 0.00000 28 4 C 1S 0.00000 -0.01675 0.00082 -0.00336 0.00093 29 2S 0.00000 -0.01585 0.00308 -0.03588 0.00159 30 2PX 0.00000 0.01862 -0.36615 -0.02889 0.11927 31 2PY 0.00000 0.19645 -0.03016 0.16257 -0.01104 32 2PZ 0.63120 0.00000 0.00000 0.00000 0.00000 33 3S 0.00000 -0.74116 0.01106 0.09271 -0.04401 34 3PX 0.00000 -0.12963 2.08608 0.14797 -0.77572 35 3PY 0.00000 -0.25637 0.09329 -1.07803 0.03896 36 3PZ -1.76559 0.00000 0.00000 0.00000 0.00000 37 5 C 1S 0.00000 -0.00072 0.00999 0.00378 -0.00663 38 2S 0.00000 0.13224 -0.20597 0.36709 -0.02238 39 2PX 0.00000 -0.06467 -0.20874 0.00742 0.13611 40 2PY 0.00000 -0.31443 0.32704 -0.24546 -0.22432 41 2PZ -0.13854 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 0.04825 -0.52851 -0.98284 0.44563 43 3PX 0.00000 -0.14886 0.80936 0.40467 -0.34801 44 3PY 0.00000 0.85754 -0.94863 0.37392 0.53522 45 3PZ 0.72290 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 -0.00317 0.00519 -0.00746 -0.00677 47 2S 0.00000 -0.03070 -0.31283 0.59320 0.34832 48 2PX 0.00000 -0.29657 -0.27327 0.44939 0.33945 49 2PY 0.00000 0.03278 0.08573 -0.27036 -0.17279 50 2PZ 0.14532 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 -0.17315 0.46223 -1.18456 -0.83932 52 3PX 0.00000 0.76460 0.38723 -0.76003 -0.29498 53 3PY 0.00000 -0.41445 -0.00398 0.51276 0.20090 54 3PZ -0.50844 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.00000 -0.06567 0.02831 -0.20875 -0.14386 56 2S 0.00000 0.10183 0.13750 0.64408 0.76539 57 8 C 1S 0.00000 -0.00102 -0.01268 0.00199 -0.00445 58 2S 0.00000 -0.11842 -0.28912 -0.01717 -0.29166 59 2PX 0.00000 -0.26217 0.11949 -0.06861 0.07246 60 2PY 0.00000 -0.20669 -0.18094 -0.13542 -0.03636 61 2PZ 0.30661 0.00000 0.00000 0.00000 0.00000 62 3S 0.00000 0.50379 0.03670 -0.21032 0.65129 63 3PX 0.00000 1.23420 -0.64768 -0.23604 -0.52586 64 3PY 0.00000 0.54874 0.86131 0.68175 -0.15805 65 3PZ -1.10157 0.00000 0.00000 0.00000 0.00000 66 9 C 1S 0.00000 -0.00632 -0.00976 0.00116 0.00701 67 2S 0.00000 0.08988 0.16583 0.38841 -0.03467 68 2PX 0.00000 0.08299 -0.17852 -0.00165 0.12338 69 2PY 0.00000 -0.26238 -0.32047 -0.29154 0.26328 70 2PZ -0.12420 0.00000 0.00000 0.00000 0.00000 71 3S 0.00000 -0.06066 0.56082 -0.90945 -0.29560 72 3PX 0.00000 -0.00519 0.73952 -0.38595 -0.25363 73 3PY 0.00000 0.61427 0.94593 0.47790 -0.59579 74 3PZ 0.68901 0.00000 0.00000 0.00000 0.00000 75 10 H 1S 0.00000 -0.06852 0.31061 -0.10266 -0.16193 76 2S 0.00000 0.52518 -0.83687 0.45089 0.42457 77 11 H 1S 0.00000 0.02086 0.25549 -0.31382 -0.30001 78 2S 0.00000 -0.44454 -0.59937 1.06030 0.67362 79 12 C 1S 0.00000 -0.00303 -0.00385 -0.00678 0.00694 80 2S 0.00000 -0.05174 0.20289 0.58053 -0.44499 81 2PX 0.00000 0.17607 -0.21927 -0.41824 0.38167 82 2PY 0.00000 -0.04597 -0.08678 -0.31049 0.22392 83 2PZ 0.13948 0.00000 0.00000 0.00000 0.00000 84 3S 0.00000 0.12964 -0.21619 -1.06488 1.01485 85 3PX 0.00000 -0.43267 0.36512 0.69318 -0.37145 86 3PY 0.00000 -0.06188 0.02928 0.61958 -0.26646 87 3PZ -0.47559 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00000 0.00301 0.00250 0.00055 0.00175 89 2S 0.00000 -0.23410 -0.31820 0.22728 -0.61886 90 2PX 0.00000 -0.00002 0.07538 -0.27149 0.30533 91 2PY 0.00000 -0.23519 -0.26773 -0.03876 -0.26385 92 2PZ -0.11944 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 1.07146 0.31235 -0.50835 0.49870 94 3PX 0.00000 0.24017 -0.31143 0.34293 -0.78016 95 3PY 0.00000 0.55918 0.35208 -0.02122 0.46191 96 3PZ 0.53424 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.00000 -0.10108 -0.30215 -0.15432 0.18645 98 2S 0.00000 0.43360 0.79312 0.56790 -0.48879 99 15 H 1S 0.00000 -0.02885 -0.20253 -0.32413 0.34772 100 2S 0.00000 -0.20388 0.47665 1.05574 -0.80742 101 16 H 1S 0.00000 -0.01569 0.02796 -0.18623 0.16734 102 2S 0.00000 -0.22103 -0.38229 0.42549 -0.82197 103 17 C 1S 0.00000 0.02300 0.00182 0.00606 -0.00557 104 2S 0.00000 -0.17416 -0.07473 0.28737 -0.17171 105 2PX 0.00000 0.25531 -0.46726 -0.16488 -0.23079 106 2PY 0.00000 -0.47239 -0.14770 0.02982 -0.17401 107 2PZ 0.00003 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.29392 0.76534 -0.67932 1.10424 109 3PX 0.00000 -0.47888 1.67567 0.57428 1.05396 110 3PY 0.00000 0.93170 0.55643 0.00342 0.27305 111 3PZ 0.16485 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.02529 -0.00603 0.00654 0.00363 113 2S 0.00000 -0.22376 0.04181 0.28882 0.14168 114 2PX 0.00000 -0.30449 -0.46764 0.05733 -0.24166 115 2PY 0.00000 -0.58380 0.16180 0.06221 0.17215 116 2PZ 0.00385 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 -0.03125 -0.60316 -0.95685 -1.01576 118 3PX 0.00000 0.64019 1.73866 -0.18361 1.10226 119 3PY 0.00000 1.47430 -0.58139 0.01244 -0.24175 120 3PZ 0.17280 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 0.37653 -0.03115 0.06206 -0.05443 122 2S 0.00000 -1.25820 -0.21614 0.17653 -0.07083 123 20 H 1S 0.00000 0.36789 -0.02614 0.08009 0.03218 124 2S 0.00000 -0.99064 0.28245 0.27718 0.07097 101 102 103 104 105 V V V V V Eigenvalues -- 1.31818 1.32583 1.35057 1.38042 1.41562 1 1 C 1S -0.00775 0.00692 0.01569 -0.00534 0.02200 2 2S -0.68896 -0.18470 0.11470 -0.14885 0.61045 3 2PX -0.13210 -0.01478 0.35084 0.04874 0.18087 4 2PY -0.06579 -0.27964 -0.53798 0.04398 -0.12853 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 1.15718 0.05560 -0.71783 -0.37866 -1.65588 7 3PX 1.03091 0.02844 -1.61166 -0.02167 -1.33559 8 3PY -0.52220 0.64870 2.69332 0.25829 0.78901 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S -0.01220 -0.01024 -0.00616 -0.00761 0.01008 11 2S -0.37427 -0.16263 0.22137 -0.35968 0.15549 12 2PX -0.04850 0.05707 0.34832 0.03333 0.07056 13 2PY -0.09248 -0.13249 0.03753 0.19545 -0.00852 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S 1.01217 0.73887 -1.38315 1.33128 -0.41612 16 3PX 0.87766 -0.22168 -1.71650 -0.35698 -0.56380 17 3PY 0.16687 0.53261 -0.65696 -1.23462 0.66391 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S -0.00118 -0.00520 -0.00301 0.00000 0.00575 20 2S -0.07280 -0.13148 -0.11449 0.00706 0.31454 21 2PX 0.01664 -0.02857 0.02282 0.24714 -0.02157 22 2PY 0.08593 0.22454 0.08721 0.00589 0.03654 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.01259 0.41355 0.28303 -0.02259 -0.66222 25 3PX -0.18576 0.42783 -0.56887 -2.13201 0.33033 26 3PY 0.77533 -1.73039 -0.78167 -0.13496 -0.44403 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S 0.00635 -0.00803 -0.00520 -0.00092 0.01224 29 2S 0.59612 -0.27268 -0.16307 -0.05567 0.32374 30 2PX -0.02390 0.02085 0.00199 -0.31084 -0.06080 31 2PY -0.21325 0.25913 0.13138 0.00852 -0.06668 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S -1.81437 0.22106 0.21888 0.16517 -0.94224 34 3PX 0.15254 -0.24452 0.39736 2.19276 0.35473 35 3PY 1.86300 -1.66851 -0.81508 -0.08687 0.04656 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S 0.00669 0.00029 -0.00731 0.01658 -0.01259 38 2S 0.51286 -0.16806 -0.35774 0.91396 -0.39561 39 2PX 0.20604 -0.13968 -0.30321 -0.54146 -0.22165 40 2PY -0.05637 0.05588 0.04914 -0.13516 -0.09065 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -1.06033 0.20718 1.54423 -1.66822 1.69596 43 3PX -1.65884 0.72593 1.74849 2.32925 1.28775 44 3PY -0.13675 0.14337 -0.08081 0.21123 0.23369 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00023 0.00162 -0.01206 0.01657 -0.01050 47 2S -0.08361 -0.01626 -0.23332 0.54714 -0.37596 48 2PX 0.12203 -0.19126 -0.34284 0.00248 -0.07636 49 2PY 0.33659 -0.06233 -0.40218 -0.13164 -0.38594 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.63526 0.00231 1.06750 -1.59019 0.30573 52 3PX -0.80414 0.37712 1.50929 0.31757 0.96282 53 3PY -1.68750 0.52534 2.55350 0.98236 1.95183 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S -0.11049 0.03634 0.05410 0.02397 0.33369 56 2S -0.46604 -0.31993 -0.06439 -0.04336 0.42375 57 8 C 1S -0.00986 -0.00632 -0.00526 0.00929 0.00970 58 2S -0.33726 0.07433 -0.27455 0.41429 0.18882 59 2PX 0.08230 -0.25244 0.21752 0.02885 -0.23383 60 2PY -0.10425 -0.04806 -0.12709 -0.17453 0.05811 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S 0.84009 -0.27003 1.48198 -1.46082 -0.65516 63 3PX -0.99242 1.29637 -0.97915 -0.27904 0.70521 64 3PY 0.28130 -0.17307 0.85552 1.12894 -0.72193 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S 0.01151 -0.00764 0.00579 -0.01707 0.01239 67 2S 0.51768 -0.37122 0.12048 -0.97727 0.33202 68 2PX -0.30829 0.30518 -0.06975 -0.50397 -0.33063 69 2PY -0.08501 0.09743 -0.01711 0.09417 -0.00940 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S -1.10502 0.97748 -0.88089 1.87391 -1.18193 72 3PX 2.20713 -1.72768 0.42789 1.98589 1.62088 73 3PY 0.09667 -0.13456 0.25564 -0.00631 0.08107 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S 0.00617 0.05541 -0.17157 0.03021 -0.09787 76 2S 0.15163 -0.04280 -0.20935 0.34777 -0.12613 77 11 H 1S -0.03981 0.11706 -0.14011 0.08837 -0.06436 78 2S -0.04435 -0.17954 -0.20760 0.20688 -0.05479 79 12 C 1S -0.00513 -0.00147 0.00972 -0.01657 -0.01641 80 2S -0.18783 -0.15474 0.24349 -0.53276 -0.42075 81 2PX -0.15503 0.34813 -0.10575 0.01949 -0.15966 82 2PY 0.41486 -0.29965 0.20030 0.07476 0.21504 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S 0.74409 0.74107 -1.06604 1.44191 1.45892 85 3PX 1.10653 -1.26105 0.74683 0.17782 0.72152 86 3PY -2.14588 1.99193 -1.20540 -0.64133 -1.22493 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S -0.00941 0.01104 -0.00327 0.00537 -0.01440 89 2S -0.74986 -0.09810 -0.08100 0.21989 -0.50386 90 2PX 0.17393 -0.14394 0.22027 0.05204 -0.09522 91 2PY 0.00457 -0.58362 0.23631 -0.05694 -0.01093 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 1.59179 -0.44017 0.43712 0.19275 1.53318 94 3PX -1.14353 0.74163 -0.90955 0.12207 -0.14656 95 3PY -0.89114 2.33563 -1.53979 -0.06628 0.17611 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.05994 -0.07146 0.16540 -0.03253 0.10375 98 2S 0.20333 -0.20146 0.13778 -0.34719 0.21737 99 15 H 1S -0.04625 0.03384 0.16988 -0.10282 -0.16066 100 2S -0.12311 -0.21725 0.04979 -0.20597 -0.06788 101 16 H 1S -0.13876 0.04327 0.00140 0.00569 -0.24189 102 2S -0.48698 -0.36753 -0.06326 0.06013 -0.16585 103 17 C 1S 0.00859 0.00116 0.00080 0.00073 0.00657 104 2S 0.50654 0.83034 -0.27411 -0.04894 0.54391 105 2PX -0.17507 -0.36413 -0.02406 -0.02284 0.12331 106 2PY 0.02357 0.14864 -0.02034 -0.03765 0.19402 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -1.17982 -1.49922 -0.05184 -0.10824 -1.16739 109 3PX 0.58973 0.70079 0.17719 0.15210 -0.54231 110 3PY -0.10196 -0.67208 0.98826 0.45133 -1.39897 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00797 0.00100 0.00509 -0.00291 -0.01869 113 2S 0.51249 0.43475 0.75043 -0.00038 -0.77965 114 2PX 0.20549 0.29456 0.17274 -0.02858 0.19584 115 2PY 0.01829 0.10185 0.07346 0.03990 -0.08890 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S -1.06531 -1.16413 -0.98246 0.23954 1.52180 118 3PX -0.68266 -0.74966 -0.22460 0.22357 -0.54200 119 3PY -0.16586 0.17752 -1.01411 -0.46466 1.19934 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.10424 -0.09936 0.28141 0.05577 -0.38195 122 2S 0.48683 0.50746 0.60544 0.08039 -0.45274 123 20 H 1S 0.08709 0.08800 -0.26218 -0.06890 0.34491 124 2S 0.46445 0.86149 -0.21700 -0.10299 0.46093 106 107 108 109 110 V V V V V Eigenvalues -- 1.42654 1.48453 1.48546 1.49861 1.52466 1 1 C 1S -0.00069 0.00708 0.00910 -0.00406 -0.00757 2 2S 0.24555 0.38606 0.37955 -0.05205 0.02231 3 2PX -0.28225 -0.13686 -0.03439 -0.07794 0.12966 4 2PY 0.10139 0.00251 -0.19833 -0.21452 0.11007 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.64684 -0.89313 0.46581 0.27416 0.55057 7 3PX 0.70952 0.40836 -0.61362 1.01526 -1.56669 8 3PY -0.73655 0.41146 0.52699 0.34904 0.16309 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S -0.01166 -0.01838 0.02079 0.02408 -0.01884 11 2S -0.17997 -0.38241 0.70938 0.59109 -0.62991 12 2PX -0.36342 -0.10421 -0.04899 -0.02477 0.23439 13 2PY -0.06594 0.09198 -0.11736 -0.14988 0.29820 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S 0.72968 1.02804 -1.72719 -0.88371 -0.06633 16 3PX 1.15014 -0.08035 -0.48499 0.76904 -1.55663 17 3PY 0.49698 -1.06924 0.95485 -0.25431 -0.47309 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S -0.01495 -0.01424 -0.01843 0.02388 -0.00262 20 2S -0.72976 -0.57665 -0.72876 0.61722 -0.08161 21 2PX 0.02722 -0.03490 0.04447 0.03067 0.18341 22 2PY -0.10856 -0.07347 -0.06598 -0.14610 0.00390 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 1.51994 0.07072 -0.04426 -1.04788 -0.06647 25 3PX 0.16021 -1.00099 0.79378 0.03124 -0.50806 26 3PY 0.88542 0.16705 0.14578 0.97503 0.11598 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S -0.02971 -0.00667 0.00120 -0.01746 0.00364 29 2S -0.85205 -0.32332 -0.14935 -0.79398 0.09148 30 2PX -0.01051 -0.00325 0.03120 0.05377 0.25580 31 2PY 0.13202 -0.19877 -0.29300 -0.41296 -0.01834 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 2.26716 -0.21469 -1.06352 0.87785 -0.22135 34 3PX 0.07090 1.05923 -0.84228 -0.26372 -1.10179 35 3PY -0.26797 1.07323 1.57253 1.44960 0.26151 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S -0.00105 -0.00531 0.01733 -0.00200 0.00673 38 2S -0.06770 -0.25208 0.61093 -0.18626 0.50777 39 2PX -0.27968 0.08591 0.04543 0.04266 0.25082 40 2PY 0.00786 0.16173 -0.16638 -0.21058 0.30566 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.19495 0.48456 -0.70634 -0.22091 -0.01925 43 3PX 1.21031 -0.31009 -1.58388 -0.87299 -1.20163 44 3PY 0.07870 -1.07300 0.83310 0.50063 -0.38509 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.02241 0.00810 -0.03976 -0.00249 -0.02406 47 2S 0.74007 0.49359 -0.88450 -0.02618 -0.52605 48 2PX -0.15898 -0.25899 -0.03344 0.07530 -0.04587 49 2PY -0.02389 0.07289 0.06943 0.08176 0.06562 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -2.07836 0.23136 2.56871 0.41054 1.84909 52 3PX 0.24890 0.40860 0.45499 -0.62737 0.79302 53 3PY 0.21294 0.04339 -0.95890 -0.72773 -0.37924 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.04961 -0.08269 0.03750 -0.37337 0.34185 56 2S -0.09502 -0.08391 0.05554 -0.36341 0.45541 57 8 C 1S -0.02096 0.02334 -0.01720 0.02352 0.01819 58 2S -0.31199 0.77448 -0.27705 0.59458 0.61545 59 2PX 0.27549 0.04920 0.04273 0.07978 0.25059 60 2PY -0.01845 -0.11490 0.08535 -0.15351 -0.23542 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S 0.85585 -1.90284 0.61399 -0.70289 -0.16609 63 3PX -1.12800 0.32705 0.52344 -0.93388 -1.47998 64 3PY -0.42708 1.05570 -0.77022 -0.43116 0.31403 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S 0.00519 0.02012 -0.00283 -0.00365 -0.00682 67 2S 0.13941 0.66978 -0.03239 -0.29253 -0.42921 68 2PX 0.01653 0.04567 -0.12726 0.00795 0.23492 69 2PY 0.10765 -0.21060 0.11510 -0.23864 -0.25741 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S -0.88812 -0.77069 0.52281 -0.11896 0.11816 72 3PX 0.03066 1.00112 0.89154 0.56687 -0.82804 73 3PY -0.23546 1.29571 -0.68316 0.47946 0.16570 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S 0.00264 -0.30576 0.32773 0.21313 -0.06514 76 2S -0.06657 -0.48086 0.52633 0.24394 -0.01921 77 11 H 1S 0.20219 -0.12115 -0.53705 0.02779 -0.49852 78 2S 0.06736 -0.11983 -0.48998 0.08779 -0.39524 79 12 C 1S 0.02548 -0.03757 -0.01056 0.00604 0.02259 80 2S 0.88585 -0.87534 0.07487 0.15684 0.44348 81 2PX 0.08806 0.01038 0.27948 -0.06378 -0.04173 82 2PY 0.27022 0.04529 0.08190 0.08776 -0.03696 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S -1.71608 2.08720 1.35525 -0.06040 -1.42789 85 3PX 0.50161 -0.51397 -0.75783 0.66825 0.66656 86 3PY -1.09492 -0.82748 -0.12868 -0.58866 0.27232 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S -0.01177 0.00542 0.01565 -0.00296 0.00779 89 2S -0.21726 0.32951 0.59599 0.00896 0.03919 90 2PX 0.29530 0.05171 0.09089 0.14656 0.14807 91 2PY 0.14457 -0.19864 -0.08019 -0.19223 -0.08269 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.62001 0.47761 -1.00686 0.11668 -0.48464 94 3PX -1.44448 0.63573 0.04365 -1.28842 -1.37795 95 3PY -0.96472 0.50217 0.72822 0.22965 -0.22615 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.04242 0.42946 -0.21260 0.18025 0.01507 98 2S -0.04276 0.68136 -0.29999 0.18455 -0.02844 99 15 H 1S 0.19578 -0.50416 -0.36785 0.09347 0.40507 100 2S 0.08255 -0.48363 -0.33806 0.12802 0.31844 101 16 H 1S -0.24575 0.06883 0.00206 -0.41097 -0.28509 102 2S -0.39335 0.05710 0.03544 -0.42392 -0.40542 103 17 C 1S 0.01758 0.00388 0.00268 -0.02136 0.01056 104 2S 0.52644 0.13270 0.08370 -0.51962 0.37147 105 2PX 0.15223 -0.00121 0.05505 -0.23105 0.03556 106 2PY -0.02031 -0.08493 0.02955 0.10270 -0.08695 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.84418 -0.27753 0.30605 0.61589 -0.33325 109 3PX -0.18880 -0.19361 -0.23000 0.62420 0.31227 110 3PY -0.52905 0.75602 -0.24325 -0.74763 0.09966 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00395 0.00097 0.00850 -0.02023 -0.00967 113 2S -0.14186 0.05427 0.25855 -0.48686 -0.32581 114 2PX -0.00053 -0.06123 -0.02648 0.23109 -0.00189 115 2PY -0.16121 0.04645 -0.07109 0.11742 0.06282 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.40531 0.36126 -0.44186 0.47993 0.41891 118 3PX -0.22554 0.18629 0.22069 -0.57879 0.45731 119 3PY 0.85563 -0.50566 0.69582 -0.74972 0.00135 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S -0.19787 0.05373 -0.22733 0.26411 -0.12754 122 2S -0.29178 0.07395 -0.16480 0.23821 -0.15907 123 20 H 1S 0.22207 -0.24080 -0.03632 0.25852 0.06760 124 2S 0.20041 -0.20285 -0.00527 0.22796 0.10119 111 112 113 114 115 V V V V V Eigenvalues -- 1.60499 1.61543 1.66590 1.68945 1.70719 1 1 C 1S 0.02516 0.01085 -0.01391 0.01561 0.03968 2 2S 0.75478 0.27386 -0.29792 0.38665 0.69468 3 2PX -0.23752 -0.12024 -0.00276 0.01798 -0.09009 4 2PY -0.18121 0.03270 -0.02843 0.01744 -0.09443 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.72914 -0.38789 1.33503 -1.31265 -3.49810 7 3PX 0.55174 0.33801 -0.34279 -0.42639 1.69542 8 3PY 0.21719 -1.02189 0.74048 -1.40430 0.08820 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S -0.00135 -0.01800 0.01891 -0.02479 -0.01452 11 2S -0.21067 -0.27637 0.60717 -0.81865 -0.33831 12 2PX -0.10970 0.01839 -0.02506 -0.29525 -0.23973 13 2PY -0.09354 -0.43987 0.37293 -0.18959 0.02381 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S -0.48089 0.71252 -1.58205 1.97295 1.43582 16 3PX 0.62658 0.63495 -0.78194 1.30640 2.51791 17 3PY 0.50531 1.94872 -0.52247 0.84098 -1.04252 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S -0.00433 -0.00866 0.00319 0.01811 -0.00130 20 2S -0.09820 0.05356 0.08494 0.61271 -0.24800 21 2PX -0.55807 0.01363 -0.49181 0.07903 0.00931 22 2PY -0.05649 -0.68462 0.06730 0.25805 0.15519 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.03617 1.27120 0.14835 1.59927 -0.37104 25 3PX 2.02298 -0.14575 0.87024 -0.52925 -0.40550 26 3PY 0.19536 2.53325 -0.26084 -1.09170 2.36204 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S -0.00388 0.00366 -0.00151 -0.01165 0.04839 29 2S -0.08958 0.02063 -0.05284 -0.44254 1.12160 30 2PX -0.53994 0.00402 -0.22159 -0.03036 -0.02341 31 2PY -0.04984 -0.19046 0.00520 0.17143 -0.52862 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.18935 0.10958 -0.09777 -0.27304 -2.43322 34 3PX 0.43374 0.01352 1.34008 0.15859 0.16017 35 3PY 0.19259 1.09154 -0.11777 -1.54661 4.46358 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S 0.01347 -0.02408 0.02159 0.00605 -0.03925 38 2S 0.22510 -0.52676 0.39312 0.08588 -0.61334 39 2PX -0.00214 0.05075 0.08037 0.07411 -0.09494 40 2PY -0.09478 -0.20198 0.17106 -0.02174 -0.07474 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.73551 0.65326 -1.23559 -0.26614 2.52241 43 3PX -0.51352 -0.51508 0.01107 0.30574 -1.55127 44 3PY 0.62721 0.63199 -1.06514 1.10621 -1.06664 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S -0.00180 -0.00903 0.00966 0.00248 -0.00134 47 2S 0.11810 -0.30564 0.30996 -0.06893 0.15069 48 2PX -0.23121 0.16925 -0.18893 -0.05253 -0.08422 49 2PY 0.16358 -0.09484 0.07419 0.01726 -0.02635 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.59631 -0.28607 0.46274 -0.82079 1.01322 52 3PX 0.91459 -0.64969 0.38283 1.11172 -0.61084 53 3PY -0.94208 -0.21354 -0.19397 -0.56394 0.25362 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S -0.09203 0.15762 -0.16484 0.47403 -0.08789 56 2S -0.12235 0.09567 -0.19898 0.51913 -0.17881 57 8 C 1S 0.00760 -0.01906 -0.02237 -0.01263 -0.01042 58 2S 0.36443 -0.30385 -0.76624 -0.53153 -0.24912 59 2PX -0.11750 0.03961 0.11282 0.40632 0.28302 60 2PY 0.06058 -0.48950 -0.37910 -0.05112 0.06841 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S 0.10995 0.69319 1.87721 1.06495 0.84296 63 3PX 0.82410 -1.00085 -1.22097 -1.78718 -2.72031 64 3PY -0.35500 2.03618 0.55158 0.97503 -0.84473 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S -0.00946 -0.02343 -0.01654 0.01046 -0.03920 67 2S -0.15638 -0.54836 -0.31732 0.20489 -0.54793 68 2PX 0.00349 -0.01880 0.09084 -0.07505 0.08629 69 2PY 0.09061 -0.23059 -0.14743 0.06456 -0.02066 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.47560 0.75105 1.14426 -0.30026 2.76839 72 3PX -0.28856 0.44828 -0.12375 -0.36363 1.79693 73 3PY -0.72574 0.76988 1.15982 0.62386 -0.92982 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S 0.26907 0.14231 -0.19805 0.36332 -0.54046 76 2S 0.31163 0.18532 -0.24139 0.34687 -0.49725 77 11 H 1S -0.42593 0.16921 -0.15374 -0.30405 0.10318 78 2S -0.51219 0.19454 -0.18082 -0.40487 0.14516 79 12 C 1S -0.00053 -0.00837 -0.00661 0.00638 -0.00233 80 2S -0.13477 -0.35325 -0.30409 0.01114 0.07946 81 2PX -0.22762 -0.18193 -0.15327 0.09373 0.06078 82 2PY -0.16774 -0.11009 -0.07097 0.00649 -0.02036 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S -0.40866 -0.30080 -0.51462 -0.84148 0.96422 85 3PX 0.98525 0.61591 0.03353 -1.05803 0.60853 86 3PY 0.84009 -0.16103 0.08589 -0.57232 0.18067 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S -0.03009 0.01386 0.02014 0.01607 0.04048 89 2S -0.79061 0.32821 0.38173 0.23452 0.63451 90 2PX -0.21077 0.11684 -0.03590 -0.07539 0.06309 91 2PY 0.16996 0.03462 0.02005 0.03765 -0.06706 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 1.09324 -0.59227 -1.67007 -1.11342 -3.21746 94 3PX 0.51499 -0.26183 -0.11468 0.64924 -1.49922 95 3PY -0.11025 -1.12066 -0.99348 -1.45916 -0.23343 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S -0.25763 0.16068 0.23906 0.23030 -0.55890 98 2S -0.30506 0.21475 0.27194 0.20043 -0.50287 99 15 H 1S 0.41539 0.15402 0.04977 -0.27631 0.09279 100 2S 0.52170 0.17681 0.05033 -0.39529 0.13359 101 16 H 1S 0.02390 0.20497 0.28785 0.50970 -0.02105 102 2S 0.05972 0.13432 0.33147 0.52408 -0.11205 103 17 C 1S -0.00288 0.05216 0.00224 0.01004 -0.00225 104 2S 0.06294 0.73852 -0.14906 -0.06606 -0.07226 105 2PX 0.04375 0.16516 0.02923 -0.09808 -0.14176 106 2PY -0.06703 -0.02703 0.24637 0.05489 -0.07250 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.23372 -1.89795 0.11284 -1.07824 0.05374 109 3PX -0.70351 0.06505 1.41323 0.81970 0.68320 110 3PY 0.36068 0.95386 -1.19707 -0.06473 -0.46530 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00481 0.04948 -0.00594 0.00150 -0.00803 113 2S -0.00578 0.67832 0.01619 -0.30562 -0.19906 114 2PX 0.01409 -0.15525 0.11007 0.09235 0.15757 115 2PY 0.06100 -0.03895 -0.20108 0.18057 -0.02329 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.23520 -1.82830 -0.21219 -0.61129 0.38840 118 3PX -0.54565 0.05211 0.99187 -1.08387 -0.72666 119 3PY -0.28098 1.03187 1.00877 -0.66970 -0.74045 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.14958 -0.08472 -0.44943 0.48056 0.30626 122 2S 0.15200 -0.12937 -0.46152 0.42123 0.28389 123 20 H 1S -0.21944 -0.01666 0.60556 0.33584 0.27361 124 2S -0.20587 -0.06476 0.60502 0.26537 0.23828 116 117 118 119 120 V V V V V Eigenvalues -- 1.73010 1.86842 1.90603 1.91948 1.93729 1 1 C 1S 0.03198 0.02167 -0.03296 0.01108 0.05163 2 2S 0.31585 0.32999 -0.53245 0.16454 0.68477 3 2PX 0.03218 0.05707 0.03803 -0.18466 -0.20059 4 2PY 0.14529 -0.21973 0.16737 0.11045 0.04821 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -2.56997 -2.41254 2.53220 0.43073 -3.54203 7 3PX 0.28623 1.51053 -1.94493 0.19177 2.03634 8 3PY -2.61042 0.57564 -0.60180 0.24277 0.58777 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.02439 -0.02349 0.04188 0.03958 0.02656 11 2S 0.07210 -0.33969 0.57413 0.25976 0.28665 12 2PX -0.70192 -0.04964 0.01295 0.25809 -0.07199 13 2PY -0.02253 0.49203 -0.48649 -0.16296 -0.02488 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S -1.28503 0.04047 -2.09642 -4.11606 -1.13739 16 3PX 4.98878 2.47991 -1.39571 0.21188 2.41133 17 3PY 2.25519 -3.15400 2.32748 2.36221 0.53263 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S 0.00199 0.01251 -0.00486 0.02082 -0.08568 20 2S 0.06689 0.24566 -0.08345 0.31066 -1.19019 21 2PX -0.33467 -0.00525 0.13210 -0.64900 -0.20382 22 2PY 0.01518 -0.45874 0.07313 -0.07702 0.15333 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.20957 -0.61260 0.50741 -2.09440 8.33607 25 3PX 5.23989 -0.09880 -0.99452 6.36201 2.16171 26 3PY 0.23137 4.46577 -0.93489 0.88014 -1.83323 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S 0.00279 0.01911 0.00121 -0.00626 0.02146 29 2S 0.03616 0.42321 0.01395 -0.11944 0.40596 30 2PX 0.22615 -0.07844 -0.70854 0.33561 0.15121 31 2PY -0.01185 0.45691 -0.00056 -0.15709 0.56750 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S -0.27218 0.66027 -0.28057 0.26908 -0.57435 34 3PX -2.80749 0.43945 6.60830 -2.47888 -1.28982 35 3PY 0.05687 0.20755 -0.47204 1.59521 -5.84662 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S 0.00005 -0.02167 0.05204 0.01557 0.04455 38 2S 0.16899 -0.46938 0.56371 0.41896 0.53681 39 2PX -0.05119 0.11312 0.24166 -0.16791 -0.19331 40 2PY 0.18716 -0.18802 0.07648 0.19923 0.08393 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 1.44408 0.60232 -4.61112 0.21001 -3.03373 43 3PX -0.67034 -0.29404 1.23469 -0.96195 1.54999 44 3PY -0.00945 1.42539 -2.56563 -1.57619 -0.09848 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.01000 0.01014 0.00109 -0.02151 -0.04848 47 2S -0.02086 0.22979 0.00483 -0.34028 -0.91077 48 2PX -0.02694 -0.02124 -0.15900 0.05603 0.30543 49 2PY -0.03766 0.22104 -0.25600 -0.09204 0.00124 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.92987 -0.14757 0.41836 1.67620 2.13774 52 3PX 0.31208 0.63222 -0.01535 -1.38462 -2.31855 53 3PY -0.63969 -0.51870 0.24037 0.31765 1.28376 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.57923 -0.20510 0.27065 -0.15543 -0.22860 56 2S 0.52273 -0.34145 0.44241 -0.13872 -0.39016 57 8 C 1S -0.03454 -0.02763 -0.03802 -0.04210 0.00598 58 2S -0.32101 -0.41207 -0.50557 -0.35039 0.20337 59 2PX -0.58913 0.02808 -0.03247 0.20566 0.19092 60 2PY -0.05374 0.56199 0.39934 0.18608 0.00337 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S 2.10000 0.16579 2.20436 3.81665 0.87219 63 3PX 4.25555 -2.34678 -0.63719 1.25725 -1.61748 64 3PY -1.77523 -3.53341 -1.74465 -2.20419 -0.63237 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S -0.00554 -0.02854 -0.03885 -0.04012 0.04177 67 2S -0.25290 -0.55862 -0.43327 -0.63649 0.31761 68 2PX -0.04792 -0.05832 0.29840 -0.22557 0.03604 69 2PY -0.20518 -0.20871 -0.03887 -0.22101 -0.03339 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S -1.04867 1.21170 3.86733 1.50075 -3.63478 72 3PX -0.46691 0.25254 0.60724 -0.04561 -2.03940 73 3PY 0.10280 1.76620 2.47378 1.39938 0.08062 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S -0.13120 0.34078 -0.29980 -0.42514 0.20296 76 2S -0.10830 0.42888 -0.53082 -0.44404 0.14752 77 11 H 1S -0.05734 -0.21986 -0.01229 0.22342 0.48538 78 2S -0.19440 -0.26118 -0.02990 0.33669 0.58396 79 12 C 1S -0.00710 0.01195 -0.00496 0.04358 -0.02863 80 2S 0.03519 0.21888 -0.15789 0.75865 -0.58178 81 2PX -0.01991 -0.02759 -0.23061 0.19799 -0.20384 82 2PY 0.03889 0.25040 0.22014 0.09316 -0.00781 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S 0.71771 -0.22995 -0.12428 -2.49432 1.08621 85 3PX 0.11661 -0.56570 0.32850 -2.24981 1.19371 86 3PY 0.46101 -0.51022 0.09643 -1.10209 1.05804 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S -0.02483 0.02762 0.03638 -0.03333 0.03319 89 2S -0.14884 0.37380 0.57058 -0.51686 0.41271 90 2PX 0.06514 -0.05704 0.08763 -0.27895 0.06240 91 2PY -0.12668 -0.23960 -0.12940 -0.13216 0.00771 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 1.69965 -2.50093 -2.22354 1.38537 -2.76442 94 3PX 0.00930 -1.66824 -1.86680 1.23556 -1.33065 95 3PY 2.03929 0.53140 0.63210 -0.54433 0.26885 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.13137 0.37533 0.31526 0.24929 0.34033 98 2S 0.11716 0.48792 0.51999 0.30050 0.25106 99 15 H 1S 0.00920 -0.19534 0.10736 -0.43341 0.29642 100 2S 0.12285 -0.23576 0.13741 -0.57543 0.32147 101 16 H 1S -0.45881 -0.22588 -0.29138 0.26177 -0.07589 102 2S -0.39783 -0.37312 -0.45049 0.33715 -0.20086 103 17 C 1S -0.03546 -0.02263 0.01615 0.01801 -0.01028 104 2S -0.70309 -0.01110 0.37396 0.41135 -0.13203 105 2PX -0.14526 -0.10639 0.00617 0.05663 -0.13219 106 2PY 0.16364 -0.27327 -0.17787 -0.14671 -0.06123 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.95979 1.79904 -0.50498 -0.92833 -0.09154 109 3PX -0.68492 -0.16037 -0.77582 -1.43721 0.42186 110 3PY -0.66757 -0.68473 0.52517 0.67880 -0.49472 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.03914 -0.02326 -0.01345 -0.01094 -0.01683 113 2S 0.67090 -0.04454 -0.39045 -0.29986 -0.28748 114 2PX -0.12877 0.12131 -0.02265 -0.01935 0.14251 115 2PY -0.14627 -0.24333 0.22972 0.15902 0.00712 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S -1.22686 1.79795 0.16309 0.85078 0.43683 118 3PX -0.99120 0.09073 -0.79910 -1.02948 -1.03963 119 3PY 0.54127 -0.71391 -0.45821 -0.41314 -0.81413 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.21755 -0.03579 0.21712 0.15717 0.32980 122 2S 0.15957 0.03260 0.25483 0.21542 0.36792 123 20 H 1S -0.10113 -0.06198 -0.19245 -0.30406 0.21824 124 2S -0.06765 0.00108 -0.24847 -0.36829 0.22063 121 122 123 124 V V V V Eigenvalues -- 1.98617 2.05269 2.36623 2.44233 1 1 C 1S 0.00001 0.01986 0.09414 -0.10032 2 2S -0.35600 0.08997 0.85386 -0.92598 3 2PX 0.27856 0.23251 0.07201 0.00442 4 2PY 0.04476 -0.16960 -0.10864 0.06147 5 2PZ 0.00000 0.00000 0.00000 0.00000 6 3S -3.46789 -3.89387 -8.68601 7.97818 7 3PX 0.79343 1.85667 4.25481 -4.23238 8 3PY -2.11052 0.99042 2.73190 -2.75481 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.05033 0.05917 -0.08511 0.10721 11 2S 0.67853 0.64322 -0.53891 0.97762 12 2PX -0.29987 -0.40259 -0.27639 -0.02929 13 2PY 0.15035 0.30025 0.10845 -0.23314 14 2PZ 0.00000 0.00000 0.00000 0.00000 15 3S -6.10517 -1.86175 11.03660 -7.17630 16 3PX 8.23102 4.41107 1.04613 -1.32955 17 3PY -1.24574 -5.52803 -6.89334 5.27054 18 3PZ 0.00000 0.00000 0.00000 0.00000 19 3 C 1S -0.05491 0.00246 -0.01852 -0.15004 20 2S -0.51293 0.02102 -0.18551 -1.40044 21 2PX 0.05606 0.17141 0.50169 -0.06281 22 2PY -0.77872 0.01546 0.03255 0.14693 23 2PZ 0.00000 0.00000 0.00000 0.00000 24 3S 4.57986 -0.25292 1.54962 13.34878 25 3PX -0.67106 -1.40800 -12.78352 1.89796 26 3PY 14.74414 -0.29744 -1.00033 -5.18786 27 3PZ 0.00000 0.00000 0.00000 0.00000 28 4 C 1S -0.08594 0.00166 0.01891 0.15983 29 2S -0.69701 0.01314 0.17383 1.37544 30 2PX -0.01470 0.19295 -0.48223 0.04840 31 2PY -0.09985 0.01070 0.01100 0.15303 32 2PZ 0.00000 0.00000 0.00000 0.00000 33 3S 10.03429 -0.18192 -1.36396 -12.74615 34 3PX 0.02502 -1.22322 12.79509 -1.54908 35 3PY 6.95314 -0.14276 -0.31531 -5.61199 36 3PZ 0.00000 0.00000 0.00000 0.00000 37 5 C 1S 0.00813 -0.00475 0.09478 -0.09789 38 2S 0.25868 -0.03993 0.69217 -1.00382 39 2PX 0.07690 -0.02137 0.26658 0.04738 40 2PY 0.05761 0.02981 -0.04732 -0.09368 41 2PZ 0.00000 0.00000 0.00000 0.00000 42 3S -0.92435 0.65065 -10.57267 6.39435 43 3PX -1.24493 -0.37285 1.53341 0.18614 44 3PY -1.85688 0.33166 -5.26412 4.86960 45 3PZ 0.00000 0.00000 0.00000 0.00000 46 6 C 1S -0.01192 0.00042 -0.09002 0.09664 47 2S -0.14591 0.07557 -0.85616 0.87983 48 2PX -0.02244 0.00077 0.03727 -0.04885 49 2PY -0.14103 0.18910 -0.03926 0.01478 50 2PZ 0.00000 0.00000 0.00000 0.00000 51 3S 0.90308 0.94710 7.41079 -7.53317 52 3PX -0.91521 0.04380 -3.98703 4.18249 53 3PY -0.53699 0.06725 2.06550 -1.86794 54 3PZ 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.40256 -0.25435 -0.35148 0.41801 56 2S 0.35178 -0.37257 -0.92651 1.00488 57 8 C 1S 0.04989 -0.06433 0.10730 0.08167 58 2S 0.60984 -0.66587 0.75336 0.79755 59 2PX 0.24669 -0.42263 -0.25623 0.10773 60 2PY 0.18807 -0.31794 -0.18103 -0.18906 61 2PZ 0.00000 0.00000 0.00000 0.00000 62 3S -6.47063 2.36630 -11.75199 -3.70044 63 3PX -7.68399 4.40506 0.73205 0.73215 64 3PY -1.43525 5.57377 7.73250 3.12222 65 3PZ 0.00000 0.00000 0.00000 0.00000 66 9 C 1S 0.00551 0.00335 -0.11366 -0.06954 67 2S 0.25094 0.02098 -0.89355 -0.77908 68 2PX -0.05757 -0.02481 0.25568 -0.09997 69 2PY 0.05881 -0.03698 0.03472 -0.11051 70 2PZ 0.00000 0.00000 0.00000 0.00000 71 3S -0.53900 -0.57477 11.18702 3.09657 72 3PX 1.38043 -0.37339 0.94478 -0.75884 73 3PY -1.61970 -0.25471 6.15599 3.11137 74 3PZ 0.00000 0.00000 0.00000 0.00000 75 10 H 1S -0.28458 0.03676 -0.34629 0.45501 76 2S -0.40323 0.07457 -0.97375 1.01785 77 11 H 1S 0.05057 -0.10190 0.33186 -0.34958 78 2S 0.11596 -0.11072 0.79489 -0.87924 79 12 C 1S -0.01518 0.00037 0.11077 0.06967 80 2S -0.17253 -0.05624 1.02534 0.62357 81 2PX 0.01847 0.01129 0.04419 0.04141 82 2PY -0.13182 -0.17839 0.04435 0.00722 83 2PZ 0.00000 0.00000 0.00000 0.00000 84 3S 0.84179 -0.96325 -8.45746 -4.96738 85 3PX 0.96946 -0.04465 -4.49209 -2.76848 86 3PY -0.40733 -0.06537 -2.65734 -1.41641 87 3PZ 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00496 -0.02499 -0.11642 -0.07183 89 2S -0.28118 -0.10970 -1.04410 -0.66617 90 2PX -0.25529 0.22698 0.05872 -0.03083 91 2PY 0.03165 0.18089 0.12442 0.02835 92 2PZ 0.00000 0.00000 0.00000 0.00000 93 3S -3.04358 3.79938 9.57633 5.01367 94 3PX -0.65952 1.88048 5.06257 2.91621 95 3PY -1.93657 -0.71744 -2.92414 -1.70927 96 3PZ 0.00000 0.00000 0.00000 0.00000 97 14 H 1S -0.28089 -0.02237 0.45100 0.33869 98 2S -0.38013 -0.04860 1.16803 0.69806 99 15 H 1S 0.06596 0.08152 -0.40241 -0.25150 100 2S 0.13956 0.09152 -0.95518 -0.62343 101 16 H 1S 0.36377 0.22180 0.44681 0.31059 102 2S 0.30495 0.34933 1.11164 0.70423 103 17 C 1S -0.01797 0.13169 0.00343 -0.00344 104 2S -0.10019 1.36790 -0.17231 -0.13523 105 2PX -0.31467 0.00161 0.02111 0.00085 106 2PY -0.31033 -0.04094 0.19374 0.10430 107 2PZ 0.00000 0.00000 0.00000 0.00000 108 3S 1.47417 -9.25045 -1.77878 -0.80092 109 3PX 0.86766 -3.12044 0.67723 0.29569 110 3PY -1.21235 4.76694 0.73742 0.06838 111 3PZ 0.00000 0.00000 0.00000 0.00000 112 18 C 1S -0.02151 -0.13221 -0.00406 -0.00154 113 2S -0.13364 -1.36564 0.13383 -0.16712 114 2PX 0.31467 -0.00911 0.03362 -0.01719 115 2PY -0.29433 0.04350 -0.16285 0.15121 116 2PZ 0.00000 0.00000 0.00000 0.00000 117 3S 1.78182 9.28002 1.54113 -1.36435 118 3PX -0.92786 -2.80360 0.59567 -0.44418 119 3PY -1.43491 -4.89861 -0.69375 0.30153 120 3PZ 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.25968 0.49467 -0.07926 0.11542 122 2S 0.39294 1.03671 -0.03152 0.09223 123 20 H 1S 0.23102 -0.51208 0.11522 0.09388 124 2S 0.34777 -1.05494 0.07080 0.09348 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05186 2 2S -0.01652 0.24110 3 2PX 0.00231 -0.01086 0.38429 4 2PY -0.00129 0.00114 -0.00781 0.37144 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.25283 6 3S -0.25339 0.22086 0.00654 -0.02670 0.00000 7 3PX 0.01125 0.03131 0.19969 0.05137 0.00000 8 3PY 0.01130 0.01096 0.04096 0.18091 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.22823 10 2 C 1S 0.01780 -0.03919 0.07392 -0.03571 0.00000 11 2S -0.04076 0.05369 -0.12576 0.05940 0.00000 12 2PX -0.07465 0.12841 -0.24907 0.12257 0.00000 13 2PY 0.02728 -0.04867 0.09722 -0.02409 0.00000 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.19900 15 3S 0.03877 0.04260 -0.11136 0.09523 0.00000 16 3PX -0.00887 0.04750 -0.09798 0.06500 0.00000 17 3PY -0.00520 -0.04218 0.01936 -0.07401 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.17250 19 3 C 1S -0.00355 0.00688 -0.01319 0.00075 0.00000 20 2S 0.00679 -0.01174 0.02558 -0.00053 0.00000 21 2PX 0.01376 -0.02772 0.04825 -0.00385 0.00000 22 2PY 0.00444 -0.00682 0.01366 0.00182 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00143 24 3S -0.00167 -0.02983 0.03535 -0.00208 0.00000 25 3PX 0.00613 -0.03687 0.03608 -0.04013 0.00000 26 3PY -0.01499 0.01569 0.02497 0.03534 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01328 28 4 C 1S -0.00244 0.00435 -0.00478 -0.00510 0.00000 29 2S 0.00436 -0.01019 0.00761 0.00815 0.00000 30 2PX 0.00599 -0.01051 0.00605 0.02238 0.00000 31 2PY 0.00305 -0.00632 0.02022 -0.00932 0.00000 32 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07505 33 3S 0.00024 0.00875 0.04045 0.04054 0.00000 34 3PX 0.00562 0.01728 -0.00102 0.02610 0.00000 35 3PY -0.00811 0.01346 0.01798 -0.00211 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 -0.07918 37 5 C 1S -0.00314 0.00604 -0.00314 -0.01228 0.00000 38 2S 0.00606 -0.00760 0.00758 0.02485 0.00000 39 2PX 0.00736 -0.01422 0.01074 0.02833 0.00000 40 2PY 0.01055 -0.02144 0.00624 0.03842 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00893 42 3S 0.00027 -0.03888 0.00256 0.02849 0.00000 43 3PX 0.00760 -0.00841 0.01631 0.02273 0.00000 44 3PY 0.00877 -0.03799 -0.01144 0.04084 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02484 46 6 C 1S 0.01510 -0.03407 -0.00626 0.07239 0.00000 47 2S -0.03377 0.04447 0.00936 -0.12318 0.00000 48 2PX 0.00507 -0.00974 0.00811 0.01936 0.00000 49 2PY -0.07211 0.12190 0.02911 -0.28121 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.12914 51 3S 0.02120 0.04659 0.03706 -0.13099 0.00000 52 3PX -0.00018 -0.03143 -0.03455 0.01349 0.00000 53 3PY -0.00318 0.04149 0.03381 -0.12882 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.10576 55 7 H 1S -0.06490 0.10402 0.20807 0.13893 0.00000 56 2S -0.00855 0.02508 0.13653 0.08361 0.00000 57 8 C 1S 0.00178 -0.00504 0.00817 -0.00284 0.00000 58 2S -0.00428 0.00806 -0.01514 0.00701 0.00000 59 2PX -0.00724 0.01387 -0.02728 0.01042 0.00000 60 2PY 0.00159 -0.00455 0.00817 -0.00117 0.00000 61 2PZ 0.00000 0.00000 0.00000 0.00000 -0.04171 62 3S -0.00358 0.00460 -0.04636 -0.01368 0.00000 63 3PX 0.00903 -0.00319 -0.01248 -0.01447 0.00000 64 3PY 0.00445 -0.00004 0.01179 0.01305 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04665 66 9 C 1S 0.00022 0.00014 0.00079 0.00009 0.00000 67 2S -0.00049 -0.00064 -0.00042 -0.00002 0.00000 68 2PX -0.00073 0.00051 -0.00124 -0.00249 0.00000 69 2PY -0.00100 0.00149 -0.00162 -0.00250 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01007 71 3S 0.00260 0.00954 -0.00225 0.00704 0.00000 72 3PX -0.00357 0.00671 -0.00103 -0.00036 0.00000 73 3PY 0.00164 0.00511 -0.00522 -0.00018 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00803 75 10 H 1S -0.00686 0.01355 0.00040 -0.02991 0.00000 76 2S -0.00513 0.00681 -0.00545 -0.03555 0.00000 77 11 H 1S 0.01104 -0.02081 -0.02011 0.03820 0.00000 78 2S 0.01275 -0.01456 -0.02025 0.05161 0.00000 79 12 C 1S -0.00015 0.00052 -0.00048 -0.00025 0.00000 80 2S 0.00057 -0.00056 0.00050 0.00074 0.00000 81 2PX 0.00046 -0.00064 0.00016 0.00140 0.00000 82 2PY 0.00052 -0.00120 0.00190 -0.00080 0.00000 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.04318 84 3S -0.00081 -0.00407 0.00497 -0.00606 0.00000 85 3PX -0.00288 0.00071 -0.00161 0.00172 0.00000 86 3PY 0.00223 -0.00455 0.00392 -0.00414 0.00000 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.05480 88 13 C 1S -0.00088 0.00146 -0.00338 0.00045 0.00000 89 2S 0.00127 -0.00268 0.00472 -0.00071 0.00000 90 2PX 0.00336 -0.00509 0.01091 -0.00335 0.00000 91 2PY 0.00073 -0.00125 0.00416 -0.00093 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.01659 93 3S 0.01029 -0.00774 0.02061 -0.00184 0.00000 94 3PX 0.00649 -0.00640 0.01684 -0.00262 0.00000 95 3PY 0.00498 -0.00673 0.00754 -0.01024 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.01957 97 14 H 1S 0.00065 -0.00100 0.00121 0.00017 0.00000 98 2S 0.00041 0.00099 0.00016 -0.00290 0.00000 99 15 H 1S -0.00028 0.00027 0.00015 -0.00098 0.00000 100 2S -0.00058 0.00015 0.00051 -0.00135 0.00000 101 16 H 1S -0.00159 0.00237 -0.00468 0.00216 0.00000 102 2S -0.00199 0.00377 -0.00668 0.00330 0.00000 103 17 C 1S 0.00183 -0.00426 0.00626 -0.00408 0.00000 104 2S -0.00431 0.00804 -0.01186 0.00725 0.00000 105 2PX -0.00641 0.01242 -0.01877 0.01514 0.00000 106 2PY 0.00226 -0.00257 0.00737 -0.00010 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 -0.05523 108 3S -0.00644 0.00987 -0.02394 0.01725 0.00000 109 3PX -0.00385 0.00837 -0.01348 0.02085 0.00000 110 3PY 0.00040 0.00112 0.00396 0.00465 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06244 112 18 C 1S -0.00285 0.00726 -0.00672 0.00961 0.00000 113 2S 0.00569 -0.01301 0.01277 -0.01727 0.00000 114 2PX 0.00833 -0.01845 0.01912 -0.02305 0.00000 115 2PY -0.00932 0.02005 -0.02951 0.02655 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00593 117 3S 0.00750 -0.00689 0.02515 -0.02770 0.00000 118 3PX 0.00718 -0.01282 0.01606 -0.00880 0.00000 119 3PY -0.00167 0.00086 -0.01936 0.01049 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00900 121 19 H 1S 0.00228 -0.00479 0.00435 -0.00697 0.00000 122 2S -0.00136 0.00173 0.00559 0.00142 0.00000 123 20 H 1S 0.00295 -0.00451 0.00897 -0.00583 0.00000 124 2S 0.00390 -0.00646 0.01204 -0.00838 0.00000 6 7 8 9 10 6 3S 0.26461 7 3PX 0.01191 0.13620 8 3PY -0.01278 0.05556 0.10470 9 3PZ 0.00000 0.00000 0.00000 0.20974 10 2 C 1S -0.00127 0.01329 0.00509 0.00000 2.05231 11 2S 0.06227 -0.05669 -0.00826 0.00000 -0.01739 12 2PX 0.12036 -0.11255 0.04498 0.00000 0.00039 13 2PY 0.02553 -0.01369 -0.02560 0.00000 0.00842 14 2PZ 0.00000 0.00000 0.00000 0.17778 0.00000 15 3S 0.03229 -0.04118 0.01516 0.00000 -0.24573 16 3PX 0.01974 -0.02724 0.02598 0.00000 0.01527 17 3PY 0.02384 -0.04985 -0.06125 0.00000 -0.01356 18 3PZ 0.00000 0.00000 0.00000 0.15749 0.00000 19 3 C 1S 0.00327 -0.00738 0.00178 0.00000 0.01639 20 2S -0.02473 0.02442 0.00757 0.00000 -0.03816 21 2PX -0.05412 0.05049 -0.01076 0.00000 -0.06330 22 2PY -0.02411 0.02269 0.00894 0.00000 -0.04397 23 2PZ 0.00000 0.00000 0.00000 -0.01328 0.00000 24 3S -0.04351 0.02532 0.00688 0.00000 0.03963 25 3PX -0.02928 0.01429 -0.03615 0.00000 -0.02395 26 3PY -0.01452 0.04563 0.02340 0.00000 0.00751 27 3PZ 0.00000 0.00000 0.00000 -0.02310 0.00000 28 4 C 1S 0.00026 0.00293 -0.00564 0.00000 -0.00336 29 2S 0.01144 -0.01298 0.00324 0.00000 0.00648 30 2PX -0.04850 0.00884 0.02125 0.00000 0.00336 31 2PY -0.00765 0.00848 -0.00227 0.00000 0.01395 32 2PZ 0.00000 0.00000 0.00000 -0.08363 0.00000 33 3S 0.01869 0.02037 0.02018 0.00000 0.00712 34 3PX -0.01287 0.01151 0.03036 0.00000 0.02290 35 3PY 0.00463 0.02188 -0.00040 0.00000 0.00663 36 3PZ 0.00000 0.00000 0.00000 -0.08365 0.00000 37 5 C 1S 0.00049 -0.00026 -0.01197 0.00000 -0.00259 38 2S -0.03991 0.02239 0.03294 0.00000 0.00484 39 2PX -0.02248 0.02240 0.02654 0.00000 -0.00014 40 2PY -0.02428 -0.00769 0.03720 0.00000 0.00725 41 2PZ 0.00000 0.00000 0.00000 -0.03003 0.00000 42 3S -0.05264 0.00802 0.02142 0.00000 -0.00591 43 3PX -0.01029 0.01621 0.01983 0.00000 0.00549 44 3PY -0.02650 -0.02432 0.01998 0.00000 -0.00425 45 3PZ 0.00000 0.00000 0.00000 -0.04246 0.00000 46 6 C 1S 0.02267 -0.00279 0.00604 0.00000 -0.00389 47 2S 0.05104 -0.02532 -0.04790 0.00000 0.00626 48 2PX 0.00449 -0.02794 -0.01479 0.00000 -0.00617 49 2PY 0.15536 -0.00732 -0.13918 0.00000 0.01357 50 2PZ 0.00000 0.00000 0.00000 0.10223 0.00000 51 3S 0.03281 -0.00485 -0.03999 0.00000 0.01846 52 3PX -0.01430 -0.05087 -0.01366 0.00000 -0.00908 53 3PY 0.05092 0.00989 -0.05642 0.00000 0.01621 54 3PZ 0.00000 0.00000 0.00000 0.08289 0.00000 55 7 H 1S 0.09617 0.15109 0.09936 0.00000 0.00998 56 2S 0.02191 0.09076 0.05850 0.00000 0.00957 57 8 C 1S 0.00411 -0.00053 -0.01157 0.00000 -0.00476 58 2S 0.00627 -0.00765 0.01536 0.00000 0.00983 59 2PX 0.02259 -0.02259 0.02766 0.00000 0.01403 60 2PY 0.00985 -0.00397 0.01205 0.00000 0.00297 61 2PZ 0.00000 0.00000 0.00000 -0.04938 0.00000 62 3S 0.01393 -0.03563 -0.00227 0.00000 -0.00793 63 3PX 0.00932 -0.02217 0.00183 0.00000 -0.00022 64 3PY 0.00340 0.00343 0.02479 0.00000 0.01867 65 3PZ 0.00000 0.00000 0.00000 -0.05153 0.00000 66 9 C 1S -0.01876 0.00794 0.00367 0.00000 0.00119 67 2S 0.02213 -0.00816 -0.00372 0.00000 -0.00448 68 2PX 0.02694 -0.00565 -0.01091 0.00000 -0.00558 69 2PY 0.01243 -0.00562 0.00530 0.00000 -0.00487 70 2PZ 0.00000 0.00000 0.00000 -0.00130 0.00000 71 3S 0.02183 -0.00041 0.00963 0.00000 0.01097 72 3PX 0.00998 0.00523 -0.00244 0.00000 -0.00135 73 3PY 0.00439 -0.00292 0.00909 0.00000 0.00762 74 3PZ 0.00000 0.00000 0.00000 0.00176 0.00000 75 10 H 1S 0.00168 0.01605 -0.01655 0.00000 -0.00131 76 2S 0.00760 0.00037 -0.02402 0.00000 -0.00253 77 11 H 1S -0.02300 -0.03779 0.00923 0.00000 -0.00712 78 2S -0.02169 -0.01939 0.01827 0.00000 -0.00515 79 12 C 1S -0.00063 0.00217 -0.00248 0.00000 0.00036 80 2S -0.00298 -0.00035 0.00785 0.00000 -0.00045 81 2PX -0.00264 -0.00135 0.00680 0.00000 -0.00158 82 2PY 0.00201 0.00131 0.00210 0.00000 0.00019 83 2PZ 0.00000 0.00000 0.00000 0.05449 0.00000 84 3S -0.00646 0.00173 0.00110 0.00000 -0.01437 85 3PX -0.00193 -0.00035 0.00127 0.00000 -0.00341 86 3PY 0.00216 -0.00175 -0.00159 0.00000 -0.00362 87 3PZ 0.00000 0.00000 0.00000 0.06593 0.00000 88 13 C 1S 0.00978 -0.00630 0.00582 0.00000 0.00170 89 2S -0.00611 0.00576 -0.00790 0.00000 -0.00496 90 2PX -0.02057 0.01680 -0.00793 0.00000 -0.00793 91 2PY -0.00269 0.00379 -0.01187 0.00000 -0.00323 92 2PZ 0.00000 0.00000 0.00000 0.01961 0.00000 93 3S -0.01280 0.01262 -0.00394 0.00000 0.00482 94 3PX -0.01326 0.01277 0.00015 0.00000 0.00172 95 3PY -0.00290 0.00034 -0.01288 0.00000 -0.01221 96 3PZ 0.00000 0.00000 0.00000 0.02194 0.00000 97 14 H 1S 0.00308 -0.00031 -0.00550 0.00000 0.00364 98 2S 0.00010 0.00008 -0.00322 0.00000 0.00713 99 15 H 1S -0.00027 0.00091 -0.00230 0.00000 -0.00073 100 2S 0.00090 0.00125 -0.00464 0.00000 -0.00156 101 16 H 1S 0.00824 -0.00662 -0.00255 0.00000 0.00287 102 2S 0.00784 -0.00708 0.00217 0.00000 0.00620 103 17 C 1S -0.00284 0.00042 -0.00174 0.00000 -0.00505 104 2S 0.00268 -0.00097 0.00993 0.00000 0.00868 105 2PX 0.01118 -0.00106 -0.00422 0.00000 0.01079 106 2PY -0.02768 0.01965 -0.01213 0.00000 -0.00985 107 2PZ 0.00000 0.00000 0.00000 -0.06316 0.00000 108 3S -0.00142 -0.00087 0.01622 0.00000 0.01432 109 3PX 0.00068 0.00357 0.00979 0.00000 0.01418 110 3PY -0.01281 0.01005 -0.00302 0.00000 -0.00705 111 3PZ 0.00000 0.00000 0.00000 -0.06909 0.00000 112 18 C 1S -0.02346 0.01731 0.01309 0.00000 0.01218 113 2S 0.03005 -0.02420 -0.02290 0.00000 -0.02511 114 2PX 0.01604 -0.02291 -0.00912 0.00000 -0.02405 115 2PY -0.02545 0.02117 0.04374 0.00000 0.05641 116 2PZ 0.00000 0.00000 0.00000 -0.00380 0.00000 117 3S 0.03490 -0.01745 -0.02803 0.00000 0.00887 118 3PX 0.00493 -0.00800 0.00315 0.00000 0.00098 119 3PY -0.01381 0.00197 0.01870 0.00000 0.00812 120 3PZ 0.00000 0.00000 0.00000 -0.01562 0.00000 121 19 H 1S 0.00580 -0.00618 0.00869 0.00000 0.00952 122 2S -0.00046 0.00498 0.01237 0.00000 0.00947 123 20 H 1S -0.01634 0.00889 -0.00220 0.00000 -0.00759 124 2S -0.01133 0.00636 -0.00450 0.00000 -0.00620 11 12 13 14 15 11 2S 0.24487 12 2PX -0.00436 0.40618 13 2PY -0.02419 0.00323 0.34656 14 2PZ 0.00000 0.00000 0.00000 0.26825 15 3S 0.20938 0.01645 0.00574 0.00000 0.24843 16 3PX -0.00822 0.14510 -0.05587 0.00000 -0.01406 17 3PY 0.04166 -0.02725 0.22921 0.00000 0.04121 18 3PZ 0.00000 0.00000 0.00000 0.23048 0.00000 19 3 C 1S -0.03772 0.06190 0.04530 0.00000 0.02224 20 2S 0.05242 -0.10389 -0.07617 0.00000 0.03341 21 2PX 0.11223 -0.20138 -0.16162 0.00000 0.09837 22 2PY 0.07536 -0.13718 -0.08364 0.00000 0.05584 23 2PZ 0.00000 0.00000 0.00000 0.12928 0.00000 24 3S 0.02929 -0.10613 -0.08881 0.00000 -0.00465 25 3PX 0.07819 -0.14998 -0.04566 0.00000 0.04457 26 3PY 0.00969 -0.06256 -0.10871 0.00000 -0.02147 27 3PZ 0.00000 0.00000 0.00000 0.09985 0.00000 28 4 C 1S 0.00674 -0.00792 -0.00935 0.00000 -0.00026 29 2S -0.01118 0.01539 0.02058 0.00000 -0.01144 30 2PX -0.00873 0.01214 0.01157 0.00000 0.01037 31 2PY -0.02786 0.02617 0.03448 0.00000 -0.02263 32 2PZ 0.00000 0.00000 0.00000 -0.00535 0.00000 33 3S -0.03016 0.01316 -0.00611 0.00000 -0.03734 34 3PX -0.04433 0.05818 -0.01261 0.00000 -0.00925 35 3PY -0.02007 0.01058 -0.00167 0.00000 -0.02251 36 3PZ 0.00000 0.00000 0.00000 -0.01496 0.00000 37 5 C 1S 0.00445 0.00023 -0.00763 0.00000 -0.00044 38 2S -0.01187 0.00057 0.01382 0.00000 0.01765 39 2PX 0.00123 -0.02613 -0.00823 0.00000 -0.01237 40 2PY -0.01292 -0.00145 0.02327 0.00000 -0.04928 41 2PZ 0.00000 0.00000 0.00000 -0.09809 0.00000 42 3S 0.01842 -0.02532 0.05395 0.00000 0.03968 43 3PX -0.00855 -0.00911 -0.00031 0.00000 -0.00435 44 3PY 0.01562 -0.00659 0.02652 0.00000 -0.01341 45 3PZ 0.00000 0.00000 0.00000 -0.11169 0.00000 46 6 C 1S 0.00695 0.00866 -0.00828 0.00000 0.00221 47 2S -0.01018 -0.01642 0.01847 0.00000 -0.04450 48 2PX 0.01268 0.01497 -0.00939 0.00000 0.01849 49 2PY -0.02649 -0.03114 0.02550 0.00000 -0.04829 50 2PZ 0.00000 0.00000 0.00000 -0.01324 0.00000 51 3S -0.04693 -0.02396 0.01018 0.00000 -0.06957 52 3PX 0.02534 0.02331 0.01748 0.00000 0.02211 53 3PY -0.03231 -0.02717 0.02605 0.00000 -0.02884 54 3PZ 0.00000 0.00000 0.00000 -0.03486 0.00000 55 7 H 1S -0.02018 -0.04403 0.00131 0.00000 -0.00942 56 2S -0.01336 -0.06321 0.00656 0.00000 -0.00812 57 8 C 1S 0.00966 -0.01491 0.00226 0.00000 -0.00452 58 2S -0.02007 0.03055 -0.00429 0.00000 -0.00515 59 2PX -0.02872 0.04795 0.00971 0.00000 -0.04071 60 2PY -0.00599 -0.00620 -0.02982 0.00000 0.01768 61 2PZ 0.00000 0.00000 0.00000 -0.01489 0.00000 62 3S 0.00053 0.04537 0.01743 0.00000 0.01355 63 3PX -0.00185 0.01658 0.04586 0.00000 0.00546 64 3PY -0.02441 0.01724 -0.01311 0.00000 0.01311 65 3PZ 0.00000 0.00000 0.00000 -0.03538 0.00000 66 9 C 1S -0.00463 0.00579 0.00626 0.00000 0.01213 67 2S 0.00771 -0.01247 -0.01055 0.00000 -0.01011 68 2PX 0.01291 -0.02070 -0.01831 0.00000 -0.01225 69 2PY 0.00810 -0.01491 -0.01286 0.00000 0.03409 70 2PZ 0.00000 0.00000 0.00000 0.01603 0.00000 71 3S -0.01065 0.00361 -0.03355 0.00000 -0.01859 72 3PX 0.00344 -0.01024 -0.02729 0.00000 -0.00540 73 3PY -0.00554 0.00532 -0.01078 0.00000 0.02043 74 3PZ 0.00000 0.00000 0.00000 0.01761 0.00000 75 10 H 1S 0.00123 -0.00202 -0.00500 0.00000 0.03810 76 2S 0.00561 -0.00342 0.00014 0.00000 0.02245 77 11 H 1S 0.01449 0.02559 -0.01270 0.00000 0.00726 78 2S 0.00995 0.02844 -0.02474 0.00000 0.01148 79 12 C 1S -0.00082 0.00136 0.00204 0.00000 0.00033 80 2S -0.00013 -0.00162 -0.00386 0.00000 0.02133 81 2PX 0.00109 -0.00310 -0.00385 0.00000 0.01730 82 2PY -0.00104 -0.00211 -0.00413 0.00000 0.00405 83 2PZ 0.00000 0.00000 0.00000 0.00378 0.00000 84 3S 0.01457 -0.02448 -0.00944 0.00000 0.02919 85 3PX 0.00211 -0.00056 -0.00361 0.00000 0.00080 86 3PY 0.00354 -0.00825 0.00547 0.00000 0.00194 87 3PZ 0.00000 0.00000 0.00000 0.01495 0.00000 88 13 C 1S -0.00423 0.00721 0.00199 0.00000 -0.00088 89 2S 0.00791 -0.01296 -0.00506 0.00000 -0.00010 90 2PX 0.01452 -0.02666 -0.00939 0.00000 0.04182 91 2PY 0.00774 -0.01194 -0.00236 0.00000 -0.01352 92 2PZ 0.00000 0.00000 0.00000 -0.03675 0.00000 93 3S 0.00405 -0.02453 0.00482 0.00000 0.00554 94 3PX 0.00546 -0.02252 0.00099 0.00000 0.03144 95 3PY 0.01649 -0.02738 0.00807 0.00000 0.00086 96 3PZ 0.00000 0.00000 0.00000 -0.04386 0.00000 97 14 H 1S -0.00510 0.00857 0.00785 0.00000 -0.02949 98 2S -0.01007 0.01602 0.01381 0.00000 -0.01806 99 15 H 1S 0.00197 -0.00204 0.00036 0.00000 0.00136 100 2S 0.00333 -0.00392 0.00106 0.00000 -0.00348 101 16 H 1S -0.00381 0.00971 0.00567 0.00000 -0.03107 102 2S -0.00797 0.01756 0.00901 0.00000 -0.02078 103 17 C 1S 0.00885 -0.01191 0.00872 0.00000 -0.00330 104 2S -0.01504 0.02361 -0.01529 0.00000 -0.02057 105 2PX -0.01663 0.01665 -0.04095 0.00000 -0.08320 106 2PY 0.02005 -0.02820 -0.00295 0.00000 0.00365 107 2PZ 0.00000 0.00000 0.00000 -0.02306 0.00000 108 3S -0.03536 0.04690 -0.05165 0.00000 -0.03711 109 3PX -0.02560 0.02226 -0.05267 0.00000 -0.05209 110 3PY 0.01795 -0.01118 0.01884 0.00000 0.01574 111 3PZ 0.00000 0.00000 0.00000 -0.04007 0.00000 112 18 C 1S -0.02597 0.01188 -0.05995 0.00000 0.02885 113 2S 0.03539 -0.02046 0.10021 0.00000 0.00919 114 2PX 0.03706 -0.01400 0.10726 0.00000 0.08893 115 2PY -0.09273 0.04951 -0.23637 0.00000 -0.10134 116 2PZ 0.00000 0.00000 0.00000 0.05433 0.00000 117 3S 0.02213 -0.01258 0.12099 0.00000 -0.01273 118 3PX -0.00517 -0.00009 0.04189 0.00000 0.02442 119 3PY -0.03380 0.01137 -0.12159 0.00000 -0.03724 120 3PZ 0.00000 0.00000 0.00000 0.03315 0.00000 121 19 H 1S -0.01802 -0.00140 -0.04328 0.00000 -0.01740 122 2S -0.01375 -0.00536 -0.05221 0.00000 -0.00956 123 20 H 1S 0.01343 -0.01435 0.02391 0.00000 0.03001 124 2S 0.01044 -0.01905 0.02325 0.00000 0.02080 16 17 18 19 20 16 3PX 0.08616 17 3PY -0.05697 0.19397 18 3PZ 0.00000 0.00000 0.20206 19 3 C 1S 0.00254 -0.00179 0.00000 2.05370 20 2S -0.02513 -0.03090 0.00000 -0.01676 0.24793 21 2PX -0.06615 -0.06220 0.00000 -0.00026 0.00087 22 2PY -0.02508 -0.05933 0.00000 -0.00090 0.00306 23 2PZ 0.00000 0.00000 0.09447 0.00000 0.00000 24 3S -0.01417 -0.03878 0.00000 -0.27547 0.21886 25 3PX -0.05400 0.02198 0.00000 -0.00034 -0.00094 26 3PY 0.03115 -0.09277 0.00000 0.00726 0.00547 27 3PZ 0.00000 0.00000 0.07383 0.00000 0.00000 28 4 C 1S 0.00858 -0.00847 0.00000 0.01686 -0.03858 29 2S -0.01613 0.02717 0.00000 -0.03942 0.05239 30 2PX 0.02315 -0.02533 0.00000 0.00258 -0.00425 31 2PY -0.00006 0.03329 0.00000 -0.08045 0.13357 32 2PZ 0.00000 0.00000 -0.01941 0.00000 0.00000 33 3S 0.00933 -0.00956 0.00000 0.02956 0.03753 34 3PX 0.02754 -0.05342 0.00000 -0.00052 -0.00028 35 3PY 0.01669 -0.00813 0.00000 0.00517 0.04708 36 3PZ 0.00000 0.00000 -0.02309 0.00000 0.00000 37 5 C 1S 0.00917 -0.00060 0.00000 -0.00358 0.00689 38 2S -0.00126 -0.01975 0.00000 0.00688 -0.01190 39 2PX -0.01481 0.00458 0.00000 -0.00938 0.01764 40 2PY -0.00436 0.01596 0.00000 0.00955 -0.01882 41 2PZ 0.00000 0.00000 -0.10435 0.00000 0.00000 42 3S -0.01441 0.02266 0.00000 0.00703 -0.02218 43 3PX -0.01294 -0.00134 0.00000 -0.00928 0.00935 44 3PY -0.00762 0.03205 0.00000 0.00336 -0.02084 45 3PZ 0.00000 0.00000 -0.11412 0.00000 0.00000 46 6 C 1S 0.00220 -0.01030 0.00000 -0.00310 0.00540 47 2S -0.01668 0.04158 0.00000 0.00488 -0.01195 48 2PX 0.01897 0.00485 0.00000 -0.00707 0.01246 49 2PY -0.03076 0.04632 0.00000 0.00388 -0.00724 50 2PZ 0.00000 0.00000 -0.02459 0.00000 0.00000 51 3S -0.01198 0.02122 0.00000 0.01435 -0.00498 52 3PX 0.00864 0.03040 0.00000 -0.00448 -0.00299 53 3PY -0.02360 0.02144 0.00000 0.00171 0.00044 54 3PZ 0.00000 0.00000 -0.04210 0.00000 0.00000 55 7 H 1S -0.00989 -0.05008 0.00000 -0.00708 0.01325 56 2S -0.02084 -0.02148 0.00000 -0.00710 0.01114 57 8 C 1S -0.00158 0.01709 0.00000 0.01649 -0.03833 58 2S 0.00311 -0.02137 0.00000 -0.03791 0.05270 59 2PX 0.01594 -0.01960 0.00000 -0.06368 0.10657 60 2PY -0.05063 -0.01582 0.00000 0.04231 -0.07080 61 2PZ 0.00000 0.00000 -0.03548 0.00000 0.00000 62 3S -0.00742 0.01678 0.00000 0.02136 0.03218 63 3PX -0.01521 0.02930 0.00000 -0.00283 0.02773 64 3PY -0.03280 -0.02248 0.00000 -0.00311 -0.02551 65 3PZ 0.00000 0.00000 -0.04898 0.00000 0.00000 66 9 C 1S 0.00992 -0.01337 0.00000 -0.00353 0.00681 67 2S -0.01594 0.01312 0.00000 0.00680 -0.01182 68 2PX -0.01364 0.01133 0.00000 0.00861 -0.01610 69 2PY -0.03258 -0.00970 0.00000 0.01010 -0.01990 70 2PZ 0.00000 0.00000 0.01759 0.00000 0.00000 71 3S -0.01112 -0.01736 0.00000 0.00694 -0.01995 72 3PX 0.00025 -0.01506 0.00000 0.00835 -0.00689 73 3PY -0.01591 -0.01811 0.00000 0.00388 -0.02040 74 3PZ 0.00000 0.00000 0.02136 0.00000 0.00000 75 10 H 1S -0.00173 -0.01391 0.00000 -0.00710 0.01284 76 2S -0.00476 0.00418 0.00000 -0.00800 0.01205 77 11 H 1S 0.02016 0.00428 0.00000 -0.00161 0.00202 78 2S 0.02226 -0.01644 0.00000 -0.00151 0.00457 79 12 C 1S 0.00506 0.00163 0.00000 -0.00291 0.00510 80 2S -0.01497 -0.01220 0.00000 0.00443 -0.01102 81 2PX -0.01198 -0.00883 0.00000 0.00670 -0.01180 82 2PY -0.00952 -0.00691 0.00000 0.00356 -0.00639 83 2PZ 0.00000 0.00000 0.00778 0.00000 0.00000 84 3S -0.01910 -0.00836 0.00000 0.01401 -0.00609 85 3PX 0.00374 -0.00412 0.00000 0.00448 0.00206 86 3PY -0.01128 0.00887 0.00000 0.00184 0.00092 87 3PZ 0.00000 0.00000 0.01993 0.00000 0.00000 88 13 C 1S -0.01088 0.00181 0.00000 -0.00342 0.00642 89 2S 0.00563 0.00315 0.00000 0.00659 -0.01093 90 2PX -0.00833 -0.01079 0.00000 0.01288 -0.02516 91 2PY 0.01450 0.01518 0.00000 0.00188 -0.00270 92 2PZ 0.00000 0.00000 -0.04155 0.00000 0.00000 93 3S -0.00547 0.00378 0.00000 0.00322 -0.02221 94 3PX -0.01882 -0.00575 0.00000 0.00687 -0.02328 95 3PY -0.00286 0.02294 0.00000 0.00334 0.00386 96 3PZ 0.00000 0.00000 -0.04621 0.00000 0.00000 97 14 H 1S 0.01388 0.01543 0.00000 -0.00718 0.01300 98 2S 0.01129 0.01037 0.00000 -0.00819 0.01251 99 15 H 1S 0.00152 0.00196 0.00000 -0.00152 0.00180 100 2S 0.00446 0.00555 0.00000 -0.00137 0.00422 101 16 H 1S 0.01662 0.01288 0.00000 -0.00677 0.01269 102 2S 0.01191 0.00696 0.00000 -0.00687 0.01074 103 17 C 1S -0.00087 0.01273 0.00000 -0.00481 0.00826 104 2S 0.01217 -0.03408 0.00000 0.00779 -0.01525 105 2PX 0.05332 -0.04970 0.00000 0.00382 -0.00867 106 2PY 0.03634 0.00253 0.00000 -0.01371 0.02599 107 2PZ 0.00000 0.00000 -0.03490 0.00000 0.00000 108 3S 0.02348 -0.06199 0.00000 0.01800 -0.02732 109 3PX 0.03339 -0.05348 0.00000 -0.00071 -0.00367 110 3PY 0.01931 0.01258 0.00000 -0.01059 0.01904 111 3PZ 0.00000 0.00000 -0.04795 0.00000 0.00000 112 18 C 1S 0.01715 -0.03075 0.00000 -0.00477 0.00825 113 2S -0.03903 0.07409 0.00000 0.00785 -0.01547 114 2PX -0.08016 0.10721 0.00000 -0.00311 0.00726 115 2PY 0.03815 -0.18878 0.00000 -0.01373 0.02629 116 2PZ 0.00000 0.00000 0.03873 0.00000 0.00000 117 3S -0.03093 0.08190 0.00000 0.01685 -0.02477 118 3PX -0.04309 0.03603 0.00000 0.00124 0.00257 119 3PY 0.00266 -0.08791 0.00000 -0.00950 0.01719 120 3PZ 0.00000 0.00000 0.02253 0.00000 0.00000 121 19 H 1S -0.03582 -0.02823 0.00000 -0.00647 0.01225 122 2S -0.01836 -0.03618 0.00000 -0.00715 0.01320 123 20 H 1S -0.00002 0.01676 0.00000 -0.00652 0.01226 124 2S -0.00456 0.01980 0.00000 -0.00695 0.01269 21 22 23 24 25 21 2PX 0.39228 22 2PY 0.00009 0.39868 23 2PZ 0.00000 0.00000 0.28902 24 3S -0.00149 0.00236 0.00000 0.25552 25 3PX 0.21758 -0.00297 0.00000 -0.00211 0.17111 26 3PY -0.00238 0.21813 0.00000 0.01631 -0.00235 27 3PZ 0.00000 0.00000 0.24810 0.00000 0.00000 28 4 C 1S -0.00231 0.07636 0.00000 0.03287 -0.00117 29 2S 0.00402 -0.13206 0.00000 0.04292 0.00405 30 2PX 0.01622 0.01052 0.00000 -0.00597 -0.05775 31 2PY 0.00908 -0.29851 0.00000 0.13217 0.00354 32 2PZ 0.00000 0.00000 0.15452 0.00000 0.00000 33 3S 0.00143 -0.09347 0.00000 0.01885 0.00107 34 3PX -0.04528 0.00245 0.00000 -0.00121 -0.10127 35 3PY -0.00023 -0.10112 0.00000 0.03794 -0.00238 36 3PZ 0.00000 0.00000 0.12505 0.00000 0.00000 37 5 C 1S 0.00490 -0.01285 0.00000 -0.00626 0.02067 38 2S -0.01170 0.02516 0.00000 -0.02720 -0.04251 39 2PX 0.01420 -0.03065 0.00000 0.02105 0.05749 40 2PY -0.01033 0.03121 0.00000 -0.02218 0.01983 41 2PZ 0.00000 0.00000 -0.01631 0.00000 0.00000 42 3S -0.00503 0.04370 0.00000 -0.03405 -0.01429 43 3PX 0.01126 -0.03234 0.00000 0.00881 0.01624 44 3PY 0.00681 0.02820 0.00000 -0.01618 0.03662 45 3PZ 0.00000 0.00000 -0.03386 0.00000 0.00000 46 6 C 1S 0.00801 -0.00306 0.00000 0.00184 0.00229 47 2S -0.01607 0.00648 0.00000 0.00146 0.02535 48 2PX 0.01455 -0.01923 0.00000 0.04661 -0.00744 49 2PY -0.02453 -0.01758 0.00000 -0.02441 -0.00893 50 2PZ 0.00000 0.00000 -0.07749 0.00000 0.00000 51 3S -0.04160 0.01847 0.00000 0.01150 0.00191 52 3PX 0.00159 -0.01260 0.00000 0.01761 0.00234 53 3PY -0.01889 -0.01656 0.00000 -0.01028 -0.01674 54 3PZ 0.00000 0.00000 -0.08606 0.00000 0.00000 55 7 H 1S 0.03045 0.01387 0.00000 0.00927 -0.00200 56 2S 0.04072 0.01409 0.00000 0.01105 0.01920 57 8 C 1S 0.06628 -0.04009 0.00000 0.03960 0.02077 58 2S -0.11808 0.06898 0.00000 0.02928 -0.07542 59 2PX -0.21447 0.12911 0.00000 0.10778 -0.16190 60 2PY 0.15572 -0.06759 0.00000 -0.09136 0.04610 61 2PZ 0.00000 0.00000 0.13959 0.00000 0.00000 62 3S -0.09632 0.04494 0.00000 -0.00799 -0.03727 63 3PX -0.06929 0.02291 0.00000 0.01734 -0.05501 64 3PY 0.05777 -0.04982 0.00000 -0.03771 -0.01901 65 3PZ 0.00000 0.00000 0.10588 0.00000 0.00000 66 9 C 1S -0.00407 -0.01292 0.00000 -0.00773 -0.02193 67 2S 0.01011 0.02546 0.00000 -0.02440 0.04191 68 2PX 0.01158 0.02927 0.00000 -0.01885 0.05910 69 2PY 0.00924 0.03362 0.00000 -0.02232 -0.01582 70 2PZ 0.00000 0.00000 -0.01511 0.00000 0.00000 71 3S 0.00250 0.04438 0.00000 -0.03119 0.01354 72 3PX 0.00891 0.02948 0.00000 -0.00684 0.01839 73 3PY -0.00693 0.02937 0.00000 -0.01662 -0.03493 74 3PZ 0.00000 0.00000 -0.03431 0.00000 0.00000 75 10 H 1S 0.00492 -0.02917 0.00000 0.00647 -0.02833 76 2S 0.01267 -0.04055 0.00000 0.00948 -0.00224 77 11 H 1S 0.00550 -0.00153 0.00000 0.03417 0.00516 78 2S 0.00725 -0.00082 0.00000 0.02328 -0.00651 79 12 C 1S -0.00720 -0.00364 0.00000 0.00087 -0.00075 80 2S 0.01426 0.00697 0.00000 0.00223 -0.02612 81 2PX 0.01150 0.02076 0.00000 -0.04234 -0.00956 82 2PY 0.02333 -0.01418 0.00000 -0.02729 0.00916 83 2PZ 0.00000 0.00000 -0.08009 0.00000 0.00000 84 3S 0.03886 0.02047 0.00000 0.01040 -0.00725 85 3PX -0.00054 0.01488 0.00000 -0.01600 -0.00215 86 3PY 0.01815 -0.01427 0.00000 -0.01103 0.01648 87 3PZ 0.00000 0.00000 -0.09050 0.00000 0.00000 88 13 C 1S -0.01357 0.00366 0.00000 -0.00162 -0.00919 89 2S 0.02668 -0.00551 0.00000 -0.02781 0.04000 90 2PX 0.04851 -0.01141 0.00000 -0.03136 0.03985 91 2PY 0.00709 0.00114 0.00000 -0.00307 0.04407 92 2PZ 0.00000 0.00000 -0.00028 0.00000 0.00000 93 3S 0.05361 -0.01938 0.00000 -0.04094 0.03725 94 3PX 0.04940 -0.01942 0.00000 -0.02346 0.01807 95 3PY 0.01707 0.00618 0.00000 0.00442 0.03708 96 3PZ 0.00000 0.00000 -0.01313 0.00000 0.00000 97 14 H 1S -0.00356 -0.02931 0.00000 0.00737 0.02878 98 2S -0.01083 -0.04130 0.00000 0.01003 0.00356 99 15 H 1S -0.00477 -0.00216 0.00000 0.03330 -0.00463 100 2S -0.00638 -0.00176 0.00000 0.02308 0.00685 101 16 H 1S -0.02991 0.01177 0.00000 0.00827 0.00062 102 2S -0.03981 0.01132 0.00000 0.01028 -0.02007 103 17 C 1S -0.00510 0.01345 0.00000 0.00867 0.01358 104 2S 0.00749 -0.02560 0.00000 -0.03190 -0.01725 105 2PX -0.01511 -0.01122 0.00000 -0.00744 -0.00210 106 2PY -0.02890 0.03706 0.00000 0.05913 0.01835 107 2PZ 0.00000 0.00000 -0.04561 0.00000 0.00000 108 3S 0.02419 -0.05361 0.00000 -0.04005 -0.01330 109 3PX -0.01177 0.00418 0.00000 -0.00114 -0.01381 110 3PY -0.03446 0.02866 0.00000 0.03273 -0.00514 111 3PZ 0.00000 0.00000 -0.06449 0.00000 0.00000 112 18 C 1S 0.00435 0.01373 0.00000 0.00701 -0.01747 113 2S -0.00639 -0.02611 0.00000 -0.02921 0.02104 114 2PX -0.01686 0.00824 0.00000 0.00586 0.00444 115 2PY 0.02569 0.03903 0.00000 0.05395 -0.02635 116 2PZ 0.00000 0.00000 -0.04987 0.00000 0.00000 117 3S -0.01954 -0.05441 0.00000 -0.03231 0.01861 118 3PX -0.01267 -0.00511 0.00000 -0.00112 -0.01084 119 3PY 0.03119 0.02917 0.00000 0.02711 0.00020 120 3PZ 0.00000 0.00000 -0.06947 0.00000 0.00000 121 19 H 1S 0.01556 0.01865 0.00000 0.01845 0.00233 122 2S 0.01877 0.02797 0.00000 0.01898 0.00036 123 20 H 1S -0.01671 0.01783 0.00000 0.01969 -0.00274 124 2S -0.02003 0.02675 0.00000 0.01982 -0.00156 26 27 28 29 30 26 3PY 0.19025 27 3PZ 0.00000 0.21717 28 4 C 1S 0.01775 0.00000 2.05163 29 2S -0.08363 0.00000 -0.01640 0.24665 30 2PX 0.00551 0.00000 -0.00020 0.00058 0.38004 31 2PY -0.16939 0.00000 -0.00235 0.00914 -0.00065 32 2PZ 0.00000 0.12671 0.00000 0.00000 0.00000 33 3S -0.01214 0.00000 -0.24787 0.19872 0.00066 34 3PX -0.00214 0.00000 -0.00024 0.00060 0.22475 35 3PY -0.03134 0.00000 0.00605 -0.04028 0.00423 36 3PZ 0.00000 0.10556 0.00000 0.00000 0.00000 37 5 C 1S 0.00792 0.00000 0.01544 -0.03559 -0.06505 38 2S 0.00775 0.00000 -0.03432 0.04819 0.11228 39 2PX -0.02060 0.00000 0.06755 -0.11410 -0.23045 40 2PY 0.00661 0.00000 -0.03032 0.05218 0.10952 41 2PZ 0.00000 -0.02536 0.00000 0.00000 0.00000 42 3S 0.01077 0.00000 0.01411 0.03358 0.08358 43 3PX -0.02582 0.00000 0.00075 -0.01948 -0.08549 44 3PY 0.00260 0.00000 -0.00797 0.03906 0.03620 45 3PZ 0.00000 -0.03827 0.00000 0.00000 0.00000 46 6 C 1S 0.00369 0.00000 -0.00349 0.00637 0.01253 47 2S -0.01891 0.00000 0.00621 -0.00920 -0.02571 48 2PX -0.00328 0.00000 -0.01339 0.02523 0.04607 49 2PY -0.02110 0.00000 -0.00298 0.00549 0.01402 50 2PZ 0.00000 -0.08236 0.00000 0.00000 0.00000 51 3S -0.00467 0.00000 0.00982 -0.03453 -0.03016 52 3PX -0.01874 0.00000 -0.01388 0.03464 0.04033 53 3PY -0.02075 0.00000 -0.00370 0.00155 0.01719 54 3PZ 0.00000 -0.08729 0.00000 0.00000 0.00000 55 7 H 1S 0.04345 0.00000 -0.00098 0.00013 0.00163 56 2S 0.02478 0.00000 -0.00102 0.00281 -0.00235 57 8 C 1S 0.00396 0.00000 -0.00329 0.00651 -0.00430 58 2S 0.01194 0.00000 0.00676 -0.01135 0.01051 59 2PX 0.05191 0.00000 0.00833 -0.01611 0.01428 60 2PY -0.11234 0.00000 -0.00879 0.01970 -0.01289 61 2PZ 0.00000 0.11374 0.00000 0.00000 0.00000 62 3S -0.02392 0.00000 -0.00186 -0.00753 -0.00704 63 3PX -0.03134 0.00000 -0.00850 0.01541 0.02024 64 3PY -0.09460 0.00000 -0.00853 0.02672 0.02258 65 3PZ 0.00000 0.08840 0.00000 0.00000 0.00000 66 9 C 1S 0.00832 0.00000 0.01555 -0.03575 0.06308 67 2S 0.00783 0.00000 -0.03459 0.04871 -0.10963 68 2PX 0.02504 0.00000 -0.06480 0.10892 -0.21059 69 2PY 0.00292 0.00000 -0.03538 0.06063 -0.12291 70 2PZ 0.00000 -0.02730 0.00000 0.00000 0.00000 71 3S 0.00896 0.00000 0.01442 0.03068 -0.07607 72 3PX 0.02601 0.00000 -0.00045 0.01699 -0.07686 73 3PY -0.00060 0.00000 -0.00727 0.03800 -0.03666 74 3PZ 0.00000 -0.04211 0.00000 0.00000 0.00000 75 10 H 1S -0.01470 0.00000 0.01003 -0.01936 -0.02963 76 2S -0.02481 0.00000 0.01040 -0.01478 -0.04210 77 11 H 1S -0.00341 0.00000 -0.00720 0.01377 0.02853 78 2S 0.00526 0.00000 -0.00586 0.00987 0.03678 79 12 C 1S 0.00508 0.00000 -0.00339 0.00599 -0.01203 80 2S -0.02284 0.00000 0.00591 -0.00831 0.02437 81 2PX 0.00176 0.00000 0.01324 -0.02489 0.04603 82 2PY -0.01842 0.00000 -0.00243 0.00425 -0.01135 83 2PZ 0.00000 -0.08671 0.00000 0.00000 0.00000 84 3S -0.01048 0.00000 0.00955 -0.03201 0.03026 85 3PX 0.01844 0.00000 0.01371 -0.03339 0.03940 86 3PY -0.01806 0.00000 -0.00346 0.00049 -0.01838 87 3PZ 0.00000 -0.09399 0.00000 0.00000 0.00000 88 13 C 1S -0.01916 0.00000 -0.00224 0.00415 -0.00570 89 2S 0.02394 0.00000 0.00399 -0.00963 0.00977 90 2PX -0.01372 0.00000 0.00500 -0.00819 0.00854 91 2PY 0.03996 0.00000 -0.00405 0.00609 -0.01852 92 2PZ 0.00000 -0.01203 0.00000 0.00000 0.00000 93 3S -0.00101 0.00000 0.00056 0.00975 0.04544 94 3PX -0.03784 0.00000 -0.00241 0.01190 0.00979 95 3PY 0.02187 0.00000 -0.00531 0.00334 -0.01884 96 3PZ 0.00000 -0.02043 0.00000 0.00000 0.00000 97 14 H 1S -0.01117 0.00000 0.01021 -0.01966 0.02776 98 2S -0.02295 0.00000 0.01084 -0.01568 0.03987 99 15 H 1S -0.00351 0.00000 -0.00683 0.01311 -0.02662 100 2S 0.00644 0.00000 -0.00545 0.00907 -0.03455 101 16 H 1S 0.04078 0.00000 -0.00091 0.00002 -0.00128 102 2S 0.02076 0.00000 -0.00098 0.00274 0.00271 103 17 C 1S 0.03113 0.00000 0.00148 -0.00450 0.00111 104 2S -0.03297 0.00000 -0.00372 0.00675 0.00065 105 2PX 0.09077 0.00000 -0.00015 -0.00347 0.00218 106 2PY 0.07844 0.00000 0.00655 -0.01375 0.00347 107 2PZ 0.00000 -0.05554 0.00000 0.00000 0.00000 108 3S -0.03965 0.00000 -0.00293 0.00537 -0.02192 109 3PX 0.05492 0.00000 0.00355 -0.00572 0.00101 110 3PY 0.03451 0.00000 0.00073 -0.00420 0.01785 111 3PZ 0.00000 -0.07034 0.00000 0.00000 0.00000 112 18 C 1S 0.03043 0.00000 0.00145 -0.00448 -0.00048 113 2S -0.03067 0.00000 -0.00363 0.00659 -0.00175 114 2PX -0.09437 0.00000 -0.00019 0.00419 0.00156 115 2PY 0.06812 0.00000 0.00648 -0.01334 -0.00093 116 2PZ 0.00000 -0.06067 0.00000 0.00000 0.00000 117 3S -0.03480 0.00000 -0.00322 0.00565 0.01989 118 3PX -0.05679 0.00000 -0.00320 0.00528 0.00078 119 3PY 0.02756 0.00000 0.00066 -0.00393 -0.01638 120 3PZ 0.00000 -0.07611 0.00000 0.00000 0.00000 121 19 H 1S -0.01438 0.00000 0.00283 -0.00357 -0.00109 122 2S 0.00217 0.00000 0.00464 -0.00642 0.00106 123 20 H 1S -0.01283 0.00000 0.00286 -0.00365 0.00165 124 2S 0.00335 0.00000 0.00476 -0.00663 0.00002 31 32 33 34 35 31 2PY 0.39222 32 2PZ 0.00000 0.26463 33 3S -0.03003 0.00000 0.23736 34 3PX 0.00422 0.00000 -0.00072 0.18260 35 3PY 0.15265 0.00000 -0.03022 0.00378 0.09068 36 3PZ 0.00000 0.22143 0.00000 0.00000 0.00000 37 5 C 1S 0.03472 0.00000 0.03951 -0.01653 0.01709 38 2S -0.06027 0.00000 0.02651 0.07686 -0.01769 39 2PX 0.12713 0.00000 -0.13464 -0.16235 0.06061 40 2PY -0.04652 0.00000 0.03700 0.01297 -0.06474 41 2PZ 0.00000 0.12320 0.00000 0.00000 0.00000 42 3S -0.07331 0.00000 -0.00227 0.03523 -0.02121 43 3PX 0.05784 0.00000 -0.03190 -0.05137 0.01914 44 3PY -0.04843 0.00000 0.02525 -0.02439 -0.05665 45 3PZ 0.00000 0.09814 0.00000 0.00000 0.00000 46 6 C 1S -0.00173 0.00000 0.00224 0.00727 0.01006 47 2S 0.00097 0.00000 -0.04206 -0.04403 -0.01872 48 2PX -0.00678 0.00000 0.05022 0.04625 -0.01224 49 2PY 0.00040 0.00000 0.00805 0.02662 0.01623 50 2PZ 0.00000 -0.01208 0.00000 0.00000 0.00000 51 3S 0.00775 0.00000 -0.05333 -0.03223 -0.00870 52 3PX -0.01716 0.00000 0.03116 0.02087 -0.02739 53 3PY 0.01594 0.00000 -0.00373 0.02635 0.01437 54 3PZ 0.00000 -0.02784 0.00000 0.00000 0.00000 55 7 H 1S 0.00180 0.00000 0.04035 0.01150 0.01551 56 2S -0.00041 0.00000 0.02325 -0.00478 0.00416 57 8 C 1S 0.01348 0.00000 0.00381 -0.02223 0.00231 58 2S -0.02699 0.00000 -0.02546 0.04399 -0.01356 59 2PX -0.02728 0.00000 -0.01566 0.06105 -0.00978 60 2PY 0.03197 0.00000 -0.00995 0.01559 -0.00620 61 2PZ 0.00000 -0.00446 0.00000 0.00000 0.00000 62 3S -0.02165 0.00000 -0.03318 0.01114 -0.01924 63 3PX 0.00172 0.00000 -0.00862 0.02776 -0.01422 64 3PY 0.03415 0.00000 -0.00955 0.05357 -0.00746 65 3PZ 0.00000 -0.02005 0.00000 0.00000 0.00000 66 9 C 1S 0.03889 0.00000 0.03919 0.01458 0.02054 67 2S -0.06793 0.00000 0.02582 -0.07394 -0.02612 68 2PX -0.13793 0.00000 0.13208 -0.16121 -0.06476 69 2PY -0.06384 0.00000 0.05036 -0.02049 -0.07585 70 2PZ 0.00000 0.13424 0.00000 0.00000 0.00000 71 3S -0.07484 0.00000 -0.00757 -0.02963 -0.02509 72 3PX -0.05826 0.00000 0.03112 -0.05470 -0.01758 73 3PY -0.05162 0.00000 0.02633 0.02522 -0.05703 74 3PZ 0.00000 0.11070 0.00000 0.00000 0.00000 75 10 H 1S 0.03287 0.00000 -0.02654 0.01985 0.04887 76 2S 0.04652 0.00000 -0.02113 -0.00664 0.03887 77 11 H 1S -0.01035 0.00000 0.01278 0.00988 -0.02630 78 2S -0.00753 0.00000 0.01637 0.02536 -0.01288 79 12 C 1S -0.00255 0.00000 0.00355 -0.01115 0.01103 80 2S 0.00313 0.00000 -0.04151 0.04826 -0.01822 81 2PX 0.01010 0.00000 -0.04928 0.05015 0.00990 82 2PY -0.00003 0.00000 0.00616 -0.02802 0.01719 83 2PZ 0.00000 -0.01231 0.00000 0.00000 0.00000 84 3S 0.00880 0.00000 -0.05496 0.04055 -0.01178 85 3PX 0.01727 0.00000 -0.03114 0.02369 0.02394 86 3PY 0.01426 0.00000 -0.00416 -0.02754 0.01379 87 3PZ 0.00000 -0.02632 0.00000 0.00000 0.00000 88 13 C 1S 0.00272 0.00000 -0.00236 -0.00255 -0.01040 89 2S -0.00535 0.00000 0.01197 -0.02125 0.01555 90 2PX -0.01868 0.00000 -0.03624 -0.00101 -0.01279 91 2PY -0.01140 0.00000 0.03807 -0.02616 -0.00274 92 2PZ 0.00000 -0.07782 0.00000 0.00000 0.00000 93 3S -0.00461 0.00000 0.02288 0.00539 0.01046 94 3PX -0.00809 0.00000 -0.01699 0.01146 -0.01802 95 3PY -0.00365 0.00000 0.01761 -0.02756 -0.00315 96 3PZ 0.00000 -0.08807 0.00000 0.00000 0.00000 97 14 H 1S 0.03497 0.00000 -0.02951 -0.02138 0.04953 98 2S 0.05023 0.00000 -0.02340 0.00515 0.04165 99 15 H 1S -0.01178 0.00000 0.01169 -0.00691 -0.02554 100 2S -0.00937 0.00000 0.01563 -0.02386 -0.01281 101 16 H 1S 0.00191 0.00000 0.03817 -0.01226 0.01399 102 2S 0.00026 0.00000 0.02171 0.00500 0.00351 103 17 C 1S -0.00829 0.00000 0.01458 -0.01646 0.00648 104 2S 0.01432 0.00000 -0.00283 0.01716 0.00469 105 2PX -0.00524 0.00000 0.05431 -0.00445 0.04270 106 2PY -0.03086 0.00000 0.00652 -0.03879 -0.00867 107 2PZ 0.00000 -0.00833 0.00000 0.00000 0.00000 108 3S 0.03032 0.00000 -0.00184 0.01061 0.01337 109 3PX -0.01114 0.00000 0.02652 0.01050 0.01928 110 3PY -0.02054 0.00000 0.00075 -0.00884 -0.01023 111 3PZ 0.00000 -0.00664 0.00000 0.00000 0.00000 112 18 C 1S -0.00838 0.00000 0.01582 0.01720 0.00761 113 2S 0.01424 0.00000 -0.00349 -0.01841 0.00422 114 2PX 0.00707 0.00000 -0.05507 -0.00336 -0.04223 115 2PY -0.03078 0.00000 0.00364 0.04057 -0.01054 116 2PZ 0.00000 -0.00805 0.00000 0.00000 0.00000 117 3S 0.03300 0.00000 -0.00178 -0.01251 0.01479 118 3PX 0.01123 0.00000 -0.02688 0.01155 -0.01844 119 3PY -0.02148 0.00000 -0.00121 0.01090 -0.01245 120 3PZ 0.00000 -0.00593 0.00000 0.00000 0.00000 121 19 H 1S -0.00908 0.00000 -0.02320 0.01223 -0.02097 122 2S -0.01482 0.00000 -0.01597 0.01156 -0.01623 123 20 H 1S -0.00899 0.00000 -0.02271 -0.01040 -0.02080 124 2S -0.01498 0.00000 -0.01589 -0.00998 -0.01618 36 37 38 39 40 36 3PZ 0.18846 37 5 C 1S 0.00000 2.05155 38 2S 0.00000 -0.01674 0.24040 39 2PX 0.00000 -0.00069 -0.00185 0.37862 40 2PY 0.00000 -0.00055 0.00707 0.00363 0.36836 41 2PZ 0.09414 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 -0.24430 0.21721 0.02542 -0.00040 43 3PX 0.00000 -0.00260 0.00727 0.13383 0.00362 44 3PY 0.00000 -0.01218 -0.03144 0.00250 0.23350 45 3PZ 0.07517 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 0.01670 -0.03775 -0.06242 -0.04477 47 2S 0.00000 -0.03731 0.04884 0.10527 0.07775 48 2PX 0.00000 0.06329 -0.10831 -0.18811 -0.13981 49 2PY 0.00000 0.04270 -0.07113 -0.14266 -0.08152 50 2PZ -0.02690 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.01981 0.05200 0.11950 0.05616 52 3PX 0.00000 0.00141 -0.05256 -0.10864 -0.02776 53 3PY 0.00000 0.00191 -0.00221 -0.05092 -0.04392 54 3PZ -0.03839 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.00000 -0.00641 0.01312 0.02344 0.01769 56 2S 0.00000 -0.00479 0.00614 0.02424 0.02528 57 8 C 1S 0.00000 0.00121 -0.00449 0.00593 -0.00452 58 2S 0.00000 -0.00459 0.00766 -0.01350 0.00717 59 2PX 0.00000 -0.00609 0.01302 -0.02268 0.01395 60 2PY 0.00000 0.00589 -0.00977 0.01802 -0.01075 61 2PZ -0.01734 0.00000 0.00000 0.00000 0.00000 62 3S 0.00000 0.01055 -0.00898 0.00704 0.03534 63 3PX 0.00000 -0.00814 0.01391 -0.01582 0.02971 64 3PY 0.00000 -0.01268 0.01305 -0.01072 -0.00910 65 3PZ -0.02702 0.00000 0.00000 0.00000 0.00000 66 9 C 1S 0.00000 -0.00351 0.00693 -0.01319 -0.00137 67 2S 0.00000 0.00714 -0.01417 0.02637 0.00336 68 2PX 0.00000 0.01270 -0.02536 0.04885 -0.00298 69 2PY 0.00000 -0.00031 0.00156 0.00780 -0.00758 70 2PZ 0.10828 0.00000 0.00000 0.00000 0.00000 71 3S 0.00000 -0.00314 0.00875 0.01853 -0.00178 72 3PX 0.00000 0.00731 -0.00901 0.02405 -0.02050 73 3PY 0.00000 -0.01607 0.02557 -0.02071 -0.00075 74 3PZ 0.09050 0.00000 0.00000 0.00000 0.00000 75 10 H 1S 0.00000 -0.06487 0.10370 0.02136 -0.24850 76 2S 0.00000 -0.00759 0.02443 0.01972 -0.16079 77 11 H 1S 0.00000 0.01183 -0.02304 -0.03974 -0.00902 78 2S 0.00000 0.01422 -0.01729 -0.05182 -0.01756 79 12 C 1S 0.00000 0.00156 -0.00399 0.00755 -0.00082 80 2S 0.00000 -0.00503 0.00831 -0.01433 0.00249 81 2PX 0.00000 -0.00793 0.01415 -0.02817 0.00612 82 2PY 0.00000 0.00387 -0.00795 0.01430 -0.00162 83 2PZ -0.02409 0.00000 0.00000 0.00000 0.00000 84 3S 0.00000 0.00888 -0.00493 -0.01100 -0.00443 85 3PX 0.00000 0.00442 -0.00034 -0.01516 -0.00129 86 3PY 0.00000 0.00837 -0.01255 0.02354 0.00402 87 3PZ -0.03409 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00000 0.00020 -0.00041 0.00067 -0.00092 89 2S 0.00000 0.00029 -0.00096 -0.00025 0.00124 90 2PX 0.00000 -0.00073 0.00029 -0.00138 0.00158 91 2PY 0.00000 -0.00014 0.00033 0.00177 -0.00183 92 2PZ -0.08343 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 -0.01707 0.02015 -0.02533 0.00933 94 3PX 0.00000 -0.00750 0.00786 -0.00597 0.00445 95 3PY 0.00000 0.00340 -0.00349 0.00898 0.00518 96 3PZ -0.09000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.00000 0.00524 -0.01085 0.01897 0.00123 98 2S 0.00000 -0.00202 0.00037 0.00830 -0.00669 99 15 H 1S 0.00000 0.00287 -0.00412 0.01009 -0.00314 100 2S 0.00000 0.00629 -0.00851 0.01783 -0.00357 101 16 H 1S 0.00000 -0.00143 0.00245 -0.00396 0.00061 102 2S 0.00000 -0.00343 0.00541 -0.00863 0.00130 103 17 C 1S 0.00000 -0.00082 0.00106 -0.00203 0.00178 104 2S 0.00000 0.00097 -0.00120 0.00190 -0.00167 105 2PX 0.00000 -0.00059 0.00074 -0.00267 0.00140 106 2PY 0.00000 -0.00323 0.00457 -0.00824 0.00573 107 2PZ -0.01310 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00845 -0.01428 0.01893 -0.01715 109 3PX 0.00000 -0.00210 0.00073 -0.00344 -0.00471 110 3PY 0.00000 -0.00664 0.01123 -0.01478 0.01375 111 3PZ -0.00997 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.00019 0.00048 0.00011 -0.00045 113 2S 0.00000 -0.00024 -0.00129 0.00069 -0.00068 114 2PX 0.00000 -0.00057 0.00085 -0.00196 0.00177 115 2PY 0.00000 0.00147 -0.00086 0.00055 -0.00373 116 2PZ -0.01177 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00113 0.00768 -0.00450 0.00469 118 3PX 0.00000 -0.00210 0.00157 -0.00049 -0.00303 119 3PY 0.00000 0.00171 -0.00731 0.00560 -0.00712 120 3PZ -0.00814 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 0.00079 -0.00083 0.00112 -0.00158 122 2S 0.00000 0.00047 0.00099 0.00120 0.00168 123 20 H 1S 0.00000 -0.00148 0.00210 -0.00358 0.00243 124 2S 0.00000 -0.00144 0.00172 -0.00422 0.00119 41 42 43 44 45 41 2PZ 0.25619 42 3S 0.00000 0.24744 43 3PX 0.00000 0.01116 0.05478 44 3PY 0.00000 -0.01782 -0.00059 0.16860 45 3PZ 0.23636 0.00000 0.00000 0.00000 0.22169 46 6 C 1S 0.00000 0.02553 -0.00816 -0.00036 0.00000 47 2S 0.00000 0.05353 0.02480 0.05021 0.00000 48 2PX 0.00000 -0.11124 -0.07890 -0.04587 0.00000 49 2PY 0.00000 -0.09345 -0.05643 -0.08003 0.00000 50 2PZ 0.20042 0.00000 0.00000 0.00000 0.18301 51 3S 0.00000 0.03612 0.02819 0.02650 0.00000 52 3PX 0.00000 -0.04259 -0.04669 0.01676 0.00000 53 3PY 0.00000 -0.01526 -0.01584 -0.04988 0.00000 54 3PZ 0.18613 0.00000 0.00000 0.00000 0.17285 55 7 H 1S 0.00000 -0.00330 0.01913 -0.00423 0.00000 56 2S 0.00000 0.00321 0.01584 0.01249 0.00000 57 8 C 1S 0.00000 0.01075 0.00175 0.00813 0.00000 58 2S 0.00000 -0.00996 -0.00415 -0.00602 0.00000 59 2PX 0.00000 -0.00416 -0.00982 -0.00584 0.00000 60 2PY 0.00000 -0.03314 0.02976 -0.00837 0.00000 61 2PZ 0.01617 0.00000 0.00000 0.00000 0.01756 62 3S 0.00000 -0.01749 0.00225 0.02068 0.00000 63 3PX 0.00000 0.00901 -0.00120 0.01483 0.00000 64 3PY 0.00000 -0.01668 0.01763 -0.01591 0.00000 65 3PZ 0.01754 0.00000 0.00000 0.00000 0.02105 66 9 C 1S 0.00000 -0.00232 -0.00751 -0.01677 0.00000 67 2S 0.00000 0.00629 0.00844 0.02561 0.00000 68 2PX 0.00000 -0.01436 0.01899 0.02415 0.00000 69 2PY 0.00000 -0.00494 0.02518 0.00246 0.00000 70 2PZ 0.00209 0.00000 0.00000 0.00000 -0.01240 71 3S 0.00000 0.01619 0.00894 0.01053 0.00000 72 3PX 0.00000 -0.00747 0.00719 -0.00715 0.00000 73 3PY 0.00000 0.01011 0.01007 -0.00478 0.00000 74 3PZ -0.01249 0.00000 0.00000 0.00000 -0.02347 75 10 H 1S 0.00000 0.10512 0.01030 -0.17735 0.00000 76 2S 0.00000 0.02764 0.00744 -0.10768 0.00000 77 11 H 1S 0.00000 -0.02033 -0.02666 0.02889 0.00000 78 2S 0.00000 -0.01979 -0.02426 0.00880 0.00000 79 12 C 1S 0.00000 -0.00193 -0.00634 -0.00376 0.00000 80 2S 0.00000 -0.00401 0.00492 -0.00081 0.00000 81 2PX 0.00000 0.02722 -0.01220 0.00474 0.00000 82 2PY 0.00000 -0.00273 -0.00134 0.00244 0.00000 83 2PZ -0.03813 0.00000 0.00000 0.00000 -0.04349 84 3S 0.00000 -0.01176 0.00328 -0.00205 0.00000 85 3PX 0.00000 0.01216 -0.01330 -0.00023 0.00000 86 3PY 0.00000 -0.00421 0.00469 0.00800 0.00000 87 3PZ -0.04884 0.00000 0.00000 0.00000 -0.05297 88 13 C 1S 0.00000 0.00162 0.00443 0.00175 0.00000 89 2S 0.00000 0.01098 -0.00849 0.00472 0.00000 90 2PX 0.00000 0.00293 -0.00321 0.00492 0.00000 91 2PY 0.00000 0.00876 -0.00117 0.00057 0.00000 92 2PZ -0.00874 0.00000 0.00000 0.00000 -0.00711 93 3S 0.00000 0.02345 -0.01192 0.00392 0.00000 94 3PX 0.00000 0.00054 0.00387 0.00256 0.00000 95 3PY 0.00000 0.00850 0.00157 0.00842 0.00000 96 3PZ -0.00056 0.00000 0.00000 0.00000 0.00190 97 14 H 1S 0.00000 0.00325 -0.00835 0.00591 0.00000 98 2S 0.00000 0.00355 -0.00487 -0.00749 0.00000 99 15 H 1S 0.00000 -0.01834 0.01234 -0.00299 0.00000 100 2S 0.00000 -0.01291 0.00914 -0.00073 0.00000 101 16 H 1S 0.00000 0.01028 -0.00567 -0.00029 0.00000 102 2S 0.00000 0.00617 -0.00350 -0.00187 0.00000 103 17 C 1S 0.00000 0.01262 -0.00570 0.00341 0.00000 104 2S 0.00000 -0.01387 0.00477 -0.00646 0.00000 105 2PX 0.00000 0.00098 -0.01546 -0.00537 0.00000 106 2PY 0.00000 0.03165 -0.01947 0.01296 0.00000 107 2PZ 0.03913 0.00000 0.00000 0.00000 0.05102 108 3S 0.00000 -0.03221 0.01268 -0.01550 0.00000 109 3PX 0.00000 -0.00783 -0.00653 -0.00894 0.00000 110 3PY 0.00000 0.02463 -0.01335 0.01177 0.00000 111 3PZ 0.04983 0.00000 0.00000 0.00000 0.06193 112 18 C 1S 0.00000 -0.01955 -0.00011 -0.01045 0.00000 113 2S 0.00000 0.01960 -0.00120 0.00826 0.00000 114 2PX 0.00000 0.01487 0.01222 0.01316 0.00000 115 2PY 0.00000 -0.04389 0.00641 -0.01753 0.00000 116 2PZ -0.00288 0.00000 0.00000 0.00000 0.00549 117 3S 0.00000 0.02967 -0.00434 0.00675 0.00000 118 3PX 0.00000 0.00038 0.01032 0.00011 0.00000 119 3PY 0.00000 -0.02621 0.00690 -0.00713 0.00000 120 3PZ 0.00012 0.00000 0.00000 0.00000 0.00944 121 19 H 1S 0.00000 -0.00962 0.00889 -0.00084 0.00000 122 2S 0.00000 -0.00897 0.00606 -0.00082 0.00000 123 20 H 1S 0.00000 0.01242 -0.00264 0.00687 0.00000 124 2S 0.00000 0.01202 -0.00384 0.00538 0.00000 46 47 48 49 50 46 6 C 1S 2.05132 47 2S -0.01582 0.23656 48 2PX 0.00058 -0.00638 0.37203 49 2PY 0.00132 -0.00012 0.00440 0.36756 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.25848 51 3S -0.24948 0.22892 0.00368 0.00102 0.00000 52 3PX 0.01261 0.02570 0.21026 -0.03126 0.00000 53 3PY -0.00766 -0.00767 -0.03061 0.16130 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.24075 55 7 H 1S 0.01094 -0.02134 -0.01317 -0.03815 0.00000 56 2S 0.01228 -0.01392 -0.01101 -0.04673 0.00000 57 8 C 1S 0.00038 -0.00065 0.00165 0.00013 0.00000 58 2S -0.00087 0.00017 -0.00108 -0.00082 0.00000 59 2PX -0.00159 0.00222 -0.00357 0.00288 0.00000 60 2PY 0.00206 -0.00409 0.00404 -0.00444 0.00000 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00335 62 3S 0.00122 0.02049 -0.01738 0.00479 0.00000 63 3PX -0.00449 0.01444 -0.01192 0.01037 0.00000 64 3PY 0.00119 -0.01115 0.00845 -0.00614 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00792 66 9 C 1S 0.00162 -0.00521 0.00770 0.00446 0.00000 67 2S -0.00400 0.00847 -0.01365 -0.00889 0.00000 68 2PX -0.00741 0.01467 -0.02614 -0.01581 0.00000 69 2PY -0.00137 0.00363 -0.00816 -0.00320 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00000 -0.04291 71 3S -0.00360 -0.00095 -0.02948 -0.00670 0.00000 72 3PX 0.00563 -0.00296 -0.01387 -0.00085 0.00000 73 3PY -0.00436 0.00018 -0.00659 0.00136 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04905 75 10 H 1S 0.01173 -0.02361 0.02109 0.03251 0.00000 76 2S 0.01348 -0.01671 0.03139 0.03830 0.00000 77 11 H 1S -0.06469 0.10304 0.22726 -0.10634 0.00000 78 2S -0.00893 0.02694 0.15064 -0.07050 0.00000 79 12 C 1S -0.00092 0.00132 -0.00302 -0.00109 0.00000 80 2S 0.00118 -0.00281 0.00474 0.00159 0.00000 81 2PX 0.00311 -0.00517 0.00949 0.00505 0.00000 82 2PY -0.00096 0.00152 -0.00431 -0.00288 0.00000 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00342 84 3S 0.00845 -0.00516 0.01257 0.00739 0.00000 85 3PX 0.00564 -0.00587 0.01208 0.00510 0.00000 86 3PY -0.00434 0.00657 -0.00678 -0.00379 0.00000 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00166 88 13 C 1S -0.00015 0.00051 -0.00041 0.00065 0.00000 89 2S 0.00058 -0.00057 0.00064 -0.00136 0.00000 90 2PX 0.00060 -0.00069 0.00043 -0.00224 0.00000 91 2PY -0.00008 0.00052 -0.00099 -0.00099 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.04310 93 3S -0.00076 -0.00275 0.00229 0.00104 0.00000 94 3PX -0.00215 0.00001 -0.00081 -0.00200 0.00000 95 3PY -0.00191 0.00660 -0.00572 0.00182 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.05471 97 14 H 1S -0.00189 0.00247 -0.00383 -0.00159 0.00000 98 2S -0.00136 0.00026 -0.00130 0.00448 0.00000 99 15 H 1S -0.00133 0.00221 -0.00390 -0.00219 0.00000 100 2S -0.00162 0.00341 -0.00628 -0.00294 0.00000 101 16 H 1S -0.00028 0.00009 0.00030 0.00127 0.00000 102 2S -0.00039 -0.00049 0.00102 0.00190 0.00000 103 17 C 1S -0.00076 0.00121 -0.00102 0.00211 0.00000 104 2S 0.00127 -0.00231 0.00134 -0.00318 0.00000 105 2PX 0.00275 -0.00434 0.00112 -0.01076 0.00000 106 2PY -0.00067 0.00140 -0.00147 -0.00155 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.01034 108 3S 0.00594 -0.00878 0.00758 -0.01376 0.00000 109 3PX 0.00435 -0.00933 0.00647 -0.01578 0.00000 110 3PY 0.00038 0.00108 -0.00484 -0.00034 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.01696 112 18 C 1S 0.00155 -0.00532 0.00180 -0.00866 0.00000 113 2S -0.00358 0.00729 -0.00159 0.01372 0.00000 114 2PX -0.00507 0.00921 -0.00249 0.01900 0.00000 115 2PY 0.00708 -0.01482 0.00567 -0.02993 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00622 117 3S -0.00444 0.00796 -0.01516 0.03053 0.00000 118 3PX 0.00221 -0.00108 -0.00170 0.00699 0.00000 119 3PY 0.00321 -0.00629 0.00977 -0.02028 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00988 121 19 H 1S -0.00018 -0.00030 0.00002 -0.00059 0.00000 122 2S 0.00009 -0.00125 -0.00161 -0.00452 0.00000 123 20 H 1S -0.00172 0.00271 -0.00125 0.00503 0.00000 124 2S -0.00202 0.00276 -0.00059 0.00614 0.00000 51 52 53 54 55 51 3S 0.26449 52 3PX 0.01791 0.14054 53 3PY -0.00149 -0.03615 0.08179 54 3PZ 0.00000 0.00000 0.00000 0.22768 55 7 H 1S -0.01027 -0.04133 -0.01268 0.00000 0.22229 56 2S -0.00940 -0.02131 -0.01702 0.00000 0.12347 57 8 C 1S -0.01463 0.00359 -0.00291 0.00000 0.00284 58 2S 0.01469 -0.00202 0.00288 0.00000 -0.00387 59 2PX 0.02722 -0.00142 0.00996 0.00000 -0.01009 60 2PY -0.00937 0.00370 0.00712 0.00000 0.00552 61 2PZ 0.00000 0.00000 0.00000 0.01529 0.00000 62 3S 0.02485 0.00074 0.00187 0.00000 -0.03118 63 3PX 0.01794 0.00381 0.01239 0.00000 -0.01843 64 3PY -0.00610 0.00343 0.01067 0.00000 0.01135 65 3PZ 0.00000 0.00000 0.00000 0.02098 0.00000 66 9 C 1S 0.01013 -0.00536 0.00751 0.00000 -0.00140 67 2S -0.00579 0.00127 -0.01198 0.00000 0.00242 68 2PX 0.00859 -0.01185 -0.02500 0.00000 0.00378 69 2PY -0.00491 0.00004 0.00410 0.00000 0.00087 70 2PZ 0.00000 0.00000 0.00000 -0.05472 0.00000 71 3S -0.00898 -0.01291 -0.00424 0.00000 0.00996 72 3PX -0.00130 -0.01380 -0.00659 0.00000 0.00575 73 3PY -0.00155 -0.00137 0.00863 0.00000 -0.00013 74 3PZ 0.00000 0.00000 0.00000 -0.05960 0.00000 75 10 H 1S -0.00921 -0.01975 0.03635 0.00000 -0.00892 76 2S -0.00960 -0.00228 0.02584 0.00000 -0.01675 77 11 H 1S 0.10994 0.15541 -0.07189 0.00000 -0.01818 78 2S 0.03010 0.09714 -0.04616 0.00000 -0.00570 79 12 C 1S 0.00805 -0.00490 -0.00521 0.00000 -0.00027 80 2S -0.00402 0.00463 0.00763 0.00000 0.00005 81 2PX -0.01272 0.01144 0.00855 0.00000 -0.00031 82 2PY 0.00644 -0.00363 -0.00416 0.00000 0.00107 83 2PZ 0.00000 0.00000 0.00000 0.00180 0.00000 84 3S -0.00801 0.00737 0.00859 0.00000 -0.00101 85 3PX -0.00815 0.00789 0.00318 0.00000 -0.00066 86 3PY 0.00686 -0.00194 -0.00320 0.00000 -0.00096 87 3PZ 0.00000 0.00000 0.00000 -0.00066 0.00000 88 13 C 1S -0.00036 0.00258 0.00344 0.00000 -0.00172 89 2S -0.00496 -0.00016 -0.00608 0.00000 0.00245 90 2PX -0.00563 -0.00134 -0.00559 0.00000 0.00480 91 2PY -0.00768 -0.00108 -0.00521 0.00000 0.00255 92 2PZ 0.00000 0.00000 0.00000 0.05467 0.00000 93 3S -0.00690 0.00180 -0.00019 0.00000 0.00785 94 3PX -0.00197 -0.00053 0.00073 0.00000 0.00655 95 3PY -0.00141 -0.00040 -0.00168 0.00000 -0.00198 96 3PZ 0.00000 0.00000 0.00000 0.06617 0.00000 97 14 H 1S 0.00227 -0.00190 -0.00684 0.00000 0.00002 98 2S 0.00345 -0.00276 0.00179 0.00000 -0.00206 99 15 H 1S 0.00353 -0.00452 -0.00131 0.00000 0.00027 100 2S 0.00404 -0.00569 -0.00400 0.00000 0.00052 101 16 H 1S -0.00121 0.00099 -0.00073 0.00000 -0.00163 102 2S 0.00075 0.00159 0.00217 0.00000 -0.00239 103 17 C 1S 0.00320 0.00044 0.00135 0.00000 -0.00068 104 2S 0.00050 -0.00034 -0.00061 0.00000 0.00038 105 2PX -0.01099 -0.00462 -0.02059 0.00000 0.00588 106 2PY 0.00006 -0.00268 -0.00815 0.00000 0.00268 107 2PZ 0.00000 0.00000 0.00000 0.01342 0.00000 108 3S -0.00403 -0.00110 -0.00660 0.00000 0.00011 109 3PX -0.00745 -0.00283 -0.01420 0.00000 0.00796 110 3PY 0.00110 -0.00145 -0.00207 0.00000 0.00261 111 3PZ 0.00000 0.00000 0.00000 0.02006 0.00000 112 18 C 1S 0.01332 -0.01227 -0.00095 0.00000 0.00501 113 2S -0.01089 0.01172 0.00349 0.00000 -0.00846 114 2PX 0.00433 0.01345 0.02287 0.00000 -0.01402 115 2PY 0.00517 -0.01562 -0.01397 0.00000 0.01656 116 2PZ 0.00000 0.00000 0.00000 -0.01159 0.00000 117 3S -0.01103 0.00248 0.01305 0.00000 -0.00362 118 3PX -0.00007 0.00389 0.01340 0.00000 -0.00328 119 3PY 0.00058 -0.00083 -0.01027 0.00000 0.00108 120 3PZ 0.00000 0.00000 0.00000 -0.01409 0.00000 121 19 H 1S -0.00003 0.00111 0.00426 0.00000 0.00147 122 2S 0.00256 -0.00332 0.00125 0.00000 0.00831 123 20 H 1S 0.00612 0.00100 0.00569 0.00000 -0.00220 124 2S 0.00530 0.00096 0.00504 0.00000 -0.00171 56 57 58 59 60 56 2S 0.07634 57 8 C 1S 0.00597 2.05175 58 2S -0.00774 -0.01701 0.24297 59 2PX -0.01889 -0.00305 0.01130 0.39618 60 2PY 0.00838 0.00705 -0.02104 -0.00429 0.34452 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S -0.02104 -0.24524 0.21554 -0.02383 0.01365 63 3PX -0.01398 -0.01102 -0.00149 0.15029 0.05603 64 3PY 0.00613 -0.01041 0.03465 0.03298 0.22650 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S -0.00344 -0.00260 0.00452 -0.00002 -0.00763 67 2S 0.00539 0.00485 -0.01161 -0.00129 0.01351 68 2PX 0.00863 -0.00048 -0.00028 -0.02634 0.00487 69 2PY 0.00191 0.00730 -0.01281 -0.00123 0.02315 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.00627 -0.00575 0.01666 0.02436 0.05210 72 3PX 0.00416 -0.00549 0.00780 -0.00995 -0.00351 73 3PY -0.00169 -0.00388 0.01433 0.00664 0.02647 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S -0.01625 0.00371 -0.00515 -0.00887 0.00733 76 2S -0.01585 0.00726 -0.01016 -0.01655 0.01287 77 11 H 1S -0.00689 -0.00067 0.00193 0.00188 0.00054 78 2S -0.00211 -0.00144 0.00319 0.00387 0.00129 79 12 C 1S -0.00023 -0.00381 0.00664 -0.00835 -0.00840 80 2S -0.00072 0.00591 -0.00951 0.01573 0.01875 81 2PX -0.00115 0.00522 -0.01037 0.01232 0.00834 82 2PY 0.00158 0.01352 -0.02613 0.03137 0.02736 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S 0.00039 0.01790 -0.04402 0.02253 0.01341 85 3PX -0.00167 0.00881 -0.02301 0.02346 -0.01598 86 3PY 0.00152 0.01636 -0.03240 0.02663 0.02583 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S -0.00239 0.01656 -0.03713 0.06897 0.02911 89 2S 0.00423 -0.03561 0.04869 -0.11832 -0.05216 90 2PX 0.00732 -0.06778 0.11517 -0.23026 -0.10398 91 2PY 0.00424 -0.03790 0.06282 -0.13067 -0.03813 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00832 -0.00123 0.05490 -0.11728 0.01249 94 3PX 0.00723 -0.01414 0.05471 -0.11138 0.00379 95 3PY 0.00260 0.00362 -0.00466 -0.05273 -0.02472 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.00053 -0.00147 0.00144 0.00185 -0.00494 98 2S -0.00271 -0.00265 0.00570 0.00309 -0.00027 99 15 H 1S 0.00068 -0.00706 0.01403 -0.02509 -0.01425 100 2S 0.00121 -0.00484 0.00933 -0.02735 -0.02599 101 16 H 1S -0.00235 0.00980 -0.01967 0.04418 0.00406 102 2S -0.00418 0.00907 -0.01253 0.06145 0.01016 103 17 C 1S 0.00150 0.01231 -0.02619 -0.00829 -0.06053 104 2S -0.00364 -0.02512 0.03546 0.01512 0.10081 105 2PX 0.00274 0.02145 -0.03287 -0.00500 -0.09464 106 2PY 0.00077 0.05814 -0.09584 -0.03576 -0.24387 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.00460 0.00551 0.02741 -0.00113 0.12399 109 3PX 0.00316 -0.00243 0.00864 0.00119 -0.03666 110 3PY -0.00076 0.01012 -0.03692 0.00066 -0.12552 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S -0.00249 -0.00513 0.00902 0.01126 0.00927 113 2S 0.00354 0.00867 -0.01513 -0.02243 -0.01636 114 2PX -0.00193 -0.01050 0.01618 0.01197 0.04139 115 2PY 0.00683 -0.01053 0.02121 0.02879 0.00051 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00493 0.01622 -0.03872 -0.04101 -0.05465 118 3PX 0.00142 -0.01441 0.02586 0.01841 0.05304 119 3PY 0.00275 -0.00863 0.02073 0.01008 0.02393 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00701 -0.00768 0.01371 0.01278 0.02430 122 2S 0.00756 -0.00606 0.01032 0.01755 0.02342 123 20 H 1S -0.00334 0.00948 -0.01807 0.00366 -0.04324 124 2S -0.00131 0.00886 -0.01279 0.00659 -0.05174 61 62 63 64 65 61 2PZ 0.26436 62 3S 0.00000 0.26137 63 3PX 0.00000 0.00181 0.08776 64 3PY 0.00000 0.04072 0.05602 0.18634 65 3PZ 0.23102 0.00000 0.00000 0.00000 0.20604 66 9 C 1S 0.00000 -0.00254 -0.00884 -0.00034 0.00000 67 2S 0.00000 0.01705 0.00241 -0.01868 0.00000 68 2PX 0.00000 0.01613 -0.01511 -0.00774 0.00000 69 2PY 0.00000 -0.04541 0.00395 0.01647 0.00000 70 2PZ -0.10092 0.00000 0.00000 0.00000 -0.10863 71 3S 0.00000 0.03864 0.01433 0.02013 0.00000 72 3PX 0.00000 0.00638 -0.01326 -0.00293 0.00000 73 3PY 0.00000 -0.01156 0.00646 0.03133 0.00000 74 3PZ -0.11629 0.00000 0.00000 0.00000 -0.12050 75 10 H 1S 0.00000 -0.02911 -0.01354 0.01428 0.00000 76 2S 0.00000 -0.01764 -0.01066 0.00932 0.00000 77 11 H 1S 0.00000 0.00083 -0.00144 0.00190 0.00000 78 2S 0.00000 -0.00349 -0.00395 0.00515 0.00000 79 12 C 1S 0.00000 0.00345 -0.00299 -0.01045 0.00000 80 2S 0.00000 -0.04194 0.01571 0.04114 0.00000 81 2PX 0.00000 -0.01551 0.01745 -0.00528 0.00000 82 2PY 0.00000 -0.04793 0.03203 0.04441 0.00000 83 2PZ -0.01265 0.00000 0.00000 0.00000 -0.02328 84 3S 0.00000 -0.06822 0.01433 0.02577 0.00000 85 3PX 0.00000 -0.02331 0.01066 -0.02716 0.00000 86 3PY 0.00000 -0.03028 0.02439 0.02069 0.00000 87 3PZ -0.03447 0.00000 0.00000 0.00000 -0.04151 88 13 C 1S 0.00000 0.03234 0.01338 0.00059 0.00000 89 2S 0.00000 0.04162 -0.04941 -0.04915 0.00000 90 2PX 0.00000 0.10990 -0.10541 -0.03098 0.00000 91 2PY 0.00000 0.10009 -0.07277 -0.08094 0.00000 92 2PZ 0.18453 0.00000 0.00000 0.00000 0.16298 93 3S 0.00000 0.03303 -0.02949 0.00635 0.00000 94 3PX 0.00000 0.04587 -0.03712 0.03814 0.00000 95 3PY 0.00000 0.01678 -0.02766 -0.05497 0.00000 96 3PZ 0.16883 0.00000 0.00000 0.00000 0.15242 97 14 H 1S 0.00000 0.03628 0.00154 -0.01439 0.00000 98 2S 0.00000 0.02195 0.00383 0.00292 0.00000 99 15 H 1S 0.00000 0.00867 -0.02154 0.00201 0.00000 100 2S 0.00000 0.01177 -0.02285 -0.01794 0.00000 101 16 H 1S 0.00000 -0.01287 0.01520 -0.04421 0.00000 102 2S 0.00000 -0.01018 0.02435 -0.01617 0.00000 103 17 C 1S 0.00000 0.02496 -0.01499 -0.02816 0.00000 104 2S 0.00000 0.01421 0.03519 0.07107 0.00000 105 2PX 0.00000 -0.08835 -0.07070 -0.09813 0.00000 106 2PY 0.00000 -0.11319 -0.03331 -0.18749 0.00000 107 2PZ 0.05595 0.00000 0.00000 0.00000 0.03976 108 3S 0.00000 -0.00165 0.02602 0.08049 0.00000 109 3PX 0.00000 -0.02240 -0.04079 -0.03360 0.00000 110 3PY 0.00000 -0.04475 -0.00036 -0.08717 0.00000 111 3PZ 0.03562 0.00000 0.00000 0.00000 0.02393 112 18 C 1S 0.00000 -0.00365 0.00029 0.01368 0.00000 113 2S 0.00000 -0.02053 -0.01196 -0.03551 0.00000 114 2PX 0.00000 0.08422 0.05062 0.05167 0.00000 115 2PY 0.00000 0.00622 -0.02869 0.00688 0.00000 116 2PZ -0.02289 0.00000 0.00000 0.00000 -0.03607 117 3S 0.00000 -0.04185 -0.02183 -0.06379 0.00000 118 3PX 0.00000 0.05349 0.03101 0.05359 0.00000 119 3PY 0.00000 0.01993 -0.01571 0.01691 0.00000 120 3PZ -0.04062 0.00000 0.00000 0.00000 -0.05000 121 19 H 1S 0.00000 0.02963 0.00054 0.01759 0.00000 122 2S 0.00000 0.02000 0.00480 0.02040 0.00000 123 20 H 1S 0.00000 -0.01684 0.03568 -0.02500 0.00000 124 2S 0.00000 -0.00941 0.01858 -0.03293 0.00000 66 67 68 69 70 66 9 C 1S 2.05111 67 2S -0.01644 0.23825 68 2PX -0.00101 0.00650 0.37074 69 2PY 0.00086 0.00382 0.00207 0.36496 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.25293 71 3S -0.24194 0.22196 -0.03415 -0.00509 0.00000 72 3PX 0.00381 -0.00656 0.13656 -0.01460 0.00000 73 3PY -0.01199 -0.02898 -0.01510 0.22912 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.23829 75 10 H 1S 0.00524 -0.01093 -0.01902 -0.00013 0.00000 76 2S -0.00199 0.00024 -0.00763 -0.00705 0.00000 77 11 H 1S 0.00287 -0.00424 -0.00982 -0.00407 0.00000 78 2S 0.00631 -0.00858 -0.01802 -0.00481 0.00000 79 12 C 1S 0.01554 -0.03422 0.06192 -0.03799 0.00000 80 2S -0.03391 0.04368 -0.10379 0.06588 0.00000 81 2PX -0.06252 0.10599 -0.20224 0.12634 0.00000 82 2PY 0.03640 -0.05992 0.13011 -0.06297 0.00000 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.18632 84 3S 0.01522 0.04966 -0.12358 0.05121 0.00000 85 3PX -0.00415 0.05237 -0.11648 0.02806 0.00000 86 3PY 0.00222 0.00078 0.04934 -0.03850 0.00000 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.17647 88 13 C 1S -0.00308 0.00585 -0.00817 0.00967 0.00000 89 2S 0.00568 -0.00698 0.01574 -0.01991 0.00000 90 2PX 0.00386 -0.00845 0.01271 -0.00757 0.00000 91 2PY -0.01172 0.02343 -0.03077 0.03529 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00870 93 3S 0.00248 -0.03827 0.02427 -0.02250 0.00000 94 3PX 0.00286 -0.02480 0.02522 0.00518 0.00000 95 3PY -0.01205 0.03041 -0.02720 0.03418 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03012 97 14 H 1S -0.06541 0.10493 -0.00558 -0.24914 0.00000 98 2S -0.00794 0.02578 -0.01144 -0.16235 0.00000 99 15 H 1S 0.01154 -0.02225 0.04068 -0.00709 0.00000 100 2S 0.01336 -0.01585 0.05146 -0.01477 0.00000 101 16 H 1S -0.00638 0.01265 -0.02472 0.01628 0.00000 102 2S -0.00435 0.00546 -0.02585 0.02355 0.00000 103 17 C 1S 0.00024 0.00036 0.00006 -0.00056 0.00000 104 2S -0.00032 -0.00114 -0.00087 -0.00048 0.00000 105 2PX 0.00060 -0.00097 -0.00153 -0.00189 0.00000 106 2PY 0.00169 -0.00115 0.00009 -0.00417 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00265 108 3S 0.00064 0.00795 0.00404 0.00471 0.00000 109 3PX 0.00202 -0.00121 -0.00029 0.00282 0.00000 110 3PY 0.00212 -0.00755 -0.00482 -0.00712 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00035 112 18 C 1S -0.00084 0.00108 0.00187 0.00194 0.00000 113 2S 0.00101 -0.00126 -0.00172 -0.00190 0.00000 114 2PX 0.00068 -0.00089 -0.00316 -0.00175 0.00000 115 2PY -0.00321 0.00454 0.00766 0.00614 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.04129 117 3S 0.00903 -0.01481 -0.01735 -0.01839 0.00000 118 3PX 0.00237 -0.00117 -0.00454 0.00375 0.00000 119 3PY -0.00674 0.01136 0.01348 0.01480 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.05262 121 19 H 1S -0.00152 0.00214 0.00330 0.00275 0.00000 122 2S -0.00147 0.00176 0.00394 0.00168 0.00000 123 20 H 1S 0.00078 -0.00080 -0.00102 -0.00161 0.00000 124 2S 0.00043 0.00098 -0.00132 0.00142 0.00000 71 72 73 74 75 71 3S 0.25790 72 3PX -0.01719 0.05753 73 3PY -0.01675 -0.01300 0.16239 74 3PZ 0.00000 0.00000 0.00000 0.22821 75 10 H 1S 0.00349 0.00648 0.00712 0.00000 0.22266 76 2S 0.00337 0.00444 -0.00632 0.00000 0.12565 77 11 H 1S -0.01799 -0.01245 -0.00351 0.00000 -0.02029 78 2S -0.01294 -0.00995 -0.00109 0.00000 -0.00802 79 12 C 1S 0.01921 0.00949 -0.00310 0.00000 -0.00179 80 2S 0.05360 -0.02866 0.04967 0.00000 0.00239 81 2PX 0.12167 -0.08987 0.05123 0.00000 0.00403 82 2PY -0.08729 0.05891 -0.07356 0.00000 -0.00146 83 2PZ 0.00000 0.00000 0.00000 0.17355 0.00000 84 3S 0.04334 -0.03357 0.03308 0.00000 0.00167 85 3PX 0.05118 -0.05037 -0.00717 0.00000 0.00222 86 3PY -0.01361 0.01926 -0.04766 0.00000 -0.00603 87 3PZ 0.00000 0.00000 0.00000 0.16721 0.00000 88 13 C 1S 0.00176 -0.00886 0.00856 0.00000 0.00068 89 2S -0.03797 0.01209 -0.03676 0.00000 -0.00103 90 2PX -0.00650 0.01762 0.00757 0.00000 -0.00128 91 2PY 0.02775 -0.02645 0.03655 0.00000 0.00012 92 2PZ 0.00000 0.00000 0.00000 -0.02393 0.00000 93 3S -0.05518 0.01411 -0.02776 0.00000 0.00294 94 3PX -0.01459 0.01723 0.02024 0.00000 0.00054 95 3PY 0.02272 -0.02082 0.01939 0.00000 -0.00473 96 3PZ 0.00000 0.00000 0.00000 -0.04263 0.00000 97 14 H 1S 0.10952 0.00404 -0.17333 0.00000 -0.00060 98 2S 0.03002 0.00128 -0.10624 0.00000 0.00981 99 15 H 1S -0.02216 0.02532 0.02649 0.00000 -0.00142 100 2S -0.02080 0.02399 0.00695 0.00000 -0.00244 101 16 H 1S -0.00087 -0.01971 -0.00417 0.00000 0.00013 102 2S 0.00441 -0.01766 0.01212 0.00000 0.00067 103 17 C 1S -0.01752 0.00105 -0.00963 0.00000 -0.00130 104 2S 0.01783 0.00016 0.00790 0.00000 0.00126 105 2PX -0.01106 0.01273 -0.01136 0.00000 -0.00249 106 2PY -0.04226 -0.00332 -0.01841 0.00000 -0.00477 107 2PZ 0.00000 0.00000 0.00000 0.00572 0.00000 108 3S 0.02853 0.00316 0.00714 0.00000 0.00656 109 3PX 0.00153 0.01009 0.00068 0.00000 0.00097 110 3PY -0.02557 -0.00493 -0.00778 0.00000 -0.00630 111 3PZ 0.00000 0.00000 0.00000 0.00968 0.00000 112 18 C 1S 0.01307 0.00534 0.00402 0.00000 -0.00152 113 2S -0.01413 -0.00392 -0.00702 0.00000 0.00244 114 2PX -0.00329 -0.01585 0.00384 0.00000 0.00184 115 2PY 0.03221 0.01640 0.01478 0.00000 -0.00309 116 2PZ 0.00000 0.00000 0.00000 0.05404 0.00000 117 3S -0.03261 -0.01050 -0.01662 0.00000 0.00519 118 3PX 0.00635 -0.00735 0.00812 0.00000 0.00438 119 3PY 0.02554 0.01111 0.01328 0.00000 -0.00153 120 3PZ 0.00000 0.00000 0.00000 0.06585 0.00000 121 19 H 1S 0.01234 0.00193 0.00725 0.00000 0.00028 122 2S 0.01191 0.00318 0.00584 0.00000 -0.00181 123 20 H 1S -0.00975 -0.00810 -0.00152 0.00000 -0.00115 124 2S -0.00855 -0.00548 -0.00120 0.00000 -0.00088 76 77 78 79 80 76 2S 0.07940 77 11 H 1S -0.00804 0.22378 78 2S -0.00326 0.12970 0.08268 79 12 C 1S -0.00105 -0.00141 -0.00185 2.05086 80 2S -0.00004 0.00225 0.00365 -0.01564 0.23495 81 2PX 0.00091 0.00421 0.00705 0.00141 0.00080 82 2PY 0.00442 -0.00200 -0.00290 0.00019 0.00338 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S 0.00241 0.00357 0.00464 -0.24688 0.23281 85 3PX 0.00224 0.00454 0.00623 -0.01093 -0.02377 86 3PY 0.00228 -0.00115 -0.00368 -0.00810 -0.00988 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00047 -0.00027 -0.00043 0.01533 -0.03443 89 2S 0.00097 0.00023 -0.00004 -0.03469 0.04577 90 2PX -0.00010 0.00001 -0.00036 0.00123 -0.00085 91 2PY -0.00274 -0.00085 -0.00119 0.07324 -0.12535 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00026 0.00006 0.00097 0.02156 0.04898 94 3PX 0.00000 -0.00053 -0.00085 0.00294 0.02555 95 3PY -0.00249 -0.00207 -0.00404 0.00558 -0.04581 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.00950 -0.00138 -0.00255 0.01137 -0.02275 98 2S 0.01131 -0.00228 -0.00143 0.01226 -0.01485 99 15 H 1S -0.00230 -0.00171 -0.00280 -0.06523 0.10460 100 2S -0.00130 -0.00279 -0.00414 -0.00888 0.02792 101 16 H 1S -0.00183 0.00026 0.00050 0.01137 -0.02235 102 2S -0.00247 0.00066 0.00118 0.01304 -0.01548 103 17 C 1S -0.00133 -0.00118 -0.00174 0.00148 -0.00516 104 2S 0.00116 0.00159 0.00282 -0.00345 0.00710 105 2PX -0.00522 0.00380 0.00707 0.00452 -0.00820 106 2PY -0.00697 0.00002 -0.00137 0.00700 -0.01484 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00740 0.00542 0.00755 -0.00413 0.00742 109 3PX -0.00311 0.00601 0.00929 -0.00234 0.00141 110 3PY -0.00819 -0.00186 -0.00210 0.00274 -0.00567 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S -0.00410 0.00336 0.00713 -0.00076 0.00122 113 2S 0.00543 -0.00420 -0.00867 0.00125 -0.00231 114 2PX 0.00612 -0.00563 -0.01164 -0.00263 0.00420 115 2PY -0.00915 0.01085 0.02053 -0.00084 0.00167 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00637 -0.01750 -0.01737 0.00596 -0.00870 118 3PX 0.00465 -0.00517 -0.00540 -0.00434 0.00925 119 3PY -0.00257 0.01136 0.01298 0.00008 0.00157 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00018 0.00030 0.00136 -0.00167 0.00265 122 2S -0.00256 0.00025 0.00215 -0.00194 0.00268 123 20 H 1S -0.00125 -0.00175 -0.00378 -0.00024 -0.00023 124 2S -0.00148 -0.00177 -0.00357 0.00006 -0.00120 81 82 83 84 85 81 2PX 0.36445 82 2PY 0.00079 0.36530 83 2PZ 0.00000 0.00000 0.25485 84 3S -0.00274 -0.00374 0.00000 0.27061 85 3PX 0.20627 0.03002 0.00000 -0.01580 0.13484 86 3PY 0.02940 0.16408 0.00000 -0.00703 0.03393 87 3PZ 0.00000 0.00000 0.24092 0.00000 0.00000 88 13 C 1S -0.00106 -0.07295 0.00000 0.02030 0.00083 89 2S 0.00304 0.12394 0.00000 0.04526 0.02661 90 2PX 0.01197 -0.01007 0.00000 -0.02455 -0.03101 91 2PY -0.00202 -0.28211 0.00000 -0.13169 -0.00455 92 2PZ 0.00000 0.00000 0.14285 0.00000 0.00000 93 3S -0.01182 0.15304 0.00000 0.03027 0.01148 94 3PX -0.03020 0.01189 0.00000 0.00784 -0.04978 95 3PY 0.01944 -0.13524 0.00000 -0.03824 0.01415 96 3PZ 0.00000 0.00000 0.11802 0.00000 0.00000 97 14 H 1S -0.02436 0.03107 0.00000 -0.01224 0.01271 98 2S -0.03392 0.03422 0.00000 -0.01034 -0.00252 99 15 H 1S -0.21837 -0.12280 0.00000 0.11285 -0.14781 100 2S -0.14434 -0.08288 0.00000 0.03092 -0.09279 101 16 H 1S 0.01460 -0.03753 0.00000 -0.01319 0.04145 102 2S 0.01296 -0.04712 0.00000 -0.01113 0.02261 103 17 C 1S -0.00135 -0.00832 0.00000 0.01122 0.01137 104 2S 0.00094 0.01321 0.00000 -0.00901 -0.01098 105 2PX -0.00122 -0.01668 0.00000 -0.00576 0.01297 106 2PY -0.00405 -0.02964 0.00000 0.00323 0.01622 107 2PZ 0.00000 0.00000 -0.00659 0.00000 0.00000 108 3S 0.01269 0.02948 0.00000 -0.01065 -0.00361 109 3PX -0.00082 -0.00614 0.00000 -0.00070 0.00407 110 3PY -0.00825 -0.01943 0.00000 0.00116 0.00208 111 3PZ 0.00000 0.00000 -0.01023 0.00000 0.00000 112 18 C 1S 0.00092 0.00214 0.00000 0.00282 -0.00046 113 2S -0.00126 -0.00323 0.00000 0.00060 0.00034 114 2PX 0.00046 0.01053 0.00000 0.01125 -0.00549 115 2PY 0.00162 -0.00076 0.00000 -0.00021 0.00248 116 2PZ 0.00000 0.00000 0.01009 0.00000 0.00000 117 3S -0.00683 -0.01329 0.00000 -0.00355 0.00133 118 3PX 0.00516 0.01546 0.00000 0.00796 -0.00343 119 3PY 0.00491 0.00056 0.00000 0.00080 0.00108 120 3PZ 0.00000 0.00000 0.01662 0.00000 0.00000 121 19 H 1S 0.00100 0.00490 0.00000 0.00583 -0.00124 122 2S 0.00045 0.00598 0.00000 0.00511 -0.00100 123 20 H 1S 0.00008 -0.00035 0.00000 0.00049 -0.00098 124 2S 0.00188 -0.00432 0.00000 0.00233 0.00322 86 87 88 89 90 86 3PY 0.08415 87 3PZ 0.00000 0.23091 88 13 C 1S -0.00291 0.00000 2.05122 89 2S 0.04313 0.00000 -0.01628 0.23949 90 2PX -0.02574 0.00000 0.00015 0.00507 0.37392 91 2PY -0.12949 0.00000 -0.00031 -0.00091 0.00369 92 2PZ 0.00000 0.12127 0.00000 0.00000 0.00000 93 3S 0.05024 0.00000 -0.24801 0.22257 -0.00997 94 3PX -0.00947 0.00000 -0.00949 -0.03159 0.20235 95 3PY -0.05583 0.00000 0.01041 0.00952 -0.03607 96 3PZ 0.00000 0.09957 0.00000 0.00000 0.00000 97 14 H 1S 0.03585 0.00000 -0.00656 0.01321 0.00162 98 2S 0.02436 0.00000 -0.00466 0.00626 0.00744 99 15 H 1S -0.07920 0.00000 0.01146 -0.02179 0.01676 100 2S -0.05093 0.00000 0.01346 -0.01599 0.01621 101 16 H 1S -0.01141 0.00000 -0.06549 0.10563 -0.21422 102 2S -0.01670 0.00000 -0.00852 0.02608 -0.14006 103 17 C 1S -0.00039 0.00000 -0.00270 0.00705 0.00659 104 2S 0.00293 0.00000 0.00565 -0.01289 -0.01275 105 2PX -0.01991 0.00000 -0.00759 0.01655 0.01676 106 2PY -0.01353 0.00000 -0.00947 0.02053 0.02972 107 2PZ 0.00000 -0.01141 0.00000 0.00000 0.00000 108 3S 0.01175 0.00000 0.00449 -0.00259 -0.01928 109 3PX -0.01226 0.00000 -0.00753 0.01344 0.01718 110 3PY -0.00975 0.00000 -0.00025 -0.00103 0.01638 111 3PZ 0.00000 -0.01386 0.00000 0.00000 0.00000 112 18 C 1S 0.00114 0.00000 0.00179 -0.00409 -0.00614 113 2S -0.00066 0.00000 -0.00431 0.00788 0.01164 114 2PX 0.01930 0.00000 0.00621 -0.01165 -0.01768 115 2PY -0.00630 0.00000 0.00258 -0.00311 -0.00820 116 2PZ 0.00000 0.01378 0.00000 0.00000 0.00000 117 3S -0.00591 0.00000 -0.00491 0.00747 0.02140 118 3PX 0.01303 0.00000 0.00386 -0.00800 -0.01235 119 3PY -0.00123 0.00000 0.00010 0.00136 -0.00466 120 3PZ 0.00000 0.02053 0.00000 0.00000 0.00000 121 19 H 1S 0.00530 0.00000 0.00291 -0.00432 -0.00872 122 2S 0.00479 0.00000 0.00384 -0.00628 -0.01165 123 20 H 1S 0.00394 0.00000 0.00218 -0.00440 -0.00409 124 2S 0.00100 0.00000 -0.00181 0.00263 -0.00415 91 92 93 94 95 91 2PY 0.37012 92 2PZ 0.00000 0.25018 93 3S -0.02379 0.00000 0.26101 94 3PX -0.04696 0.00000 -0.01644 0.13754 95 3PY 0.17306 0.00000 -0.00862 -0.04779 0.09421 96 3PZ 0.00000 0.23054 0.00000 0.00000 0.00000 97 14 H 1S -0.02850 0.00000 0.00155 -0.01431 -0.01620 98 2S -0.03348 0.00000 0.00616 0.00098 -0.02241 99 15 H 1S 0.03959 0.00000 -0.02514 0.03690 0.01295 100 2S 0.05399 0.00000 -0.02266 0.01893 0.02043 101 16 H 1S 0.12812 0.00000 0.10159 -0.15324 0.08752 102 2S 0.07802 0.00000 0.02442 -0.09266 0.05178 103 17 C 1S 0.00973 0.00000 -0.01934 -0.01531 0.01063 104 2S -0.01788 0.00000 0.02440 0.02153 -0.01950 105 2PX 0.02228 0.00000 -0.00920 -0.01802 0.00540 106 2PY 0.02949 0.00000 -0.01927 -0.01911 0.03895 107 2PZ 0.00000 0.00399 0.00000 0.00000 0.00000 108 3S -0.02448 0.00000 0.03460 0.01759 -0.02336 109 3PX 0.01004 0.00000 -0.00043 -0.00463 -0.00380 110 3PY 0.00929 0.00000 -0.01477 -0.00301 0.01553 111 3PZ 0.00000 -0.00983 0.00000 0.00000 0.00000 112 18 C 1S -0.00445 0.00000 -0.00277 -0.00061 -0.00209 113 2S 0.00800 0.00000 0.00239 0.00067 0.00962 114 2PX -0.01610 0.00000 -0.01231 -0.00246 0.00379 115 2PY -0.00161 0.00000 -0.02326 -0.01700 -0.01220 116 2PZ 0.00000 -0.05300 0.00000 0.00000 0.00000 117 3S 0.01674 0.00000 -0.00289 0.00055 0.01508 118 3PX -0.02141 0.00000 -0.00222 0.00263 -0.00931 119 3PY 0.00366 0.00000 -0.00955 -0.00869 -0.00356 120 3PZ 0.00000 -0.06017 0.00000 0.00000 0.00000 121 19 H 1S -0.00643 0.00000 -0.01524 -0.00883 -0.00265 122 2S -0.00912 0.00000 -0.01082 -0.00644 -0.00464 123 20 H 1S -0.00681 0.00000 0.00440 0.00493 0.00781 124 2S 0.00203 0.00000 0.00054 -0.00459 0.01081 96 97 98 99 100 96 3PZ 0.21591 97 14 H 1S 0.00000 0.22292 98 2S 0.00000 0.12654 0.08033 99 15 H 1S 0.00000 -0.01794 -0.00585 0.22386 100 2S 0.00000 -0.00594 -0.00169 0.12988 0.08291 101 16 H 1S 0.00000 -0.00904 -0.01653 -0.01789 -0.00539 102 2S 0.00000 -0.01638 -0.01570 -0.00658 -0.00162 103 17 C 1S 0.00000 -0.00137 -0.00371 0.00335 0.00698 104 2S 0.00000 0.00218 0.00497 -0.00430 -0.00861 105 2PX 0.00000 -0.00144 -0.00522 0.00516 0.01058 106 2PY 0.00000 -0.00271 -0.00856 0.01114 0.02094 107 2PZ -0.00539 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00506 0.00586 -0.01675 -0.01674 109 3PX 0.00000 -0.00395 -0.00428 0.00481 0.00493 110 3PY 0.00000 -0.00169 -0.00246 0.01111 0.01278 111 3PZ -0.01665 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 -0.00132 -0.00137 -0.00124 -0.00184 113 2S 0.00000 0.00134 0.00128 0.00174 0.00300 114 2PX 0.00000 0.00259 0.00540 -0.00391 -0.00708 115 2PY 0.00000 -0.00460 -0.00670 -0.00032 -0.00198 116 2PZ -0.06168 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00649 0.00765 0.00543 0.00771 118 3PX 0.00000 -0.00083 0.00318 -0.00581 -0.00917 119 3PY 0.00000 -0.00620 -0.00799 -0.00210 -0.00271 120 3PZ -0.06790 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 -0.00123 -0.00137 -0.00184 -0.00388 122 2S 0.00000 -0.00105 -0.00168 -0.00197 -0.00371 123 20 H 1S 0.00000 0.00031 0.00025 0.00018 0.00124 124 2S 0.00000 -0.00165 -0.00235 0.00031 0.00213 101 102 103 104 105 101 16 H 1S 0.22239 102 2S 0.12390 0.07679 103 17 C 1S 0.00442 -0.00246 2.05086 104 2S -0.00745 0.00375 -0.01582 0.23257 105 2PX 0.01179 0.00063 -0.00219 0.00565 0.36337 106 2PY 0.01514 0.00538 -0.00438 0.00690 -0.01517 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.00233 0.00458 -0.24127 0.23858 0.01030 109 3PX 0.00219 -0.00242 -0.00968 -0.01403 0.17856 110 3PY 0.00030 0.00228 0.00868 0.02105 -0.03853 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S -0.00044 0.00167 0.01637 -0.03548 -0.07389 113 2S 0.00012 -0.00385 -0.03552 0.04652 0.12548 114 2PX -0.00523 -0.00192 0.07413 -0.12591 -0.27591 115 2PY 0.00237 0.00089 -0.00154 0.00152 0.01269 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S -0.00106 -0.00512 0.01769 0.04521 0.14039 118 3PX -0.00726 -0.00242 0.00284 -0.04099 -0.12953 119 3PY 0.00268 -0.00040 -0.00350 -0.01741 0.00414 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S -0.00183 -0.00280 0.01165 -0.02386 -0.03746 122 2S -0.00135 -0.00091 0.01397 -0.01841 -0.04795 123 20 H 1S 0.00145 0.00665 -0.06865 0.11180 -0.15626 124 2S 0.00776 0.00694 -0.01091 0.03266 -0.09976 106 107 108 109 110 106 2PY 0.34005 107 2PZ 0.00000 0.25630 108 3S 0.00409 0.00000 0.28417 109 3PX -0.04003 0.00000 -0.00512 0.09983 110 3PY 0.18210 0.00000 0.01040 -0.03953 0.10877 111 3PZ 0.00000 0.24975 0.00000 0.00000 0.00000 112 18 C 1S -0.00544 0.00000 0.01702 -0.00264 -0.00315 113 2S 0.00794 0.00000 0.04617 0.04206 -0.01611 114 2PX -0.02822 0.00000 -0.14321 -0.13156 -0.00991 115 2PY 0.02196 0.00000 0.04413 0.04194 -0.02215 116 2PZ 0.00000 0.23421 0.00000 0.00000 0.00000 117 3S 0.05386 0.00000 0.03306 0.04052 0.00807 118 3PX -0.04812 0.00000 -0.04054 -0.05609 -0.02596 119 3PY -0.02660 0.00000 0.00587 0.02448 -0.03667 120 3PZ 0.00000 0.22865 0.00000 0.00000 0.00000 121 19 H 1S -0.01318 0.00000 -0.00948 -0.00618 -0.03335 122 2S -0.00947 0.00000 -0.00887 -0.01219 -0.01797 123 20 H 1S 0.18801 0.00000 0.11437 -0.10364 0.12369 124 2S 0.12224 0.00000 0.02868 -0.06390 0.07748 111 112 113 114 115 111 3PZ 0.24627 112 18 C 1S 0.00000 2.05085 113 2S 0.00000 -0.01587 0.23272 114 2PX 0.00000 0.00227 -0.00564 0.36142 115 2PY 0.00000 -0.00418 0.00606 0.01582 0.34170 116 2PZ 0.22826 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 -0.23996 0.23677 -0.01093 0.00713 118 3PX 0.00000 0.00919 0.01294 0.17423 0.04008 119 3PY 0.00000 0.00839 0.02254 0.03855 0.18393 120 3PZ 0.22541 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 -0.06866 0.11166 0.14592 0.19585 122 2S 0.00000 -0.01074 0.03235 0.09285 0.12792 123 20 H 1S 0.00000 0.01161 -0.02381 0.03818 -0.01136 124 2S 0.00000 0.01384 -0.01813 0.04855 -0.00783 116 117 118 119 120 116 2PZ 0.25668 117 3S 0.00000 0.28082 118 3PX 0.00000 0.00419 0.09552 119 3PY 0.00000 0.01310 0.03952 0.11096 120 3PZ 0.25085 0.00000 0.00000 0.00000 0.24832 121 19 H 1S 0.00000 0.11536 0.09719 0.12841 0.00000 122 2S 0.00000 0.02961 0.05987 0.08043 0.00000 123 20 H 1S 0.00000 -0.00871 0.00772 -0.03381 0.00000 124 2S 0.00000 -0.00797 0.01298 -0.01836 0.00000 121 122 123 124 121 19 H 1S 0.22003 122 2S 0.12312 0.07539 123 20 H 1S -0.01242 -0.00038 0.22011 124 2S -0.00060 0.00432 0.12298 0.07508 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05186 2 2S -0.00314 0.24110 3 2PX 0.00000 0.00000 0.38429 4 2PY 0.00000 0.00000 0.00000 0.37144 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.25283 6 3S -0.04678 0.17921 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11354 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10287 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12977 10 2 C 1S 0.00000 -0.00055 -0.00219 -0.00046 0.00000 11 2S -0.00058 0.00943 0.02891 0.00596 0.00000 12 2PX -0.00221 0.02952 0.06157 0.01836 0.00000 13 2PY -0.00035 0.00489 0.01457 -0.00074 0.00000 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.01909 15 3S 0.00226 0.01419 0.02489 0.00929 0.00000 16 3PX -0.00100 0.02372 0.01239 0.00993 0.00000 17 3PY 0.00026 0.00920 0.00296 -0.01160 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.03855 19 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 2S 0.00000 -0.00004 -0.00020 0.00000 0.00000 21 2PX 0.00000 -0.00021 -0.00077 0.00001 0.00000 22 2PY 0.00000 -0.00001 -0.00003 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S -0.00001 -0.00156 -0.00220 0.00001 0.00000 25 3PX 0.00012 -0.00554 -0.00546 0.00080 0.00000 26 3PY -0.00003 0.00026 -0.00050 0.00108 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00044 28 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 2S 0.00000 0.00000 0.00000 0.00000 0.00000 30 2PX 0.00000 -0.00001 -0.00001 -0.00002 0.00000 31 2PY 0.00000 0.00000 -0.00002 0.00000 0.00000 32 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 33 3S 0.00000 0.00014 -0.00075 -0.00053 0.00000 34 3PX 0.00003 0.00080 0.00004 -0.00098 0.00000 35 3PY -0.00003 0.00044 -0.00068 0.00003 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00079 37 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 -0.00002 -0.00002 -0.00012 0.00000 39 2PX 0.00000 -0.00003 -0.00001 -0.00013 0.00000 40 2PY 0.00000 -0.00010 -0.00003 -0.00035 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 42 3S 0.00000 -0.00166 -0.00006 -0.00136 0.00000 43 3PX 0.00005 -0.00045 -0.00004 -0.00141 0.00000 44 3PY 0.00013 -0.00441 0.00071 -0.00436 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00066 46 6 C 1S 0.00000 -0.00032 -0.00001 -0.00164 0.00000 47 2S -0.00032 0.00631 0.00014 0.02595 0.00000 48 2PX -0.00001 0.00015 0.00059 0.00049 0.00000 49 2PY -0.00163 0.02568 0.00073 0.07773 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00968 51 3S 0.00108 0.01399 0.00061 0.03021 0.00000 52 3PX 0.00000 0.00116 -0.00685 0.00040 0.00000 53 3PY -0.00036 0.02149 0.00100 0.02764 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.02120 55 7 H 1S -0.00214 0.02833 0.06129 0.02892 0.00000 56 2S -0.00076 0.01164 0.02752 0.01191 0.00000 57 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S 0.00000 0.00001 0.00013 -0.00001 0.00000 63 3PX 0.00000 -0.00002 0.00014 -0.00002 0.00000 64 3PY 0.00000 0.00000 0.00002 0.00001 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 66 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00003 0.00001 0.00021 0.00000 77 11 H 1S 0.00000 -0.00011 -0.00012 -0.00038 0.00000 78 2S 0.00016 -0.00140 -0.00098 -0.00438 0.00000 79 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 86 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 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 15 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 16 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 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00001 0.00003 0.00002 0.00000 109 3PX 0.00000 0.00003 0.00007 0.00007 0.00000 110 3PY 0.00000 0.00000 0.00001 -0.00001 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 -0.00001 -0.00002 -0.00003 0.00000 114 2PX 0.00000 -0.00002 -0.00003 -0.00006 0.00000 115 2PY 0.00000 -0.00003 -0.00007 -0.00007 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00002 -0.00018 -0.00057 -0.00074 0.00000 118 3PX 0.00004 -0.00071 -0.00051 -0.00050 0.00000 119 3PY 0.00001 -0.00006 -0.00110 -0.00053 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00015 121 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00002 -0.00003 0.00002 0.00000 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.26461 7 3PX 0.00000 0.13620 8 3PY 0.00000 0.00000 0.10470 9 3PZ 0.00000 0.00000 0.00000 0.20974 10 2 C 1S -0.00007 -0.00150 0.00025 0.00000 2.05231 11 2S 0.02075 0.02832 -0.00180 0.00000 -0.00331 12 2PX 0.02690 0.01423 0.00687 0.00000 0.00000 13 2PY -0.00249 -0.00209 -0.00401 0.00000 0.00000 14 2PZ 0.00000 0.00000 0.00000 0.03973 0.00000 15 3S 0.01780 0.02271 0.00365 0.00000 -0.04537 16 3PX 0.01089 0.00000 0.00626 0.00000 0.00000 17 3PY -0.00574 -0.01200 -0.02733 0.00000 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.08683 0.00000 19 3 C 1S 0.00002 0.00015 0.00000 0.00000 0.00000 20 2S -0.00130 -0.00367 -0.00012 0.00000 -0.00049 21 2PX -0.00338 -0.00765 0.00022 0.00000 -0.00154 22 2PY -0.00016 -0.00045 0.00027 0.00000 -0.00077 23 2PZ 0.00000 0.00000 0.00000 -0.00044 0.00000 24 3S -0.00702 -0.00776 -0.00023 0.00000 0.00225 25 3PX -0.00897 -0.00601 0.00229 0.00000 -0.00236 26 3PY -0.00048 -0.00289 0.00362 0.00000 0.00053 27 3PZ 0.00000 0.00000 0.00000 -0.00373 0.00000 28 4 C 1S 0.00000 -0.00001 0.00002 0.00000 0.00000 29 2S 0.00019 0.00060 -0.00011 0.00000 0.00000 30 2PX -0.00090 -0.00039 -0.00080 0.00000 0.00000 31 2PY -0.00010 -0.00032 0.00004 0.00000 0.00000 32 2PZ 0.00000 0.00000 0.00000 -0.00084 0.00000 33 3S 0.00140 -0.00285 -0.00198 0.00000 0.00003 34 3PX -0.00180 -0.00214 -0.00554 0.00000 0.00018 35 3PY 0.00045 -0.00399 0.00002 0.00000 0.00011 36 3PZ 0.00000 0.00000 0.00000 -0.00628 0.00000 37 5 C 1S 0.00000 0.00000 0.00017 0.00000 0.00000 38 2S -0.00171 -0.00121 -0.00382 0.00000 0.00000 39 2PX -0.00050 -0.00005 -0.00165 0.00000 0.00000 40 2PY -0.00116 0.00048 -0.00397 0.00000 0.00000 41 2PZ 0.00000 0.00000 0.00000 -0.00080 0.00000 42 3S -0.00743 -0.00095 -0.00543 0.00000 -0.00001 43 3PX -0.00121 0.00069 -0.00419 0.00000 0.00000 44 3PY -0.00671 0.00514 -0.00626 0.00000 -0.00003 45 3PZ 0.00000 0.00000 0.00000 -0.00599 0.00000 46 6 C 1S 0.00116 -0.00002 -0.00069 0.00000 0.00000 47 2S 0.01533 -0.00094 0.02481 0.00000 0.00000 48 2PX -0.00007 -0.00554 -0.00044 0.00000 0.00000 49 2PY 0.03583 -0.00022 0.02986 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.02050 0.00000 51 3S 0.01688 -0.00020 0.02366 0.00000 0.00010 52 3PX 0.00060 -0.02599 -0.00066 0.00000 0.00010 53 3PY 0.03012 0.00048 0.00937 0.00000 0.00026 54 3PZ 0.00000 0.00000 0.00000 0.04264 0.00000 55 7 H 1S 0.03699 0.06530 0.03035 0.00000 0.00000 56 2S 0.01538 0.04215 0.01920 0.00000 0.00013 57 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00001 0.00006 0.00002 0.00000 0.00000 59 2PX 0.00006 0.00025 0.00005 0.00000 0.00000 60 2PY 0.00000 -0.00001 0.00001 0.00000 0.00000 61 2PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 62 3S 0.00023 0.00170 -0.00001 0.00000 -0.00006 63 3PX 0.00044 0.00262 0.00003 0.00000 -0.00001 64 3PY -0.00002 0.00006 0.00035 0.00000 0.00001 65 3PZ 0.00000 0.00000 0.00000 -0.00087 0.00000 66 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PX 0.00001 0.00000 0.00001 0.00000 0.00000 69 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.00006 0.00000 -0.00005 0.00000 0.00000 72 3PX 0.00008 -0.00011 0.00004 0.00000 0.00000 73 3PY 0.00002 0.00005 -0.00007 0.00000 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 75 10 H 1S 0.00000 -0.00003 0.00012 0.00000 0.00000 76 2S 0.00021 -0.00001 0.00167 0.00000 0.00000 77 11 H 1S -0.00142 -0.00318 -0.00137 0.00000 0.00000 78 2S -0.00516 -0.00373 -0.00619 0.00000 0.00000 79 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 86 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 87 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 88 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S -0.00001 -0.00003 0.00000 0.00000 0.00000 94 3PX -0.00003 -0.00011 0.00000 0.00000 0.00000 95 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 97 14 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 15 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 16 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 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00002 0.00000 0.00000 105 2PX 0.00002 0.00001 -0.00001 0.00000 0.00000 106 2PY 0.00002 0.00007 0.00002 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 108 3S -0.00002 0.00003 0.00030 0.00000 0.00008 109 3PX 0.00002 -0.00022 0.00046 0.00000 0.00022 110 3PY 0.00024 0.00047 0.00005 0.00000 0.00009 111 3PZ 0.00000 0.00000 0.00000 -0.00081 0.00000 112 18 C 1S -0.00005 -0.00011 0.00009 0.00000 0.00000 113 2S 0.00080 0.00134 -0.00150 0.00000 -0.00012 114 2PX 0.00036 0.00073 -0.00052 0.00000 -0.00009 115 2PY 0.00068 0.00121 -0.00223 0.00000 -0.00067 116 2PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 117 3S 0.00360 0.00248 -0.00470 0.00000 0.00036 118 3PX 0.00070 0.00074 0.00073 0.00000 0.00003 119 3PY 0.00232 0.00045 -0.00318 0.00000 -0.00076 120 3PZ 0.00000 0.00000 0.00000 -0.00161 0.00000 121 19 H 1S 0.00003 0.00004 0.00017 0.00000 0.00000 122 2S -0.00003 -0.00022 0.00148 0.00000 0.00007 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S -0.00001 -0.00002 -0.00001 0.00000 0.00000 11 12 13 14 15 11 2S 0.24487 12 2PX 0.00000 0.40618 13 2PY 0.00000 0.00000 0.34656 14 2PZ 0.00000 0.00000 0.00000 0.26825 15 3S 0.16990 0.00000 0.00000 0.00000 0.24843 16 3PX 0.00000 0.08250 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.13033 0.00000 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.13105 0.00000 19 3 C 1S -0.00049 -0.00151 -0.00079 0.00000 0.00126 20 2S 0.00878 0.02041 0.01071 0.00000 0.01088 21 2PX 0.02205 0.03443 0.03029 0.00000 0.01929 22 2PY 0.01060 0.02571 0.00362 0.00000 0.00784 23 2PZ 0.00000 0.00000 0.00000 0.01175 0.00000 24 3S 0.00954 0.02081 0.01247 0.00000 -0.00252 25 3PX 0.03431 0.00865 0.00902 0.00000 0.02175 26 3PY 0.00304 0.01235 -0.00836 0.00000 -0.00750 27 3PZ 0.00000 0.00000 0.00000 0.02179 0.00000 28 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 2S -0.00003 -0.00004 -0.00012 0.00000 -0.00054 30 2PX -0.00002 -0.00002 -0.00007 0.00000 0.00027 31 2PY -0.00016 -0.00015 -0.00036 0.00000 -0.00117 32 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 33 3S -0.00143 -0.00034 0.00032 0.00000 -0.00564 34 3PX -0.00275 -0.00028 0.00088 0.00000 -0.00121 35 3PY -0.00250 -0.00073 0.00018 0.00000 -0.00592 36 3PZ 0.00000 0.00000 0.00000 -0.00044 0.00000 37 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 -0.00001 0.00000 0.00033 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00002 40 2PY -0.00001 0.00000 -0.00006 0.00000 -0.00126 41 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 42 3S 0.00035 -0.00005 -0.00138 0.00000 0.00325 43 3PX 0.00004 -0.00010 0.00000 0.00000 0.00006 44 3PY 0.00099 -0.00004 -0.00204 0.00000 -0.00245 45 3PZ 0.00000 0.00000 0.00000 -0.00128 0.00000 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 47 2S -0.00003 -0.00007 -0.00011 0.00000 -0.00226 48 2PX -0.00005 -0.00006 -0.00007 0.00000 -0.00064 49 2PY -0.00016 -0.00024 -0.00026 0.00000 -0.00244 50 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 51 3S -0.00238 -0.00082 -0.00051 0.00000 -0.01100 52 3PX -0.00211 -0.00061 0.00149 0.00000 -0.00378 53 3PY -0.00394 -0.00231 -0.00242 0.00000 -0.00723 54 3PZ 0.00000 0.00000 0.00000 -0.00111 0.00000 55 7 H 1S -0.00014 -0.00064 0.00000 0.00000 -0.00065 56 2S -0.00142 -0.00666 0.00003 0.00000 -0.00207 57 8 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 58 2S -0.00011 -0.00036 0.00000 0.00000 -0.00034 59 2PX -0.00034 -0.00115 -0.00001 0.00000 -0.00307 60 2PY 0.00000 0.00000 -0.00007 0.00000 0.00004 61 2PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 62 3S 0.00003 -0.00342 -0.00003 0.00000 0.00253 63 3PX -0.00033 -0.00289 -0.00026 0.00000 0.00187 64 3PY -0.00012 -0.00010 -0.00054 0.00000 0.00012 65 3PZ 0.00000 0.00000 0.00000 -0.00146 0.00000 66 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 68 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 69 2PY 0.00000 0.00000 0.00000 0.00000 0.00005 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S -0.00001 0.00000 0.00005 0.00000 -0.00023 72 3PX 0.00001 0.00003 0.00011 0.00000 -0.00013 73 3PY -0.00002 -0.00002 0.00005 0.00000 0.00059 74 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 75 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 76 2S 0.00001 0.00000 0.00000 0.00000 0.00025 77 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 78 2S 0.00005 0.00015 0.00014 0.00000 0.00037 79 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 82 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S 0.00000 0.00001 0.00000 0.00000 0.00012 85 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 86 3PY 0.00000 0.00001 0.00000 0.00000 0.00001 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00010 91 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00001 0.00006 0.00000 0.00000 0.00008 94 3PX 0.00003 0.00022 0.00000 0.00000 0.00136 95 3PY 0.00002 0.00006 0.00000 0.00000 0.00001 96 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 97 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 99 15 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 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 -0.00005 103 17 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 104 2S -0.00005 -0.00014 -0.00007 0.00000 -0.00107 105 2PX -0.00010 -0.00016 -0.00035 0.00000 -0.00414 106 2PY -0.00009 -0.00024 0.00001 0.00000 -0.00014 107 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 108 3S -0.00185 -0.00233 -0.00196 0.00000 -0.00598 109 3PX -0.00307 -0.00189 -0.00473 0.00000 -0.01273 110 3PY -0.00164 -0.00100 -0.00068 0.00000 -0.00294 111 3PZ 0.00000 0.00000 0.00000 -0.00131 0.00000 112 18 C 1S -0.00012 -0.00004 -0.00071 0.00000 0.00118 113 2S 0.00351 0.00097 0.01497 0.00000 0.00232 114 2PX 0.00175 -0.00035 0.00842 0.00000 0.00562 115 2PY 0.01385 0.00389 0.04678 0.00000 0.02020 116 2PZ 0.00000 0.00000 0.00000 0.00272 0.00000 117 3S 0.00559 0.00079 0.02412 0.00000 -0.00584 118 3PX -0.00074 -0.00001 0.00493 0.00000 0.00422 119 3PY 0.01526 0.00134 0.02478 0.00000 0.02033 120 3PZ 0.00000 0.00000 0.00000 0.00555 0.00000 121 19 H 1S -0.00004 0.00000 -0.00021 0.00000 -0.00070 122 2S -0.00091 -0.00003 -0.00375 0.00000 -0.00176 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00005 124 2S 0.00004 0.00009 0.00010 0.00000 0.00059 16 17 18 19 20 16 3PX 0.08616 17 3PY 0.00000 0.19397 18 3PZ 0.00000 0.00000 0.20206 19 3 C 1S -0.00025 0.00013 0.00000 2.05370 20 2S 0.01103 0.00970 0.00000 -0.00319 0.24793 21 2PX 0.00382 0.01228 0.00000 0.00000 0.00000 22 2PY 0.00495 -0.00456 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.02061 0.00000 0.00000 24 3S 0.00692 0.01354 0.00000 -0.05086 0.17758 25 3PX -0.00564 -0.00690 0.00000 0.00000 0.00000 26 3PY -0.00978 -0.02953 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.04009 0.00000 0.00000 28 4 C 1S -0.00007 0.00014 0.00000 0.00000 -0.00052 29 2S 0.00100 -0.00339 0.00000 -0.00053 0.00897 30 2PX -0.00011 0.00176 0.00000 0.00000 0.00003 31 2PY 0.00000 -0.00367 0.00000 -0.00249 0.03281 32 2PZ 0.00000 0.00000 -0.00058 0.00000 0.00000 33 3S -0.00122 0.00251 0.00000 0.00170 0.01235 34 3PX 0.00105 0.01215 0.00000 0.00000 0.00000 35 3PY -0.00380 0.00250 0.00000 0.00063 0.02551 36 3PZ 0.00000 0.00000 -0.00349 0.00000 0.00000 37 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S -0.00001 0.00125 0.00000 0.00000 -0.00004 39 2PX -0.00016 0.00003 0.00000 0.00000 -0.00008 40 2PY -0.00003 -0.00123 0.00000 0.00000 -0.00012 41 2PZ 0.00000 0.00000 -0.00120 0.00000 0.00000 42 3S -0.00019 -0.00414 0.00000 0.00004 -0.00116 43 3PX -0.00103 -0.00004 0.00000 0.00010 -0.00079 44 3PY -0.00023 -0.01044 0.00000 0.00006 -0.00261 45 3PZ 0.00000 0.00000 -0.00935 0.00000 0.00000 46 6 C 1S 0.00002 0.00016 0.00000 0.00000 0.00000 47 2S -0.00139 -0.00506 0.00000 0.00000 -0.00001 48 2PX -0.00050 0.00041 0.00000 0.00000 -0.00001 49 2PY -0.00262 -0.00430 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 -0.00078 0.00000 0.00000 51 3S -0.00205 -0.00532 0.00000 0.00003 -0.00011 52 3PX -0.00023 0.00825 0.00000 0.00003 0.00019 53 3PY -0.00641 -0.00514 0.00000 0.00001 0.00001 54 3PZ 0.00000 0.00000 -0.00666 0.00000 0.00000 55 7 H 1S -0.00184 -0.00035 0.00000 0.00000 0.00000 56 2S -0.00847 -0.00032 0.00000 0.00000 0.00006 57 8 C 1S 0.00004 -0.00001 0.00000 0.00000 -0.00049 58 2S -0.00056 0.00010 0.00000 -0.00049 0.00880 59 2PX -0.00277 0.00011 0.00000 -0.00160 0.02165 60 2PY 0.00029 -0.00065 0.00000 -0.00068 0.00917 61 2PZ 0.00000 0.00000 -0.00146 0.00000 0.00000 62 3S 0.00254 -0.00015 0.00000 0.00121 0.01046 63 3PX 0.00669 -0.00048 0.00000 -0.00029 0.01260 64 3PY 0.00054 -0.00419 0.00000 0.00020 0.00739 65 3PZ 0.00000 0.00000 -0.00915 0.00000 0.00000 66 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00005 -0.00005 0.00000 0.00000 -0.00004 68 2PX 0.00004 -0.00005 0.00000 0.00000 -0.00006 69 2PY 0.00014 0.00004 0.00000 0.00000 -0.00013 70 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 71 3S 0.00026 0.00050 0.00000 0.00004 -0.00102 72 3PX -0.00001 0.00081 0.00000 0.00008 -0.00051 73 3PY 0.00085 0.00098 0.00000 0.00007 -0.00263 74 3PZ 0.00000 0.00000 0.00027 0.00000 0.00000 75 10 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 76 2S -0.00001 -0.00013 0.00000 0.00000 0.00006 77 11 H 1S 0.00013 -0.00003 0.00000 0.00000 0.00000 78 2S 0.00127 0.00098 0.00000 0.00000 0.00001 79 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00001 0.00001 0.00000 0.00000 0.00000 81 2PX 0.00002 0.00001 0.00000 0.00000 -0.00001 82 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S 0.00022 0.00006 0.00000 0.00002 -0.00012 85 3PX -0.00011 0.00008 0.00000 0.00003 0.00012 86 3PY 0.00022 -0.00007 0.00000 0.00001 0.00003 87 3PZ 0.00000 0.00000 0.00008 0.00000 0.00000 88 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S -0.00004 0.00000 0.00000 0.00000 -0.00003 90 2PX 0.00008 0.00002 0.00000 0.00000 -0.00016 91 2PY -0.00003 0.00001 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 93 3S 0.00024 -0.00003 0.00000 0.00002 -0.00106 94 3PX 0.00203 0.00014 0.00000 0.00012 -0.00326 95 3PY 0.00007 0.00024 0.00000 0.00000 -0.00002 96 3PZ 0.00000 0.00000 -0.00071 0.00000 0.00000 97 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00003 -0.00005 0.00000 0.00000 0.00006 99 15 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 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00010 0.00000 0.00000 0.00000 0.00005 103 17 C 1S 0.00001 0.00015 0.00000 0.00000 0.00000 104 2S -0.00146 -0.00312 0.00000 0.00000 -0.00005 105 2PX -0.00452 -0.00446 0.00000 0.00000 -0.00002 106 2PY 0.00326 -0.00009 0.00000 0.00000 -0.00019 107 2PZ 0.00000 0.00000 -0.00114 0.00000 0.00000 108 3S -0.00574 -0.01158 0.00000 0.00010 -0.00144 109 3PX -0.00702 -0.01517 0.00000 0.00000 -0.00018 110 3PY 0.00548 -0.00070 0.00000 0.00020 -0.00274 111 3PZ 0.00000 0.00000 -0.00772 0.00000 0.00000 112 18 C 1S -0.00051 -0.00289 0.00000 0.00000 0.00000 113 2S 0.00558 0.03346 0.00000 0.00000 -0.00005 114 2PX -0.01043 0.01261 0.00000 0.00000 -0.00002 115 2PY 0.00449 0.03848 0.00000 0.00000 -0.00020 116 2PZ 0.00000 0.00000 0.00649 0.00000 0.00000 117 3S 0.00535 0.04470 0.00000 0.00009 -0.00131 118 3PX -0.01694 0.00742 0.00000 -0.00001 -0.00011 119 3PY 0.00055 0.01683 0.00000 0.00019 -0.00252 120 3PZ 0.00000 0.00000 0.01033 0.00000 0.00000 121 19 H 1S -0.00028 -0.00338 0.00000 0.00000 0.00000 122 2S -0.00040 -0.01181 0.00000 0.00000 0.00006 123 20 H 1S 0.00000 0.00008 0.00000 0.00000 0.00000 124 2S 0.00025 0.00096 0.00000 0.00000 0.00006 21 22 23 24 25 21 2PX 0.39228 22 2PY 0.00000 0.39868 23 2PZ 0.00000 0.00000 0.28902 24 3S 0.00000 0.00000 0.00000 0.25552 25 3PX 0.12372 0.00000 0.00000 0.00000 0.17111 26 3PY 0.00000 0.12403 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.14107 0.00000 0.00000 28 4 C 1S 0.00000 -0.00237 0.00000 0.00189 0.00000 29 2S 0.00003 0.03244 0.00000 0.01412 0.00007 30 2PX 0.00150 0.00013 0.00000 0.00004 -0.01272 31 2PY 0.00011 0.09198 0.00000 0.03202 0.00005 32 2PZ 0.00000 0.00000 0.01439 0.00000 0.00000 33 3S 0.00001 0.02265 0.00000 0.01031 0.00002 34 3PX -0.00997 0.00003 0.00000 0.00002 -0.05530 35 3PY 0.00000 0.01982 0.00000 0.02279 -0.00005 36 3PZ 0.00000 0.00000 0.02758 0.00000 0.00000 37 5 C 1S 0.00000 0.00000 0.00000 -0.00003 0.00023 38 2S -0.00005 -0.00016 0.00000 -0.00142 -0.00357 39 2PX -0.00006 -0.00025 0.00000 -0.00073 -0.00143 40 2PY -0.00008 -0.00033 0.00000 -0.00115 0.00171 41 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 42 3S -0.00018 -0.00227 0.00000 -0.00549 -0.00245 43 3PX -0.00028 -0.00278 0.00000 -0.00151 -0.00034 44 3PY 0.00059 -0.00270 0.00000 -0.00414 0.00996 45 3PZ 0.00000 0.00000 -0.00111 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 47 2S -0.00002 0.00000 0.00000 0.00003 0.00165 48 2PX -0.00004 -0.00002 0.00000 -0.00122 0.00050 49 2PY -0.00003 0.00001 0.00000 -0.00031 -0.00034 50 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 51 3S -0.00109 -0.00023 0.00000 0.00104 0.00034 52 3PX -0.00011 -0.00049 0.00000 -0.00314 -0.00062 53 3PY -0.00073 0.00008 0.00000 -0.00087 -0.00282 54 3PZ 0.00000 0.00000 -0.00114 0.00000 0.00000 55 7 H 1S 0.00000 0.00000 0.00000 0.00002 -0.00002 56 2S 0.00030 0.00003 0.00000 0.00036 0.00154 57 8 C 1S -0.00166 -0.00064 0.00000 0.00224 -0.00212 58 2S 0.02399 0.00894 0.00000 0.00952 0.03428 59 2PX 0.04082 0.02312 0.00000 0.02189 0.01276 60 2PY 0.02789 0.00160 0.00000 0.01184 0.00872 61 2PZ 0.00000 0.00000 0.01263 0.00000 0.00000 62 3S 0.01957 0.00582 0.00000 -0.00433 0.01885 63 3PX 0.00546 0.00433 0.00000 0.00877 -0.00388 64 3PY 0.01093 -0.00484 0.00000 0.01217 -0.00572 65 3PZ 0.00000 0.00000 0.02306 0.00000 0.00000 66 9 C 1S 0.00000 0.00000 0.00000 -0.00004 0.00022 67 2S -0.00004 -0.00016 0.00000 -0.00125 -0.00312 68 2PX -0.00003 -0.00022 0.00000 -0.00058 -0.00082 69 2PY -0.00007 -0.00038 0.00000 -0.00119 0.00126 70 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 71 3S -0.00008 -0.00237 0.00000 -0.00497 -0.00207 72 3PX -0.00012 -0.00235 0.00000 -0.00104 0.00024 73 3PY 0.00055 -0.00311 0.00000 -0.00439 0.00885 74 3PZ 0.00000 0.00000 -0.00110 0.00000 0.00000 75 10 H 1S 0.00000 0.00000 0.00000 0.00001 -0.00011 76 2S 0.00004 0.00028 0.00000 0.00031 -0.00008 77 11 H 1S 0.00000 0.00000 0.00000 0.00001 0.00001 78 2S 0.00001 0.00000 0.00000 0.00029 -0.00021 79 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S -0.00001 0.00000 0.00000 0.00004 0.00153 81 2PX -0.00002 -0.00002 0.00000 -0.00100 0.00057 82 2PY -0.00003 0.00001 0.00000 -0.00035 -0.00036 83 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 84 3S -0.00092 -0.00026 0.00000 0.00088 0.00120 85 3PX 0.00003 -0.00058 0.00000 -0.00265 0.00051 86 3PY -0.00071 0.00013 0.00000 -0.00100 -0.00290 87 3PZ 0.00000 0.00000 -0.00110 0.00000 0.00000 88 13 C 1S 0.00000 0.00000 0.00000 -0.00001 0.00017 89 2S -0.00017 0.00000 0.00000 -0.00133 -0.00561 90 2PX -0.00066 -0.00001 0.00000 -0.00182 -0.00578 91 2PY 0.00000 0.00000 0.00000 0.00001 0.00035 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S -0.00311 -0.00005 0.00000 -0.00622 -0.01097 94 3PX -0.00717 -0.00015 0.00000 -0.00691 -0.00758 95 3PY 0.00013 0.00018 0.00000 -0.00006 0.00096 96 3PZ 0.00000 0.00000 -0.00039 0.00000 0.00000 97 14 H 1S 0.00000 0.00000 0.00000 0.00002 -0.00009 98 2S 0.00003 0.00029 0.00000 0.00033 -0.00010 99 15 H 1S 0.00000 0.00000 0.00000 0.00001 0.00001 100 2S 0.00001 0.00000 0.00000 0.00027 -0.00020 101 16 H 1S 0.00000 0.00000 0.00000 0.00002 -0.00001 102 2S 0.00027 0.00002 0.00000 0.00031 0.00153 103 17 C 1S 0.00000 0.00000 0.00000 0.00005 -0.00009 104 2S -0.00002 -0.00019 0.00000 -0.00169 0.00085 105 2PX 0.00001 -0.00006 0.00000 -0.00015 -0.00003 106 2PY -0.00016 -0.00054 0.00000 -0.00353 0.00106 107 2PZ 0.00000 0.00000 -0.00007 0.00000 0.00000 108 3S -0.00050 -0.00320 0.00000 -0.00650 0.00134 109 3PX -0.00016 0.00024 0.00000 -0.00011 -0.00138 110 3PY -0.00199 -0.00386 0.00000 -0.00958 -0.00093 111 3PZ 0.00000 0.00000 -0.00214 0.00000 0.00000 112 18 C 1S 0.00000 0.00000 0.00000 0.00004 -0.00010 113 2S -0.00001 -0.00020 0.00000 -0.00155 0.00088 114 2PX 0.00000 -0.00004 0.00000 -0.00010 0.00008 115 2PY -0.00012 -0.00059 0.00000 -0.00328 0.00130 116 2PZ 0.00000 0.00000 -0.00007 0.00000 0.00000 117 3S -0.00034 -0.00331 0.00000 -0.00525 0.00158 118 3PX -0.00024 0.00025 0.00000 0.00009 -0.00128 119 3PY -0.00154 -0.00410 0.00000 -0.00807 -0.00003 120 3PZ 0.00000 0.00000 -0.00231 0.00000 0.00000 121 19 H 1S 0.00000 0.00000 0.00000 0.00003 0.00001 122 2S 0.00005 0.00018 0.00000 0.00057 0.00001 123 20 H 1S 0.00000 0.00000 0.00000 0.00004 0.00001 124 2S 0.00006 0.00016 0.00000 0.00059 0.00005 26 27 28 29 30 26 3PY 0.19025 27 3PZ 0.00000 0.21717 28 4 C 1S -0.00217 0.00000 2.05163 29 2S 0.04531 0.00000 -0.00312 0.24665 30 2PX 0.00007 0.00000 0.00000 0.00000 0.38004 31 2PY 0.03321 0.00000 0.00000 0.00000 0.00000 32 2PZ 0.00000 0.02795 0.00000 0.00000 0.00000 33 3S 0.00729 0.00000 -0.04576 0.16124 0.00000 34 3PX -0.00004 0.00000 0.00000 0.00000 0.12779 35 3PY 0.00354 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00000 0.05771 0.00000 0.00000 0.00000 37 5 C 1S -0.00013 0.00000 0.00000 -0.00037 -0.00144 38 2S -0.00097 0.00000 -0.00035 0.00717 0.02225 39 2PX -0.00177 0.00000 -0.00150 0.02261 0.05038 40 2PY -0.00063 0.00000 -0.00032 0.00491 0.01549 41 2PZ 0.00000 -0.00083 0.00000 0.00000 0.00000 42 3S -0.00275 0.00000 0.00074 0.01032 0.01767 43 3PX -0.00702 0.00000 -0.00008 0.00924 0.01157 44 3PY -0.00064 0.00000 -0.00040 0.00880 0.00586 45 3PZ 0.00000 -0.00617 0.00000 0.00000 0.00000 46 6 C 1S -0.00001 0.00000 0.00000 0.00000 0.00000 47 2S 0.00059 0.00000 0.00000 -0.00002 -0.00015 48 2PX -0.00013 0.00000 0.00000 -0.00015 -0.00059 49 2PY 0.00011 0.00000 0.00000 0.00000 -0.00002 50 2PZ 0.00000 -0.00109 0.00000 0.00000 0.00000 51 3S 0.00040 0.00000 0.00005 -0.00160 -0.00169 52 3PX -0.00315 0.00000 0.00024 -0.00471 -0.00570 53 3PY -0.00020 0.00000 0.00001 -0.00002 -0.00023 54 3PZ 0.00000 -0.00786 0.00000 0.00000 0.00000 55 7 H 1S 0.00011 0.00000 0.00000 0.00000 0.00000 56 2S 0.00054 0.00000 0.00000 0.00000 0.00000 57 8 C 1S 0.00026 0.00000 0.00000 0.00000 0.00000 58 2S 0.00346 0.00000 0.00000 -0.00003 -0.00003 59 2PX 0.00982 0.00000 0.00000 -0.00005 -0.00003 60 2PY -0.01091 0.00000 0.00000 -0.00010 -0.00008 61 2PZ 0.00000 0.02477 0.00000 0.00000 0.00000 62 3S -0.00772 0.00000 -0.00001 -0.00035 0.00020 63 3PX -0.00943 0.00000 -0.00007 0.00105 -0.00027 64 3PY -0.03315 0.00000 0.00013 -0.00319 0.00168 65 3PZ 0.00000 0.04794 0.00000 0.00000 0.00000 66 9 C 1S -0.00014 0.00000 0.00000 -0.00036 -0.00134 67 2S -0.00101 0.00000 -0.00035 0.00722 0.02088 68 2PX -0.00200 0.00000 -0.00137 0.02074 0.04149 69 2PY -0.00031 0.00000 -0.00042 0.00653 0.01917 70 2PZ 0.00000 -0.00088 0.00000 0.00000 0.00000 71 3S -0.00237 0.00000 0.00076 0.00941 0.01548 72 3PX -0.00659 0.00000 -0.00005 0.00776 0.00856 73 3PY 0.00017 0.00000 -0.00041 0.00981 0.00656 74 3PZ 0.00000 -0.00671 0.00000 0.00000 0.00000 75 10 H 1S 0.00012 0.00000 0.00000 -0.00011 -0.00022 76 2S 0.00187 0.00000 0.00013 -0.00144 -0.00262 77 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S -0.00008 0.00000 0.00000 0.00005 0.00025 79 12 C 1S -0.00002 0.00000 0.00000 0.00000 0.00000 80 2S 0.00073 0.00000 0.00000 -0.00002 -0.00012 81 2PX -0.00007 0.00000 0.00000 -0.00012 -0.00050 82 2PY 0.00017 0.00000 0.00000 0.00000 0.00000 83 2PZ 0.00000 -0.00105 0.00000 0.00000 0.00000 84 3S 0.00095 0.00000 0.00004 -0.00135 -0.00157 85 3PX -0.00325 0.00000 0.00022 -0.00422 -0.00529 86 3PY 0.00020 0.00000 0.00000 0.00000 -0.00005 87 3PZ 0.00000 -0.00798 0.00000 0.00000 0.00000 88 13 C 1S -0.00002 0.00000 0.00000 0.00000 0.00000 89 2S 0.00015 0.00000 0.00000 0.00000 -0.00001 90 2PX -0.00011 0.00000 0.00000 0.00000 -0.00001 91 2PY 0.00118 0.00000 0.00000 0.00000 -0.00001 92 2PZ 0.00000 -0.00036 0.00000 0.00000 0.00000 93 3S -0.00001 0.00000 0.00000 0.00015 -0.00082 94 3PX -0.00098 0.00000 -0.00001 0.00053 -0.00045 95 3PY 0.00330 0.00000 0.00001 -0.00009 -0.00062 96 3PZ 0.00000 -0.00310 0.00000 0.00000 0.00000 97 14 H 1S 0.00010 0.00000 0.00000 -0.00011 -0.00019 98 2S 0.00176 0.00000 0.00014 -0.00152 -0.00226 99 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00010 0.00000 0.00000 0.00004 0.00021 101 16 H 1S 0.00007 0.00000 0.00000 0.00000 0.00000 102 2S 0.00032 0.00000 0.00000 0.00000 0.00000 103 17 C 1S 0.00060 0.00000 0.00000 0.00000 0.00000 104 2S -0.00475 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00523 0.00000 0.00000 0.00000 0.00000 106 2PY -0.01056 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 -0.00184 0.00000 0.00000 0.00000 108 3S -0.01160 0.00000 0.00000 0.00001 0.00001 109 3PX 0.00996 0.00000 0.00000 -0.00001 0.00000 110 3PY -0.01261 0.00000 0.00000 0.00002 0.00003 111 3PZ 0.00000 -0.01141 0.00000 0.00000 0.00000 112 18 C 1S 0.00059 0.00000 0.00000 0.00000 0.00000 113 2S -0.00450 0.00000 0.00000 0.00000 0.00000 114 2PX 0.00466 0.00000 0.00000 0.00000 0.00000 115 2PY -0.00957 0.00000 0.00000 0.00000 0.00000 116 2PZ 0.00000 -0.00201 0.00000 0.00000 0.00000 117 3S -0.01037 0.00000 0.00000 0.00001 0.00001 118 3PX 0.00882 0.00000 0.00000 0.00000 0.00000 119 3PY -0.01058 0.00000 0.00000 0.00002 0.00002 120 3PZ 0.00000 -0.01236 0.00000 0.00000 0.00000 121 19 H 1S -0.00011 0.00000 0.00000 0.00000 0.00000 122 2S 0.00015 0.00000 0.00000 0.00000 0.00000 123 20 H 1S -0.00009 0.00000 0.00000 0.00000 0.00000 124 2S 0.00023 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 2PY 0.39222 32 2PZ 0.00000 0.26463 33 3S 0.00000 0.00000 0.23736 34 3PX 0.00000 0.00000 0.00000 0.18260 35 3PY 0.08680 0.00000 0.00000 0.00000 0.09068 36 3PZ 0.00000 0.12591 0.00000 0.00000 0.00000 37 5 C 1S -0.00037 0.00000 0.00208 -0.00173 -0.00085 38 2S 0.00567 0.00000 0.00815 0.03646 0.00399 39 2PX 0.01798 0.00000 0.02846 0.02196 0.00981 40 2PY -0.00056 0.00000 0.00372 0.00210 -0.00832 41 2PZ 0.00000 0.00975 0.00000 0.00000 0.00000 42 3S 0.00736 0.00000 -0.00119 0.01894 0.00542 43 3PX 0.00936 0.00000 0.01716 0.00161 0.00503 44 3PY -0.00622 0.00000 0.00645 -0.00641 -0.02251 45 3PZ 0.00000 0.02015 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 0.00001 0.00013 0.00001 47 2S 0.00000 0.00000 -0.00194 -0.00599 -0.00020 48 2PX 0.00001 0.00000 -0.00282 -0.00654 0.00017 49 2PY 0.00000 0.00000 -0.00004 -0.00036 0.00045 50 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 51 3S 0.00003 0.00000 -0.00792 -0.00932 -0.00020 52 3PX 0.00023 0.00000 -0.00901 -0.00865 0.00123 53 3PY 0.00044 0.00000 0.00009 -0.00118 0.00208 54 3PZ 0.00000 -0.00080 0.00000 0.00000 0.00000 55 7 H 1S 0.00000 0.00000 0.00001 0.00001 0.00001 56 2S 0.00000 0.00000 0.00023 -0.00011 0.00007 57 8 C 1S 0.00000 0.00000 0.00002 0.00019 0.00004 58 2S -0.00014 0.00000 -0.00119 -0.00300 -0.00162 59 2PX -0.00017 0.00000 -0.00044 -0.00081 -0.00073 60 2PY -0.00031 0.00000 0.00049 0.00116 0.00062 61 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 62 3S -0.00107 0.00000 -0.00496 -0.00161 -0.00487 63 3PX 0.00013 0.00000 -0.00124 0.00027 -0.00348 64 3PY -0.00344 0.00000 0.00242 0.01310 0.00208 65 3PZ 0.00000 -0.00058 0.00000 0.00000 0.00000 66 9 C 1S -0.00047 0.00000 0.00206 -0.00147 -0.00117 67 2S 0.00731 0.00000 0.00792 0.03377 0.00674 68 2PX 0.02151 0.00000 0.02688 0.01796 0.01158 69 2PY 0.00060 0.00000 0.00580 0.00366 -0.00788 70 2PZ 0.00000 0.01058 0.00000 0.00000 0.00000 71 3S 0.00861 0.00000 -0.00395 0.01535 0.00735 72 3PX 0.01042 0.00000 0.01612 -0.00039 0.00511 73 3PY -0.00536 0.00000 0.00771 -0.00734 -0.02037 74 3PZ 0.00000 0.02269 0.00000 0.00000 0.00000 75 10 H 1S -0.00030 0.00000 -0.00166 0.00216 -0.00653 76 2S -0.00356 0.00000 -0.00507 -0.00164 -0.01180 77 11 H 1S 0.00000 0.00000 0.00002 0.00008 0.00002 78 2S 0.00000 0.00000 0.00049 0.00194 0.00008 79 12 C 1S 0.00000 0.00000 0.00001 0.00018 0.00000 80 2S 0.00000 0.00000 -0.00175 -0.00610 -0.00004 81 2PX 0.00000 0.00000 -0.00256 -0.00674 0.00003 82 2PY 0.00000 0.00000 -0.00001 -0.00008 0.00045 83 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 84 3S 0.00001 0.00000 -0.00768 -0.01123 -0.00006 85 3PX 0.00005 0.00000 -0.00863 -0.00971 0.00024 86 3PY 0.00037 0.00000 0.00002 -0.00027 0.00192 87 3PZ 0.00000 -0.00069 0.00000 0.00000 0.00000 88 13 C 1S 0.00000 0.00000 0.00000 0.00001 -0.00003 89 2S 0.00000 0.00000 0.00018 0.00095 0.00042 90 2PX -0.00001 0.00000 -0.00065 0.00005 -0.00042 91 2PY 0.00000 0.00000 -0.00041 -0.00086 0.00003 92 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 93 3S -0.00005 0.00000 0.00161 -0.00075 0.00088 94 3PX -0.00027 0.00000 -0.00237 -0.00234 -0.00298 95 3PY 0.00004 0.00000 -0.00147 -0.00455 0.00009 96 3PZ 0.00000 -0.00080 0.00000 0.00000 0.00000 97 14 H 1S -0.00034 0.00000 -0.00184 0.00212 -0.00696 98 2S -0.00404 0.00000 -0.00561 -0.00116 -0.01333 99 15 H 1S 0.00000 0.00000 0.00002 0.00005 0.00003 100 2S 0.00001 0.00000 0.00043 0.00170 0.00013 101 16 H 1S 0.00000 0.00000 0.00001 0.00001 0.00001 102 2S 0.00000 0.00000 0.00020 -0.00012 0.00005 103 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 -0.00002 0.00002 105 2PX 0.00000 0.00000 0.00002 0.00000 0.00007 106 2PY 0.00000 0.00000 -0.00001 -0.00007 0.00006 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00005 0.00000 -0.00002 -0.00008 0.00046 109 3PX -0.00002 0.00000 0.00021 0.00007 0.00044 110 3PY 0.00014 0.00000 -0.00003 -0.00020 0.00091 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 -0.00001 0.00002 114 2PX 0.00000 0.00000 0.00002 0.00000 0.00005 115 2PY 0.00000 0.00000 -0.00001 -0.00005 0.00008 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00006 0.00000 -0.00002 -0.00007 0.00052 118 3PX -0.00001 0.00000 0.00016 0.00011 0.00032 119 3PY 0.00016 0.00000 0.00004 -0.00019 0.00114 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 -0.00002 0.00001 -0.00007 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 -0.00002 0.00001 -0.00007 36 37 38 39 40 36 3PZ 0.18846 37 5 C 1S 0.00000 2.05155 38 2S 0.00000 -0.00319 0.24040 39 2PX 0.00000 0.00000 0.00000 0.37862 40 2PY 0.00000 0.00000 0.00000 0.00000 0.36836 41 2PZ 0.01933 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 -0.04510 0.17625 0.00000 0.00000 43 3PX 0.00000 0.00000 0.00000 0.07609 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.13277 45 3PZ 0.03926 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 -0.00044 -0.00140 -0.00070 47 2S 0.00000 -0.00043 0.00776 0.01995 0.01034 48 2PX 0.00000 -0.00142 0.02053 0.03207 0.02511 49 2PY 0.00000 -0.00067 0.00946 0.02562 0.00331 50 2PZ -0.00078 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00109 0.01650 0.02328 0.00768 52 3PX 0.00000 -0.00014 0.02294 0.00732 0.00545 53 3PY 0.00000 -0.00013 0.00068 0.01000 -0.00327 54 3PZ -0.00570 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00000 0.00003 0.00008 0.00013 57 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PZ -0.00051 0.00000 0.00000 0.00000 0.00000 62 3S 0.00000 0.00000 -0.00001 -0.00001 0.00005 63 3PX 0.00000 0.00000 0.00005 0.00005 0.00013 64 3PY 0.00000 0.00000 -0.00005 -0.00005 0.00004 65 3PZ -0.00404 0.00000 0.00000 0.00000 0.00000 66 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00000 -0.00002 -0.00010 0.00000 68 2PX 0.00000 0.00000 -0.00010 -0.00042 0.00000 69 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 70 2PZ 0.02219 0.00000 0.00000 0.00000 0.00000 71 3S 0.00000 -0.00001 0.00033 -0.00087 0.00000 72 3PX 0.00000 0.00010 -0.00103 -0.00299 0.00011 73 3PY 0.00000 -0.00001 0.00010 0.00011 -0.00002 74 3PZ 0.04721 0.00000 0.00000 0.00000 0.00000 75 10 H 1S 0.00000 -0.00214 0.02824 0.00065 0.08932 76 2S 0.00000 -0.00067 0.01134 0.00041 0.03954 77 11 H 1S 0.00000 0.00000 -0.00015 -0.00053 -0.00002 78 2S 0.00000 0.00019 -0.00178 -0.00527 -0.00029 79 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PZ -0.00063 0.00000 0.00000 0.00000 0.00000 84 3S 0.00000 0.00000 0.00000 0.00001 0.00000 85 3PX 0.00000 0.00000 0.00000 0.00008 0.00000 86 3PY 0.00000 0.00000 0.00001 0.00002 0.00000 87 3PZ -0.00476 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ -0.00076 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PZ -0.00635 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 98 2S 0.00000 0.00000 0.00001 -0.00024 0.00009 99 15 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 16 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 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ -0.00012 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 120 3PZ -0.00010 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 2PZ 0.25619 42 3S 0.00000 0.24744 43 3PX 0.00000 0.00000 0.05478 44 3PY 0.00000 0.00000 0.00000 0.16860 45 3PZ 0.13440 0.00000 0.00000 0.00000 0.22169 46 6 C 1S 0.00000 0.00140 -0.00079 -0.00002 0.00000 47 2S 0.00000 0.01698 0.01082 0.01538 0.00000 48 2PX 0.00000 0.02167 0.00532 0.00901 0.00000 49 2PY 0.00000 0.01278 0.01108 -0.00597 0.00000 50 2PZ 0.01712 0.00000 0.00000 0.00000 0.03887 51 3S 0.00000 0.01928 0.01380 0.00910 0.00000 52 3PX 0.00000 0.02085 -0.00395 -0.00528 0.00000 53 3PY 0.00000 0.00524 0.00499 -0.01558 0.00000 54 3PZ 0.03953 0.00000 0.00000 0.00000 0.09224 55 7 H 1S 0.00000 -0.00001 0.00008 -0.00003 0.00000 56 2S 0.00000 0.00009 0.00064 0.00075 0.00000 57 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 -0.00001 0.00001 -0.00002 0.00000 59 2PX 0.00000 -0.00001 0.00003 -0.00002 0.00000 60 2PY 0.00000 0.00005 0.00013 0.00003 0.00000 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 62 3S 0.00000 -0.00022 -0.00006 0.00057 0.00000 63 3PX 0.00000 0.00023 0.00005 0.00081 0.00000 64 3PY 0.00000 0.00046 0.00097 0.00075 0.00000 65 3PZ 0.00001 0.00000 0.00000 0.00000 0.00027 66 9 C 1S 0.00000 -0.00001 0.00010 0.00001 0.00000 67 2S 0.00000 0.00023 -0.00096 -0.00010 0.00000 68 2PX 0.00000 -0.00067 -0.00236 -0.00013 0.00000 69 2PY 0.00000 -0.00001 -0.00013 0.00006 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00029 71 3S 0.00000 0.00209 -0.00233 -0.00010 0.00000 72 3PX 0.00000 -0.00195 -0.00286 0.00013 0.00000 73 3PY 0.00000 0.00009 -0.00019 -0.00061 0.00000 74 3PZ -0.00029 0.00000 0.00000 0.00000 -0.00303 75 10 H 1S 0.00000 0.04044 0.00046 0.09353 0.00000 76 2S 0.00000 0.01940 0.00036 0.06102 0.00000 77 11 H 1S 0.00000 -0.00136 -0.00478 0.00083 0.00000 78 2S 0.00000 -0.00493 -0.00962 0.00056 0.00000 79 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 81 2PX 0.00000 0.00003 0.00006 0.00000 0.00000 82 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 84 3S 0.00000 -0.00011 -0.00009 -0.00001 0.00000 85 3PX 0.00000 0.00034 0.00100 0.00000 0.00000 86 3PY 0.00000 0.00002 0.00007 0.00005 0.00000 87 3PZ -0.00002 0.00000 0.00000 0.00000 -0.00049 88 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00006 0.00010 0.00002 0.00000 94 3PX 0.00000 0.00000 -0.00008 0.00003 0.00000 95 3PY 0.00000 -0.00004 0.00002 -0.00004 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 97 14 H 1S 0.00000 0.00004 0.00035 -0.00012 0.00000 98 2S 0.00000 0.00034 0.00088 0.00063 0.00000 99 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00002 -0.00004 0.00000 0.00000 101 16 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 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 -0.00002 -0.00002 -0.00004 0.00000 109 3PX 0.00000 -0.00001 0.00001 -0.00004 0.00000 110 3PY 0.00000 -0.00006 -0.00006 -0.00010 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00005 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PY 0.00000 0.00001 0.00000 0.00002 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00007 0.00001 0.00006 0.00000 118 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 119 3PY 0.00000 0.00022 0.00003 0.00019 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 121 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 6 C 1S 2.05132 47 2S -0.00301 0.23656 48 2PX 0.00000 0.00000 0.37203 49 2PY 0.00000 0.00000 0.00000 0.36756 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.25848 51 3S -0.04606 0.18575 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.11955 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.09172 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.13689 55 7 H 1S 0.00000 -0.00011 -0.00005 -0.00038 0.00000 56 2S 0.00015 -0.00129 -0.00037 -0.00415 0.00000 57 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S 0.00000 0.00000 0.00001 0.00000 0.00000 63 3PX 0.00000 0.00001 0.00002 0.00001 0.00000 64 3PY 0.00000 0.00001 0.00001 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.00000 0.00000 0.00004 0.00000 0.00000 72 3PX 0.00000 -0.00001 0.00008 0.00000 0.00000 73 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 75 10 H 1S 0.00000 -0.00015 -0.00014 -0.00037 0.00000 76 2S 0.00018 -0.00170 -0.00156 -0.00340 0.00000 77 11 H 1S -0.00213 0.02806 0.07403 0.01647 0.00000 78 2S -0.00079 0.01251 0.03358 0.00747 0.00000 79 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 86 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 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 15 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 16 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 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00000 0.00001 0.00002 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 119 3PY 0.00000 0.00001 0.00002 0.00006 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.26449 52 3PX 0.00000 0.14054 53 3PY 0.00000 0.00000 0.08179 54 3PZ 0.00000 0.00000 0.00000 0.22768 55 7 H 1S -0.00061 -0.00242 -0.00196 0.00000 0.22229 56 2S -0.00218 -0.00290 -0.00610 0.00000 0.08128 57 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PX 0.00001 0.00000 0.00001 0.00000 0.00000 60 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S 0.00011 -0.00001 0.00001 0.00000 0.00000 63 3PX 0.00023 -0.00013 0.00024 0.00000 0.00000 64 3PY 0.00004 0.00007 -0.00006 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00009 0.00000 66 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00000 0.00001 0.00000 0.00000 68 2PX 0.00001 0.00007 0.00004 0.00000 0.00000 69 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 71 3S -0.00009 0.00039 0.00003 0.00000 0.00000 72 3PX -0.00004 0.00108 0.00014 0.00000 0.00000 73 3PY -0.00001 0.00003 0.00004 0.00000 0.00000 74 3PZ 0.00000 0.00000 0.00000 -0.00061 0.00000 75 10 H 1S -0.00060 0.00173 -0.00568 0.00000 0.00000 76 2S -0.00237 0.00044 -0.00899 0.00000 0.00000 77 11 H 1S 0.04229 0.07428 0.01633 0.00000 -0.00001 78 2S 0.02112 0.04989 0.01127 0.00000 -0.00020 79 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 85 3PX -0.00001 -0.00005 0.00000 0.00000 0.00000 86 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 97 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00002 0.00004 -0.00001 0.00000 0.00000 99 15 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 16 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 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 109 3PX -0.00002 0.00001 -0.00008 0.00000 0.00000 110 3PY 0.00000 -0.00001 0.00001 0.00000 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S -0.00001 -0.00001 0.00001 0.00000 0.00000 114 2PX 0.00000 -0.00001 0.00004 0.00000 0.00000 115 2PY 0.00000 -0.00003 0.00004 0.00000 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S -0.00008 -0.00003 0.00026 0.00000 -0.00003 118 3PX 0.00000 -0.00003 0.00040 0.00000 -0.00009 119 3PY -0.00001 -0.00002 0.00050 0.00000 -0.00002 120 3PZ 0.00000 0.00000 0.00000 -0.00010 0.00000 121 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00001 0.00001 0.00001 0.00000 0.00008 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 2S 0.07634 57 8 C 1S 0.00000 2.05175 58 2S 0.00000 -0.00324 0.24297 59 2PX 0.00000 0.00000 0.00000 0.39618 60 2PY 0.00000 0.00000 0.00000 0.00000 0.34452 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S -0.00006 -0.04528 0.17489 0.00000 0.00000 63 3PX -0.00013 0.00000 0.00000 0.08545 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.12879 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 68 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PY 0.00000 0.00000 -0.00001 0.00000 -0.00005 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.00000 -0.00001 0.00029 -0.00001 -0.00126 72 3PX 0.00000 0.00000 0.00001 -0.00011 0.00000 73 3PY 0.00000 -0.00002 0.00087 -0.00001 -0.00196 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S -0.00008 0.00000 0.00000 0.00000 0.00000 77 11 H 1S -0.00024 0.00000 0.00000 0.00000 0.00000 78 2S -0.00035 0.00000 0.00000 0.00000 0.00000 79 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00000 -0.00003 -0.00005 -0.00010 81 2PX 0.00000 0.00000 -0.00003 -0.00003 -0.00005 82 2PY 0.00000 0.00000 -0.00014 -0.00020 -0.00026 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S 0.00000 0.00009 -0.00208 -0.00068 -0.00066 85 3PX 0.00000 0.00008 -0.00167 -0.00042 0.00124 86 3PY 0.00000 0.00025 -0.00384 -0.00207 -0.00250 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00000 0.00000 -0.00041 -0.00162 -0.00035 89 2S 0.00000 -0.00040 0.00756 0.02401 0.00533 90 2PX 0.00000 -0.00160 0.02338 0.04989 0.01571 91 2PY 0.00000 -0.00045 0.00642 0.01974 -0.00027 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 -0.00007 0.01723 0.02478 -0.00133 94 3PX 0.00000 -0.00149 0.02591 0.01371 -0.00064 95 3PY 0.00000 0.00019 -0.00111 0.00885 -0.00310 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00004 0.00012 0.00014 101 16 H 1S 0.00000 0.00000 -0.00011 -0.00053 0.00000 102 2S 0.00000 0.00011 -0.00123 -0.00608 -0.00003 103 17 C 1S 0.00000 0.00000 -0.00013 -0.00003 -0.00073 104 2S 0.00000 -0.00012 0.00352 0.00059 0.01531 105 2PX 0.00000 -0.00007 0.00129 -0.00016 0.00627 106 2PY 0.00000 -0.00070 0.01456 0.00237 0.05019 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.00002 0.00023 0.00693 -0.00006 0.02511 109 3PX 0.00004 0.00006 -0.00103 0.00017 0.00363 110 3PY 0.00000 -0.00097 0.01694 -0.00007 0.02703 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00006 0.00000 -0.00005 -0.00013 -0.00008 114 2PX -0.00004 0.00000 -0.00009 -0.00010 -0.00036 115 2PY -0.00007 0.00000 -0.00011 -0.00025 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00036 0.00009 -0.00203 -0.00196 -0.00222 118 3PX 0.00020 0.00022 -0.00297 -0.00138 -0.00488 119 3PY -0.00021 0.00011 -0.00203 -0.00093 -0.00109 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00007 0.00000 0.00000 0.00000 0.00000 122 2S 0.00057 0.00000 0.00004 0.00008 0.00010 123 20 H 1S 0.00000 0.00000 -0.00004 0.00000 -0.00021 124 2S 0.00000 0.00007 -0.00085 -0.00006 -0.00370 61 62 63 64 65 61 2PZ 0.26436 62 3S 0.00000 0.26137 63 3PX 0.00000 0.00000 0.08776 64 3PY 0.00000 0.00000 0.00000 0.18634 65 3PZ 0.13136 0.00000 0.00000 0.00000 0.20604 66 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00030 0.00000 0.00113 0.00000 68 2PX 0.00000 0.00000 -0.00016 0.00001 0.00000 69 2PY 0.00000 -0.00110 0.00000 -0.00122 0.00000 70 2PZ -0.00001 0.00000 0.00000 0.00000 -0.00117 71 3S 0.00000 0.00304 -0.00003 -0.00357 0.00000 72 3PX 0.00000 0.00001 -0.00104 0.00001 0.00000 73 3PY 0.00000 -0.00205 -0.00003 -0.01007 0.00000 74 3PZ -0.00125 0.00000 0.00000 0.00000 -0.00948 75 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 -0.00003 -0.00004 -0.00005 0.00000 77 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 12 C 1S 0.00000 0.00002 0.00003 0.00016 0.00000 80 2S 0.00000 -0.00198 -0.00114 -0.00488 0.00000 81 2PX 0.00000 -0.00047 -0.00031 0.00041 0.00000 82 2PY 0.00000 -0.00235 -0.00249 -0.00430 0.00000 83 2PZ -0.00001 0.00000 0.00000 0.00000 -0.00069 84 3S 0.00000 -0.01029 -0.00220 -0.00645 0.00000 85 3PX 0.00000 -0.00358 -0.00006 0.00691 0.00000 86 3PY 0.00000 -0.00757 -0.00621 -0.00546 0.00000 87 3PZ -0.00102 0.00000 0.00000 0.00000 -0.00626 88 13 C 1S 0.00000 0.00175 -0.00141 -0.00003 0.00000 89 2S 0.00000 0.01306 0.02341 0.01173 0.00000 90 2PX 0.00000 0.02323 0.01298 0.00520 0.00000 91 2PY 0.00000 0.01066 0.01221 -0.01015 0.00000 92 2PZ 0.01535 0.00000 0.00000 0.00000 0.03421 93 3S 0.00000 0.01749 0.01573 -0.00171 0.00000 94 3PX 0.00000 0.02446 0.00027 -0.01032 0.00000 95 3PY 0.00000 0.00451 0.00748 -0.02162 0.00000 96 3PZ 0.03544 0.00000 0.00000 0.00000 0.08073 97 14 H 1S 0.00000 0.00001 0.00000 0.00002 0.00000 98 2S 0.00000 0.00023 0.00000 -0.00009 0.00000 99 15 H 1S 0.00000 0.00002 0.00012 -0.00001 0.00000 100 2S 0.00000 0.00036 0.00115 0.00106 0.00000 101 16 H 1S 0.00000 -0.00081 -0.00263 0.00022 0.00000 102 2S 0.00000 -0.00245 -0.00955 0.00018 0.00000 103 17 C 1S 0.00000 0.00102 -0.00037 -0.00269 0.00000 104 2S 0.00000 0.00359 0.00418 0.03260 0.00000 105 2PX 0.00000 0.00463 -0.01003 0.00972 0.00000 106 2PY 0.00000 0.02292 0.00330 0.04038 0.00000 107 2PZ 0.00280 0.00000 0.00000 0.00000 0.00666 108 3S 0.00000 -0.00076 0.00373 0.04462 0.00000 109 3PX 0.00000 0.00321 -0.01688 0.00583 0.00000 110 3PY 0.00000 0.02481 0.00006 0.01844 0.00000 111 3PZ 0.00597 0.00000 0.00000 0.00000 0.01098 112 18 C 1S 0.00000 -0.00002 0.00000 0.00018 0.00000 113 2S 0.00000 -0.00107 -0.00138 -0.00348 0.00000 114 2PX 0.00000 -0.00402 -0.00380 -0.00475 0.00000 115 2PY 0.00000 -0.00025 0.00264 -0.00031 0.00000 116 2PZ -0.00003 0.00000 0.00000 0.00000 -0.00118 117 3S 0.00000 -0.00675 -0.00512 -0.01274 0.00000 118 3PX 0.00000 -0.01254 -0.00557 -0.01557 0.00000 119 3PY 0.00000 -0.00398 0.00456 -0.00146 0.00000 120 3PZ -0.00133 0.00000 0.00000 0.00000 -0.00806 121 19 H 1S 0.00000 0.00005 0.00000 0.00009 0.00000 122 2S 0.00000 0.00057 0.00025 0.00105 0.00000 123 20 H 1S 0.00000 -0.00067 -0.00051 -0.00298 0.00000 124 2S 0.00000 -0.00173 -0.00072 -0.01070 0.00000 66 67 68 69 70 66 9 C 1S 2.05111 67 2S -0.00313 0.23825 68 2PX 0.00000 0.00000 0.37074 69 2PY 0.00000 0.00000 0.00000 0.36496 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.25293 71 3S -0.04467 0.18011 0.00000 0.00000 0.00000 72 3PX 0.00000 0.00000 0.07765 0.00000 0.00000 73 3PY 0.00000 0.00000 0.00000 0.13028 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.13549 75 10 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 76 2S 0.00000 0.00001 -0.00023 0.00008 0.00000 77 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 12 C 1S 0.00000 -0.00031 -0.00118 -0.00043 0.00000 80 2S -0.00031 0.00612 0.01857 0.00710 0.00000 81 2PX -0.00119 0.01896 0.03699 0.01954 0.00000 82 2PY -0.00042 0.00646 0.02012 0.00122 0.00000 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.01376 84 3S 0.00077 0.01482 0.02439 0.00609 0.00000 85 3PX -0.00040 0.02322 0.01245 0.00517 0.00000 86 3PY -0.00013 -0.00021 0.00910 -0.00339 0.00000 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.03514 88 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 -0.00001 -0.00003 -0.00008 0.00000 90 2PX 0.00000 -0.00002 -0.00002 -0.00003 0.00000 91 2PY 0.00000 -0.00009 -0.00014 -0.00025 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 93 3S 0.00001 -0.00152 -0.00059 -0.00097 0.00000 94 3PX 0.00002 -0.00146 -0.00031 0.00034 0.00000 95 3PY 0.00015 -0.00319 -0.00179 -0.00316 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00074 97 14 H 1S -0.00216 0.02858 0.00003 0.08986 0.00000 98 2S -0.00071 0.01197 0.00004 0.04006 0.00000 99 15 H 1S 0.00000 -0.00012 -0.00046 -0.00001 0.00000 100 2S 0.00016 -0.00150 -0.00495 -0.00014 0.00000 101 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00002 0.00009 0.00010 0.00000 103 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 3S 0.25790 72 3PX 0.00000 0.05753 73 3PY 0.00000 0.00000 0.16239 74 3PZ 0.00000 0.00000 0.00000 0.22821 75 10 H 1S 0.00005 0.00028 -0.00012 0.00000 0.22266 76 2S 0.00032 0.00083 0.00045 0.00000 0.08271 77 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 78 2S -0.00002 -0.00005 0.00000 0.00000 -0.00032 79 12 C 1S 0.00097 -0.00092 -0.00018 0.00000 0.00000 80 2S 0.01599 0.01271 0.01327 0.00000 0.00000 81 2PX 0.02401 0.00960 0.00944 0.00000 0.00000 82 2PY 0.01038 0.01086 -0.00648 0.00000 0.00000 83 2PZ 0.00000 0.00000 0.00000 0.03456 0.00000 84 3S 0.02220 0.01704 0.01011 0.00000 0.00000 85 3PX 0.02598 -0.00047 -0.00217 0.00000 0.00000 86 3PY 0.00416 0.00583 -0.01571 0.00000 0.00000 87 3PZ 0.00000 0.00000 0.00000 0.08564 0.00000 88 13 C 1S 0.00001 0.00006 0.00011 0.00000 0.00000 89 2S -0.00151 -0.00071 -0.00386 0.00000 0.00000 90 2PX -0.00016 -0.00022 0.00050 0.00000 0.00000 91 2PY -0.00120 -0.00174 -0.00338 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 -0.00059 0.00000 93 3S -0.00741 -0.00186 -0.00652 0.00000 0.00000 94 3PX -0.00192 0.00009 0.00466 0.00000 0.00000 95 3PY -0.00533 -0.00479 -0.00535 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 -0.00573 0.00000 97 14 H 1S 0.04213 -0.00003 0.09172 0.00000 0.00000 98 2S 0.02107 -0.00001 0.06041 0.00000 0.00027 99 15 H 1S -0.00135 -0.00424 0.00044 0.00000 0.00000 100 2S -0.00490 -0.00924 0.00027 0.00000 0.00000 101 16 H 1S 0.00000 0.00008 -0.00002 0.00000 0.00000 102 2S 0.00011 0.00073 0.00065 0.00000 0.00000 103 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00001 0.00000 0.00002 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00007 0.00000 0.00006 0.00000 0.00000 109 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 110 3PY 0.00021 0.00001 0.00020 0.00000 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S -0.00002 -0.00001 -0.00004 0.00000 0.00000 118 3PX -0.00001 0.00001 -0.00003 0.00000 0.00000 119 3PY -0.00007 -0.00004 -0.00011 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00005 0.00000 121 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 2S 0.07940 77 11 H 1S -0.00032 0.22378 78 2S -0.00058 0.08538 0.08268 79 12 C 1S 0.00000 0.00000 0.00000 2.05086 80 2S 0.00000 0.00000 0.00000 -0.00298 0.23495 81 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S 0.00001 0.00000 0.00000 -0.04558 0.18891 85 3PX 0.00003 0.00000 0.00000 0.00000 0.00000 86 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00033 89 2S 0.00000 0.00000 0.00000 -0.00033 0.00655 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 -0.00168 0.02666 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 0.00000 0.00111 0.01477 94 3PX 0.00000 0.00000 0.00000 0.00000 -0.00012 95 3PY 0.00000 0.00000 0.00000 -0.00064 0.02384 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.00026 0.00000 0.00000 0.00000 -0.00012 98 2S 0.00160 0.00000 0.00000 0.00015 -0.00139 99 15 H 1S 0.00000 0.00000 0.00000 -0.00215 0.02849 100 2S 0.00000 0.00000 0.00000 -0.00079 0.01296 101 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00011 102 2S 0.00000 0.00000 0.00000 0.00015 -0.00144 103 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 118 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 119 3PY 0.00000 0.00000 -0.00004 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2PX 0.36445 82 2PY 0.00000 0.36530 83 2PZ 0.00000 0.00000 0.25485 84 3S 0.00000 0.00000 0.00000 0.27061 85 3PX 0.11729 0.00000 0.00000 0.00000 0.13484 86 3PY 0.00000 0.09329 0.00000 0.00000 0.00000 87 3PZ 0.00000 0.00000 0.13699 0.00000 0.00000 88 13 C 1S 0.00000 -0.00168 0.00000 0.00104 0.00000 89 2S 0.00001 0.02636 0.00000 0.01365 0.00012 90 2PX 0.00091 0.00003 0.00000 0.00005 -0.00625 91 2PY 0.00001 0.07888 0.00000 0.03052 0.00002 92 2PZ 0.00000 0.00000 0.01082 0.00000 0.00000 93 3S -0.00002 0.03546 0.00000 0.01562 0.00006 94 3PX -0.00608 -0.00004 0.00000 -0.00004 -0.02568 95 3PY -0.00007 0.02919 0.00000 0.02270 -0.00009 96 3PZ 0.00000 0.00000 0.02377 0.00000 0.00000 97 14 H 1S -0.00015 -0.00028 0.00000 -0.00073 0.00118 98 2S -0.00181 -0.00272 0.00000 -0.00242 -0.00054 99 15 H 1S 0.06875 0.02161 0.00000 0.04341 0.06828 100 2S 0.03109 0.00998 0.00000 0.02170 0.04606 101 16 H 1S -0.00006 -0.00037 0.00000 -0.00078 -0.00282 102 2S -0.00051 -0.00408 0.00000 -0.00259 -0.00357 103 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 105 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 106 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00002 0.00000 -0.00007 -0.00003 109 3PX 0.00000 0.00001 0.00000 0.00001 -0.00002 110 3PY 0.00001 0.00006 0.00000 -0.00002 -0.00005 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 -0.00001 0.00001 119 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 3PY 0.08415 87 3PZ 0.00000 0.23091 88 13 C 1S -0.00033 0.00000 2.05122 89 2S 0.02245 0.00000 -0.00310 0.23949 90 2PX 0.00010 0.00000 0.00000 0.00000 0.37392 91 2PY 0.02795 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.02442 0.00000 0.00000 0.00000 93 3S 0.02982 0.00000 -0.04579 0.18060 0.00000 94 3PX 0.00006 0.00000 0.00000 0.00000 0.11506 95 3PY 0.00932 0.00000 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.05137 0.00000 0.00000 0.00000 97 14 H 1S -0.00496 0.00000 0.00000 0.00000 0.00000 98 2S -0.00780 0.00000 0.00000 0.00002 0.00001 99 15 H 1S 0.02045 0.00000 0.00000 -0.00012 -0.00009 100 2S 0.01413 0.00000 0.00017 -0.00154 -0.00069 101 16 H 1S -0.00172 0.00000 -0.00216 0.02877 0.06561 102 2S -0.00584 0.00000 -0.00076 0.01211 0.02935 103 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00001 0.00000 0.00000 -0.00001 -0.00001 105 2PX 0.00003 0.00000 0.00000 -0.00002 -0.00002 106 2PY 0.00004 0.00000 0.00000 -0.00003 -0.00006 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00023 0.00000 0.00001 -0.00006 -0.00037 109 3PX 0.00032 0.00000 0.00004 -0.00064 -0.00043 110 3PY 0.00048 0.00000 0.00000 0.00006 -0.00084 111 3PZ 0.00000 -0.00009 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S -0.00001 0.00000 0.00000 0.00001 0.00003 118 3PX -0.00007 0.00000 0.00000 0.00002 0.00005 119 3PY 0.00001 0.00000 0.00000 0.00000 0.00001 120 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00001 0.00000 0.00000 0.00003 -0.00002 91 92 93 94 95 91 2PY 0.37012 92 2PZ 0.00000 0.25018 93 3S 0.00000 0.00000 0.26101 94 3PX 0.00000 0.00000 0.00000 0.13754 95 3PY 0.09841 0.00000 0.00000 0.00000 0.09421 96 3PZ 0.00000 0.13109 0.00000 0.00000 0.00000 97 14 H 1S 0.00000 0.00000 0.00000 -0.00003 0.00010 98 2S 0.00018 0.00000 0.00016 0.00002 0.00144 99 15 H 1S -0.00041 0.00000 -0.00155 -0.00275 -0.00198 100 2S -0.00474 0.00000 -0.00539 -0.00323 -0.00715 101 16 H 1S 0.02441 0.00000 0.03908 0.06886 0.02447 102 2S 0.01017 0.00000 0.01713 0.04474 0.01556 103 17 C 1S 0.00000 0.00000 -0.00004 -0.00008 0.00007 104 2S -0.00002 0.00000 0.00058 0.00103 -0.00121 105 2PX -0.00004 0.00000 0.00018 0.00045 -0.00028 106 2PY -0.00007 0.00000 0.00048 0.00099 -0.00204 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.00062 0.00000 0.00332 0.00223 -0.00385 109 3PX -0.00052 0.00000 0.00006 0.00033 0.00083 110 3PY -0.00049 0.00000 0.00243 0.00065 -0.00290 111 3PZ 0.00000 -0.00014 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00002 114 2PX 0.00000 0.00000 0.00001 0.00001 -0.00001 115 2PY 0.00000 0.00000 0.00002 0.00005 0.00002 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00001 0.00000 -0.00003 0.00001 0.00028 118 3PX 0.00007 0.00000 0.00006 -0.00014 0.00042 119 3PY -0.00001 0.00000 0.00018 0.00039 0.00008 120 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 -0.00001 -0.00002 -0.00001 123 20 H 1S 0.00000 0.00000 0.00002 0.00003 0.00014 124 2S 0.00003 0.00000 0.00003 -0.00017 0.00124 96 97 98 99 100 96 3PZ 0.21591 97 14 H 1S 0.00000 0.22292 98 2S 0.00000 0.08330 0.08033 99 15 H 1S 0.00000 -0.00001 -0.00021 0.22386 100 2S 0.00000 -0.00021 -0.00028 0.08550 0.08291 101 16 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00019 102 2S 0.00000 0.00000 -0.00007 -0.00023 -0.00026 103 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ -0.00008 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 109 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 110 3PY 0.00000 0.00000 0.00000 0.00000 -0.00003 111 3PZ -0.00160 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PZ -0.00003 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ -0.00072 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 16 H 1S 0.22239 102 2S 0.08156 0.07679 103 17 C 1S 0.00000 0.00000 2.05086 104 2S 0.00000 0.00006 -0.00301 0.23257 105 2PX 0.00000 -0.00001 0.00000 0.00000 0.36337 106 2PY 0.00000 -0.00005 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.00002 0.00030 -0.04454 0.19359 0.00000 109 3PX -0.00005 0.00031 0.00000 0.00000 0.10153 110 3PY 0.00000 -0.00018 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.00000 0.00000 -0.00036 -0.00179 113 2S 0.00000 0.00000 -0.00036 0.00687 0.02737 114 2PX 0.00000 0.00000 -0.00180 0.02746 0.07847 115 2PY 0.00000 0.00000 0.00000 -0.00001 -0.00012 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 -0.00002 0.00093 0.01384 0.03279 118 3PX 0.00000 0.00003 -0.00033 0.02148 0.02753 119 3PY 0.00000 0.00000 0.00001 0.00024 -0.00005 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 0.00000 0.00000 -0.00009 -0.00030 122 2S 0.00000 0.00000 0.00015 -0.00156 -0.00387 123 20 H 1S 0.00000 0.00006 -0.00226 0.03045 0.03509 124 2S 0.00007 0.00049 -0.00097 0.01516 0.01533 106 107 108 109 110 106 2PY 0.34005 107 2PZ 0.00000 0.25630 108 3S 0.00000 0.00000 0.28417 109 3PX 0.00000 0.00000 0.00000 0.09983 110 3PY 0.10354 0.00000 0.00000 0.00000 0.10877 111 3PZ 0.00000 0.14201 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.00000 0.00089 -0.00031 -0.00001 113 2S 0.00005 0.00000 0.01414 0.02204 -0.00022 114 2PX 0.00027 0.00000 0.03344 0.02796 0.00011 115 2PY 0.00172 0.00000 -0.00027 -0.00046 -0.00453 116 2PZ 0.00000 0.01838 0.00000 0.00000 0.00000 117 3S 0.00033 0.00000 0.01723 0.02410 0.00013 118 3PX 0.00053 0.00000 0.02411 0.00885 0.00047 119 3PY -0.00544 0.00000 -0.00009 -0.00044 -0.01909 120 3PZ 0.00000 0.04678 0.00000 0.00000 0.00000 121 19 H 1S -0.00005 0.00000 -0.00051 -0.00086 -0.00207 122 2S -0.00034 0.00000 -0.00194 -0.00410 -0.00270 123 20 H 1S 0.05307 0.00000 0.04399 0.03415 0.05123 124 2S 0.02361 0.00000 0.02013 0.02262 0.03448 111 112 113 114 115 111 3PZ 0.24627 112 18 C 1S 0.00000 2.05085 113 2S 0.00000 -0.00302 0.23272 114 2PX 0.00000 0.00000 0.00000 0.36142 115 2PY 0.00000 0.00000 0.00000 0.00000 0.34170 116 2PZ 0.04670 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 -0.04430 0.19212 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.09907 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.10458 120 3PZ 0.11746 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 -0.00226 0.03041 0.03053 0.05755 122 2S 0.00000 -0.00095 0.01502 0.01329 0.02571 123 20 H 1S 0.00000 0.00000 -0.00009 -0.00031 -0.00004 124 2S 0.00000 0.00015 -0.00154 -0.00401 -0.00025 116 117 118 119 120 116 2PZ 0.25668 117 3S 0.00000 0.28082 118 3PX 0.00000 0.00000 0.09552 119 3PY 0.00000 0.00000 0.00000 0.11096 120 3PZ 0.14263 0.00000 0.00000 0.00000 0.24832 121 19 H 1S 0.00000 0.04437 0.02983 0.05536 0.00000 122 2S 0.00000 0.02078 0.01975 0.03726 0.00000 123 20 H 1S 0.00000 -0.00047 -0.00109 -0.00185 0.00000 124 2S 0.00000 -0.00174 -0.00446 -0.00243 0.00000 121 122 123 124 121 19 H 1S 0.22003 122 2S 0.08105 0.07539 123 20 H 1S 0.00000 -0.00001 0.22011 124 2S -0.00001 0.00053 0.08095 0.07508 Gross orbital populations: 1 1 1 C 1S 1.99667 2 2S 0.60113 3 2PX 0.71291 4 2PY 0.69295 5 2PZ 0.46901 6 3S 0.57969 7 3PX 0.34569 8 3PY 0.28523 9 3PZ 0.50774 10 2 C 1S 1.99676 11 2S 0.60516 12 2PX 0.74508 13 2PY 0.65018 14 2PZ 0.49419 15 3S 0.49727 16 3PX 0.20334 17 3PY 0.36015 18 3PZ 0.49411 19 3 C 1S 1.99703 20 2S 0.61465 21 2PX 0.72473 22 2PY 0.73961 23 2PZ 0.53018 24 3S 0.48050 25 3PX 0.31092 26 3PY 0.24950 27 3PZ 0.51067 28 4 C 1S 1.99676 29 2S 0.60916 30 2PX 0.70799 31 2PY 0.72466 32 2PZ 0.49169 33 3S 0.46151 34 3PX 0.32053 35 3PY 0.19157 36 3PZ 0.49290 37 5 C 1S 1.99659 38 2S 0.59964 39 2PX 0.70539 40 2PY 0.68681 41 2PZ 0.47314 42 3S 0.55752 43 3PX 0.18754 44 3PY 0.42278 45 3PZ 0.51857 46 6 C 1S 1.99653 47 2S 0.59374 48 2PX 0.69294 49 2PY 0.68806 50 2PZ 0.47881 51 3S 0.59664 52 3PX 0.36780 53 3PY 0.24115 54 3PZ 0.53628 55 7 H 1S 0.54341 56 2S 0.25387 57 8 C 1S 1.99668 58 2S 0.60092 59 2PX 0.72840 60 2PY 0.64676 61 2PZ 0.48697 62 3S 0.52152 63 3PX 0.21692 64 3PY 0.35857 65 3PZ 0.49837 66 9 C 1S 1.99651 67 2S 0.59526 68 2PX 0.69183 69 2PY 0.68072 70 2PZ 0.46696 71 3S 0.57576 72 3PX 0.19874 73 3PY 0.41982 74 3PZ 0.52536 75 10 H 1S 0.54428 76 2S 0.25705 77 11 H 1S 0.54560 78 2S 0.26449 79 12 C 1S 1.99645 80 2S 0.59018 81 2PX 0.68035 82 2PY 0.68323 83 2PZ 0.47231 84 3S 0.60919 85 3PX 0.36329 86 3PY 0.25244 87 3PZ 0.54217 88 13 C 1S 1.99657 89 2S 0.59744 90 2PX 0.69581 91 2PY 0.69045 92 2PZ 0.46413 93 3S 0.58275 94 3PX 0.35720 95 3PY 0.27205 96 3PZ 0.51805 97 14 H 1S 0.54439 98 2S 0.25945 99 15 H 1S 0.54536 100 2S 0.26494 101 16 H 1S 0.54322 102 2S 0.25434 103 17 C 1S 1.99642 104 2S 0.58498 105 2PX 0.67864 106 2PY 0.63851 107 2PZ 0.46973 108 3S 0.61486 109 3PX 0.29519 110 3PY 0.32449 111 3PZ 0.54408 112 18 C 1S 1.99641 113 2S 0.58522 114 2PX 0.67543 115 2PY 0.64141 116 2PZ 0.47019 117 3S 0.60760 118 3PX 0.28695 119 3PY 0.32617 120 3PZ 0.54439 121 19 H 1S 0.53876 122 2S 0.25977 123 20 H 1S 0.53883 124 2S 0.25970 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.967709 0.548392 -0.062415 -0.027662 -0.060897 0.471556 2 C 0.548392 4.979004 0.414221 -0.017180 -0.030472 -0.074277 3 C -0.062415 0.414221 5.240367 0.462909 -0.045582 -0.020796 4 C -0.027662 -0.017180 0.462909 4.939975 0.434595 -0.071171 5 C -0.060897 -0.030472 -0.045582 0.434595 4.930095 0.574312 6 C 0.471556 -0.074277 -0.020796 -0.071171 0.574312 4.970124 7 H 0.376071 -0.022390 0.002944 0.000222 0.001763 -0.022372 8 C 0.005153 -0.019254 0.418992 -0.014846 0.004236 0.000697 9 C 0.000072 0.004303 -0.042447 0.440811 -0.018136 0.001157 10 H 0.002210 0.000145 0.002515 -0.032676 0.381872 -0.022606 11 H -0.028240 0.003075 0.000047 0.002925 -0.027142 0.384377 12 C 0.000015 0.000712 -0.017267 -0.070653 0.000937 -0.000085 13 C -0.000181 0.003891 -0.060542 -0.022160 0.000111 0.000015 14 H 0.000005 -0.000127 0.002381 -0.035105 0.001972 0.000047 15 H 0.000000 -0.000008 0.000003 0.002608 -0.000061 0.000001 16 H 0.000002 -0.000163 0.002588 0.000163 0.000003 0.000000 17 C 0.000841 -0.102127 -0.074636 0.001942 -0.000302 -0.000086 18 C -0.003046 0.379510 -0.067556 0.002234 0.000667 0.001044 19 H 0.001474 -0.023191 0.000949 -0.000081 -0.000004 0.000021 20 H -0.000045 0.002167 0.001105 -0.000078 0.000002 0.000001 7 8 9 10 11 12 1 C 0.376071 0.005153 0.000072 0.002210 -0.028240 0.000015 2 C -0.022390 -0.019254 0.004303 0.000145 0.003075 0.000712 3 C 0.002944 0.418992 -0.042447 0.002515 0.000047 -0.017267 4 C 0.000222 -0.014846 0.440811 -0.032676 0.002925 -0.070653 5 C 0.001763 0.004236 -0.018136 0.381872 -0.027142 0.000937 6 C -0.022372 0.000697 0.001157 -0.022606 0.384377 -0.000085 7 H 0.461199 -0.000200 0.000003 -0.000081 -0.000796 0.000000 8 C -0.000200 4.985242 -0.028979 -0.000120 -0.000008 -0.073364 9 C 0.000003 -0.028979 4.935500 0.001651 -0.000073 0.558827 10 H -0.000081 -0.000120 0.001651 0.467481 -0.001230 0.000030 11 H -0.000796 -0.000008 -0.000073 -0.001230 0.477219 0.000001 12 C 0.000000 -0.073364 0.558827 0.000030 0.000001 4.966753 13 C 0.000002 0.534572 -0.060740 0.000004 0.000000 0.484240 14 H 0.000000 0.000180 0.382953 0.002137 -0.000002 -0.021600 15 H 0.000000 0.002980 -0.026032 -0.000001 0.000000 0.383978 16 H 0.000000 -0.022904 0.001763 0.000000 0.000000 -0.023729 17 C 0.000028 0.388889 0.000630 0.000002 0.000002 0.000871 18 C 0.000154 -0.106292 -0.000292 0.000003 -0.000063 -0.000070 19 H 0.000730 0.002242 0.000002 0.000000 0.000001 0.000001 20 H -0.000001 -0.022110 -0.000004 0.000000 0.000000 0.000016 13 14 15 16 17 18 1 C -0.000181 0.000005 0.000000 0.000002 0.000841 -0.003046 2 C 0.003891 -0.000127 -0.000008 -0.000163 -0.102127 0.379510 3 C -0.060542 0.002381 0.000003 0.002588 -0.074636 -0.067556 4 C -0.022160 -0.035105 0.002608 0.000163 0.001942 0.002234 5 C 0.000111 0.001972 -0.000061 0.000003 -0.000302 0.000667 6 C 0.000015 0.000047 0.000001 0.000000 -0.000086 0.001044 7 H 0.000002 0.000000 0.000000 0.000000 0.000028 0.000154 8 C 0.534572 0.000180 0.002980 -0.022904 0.388889 -0.106292 9 C -0.060740 0.382953 -0.026032 0.001763 0.000630 -0.000292 10 H 0.000004 0.002137 -0.000001 0.000000 0.000002 0.000003 11 H 0.000000 -0.000002 0.000000 0.000000 0.000002 -0.000063 12 C 0.484240 -0.021600 0.383978 -0.023729 0.000871 -0.000070 13 C 4.946123 0.001917 -0.029483 0.377332 -0.002716 0.000797 14 H 0.001917 0.469855 -0.000707 -0.000073 0.000003 0.000002 15 H -0.029483 -0.000707 0.477767 -0.000688 -0.000056 0.000002 16 H 0.377332 -0.000073 -0.000688 0.462305 0.000344 0.000012 17 C -0.002716 0.000003 -0.000056 0.000344 4.968437 0.607009 18 C 0.000797 0.000002 0.000002 0.000012 0.607009 4.961145 19 H -0.000040 0.000000 0.000000 0.000000 -0.018249 0.376645 20 H 0.001320 0.000000 0.000001 0.000615 0.376067 -0.018134 19 20 1 C 0.001474 -0.000045 2 C -0.023191 0.002167 3 C 0.000949 0.001105 4 C -0.000081 -0.000078 5 C -0.000004 0.000002 6 C 0.000021 0.000001 7 H 0.000730 -0.000001 8 C 0.002242 -0.022110 9 C 0.000002 -0.000004 10 H 0.000000 0.000000 11 H 0.000001 0.000000 12 C 0.000001 0.000016 13 C -0.000040 0.001320 14 H 0.000000 0.000000 15 H 0.000000 0.000001 16 H 0.000000 0.000615 17 C -0.018249 0.376067 18 C 0.376645 -0.018134 19 H 0.457520 0.000508 20 H 0.000508 0.457095 Mulliken atomic charges: 1 1 C -0.191015 2 C -0.046230 3 C -0.157782 4 C 0.003228 5 C -0.147968 6 C -0.191960 7 H 0.202723 8 C -0.055106 9 C -0.150968 10 H 0.198666 11 H 0.189907 12 C -0.189612 13 C -0.174462 14 H 0.196163 15 H 0.189698 16 H 0.202432 17 C -0.146892 18 C -0.133771 19 H 0.201473 20 H 0.201475 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011708 2 C -0.046230 3 C -0.157782 4 C 0.003228 5 C 0.050698 6 C -0.002053 7 H 0.000000 8 C -0.055106 9 C 0.045195 10 H 0.000000 11 H 0.000000 12 C 0.000086 13 C 0.027970 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.054583 18 C 0.067702 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1642.2890 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0531 Y= -0.2642 Z= 0.0000 Tot= 0.2695 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.9193 YY= -60.1678 ZZ= -76.0096 XY= 0.0146 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1130 YY= 4.8644 ZZ= -10.9774 XY= 0.0146 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5165 YYY= -2.2283 ZZZ= 0.0000 XYY= 0.2343 XXY= 2.3233 XXZ= 0.0000 XZZ= 0.4614 YZZ= -0.8275 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1064.0557 YYYY= -896.4729 ZZZZ= -80.3209 XXXY= -3.4091 XXXZ= 0.0000 YYYX= -3.7433 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -325.4409 XXZZ= -238.5849 YYZZ= -203.8890 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.6773 N-N= 6.131362514052D+02 E-N=-2.294388569939D+03 KE= 4.586949326356D+02 Symmetry A' KE= 4.466417922382D+02 Symmetry A" KE= 1.205314039736D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.228014 15.992792 2 O -11.227042 15.993316 3 O -11.225429 15.989702 4 O -11.224935 15.989195 5 O -11.224032 15.990640 6 O -11.221319 15.988982 7 O -11.220638 15.987100 8 O -11.219875 15.986786 9 O -11.218649 15.989540 10 O -11.217189 15.985691 11 O -11.215958 15.987419 12 O -11.187948 15.980696 13 O -1.207013 1.484635 14 O -1.112617 1.491009 15 O -1.101687 1.491210 16 O -1.016898 1.620498 17 O -0.984078 1.622428 18 O -0.974100 1.602730 19 O -0.865180 1.530631 20 O -0.845145 1.484120 21 O -0.794778 1.419752 22 O -0.779112 1.300693 23 O -0.713511 1.366898 24 O -0.690400 1.233631 25 O -0.660324 1.253396 26 O -0.634156 1.201227 27 O -0.607885 1.331492 28 O -0.583781 1.467756 29 O -0.581891 1.358500 30 O -0.557491 1.308690 31 O -0.556432 0.858155 32 O -0.545398 1.387147 33 O -0.501240 1.437531 34 O -0.477481 1.544548 35 O -0.473059 1.520519 36 O -0.446006 0.936487 37 O -0.432472 0.943709 38 O -0.322591 1.080969 39 O -0.301295 1.112160 40 O -0.289029 1.095090 41 V 0.060645 1.175862 42 V 0.139349 1.257155 43 V 0.204472 1.291447 44 V 0.216001 1.323462 45 V 0.245544 0.821688 46 V 0.267023 0.854148 47 V 0.285840 0.828707 48 V 0.291602 0.959661 49 V 0.297783 0.973777 50 V 0.314550 1.434254 51 V 0.323211 1.005906 52 V 0.331285 0.954712 53 V 0.342738 1.025904 54 V 0.397421 1.748656 55 V 0.440921 1.314395 56 V 0.450044 1.503230 57 V 0.454009 1.698532 58 V 0.479616 1.769394 59 V 0.499462 1.794421 60 V 0.514034 1.670650 61 V 0.534359 1.631319 62 V 0.590537 1.781889 63 V 0.622466 1.930622 64 V 0.636210 2.131353 65 V 0.736027 2.418814 66 V 0.760103 2.956127 67 V 0.778102 1.954046 68 V 0.816806 2.422735 69 V 0.824161 2.270136 70 V 0.862965 2.432391 71 V 0.865912 2.338461 72 V 0.882954 2.393681 73 V 0.883145 2.370767 74 V 0.884187 2.395608 75 V 0.898461 2.105108 76 V 0.914945 2.540824 77 V 0.924113 2.610297 78 V 0.933097 2.490346 79 V 0.935735 2.483805 80 V 0.946620 2.364659 81 V 0.949799 2.453389 82 V 0.954030 2.516479 83 V 0.973257 2.427278 84 V 0.977986 2.503198 85 V 1.005794 2.587381 86 V 1.018360 2.576002 87 V 1.039829 2.266476 88 V 1.044070 2.590995 89 V 1.077657 2.601111 90 V 1.124065 2.628643 91 V 1.169381 3.146876 92 V 1.179849 3.363059 93 V 1.183618 3.293362 94 V 1.191162 3.210265 95 V 1.199271 3.272920 96 V 1.204844 2.677971 97 V 1.214977 3.318657 98 V 1.246153 3.095533 99 V 1.255092 3.012482 100 V 1.281260 2.993676 101 V 1.318182 2.791282 102 V 1.325830 3.112204 103 V 1.350574 3.007791 104 V 1.380421 2.963794 105 V 1.415623 2.753417 106 V 1.426541 2.951612 107 V 1.484526 2.561093 108 V 1.485460 2.534562 109 V 1.498609 2.691289 110 V 1.524664 2.809837 111 V 1.604992 2.906935 112 V 1.615428 3.009041 113 V 1.665896 2.860729 114 V 1.689449 2.770087 115 V 1.707191 2.864672 116 V 1.730097 3.060857 117 V 1.868417 3.116514 118 V 1.906030 3.186610 119 V 1.919482 3.113353 120 V 1.937290 3.130182 121 V 1.986173 3.329997 122 V 2.052694 3.105148 123 V 2.366228 3.501446 124 V 2.442330 3.324580 Total kinetic energy from orbitals= 4.586949326356D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Mar 4 17:55:45 2011, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Mar 4 17:55:45 2011, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 4 17:55:45 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Petite list used in FoFCou. Leave Link 703 at Fri Mar 4 17:55:50 2011, MaxMem= 33554432 cpu: 4.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.09091030D-02-1.03963931D-01 4.63345192D-33 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005821110 -0.010984089 0.000000000 2 6 0.030510969 0.069839196 0.000000000 3 6 -0.009874437 -0.002511904 0.000000000 4 6 -0.010105012 -0.033271949 0.000000000 5 6 0.029519006 0.009815723 0.000000000 6 6 -0.015931401 -0.008571820 0.000000000 7 1 0.002646479 -0.002073645 0.000000000 8 6 -0.056770478 0.050399142 0.000000000 9 6 -0.046186797 0.030652075 0.000000000 10 1 0.000412696 -0.001584405 0.000000000 11 1 0.001225194 -0.000159601 0.000000000 12 6 0.043652034 -0.015844438 0.000000000 13 6 0.030174376 -0.004353882 0.000000000 14 1 -0.001554187 -0.001244852 0.000000000 15 1 -0.000302191 -0.001173588 0.000000000 16 1 -0.001595128 -0.001178904 0.000000000 17 6 0.070029789 -0.037370925 0.000000000 18 6 -0.071651107 -0.034383389 0.000000000 19 1 0.000451770 -0.002970132 0.000000000 20 1 -0.000472684 -0.003028613 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.071651107 RMS 0.023506313 Leave Link 716 at Fri Mar 4 17:55:50 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.056240509 RMS 0.011076542 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11077D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00776 0.01074 0.01252 0.01664 0.01756 Eigenvalues --- 0.01828 0.01852 0.01900 0.01995 0.02007 Eigenvalues --- 0.02068 0.02124 0.02137 0.02181 0.02280 Eigenvalues --- 0.02340 0.02561 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22064 0.22230 0.22751 0.23508 0.23777 Eigenvalues --- 0.24829 0.24910 0.27547 0.28190 0.36371 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.39754 0.40803 Eigenvalues --- 0.40991 0.42583 0.42927 0.45393 0.45984 Eigenvalues --- 0.47733 0.49298 0.50732 0.542091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.60127758D-02 EMin= 7.76032213D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.972 Iteration 1 RMS(Cart)= 0.02996706 RMS(Int)= 0.00070623 Iteration 2 RMS(Cart)= 0.00087206 RMS(Int)= 0.00035152 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00035152 ClnCor: largest displacement from symmetrization is 8.94D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54710 0.01247 0.00000 0.02127 0.02130 2.56841 R2 2.69134 0.00449 0.00000 0.00297 0.00317 2.69450 R3 2.02201 0.00110 0.00000 0.00261 0.00261 2.02462 R4 2.57952 0.02475 0.00000 0.05877 0.05766 2.63718 R5 2.91520 -0.03350 0.00000 -0.10625 -0.10587 2.80933 R6 2.56495 0.01938 0.00000 0.04493 0.04435 2.60930 R7 2.58205 0.01438 0.00000 0.03987 0.03862 2.62068 R8 2.66033 0.01439 0.00000 0.02848 0.02845 2.68878 R9 2.66272 0.00234 0.00000 0.00576 0.00568 2.66839 R10 2.61591 -0.01193 0.00000 -0.02876 -0.02860 2.58731 R11 2.02201 0.00160 0.00000 0.00381 0.00381 2.02582 R12 2.02201 0.00116 0.00000 0.00276 0.00276 2.02476 R13 2.63137 -0.02778 0.00000 -0.05405 -0.05397 2.57740 R14 2.91441 -0.03341 0.00000 -0.10813 -0.10777 2.80664 R15 2.70007 -0.04427 0.00000 -0.10329 -0.10300 2.59707 R16 2.02201 0.00133 0.00000 0.00316 0.00316 2.02517 R17 2.68549 -0.00275 0.00000 -0.01379 -0.01342 2.67208 R18 2.02201 0.00080 0.00000 0.00190 0.00190 2.02391 R19 2.02201 0.00065 0.00000 0.00156 0.00156 2.02357 R20 2.66500 -0.05624 0.00000 -0.12767 -0.12652 2.53848 R21 2.02201 -0.00217 0.00000 -0.00516 -0.00516 2.01685 R22 2.02201 -0.00207 0.00000 -0.00493 -0.00493 2.01708 A1 2.05380 0.00132 0.00000 0.00514 0.00498 2.05878 A2 2.11469 0.00255 0.00000 0.01337 0.01345 2.12814 A3 2.11469 -0.00387 0.00000 -0.01850 -0.01842 2.09627 A4 2.10873 -0.00941 0.00000 -0.02119 -0.02126 2.08747 A5 2.28925 0.02636 0.00000 0.06779 0.06848 2.35772 A6 1.88521 -0.01695 0.00000 -0.04661 -0.04722 1.83799 A7 2.16095 0.00285 0.00000 0.00437 0.00514 2.16609 A8 1.95267 -0.00420 0.00000 -0.00503 -0.00616 1.94651 A9 2.16956 0.00135 0.00000 0.00065 0.00102 2.17058 A10 2.04530 -0.00776 0.00000 -0.01903 -0.01925 2.02606 A11 2.05435 -0.01151 0.00000 -0.02542 -0.02594 2.02840 A12 2.18354 0.01927 0.00000 0.04446 0.04519 2.22873 A13 2.08615 0.00386 0.00000 0.01047 0.01020 2.09635 A14 2.09852 -0.00158 0.00000 -0.00351 -0.00337 2.09514 A15 2.09852 -0.00228 0.00000 -0.00696 -0.00683 2.09169 A16 2.11143 0.00914 0.00000 0.02024 0.02019 2.13162 A17 2.08588 -0.00501 0.00000 -0.01228 -0.01225 2.07362 A18 2.08588 -0.00414 0.00000 -0.00796 -0.00794 2.07794 A19 2.10714 -0.01023 0.00000 -0.02592 -0.02603 2.08111 A20 1.88528 -0.01494 0.00000 -0.04167 -0.04227 1.84301 A21 2.29077 0.02517 0.00000 0.06759 0.06830 2.35907 A22 2.08483 0.00214 0.00000 0.00665 0.00650 2.09132 A23 2.09918 0.00043 0.00000 0.00411 0.00419 2.10337 A24 2.09918 -0.00257 0.00000 -0.01076 -0.01069 2.08849 A25 2.10396 0.01285 0.00000 0.03072 0.03102 2.13499 A26 2.08961 -0.00734 0.00000 -0.01993 -0.02008 2.06953 A27 2.08961 -0.00550 0.00000 -0.01079 -0.01095 2.07867 A28 2.04653 0.00540 0.00000 0.01332 0.01343 2.05996 A29 2.11833 -0.00081 0.00000 0.00273 0.00267 2.12100 A30 2.11833 -0.00459 0.00000 -0.01605 -0.01610 2.10222 A31 1.85051 0.01857 0.00000 0.04732 0.04849 1.89900 A32 2.21634 -0.01148 0.00000 -0.03453 -0.03511 2.18122 A33 2.21634 -0.00709 0.00000 -0.01279 -0.01338 2.20296 A34 1.85111 0.01752 0.00000 0.04598 0.04716 1.89827 A35 2.21604 -0.01096 0.00000 -0.03391 -0.03450 2.18154 A36 2.21604 -0.00656 0.00000 -0.01207 -0.01266 2.20338 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.056241 0.000450 NO RMS Force 0.011077 0.000300 NO Maximum Displacement 0.117177 0.001800 NO RMS Displacement 0.030208 0.001200 NO Predicted change in Energy=-1.968927D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 4 17:55:51 2011, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.373272 0.300710 0.000000 2 6 0 1.161483 0.916207 0.000000 3 6 0 -0.002640 0.146574 0.000000 4 6 0 -0.018017 -1.234121 0.000000 5 6 0 1.252857 -1.873930 0.000000 6 6 0 2.398960 -1.124929 0.000000 7 1 0 3.290279 0.854748 0.000000 8 6 0 -1.138596 0.942075 0.000000 9 6 0 -1.291656 -1.843822 0.000000 10 1 0 1.314947 -2.944146 0.000000 11 1 0 3.346948 -1.624272 0.000000 12 6 0 -2.422968 -1.063525 0.000000 13 6 0 -2.366979 0.349369 0.000000 14 1 0 -1.383814 -2.911526 0.000000 15 1 0 -3.378686 -1.546909 0.000000 16 1 0 -3.267909 0.928154 0.000000 17 6 0 -0.645101 2.342901 0.000000 18 6 0 0.698129 2.328785 0.000000 19 1 0 1.338217 3.182960 0.000000 20 1 0 -1.266660 3.210501 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359143 0.000000 3 C 2.380907 1.395535 0.000000 4 C 2.841473 2.452576 1.380780 0.000000 5 C 2.446301 2.791632 2.378804 1.422841 0.000000 6 C 1.425870 2.386961 2.717426 2.419442 1.369144 7 H 1.071382 2.129683 3.368208 3.912569 3.405403 8 C 3.569953 2.300225 1.386802 2.447760 3.694446 9 C 4.246259 3.692648 2.371337 1.412052 2.544690 10 H 3.413085 3.863403 3.359850 2.168175 1.072017 11 H 2.157221 3.351163 3.788883 3.387508 2.108921 12 C 4.986488 4.094830 2.705980 2.410994 3.764100 13 C 4.740500 3.573702 2.373020 2.832854 4.248090 14 H 4.943092 4.596746 3.355535 2.163120 2.833485 15 H 6.041417 5.165276 3.776979 3.375194 4.643073 16 H 5.675967 4.429408 3.357506 3.903489 5.318739 17 C 3.644327 2.302000 2.288364 3.631573 4.624274 18 C 2.630436 1.486632 2.291969 3.634166 4.239166 19 H 3.062467 2.273633 3.319268 4.620603 5.057610 20 H 4.660041 3.340608 3.314422 4.616684 5.674451 6 7 8 9 10 6 C 0.000000 7 H 2.171075 0.000000 8 C 4.097171 4.429736 0.000000 9 C 3.759980 5.317556 2.790099 0.000000 10 H 2.117696 4.281767 4.595932 2.829327 0.000000 11 H 1.071459 2.479668 5.167809 4.643796 2.423034 12 C 4.822319 6.026688 2.381605 1.374312 4.184346 13 C 4.988760 5.679786 1.363900 2.442623 4.940023 14 H 4.183456 6.002663 3.861396 1.071674 2.698958 15 H 5.793036 7.088233 3.348588 2.108045 4.897190 16 H 6.027317 6.558598 2.129358 3.404324 5.999773 17 C 4.614342 4.207353 1.485211 4.236353 5.638676 18 C 3.849801 2.981950 2.301417 4.622758 5.308886 19 H 4.436562 3.038275 3.340085 5.673162 6.127151 20 H 5.677387 5.129841 2.272038 5.054385 6.674158 11 12 13 14 15 11 H 0.000000 12 C 5.797100 0.000000 13 C 6.045181 1.414003 0.000000 14 H 4.902768 2.120130 3.405885 0.000000 15 H 6.726079 1.071007 2.149284 2.416960 0.000000 16 H 7.090219 2.163494 1.070825 4.277026 2.477540 17 C 5.628048 3.842467 2.634204 5.306101 4.754273 18 C 4.758456 4.609665 3.648694 5.638736 5.625071 19 H 5.210037 5.672667 4.664516 6.674745 6.679883 20 H 6.682844 4.427679 3.065416 6.123148 5.205151 16 17 18 19 20 16 H 0.000000 17 C 2.980038 0.000000 18 C 4.206093 1.343304 0.000000 19 H 5.128406 2.153892 1.067393 0.000000 20 H 3.035475 1.067269 2.153559 2.605023 0.000000 Stoichiometry C12H8 Framework group CS[SG(C12H8)] Deg. of freedom 37 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.378211 0.256526 0.000000 2 6 0 -1.177181 0.892762 0.000000 3 6 0 0.000000 0.143254 0.000000 4 6 0 0.039108 -1.236972 0.000000 5 6 0 -1.220580 -1.898532 0.000000 6 6 0 -2.379389 -1.169344 0.000000 7 1 0 -3.304606 0.794719 0.000000 8 6 0 1.122114 0.958165 0.000000 9 6 0 1.323039 -1.824690 0.000000 10 1 0 -1.264264 -2.969659 0.000000 11 1 0 -3.318653 -1.684909 0.000000 12 6 0 2.440772 -1.025061 0.000000 13 6 0 2.360503 0.386662 0.000000 14 1 0 1.433537 -2.890652 0.000000 15 1 0 3.404657 -1.491945 0.000000 16 1 0 3.251351 0.980847 0.000000 17 6 0 0.604612 2.350301 0.000000 18 6 0 -0.738177 2.313097 0.000000 19 1 0 -1.392854 3.156143 0.000000 20 1 0 1.211165 3.228456 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5362037 1.2406452 0.6863476 Leave Link 202 at Fri Mar 4 17:55:51 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 4-31G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 100 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 272 primitive gaussians, 124 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 616.2453186707 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 20 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Mar 4 17:55:51 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 100 24 NBsUse= 124 1.00D-06 NBFU= 100 24 Leave Link 302 at Fri Mar 4 17:55:51 2011, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 4 17:55:51 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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 of the initial guess is 1-A'. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -459.094162001800 Leave Link 401 at Fri Mar 4 17:55:52 2011, MaxMem= 33554432 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=31077669. IEnd= 66030 IEndB= 66030 NGot= 33554432 MDV= 3485390 LenX= 3485390 LenY= 3469573 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -446.106083892911 DIIS: error= 1.44D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -446.106083892911 IErMin= 1 ErrMin= 1.44D-01 ErrMax= 1.44D-01 EMaxC= 1.00D-01 BMatC= 3.78D+00 BMatP= 3.78D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=4.14D-02 MaxDP=4.81D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -458.013918991311 Delta-E= -11.907835098399 Rises=F Damp=F DIIS: error= 7.15D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -458.013918991311 IErMin= 2 ErrMin= 7.15D-02 ErrMax= 7.15D-02 EMaxC= 1.00D-01 BMatC= 4.39D-01 BMatP= 3.78D+00 IDIUse=3 WtCom= 2.85D-01 WtEn= 7.15D-01 Coeff-Com: 0.870D-01 0.913D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.248D-01 0.975D+00 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=9.34D-03 MaxDP=7.34D-02 DE=-1.19D+01 OVMax= 5.47D-01 Cycle 3 Pass 1 IDiag 1: E= -458.381850377950 Delta-E= -0.367931386639 Rises=F Damp=F DIIS: error= 1.45D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -458.381850377950 IErMin= 3 ErrMin= 1.45D-02 ErrMax= 1.45D-02 EMaxC= 1.00D-01 BMatC= 3.26D-02 BMatP= 4.39D-01 IDIUse=3 WtCom= 8.55D-01 WtEn= 1.45D-01 Coeff-Com: 0.734D-02 0.155D+00 0.838D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.628D-02 0.132D+00 0.861D+00 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=2.94D-03 MaxDP=2.72D-02 DE=-3.68D-01 OVMax= 3.44D-02 Cycle 4 Pass 1 IDiag 1: E= -458.414308354717 Delta-E= -0.032457976767 Rises=F Damp=F DIIS: error= 4.35D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -458.414308354717 IErMin= 4 ErrMin= 4.35D-03 ErrMax= 4.35D-03 EMaxC= 1.00D-01 BMatC= 1.50D-03 BMatP= 3.26D-02 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.35D-02 Coeff-Com: -0.810D-03-0.108D-01 0.113D+00 0.898D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.774D-03-0.103D-01 0.108D+00 0.903D+00 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=6.96D-04 MaxDP=9.24D-03 DE=-3.25D-02 OVMax= 1.64D-02 Cycle 5 Pass 1 IDiag 1: E= -458.415910112852 Delta-E= -0.001601758135 Rises=F Damp=F DIIS: error= 2.17D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -458.415910112852 IErMin= 5 ErrMin= 2.17D-03 ErrMax= 2.17D-03 EMaxC= 1.00D-01 BMatC= 2.84D-04 BMatP= 1.50D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.17D-02 Coeff-Com: -0.584D-03-0.929D-02 0.103D-01 0.338D+00 0.662D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.571D-03-0.908D-02 0.101D-01 0.330D+00 0.669D+00 Gap= 0.359 Goal= None Shift= 0.000 RMSDP=2.30D-04 MaxDP=3.40D-03 DE=-1.60D-03 OVMax= 5.83D-03 Cycle 6 Pass 1 IDiag 1: E= -458.416227357737 Delta-E= -0.000317244885 Rises=F Damp=F DIIS: error= 4.76D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -458.416227357737 IErMin= 6 ErrMin= 4.76D-04 ErrMax= 4.76D-04 EMaxC= 1.00D-01 BMatC= 6.25D-06 BMatP= 2.84D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.76D-03 Coeff-Com: 0.946D-04 0.147D-02-0.744D-02-0.842D-01-0.678D-01 0.116D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.942D-04 0.147D-02-0.740D-02-0.838D-01-0.675D-01 0.116D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=6.52D-05 MaxDP=6.16D-04 DE=-3.17D-04 OVMax= 3.20D-03 Cycle 7 Pass 1 IDiag 1: E= -458.416250972309 Delta-E= -0.000023614572 Rises=F Damp=F DIIS: error= 1.84D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -458.416250972309 IErMin= 7 ErrMin= 1.84D-04 ErrMax= 1.84D-04 EMaxC= 1.00D-01 BMatC= 1.35D-06 BMatP= 6.25D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.84D-03 Coeff-Com: 0.479D-04 0.102D-02-0.269D-02-0.441D-01-0.786D-01 0.288D+00 Coeff-Com: 0.836D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.478D-04 0.102D-02-0.269D-02-0.441D-01-0.784D-01 0.288D+00 Coeff: 0.836D+00 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=2.35D-05 MaxDP=3.50D-04 DE=-2.36D-05 OVMax= 8.77D-04 Cycle 8 Pass 1 IDiag 1: E= -458.416254867011 Delta-E= -0.000003894702 Rises=F Damp=F DIIS: error= 9.65D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -458.416254867011 IErMin= 8 ErrMin= 9.65D-05 ErrMax= 9.65D-05 EMaxC= 1.00D-01 BMatC= 1.96D-07 BMatP= 1.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D-04-0.588D-03 0.206D-02 0.293D-01 0.236D-01-0.267D+00 Coeff-Com: -0.267D+00 0.148D+01 Coeff: -0.279D-04-0.588D-03 0.206D-02 0.293D-01 0.236D-01-0.267D+00 Coeff: -0.267D+00 0.148D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=1.54D-05 MaxDP=1.82D-04 DE=-3.89D-06 OVMax= 8.85D-04 Cycle 9 Pass 1 IDiag 1: E= -458.416256081541 Delta-E= -0.000001214529 Rises=F Damp=F DIIS: error= 3.01D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -458.416256081541 IErMin= 9 ErrMin= 3.01D-05 ErrMax= 3.01D-05 EMaxC= 1.00D-01 BMatC= 2.79D-08 BMatP= 1.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-04-0.263D-03 0.894D-03 0.127D-01 0.123D-01-0.991D-01 Coeff-Com: -0.156D+00 0.419D+00 0.811D+00 Coeff: -0.129D-04-0.263D-03 0.894D-03 0.127D-01 0.123D-01-0.991D-01 Coeff: -0.156D+00 0.419D+00 0.811D+00 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=3.40D-06 MaxDP=5.27D-05 DE=-1.21D-06 OVMax= 1.39D-04 Cycle 10 Pass 1 IDiag 1: E= -458.416256158355 Delta-E= -0.000000076814 Rises=F Damp=F DIIS: error= 9.71D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -458.416256158355 IErMin=10 ErrMin= 9.71D-06 ErrMax= 9.71D-06 EMaxC= 1.00D-01 BMatC= 3.97D-09 BMatP= 2.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.314D-05 0.866D-04-0.286D-03-0.432D-02-0.421D-02 0.444D-01 Coeff-Com: 0.366D-01-0.245D+00 0.849D-02 0.116D+01 Coeff: 0.314D-05 0.866D-04-0.286D-03-0.432D-02-0.421D-02 0.444D-01 Coeff: 0.366D-01-0.245D+00 0.849D-02 0.116D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=2.11D-05 DE=-7.68D-08 OVMax= 9.32D-05 Cycle 11 Pass 1 IDiag 1: E= -458.416256177356 Delta-E= -0.000000019001 Rises=F Damp=F DIIS: error= 6.26D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -458.416256177356 IErMin=11 ErrMin= 6.26D-06 ErrMax= 6.26D-06 EMaxC= 1.00D-01 BMatC= 8.21D-10 BMatP= 3.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.911D-06-0.110D-04 0.168D-04 0.581D-03 0.194D-03-0.103D-01 Coeff-Com: 0.316D-02 0.882D-01-0.186D+00-0.560D+00 0.166D+01 Coeff: 0.911D-06-0.110D-04 0.168D-04 0.581D-03 0.194D-03-0.103D-01 Coeff: 0.316D-02 0.882D-01-0.186D+00-0.560D+00 0.166D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=9.32D-07 MaxDP=1.58D-05 DE=-1.90D-08 OVMax= 5.31D-05 Cycle 12 Pass 1 IDiag 1: E= -458.416256182440 Delta-E= -0.000000005085 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -458.416256182440 IErMin=12 ErrMin= 1.48D-06 ErrMax= 1.48D-06 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 8.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.575D-06-0.162D-04 0.501D-04 0.823D-03 0.754D-03-0.882D-02 Coeff-Com: -0.610D-02 0.529D-01-0.329D-01-0.251D+00 0.184D+00 0.106D+01 Coeff: -0.575D-06-0.162D-04 0.501D-04 0.823D-03 0.754D-03-0.882D-02 Coeff: -0.610D-02 0.529D-01-0.329D-01-0.251D+00 0.184D+00 0.106D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=3.13D-07 MaxDP=5.51D-06 DE=-5.08D-09 OVMax= 1.83D-05 Cycle 13 Pass 1 IDiag 1: E= -458.416256183028 Delta-E= -0.000000000588 Rises=F Damp=F DIIS: error= 6.14D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -458.416256183028 IErMin=13 ErrMin= 6.14D-07 ErrMax= 6.14D-07 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 1.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.974D-07 0.318D-05-0.453D-05-0.159D-03-0.751D-04 0.256D-02 Coeff-Com: -0.583D-03-0.194D-01 0.360D-01 0.131D+00-0.327D+00-0.107D+00 Coeff-Com: 0.128D+01 Coeff: -0.974D-07 0.318D-05-0.453D-05-0.159D-03-0.751D-04 0.256D-02 Coeff: -0.583D-03-0.194D-01 0.360D-01 0.131D+00-0.327D+00-0.107D+00 Coeff: 0.128D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=2.09D-06 DE=-5.88D-10 OVMax= 6.91D-06 Cycle 14 Pass 1 IDiag 1: E= -458.416256183099 Delta-E= -0.000000000071 Rises=F Damp=F DIIS: error= 1.52D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -458.416256183099 IErMin=14 ErrMin= 1.52D-07 ErrMax= 1.52D-07 EMaxC= 1.00D-01 BMatC= 6.18D-13 BMatP= 1.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.411D-07 0.178D-06-0.176D-05-0.139D-04-0.207D-04-0.278D-04 Coeff-Com: 0.284D-03 0.124D-02-0.557D-02-0.153D-01 0.607D-01-0.540D-01 Coeff-Com: -0.251D+00 0.126D+01 Coeff: 0.411D-07 0.178D-06-0.176D-05-0.139D-04-0.207D-04-0.278D-04 Coeff: 0.284D-03 0.124D-02-0.557D-02-0.153D-01 0.607D-01-0.540D-01 Coeff: -0.251D+00 0.126D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=2.65D-08 MaxDP=3.70D-07 DE=-7.09D-11 OVMax= 1.78D-06 Cycle 15 Pass 1 IDiag 1: E= -458.416256183106 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 3.05D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -458.416256183106 IErMin=15 ErrMin= 3.05D-08 ErrMax= 3.05D-08 EMaxC= 1.00D-01 BMatC= 5.92D-14 BMatP= 6.18D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-07-0.174D-06-0.146D-06 0.732D-05-0.820D-06-0.169D-03 Coeff-Com: 0.921D-04 0.161D-02-0.355D-02-0.124D-01 0.366D-01-0.855D-02 Coeff-Com: -0.146D+00 0.307D+00 0.825D+00 Coeff: 0.144D-07-0.174D-06-0.146D-06 0.732D-05-0.820D-06-0.169D-03 Coeff: 0.921D-04 0.161D-02-0.355D-02-0.124D-01 0.366D-01-0.855D-02 Coeff: -0.146D+00 0.307D+00 0.825D+00 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=4.37D-09 MaxDP=5.00D-08 DE=-6.37D-12 OVMax= 2.60D-07 SCF Done: E(RHF) = -458.416256183 A.U. after 15 cycles Convg = 0.4371D-08 -V/T = 1.9985 KE= 4.590911135205D+02 PE=-2.300990833962D+03 EE= 7.672381455878D+02 Leave Link 502 at Fri Mar 4 17:55:55 2011, MaxMem= 33554432 cpu: 3.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Mar 4 17:55:55 2011, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 4 17:55:55 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Petite list used in FoFCou. Leave Link 703 at Fri Mar 4 17:56:00 2011, MaxMem= 33554432 cpu: 4.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-4.71030331D-03-9.70333906D-02-2.81733107D-32 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003886366 -0.004189136 0.000000000 2 6 0.009130265 0.015506166 0.000000000 3 6 0.004656175 -0.022461098 0.000000000 4 6 0.004892032 -0.000127169 0.000000000 5 6 0.003433245 0.003604897 0.000000000 6 6 -0.003715198 -0.000059435 0.000000000 7 1 0.000884357 -0.000720961 0.000000000 8 6 -0.013676729 0.015481359 0.000000000 9 6 -0.008882440 0.003608363 0.000000000 10 1 -0.000324831 -0.000551951 0.000000000 11 1 0.000674697 0.000457794 0.000000000 12 6 0.003758919 -0.007407684 0.000000000 13 6 0.005249454 0.002760690 0.000000000 14 1 0.000609445 -0.000752109 0.000000000 15 1 -0.001345927 0.000767963 0.000000000 16 1 -0.001653281 -0.000917537 0.000000000 17 6 0.002148340 -0.002840756 0.000000000 18 6 -0.001908497 -0.003571337 0.000000000 19 1 0.000800482 0.000642382 0.000000000 20 1 -0.000844140 0.000769560 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.022461098 RMS 0.005178045 Leave Link 716 at Fri Mar 4 17:56:00 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013180345 RMS 0.002129503 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .21295D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.96D-02 DEPred=-1.97D-02 R= 9.96D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9979D-01 Trust test= 9.96D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00785 0.01093 0.01250 0.01630 0.01756 Eigenvalues --- 0.01824 0.01853 0.01871 0.01993 0.02010 Eigenvalues --- 0.02065 0.02119 0.02132 0.02175 0.02280 Eigenvalues --- 0.02345 0.02560 0.15913 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16044 Eigenvalues --- 0.22056 0.22165 0.22686 0.23461 0.23588 Eigenvalues --- 0.24879 0.24906 0.27553 0.29083 0.34008 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37305 0.39730 0.40551 Eigenvalues --- 0.41064 0.42464 0.43001 0.45354 0.46500 Eigenvalues --- 0.49012 0.49298 0.52047 0.553031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.22183302D-03 EMin= 7.84663838D-03 Quartic linear search produced a step of 0.09231. Iteration 1 RMS(Cart)= 0.00604638 RMS(Int)= 0.00005214 Iteration 2 RMS(Cart)= 0.00007272 RMS(Int)= 0.00002880 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002880 ClnCor: largest displacement from symmetrization is 1.48D-10 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56841 -0.00107 0.00197 -0.00331 -0.00131 2.56709 R2 2.69450 -0.00133 0.00029 -0.00513 -0.00481 2.68970 R3 2.02462 0.00038 0.00024 0.00092 0.00116 2.02578 R4 2.63718 0.00860 0.00532 0.01728 0.02254 2.65972 R5 2.80933 -0.00197 -0.00977 -0.00073 -0.01048 2.79885 R6 2.60930 -0.00241 0.00409 -0.00589 -0.00187 2.60742 R7 2.62068 0.01318 0.00357 0.02881 0.03229 2.65297 R8 2.68878 -0.00088 0.00263 -0.00468 -0.00209 2.68669 R9 2.66839 0.00462 0.00052 0.01049 0.01099 2.67938 R10 2.58731 -0.00304 -0.00264 -0.00631 -0.00895 2.57836 R11 2.02582 0.00053 0.00035 0.00126 0.00161 2.02743 R12 2.02476 0.00038 0.00025 0.00091 0.00116 2.02593 R13 2.57740 -0.00173 -0.00498 0.00048 -0.00448 2.57292 R14 2.80664 -0.00147 -0.00995 0.00243 -0.00750 2.79914 R15 2.59707 -0.00381 -0.00951 -0.00409 -0.01358 2.58349 R16 2.02517 0.00070 0.00029 0.00179 0.00208 2.02725 R17 2.67208 0.00422 -0.00124 0.01055 0.00935 2.68143 R18 2.02391 0.00085 0.00018 0.00235 0.00253 2.02644 R19 2.02357 0.00090 0.00014 0.00250 0.00264 2.02621 R20 2.53848 0.00080 -0.01168 0.00840 -0.00320 2.53528 R21 2.01685 0.00112 -0.00048 0.00367 0.00319 2.02004 R22 2.01708 0.00099 -0.00045 0.00329 0.00284 2.01992 A1 2.05878 0.00176 0.00046 0.00859 0.00909 2.06787 A2 2.12814 0.00021 0.00124 0.00145 0.00268 2.13081 A3 2.09627 -0.00197 -0.00170 -0.01005 -0.01176 2.08451 A4 2.08747 -0.00552 -0.00196 -0.01879 -0.02073 2.06674 A5 2.35772 0.00463 0.00632 0.00921 0.01555 2.37328 A6 1.83799 0.00089 -0.00436 0.00959 0.00518 1.84317 A7 2.16609 0.00297 0.00047 0.01060 0.01112 2.17721 A8 1.94651 -0.00481 -0.00057 -0.01689 -0.01751 1.92900 A9 2.17058 0.00185 0.00009 0.00629 0.00639 2.17697 A10 2.02606 -0.00144 -0.00178 -0.00269 -0.00451 2.02154 A11 2.02840 -0.00160 -0.00239 -0.00292 -0.00537 2.02303 A12 2.22873 0.00303 0.00417 0.00561 0.00988 2.23861 A13 2.09635 0.00024 0.00094 -0.00179 -0.00091 2.09544 A14 2.09514 -0.00048 -0.00031 -0.00172 -0.00200 2.09314 A15 2.09169 0.00024 -0.00063 0.00352 0.00292 2.09461 A16 2.13162 0.00199 0.00186 0.00409 0.00595 2.13758 A17 2.07362 -0.00172 -0.00113 -0.00676 -0.00789 2.06573 A18 2.07794 -0.00027 -0.00073 0.00267 0.00194 2.07988 A19 2.08111 -0.00404 -0.00240 -0.01244 -0.01483 2.06628 A20 1.84301 -0.00028 -0.00390 0.00573 0.00177 1.84478 A21 2.35907 0.00432 0.00630 0.00671 0.01306 2.37213 A22 2.09132 0.00123 0.00060 0.00339 0.00395 2.09527 A23 2.10337 -0.00129 0.00039 -0.00706 -0.00665 2.09671 A24 2.08849 0.00007 -0.00099 0.00367 0.00271 2.09120 A25 2.13499 0.00108 0.00286 -0.00121 0.00168 2.13667 A26 2.06953 0.00077 -0.00185 0.00994 0.00807 2.07760 A27 2.07867 -0.00185 -0.00101 -0.00872 -0.00975 2.06892 A28 2.05996 0.00149 0.00124 0.00690 0.00818 2.06814 A29 2.12100 0.00094 0.00025 0.00701 0.00724 2.12824 A30 2.10222 -0.00243 -0.00149 -0.01391 -0.01542 2.08680 A31 1.89900 0.00191 0.00448 0.00038 0.00494 1.90394 A32 2.18122 -0.00119 -0.00324 -0.00071 -0.00399 2.17723 A33 2.20296 -0.00071 -0.00123 0.00033 -0.00095 2.20202 A34 1.89827 0.00230 0.00435 0.00119 0.00562 1.90389 A35 2.18154 -0.00141 -0.00318 -0.00123 -0.00445 2.17708 A36 2.20338 -0.00089 -0.00117 0.00004 -0.00117 2.20221 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.013180 0.000450 NO RMS Force 0.002130 0.000300 NO Maximum Displacement 0.024160 0.001800 NO RMS Displacement 0.006040 0.001200 NO Predicted change in Energy=-7.881887D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 4 17:56:00 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.371607 0.299495 0.000000 2 6 0 1.166794 0.927037 0.000000 3 6 0 0.000937 0.138542 0.000000 4 6 0 -0.015287 -1.241151 0.000000 5 6 0 1.257079 -1.875518 0.000000 6 6 0 2.395619 -1.123627 0.000000 7 1 0 3.296218 0.841963 0.000000 8 6 0 -1.143340 0.951892 0.000000 9 6 0 -1.297818 -1.845689 0.000000 10 1 0 1.321239 -2.946467 0.000000 11 1 0 3.347499 -1.616848 0.000000 12 6 0 -2.421623 -1.067173 0.000000 13 6 0 -2.364923 0.350646 0.000000 14 1 0 -1.389364 -2.914552 0.000000 15 1 0 -3.383379 -1.541459 0.000000 16 1 0 -3.275653 0.916536 0.000000 17 6 0 -0.643849 2.346376 0.000000 18 6 0 0.697685 2.331871 0.000000 19 1 0 1.337931 3.187804 0.000000 20 1 0 -1.265306 3.216126 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358448 0.000000 3 C 2.376127 1.407461 0.000000 4 C 2.840925 2.469485 1.379789 0.000000 5 C 2.443942 2.804008 2.373674 1.421737 0.000000 6 C 1.423325 2.390656 2.706949 2.413769 1.364409 7 H 1.071996 2.131122 3.369521 3.912215 3.397467 8 C 3.574978 2.310267 1.403890 2.466159 3.708942 9 C 4.250470 3.709760 2.371485 1.417869 2.555071 10 H 3.411677 3.876581 3.355664 2.166657 1.072869 11 H 2.150520 3.350645 3.779004 3.383708 2.106364 12 C 4.984259 4.105315 2.706021 2.412617 3.766467 13 C 4.736806 3.578443 2.375349 2.838064 4.251436 14 H 4.947221 4.614298 3.354746 2.165262 2.843106 15 H 6.042266 5.176635 3.778360 3.381454 4.652467 16 H 5.680870 4.442460 3.367687 3.909680 5.323647 17 C 3.644543 2.300642 2.300061 3.642176 4.630110 18 C 2.632977 1.481089 2.301336 3.643462 4.244413 19 H 3.067705 2.267235 3.329497 4.631074 5.063967 20 H 4.661960 3.339916 3.327896 4.629241 5.682188 6 7 8 9 10 6 C 0.000000 7 H 2.162087 0.000000 8 C 4.102683 4.440918 0.000000 9 C 3.763356 5.322465 2.801843 0.000000 10 H 2.115901 4.272322 4.612087 2.840981 0.000000 11 H 1.072074 2.459345 5.173592 4.650951 2.423555 12 C 4.817573 6.028142 2.389693 1.367123 4.188169 13 C 4.983598 5.682421 1.361530 2.441844 4.945578 14 H 4.187303 6.005504 3.874264 1.072777 2.710791 15 H 5.794084 7.092088 3.351802 2.107634 4.909937 16 H 6.027072 6.572294 2.132607 3.397310 6.004515 17 C 4.612948 4.217509 1.481242 4.242769 5.645862 18 C 3.850124 2.995363 2.300807 4.629691 5.315042 19 H 4.439273 3.055791 3.340061 5.681833 6.134293 20 H 5.677661 5.142388 2.267517 5.061920 6.683395 11 12 13 14 15 11 H 0.000000 12 C 5.795250 0.000000 13 C 6.041755 1.418952 0.000000 14 H 4.911406 2.116216 3.407820 0.000000 15 H 6.731301 1.072344 2.148794 2.421050 0.000000 16 H 7.091134 2.159738 1.072222 4.270284 2.460354 17 C 5.624767 3.848740 2.635344 5.313489 4.756079 18 C 4.755407 4.613414 3.647578 5.646303 5.626524 19 H 5.207979 5.677946 4.664825 6.684077 6.682567 20 H 6.680989 4.436634 3.069224 6.131934 5.207768 16 17 18 19 20 16 H 0.000000 17 C 2.995136 0.000000 18 C 4.217889 1.341612 0.000000 19 H 5.142355 2.153010 1.068895 0.000000 20 H 3.054441 1.068959 2.152961 2.603391 0.000000 Stoichiometry C12H8 Framework group CS[SG(C12H8)] Deg. of freedom 37 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.369599 0.310814 0.000000 2 6 0 -1.160824 0.930689 0.000000 3 6 0 0.000000 0.134804 0.000000 4 6 0 0.007459 -1.244965 0.000000 5 6 0 -1.268911 -1.871236 0.000000 6 6 0 -2.402652 -1.112128 0.000000 7 1 0 -3.290745 0.859144 0.000000 8 6 0 1.149421 0.940868 0.000000 9 6 0 1.286124 -1.857638 0.000000 10 1 0 -1.339874 -2.941756 0.000000 11 1 0 -3.357646 -1.599291 0.000000 12 6 0 2.414852 -1.086277 0.000000 13 6 0 2.367160 0.331873 0.000000 14 1 0 1.370877 -2.927062 0.000000 15 1 0 3.373575 -1.566664 0.000000 16 1 0 3.281467 0.891966 0.000000 17 6 0 0.658799 2.338497 0.000000 18 6 0 -0.682800 2.332515 0.000000 19 1 0 -1.317595 3.192497 0.000000 20 1 0 1.285769 3.204281 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5304205 1.2399221 0.6849702 Leave Link 202 at Fri Mar 4 17:56:00 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 4-31G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 100 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 272 primitive gaussians, 124 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 615.6559905974 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 20 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Mar 4 17:56:00 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 100 24 NBsUse= 124 1.00D-06 NBFU= 100 24 Leave Link 302 at Fri Mar 4 17:56:00 2011, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 4 17:56:00 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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 of the initial guess is 1-A'. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -459.094044736944 Leave Link 401 at Fri Mar 4 17:56:01 2011, MaxMem= 33554432 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=31077669. IEnd= 66030 IEndB= 66030 NGot= 33554432 MDV= 3485390 LenX= 3485390 LenY= 3469573 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -458.414615803692 DIIS: error= 3.15D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -458.414615803692 IErMin= 1 ErrMin= 3.15D-03 ErrMax= 3.15D-03 EMaxC= 1.00D-01 BMatC= 1.79D-03 BMatP= 1.79D-03 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.15D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.361 Goal= None Shift= 0.000 GapD= 0.361 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.64D-04 MaxDP=3.97D-03 OVMax= 5.30D-03 Cycle 2 Pass 1 IDiag 1: E= -458.416928161829 Delta-E= -0.002312358137 Rises=F Damp=F DIIS: error= 6.99D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -458.416928161829 IErMin= 2 ErrMin= 6.99D-04 ErrMax= 6.99D-04 EMaxC= 1.00D-01 BMatC= 1.01D-04 BMatP= 1.79D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.99D-03 Coeff-Com: -0.206D+00 0.121D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.205D+00 0.120D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=1.48D-04 MaxDP=1.27D-03 DE=-2.31D-03 OVMax= 3.38D-03 Cycle 3 Pass 1 IDiag 1: E= -458.417089440509 Delta-E= -0.000161278680 Rises=F Damp=F DIIS: error= 4.96D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -458.417089440509 IErMin= 3 ErrMin= 4.96D-04 ErrMax= 4.96D-04 EMaxC= 1.00D-01 BMatC= 1.32D-05 BMatP= 1.01D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.96D-03 Coeff-Com: -0.868D-01 0.356D+00 0.731D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.864D-01 0.354D+00 0.733D+00 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=5.41D-05 MaxDP=7.23D-04 DE=-1.61D-04 OVMax= 1.41D-03 Cycle 4 Pass 1 IDiag 1: E= -458.417106406702 Delta-E= -0.000016966193 Rises=F Damp=F DIIS: error= 1.60D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -458.417106406702 IErMin= 4 ErrMin= 1.60D-04 ErrMax= 1.60D-04 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 1.32D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 Coeff-Com: 0.126D-01-0.921D-01 0.107D+00 0.972D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.126D-01-0.919D-01 0.107D+00 0.972D+00 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=2.16D-05 MaxDP=2.55D-04 DE=-1.70D-05 OVMax= 7.93D-04 Cycle 5 Pass 1 IDiag 1: E= -458.417108969286 Delta-E= -0.000002562584 Rises=F Damp=F DIIS: error= 6.08D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -458.417108969286 IErMin= 5 ErrMin= 6.08D-05 ErrMax= 6.08D-05 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 1.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.649D-02-0.297D-01-0.325D-01 0.576D-01 0.998D+00 Coeff: 0.649D-02-0.297D-01-0.325D-01 0.576D-01 0.998D+00 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=7.61D-06 MaxDP=1.24D-04 DE=-2.56D-06 OVMax= 4.17D-04 Cycle 6 Pass 1 IDiag 1: E= -458.417109507000 Delta-E= -0.000000537714 Rises=F Damp=F DIIS: error= 3.62D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -458.417109507000 IErMin= 6 ErrMin= 3.62D-05 ErrMax= 3.62D-05 EMaxC= 1.00D-01 BMatC= 2.95D-08 BMatP= 1.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-02 0.248D-01-0.274D-01-0.281D+00-0.492D-02 0.129D+01 Coeff: -0.329D-02 0.248D-01-0.274D-01-0.281D+00-0.492D-02 0.129D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=6.14D-06 MaxDP=1.11D-04 DE=-5.38D-07 OVMax= 4.06D-04 Cycle 7 Pass 1 IDiag 1: E= -458.417109734055 Delta-E= -0.000000227055 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -458.417109734055 IErMin= 7 ErrMin= 1.31D-05 ErrMax= 1.31D-05 EMaxC= 1.00D-01 BMatC= 3.29D-09 BMatP= 2.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-03 0.492D-04 0.807D-02 0.286D-01-0.124D+00-0.125D+00 Coeff-Com: 0.121D+01 Coeff: -0.265D-03 0.492D-04 0.807D-02 0.286D-01-0.124D+00-0.125D+00 Coeff: 0.121D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=1.90D-06 MaxDP=3.14D-05 DE=-2.27D-07 OVMax= 1.35D-04 Cycle 8 Pass 1 IDiag 1: E= -458.417109757880 Delta-E= -0.000000023825 Rises=F Damp=F DIIS: error= 4.95D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -458.417109757880 IErMin= 8 ErrMin= 4.95D-06 ErrMax= 4.95D-06 EMaxC= 1.00D-01 BMatC= 7.98D-10 BMatP= 3.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.619D-03-0.519D-02 0.793D-02 0.668D-01-0.422D-01-0.292D+00 Coeff-Com: 0.338D+00 0.926D+00 Coeff: 0.619D-03-0.519D-02 0.793D-02 0.668D-01-0.422D-01-0.292D+00 Coeff: 0.338D+00 0.926D+00 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=7.93D-07 MaxDP=1.14D-05 DE=-2.38D-08 OVMax= 5.44D-05 Cycle 9 Pass 1 IDiag 1: E= -458.417109761856 Delta-E= -0.000000003977 Rises=F Damp=F DIIS: error= 1.46D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -458.417109761856 IErMin= 9 ErrMin= 1.46D-06 ErrMax= 1.46D-06 EMaxC= 1.00D-01 BMatC= 9.26D-11 BMatP= 7.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.788D-06 0.294D-03-0.179D-02-0.734D-02 0.163D-01 0.439D-01 Coeff-Com: -0.209D+00-0.643D-01 0.122D+01 Coeff: -0.788D-06 0.294D-03-0.179D-02-0.734D-02 0.163D-01 0.439D-01 Coeff: -0.209D+00-0.643D-01 0.122D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=3.10D-07 MaxDP=5.29D-06 DE=-3.98D-09 OVMax= 2.05D-05 Cycle 10 Pass 1 IDiag 1: E= -458.417109762414 Delta-E= -0.000000000558 Rises=F Damp=F DIIS: error= 5.64D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -458.417109762414 IErMin=10 ErrMin= 5.64D-07 ErrMax= 5.64D-07 EMaxC= 1.00D-01 BMatC= 1.24D-11 BMatP= 9.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.895D-04 0.799D-03-0.147D-02-0.106D-01 0.671D-02 0.529D-01 Coeff-Com: -0.776D-01-0.145D+00 0.164D+00 0.101D+01 Coeff: -0.895D-04 0.799D-03-0.147D-02-0.106D-01 0.671D-02 0.529D-01 Coeff: -0.776D-01-0.145D+00 0.164D+00 0.101D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=9.62D-08 MaxDP=1.61D-06 DE=-5.58D-10 OVMax= 5.41D-06 Cycle 11 Pass 1 IDiag 1: E= -458.417109762479 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -458.417109762479 IErMin=11 ErrMin= 1.95D-07 ErrMax= 1.95D-07 EMaxC= 1.00D-01 BMatC= 1.62D-12 BMatP= 1.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.284D-04-0.289D-03 0.662D-03 0.452D-02-0.546D-02-0.205D-01 Coeff-Com: 0.513D-01 0.505D-01-0.225D+00-0.259D+00 0.140D+01 Coeff: 0.284D-04-0.289D-03 0.662D-03 0.452D-02-0.546D-02-0.205D-01 Coeff: 0.513D-01 0.505D-01-0.225D+00-0.259D+00 0.140D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=4.56D-08 MaxDP=6.77D-07 DE=-6.50D-11 OVMax= 2.41D-06 Cycle 12 Pass 1 IDiag 1: E= -458.417109762488 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 5.19D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -458.417109762488 IErMin=12 ErrMin= 5.19D-08 ErrMax= 5.19D-08 EMaxC= 1.00D-01 BMatC= 1.30D-13 BMatP= 1.62D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.692D-05-0.611D-04 0.104D-03 0.876D-03-0.858D-03-0.360D-02 Coeff-Com: 0.631D-02 0.986D-02-0.178D-01-0.522D-01-0.150D-01 0.107D+01 Coeff: 0.692D-05-0.611D-04 0.104D-03 0.876D-03-0.858D-03-0.360D-02 Coeff: 0.631D-02 0.986D-02-0.178D-01-0.522D-01-0.150D-01 0.107D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=9.39D-09 MaxDP=1.09D-07 DE=-8.19D-12 OVMax= 4.32D-07 SCF Done: E(RHF) = -458.417109762 A.U. after 12 cycles Convg = 0.9394D-08 -V/T = 1.9986 KE= 4.590500785328D+02 PE=-2.299775764643D+03 EE= 7.666525857503D+02 Leave Link 502 at Fri Mar 4 17:56:04 2011, MaxMem= 33554432 cpu: 2.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Mar 4 17:56:04 2011, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 4 17:56:04 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Petite list used in FoFCou. Leave Link 703 at Fri Mar 4 17:56:09 2011, MaxMem= 33554432 cpu: 4.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-2.20673972D-03-8.50530051D-02-3.04860755D-33 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068809 -0.000517636 0.000000000 2 6 0.000410822 0.001709951 0.000000000 3 6 0.001132227 -0.004448903 0.000000000 4 6 0.001629570 0.003881179 0.000000000 5 6 -0.000929764 -0.000710675 0.000000000 6 6 0.000846457 0.000483516 0.000000000 7 1 0.000411497 -0.000165018 0.000000000 8 6 -0.003241640 0.001826295 0.000000000 9 6 -0.001811850 -0.000665267 0.000000000 10 1 -0.000036793 0.000028729 0.000000000 11 1 0.000111674 0.000221671 0.000000000 12 6 0.000161693 -0.002058676 0.000000000 13 6 0.001384487 0.002435560 0.000000000 14 1 0.000365384 -0.000070533 0.000000000 15 1 -0.000004497 0.000493331 0.000000000 16 1 -0.000352375 -0.000339166 0.000000000 17 6 -0.000981292 -0.000930087 0.000000000 18 6 0.000964451 -0.000963632 0.000000000 19 1 -0.000072306 -0.000080699 0.000000000 20 1 0.000081062 -0.000129939 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004448903 RMS 0.001145748 Leave Link 716 at Fri Mar 4 17:56:09 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002560302 RMS 0.000490265 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .49026D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -8.54D-04 DEPred=-7.88D-04 R= 1.08D+00 SS= 1.41D+00 RLast= 7.09D-02 DXNew= 8.4853D-01 2.1273D-01 Trust test= 1.08D+00 RLast= 7.09D-02 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00785 0.01093 0.01250 0.01618 0.01756 Eigenvalues --- 0.01824 0.01852 0.01857 0.01993 0.02013 Eigenvalues --- 0.02063 0.02117 0.02129 0.02175 0.02280 Eigenvalues --- 0.02349 0.02560 0.15155 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16038 Eigenvalues --- 0.22074 0.22180 0.22675 0.23198 0.23494 Eigenvalues --- 0.24903 0.25548 0.27463 0.28024 0.34946 Eigenvalues --- 0.37227 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37277 0.37367 0.39572 0.40308 Eigenvalues --- 0.41119 0.42231 0.43045 0.45387 0.46696 Eigenvalues --- 0.48955 0.49326 0.51175 0.548571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.15526148D-05 EMin= 7.85422762D-03 Quartic linear search produced a step of 0.13942. Iteration 1 RMS(Cart)= 0.00189906 RMS(Int)= 0.00000341 Iteration 2 RMS(Cart)= 0.00000316 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000187 ClnCor: largest displacement from symmetrization is 6.62D-10 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56709 0.00055 -0.00018 0.00145 0.00127 2.56836 R2 2.68970 -0.00047 -0.00067 -0.00056 -0.00123 2.68847 R3 2.02578 0.00027 0.00016 0.00073 0.00089 2.02667 R4 2.65972 0.00095 0.00314 0.00025 0.00339 2.66311 R5 2.79885 -0.00086 -0.00146 -0.00312 -0.00458 2.79427 R6 2.60742 -0.00256 -0.00026 -0.00539 -0.00565 2.60177 R7 2.65297 0.00249 0.00450 0.00280 0.00731 2.66027 R8 2.68669 0.00005 -0.00029 0.00030 0.00001 2.68670 R9 2.67938 0.00152 0.00153 0.00284 0.00437 2.68375 R10 2.57836 0.00079 -0.00125 0.00267 0.00142 2.57978 R11 2.02743 -0.00003 0.00022 -0.00023 0.00000 2.02743 R12 2.02593 0.00000 0.00016 -0.00010 0.00006 2.02598 R13 2.57292 -0.00121 -0.00062 -0.00265 -0.00327 2.56965 R14 2.79914 -0.00104 -0.00105 -0.00377 -0.00482 2.79432 R15 2.58349 -0.00022 -0.00189 0.00028 -0.00161 2.58187 R16 2.02725 0.00004 0.00029 -0.00006 0.00023 2.02748 R17 2.68143 0.00142 0.00130 0.00307 0.00437 2.68580 R18 2.02644 -0.00021 0.00035 -0.00088 -0.00053 2.02591 R19 2.02621 0.00012 0.00037 0.00013 0.00050 2.02670 R20 2.53528 0.00103 -0.00045 0.00221 0.00176 2.53704 R21 2.02004 -0.00015 0.00045 -0.00078 -0.00034 2.01970 R22 2.01992 -0.00011 0.00040 -0.00061 -0.00021 2.01970 A1 2.06787 -0.00009 0.00127 -0.00056 0.00071 2.06858 A2 2.13081 0.00040 0.00037 0.00218 0.00255 2.13336 A3 2.08451 -0.00031 -0.00164 -0.00161 -0.00326 2.08125 A4 2.06674 -0.00008 -0.00289 0.00162 -0.00127 2.06547 A5 2.37328 0.00030 0.00217 0.00022 0.00238 2.37566 A6 1.84317 -0.00022 0.00072 -0.00184 -0.00112 1.84205 A7 2.17721 0.00003 0.00155 -0.00149 0.00006 2.17727 A8 1.92900 -0.00014 -0.00244 0.00191 -0.00053 1.92847 A9 2.17697 0.00010 0.00089 -0.00042 0.00047 2.17744 A10 2.02154 0.00053 -0.00063 0.00226 0.00163 2.02317 A11 2.02303 0.00018 -0.00075 0.00113 0.00038 2.02341 A12 2.23861 -0.00071 0.00138 -0.00339 -0.00201 2.23660 A13 2.09544 -0.00006 -0.00013 -0.00027 -0.00040 2.09503 A14 2.09314 -0.00001 -0.00028 0.00011 -0.00017 2.09297 A15 2.09461 0.00006 0.00041 0.00016 0.00057 2.09518 A16 2.13758 -0.00033 0.00083 -0.00155 -0.00072 2.13685 A17 2.06573 -0.00009 -0.00110 -0.00057 -0.00167 2.06406 A18 2.07988 0.00042 0.00027 0.00212 0.00239 2.08227 A19 2.06628 0.00007 -0.00207 0.00147 -0.00060 2.06568 A20 1.84478 -0.00048 0.00025 -0.00213 -0.00188 1.84290 A21 2.37213 0.00041 0.00182 0.00066 0.00248 2.37461 A22 2.09527 -0.00011 0.00055 -0.00096 -0.00042 2.09486 A23 2.09671 -0.00032 -0.00093 -0.00175 -0.00267 2.09404 A24 2.09120 0.00043 0.00038 0.00271 0.00309 2.09429 A25 2.13667 -0.00008 0.00023 -0.00010 0.00013 2.13680 A26 2.07760 0.00049 0.00112 0.00244 0.00356 2.08116 A27 2.06892 -0.00041 -0.00136 -0.00234 -0.00370 2.06522 A28 2.06814 -0.00017 0.00114 -0.00112 0.00003 2.06817 A29 2.12824 0.00056 0.00101 0.00296 0.00397 2.13221 A30 2.08680 -0.00040 -0.00215 -0.00185 -0.00400 2.08280 A31 1.90394 0.00036 0.00069 0.00094 0.00163 1.90557 A32 2.17723 -0.00019 -0.00056 -0.00042 -0.00097 2.17626 A33 2.20202 -0.00017 -0.00013 -0.00052 -0.00066 2.20136 A34 1.90389 0.00048 0.00078 0.00111 0.00190 1.90579 A35 2.17708 -0.00023 -0.00062 -0.00036 -0.00098 2.17611 A36 2.20221 -0.00025 -0.00016 -0.00076 -0.00092 2.20129 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002560 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.007090 0.001800 NO RMS Displacement 0.001898 0.001200 NO Predicted change in Energy=-4.315517D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 4 17:56:09 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.373045 0.299123 0.000000 2 6 0 1.168153 0.927964 0.000000 3 6 0 0.001163 0.137941 0.000000 4 6 0 -0.014487 -1.238768 0.000000 5 6 0 1.257098 -1.874708 0.000000 6 6 0 2.396889 -1.123353 0.000000 7 1 0 3.299885 0.838712 0.000000 8 6 0 -1.146201 0.953621 0.000000 9 6 0 -1.298640 -1.845283 0.000000 10 1 0 1.319753 -2.945745 0.000000 11 1 0 3.349565 -1.615102 0.000000 12 6 0 -2.422019 -1.067651 0.000000 13 6 0 -2.365921 0.352507 0.000000 14 1 0 -1.386510 -2.914577 0.000000 15 1 0 -3.385042 -1.538726 0.000000 16 1 0 -3.279405 0.914442 0.000000 17 6 0 -0.644839 2.344723 0.000000 18 6 0 0.697619 2.329763 0.000000 19 1 0 1.337294 3.185981 0.000000 20 1 0 -1.265335 3.214942 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359120 0.000000 3 C 2.377352 1.409256 0.000000 4 C 2.839968 2.468474 1.376798 0.000000 5 C 2.443538 2.804083 2.372368 1.421741 0.000000 6 C 1.422675 2.391170 2.707465 2.414137 1.365159 7 H 1.072469 2.133600 3.372336 3.911647 3.396414 8 C 3.579589 2.314496 1.407756 2.467255 3.711508 9 C 4.252028 3.711598 2.371215 1.420179 2.555907 10 H 3.411538 3.876674 3.353774 2.166556 1.072868 11 H 2.148917 3.350484 3.779544 3.385036 2.108509 12 C 4.986052 4.107531 2.706523 2.413606 3.766596 13 C 4.739267 3.580618 2.376789 2.839260 4.252852 14 H 4.945920 4.614263 3.353133 2.165821 2.840773 15 H 6.044275 5.178431 3.778571 3.383876 4.654283 16 H 5.685843 4.447579 3.371214 3.911011 5.325338 17 C 3.645835 2.300902 2.299393 3.638510 4.628279 18 C 2.632594 1.478662 2.299812 3.638889 4.241532 19 H 3.067039 2.264343 3.328031 4.626631 5.061324 20 H 4.662597 3.339481 3.327454 4.626030 5.680423 6 7 8 9 10 6 C 0.000000 7 H 2.159884 0.000000 8 C 4.106983 4.447571 0.000000 9 C 3.765384 5.324496 2.803052 0.000000 10 H 2.116916 4.271187 4.613674 2.840246 0.000000 11 H 1.072104 2.454317 5.177861 4.653900 2.427086 12 C 4.819230 6.031120 2.390242 1.366269 4.186657 13 C 4.986233 5.686630 1.359800 2.443229 4.945974 14 H 4.186000 6.004122 3.875655 1.072898 2.706443 15 H 5.796832 7.095102 3.350255 2.108803 4.910682 16 H 6.030997 6.579726 2.133564 3.396986 6.004440 17 C 4.612989 4.222431 1.478691 4.240708 5.643463 18 C 3.848575 2.999170 2.300747 4.627748 5.312065 19 H 4.437691 3.059646 3.339338 5.679944 6.131751 20 H 5.677384 5.146621 2.264456 5.060334 6.681073 11 12 13 14 15 11 H 0.000000 12 C 5.797489 0.000000 13 C 6.044688 1.421266 0.000000 14 H 4.911114 2.117407 3.410730 0.000000 15 H 6.735040 1.072066 2.148341 2.426333 0.000000 16 H 7.095198 2.159585 1.072485 4.271351 2.455442 17 C 5.624543 3.847424 2.632688 5.311338 4.752882 18 C 4.753396 4.612436 3.646206 5.643288 5.624352 19 H 5.205730 5.676779 4.662872 6.681011 6.680069 20 H 6.680316 4.436048 3.066728 6.130716 5.204855 16 17 18 19 20 16 H 0.000000 17 C 2.997772 0.000000 18 C 4.221357 1.342542 0.000000 19 H 5.145270 2.153269 1.068781 0.000000 20 H 3.057577 1.068782 2.153307 2.602790 0.000000 Stoichiometry C12H8 Framework group CS[SG(C12H8)] Deg. of freedom 37 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.370417 0.315462 0.000000 2 6 0 -1.160192 0.933978 0.000000 3 6 0 0.000000 0.134006 0.000000 4 6 0 0.003878 -1.242787 0.000000 5 6 0 -1.273098 -1.867831 0.000000 6 6 0 -2.406423 -1.106758 0.000000 7 1 0 -3.292610 0.862957 0.000000 8 6 0 1.154296 0.939846 0.000000 9 6 0 1.282798 -1.860259 0.000000 10 1 0 -1.344908 -2.938293 0.000000 11 1 0 -3.363268 -1.590343 0.000000 12 6 0 2.412785 -1.092261 0.000000 13 6 0 2.368832 0.328324 0.000000 14 1 0 1.361522 -2.930265 0.000000 15 1 0 3.371745 -1.571553 0.000000 16 1 0 3.287088 0.882429 0.000000 17 6 0 0.664848 2.335184 0.000000 18 6 0 -0.677690 2.331703 0.000000 19 1 0 -1.310021 3.193359 0.000000 20 1 0 1.292761 3.200065 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5318609 1.2385402 0.6848363 Leave Link 202 at Fri Mar 4 17:56:09 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 4-31G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 100 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 272 primitive gaussians, 124 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 615.5992522548 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 20 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Mar 4 17:56:09 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 100 24 NBsUse= 124 1.00D-06 NBFU= 100 24 Leave Link 302 at Fri Mar 4 17:56:09 2011, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 4 17:56:09 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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 of the initial guess is 1-A'. Leave Link 401 at Fri Mar 4 17:56:09 2011, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=31077669. IEnd= 66030 IEndB= 66030 NGot= 33554432 MDV= 3485390 LenX= 3485390 LenY= 3469573 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -458.417104630263 DIIS: error= 2.91D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -458.417104630263 IErMin= 1 ErrMin= 2.91D-04 ErrMax= 2.91D-04 EMaxC= 1.00D-01 BMatC= 3.04D-05 BMatP= 3.04D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.91D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=7.28D-05 MaxDP=8.29D-04 OVMax= 1.26D-03 Cycle 2 Pass 1 IDiag 1: E= -458.417149054237 Delta-E= -0.000044423974 Rises=F Damp=F DIIS: error= 1.25D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -458.417149054237 IErMin= 2 ErrMin= 1.25D-04 ErrMax= 1.25D-04 EMaxC= 1.00D-01 BMatC= 1.81D-06 BMatP= 3.04D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 Coeff-Com: -0.227D+00 0.123D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.226D+00 0.123D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=2.28D-05 MaxDP=2.25D-04 DE=-4.44D-05 OVMax= 8.92D-04 Cycle 3 Pass 1 IDiag 1: E= -458.417153699271 Delta-E= -0.000004645034 Rises=F Damp=F DIIS: error= 6.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -458.417153699271 IErMin= 3 ErrMin= 6.04D-05 ErrMax= 6.04D-05 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 1.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.395D-01 0.101D+00 0.939D+00 Coeff: -0.395D-01 0.101D+00 0.939D+00 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=7.08D-06 MaxDP=1.03D-04 DE=-4.65D-06 OVMax= 3.73D-04 Cycle 4 Pass 1 IDiag 1: E= -458.417154241329 Delta-E= -0.000000542058 Rises=F Damp=F DIIS: error= 4.06D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -458.417154241329 IErMin= 4 ErrMin= 4.06D-05 ErrMax= 4.06D-05 EMaxC= 1.00D-01 BMatC= 3.74D-08 BMatP= 1.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.347D-01-0.187D+00 0.374D-01 0.111D+01 Coeff: 0.347D-01-0.187D+00 0.374D-01 0.111D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=5.07D-06 MaxDP=8.85D-05 DE=-5.42D-07 OVMax= 3.29D-04 Cycle 5 Pass 1 IDiag 1: E= -458.417154470839 Delta-E= -0.000000229510 Rises=F Damp=F DIIS: error= 2.09D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -458.417154470839 IErMin= 5 ErrMin= 2.09D-05 ErrMax= 2.09D-05 EMaxC= 1.00D-01 BMatC= 7.47D-09 BMatP= 3.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.509D-02-0.505D-02-0.173D+00-0.120D+00 0.129D+01 Coeff: 0.509D-02-0.505D-02-0.173D+00-0.120D+00 0.129D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=3.03D-06 MaxDP=5.77D-05 DE=-2.30D-07 OVMax= 2.12D-04 Cycle 6 Pass 1 IDiag 1: E= -458.417154533463 Delta-E= -0.000000062624 Rises=F Damp=F DIIS: error= 8.21D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -458.417154533463 IErMin= 6 ErrMin= 8.21D-06 ErrMax= 8.21D-06 EMaxC= 1.00D-01 BMatC= 1.53D-09 BMatP= 7.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.561D-02 0.366D-01-0.511D-01-0.271D+00 0.354D+00 0.937D+00 Coeff: -0.561D-02 0.366D-01-0.511D-01-0.271D+00 0.354D+00 0.937D+00 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=1.99D-05 DE=-6.26D-08 OVMax= 8.92D-05 Cycle 7 Pass 1 IDiag 1: E= -458.417154542057 Delta-E= -0.000000008594 Rises=F Damp=F DIIS: error= 2.39D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -458.417154542057 IErMin= 7 ErrMin= 2.39D-06 ErrMax= 2.39D-06 EMaxC= 1.00D-01 BMatC= 1.38D-10 BMatP= 1.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.878D-03-0.870D-02 0.348D-01 0.744D-01-0.234D+00-0.226D+00 Coeff-Com: 0.136D+01 Coeff: 0.878D-03-0.870D-02 0.348D-01 0.744D-01-0.234D+00-0.226D+00 Coeff: 0.136D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=4.29D-07 MaxDP=6.63D-06 DE=-8.59D-09 OVMax= 2.80D-05 Cycle 8 Pass 1 IDiag 1: E= -458.417154543083 Delta-E= -0.000000001025 Rises=F Damp=F DIIS: error= 7.36D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -458.417154543083 IErMin= 8 ErrMin= 7.36D-07 ErrMax= 7.36D-07 EMaxC= 1.00D-01 BMatC= 2.06D-11 BMatP= 1.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.905D-03-0.657D-02 0.139D-01 0.491D-01-0.898D-01-0.168D+00 Coeff-Com: 0.258D+00 0.943D+00 Coeff: 0.905D-03-0.657D-02 0.139D-01 0.491D-01-0.898D-01-0.168D+00 Coeff: 0.258D+00 0.943D+00 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=2.03D-06 DE=-1.03D-09 OVMax= 8.26D-06 Cycle 9 Pass 1 IDiag 1: E= -458.417154543181 Delta-E= -0.000000000099 Rises=F Damp=F DIIS: error= 2.82D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -458.417154543181 IErMin= 9 ErrMin= 2.82D-07 ErrMax= 2.82D-07 EMaxC= 1.00D-01 BMatC= 2.48D-12 BMatP= 2.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-03 0.209D-02-0.694D-02-0.177D-01 0.478D-01 0.540D-01 Coeff-Com: -0.250D+00-0.986D-01 0.127D+01 Coeff: -0.242D-03 0.209D-02-0.694D-02-0.177D-01 0.478D-01 0.540D-01 Coeff: -0.250D+00-0.986D-01 0.127D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=5.38D-08 MaxDP=9.26D-07 DE=-9.87D-11 OVMax= 3.30D-06 Cycle 10 Pass 1 IDiag 1: E= -458.417154543200 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 5.99D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -458.417154543200 IErMin=10 ErrMin= 5.99D-08 ErrMax= 5.99D-08 EMaxC= 1.00D-01 BMatC= 2.17D-13 BMatP= 2.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.902D-04 0.682D-03-0.163D-02-0.527D-02 0.110D-01 0.178D-01 Coeff-Com: -0.400D-01-0.808D-01 0.121D+00 0.977D+00 Coeff: -0.902D-04 0.682D-03-0.163D-02-0.527D-02 0.110D-01 0.178D-01 Coeff: -0.400D-01-0.808D-01 0.121D+00 0.977D+00 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=1.21D-07 DE=-1.86D-11 OVMax= 5.94D-07 Cycle 11 Pass 1 IDiag 1: E= -458.417154543201 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.13D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -458.417154543201 IErMin=11 ErrMin= 3.13D-08 ErrMax= 3.13D-08 EMaxC= 1.00D-01 BMatC= 4.63D-14 BMatP= 2.17D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.460D-04-0.398D-03 0.135D-02 0.337D-02-0.932D-02-0.102D-01 Coeff-Com: 0.482D-01 0.129D-01-0.242D+00 0.450D-01 0.115D+01 Coeff: 0.460D-04-0.398D-03 0.135D-02 0.337D-02-0.932D-02-0.102D-01 Coeff: 0.482D-01 0.129D-01-0.242D+00 0.450D-01 0.115D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=6.26D-09 MaxDP=6.54D-08 DE=-1.14D-12 OVMax= 4.28D-07 SCF Done: E(RHF) = -458.417154543 A.U. after 11 cycles Convg = 0.6256D-08 -V/T = 1.9986 KE= 4.590442126141D+02 PE=-2.299657014868D+03 EE= 7.665963954561D+02 Leave Link 502 at Fri Mar 4 17:56:12 2011, MaxMem= 33554432 cpu: 2.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Mar 4 17:56:12 2011, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 4 17:56:12 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Petite list used in FoFCou. Leave Link 703 at Fri Mar 4 17:56:17 2011, MaxMem= 33554432 cpu: 4.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-6.64924298D-04-8.58394716D-02-2.66918548D-32 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023844 -0.000006362 0.000000000 2 6 -0.000841129 -0.000503243 0.000000000 3 6 0.000630217 -0.000666699 0.000000000 4 6 0.000661356 0.001153079 0.000000000 5 6 -0.000409738 -0.000407336 0.000000000 6 6 0.000117168 0.000113323 0.000000000 7 1 -0.000100456 0.000051244 0.000000000 8 6 -0.000041128 -0.000134029 0.000000000 9 6 -0.000758264 -0.000369244 0.000000000 10 1 0.000012135 0.000039572 0.000000000 11 1 -0.000074670 -0.000038601 0.000000000 12 6 0.000265102 -0.000834572 0.000000000 13 6 0.000275282 0.000653552 0.000000000 14 1 0.000048938 0.000061577 0.000000000 15 1 0.000006846 0.000019884 0.000000000 16 1 0.000046615 -0.000070615 0.000000000 17 6 0.000074201 0.000331152 0.000000000 18 6 0.000060965 0.000431150 0.000000000 19 1 -0.000092131 0.000092080 0.000000000 20 1 0.000094846 0.000084089 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001153079 RMS 0.000324143 Leave Link 716 at Fri Mar 4 17:56:17 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000630280 RMS 0.000157871 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15787D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.48D-05 DEPred=-4.32D-05 R= 1.04D+00 SS= 1.41D+00 RLast= 1.84D-02 DXNew= 8.4853D-01 5.5302D-02 Trust test= 1.04D+00 RLast= 1.84D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00785 0.01095 0.01249 0.01617 0.01756 Eigenvalues --- 0.01824 0.01851 0.01856 0.01993 0.02014 Eigenvalues --- 0.02063 0.02117 0.02129 0.02175 0.02280 Eigenvalues --- 0.02350 0.02560 0.14276 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16012 0.16243 Eigenvalues --- 0.21307 0.22091 0.22292 0.22696 0.23505 Eigenvalues --- 0.24909 0.25548 0.27548 0.31913 0.33152 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37237 0.37264 0.37447 0.38210 0.40239 Eigenvalues --- 0.41134 0.41383 0.43052 0.45783 0.46593 Eigenvalues --- 0.48927 0.49311 0.52257 0.549781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.90069099D-06. DIIS coeffs: 1.03019 -0.03019 Iteration 1 RMS(Cart)= 0.00072896 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 1.10D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56836 -0.00001 0.00004 0.00008 0.00012 2.56849 R2 2.68847 0.00007 -0.00004 0.00021 0.00017 2.68864 R3 2.02667 -0.00006 0.00003 -0.00011 -0.00008 2.02659 R4 2.66311 -0.00057 0.00010 -0.00098 -0.00088 2.66223 R5 2.79427 0.00042 -0.00014 0.00102 0.00088 2.79514 R6 2.60177 -0.00043 -0.00017 -0.00126 -0.00144 2.60034 R7 2.66027 0.00008 0.00022 0.00061 0.00083 2.66110 R8 2.68670 -0.00026 0.00000 -0.00056 -0.00056 2.68614 R9 2.68375 0.00048 0.00013 0.00140 0.00153 2.68528 R10 2.57978 0.00007 0.00004 0.00029 0.00033 2.58011 R11 2.02743 -0.00004 0.00000 -0.00010 -0.00010 2.02733 R12 2.02598 -0.00005 0.00000 -0.00012 -0.00012 2.02586 R13 2.56965 -0.00014 -0.00010 -0.00060 -0.00069 2.56896 R14 2.79432 0.00039 -0.00015 0.00102 0.00087 2.79519 R15 2.58187 -0.00045 -0.00005 -0.00132 -0.00137 2.58051 R16 2.02748 -0.00007 0.00001 -0.00016 -0.00015 2.02733 R17 2.68580 0.00063 0.00013 0.00186 0.00199 2.68780 R18 2.02591 -0.00001 -0.00002 -0.00007 -0.00008 2.02583 R19 2.02670 -0.00008 0.00002 -0.00017 -0.00016 2.02654 R20 2.53704 -0.00023 0.00005 -0.00052 -0.00047 2.53657 R21 2.01970 0.00001 -0.00001 0.00001 0.00000 2.01971 R22 2.01970 0.00002 -0.00001 0.00003 0.00003 2.01973 A1 2.06858 0.00005 0.00002 0.00037 0.00040 2.06897 A2 2.13336 -0.00012 0.00008 -0.00058 -0.00050 2.13285 A3 2.08125 0.00007 -0.00010 0.00021 0.00011 2.08136 A4 2.06547 -0.00014 -0.00004 -0.00087 -0.00091 2.06456 A5 2.37566 -0.00022 0.00007 -0.00033 -0.00025 2.37541 A6 1.84205 0.00037 -0.00003 0.00120 0.00116 1.84322 A7 2.17727 0.00019 0.00000 0.00067 0.00067 2.17794 A8 1.92847 -0.00025 -0.00002 -0.00105 -0.00107 1.92740 A9 2.17744 0.00007 0.00001 0.00038 0.00039 2.17784 A10 2.02317 0.00022 0.00005 0.00079 0.00084 2.02401 A11 2.02341 0.00021 0.00001 0.00075 0.00076 2.02417 A12 2.23660 -0.00043 -0.00006 -0.00153 -0.00159 2.23501 A13 2.09503 -0.00024 -0.00001 -0.00100 -0.00102 2.09402 A14 2.09297 0.00014 -0.00001 0.00057 0.00057 2.09354 A15 2.09518 0.00011 0.00002 0.00043 0.00045 2.09563 A16 2.13685 -0.00006 -0.00002 0.00004 0.00002 2.13687 A17 2.06406 0.00010 -0.00005 0.00029 0.00024 2.06430 A18 2.08227 -0.00004 0.00007 -0.00033 -0.00026 2.08201 A19 2.06568 -0.00016 -0.00002 -0.00094 -0.00096 2.06472 A20 1.84290 0.00019 -0.00006 0.00063 0.00058 1.84347 A21 2.37461 -0.00003 0.00007 0.00031 0.00039 2.37499 A22 2.09486 -0.00018 -0.00001 -0.00083 -0.00085 2.09401 A23 2.09404 0.00005 -0.00008 -0.00004 -0.00012 2.09392 A24 2.09429 0.00014 0.00009 0.00087 0.00096 2.09525 A25 2.13680 -0.00006 0.00000 -0.00005 -0.00005 2.13676 A26 2.08116 0.00005 0.00011 0.00035 0.00045 2.08162 A27 2.06522 0.00002 -0.00011 -0.00029 -0.00041 2.06481 A28 2.06817 0.00014 0.00000 0.00070 0.00071 2.06888 A29 2.13221 -0.00003 0.00012 0.00016 0.00028 2.13249 A30 2.08280 -0.00010 -0.00012 -0.00086 -0.00098 2.08182 A31 1.90557 -0.00014 0.00005 -0.00026 -0.00021 1.90536 A32 2.17626 0.00020 -0.00003 0.00091 0.00088 2.17714 A33 2.20136 -0.00006 -0.00002 -0.00065 -0.00067 2.20069 A34 1.90579 -0.00017 0.00006 -0.00052 -0.00046 1.90533 A35 2.17611 0.00021 -0.00003 0.00107 0.00104 2.17714 A36 2.20129 -0.00005 -0.00003 -0.00055 -0.00058 2.20071 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000630 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.002763 0.001800 NO RMS Displacement 0.000729 0.001200 YES Predicted change in Energy=-4.392108D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 4 17:56:17 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.372339 0.298940 0.000000 2 6 0 1.167570 0.928157 0.000000 3 6 0 0.001456 0.137669 0.000000 4 6 0 -0.014258 -1.238280 0.000000 5 6 0 1.256494 -1.875219 0.000000 6 6 0 2.396338 -1.123625 0.000000 7 1 0 3.299025 0.838710 0.000000 8 6 0 -1.145900 0.954117 0.000000 9 6 0 -1.298715 -1.846044 0.000000 10 1 0 1.318800 -2.946223 0.000000 11 1 0 3.348891 -1.615469 0.000000 12 6 0 -2.421390 -1.068665 0.000000 13 6 0 -2.364981 0.352537 0.000000 14 1 0 -1.385703 -2.915330 0.000000 15 1 0 -3.384654 -1.539146 0.000000 16 1 0 -3.278838 0.913704 0.000000 17 6 0 -0.644561 2.345718 0.000000 18 6 0 0.697648 2.330651 0.000000 19 1 0 1.336907 3.187197 0.000000 20 1 0 -1.264402 3.216404 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359184 0.000000 3 C 2.376361 1.408792 0.000000 4 C 2.838818 2.467826 1.376039 0.000000 5 C 2.443784 2.804786 2.372096 1.421443 0.000000 6 C 1.422767 2.391585 2.706718 2.413321 1.365335 7 H 1.072426 2.133331 3.371263 3.910464 3.396666 8 C 3.578723 2.313616 1.408195 2.467229 3.711690 9 C 4.251775 3.711975 2.371827 1.420988 2.555375 10 H 3.411896 3.877331 3.353474 2.166590 1.072815 11 H 2.149097 3.350850 3.778732 3.384234 2.108458 12 C 4.984996 4.107059 2.706553 2.413101 3.765284 13 C 4.737623 3.579142 2.376171 2.838414 4.251820 14 H 4.945140 4.614282 3.353358 2.166416 2.839548 15 H 6.043305 5.177870 3.778552 3.383799 4.653300 16 H 5.684517 4.446432 3.370839 3.910053 5.324221 17 C 3.645680 2.300717 2.300613 3.639001 4.629290 18 C 2.632953 1.479127 2.300838 3.639242 4.242836 19 H 3.068248 2.265378 3.329122 4.627148 5.063055 20 H 4.662347 3.339246 3.328814 4.626777 5.681509 6 7 8 9 10 6 C 0.000000 7 H 2.160000 0.000000 8 C 4.106636 4.446423 0.000000 9 C 3.765011 5.324201 2.804328 0.000000 10 H 2.117299 4.271652 4.613827 2.839327 0.000000 11 H 1.072039 2.454685 5.177443 4.653322 2.427380 12 C 4.818042 6.030027 2.391343 1.365547 4.185003 13 C 4.984898 5.684833 1.359433 2.443497 4.944902 14 H 4.184978 6.003290 3.876871 1.072818 2.704679 15 H 5.795906 7.094066 3.350878 2.108395 4.909414 16 H 6.029787 6.578290 2.133321 3.396630 6.003108 17 C 4.613394 4.221723 1.479153 4.242498 5.644416 18 C 3.849360 2.998842 2.300764 4.629282 5.313308 19 H 4.439097 3.060277 3.339308 5.681551 6.133447 20 H 5.677752 5.145706 2.265388 5.062564 6.682134 11 12 13 14 15 11 H 0.000000 12 C 5.796131 0.000000 13 C 6.043292 1.422321 0.000000 14 H 4.909788 2.117267 3.411442 0.000000 15 H 6.733978 1.072021 2.148999 2.426868 0.000000 16 H 7.093906 2.159861 1.072401 4.271470 2.455131 17 C 5.624825 3.849043 2.632986 5.312995 4.753976 18 C 4.754046 4.613432 3.645906 5.644526 5.624991 19 H 5.207080 5.677778 4.662540 6.682323 6.680679 20 H 6.680529 4.438517 3.068063 6.132933 5.206796 16 17 18 19 20 16 H 0.000000 17 C 2.998347 0.000000 18 C 4.221396 1.342293 0.000000 19 H 5.145277 2.152743 1.068795 0.000000 20 H 3.059474 1.068783 2.152718 2.601473 0.000000 Stoichiometry C12H8 Framework group CS[SG(C12H8)] Deg. of freedom 37 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.369026 0.320305 0.000000 2 6 0 -1.157609 0.936624 0.000000 3 6 0 0.000000 0.133732 0.000000 4 6 0 0.001024 -1.242306 0.000000 5 6 0 -1.276455 -1.865643 0.000000 6 6 0 -2.408211 -1.101923 0.000000 7 1 0 -3.289897 0.869937 0.000000 8 6 0 1.156007 0.937884 0.000000 9 6 0 1.278919 -1.863749 0.000000 10 1 0 -1.350192 -2.935921 0.000000 11 1 0 -3.365960 -1.583570 0.000000 12 6 0 2.409830 -1.098399 0.000000 13 6 0 2.368596 0.323323 0.000000 14 1 0 1.354487 -2.933902 0.000000 15 1 0 3.368016 -1.579137 0.000000 16 1 0 3.288392 0.874702 0.000000 17 6 0 0.669553 2.334758 0.000000 18 6 0 -0.672740 2.334022 0.000000 19 1 0 -1.302819 3.197343 0.000000 20 1 0 1.298654 3.198777 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5308335 1.2392446 0.6848461 Leave Link 202 at Fri Mar 4 17:56:17 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 4-31G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 100 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 272 primitive gaussians, 124 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 615.5964668418 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 20 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Mar 4 17:56:17 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 100 24 NBsUse= 124 1.00D-06 NBFU= 100 24 Leave Link 302 at Fri Mar 4 17:56:17 2011, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 4 17:56:17 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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 of the initial guess is 1-A'. Leave Link 401 at Fri Mar 4 17:56:17 2011, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=31077669. IEnd= 66030 IEndB= 66030 NGot= 33554432 MDV= 3485390 LenX= 3485390 LenY= 3469573 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -458.417139209058 DIIS: error= 2.82D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -458.417139209058 IErMin= 1 ErrMin= 2.82D-04 ErrMax= 2.82D-04 EMaxC= 1.00D-01 BMatC= 1.37D-05 BMatP= 1.37D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.82D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=3.07D-05 MaxDP=2.85D-04 OVMax= 4.63D-04 Cycle 2 Pass 1 IDiag 1: E= -458.417157272930 Delta-E= -0.000018063872 Rises=F Damp=F DIIS: error= 6.46D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -458.417157272930 IErMin= 2 ErrMin= 6.46D-05 ErrMax= 6.46D-05 EMaxC= 1.00D-01 BMatC= 7.21D-07 BMatP= 1.37D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D+00 0.124D+01 Coeff: -0.241D+00 0.124D+01 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=1.02D-04 DE=-1.81D-05 OVMax= 2.96D-04 Cycle 3 Pass 1 IDiag 1: E= -458.417158650745 Delta-E= -0.000001377815 Rises=F Damp=F DIIS: error= 2.30D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -458.417158650745 IErMin= 3 ErrMin= 2.30D-05 ErrMax= 2.30D-05 EMaxC= 1.00D-01 BMatC= 2.69D-08 BMatP= 7.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-01 0.561D-01 0.969D+00 Coeff: -0.249D-01 0.561D-01 0.969D+00 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=3.50D-06 MaxDP=3.56D-05 DE=-1.38D-06 OVMax= 1.51D-04 Cycle 4 Pass 1 IDiag 1: E= -458.417158726029 Delta-E= -0.000000075285 Rises=F Damp=F DIIS: error= 1.48D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -458.417158726029 IErMin= 4 ErrMin= 1.48D-05 ErrMax= 1.48D-05 EMaxC= 1.00D-01 BMatC= 8.32D-09 BMatP= 2.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-01-0.120D+00 0.273D+00 0.827D+00 Coeff: 0.195D-01-0.120D+00 0.273D+00 0.827D+00 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=1.69D-06 MaxDP=2.32D-05 DE=-7.53D-08 OVMax= 8.37D-05 Cycle 5 Pass 1 IDiag 1: E= -458.417158753031 Delta-E= -0.000000027002 Rises=F Damp=F DIIS: error= 9.34D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -458.417158753031 IErMin= 5 ErrMin= 9.34D-06 ErrMax= 9.34D-06 EMaxC= 1.00D-01 BMatC= 1.44D-09 BMatP= 8.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.996D-03 0.232D-01-0.238D+00-0.231D+00 0.145D+01 Coeff: -0.996D-03 0.232D-01-0.238D+00-0.231D+00 0.145D+01 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=2.32D-05 DE=-2.70D-08 OVMax= 9.47D-05 Cycle 6 Pass 1 IDiag 1: E= -458.417158765392 Delta-E= -0.000000012361 Rises=F Damp=F DIIS: error= 3.76D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -458.417158765392 IErMin= 6 ErrMin= 3.76D-06 ErrMax= 3.76D-06 EMaxC= 1.00D-01 BMatC= 2.74D-10 BMatP= 1.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.426D-02 0.302D-01-0.107D+00-0.228D+00 0.270D+00 0.104D+01 Coeff: -0.426D-02 0.302D-01-0.107D+00-0.228D+00 0.270D+00 0.104D+01 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=5.82D-07 MaxDP=1.05D-05 DE=-1.24D-08 OVMax= 4.31D-05 Cycle 7 Pass 1 IDiag 1: E= -458.417158767424 Delta-E= -0.000000002032 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -458.417158767424 IErMin= 7 ErrMin= 1.04D-06 ErrMax= 1.04D-06 EMaxC= 1.00D-01 BMatC= 2.61D-11 BMatP= 2.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.936D-03-0.885D-02 0.552D-01 0.724D-01-0.269D+00-0.137D+00 Coeff-Com: 0.129D+01 Coeff: 0.936D-03-0.885D-02 0.552D-01 0.724D-01-0.269D+00-0.137D+00 Coeff: 0.129D+01 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=2.01D-07 MaxDP=2.74D-06 DE=-2.03D-09 OVMax= 1.38D-05 Cycle 8 Pass 1 IDiag 1: E= -458.417158767611 Delta-E= -0.000000000188 Rises=F Damp=F DIIS: error= 2.47D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -458.417158767611 IErMin= 8 ErrMin= 2.47D-07 ErrMax= 2.47D-07 EMaxC= 1.00D-01 BMatC= 3.07D-12 BMatP= 2.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.534D-03-0.427D-02 0.202D-01 0.322D-01-0.804D-01-0.984D-01 Coeff-Com: 0.234D+00 0.896D+00 Coeff: 0.534D-03-0.427D-02 0.202D-01 0.322D-01-0.804D-01-0.984D-01 Coeff: 0.234D+00 0.896D+00 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=4.36D-08 MaxDP=6.20D-07 DE=-1.88D-10 OVMax= 2.32D-06 Cycle 9 Pass 1 IDiag 1: E= -458.417158767621 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -458.417158767621 IErMin= 9 ErrMin= 1.47D-07 ErrMax= 1.47D-07 EMaxC= 1.00D-01 BMatC= 5.62D-13 BMatP= 3.07D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-03 0.137D-02-0.904D-02-0.126D-01 0.459D-01 0.309D-01 Coeff-Com: -0.254D+00 0.739D-01 0.112D+01 Coeff: -0.137D-03 0.137D-02-0.904D-02-0.126D-01 0.459D-01 0.309D-01 Coeff: -0.254D+00 0.739D-01 0.112D+01 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=2.05D-08 MaxDP=2.81D-07 DE=-9.78D-12 OVMax= 9.94D-07 Cycle 10 Pass 1 IDiag 1: E= -458.417158767621 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.23D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -458.417158767621 IErMin=10 ErrMin= 5.23D-08 ErrMax= 5.23D-08 EMaxC= 1.00D-01 BMatC= 6.88D-14 BMatP= 5.62D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.650D-04 0.546D-03-0.275D-02-0.491D-02 0.119D-01 0.165D-01 Coeff-Com: -0.552D-01-0.853D-01 0.156D+00 0.963D+00 Coeff: -0.650D-04 0.546D-03-0.275D-02-0.491D-02 0.119D-01 0.165D-01 Coeff: -0.552D-01-0.853D-01 0.156D+00 0.963D+00 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=5.61D-09 MaxDP=7.99D-08 DE= 2.27D-13 OVMax= 3.56D-07 SCF Done: E(RHF) = -458.417158768 A.U. after 10 cycles Convg = 0.5609D-08 -V/T = 1.9986 KE= 4.590443129767D+02 PE=-2.299651931587D+03 EE= 7.665939930006D+02 Leave Link 502 at Fri Mar 4 17:56:20 2011, MaxMem= 33554432 cpu: 2.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Mar 4 17:56:20 2011, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 4 17:56:20 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Petite list used in FoFCou. Leave Link 703 at Fri Mar 4 17:56:25 2011, MaxMem= 33554432 cpu: 4.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-7.62166564D-05-8.45226022D-02-1.58630622D-32 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189336 -0.000084523 0.000000000 2 6 -0.000281292 -0.000436424 0.000000000 3 6 0.000248003 0.000459308 0.000000000 4 6 0.000211929 0.000004763 0.000000000 5 6 -0.000178987 -0.000002470 0.000000000 6 6 0.000086213 0.000161614 0.000000000 7 1 -0.000031182 0.000017089 0.000000000 8 6 -0.000090373 -0.000246085 0.000000000 9 6 -0.000058316 -0.000059124 0.000000000 10 1 0.000006154 0.000028452 0.000000000 11 1 0.000000421 -0.000010196 0.000000000 12 6 -0.000034621 -0.000050055 0.000000000 13 6 -0.000075542 0.000140251 0.000000000 14 1 0.000032219 0.000027499 0.000000000 15 1 -0.000032788 0.000024549 0.000000000 16 1 -0.000002476 -0.000004060 0.000000000 17 6 -0.000143755 0.000016763 0.000000000 18 6 0.000162798 0.000017000 0.000000000 19 1 -0.000002372 -0.000006511 0.000000000 20 1 -0.000005371 0.000002161 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459308 RMS 0.000119291 Leave Link 716 at Fri Mar 4 17:56:25 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000287412 RMS 0.000054976 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .54976D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.22D-06 DEPred=-4.39D-06 R= 9.62D-01 SS= 1.41D+00 RLast= 5.68D-03 DXNew= 8.4853D-01 1.7042D-02 Trust test= 9.62D-01 RLast= 5.68D-03 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00785 0.01094 0.01249 0.01616 0.01756 Eigenvalues --- 0.01824 0.01851 0.01855 0.01993 0.02014 Eigenvalues --- 0.02063 0.02118 0.02129 0.02175 0.02280 Eigenvalues --- 0.02350 0.02560 0.13972 0.15987 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16030 0.16138 Eigenvalues --- 0.22077 0.22193 0.22609 0.23285 0.23492 Eigenvalues --- 0.24887 0.26410 0.27521 0.30665 0.33305 Eigenvalues --- 0.35334 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37236 0.37273 0.37293 0.37510 0.40323 Eigenvalues --- 0.41160 0.42458 0.43058 0.44988 0.46876 Eigenvalues --- 0.48667 0.50314 0.54423 0.556421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.67669849D-07. DIIS coeffs: 0.96056 0.04882 -0.00939 Iteration 1 RMS(Cart)= 0.00018069 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.89D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56849 0.00009 0.00001 0.00013 0.00014 2.56863 R2 2.68864 -0.00015 -0.00002 -0.00026 -0.00028 2.68836 R3 2.02659 -0.00002 0.00001 -0.00007 -0.00006 2.02653 R4 2.66223 -0.00029 0.00007 -0.00078 -0.00071 2.66152 R5 2.79514 0.00003 -0.00008 0.00029 0.00022 2.79536 R6 2.60034 -0.00001 0.00000 -0.00014 -0.00014 2.60020 R7 2.66110 0.00003 0.00004 -0.00002 0.00002 2.66112 R8 2.68614 -0.00008 0.00002 -0.00024 -0.00022 2.68592 R9 2.68528 0.00012 -0.00002 0.00037 0.00036 2.68563 R10 2.58011 0.00009 0.00000 0.00022 0.00022 2.58032 R11 2.02733 -0.00003 0.00000 -0.00008 -0.00008 2.02725 R12 2.02586 0.00001 0.00001 0.00000 0.00000 2.02586 R13 2.56896 0.00000 0.00000 -0.00002 -0.00002 2.56893 R14 2.79519 0.00000 -0.00008 0.00025 0.00017 2.79537 R15 2.58051 0.00008 0.00004 0.00006 0.00010 2.58061 R16 2.02733 -0.00003 0.00001 -0.00010 -0.00009 2.02724 R17 2.68780 0.00003 -0.00004 0.00027 0.00023 2.68803 R18 2.02583 0.00002 0.00000 0.00005 0.00005 2.02587 R19 2.02654 0.00000 0.00001 -0.00003 -0.00002 2.02652 R20 2.53657 0.00015 0.00004 0.00029 0.00033 2.53689 R21 2.01971 0.00000 0.00000 0.00002 0.00002 2.01972 R22 2.01973 -0.00001 0.00000 -0.00001 -0.00001 2.01972 A1 2.06897 -0.00007 -0.00001 -0.00024 -0.00025 2.06872 A2 2.13285 0.00000 0.00004 -0.00015 -0.00011 2.13275 A3 2.08136 0.00007 -0.00003 0.00039 0.00036 2.08172 A4 2.06456 0.00017 0.00002 0.00051 0.00053 2.06509 A5 2.37541 -0.00011 0.00003 -0.00039 -0.00035 2.37505 A6 1.84322 -0.00005 -0.00006 -0.00012 -0.00018 1.84304 A7 2.17794 -0.00010 -0.00003 -0.00030 -0.00032 2.17762 A8 1.92740 0.00019 0.00004 0.00052 0.00056 1.92796 A9 2.17784 -0.00009 -0.00001 -0.00022 -0.00023 2.17761 A10 2.02401 0.00003 -0.00002 0.00015 0.00013 2.02414 A11 2.02417 -0.00001 -0.00003 0.00004 0.00002 2.02418 A12 2.23501 -0.00003 0.00004 -0.00019 -0.00015 2.23486 A13 2.09402 0.00003 0.00004 0.00004 0.00008 2.09410 A14 2.09354 -0.00001 -0.00002 0.00004 0.00001 2.09355 A15 2.09563 -0.00002 -0.00001 -0.00008 -0.00010 2.09553 A16 2.13687 -0.00006 -0.00001 -0.00016 -0.00017 2.13670 A17 2.06430 0.00004 -0.00003 0.00020 0.00018 2.06448 A18 2.08201 0.00002 0.00003 -0.00004 -0.00001 2.08200 A19 2.06472 0.00015 0.00003 0.00040 0.00043 2.06515 A20 1.84347 -0.00010 -0.00004 -0.00028 -0.00032 1.84316 A21 2.37499 -0.00005 0.00001 -0.00012 -0.00011 2.37488 A22 2.09401 0.00004 0.00003 0.00008 0.00011 2.09412 A23 2.09392 -0.00005 -0.00002 -0.00023 -0.00025 2.09367 A24 2.09525 0.00001 -0.00001 0.00015 0.00014 2.09540 A25 2.13676 -0.00004 0.00000 -0.00012 -0.00012 2.13664 A26 2.08162 0.00005 0.00002 0.00027 0.00028 2.08190 A27 2.06481 -0.00002 -0.00002 -0.00014 -0.00016 2.06465 A28 2.06888 -0.00006 -0.00003 -0.00018 -0.00020 2.06867 A29 2.13249 0.00004 0.00003 0.00013 0.00016 2.13264 A30 2.08182 0.00003 0.00000 0.00005 0.00005 2.08187 A31 1.90536 -0.00003 0.00002 -0.00008 -0.00006 1.90530 A32 2.17714 0.00001 -0.00004 0.00013 0.00008 2.17722 A33 2.20069 0.00002 0.00002 -0.00004 -0.00002 2.20067 A34 1.90533 0.00000 0.00004 -0.00004 -0.00001 1.90532 A35 2.17714 0.00000 -0.00005 0.00011 0.00006 2.17721 A36 2.20071 0.00000 0.00001 -0.00007 -0.00006 2.20066 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.000699 0.001800 YES RMS Displacement 0.000181 0.001200 YES Predicted change in Energy=-4.796162D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3592 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.4228 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0724 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4088 -DE/DX = -0.0003 ! ! R5 R(2,18) 1.4791 -DE/DX = 0.0 ! ! R6 R(3,4) 1.376 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4082 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4214 -DE/DX = -0.0001 ! ! R9 R(4,9) 1.421 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.3653 -DE/DX = 0.0001 ! ! R11 R(5,10) 1.0728 -DE/DX = 0.0 ! ! R12 R(6,11) 1.072 -DE/DX = 0.0 ! ! R13 R(8,13) 1.3594 -DE/DX = 0.0 ! ! R14 R(8,17) 1.4792 -DE/DX = 0.0 ! ! R15 R(9,12) 1.3655 -DE/DX = 0.0001 ! ! R16 R(9,14) 1.0728 -DE/DX = 0.0 ! ! R17 R(12,13) 1.4223 -DE/DX = 0.0 ! ! R18 R(12,15) 1.072 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0724 -DE/DX = 0.0 ! ! R20 R(17,18) 1.3423 -DE/DX = 0.0002 ! ! R21 R(17,20) 1.0688 -DE/DX = 0.0 ! ! R22 R(18,19) 1.0688 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5433 -DE/DX = -0.0001 ! ! A2 A(2,1,7) 122.2035 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.2531 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 118.2905 -DE/DX = 0.0002 ! ! A5 A(1,2,18) 136.1009 -DE/DX = -0.0001 ! ! A6 A(3,2,18) 105.6086 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 124.787 -DE/DX = -0.0001 ! ! A8 A(2,3,8) 110.432 -DE/DX = 0.0002 ! ! A9 A(4,3,8) 124.781 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 115.9671 -DE/DX = 0.0 ! ! A11 A(3,4,9) 115.9763 -DE/DX = 0.0 ! ! A12 A(5,4,9) 128.0566 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.9784 -DE/DX = 0.0 ! ! A14 A(4,5,10) 119.9509 -DE/DX = 0.0 ! ! A15 A(6,5,10) 120.0707 -DE/DX = 0.0 ! ! A16 A(1,6,5) 122.4337 -DE/DX = -0.0001 ! ! A17 A(1,6,11) 118.2758 -DE/DX = 0.0 ! ! A18 A(5,6,11) 119.2905 -DE/DX = 0.0 ! ! A19 A(3,8,13) 118.2997 -DE/DX = 0.0002 ! ! A20 A(3,8,17) 105.6232 -DE/DX = -0.0001 ! ! A21 A(13,8,17) 136.0771 -DE/DX = 0.0 ! ! A22 A(4,9,12) 119.9779 -DE/DX = 0.0 ! ! A23 A(4,9,14) 119.9729 -DE/DX = -0.0001 ! ! A24 A(12,9,14) 120.0492 -DE/DX = 0.0 ! ! A25 A(9,12,13) 122.4271 -DE/DX = 0.0 ! ! A26 A(9,12,15) 119.2679 -DE/DX = 0.0001 ! ! A27 A(13,12,15) 118.305 -DE/DX = 0.0 ! ! A28 A(8,13,12) 118.538 -DE/DX = -0.0001 ! ! A29 A(8,13,16) 122.1824 -DE/DX = 0.0 ! ! A30 A(12,13,16) 119.2796 -DE/DX = 0.0 ! ! A31 A(8,17,18) 109.1689 -DE/DX = 0.0 ! ! A32 A(8,17,20) 124.7409 -DE/DX = 0.0 ! ! A33 A(18,17,20) 126.0902 -DE/DX = 0.0 ! ! A34 A(2,18,17) 109.1672 -DE/DX = 0.0 ! ! A35 A(2,18,19) 124.7411 -DE/DX = 0.0 ! ! A36 A(17,18,19) 126.0917 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,18) 180.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,18) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,11) 180.0 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(18,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(18,2,3,8) 0.0 -DE/DX = 0.0 ! ! D13 D(1,2,18,17) 180.0 -DE/DX = 0.0 ! ! D14 D(1,2,18,19) 0.0 -DE/DX = 0.0 ! ! D15 D(3,2,18,17) 0.0 -DE/DX = 0.0 ! ! D16 D(3,2,18,19) 180.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(8,3,4,9) 0.0 -DE/DX = 0.0 ! ! D21 D(2,3,8,13) 180.0 -DE/DX = 0.0 ! ! D22 D(2,3,8,17) 0.0 -DE/DX = 0.0 ! ! D23 D(4,3,8,13) 0.0 -DE/DX = 0.0 ! ! D24 D(4,3,8,17) 180.0 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D26 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D27 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D28 D(9,4,5,10) 0.0 -DE/DX = 0.0 ! ! D29 D(3,4,9,12) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,9,14) 180.0 -DE/DX = 0.0 ! ! D31 D(5,4,9,12) 180.0 -DE/DX = 0.0 ! ! D32 D(5,4,9,14) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D34 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D35 D(10,5,6,1) 180.0 -DE/DX = 0.0 ! ! D36 D(10,5,6,11) 0.0 -DE/DX = 0.0 ! ! D37 D(3,8,13,12) 0.0 -DE/DX = 0.0 ! ! D38 D(3,8,13,16) 180.0 -DE/DX = 0.0 ! ! D39 D(17,8,13,12) 180.0 -DE/DX = 0.0 ! ! D40 D(17,8,13,16) 0.0 -DE/DX = 0.0 ! ! D41 D(3,8,17,18) 0.0 -DE/DX = 0.0 ! ! D42 D(3,8,17,20) 180.0 -DE/DX = 0.0 ! ! D43 D(13,8,17,18) 180.0 -DE/DX = 0.0 ! ! D44 D(13,8,17,20) 0.0 -DE/DX = 0.0 ! ! D45 D(4,9,12,13) 0.0 -DE/DX = 0.0 ! ! D46 D(4,9,12,15) 180.0 -DE/DX = 0.0 ! ! D47 D(14,9,12,13) 180.0 -DE/DX = 0.0 ! ! D48 D(14,9,12,15) 0.0 -DE/DX = 0.0 ! ! D49 D(9,12,13,8) 0.0 -DE/DX = 0.0 ! ! D50 D(9,12,13,16) 180.0 -DE/DX = 0.0 ! ! D51 D(15,12,13,8) 180.0 -DE/DX = 0.0 ! ! D52 D(15,12,13,16) 0.0 -DE/DX = 0.0 ! ! D53 D(8,17,18,2) 0.0 -DE/DX = 0.0 ! ! D54 D(8,17,18,19) 180.0 -DE/DX = 0.0 ! ! D55 D(20,17,18,2) 180.0 -DE/DX = 0.0 ! ! D56 D(20,17,18,19) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 11 2.730 Angstoms. Leave Link 103 at Fri Mar 4 17:56:25 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.372339 0.298940 0.000000 2 6 0 1.167570 0.928157 0.000000 3 6 0 0.001456 0.137669 0.000000 4 6 0 -0.014258 -1.238280 0.000000 5 6 0 1.256494 -1.875219 0.000000 6 6 0 2.396338 -1.123625 0.000000 7 1 0 3.299025 0.838710 0.000000 8 6 0 -1.145900 0.954117 0.000000 9 6 0 -1.298715 -1.846044 0.000000 10 1 0 1.318800 -2.946223 0.000000 11 1 0 3.348891 -1.615469 0.000000 12 6 0 -2.421390 -1.068665 0.000000 13 6 0 -2.364981 0.352537 0.000000 14 1 0 -1.385703 -2.915330 0.000000 15 1 0 -3.384654 -1.539146 0.000000 16 1 0 -3.278838 0.913704 0.000000 17 6 0 -0.644561 2.345718 0.000000 18 6 0 0.697648 2.330651 0.000000 19 1 0 1.336907 3.187197 0.000000 20 1 0 -1.264402 3.216404 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359184 0.000000 3 C 2.376361 1.408792 0.000000 4 C 2.838818 2.467826 1.376039 0.000000 5 C 2.443784 2.804786 2.372096 1.421443 0.000000 6 C 1.422767 2.391585 2.706718 2.413321 1.365335 7 H 1.072426 2.133331 3.371263 3.910464 3.396666 8 C 3.578723 2.313616 1.408195 2.467229 3.711690 9 C 4.251775 3.711975 2.371827 1.420988 2.555375 10 H 3.411896 3.877331 3.353474 2.166590 1.072815 11 H 2.149097 3.350850 3.778732 3.384234 2.108458 12 C 4.984996 4.107059 2.706553 2.413101 3.765284 13 C 4.737623 3.579142 2.376171 2.838414 4.251820 14 H 4.945140 4.614282 3.353358 2.166416 2.839548 15 H 6.043305 5.177870 3.778552 3.383799 4.653300 16 H 5.684517 4.446432 3.370839 3.910053 5.324221 17 C 3.645680 2.300717 2.300613 3.639001 4.629290 18 C 2.632953 1.479127 2.300838 3.639242 4.242836 19 H 3.068248 2.265378 3.329122 4.627148 5.063055 20 H 4.662347 3.339246 3.328814 4.626777 5.681509 6 7 8 9 10 6 C 0.000000 7 H 2.160000 0.000000 8 C 4.106636 4.446423 0.000000 9 C 3.765011 5.324201 2.804328 0.000000 10 H 2.117299 4.271652 4.613827 2.839327 0.000000 11 H 1.072039 2.454685 5.177443 4.653322 2.427380 12 C 4.818042 6.030027 2.391343 1.365547 4.185003 13 C 4.984898 5.684833 1.359433 2.443497 4.944902 14 H 4.184978 6.003290 3.876871 1.072818 2.704679 15 H 5.795906 7.094066 3.350878 2.108395 4.909414 16 H 6.029787 6.578290 2.133321 3.396630 6.003108 17 C 4.613394 4.221723 1.479153 4.242498 5.644416 18 C 3.849360 2.998842 2.300764 4.629282 5.313308 19 H 4.439097 3.060277 3.339308 5.681551 6.133447 20 H 5.677752 5.145706 2.265388 5.062564 6.682134 11 12 13 14 15 11 H 0.000000 12 C 5.796131 0.000000 13 C 6.043292 1.422321 0.000000 14 H 4.909788 2.117267 3.411442 0.000000 15 H 6.733978 1.072021 2.148999 2.426868 0.000000 16 H 7.093906 2.159861 1.072401 4.271470 2.455131 17 C 5.624825 3.849043 2.632986 5.312995 4.753976 18 C 4.754046 4.613432 3.645906 5.644526 5.624991 19 H 5.207080 5.677778 4.662540 6.682323 6.680679 20 H 6.680529 4.438517 3.068063 6.132933 5.206796 16 17 18 19 20 16 H 0.000000 17 C 2.998347 0.000000 18 C 4.221396 1.342293 0.000000 19 H 5.145277 2.152743 1.068795 0.000000 20 H 3.059474 1.068783 2.152718 2.601473 0.000000 Stoichiometry C12H8 Framework group CS[SG(C12H8)] Deg. of freedom 37 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.369026 0.320305 0.000000 2 6 0 -1.157609 0.936624 0.000000 3 6 0 0.000000 0.133732 0.000000 4 6 0 0.001024 -1.242306 0.000000 5 6 0 -1.276455 -1.865643 0.000000 6 6 0 -2.408211 -1.101923 0.000000 7 1 0 -3.289897 0.869937 0.000000 8 6 0 1.156007 0.937884 0.000000 9 6 0 1.278919 -1.863749 0.000000 10 1 0 -1.350192 -2.935921 0.000000 11 1 0 -3.365960 -1.583570 0.000000 12 6 0 2.409830 -1.098399 0.000000 13 6 0 2.368596 0.323323 0.000000 14 1 0 1.354487 -2.933902 0.000000 15 1 0 3.368016 -1.579137 0.000000 16 1 0 3.288392 0.874702 0.000000 17 6 0 0.669553 2.334758 0.000000 18 6 0 -0.672740 2.334022 0.000000 19 1 0 -1.302819 3.197343 0.000000 20 1 0 1.298654 3.198777 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5308335 1.2392446 0.6848461 Leave Link 202 at Fri Mar 4 17:56:25 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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 -- -11.22289 -11.22285 -11.21977 -11.21940 -11.21886 Alpha occ. eigenvalues -- -11.21540 -11.21532 -11.21529 -11.21518 -11.21503 Alpha occ. eigenvalues -- -11.21394 -11.19337 -1.20500 -1.11651 -1.11574 Alpha occ. eigenvalues -- -1.01498 -0.99352 -0.98122 -0.86881 -0.84392 Alpha occ. eigenvalues -- -0.79408 -0.78146 -0.70794 -0.69652 -0.65925 Alpha occ. eigenvalues -- -0.63498 -0.61111 -0.58669 -0.58469 -0.55739 Alpha occ. eigenvalues -- -0.55427 -0.54953 -0.50634 -0.47580 -0.46757 Alpha occ. eigenvalues -- -0.45121 -0.44327 -0.31963 -0.30061 -0.30049 Alpha virt. eigenvalues -- 0.06214 0.14123 0.21657 0.21901 0.24449 Alpha virt. eigenvalues -- 0.26523 0.28434 0.29496 0.30365 0.32837 Alpha virt. eigenvalues -- 0.33157 0.33242 0.34517 0.41290 0.44728 Alpha virt. eigenvalues -- 0.44802 0.45026 0.49146 0.50645 0.52528 Alpha virt. eigenvalues -- 0.53333 0.58276 0.63919 0.66293 0.75275 Alpha virt. eigenvalues -- 0.75413 0.77351 0.80872 0.82507 0.85874 Alpha virt. eigenvalues -- 0.86270 0.87721 0.88666 0.90725 0.90934 Alpha virt. eigenvalues -- 0.91771 0.92422 0.93394 0.93822 0.94615 Alpha virt. eigenvalues -- 0.94842 0.95982 0.97728 0.98278 1.00900 Alpha virt. eigenvalues -- 1.02194 1.03615 1.05098 1.07825 1.12497 Alpha virt. eigenvalues -- 1.17341 1.18458 1.19088 1.20008 1.20080 Alpha virt. eigenvalues -- 1.20755 1.21481 1.25311 1.25375 1.29757 Alpha virt. eigenvalues -- 1.32710 1.34578 1.35758 1.36961 1.42736 Alpha virt. eigenvalues -- 1.45269 1.47880 1.48549 1.50457 1.53306 Alpha virt. eigenvalues -- 1.60600 1.61447 1.66574 1.70227 1.72283 Alpha virt. eigenvalues -- 1.73015 1.87501 1.90687 1.92230 1.92997 Alpha virt. eigenvalues -- 1.96763 2.07738 2.38369 2.43617 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -11.22289 -11.22285 -11.21977 -11.21940 -11.21886 1 1 C 1S 0.98830 -0.06010 -0.00103 0.00708 0.00699 2 2S 0.05843 -0.00363 -0.00018 0.00047 0.00025 3 2PX 0.00062 0.00004 -0.00011 -0.00005 -0.00001 4 2PY -0.00041 0.00003 0.00038 -0.00041 -0.00026 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.05767 0.00675 -0.00390 0.00295 0.00642 7 3PX -0.01334 0.00235 -0.00249 0.00205 0.00369 8 3PY 0.00694 0.00028 0.00018 -0.00010 -0.00179 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.07105 -0.00450 -0.00316 0.00387 0.00459 11 2S 0.00042 -0.00028 -0.00056 0.00006 0.00076 12 2PX 0.00157 -0.00018 -0.00002 -0.00006 -0.00008 13 2PY 0.00093 -0.00014 0.00038 -0.00011 -0.00003 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S 0.02416 -0.00194 0.00171 0.00009 -0.00491 16 3PX -0.00806 0.00419 -0.00215 0.00233 0.00142 17 3PY -0.01242 0.00297 -0.00262 0.00089 0.00495 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S 0.00077 0.00068 0.01144 0.00052 0.01407 20 2S -0.00006 -0.00005 -0.00154 -0.00007 -0.00195 21 2PX 0.00034 -0.00038 0.00001 -0.00037 0.00001 22 2PY 0.00006 0.00005 0.00136 0.00005 0.00098 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S -0.00616 -0.00547 0.00703 0.00063 0.02664 25 3PX 0.00426 -0.00482 -0.00003 0.00072 0.00000 26 3PY -0.00301 -0.00267 -0.00341 -0.00030 -0.01308 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S -0.00476 -0.00426 0.64977 0.02893 0.75081 29 2S -0.00051 -0.00046 0.03547 0.00170 0.04803 30 2PX 0.00026 -0.00029 0.00004 -0.00184 0.00003 31 2PY -0.00011 -0.00010 0.00073 0.00002 -0.00007 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00208 0.00185 -0.01556 -0.00153 -0.06869 34 3PX -0.00589 0.00666 -0.00037 0.01539 -0.00027 35 3PY -0.00079 -0.00069 -0.00221 -0.00018 -0.00778 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S 0.00367 -0.00141 0.54453 -0.69059 -0.44328 38 2S 0.00036 -0.00029 0.03020 -0.04072 -0.02820 39 2PX 0.00042 0.00009 -0.00070 -0.00024 -0.00080 40 2PY -0.00032 0.00002 0.00002 -0.00040 -0.00084 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.00938 0.00466 -0.01981 0.03823 0.03553 43 3PX -0.00140 0.00032 0.00359 0.00156 0.00384 44 3PY -0.00483 0.00248 -0.00397 0.00826 0.01088 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.04162 -0.00234 0.06471 -0.09197 -0.06733 47 2S -0.00081 0.00016 0.00158 -0.00317 -0.00211 48 2PX -0.00022 0.00000 -0.00089 0.00081 0.00038 49 2PY -0.00107 0.00010 0.00047 -0.00045 -0.00016 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.02065 -0.00292 0.00885 -0.00999 -0.01204 52 3PX 0.00729 -0.00178 0.00644 -0.00669 -0.00777 53 3PY 0.00964 -0.00054 -0.00085 0.00101 -0.00104 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S -0.00195 0.00007 -0.00009 0.00005 0.00018 56 2S 0.00357 -0.00013 -0.00025 0.00024 0.00076 57 8 C 1S 0.00412 0.07083 -0.00294 -0.00386 0.00470 58 2S -0.00022 0.00044 -0.00056 -0.00007 0.00076 59 2PX -0.00001 -0.00158 0.00002 -0.00005 0.00008 60 2PY -0.00002 0.00094 0.00038 0.00013 -0.00003 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S 0.00100 0.02422 0.00173 -0.00017 -0.00491 63 3PX -0.00319 0.00851 0.00203 0.00239 -0.00150 64 3PY 0.00144 -0.01268 -0.00258 -0.00086 0.00498 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S -0.00093 0.00385 0.50978 0.70155 -0.46688 67 2S -0.00025 0.00039 0.02816 0.04120 -0.02959 68 2PX -0.00014 -0.00041 0.00071 -0.00018 0.00081 69 2PY -0.00002 -0.00032 0.00000 0.00037 -0.00085 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.00349 -0.00987 -0.01792 -0.03797 0.03685 72 3PX -0.00015 0.00144 -0.00366 0.00126 -0.00392 73 3PY 0.00188 -0.00510 -0.00358 -0.00808 0.01117 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S -0.00014 0.00012 -0.00123 0.00122 0.00073 76 2S -0.00061 0.00052 0.00246 -0.00328 -0.00080 77 11 H 1S 0.00005 -0.00007 0.00000 0.00017 -0.00003 78 2S 0.00242 -0.00037 0.00185 -0.00151 -0.00182 79 12 C 1S 0.00273 0.04181 0.05994 0.09247 -0.07019 80 2S 0.00006 -0.00082 0.00141 0.00316 -0.00220 81 2PX 0.00003 0.00022 0.00085 0.00084 -0.00041 82 2PY -0.00003 -0.00108 0.00045 0.00047 -0.00017 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S -0.00040 0.02086 0.00836 0.01002 -0.01239 85 3PX 0.00088 -0.00747 -0.00611 -0.00674 0.00800 86 3PY 0.00063 0.00963 -0.00080 -0.00109 -0.00100 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.06005 0.98832 -0.00066 -0.00693 0.00728 89 2S 0.00347 0.05844 -0.00015 -0.00048 0.00027 90 2PX -0.00012 -0.00061 0.00011 -0.00004 0.00001 91 2PY -0.00002 -0.00041 0.00035 0.00042 -0.00028 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S -0.00028 -0.05807 -0.00376 -0.00293 0.00653 94 3PX -0.00072 0.01351 0.00239 0.00205 -0.00376 95 3PY 0.00112 0.00688 0.00019 0.00005 -0.00181 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.00010 -0.00015 -0.00117 -0.00126 0.00077 98 2S 0.00044 -0.00067 0.00229 0.00337 -0.00091 99 15 H 1S -0.00007 0.00005 0.00000 -0.00017 -0.00003 100 2S -0.00007 0.00245 0.00178 0.00154 -0.00187 101 16 H 1S -0.00017 -0.00195 -0.00009 -0.00005 0.00018 102 2S 0.00031 0.00356 -0.00024 -0.00022 0.00077 103 17 C 1S -0.00033 -0.00016 0.00020 -0.00078 0.00037 104 2S -0.00021 -0.00015 -0.00020 -0.00023 -0.00005 105 2PX -0.00009 -0.00022 0.00009 0.00001 0.00000 106 2PY 0.00007 0.00008 -0.00010 0.00000 0.00003 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.00090 0.00368 0.00157 0.00258 -0.00169 109 3PX -0.00018 0.00048 -0.00018 -0.00136 -0.00077 110 3PY 0.00035 -0.00143 -0.00112 -0.00119 0.00016 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S -0.00019 -0.00031 0.00016 0.00080 0.00034 113 2S -0.00017 -0.00019 -0.00021 0.00021 -0.00006 114 2PX 0.00022 0.00007 -0.00009 0.00001 0.00000 115 2PY 0.00009 0.00006 -0.00010 0.00000 0.00003 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00355 -0.00134 0.00170 -0.00256 -0.00161 118 3PX -0.00045 0.00024 0.00025 -0.00132 0.00082 119 3PY -0.00138 0.00052 -0.00118 0.00114 0.00012 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S -0.00003 0.00004 0.00006 -0.00010 0.00016 122 2S -0.00011 0.00011 0.00035 -0.00043 0.00028 123 20 H 1S 0.00004 -0.00004 0.00005 0.00011 0.00015 124 2S 0.00010 -0.00012 0.00032 0.00045 0.00026 6 7 8 9 10 O O O O O Eigenvalues -- -11.21540 -11.21532 -11.21529 -11.21518 -11.21503 1 1 C 1S -0.02623 -0.03825 -0.01511 -0.05673 -0.03542 2 2S -0.00263 -0.00556 -0.00169 -0.00595 -0.00411 3 2PX -0.00077 -0.00011 -0.00024 -0.00116 -0.00065 4 2PY -0.00063 0.00107 -0.00003 -0.00036 -0.00006 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00401 0.02791 0.00516 0.01679 0.01519 7 3PX 0.00287 0.00947 0.00133 0.00705 0.00765 8 3PY 0.00218 -0.00973 -0.00048 0.00020 -0.00110 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.47162 -0.02455 0.12720 0.71787 0.46686 11 2S 0.02687 -0.00130 0.00723 0.04319 0.02904 12 2PX -0.00030 0.00000 0.00009 0.00027 0.00014 13 2PY -0.00079 0.00001 -0.00018 -0.00028 0.00011 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S -0.02202 -0.01112 -0.00282 -0.04387 -0.03503 16 3PX -0.00258 0.00382 0.00157 -0.00219 -0.00049 17 3PY 0.00452 0.00799 -0.00006 0.00396 0.00357 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S 0.01368 0.00099 0.00017 0.00137 0.01832 20 2S -0.00205 -0.00066 -0.00070 -0.00015 -0.00244 21 2PX 0.00008 0.00024 -0.00011 0.00155 -0.00020 22 2PY -0.00118 -0.00003 0.00008 0.00001 -0.00052 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.01457 0.00495 0.00548 0.00263 0.03022 25 3PX -0.00027 -0.00740 0.00501 -0.01310 0.00158 26 3PY 0.01100 -0.00171 -0.00335 -0.00074 -0.00159 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S -0.00522 0.00932 0.01265 -0.00030 -0.00017 29 2S -0.00087 0.00109 0.00152 0.00006 0.00060 30 2PX 0.00001 0.00000 0.00001 0.00022 -0.00003 31 2PY -0.00013 -0.00011 -0.00014 -0.00002 -0.00027 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00661 -0.01106 -0.01535 -0.00122 -0.01227 34 3PX -0.00065 0.01119 -0.00837 0.00305 -0.00026 35 3PY 0.00277 0.00020 -0.00012 -0.00103 -0.00686 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S 0.02770 -0.12728 -0.01713 -0.01055 -0.00075 38 2S 0.00213 -0.01138 -0.00173 -0.00099 -0.00063 39 2PX -0.00023 0.00115 -0.00006 0.00011 0.00000 40 2PY 0.00012 -0.00106 -0.00017 -0.00016 -0.00010 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.00538 0.03584 0.00176 0.00527 0.00463 43 3PX 0.00105 -0.00299 0.00098 -0.00101 -0.00133 44 3PY -0.00225 0.01518 -0.00012 0.00220 0.00425 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S -0.18295 0.95115 0.13380 0.10663 0.03055 47 2S -0.01115 0.05695 0.00790 0.00660 0.00216 48 2PX -0.00022 0.00086 0.00018 0.00017 0.00000 49 2PY -0.00021 0.00025 0.00002 -0.00010 -0.00013 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.01000 -0.05929 -0.00577 -0.00960 -0.00849 52 3PX 0.00259 -0.01495 -0.00112 -0.00339 -0.00385 53 3PY 0.00099 -0.00607 -0.00136 -0.00117 -0.00146 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S -0.00007 0.00020 -0.00012 -0.00014 0.00013 56 2S 0.00003 0.00228 0.00007 0.00044 0.00126 57 8 C 1S 0.37494 0.13057 -0.05664 -0.63435 0.63926 58 2S 0.02113 0.00726 -0.00322 -0.03774 0.03935 59 2PX 0.00033 -0.00004 -0.00003 0.00020 -0.00020 60 2PY -0.00073 -0.00023 0.00004 0.00040 0.00002 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S -0.01774 0.00079 -0.00795 0.03676 -0.04508 63 3PX 0.00202 -0.00039 -0.00440 -0.00200 0.00105 64 3PY 0.00484 -0.00196 0.00715 -0.00388 0.00446 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S 0.01795 0.01996 -0.12780 0.01433 -0.00223 67 2S 0.00127 0.00157 -0.01147 0.00124 -0.00076 68 2PX 0.00013 0.00039 -0.00110 0.00013 -0.00002 69 2PY 0.00005 0.00014 -0.00107 0.00018 -0.00013 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S -0.00268 -0.00851 0.03502 -0.00528 0.00546 72 3PX -0.00078 -0.00187 0.00263 -0.00062 0.00147 73 3PY -0.00100 -0.00445 0.01465 -0.00160 0.00451 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S -0.00006 0.00036 -0.00021 0.00003 0.00027 76 2S -0.00015 0.00195 -0.00013 0.00019 0.00109 77 11 H 1S 0.00041 -0.00186 -0.00032 -0.00024 -0.00015 78 2S -0.00032 0.00322 0.00052 0.00016 -0.00046 79 12 C 1S -0.11413 -0.14358 0.95673 -0.13096 0.04826 80 2S -0.00704 -0.00873 0.05727 -0.00793 0.00326 81 2PX 0.00017 0.00008 -0.00088 0.00019 -0.00003 82 2PY -0.00018 -0.00006 0.00027 0.00008 -0.00016 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S 0.00579 0.01149 -0.05881 0.00939 -0.01009 85 3PX -0.00160 -0.00329 0.01472 -0.00285 0.00443 86 3PY 0.00063 0.00045 -0.00622 0.00104 -0.00166 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S -0.02196 -0.00357 -0.03645 0.05147 -0.04857 89 2S -0.00233 -0.00006 -0.00535 0.00538 -0.00547 90 2PX 0.00062 0.00021 0.00005 -0.00106 0.00093 91 2PY -0.00048 -0.00034 0.00109 0.00035 -0.00016 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00439 -0.00299 0.02722 -0.01457 0.01879 94 3PX -0.00288 0.00137 -0.00895 0.00578 -0.00914 95 3PY 0.00123 0.00229 -0.00969 -0.00016 -0.00094 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S -0.00001 -0.00031 0.00029 0.00004 0.00027 98 2S 0.00004 -0.00067 0.00185 0.00001 0.00109 99 15 H 1S 0.00028 0.00023 -0.00189 0.00026 -0.00019 100 2S -0.00008 -0.00038 0.00323 -0.00043 -0.00043 101 16 H 1S -0.00002 -0.00016 0.00018 0.00017 0.00009 102 2S 0.00020 -0.00056 0.00221 -0.00024 0.00131 103 17 C 1S 0.53145 0.12706 0.07593 -0.18697 -0.40785 104 2S 0.02854 0.00687 0.00399 -0.00957 -0.02401 105 2PX 0.00059 0.00002 0.00000 0.00039 -0.00052 106 2PY -0.00002 0.00001 0.00003 -0.00047 0.00081 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.01235 -0.00169 -0.00420 -0.00050 0.01741 109 3PX -0.00084 0.00020 0.00028 -0.00143 0.00160 110 3PY 0.00048 0.00005 0.00128 0.00382 -0.00493 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.54051 0.10111 0.10367 0.00548 -0.43272 113 2S 0.02890 0.00531 0.00551 -0.00067 -0.02517 114 2PX -0.00054 -0.00003 0.00005 0.00058 0.00039 115 2PY 0.00006 0.00005 0.00006 0.00066 0.00067 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S -0.01126 -0.00476 -0.00140 0.00652 0.01652 118 3PX 0.00074 -0.00019 -0.00042 -0.00184 -0.00118 119 3PY -0.00025 0.00107 0.00004 -0.00501 -0.00382 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S -0.00124 -0.00029 -0.00038 -0.00021 0.00072 122 2S 0.00362 0.00055 0.00046 0.00034 -0.00233 123 20 H 1S -0.00119 -0.00040 -0.00026 0.00056 0.00062 124 2S 0.00351 0.00063 0.00031 -0.00138 -0.00212 11 12 13 14 15 O O O O O Eigenvalues -- -11.21394 -11.19337 -1.20500 -1.11651 -1.11574 1 1 C 1S 0.00696 0.00037 -0.04932 0.09029 -0.01624 2 2S 0.00095 0.00002 0.08321 -0.15575 0.02923 3 2PX 0.00013 -0.00025 0.03950 -0.04359 -0.00652 4 2PY 0.00005 -0.00014 -0.00499 0.02719 -0.04014 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00239 -0.00497 0.09311 -0.13566 0.00814 7 3PX -0.00164 -0.00269 0.02008 -0.00525 -0.00983 8 3PY -0.00167 0.00219 -0.00095 0.00959 -0.00188 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S -0.09728 -0.01672 -0.08634 0.06787 0.04576 11 2S -0.00782 -0.00406 0.14854 -0.11893 -0.07916 12 2PX -0.00024 -0.00108 0.03537 0.03813 -0.04768 13 2PY -0.00047 0.00085 -0.02215 0.03632 -0.05045 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S 0.02606 0.01839 0.11130 -0.08668 -0.05546 16 3PX 0.00581 0.00543 0.03255 0.01573 -0.01705 17 3PY 0.00697 -0.00832 0.01027 0.00240 -0.01648 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S 0.00006 0.99322 -0.10968 0.00018 0.00597 20 2S -0.00001 0.06025 0.18719 -0.00033 -0.01081 21 2PX -0.00014 0.00000 0.00010 0.07902 -0.00212 22 2PY 0.00000 -0.00006 0.01481 -0.00281 -0.10476 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.00007 -0.06792 0.13441 0.00030 0.01112 25 3PX 0.00642 -0.00002 -0.00003 0.03215 -0.00078 26 3PY 0.00004 0.00408 -0.01902 -0.00111 -0.04181 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S 0.00000 -0.01879 -0.07724 -0.00249 -0.09151 29 2S 0.00000 -0.00476 0.13464 0.00438 0.16081 30 2PX 0.00021 0.00000 0.00004 0.07677 -0.00203 31 2PY 0.00000 -0.00167 0.03714 -0.00039 -0.01605 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00000 0.02380 0.08536 0.00318 0.11747 34 3PX -0.00581 -0.00001 0.00004 0.01411 -0.00045 35 3PY 0.00000 0.01446 -0.00130 -0.00075 -0.02796 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S 0.00003 0.00018 -0.04600 0.06039 -0.08097 38 2S 0.00009 0.00001 0.07828 -0.10425 0.13945 39 2PX -0.00008 -0.00018 0.01086 0.03434 0.01279 40 2PY -0.00011 -0.00007 0.03217 -0.04197 0.03844 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.00475 -0.00296 0.07043 -0.08768 0.12313 43 3PX -0.00064 0.00197 0.00023 0.00174 -0.00547 44 3PY -0.00176 -0.00349 0.01184 -0.00007 0.01396 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00209 0.00096 -0.04003 0.08723 -0.05805 47 2S -0.00022 -0.00046 0.06953 -0.14871 0.09907 48 2PX -0.00008 -0.00011 0.02740 -0.03931 0.04006 49 2PY -0.00008 -0.00006 0.01230 -0.02629 -0.01044 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00141 0.00567 0.04325 -0.13661 0.08791 52 3PX 0.00242 0.00277 -0.00441 -0.01166 0.00564 53 3PY 0.00022 0.00089 0.00039 -0.00447 0.00529 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.00021 -0.00015 0.01772 -0.04077 0.00526 56 2S -0.00009 -0.00044 0.00359 -0.00539 -0.00342 57 8 C 1S 0.10056 -0.01684 -0.08642 -0.06518 0.04942 58 2S 0.00801 -0.00407 0.14869 0.11426 -0.08558 59 2PX -0.00023 0.00108 -0.03540 0.04071 0.04560 60 2PY 0.00046 0.00085 -0.02226 -0.03897 -0.04832 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S -0.02623 0.01843 0.11147 0.08337 -0.06025 63 3PX 0.00583 -0.00544 -0.03243 0.01670 0.01619 64 3PY -0.00692 -0.00833 0.01009 -0.00330 -0.01626 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S -0.00002 0.00018 -0.04606 -0.06467 -0.07757 67 2S -0.00009 0.00001 0.07838 0.11161 0.13358 68 2PX -0.00008 0.00018 -0.01093 0.03349 -0.01477 69 2PY 0.00011 -0.00007 0.03220 0.04403 0.03608 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.00476 -0.00295 0.07045 0.09417 0.11828 72 3PX -0.00064 -0.00196 -0.00023 0.00203 0.00533 73 3PY 0.00177 -0.00349 0.01183 0.00083 0.01400 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S 0.00001 -0.00022 0.01695 -0.02477 0.03934 76 2S -0.00025 -0.00060 0.00282 0.00052 0.00870 77 11 H 1S 0.00023 0.00006 0.01348 -0.03957 0.02645 78 2S 0.00073 0.00067 -0.00172 -0.00647 0.00393 79 12 C 1S -0.00205 0.00096 -0.04009 -0.09023 -0.05318 80 2S 0.00022 -0.00046 0.06963 0.15384 0.09077 81 2PX -0.00008 0.00011 -0.02745 -0.04144 -0.03783 82 2PY 0.00008 -0.00006 0.01231 0.02569 -0.01188 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S -0.00142 0.00567 0.04336 0.14116 0.08024 85 3PX 0.00243 -0.00277 0.00437 -0.01197 -0.00498 86 3PY -0.00022 0.00089 0.00041 0.00473 0.00503 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S -0.00718 0.00037 -0.04938 -0.09100 -0.01128 89 2S -0.00098 0.00002 0.08332 0.15704 0.02067 90 2PX 0.00013 0.00025 -0.03952 -0.04306 0.00894 91 2PY -0.00005 -0.00014 -0.00510 -0.02948 -0.03860 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00246 -0.00496 0.09304 0.13578 0.00074 94 3PX -0.00167 0.00269 -0.02001 -0.00466 0.01008 95 3PY 0.00166 0.00220 -0.00099 -0.00968 -0.00133 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S -0.00001 -0.00022 0.01697 0.02686 0.03793 98 2S 0.00025 -0.00060 0.00282 -0.00005 0.00873 99 15 H 1S -0.00023 0.00006 0.01350 0.04094 0.02424 100 2S -0.00073 0.00067 -0.00171 0.00667 0.00357 101 16 H 1S -0.00021 -0.00015 0.01774 0.04097 0.00302 102 2S 0.00009 -0.00044 0.00359 0.00519 -0.00371 103 17 C 1S -0.69401 0.00028 -0.05826 -0.01191 0.09152 104 2S -0.04404 -0.00022 0.09905 0.01898 -0.15625 105 2PX 0.00145 -0.00012 -0.03031 0.01786 0.05904 106 2PY 0.00083 0.00005 -0.04004 -0.01675 0.03806 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.05913 0.00121 0.06966 0.03757 -0.13814 109 3PX -0.01442 0.00101 -0.00287 -0.01270 0.00671 110 3PY -0.01400 -0.00010 -0.00322 -0.01281 0.00767 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.69779 0.00028 -0.05824 0.01696 0.09073 113 2S 0.04425 -0.00022 0.09903 -0.02761 -0.15496 114 2PX 0.00144 0.00012 0.03037 0.01455 -0.05998 115 2PY -0.00082 0.00005 -0.03999 0.01887 0.03701 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S -0.05921 0.00123 0.06946 -0.04514 -0.13586 118 3PX -0.01444 -0.00100 0.00282 -0.01306 -0.00602 119 3PY 0.01398 -0.00011 -0.00311 0.01318 0.00695 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S -0.00135 -0.00012 0.01947 -0.00967 -0.03742 122 2S 0.00073 -0.00004 0.00001 -0.00749 -0.00298 123 20 H 1S 0.00134 -0.00012 0.01948 0.00759 -0.03789 124 2S -0.00070 -0.00004 0.00005 0.00732 -0.00338 16 17 18 19 20 O O O O O Eigenvalues -- -1.01498 -0.99352 -0.98122 -0.86881 -0.84392 1 1 C 1S 0.10324 -0.05636 -0.01149 -0.06622 -0.06505 2 2S -0.18018 0.09515 0.02094 0.11611 0.11395 3 2PX -0.01672 0.05386 0.04105 -0.07555 0.01104 4 2PY 0.02512 0.06918 0.03589 -0.07301 0.08313 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.15772 0.13777 -0.00490 0.12264 0.13369 7 3PX 0.01477 0.02460 -0.00890 -0.03964 -0.01444 8 3PY 0.00736 0.00178 0.00731 -0.01201 0.02659 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.02795 -0.08875 -0.04177 0.06273 0.00172 11 2S -0.04830 0.15593 0.07182 -0.10992 -0.00347 12 2PX 0.09449 -0.04110 0.01785 -0.05279 -0.16503 13 2PY 0.02946 -0.00493 -0.09544 -0.04534 0.01569 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S -0.04843 0.12913 0.08419 -0.12676 0.01061 16 3PX 0.04350 0.00292 -0.01816 -0.03028 -0.04767 17 3PY 0.02071 0.03163 -0.03629 -0.03639 -0.00489 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S -0.05209 0.00005 -0.10712 0.00006 0.06401 20 2S 0.09006 -0.00009 0.18646 -0.00010 -0.10988 21 2PX 0.00011 -0.07371 0.00010 0.10509 0.00002 22 2PY -0.05813 -0.00013 -0.00463 0.00019 -0.13123 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.08304 -0.00013 0.18370 -0.00012 -0.14429 25 3PX 0.00011 -0.05493 -0.00009 0.03960 0.00013 26 3PY -0.03383 -0.00008 0.02487 0.00002 -0.05154 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S -0.10350 -0.00008 -0.01633 0.00005 -0.07834 29 2S 0.18150 0.00014 0.02698 -0.00009 0.13737 30 2PX 0.00005 0.08944 -0.00006 0.13304 0.00007 31 2PY 0.00614 -0.00001 0.11095 -0.00003 -0.06395 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.16013 0.00017 0.05393 -0.00014 0.16519 34 3PX -0.00006 0.07256 0.00007 0.04102 -0.00011 35 3PY -0.01075 0.00002 0.03888 -0.00001 -0.02702 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S -0.03286 0.08914 0.06179 0.07003 0.00578 38 2S 0.05588 -0.15647 -0.10642 -0.12099 -0.00916 39 2PX 0.08715 0.04432 0.04205 -0.02734 0.15101 40 2PY -0.00177 -0.02622 0.00094 0.00296 -0.00724 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.06741 -0.12171 -0.12419 -0.14752 -0.01744 43 3PX 0.01340 0.01515 0.01176 -0.00568 0.03978 44 3PY 0.00772 0.02360 -0.00450 0.00548 -0.00320 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.06723 0.06312 0.05790 -0.04649 0.06577 47 2S -0.11453 -0.10603 -0.10159 0.08000 -0.11295 48 2PX 0.01716 -0.04757 -0.02200 -0.08049 -0.00564 49 2PY -0.06457 0.07163 0.04163 0.09895 0.08302 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.12872 -0.14389 -0.09351 0.10817 -0.14133 52 3PX -0.00629 -0.02065 0.01170 -0.02260 0.01009 53 3PY -0.01299 0.00265 0.01059 0.02588 0.02446 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S -0.06344 0.03732 0.00159 0.06847 0.07205 56 2S -0.01066 0.01370 -0.00503 0.01912 0.02397 57 8 C 1S 0.02783 0.08876 -0.04179 -0.06273 0.00170 58 2S -0.04808 -0.15596 0.07186 0.10993 -0.00344 59 2PX -0.09451 -0.04102 -0.01792 -0.05276 0.16515 60 2PY 0.02928 0.00496 -0.09549 0.04527 0.01605 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S -0.04830 -0.12913 0.08428 0.12679 0.01056 63 3PX -0.04354 0.00289 0.01823 -0.03029 0.04769 64 3PY 0.02076 -0.03160 -0.03635 0.03638 -0.00470 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S -0.03286 -0.08918 0.06174 -0.07007 0.00581 67 2S 0.05588 0.15654 -0.10631 0.12106 -0.00922 68 2PX -0.08726 0.04408 -0.04201 -0.02724 -0.15112 69 2PY -0.00188 0.02626 0.00091 -0.00302 -0.00740 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.06750 0.12176 -0.12419 0.14759 -0.01739 72 3PX -0.01343 0.01518 -0.01172 -0.00562 -0.03983 73 3PY 0.00774 -0.02358 -0.00456 -0.00552 -0.00317 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S 0.02232 -0.05517 -0.04763 -0.05963 -0.00599 76 2S 0.00795 -0.00441 -0.01495 -0.01859 -0.00301 77 11 H 1S -0.04288 -0.04185 -0.04174 0.05183 -0.07150 78 2S -0.01248 -0.01368 -0.00679 0.01912 -0.02582 79 12 C 1S 0.06736 -0.06302 0.05791 0.04643 0.06582 80 2S -0.11475 0.10586 -0.10160 -0.07991 -0.11303 81 2PX -0.01706 -0.04745 0.02187 -0.08032 0.00554 82 2PY -0.06467 -0.07171 0.04154 -0.09913 0.08314 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S -0.12901 0.14372 -0.09348 -0.10804 -0.14151 85 3PX 0.00633 -0.02065 -0.01174 -0.02255 -0.01008 86 3PY -0.01299 -0.00267 0.01058 -0.02591 0.02448 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.10325 0.05638 -0.01137 0.06618 -0.06511 89 2S -0.18022 -0.09518 0.02073 -0.11603 0.11406 90 2PX 0.01657 0.05392 -0.04108 -0.07563 -0.01116 91 2PY 0.02534 -0.06903 0.03584 0.07295 0.08321 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S -0.15766 -0.13778 -0.00521 -0.12253 0.13392 94 3PX -0.01484 0.02459 0.00892 -0.03964 0.01435 95 3PY 0.00731 -0.00171 0.00733 0.01193 0.02665 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.02230 0.05520 -0.04760 0.05967 -0.00607 98 2S 0.00796 0.00442 -0.01495 0.01859 -0.00302 99 15 H 1S -0.04294 0.04180 -0.04176 -0.05173 -0.07158 100 2S -0.01250 0.01367 -0.00678 -0.01908 -0.02586 101 16 H 1S -0.06345 -0.03735 0.00152 -0.06839 0.07215 102 2S -0.01064 -0.01371 -0.00504 -0.01908 0.02402 103 17 C 1S -0.02676 0.03526 0.09650 -0.05646 -0.02913 104 2S 0.04604 -0.06119 -0.16667 0.09927 0.05122 105 2PX -0.03802 -0.04104 0.08244 0.06469 0.01426 106 2PY 0.00201 0.03463 -0.02899 -0.03581 0.05932 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.03779 -0.05540 -0.17069 0.09952 0.07398 109 3PX -0.00342 -0.00258 0.00962 0.02444 0.01299 110 3PY 0.00691 0.00154 -0.01111 0.00630 0.02136 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S -0.02672 -0.03535 0.09651 0.05644 -0.02905 113 2S 0.04597 0.06137 -0.16667 -0.09924 0.05108 114 2PX 0.03806 -0.04092 -0.08241 0.06464 -0.01422 115 2PY 0.00209 -0.03465 -0.02907 0.03591 0.05931 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.03776 0.05557 -0.17076 -0.09950 0.07385 118 3PX 0.00340 -0.00258 -0.00963 0.02446 -0.01297 119 3PY 0.00689 -0.00151 -0.01108 -0.00627 0.02131 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.01137 0.02515 -0.06252 -0.05283 0.05087 122 2S -0.00152 0.00761 -0.01295 -0.01414 0.01944 123 20 H 1S 0.01140 -0.02509 -0.06253 0.05286 0.05096 124 2S -0.00151 -0.00761 -0.01295 0.01416 0.01948 21 22 23 24 25 O O O O O Eigenvalues -- -0.79408 -0.78146 -0.70794 -0.69652 -0.65925 1 1 C 1S -0.00121 0.01563 -0.05208 0.01947 0.01274 2 2S 0.00074 -0.03094 0.09370 -0.03040 -0.02262 3 2PX -0.06019 -0.08644 -0.10526 0.19070 0.06115 4 2PY -0.10449 -0.02167 0.13439 0.05364 0.11033 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00984 0.02348 0.07343 -0.06801 -0.02590 7 3PX -0.00776 0.00503 -0.10132 0.07842 0.02330 8 3PY -0.03103 -0.01352 0.09440 0.01665 0.03175 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.06187 0.01085 0.03287 -0.02301 -0.04880 11 2S -0.10761 -0.01949 -0.06421 0.03967 0.08622 12 2PX 0.02472 0.02957 -0.11037 -0.13082 -0.02340 13 2PY -0.03256 0.16007 0.05537 -0.06376 -0.02609 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S -0.13826 -0.03136 0.00298 0.07337 0.11758 16 3PX 0.01668 0.04442 -0.03642 -0.03882 -0.01567 17 3PY -0.01148 0.10712 -0.05989 -0.02799 -0.00264 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S -0.04836 0.00007 0.00000 0.00532 0.00010 20 2S 0.08254 -0.00011 0.00001 -0.00898 -0.00018 21 2PX 0.00020 0.11898 0.16064 0.00003 -0.04058 22 2PY -0.18561 0.00027 0.00011 -0.07596 0.00011 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.12175 -0.00020 0.00008 -0.00941 -0.00027 25 3PX 0.00009 0.01220 0.18233 -0.00005 -0.02384 26 3PY -0.08853 0.00008 0.00002 -0.07637 0.00004 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S -0.04267 0.00004 0.00003 0.03809 -0.00001 29 2S 0.07776 -0.00007 -0.00006 -0.06333 0.00003 30 2PX -0.00005 0.12443 -0.06130 -0.00003 0.20085 31 2PY 0.20101 -0.00014 -0.00001 0.10860 -0.00009 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.06717 -0.00007 -0.00024 -0.13981 -0.00002 34 3PX 0.00005 0.08722 -0.14580 0.00012 0.11398 35 3PY 0.03234 0.00002 -0.00015 0.01977 0.00002 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S 0.06126 0.01835 -0.05289 -0.01429 0.00381 38 2S -0.10606 -0.03487 0.09668 0.02501 -0.01166 39 2PX -0.00705 -0.07609 0.06115 -0.14055 -0.11812 40 2PY 0.10235 -0.02953 -0.10495 0.05574 -0.16231 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.14107 0.00122 0.05189 0.03271 0.02466 43 3PX -0.01600 -0.01663 -0.00317 -0.05415 -0.03977 44 3PY 0.05750 0.01176 -0.11097 0.03036 -0.06256 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S -0.03520 -0.04864 0.05180 0.00210 -0.00545 47 2S 0.06068 0.08608 -0.09412 -0.00187 0.00855 48 2PX -0.04119 -0.07745 0.01401 0.15102 -0.09330 49 2PY 0.07085 -0.04386 -0.00317 -0.08781 -0.14978 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.06747 0.09102 -0.06757 -0.01889 0.00955 52 3PX -0.02374 -0.05845 0.05055 0.06012 -0.05628 53 3PY 0.02633 -0.02900 0.03043 -0.02586 -0.07628 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.00058 0.01758 0.14335 -0.09893 -0.01257 56 2S 0.00336 0.02144 0.05920 -0.05620 -0.00665 57 8 C 1S 0.06186 -0.01096 -0.03287 -0.02298 0.04876 58 2S -0.10757 0.01969 0.06421 0.03960 -0.08616 59 2PX -0.02461 0.02985 -0.11013 0.13097 -0.02348 60 2PY -0.03287 -0.15994 -0.05569 -0.06356 0.02613 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S -0.13824 0.03161 -0.00301 0.07348 -0.11755 63 3PX -0.01664 0.04462 -0.03644 0.03893 -0.01578 64 3PY -0.01164 -0.10703 0.05980 -0.02810 0.00268 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S 0.06121 -0.01844 0.05284 -0.01435 -0.00380 67 2S -0.10597 0.03503 -0.09659 0.02511 0.01165 68 2PX 0.00679 -0.07618 0.06108 0.14041 -0.11852 69 2PY 0.10242 0.02928 0.10490 0.05579 0.16256 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S -0.14104 -0.00103 -0.05168 0.03274 -0.02471 72 3PX 0.01588 -0.01664 -0.00333 0.05413 -0.03995 73 3PY 0.05750 -0.01188 0.11095 0.03029 0.06273 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S -0.10807 0.00005 0.11096 -0.01106 0.09716 76 2S -0.04505 0.00794 0.03862 -0.00592 0.06433 77 11 H 1S 0.03509 0.09026 -0.05944 -0.05723 0.09728 78 2S 0.01331 0.03399 -0.01557 -0.03376 0.05665 79 12 C 1S -0.03510 0.04871 -0.05176 0.00217 0.00539 80 2S 0.06052 -0.08619 0.09405 -0.00200 -0.00842 81 2PX 0.04090 -0.07756 0.01386 -0.15092 -0.09378 82 2PY 0.07093 0.04370 0.00313 -0.08802 0.15004 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S 0.06727 -0.09113 0.06740 -0.01895 -0.00945 85 3PX 0.02359 -0.05852 0.05052 -0.06016 -0.05648 86 3PY 0.02638 0.02893 -0.03041 -0.02589 0.07635 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S -0.00119 -0.01566 0.05206 0.01943 -0.01270 89 2S 0.00072 0.03100 -0.09367 -0.03033 0.02258 90 2PX 0.06012 -0.08652 -0.10517 -0.19065 0.06092 91 2PY -0.10437 0.02174 -0.13452 0.05347 -0.11072 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00971 -0.02343 -0.07340 -0.06800 0.02579 94 3PX 0.00776 0.00503 -0.10119 -0.07830 0.02309 95 3PY -0.03100 0.01361 -0.09457 0.01662 -0.03191 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S -0.10804 0.00010 -0.11082 -0.01090 -0.09747 98 2S -0.04506 -0.00788 -0.03853 -0.00586 -0.06451 99 15 H 1S 0.03489 -0.09033 0.05934 -0.05728 -0.09750 100 2S 0.01323 -0.03401 0.01552 -0.03376 -0.05680 101 16 H 1S 0.00045 -0.01751 -0.14339 -0.09875 0.01215 102 2S 0.00328 -0.02141 -0.05923 -0.05612 0.00640 103 17 C 1S -0.03564 0.08872 -0.00104 -0.00830 -0.03902 104 2S 0.06183 -0.15643 0.00377 0.01307 0.06633 105 2PX -0.07207 -0.11318 -0.00809 0.08202 0.05639 106 2PY 0.11084 -0.00762 -0.02677 0.11165 0.08572 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.08325 -0.15749 -0.01633 0.03713 0.09459 109 3PX -0.01365 -0.05707 -0.02455 0.03939 0.04360 110 3PY 0.04124 -0.04649 0.00918 0.05334 0.05499 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S -0.03577 -0.08867 0.00100 -0.00830 0.03903 113 2S 0.06206 0.15634 -0.00371 0.01309 -0.06633 114 2PX 0.07178 -0.11333 -0.00817 -0.08215 0.05680 115 2PY 0.11091 0.00730 0.02708 0.11154 -0.08603 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.08351 0.15737 0.01644 0.03709 -0.09466 118 3PX 0.01353 -0.05714 -0.02457 -0.03943 0.04380 119 3PY 0.04130 0.04634 -0.00907 0.05333 -0.05511 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.05634 0.12211 0.01341 0.08585 -0.10736 122 2S 0.02240 0.04307 0.00996 0.04585 -0.05563 123 20 H 1S 0.05617 -0.12219 -0.01322 0.08585 0.10706 124 2S 0.02233 -0.04309 -0.00985 0.04586 0.05544 26 27 28 29 30 O O O O O Eigenvalues -- -0.63498 -0.61111 -0.58669 -0.58469 -0.55739 1 1 C 1S 0.00714 0.02119 -0.02164 0.01505 0.01512 2 2S -0.01361 -0.04134 0.03843 -0.02919 -0.02876 3 2PX -0.08561 -0.02889 -0.10667 -0.16275 -0.10076 4 2PY 0.13111 0.10937 0.11667 -0.05948 0.15585 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.03198 -0.00098 0.02532 -0.03998 -0.03587 7 3PX -0.06053 0.02340 -0.10213 -0.07882 -0.06368 8 3PY 0.06450 0.05076 0.07287 -0.03279 0.08079 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S -0.00049 -0.01816 0.02972 -0.01841 -0.01245 11 2S 0.00004 0.03043 -0.05303 0.03285 0.02188 12 2PX -0.00307 -0.05966 -0.00222 0.20546 0.01700 13 2PY -0.01302 0.18966 -0.02340 0.02415 0.11376 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S 0.02645 0.05337 -0.07853 0.06651 0.01911 16 3PX -0.01141 0.02545 -0.03258 0.07443 -0.01300 17 3PY -0.01557 0.12512 -0.05624 0.01078 0.04238 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S -0.06117 0.04247 -0.02450 0.00011 -0.00009 20 2S 0.10888 -0.07569 0.04446 -0.00022 0.00016 21 2PX 0.00000 -0.00003 -0.00096 -0.19987 0.03124 22 2PY -0.07419 -0.14399 -0.10051 0.00022 0.00046 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.16036 -0.09457 0.01735 -0.00003 0.00009 25 3PX -0.00006 0.00020 -0.00053 -0.09601 -0.00473 26 3PY -0.02857 -0.13714 0.01971 -0.00010 0.00010 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S 0.00445 -0.04713 0.02654 -0.00010 0.00006 29 2S -0.00792 0.08841 -0.05060 0.00019 -0.00012 30 2PX 0.00018 -0.00011 -0.00102 -0.19255 -0.08652 31 2PY 0.13616 0.07530 0.17354 -0.00087 -0.00022 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00475 0.06163 -0.00925 0.00007 -0.00011 34 3PX 0.00023 -0.00013 -0.00043 -0.08964 0.01306 35 3PY 0.04989 -0.02944 0.12687 -0.00059 -0.00007 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S 0.00379 0.01011 -0.02235 -0.00423 -0.00133 38 2S -0.00825 -0.01685 0.04111 0.00546 0.00410 39 2PX -0.04295 -0.03226 -0.14832 0.19292 -0.04872 40 2PY -0.13274 0.15500 -0.00518 -0.05611 0.21591 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.01146 -0.01423 0.03891 0.02390 0.02016 43 3PX -0.02357 -0.03724 -0.05564 0.07394 -0.00634 44 3PY -0.07173 0.11760 -0.03780 -0.02344 0.14896 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00832 -0.01612 0.02331 0.01143 -0.00769 47 2S -0.01939 0.03097 -0.04209 -0.02287 0.01502 48 2PX -0.14533 0.00117 0.13762 -0.18625 0.06565 49 2PY -0.13276 -0.12415 -0.07508 0.06599 -0.15660 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00091 0.00412 -0.04074 -0.03110 0.00851 52 3PX -0.06327 -0.04697 0.10742 -0.09288 0.00988 53 3PY -0.05551 -0.05437 -0.01372 0.02495 -0.07778 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.08117 0.02597 0.13091 0.05609 0.09888 56 2S 0.05062 0.02871 0.07436 0.04442 0.07121 57 8 C 1S -0.00031 -0.01816 0.02996 0.01811 0.01251 58 2S -0.00027 0.03044 -0.05347 -0.03233 -0.02201 59 2PX 0.00300 0.05979 0.00437 0.20555 0.01606 60 2PY -0.01302 0.18967 -0.02376 -0.02369 -0.11314 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S 0.02605 0.05324 -0.07935 -0.06565 -0.01903 63 3PX 0.01137 -0.02553 0.03340 0.07425 -0.01365 64 3PY -0.01559 0.12522 -0.05636 -0.01026 -0.04212 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S 0.00377 0.01016 -0.02231 0.00447 0.00120 67 2S -0.00819 -0.01693 0.04107 -0.00592 -0.00387 68 2PX 0.04291 0.03216 0.15017 0.19133 -0.04816 69 2PY -0.13207 0.15524 -0.00439 0.05595 -0.21557 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S -0.01163 -0.01422 0.03867 -0.02425 -0.01989 72 3PX 0.02362 0.03708 0.05641 0.07328 -0.00599 73 3PY -0.07152 0.11785 -0.03752 0.02364 -0.14886 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S 0.08270 -0.11435 0.03905 0.03455 -0.14868 76 2S 0.05450 -0.06777 0.01678 0.02366 -0.09683 77 11 H 1S 0.11011 0.05536 -0.09079 0.07988 0.01859 78 2S 0.07602 0.02501 -0.04813 0.05899 0.00697 79 12 C 1S 0.00834 -0.01617 0.02321 -0.01164 0.00769 80 2S -0.01943 0.03105 -0.04189 0.02323 -0.01501 81 2PX 0.14511 -0.00102 -0.13939 -0.18470 0.06450 82 2PY -0.13228 -0.12437 -0.07577 -0.06518 0.15716 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S 0.00094 0.00419 -0.04038 0.03150 -0.00852 85 3PX 0.06308 0.04711 -0.10838 -0.09180 0.00920 86 3PY -0.05522 -0.05446 -0.01399 -0.02482 0.07818 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00708 0.02121 -0.02181 -0.01484 -0.01510 89 2S -0.01351 -0.04139 0.03875 0.02883 0.02872 90 2PX 0.08576 0.02831 0.10478 -0.16420 -0.09928 91 2PY 0.13111 0.10950 0.11737 0.05775 -0.15645 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S -0.03182 -0.00090 0.02573 0.03966 0.03586 94 3PX 0.06060 -0.02377 0.10120 -0.08000 -0.06291 95 3PY 0.06460 0.05068 0.07334 0.03175 -0.08082 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.08235 -0.11451 0.03873 -0.03459 0.14854 98 2S 0.05424 -0.06784 0.01654 -0.02358 0.09668 99 15 H 1S 0.10979 0.05549 -0.09163 -0.07901 -0.01939 100 2S 0.07583 0.02507 -0.04873 -0.05851 -0.00752 101 16 H 1S 0.08140 0.02576 0.13031 -0.05764 -0.09831 102 2S 0.05076 0.02859 0.07389 -0.04533 -0.07081 103 17 C 1S 0.00405 -0.00046 -0.00728 0.00232 -0.01031 104 2S -0.00935 0.00226 0.01532 -0.00622 0.01880 105 2PX 0.14076 0.10099 -0.21596 0.01707 0.02378 106 2PY 0.10274 -0.17911 -0.02265 0.08529 0.12392 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00831 -0.01703 0.02473 -0.01309 -0.00071 109 3PX 0.06416 0.04283 -0.09308 0.02178 0.03454 110 3PY 0.05263 -0.07013 -0.03028 0.04501 0.09866 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00414 -0.00046 -0.00728 -0.00226 0.01040 113 2S -0.00951 0.00226 0.01533 0.00608 -0.01899 114 2PX -0.14072 -0.10077 0.21620 0.01512 0.02194 115 2PY 0.10224 -0.17931 -0.02349 -0.08509 -0.12370 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00811 -0.01696 0.02484 0.01290 0.00055 118 3PX -0.06407 -0.04274 0.09341 0.02094 0.03369 119 3PY 0.05234 -0.07027 -0.03079 -0.04473 -0.09841 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.09843 -0.05345 -0.08920 -0.04844 -0.09439 122 2S 0.06428 -0.03902 -0.06030 -0.03149 -0.05461 123 20 H 1S 0.09877 -0.05340 -0.08853 0.04927 0.09522 124 2S 0.06446 -0.03899 -0.05988 0.03205 0.05523 31 32 33 34 35 O O O O O Eigenvalues -- -0.55427 -0.54953 -0.50634 -0.47580 -0.46757 1 1 C 1S 0.00000 -0.00053 -0.00502 0.00537 -0.00513 2 2S 0.00000 0.00262 0.00866 -0.00908 0.01159 3 2PX 0.00000 0.17159 -0.07311 -0.00207 0.14921 4 2PY 0.00000 0.05531 -0.15039 0.15069 -0.03300 5 2PZ 0.11869 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.00378 0.03718 -0.04457 0.01945 7 3PX 0.00000 0.09570 -0.02788 -0.03253 0.11714 8 3PY 0.00000 -0.01128 -0.08305 0.08052 -0.03604 9 3PZ 0.08262 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.00000 -0.01314 -0.01312 -0.00866 -0.00410 11 2S 0.00000 0.02655 0.02341 0.01817 0.00537 12 2PX 0.00000 -0.15594 0.11560 0.02355 -0.19026 13 2PY 0.00000 -0.06519 0.16348 -0.15068 0.15712 14 2PZ 0.17307 0.00000 0.00000 0.00000 0.00000 15 3S 0.00000 0.00870 0.01950 -0.00093 -0.00800 16 3PX 0.00000 -0.09537 0.04625 -0.03456 -0.10124 17 3PY 0.00000 -0.02809 0.12166 -0.11831 0.09811 18 3PZ 0.11745 0.00000 0.00000 0.00000 0.00000 19 3 C 1S 0.00000 0.01997 0.00001 0.00114 0.00003 20 2S 0.00000 -0.03667 -0.00001 -0.00311 -0.00004 21 2PX 0.00000 0.00038 0.05666 0.00016 0.28233 22 2PY 0.00000 -0.14384 0.00032 0.25720 -0.00026 23 2PZ 0.21274 0.00000 0.00000 0.00000 0.00000 24 3S 0.00000 -0.02525 -0.00003 0.02985 -0.00018 25 3PX 0.00000 0.00017 -0.01995 0.00008 0.18003 26 3PY 0.00000 -0.04991 0.00024 0.20618 -0.00047 27 3PZ 0.15363 0.00000 0.00000 0.00000 0.00000 28 4 C 1S 0.00000 -0.02094 0.00001 -0.00577 0.00000 29 2S 0.00000 0.03770 -0.00002 0.00691 0.00001 30 2PX 0.00000 -0.00039 0.15977 -0.00045 -0.16181 31 2PY 0.00000 0.05352 -0.00021 -0.25597 0.00033 32 2PZ 0.17778 0.00000 0.00000 0.00000 0.00000 33 3S 0.00000 0.04816 0.00002 0.05495 -0.00020 34 3PX 0.00000 -0.00002 0.12049 -0.00039 -0.12061 35 3PY 0.00000 0.02480 -0.00003 -0.13161 0.00000 36 3PZ 0.12025 0.00000 0.00000 0.00000 0.00000 37 5 C 1S 0.00000 0.02070 -0.00428 -0.00948 -0.00739 38 2S 0.00000 -0.03967 0.00664 0.01923 0.01340 39 2PX 0.00000 0.04184 -0.10163 0.05048 0.17425 40 2PY 0.00000 -0.08144 -0.05485 0.16187 0.01469 41 2PZ 0.11182 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 -0.04749 0.03432 0.02045 0.02112 43 3PX 0.00000 0.02316 -0.03799 0.02628 0.08277 44 3PY 0.00000 -0.02908 -0.04526 0.12439 0.00735 45 3PZ 0.07778 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 0.00010 -0.01056 0.00045 -0.00576 47 2S 0.00000 -0.00133 0.02235 -0.00012 0.01015 48 2PX 0.00000 -0.15292 0.14451 -0.00519 -0.10394 49 2PY 0.00000 -0.05738 0.13747 -0.15366 0.07118 50 2PZ 0.09790 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 -0.01044 0.01757 -0.00571 0.01881 52 3PX 0.00000 -0.09896 0.09989 -0.02408 -0.08632 53 3PY 0.00000 -0.05685 0.07713 -0.09200 0.02491 54 3PZ 0.06948 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.00000 -0.08785 -0.00521 0.06025 -0.11981 56 2S 0.00000 -0.06080 -0.00523 0.04622 -0.09710 57 8 C 1S 0.00000 -0.01309 0.01308 -0.00863 0.00413 58 2S 0.00000 0.02647 -0.02334 0.01813 -0.00541 59 2PX 0.00000 0.15587 0.11579 -0.02402 -0.19000 60 2PY 0.00000 -0.06576 -0.16381 -0.15109 -0.15667 61 2PZ 0.17319 0.00000 0.00000 0.00000 0.00000 62 3S 0.00000 0.00870 -0.01943 -0.00105 0.00792 63 3PX 0.00000 0.09524 0.04657 0.03443 -0.10139 64 3PY 0.00000 -0.02824 -0.12197 -0.11845 -0.09754 65 3PZ 0.11754 0.00000 0.00000 0.00000 0.00000 66 9 C 1S 0.00000 0.02072 0.00428 -0.00943 0.00741 67 2S 0.00000 -0.03973 -0.00664 0.01916 -0.01346 68 2PX 0.00000 -0.04211 -0.10193 -0.04962 0.17442 69 2PY 0.00000 -0.08318 0.05490 0.16159 -0.01486 70 2PZ 0.11192 0.00000 0.00000 0.00000 0.00000 71 3S 0.00000 -0.04764 -0.03441 0.02035 -0.02104 72 3PX 0.00000 -0.02320 -0.03818 -0.02593 0.08291 73 3PY 0.00000 -0.03027 0.04532 0.12421 -0.00747 74 3PZ 0.07785 0.00000 0.00000 0.00000 0.00000 75 10 H 1S 0.00000 0.03027 0.05469 -0.13022 -0.01041 76 2S 0.00000 0.03108 0.03659 -0.10956 -0.01195 77 11 H 1S 0.00000 0.11881 -0.13632 0.06215 0.06181 78 2S 0.00000 0.08177 -0.10734 0.04709 0.04217 79 12 C 1S 0.00000 0.00017 0.01056 0.00042 0.00574 80 2S 0.00000 -0.00147 -0.02235 -0.00007 -0.01011 81 2PX 0.00000 0.15351 0.14482 0.00452 -0.10399 82 2PY 0.00000 -0.05599 -0.13748 -0.15365 -0.07065 83 2PZ 0.09799 0.00000 0.00000 0.00000 0.00000 84 3S 0.00000 -0.01061 -0.01753 -0.00559 -0.01876 85 3PX 0.00000 0.09915 0.10009 0.02352 -0.08639 86 3PY 0.00000 -0.05615 -0.07712 -0.09187 -0.02459 87 3PZ 0.06954 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00000 -0.00063 0.00502 0.00533 0.00512 89 2S 0.00000 0.00279 -0.00866 -0.00903 -0.01157 90 2PX 0.00000 -0.17218 -0.07350 0.00227 0.14923 91 2PY 0.00000 0.05381 0.15044 0.15051 0.03265 92 2PZ 0.11875 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 -0.00345 -0.03720 -0.04439 -0.01919 94 3PX 0.00000 -0.09606 -0.02805 0.03274 0.11693 95 3PY 0.00000 -0.01212 0.08301 0.08050 0.03591 96 3PZ 0.08266 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.00000 0.03142 -0.05488 -0.13006 0.01079 98 2S 0.00000 0.03184 -0.03675 -0.10943 0.01229 99 15 H 1S 0.00000 0.11867 0.13650 0.06156 -0.06211 100 2S 0.00000 0.08170 0.10747 0.04662 -0.04243 101 16 H 1S 0.00000 -0.08847 0.00521 0.06058 0.11960 102 2S 0.00000 -0.06124 0.00523 0.04646 0.09694 103 17 C 1S 0.00000 -0.01161 0.01055 0.01365 0.00042 104 2S 0.00000 0.02512 -0.01937 -0.02434 0.00215 105 2PX 0.00000 -0.23616 0.00754 -0.09822 -0.00507 106 2PY 0.00000 -0.03253 0.18818 0.13451 0.11451 107 2PZ 0.11082 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.02068 -0.05021 -0.03005 -0.03131 109 3PX 0.00000 -0.11472 0.04755 -0.05323 0.02817 110 3PY 0.00000 -0.02912 0.11888 0.06066 0.09812 111 3PZ 0.07593 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 -0.01154 -0.01052 0.01366 -0.00049 113 2S 0.00000 0.02499 0.01932 -0.02436 -0.00203 114 2PX 0.00000 0.23632 0.00809 0.09806 -0.00535 115 2PY 0.00000 -0.03297 -0.18782 0.13434 -0.11517 116 2PZ 0.11080 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.02068 0.05017 -0.03000 0.03140 118 3PX 0.00000 0.11495 0.04786 0.05320 0.02806 119 3PY 0.00000 -0.02959 -0.11869 0.06046 -0.09837 120 3PZ 0.07591 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 -0.10531 -0.10753 0.01990 -0.07930 122 2S 0.00000 -0.08087 -0.07683 0.02447 -0.05732 123 20 H 1S 0.00000 -0.10476 0.10755 0.02011 0.07918 124 2S 0.00000 -0.08056 0.07686 0.02463 0.05719 36 37 38 39 40 O O O O O Eigenvalues -- -0.45121 -0.44327 -0.31963 -0.30061 -0.30049 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.20648 0.01510 -0.21264 -0.09720 -0.11967 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.16710 0.01215 -0.20774 -0.09891 -0.12957 10 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 2S 0.00000 0.00000 0.00000 0.00000 0.00000 12 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 2PZ 0.14911 0.11842 -0.02841 -0.13920 -0.21547 15 3S 0.00000 0.00000 0.00000 0.00000 0.00000 16 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PZ 0.12713 0.09611 -0.03033 -0.14015 -0.21033 19 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 2S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.01694 0.21047 -0.22356 0.00934 24 3S 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.00002 0.01420 0.20391 -0.21405 0.00894 28 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 2S 0.00000 0.00000 0.00000 0.00000 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 2PZ -0.00046 -0.18773 0.25291 0.02999 -0.00159 33 3S 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ -0.00038 -0.15538 0.24042 0.01857 -0.00112 37 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 2PZ 0.13230 -0.18134 0.01163 0.14793 0.20840 42 3S 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ 0.11097 -0.14962 0.01208 0.15668 0.20839 46 6 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 0.20064 -0.11685 -0.19070 0.09084 0.15162 51 3S 0.00000 0.00000 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PZ 0.16689 -0.09923 -0.18965 0.08784 0.16341 55 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00000 0.00000 0.00000 0.00000 57 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PZ -0.14839 0.11912 -0.02791 -0.12083 0.22637 62 3S 0.00000 0.00000 0.00000 0.00000 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ -0.12656 0.09672 -0.02985 -0.12220 0.22133 66 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PZ -0.13302 -0.18070 0.01156 0.13006 -0.22004 71 3S 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PZ -0.11154 -0.14908 0.01201 0.13878 -0.22077 75 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PZ -0.20113 -0.11578 -0.19112 0.07791 -0.15824 84 3S 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 86 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 87 3PZ -0.16730 -0.09833 -0.19009 0.07395 -0.16972 88 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ -0.20634 0.01603 -0.21269 -0.08669 0.12746 93 3S 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PZ -0.16699 0.01292 -0.20779 -0.08756 0.13746 97 14 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 15 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 16 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 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ -0.03313 0.21538 0.03188 0.26178 0.06035 108 3S 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ -0.02076 0.18067 0.03368 0.27059 0.06046 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PZ 0.03428 0.21523 0.03173 0.25588 -0.08198 117 3S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.02170 0.18057 0.03355 0.26465 -0.08282 121 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 V V V V V Eigenvalues -- 0.06214 0.14123 0.21657 0.21901 0.24449 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.03302 2 2S 0.00000 0.00000 0.00000 0.00000 -0.02778 3 2PX 0.00000 0.00000 0.00000 0.00000 0.08460 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.02625 5 2PZ 0.18018 -0.20520 -0.07391 0.09881 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 -0.44003 7 3PX 0.00000 0.00000 0.00000 0.00000 0.32049 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.21771 9 3PZ 0.27075 -0.39120 -0.20266 0.17237 0.00000 10 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00826 11 2S 0.00000 0.00000 0.00000 0.00000 0.00524 12 2PX 0.00000 0.00000 0.00000 0.00000 0.02385 13 2PY 0.00000 0.00000 0.00000 0.00000 -0.04039 14 2PZ -0.16298 0.00533 0.22008 0.06958 0.00000 15 3S 0.00000 0.00000 0.00000 0.00000 -0.19716 16 3PX 0.00000 0.00000 0.00000 0.00000 -0.05284 17 3PY 0.00000 0.00000 0.00000 0.00000 0.00481 18 3PZ -0.24420 0.00869 0.46206 0.15570 0.00000 19 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.02779 20 2S 0.00000 0.00000 0.00000 0.00000 -0.05395 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00006 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00692 23 2PZ -0.00017 0.24546 -0.14236 0.00037 0.00000 24 3S 0.00000 0.00000 0.00000 0.00000 0.11229 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00032 26 3PY 0.00000 0.00000 0.00000 0.00000 -0.03991 27 3PZ -0.00028 0.45385 -0.31138 0.00087 0.00000 28 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.01893 29 2S 0.00000 0.00000 0.00000 0.00000 -0.00739 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00007 31 2PY 0.00000 0.00000 0.00000 0.00000 0.02039 32 2PZ -0.00010 -0.23201 -0.21926 0.00043 0.00000 33 3S 0.00000 0.00000 0.00000 0.00000 -0.36467 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00007 35 3PY 0.00000 0.00000 0.00000 0.00000 -0.14750 36 3PZ -0.00018 -0.42650 -0.42802 0.00086 0.00000 37 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.02914 38 2S 0.00000 0.00000 0.00000 0.00000 -0.01816 39 2PX 0.00000 0.00000 0.00000 0.00000 0.04033 40 2PY 0.00000 0.00000 0.00000 0.00000 0.11674 41 2PZ -0.19499 -0.01511 0.20836 0.16205 0.00000 42 3S 0.00000 0.00000 0.00000 0.00000 -0.45502 43 3PX 0.00000 0.00000 0.00000 0.00000 0.05143 44 3PY 0.00000 0.00000 0.00000 0.00000 0.49996 45 3PZ -0.30638 -0.03730 0.48625 0.34089 0.00000 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.03281 47 2S 0.00000 0.00000 0.00000 0.00000 -0.01035 48 2PX 0.00000 0.00000 0.00000 0.00000 0.10204 49 2PY 0.00000 0.00000 0.00000 0.00000 0.04695 50 2PZ 0.09369 0.20339 -0.09343 -0.20624 0.00000 51 3S 0.00000 0.00000 0.00000 0.00000 -0.64409 52 3PX 0.00000 0.00000 0.00000 0.00000 0.23883 53 3PY 0.00000 0.00000 0.00000 0.00000 0.10988 54 3PZ 0.15109 0.39644 -0.23935 -0.41255 0.00000 55 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.03168 56 2S 0.00000 0.00000 0.00000 0.00000 0.73123 57 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00830 58 2S 0.00000 0.00000 0.00000 0.00000 0.00521 59 2PX 0.00000 0.00000 0.00000 0.00000 -0.02378 60 2PY 0.00000 0.00000 0.00000 0.00000 -0.04036 61 2PZ 0.16297 0.00532 0.21980 -0.07056 0.00000 62 3S 0.00000 0.00000 0.00000 0.00000 -0.19770 63 3PX 0.00000 0.00000 0.00000 0.00000 0.05307 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00501 65 3PZ 0.24418 0.00859 0.46150 -0.15775 0.00000 66 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.02919 67 2S 0.00000 0.00000 0.00000 0.00000 -0.01821 68 2PX 0.00000 0.00000 0.00000 0.00000 -0.04047 69 2PY 0.00000 0.00000 0.00000 0.00000 0.11669 70 2PZ 0.19506 -0.01490 0.20768 -0.16287 0.00000 71 3S 0.00000 0.00000 0.00000 0.00000 -0.45544 72 3PX 0.00000 0.00000 0.00000 0.00000 -0.05221 73 3PY 0.00000 0.00000 0.00000 0.00000 0.50018 74 3PZ 0.30647 -0.03684 0.48491 -0.34275 0.00000 75 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.01950 76 2S 0.00000 0.00000 0.00000 0.00000 0.83867 77 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.03253 78 2S 0.00000 0.00000 0.00000 0.00000 0.74491 79 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.03282 80 2S 0.00000 0.00000 0.00000 0.00000 -0.01036 81 2PX 0.00000 0.00000 0.00000 0.00000 -0.10209 82 2PY 0.00000 0.00000 0.00000 0.00000 0.04683 83 2PZ -0.09359 0.20345 -0.09256 0.20666 0.00000 84 3S 0.00000 0.00000 0.00000 0.00000 -0.64430 85 3PX 0.00000 0.00000 0.00000 0.00000 -0.23892 86 3PY 0.00000 0.00000 0.00000 0.00000 0.10956 87 3PZ -0.15091 0.39663 -0.23750 0.41362 0.00000 88 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.03301 89 2S 0.00000 0.00000 0.00000 0.00000 -0.02777 90 2PX 0.00000 0.00000 0.00000 0.00000 -0.08452 91 2PY 0.00000 0.00000 0.00000 0.00000 -0.02642 92 2PZ -0.18001 -0.20535 -0.07429 -0.09862 0.00000 93 3S 0.00000 0.00000 0.00000 0.00000 -0.43984 94 3PX 0.00000 0.00000 0.00000 0.00000 -0.31999 95 3PY 0.00000 0.00000 0.00000 0.00000 -0.21844 96 3PZ -0.27046 -0.39159 -0.20321 -0.17184 0.00000 97 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.01952 98 2S 0.00000 0.00000 0.00000 0.00000 0.83924 99 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.03252 100 2S 0.00000 0.00000 0.00000 0.00000 0.74493 101 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.03169 102 2S 0.00000 0.00000 0.00000 0.00000 0.73112 103 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00117 104 2S 0.00000 0.00000 0.00000 0.00000 0.00334 105 2PX 0.00000 0.00000 0.00000 0.00000 -0.00828 106 2PY 0.00000 0.00000 0.00000 0.00000 -0.05558 107 2PZ 0.17476 -0.01536 -0.07970 0.24594 0.00000 108 3S 0.00000 0.00000 0.00000 0.00000 -0.09860 109 3PX 0.00000 0.00000 0.00000 0.00000 -0.05655 110 3PY 0.00000 0.00000 0.00000 0.00000 -0.18258 111 3PZ 0.26656 -0.02078 -0.15169 0.54020 0.00000 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00117 113 2S 0.00000 0.00000 0.00000 0.00000 0.00334 114 2PX 0.00000 0.00000 0.00000 0.00000 0.00837 115 2PY 0.00000 0.00000 0.00000 0.00000 -0.05552 116 2PZ -0.17472 -0.01518 -0.08069 -0.24559 0.00000 117 3S 0.00000 0.00000 0.00000 0.00000 -0.09863 118 3PX 0.00000 0.00000 0.00000 0.00000 0.05676 119 3PY 0.00000 0.00000 0.00000 0.00000 -0.18230 120 3PZ -0.26650 -0.02039 -0.15387 -0.53953 0.00000 121 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00561 122 2S 0.00000 0.00000 0.00000 0.00000 0.27420 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00559 124 2S 0.00000 0.00000 0.00000 0.00000 0.27430 46 47 48 49 50 V V V V V Eigenvalues -- 0.26523 0.28434 0.29496 0.30365 0.32837 1 1 C 1S 0.03519 -0.00088 -0.03590 0.04574 -0.04910 2 2S -0.02840 0.01486 0.01074 -0.04590 0.07559 3 2PX 0.09803 0.05194 -0.07924 0.07614 -0.06426 4 2PY -0.05276 -0.01271 0.08990 -0.04927 0.01612 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.47008 -0.15766 0.84504 -0.60473 0.31954 7 3PX 0.41463 0.23909 -0.22687 0.64654 -0.78218 8 3PY -0.25342 -0.11010 0.30894 -0.12351 0.20963 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.01670 0.00684 -0.00052 -0.01489 0.00164 11 2S -0.01753 0.00914 -0.00171 0.06016 -0.02888 12 2PX -0.02178 0.00895 0.01111 0.00968 0.02031 13 2PY 0.00754 -0.00471 0.06765 0.00454 0.03578 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S -0.28882 -0.27697 0.05064 -0.57567 0.36097 16 3PX -0.04330 -0.18490 0.20066 -0.13037 -0.09055 17 3PY 0.15674 0.06079 0.26647 0.20277 -0.26559 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S -0.00001 0.01473 -0.00135 0.00002 0.01439 20 2S 0.00002 -0.02778 -0.00426 -0.00001 0.01312 21 2PX 0.03220 0.00008 -0.00014 0.03377 0.00009 22 2PY 0.00002 -0.04980 0.06470 -0.00001 0.02114 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S -0.00012 0.07420 0.19949 -0.00092 -0.67431 25 3PX -0.11533 0.00023 -0.00030 -0.37477 0.00076 26 3PY -0.00010 0.12114 -0.18973 0.00004 0.31780 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S 0.00002 -0.01341 -0.01636 0.00000 -0.00941 29 2S -0.00004 0.01452 0.06192 -0.00004 -0.04181 30 2PX 0.00277 -0.00006 -0.00006 0.03865 0.00021 31 2PY -0.00002 0.02763 0.02947 0.00009 0.03641 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S -0.00013 0.26048 -0.38775 0.00093 0.97025 34 3PX 0.04626 -0.00031 0.00032 0.55395 -0.00085 35 3PY 0.00008 0.13397 -0.25084 0.00077 0.27490 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S 0.03546 -0.01317 0.04514 -0.02649 -0.03195 38 2S -0.03589 0.00039 -0.03005 -0.00354 0.06356 39 2PX -0.00589 -0.01022 0.00309 0.03349 -0.00716 40 2PY 0.06887 -0.07236 0.12751 -0.06207 -0.00264 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.40244 0.29806 -0.74626 0.83999 0.13274 43 3PX -0.09079 -0.05462 0.13455 0.16729 -0.31718 44 3PY 0.28919 -0.28420 0.70292 -0.03465 -0.43781 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.03748 -0.00598 -0.02537 -0.03094 0.06983 47 2S -0.00743 0.00097 0.02975 0.03732 -0.07528 48 2PX 0.12293 -0.03121 -0.01435 -0.03484 0.07195 49 2PY 0.07043 -0.00826 -0.01232 0.01392 0.04724 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.76671 0.09929 0.29539 0.35891 -0.88086 52 3PX 0.33059 -0.11498 -0.17971 -0.45842 0.78997 53 3PY 0.20187 -0.01610 -0.23786 0.04273 0.42897 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.01918 -0.01253 -0.01396 -0.01752 -0.01503 56 2S 0.85365 0.30934 -0.85287 0.95046 -1.03369 57 8 C 1S -0.01672 0.00682 -0.00055 0.01488 0.00165 58 2S 0.01756 0.00920 -0.00172 -0.06016 -0.02878 59 2PX -0.02171 -0.00894 -0.01129 0.00964 -0.02039 60 2PY -0.00759 -0.00472 0.06756 -0.00456 0.03603 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S 0.28912 -0.27746 0.05185 0.57612 0.35826 63 3PX -0.04307 0.18491 -0.20136 -0.12989 0.09130 64 3PY -0.15685 0.06121 0.26594 -0.20339 -0.26476 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S -0.03548 -0.01323 0.04506 0.02639 -0.03174 67 2S 0.03591 0.00041 -0.02995 0.00363 0.06332 68 2PX -0.00578 0.01028 -0.00328 0.03338 0.00721 69 2PY -0.06883 -0.07250 0.12742 0.06201 -0.00222 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.40252 0.29926 -0.74588 -0.83897 0.13122 72 3PX -0.09032 0.05484 -0.13591 0.16757 0.31807 73 3PY -0.28930 -0.28450 0.70195 0.03381 -0.43428 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S 0.03470 0.00509 -0.00958 -0.00213 0.00893 76 2S 0.63390 -0.46710 1.11821 -0.43157 -0.50045 77 11 H 1S 0.01767 -0.00205 -0.00261 -0.00553 0.00597 78 2S 0.91499 -0.19401 -0.40011 -0.53645 1.33258 79 12 C 1S -0.03746 -0.00607 -0.02533 0.03099 0.06968 80 2S 0.00743 0.00103 0.02968 -0.03742 -0.07512 81 2PX 0.12296 0.03141 0.01439 -0.03478 -0.07177 82 2PY -0.07024 -0.00829 -0.01245 -0.01389 0.04729 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S 0.76655 0.10050 0.29542 -0.35921 -0.87912 85 3PX 0.33061 0.11600 0.17945 -0.45884 -0.78851 86 3PY -0.20133 -0.01627 -0.23802 -0.04242 0.42821 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S -0.03514 -0.00087 -0.03596 -0.04574 -0.04910 89 2S 0.02834 0.01482 0.01084 0.04596 0.07545 90 2PX 0.09794 -0.05187 0.07906 0.07605 0.06450 91 2PY 0.05291 -0.01275 0.09000 0.04940 0.01645 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.46952 -0.15756 0.84567 0.60414 0.32036 94 3PX 0.41407 -0.23917 0.22684 0.64676 0.78156 95 3PY 0.25412 -0.11040 0.30924 0.12497 0.21255 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S -0.03468 0.00507 -0.00967 0.00218 0.00908 98 2S -0.63381 -0.46821 1.11691 0.42996 -0.49588 99 15 H 1S -0.01767 -0.00205 -0.00263 0.00553 0.00593 100 2S -0.91458 -0.19578 -0.39994 0.53730 1.32999 101 16 H 1S -0.01918 -0.01256 -0.01393 0.01751 -0.01509 102 2S -0.85322 0.30931 -0.85349 -0.95078 -1.03510 103 17 C 1S 0.00203 0.05128 0.03392 -0.05980 0.00894 104 2S -0.01373 -0.02649 -0.02233 0.07224 -0.00621 105 2PX -0.01587 -0.11353 -0.05045 0.04668 0.01368 106 2PY 0.03631 -0.15291 -0.00057 0.06011 -0.02434 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.12916 -0.95703 -0.58606 0.69918 -0.07400 109 3PX -0.07961 -0.47011 -0.22353 0.30134 -0.07169 110 3PY 0.08828 -0.55229 0.03757 0.71984 -0.07558 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S -0.00210 0.05123 0.03400 0.05984 0.00870 113 2S 0.01379 -0.02643 -0.02242 -0.07227 -0.00590 114 2PX -0.01596 0.11365 0.05045 0.04680 -0.01383 115 2PY -0.03616 -0.15279 -0.00059 -0.06019 -0.02416 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S -0.12784 -0.95650 -0.58711 -0.69977 -0.07138 118 3PX -0.08010 0.47052 0.22338 0.30249 0.07063 119 3PY -0.08773 -0.55141 0.03692 -0.72000 -0.07284 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S -0.02133 0.02347 0.01230 -0.00510 0.02695 122 2S 0.03934 1.40191 0.42081 1.14684 0.17993 123 20 H 1S 0.02127 0.02348 0.01234 0.00515 0.02698 124 2S -0.04114 1.40262 0.41970 -1.14571 0.18430 51 52 53 54 55 V V V V V Eigenvalues -- 0.33157 0.33242 0.34517 0.41290 0.44728 1 1 C 1S 0.00000 -0.02007 0.02815 -0.05796 -0.02317 2 2S 0.00000 0.00144 -0.07798 0.05624 0.03169 3 2PX 0.00000 -0.09852 0.02773 0.02603 0.08840 4 2PY 0.00000 0.04578 0.01413 -0.03867 0.00369 5 2PZ 0.18933 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.32946 0.28568 0.91344 0.55575 7 3PX 0.00000 -0.38296 0.83465 -0.17601 0.17185 8 3PY 0.00000 0.30609 -0.12274 -0.12224 -0.94998 9 3PZ 0.53726 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.00000 -0.00025 0.02458 0.05841 -0.05450 11 2S 0.00000 0.01577 -0.00630 -0.04016 0.05148 12 2PX 0.00000 0.02477 -0.07438 0.05231 0.06396 13 2PY 0.00000 0.07858 -0.02105 -0.20213 -0.00894 14 2PZ -0.24378 0.00000 0.00000 0.00000 0.00000 15 3S 0.00000 -0.29850 -0.88554 -0.83695 1.08389 16 3PX 0.00000 -0.23812 0.21090 0.15753 0.19349 17 3PY 0.00000 -0.08707 0.64308 -0.96620 0.11262 18 3PZ -0.54407 0.00000 0.00000 0.00000 0.00000 19 3 C 1S 0.00000 0.00000 -0.00003 0.02292 0.00128 20 2S 0.00000 0.00004 0.00005 0.00593 -0.00159 21 2PX 0.00000 -0.04422 -0.05928 0.00049 0.26122 22 2PY 0.00000 -0.00003 0.00002 -0.07396 0.00069 23 2PZ 0.00006 0.00000 0.00000 0.00000 0.00000 24 3S 0.00000 -0.00117 -0.00041 -0.65757 -0.00976 25 3PX 0.00000 -0.22086 -0.82436 0.00115 0.75780 26 3PY 0.00000 0.00073 -0.00017 -0.14797 -0.00808 27 3PZ -0.00005 0.00000 0.00000 0.00000 0.00000 28 4 C 1S 0.00000 0.00000 -0.00001 -0.02792 -0.00142 29 2S 0.00000 -0.00016 -0.00007 0.01808 0.00169 30 2PX 0.00000 -0.08224 -0.09105 -0.00023 -0.03064 31 2PY 0.00000 -0.00006 -0.00006 -0.10909 -0.00012 32 2PZ -0.00008 0.00000 0.00000 0.00000 0.00000 33 3S 0.00000 0.00220 0.00167 0.45737 0.02103 34 3PX 0.00000 0.07514 0.56050 -0.00022 0.56365 35 3PY 0.00000 0.00072 0.00049 -0.24339 -0.01327 36 3PZ -0.00009 0.00000 0.00000 0.00000 0.00000 37 5 C 1S 0.00000 0.04491 0.04429 0.04045 -0.00150 38 2S 0.00000 -0.03469 -0.08284 -0.02828 0.00253 39 2PX 0.00000 -0.01190 0.01135 -0.01074 0.07213 40 2PY 0.00000 0.10739 0.04148 -0.03325 0.08300 41 2PZ 0.10768 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 -0.62933 0.00536 -0.84416 0.09597 43 3PX 0.00000 -0.02851 0.09618 0.08539 0.33706 44 3PY 0.00000 0.53659 0.82771 -0.09645 0.74251 45 3PZ 0.22940 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 -0.00855 -0.05144 0.01323 0.01454 47 2S 0.00000 0.00988 0.06305 -0.02620 0.02809 48 2PX 0.00000 -0.00451 -0.10061 -0.00033 -0.01320 49 2PY 0.00000 0.02393 -0.01850 -0.14090 -0.09752 50 2PZ -0.14430 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.11031 0.39978 0.01186 -0.73640 52 3PX 0.00000 -0.03534 -0.94901 0.20639 -0.38486 53 3PY 0.00000 -0.02635 -0.36965 -0.74947 -0.89572 54 3PZ -0.40292 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.00000 -0.01868 0.01220 0.06682 0.05089 56 2S 0.00000 -0.77325 0.68736 -0.32500 0.48400 57 8 C 1S 0.00000 0.00028 -0.02454 0.05850 0.05218 58 2S 0.00000 -0.01594 0.00627 -0.04023 -0.04902 59 2PX 0.00000 0.02483 -0.07436 -0.05195 0.06401 60 2PY 0.00000 -0.07844 0.02115 -0.20212 0.00942 61 2PZ 0.24363 0.00000 0.00000 0.00000 0.00000 62 3S 0.00000 0.29981 0.88544 -0.83861 -1.04429 63 3PX 0.00000 -0.23720 0.21187 -0.15638 0.18299 64 3PY 0.00000 0.08528 -0.64249 -0.96658 -0.09585 65 3PZ 0.54361 0.00000 0.00000 0.00000 0.00000 66 9 C 1S 0.00000 -0.04503 -0.04434 0.04040 0.00145 67 2S 0.00000 0.03491 0.08290 -0.02827 -0.00232 68 2PX 0.00000 -0.01169 0.01146 0.01080 0.07404 69 2PY 0.00000 -0.10754 -0.04159 -0.03349 -0.08209 70 2PZ -0.10756 0.00000 0.00000 0.00000 0.00000 71 3S 0.00000 0.62998 -0.00499 -0.84295 -0.09125 72 3PX 0.00000 -0.02643 0.09863 -0.08555 0.37925 73 3PY 0.00000 -0.53913 -0.82890 -0.09847 -0.71884 74 3PZ -0.22900 0.00000 0.00000 0.00000 0.00000 75 10 H 1S 0.00000 0.02218 0.04015 -0.05031 -0.03755 76 2S 0.00000 0.98838 0.96965 0.12541 0.68319 77 11 H 1S 0.00000 -0.00454 -0.00249 0.01398 0.00010 78 2S 0.00000 -0.09237 -1.25704 -0.19237 -0.48823 79 12 C 1S 0.00000 0.00881 0.05151 0.01311 -0.01273 80 2S 0.00000 -0.01019 -0.06314 -0.02621 -0.02761 81 2PX 0.00000 -0.00491 -0.10083 0.00026 -0.01058 82 2PY 0.00000 -0.02367 0.01862 -0.14039 0.09619 83 2PZ 0.14417 0.00000 0.00000 0.00000 0.00000 84 3S 0.00000 -0.11393 -0.40069 0.01472 0.67415 85 3PX 0.00000 -0.03906 -0.95087 -0.20720 -0.35721 86 3PY 0.00000 0.02839 0.37051 -0.74633 0.88606 87 3PZ 0.40266 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00000 0.01994 -0.02817 -0.05783 0.02288 89 2S 0.00000 -0.00120 0.07807 0.05611 -0.03191 90 2PX 0.00000 -0.09827 0.02771 -0.02564 0.08840 91 2PY 0.00000 -0.04591 -0.01403 -0.03836 -0.00675 92 2PZ -0.18916 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 -0.32967 -0.28639 0.91173 -0.54008 94 3PX 0.00000 -0.37950 0.83472 0.17714 0.16384 95 3PY 0.00000 -0.30623 0.12516 -0.11814 0.91763 96 3PZ -0.53685 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.00000 -0.02216 -0.04013 -0.05016 0.03777 98 2S 0.00000 -0.99117 -0.97119 0.12321 -0.66845 99 15 H 1S 0.00000 0.00459 0.00248 0.01405 -0.00203 100 2S 0.00000 0.09855 1.25977 -0.19018 0.47520 101 16 H 1S 0.00000 0.01863 -0.01226 0.06668 -0.05113 102 2S 0.00000 0.77022 -0.68789 -0.32729 -0.46905 103 17 C 1S 0.00000 -0.05435 0.01440 -0.05798 0.04306 104 2S 0.00000 0.07805 -0.03757 0.04335 -0.03312 105 2PX 0.00000 0.04790 -0.05290 0.07880 0.11422 106 2PY 0.00000 0.06014 -0.04204 -0.14478 0.00375 107 2PZ -0.17497 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.40119 0.35716 1.03491 -1.25512 109 3PX 0.00000 0.41684 -0.57908 0.42889 1.51501 110 3PY 0.00000 0.77060 -0.51067 -0.70204 -0.28799 111 3PZ -0.55572 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.05435 -0.01437 -0.05809 -0.04227 113 2S 0.00000 -0.07807 0.03757 0.04345 0.03316 114 2PX 0.00000 0.04792 -0.05289 -0.07847 0.11240 115 2PY 0.00000 -0.06015 0.04199 -0.14503 -0.00260 116 2PZ 0.17505 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 -0.40068 -0.35774 1.03769 1.23256 118 3PX 0.00000 0.41774 -0.57939 -0.42485 1.52357 119 3PY 0.00000 -0.77062 0.51012 -0.70268 0.30574 120 3PZ 0.55587 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 0.01041 -0.02630 0.08400 0.05805 122 2S 0.00000 1.16124 -0.73284 0.02287 0.27382 123 20 H 1S 0.00000 -0.01035 0.02629 0.08391 -0.05777 124 2S 0.00000 -1.16091 0.73319 0.02176 -0.27600 56 57 58 59 60 V V V V V Eigenvalues -- 0.44802 0.45026 0.49146 0.50645 0.52528 1 1 C 1S 0.00000 0.01597 0.03085 0.04982 -0.05788 2 2S 0.00000 0.00244 0.00323 -0.04868 -0.00797 3 2PX 0.00000 -0.00839 -0.03456 -0.01954 0.04548 4 2PY 0.00000 0.10897 0.09076 0.16185 0.00078 5 2PZ 0.13439 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.62887 -1.17399 -0.64828 1.88196 7 3PX 0.00000 -0.24417 -0.66580 0.05949 1.12200 8 3PY 0.00000 1.06434 0.18826 0.95190 0.76971 9 3PZ 0.45022 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.00000 0.06180 -0.01005 -0.04489 0.06155 11 2S 0.00000 -0.06801 0.02419 0.05514 -0.03851 12 2PX 0.00000 0.00313 -0.03800 0.07580 0.18676 13 2PY 0.00000 -0.00416 -0.15545 -0.00171 -0.00624 14 2PZ -0.21037 0.00000 0.00000 0.00000 0.00000 15 3S 0.00000 -1.06231 0.10183 0.42027 -1.71327 16 3PX 0.00000 -0.31430 -0.67354 0.45088 1.40337 17 3PY 0.00000 -0.47758 -1.22016 0.33642 0.50328 18 3PZ -0.61366 0.00000 0.00000 0.00000 0.00000 19 3 C 1S 0.00000 -0.07613 0.04582 -0.00005 0.00000 20 2S 0.00000 0.10007 -0.01753 -0.00002 -0.00002 21 2PX 0.00000 0.00409 -0.00003 0.02878 0.02242 22 2PY 0.00000 -0.03671 0.02601 -0.00034 -0.00122 23 2PZ 0.32075 0.00000 0.00000 0.00000 0.00000 24 3S 0.00000 0.56183 -1.05373 0.00190 0.00046 25 3PX 0.00000 0.01110 -0.00267 -0.27464 -0.07531 26 3PY 0.00000 0.48865 0.72519 -0.00607 -0.00957 27 3PZ 0.85565 0.00000 0.00000 0.00000 0.00000 28 4 C 1S 0.00000 0.09841 0.06713 -0.00040 0.00033 29 2S 0.00000 -0.10957 -0.06948 0.00049 0.00005 30 2PX 0.00000 -0.00015 0.00131 0.24987 0.02685 31 2PY 0.00000 0.03081 0.10961 -0.00032 -0.00019 32 2PZ -0.31095 0.00000 0.00000 0.00000 0.00000 33 3S 0.00000 -1.50635 -0.69176 0.00501 -0.01304 34 3PX 0.00000 0.01040 0.00889 2.17898 -0.27011 35 3PY 0.00000 0.92204 0.96248 -0.00431 -0.00317 36 3PZ -0.80345 0.00000 0.00000 0.00000 0.00000 37 5 C 1S 0.00000 -0.00619 -0.08399 -0.03328 0.04194 38 2S 0.00000 -0.00186 0.06892 -0.01528 -0.00499 39 2PX 0.00000 0.05926 0.04724 0.08138 0.17761 40 2PY 0.00000 -0.01244 0.12824 0.06746 -0.08855 41 2PZ 0.14393 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 -0.00640 1.64277 1.36245 -1.32477 43 3PX 0.00000 1.34810 -0.01202 0.95304 0.78205 44 3PY 0.00000 -0.68254 0.70326 0.77503 -0.70899 45 3PZ 0.52497 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 -0.05760 0.03004 -0.05563 -0.04307 47 2S 0.00000 -0.01428 -0.05942 0.06150 -0.00929 48 2PX 0.00000 0.08180 -0.14987 0.09367 0.04124 49 2PY 0.00000 0.04823 0.00202 0.09409 -0.00774 50 2PZ -0.13521 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 2.00903 -0.31404 0.93000 1.41603 52 3PX 0.00000 0.86533 -0.87748 -0.02060 0.79571 53 3PY 0.00000 0.37343 0.62309 0.82821 -0.61955 54 3PZ -0.41306 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.00000 0.00648 0.00150 0.00470 0.08604 56 2S 0.00000 -0.48461 -0.34820 -0.21217 0.01379 57 8 C 1S 0.00000 0.06361 -0.00995 0.04484 -0.06221 58 2S 0.00000 -0.06970 0.02388 -0.05526 0.03841 59 2PX 0.00000 -0.00122 0.03959 0.07521 0.18694 60 2PY 0.00000 -0.00393 -0.15524 0.00297 0.00708 61 2PZ -0.21052 0.00000 0.00000 0.00000 0.00000 62 3S 0.00000 -1.09833 0.10555 -0.41730 1.73296 63 3PX 0.00000 0.32016 0.68376 0.44066 1.40011 64 3PY 0.00000 -0.48102 -1.22325 -0.32391 -0.49746 65 3PZ -0.61431 0.00000 0.00000 0.00000 0.00000 66 9 C 1S 0.00000 -0.00602 -0.08383 0.03415 -0.04164 67 2S 0.00000 -0.00197 0.06911 0.01462 0.00463 68 2PX 0.00000 -0.05688 -0.04587 0.08183 0.17793 69 2PY 0.00000 -0.01525 0.12785 -0.06864 0.08853 70 2PZ 0.14404 0.00000 0.00000 0.00000 0.00000 71 3S 0.00000 -0.01199 1.63488 -1.38102 1.31605 72 3PX 0.00000 -1.33442 0.02237 0.95538 0.76849 73 3PY 0.00000 -0.70862 0.69844 -0.78042 0.70612 74 3PZ 0.52538 0.00000 0.00000 0.00000 0.00000 75 10 H 1S 0.00000 -0.00185 0.07111 0.03549 0.00815 76 2S 0.00000 -0.45480 0.23917 0.46361 -0.22677 77 11 H 1S 0.00000 0.06323 0.05405 0.02720 0.08942 78 2S 0.00000 0.40279 -0.45455 0.21896 0.08656 79 12 C 1S 0.00000 -0.05797 0.03076 0.05545 0.04291 80 2S 0.00000 -0.01529 -0.05997 -0.06089 0.00938 81 2PX 0.00000 -0.08209 0.15093 0.09250 0.04000 82 2PY 0.00000 0.05091 0.00127 -0.09425 0.00651 83 2PZ -0.13530 0.00000 0.00000 0.00000 0.00000 84 3S 0.00000 2.03139 -0.32821 -0.93113 -1.41041 85 3PX 0.00000 -0.87759 0.87923 -0.02716 0.78525 86 3PY 0.00000 0.39937 0.61786 -0.83810 0.61050 87 3PZ -0.41347 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00000 0.01656 0.03056 -0.05025 0.05798 89 2S 0.00000 0.00153 0.00374 0.04868 0.00758 90 2PX 0.00000 0.01095 0.03425 -0.01961 0.04627 91 2PY 0.00000 0.10842 0.08924 -0.16284 -0.00111 92 2PZ 0.13453 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 -0.64445 -1.17373 0.66579 -1.87734 94 3PX 0.00000 0.24706 0.66903 0.05403 1.12903 95 3PY 0.00000 1.09420 0.17633 -0.95662 -0.77498 96 3PZ 0.45067 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.00000 -0.00077 0.07075 -0.03616 -0.00905 98 2S 0.00000 -0.47611 0.23542 -0.46583 0.22508 99 15 H 1S 0.00000 0.06319 0.05335 -0.02768 -0.08968 100 2S 0.00000 0.41734 -0.45684 -0.21603 -0.08379 101 16 H 1S 0.00000 0.00494 0.00112 -0.00444 -0.08544 102 2S 0.00000 -0.49968 -0.34492 0.21587 -0.01501 103 17 C 1S 0.00000 -0.01926 -0.02828 -0.01979 0.02547 104 2S 0.00000 -0.00624 -0.00264 0.02574 -0.06518 105 2PX 0.00000 -0.05945 -0.00714 0.06426 0.02538 106 2PY 0.00000 -0.02280 -0.04844 -0.13718 0.08002 107 2PZ 0.04195 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.60035 0.83737 0.31713 0.35990 109 3PX 0.00000 0.26646 0.19959 -0.01026 -0.36196 110 3PY 0.00000 -0.45058 -0.66253 -0.78412 0.02311 111 3PZ 0.14882 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 -0.02060 -0.02811 0.02005 -0.02528 113 2S 0.00000 -0.00525 -0.00272 -0.02561 0.06531 114 2PX 0.00000 0.06320 0.00759 0.06352 0.02479 115 2PY 0.00000 -0.02252 -0.04739 0.13747 -0.08045 116 2PZ 0.04190 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.64058 0.83060 -0.32628 -0.36834 118 3PX 0.00000 -0.21661 -0.20400 -0.00904 -0.35793 119 3PY 0.00000 -0.43982 -0.65619 0.79162 -0.01901 120 3PZ 0.14850 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 -0.01423 0.03431 0.04153 -0.02410 122 2S 0.00000 0.07614 0.17037 -0.44962 -0.02517 123 20 H 1S 0.00000 -0.01616 0.03411 -0.04156 0.02374 124 2S 0.00000 0.06829 0.17560 0.44743 0.02657 61 62 63 64 65 V V V V V Eigenvalues -- 0.53333 0.58276 0.63919 0.66293 0.75275 1 1 C 1S -0.02411 0.04515 -0.01447 -0.02397 -0.07716 2 2S 0.02875 -0.00163 0.05391 -0.07689 -0.00513 3 2PX 0.08662 -0.10779 0.02791 -0.09073 -0.03013 4 2PY 0.00718 -0.07905 -0.03016 -0.23484 -0.16883 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.06798 -1.92313 -0.29058 1.61378 2.07185 7 3PX 0.99763 -1.28809 -0.88397 0.49426 1.00037 8 3PY 0.83863 -0.50742 -0.30017 -0.43121 -1.34543 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.08439 0.00153 0.02017 -0.07937 0.06365 11 2S -0.00915 -0.00429 0.00441 0.02268 -0.13226 12 2PX 0.04184 -0.14587 0.01975 0.11727 -0.04764 13 2PY -0.00878 -0.05774 -0.23911 -0.00116 0.12788 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S -2.56216 -0.13271 -0.20053 1.61954 -1.25689 16 3PX -0.18836 -2.36470 -0.54414 1.44160 -0.30520 17 3PY 0.10136 -0.67177 -1.95529 0.98159 1.39767 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S -0.02392 -0.10827 -0.00013 0.00000 -0.12297 20 2S 0.00714 -0.00534 0.00002 -0.00013 0.02047 21 2PX 0.00001 -0.00005 0.10193 0.07226 -0.00273 22 2PY 0.26517 -0.03721 0.00010 0.00007 0.02857 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.56862 3.48783 0.00507 0.00190 3.48834 25 3PX -0.00189 -0.00094 0.73304 1.04686 -0.02662 26 3PY 1.93866 0.93142 0.00247 0.00348 -0.31433 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S -0.09540 -0.01158 -0.00003 -0.00007 0.13067 29 2S 0.00220 -0.05706 -0.00001 -0.00008 -0.12130 30 2PX 0.00026 0.00018 0.20646 -0.08578 0.00169 31 2PY -0.00872 -0.27228 0.00013 0.00002 -0.01552 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 3.17825 1.19578 0.00301 0.00251 -2.97906 34 3PX 0.00010 0.00154 2.08652 -0.44165 0.00735 35 3PY 0.26106 -1.49208 0.00047 0.00020 -0.54476 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S 0.00461 0.02489 -0.04105 0.00161 -0.07464 38 2S 0.00458 0.00591 0.01008 0.06527 0.07940 39 2PX 0.03337 -0.11279 0.06805 0.13874 0.20304 40 2PY -0.02076 0.01195 0.07879 0.07424 0.08569 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.12793 -0.71040 1.17340 -0.68408 0.99616 43 3PX -1.29946 -0.93211 1.07387 0.04852 0.33237 44 3PY 0.05688 0.09572 1.07025 -0.10815 1.03668 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S -0.00118 -0.00172 0.02188 0.01348 0.07377 47 2S 0.00437 0.03534 -0.01612 0.02947 -0.08064 48 2PX -0.07698 0.06476 0.03484 0.03583 -0.11373 49 2PY 0.15203 0.00301 -0.17053 0.02977 -0.03392 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.22490 -0.50920 -0.27640 -0.45005 -1.83782 52 3PX -0.56850 0.14792 -0.19513 0.14842 -0.75822 53 3PY 0.87375 0.37644 -0.49469 -0.92106 -1.44202 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S -0.07777 -0.09045 0.04212 -0.07941 -0.10934 56 2S 0.27245 -0.27853 -0.41111 0.23954 0.63400 57 8 C 1S 0.08393 0.00161 -0.02010 0.07938 0.06559 58 2S -0.00890 -0.00436 -0.00442 -0.02276 -0.13249 59 2PX -0.04026 0.14601 0.01956 0.11699 0.03192 60 2PY -0.00893 -0.05799 0.23918 0.00122 0.12042 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S -2.54880 -0.13643 0.19765 -1.62328 -1.34447 63 3PX 0.20046 2.36608 -0.54139 1.44542 0.17214 64 3PY 0.09583 -0.67031 1.95516 -0.97989 1.42068 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S 0.00426 0.02490 0.04109 -0.00156 -0.07836 67 2S 0.00474 0.00595 -0.00995 -0.06547 0.08147 68 2PX -0.03162 0.11264 0.06826 0.13907 -0.19311 69 2PY -0.02001 0.01221 -0.07855 -0.07406 0.09352 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.13752 -0.71242 -1.17658 0.68325 1.11900 72 3PX 1.30817 0.93230 1.07675 0.04888 -0.23790 73 3PY 0.06372 0.09711 -1.06953 0.10726 1.08982 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S 0.06720 -0.09456 -0.05178 -0.13273 -0.12458 76 2S 0.05699 0.23906 0.66019 0.14789 0.42761 77 11 H 1S -0.00253 -0.13631 0.04701 -0.08477 0.07691 78 2S -0.04922 0.28562 -0.21995 0.00655 -0.53963 79 12 C 1S -0.00072 -0.00164 -0.02189 -0.01354 0.07752 80 2S 0.00443 0.03522 0.01629 -0.02959 -0.08239 81 2PX 0.07732 -0.06469 0.03449 0.03581 0.12101 82 2PY 0.15213 0.00272 0.17057 -0.02967 -0.02721 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S -0.23718 -0.50983 0.27610 0.45275 -1.92145 85 3PX 0.57482 -0.14873 -0.19630 0.14652 0.87112 86 3PY 0.88006 0.37469 0.49425 0.92318 -1.35962 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S -0.02365 0.04507 0.01447 0.02400 -0.08072 89 2S 0.02889 -0.00157 -0.05376 0.07670 -0.00350 90 2PX -0.08622 0.10808 0.02793 -0.09098 0.02380 91 2PY 0.00669 -0.07925 0.02971 0.23452 -0.16844 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.05128 -1.92088 0.28733 -1.61637 2.16333 94 3PX -0.98896 1.28939 -0.88312 0.49379 -1.11079 95 3PY 0.83080 -0.50585 0.29763 0.43374 -1.26643 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.06711 -0.09475 0.05156 0.13262 -0.12788 98 2S 0.05815 0.23947 -0.66014 -0.14810 0.43937 99 15 H 1S -0.00332 -0.13636 -0.04718 0.08456 0.07971 100 2S -0.05033 0.28540 0.22038 -0.00576 -0.56118 101 16 H 1S -0.07862 -0.09047 -0.04235 0.07918 -0.11773 102 2S 0.27183 -0.27912 0.41131 -0.23982 0.65306 103 17 C 1S -0.01144 -0.01793 0.01638 -0.12147 -0.00271 104 2S -0.01334 -0.02263 0.00367 0.03743 0.00581 105 2PX -0.08589 -0.14197 -0.16377 -0.04115 0.02915 106 2PY 0.06967 0.02773 0.14676 -0.16304 -0.05967 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.63223 0.61374 -0.26881 3.69032 -0.54737 109 3PX 0.39381 -0.05920 -1.29304 -2.08913 -0.18095 110 3PY -0.27049 -0.84162 1.62473 -1.67382 0.29243 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S -0.01178 -0.01797 -0.01639 0.12149 -0.00208 113 2S -0.01272 -0.02264 -0.00379 -0.03761 0.00134 114 2PX 0.08636 0.14236 -0.16317 -0.04098 -0.03354 115 2PY 0.06909 0.02822 -0.14664 0.16335 -0.05697 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.63295 0.61619 0.26966 -3.68932 -0.48166 118 3PX -0.39173 0.06403 -1.29122 -2.09146 0.24457 119 3PY -0.27024 -0.83906 -1.62731 1.67089 0.27706 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.02224 -0.10248 -0.05154 0.08824 -0.13018 122 2S -0.21351 0.48421 0.29106 -0.99596 0.07017 123 20 H 1S 0.02235 -0.10263 0.05122 -0.08832 -0.13115 124 2S -0.21415 0.48457 -0.29051 0.99584 0.05061 66 67 68 69 70 V V V V V Eigenvalues -- 0.75413 0.77351 0.80872 0.82507 0.85874 1 1 C 1S -0.06544 -0.03493 -0.00306 0.00000 -0.08089 2 2S 0.02216 0.21463 -0.05847 0.00000 -0.11501 3 2PX 0.10598 0.28878 -0.16593 0.00000 -0.13180 4 2PY -0.00800 0.09748 -0.29722 0.00000 -0.14295 5 2PZ 0.00000 0.00000 0.00000 0.32548 0.00000 6 3S 1.71087 -0.03706 -0.48094 0.00000 2.80287 7 3PX 2.00680 -0.31007 -1.02064 0.00000 1.50391 8 3PY 1.28441 -0.93401 -0.95328 0.00000 -1.64914 9 3PZ 0.00000 0.00000 0.00000 -0.24201 0.00000 10 2 C 1S 0.03547 0.04928 -0.05339 0.00000 0.04414 11 2S -0.01020 0.13525 0.07399 0.00000 -0.08562 12 2PX 0.25949 -0.15286 0.12202 0.00000 -0.00408 13 2PY -0.10981 0.01690 0.02179 0.00000 0.23145 14 2PZ 0.00000 0.00000 0.00000 0.28328 0.00000 15 3S -1.57679 -1.07296 -0.08138 0.00000 -2.52652 16 3PX 2.22378 -1.02584 -1.97640 0.00000 -0.56455 17 3PY 0.56990 0.20534 -0.81896 0.00000 3.08342 18 3PZ 0.00000 0.00000 0.00000 -0.14918 0.00000 19 3 C 1S -0.00361 -0.03101 0.08213 0.00000 0.00013 20 2S 0.00027 0.23066 -0.07487 0.00000 0.00015 21 2PX 0.07676 -0.00041 0.00010 0.00000 -0.18527 22 2PY 0.00066 0.08351 0.09984 0.00000 0.00002 23 2PZ 0.00000 0.00000 0.00000 0.41145 0.00000 24 3S 0.10479 0.46889 -1.70745 0.00000 -0.00914 25 3PX 0.77299 0.00020 -0.00368 0.00000 -4.37555 26 3PY -0.01106 2.43325 3.68948 0.00000 -0.00303 27 3PZ 0.00000 0.00000 0.00000 -0.25774 0.00000 28 4 C 1S 0.00391 -0.02763 -0.03555 0.00000 -0.00020 29 2S -0.00370 0.11609 -0.01633 0.00000 0.00043 30 2PX -0.03718 -0.00059 -0.00021 0.00000 0.31838 31 2PY -0.00081 0.32268 0.33036 0.00000 -0.00014 32 2PZ 0.00000 0.00000 0.00000 0.37232 0.00000 33 3S -0.08862 0.31880 1.58181 0.00000 0.00775 34 3PX -0.09204 -0.00209 -0.00346 0.00000 4.45682 35 3PY -0.01845 1.57413 3.55577 0.00000 0.00413 36 3PZ 0.00000 0.00000 0.00000 -0.21733 0.00000 37 5 C 1S -0.06801 -0.01018 0.00175 0.00000 -0.06619 38 2S 0.03259 0.04901 -0.02700 0.00000 -0.10246 39 2PX -0.15866 -0.29537 0.03082 0.00000 -0.08571 40 2PY 0.14153 0.11948 0.05247 0.00000 -0.04371 41 2PZ 0.00000 0.00000 0.00000 0.35172 0.00000 42 3S 2.21184 0.39836 -0.50507 0.00000 3.14687 43 3PX -1.57317 1.13307 1.93938 0.00000 1.62078 44 3PY 1.00883 -0.23264 -0.94426 0.00000 2.10940 45 3PZ 0.00000 0.00000 0.00000 -0.25034 0.00000 46 6 C 1S 0.06833 0.02209 0.01076 0.00000 0.08001 47 2S -0.03632 0.09208 -0.05846 0.00000 -0.06520 48 2PX -0.12696 0.16473 -0.02527 0.00000 0.01642 49 2PY 0.10496 -0.16739 -0.04969 0.00000 -0.18104 50 2PZ 0.00000 0.00000 0.00000 0.27541 0.00000 51 3S -1.52741 -0.20990 0.91377 0.00000 -2.25065 52 3PX -1.94603 -0.14281 1.16253 0.00000 -1.18185 53 3PY 1.28787 -0.48683 -1.52373 0.00000 -1.55018 54 3PZ 0.00000 0.00000 0.00000 -0.16158 0.00000 55 7 H 1S -0.15234 -0.16793 -0.03754 0.00000 -0.18821 56 2S 0.37884 0.29195 -0.11104 0.00000 0.81191 57 8 C 1S -0.03173 0.04915 -0.05340 0.00000 -0.04425 58 2S 0.00193 0.13488 0.07445 0.00000 0.08603 59 2PX 0.26105 0.15333 -0.12197 0.00000 -0.00337 60 2PY 0.11732 0.01761 0.02147 0.00000 -0.23120 61 2PZ 0.00000 0.00000 0.00000 0.28322 0.00000 62 3S 1.49809 -1.07027 -0.08224 0.00000 2.53312 63 3PX 2.23571 1.03256 1.97586 0.00000 -0.56280 64 3PY -0.48224 0.20507 -0.81687 0.00000 -3.08889 65 3PZ 0.00000 0.00000 0.00000 -0.14919 0.00000 66 9 C 1S 0.06345 -0.01010 0.00169 0.00000 0.06651 67 2S -0.02782 0.04833 -0.02684 0.00000 0.10282 68 2PX -0.17100 0.29476 -0.03101 0.00000 -0.08527 69 2PY -0.13674 0.11939 0.05262 0.00000 0.04347 70 2PZ 0.00000 0.00000 0.00000 0.35167 0.00000 71 3S -2.14779 0.39571 -0.50260 0.00000 -3.15353 72 3PX -1.58450 -1.13718 -1.93907 0.00000 1.62540 73 3PY -0.94649 -0.23519 -0.94625 0.00000 -2.11142 74 3PZ 0.00000 0.00000 0.00000 -0.25032 0.00000 75 10 H 1S -0.06647 -0.09022 -0.01117 0.00000 -0.07118 76 2S 0.24485 -0.07056 -0.39968 0.00000 0.81665 77 11 H 1S 0.05097 -0.05547 0.04308 0.00000 0.16994 78 2S -0.40113 -0.07322 0.06308 0.00000 -0.63481 79 12 C 1S -0.06388 0.02198 0.01081 0.00000 -0.08020 80 2S 0.03128 0.09147 -0.05812 0.00000 0.06575 81 2PX -0.11959 -0.16452 0.02523 0.00000 0.01556 82 2PY -0.10648 -0.16803 -0.04937 0.00000 0.18021 83 2PZ 0.00000 0.00000 0.00000 0.27529 0.00000 84 3S 1.41470 -0.20846 0.91112 0.00000 2.25779 85 3PX -1.89506 0.13932 -1.16009 0.00000 -1.18632 86 3PY -1.37048 -0.49119 -1.52690 0.00000 1.55410 87 3PZ 0.00000 0.00000 0.00000 -0.16149 0.00000 88 13 C 1S 0.06082 -0.03481 -0.00309 0.00000 0.08108 89 2S -0.02304 0.21395 -0.05799 0.00000 0.11527 90 2PX 0.10846 -0.28852 0.16624 0.00000 -0.13236 91 2PY -0.00228 0.09727 -0.29695 0.00000 0.14307 92 2PZ 0.00000 0.00000 0.00000 0.32537 0.00000 93 3S -1.58323 -0.03954 -0.47787 0.00000 -2.81012 94 3PX 1.94395 0.31668 1.02196 0.00000 1.50411 95 3PY -1.35464 -0.93867 -0.95238 0.00000 1.65602 96 3PZ 0.00000 0.00000 0.00000 -0.24188 0.00000 97 14 H 1S 0.05908 -0.09015 -0.01140 0.00000 0.07238 98 2S -0.21856 -0.07068 -0.39922 0.00000 -0.81839 99 15 H 1S -0.04610 -0.05557 0.04316 0.00000 -0.16990 100 2S 0.36865 -0.07279 0.06276 0.00000 0.63634 101 16 H 1S 0.14571 -0.16755 -0.03749 0.00000 0.18865 102 2S -0.34124 0.29113 -0.11098 0.00000 -0.81365 103 17 C 1S 0.00920 -0.00025 0.02330 0.00000 -0.01587 104 2S -0.07634 0.07611 -0.00605 0.00000 -0.01070 105 2PX 0.08039 0.06294 -0.32219 0.00000 0.02826 106 2PY 0.04063 0.04251 0.28561 0.00000 -0.04844 107 2PZ 0.00000 0.00000 0.00000 0.20546 0.00000 108 3S 1.13985 -0.01503 0.60169 0.00000 0.60456 109 3PX -1.03429 -0.15458 0.35134 0.00000 1.04497 110 3PY -0.33232 -0.25176 -0.61081 0.00000 -1.11367 111 3PZ 0.00000 0.00000 0.00000 -0.12929 0.00000 112 18 C 1S -0.00933 -0.00034 0.02321 0.00000 0.01591 113 2S 0.07626 0.07642 -0.00619 0.00000 0.01112 114 2PX 0.07887 -0.06264 0.32222 0.00000 0.02828 115 2PY -0.04395 0.04223 0.28622 0.00000 0.04845 116 2PZ 0.00000 0.00000 0.00000 0.20543 0.00000 117 3S -1.17060 -0.01687 0.60531 0.00000 -0.60395 118 3PX -1.02269 0.15344 -0.34776 0.00000 1.04334 119 3PY 0.34897 -0.25057 -0.61155 0.00000 1.11430 120 3PZ 0.00000 0.00000 0.00000 -0.12929 0.00000 121 19 H 1S -0.01927 0.16249 0.04818 0.00000 -0.00823 122 2S -0.33882 0.03803 0.09172 0.00000 -0.06970 123 20 H 1S 0.01112 0.16264 0.04837 0.00000 0.00893 124 2S 0.34203 0.03860 0.09115 0.00000 0.06954 71 72 73 74 75 V V V V V Eigenvalues -- 0.86270 0.87721 0.88666 0.90725 0.90934 1 1 C 1S 0.00000 0.00000 -0.03542 -0.01711 -0.00775 2 2S 0.00000 0.00000 -0.14259 -0.25967 0.18821 3 2PX 0.00000 0.00000 -0.07855 0.00857 0.10925 4 2PY 0.00000 0.00000 -0.12291 0.20264 -0.07110 5 2PZ -0.47498 0.09406 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.16464 0.31018 -0.02228 7 3PX 0.00000 0.00000 0.26994 0.02880 -0.25852 8 3PY 0.00000 0.00000 0.31044 -0.43174 -0.44592 9 3PZ 0.36935 -0.13161 0.00000 0.00000 0.00000 10 2 C 1S 0.00000 0.00000 0.00952 0.01362 0.05169 11 2S 0.00000 0.00000 -0.29133 -0.26363 0.13126 12 2PX 0.00000 0.00000 0.24156 -0.11581 -0.03132 13 2PY 0.00000 0.00000 -0.18240 0.32899 -0.26572 14 2PZ -0.27551 0.24667 0.00000 0.00000 0.00000 15 3S 0.00000 0.00000 0.01004 -0.17386 -1.19664 16 3PX 0.00000 0.00000 -0.04790 -0.20781 -1.21202 17 3PY 0.00000 0.00000 0.08271 -0.03898 0.86374 18 3PZ 0.19213 -0.10824 0.00000 0.00000 0.00000 19 3 C 1S 0.00000 0.00000 0.05000 -0.03151 0.00109 20 2S 0.00000 0.00000 -0.25474 -0.56818 0.01983 21 2PX 0.00000 0.00000 0.00042 -0.02050 -0.55083 22 2PY 0.00000 0.00000 0.16256 0.16245 -0.00410 23 2PZ 0.00002 0.02650 0.00000 0.00000 0.00000 24 3S 0.00000 0.00000 -0.24360 0.44647 -0.02072 25 3PX 0.00000 0.00000 -0.00023 -0.05603 -1.53956 26 3PY 0.00000 0.00000 -0.02923 0.65214 -0.00227 27 3PZ -0.00007 0.00488 0.00000 0.00000 0.00000 28 4 C 1S 0.00000 0.00000 -0.05945 -0.02911 0.00075 29 2S 0.00000 0.00000 -0.11038 -0.62808 0.02228 30 2PX 0.00000 0.00000 -0.00089 -0.00757 -0.21496 31 2PY 0.00000 0.00000 0.04560 -0.14876 0.00502 32 2PZ 0.00015 -0.24417 0.00000 0.00000 0.00000 33 3S 0.00000 0.00000 0.19909 0.89267 -0.01617 34 3PX 0.00000 0.00000 -0.00037 0.05918 1.59389 35 3PY 0.00000 0.00000 0.24667 0.54630 0.00049 36 3PZ -0.00013 0.11791 0.00000 0.00000 0.00000 37 5 C 1S 0.00000 0.00000 0.00778 0.00343 0.00161 38 2S 0.00000 0.00000 -0.11479 -0.40626 0.14894 39 2PX 0.00000 0.00000 -0.38160 -0.12522 0.13003 40 2PY 0.00000 0.00000 -0.02472 -0.14521 0.11108 41 2PZ -0.31249 -0.36837 0.00000 0.00000 0.00000 42 3S 0.00000 0.00000 0.41236 0.41837 0.40690 43 3PX 0.00000 0.00000 0.22721 0.16564 0.62266 44 3PY 0.00000 0.00000 0.01516 0.01444 0.10138 45 3PZ 0.24648 0.31676 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 0.03204 -0.00280 -0.01435 47 2S 0.00000 0.00000 -0.08654 -0.32467 0.19876 48 2PX 0.00000 0.00000 0.01214 -0.06341 0.18446 49 2PY 0.00000 0.00000 -0.23312 -0.11297 0.06065 50 2PZ -0.42298 -0.17964 0.00000 0.00000 0.00000 51 3S 0.00000 0.00000 0.03416 0.07395 -0.12913 52 3PX 0.00000 0.00000 -0.28349 -0.05610 -0.04915 53 3PY 0.00000 0.00000 0.43876 -0.09256 -0.61876 54 3PZ 0.29581 0.15416 0.00000 0.00000 0.00000 55 7 H 1S 0.00000 0.00000 -0.16039 -0.10180 -0.20925 56 2S 0.00000 0.00000 -0.00403 0.12479 0.13169 57 8 C 1S 0.00000 0.00000 0.00961 0.00978 -0.05234 58 2S 0.00000 0.00000 -0.29076 -0.27378 -0.11306 59 2PX 0.00000 0.00000 -0.24110 0.11236 -0.03719 60 2PY 0.00000 0.00000 -0.18283 0.34741 0.24062 61 2PZ 0.27543 0.24672 0.00000 0.00000 0.00000 62 3S 0.00000 0.00000 0.00923 -0.08533 1.20982 63 3PX 0.00000 0.00000 0.04624 0.12109 -1.19218 64 3PY 0.00000 0.00000 0.08464 -0.10146 -0.87157 65 3PZ -0.19197 -0.10832 0.00000 0.00000 0.00000 66 9 C 1S 0.00000 0.00000 0.00752 0.00346 -0.00134 67 2S 0.00000 0.00000 -0.11592 -0.41649 -0.11974 68 2PX 0.00000 0.00000 0.38042 0.13421 0.11809 69 2PY 0.00000 0.00000 -0.02406 -0.15295 -0.10049 70 2PZ 0.31271 -0.36808 0.00000 0.00000 0.00000 71 3S 0.00000 0.00000 0.41544 0.38414 -0.45047 72 3PX 0.00000 0.00000 -0.22578 -0.12041 0.61773 73 3PY 0.00000 0.00000 0.01632 0.00401 -0.11438 74 3PZ -0.24651 0.31661 0.00000 0.00000 0.00000 75 10 H 1S 0.00000 0.00000 0.02745 -0.05516 -0.16143 76 2S 0.00000 0.00000 -0.04817 -0.07305 0.18275 77 11 H 1S 0.00000 0.00000 0.10078 -0.07625 -0.22708 78 2S 0.00000 0.00000 -0.04643 -0.10378 0.04263 79 12 C 1S 0.00000 0.00000 0.03201 -0.00186 0.01398 80 2S 0.00000 0.00000 -0.08750 -0.33909 -0.17487 81 2PX 0.00000 0.00000 -0.01106 0.07659 0.17974 82 2PY 0.00000 0.00000 -0.23146 -0.11770 -0.05224 83 2PZ 0.42319 -0.17925 0.00000 0.00000 0.00000 84 3S 0.00000 0.00000 0.03238 0.08622 0.13730 85 3PX 0.00000 0.00000 0.28400 0.05065 -0.07260 86 3PY 0.00000 0.00000 0.43642 -0.04756 0.61154 87 3PZ -0.29605 0.15376 0.00000 0.00000 0.00000 88 13 C 1S 0.00000 0.00000 -0.03540 -0.01655 0.00943 89 2S 0.00000 0.00000 -0.14254 -0.27397 -0.16807 90 2PX 0.00000 0.00000 0.07846 -0.00064 0.10927 91 2PY 0.00000 0.00000 -0.12200 0.20724 0.05749 92 2PZ 0.47502 0.09430 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 0.16763 0.31131 -0.02107 94 3PX 0.00000 0.00000 -0.27170 -0.04546 -0.23641 95 3PY 0.00000 0.00000 0.30835 -0.39864 0.46111 96 3PZ -0.36939 -0.13168 0.00000 0.00000 0.00000 97 14 H 1S 0.00000 0.00000 0.02595 -0.04302 0.16780 98 2S 0.00000 0.00000 -0.04728 -0.08743 -0.18292 99 15 H 1S 0.00000 0.00000 0.09982 -0.06015 0.23173 100 2S 0.00000 0.00000 -0.04711 -0.10611 -0.03155 101 16 H 1S 0.00000 0.00000 -0.16030 -0.08707 0.21802 102 2S 0.00000 0.00000 -0.00329 0.11438 -0.14375 103 17 C 1S 0.00000 0.00000 -0.02937 0.02689 0.06783 104 2S 0.00000 0.00000 -0.37392 0.13477 -0.05483 105 2PX 0.00000 0.00000 0.14810 -0.08749 0.13560 106 2PY 0.00000 0.00000 -0.06222 0.09406 -0.03981 107 2PZ 0.13529 0.57757 0.00000 0.00000 0.00000 108 3S 0.00000 0.00000 0.46263 -0.25849 -1.40867 109 3PX 0.00000 0.00000 -0.04779 0.06774 1.28462 110 3PY 0.00000 0.00000 0.15766 -0.08239 0.37375 111 3PZ -0.11337 -0.46804 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.00000 -0.02941 0.02194 -0.07001 113 2S 0.00000 0.00000 -0.37427 0.13858 0.04204 114 2PX 0.00000 0.00000 -0.14767 0.09617 0.12638 115 2PY 0.00000 0.00000 -0.06194 0.09623 0.03218 116 2PZ -0.13566 0.57750 0.00000 0.00000 0.00000 117 3S 0.00000 0.00000 0.46533 -0.15580 1.43373 118 3PX 0.00000 0.00000 0.04835 0.02598 1.29031 119 3PY 0.00000 0.00000 0.15645 -0.10966 -0.37141 120 3PZ 0.11364 -0.46801 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 0.00000 -0.38544 0.24404 -0.24142 122 2S 0.00000 0.00000 0.00930 -0.03716 0.50225 123 20 H 1S 0.00000 0.00000 -0.38529 0.26027 0.21978 124 2S 0.00000 0.00000 0.00896 -0.07337 -0.49387 76 77 78 79 80 V V V V V Eigenvalues -- 0.91771 0.92422 0.93394 0.93822 0.94615 1 1 C 1S 0.03196 -0.03022 0.00000 0.00000 0.02240 2 2S 0.07443 0.25434 0.00000 0.00000 -0.05713 3 2PX 0.07012 0.16470 0.00000 0.00000 0.07474 4 2PY 0.16681 0.02539 0.00000 0.00000 0.12883 5 2PZ 0.00000 0.00000 0.36068 0.44932 0.00000 6 3S -1.68481 0.30109 0.00000 0.00000 -0.18803 7 3PX -1.78432 0.28126 0.00000 0.00000 -0.28408 8 3PY -1.54758 -0.13694 0.00000 0.00000 0.16745 9 3PZ 0.00000 0.00000 -0.48841 -0.38696 0.00000 10 2 C 1S 0.03150 0.02002 0.00000 0.00000 -0.00163 11 2S -0.06007 0.22417 0.00000 0.00000 0.06005 12 2PX -0.23937 0.02501 0.00000 0.00000 0.06304 13 2PY -0.01988 0.14437 0.00000 0.00000 -0.23178 14 2PZ 0.00000 0.00000 0.17049 0.02528 0.00000 15 3S -0.06245 -0.19319 0.00000 0.00000 0.06348 16 3PX -2.96422 0.49171 0.00000 0.00000 -0.09233 17 3PY -0.78813 0.57435 0.00000 0.00000 -0.04837 18 3PZ 0.00000 0.00000 0.00352 -0.02776 0.00000 19 3 C 1S -0.02074 -0.00027 0.00000 0.00000 0.04785 20 2S -0.05332 -0.00006 0.00000 0.00000 0.05532 21 2PX 0.00274 -0.18876 0.00000 0.00000 -0.00371 22 2PY 0.42028 0.00157 0.00000 0.00000 0.00875 23 2PZ 0.00000 0.00000 0.00004 0.05817 0.00000 24 3S -0.09096 0.00010 0.00000 0.00000 -0.31987 25 3PX 0.00626 -0.10150 0.00000 0.00000 -0.01283 26 3PY 4.27248 0.01720 0.00000 0.00000 0.12843 27 3PZ 0.00000 0.00000 0.00014 -0.03218 0.00000 28 4 C 1S -0.04653 -0.00011 0.00000 0.00000 0.00520 29 2S -0.05533 0.00054 0.00000 0.00000 -0.29173 30 2PX 0.00345 -0.41758 0.00000 0.00000 0.00063 31 2PY -0.00750 -0.00169 0.00000 0.00000 0.50193 32 2PZ 0.00000 0.00000 -0.00002 -0.13731 0.00000 33 3S 2.52589 0.00818 0.00000 0.00000 0.46989 34 3PX -0.00978 -0.15521 0.00000 0.00000 0.01310 35 3PY 3.56883 0.01571 0.00000 0.00000 -0.28257 36 3PZ 0.00000 0.00000 -0.00028 -0.07231 0.00000 37 5 C 1S 0.04277 0.05376 0.00000 0.00000 -0.04550 38 2S -0.06333 0.31277 0.00000 0.00000 -0.38522 39 2PX 0.26408 -0.23882 0.00000 0.00000 0.06615 40 2PY -0.04216 0.03681 0.00000 0.00000 -0.00661 41 2PZ 0.00000 0.00000 -0.34535 -0.47372 0.00000 42 3S -1.11891 -0.66796 0.00000 0.00000 0.39032 43 3PX 1.50280 0.27261 0.00000 0.00000 -0.10598 44 3PY -1.10977 -0.26846 0.00000 0.00000 -0.19207 45 3PZ 0.00000 0.00000 0.27328 0.59246 0.00000 46 6 C 1S -0.05045 0.01002 0.00000 0.00000 -0.02971 47 2S -0.04309 0.32926 0.00000 0.00000 -0.27071 48 2PX -0.00295 0.23381 0.00000 0.00000 -0.19061 49 2PY -0.05080 -0.28676 0.00000 0.00000 0.29598 50 2PZ 0.00000 0.00000 -0.39318 0.32233 0.00000 51 3S 1.11604 -0.18553 0.00000 0.00000 0.54010 52 3PX 1.63645 -0.03849 0.00000 0.00000 0.19940 53 3PY -1.23263 0.21026 0.00000 0.00000 -0.11120 54 3PZ 0.00000 0.00000 0.46445 -0.37685 0.00000 55 7 H 1S 0.12032 -0.03065 0.00000 0.00000 -0.03181 56 2S -0.21930 0.19599 0.00000 0.00000 -0.13538 57 8 C 1S 0.03212 -0.01979 0.00000 0.00000 -0.00263 58 2S -0.05868 -0.22393 0.00000 0.00000 0.05449 59 2PX 0.23888 0.02848 0.00000 0.00000 -0.06337 60 2PY -0.02158 -0.14309 0.00000 0.00000 -0.23583 61 2PZ 0.00000 0.00000 -0.17033 0.02551 0.00000 62 3S -0.07749 0.19177 0.00000 0.00000 0.08289 63 3PX 2.97933 0.51551 0.00000 0.00000 0.09997 64 3PY -0.77257 -0.57973 0.00000 0.00000 -0.07636 65 3PZ 0.00000 0.00000 -0.00380 -0.02759 0.00000 66 9 C 1S 0.04350 -0.05327 0.00000 0.00000 -0.04503 67 2S -0.05901 -0.31076 0.00000 0.00000 -0.38333 68 2PX -0.26316 -0.24152 0.00000 0.00000 -0.06504 69 2PY -0.04135 -0.03724 0.00000 0.00000 -0.00564 70 2PZ 0.00000 0.00000 0.34450 -0.47460 0.00000 71 3S -1.12261 0.65618 0.00000 0.00000 0.36769 72 3PX -1.51147 0.25889 0.00000 0.00000 0.11150 73 3PY -1.11582 0.26090 0.00000 0.00000 -0.20578 74 3PZ 0.00000 0.00000 -0.27218 0.59335 0.00000 75 10 H 1S 0.23431 0.31007 0.00000 0.00000 -0.43416 76 2S -0.51103 -0.14700 0.00000 0.00000 -0.05324 77 11 H 1S -0.06863 0.16196 0.00000 0.00000 -0.31887 78 2S 0.28521 0.05682 0.00000 0.00000 0.12554 79 12 C 1S -0.05058 -0.01028 0.00000 0.00000 -0.02968 80 2S -0.03872 -0.32744 0.00000 0.00000 -0.27011 81 2PX -0.00167 0.23302 0.00000 0.00000 0.19090 82 2PY -0.05446 0.28644 0.00000 0.00000 0.29479 83 2PZ 0.00000 0.00000 0.39354 0.32153 0.00000 84 3S 1.11599 0.19176 0.00000 0.00000 0.55693 85 3PX -1.63587 -0.05198 0.00000 0.00000 -0.20997 86 3PY -1.23780 -0.22203 0.00000 0.00000 -0.10173 87 3PZ 0.00000 0.00000 -0.46480 -0.37605 0.00000 88 13 C 1S 0.03157 0.03054 0.00000 0.00000 0.02289 89 2S 0.07688 -0.25238 0.00000 0.00000 -0.05997 90 2PX -0.07225 0.16478 0.00000 0.00000 -0.07115 91 2PY 0.16547 -0.02492 0.00000 0.00000 0.12278 92 2PZ 0.00000 0.00000 -0.35958 0.45001 0.00000 93 3S -1.68422 -0.31427 0.00000 0.00000 -0.21086 94 3PX 1.79027 0.29421 0.00000 0.00000 0.29692 95 3PY -1.54978 0.12393 0.00000 0.00000 0.18306 96 3PZ 0.00000 0.00000 0.48736 -0.38793 0.00000 97 14 H 1S 0.23599 -0.30592 0.00000 0.00000 -0.43211 98 2S -0.51160 0.14321 0.00000 0.00000 -0.05863 99 15 H 1S -0.06980 -0.16054 0.00000 0.00000 -0.31710 100 2S 0.28693 -0.05509 0.00000 0.00000 0.12975 101 16 H 1S 0.11667 0.03294 0.00000 0.00000 -0.03109 102 2S -0.21749 -0.19725 0.00000 0.00000 -0.14382 103 17 C 1S -0.03515 -0.05295 0.00000 0.00000 -0.01780 104 2S -0.19642 -0.07880 0.00000 0.00000 -0.16085 105 2PX 0.22644 -0.17562 0.00000 0.00000 0.10548 106 2PY -0.07889 0.12475 0.00000 0.00000 -0.00722 107 2PZ 0.00000 0.00000 -0.45593 -0.30982 0.00000 108 3S 0.76655 1.32387 0.00000 0.00000 0.23805 109 3PX -0.40688 -0.48290 0.00000 0.00000 -0.09134 110 3PY -0.55222 -0.67668 0.00000 0.00000 -0.07821 111 3PZ 0.00000 0.00000 0.58063 0.28201 0.00000 112 18 C 1S -0.03462 0.05282 0.00000 0.00000 -0.01656 113 2S -0.19691 0.07878 0.00000 0.00000 -0.15749 114 2PX -0.22743 -0.17638 0.00000 0.00000 -0.11126 115 2PY -0.07955 -0.12552 0.00000 0.00000 -0.01231 116 2PZ 0.00000 0.00000 0.45498 -0.31076 0.00000 117 3S 0.75547 -1.31975 0.00000 0.00000 0.20470 118 3PX 0.39515 -0.48120 0.00000 0.00000 0.08721 119 3PY -0.55019 0.67199 0.00000 0.00000 -0.05770 120 3PZ 0.00000 0.00000 -0.57974 0.28328 0.00000 121 19 H 1S -0.26888 0.18986 0.00000 0.00000 -0.09018 122 2S 0.41776 -0.35281 0.00000 0.00000 0.03666 123 20 H 1S -0.27083 -0.19099 0.00000 0.00000 -0.09517 124 2S 0.42173 0.35595 0.00000 0.00000 0.04405 81 82 83 84 85 V V V V V Eigenvalues -- 0.94842 0.95982 0.97728 0.98278 1.00900 1 1 C 1S 0.00565 0.04261 0.00000 -0.04191 0.00000 2 2S -0.16346 0.40882 0.00000 -0.37395 0.00000 3 2PX -0.18649 -0.12384 0.00000 0.04739 0.00000 4 2PY -0.32645 -0.29236 0.00000 0.17466 0.00000 5 2PZ 0.00000 0.00000 -0.07230 0.00000 -0.54412 6 3S -0.93627 -0.46672 0.00000 0.70793 0.00000 7 3PX -0.58831 0.13179 0.00000 0.09138 0.00000 8 3PY 0.64347 -0.00103 0.00000 0.03750 0.00000 9 3PZ 0.00000 0.00000 0.09679 0.00000 0.82518 10 2 C 1S -0.04646 -0.00872 0.00000 -0.00544 0.00000 11 2S -0.32065 0.23738 0.00000 -0.16315 0.00000 12 2PX 0.07965 -0.24747 0.00000 0.27475 0.00000 13 2PY -0.17128 -0.06265 0.00000 -0.04017 0.00000 14 2PZ 0.00000 0.00000 0.34071 0.00000 0.09930 15 3S 0.84164 -0.58776 0.00000 0.18039 0.00000 16 3PX -0.43613 -0.30405 0.00000 0.29730 0.00000 17 3PY -1.17766 0.11545 0.00000 0.17046 0.00000 18 3PZ 0.00000 0.00000 -0.43433 0.00000 -0.18810 19 3 C 1S 0.00018 0.00023 0.00000 0.02427 0.00000 20 2S 0.00060 0.00119 0.00000 0.13572 0.00000 21 2PX 0.38198 -0.09472 0.00000 -0.00018 0.00000 22 2PY 0.00092 -0.00159 0.00000 -0.32951 0.00000 23 2PZ 0.00000 0.00000 0.48628 0.00000 0.47638 24 3S 0.00107 -0.00262 0.00000 -0.15882 0.00000 25 3PX 0.96124 -0.62045 0.00000 0.00052 0.00000 26 3PY 0.00982 -0.00737 0.00000 -0.40131 0.00000 27 3PZ 0.00000 0.00000 -0.29627 0.00000 -0.47633 28 4 C 1S 0.00010 0.00019 0.00000 0.04360 0.00000 29 2S -0.00257 0.00158 0.00000 0.41131 0.00000 30 2PX -0.23849 0.09482 0.00000 -0.00054 0.00000 31 2PY 0.00350 0.00094 0.00000 0.03279 0.00000 32 2PZ 0.00000 0.00000 0.37121 0.00000 -0.05950 33 3S 0.00657 -0.00370 0.00000 -0.57560 0.00000 34 3PX -1.13550 0.61670 0.00000 -0.00092 0.00000 35 3PY 0.00290 -0.00599 0.00000 -0.46498 0.00000 36 3PZ 0.00000 0.00000 -0.47029 0.00000 -0.01318 37 5 C 1S 0.04494 -0.03511 0.00000 0.02213 0.00000 38 2S 0.19225 0.18015 0.00000 0.13987 0.00000 39 2PX -0.13649 -0.14855 0.00000 0.40703 0.00000 40 2PY 0.05215 0.11716 0.00000 -0.02433 0.00000 41 2PZ 0.00000 0.00000 -0.16337 0.00000 -0.20918 42 3S -1.26534 0.37111 0.00000 -0.25627 0.00000 43 3PX -0.07911 0.19060 0.00000 -0.31325 0.00000 44 3PY -0.71949 0.32855 0.00000 0.03434 0.00000 45 3PZ 0.00000 0.00000 0.21160 0.00000 0.41628 46 6 C 1S 0.00859 0.04493 0.00000 -0.03937 0.00000 47 2S 0.09223 0.35812 0.00000 -0.21786 0.00000 48 2PX 0.06919 -0.13167 0.00000 0.17769 0.00000 49 2PY -0.24909 0.35874 0.00000 -0.32855 0.00000 50 2PZ 0.00000 0.00000 -0.44929 0.00000 0.44941 51 3S 0.74696 -0.70534 0.00000 0.32184 0.00000 52 3PX 0.48632 0.00608 0.00000 -0.18640 0.00000 53 3PY 0.52487 -0.36938 0.00000 0.23944 0.00000 54 3PZ 0.00000 0.00000 0.43877 0.00000 -0.76605 55 7 H 1S -0.04955 0.36423 0.00000 -0.35168 0.00000 56 2S -0.36096 0.01256 0.00000 0.04428 0.00000 57 8 C 1S 0.04663 0.00855 0.00000 -0.00566 0.00000 58 2S 0.32176 -0.23741 0.00000 -0.16269 0.00000 59 2PX 0.07975 -0.25059 0.00000 -0.27340 0.00000 60 2PY 0.16882 0.06097 0.00000 -0.04111 0.00000 61 2PZ 0.00000 0.00000 0.34097 0.00000 0.09939 62 3S -0.84257 0.59065 0.00000 0.17910 0.00000 63 3PX -0.42368 -0.31272 0.00000 -0.29721 0.00000 64 3PY 1.17439 -0.11358 0.00000 0.16800 0.00000 65 3PZ 0.00000 0.00000 -0.43468 0.00000 -0.18849 66 9 C 1S -0.04552 0.03507 0.00000 0.02185 0.00000 67 2S -0.19875 -0.17937 0.00000 0.14076 0.00000 68 2PX -0.14034 -0.15088 0.00000 -0.40619 0.00000 69 2PY -0.05295 -0.11732 0.00000 -0.02435 0.00000 70 2PZ 0.00000 0.00000 -0.16310 0.00000 -0.20916 71 3S 1.26766 -0.37112 0.00000 -0.25331 0.00000 72 3PX -0.08280 0.19765 0.00000 0.31376 0.00000 73 3PY 0.71346 -0.32659 0.00000 0.03719 0.00000 74 3PZ 0.00000 0.00000 0.21121 0.00000 0.41628 75 10 H 1S 0.22841 -0.01450 0.00000 0.08705 0.00000 76 2S -0.30343 0.14560 0.00000 0.04312 0.00000 77 11 H 1S 0.14155 0.33826 0.00000 -0.29178 0.00000 78 2S 0.20789 -0.08358 0.00000 0.01910 0.00000 79 12 C 1S -0.00943 -0.04515 0.00000 -0.03905 0.00000 80 2S -0.09742 -0.35962 0.00000 -0.21633 0.00000 81 2PX 0.07191 -0.13195 0.00000 -0.17609 0.00000 82 2PY 0.25370 -0.35991 0.00000 -0.32644 0.00000 83 2PZ 0.00000 0.00000 -0.44969 0.00000 0.44944 84 3S -0.73495 0.70638 0.00000 0.31769 0.00000 85 3PX 0.47780 0.00924 0.00000 0.18623 0.00000 86 3PY -0.53177 0.37380 0.00000 0.23881 0.00000 87 3PZ 0.00000 0.00000 0.43927 0.00000 -0.76611 88 13 C 1S -0.00517 -0.04287 0.00000 -0.04163 0.00000 89 2S 0.16235 -0.41120 0.00000 -0.37242 0.00000 90 2PX -0.18904 -0.12443 0.00000 -0.04622 0.00000 91 2PY 0.33012 0.29248 0.00000 0.17218 0.00000 92 2PZ 0.00000 0.00000 -0.07247 0.00000 -0.54404 93 3S 0.92773 0.47361 0.00000 0.70489 0.00000 94 3PX -0.57569 0.12790 0.00000 -0.09274 0.00000 95 3PY -0.65017 0.00637 0.00000 0.03919 0.00000 96 3PZ 0.00000 0.00000 0.09702 0.00000 0.82527 97 14 H 1S -0.23439 0.01359 0.00000 0.08678 0.00000 98 2S 0.30124 -0.14436 0.00000 0.04405 0.00000 99 15 H 1S -0.14785 -0.34029 0.00000 -0.28928 0.00000 100 2S -0.20499 0.08369 0.00000 0.01849 0.00000 101 16 H 1S 0.04941 -0.36627 0.00000 -0.34912 0.00000 102 2S 0.35860 -0.01263 0.00000 0.04367 0.00000 103 17 C 1S 0.05874 0.01304 0.00000 0.00465 0.00000 104 2S 0.17854 0.00810 0.00000 -0.07563 0.00000 105 2PX 0.30985 -0.03453 0.00000 -0.02647 0.00000 106 2PY -0.26965 -0.02969 0.00000 0.07560 0.00000 107 2PZ 0.00000 0.00000 -0.30614 0.00000 0.03637 108 3S -1.57610 -0.55851 0.00000 -0.05670 0.00000 109 3PX 0.22802 0.47608 0.00000 0.03373 0.00000 110 3PY 0.91468 0.28858 0.00000 0.05416 0.00000 111 3PZ 0.00000 0.00000 0.37564 0.00000 0.02064 112 18 C 1S -0.05904 -0.01300 0.00000 0.00482 0.00000 113 2S -0.18016 -0.00871 0.00000 -0.07502 0.00000 114 2PX 0.30732 -0.03397 0.00000 0.02573 0.00000 115 2PY 0.26965 0.03012 0.00000 0.07469 0.00000 116 2PZ 0.00000 0.00000 -0.30674 0.00000 0.03715 117 3S 1.57990 0.55774 0.00000 -0.06180 0.00000 118 3PX 0.23249 0.47489 0.00000 -0.03540 0.00000 119 3PY -0.91796 -0.28629 0.00000 0.05749 0.00000 120 3PZ 0.00000 0.00000 0.37631 0.00000 0.01939 121 19 H 1S -0.25444 -0.03847 0.00000 0.03211 0.00000 122 2S 0.33572 0.23719 0.00000 -0.08374 0.00000 123 20 H 1S 0.25335 0.03827 0.00000 0.03132 0.00000 124 2S -0.33334 -0.23852 0.00000 -0.08206 0.00000 86 87 88 89 90 V V V V V Eigenvalues -- 1.02194 1.03615 1.05098 1.07825 1.12497 1 1 C 1S 0.00000 -0.02079 0.00000 0.00000 0.00000 2 2S 0.00000 -0.01027 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.00364 0.00000 0.00000 0.00000 4 2PY 0.00000 0.13665 0.00000 0.00000 0.00000 5 2PZ 0.36349 0.00000 0.18202 -0.05967 -0.34843 6 3S 0.00000 0.20845 0.00000 0.00000 0.00000 7 3PX 0.00000 0.25882 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.34169 0.00000 0.00000 0.00000 9 3PZ -0.37986 0.00000 -0.24894 0.25801 0.84220 10 2 C 1S 0.00000 0.02367 0.00000 0.00000 0.00000 11 2S 0.00000 0.52940 0.00000 0.00000 0.00000 12 2PX 0.00000 0.34289 0.00000 0.00000 0.00000 13 2PY 0.00000 0.08401 0.00000 0.00000 0.00000 14 2PZ -0.13898 0.00000 0.30325 0.52249 0.66325 15 3S 0.00000 -0.38140 0.00000 0.00000 0.00000 16 3PX 0.00000 -0.28467 0.00000 0.00000 0.00000 17 3PY 0.00000 0.34557 0.00000 0.00000 0.00000 18 3PZ 0.12683 0.00000 -0.48106 -0.87322 -1.17172 19 3 C 1S 0.00000 0.01715 0.00000 0.00000 0.00000 20 2S 0.00000 0.52748 0.00000 0.00000 0.00000 21 2PX 0.00000 -0.00060 0.00000 0.00000 0.00000 22 2PY 0.00000 0.46080 0.00000 0.00000 0.00000 23 2PZ -0.00006 0.00000 0.00014 -0.21940 0.00015 24 3S 0.00000 -0.03752 0.00000 0.00000 0.00000 25 3PX 0.00000 -0.00136 0.00000 0.00000 0.00000 26 3PY 0.00000 -0.34205 0.00000 0.00000 0.00000 27 3PZ -0.00006 0.00000 -0.00014 0.41529 -0.00027 28 4 C 1S 0.00000 -0.02128 0.00000 0.00000 0.00000 29 2S 0.00000 -0.05804 0.00000 0.00000 0.00000 30 2PX 0.00000 -0.00028 0.00000 0.00000 0.00000 31 2PY 0.00000 0.04227 0.00000 0.00000 0.00000 32 2PZ -0.00020 0.00000 -0.00035 -0.73600 0.00017 33 3S 0.00000 -0.20421 0.00000 0.00000 0.00000 34 3PX 0.00000 0.00249 0.00000 0.00000 0.00000 35 3PY 0.00000 0.15148 0.00000 0.00000 0.00000 36 3PZ 0.00021 0.00000 0.00051 1.06998 -0.00028 37 5 C 1S 0.00000 0.00339 0.00000 0.00000 0.00000 38 2S 0.00000 -0.16156 0.00000 0.00000 0.00000 39 2PX 0.00000 -0.03969 0.00000 0.00000 0.00000 40 2PY 0.00000 -0.06570 0.00000 0.00000 0.00000 41 2PZ -0.50553 0.00000 0.29917 0.24655 -0.29082 42 3S 0.00000 0.21810 0.00000 0.00000 0.00000 43 3PX 0.00000 0.14059 0.00000 0.00000 0.00000 44 3PY 0.00000 0.06449 0.00000 0.00000 0.00000 45 3PZ 0.63423 0.00000 -0.50214 -0.55532 0.49082 46 6 C 1S 0.00000 -0.00352 0.00000 0.00000 0.00000 47 2S 0.00000 -0.13635 0.00000 0.00000 0.00000 48 2PX 0.00000 -0.02117 0.00000 0.00000 0.00000 49 2PY 0.00000 -0.07563 0.00000 0.00000 0.00000 50 2PZ 0.20103 0.00000 -0.48289 0.02278 0.18105 51 3S 0.00000 -0.05101 0.00000 0.00000 0.00000 52 3PX 0.00000 -0.03453 0.00000 0.00000 0.00000 53 3PY 0.00000 -0.08497 0.00000 0.00000 0.00000 54 3PZ -0.28372 0.00000 0.73384 0.04165 -0.51992 55 7 H 1S 0.00000 -0.07538 0.00000 0.00000 0.00000 56 2S 0.00000 0.20571 0.00000 0.00000 0.00000 57 8 C 1S 0.00000 0.02363 0.00000 0.00000 0.00000 58 2S 0.00000 0.52932 0.00000 0.00000 0.00000 59 2PX 0.00000 -0.34303 0.00000 0.00000 0.00000 60 2PY 0.00000 0.08379 0.00000 0.00000 0.00000 61 2PZ 0.13856 0.00000 -0.30276 0.52256 -0.66344 62 3S 0.00000 -0.37929 0.00000 0.00000 0.00000 63 3PX 0.00000 0.28643 0.00000 0.00000 0.00000 64 3PY 0.00000 0.34346 0.00000 0.00000 0.00000 65 3PZ -0.12631 0.00000 0.48028 -0.87333 1.17203 66 9 C 1S 0.00000 0.00342 0.00000 0.00000 0.00000 67 2S 0.00000 -0.16162 0.00000 0.00000 0.00000 68 2PX 0.00000 0.03993 0.00000 0.00000 0.00000 69 2PY 0.00000 -0.06558 0.00000 0.00000 0.00000 70 2PZ 0.50543 0.00000 -0.29890 0.24708 0.29070 71 3S 0.00000 0.21466 0.00000 0.00000 0.00000 72 3PX 0.00000 -0.13973 0.00000 0.00000 0.00000 73 3PY 0.00000 0.06257 0.00000 0.00000 0.00000 74 3PZ -0.63404 0.00000 0.50166 -0.55618 -0.49047 75 10 H 1S 0.00000 0.02733 0.00000 0.00000 0.00000 76 2S 0.00000 -0.03664 0.00000 0.00000 0.00000 77 11 H 1S 0.00000 -0.02849 0.00000 0.00000 0.00000 78 2S 0.00000 -0.02953 0.00000 0.00000 0.00000 79 12 C 1S 0.00000 -0.00349 0.00000 0.00000 0.00000 80 2S 0.00000 -0.13656 0.00000 0.00000 0.00000 81 2PX 0.00000 0.02163 0.00000 0.00000 0.00000 82 2PY 0.00000 -0.07566 0.00000 0.00000 0.00000 83 2PZ -0.20030 0.00000 0.48310 0.02224 -0.18102 84 3S 0.00000 -0.05052 0.00000 0.00000 0.00000 85 3PX 0.00000 0.03299 0.00000 0.00000 0.00000 86 3PY 0.00000 -0.08474 0.00000 0.00000 0.00000 87 3PZ 0.28281 0.00000 -0.73417 0.04255 0.51985 88 13 C 1S 0.00000 -0.02077 0.00000 0.00000 0.00000 89 2S 0.00000 -0.01045 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00369 0.00000 0.00000 0.00000 91 2PY 0.00000 0.13635 0.00000 0.00000 0.00000 92 2PZ -0.36365 0.00000 -0.18254 -0.05933 0.34833 93 3S 0.00000 0.20592 0.00000 0.00000 0.00000 94 3PX 0.00000 -0.25684 0.00000 0.00000 0.00000 95 3PY 0.00000 -0.34264 0.00000 0.00000 0.00000 96 3PZ 0.38013 0.00000 0.24983 0.25741 -0.84214 97 14 H 1S 0.00000 0.02778 0.00000 0.00000 0.00000 98 2S 0.00000 -0.03752 0.00000 0.00000 0.00000 99 15 H 1S 0.00000 -0.02785 0.00000 0.00000 0.00000 100 2S 0.00000 -0.02930 0.00000 0.00000 0.00000 101 16 H 1S 0.00000 -0.07494 0.00000 0.00000 0.00000 102 2S 0.00000 0.20533 0.00000 0.00000 0.00000 103 17 C 1S 0.00000 0.00684 0.00000 0.00000 0.00000 104 2S 0.00000 0.62764 0.00000 0.00000 0.00000 105 2PX 0.00000 -0.09353 0.00000 0.00000 0.00000 106 2PY 0.00000 -0.28223 0.00000 0.00000 0.00000 107 2PZ 0.46878 0.00000 0.47416 -0.19766 0.07078 108 3S 0.00000 -0.57818 0.00000 0.00000 0.00000 109 3PX 0.00000 0.06255 0.00000 0.00000 0.00000 110 3PY 0.00000 0.36237 0.00000 0.00000 0.00000 111 3PZ -0.63263 0.00000 -0.82452 0.35898 -0.44940 112 18 C 1S 0.00000 0.00687 0.00000 0.00000 0.00000 113 2S 0.00000 0.62790 0.00000 0.00000 0.00000 114 2PX 0.00000 0.09386 0.00000 0.00000 0.00000 115 2PY 0.00000 -0.28259 0.00000 0.00000 0.00000 116 2PZ -0.46852 0.00000 -0.47436 -0.19737 -0.07076 117 3S 0.00000 -0.58106 0.00000 0.00000 0.00000 118 3PX 0.00000 -0.06408 0.00000 0.00000 0.00000 119 3PY 0.00000 0.36438 0.00000 0.00000 0.00000 120 3PZ 0.63228 0.00000 0.82488 0.35852 0.44935 121 19 H 1S 0.00000 -0.08403 0.00000 0.00000 0.00000 122 2S 0.00000 0.03016 0.00000 0.00000 0.00000 123 20 H 1S 0.00000 -0.08422 0.00000 0.00000 0.00000 124 2S 0.00000 0.03109 0.00000 0.00000 0.00000 91 92 93 94 95 V V V V V Eigenvalues -- 1.17341 1.18458 1.19088 1.20008 1.20080 1 1 C 1S -0.00262 -0.01160 0.01210 0.00576 0.00000 2 2S 0.09438 0.07942 -0.17581 -0.08399 0.00000 3 2PX -0.15441 -0.53210 0.56346 0.28710 0.00000 4 2PY 0.25684 0.38923 -0.31543 -0.06667 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.13986 6 3S 0.31391 0.88006 -0.29235 0.23086 0.00000 7 3PX 0.62589 1.70876 -1.28535 -0.39858 0.00000 8 3PY -1.06501 -1.21894 1.08262 0.19596 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.58669 10 2 C 1S 0.00330 -0.01439 0.00842 0.00076 0.00000 11 2S 0.09839 -0.00962 -0.00010 0.05584 0.00000 12 2PX 0.07976 -0.00260 0.06850 0.10322 0.00000 13 2PY 0.01976 -0.21091 0.21268 0.17609 0.00000 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.32823 15 3S -0.78085 -0.95967 0.48841 -0.70818 0.00000 16 3PX -0.63899 0.08867 0.14237 -0.28423 0.00000 17 3PY 0.25820 1.25254 -0.84058 -0.89310 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.00000 -1.11838 19 3 C 1S 0.01318 -0.00007 -0.00102 -0.00002 0.00000 20 2S 0.01100 -0.00064 0.13547 0.00059 0.00000 21 2PX 0.00036 0.17684 0.00047 0.02557 0.00000 22 2PY 0.01200 -0.00025 0.06557 0.00007 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 -0.79145 24 3S 1.82750 -0.00369 -0.28908 -0.00054 0.00000 25 3PX -0.00351 -0.95631 -0.00224 -0.14214 0.00000 26 3PY -0.11205 0.00421 -0.66121 -0.00127 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 2.03922 28 4 C 1S -0.00087 0.00000 0.00444 0.00006 0.00000 29 2S 0.13828 -0.00058 0.06827 0.00065 0.00000 30 2PX -0.00061 -0.14838 0.00030 -0.39529 0.00000 31 2PY 0.16502 -0.00113 0.10473 -0.00017 0.00000 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.63537 33 3S -1.33263 0.00438 -0.01972 -0.00033 0.00000 34 3PX 0.00501 0.89442 -0.00123 2.09257 0.00000 35 3PY -1.17217 0.00943 -1.10933 -0.00031 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 -1.73774 37 5 C 1S -0.01119 0.00879 -0.00826 -0.01620 0.00000 38 2S 0.17621 0.02665 0.23916 -0.00323 0.00000 39 2PX 0.00809 0.04727 0.04657 -0.14642 0.00000 40 2PY -0.59064 -0.10750 -0.36158 -0.61537 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.00000 -0.15051 42 3S 0.10404 0.94651 -0.70604 1.24630 0.00000 43 3PX -0.18811 -0.05984 -0.54938 0.53519 0.00000 44 3PY 1.80382 0.83657 0.65041 1.89982 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.73877 46 6 C 1S 0.01107 0.00790 -0.00542 0.00329 0.00000 47 2S -0.00913 -0.01991 0.00143 -0.10445 0.00000 48 2PX 0.40713 0.40501 -0.16777 0.26952 0.00000 49 2PY 0.19584 0.27605 -0.25904 0.12127 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.15621 51 3S -1.21120 -1.06821 0.17331 -0.28602 0.00000 52 3PX -1.33229 -1.43039 0.45946 -0.95738 0.00000 53 3PY -0.80505 -0.86721 0.88880 -0.34387 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.53595 55 7 H 1S 0.02992 -0.21772 0.36589 0.23492 0.00000 56 2S 0.50393 1.20233 -1.22163 -0.51713 0.00000 57 8 C 1S 0.00335 0.01434 0.00852 -0.00069 0.00000 58 2S 0.09866 0.00890 -0.00003 -0.05589 0.00000 59 2PX -0.07989 -0.00209 -0.06933 0.10315 0.00000 60 2PY 0.02080 0.20949 0.21496 -0.17484 0.00000 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.32822 62 3S -0.77578 0.95979 0.49265 0.71004 0.00000 63 3PX 0.63956 0.09077 -0.13779 -0.28565 0.00000 64 3PY 0.25030 -1.24793 -0.85430 0.88946 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 -1.11852 66 9 C 1S -0.01122 -0.00868 -0.00842 0.01613 0.00000 67 2S 0.17581 -0.02901 0.23902 0.00468 0.00000 68 2PX -0.00712 0.04754 -0.04473 -0.14762 0.00000 69 2PY -0.58984 0.11349 -0.36377 0.61350 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00000 -0.15058 71 3S 0.09777 -0.94261 -0.70741 -1.25072 0.00000 72 3PX 0.18694 -0.06541 0.54464 0.53919 0.00000 73 3PY 1.79835 -0.85137 0.65434 -1.89651 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.73902 75 10 H 1S -0.16736 0.10602 -0.20140 -0.35413 0.00000 76 2S 1.07439 0.18813 0.66257 1.23092 0.00000 77 11 H 1S 0.25396 0.18661 -0.06177 0.08585 0.00000 78 2S -0.88655 -0.90162 0.45293 -0.57013 0.00000 79 12 C 1S 0.01102 -0.00787 -0.00540 -0.00334 0.00000 80 2S -0.00912 0.02018 0.00150 0.10399 0.00000 81 2PX -0.40524 0.40633 0.17000 0.27076 0.00000 82 2PY 0.19398 -0.27454 -0.26023 -0.12206 0.00000 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.15621 84 3S -1.20491 1.07311 0.17956 0.28733 0.00000 85 3PX 1.32588 -1.43614 -0.46718 -0.96111 0.00000 86 3PY -0.79761 0.86104 0.89221 0.34575 0.00000 87 3PZ 0.00000 0.00000 0.00000 0.00000 -0.53601 88 13 C 1S -0.00250 0.01148 0.01220 -0.00575 0.00000 89 2S 0.09423 -0.07866 -0.17668 0.08264 0.00000 90 2PX 0.15114 -0.52833 -0.56824 0.28415 0.00000 91 2PY 0.25499 -0.38893 -0.31975 0.06583 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 -0.13991 93 3S 0.30759 -0.87972 -0.29847 -0.23106 0.00000 94 3PX -0.61451 1.70192 1.29902 -0.39194 0.00000 95 3PY -1.05857 1.21725 1.09400 -0.19245 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.58677 97 14 H 1S -0.16767 -0.10348 -0.20392 0.35311 0.00000 98 2S 1.07247 -0.19886 0.66719 -1.22789 0.00000 99 15 H 1S 0.25298 -0.18723 -0.06257 -0.08622 0.00000 100 2S -0.88183 0.90273 0.45689 0.57262 0.00000 101 16 H 1S 0.03129 0.21472 0.36856 -0.23324 0.00000 102 2S 0.49707 -1.19586 -1.23308 0.51142 0.00000 103 17 C 1S -0.01403 -0.00107 -0.00226 0.00613 0.00000 104 2S 0.01729 -0.09046 -0.13734 0.01918 0.00000 105 2PX 0.09516 -0.26879 -0.07037 0.01305 0.00000 106 2PY 0.30771 -0.11332 0.03760 -0.31146 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00407 108 3S -0.14427 0.44204 0.59116 -0.53670 0.00000 109 3PX -0.27923 0.62262 0.24642 -0.13496 0.00000 110 3PY -0.61170 0.07041 -0.14875 1.22640 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.18319 112 18 C 1S -0.01401 0.00116 -0.00221 -0.00614 0.00000 113 2S 0.01767 0.09137 -0.13637 -0.01978 0.00000 114 2PX -0.09664 -0.26885 0.06846 0.01298 0.00000 115 2PY 0.30772 0.11118 0.03690 0.31183 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00421 117 3S -0.14771 -0.44513 0.58393 0.53902 0.00000 118 3PX 0.28286 0.62306 -0.24215 -0.13451 0.00000 119 3PY -0.60949 -0.06588 -0.14310 -1.22734 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.18347 121 19 H 1S -0.17964 -0.08669 -0.09785 -0.07525 0.00000 122 2S 0.56564 0.38198 -0.01001 0.45505 0.00000 123 20 H 1S -0.17928 0.08821 -0.09773 0.07480 0.00000 124 2S 0.56466 -0.38458 -0.01011 -0.45493 0.00000 96 97 98 99 100 V V V V V Eigenvalues -- 1.20755 1.21481 1.25311 1.25375 1.29757 1 1 C 1S -0.00761 0.00266 0.00248 0.00170 0.00077 2 2S 0.08557 -0.23262 0.29815 0.08613 -0.69749 3 2PX 0.15355 -0.13354 -0.32934 -0.23902 0.14382 4 2PY 0.00682 -0.12132 0.03634 -0.04898 -0.33888 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -1.11561 1.38497 -0.52911 -0.03273 0.64154 7 3PX -0.71314 0.61514 0.46319 0.37533 -0.54194 8 3PY 0.16737 0.19051 -0.19145 -0.06344 0.55148 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.00560 -0.00601 0.00216 -0.00829 -0.01054 11 2S 0.13934 -0.13692 0.00747 -0.05976 -0.35530 12 2PX 0.21116 -0.27969 -0.09903 0.02254 0.02461 13 2PY 0.20522 -0.25375 -0.12083 -0.19446 -0.15929 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S -0.45454 0.40290 -0.11926 -0.26553 0.53241 16 3PX -1.06920 1.35356 -0.10526 -0.28262 -0.62625 17 3PY -1.25605 0.87079 0.65952 1.06508 0.40051 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S 0.00000 -0.00210 0.00122 -0.00002 0.00000 20 2S -0.00015 -0.09154 -0.24700 -0.00307 -0.00008 21 2PX -0.12547 0.00003 -0.00261 0.21133 0.05140 22 2PY 0.00040 0.21319 0.09154 0.00119 0.00039 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.00016 -0.51762 1.39170 0.01638 -0.00069 25 3PX 0.64884 -0.00004 0.01622 -1.27398 -0.73598 26 3PY -0.00041 -0.64617 -0.21034 -0.00223 -0.00198 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S -0.00006 -0.01592 -0.00200 0.00000 -0.00001 29 2S -0.00014 0.03052 -0.01818 -0.00024 0.00001 30 2PX 0.16292 -0.00033 0.00356 -0.29488 -0.04476 31 2PY 0.00053 0.16074 0.13511 0.00133 0.00016 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S -0.00110 -0.74780 0.06324 0.00152 -0.00023 34 3PX -1.07488 0.00153 -0.02145 1.81073 0.16557 35 3PY -0.00158 -0.10937 -0.89374 -0.00859 -0.00078 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S 0.00307 -0.00083 0.00474 -0.00965 0.00333 38 2S -0.05762 0.11768 0.39747 0.11618 0.12193 39 2PX 0.07925 0.05075 -0.00757 -0.24966 0.04535 40 2PY 0.27727 -0.29606 -0.27468 -0.26898 0.11111 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.59320 0.00561 -0.92225 0.46782 -0.16822 43 3PX -0.35205 0.18139 -0.32158 0.85920 0.04416 44 3PY -0.93317 0.74728 0.42250 0.68175 -0.18544 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S -0.00001 -0.00394 -0.00698 -0.00726 0.00315 47 2S -0.05021 -0.06823 0.58737 0.42519 -0.20335 48 2PX -0.15903 0.26491 -0.42369 -0.43627 0.20547 49 2PY -0.06252 0.01829 -0.27219 -0.15504 0.13608 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.47573 -0.02038 -1.10311 -0.63559 0.67124 52 3PX 0.61599 -0.67013 0.70812 0.64588 -0.15536 53 3PY 0.37095 -0.36977 0.49808 0.09026 -0.18693 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.00233 -0.05841 -0.20019 -0.15240 0.05396 56 2S -0.21597 0.06260 0.56142 0.33485 -0.68252 57 8 C 1S -0.00560 -0.00596 0.00198 0.00836 0.01051 58 2S -0.13923 -0.13620 0.00613 0.05990 0.35485 59 2PX 0.21204 0.27949 0.09846 0.02496 0.02496 60 2PY -0.20560 -0.25286 -0.12524 0.19146 0.15918 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S 0.45441 0.40126 -0.12714 0.26326 -0.52961 63 3PX -1.07389 -1.35206 0.11164 -0.27738 -0.62611 64 3PY 1.25698 0.86604 0.68576 -1.04961 -0.40222 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S -0.00306 -0.00083 0.00451 0.00972 -0.00331 67 2S 0.05802 0.11735 0.39999 -0.10625 -0.12170 68 2PX 0.07952 -0.05042 0.01414 -0.24981 0.04525 69 2PY -0.27858 -0.29533 -0.28089 0.26178 -0.11108 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.59345 0.00441 -0.91064 -0.49142 0.16737 72 3PX -0.35314 -0.18171 0.29972 0.86651 0.04454 73 3PY 0.93624 0.74417 0.43853 -0.67019 0.18553 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S 0.13926 -0.08104 -0.12821 -0.28724 0.03062 76 2S -0.58323 0.48440 0.50941 0.64685 -0.09942 77 11 H 1S 0.00220 0.00602 -0.31714 -0.36737 0.14618 78 2S 0.26546 -0.39901 1.02244 0.89983 -0.38092 79 12 C 1S -0.00001 -0.00394 -0.00716 0.00710 -0.00315 80 2S 0.05030 -0.06817 0.59729 -0.41058 0.20344 81 2PX -0.16000 -0.26430 0.43465 -0.42576 0.20533 82 2PY 0.06213 0.01759 -0.27562 0.14815 -0.13582 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S -0.47695 -0.01915 -1.11744 0.60865 -0.67077 85 3PX 0.61913 0.66861 -0.72481 0.62757 -0.15539 86 3PY -0.37053 -0.36748 0.49990 -0.07886 0.18710 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00761 0.00263 0.00249 -0.00161 -0.00074 89 2S -0.08585 -0.23231 0.29990 -0.07882 0.69654 90 2PX 0.15412 0.13331 0.33480 -0.23122 0.14340 91 2PY -0.00687 -0.12128 0.03563 0.04936 0.33834 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 1.11851 1.38200 -0.52972 0.01993 -0.64123 94 3PX -0.71524 -0.61375 -0.47171 0.36530 -0.53999 95 3PY -0.16798 0.19063 -0.19337 0.05867 -0.55095 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S -0.13966 -0.08083 -0.13508 0.28387 -0.03058 98 2S 0.58557 0.48272 0.52435 -0.63401 0.09948 99 15 H 1S -0.00220 0.00584 -0.32602 0.35943 -0.14611 100 2S -0.26657 -0.39780 1.04441 -0.87446 0.38082 101 16 H 1S -0.00260 -0.05861 -0.20390 0.14755 -0.05404 102 2S 0.21664 0.06204 0.56928 -0.32171 0.68146 103 17 C 1S 0.00141 0.02190 0.00554 -0.00983 -0.00310 104 2S -0.19088 -0.20823 0.25787 -0.11610 -0.00361 105 2PX -0.45934 -0.27428 0.10738 -0.39368 -0.52313 106 2PY -0.64721 -0.57069 0.02332 0.04826 0.25494 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -1.11290 0.08432 -0.78832 -0.02540 -1.20005 109 3PX 1.16007 0.59174 -0.38708 1.24430 1.97223 110 3PY 2.39234 1.31563 0.03222 -0.30443 -0.39118 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S -0.00136 0.02190 0.00528 0.00996 0.00308 113 2S 0.19102 -0.20895 0.25468 0.12205 0.00502 114 2PX -0.45958 0.27622 -0.09748 -0.39602 -0.52369 115 2PY 0.64531 -0.57186 0.02411 -0.04845 -0.25539 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 1.11248 0.08142 -0.78858 0.00699 1.19746 118 3PX 1.16157 -0.59656 0.35586 1.25286 1.97367 119 3PY -2.38800 1.32085 0.02602 0.30671 0.39241 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S -0.19180 0.34283 0.08091 0.01276 0.11219 122 2S 1.44292 -1.18391 0.17968 0.31185 0.28687 123 20 H 1S 0.19243 0.34251 0.08122 -0.01056 -0.11205 124 2S -1.44533 -1.18030 0.18787 -0.30784 -0.28521 101 102 103 104 105 V V V V V Eigenvalues -- 1.32710 1.34578 1.35758 1.36961 1.42736 1 1 C 1S -0.00304 -0.01663 -0.01460 -0.00699 -0.00549 2 2S 0.58759 -0.45702 -0.25821 -0.03024 0.05005 3 2PX 0.00266 0.17901 0.17551 0.27794 0.32654 4 2PY 0.35901 0.30841 0.30546 0.25995 0.09762 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.86796 1.28282 0.45520 0.80883 0.05317 7 3PX 0.35432 -1.16833 -0.85357 -0.99745 -1.12307 8 3PY -0.74099 -1.82998 -1.50908 -1.90962 -0.90243 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.01336 -0.00208 -0.00941 0.00493 -0.01118 11 2S 0.24760 -0.24986 -0.52813 -0.03961 -0.22047 12 2PX 0.14764 0.17568 0.18493 0.26506 0.31100 13 2PY 0.14790 0.00030 0.05452 -0.19412 -0.06740 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S -0.87844 0.69223 2.05314 0.55990 0.72996 16 3PX -0.22698 -1.33297 -0.72070 -1.38421 -1.22935 17 3PY -0.25653 0.02897 -0.07417 1.55031 0.16034 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S 0.00363 0.00148 0.00001 -0.00004 -0.02984 20 2S 0.14469 0.04254 0.00005 -0.00025 -0.99572 21 2PX 0.00023 0.00014 -0.16612 0.16129 0.00030 22 2PY -0.26934 -0.10323 -0.00009 0.00025 -0.10066 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S -0.09840 -0.37729 -0.00069 -0.00069 1.86800 25 3PX -0.00297 -0.00246 0.85222 -1.96646 -0.00478 26 3PY 1.13932 1.90934 0.00120 -0.00333 1.11823 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S 0.00054 0.01228 -0.00005 0.00005 -0.03702 29 2S -0.21997 0.62365 0.00009 -0.00039 -1.04216 30 2PX -0.00003 0.00031 0.18174 -0.17177 0.00001 31 2PY -0.05555 -0.35384 0.00011 0.00010 0.08243 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 1.23078 -1.54677 0.00076 0.00037 2.50162 34 3PX 0.00097 -0.00167 -0.91498 1.62634 0.00212 35 3PY 0.12743 2.72865 -0.00010 -0.00060 0.04333 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S -0.00493 0.00473 0.01355 -0.00667 0.00781 38 2S -0.15151 0.54079 0.87051 -0.48799 0.10765 39 2PX -0.00125 -0.37577 0.21981 -0.51486 0.17137 40 2PY -0.01054 -0.02700 -0.12870 0.14008 0.03968 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.31593 -1.41485 -2.02581 0.11924 -0.51442 43 3PX -0.36649 2.54553 -0.54995 2.31399 -0.44522 44 3PY 0.01700 -0.26449 0.38063 -0.22794 -0.09041 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00269 0.00433 0.01817 0.00362 0.02102 47 2S 0.16385 0.00185 0.54745 -0.11569 0.80678 48 2PX -0.12147 -0.32069 -0.20154 -0.16465 0.18688 49 2PY -0.10948 0.44641 0.14132 0.32198 0.13800 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.83346 0.29984 -1.88236 0.12374 -1.73315 52 3PX 0.01141 1.44430 0.68472 1.16236 0.03110 53 3PY 0.31076 -2.62335 -0.91471 -2.12405 -0.65691 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.08953 -0.13494 -0.00243 -0.03661 -0.09644 56 2S 0.53514 -0.10930 -0.04218 -0.01334 -0.28666 57 8 C 1S 0.01333 -0.00210 0.00939 -0.00487 -0.01138 58 2S 0.24797 -0.24992 0.52735 0.04036 -0.22400 59 2PX -0.14743 -0.17541 0.18451 0.26533 -0.31073 60 2PY 0.14807 0.00017 -0.05387 0.19440 -0.06762 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S -0.87803 0.69120 -2.05174 -0.56089 0.73808 63 3PX 0.22541 1.33183 -0.72015 -1.38631 1.22645 64 3PY -0.25967 0.02939 0.07235 -1.55111 0.15809 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S -0.00494 0.00481 -0.01351 0.00660 0.00773 67 2S -0.15153 0.54287 -0.86968 0.48688 0.10646 68 2PX 0.00121 0.37467 0.21989 -0.51513 -0.17217 69 2PY -0.01080 -0.02778 0.12944 -0.14085 0.04010 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.31533 -1.41525 2.02419 -0.11677 -0.51011 72 3PX 0.36764 -2.54153 -0.54977 2.31647 0.45096 73 3PY 0.01764 -0.26523 -0.38237 0.23190 -0.09192 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S -0.01838 0.03784 0.14579 0.09132 0.03406 76 2S -0.02264 0.11572 0.45849 -0.26092 -0.02614 77 11 H 1S -0.00576 -0.06194 0.13581 0.10285 0.14002 78 2S 0.21025 0.09902 0.26355 -0.02956 -0.00855 79 12 C 1S 0.00268 0.00425 -0.01810 -0.00360 0.02104 80 2S 0.16455 0.00206 -0.54654 0.11499 0.80827 81 2PX 0.12189 0.31989 -0.20112 -0.16470 -0.18743 82 2PY -0.10955 0.44645 -0.14128 -0.32316 0.13730 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S -0.83493 0.29719 1.88058 -0.12119 -1.73645 85 3PX -0.01161 -1.43919 0.68255 1.16259 -0.02773 86 3PY 0.31182 -2.62258 0.91365 2.12982 -0.65118 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S -0.00302 -0.01656 0.01451 0.00698 -0.00541 89 2S 0.58903 -0.45655 0.25699 0.03114 0.05141 90 2PX -0.00259 -0.17884 0.17555 0.27846 -0.32632 91 2PY 0.35955 0.30832 -0.30474 -0.26053 0.09748 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S -0.87061 1.28181 -0.45315 -0.81036 0.04734 94 3PX -0.35408 1.16957 -0.85506 -1.00341 1.12315 95 3PY -0.74207 -1.82680 1.50576 1.91233 -0.89846 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S -0.01850 0.03768 -0.14571 -0.09154 0.03333 98 2S -0.02242 0.11807 -0.45878 0.26085 -0.02784 99 15 H 1S -0.00609 -0.06216 -0.13566 -0.10307 0.14016 100 2S 0.21102 0.09908 -0.26324 0.02910 -0.00807 101 16 H 1S 0.08939 -0.13477 0.00249 0.03688 -0.09597 102 2S 0.53662 -0.10860 0.04169 0.01327 -0.28572 103 17 C 1S -0.00330 0.00580 0.00072 -0.00296 0.01563 104 2S -0.81069 -0.04540 0.36155 0.38451 0.29449 105 2PX -0.38688 -0.08195 -0.00714 -0.05107 -0.05131 106 2PY -0.08530 -0.07362 0.00346 0.05561 -0.10684 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 1.78079 0.08762 -0.52265 -0.39685 -0.38810 109 3PX 0.98572 0.00649 0.17059 0.67536 -0.04317 110 3PY 0.25218 0.07025 -0.48216 -1.11306 0.24426 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S -0.00328 0.00581 -0.00071 0.00298 0.01566 113 2S -0.81074 -0.04551 -0.36140 -0.38362 0.29641 114 2PX 0.38592 0.08190 -0.00695 -0.05127 0.05211 115 2PY -0.08525 -0.07361 -0.00354 -0.05546 -0.10683 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 1.78271 0.08807 0.52307 0.39501 -0.39198 118 3PX -0.98125 -0.00549 0.16956 0.67432 0.04211 119 3PY 0.25287 0.07106 0.48254 1.11420 0.24410 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S -0.07951 0.05646 -0.14530 -0.20601 -0.01528 122 2S -0.80052 -0.10997 -0.16979 -0.25763 -0.03198 123 20 H 1S -0.07950 0.05652 0.14508 0.20574 -0.01557 124 2S -0.80113 -0.10988 0.16965 0.25807 -0.03227 106 107 108 109 110 V V V V V Eigenvalues -- 1.45269 1.47880 1.48549 1.50457 1.53306 1 1 C 1S 0.01937 0.00222 0.01386 -0.01118 -0.00992 2 2S 0.56669 0.11391 0.52006 -0.34446 -0.08329 3 2PX -0.00328 -0.05339 0.11209 0.05236 -0.16499 4 2PY -0.09763 0.12095 -0.25801 -0.08183 0.05017 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -1.52883 -1.17637 -0.48839 0.20240 0.97104 7 3PX 0.79299 0.28351 -0.39399 -1.41062 1.68052 8 3PY 0.21766 0.44100 0.73550 -0.36888 0.28753 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.00477 -0.03521 0.01799 0.01313 -0.00947 11 2S 0.07792 -0.92885 0.58851 0.36349 -0.29724 12 2PX 0.14914 -0.08224 0.04612 0.04299 -0.24312 13 2PY -0.12940 0.25547 -0.10170 -0.09877 0.15975 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S 0.06136 1.70512 -1.28065 -0.23350 -0.51957 16 3PX -0.32030 0.65394 -0.33288 -1.37114 1.64425 17 3PY 1.49329 -1.57653 -0.19316 -0.56124 0.23494 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S -0.00005 0.00026 -0.01150 0.03432 -0.00002 20 2S -0.00114 0.00701 -0.39506 0.97537 -0.00178 21 2PX 0.00699 -0.05148 -0.00038 -0.00013 -0.24813 22 2PY -0.00047 0.00330 -0.20062 -0.07765 -0.00022 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.00046 0.00913 -0.46259 -0.90182 0.00050 25 3PX -0.97505 1.83375 0.02942 -0.00546 0.37241 26 3PY 0.00307 -0.02185 1.43911 1.00573 -0.00144 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S -0.00003 0.00001 -0.00578 -0.01821 0.00002 29 2S -0.00089 0.00507 -0.47755 -0.60585 0.00063 30 2PX 0.01584 -0.06642 0.00001 -0.00022 -0.32764 31 2PY -0.00062 0.00990 -0.59055 -0.13396 -0.00037 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00170 0.01402 -0.52589 1.63868 -0.00281 34 3PX 0.31480 -1.45382 -0.02901 0.00673 1.69469 35 3PY 0.00398 -0.05060 2.93312 0.32074 0.00200 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S -0.01307 -0.01075 0.00539 -0.00663 0.00719 38 2S -0.33356 -0.36987 0.12814 -0.36770 0.53864 39 2PX 0.31027 -0.05421 -0.12035 0.03684 -0.23800 40 2PY -0.12650 0.28459 -0.16892 -0.18522 0.17859 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 1.75846 0.92247 -0.33266 -0.20558 -0.23516 43 3PX -1.35619 -0.87089 1.95929 -0.11689 1.24710 44 3PY 0.56662 -1.42518 0.18475 0.34693 0.31556 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S -0.00402 0.01666 -0.02914 0.01860 -0.03309 47 2S -0.14031 0.58187 -0.50425 0.37047 -0.83806 48 2PX 0.08908 0.19819 0.10138 -0.14398 -0.09067 49 2PY -0.32890 -0.04996 0.09520 0.02416 0.05615 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.61893 -0.56549 2.57084 -1.23088 2.06605 52 3PX -0.87659 -0.58068 -0.05489 1.03738 -0.53116 53 3PY 1.55584 1.16395 -0.97407 -0.35492 -0.48546 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.33698 0.12623 -0.16993 -0.36967 0.31908 56 2S 0.28621 0.14637 -0.14736 -0.38485 0.44287 57 8 C 1S -0.00474 0.03461 0.01916 0.01307 0.00940 58 2S -0.07713 0.90954 0.61993 0.36161 0.29617 59 2PX 0.14837 -0.08117 -0.04876 -0.04342 -0.24312 60 2PY 0.12903 -0.25214 -0.11036 -0.09832 -0.15971 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S -0.06214 -1.66201 -1.33797 -0.22622 0.51938 63 3PX -0.31504 0.64608 0.35298 1.37470 1.63931 64 3PY -1.49315 1.58063 -0.13679 -0.56752 -0.23152 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S 0.01311 0.01059 0.00570 -0.00671 -0.00720 67 2S 0.33400 0.36476 0.13911 -0.37104 -0.53718 68 2PX 0.31018 -0.05871 0.11895 -0.03726 -0.23735 69 2PY 0.12651 -0.27923 -0.17801 -0.18494 -0.17833 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S -1.76064 -0.91233 -0.35711 -0.20153 0.23568 72 3PX -1.35956 -0.80442 -1.98885 0.12565 1.24512 73 3PY -0.56875 1.41808 0.23023 0.34021 -0.31403 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S -0.01290 -0.47569 0.13743 0.12296 0.15500 76 2S 0.01382 -0.67490 0.21621 0.11776 0.24429 77 11 H 1S 0.03013 0.05976 -0.42260 0.36332 -0.46241 78 2S -0.01732 0.06616 -0.34276 0.36891 -0.33943 79 12 C 1S 0.00394 -0.01556 -0.02973 0.01877 0.03301 80 2S 0.13999 -0.56090 -0.52537 0.37541 0.83642 81 2PX 0.08832 0.20116 -0.09444 0.14297 -0.09120 82 2PY 0.32954 0.04732 0.09581 0.02377 -0.05592 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S 0.62186 0.46997 2.59083 -1.23986 -2.05852 85 3PX -0.87614 -0.58323 0.03703 -1.03640 -0.52654 86 3PY -1.56052 -1.13353 -1.00998 -0.34785 0.48510 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S -0.01932 -0.00276 0.01377 -0.01113 0.01001 89 2S -0.56580 -0.13235 0.51636 -0.34428 0.08545 90 2PX -0.00429 -0.05049 -0.11292 -0.05229 -0.16488 91 2PY 0.09760 -0.11249 -0.26209 -0.08171 -0.05040 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 1.52866 1.19409 -0.44964 0.19452 -0.97248 94 3PX 0.79660 0.27786 0.39829 1.41502 1.67605 95 3PY -0.21710 -0.46679 0.72182 -0.36412 -0.28136 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.01323 0.47134 0.15329 0.12052 -0.15503 98 2S -0.01342 0.66758 0.23837 0.11422 -0.24431 99 15 H 1S -0.03047 -0.04423 -0.42457 0.36527 0.46010 100 2S 0.01682 -0.05360 -0.34454 0.37066 0.33743 101 16 H 1S -0.33746 -0.12204 -0.17317 -0.37025 -0.31805 102 2S -0.28721 -0.14362 -0.15104 -0.38591 -0.44168 103 17 C 1S 0.00752 0.00941 -0.00576 -0.02577 0.00726 104 2S 0.69000 0.32891 -0.11297 -0.50855 0.29462 105 2PX -0.29465 -0.03208 0.07493 0.19418 -0.04121 106 2PY 0.15840 -0.07283 0.03329 0.07533 -0.04961 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -1.49956 -0.92177 0.38246 0.68427 0.09593 109 3PX 1.22475 -0.16315 -0.05579 -0.65977 -0.42283 110 3PY -1.80317 0.66935 -0.21202 -0.86463 -0.31223 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S -0.00747 -0.00930 -0.00606 -0.02576 -0.00718 113 2S -0.68910 -0.32684 -0.12262 -0.50871 -0.29308 114 2PX -0.29455 -0.03014 -0.07542 -0.19432 -0.04070 115 2PY -0.15889 0.07186 0.03596 0.07511 0.04944 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 1.49853 0.91140 0.41170 0.68028 -0.09793 118 3PX 1.22304 -0.16226 0.04970 0.65992 -0.42534 119 3PY 1.80492 -0.66492 -0.23909 -0.85972 0.31438 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S -0.42396 0.07499 0.00051 0.31119 -0.15189 122 2S -0.42994 0.03904 0.02707 0.25700 -0.17429 123 20 H 1S 0.42383 -0.07395 -0.00329 0.31208 0.15086 124 2S 0.43008 -0.03920 0.02444 0.25797 0.17352 111 112 113 114 115 V V V V V Eigenvalues -- 1.60600 1.61447 1.66574 1.70227 1.72283 1 1 C 1S 0.00564 -0.02692 0.00596 0.00948 -0.04278 2 2S 0.16358 -0.73555 0.28723 0.09339 -0.72315 3 2PX 0.10238 -0.21781 0.04247 0.07277 -0.04714 4 2PY 0.05973 0.14551 -0.07060 -0.04714 0.05207 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.10150 0.82846 -0.60130 -1.08259 3.55283 7 3PX -0.05981 0.40870 -0.36551 -1.45899 1.12385 8 3PY -1.13514 -0.14997 0.04574 0.93685 1.04191 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S -0.01598 0.00283 -0.03764 0.01496 0.02712 11 2S -0.28944 0.29005 -0.76640 0.41352 0.69499 12 2PX -0.03986 -0.09229 -0.19633 -0.13920 -0.42600 13 2PY -0.47760 0.01016 -0.34851 0.14244 0.03517 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S 0.85334 0.39844 2.21798 -0.85955 -2.28310 16 3PX -0.37893 0.65316 0.65490 -0.55359 3.13332 17 3PY 2.30005 -0.38409 -0.18815 -1.39609 0.33203 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S -0.01189 0.00002 0.00002 -0.02408 -0.01288 20 2S 0.06214 -0.00009 -0.00010 -0.73468 -0.22079 21 2PX -0.00089 -0.60577 -0.51836 0.00019 -0.00024 22 2PY -0.68062 0.00057 -0.00003 -0.12673 -0.25540 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 1.08215 -0.00253 0.00005 -0.70785 -0.28798 25 3PX 0.00338 2.14600 2.44162 -0.00273 0.00191 26 3PY 2.37217 0.00183 0.00035 2.35870 -1.22476 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S 0.00443 0.00000 0.00000 0.03540 -0.03244 29 2S 0.03428 0.00005 -0.00027 1.02744 -0.64723 30 2PX -0.00087 -0.53232 -0.03981 0.00036 -0.00059 31 2PY -0.16114 -0.00068 -0.00008 -0.38490 0.34013 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.17809 -0.00121 0.00001 -0.97176 2.25318 34 3PX 0.00082 0.58064 0.25575 -0.00237 0.00363 35 3PY 0.91591 0.00415 0.00029 3.38625 -2.70400 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S -0.02475 -0.01842 -0.02152 -0.02859 0.03027 38 2S -0.52253 -0.29611 -0.47340 -0.44525 0.46669 39 2PX -0.04435 0.04376 0.04165 0.10934 -0.02396 40 2PY -0.19785 0.03583 -0.24987 -0.01688 0.04015 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.66029 0.94639 0.76137 1.44474 -2.01138 43 3PX 0.38119 -0.59147 -0.11541 1.07370 -1.25415 44 3PY 0.61160 -0.36730 1.24503 -1.43784 0.28864 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S -0.00663 0.00308 -0.00998 -0.00344 -0.00237 47 2S -0.27504 -0.08889 -0.19779 0.10556 -0.12641 48 2PX -0.17836 -0.25482 -0.13688 -0.01604 -0.10727 49 2PY -0.13537 -0.17312 -0.03519 -0.04306 0.00209 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.56292 -0.85140 -0.29267 1.19415 -0.22686 52 3PX 0.67106 0.97063 0.20556 1.35259 0.11021 53 3PY -0.15330 0.98660 0.15087 0.62689 0.26194 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.18228 0.02514 -0.03151 -0.41507 -0.23492 56 2S 0.12558 0.06437 0.01064 -0.49165 -0.14507 57 8 C 1S -0.01595 -0.00280 0.03755 0.01495 0.02713 58 2S -0.28841 -0.28845 0.76544 0.41434 0.69527 59 2PX 0.03998 -0.09289 -0.19745 0.13912 0.42596 60 2PY -0.47780 -0.00860 0.34858 0.14255 0.03597 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S 0.84752 -0.40317 -2.21560 -0.86096 -2.28317 63 3PX 0.37881 0.65739 0.65504 0.55265 -3.13561 64 3PY 2.30286 0.37319 0.18743 -1.39570 0.32737 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S -0.02467 0.01844 0.02152 -0.02860 0.03029 67 2S -0.52164 0.29702 0.47351 -0.44596 0.46720 68 2PX 0.04487 0.04353 0.04120 -0.10923 0.02378 69 2PY -0.19820 -0.03540 0.25008 -0.01733 0.04035 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.65643 -0.94658 -0.76052 1.44794 -2.01468 72 3PX -0.38440 -0.59649 -0.11313 -1.07015 1.25457 73 3PY 0.61249 0.36393 -1.24558 -1.43900 0.28907 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S 0.11833 -0.20827 0.29752 -0.56663 0.26486 76 2S 0.17557 -0.23846 0.33012 -0.53551 0.23379 77 11 H 1S 0.20717 0.46890 0.08004 0.33793 0.08103 78 2S 0.23548 0.56349 0.13293 0.44011 0.11798 79 12 C 1S -0.00666 -0.00307 0.01000 -0.00343 -0.00237 80 2S -0.27517 0.08974 0.19891 0.10559 -0.12569 81 2PX 0.17762 -0.25573 -0.13733 0.01626 0.10683 82 2PY -0.13459 0.17332 0.03531 -0.04308 0.00245 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S -0.55878 0.85759 0.29072 1.19403 -0.22642 85 3PX -0.66776 0.97249 0.20727 -1.35362 -0.10963 86 3PY -0.15716 -0.98766 -0.15130 0.62796 0.26154 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00574 0.02697 -0.00595 0.00946 -0.04280 89 2S 0.16642 0.73614 -0.28686 0.09301 -0.72290 90 2PX -0.10337 -0.21728 0.04222 -0.07266 0.04659 91 2PY 0.05877 -0.14665 0.07075 -0.04718 0.05219 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.09866 -0.83352 0.60020 -1.08182 3.55330 94 3PX 0.06358 0.41260 -0.36466 1.45698 -1.12518 95 3PY -1.13347 0.15526 -0.04660 0.94191 1.04117 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.11916 0.20777 -0.29771 -0.56682 0.26469 98 2S 0.17660 0.23774 -0.33040 -0.53552 0.23346 99 15 H 1S 0.20552 -0.47011 -0.08029 0.33839 0.08082 100 2S 0.23356 -0.56443 -0.13340 0.44072 0.11751 101 16 H 1S 0.18193 -0.02665 0.03144 -0.41547 -0.23520 102 2S 0.12501 -0.06563 -0.01071 -0.49208 -0.14559 103 17 C 1S 0.05541 0.00220 0.00740 -0.00708 0.00223 104 2S 0.76045 -0.08195 0.21937 0.03946 0.14196 105 2PX -0.11476 0.04259 0.00383 0.00582 -0.17732 106 2PY -0.03581 0.05302 -0.22734 -0.11873 0.00512 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -2.26029 0.47168 -0.34743 1.08017 0.38758 109 3PX -0.10233 -0.64181 0.82555 0.45656 1.24731 110 3PY 1.14311 -0.32177 1.37456 -0.11657 0.71120 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.05541 -0.00244 -0.00742 -0.00708 0.00224 113 2S 0.76129 0.07888 -0.21966 0.03946 0.14229 114 2PX 0.11509 0.04180 0.00357 -0.00546 0.17757 115 2PY -0.03569 -0.05308 0.22736 -0.11862 0.00533 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S -2.26294 -0.46126 0.34807 1.08110 0.38699 118 3PX 0.09965 -0.64150 0.82727 -0.45519 -1.24739 119 3PY 1.14227 0.31523 -1.37415 -0.11858 0.70897 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S -0.06465 -0.15541 0.49594 -0.18034 -0.48734 122 2S -0.09826 -0.14929 0.51250 -0.14323 -0.43127 123 20 H 1S -0.06502 0.15603 -0.49579 -0.18090 -0.48781 124 2S -0.09860 0.15008 -0.51238 -0.14376 -0.43171 116 117 118 119 120 V V V V V Eigenvalues -- 1.73015 1.87501 1.90687 1.92230 1.92997 1 1 C 1S -0.03227 0.02611 0.03735 -0.01754 0.04232 2 2S -0.32909 0.39594 0.58842 -0.26388 0.57603 3 2PX 0.05592 -0.02316 0.09429 -0.23473 0.16181 4 2PY -0.13252 -0.22467 -0.14023 -0.16086 0.04290 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.45558 -2.59383 -2.57665 -0.08827 -2.87225 7 3PX 0.17844 -1.78414 -2.23646 0.39438 -1.65119 8 3PY 2.45309 0.47850 0.55710 -0.24724 0.24450 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S -0.01895 -0.02086 -0.01919 -0.03961 0.01658 11 2S 0.12182 -0.36998 -0.38102 -0.28593 0.19693 12 2PX -0.59606 0.02488 -0.02222 0.27995 0.13184 13 2PY 0.12320 0.50730 0.43835 0.26843 -0.07507 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S 0.43725 0.28849 1.14815 3.48137 0.54085 16 3PX 4.50574 -2.35334 -1.51439 0.17756 -1.59578 17 3PY -1.88890 -3.40785 -2.17669 -2.92683 0.29192 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S 0.00003 0.00977 0.00002 0.00056 -0.08688 20 2S -0.00005 0.15519 -0.00042 0.00789 -1.16748 21 2PX -0.10270 0.00059 0.28414 -0.60540 -0.00475 22 2PY -0.00021 -0.47370 0.00095 -0.00189 0.25058 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.00193 -0.41194 -0.00026 -0.05279 8.22638 25 3PX 4.20264 -0.00199 -2.04888 5.77197 0.04599 26 3PY 0.00133 3.85757 -0.01093 0.02691 -3.22340 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S 0.00003 0.01840 -0.00006 -0.00027 0.03629 29 2S 0.00012 0.41808 -0.00074 -0.00434 0.51570 30 2PX 0.32291 -0.00098 -0.77771 0.27588 0.00144 31 2PY 0.00008 0.49128 -0.00135 -0.00427 0.56341 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S -0.00338 0.25771 0.00127 0.01347 -1.62737 34 3PX -3.32853 0.00737 7.16336 -1.45999 -0.00541 35 3PY -0.00227 -0.17558 0.00334 0.04559 -6.39659 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S 0.00779 -0.02461 -0.04696 -0.03222 0.04019 38 2S -0.06309 -0.50904 -0.44396 -0.60361 0.42044 39 2PX -0.08856 -0.08255 0.28414 -0.16936 0.13058 40 2PY -0.13230 -0.20966 -0.02336 -0.21179 0.01617 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -1.75476 0.79237 4.29502 1.39514 -3.09887 43 3PX -0.58750 0.27550 1.20716 -0.29638 -1.99273 44 3PY -0.43734 1.70588 2.33708 1.89249 0.31309 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S -0.00502 0.00723 -0.00718 0.03116 -0.03510 47 2S 0.12190 0.19049 -0.10223 0.56478 -0.73145 48 2PX 0.04684 -0.01077 -0.19420 0.12008 -0.26626 49 2PY 0.03698 0.24014 0.24503 0.13984 -0.00053 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.99412 -0.20352 -0.09616 -2.16054 1.19989 52 3PX 0.15338 -0.49551 0.39518 -1.92652 1.64880 53 3PY 0.52128 -0.55161 -0.16917 -0.71417 1.13944 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S -0.54049 -0.23984 -0.35314 0.15858 -0.14591 56 2S -0.48864 -0.39049 -0.51830 0.16471 -0.28614 57 8 C 1S 0.01889 -0.02080 0.01926 0.03939 0.01712 58 2S -0.12211 -0.36865 0.38179 0.28412 0.20111 59 2PX -0.59538 -0.02501 -0.02147 0.28190 -0.12781 60 2PY -0.12424 0.50546 -0.43990 -0.26767 -0.07919 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S -0.43864 0.27895 -1.14391 -3.49533 0.48907 63 3PX 4.49832 2.35090 -1.52723 0.15236 1.59775 64 3PY 1.89825 -3.39316 2.18543 2.92738 0.34113 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S -0.00780 -0.02445 0.04698 0.03169 0.04065 67 2S 0.06246 -0.50679 0.44535 0.59817 0.42886 68 2PX -0.08878 0.08334 0.28372 -0.16794 -0.13310 69 2PY 0.13197 -0.20900 0.02444 0.21151 0.01901 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 1.75798 0.77909 -4.30011 -1.35071 -3.11921 72 3PX -0.58836 -0.27678 1.21284 -0.32035 1.98926 73 3PY 0.43729 1.69629 -2.34033 -1.90021 0.28870 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S 0.03537 0.39190 0.25393 0.38542 0.31808 76 2S -0.00723 0.49814 0.47008 0.45553 0.24699 77 11 H 1S 0.00572 -0.18269 0.09102 -0.34452 0.39713 78 2S 0.11431 -0.22580 0.12269 -0.47643 0.42670 79 12 C 1S 0.00502 0.00720 0.00716 -0.03072 -0.03555 80 2S -0.12169 0.18942 0.10218 -0.55483 -0.73960 81 2PX 0.04693 0.01031 -0.19399 0.11638 0.26778 82 2PY -0.03701 0.23911 -0.24581 -0.14012 -0.00240 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S -0.99607 -0.19795 0.09376 2.14428 1.23168 85 3PX 0.15376 0.49344 0.39462 -1.90467 -1.67720 86 3PY -0.52089 -0.54972 0.17020 0.69869 1.14940 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.03225 0.02604 -0.03746 0.01689 0.04258 89 2S 0.32897 0.39419 -0.58937 0.25519 0.58010 90 2PX 0.05555 0.02362 0.09366 -0.23256 -0.16528 91 2PY 0.13249 -0.22384 0.14095 0.16015 0.04497 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S -2.45055 -2.58271 2.58583 0.12778 -2.87171 94 3PX 0.18186 1.77606 -2.24042 0.36844 1.65500 95 3PY -2.45210 0.48103 -0.56284 0.24412 0.25105 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S -0.03547 0.39060 -0.25497 -0.39071 0.31241 98 2S 0.00725 0.49620 -0.47148 -0.45989 0.24028 99 15 H 1S -0.00545 -0.18244 -0.09060 0.33930 0.40208 100 2S -0.11394 -0.22522 -0.12233 0.47100 0.43353 101 16 H 1S 0.54016 -0.23912 0.35367 -0.15595 -0.14779 102 2S 0.48844 -0.38920 0.51936 -0.15994 -0.28815 103 17 C 1S 0.03227 -0.01712 -0.00257 -0.01153 -0.01206 104 2S 0.65046 0.02575 -0.18603 -0.36169 -0.20102 105 2PX -0.16311 0.08402 -0.00739 0.02227 0.10747 106 2PY -0.07365 -0.24139 0.16218 0.18234 -0.00174 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.50612 1.99576 -0.70882 0.58583 -0.11544 109 3PX -1.62936 0.31527 -0.46357 -1.41923 -0.83596 110 3PY -0.02583 -0.64248 0.00917 -0.41590 -0.56637 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S -0.03221 -0.01713 0.00264 0.01170 -0.01198 113 2S -0.64976 0.02644 0.18602 0.36421 -0.19712 114 2PX -0.16257 -0.08364 -0.00672 0.02390 -0.10719 115 2PY 0.07361 -0.24222 -0.16133 -0.18203 -0.00424 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.50377 2.00009 0.70194 -0.58578 -0.11735 118 3PX -1.63132 -0.31685 -0.46314 -1.43027 0.81703 119 3PY 0.02653 -0.64365 -0.00698 0.42216 -0.56317 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S -0.38929 -0.10222 -0.14647 -0.26491 0.30342 122 2S -0.38206 -0.03186 -0.15253 -0.31643 0.29429 123 20 H 1S 0.38852 -0.10159 0.14664 0.26093 0.30691 124 2S 0.38126 -0.03125 0.15238 0.31259 0.29821 121 122 123 124 V V V V Eigenvalues -- 1.96763 2.07738 2.38369 2.43617 1 1 C 1S 0.00632 0.02484 -0.10736 0.08812 2 2S -0.28848 0.10958 -0.97174 0.81350 3 2PX -0.27138 -0.22106 0.04814 0.02537 4 2PY 0.03817 -0.16813 0.10468 -0.03229 5 2PZ 0.00000 0.00000 0.00000 0.00000 6 3S -3.56816 -4.44841 9.56657 -6.88241 7 3PX -0.79973 -2.12321 4.96078 -3.87070 8 3PY -2.14347 0.73040 -2.54477 1.95385 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.06013 0.05946 0.10102 -0.09180 11 2S 0.64835 0.67625 0.69566 -0.86515 12 2PX 0.29088 0.41352 -0.25919 -0.06387 13 2PY 0.20527 0.23050 -0.16645 0.22613 14 2PZ 0.00000 0.00000 0.00000 0.00000 15 3S -5.74266 -2.76106 -10.73020 5.14107 16 3PX -8.07247 -5.01587 1.30749 -1.44125 17 3PY -1.60549 -5.88877 7.39578 -4.37091 18 3PZ 0.00000 0.00000 0.00000 0.00000 19 3 C 1S -0.06231 -0.00002 -0.00012 0.14179 20 2S -0.56584 0.00040 -0.00137 1.28463 21 2PX 0.00068 -0.21603 0.47852 0.00091 22 2PY -0.72350 -0.00021 0.00052 -0.16968 23 2PZ 0.00000 0.00000 0.00000 0.00000 24 3S 4.79022 -0.00235 0.00657 -12.07518 25 3PX -0.00751 1.43115 -11.60131 -0.02303 26 3PY 13.46066 0.00176 -0.01682 5.25632 27 3PZ 0.00000 0.00000 0.00000 0.00000 28 4 C 1S -0.07927 -0.00003 0.00017 -0.16386 29 2S -0.59232 -0.00022 0.00160 -1.36817 30 2PX -0.00008 -0.12142 -0.47514 -0.00052 31 2PY 0.00817 -0.00034 0.00000 -0.15792 32 2PZ 0.00000 0.00000 0.00000 0.00000 33 3S 8.99897 0.00021 -0.00730 12.38975 34 3PX -0.00398 0.24821 12.44184 0.01476 35 3PY 5.73492 0.00276 -0.00030 5.42043 36 3PZ 0.00000 0.00000 0.00000 0.00000 37 5 C 1S 0.01042 0.00556 -0.10691 0.08436 38 2S 0.27652 0.07458 -0.81618 0.90694 39 2PX -0.07062 0.00740 0.23480 0.08465 40 2PY 0.06923 0.03806 0.04362 0.10382 41 2PZ 0.00000 0.00000 0.00000 0.00000 42 3S -1.15199 -0.34161 11.14117 -5.15703 43 3PX 1.08824 0.27274 1.39514 0.50276 44 3PY -1.62158 -0.24043 5.70449 -4.16373 45 3PZ 0.00000 0.00000 0.00000 0.00000 46 6 C 1S -0.01313 -0.00649 0.10061 -0.08525 47 2S -0.19376 -0.01923 0.96864 -0.79560 48 2PX -0.00076 -0.00698 0.05697 -0.06131 49 2PY -0.11678 0.15225 0.04426 -0.01885 50 2PZ 0.00000 0.00000 0.00000 0.00000 51 3S 0.92749 1.44663 -8.21117 6.59676 52 3PX 1.00414 0.34455 -4.51211 3.76362 53 3PY -0.48515 0.17297 -2.33830 1.61248 54 3PZ 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.39555 -0.22498 0.39022 -0.36202 56 2S 0.31617 -0.37688 1.02039 -0.85395 57 8 C 1S 0.06013 -0.05951 -0.10072 -0.09212 58 2S 0.64876 -0.67640 -0.69311 -0.86737 59 2PX -0.29209 0.41383 -0.25936 0.06301 60 2PY 0.20459 -0.23022 0.16540 0.22656 61 2PZ 0.00000 0.00000 0.00000 0.00000 62 3S -5.75026 2.76248 10.72097 5.17279 63 3PX 8.08118 -5.02266 1.30781 1.44589 64 3PY -1.59245 5.88188 -7.38214 -4.39030 65 3PZ 0.00000 0.00000 0.00000 0.00000 66 9 C 1S 0.01043 -0.00561 0.10667 0.08464 67 2S 0.27675 -0.07501 0.81372 0.90921 68 2PX 0.07051 0.00755 0.23508 -0.08429 69 2PY 0.06936 -0.03811 -0.04349 0.10353 70 2PZ 0.00000 0.00000 0.00000 0.00000 71 3S -1.15106 0.34390 -11.13229 -5.18720 72 3PX -1.08542 0.27047 1.40894 -0.49000 73 3PY -1.62356 0.24074 -5.69296 -4.18056 74 3PZ 0.00000 0.00000 0.00000 0.00000 75 10 H 1S -0.22490 -0.02056 0.37789 -0.40138 76 2S -0.32668 -0.03841 1.04675 -0.86991 77 11 H 1S 0.07251 -0.05158 -0.39544 0.32831 78 2S 0.12359 -0.03434 -0.91680 0.80033 79 12 C 1S -0.01311 0.00650 -0.10037 -0.08553 80 2S -0.19335 0.01951 -0.96640 -0.79823 81 2PX 0.00075 -0.00686 0.05668 0.06138 82 2PY -0.11682 -0.15231 -0.04420 -0.01896 83 2PZ 0.00000 0.00000 0.00000 0.00000 84 3S 0.92420 -1.44873 8.19608 6.62122 85 3PX -1.00221 0.34561 -4.50381 -3.77711 86 3PY -0.48708 -0.17400 2.33226 1.61800 87 3PZ 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00633 -0.02490 0.10714 0.08841 89 2S -0.28859 -0.11014 0.96962 0.81607 90 2PX 0.27157 -0.22118 0.04841 -0.02507 91 2PY 0.03856 0.16776 -0.10446 -0.03263 92 2PZ 0.00000 0.00000 0.00000 0.00000 93 3S -3.56816 4.44850 -9.54818 -6.90935 94 3PX 0.80264 -2.12251 4.94425 3.87945 95 3PY -2.14497 -0.73602 2.55174 1.97110 96 3PZ 0.00000 0.00000 0.00000 0.00000 97 14 H 1S -0.22502 0.02034 -0.37690 -0.40245 98 2S -0.32683 0.03831 -1.04471 -0.87292 99 15 H 1S 0.07234 0.05140 0.39448 0.32939 100 2S 0.12327 0.03413 0.91471 0.80307 101 16 H 1S 0.39615 0.22529 -0.38924 -0.36308 102 2S 0.31679 0.37735 -1.01830 -0.85689 103 17 C 1S -0.02048 0.13453 0.00655 0.00399 104 2S -0.11872 1.46366 0.25248 0.16488 105 2PX 0.34371 0.00495 0.02786 0.01657 106 2PY -0.29805 -0.05989 -0.19044 -0.13450 107 2PZ 0.00000 0.00000 0.00000 0.00000 108 3S 2.03985 -11.18967 1.40471 1.34801 109 3PX -0.94861 3.16728 1.08282 0.44400 110 3PY -1.51341 5.66674 -0.57732 -0.24852 111 3PZ 0.00000 0.00000 0.00000 0.00000 112 18 C 1S -0.02054 -0.13455 -0.00654 0.00396 113 2S -0.11941 -1.46374 -0.25277 0.16414 114 2PX -0.34349 0.00494 0.02771 -0.01627 115 2PY -0.29833 0.05987 0.19099 -0.13407 116 2PZ 0.00000 0.00000 0.00000 0.00000 117 3S 2.04162 11.19046 -1.40980 1.34609 118 3PX 0.94955 3.17326 1.08321 -0.43965 119 3PY -1.51340 -5.66343 0.58002 -0.24819 120 3PZ 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.24582 0.52761 0.14016 -0.11136 122 2S 0.39320 1.16344 0.14131 -0.09465 123 20 H 1S 0.24584 -0.52769 -0.13990 -0.11185 124 2S 0.39325 -1.16347 -0.14121 -0.09528 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05159 2 2S -0.01652 0.24101 3 2PX -0.00137 0.00895 0.37945 4 2PY -0.00044 -0.00092 0.00696 0.37177 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.25186 6 3S -0.25092 0.21937 -0.00711 -0.02556 0.00000 7 3PX -0.01059 -0.03264 0.20468 -0.04869 0.00000 8 3PY 0.01022 0.00808 -0.03944 0.17368 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.22757 10 2 C 1S 0.01772 -0.03890 -0.07116 -0.03968 0.00000 11 2S -0.04028 0.05331 0.12097 0.06568 0.00000 12 2PX 0.07233 -0.12484 -0.23246 -0.13503 0.00000 13 2PY 0.02949 -0.05107 -0.10262 -0.03539 0.00000 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.19695 15 3S 0.03531 0.04134 0.10431 0.09894 0.00000 16 3PX 0.01096 -0.05101 -0.10017 -0.06925 0.00000 17 3PY -0.00522 -0.04115 -0.01189 -0.07299 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.17377 19 3 C 1S -0.00357 0.00676 0.01298 0.00139 0.00000 20 2S 0.00661 -0.01181 -0.02485 -0.00218 0.00000 21 2PX -0.01328 0.02755 0.04504 0.00566 0.00000 22 2PY 0.00444 -0.00682 -0.01353 0.00091 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00273 24 3S 0.00041 -0.02845 -0.03327 -0.00366 0.00000 25 3PX -0.00617 0.03357 0.03091 0.03565 0.00000 26 3PY -0.01132 0.01000 -0.02687 0.02902 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01035 28 4 C 1S -0.00231 0.00430 0.00433 -0.00530 0.00000 29 2S 0.00400 -0.00954 -0.00620 0.00852 0.00000 30 2PX -0.00620 0.01080 0.00734 -0.02207 0.00000 31 2PY 0.00217 -0.00469 -0.01690 -0.01031 0.00000 32 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07666 33 3S 0.00163 0.00461 -0.03980 0.03462 0.00000 34 3PX -0.00570 -0.01608 0.00297 -0.02669 0.00000 35 3PY -0.00661 0.00989 -0.01768 -0.00531 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 -0.08189 37 5 C 1S -0.00308 0.00604 0.00379 -0.01222 0.00000 38 2S 0.00593 -0.00756 -0.00902 0.02473 0.00000 39 2PX -0.00726 0.01436 0.01245 -0.02873 0.00000 40 2PY 0.01032 -0.02108 -0.00789 0.03803 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00788 42 3S -0.00054 -0.03748 -0.00320 0.02886 0.00000 43 3PX -0.00651 0.00725 0.01714 -0.02143 0.00000 44 3PY 0.00842 -0.03727 0.00957 0.04259 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02570 46 6 C 1S 0.01519 -0.03454 0.00165 0.07254 0.00000 47 2S -0.03403 0.04524 -0.00118 -0.12310 0.00000 48 2PX -0.00296 0.00629 0.00943 -0.00897 0.00000 49 2PY -0.07281 0.12416 -0.01043 -0.28278 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.12972 51 3S 0.02087 0.04726 -0.02358 -0.13497 0.00000 52 3PX 0.00029 0.03050 -0.03379 -0.01353 0.00000 53 3PY -0.00419 0.04402 -0.02502 -0.13133 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.10689 55 7 H 1S -0.06419 0.10276 -0.21706 0.12510 0.00000 56 2S -0.00776 0.02386 -0.14323 0.07793 0.00000 57 8 C 1S 0.00159 -0.00478 -0.00723 -0.00289 0.00000 58 2S -0.00386 0.00744 0.01299 0.00714 0.00000 59 2PX 0.00691 -0.01319 -0.02507 -0.01137 0.00000 60 2PY 0.00170 -0.00508 -0.00811 -0.00200 0.00000 61 2PZ 0.00000 0.00000 0.00000 0.00000 -0.03539 62 3S -0.00562 0.00896 0.04626 -0.00628 0.00000 63 3PX -0.00663 -0.00134 -0.01400 0.00995 0.00000 64 3PY 0.00389 0.00014 -0.01566 0.01224 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03797 66 9 C 1S 0.00022 0.00025 -0.00056 0.00023 0.00000 67 2S -0.00053 -0.00083 0.00008 -0.00038 0.00000 68 2PX 0.00083 -0.00055 -0.00114 0.00296 0.00000 69 2PY -0.00088 0.00112 0.00132 -0.00221 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01135 71 3S 0.00350 0.00836 0.00008 0.00762 0.00000 72 3PX 0.00314 -0.00627 -0.00015 0.00048 0.00000 73 3PY 0.00175 0.00493 0.00526 0.00129 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01133 75 10 H 1S -0.00705 0.01395 0.00123 -0.03056 0.00000 76 2S -0.00546 0.00761 0.00738 -0.03616 0.00000 77 11 H 1S 0.01147 -0.02169 0.01748 0.03819 0.00000 78 2S 0.01344 -0.01612 0.01651 0.05177 0.00000 79 12 C 1S -0.00021 0.00073 0.00072 -0.00020 0.00000 80 2S 0.00067 -0.00091 -0.00091 0.00082 0.00000 81 2PX -0.00056 0.00096 0.00052 -0.00147 0.00000 82 2PY 0.00067 -0.00146 -0.00244 -0.00119 0.00000 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.04071 84 3S -0.00054 -0.00523 -0.00650 -0.00735 0.00000 85 3PX 0.00257 0.00013 -0.00083 -0.00080 0.00000 86 3PY 0.00263 -0.00490 -0.00432 -0.00484 0.00000 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.05154 88 13 C 1S -0.00081 0.00127 0.00297 0.00049 0.00000 89 2S 0.00127 -0.00256 -0.00430 -0.00080 0.00000 90 2PX -0.00297 0.00430 0.00913 0.00339 0.00000 91 2PY 0.00049 -0.00080 -0.00337 -0.00097 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.02026 93 3S 0.00889 -0.00507 -0.01889 -0.00054 0.00000 94 3PX -0.00572 0.00499 0.01536 0.00245 0.00000 95 3PY 0.00467 -0.00589 -0.00612 -0.01010 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.02354 97 14 H 1S 0.00051 -0.00072 -0.00097 0.00005 0.00000 98 2S 0.00018 0.00152 0.00071 -0.00251 0.00000 99 15 H 1S -0.00040 0.00045 0.00023 -0.00103 0.00000 100 2S -0.00070 0.00040 0.00007 -0.00174 0.00000 101 16 H 1S -0.00160 0.00240 0.00459 0.00236 0.00000 102 2S -0.00212 0.00400 0.00679 0.00362 0.00000 103 17 C 1S 0.00189 -0.00399 -0.00636 -0.00461 0.00000 104 2S -0.00488 0.00841 0.01306 0.00873 0.00000 105 2PX 0.00673 -0.01229 -0.01990 -0.01685 0.00000 106 2PY 0.00242 -0.00294 -0.00773 -0.00106 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 -0.05976 108 3S -0.00327 0.00363 0.01967 0.01806 0.00000 109 3PX 0.00232 -0.00571 -0.01030 -0.02212 0.00000 110 3PY -0.00096 0.00333 -0.00387 0.00445 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06649 112 18 C 1S -0.00262 0.00700 0.00632 0.00962 0.00000 113 2S 0.00564 -0.01242 -0.01176 -0.01754 0.00000 114 2PX -0.00874 0.01797 0.02004 0.02544 0.00000 115 2PY -0.00888 0.01860 0.02782 0.02767 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00334 117 3S 0.00341 0.00148 -0.02038 -0.02594 0.00000 118 3PX -0.00875 0.01451 0.02053 0.00778 0.00000 119 3PY 0.00119 -0.00466 0.01482 0.00744 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01345 121 19 H 1S 0.00266 -0.00533 -0.00604 -0.00835 0.00000 122 2S -0.00152 0.00199 -0.00685 0.00024 0.00000 123 20 H 1S 0.00303 -0.00448 -0.00902 -0.00625 0.00000 124 2S 0.00445 -0.00701 -0.01252 -0.00909 0.00000 6 7 8 9 10 6 3S 0.25676 7 3PX -0.01614 0.14061 8 3PY -0.01161 -0.05148 0.09403 9 3PZ 0.00000 0.00000 0.00000 0.20924 10 2 C 1S -0.00039 -0.01245 0.00345 0.00000 2.05188 11 2S 0.06170 0.05666 -0.00214 0.00000 -0.01700 12 2PX -0.11558 -0.10692 -0.04984 0.00000 0.00018 13 2PY 0.01483 0.00679 -0.02406 0.00000 0.00343 14 2PZ 0.00000 0.00000 0.00000 0.17649 0.00000 15 3S 0.02743 0.03665 0.01646 0.00000 -0.24618 16 3PX -0.02985 -0.03516 -0.02713 0.00000 -0.01244 17 3PY 0.01321 0.04679 -0.05145 0.00000 -0.01091 18 3PZ 0.00000 0.00000 0.00000 0.15906 0.00000 19 3 C 1S 0.00581 0.00881 0.00132 0.00000 0.01495 20 2S -0.02679 -0.02546 0.00595 0.00000 -0.03393 21 2PX 0.04415 0.04480 0.01153 0.00000 0.05878 22 2PY -0.03015 -0.02591 0.00726 0.00000 -0.03819 23 2PZ 0.00000 0.00000 0.00000 -0.01007 0.00000 24 3S -0.04643 -0.02771 0.00652 0.00000 0.03517 25 3PX 0.02660 0.01463 0.02803 0.00000 0.01973 26 3PY -0.01354 -0.04061 0.01997 0.00000 -0.00193 27 3PZ 0.00000 0.00000 0.00000 -0.01896 0.00000 28 4 C 1S -0.00151 -0.00415 -0.00518 0.00000 -0.00289 29 2S 0.01327 0.01444 0.00325 0.00000 0.00608 30 2PX 0.05000 0.01079 -0.02000 0.00000 -0.00325 31 2PY -0.00176 -0.00548 -0.00247 0.00000 0.01292 32 2PZ 0.00000 0.00000 0.00000 -0.08594 0.00000 33 3S 0.02187 -0.01405 0.01646 0.00000 -0.00026 34 3PX 0.01499 0.01399 -0.02682 0.00000 -0.02270 35 3PY 0.00775 -0.01722 -0.00199 0.00000 0.00095 36 3PZ 0.00000 0.00000 0.00000 -0.08731 0.00000 37 5 C 1S 0.00004 0.00072 -0.01145 0.00000 -0.00238 38 2S -0.03907 -0.02413 0.03013 0.00000 0.00470 39 2PX 0.01919 0.02204 -0.02627 0.00000 -0.00026 40 2PY -0.02428 0.00624 0.03701 0.00000 0.00680 41 2PZ 0.00000 0.00000 0.00000 -0.02981 0.00000 42 3S -0.05074 -0.00962 0.02084 0.00000 -0.00637 43 3PX 0.00756 0.01653 -0.01746 0.00000 -0.00664 44 3PY -0.02688 0.02278 0.02198 0.00000 -0.00409 45 3PZ 0.00000 0.00000 0.00000 -0.04371 0.00000 46 6 C 1S 0.02438 0.00294 0.00612 0.00000 -0.00381 47 2S 0.04884 0.02776 -0.04538 0.00000 0.00617 48 2PX -0.00637 -0.02858 0.01717 0.00000 0.00573 49 2PY 0.15212 0.01315 -0.13651 0.00000 0.01352 50 2PZ 0.00000 0.00000 0.00000 0.10236 0.00000 51 3S 0.03066 0.01068 -0.04172 0.00000 0.01663 52 3PX 0.01583 -0.05072 0.01072 0.00000 0.00826 53 3PY 0.05040 -0.00855 -0.05702 0.00000 0.01657 54 3PZ 0.00000 0.00000 0.00000 0.08392 0.00000 55 7 H 1S 0.09707 -0.15676 0.08867 0.00000 0.01019 56 2S 0.02188 -0.09561 0.05419 0.00000 0.01015 57 8 C 1S 0.00932 0.00359 -0.01006 0.00000 -0.00488 58 2S -0.00169 0.00305 0.01353 0.00000 0.00966 59 2PX -0.01437 -0.01787 -0.02498 0.00000 -0.01473 60 2PY 0.01001 0.00377 0.00673 0.00000 0.00289 61 2PZ 0.00000 0.00000 0.00000 -0.04124 0.00000 62 3S 0.00380 0.02701 0.00230 0.00000 -0.00015 63 3PX -0.00651 -0.01840 -0.00396 0.00000 -0.00805 64 3PY 0.00200 -0.00705 0.01788 0.00000 0.01930 65 3PZ 0.00000 0.00000 0.00000 -0.04130 0.00000 66 9 C 1S -0.01835 -0.00794 0.00366 0.00000 0.00106 67 2S 0.02226 0.00874 -0.00399 0.00000 -0.00429 68 2PX -0.02887 -0.00705 0.00958 0.00000 0.00533 69 2PY 0.01116 0.00537 0.00467 0.00000 -0.00427 70 2PZ 0.00000 0.00000 0.00000 -0.00386 0.00000 71 3S 0.02192 0.00088 0.00756 0.00000 0.01289 72 3PX -0.01155 0.00427 0.00183 0.00000 0.00176 73 3PY 0.00392 0.00297 0.00794 0.00000 0.00927 74 3PZ 0.00000 0.00000 0.00000 -0.00327 0.00000 75 10 H 1S 0.00309 -0.01520 -0.01819 0.00000 -0.00111 76 2S 0.00874 0.00049 -0.02431 0.00000 -0.00224 77 11 H 1S -0.02514 0.03736 0.01102 0.00000 -0.00715 78 2S -0.02314 0.01888 0.01858 0.00000 -0.00529 79 12 C 1S -0.00116 -0.00237 -0.00168 0.00000 0.00043 80 2S -0.00301 0.00014 0.00645 0.00000 -0.00062 81 2PX 0.00293 -0.00080 -0.00573 0.00000 0.00156 82 2PY 0.00131 -0.00206 0.00170 0.00000 -0.00008 83 2PZ 0.00000 0.00000 0.00000 0.05116 0.00000 84 3S -0.00731 -0.00334 -0.00079 0.00000 -0.01613 85 3PX 0.00264 0.00023 -0.00052 0.00000 0.00488 86 3PY 0.00051 0.00077 -0.00158 0.00000 -0.00325 87 3PZ 0.00000 0.00000 0.00000 0.06152 0.00000 88 13 C 1S 0.00889 0.00571 0.00468 0.00000 0.00159 89 2S -0.00507 -0.00498 -0.00590 0.00000 -0.00478 90 2PX 0.01889 0.01535 0.00617 0.00000 0.00724 91 2PY -0.00055 -0.00243 -0.01009 0.00000 -0.00288 92 2PZ 0.00000 0.00000 0.00000 0.02354 0.00000 93 3S -0.00803 -0.01071 -0.00170 0.00000 0.00938 94 3PX 0.01072 0.01153 -0.00031 0.00000 -0.00361 95 3PY -0.00170 0.00034 -0.01072 0.00000 -0.01009 96 3PZ 0.00000 0.00000 0.00000 0.02619 0.00000 97 14 H 1S 0.00300 0.00057 -0.00476 0.00000 0.00358 98 2S 0.00017 0.00019 -0.00271 0.00000 0.00721 99 15 H 1S 0.00074 -0.00017 -0.00207 0.00000 -0.00065 100 2S 0.00200 -0.00038 -0.00400 0.00000 -0.00164 101 16 H 1S 0.00870 0.00697 -0.00170 0.00000 0.00286 102 2S 0.00791 0.00728 0.00206 0.00000 0.00599 103 17 C 1S -0.00766 -0.00355 -0.00147 0.00000 -0.00493 104 2S 0.00923 0.00528 0.00833 0.00000 0.00942 105 2PX -0.02427 -0.00995 0.00048 0.00000 -0.01145 106 2PY -0.02413 -0.01770 -0.01013 0.00000 -0.01009 107 2PZ 0.00000 0.00000 0.00000 -0.06820 0.00000 108 3S 0.00063 0.00383 0.01250 0.00000 0.00957 109 3PX -0.00421 0.00091 -0.01090 0.00000 -0.01356 110 3PY -0.00947 -0.00910 -0.00172 0.00000 -0.00488 111 3PZ 0.00000 0.00000 0.00000 -0.07319 0.00000 112 18 C 1S -0.02411 -0.01836 0.00951 0.00000 0.01367 113 2S 0.03165 0.02552 -0.01899 0.00000 -0.02933 114 2PX 0.00066 -0.01260 0.01046 0.00000 0.02762 115 2PY -0.02326 -0.02021 0.03739 0.00000 0.06263 116 2PZ 0.00000 0.00000 0.00000 -0.00756 0.00000 117 3S 0.04201 0.01870 -0.02046 0.00000 0.01208 118 3PX 0.00577 0.00055 -0.00295 0.00000 -0.00222 119 3PY -0.01717 -0.00262 0.01349 0.00000 0.00676 120 3PZ 0.00000 0.00000 0.00000 -0.02064 0.00000 121 19 H 1S 0.00081 0.00255 0.00637 0.00000 0.00983 122 2S -0.00317 -0.00766 0.00982 0.00000 0.01046 123 20 H 1S -0.01755 -0.01004 -0.00356 0.00000 -0.00835 124 2S -0.01428 -0.00830 -0.00507 0.00000 -0.00747 11 12 13 14 15 11 2S 0.24387 12 2PX 0.00247 0.39556 13 2PY -0.01044 0.00431 0.35947 14 2PZ 0.00000 0.00000 0.00000 0.26564 15 3S 0.21446 -0.00778 0.00370 0.00000 0.25001 16 3PX 0.00689 0.15839 0.04180 0.00000 0.00834 17 3PY 0.03691 0.01964 0.21501 0.00000 0.02998 18 3PZ 0.00000 0.00000 0.00000 0.23271 0.00000 19 3 C 1S -0.03338 -0.05978 0.04371 0.00000 0.01737 20 2S 0.04559 0.09990 -0.07299 0.00000 0.03166 21 2PX -0.10265 -0.20081 0.15975 0.00000 -0.10288 22 2PY 0.06490 0.12899 -0.08170 0.00000 0.05123 23 2PZ 0.00000 0.00000 0.00000 0.12391 0.00000 24 3S 0.02603 0.10651 -0.09526 0.00000 0.00239 25 3PX -0.06791 -0.14835 0.06913 0.00000 -0.04982 26 3PY 0.01615 0.07157 -0.09574 0.00000 -0.00039 27 3PZ 0.00000 0.00000 0.00000 0.10070 0.00000 28 4 C 1S 0.00588 0.00830 -0.00937 0.00000 0.00097 29 2S -0.00970 -0.01678 0.02008 0.00000 -0.01243 30 2PX 0.00776 0.01270 -0.01198 0.00000 -0.00459 31 2PY -0.02555 -0.02799 0.03714 0.00000 -0.02359 32 2PZ 0.00000 0.00000 0.00000 -0.00510 0.00000 33 3S -0.01995 -0.00702 0.00314 0.00000 -0.02489 34 3PX 0.04453 0.06018 0.00263 0.00000 0.02067 35 3PY -0.01355 -0.00433 0.00727 0.00000 -0.01490 36 3PZ 0.00000 0.00000 0.00000 -0.01364 0.00000 37 5 C 1S 0.00399 -0.00009 -0.00725 0.00000 0.00112 38 2S -0.01099 -0.00095 0.01348 0.00000 0.01199 39 2PX 0.00002 -0.02459 0.00649 0.00000 0.00920 40 2PY -0.01111 0.00021 0.02217 0.00000 -0.04718 41 2PZ 0.00000 0.00000 0.00000 -0.09644 0.00000 42 3S 0.02107 0.02588 0.04633 0.00000 0.03847 43 3PX 0.00937 -0.00647 -0.00095 0.00000 0.00618 44 3PY 0.01657 0.00602 0.02047 0.00000 -0.00998 45 3PZ 0.00000 0.00000 0.00000 -0.10953 0.00000 46 6 C 1S 0.00671 -0.00791 -0.00866 0.00000 0.00090 47 2S -0.00942 0.01481 0.01924 0.00000 -0.04130 48 2PX -0.01134 0.01324 0.00956 0.00000 -0.01919 49 2PY -0.02572 0.03011 0.02832 0.00000 -0.05029 50 2PZ 0.00000 0.00000 0.00000 -0.01374 0.00000 51 3S -0.04412 0.01890 0.01456 0.00000 -0.06552 52 3PX -0.02546 0.02273 -0.01527 0.00000 -0.02241 53 3PY -0.03181 0.02557 0.02755 0.00000 -0.03268 54 3PZ 0.00000 0.00000 0.00000 -0.03378 0.00000 55 7 H 1S -0.02097 0.04438 0.00286 0.00000 -0.00950 56 2S -0.01449 0.06380 0.00594 0.00000 -0.00737 57 8 C 1S 0.00966 0.01474 0.00291 0.00000 -0.00009 58 2S -0.01950 -0.02962 -0.00565 0.00000 -0.00842 59 2PX 0.02960 0.05104 -0.00732 0.00000 0.05454 60 2PY -0.00563 0.00743 -0.03134 0.00000 0.00512 61 2PZ 0.00000 0.00000 0.00000 -0.01842 0.00000 62 3S -0.00832 -0.05448 0.00503 0.00000 -0.00060 63 3PX 0.01123 0.03163 -0.04413 0.00000 0.01541 64 3PY -0.02246 -0.01600 -0.00816 0.00000 -0.00004 65 3PZ 0.00000 0.00000 0.00000 -0.03381 0.00000 66 9 C 1S -0.00411 -0.00584 0.00628 0.00000 0.01018 67 2S 0.00711 0.01272 -0.01074 0.00000 -0.00764 68 2PX -0.01176 -0.02144 0.01905 0.00000 0.00416 69 2PY 0.00641 0.01378 -0.01203 0.00000 0.03025 70 2PZ 0.00000 0.00000 0.00000 0.01424 0.00000 71 3S -0.01433 -0.00683 -0.02580 0.00000 -0.02376 72 3PX -0.00266 -0.01185 0.02602 0.00000 0.00063 73 3PY -0.00791 -0.00896 -0.00774 0.00000 0.01247 74 3PZ 0.00000 0.00000 0.00000 0.01420 0.00000 75 10 H 1S 0.00054 0.00253 -0.00428 0.00000 0.03400 76 2S 0.00494 0.00422 -0.00048 0.00000 0.02089 77 11 H 1S 0.01413 -0.02459 -0.01388 0.00000 0.01040 78 2S 0.00949 -0.02658 -0.02550 0.00000 0.01290 79 12 C 1S -0.00101 -0.00190 0.00237 0.00000 0.00301 80 2S 0.00017 0.00257 -0.00453 0.00000 0.01625 81 2PX -0.00100 -0.00361 0.00436 0.00000 -0.01441 82 2PY -0.00070 0.00343 -0.00493 0.00000 0.00533 83 2PZ 0.00000 0.00000 0.00000 0.00388 0.00000 84 3S 0.01652 0.03165 -0.01428 0.00000 0.02709 85 3PX -0.00380 -0.00374 0.00444 0.00000 -0.00299 86 3PY 0.00357 0.00970 0.00376 0.00000 0.00279 87 3PZ 0.00000 0.00000 0.00000 0.01425 0.00000 88 13 C 1S -0.00386 -0.00692 0.00169 0.00000 -0.00562 89 2S 0.00744 0.01321 -0.00507 0.00000 0.00895 90 2PX -0.01300 -0.02512 0.00810 0.00000 -0.04624 91 2PY 0.00712 0.01135 -0.00198 0.00000 -0.00632 92 2PZ 0.00000 0.00000 0.00000 -0.03534 0.00000 93 3S -0.00179 0.01425 0.01010 0.00000 0.00370 94 3PX -0.00302 -0.01786 -0.00384 0.00000 -0.02697 95 3PY 0.01354 0.02496 0.00673 0.00000 0.00231 96 3PZ 0.00000 0.00000 0.00000 -0.04118 0.00000 97 14 H 1S -0.00472 -0.00905 0.00818 0.00000 -0.02600 98 2S -0.00976 -0.01760 0.01436 0.00000 -0.01789 99 15 H 1S 0.00186 0.00171 0.00052 0.00000 0.00089 100 2S 0.00334 0.00374 0.00116 0.00000 -0.00125 101 16 H 1S -0.00373 -0.01050 0.00610 0.00000 -0.02761 102 2S -0.00748 -0.01910 0.01066 0.00000 -0.02155 103 17 C 1S 0.00922 0.01203 0.00865 0.00000 -0.00198 104 2S -0.01669 -0.02629 -0.01557 0.00000 -0.03036 105 2PX 0.01841 0.01717 0.04010 0.00000 0.07856 106 2PY 0.01922 0.02719 -0.00022 0.00000 0.02086 107 2PZ 0.00000 0.00000 0.00000 -0.02121 0.00000 108 3S -0.03256 -0.03520 -0.05364 0.00000 -0.03715 109 3PX 0.02558 0.01883 0.05057 0.00000 0.04505 110 3PY 0.01684 0.00399 0.02812 0.00000 0.02121 111 3PZ 0.00000 0.00000 0.00000 -0.04042 0.00000 112 18 C 1S -0.03024 -0.01270 -0.06347 0.00000 0.03259 113 2S 0.04218 0.02162 0.10718 0.00000 0.01430 114 2PX -0.04470 -0.01434 -0.11487 0.00000 -0.09035 115 2PY -0.10554 -0.05259 -0.24321 0.00000 -0.10554 116 2PZ 0.00000 0.00000 0.00000 0.06184 0.00000 117 3S 0.02552 0.00058 0.12557 0.00000 -0.00823 118 3PX 0.00495 -0.00515 -0.03696 0.00000 -0.01715 119 3PY -0.03659 -0.00128 -0.12384 0.00000 -0.03609 120 3PZ 0.00000 0.00000 0.00000 0.03562 0.00000 121 19 H 1S -0.01916 0.00260 -0.04230 0.00000 -0.01769 122 2S -0.01581 0.00563 -0.05312 0.00000 -0.01074 123 20 H 1S 0.01435 0.01415 0.02540 0.00000 0.03135 124 2S 0.01211 0.02084 0.02420 0.00000 0.02390 16 17 18 19 20 16 3PX 0.08552 17 3PY 0.03911 0.16214 18 3PZ 0.00000 0.00000 0.20799 19 3 C 1S -0.00415 0.00109 0.00000 2.05321 20 2S 0.02615 -0.03153 0.00000 -0.01661 0.24313 21 2PX -0.08661 0.06216 0.00000 -0.00002 0.00007 22 2PY 0.02246 -0.06364 0.00000 -0.00061 0.00082 23 2PZ 0.00000 0.00000 0.09920 0.00000 0.00000 24 3S 0.01995 -0.04277 0.00000 -0.26966 0.22943 25 3PX -0.06560 0.00255 0.00000 0.00004 -0.00011 26 3PY -0.00807 -0.07712 0.00000 0.00027 0.01424 27 3PZ 0.00000 0.00000 0.08269 0.00000 0.00000 28 4 C 1S -0.00772 -0.00986 0.00000 0.01649 -0.03734 29 2S 0.01294 0.02817 0.00000 -0.03772 0.05017 30 2PX 0.02546 0.02521 0.00000 0.00007 -0.00011 31 2PY 0.00049 0.03604 0.00000 -0.07976 0.13316 32 2PZ 0.00000 0.00000 -0.01752 0.00000 0.00000 33 3S 0.00165 0.00464 0.00000 0.01945 0.04593 34 3PX 0.03533 0.04248 0.00000 -0.00006 0.00006 35 3PY -0.00585 0.00227 0.00000 0.00050 0.05100 36 3PZ 0.00000 0.00000 -0.02104 0.00000 0.00000 37 5 C 1S -0.00810 -0.00084 0.00000 -0.00362 0.00679 38 2S -0.00119 -0.01929 0.00000 0.00666 -0.01191 39 2PX -0.01908 -0.00598 0.00000 0.00942 -0.01779 40 2PY 0.00241 0.01527 0.00000 0.00966 -0.01895 41 2PZ 0.00000 0.00000 -0.10479 0.00000 0.00000 42 3S 0.01352 0.01364 0.00000 0.00855 -0.02443 43 3PX -0.01174 -0.00053 0.00000 0.00956 -0.00952 44 3PY 0.00613 0.02592 0.00000 0.00519 -0.02234 45 3PZ 0.00000 0.00000 -0.11458 0.00000 0.00000 46 6 C 1S -0.00040 -0.00782 0.00000 -0.00318 0.00524 47 2S 0.01361 0.03930 0.00000 0.00521 -0.01232 48 2PX 0.01747 -0.00552 0.00000 0.00692 -0.01214 49 2PY 0.02530 0.04304 0.00000 0.00446 -0.00792 50 2PZ 0.00000 0.00000 -0.02612 0.00000 0.00000 51 3S 0.00755 0.02401 0.00000 0.01292 -0.00360 52 3PX 0.01086 -0.02730 0.00000 0.00316 0.00500 53 3PY 0.01902 0.01980 0.00000 0.00143 0.00086 54 3PZ 0.00000 0.00000 -0.04217 0.00000 0.00000 55 7 H 1S 0.01566 -0.04909 0.00000 -0.00726 0.01318 56 2S 0.02610 -0.02370 0.00000 -0.00703 0.01133 57 8 C 1S 0.00800 0.01922 0.00000 0.01496 -0.03398 58 2S -0.01117 -0.02234 0.00000 -0.03344 0.04567 59 2PX 0.03145 0.01588 0.00000 0.05977 -0.09989 60 2PY 0.04411 -0.00820 0.00000 0.04382 -0.07320 61 2PZ 0.00000 0.00000 -0.03381 0.00000 0.00000 62 3S -0.01534 0.00008 0.00000 0.01738 0.03175 63 3PX 0.00633 -0.02195 0.00000 0.00406 -0.02605 64 3PY 0.02187 -0.01348 0.00000 0.00114 -0.03166 65 3PZ 0.00000 0.00000 -0.04302 0.00000 0.00000 66 9 C 1S -0.00902 -0.01270 0.00000 -0.00362 0.00680 67 2S 0.01573 0.01307 0.00000 0.00666 -0.01192 68 2PX -0.01976 -0.01152 0.00000 -0.00944 0.01782 69 2PY 0.02996 -0.00787 0.00000 0.00966 -0.01894 70 2PZ 0.00000 0.00000 0.01314 0.00000 0.00000 71 3S 0.00718 -0.00975 0.00000 0.00864 -0.02455 72 3PX -0.00567 0.01321 0.00000 -0.00958 0.00958 73 3PY 0.01042 -0.01404 0.00000 0.00522 -0.02239 74 3PZ 0.00000 0.00000 0.01451 0.00000 0.00000 75 10 H 1S 0.00181 -0.01351 0.00000 -0.00703 0.01272 76 2S 0.00505 0.00293 0.00000 -0.00758 0.01193 77 11 H 1S -0.01961 0.00457 0.00000 -0.00167 0.00209 78 2S -0.02069 -0.01425 0.00000 -0.00189 0.00520 79 12 C 1S -0.00416 0.00060 0.00000 -0.00318 0.00524 80 2S 0.01319 -0.01082 0.00000 0.00521 -0.01233 81 2PX -0.01049 0.00823 0.00000 -0.00693 0.01217 82 2PY 0.01141 -0.00596 0.00000 0.00444 -0.00789 83 2PZ 0.00000 0.00000 0.00594 0.00000 0.00000 84 3S 0.02095 -0.00972 0.00000 0.01288 -0.00355 85 3PX 0.00192 0.00341 0.00000 -0.00314 -0.00503 86 3PY 0.01162 0.00740 0.00000 0.00141 0.00089 87 3PZ 0.00000 0.00000 0.01709 0.00000 0.00000 88 13 C 1S 0.00662 0.00391 0.00000 -0.00357 0.00661 89 2S 0.00132 0.00014 0.00000 0.00676 -0.01181 90 2PX -0.01400 0.01562 0.00000 -0.01299 0.02488 91 2PY -0.01000 0.01221 0.00000 0.00138 -0.00214 92 2PZ 0.00000 0.00000 -0.03790 0.00000 0.00000 93 3S 0.00643 0.00201 0.00000 0.00589 -0.02690 94 3PX -0.01837 0.00701 0.00000 -0.00885 0.02551 95 3PY 0.00391 0.01786 0.00000 0.00132 0.00599 96 3PZ 0.00000 0.00000 -0.04124 0.00000 0.00000 97 14 H 1S -0.01353 0.01377 0.00000 -0.00704 0.01274 98 2S -0.01282 0.00948 0.00000 -0.00758 0.01193 99 15 H 1S -0.00102 0.00172 0.00000 -0.00167 0.00209 100 2S -0.00251 0.00475 0.00000 -0.00189 0.00521 101 16 H 1S -0.01613 0.01356 0.00000 -0.00725 0.01319 102 2S -0.01483 0.00903 0.00000 -0.00703 0.01132 103 17 C 1S -0.00333 0.00745 0.00000 -0.00515 0.00875 104 2S -0.01198 -0.02662 0.00000 0.00901 -0.01743 105 2PX 0.03623 0.04094 0.00000 -0.00462 0.00883 106 2PY -0.02225 0.00172 0.00000 -0.01422 0.02599 107 2PZ 0.00000 0.00000 -0.04169 0.00000 0.00000 108 3S -0.01336 -0.04687 0.00000 0.01731 -0.02561 109 3PX 0.02087 0.04384 0.00000 0.00006 0.00401 110 3PY -0.01793 0.01367 0.00000 -0.01055 0.01804 111 3PZ 0.00000 0.00000 -0.05604 0.00000 0.00000 112 18 C 1S -0.01581 -0.02698 0.00000 -0.00516 0.00875 113 2S 0.04000 0.07085 0.00000 0.00900 -0.01742 114 2PX -0.05882 -0.09609 0.00000 0.00463 -0.00887 115 2PY -0.03010 -0.17113 0.00000 -0.01422 0.02597 116 2PZ 0.00000 0.00000 0.03695 0.00000 0.00000 117 3S 0.02704 0.07429 0.00000 0.01739 -0.02568 118 3PX -0.03237 -0.02639 0.00000 -0.00001 -0.00406 119 3PY 0.00683 -0.07731 0.00000 -0.01059 0.01807 120 3PZ 0.00000 0.00000 0.01668 0.00000 0.00000 121 19 H 1S 0.03334 -0.02544 0.00000 -0.00715 0.01262 122 2S 0.01672 -0.03393 0.00000 -0.00774 0.01390 123 20 H 1S -0.00201 0.01501 0.00000 -0.00715 0.01262 124 2S 0.00322 0.01687 0.00000 -0.00776 0.01392 21 22 23 24 25 21 2PX 0.37636 22 2PY 0.00006 0.39046 23 2PZ 0.00000 0.00000 0.27981 24 3S 0.00000 0.00698 0.00000 0.27536 25 3PX 0.22236 -0.00012 0.00000 -0.00012 0.16393 26 3PY -0.00020 0.23002 0.00000 0.02345 -0.00024 27 3PZ 0.00000 0.00000 0.24755 0.00000 0.00000 28 4 C 1S -0.00004 0.07360 0.00000 0.02940 -0.00006 29 2S 0.00008 -0.12759 0.00000 0.04156 0.00014 30 2PX 0.01883 0.00023 0.00000 -0.00018 -0.05009 31 2PY 0.00021 -0.29544 0.00000 0.13445 0.00009 32 2PZ 0.00000 0.00000 0.16230 0.00000 0.00000 33 3S -0.00013 -0.09064 0.00000 0.02569 -0.00004 34 3PX -0.05298 0.00006 0.00000 0.00002 -0.09193 35 3PY -0.00007 -0.10049 0.00000 0.04096 -0.00012 36 3PZ 0.00000 0.00000 0.13877 0.00000 0.00000 37 5 C 1S -0.00400 -0.01290 0.00000 -0.00412 -0.01990 38 2S 0.01056 0.02529 0.00000 -0.02542 0.03918 39 2PX 0.01129 0.03047 0.00000 -0.02143 0.05165 40 2PY 0.00816 0.03163 0.00000 -0.02272 -0.01458 41 2PZ 0.00000 0.00000 -0.01592 0.00000 0.00000 42 3S -0.00512 0.04429 0.00000 -0.03605 0.01427 43 3PX 0.00773 0.03541 0.00000 -0.01000 0.01565 44 3PY -0.01236 0.02825 0.00000 -0.01876 -0.03207 45 3PZ 0.00000 0.00000 -0.03306 0.00000 0.00000 46 6 C 1S -0.00825 -0.00310 0.00000 0.00397 -0.00582 47 2S 0.01653 0.00665 0.00000 -0.00119 -0.01826 48 2PX 0.01321 0.01961 0.00000 -0.04269 -0.00433 49 2PY 0.02651 -0.01702 0.00000 -0.02541 0.01217 50 2PZ 0.00000 0.00000 -0.08036 0.00000 0.00000 51 3S 0.04675 0.02141 0.00000 0.01113 0.00578 52 3PX 0.00336 0.01385 0.00000 -0.01277 0.00230 53 3PY 0.02132 -0.01629 0.00000 -0.00924 0.01749 54 3PZ 0.00000 0.00000 -0.08985 0.00000 0.00000 55 7 H 1S -0.03112 0.01357 0.00000 0.00992 -0.00280 56 2S -0.04308 0.01384 0.00000 0.01164 -0.02194 57 8 C 1S -0.05878 -0.03832 0.00000 0.03517 -0.01963 58 2S 0.10266 0.06512 0.00000 0.02613 0.06781 59 2PX -0.20043 -0.12927 0.00000 -0.10644 -0.14801 60 2PY -0.15997 -0.08211 0.00000 -0.09538 -0.06903 61 2PZ 0.00000 0.00000 0.12423 0.00000 0.00000 62 3S 0.10279 0.05147 0.00000 0.00246 0.04967 63 3PX -0.08655 -0.02244 0.00000 -0.01983 -0.06564 64 3PY -0.06202 -0.06386 0.00000 -0.04278 -0.00230 65 3PZ 0.00000 0.00000 0.09949 0.00000 0.00000 66 9 C 1S 0.00402 -0.01290 0.00000 -0.00409 0.01984 67 2S -0.01060 0.02528 0.00000 -0.02548 -0.03915 68 2PX 0.01133 -0.03049 0.00000 0.02155 0.05157 69 2PY -0.00819 0.03156 0.00000 -0.02268 0.01470 70 2PZ 0.00000 0.00000 -0.01590 0.00000 0.00000 71 3S 0.00513 0.04424 0.00000 -0.03622 -0.01416 72 3PX 0.00777 -0.03540 0.00000 0.01007 0.01563 73 3PY 0.01239 0.02821 0.00000 -0.01878 0.03220 74 3PZ 0.00000 0.00000 -0.03305 0.00000 0.00000 75 10 H 1S -0.00363 -0.02932 0.00000 0.00749 0.02423 76 2S -0.01230 -0.04138 0.00000 0.00967 0.00074 77 11 H 1S -0.00586 -0.00134 0.00000 0.03124 -0.00564 78 2S -0.00784 -0.00048 0.00000 0.02280 0.00319 79 12 C 1S 0.00825 -0.00310 0.00000 0.00397 0.00581 80 2S -0.01653 0.00664 0.00000 -0.00114 0.01828 81 2PX 0.01328 -0.01959 0.00000 0.04271 -0.00430 82 2PY -0.02644 -0.01709 0.00000 -0.02534 -0.01214 83 2PZ 0.00000 0.00000 -0.08047 0.00000 0.00000 84 3S -0.04682 0.02142 0.00000 0.01123 -0.00586 85 3PX 0.00345 -0.01388 0.00000 0.01276 0.00241 86 3PY -0.02126 -0.01632 0.00000 -0.00920 -0.01745 87 3PZ 0.00000 0.00000 -0.08999 0.00000 0.00000 88 13 C 1S 0.01327 0.00446 0.00000 0.00039 0.00619 89 2S -0.02753 -0.00685 0.00000 -0.02845 -0.03360 90 2PX 0.04502 0.01359 0.00000 0.03326 0.03098 91 2PY -0.00559 0.00093 0.00000 -0.00365 -0.03563 92 2PZ 0.00000 0.00000 0.00268 0.00000 0.00000 93 3S -0.04399 -0.03027 0.00000 -0.04649 -0.02647 94 3PX 0.04473 0.02600 0.00000 0.02769 0.01456 95 3PY -0.01151 0.00730 0.00000 0.00652 -0.02805 96 3PZ 0.00000 0.00000 -0.01014 0.00000 0.00000 97 14 H 1S 0.00367 -0.02932 0.00000 0.00745 -0.02423 98 2S 0.01238 -0.04138 0.00000 0.00965 -0.00070 99 15 H 1S 0.00586 -0.00134 0.00000 0.03125 0.00564 100 2S 0.00782 -0.00049 0.00000 0.02279 -0.00321 101 16 H 1S 0.03108 0.01361 0.00000 0.00987 0.00274 102 2S 0.04305 0.01388 0.00000 0.01161 0.02191 103 17 C 1S 0.00436 0.01406 0.00000 0.01161 -0.01297 104 2S -0.00516 -0.02877 0.00000 -0.03653 0.01259 105 2PX -0.01905 0.01172 0.00000 0.01857 -0.00322 106 2PY 0.02693 0.03693 0.00000 0.06320 -0.00563 107 2PZ 0.00000 0.00000 -0.04805 0.00000 0.00000 108 3S -0.03302 -0.05071 0.00000 -0.03824 -0.00364 109 3PX -0.00671 -0.00292 0.00000 0.00625 -0.00739 110 3PY 0.04361 0.02683 0.00000 0.03315 0.01983 111 3PZ 0.00000 0.00000 -0.06725 0.00000 0.00000 112 18 C 1S -0.00439 0.01405 0.00000 0.01164 0.01289 113 2S 0.00522 -0.02875 0.00000 -0.03654 -0.01248 114 2PX -0.01899 -0.01179 0.00000 -0.01864 -0.00328 115 2PY -0.02701 0.03688 0.00000 0.06325 0.00546 116 2PZ 0.00000 0.00000 -0.04815 0.00000 0.00000 117 3S 0.03306 -0.05070 0.00000 -0.03832 0.00375 118 3PX -0.00663 0.00286 0.00000 -0.00633 -0.00740 119 3PY -0.04365 0.02680 0.00000 0.03322 -0.01992 120 3PZ 0.00000 0.00000 -0.06734 0.00000 0.00000 121 19 H 1S -0.01747 0.01956 0.00000 0.02589 -0.00854 122 2S -0.01912 0.03017 0.00000 0.02538 -0.00610 123 20 H 1S 0.01743 0.01958 0.00000 0.02586 0.00850 124 2S 0.01906 0.03021 0.00000 0.02537 0.00603 26 27 28 29 30 26 3PY 0.17114 27 3PZ 0.00000 0.22256 28 4 C 1S 0.01561 0.00000 2.05113 29 2S -0.07604 0.00000 -0.01587 0.24421 30 2PX 0.00011 0.00000 -0.00002 0.00005 0.37490 31 2PY -0.17305 0.00000 -0.00161 0.00714 -0.00005 32 2PZ 0.00000 0.13957 0.00000 0.00000 0.00000 33 3S -0.02608 0.00000 -0.24582 0.20348 0.00004 34 3PX 0.00005 0.00000 0.00005 -0.00007 0.22116 35 3PY -0.04700 0.00000 0.00458 -0.03589 0.00011 36 3PZ 0.00000 0.12261 0.00000 0.00000 0.00000 37 5 C 1S 0.00404 0.00000 0.01524 -0.03481 0.06221 38 2S 0.01169 0.00000 -0.03337 0.04688 -0.10688 39 2PX 0.02360 0.00000 -0.06707 0.11326 -0.22248 40 2PY 0.00971 0.00000 -0.03058 0.05291 -0.10838 41 2PZ 0.00000 -0.02564 0.00000 0.00000 0.00000 42 3S 0.01645 0.00000 0.01020 0.03738 -0.07987 43 3PX 0.02483 0.00000 -0.00171 0.02128 -0.08447 44 3PY 0.00730 0.00000 -0.00975 0.04058 -0.03669 45 3PZ 0.00000 -0.03877 0.00000 0.00000 0.00000 46 6 C 1S 0.00138 0.00000 -0.00357 0.00649 -0.01230 47 2S -0.01610 0.00000 0.00613 -0.00917 0.02561 48 2PX 0.00497 0.00000 0.01360 -0.02525 0.04537 49 2PY -0.01981 0.00000 -0.00254 0.00486 -0.01265 50 2PZ 0.00000 -0.08718 0.00000 0.00000 0.00000 51 3S -0.00249 0.00000 0.01167 -0.03591 0.02663 52 3PX 0.01582 0.00000 0.01549 -0.03606 0.03893 53 3PY -0.01697 0.00000 -0.00225 -0.00137 -0.01435 54 3PZ 0.00000 -0.09349 0.00000 0.00000 0.00000 55 7 H 1S 0.03806 0.00000 -0.00090 -0.00017 -0.00146 56 2S 0.02348 0.00000 -0.00128 0.00276 0.00233 57 8 C 1S -0.00191 0.00000 -0.00289 0.00608 0.00324 58 2S 0.01618 0.00000 0.00588 -0.00971 -0.00773 59 2PX -0.07136 0.00000 -0.00829 0.01675 0.01263 60 2PY -0.09583 0.00000 -0.00939 0.02011 0.01194 61 2PZ 0.00000 0.10098 0.00000 0.00000 0.00000 62 3S -0.00039 0.00000 0.00103 -0.01253 0.00465 63 3PX 0.00827 0.00000 0.00772 -0.01297 0.02547 64 3PY -0.07715 0.00000 -0.00990 0.02821 -0.02524 65 3PZ 0.00000 0.08295 0.00000 0.00000 0.00000 66 9 C 1S 0.00408 0.00000 0.01525 -0.03485 -0.06230 67 2S 0.01166 0.00000 -0.03341 0.04693 0.10704 68 2PX -0.02359 0.00000 0.06716 -0.11342 -0.22283 69 2PY 0.00971 0.00000 -0.03050 0.05279 0.10818 70 2PZ 0.00000 -0.02565 0.00000 0.00000 0.00000 71 3S 0.01638 0.00000 0.01016 0.03751 0.07990 72 3PX -0.02481 0.00000 0.00172 -0.02137 -0.08457 73 3PY 0.00728 0.00000 -0.00976 0.04060 0.03654 74 3PZ 0.00000 -0.03878 0.00000 0.00000 0.00000 75 10 H 1S -0.01486 0.00000 0.00994 -0.01949 0.02909 76 2S -0.02507 0.00000 0.01025 -0.01502 0.04069 77 11 H 1S -0.00329 0.00000 -0.00749 0.01409 -0.02854 78 2S 0.00379 0.00000 -0.00587 0.00998 -0.03710 79 12 C 1S 0.00139 0.00000 -0.00357 0.00650 0.01230 80 2S -0.01607 0.00000 0.00613 -0.00917 -0.02561 81 2PX -0.00497 0.00000 -0.01361 0.02526 0.04536 82 2PY -0.01979 0.00000 -0.00256 0.00489 0.01270 83 2PZ 0.00000 -0.08732 0.00000 0.00000 0.00000 84 3S -0.00240 0.00000 0.01170 -0.03597 -0.02659 85 3PX -0.01582 0.00000 -0.01551 0.03610 0.03891 86 3PY -0.01696 0.00000 -0.00228 -0.00132 0.01442 87 3PZ 0.00000 -0.09364 0.00000 0.00000 0.00000 88 13 C 1S -0.01136 0.00000 -0.00231 0.00400 0.00619 89 2S 0.01005 0.00000 0.00431 -0.00955 -0.01079 90 2PX 0.02673 0.00000 -0.00433 0.00621 0.00729 91 2PY 0.02908 0.00000 -0.00530 0.00852 0.02208 92 2PZ 0.00000 -0.01042 0.00000 0.00000 0.00000 93 3S -0.01349 0.00000 -0.00153 0.01330 -0.05000 94 3PX 0.04054 0.00000 0.00417 -0.01446 0.01077 95 3PY 0.02004 0.00000 -0.00515 0.00319 0.02001 96 3PZ 0.00000 -0.01904 0.00000 0.00000 0.00000 97 14 H 1S -0.01491 0.00000 0.00994 -0.01950 -0.02914 98 2S -0.02510 0.00000 0.01024 -0.01502 -0.04076 99 15 H 1S -0.00329 0.00000 -0.00748 0.01409 0.02854 100 2S 0.00378 0.00000 -0.00587 0.00997 0.03710 101 16 H 1S 0.03803 0.00000 -0.00090 -0.00016 0.00146 102 2S 0.02344 0.00000 -0.00128 0.00277 -0.00233 103 17 C 1S 0.03045 0.00000 0.00144 -0.00432 -0.00061 104 2S -0.03174 0.00000 -0.00383 0.00681 -0.00149 105 2PX -0.05956 0.00000 0.00054 0.00227 0.00194 106 2PY 0.05508 0.00000 0.00590 -0.01171 -0.00144 107 2PZ 0.00000 -0.05782 0.00000 0.00000 0.00000 108 3S -0.03981 0.00000 -0.00174 0.00319 0.02296 109 3PX -0.03424 0.00000 -0.00268 0.00351 0.00244 110 3PY 0.02379 0.00000 0.00003 -0.00267 -0.01876 111 3PZ 0.00000 -0.07256 0.00000 0.00000 0.00000 112 18 C 1S 0.03045 0.00000 0.00144 -0.00432 0.00062 113 2S -0.03173 0.00000 -0.00383 0.00680 0.00147 114 2PX 0.05950 0.00000 -0.00055 -0.00226 0.00194 115 2PY 0.05512 0.00000 0.00589 -0.01170 0.00148 116 2PZ 0.00000 -0.05791 0.00000 0.00000 0.00000 117 3S -0.03982 0.00000 -0.00173 0.00316 -0.02300 118 3PX 0.03420 0.00000 0.00270 -0.00353 0.00242 119 3PY 0.02384 0.00000 0.00003 -0.00266 0.01879 120 3PZ 0.00000 -0.07264 0.00000 0.00000 0.00000 121 19 H 1S -0.00557 0.00000 0.00300 -0.00389 0.00132 122 2S 0.00965 0.00000 0.00484 -0.00679 -0.00062 123 20 H 1S -0.00557 0.00000 0.00300 -0.00389 -0.00130 124 2S 0.00966 0.00000 0.00484 -0.00679 0.00064 31 32 33 34 35 31 2PY 0.38597 32 2PZ 0.00000 0.26342 33 3S -0.02368 0.00000 0.23266 34 3PX 0.00015 0.00000 -0.00002 0.17366 35 3PY 0.15321 0.00000 -0.03170 0.00020 0.08460 36 3PZ 0.00000 0.22382 0.00000 0.00000 0.00000 37 5 C 1S 0.03595 0.00000 0.03629 0.01731 0.01569 38 2S -0.06208 0.00000 0.02633 -0.07670 -0.01883 39 2PX -0.13141 0.00000 0.13377 -0.15524 -0.06503 40 2PY -0.05055 0.00000 0.03758 -0.01761 -0.06310 41 2PZ 0.00000 0.12181 0.00000 0.00000 0.00000 42 3S -0.08014 0.00000 0.00419 -0.04009 -0.02380 43 3PX -0.06267 0.00000 0.03131 -0.05182 -0.02452 44 3PY -0.05207 0.00000 0.02883 0.02002 -0.05437 45 3PZ 0.00000 0.09857 0.00000 0.00000 0.00000 46 6 C 1S -0.00203 0.00000 0.00117 -0.00389 0.00755 47 2S 0.00128 0.00000 -0.03934 0.03989 -0.01547 48 2PX 0.00794 0.00000 -0.05178 0.04139 0.01359 49 2PY 0.00009 0.00000 0.00723 -0.02291 0.01439 50 2PZ 0.00000 -0.01300 0.00000 0.00000 0.00000 51 3S 0.00783 0.00000 -0.05332 0.02548 -0.00708 52 3PX 0.01905 0.00000 -0.03592 0.01809 0.02651 53 3PY 0.01683 0.00000 -0.00498 -0.02302 0.01577 54 3PZ 0.00000 -0.02938 0.00000 0.00000 0.00000 55 7 H 1S 0.00126 0.00000 0.03502 -0.01168 0.01289 56 2S -0.00122 0.00000 0.02158 0.00434 0.00365 57 8 C 1S 0.01293 0.00000 -0.00019 0.02263 0.00100 58 2S -0.02558 0.00000 -0.02007 -0.04444 -0.01366 59 2PX 0.02795 0.00000 0.00726 0.06008 0.00454 60 2PY 0.03720 0.00000 0.00324 -0.00267 0.00735 61 2PZ 0.00000 -0.00509 0.00000 0.00000 0.00000 62 3S -0.02356 0.00000 -0.02508 -0.02053 -0.01494 63 3PX -0.00055 0.00000 -0.00155 0.03538 0.00594 64 3PY 0.03602 0.00000 0.00470 -0.04254 0.00223 65 3PZ 0.00000 -0.01754 0.00000 0.00000 0.00000 66 9 C 1S 0.03589 0.00000 0.03630 -0.01725 0.01565 67 2S -0.06198 0.00000 0.02644 0.07666 -0.01870 68 2PX 0.13123 0.00000 -0.13393 -0.15518 0.06479 69 2PY -0.05020 0.00000 0.03733 0.01734 -0.06297 70 2PZ 0.00000 0.12211 0.00000 0.00000 0.00000 71 3S -0.08012 0.00000 0.00430 0.03992 -0.02376 72 3PX 0.06263 0.00000 -0.03137 -0.05176 0.02447 73 3PY -0.05197 0.00000 0.02872 -0.02023 -0.05440 74 3PZ 0.00000 0.09886 0.00000 0.00000 0.00000 75 10 H 1S 0.03336 0.00000 -0.02495 -0.01805 0.04711 76 2S 0.04754 0.00000 -0.01916 0.00763 0.03920 77 11 H 1S -0.01117 0.00000 0.01497 -0.00928 -0.02575 78 2S -0.00823 0.00000 0.01644 -0.02365 -0.01400 79 12 C 1S -0.00201 0.00000 0.00116 0.00388 0.00757 80 2S 0.00124 0.00000 -0.03936 -0.03987 -0.01555 81 2PX -0.00788 0.00000 0.05178 0.04141 -0.01352 82 2PY 0.00011 0.00000 0.00735 0.02295 0.01446 83 2PZ 0.00000 -0.01300 0.00000 0.00000 0.00000 84 3S 0.00781 0.00000 -0.05335 -0.02539 -0.00711 85 3PX -0.01902 0.00000 0.03593 0.01806 -0.02648 86 3PY 0.01683 0.00000 -0.00488 0.02305 0.01581 87 3PZ 0.00000 -0.02937 0.00000 0.00000 0.00000 88 13 C 1S 0.00219 0.00000 0.00161 0.00571 -0.00662 89 2S -0.00472 0.00000 0.00469 0.01608 0.00995 90 2PX 0.01696 0.00000 0.03971 0.00288 0.01766 91 2PY -0.01026 0.00000 0.03472 0.02667 -0.00523 92 2PZ 0.00000 -0.07679 0.00000 0.00000 0.00000 93 3S -0.00188 0.00000 0.02200 -0.01507 0.00773 94 3PX 0.00553 0.00000 0.01398 0.01396 0.01723 95 3PY -0.00243 0.00000 0.01648 0.02683 -0.00190 96 3PZ 0.00000 -0.08609 0.00000 0.00000 0.00000 97 14 H 1S 0.03332 0.00000 -0.02487 0.01806 0.04714 98 2S 0.04747 0.00000 -0.01912 -0.00762 0.03917 99 15 H 1S -0.01113 0.00000 0.01494 0.00931 -0.02573 100 2S -0.00817 0.00000 0.01642 0.02368 -0.01394 101 16 H 1S 0.00128 0.00000 0.03503 0.01164 0.01289 102 2S -0.00120 0.00000 0.02155 -0.00437 0.00362 103 17 C 1S -0.00828 0.00000 0.01406 0.01670 0.00545 104 2S 0.01538 0.00000 -0.00101 -0.01642 0.00722 105 2PX 0.00425 0.00000 -0.03815 -0.00381 -0.03080 106 2PY -0.02879 0.00000 -0.00629 0.03329 -0.01801 107 2PZ 0.00000 -0.00980 0.00000 0.00000 0.00000 108 3S 0.03015 0.00000 -0.00537 -0.00258 0.01306 109 3PX 0.00962 0.00000 -0.01680 0.01035 -0.01098 110 3PY -0.01844 0.00000 -0.00382 0.00175 -0.01352 111 3PZ 0.00000 -0.00775 0.00000 0.00000 0.00000 112 18 C 1S -0.00827 0.00000 0.01403 -0.01670 0.00543 113 2S 0.01537 0.00000 -0.00098 0.01638 0.00724 114 2PX -0.00421 0.00000 0.03816 -0.00385 0.03082 115 2PY -0.02877 0.00000 -0.00628 -0.03324 -0.01801 116 2PZ 0.00000 -0.00979 0.00000 0.00000 0.00000 117 3S 0.03010 0.00000 -0.00537 0.00254 0.01303 118 3PX -0.00959 0.00000 0.01680 0.01032 0.01103 119 3PY -0.01841 0.00000 -0.00379 -0.00170 -0.01348 120 3PZ 0.00000 -0.00772 0.00000 0.00000 0.00000 121 19 H 1S -0.00985 0.00000 -0.02022 -0.00843 -0.01884 122 2S -0.01673 0.00000 -0.01415 -0.00874 -0.01554 123 20 H 1S -0.00986 0.00000 -0.02022 0.00848 -0.01883 124 2S -0.01674 0.00000 -0.01415 0.00878 -0.01554 36 37 38 39 40 36 3PZ 0.19351 37 5 C 1S 0.00000 2.05149 38 2S 0.00000 -0.01679 0.24085 39 2PX 0.00000 0.00256 -0.00353 0.37818 40 2PY 0.00000 -0.00097 0.00852 -0.00717 0.36868 41 2PZ 0.09377 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 -0.24373 0.21534 -0.01878 -0.00225 43 3PX 0.00000 0.00268 -0.00613 0.13517 -0.00114 44 3PY 0.00000 -0.01104 -0.03270 0.00061 0.23168 45 3PZ 0.07628 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 0.01734 -0.03987 0.06430 -0.04515 47 2S 0.00000 -0.03921 0.05232 -0.10864 0.07870 48 2PX 0.00000 -0.06625 0.11439 -0.19338 0.14156 49 2PY 0.00000 0.04234 -0.07086 0.14076 -0.07616 50 2PZ -0.02896 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.02114 0.05290 -0.11753 0.05618 52 3PX 0.00000 -0.00076 0.05328 -0.10792 0.02562 53 3PY 0.00000 0.00200 -0.00196 0.04623 -0.04348 54 3PZ -0.04088 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.00000 -0.00648 0.01342 -0.02369 0.01705 56 2S 0.00000 -0.00514 0.00703 -0.02520 0.02542 57 8 C 1S 0.00000 0.00106 -0.00429 -0.00533 -0.00428 58 2S 0.00000 -0.00412 0.00712 0.01177 0.00644 59 2PX 0.00000 0.00584 -0.01270 -0.02140 -0.01379 60 2PY 0.00000 0.00628 -0.01074 -0.01907 -0.01208 61 2PZ -0.01367 0.00000 0.00000 0.00000 0.00000 62 3S 0.00000 0.01023 -0.00769 -0.00428 0.03023 63 3PX 0.00000 0.00901 -0.01572 -0.01973 -0.02996 64 3PY 0.00000 -0.01271 0.01307 0.01155 -0.00787 65 3PZ -0.02108 0.00000 0.00000 0.00000 0.00000 66 9 C 1S 0.00000 -0.00307 0.00656 0.01254 -0.00096 67 2S 0.00000 0.00656 -0.01319 -0.02444 0.00224 68 2PX 0.00000 -0.01254 0.02442 0.05137 0.00434 69 2PY 0.00000 -0.00098 0.00227 -0.00426 -0.00619 70 2PZ 0.09405 0.00000 0.00000 0.00000 0.00000 71 3S 0.00000 -0.00722 0.01404 -0.01701 0.00359 72 3PX 0.00000 -0.00534 0.00639 0.02249 0.01978 73 3PY 0.00000 -0.01703 0.02693 0.02160 0.00410 74 3PZ 0.07656 0.00000 0.00000 0.00000 0.00000 75 10 H 1S 0.00000 -0.06414 0.10245 -0.01749 -0.24882 76 2S 0.00000 -0.00707 0.02356 -0.01600 -0.16344 77 11 H 1S 0.00000 0.01219 -0.02395 0.03911 -0.00833 78 2S 0.00000 0.01497 -0.01893 0.05200 -0.01680 79 12 C 1S 0.00000 0.00153 -0.00354 -0.00752 -0.00099 80 2S 0.00000 -0.00523 0.00812 0.01517 0.00313 81 2PX 0.00000 0.00753 -0.01270 -0.02716 -0.00680 82 2PY 0.00000 0.00400 -0.00776 -0.01532 -0.00232 83 2PZ -0.02895 0.00000 0.00000 0.00000 0.00000 84 3S 0.00000 0.01125 -0.00961 0.00719 -0.00722 85 3PX 0.00000 -0.00619 0.00359 -0.01179 0.00245 86 3PY 0.00000 0.00805 -0.01182 -0.02324 0.00373 87 3PZ -0.04087 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00000 0.00022 -0.00053 -0.00083 -0.00088 89 2S 0.00000 0.00025 -0.00083 0.00055 0.00112 90 2PX 0.00000 0.00057 -0.00008 -0.00115 -0.00132 91 2PY 0.00000 0.00023 -0.00038 -0.00295 -0.00221 92 2PZ -0.08204 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 -0.01836 0.02228 0.02890 0.01122 94 3PX 0.00000 0.00794 -0.00875 -0.00705 -0.00540 95 3PY 0.00000 0.00368 -0.00402 -0.00960 0.00464 96 3PZ -0.08748 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.00000 0.00477 -0.00954 -0.01767 0.00007 98 2S 0.00000 -0.00223 0.00132 -0.00746 -0.00709 99 15 H 1S 0.00000 0.00294 -0.00416 -0.01038 -0.00351 100 2S 0.00000 0.00653 -0.00872 -0.01860 -0.00447 101 16 H 1S 0.00000 -0.00143 0.00244 0.00393 0.00095 102 2S 0.00000 -0.00355 0.00566 0.00894 0.00226 103 17 C 1S 0.00000 -0.00074 0.00100 0.00180 0.00166 104 2S 0.00000 0.00102 -0.00130 -0.00164 -0.00156 105 2PX 0.00000 0.00068 -0.00063 -0.00286 -0.00160 106 2PY 0.00000 -0.00300 0.00415 0.00729 0.00513 107 2PZ -0.01533 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00819 -0.01520 -0.02115 -0.01921 109 3PX 0.00000 0.00316 -0.00169 -0.00413 0.00423 110 3PY 0.00000 -0.00660 0.01187 0.01585 0.01480 111 3PZ -0.01176 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.00015 0.00062 0.00010 -0.00039 113 2S 0.00000 -0.00019 -0.00152 -0.00124 -0.00096 114 2PX 0.00000 0.00070 -0.00131 -0.00240 -0.00206 115 2PY 0.00000 0.00140 -0.00093 -0.00040 -0.00353 116 2PZ -0.01532 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00222 0.00861 0.00606 0.00548 118 3PX 0.00000 0.00280 -0.00251 -0.00006 0.00301 119 3PY 0.00000 0.00174 -0.00841 -0.00782 -0.00794 120 3PZ -0.01173 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 0.00074 -0.00077 -0.00112 -0.00145 122 2S 0.00000 0.00047 0.00112 -0.00063 0.00199 123 20 H 1S 0.00000 -0.00159 0.00229 0.00370 0.00258 124 2S 0.00000 -0.00171 0.00208 0.00432 0.00163 41 42 43 44 45 41 2PZ 0.25668 42 3S 0.00000 0.24136 43 3PX 0.00000 -0.00715 0.05474 44 3PY 0.00000 -0.02060 0.00381 0.16735 45 3PZ 0.23451 0.00000 0.00000 0.00000 0.21774 46 6 C 1S 0.00000 0.02873 0.00770 0.00198 0.00000 47 2S 0.00000 0.05160 -0.02557 0.04757 0.00000 48 2PX 0.00000 0.10988 -0.07920 0.04238 0.00000 49 2PY 0.00000 -0.08920 0.05377 -0.07672 0.00000 50 2PZ 0.20300 0.00000 0.00000 0.00000 0.18177 51 3S 0.00000 0.03034 -0.02659 0.02327 0.00000 52 3PX 0.00000 0.03940 -0.04621 -0.02036 0.00000 53 3PY 0.00000 -0.01401 0.01403 -0.05096 0.00000 54 3PZ 0.18537 0.00000 0.00000 0.00000 0.16859 55 7 H 1S 0.00000 -0.00242 -0.01919 -0.00390 0.00000 56 2S 0.00000 0.00406 -0.01608 0.01290 0.00000 57 8 C 1S 0.00000 0.01283 -0.00179 0.00924 0.00000 58 2S 0.00000 -0.01423 0.00270 -0.00786 0.00000 59 2PX 0.00000 0.00675 -0.01183 0.00888 0.00000 60 2PY 0.00000 -0.02587 -0.02604 -0.00781 0.00000 61 2PZ 0.01422 0.00000 0.00000 0.00000 0.01418 62 3S 0.00000 -0.02372 -0.00065 0.01249 0.00000 63 3PX 0.00000 -0.00718 -0.00563 -0.01042 0.00000 64 3PY 0.00000 -0.00977 -0.01319 -0.01408 0.00000 65 3PZ 0.01312 0.00000 0.00000 0.00000 0.01449 66 9 C 1S 0.00000 -0.00716 0.00538 -0.01698 0.00000 67 2S 0.00000 0.01395 -0.00645 0.02686 0.00000 68 2PX 0.00000 0.01715 0.02256 -0.02145 0.00000 69 2PY 0.00000 0.00358 -0.01975 0.00400 0.00000 70 2PZ 0.00240 0.00000 0.00000 0.00000 -0.00872 71 3S 0.00000 0.02887 -0.00604 0.01616 0.00000 72 3PX 0.00000 0.00605 0.00895 0.00678 0.00000 73 3PY 0.00000 0.01621 -0.00671 -0.00080 0.00000 74 3PZ -0.00871 0.00000 0.00000 0.00000 -0.01627 75 10 H 1S 0.00000 0.10396 -0.01034 -0.17765 0.00000 76 2S 0.00000 0.02698 -0.00769 -0.10934 0.00000 77 11 H 1S 0.00000 -0.01969 0.02636 0.03116 0.00000 78 2S 0.00000 -0.01892 0.02436 0.01153 0.00000 79 12 C 1S 0.00000 -0.00760 0.00481 -0.00596 0.00000 80 2S 0.00000 0.00324 -0.00255 0.00252 0.00000 81 2PX 0.00000 -0.03260 -0.01503 -0.00803 0.00000 82 2PY 0.00000 -0.00837 -0.00072 -0.00029 0.00000 83 2PZ -0.03666 0.00000 0.00000 0.00000 -0.04090 84 3S 0.00000 -0.00818 -0.00223 -0.00011 0.00000 85 3PX 0.00000 -0.01141 -0.01356 -0.00042 0.00000 86 3PY 0.00000 -0.00604 -0.00496 0.00629 0.00000 87 3PZ -0.04634 0.00000 0.00000 0.00000 -0.04905 88 13 C 1S 0.00000 0.00350 -0.00315 0.00174 0.00000 89 2S 0.00000 0.00836 0.00627 0.00493 0.00000 90 2PX 0.00000 -0.00012 -0.00017 -0.00526 0.00000 91 2PY 0.00000 0.00761 -0.00047 0.00127 0.00000 92 2PZ -0.01132 0.00000 0.00000 0.00000 -0.01130 93 3S 0.00000 0.02190 0.01157 0.00394 0.00000 94 3PX 0.00000 -0.00090 0.00426 -0.00298 0.00000 95 3PY 0.00000 0.00753 -0.00183 0.00792 0.00000 96 3PZ -0.00383 0.00000 0.00000 0.00000 -0.00323 97 14 H 1S 0.00000 0.00158 0.00668 0.00437 0.00000 98 2S 0.00000 0.00132 0.00368 -0.00875 0.00000 99 15 H 1S 0.00000 -0.01740 -0.01310 -0.00269 0.00000 100 2S 0.00000 -0.01424 -0.01067 -0.00147 0.00000 101 16 H 1S 0.00000 0.01007 0.00600 -0.00008 0.00000 102 2S 0.00000 0.00712 0.00463 -0.00135 0.00000 103 17 C 1S 0.00000 0.01155 0.00551 0.00313 0.00000 104 2S 0.00000 -0.01227 -0.00398 -0.00598 0.00000 105 2PX 0.00000 -0.00313 -0.01319 0.00175 0.00000 106 2PY 0.00000 0.02807 0.01529 0.01361 0.00000 107 2PZ 0.04125 0.00000 0.00000 0.00000 0.05339 108 3S 0.00000 -0.02698 -0.01304 -0.01348 0.00000 109 3PX 0.00000 0.00516 -0.00468 0.00626 0.00000 110 3PY 0.00000 0.02199 0.01206 0.01132 0.00000 111 3PZ 0.05200 0.00000 0.00000 0.00000 0.06394 112 18 C 1S 0.00000 -0.02021 0.00054 -0.01021 0.00000 113 2S 0.00000 0.01905 0.00054 0.00761 0.00000 114 2PX 0.00000 -0.01359 0.00924 -0.00964 0.00000 115 2PY 0.00000 -0.03919 -0.00605 -0.01406 0.00000 116 2PZ -0.00193 0.00000 0.00000 0.00000 0.00722 117 3S 0.00000 0.02583 0.00334 0.00471 0.00000 118 3PX 0.00000 -0.00092 0.00855 0.00186 0.00000 119 3PY 0.00000 -0.02228 -0.00722 -0.00486 0.00000 120 3PZ 0.00179 0.00000 0.00000 0.00000 0.01181 121 19 H 1S 0.00000 -0.00761 -0.00757 -0.00069 0.00000 122 2S 0.00000 -0.00751 -0.00463 -0.00054 0.00000 123 20 H 1S 0.00000 0.01132 0.00290 0.00610 0.00000 124 2S 0.00000 0.01130 0.00405 0.00501 0.00000 46 47 48 49 50 46 6 C 1S 2.05146 47 2S -0.01590 0.23716 48 2PX -0.00140 0.00881 0.37404 49 2PY 0.00171 -0.00103 -0.00696 0.36837 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.26220 51 3S -0.25090 0.22850 -0.00583 0.00353 0.00000 52 3PX -0.01241 -0.02586 0.20798 0.03507 0.00000 53 3PY -0.00798 -0.00761 0.03295 0.16321 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.24161 55 7 H 1S 0.01120 -0.02170 0.01491 -0.03772 0.00000 56 2S 0.01311 -0.01545 0.01330 -0.04946 0.00000 57 8 C 1S 0.00043 -0.00062 -0.00156 -0.00009 0.00000 58 2S -0.00101 0.00017 0.00100 -0.00069 0.00000 59 2PX 0.00189 -0.00257 -0.00359 -0.00344 0.00000 60 2PY 0.00238 -0.00454 -0.00435 -0.00495 0.00000 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00386 62 3S 0.00301 0.01628 0.01442 0.00538 0.00000 63 3PX 0.00415 -0.01318 -0.01046 -0.01144 0.00000 64 3PY 0.00061 -0.01086 -0.00825 -0.00600 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00592 66 9 C 1S 0.00153 -0.00523 -0.00753 0.00399 0.00000 67 2S -0.00354 0.00812 0.01271 -0.00775 0.00000 68 2PX 0.00751 -0.01516 -0.02717 0.01528 0.00000 69 2PY -0.00098 0.00310 0.00676 -0.00229 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00000 -0.03674 71 3S -0.00759 0.00321 0.03259 -0.00830 0.00000 72 3PX -0.00480 0.00255 -0.01504 0.00071 0.00000 73 3PY -0.00596 0.00251 0.00800 -0.00025 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04099 75 10 H 1S 0.01201 -0.02411 -0.02154 0.03196 0.00000 76 2S 0.01463 -0.01854 -0.03326 0.03898 0.00000 77 11 H 1S -0.06412 0.10167 -0.22461 -0.11140 0.00000 78 2S -0.00878 0.02638 -0.15008 -0.07417 0.00000 79 12 C 1S -0.00093 0.00118 0.00289 -0.00087 0.00000 80 2S 0.00118 -0.00273 -0.00477 0.00120 0.00000 81 2PX -0.00289 0.00477 0.00871 -0.00427 0.00000 82 2PY -0.00088 0.00121 0.00428 -0.00301 0.00000 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00460 84 3S 0.00999 -0.00647 -0.01289 0.00687 0.00000 85 3PX -0.00600 0.00608 0.01180 -0.00497 0.00000 86 3PY -0.00424 0.00628 0.00625 -0.00366 0.00000 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00393 88 13 C 1S -0.00021 0.00067 0.00056 0.00068 0.00000 89 2S 0.00073 -0.00091 -0.00096 -0.00147 0.00000 90 2PX -0.00072 0.00091 0.00051 0.00245 0.00000 91 2PY -0.00020 0.00082 0.00146 -0.00119 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.04072 93 3S -0.00115 -0.00302 -0.00293 0.00130 0.00000 94 3PX 0.00237 -0.00014 -0.00081 0.00206 0.00000 95 3PY -0.00167 0.00645 0.00572 0.00171 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.05118 97 14 H 1S -0.00161 0.00199 0.00309 -0.00095 0.00000 98 2S -0.00136 0.00020 0.00086 0.00452 0.00000 99 15 H 1S -0.00132 0.00234 0.00397 -0.00201 0.00000 100 2S -0.00154 0.00348 0.00644 -0.00243 0.00000 101 16 H 1S -0.00048 0.00041 -0.00004 0.00145 0.00000 102 2S -0.00075 0.00015 -0.00046 0.00226 0.00000 103 17 C 1S -0.00072 0.00109 0.00094 0.00200 0.00000 104 2S 0.00120 -0.00210 -0.00134 -0.00295 0.00000 105 2PX -0.00253 0.00370 0.00069 0.01003 0.00000 106 2PY -0.00075 0.00158 0.00146 -0.00112 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.01177 108 3S 0.00690 -0.01008 -0.00723 -0.01618 0.00000 109 3PX -0.00462 0.00990 0.00582 0.01655 0.00000 110 3PY -0.00017 0.00192 0.00531 0.00203 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.01896 112 18 C 1S 0.00147 -0.00528 -0.00158 -0.00843 0.00000 113 2S -0.00341 0.00718 0.00139 0.01366 0.00000 114 2PX 0.00509 -0.00911 -0.00213 -0.01915 0.00000 115 2PY 0.00690 -0.01456 -0.00508 -0.02948 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00532 117 3S -0.00594 0.00890 0.01491 0.03309 0.00000 118 3PX -0.00312 0.00334 -0.00220 -0.00373 0.00000 119 3PY 0.00334 -0.00615 -0.00899 -0.02039 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00845 121 19 H 1S -0.00024 -0.00022 0.00007 -0.00022 0.00000 122 2S 0.00001 -0.00095 0.00158 -0.00386 0.00000 123 20 H 1S -0.00171 0.00268 0.00117 0.00482 0.00000 124 2S -0.00191 0.00263 0.00068 0.00553 0.00000 51 52 53 54 55 51 3S 0.26386 52 3PX -0.02055 0.13893 53 3PY -0.00006 0.04063 0.08371 54 3PZ 0.00000 0.00000 0.00000 0.22582 55 7 H 1S -0.01502 0.04147 -0.01177 0.00000 0.22232 56 2S -0.01392 0.02194 -0.01796 0.00000 0.12578 57 8 C 1S -0.01609 -0.00485 -0.00324 0.00000 0.00286 58 2S 0.01647 0.00377 0.00356 0.00000 -0.00374 59 2PX -0.03156 -0.00367 -0.00972 0.00000 0.01049 60 2PY -0.01427 -0.00442 0.00374 0.00000 0.00612 61 2PZ 0.00000 0.00000 0.00000 0.01424 0.00000 62 3S 0.02708 0.00298 0.00280 0.00000 -0.02763 63 3PX -0.02092 0.00196 -0.01165 0.00000 0.01612 64 3PY -0.00974 -0.00342 0.00738 0.00000 0.01358 65 3PZ 0.00000 0.00000 0.00000 0.01708 0.00000 66 9 C 1S 0.01122 0.00617 0.00805 0.00000 -0.00143 67 2S -0.00957 -0.00356 -0.01181 0.00000 0.00244 68 2PX -0.00724 -0.01183 0.02319 0.00000 -0.00393 69 2PY -0.00722 -0.00247 0.00378 0.00000 0.00095 70 2PZ 0.00000 0.00000 0.00000 -0.04644 0.00000 71 3S -0.00819 0.01141 -0.00599 0.00000 0.01008 72 3PX 0.00222 -0.01357 0.00493 0.00000 -0.00600 73 3PY -0.00012 0.00038 0.00632 0.00000 -0.00009 74 3PZ 0.00000 0.00000 0.00000 -0.04915 0.00000 75 10 H 1S -0.01070 0.02066 0.03767 0.00000 -0.00856 76 2S -0.01159 0.00300 0.02717 0.00000 -0.01631 77 11 H 1S 0.11014 -0.15491 -0.07658 0.00000 -0.01914 78 2S 0.03072 -0.09751 -0.04957 0.00000 -0.00670 79 12 C 1S 0.00999 0.00601 -0.00423 0.00000 -0.00048 80 2S -0.00648 -0.00609 0.00627 0.00000 0.00042 81 2PX 0.01288 0.01181 -0.00622 0.00000 0.00003 82 2PY 0.00690 0.00500 -0.00367 0.00000 0.00144 83 2PZ 0.00000 0.00000 0.00000 0.00393 0.00000 84 3S -0.01106 -0.00734 0.00668 0.00000 0.00019 85 3PX 0.00734 0.00712 -0.00232 0.00000 0.00083 86 3PY 0.00671 0.00235 -0.00281 0.00000 -0.00061 87 3PZ 0.00000 0.00000 0.00000 0.00296 0.00000 88 13 C 1S -0.00054 -0.00258 0.00263 0.00000 -0.00160 89 2S -0.00523 -0.00012 -0.00491 0.00000 0.00240 90 2PX 0.00652 -0.00084 0.00435 0.00000 -0.00460 91 2PY -0.00734 0.00081 -0.00483 0.00000 0.00236 92 2PZ 0.00000 0.00000 0.00000 0.05155 0.00000 93 3S -0.00731 -0.00265 0.00050 0.00000 0.00871 94 3PX 0.00335 0.00023 -0.00076 0.00000 -0.00697 95 3PY -0.00078 0.00052 -0.00157 0.00000 -0.00171 96 3PZ 0.00000 0.00000 0.00000 0.06154 0.00000 97 14 H 1S 0.00172 0.00196 -0.00549 0.00000 -0.00019 98 2S 0.00394 0.00313 0.00245 0.00000 -0.00227 99 15 H 1S 0.00266 0.00397 -0.00079 0.00000 0.00014 100 2S 0.00390 0.00564 -0.00296 0.00000 0.00016 101 16 H 1S 0.00019 -0.00084 -0.00061 0.00000 -0.00198 102 2S 0.00224 -0.00141 0.00197 0.00000 -0.00291 103 17 C 1S 0.00405 0.00037 0.00149 0.00000 -0.00029 104 2S -0.00125 -0.00093 -0.00148 0.00000 -0.00030 105 2PX 0.01193 -0.00120 0.01874 0.00000 -0.00403 106 2PY 0.00026 0.00190 -0.00576 0.00000 0.00221 107 2PZ 0.00000 0.00000 0.00000 0.01522 0.00000 108 3S -0.00911 -0.00046 -0.00814 0.00000 -0.00094 109 3PX 0.00925 -0.00106 0.01282 0.00000 -0.00742 110 3PY 0.00328 0.00139 0.00033 0.00000 0.00246 111 3PZ 0.00000 0.00000 0.00000 0.02229 0.00000 112 18 C 1S 0.01308 0.01323 -0.00106 0.00000 0.00447 113 2S -0.01095 -0.01243 0.00330 0.00000 -0.00782 114 2PX -0.00740 0.00992 -0.02154 0.00000 0.01255 115 2PY 0.00255 0.01496 -0.01337 0.00000 0.01486 116 2PZ 0.00000 0.00000 0.00000 -0.00975 0.00000 117 3S -0.00725 -0.00221 0.01528 0.00000 -0.00091 118 3PX 0.00141 0.00089 -0.01082 0.00000 -0.00058 119 3PY -0.00198 0.00054 -0.01039 0.00000 -0.00040 120 3PZ 0.00000 0.00000 0.00000 -0.01134 0.00000 121 19 H 1S -0.00018 -0.00017 0.00398 0.00000 0.00210 122 2S 0.00264 0.00401 0.00114 0.00000 0.00887 123 20 H 1S 0.00611 -0.00034 0.00515 0.00000 -0.00178 124 2S 0.00572 -0.00013 0.00463 0.00000 -0.00119 56 57 58 59 60 56 2S 0.07954 57 8 C 1S 0.00598 2.05188 58 2S -0.00748 -0.01700 0.24388 59 2PX 0.01907 -0.00016 -0.00254 0.39562 60 2PY 0.01067 0.00345 -0.01049 -0.00416 0.35950 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S -0.02155 -0.24624 0.21449 0.00782 0.00367 63 3PX 0.01483 0.01243 -0.00686 0.15857 -0.04193 64 3PY 0.00903 -0.01084 0.03684 -0.01981 0.21500 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S -0.00355 -0.00238 0.00399 0.00011 -0.00725 67 2S 0.00566 0.00471 -0.01100 0.00092 0.01349 68 2PX -0.00894 0.00025 -0.00001 -0.02460 -0.00653 69 2PY 0.00224 0.00680 -0.01113 -0.00030 0.02218 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.00712 -0.00634 0.02103 -0.02596 0.04635 72 3PX -0.00463 0.00664 -0.00939 -0.00651 0.00090 73 3PY -0.00137 -0.00406 0.01654 -0.00610 0.02047 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S -0.01635 0.00358 -0.00473 0.00903 0.00819 76 2S -0.01615 0.00720 -0.00975 0.01756 0.01437 77 11 H 1S -0.00743 -0.00065 0.00185 -0.00170 0.00052 78 2S -0.00220 -0.00164 0.00333 -0.00373 0.00117 79 12 C 1S -0.00075 -0.00381 0.00672 0.00793 -0.00865 80 2S 0.00015 0.00617 -0.00942 -0.01485 0.01923 81 2PX 0.00045 -0.00575 0.01138 0.01330 -0.00958 82 2PY 0.00225 0.01351 -0.02570 -0.03013 0.02826 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S 0.00225 0.01662 -0.04413 -0.01895 0.01452 85 3PX 0.00140 -0.00828 0.02550 0.02276 0.01525 86 3PY 0.00196 0.01655 -0.03177 -0.02560 0.02750 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S -0.00212 0.01771 -0.04025 -0.07234 0.02937 89 2S 0.00401 -0.03887 0.05327 0.12486 -0.05086 90 2PX -0.00681 0.07119 -0.12102 -0.23283 0.10230 91 2PY 0.00362 -0.03955 0.06547 0.13469 -0.03507 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00791 -0.00036 0.06163 0.11553 0.01504 94 3PX -0.00729 0.01244 -0.05663 -0.10703 -0.00691 95 3PY 0.00205 0.00348 -0.00226 0.04968 -0.02401 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.00000 -0.00111 0.00054 -0.00252 -0.00429 98 2S -0.00331 -0.00224 0.00495 -0.00420 -0.00049 99 15 H 1S 0.00047 -0.00715 0.01413 0.02463 -0.01386 100 2S 0.00073 -0.00530 0.00949 0.02664 -0.02546 101 16 H 1S -0.00291 0.01019 -0.02095 -0.04438 0.00279 102 2S -0.00485 0.01015 -0.01448 -0.06380 0.00586 103 17 C 1S 0.00106 0.01367 -0.03024 0.01278 -0.06346 104 2S -0.00332 -0.02932 0.04216 -0.02175 0.10716 105 2PX -0.00169 -0.02768 0.04481 -0.01454 0.11513 106 2PY 0.00002 0.06259 -0.10547 0.05285 -0.24304 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.00217 0.01205 0.02557 -0.00070 0.12555 109 3PX -0.00389 0.00222 -0.00493 -0.00519 0.03710 110 3PY -0.00233 0.00679 -0.03663 0.00141 -0.12378 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S -0.00257 -0.00493 0.00922 -0.01203 0.00864 113 2S 0.00333 0.00941 -0.01668 0.02629 -0.01555 114 2PX 0.00217 0.01147 -0.01844 0.01726 -0.04007 115 2PY 0.00779 -0.01007 0.01919 -0.02715 -0.00028 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00334 0.00962 -0.03263 0.03531 -0.05355 118 3PX -0.00435 0.01356 -0.02560 0.01890 -0.05057 119 3PY 0.00463 -0.00488 0.01684 -0.00402 0.02805 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00803 -0.00835 0.01435 -0.01417 0.02539 122 2S 0.00838 -0.00747 0.01210 -0.02084 0.02419 123 20 H 1S -0.00322 0.00982 -0.01915 -0.00256 -0.04231 124 2S -0.00113 0.01045 -0.01579 -0.00557 -0.05314 61 62 63 64 65 61 2PZ 0.26565 62 3S 0.00000 0.25008 63 3PX 0.00000 -0.00828 0.08574 64 3PY 0.00000 0.02992 -0.03932 0.16212 65 3PZ 0.23272 0.00000 0.00000 0.00000 0.20799 66 9 C 1S 0.00000 0.00114 0.00810 -0.00085 0.00000 67 2S 0.00000 0.01198 0.00121 -0.01929 0.00000 68 2PX 0.00000 -0.00913 -0.01910 0.00594 0.00000 69 2PY 0.00000 -0.04724 -0.00246 0.01527 0.00000 70 2PZ -0.09650 0.00000 0.00000 0.00000 -0.10485 71 3S 0.00000 0.03840 -0.01357 0.01370 0.00000 72 3PX 0.00000 -0.00615 -0.01176 0.00047 0.00000 73 3PY 0.00000 -0.01006 -0.00620 0.02595 0.00000 74 3PZ -0.10960 0.00000 0.00000 0.00000 -0.11466 75 10 H 1S 0.00000 -0.02600 0.01350 0.01377 0.00000 76 2S 0.00000 -0.01787 0.01279 0.00948 0.00000 77 11 H 1S 0.00000 0.00088 0.00102 0.00173 0.00000 78 2S 0.00000 -0.00128 0.00252 0.00477 0.00000 79 12 C 1S 0.00000 0.00089 0.00042 -0.00781 0.00000 80 2S 0.00000 -0.04131 -0.01367 0.03926 0.00000 81 2PX 0.00000 0.01926 0.01749 0.00551 0.00000 82 2PY 0.00000 -0.05023 -0.02536 0.04294 0.00000 83 2PZ -0.01375 0.00000 0.00000 0.00000 -0.02612 84 3S 0.00000 -0.06551 -0.00759 0.02390 0.00000 85 3PX 0.00000 0.02245 0.01085 0.02732 0.00000 86 3PY 0.00000 -0.03261 -0.01906 0.01974 0.00000 87 3PZ -0.03378 0.00000 0.00000 0.00000 -0.04217 88 13 C 1S 0.00000 0.03531 -0.01101 -0.00519 0.00000 89 2S 0.00000 0.04132 0.05112 -0.04117 0.00000 90 2PX 0.00000 -0.10453 -0.10044 0.01202 0.00000 91 2PY 0.00000 0.09876 0.06926 -0.07288 0.00000 92 2PZ 0.19672 0.00000 0.00000 0.00000 0.17355 93 3S 0.00000 0.02741 0.02988 0.01319 0.00000 94 3PX 0.00000 -0.03672 -0.03520 -0.04669 0.00000 95 3PY 0.00000 0.01636 0.02716 -0.05149 0.00000 96 3PZ 0.17626 0.00000 0.00000 0.00000 0.15885 97 14 H 1S 0.00000 0.03403 -0.00180 -0.01350 0.00000 98 2S 0.00000 0.02090 -0.00506 0.00293 0.00000 99 15 H 1S 0.00000 0.01040 0.01962 0.00461 0.00000 100 2S 0.00000 0.01291 0.02073 -0.01421 0.00000 101 16 H 1S 0.00000 -0.00954 -0.01561 -0.04906 0.00000 102 2S 0.00000 -0.00741 -0.02610 -0.02367 0.00000 103 17 C 1S 0.00000 0.03258 0.01586 -0.02697 0.00000 104 2S 0.00000 0.01430 -0.04011 0.07082 0.00000 105 2PX 0.00000 0.09049 -0.05901 0.09621 0.00000 106 2PY 0.00000 -0.10540 0.03027 -0.17103 0.00000 107 2PZ 0.06182 0.00000 0.00000 0.00000 0.03694 108 3S 0.00000 -0.00818 -0.02715 0.07426 0.00000 109 3PX 0.00000 0.01719 -0.03241 0.02645 0.00000 110 3PY 0.00000 -0.03609 -0.00677 -0.07729 0.00000 111 3PZ 0.03561 0.00000 0.00000 0.00000 0.01667 112 18 C 1S 0.00000 -0.00199 0.00332 0.00745 0.00000 113 2S 0.00000 -0.03034 0.01200 -0.02661 0.00000 114 2PX 0.00000 -0.07860 0.03630 -0.04091 0.00000 115 2PY 0.00000 0.02072 0.02232 0.00173 0.00000 116 2PZ -0.02124 0.00000 0.00000 0.00000 -0.04172 117 3S 0.00000 -0.03720 0.01343 -0.04683 0.00000 118 3PX 0.00000 -0.04507 0.02093 -0.04385 0.00000 119 3PY 0.00000 0.02117 0.01796 0.01363 0.00000 120 3PZ -0.04045 0.00000 0.00000 0.00000 -0.05606 121 19 H 1S 0.00000 0.03133 0.00200 0.01503 0.00000 122 2S 0.00000 0.02388 -0.00323 0.01687 0.00000 123 20 H 1S 0.00000 -0.01766 -0.03332 -0.02550 0.00000 124 2S 0.00000 -0.01071 -0.01668 -0.03397 0.00000 66 67 68 69 70 66 9 C 1S 2.05149 67 2S -0.01679 0.24086 68 2PX -0.00254 0.00346 0.37822 69 2PY -0.00098 0.00854 0.00712 0.36871 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.25668 71 3S -0.24377 0.21535 0.01883 -0.00216 0.00000 72 3PX -0.00266 0.00621 0.13520 0.00101 0.00000 73 3PY -0.01106 -0.03268 -0.00071 0.23174 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.23451 75 10 H 1S 0.00477 -0.00954 0.01766 0.00010 0.00000 76 2S -0.00222 0.00131 0.00747 -0.00708 0.00000 77 11 H 1S 0.00294 -0.00416 0.01039 -0.00349 0.00000 78 2S 0.00653 -0.00872 0.01860 -0.00443 0.00000 79 12 C 1S 0.01733 -0.03984 -0.06422 -0.04522 0.00000 80 2S -0.03918 0.05227 0.10849 0.07882 0.00000 81 2PX 0.06617 -0.11425 -0.19302 -0.14170 0.00000 82 2PY 0.04241 -0.07099 -0.14089 -0.07657 0.00000 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.20277 84 3S 0.02115 0.05288 0.11748 0.05636 0.00000 85 3PX 0.00077 -0.05329 -0.10788 -0.02575 0.00000 86 3PY 0.00200 -0.00201 -0.04629 -0.04358 0.00000 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.18514 88 13 C 1S -0.00308 0.00593 0.00725 0.01033 0.00000 89 2S 0.00604 -0.00757 -0.01434 -0.02111 0.00000 90 2PX -0.00378 0.00899 0.01239 0.00786 0.00000 91 2PY -0.01222 0.02474 0.02869 0.03809 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00787 93 3S 0.00003 -0.03909 -0.01919 -0.02433 0.00000 94 3PX -0.00071 0.02410 0.02205 -0.00624 0.00000 95 3PY -0.01143 0.03017 0.02627 0.03702 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02981 97 14 H 1S -0.06414 0.10245 0.01789 -0.24879 0.00000 98 2S -0.00707 0.02356 0.01624 -0.16340 0.00000 99 15 H 1S 0.01219 -0.02394 -0.03910 -0.00837 0.00000 100 2S 0.01497 -0.01891 -0.05198 -0.01687 0.00000 101 16 H 1S -0.00649 0.01342 0.02368 0.01710 0.00000 102 2S -0.00514 0.00703 0.02518 0.02546 0.00000 103 17 C 1S 0.00015 0.00062 -0.00011 -0.00039 0.00000 104 2S -0.00019 -0.00152 0.00124 -0.00096 0.00000 105 2PX -0.00071 0.00132 -0.00240 0.00207 0.00000 106 2PY 0.00140 -0.00093 0.00039 -0.00353 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00195 108 3S 0.00221 0.00862 -0.00606 0.00550 0.00000 109 3PX -0.00280 0.00251 -0.00006 -0.00301 0.00000 110 3PY 0.00174 -0.00841 0.00781 -0.00795 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00178 112 18 C 1S -0.00074 0.00100 -0.00181 0.00166 0.00000 113 2S 0.00102 -0.00130 0.00164 -0.00156 0.00000 114 2PX -0.00067 0.00062 -0.00286 0.00158 0.00000 115 2PY -0.00300 0.00415 -0.00730 0.00512 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.04127 117 3S 0.00820 -0.01522 0.02116 -0.01919 0.00000 118 3PX -0.00314 0.00166 -0.00409 -0.00427 0.00000 119 3PY -0.00660 0.01188 -0.01587 0.01477 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.05202 121 19 H 1S -0.00159 0.00229 -0.00370 0.00257 0.00000 122 2S -0.00171 0.00208 -0.00432 0.00162 0.00000 123 20 H 1S 0.00074 -0.00077 0.00112 -0.00144 0.00000 124 2S 0.00046 0.00112 0.00062 0.00200 0.00000 71 72 73 74 75 71 3S 0.24143 72 3PX 0.00725 0.05476 73 3PY -0.02052 -0.00394 0.16743 74 3PZ 0.00000 0.00000 0.00000 0.21774 75 10 H 1S 0.00159 -0.00670 0.00437 0.00000 0.22224 76 2S 0.00130 -0.00367 -0.00877 0.00000 0.12712 77 11 H 1S -0.01740 0.01310 -0.00267 0.00000 -0.02148 78 2S -0.01423 0.01066 -0.00144 0.00000 -0.00922 79 12 C 1S 0.02874 -0.00771 0.00195 0.00000 -0.00161 80 2S 0.05158 0.02548 0.04763 0.00000 0.00198 81 2PX -0.10984 -0.07910 -0.04246 0.00000 -0.00308 82 2PY -0.08935 -0.05380 -0.07689 0.00000 -0.00095 83 2PZ 0.00000 0.00000 0.00000 0.18155 0.00000 84 3S 0.03031 0.02657 0.02334 0.00000 0.00171 85 3PX -0.03944 -0.04626 0.02031 0.00000 -0.00195 86 3PY -0.01405 -0.01402 -0.05097 0.00000 -0.00549 87 3PZ 0.00000 0.00000 0.00000 0.16837 0.00000 88 13 C 1S -0.00054 0.00652 0.00843 0.00000 0.00051 89 2S -0.03751 -0.00723 -0.03730 0.00000 -0.00072 90 2PX 0.00319 0.01714 -0.00959 0.00000 0.00097 91 2PY 0.02885 0.02142 0.04257 0.00000 0.00005 92 2PZ 0.00000 0.00000 0.00000 -0.02570 0.00000 93 3S -0.05071 -0.00757 -0.02685 0.00000 0.00299 94 3PX 0.00960 0.01657 -0.02278 0.00000 -0.00055 95 3PY 0.02083 0.01748 0.02193 0.00000 -0.00475 96 3PZ 0.00000 0.00000 0.00000 -0.04372 0.00000 97 14 H 1S 0.10393 0.01061 -0.17766 0.00000 0.00051 98 2S 0.02697 0.00784 -0.10934 0.00000 0.01023 99 15 H 1S -0.01974 -0.02640 0.03109 0.00000 -0.00125 100 2S -0.01897 -0.02438 0.01146 0.00000 -0.00202 101 16 H 1S -0.00240 0.01922 -0.00387 0.00000 -0.00019 102 2S 0.00408 0.01608 0.01294 0.00000 0.00000 103 17 C 1S -0.02022 -0.00052 -0.01022 0.00000 -0.00123 104 2S 0.01907 -0.00056 0.00762 0.00000 0.00121 105 2PX 0.01362 0.00922 0.00966 0.00000 0.00238 106 2PY -0.03921 0.00609 -0.01405 0.00000 -0.00422 107 2PZ 0.00000 0.00000 0.00000 0.00721 0.00000 108 3S 0.02585 -0.00336 0.00472 0.00000 0.00762 109 3PX 0.00092 0.00854 -0.00185 0.00000 -0.00139 110 3PY -0.02229 0.00724 -0.00485 0.00000 -0.00651 111 3PZ 0.00000 0.00000 0.00000 0.01180 0.00000 112 18 C 1S 0.01155 -0.00551 0.00312 0.00000 -0.00150 113 2S -0.01227 0.00398 -0.00597 0.00000 0.00268 114 2PX 0.00311 -0.01318 -0.00179 0.00000 -0.00143 115 2PY 0.02807 -0.01532 0.01358 0.00000 -0.00297 116 2PZ 0.00000 0.00000 0.00000 0.05342 0.00000 117 3S -0.02697 0.01304 -0.01345 0.00000 0.00488 118 3PX -0.00520 -0.00465 -0.00629 0.00000 -0.00449 119 3PY 0.02197 -0.01208 0.01128 0.00000 -0.00099 120 3PZ 0.00000 0.00000 0.00000 0.06397 0.00000 121 19 H 1S 0.01131 -0.00290 0.00609 0.00000 0.00021 122 2S 0.01129 -0.00405 0.00499 0.00000 -0.00211 123 20 H 1S -0.00762 0.00757 -0.00068 0.00000 -0.00130 124 2S -0.00752 0.00463 -0.00053 0.00000 -0.00118 76 77 78 79 80 76 2S 0.08151 77 11 H 1S -0.00926 0.22355 78 2S -0.00390 0.13062 0.08377 79 12 C 1S -0.00136 -0.00132 -0.00155 2.05146 80 2S 0.00019 0.00234 0.00349 -0.01590 0.23717 81 2PX -0.00085 -0.00398 -0.00644 0.00139 -0.00879 82 2PY 0.00452 -0.00202 -0.00244 0.00169 -0.00098 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S 0.00394 0.00266 0.00391 -0.25091 0.22848 85 3PX -0.00313 -0.00397 -0.00563 0.01243 0.02585 86 3PY 0.00245 -0.00080 -0.00297 -0.00796 -0.00762 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00018 -0.00040 -0.00070 0.01520 -0.03407 89 2S 0.00151 0.00045 0.00040 -0.03458 0.04529 90 2PX -0.00069 -0.00023 -0.00008 -0.00176 0.00138 91 2PY -0.00251 -0.00103 -0.00173 0.07258 -0.12318 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00015 0.00075 0.00201 0.02442 0.04886 94 3PX -0.00018 0.00017 0.00037 -0.00297 -0.02766 95 3PY -0.00270 -0.00207 -0.00399 0.00608 -0.04543 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.01023 -0.00126 -0.00203 0.01201 -0.02410 98 2S 0.01154 -0.00203 -0.00099 0.01462 -0.01853 99 15 H 1S -0.00202 -0.00180 -0.00305 -0.06412 0.10167 100 2S -0.00097 -0.00306 -0.00444 -0.00878 0.02638 101 16 H 1S -0.00227 0.00014 0.00016 0.01120 -0.02171 102 2S -0.00331 0.00047 0.00073 0.01311 -0.01546 103 17 C 1S -0.00136 -0.00111 -0.00149 0.00147 -0.00528 104 2S 0.00139 0.00161 0.00254 -0.00341 0.00718 105 2PX 0.00416 -0.00358 -0.00581 -0.00510 0.00913 106 2PY -0.00619 -0.00012 -0.00171 0.00689 -0.01455 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00905 0.00484 0.00652 -0.00596 0.00892 109 3PX 0.00212 -0.00553 -0.00840 0.00312 -0.00333 110 3PY -0.00864 -0.00234 -0.00262 0.00335 -0.00617 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S -0.00405 0.00341 0.00728 -0.00072 0.00109 113 2S 0.00572 -0.00443 -0.00898 0.00121 -0.00210 114 2PX -0.00440 0.00558 0.01071 0.00253 -0.00370 115 2PY -0.00811 0.01072 0.02005 -0.00075 0.00158 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00545 -0.01775 -0.01743 0.00692 -0.01010 118 3PX -0.00375 0.00564 0.00465 0.00463 -0.00991 119 3PY -0.00104 0.01074 0.01207 -0.00017 0.00192 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00009 0.00006 0.00131 -0.00171 0.00268 122 2S -0.00290 0.00026 0.00224 -0.00191 0.00263 123 20 H 1S -0.00182 -0.00169 -0.00353 -0.00024 -0.00021 124 2S -0.00216 -0.00177 -0.00338 0.00000 -0.00095 81 82 83 84 85 81 2PX 0.37399 82 2PY 0.00694 0.36849 83 2PZ 0.00000 0.00000 0.26220 84 3S 0.00577 0.00348 0.00000 0.26385 85 3PX 0.20810 -0.03499 0.00000 0.02048 0.13908 86 3PY -0.03292 0.16309 0.00000 -0.00011 -0.04058 87 3PZ 0.00000 0.00000 0.24159 0.00000 0.00000 88 13 C 1S 0.00305 -0.07285 0.00000 0.02089 -0.00030 89 2S -0.00646 0.12424 0.00000 0.04731 -0.03056 90 2PX 0.00945 0.01089 0.00000 0.02384 -0.03384 91 2PY 0.00935 -0.28280 0.00000 -0.13489 0.01361 92 2PZ 0.00000 0.00000 0.13002 0.00000 0.00000 93 3S 0.00628 0.15204 0.00000 0.03061 -0.01580 94 3PX -0.02858 -0.01291 0.00000 -0.01052 -0.05076 95 3PY -0.01708 -0.13646 0.00000 -0.04165 -0.01079 96 3PZ 0.00000 0.00000 0.10266 0.00000 0.00000 97 14 H 1S 0.02149 0.03200 0.00000 -0.01071 -0.02070 98 2S 0.03320 0.03904 0.00000 -0.01162 -0.00302 99 15 H 1S 0.22473 -0.11116 0.00000 0.11013 0.15501 100 2S 0.15016 -0.07399 0.00000 0.03072 0.09757 101 16 H 1S -0.01485 -0.03774 0.00000 -0.01496 -0.04148 102 2S -0.01323 -0.04948 0.00000 -0.01389 -0.02193 103 17 C 1S 0.00159 -0.00843 0.00000 0.01310 -0.01323 104 2S -0.00140 0.01366 0.00000 -0.01097 0.01243 105 2PX -0.00216 0.01917 0.00000 0.00741 0.00991 106 2PY 0.00511 -0.02944 0.00000 0.00260 -0.01494 107 2PZ 0.00000 0.00000 -0.00532 0.00000 0.00000 108 3S -0.01497 0.03309 0.00000 -0.00725 0.00218 109 3PX -0.00220 0.00376 0.00000 -0.00139 0.00088 110 3PY 0.00903 -0.02038 0.00000 -0.00197 -0.00051 111 3PZ 0.00000 0.00000 -0.00845 0.00000 0.00000 112 18 C 1S -0.00095 0.00200 0.00000 0.00406 -0.00038 113 2S 0.00135 -0.00295 0.00000 -0.00126 0.00094 114 2PX 0.00070 -0.01003 0.00000 -0.01195 -0.00117 115 2PY -0.00146 -0.00113 0.00000 0.00026 -0.00191 116 2PZ 0.00000 0.00000 0.01178 0.00000 0.00000 117 3S 0.00727 -0.01618 0.00000 -0.00913 0.00049 118 3PX 0.00585 -0.01654 0.00000 -0.00925 -0.00104 119 3PY -0.00532 0.00202 0.00000 0.00330 -0.00141 120 3PZ 0.00000 0.00000 0.01896 0.00000 0.00000 121 19 H 1S -0.00117 0.00482 0.00000 0.00612 0.00033 122 2S -0.00069 0.00553 0.00000 0.00573 0.00012 123 20 H 1S -0.00007 -0.00022 0.00000 -0.00016 0.00016 124 2S -0.00158 -0.00386 0.00000 0.00267 -0.00401 86 87 88 89 90 86 3PY 0.08357 87 3PZ 0.00000 0.22580 88 13 C 1S -0.00417 0.00000 2.05159 89 2S 0.04399 0.00000 -0.01652 0.24102 90 2PX 0.02521 0.00000 0.00136 -0.00893 0.37942 91 2PY -0.13120 0.00000 -0.00041 -0.00100 -0.00692 92 2PZ 0.00000 0.10719 0.00000 0.00000 0.00000 93 3S 0.05028 0.00000 -0.25088 0.21929 0.00720 94 3PX 0.00864 0.00000 0.01056 0.03264 0.20451 95 3PY -0.05692 0.00000 0.01024 0.00817 0.03952 96 3PZ 0.00000 0.08422 0.00000 0.00000 0.00000 97 14 H 1S 0.03764 0.00000 -0.00705 0.01395 -0.00118 98 2S 0.02716 0.00000 -0.00546 0.00761 -0.00733 99 15 H 1S -0.07641 0.00000 0.01146 -0.02169 -0.01754 100 2S -0.04945 0.00000 0.01345 -0.01612 -0.01660 101 16 H 1S -0.01178 0.00000 -0.06419 0.10276 0.21683 102 2S -0.01796 0.00000 -0.00776 0.02385 0.14309 103 17 C 1S -0.00106 0.00000 -0.00262 0.00700 -0.00633 104 2S 0.00330 0.00000 0.00564 -0.01243 0.01179 105 2PX 0.02157 0.00000 0.00874 -0.01799 0.02010 106 2PY -0.01334 0.00000 -0.00886 0.01857 -0.02784 107 2PZ 0.00000 -0.00975 0.00000 0.00000 0.00000 108 3S 0.01527 0.00000 0.00338 0.00153 0.02034 109 3PX 0.01084 0.00000 0.00875 -0.01451 0.02056 110 3PY -0.01037 0.00000 0.00123 -0.00471 -0.01476 111 3PZ 0.00000 -0.01133 0.00000 0.00000 0.00000 112 18 C 1S 0.00150 0.00000 0.00189 -0.00399 0.00637 113 2S -0.00148 0.00000 -0.00487 0.00840 -0.01307 114 2PX -0.01874 0.00000 -0.00673 0.01229 -0.01994 115 2PY -0.00578 0.00000 0.00241 -0.00292 0.00769 116 2PZ 0.00000 0.01522 0.00000 0.00000 0.00000 117 3S -0.00814 0.00000 -0.00326 0.00361 -0.01966 118 3PX -0.01282 0.00000 -0.00232 0.00571 -0.01034 119 3PY 0.00032 0.00000 -0.00097 0.00335 0.00382 120 3PZ 0.00000 0.02229 0.00000 0.00000 0.00000 121 19 H 1S 0.00515 0.00000 0.00303 -0.00448 0.00903 122 2S 0.00464 0.00000 0.00444 -0.00700 0.01253 123 20 H 1S 0.00399 0.00000 0.00267 -0.00533 0.00606 124 2S 0.00114 0.00000 -0.00152 0.00200 0.00684 91 92 93 94 95 91 2PY 0.37184 92 2PZ 0.00000 0.25187 93 3S -0.02547 0.00000 0.25660 94 3PX 0.04871 0.00000 0.01618 0.14043 95 3PY 0.17377 0.00000 -0.01150 0.05156 0.09414 96 3PZ 0.00000 0.22757 0.00000 0.00000 0.00000 97 14 H 1S -0.03055 0.00000 0.00307 0.01522 -0.01814 98 2S -0.03617 0.00000 0.00873 -0.00046 -0.02430 99 15 H 1S 0.03816 0.00000 -0.02505 -0.03742 0.01092 100 2S 0.05174 0.00000 -0.02307 -0.01895 0.01851 101 16 H 1S 0.12550 0.00000 0.09708 0.15660 0.08895 102 2S 0.07818 0.00000 0.02191 0.09551 0.05434 103 17 C 1S 0.00961 0.00000 -0.02411 0.01835 0.00955 104 2S -0.01753 0.00000 0.03164 -0.02548 -0.01905 105 2PX -0.02544 0.00000 -0.00066 -0.01261 -0.01052 106 2PY 0.02760 0.00000 -0.02327 0.02013 0.03742 107 2PZ 0.00000 0.00334 0.00000 0.00000 0.00000 108 3S -0.02592 0.00000 0.04203 -0.01869 -0.02050 109 3PX -0.00777 0.00000 -0.00577 0.00054 0.00293 110 3PY 0.00741 0.00000 -0.01720 0.00261 0.01350 111 3PZ 0.00000 -0.01343 0.00000 0.00000 0.00000 112 18 C 1S -0.00460 0.00000 -0.00766 0.00355 -0.00146 113 2S 0.00871 0.00000 0.00923 -0.00529 0.00832 114 2PX 0.01682 0.00000 0.02431 -0.00996 -0.00050 115 2PY -0.00103 0.00000 -0.02408 0.01769 -0.01010 116 2PZ 0.00000 -0.05969 0.00000 0.00000 0.00000 117 3S 0.01805 0.00000 0.00065 -0.00385 0.01249 118 3PX 0.02210 0.00000 0.00422 0.00089 0.01090 119 3PY 0.00447 0.00000 -0.00946 0.00909 -0.00170 120 3PZ 0.00000 -0.06640 0.00000 0.00000 0.00000 121 19 H 1S -0.00624 0.00000 -0.01754 0.01004 -0.00354 122 2S -0.00907 0.00000 -0.01428 0.00831 -0.00504 123 20 H 1S -0.00835 0.00000 0.00079 -0.00256 0.00636 124 2S 0.00025 0.00000 -0.00317 0.00765 0.00984 96 97 98 99 100 96 3PZ 0.20925 97 14 H 1S 0.00000 0.22224 98 2S 0.00000 0.12711 0.08150 99 15 H 1S 0.00000 -0.02148 -0.00926 0.22355 100 2S 0.00000 -0.00922 -0.00390 0.13061 0.08376 101 16 H 1S 0.00000 -0.00856 -0.01632 -0.01915 -0.00672 102 2S 0.00000 -0.01634 -0.01615 -0.00744 -0.00221 103 17 C 1S 0.00000 -0.00150 -0.00405 0.00341 0.00728 104 2S 0.00000 0.00268 0.00573 -0.00443 -0.00898 105 2PX 0.00000 0.00143 0.00440 -0.00559 -0.01073 106 2PY 0.00000 -0.00297 -0.00810 0.01072 0.02004 107 2PZ -0.00755 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00487 0.00544 -0.01776 -0.01744 109 3PX 0.00000 0.00449 0.00375 -0.00565 -0.00466 110 3PY 0.00000 -0.00098 -0.00103 0.01074 0.01207 111 3PZ -0.02061 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 -0.00123 -0.00136 -0.00112 -0.00149 113 2S 0.00000 0.00121 0.00139 0.00161 0.00254 114 2PX 0.00000 -0.00237 -0.00414 0.00358 0.00581 115 2PY 0.00000 -0.00423 -0.00620 -0.00012 -0.00171 116 2PZ -0.06810 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00762 0.00905 0.00486 0.00653 118 3PX 0.00000 0.00140 -0.00210 0.00554 0.00840 119 3PY 0.00000 -0.00651 -0.00864 -0.00234 -0.00262 120 3PZ -0.07309 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 -0.00130 -0.00183 -0.00169 -0.00353 122 2S 0.00000 -0.00119 -0.00216 -0.00178 -0.00338 123 20 H 1S 0.00000 0.00021 0.00009 0.00006 0.00130 124 2S 0.00000 -0.00211 -0.00291 0.00026 0.00224 101 102 103 104 105 101 16 H 1S 0.22233 102 2S 0.12578 0.07953 103 17 C 1S 0.00447 -0.00258 2.05174 104 2S -0.00782 0.00334 -0.01668 0.23878 105 2PX -0.01257 -0.00217 0.00577 -0.01495 0.38005 106 2PY 0.01484 0.00778 -0.00236 -0.00062 0.01172 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.00094 0.00332 -0.24355 0.22402 -0.00643 109 3PX 0.00057 0.00435 0.00896 0.01608 0.16710 110 3PY -0.00039 0.00464 0.00810 0.02623 0.04153 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S -0.00029 0.00106 0.01843 -0.04148 0.08078 113 2S -0.00030 -0.00331 -0.04148 0.05573 -0.13835 114 2PX 0.00403 0.00169 -0.08077 0.13834 -0.28769 115 2PY 0.00221 0.00001 -0.00220 0.00328 -0.01634 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S -0.00093 -0.00216 0.02514 0.05020 -0.13577 118 3PX 0.00742 0.00389 0.00058 0.04118 -0.11938 119 3PY 0.00246 -0.00234 -0.00501 -0.01880 -0.00573 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S -0.00179 -0.00322 0.01223 -0.02460 0.03574 122 2S -0.00119 -0.00113 0.01594 -0.02088 0.04898 123 20 H 1S 0.00210 0.00803 -0.06647 0.10605 0.14754 124 2S 0.00886 0.00837 -0.00898 0.02687 0.09497 106 107 108 109 110 106 2PY 0.35302 107 2PZ 0.00000 0.26591 108 3S 0.00566 0.00000 0.25331 109 3PX 0.04743 0.00000 0.01267 0.08828 110 3PY 0.18966 0.00000 0.01624 0.04636 0.11922 111 3PZ 0.00000 0.24714 0.00000 0.00000 0.00000 112 18 C 1S -0.00211 0.00000 0.02514 -0.00057 -0.00501 113 2S 0.00312 0.00000 0.05020 -0.04116 -0.01885 114 2PX 0.01600 0.00000 0.13572 -0.11934 0.00563 115 2PY 0.02468 0.00000 0.04836 -0.04193 -0.02845 116 2PZ 0.00000 0.24109 0.00000 0.00000 0.00000 117 3S 0.04822 0.00000 0.02969 -0.03191 0.00890 118 3PX 0.04183 0.00000 0.03190 -0.04255 0.02600 119 3PY -0.02841 0.00000 0.00893 -0.02600 -0.04556 120 3PZ 0.00000 0.22387 0.00000 0.00000 0.00000 121 19 H 1S -0.01285 0.00000 -0.00415 0.00165 -0.03871 122 2S -0.01010 0.00000 -0.00678 0.00880 -0.02166 123 20 H 1S 0.19832 0.00000 0.10827 0.10095 0.13618 124 2S 0.12986 0.00000 0.02601 0.06170 0.08454 111 112 113 114 115 111 3PZ 0.23369 112 18 C 1S 0.00000 2.05173 113 2S 0.00000 -0.01668 0.23877 114 2PX 0.00000 -0.00577 0.01496 0.38007 115 2PY 0.00000 -0.00237 -0.00060 -0.01170 0.35297 116 2PZ 0.22387 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 -0.24355 0.22401 0.00643 0.00567 118 3PX 0.00000 -0.00896 -0.01610 0.16719 -0.04746 119 3PY 0.00000 0.00809 0.02622 -0.04155 0.18955 120 3PZ 0.21134 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 -0.06647 0.10605 -0.14776 0.19815 122 2S 0.00000 -0.00898 0.02687 -0.09511 0.12975 123 20 H 1S 0.00000 0.01223 -0.02460 -0.03573 -0.01289 124 2S 0.00000 0.01593 -0.02088 -0.04897 -0.01015 116 117 118 119 120 116 2PZ 0.26595 117 3S 0.00000 0.25332 118 3PX 0.00000 -0.01268 0.08838 119 3PY 0.00000 0.01623 -0.04639 0.11912 120 3PZ 0.24718 0.00000 0.00000 0.00000 0.23373 121 19 H 1S 0.00000 0.10827 -0.10110 0.13606 0.00000 122 2S 0.00000 0.02602 -0.06180 0.08448 0.00000 123 20 H 1S 0.00000 -0.00414 -0.00162 -0.03871 0.00000 124 2S 0.00000 -0.00678 -0.00878 -0.02166 0.00000 121 122 123 124 121 19 H 1S 0.22036 122 2S 0.12348 0.07627 123 20 H 1S -0.01688 -0.00415 0.22037 124 2S -0.00415 0.00203 0.12348 0.07627 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05159 2 2S -0.00314 0.24101 3 2PX 0.00000 0.00000 0.37945 4 2PY 0.00000 0.00000 0.00000 0.37177 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.25186 6 3S -0.04632 0.17800 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11638 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09876 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12940 10 2 C 1S 0.00000 -0.00052 -0.00195 -0.00055 0.00000 11 2S -0.00054 0.00908 0.02639 0.00729 0.00000 12 2PX -0.00198 0.02723 0.05239 0.02184 0.00000 13 2PY -0.00041 0.00567 0.01660 -0.00036 0.00000 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.01823 15 3S 0.00202 0.01357 0.02251 0.01086 0.00000 16 3PX -0.00119 0.02462 0.01115 0.01167 0.00000 17 3PY 0.00029 0.01010 0.00200 -0.00980 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.03823 19 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 2S 0.00000 -0.00004 -0.00018 0.00000 0.00000 21 2PX 0.00000 -0.00019 -0.00067 0.00001 0.00000 22 2PY 0.00000 0.00000 -0.00002 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.00000 -0.00143 -0.00201 0.00002 0.00000 25 3PX 0.00012 -0.00490 -0.00460 0.00051 0.00000 26 3PY -0.00002 0.00011 -0.00038 0.00088 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00033 28 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 2S 0.00000 0.00000 0.00000 0.00000 0.00000 30 2PX 0.00000 -0.00001 -0.00001 -0.00002 0.00000 31 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 32 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 33 3S 0.00000 0.00007 -0.00070 -0.00040 0.00000 34 3PX 0.00002 0.00071 -0.00013 -0.00093 0.00000 35 3PY -0.00002 0.00029 -0.00061 0.00007 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00076 37 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 -0.00002 -0.00002 -0.00011 0.00000 39 2PX 0.00000 -0.00003 -0.00002 -0.00014 0.00000 40 2PY 0.00000 -0.00010 -0.00004 -0.00033 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 42 3S 0.00000 -0.00161 -0.00008 -0.00136 0.00000 43 3PX 0.00005 -0.00042 -0.00010 -0.00139 0.00000 44 3PY 0.00012 -0.00427 0.00062 -0.00440 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00069 46 6 C 1S 0.00000 -0.00033 0.00000 -0.00165 0.00000 47 2S -0.00032 0.00645 0.00001 0.02607 0.00000 48 2PX 0.00000 0.00004 0.00071 0.00009 0.00000 49 2PY -0.00166 0.02630 0.00010 0.07878 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00977 51 3S 0.00107 0.01422 0.00015 0.03122 0.00000 52 3PX 0.00000 0.00044 -0.00678 0.00016 0.00000 53 3PY -0.00048 0.02287 0.00029 0.02836 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.02148 55 7 H 1S -0.00209 0.02782 0.06694 0.02303 0.00000 56 2S -0.00069 0.01105 0.03035 0.00986 0.00000 57 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S 0.00000 0.00001 0.00011 0.00000 0.00000 63 3PX 0.00000 0.00001 0.00013 -0.00002 0.00000 64 3PY 0.00000 0.00000 0.00003 0.00001 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 66 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00003 0.00001 0.00022 0.00000 77 11 H 1S 0.00000 -0.00012 -0.00010 -0.00041 0.00000 78 2S 0.00017 -0.00159 -0.00076 -0.00456 0.00000 79 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 86 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 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 15 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 16 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 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00000 0.00003 0.00002 0.00000 109 3PX 0.00000 0.00002 0.00006 0.00009 0.00000 110 3PY 0.00000 -0.00001 0.00002 -0.00001 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 -0.00001 -0.00001 -0.00003 0.00000 114 2PX 0.00000 -0.00002 -0.00003 -0.00006 0.00000 115 2PY 0.00000 -0.00003 -0.00007 -0.00007 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00001 0.00004 -0.00046 -0.00069 0.00000 118 3PX 0.00005 -0.00080 -0.00065 -0.00044 0.00000 119 3PY -0.00001 0.00031 -0.00084 -0.00038 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00022 121 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00002 -0.00004 0.00000 0.00000 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.25676 7 3PX 0.00000 0.14061 8 3PY 0.00000 0.00000 0.09403 9 3PZ 0.00000 0.00000 0.00000 0.20924 10 2 C 1S -0.00002 -0.00135 0.00019 0.00000 2.05188 11 2S 0.02025 0.02734 -0.00052 0.00000 -0.00323 12 2PX 0.02494 0.01190 0.00840 0.00000 0.00000 13 2PY -0.00163 -0.00114 -0.00323 0.00000 0.00000 14 2PZ 0.00000 0.00000 0.00000 0.03883 0.00000 15 3S 0.01497 0.01962 0.00448 0.00000 -0.04545 16 3PX 0.01598 -0.00073 0.00725 0.00000 0.00000 17 3PY -0.00360 -0.01250 -0.02109 0.00000 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.08682 0.00000 19 3 C 1S 0.00003 0.00017 0.00000 0.00000 0.00000 20 2S -0.00135 -0.00371 -0.00007 0.00000 -0.00035 21 2PX -0.00267 -0.00667 0.00016 0.00000 -0.00118 22 2PY -0.00014 -0.00037 0.00022 0.00000 -0.00053 23 2PZ 0.00000 0.00000 0.00000 -0.00032 0.00000 24 3S -0.00729 -0.00835 -0.00015 0.00000 0.00185 25 3PX -0.00801 -0.00616 0.00128 0.00000 -0.00188 26 3PY -0.00032 -0.00185 0.00307 0.00000 -0.00013 27 3PZ 0.00000 0.00000 0.00000 -0.00298 0.00000 28 4 C 1S 0.00000 -0.00002 0.00001 0.00000 0.00000 29 2S 0.00020 0.00064 -0.00009 0.00000 0.00000 30 2PX -0.00089 -0.00047 -0.00069 0.00000 0.00000 31 2PY -0.00002 -0.00019 0.00003 0.00000 0.00000 32 2PZ 0.00000 0.00000 0.00000 -0.00079 0.00000 33 3S 0.00156 -0.00192 -0.00148 0.00000 0.00000 34 3PX -0.00205 -0.00267 -0.00464 0.00000 0.00016 35 3PY 0.00070 -0.00298 0.00009 0.00000 0.00001 36 3PZ 0.00000 0.00000 0.00000 -0.00622 0.00000 37 5 C 1S 0.00000 0.00001 0.00016 0.00000 0.00000 38 2S -0.00167 -0.00138 -0.00345 0.00000 0.00000 39 2PX -0.00045 -0.00013 -0.00171 0.00000 0.00000 40 2PY -0.00115 0.00041 -0.00383 0.00000 0.00000 41 2PZ 0.00000 0.00000 0.00000 -0.00080 0.00000 42 3S -0.00717 -0.00120 -0.00521 0.00000 -0.00001 43 3PX -0.00094 0.00051 -0.00386 0.00000 0.00000 44 3PY -0.00672 0.00504 -0.00662 0.00000 -0.00002 45 3PZ 0.00000 0.00000 0.00000 -0.00617 0.00000 46 6 C 1S 0.00125 -0.00001 -0.00070 0.00000 0.00000 47 2S 0.01470 -0.00040 0.02358 0.00000 0.00000 48 2PX -0.00004 -0.00573 -0.00020 0.00000 0.00000 49 2PY 0.03519 -0.00015 0.02949 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.02057 0.00000 51 3S 0.01579 -0.00017 0.02475 0.00000 0.00008 52 3PX 0.00026 -0.02610 -0.00020 0.00000 0.00008 53 3PY 0.02989 0.00016 0.00957 0.00000 0.00026 54 3PZ 0.00000 0.00000 0.00000 0.04323 0.00000 55 7 H 1S 0.03724 0.07121 0.02404 0.00000 0.00000 56 2S 0.01533 0.04672 0.01580 0.00000 0.00013 57 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 0.00002 0.00001 0.00000 0.00000 59 2PX 0.00003 0.00017 0.00005 0.00000 0.00000 60 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 61 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 62 3S 0.00006 0.00116 0.00002 0.00000 0.00000 63 3PX 0.00028 0.00198 0.00008 0.00000 0.00018 64 3PY -0.00002 0.00015 0.00020 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 -0.00062 0.00000 66 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 69 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.00006 0.00001 -0.00004 0.00000 0.00000 72 3PX 0.00009 -0.00009 0.00003 0.00000 0.00000 73 3PY 0.00002 0.00004 -0.00005 0.00000 0.00000 74 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 75 10 H 1S 0.00001 -0.00003 0.00013 0.00000 0.00000 76 2S 0.00025 0.00001 0.00168 0.00000 0.00000 77 11 H 1S -0.00160 -0.00302 -0.00170 0.00000 0.00000 78 2S -0.00560 -0.00345 -0.00648 0.00000 0.00000 79 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 86 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 87 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 88 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S -0.00001 -0.00003 0.00000 0.00000 0.00000 94 3PX -0.00003 -0.00010 0.00000 0.00000 0.00000 95 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 97 14 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 15 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 16 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 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00001 0.00002 0.00002 0.00000 0.00000 105 2PX 0.00004 0.00005 0.00000 0.00000 0.00000 106 2PY 0.00003 0.00007 0.00002 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 108 3S 0.00001 0.00012 0.00026 0.00000 0.00006 109 3PX 0.00013 -0.00006 0.00056 0.00000 0.00025 110 3PY 0.00020 0.00047 0.00004 0.00000 0.00007 111 3PZ 0.00000 0.00000 0.00000 -0.00094 0.00000 112 18 C 1S -0.00006 -0.00011 0.00007 0.00000 0.00000 113 2S 0.00084 0.00141 -0.00125 0.00000 -0.00020 114 2PX -0.00001 0.00040 -0.00060 0.00000 -0.00016 115 2PY 0.00062 0.00115 -0.00192 0.00000 -0.00102 116 2PZ 0.00000 0.00000 0.00000 -0.00012 0.00000 117 3S 0.00433 0.00265 -0.00344 0.00000 0.00056 118 3PX -0.00082 -0.00005 0.00068 0.00000 0.00008 119 3PY 0.00289 0.00060 -0.00231 0.00000 -0.00068 120 3PZ 0.00000 0.00000 0.00000 -0.00213 0.00000 121 19 H 1S 0.00000 0.00002 0.00012 0.00000 0.00000 122 2S -0.00018 -0.00034 0.00119 0.00000 0.00010 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S -0.00002 -0.00003 -0.00001 0.00000 0.00000 11 12 13 14 15 11 2S 0.24387 12 2PX 0.00000 0.39556 13 2PY 0.00000 0.00000 0.35947 14 2PZ 0.00000 0.00000 0.00000 0.26564 15 3S 0.17402 0.00000 0.00000 0.00000 0.25001 16 3PX 0.00000 0.09006 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.12225 0.00000 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.13232 0.00000 19 3 C 1S -0.00034 -0.00120 -0.00061 0.00000 0.00091 20 2S 0.00676 0.01797 0.00911 0.00000 0.00971 21 2PX 0.01847 0.03354 0.02725 0.00000 0.01977 22 2PY 0.00810 0.02200 0.00322 0.00000 0.00683 23 2PZ 0.00000 0.00000 0.00000 0.00977 0.00000 24 3S 0.00799 0.02047 0.01270 0.00000 0.00125 25 3PX 0.02928 0.01140 0.01352 0.00000 0.02436 26 3PY 0.00483 0.01399 -0.00665 0.00000 -0.00013 27 3PZ 0.00000 0.00000 0.00000 0.02065 0.00000 28 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 2S -0.00002 -0.00004 -0.00008 0.00000 -0.00050 30 2PX -0.00002 -0.00002 -0.00005 0.00000 0.00011 31 2PY -0.00010 -0.00013 -0.00028 0.00000 -0.00105 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S -0.00081 -0.00017 -0.00014 0.00000 -0.00338 34 3PX -0.00255 -0.00056 0.00017 0.00000 -0.00263 35 3PY -0.00146 -0.00028 -0.00070 0.00000 -0.00357 36 3PZ 0.00000 0.00000 0.00000 -0.00034 0.00000 37 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 -0.00001 0.00000 0.00020 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 40 2PY -0.00001 0.00000 -0.00004 0.00000 -0.00109 41 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 42 3S 0.00035 -0.00003 -0.00107 0.00000 0.00292 43 3PX 0.00002 -0.00006 0.00000 0.00000 0.00005 44 3PY 0.00095 -0.00002 -0.00146 0.00000 -0.00172 45 3PZ 0.00000 0.00000 0.00000 -0.00111 0.00000 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00003 -0.00005 -0.00011 0.00000 -0.00200 48 2PX -0.00004 -0.00004 -0.00007 0.00000 -0.00059 49 2PY -0.00014 -0.00021 -0.00028 0.00000 -0.00252 50 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 51 3S -0.00214 -0.00058 -0.00073 0.00000 -0.01005 52 3PX -0.00189 -0.00041 0.00121 0.00000 -0.00348 53 3PY -0.00385 -0.00202 -0.00271 0.00000 -0.00827 54 3PZ 0.00000 0.00000 0.00000 -0.00103 0.00000 55 7 H 1S -0.00013 -0.00058 0.00000 0.00000 -0.00062 56 2S -0.00147 -0.00650 -0.00002 0.00000 -0.00182 57 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S -0.00008 -0.00028 0.00000 0.00000 -0.00049 59 2PX -0.00028 -0.00100 0.00000 0.00000 -0.00374 60 2PY 0.00000 0.00000 -0.00006 0.00000 0.00000 61 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 62 3S -0.00048 -0.00374 0.00000 0.00000 -0.00010 63 3PX -0.00185 -0.00517 0.00000 0.00000 -0.00499 64 3PY 0.00000 0.00000 -0.00030 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 -0.00124 0.00000 66 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 68 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PY 0.00000 0.00000 0.00000 0.00000 0.00003 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S -0.00001 -0.00001 0.00003 0.00000 -0.00026 72 3PX 0.00001 0.00003 0.00009 0.00000 -0.00001 73 3PY -0.00002 -0.00003 0.00003 0.00000 0.00031 74 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 75 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 76 2S 0.00000 0.00000 0.00000 0.00000 0.00021 77 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 78 2S 0.00005 0.00013 0.00014 0.00000 0.00041 79 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S 0.00000 0.00001 0.00000 0.00000 0.00011 85 3PX 0.00000 0.00000 0.00000 0.00000 0.00003 86 3PY 0.00000 0.00001 0.00000 0.00000 0.00002 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00001 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00011 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00003 0.00000 0.00000 0.00006 94 3PX 0.00002 0.00017 -0.00001 0.00000 0.00116 95 3PY 0.00001 0.00005 0.00000 0.00000 0.00002 96 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 97 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 99 15 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 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 -0.00005 103 17 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 104 2S -0.00008 -0.00021 -0.00010 0.00000 -0.00182 105 2PX -0.00015 -0.00021 -0.00044 0.00000 -0.00439 106 2PY -0.00012 -0.00030 0.00000 0.00000 -0.00089 107 2PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 108 3S -0.00195 -0.00197 -0.00229 0.00000 -0.00655 109 3PX -0.00343 -0.00171 -0.00497 0.00000 -0.01176 110 3PY -0.00173 -0.00039 -0.00106 0.00000 -0.00424 111 3PZ 0.00000 0.00000 0.00000 -0.00153 0.00000 112 18 C 1S -0.00021 -0.00007 -0.00104 0.00000 0.00150 113 2S 0.00509 0.00131 0.01871 0.00000 0.00397 114 2PX 0.00271 -0.00041 0.01120 0.00000 0.00655 115 2PY 0.01842 0.00513 0.05317 0.00000 0.02206 116 2PZ 0.00000 0.00000 0.00000 0.00385 0.00000 117 3S 0.00708 0.00004 0.02625 0.00000 -0.00402 118 3PX -0.00081 -0.00072 0.00474 0.00000 0.00329 119 3PY 0.01725 0.00016 0.02294 0.00000 0.01993 120 3PZ 0.00000 0.00000 0.00000 0.00658 0.00000 121 19 H 1S -0.00006 0.00000 -0.00031 0.00000 -0.00086 122 2S -0.00124 -0.00003 -0.00439 0.00000 -0.00222 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00007 124 2S 0.00006 0.00012 0.00013 0.00000 0.00078 16 17 18 19 20 16 3PX 0.08552 17 3PY 0.00000 0.16214 18 3PZ 0.00000 0.00000 0.20799 19 3 C 1S -0.00039 -0.00007 0.00000 2.05321 20 2S 0.01127 0.00943 0.00000 -0.00316 0.24313 21 2PX 0.00666 0.01215 0.00000 0.00000 0.00000 22 2PY 0.00439 -0.00442 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.02034 0.00000 0.00000 24 3S 0.00976 0.01451 0.00000 -0.04978 0.18617 25 3PX -0.00416 0.00081 0.00000 0.00000 0.00000 26 3PY -0.00257 -0.02324 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.04315 0.00000 0.00000 28 4 C 1S -0.00005 0.00013 0.00000 0.00000 -0.00045 29 2S 0.00074 -0.00304 0.00000 -0.00046 0.00816 30 2PX -0.00024 0.00163 0.00000 0.00000 0.00000 31 2PY 0.00003 -0.00348 0.00000 -0.00227 0.03140 32 2PZ 0.00000 0.00000 -0.00044 0.00000 0.00000 33 3S 0.00021 -0.00111 0.00000 0.00108 0.01474 34 3PX 0.00058 0.00955 0.00000 0.00000 0.00000 35 3PY -0.00132 -0.00065 0.00000 0.00006 0.02734 36 3PZ 0.00000 0.00000 -0.00286 0.00000 0.00000 37 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00111 0.00000 0.00000 -0.00004 39 2PX -0.00019 0.00002 0.00000 0.00000 -0.00007 40 2PY -0.00001 -0.00109 0.00000 0.00000 -0.00012 41 2PZ 0.00000 0.00000 -0.00107 0.00000 0.00000 42 3S -0.00010 -0.00235 0.00000 0.00004 -0.00124 43 3PX -0.00088 0.00001 0.00000 0.00010 -0.00076 44 3PY -0.00010 -0.00816 0.00000 0.00008 -0.00278 45 3PZ 0.00000 0.00000 -0.00870 0.00000 0.00000 46 6 C 1S 0.00000 0.00012 0.00000 0.00000 0.00000 47 2S -0.00101 -0.00476 0.00000 0.00000 -0.00001 48 2PX -0.00032 0.00044 0.00000 0.00000 -0.00001 49 2PY -0.00200 -0.00423 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 -0.00079 0.00000 0.00000 51 3S -0.00117 -0.00608 0.00000 0.00002 -0.00008 52 3PX -0.00004 0.00700 0.00000 0.00002 0.00032 53 3PY -0.00488 -0.00524 0.00000 0.00000 0.00003 54 3PZ 0.00000 0.00000 -0.00647 0.00000 0.00000 55 7 H 1S -0.00280 0.00027 0.00000 0.00000 0.00000 56 2S -0.01041 0.00030 0.00000 0.00000 0.00005 57 8 C 1S 0.00018 0.00000 0.00000 0.00000 -0.00035 58 2S -0.00184 0.00000 0.00000 -0.00034 0.00678 59 2PX -0.00514 0.00000 0.00000 -0.00120 0.01798 60 2PY 0.00000 -0.00030 0.00000 -0.00061 0.00916 61 2PZ 0.00000 0.00000 -0.00124 0.00000 0.00000 62 3S -0.00497 0.00000 0.00000 0.00091 0.00975 63 3PX -0.00275 0.00001 0.00000 -0.00039 0.01123 64 3PY -0.00001 -0.00233 0.00000 -0.00008 0.00949 65 3PZ 0.00000 0.00000 -0.00744 0.00000 0.00000 66 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00004 -0.00004 0.00000 0.00000 -0.00004 68 2PX 0.00005 -0.00004 0.00000 0.00000 -0.00007 69 2PY 0.00010 0.00003 0.00000 0.00000 -0.00012 70 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 71 3S 0.00015 0.00024 0.00000 0.00005 -0.00125 72 3PX 0.00018 0.00065 0.00000 0.00010 -0.00076 73 3PY 0.00051 0.00064 0.00000 0.00009 -0.00278 74 3PZ 0.00000 0.00000 0.00016 0.00000 0.00000 75 10 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 76 2S -0.00001 -0.00009 0.00000 0.00000 0.00006 77 11 H 1S 0.00012 -0.00003 0.00000 0.00000 0.00000 78 2S 0.00110 0.00087 0.00000 0.00000 0.00001 79 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00001 0.00001 0.00000 0.00000 -0.00001 81 2PX 0.00001 0.00001 0.00000 0.00000 -0.00001 82 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S 0.00024 0.00006 0.00000 0.00002 -0.00008 85 3PX -0.00006 0.00006 0.00000 0.00002 0.00033 86 3PY 0.00022 -0.00005 0.00000 0.00000 0.00003 87 3PZ 0.00000 0.00000 0.00007 0.00000 0.00000 88 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00001 0.00000 0.00000 0.00000 -0.00004 90 2PX 0.00013 0.00003 0.00000 0.00000 -0.00018 91 2PY -0.00002 0.00001 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 93 3S 0.00028 -0.00001 0.00000 0.00003 -0.00135 94 3PX 0.00197 0.00015 0.00000 0.00017 -0.00372 95 3PY 0.00008 0.00020 0.00000 0.00000 -0.00007 96 3PZ 0.00000 0.00000 -0.00062 0.00000 0.00000 97 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00004 -0.00004 0.00000 0.00000 0.00006 99 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00001 101 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00012 0.00000 0.00000 0.00000 0.00005 103 17 C 1S -0.00006 0.00011 0.00000 0.00000 0.00000 104 2S -0.00160 -0.00273 0.00000 0.00000 -0.00008 105 2PX -0.00329 -0.00403 0.00000 0.00000 -0.00003 106 2PY 0.00219 -0.00006 0.00000 0.00000 -0.00025 107 2PZ 0.00000 0.00000 -0.00157 0.00000 0.00000 108 3S -0.00349 -0.00936 0.00000 0.00011 -0.00154 109 3PX -0.00438 -0.01295 0.00000 0.00000 -0.00020 110 3PY 0.00530 -0.00068 0.00000 0.00023 -0.00291 111 3PZ 0.00000 0.00000 -0.00989 0.00000 0.00000 112 18 C 1S -0.00055 -0.00272 0.00000 0.00000 0.00000 113 2S 0.00654 0.03340 0.00000 0.00000 -0.00008 114 2PX -0.00825 0.01234 0.00000 0.00000 -0.00003 115 2PY 0.00386 0.03170 0.00000 0.00000 -0.00025 116 2PZ 0.00000 0.00000 0.00683 0.00000 0.00000 117 3S 0.00518 0.04103 0.00000 0.00011 -0.00154 118 3PX -0.01337 0.00572 0.00000 0.00000 -0.00020 119 3PY -0.00148 0.01057 0.00000 0.00024 -0.00291 120 3PZ 0.00000 0.00000 0.00814 0.00000 0.00000 121 19 H 1S -0.00030 -0.00357 0.00000 0.00000 0.00000 122 2S -0.00038 -0.01201 0.00000 0.00000 0.00008 123 20 H 1S -0.00001 0.00009 0.00000 0.00000 0.00000 124 2S 0.00020 0.00094 0.00000 0.00000 0.00008 21 22 23 24 25 21 2PX 0.37636 22 2PY 0.00000 0.39046 23 2PZ 0.00000 0.00000 0.27981 24 3S 0.00000 0.00000 0.00000 0.27536 25 3PX 0.12643 0.00000 0.00000 0.00000 0.16393 26 3PY 0.00000 0.13079 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.14076 0.00000 0.00000 28 4 C 1S 0.00000 -0.00209 0.00000 0.00163 0.00000 29 2S 0.00000 0.03009 0.00000 0.01333 0.00000 30 2PX 0.00165 0.00000 0.00000 0.00000 -0.01076 31 2PY 0.00000 0.08870 0.00000 0.03218 0.00000 32 2PZ 0.00000 0.00000 0.01424 0.00000 0.00000 33 3S 0.00000 0.02170 0.00000 0.01381 0.00000 34 3PX -0.01138 0.00000 0.00000 0.00000 -0.04942 35 3PY 0.00000 0.02036 0.00000 0.02453 0.00000 36 3PZ 0.00000 0.00000 0.02982 0.00000 0.00000 37 5 C 1S 0.00000 0.00000 0.00000 -0.00002 0.00021 38 2S -0.00004 -0.00015 0.00000 -0.00129 -0.00311 39 2PX -0.00004 -0.00023 0.00000 -0.00071 -0.00109 40 2PY -0.00006 -0.00033 0.00000 -0.00117 0.00121 41 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 42 3S 0.00017 -0.00228 0.00000 -0.00570 -0.00233 43 3PX -0.00016 -0.00293 0.00000 -0.00163 -0.00017 44 3PY 0.00102 -0.00277 0.00000 -0.00480 0.00848 45 3PZ 0.00000 0.00000 -0.00105 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 0.00000 0.00001 0.00004 47 2S -0.00002 0.00000 0.00000 -0.00003 0.00118 48 2PX -0.00003 -0.00003 0.00000 -0.00111 0.00028 49 2PY -0.00004 0.00001 0.00000 -0.00034 -0.00049 50 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 51 3S -0.00122 -0.00029 0.00000 0.00101 -0.00102 52 3PX -0.00022 -0.00056 0.00000 -0.00226 -0.00058 53 3PY -0.00086 0.00012 0.00000 -0.00084 -0.00309 54 3PZ 0.00000 0.00000 -0.00120 0.00000 0.00000 55 7 H 1S 0.00000 0.00000 0.00000 0.00002 0.00002 56 2S 0.00029 0.00002 0.00000 0.00036 0.00167 57 8 C 1S -0.00118 -0.00054 0.00000 0.00185 -0.00187 58 2S 0.01848 0.00815 0.00000 0.00802 0.02922 59 2PX 0.03341 0.02210 0.00000 0.02044 0.01127 60 2PY 0.02734 0.00328 0.00000 0.01274 0.01351 61 2PZ 0.00000 0.00000 0.00982 0.00000 0.00000 62 3S 0.01974 0.00688 0.00000 0.00128 0.02427 63 3PX 0.00659 0.00439 0.00000 0.00969 -0.00425 64 3PY 0.01214 -0.00441 0.00000 0.01454 0.00073 65 3PZ 0.00000 0.00000 0.02042 0.00000 0.00000 66 9 C 1S 0.00000 0.00000 0.00000 -0.00002 0.00021 67 2S -0.00004 -0.00015 0.00000 -0.00130 -0.00312 68 2PX -0.00004 -0.00023 0.00000 -0.00071 -0.00110 69 2PY -0.00006 -0.00033 0.00000 -0.00117 0.00122 70 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 71 3S 0.00017 -0.00228 0.00000 -0.00573 -0.00232 72 3PX -0.00017 -0.00294 0.00000 -0.00165 -0.00018 73 3PY 0.00103 -0.00276 0.00000 -0.00481 0.00853 74 3PZ 0.00000 0.00000 -0.00105 0.00000 0.00000 75 10 H 1S 0.00000 0.00000 0.00000 0.00002 -0.00009 76 2S 0.00004 0.00028 0.00000 0.00031 -0.00002 77 11 H 1S 0.00000 0.00000 0.00000 0.00001 0.00001 78 2S 0.00001 0.00000 0.00000 0.00029 -0.00010 79 12 C 1S 0.00000 0.00000 0.00000 0.00001 0.00004 80 2S -0.00002 0.00000 0.00000 -0.00002 0.00118 81 2PX -0.00003 -0.00003 0.00000 -0.00112 0.00028 82 2PY -0.00004 0.00001 0.00000 -0.00034 -0.00049 83 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 84 3S -0.00122 -0.00029 0.00000 0.00102 -0.00104 85 3PX -0.00023 -0.00056 0.00000 -0.00226 -0.00061 86 3PY -0.00086 0.00012 0.00000 -0.00083 -0.00308 87 3PZ 0.00000 0.00000 -0.00121 0.00000 0.00000 88 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00012 89 2S -0.00020 0.00000 0.00000 -0.00143 -0.00490 90 2PX -0.00067 -0.00002 0.00000 -0.00201 -0.00461 91 2PY 0.00001 0.00000 0.00000 0.00002 0.00051 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S -0.00266 -0.00015 0.00000 -0.00731 -0.00798 94 3PX -0.00666 -0.00038 0.00000 -0.00835 -0.00613 95 3PY 0.00017 0.00022 0.00000 -0.00016 0.00130 96 3PZ 0.00000 0.00000 -0.00032 0.00000 0.00000 97 14 H 1S 0.00000 0.00000 0.00000 0.00002 -0.00009 98 2S 0.00004 0.00028 0.00000 0.00031 -0.00002 99 15 H 1S 0.00000 0.00000 0.00000 0.00001 0.00001 100 2S 0.00001 0.00000 0.00000 0.00029 -0.00010 101 16 H 1S 0.00000 0.00000 0.00000 0.00002 0.00002 102 2S 0.00029 0.00002 0.00000 0.00036 0.00167 103 17 C 1S 0.00000 0.00000 0.00000 0.00007 -0.00009 104 2S -0.00002 -0.00028 0.00000 -0.00219 0.00062 105 2PX 0.00000 -0.00007 0.00000 -0.00038 -0.00007 106 2PY -0.00017 -0.00069 0.00000 -0.00425 0.00032 107 2PZ 0.00000 0.00000 -0.00009 0.00000 0.00000 108 3S -0.00068 -0.00341 0.00000 -0.00675 -0.00035 109 3PX -0.00014 0.00017 0.00000 -0.00060 -0.00092 110 3PY -0.00248 -0.00399 0.00000 -0.01042 -0.00338 111 3PZ 0.00000 0.00000 -0.00254 0.00000 0.00000 112 18 C 1S 0.00000 0.00000 0.00000 0.00008 -0.00009 113 2S -0.00002 -0.00028 0.00000 -0.00219 0.00062 114 2PX 0.00000 -0.00007 0.00000 -0.00038 -0.00007 115 2PY -0.00017 -0.00069 0.00000 -0.00425 0.00031 116 2PZ 0.00000 0.00000 -0.00009 0.00000 0.00000 117 3S -0.00068 -0.00341 0.00000 -0.00676 -0.00036 118 3PX -0.00013 0.00016 0.00000 -0.00061 -0.00092 119 3PY -0.00249 -0.00398 0.00000 -0.01044 -0.00341 120 3PZ 0.00000 0.00000 -0.00254 0.00000 0.00000 121 19 H 1S 0.00000 0.00000 0.00000 0.00006 0.00003 122 2S 0.00006 0.00022 0.00000 0.00085 0.00020 123 20 H 1S 0.00000 0.00000 0.00000 0.00006 0.00003 124 2S 0.00006 0.00022 0.00000 0.00085 0.00020 26 27 28 29 30 26 3PY 0.17114 27 3PZ 0.00000 0.22256 28 4 C 1S -0.00187 0.00000 2.05113 29 2S 0.04076 0.00000 -0.00302 0.24421 30 2PX 0.00000 0.00000 0.00000 0.00000 0.37490 31 2PY 0.03506 0.00000 0.00000 0.00000 0.00000 32 2PZ 0.00000 0.02999 0.00000 0.00000 0.00000 33 3S 0.01562 0.00000 -0.04538 0.16511 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.12575 35 3PY 0.00609 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00000 0.06592 0.00000 0.00000 0.00000 37 5 C 1S -0.00007 0.00000 0.00000 -0.00033 -0.00128 38 2S -0.00145 0.00000 -0.00032 0.00670 0.02042 39 2PX -0.00196 0.00000 -0.00138 0.02163 0.04698 40 2PY -0.00095 0.00000 -0.00031 0.00493 0.01517 41 2PZ 0.00000 -0.00082 0.00000 0.00000 0.00000 42 3S -0.00421 0.00000 0.00052 0.01127 0.01663 43 3PX -0.00657 0.00000 -0.00018 0.00995 0.01146 44 3PY -0.00187 0.00000 -0.00049 0.00926 0.00603 45 3PZ 0.00000 -0.00613 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00053 0.00000 0.00000 -0.00002 -0.00015 48 2PX -0.00020 0.00000 0.00000 -0.00015 -0.00058 49 2PY 0.00015 0.00000 0.00000 0.00000 -0.00001 50 2PZ 0.00000 -0.00117 0.00000 0.00000 0.00000 51 3S 0.00023 0.00000 0.00005 -0.00165 -0.00150 52 3PX -0.00280 0.00000 0.00027 -0.00490 -0.00551 53 3PY 0.00000 0.00000 0.00000 0.00001 -0.00014 54 3PZ 0.00000 -0.00847 0.00000 0.00000 0.00000 55 7 H 1S 0.00007 0.00000 0.00000 0.00000 0.00000 56 2S 0.00040 0.00000 0.00000 0.00000 0.00000 57 8 C 1S -0.00013 0.00000 0.00000 0.00000 0.00000 58 2S 0.00485 0.00000 0.00000 -0.00002 -0.00002 59 2PX 0.01397 0.00000 0.00000 -0.00004 -0.00002 60 2PY -0.00662 0.00000 0.00000 -0.00008 -0.00005 61 2PZ 0.00000 0.02072 0.00000 0.00000 0.00000 62 3S -0.00013 0.00000 0.00000 -0.00051 0.00011 63 3PX -0.00263 0.00000 -0.00005 0.00074 -0.00023 64 3PY -0.02320 0.00000 0.00013 -0.00305 0.00163 65 3PZ 0.00000 0.04331 0.00000 0.00000 0.00000 66 9 C 1S -0.00007 0.00000 0.00000 -0.00033 -0.00129 67 2S -0.00145 0.00000 -0.00032 0.00672 0.02048 68 2PX -0.00196 0.00000 -0.00139 0.02170 0.04718 69 2PY -0.00095 0.00000 -0.00031 0.00491 0.01512 70 2PZ 0.00000 -0.00082 0.00000 0.00000 0.00000 71 3S -0.00419 0.00000 0.00052 0.01131 0.01665 72 3PX -0.00657 0.00000 -0.00018 0.01000 0.01150 73 3PY -0.00186 0.00000 -0.00049 0.00924 0.00600 74 3PZ 0.00000 -0.00614 0.00000 0.00000 0.00000 75 10 H 1S 0.00012 0.00000 0.00000 -0.00010 -0.00021 76 2S 0.00185 0.00000 0.00013 -0.00143 -0.00246 77 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S -0.00006 0.00000 0.00000 0.00005 0.00025 79 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00053 0.00000 0.00000 -0.00002 -0.00015 81 2PX -0.00020 0.00000 0.00000 -0.00015 -0.00058 82 2PY 0.00014 0.00000 0.00000 0.00000 -0.00001 83 2PZ 0.00000 -0.00117 0.00000 0.00000 0.00000 84 3S 0.00022 0.00000 0.00005 -0.00166 -0.00149 85 3PX -0.00279 0.00000 0.00027 -0.00491 -0.00551 86 3PY -0.00001 0.00000 0.00000 0.00001 -0.00015 87 3PZ 0.00000 -0.00849 0.00000 0.00000 0.00000 88 13 C 1S -0.00002 0.00000 0.00000 0.00000 0.00000 89 2S 0.00012 0.00000 0.00000 0.00000 -0.00001 90 2PX -0.00039 0.00000 0.00000 0.00000 -0.00001 91 2PY 0.00088 0.00000 0.00000 0.00000 -0.00002 92 2PZ 0.00000 -0.00033 0.00000 0.00000 0.00000 93 3S -0.00033 0.00000 0.00000 0.00020 -0.00089 94 3PX -0.00188 0.00000 -0.00002 0.00064 -0.00047 95 3PY 0.00307 0.00000 0.00001 -0.00009 -0.00070 96 3PZ 0.00000 -0.00299 0.00000 0.00000 0.00000 97 14 H 1S 0.00012 0.00000 0.00000 -0.00010 -0.00021 98 2S 0.00185 0.00000 0.00013 -0.00143 -0.00247 99 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00006 0.00000 0.00000 0.00005 0.00025 101 16 H 1S 0.00007 0.00000 0.00000 0.00000 0.00000 102 2S 0.00040 0.00000 0.00000 0.00000 0.00000 103 17 C 1S 0.00068 0.00000 0.00000 0.00000 0.00000 104 2S -0.00512 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00338 0.00000 0.00000 0.00000 0.00000 106 2PY -0.00820 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 -0.00218 0.00000 0.00000 0.00000 108 3S -0.01252 0.00000 0.00000 0.00000 0.00001 109 3PX 0.00584 0.00000 0.00000 0.00000 0.00000 110 3PY -0.00913 0.00000 0.00000 0.00001 0.00003 111 3PZ 0.00000 -0.01280 0.00000 0.00000 0.00000 112 18 C 1S 0.00068 0.00000 0.00000 0.00000 0.00000 113 2S -0.00512 0.00000 0.00000 0.00000 0.00000 114 2PX 0.00339 0.00000 0.00000 0.00000 0.00000 115 2PY -0.00820 0.00000 0.00000 0.00000 0.00000 116 2PZ 0.00000 -0.00218 0.00000 0.00000 0.00000 117 3S -0.01251 0.00000 0.00000 0.00000 0.00001 118 3PX 0.00585 0.00000 0.00000 0.00000 0.00000 119 3PY -0.00914 0.00000 0.00000 0.00001 0.00003 120 3PZ 0.00000 -0.01281 0.00000 0.00000 0.00000 121 19 H 1S -0.00005 0.00000 0.00000 0.00000 0.00000 122 2S 0.00075 0.00000 0.00000 0.00000 0.00000 123 20 H 1S -0.00005 0.00000 0.00000 0.00000 0.00000 124 2S 0.00075 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 2PY 0.38597 32 2PZ 0.00000 0.26342 33 3S 0.00000 0.00000 0.23266 34 3PX 0.00000 0.00000 0.00000 0.17366 35 3PY 0.08712 0.00000 0.00000 0.00000 0.08460 36 3PZ 0.00000 0.12727 0.00000 0.00000 0.00000 37 5 C 1S -0.00036 0.00000 0.00186 -0.00178 -0.00079 38 2S 0.00579 0.00000 0.00794 0.03587 0.00430 39 2PX 0.01839 0.00000 0.02785 0.02107 0.01069 40 2PY -0.00037 0.00000 0.00382 0.00290 -0.00764 41 2PZ 0.00000 0.00922 0.00000 0.00000 0.00000 42 3S 0.00814 0.00000 0.00216 0.02138 0.00619 43 3PX 0.01031 0.00000 0.01670 0.00186 0.00660 44 3PY -0.00630 0.00000 0.00750 -0.00539 -0.02090 45 3PZ 0.00000 0.01984 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 0.00001 0.00007 0.00001 47 2S 0.00000 0.00000 -0.00181 -0.00542 -0.00012 48 2PX 0.00001 0.00000 -0.00291 -0.00586 0.00013 49 2PY 0.00000 0.00000 -0.00002 -0.00023 0.00041 50 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 51 3S 0.00003 0.00000 -0.00790 -0.00737 -0.00012 52 3PX 0.00019 0.00000 -0.01039 -0.00752 0.00087 53 3PY 0.00047 0.00000 0.00008 -0.00076 0.00231 54 3PZ 0.00000 -0.00085 0.00000 0.00000 0.00000 55 7 H 1S 0.00000 0.00000 0.00001 0.00001 0.00001 56 2S 0.00000 0.00000 0.00020 -0.00010 0.00005 57 8 C 1S 0.00000 0.00000 0.00000 0.00016 0.00001 58 2S -0.00010 0.00000 -0.00081 -0.00254 -0.00148 59 2PX -0.00013 0.00000 -0.00017 -0.00054 -0.00029 60 2PY -0.00029 0.00000 -0.00014 0.00017 -0.00071 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S -0.00105 0.00000 -0.00341 -0.00261 -0.00359 63 3PX 0.00004 0.00000 0.00020 0.00060 -0.00133 64 3PY -0.00349 0.00000 -0.00113 0.00955 -0.00064 65 3PZ 0.00000 -0.00044 0.00000 0.00000 0.00000 66 9 C 1S -0.00036 0.00000 0.00186 -0.00177 -0.00078 67 2S 0.00577 0.00000 0.00797 0.03588 0.00426 68 2PX 0.01835 0.00000 0.02791 0.02111 0.01063 69 2PY -0.00039 0.00000 0.00378 0.00285 -0.00766 70 2PZ 0.00000 0.00925 0.00000 0.00000 0.00000 71 3S 0.00812 0.00000 0.00222 0.02131 0.00617 72 3PX 0.01028 0.00000 0.01675 0.00188 0.00657 73 3PY -0.00632 0.00000 0.00745 -0.00543 -0.02096 74 3PZ 0.00000 0.01991 0.00000 0.00000 0.00000 75 10 H 1S -0.00030 0.00000 -0.00152 0.00190 -0.00622 76 2S -0.00360 0.00000 -0.00453 -0.00184 -0.01188 77 11 H 1S 0.00000 0.00000 0.00003 0.00007 0.00002 78 2S 0.00001 0.00000 0.00049 0.00180 0.00011 79 12 C 1S 0.00000 0.00000 0.00001 0.00007 0.00001 80 2S 0.00000 0.00000 -0.00182 -0.00542 -0.00013 81 2PX 0.00001 0.00000 -0.00291 -0.00587 0.00014 82 2PY 0.00000 0.00000 -0.00002 -0.00023 0.00041 83 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 84 3S 0.00003 0.00000 -0.00791 -0.00734 -0.00012 85 3PX 0.00019 0.00000 -0.01039 -0.00751 0.00089 86 3PY 0.00047 0.00000 0.00008 -0.00078 0.00231 87 3PZ 0.00000 -0.00085 0.00000 0.00000 0.00000 88 13 C 1S 0.00000 0.00000 0.00000 0.00002 -0.00002 89 2S 0.00000 0.00000 0.00007 0.00071 0.00029 90 2PX -0.00001 0.00000 -0.00070 -0.00013 -0.00061 91 2PY 0.00000 0.00000 -0.00041 -0.00093 0.00007 92 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 93 3S -0.00002 0.00000 0.00157 -0.00206 0.00070 94 3PX -0.00019 0.00000 -0.00191 -0.00266 -0.00299 95 3PY 0.00003 0.00000 -0.00149 -0.00465 0.00008 96 3PZ 0.00000 -0.00080 0.00000 0.00000 0.00000 97 14 H 1S -0.00030 0.00000 -0.00152 0.00191 -0.00622 98 2S -0.00359 0.00000 -0.00452 -0.00185 -0.01187 99 15 H 1S 0.00000 0.00000 0.00003 0.00007 0.00002 100 2S 0.00001 0.00000 0.00049 0.00180 0.00011 101 16 H 1S 0.00000 0.00000 0.00001 0.00001 0.00001 102 2S 0.00000 0.00000 0.00020 -0.00010 0.00005 103 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 -0.00002 0.00004 105 2PX 0.00000 0.00000 0.00001 0.00000 0.00005 106 2PY 0.00000 0.00000 0.00001 -0.00005 0.00014 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00006 0.00000 -0.00007 -0.00002 0.00049 109 3PX -0.00002 0.00000 0.00012 0.00010 0.00022 110 3PY 0.00015 0.00000 0.00014 -0.00004 0.00130 111 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 -0.00002 0.00004 114 2PX 0.00000 0.00000 0.00001 0.00000 0.00005 115 2PY 0.00000 0.00000 0.00001 -0.00005 0.00014 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00006 0.00000 -0.00007 -0.00002 0.00049 118 3PX -0.00002 0.00000 0.00012 0.00009 0.00023 119 3PY 0.00015 0.00000 0.00014 -0.00004 0.00130 120 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 -0.00002 0.00001 -0.00007 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 -0.00002 0.00001 -0.00007 36 37 38 39 40 36 3PZ 0.19351 37 5 C 1S 0.00000 2.05149 38 2S 0.00000 -0.00319 0.24085 39 2PX 0.00000 0.00000 0.00000 0.37818 40 2PY 0.00000 0.00000 0.00000 0.00000 0.36868 41 2PZ 0.01888 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 -0.04500 0.17473 0.00000 0.00000 43 3PX 0.00000 0.00000 0.00000 0.07686 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.13174 45 3PZ 0.03934 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 -0.00051 -0.00159 -0.00075 47 2S 0.00000 -0.00051 0.00876 0.02175 0.01063 48 2PX 0.00000 -0.00164 0.02290 0.03503 0.02598 49 2PY 0.00000 -0.00071 0.00957 0.02583 0.00252 50 2PZ -0.00083 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00120 0.01722 0.02349 0.00758 52 3PX 0.00000 -0.00008 0.02383 0.00740 0.00496 53 3PY 0.00000 -0.00014 0.00059 0.00894 -0.00381 54 3PZ -0.00606 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00000 0.00003 0.00010 0.00013 57 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PZ -0.00034 0.00000 0.00000 0.00000 0.00000 62 3S 0.00000 0.00000 -0.00001 0.00000 0.00003 63 3PX 0.00000 0.00000 0.00004 0.00005 0.00010 64 3PY 0.00000 0.00000 -0.00004 -0.00004 0.00003 65 3PZ -0.00287 0.00000 0.00000 0.00000 0.00000 66 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00000 -0.00002 -0.00007 0.00000 68 2PX 0.00000 0.00000 -0.00007 -0.00034 0.00000 69 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PZ 0.01895 0.00000 0.00000 0.00000 0.00000 71 3S 0.00000 -0.00002 0.00046 -0.00071 0.00000 72 3PX 0.00000 0.00006 -0.00065 -0.00255 0.00000 73 3PY 0.00000 0.00000 0.00000 0.00000 0.00008 74 3PZ 0.03950 0.00000 0.00000 0.00000 0.00000 75 10 H 1S 0.00000 -0.00209 0.02772 0.00043 0.08909 76 2S 0.00000 -0.00063 0.01091 0.00027 0.04023 77 11 H 1S 0.00000 0.00000 -0.00017 -0.00057 -0.00002 78 2S 0.00000 0.00021 -0.00201 -0.00545 -0.00024 79 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PZ -0.00083 0.00000 0.00000 0.00000 0.00000 84 3S 0.00000 0.00000 -0.00001 0.00001 0.00000 85 3PX 0.00000 0.00000 -0.00001 0.00006 0.00000 86 3PY 0.00000 0.00000 0.00001 0.00003 0.00000 87 3PZ -0.00606 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ -0.00076 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 95 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PZ -0.00624 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 98 2S 0.00000 0.00000 0.00003 -0.00019 0.00007 99 15 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 16 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 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ -0.00015 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 120 3PZ -0.00015 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 2PZ 0.25668 42 3S 0.00000 0.24136 43 3PX 0.00000 0.00000 0.05474 44 3PY 0.00000 0.00000 0.00000 0.16735 45 3PZ 0.13334 0.00000 0.00000 0.00000 0.21774 46 6 C 1S 0.00000 0.00163 -0.00077 0.00013 0.00000 47 2S 0.00000 0.01680 0.01143 0.01436 0.00000 48 2PX 0.00000 0.02196 0.00543 0.00820 0.00000 49 2PY 0.00000 0.01203 0.01040 -0.00672 0.00000 50 2PZ 0.01843 0.00000 0.00000 0.00000 0.03965 51 3S 0.00000 0.01647 0.01322 0.00781 0.00000 52 3PX 0.00000 0.01960 -0.00402 -0.00626 0.00000 53 3PY 0.00000 0.00470 0.00431 -0.01709 0.00000 54 3PZ 0.04043 0.00000 0.00000 0.00000 0.09151 55 7 H 1S 0.00000 0.00000 0.00009 -0.00002 0.00000 56 2S 0.00000 0.00012 0.00071 0.00078 0.00000 57 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 -0.00001 0.00001 -0.00002 0.00000 59 2PX 0.00000 -0.00001 0.00003 -0.00003 0.00000 60 2PY 0.00000 0.00003 0.00009 0.00003 0.00000 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 62 3S 0.00000 -0.00026 -0.00001 0.00031 0.00000 63 3PX 0.00000 0.00015 0.00018 0.00051 0.00000 64 3PY 0.00000 0.00024 0.00065 0.00064 0.00000 65 3PZ 0.00001 0.00000 0.00000 0.00000 0.00016 66 9 C 1S 0.00000 -0.00002 0.00006 0.00000 0.00000 67 2S 0.00000 0.00045 -0.00066 0.00000 0.00000 68 2PX 0.00000 -0.00071 -0.00256 0.00000 0.00000 69 2PY 0.00000 0.00000 0.00000 0.00008 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00018 71 3S 0.00000 0.00340 -0.00147 0.00000 0.00000 72 3PX 0.00000 -0.00147 -0.00345 0.00000 0.00000 73 3PY 0.00000 0.00000 0.00000 -0.00009 0.00000 74 3PZ -0.00018 0.00000 0.00000 0.00000 -0.00191 75 10 H 1S 0.00000 0.03986 0.00038 0.09374 0.00000 76 2S 0.00000 0.01890 0.00030 0.06208 0.00000 77 11 H 1S 0.00000 -0.00137 -0.00488 0.00078 0.00000 78 2S 0.00000 -0.00483 -0.00984 0.00063 0.00000 79 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 81 2PX 0.00000 0.00004 0.00008 0.00001 0.00000 82 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 84 3S 0.00000 -0.00008 -0.00006 0.00000 0.00000 85 3PX 0.00000 0.00033 0.00103 0.00001 0.00000 86 3PY 0.00000 0.00004 0.00009 0.00004 0.00000 87 3PZ -0.00002 0.00000 0.00000 0.00000 -0.00047 88 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00006 0.00009 0.00002 0.00000 94 3PX 0.00000 0.00001 -0.00009 0.00004 0.00000 95 3PY 0.00000 -0.00004 0.00003 -0.00005 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 97 14 H 1S 0.00000 0.00002 0.00024 -0.00006 0.00000 98 2S 0.00000 0.00011 0.00062 0.00060 0.00000 99 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00002 -0.00005 0.00000 0.00000 101 16 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 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 -0.00002 -0.00002 -0.00004 0.00000 109 3PX 0.00000 -0.00001 0.00001 -0.00003 0.00000 110 3PY 0.00000 -0.00007 -0.00006 -0.00011 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00006 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PY 0.00000 0.00001 0.00000 0.00001 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00007 0.00000 0.00004 0.00000 118 3PX 0.00000 0.00000 0.00002 -0.00001 0.00000 119 3PY 0.00000 0.00021 0.00003 0.00014 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 121 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 6 C 1S 2.05146 47 2S -0.00303 0.23716 48 2PX 0.00000 0.00000 0.37404 49 2PY 0.00000 0.00000 0.00000 0.36837 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.26220 51 3S -0.04632 0.18541 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.11826 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.09280 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.13738 55 7 H 1S 0.00000 -0.00012 -0.00007 -0.00040 0.00000 56 2S 0.00016 -0.00149 -0.00053 -0.00442 0.00000 57 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S 0.00000 0.00000 0.00000 0.00000 0.00000 63 3PX 0.00000 0.00001 0.00001 0.00001 0.00000 64 3PY 0.00000 0.00001 0.00001 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.00000 0.00000 0.00004 0.00000 0.00000 72 3PX 0.00000 -0.00001 0.00008 0.00000 0.00000 73 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 75 10 H 1S 0.00000 -0.00016 -0.00015 -0.00039 0.00000 76 2S 0.00020 -0.00194 -0.00173 -0.00352 0.00000 77 11 H 1S -0.00209 0.02755 0.07212 0.01799 0.00000 78 2S -0.00078 0.01222 0.03309 0.00822 0.00000 79 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 86 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 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 15 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 16 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 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00000 0.00001 0.00003 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 119 3PY 0.00000 0.00001 0.00002 0.00007 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.26386 52 3PX 0.00000 0.13893 53 3PY 0.00000 0.00000 0.08371 54 3PZ 0.00000 0.00000 0.00000 0.22582 55 7 H 1S -0.00093 -0.00289 -0.00184 0.00000 0.22232 56 2S -0.00332 -0.00349 -0.00640 0.00000 0.08280 57 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PX 0.00001 0.00000 0.00001 0.00000 0.00000 60 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S 0.00011 0.00003 0.00002 0.00000 0.00000 63 3PX 0.00024 -0.00006 0.00022 0.00000 0.00000 64 3PY 0.00006 0.00006 -0.00005 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00007 0.00000 66 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S -0.00001 -0.00001 0.00001 0.00000 0.00000 68 2PX 0.00001 0.00006 0.00003 0.00000 0.00000 69 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 71 3S -0.00008 0.00033 0.00004 0.00000 0.00000 72 3PX -0.00006 0.00103 0.00009 0.00000 0.00000 73 3PY 0.00000 0.00001 0.00004 0.00000 0.00000 74 3PZ 0.00000 0.00000 0.00000 -0.00047 0.00000 75 10 H 1S -0.00073 0.00190 -0.00601 0.00000 0.00000 76 2S -0.00292 0.00061 -0.00952 0.00000 0.00000 77 11 H 1S 0.04227 0.07322 0.01820 0.00000 -0.00001 78 2S 0.02153 0.04957 0.01267 0.00000 -0.00026 79 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S -0.00001 -0.00001 0.00000 0.00000 0.00000 85 3PX -0.00001 -0.00005 0.00000 0.00000 0.00000 86 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 97 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00002 0.00004 -0.00002 0.00000 0.00000 99 15 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 16 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 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.00001 0.00000 -0.00002 0.00000 0.00000 109 3PX -0.00002 0.00001 -0.00008 0.00000 0.00000 110 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S -0.00001 -0.00001 0.00001 0.00000 0.00000 114 2PX 0.00000 -0.00001 0.00004 0.00000 0.00000 115 2PY 0.00000 -0.00003 0.00004 0.00000 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S -0.00006 -0.00002 0.00033 0.00000 -0.00001 118 3PX -0.00002 -0.00001 0.00033 0.00000 0.00001 119 3PY 0.00004 -0.00002 0.00054 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00009 0.00000 121 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00001 0.00001 0.00001 0.00000 0.00007 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 2S 0.07954 57 8 C 1S 0.00000 2.05188 58 2S 0.00000 -0.00323 0.24388 59 2PX 0.00000 0.00000 0.00000 0.39562 60 2PY 0.00000 0.00000 0.00000 0.00000 0.35950 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S -0.00005 -0.04546 0.17405 0.00000 0.00000 63 3PX -0.00012 0.00000 0.00000 0.09016 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.12225 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 68 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PY 0.00000 0.00000 -0.00001 0.00000 -0.00004 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.00000 -0.00001 0.00035 -0.00003 -0.00107 72 3PX 0.00000 0.00000 0.00002 -0.00007 0.00000 73 3PY 0.00000 -0.00002 0.00095 -0.00002 -0.00146 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S -0.00008 0.00000 0.00000 0.00000 0.00000 77 11 H 1S -0.00029 0.00000 0.00000 0.00000 0.00000 78 2S -0.00039 0.00000 0.00000 0.00000 0.00000 79 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00000 -0.00003 -0.00005 -0.00011 81 2PX 0.00000 0.00000 -0.00004 -0.00004 -0.00007 82 2PY 0.00000 0.00000 -0.00014 -0.00021 -0.00028 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S 0.00000 0.00008 -0.00214 -0.00058 -0.00073 85 3PX 0.00000 0.00008 -0.00190 -0.00042 0.00121 86 3PY 0.00000 0.00026 -0.00385 -0.00203 -0.00270 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00000 0.00000 -0.00054 -0.00198 -0.00041 89 2S 0.00000 -0.00052 0.00906 0.02724 0.00562 90 2PX 0.00000 -0.00195 0.02640 0.05258 0.01650 91 2PY 0.00000 -0.00055 0.00724 0.02173 -0.00038 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 -0.00002 0.02022 0.02494 -0.00165 94 3PX 0.00000 -0.00135 0.02734 0.01198 -0.00116 95 3PY 0.00000 0.00019 -0.00055 0.00836 -0.00323 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00005 0.00013 0.00014 101 16 H 1S 0.00000 0.00000 -0.00013 -0.00058 0.00000 102 2S 0.00000 0.00013 -0.00147 -0.00650 -0.00002 103 17 C 1S 0.00000 0.00000 -0.00021 -0.00007 -0.00104 104 2S 0.00000 -0.00020 0.00509 0.00132 0.01870 105 2PX 0.00000 -0.00016 0.00272 -0.00041 0.01125 106 2PY 0.00000 -0.00102 0.01840 0.00517 0.05308 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.00001 0.00056 0.00710 0.00005 0.02623 109 3PX 0.00005 0.00008 -0.00081 -0.00073 0.00478 110 3PY 0.00001 -0.00069 0.01726 0.00018 0.02289 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00005 0.00000 -0.00008 -0.00021 -0.00009 114 2PX -0.00004 0.00000 -0.00015 -0.00021 -0.00044 115 2PY -0.00007 0.00000 -0.00012 -0.00030 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00021 0.00006 -0.00196 -0.00197 -0.00228 118 3PX 0.00055 0.00025 -0.00343 -0.00172 -0.00497 119 3PY -0.00033 0.00007 -0.00172 -0.00039 -0.00105 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00007 0.00000 0.00000 0.00000 0.00000 122 2S 0.00056 0.00000 0.00006 0.00012 0.00013 123 20 H 1S 0.00000 0.00000 -0.00006 0.00000 -0.00031 124 2S 0.00000 0.00010 -0.00124 -0.00003 -0.00439 61 62 63 64 65 61 2PZ 0.26565 62 3S 0.00000 0.25008 63 3PX 0.00000 0.00000 0.08574 64 3PY 0.00000 0.00000 0.00000 0.16212 65 3PZ 0.13232 0.00000 0.00000 0.00000 0.20799 66 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00020 0.00000 0.00111 0.00000 68 2PX 0.00000 0.00001 -0.00019 0.00002 0.00000 69 2PY 0.00000 -0.00109 -0.00001 -0.00109 0.00000 70 2PZ -0.00001 0.00000 0.00000 0.00000 -0.00107 71 3S 0.00000 0.00292 -0.00010 -0.00236 0.00000 72 3PX 0.00000 0.00005 -0.00088 0.00001 0.00000 73 3PY 0.00000 -0.00173 -0.00011 -0.00817 0.00000 74 3PZ -0.00112 0.00000 0.00000 0.00000 -0.00871 75 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 -0.00003 -0.00004 -0.00004 0.00000 77 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 12 C 1S 0.00000 0.00000 0.00000 0.00012 0.00000 80 2S 0.00000 -0.00201 -0.00102 -0.00475 0.00000 81 2PX 0.00000 -0.00059 -0.00032 0.00044 0.00000 82 2PY 0.00000 -0.00252 -0.00201 -0.00421 0.00000 83 2PZ -0.00002 0.00000 0.00000 0.00000 -0.00079 84 3S 0.00000 -0.01005 -0.00118 -0.00605 0.00000 85 3PX 0.00000 -0.00350 -0.00005 0.00702 0.00000 86 3PY 0.00000 -0.00825 -0.00490 -0.00521 0.00000 87 3PZ -0.00103 0.00000 0.00000 0.00000 -0.00647 88 13 C 1S 0.00000 0.00202 -0.00120 0.00029 0.00000 89 2S 0.00000 0.01356 0.02468 0.01007 0.00000 90 2PX 0.00000 0.02257 0.01124 0.00202 0.00000 91 2PY 0.00000 0.01081 0.01165 -0.00982 0.00000 92 2PZ 0.01820 0.00000 0.00000 0.00000 0.03817 93 3S 0.00000 0.01496 0.01601 -0.00358 0.00000 94 3PX 0.00000 0.01967 -0.00069 -0.01245 0.00000 95 3PY 0.00000 0.00444 0.00724 -0.02114 0.00000 96 3PZ 0.03876 0.00000 0.00000 0.00000 0.08669 97 14 H 1S 0.00000 0.00001 0.00000 0.00002 0.00000 98 2S 0.00000 0.00021 -0.00001 -0.00009 0.00000 99 15 H 1S 0.00000 0.00002 0.00012 -0.00003 0.00000 100 2S 0.00000 0.00041 0.00111 0.00086 0.00000 101 16 H 1S 0.00000 -0.00063 -0.00280 0.00026 0.00000 102 2S 0.00000 -0.00183 -0.01041 0.00028 0.00000 103 17 C 1S 0.00000 0.00150 -0.00056 -0.00272 0.00000 104 2S 0.00000 0.00397 0.00658 0.03337 0.00000 105 2PX 0.00000 0.00658 -0.00826 0.01239 0.00000 106 2PY 0.00000 0.02202 0.00390 0.03163 0.00000 107 2PZ 0.00385 0.00000 0.00000 0.00000 0.00682 108 3S 0.00000 -0.00399 0.00522 0.04100 0.00000 109 3PX 0.00000 0.00331 -0.01337 0.00575 0.00000 110 3PY 0.00000 0.01993 -0.00147 0.01053 0.00000 111 3PZ 0.00658 0.00000 0.00000 0.00000 0.00814 112 18 C 1S 0.00000 -0.00001 -0.00006 0.00011 0.00000 113 2S 0.00000 -0.00182 -0.00161 -0.00272 0.00000 114 2PX 0.00000 -0.00439 -0.00330 -0.00402 0.00000 115 2PY 0.00000 -0.00088 0.00219 -0.00006 0.00000 116 2PZ -0.00004 0.00000 0.00000 0.00000 -0.00157 117 3S 0.00000 -0.00656 -0.00351 -0.00934 0.00000 118 3PX 0.00000 -0.01177 -0.00440 -0.01295 0.00000 119 3PY 0.00000 -0.00422 0.00530 -0.00067 0.00000 120 3PZ -0.00153 0.00000 0.00000 0.00000 -0.00989 121 19 H 1S 0.00000 0.00007 -0.00001 0.00009 0.00000 122 2S 0.00000 0.00078 0.00020 0.00094 0.00000 123 20 H 1S 0.00000 -0.00086 -0.00030 -0.00358 0.00000 124 2S 0.00000 -0.00221 -0.00037 -0.01202 0.00000 66 67 68 69 70 66 9 C 1S 2.05149 67 2S -0.00320 0.24086 68 2PX 0.00000 0.00000 0.37822 69 2PY 0.00000 0.00000 0.00000 0.36871 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.25668 71 3S -0.04500 0.17474 0.00000 0.00000 0.00000 72 3PX 0.00000 0.00000 0.07687 0.00000 0.00000 73 3PY 0.00000 0.00000 0.00000 0.13177 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.13335 75 10 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 76 2S 0.00000 0.00003 -0.00019 0.00007 0.00000 77 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 12 C 1S 0.00000 -0.00051 -0.00159 -0.00076 0.00000 80 2S -0.00050 0.00875 0.02169 0.01066 0.00000 81 2PX -0.00164 0.02284 0.03486 0.02602 0.00000 82 2PY -0.00071 0.00960 0.02587 0.00257 0.00000 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.01839 84 3S 0.00120 0.01721 0.02345 0.00762 0.00000 85 3PX -0.00008 0.02380 0.00735 0.00499 0.00000 86 3PY -0.00014 0.00061 0.00897 -0.00379 0.00000 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.04037 88 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 -0.00002 -0.00003 -0.00010 0.00000 90 2PX 0.00000 -0.00002 -0.00002 -0.00004 0.00000 91 2PY 0.00000 -0.00011 -0.00014 -0.00033 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 93 3S 0.00000 -0.00168 -0.00045 -0.00115 0.00000 94 3PX 0.00001 -0.00138 -0.00012 0.00040 0.00000 95 3PY 0.00016 -0.00346 -0.00170 -0.00383 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00080 97 14 H 1S -0.00209 0.02771 0.00045 0.08907 0.00000 98 2S -0.00063 0.01091 0.00028 0.04022 0.00000 99 15 H 1S 0.00000 -0.00017 -0.00057 -0.00002 0.00000 100 2S 0.00021 -0.00201 -0.00545 -0.00024 0.00000 101 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00003 0.00010 0.00013 0.00000 103 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 3S 0.24143 72 3PX 0.00000 0.05476 73 3PY 0.00000 0.00000 0.16743 74 3PZ 0.00000 0.00000 0.00000 0.21774 75 10 H 1S 0.00002 0.00024 -0.00006 0.00000 0.22224 76 2S 0.00011 0.00062 0.00060 0.00000 0.08368 77 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 78 2S -0.00002 -0.00005 0.00000 0.00000 -0.00039 79 12 C 1S 0.00163 -0.00077 0.00013 0.00000 0.00000 80 2S 0.01679 0.01138 0.01440 0.00000 0.00000 81 2PX 0.02193 0.00539 0.00822 0.00000 0.00000 82 2PY 0.01207 0.01042 -0.00669 0.00000 0.00000 83 2PZ 0.00000 0.00000 0.00000 0.03959 0.00000 84 3S 0.01645 0.01320 0.00785 0.00000 0.00000 85 3PX 0.01960 -0.00406 -0.00625 0.00000 0.00000 86 3PY 0.00472 0.00432 -0.01704 0.00000 0.00000 87 3PZ 0.00000 0.00000 0.00000 0.09138 0.00000 88 13 C 1S 0.00000 0.00005 0.00012 0.00000 0.00000 89 2S -0.00161 -0.00041 -0.00428 0.00000 0.00000 90 2PX -0.00008 -0.00010 0.00062 0.00000 0.00000 91 2PY -0.00136 -0.00139 -0.00441 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 -0.00069 0.00000 93 3S -0.00717 -0.00094 -0.00672 0.00000 0.00000 94 3PX -0.00120 0.00052 0.00503 0.00000 0.00000 95 3PY -0.00521 -0.00386 -0.00662 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 -0.00618 0.00000 97 14 H 1S 0.03985 0.00040 0.09374 0.00000 0.00000 98 2S 0.01889 0.00031 0.06207 0.00000 0.00022 99 15 H 1S -0.00137 -0.00489 0.00078 0.00000 0.00000 100 2S -0.00484 -0.00984 0.00063 0.00000 0.00000 101 16 H 1S 0.00000 0.00009 -0.00002 0.00000 0.00000 102 2S 0.00012 0.00071 0.00078 0.00000 0.00000 103 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00001 0.00000 0.00001 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00007 0.00000 0.00004 0.00000 0.00000 109 3PX 0.00000 0.00002 -0.00001 0.00000 0.00000 110 3PY 0.00021 0.00003 0.00014 0.00000 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S -0.00002 -0.00002 -0.00004 0.00000 0.00000 118 3PX -0.00001 0.00001 -0.00003 0.00000 0.00000 119 3PY -0.00007 -0.00006 -0.00011 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00006 0.00000 121 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 2S 0.08151 77 11 H 1S -0.00039 0.22355 78 2S -0.00072 0.08599 0.08377 79 12 C 1S 0.00000 0.00000 0.00000 2.05146 80 2S 0.00000 0.00000 0.00000 -0.00303 0.23717 81 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S 0.00002 0.00000 0.00000 -0.04632 0.18539 85 3PX 0.00004 0.00000 0.00000 0.00000 0.00000 86 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00032 89 2S 0.00000 0.00000 0.00000 -0.00033 0.00646 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 91 2PY 0.00000 0.00000 0.00000 -0.00166 0.02612 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 0.00000 0.00125 0.01471 94 3PX 0.00000 0.00000 0.00000 -0.00001 -0.00042 95 3PY 0.00000 0.00000 0.00000 -0.00069 0.02361 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.00022 0.00000 0.00000 0.00000 -0.00016 98 2S 0.00140 0.00000 0.00000 0.00020 -0.00194 99 15 H 1S 0.00000 0.00000 0.00000 -0.00209 0.02756 100 2S 0.00000 0.00000 0.00000 -0.00078 0.01222 101 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00012 102 2S 0.00000 0.00000 0.00000 0.00016 -0.00149 103 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 118 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 119 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2PX 0.37399 82 2PY 0.00000 0.36849 83 2PZ 0.00000 0.00000 0.26220 84 3S 0.00000 0.00000 0.00000 0.26385 85 3PX 0.11833 0.00000 0.00000 0.00000 0.13908 86 3PY 0.00000 0.09273 0.00000 0.00000 0.00000 87 3PZ 0.00000 0.00000 0.13737 0.00000 0.00000 88 13 C 1S 0.00000 -0.00167 0.00000 0.00107 0.00000 89 2S 0.00004 0.02634 0.00000 0.01424 0.00046 90 2PX 0.00071 0.00011 0.00000 0.00016 -0.00679 91 2PY 0.00010 0.07884 0.00000 0.03121 0.00016 92 2PZ 0.00000 0.00000 0.00981 0.00000 0.00000 93 3S -0.00004 0.03519 0.00000 0.01577 0.00027 94 3PX -0.00574 -0.00016 0.00000 -0.00018 -0.02613 95 3PY -0.00021 0.02945 0.00000 0.02470 -0.00021 96 3PZ 0.00000 0.00000 0.02064 0.00000 0.00000 97 14 H 1S -0.00015 -0.00039 0.00000 -0.00073 0.00190 98 2S -0.00173 -0.00353 0.00000 -0.00293 0.00061 99 15 H 1S 0.07219 0.01792 0.00000 0.04227 0.07330 100 2S 0.03312 0.00819 0.00000 0.02153 0.04962 101 16 H 1S -0.00007 -0.00040 0.00000 -0.00093 -0.00288 102 2S -0.00053 -0.00443 0.00000 -0.00331 -0.00348 103 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 -0.00001 -0.00001 105 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 106 2PY 0.00000 0.00000 0.00000 0.00000 -0.00003 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00001 0.00003 0.00000 -0.00006 -0.00002 109 3PX 0.00000 0.00001 0.00000 -0.00002 -0.00001 110 3PY 0.00002 0.00007 0.00000 0.00004 -0.00002 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 118 3PX 0.00000 0.00000 0.00000 -0.00002 0.00001 119 3PY 0.00000 0.00000 0.00000 -0.00001 -0.00001 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00001 0.00001 86 87 88 89 90 86 3PY 0.08357 87 3PZ 0.00000 0.22580 88 13 C 1S -0.00047 0.00000 2.05159 89 2S 0.02286 0.00000 -0.00314 0.24102 90 2PX 0.00030 0.00000 0.00000 0.00000 0.37942 91 2PY 0.02832 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.02155 0.00000 0.00000 0.00000 93 3S 0.02982 0.00000 -0.04632 0.17794 0.00000 94 3PX 0.00017 0.00000 0.00000 0.00000 0.11628 95 3PY 0.00953 0.00000 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.04340 0.00000 0.00000 0.00000 97 14 H 1S -0.00601 0.00000 0.00000 0.00000 0.00000 98 2S -0.00952 0.00000 0.00000 0.00003 0.00001 99 15 H 1S 0.01813 0.00000 0.00000 -0.00012 -0.00010 100 2S 0.01262 0.00000 0.00017 -0.00159 -0.00077 101 16 H 1S -0.00184 0.00000 -0.00209 0.02782 0.06679 102 2S -0.00640 0.00000 -0.00069 0.01105 0.03028 103 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00001 0.00000 0.00000 -0.00001 -0.00001 105 2PX 0.00004 0.00000 0.00000 -0.00002 -0.00003 106 2PY 0.00004 0.00000 0.00000 -0.00003 -0.00007 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00033 0.00000 0.00001 0.00004 -0.00046 109 3PX 0.00033 0.00000 0.00005 -0.00080 -0.00065 110 3PY 0.00054 0.00000 -0.00001 0.00031 -0.00084 111 3PZ 0.00000 -0.00009 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S -0.00002 0.00000 0.00000 0.00000 0.00003 118 3PX -0.00008 0.00000 0.00000 0.00002 0.00006 119 3PY 0.00000 0.00000 0.00000 -0.00001 0.00002 120 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00001 0.00000 0.00000 0.00002 -0.00004 91 92 93 94 95 91 2PY 0.37184 92 2PZ 0.00000 0.25187 93 3S 0.00000 0.00000 0.25660 94 3PX 0.00000 0.00000 0.00000 0.14043 95 3PY 0.09880 0.00000 0.00000 0.00000 0.09414 96 3PZ 0.00000 0.12940 0.00000 0.00000 0.00000 97 14 H 1S 0.00000 0.00000 0.00001 -0.00003 0.00013 98 2S 0.00022 0.00000 0.00025 0.00001 0.00169 99 15 H 1S -0.00041 0.00000 -0.00159 -0.00303 -0.00168 100 2S -0.00456 0.00000 -0.00558 -0.00347 -0.00645 101 16 H 1S 0.02317 0.00000 0.03724 0.07105 0.02419 102 2S 0.00992 0.00000 0.01535 0.04661 0.01590 103 17 C 1S 0.00000 0.00000 -0.00006 -0.00011 0.00007 104 2S -0.00003 0.00000 0.00084 0.00141 -0.00125 105 2PX -0.00006 0.00000 -0.00001 0.00040 -0.00060 106 2PY -0.00007 0.00000 0.00062 0.00115 -0.00191 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.00069 0.00000 0.00433 0.00265 -0.00344 109 3PX -0.00044 0.00000 -0.00082 -0.00005 0.00068 110 3PY -0.00038 0.00000 0.00289 0.00060 -0.00230 111 3PZ 0.00000 -0.00022 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00001 0.00002 0.00002 114 2PX 0.00000 0.00000 0.00004 0.00005 0.00000 115 2PY 0.00000 0.00000 0.00003 0.00007 0.00002 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00002 0.00000 0.00001 0.00012 0.00026 118 3PX 0.00009 0.00000 0.00013 -0.00006 0.00056 119 3PY -0.00001 0.00000 0.00020 0.00047 0.00004 120 3PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 -0.00002 -0.00003 -0.00001 123 20 H 1S 0.00000 0.00000 0.00000 0.00002 0.00012 124 2S 0.00000 0.00000 -0.00018 -0.00034 0.00119 96 97 98 99 100 96 3PZ 0.20925 97 14 H 1S 0.00000 0.22224 98 2S 0.00000 0.08368 0.08150 99 15 H 1S 0.00000 -0.00002 -0.00039 0.22355 100 2S 0.00000 -0.00039 -0.00072 0.08598 0.08376 101 16 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00026 102 2S 0.00000 0.00000 -0.00008 -0.00029 -0.00039 103 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ -0.00012 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00000 0.00000 0.00000 -0.00002 109 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 110 3PY 0.00000 0.00000 0.00000 0.00000 -0.00003 111 3PZ -0.00212 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PZ -0.00004 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ -0.00094 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 16 H 1S 0.22233 102 2S 0.08280 0.07953 103 17 C 1S 0.00000 0.00000 2.05174 104 2S 0.00000 0.00005 -0.00317 0.23878 105 2PX 0.00000 -0.00004 0.00000 0.00000 0.38005 106 2PY 0.00000 -0.00007 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.00001 0.00021 -0.04496 0.18178 0.00000 109 3PX 0.00001 0.00055 0.00000 0.00000 0.09501 110 3PY 0.00000 -0.00033 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.00000 0.00000 -0.00060 -0.00268 113 2S 0.00000 0.00000 -0.00060 0.00993 0.03512 114 2PX 0.00000 0.00000 -0.00268 0.03511 0.09063 115 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 -0.00001 0.00148 0.01685 0.03323 118 3PX 0.00000 0.00005 0.00007 0.02252 0.02283 119 3PY 0.00000 0.00001 0.00000 -0.00001 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 0.00000 0.00000 -0.00014 -0.00040 122 2S 0.00000 0.00000 0.00020 -0.00204 -0.00444 123 20 H 1S 0.00000 0.00007 -0.00220 0.02896 0.03139 124 2S 0.00007 0.00057 -0.00080 0.01249 0.01380 106 107 108 109 110 106 2PY 0.35302 107 2PZ 0.00000 0.26591 108 3S 0.00000 0.00000 0.25331 109 3PX 0.00000 0.00000 0.00000 0.08828 110 3PY 0.10784 0.00000 0.00000 0.00000 0.11922 111 3PZ 0.00000 0.14053 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.00000 0.00148 0.00007 0.00000 113 2S 0.00000 0.00000 0.01685 0.02251 0.00001 114 2PX 0.00000 0.00000 0.03322 0.02282 0.00000 115 2PY 0.00241 0.00000 0.00001 0.00001 -0.00641 116 2PZ 0.00000 0.02354 0.00000 0.00000 0.00000 117 3S -0.00001 0.00000 0.01645 0.01921 0.00000 118 3PX -0.00001 0.00000 0.01921 0.00427 -0.00001 119 3PY -0.00640 0.00000 0.00000 0.00001 -0.02524 120 3PZ 0.00000 0.05042 0.00000 0.00000 0.00000 121 19 H 1S -0.00006 0.00000 -0.00026 -0.00026 -0.00268 122 2S -0.00040 0.00000 -0.00163 -0.00317 -0.00341 123 20 H 1S 0.05796 0.00000 0.04171 0.03146 0.05827 124 2S 0.02591 0.00000 0.01827 0.02065 0.03885 111 112 113 114 115 111 3PZ 0.23369 112 18 C 1S 0.00000 2.05173 113 2S 0.00000 -0.00317 0.23877 114 2PX 0.00000 0.00000 0.00000 0.38007 115 2PY 0.00000 0.00000 0.00000 0.00000 0.35297 116 2PZ 0.05042 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 -0.04496 0.18177 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.09507 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.10778 120 3PZ 0.11709 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 -0.00220 0.02896 0.03149 0.05786 122 2S 0.00000 -0.00080 0.01249 0.01384 0.02587 123 20 H 1S 0.00000 0.00000 -0.00014 -0.00039 -0.00006 124 2S 0.00000 0.00020 -0.00204 -0.00444 -0.00040 116 117 118 119 120 116 2PZ 0.26595 117 3S 0.00000 0.25332 118 3PX 0.00000 0.00000 0.08838 119 3PY 0.00000 0.00000 0.00000 0.11912 120 3PZ 0.14055 0.00000 0.00000 0.00000 0.23373 121 19 H 1S 0.00000 0.04170 0.03155 0.05818 0.00000 122 2S 0.00000 0.01827 0.02071 0.03879 0.00000 123 20 H 1S 0.00000 -0.00026 -0.00026 -0.00269 0.00000 124 2S 0.00000 -0.00163 -0.00316 -0.00342 0.00000 121 122 123 124 121 19 H 1S 0.22036 122 2S 0.08129 0.07627 123 20 H 1S 0.00000 -0.00012 0.22037 124 2S -0.00012 0.00029 0.08129 0.07627 Gross orbital populations: 1 1 1 C 1S 1.99664 2 2S 0.60051 3 2PX 0.70514 4 2PY 0.69344 5 2PZ 0.46689 6 3S 0.57214 7 3PX 0.35753 8 3PY 0.27499 9 3PZ 0.50693 10 2 C 1S 1.99671 11 2S 0.60390 12 2PX 0.72778 13 2PY 0.67187 14 2PZ 0.49050 15 3S 0.50352 16 3PX 0.22190 17 3PY 0.32720 18 3PZ 0.50293 19 3 C 1S 1.99691 20 2S 0.60543 21 2PX 0.69702 22 2PY 0.72439 23 2PZ 0.51448 24 3S 0.51279 25 3PX 0.32765 26 3PY 0.29047 27 3PZ 0.51725 28 4 C 1S 1.99669 29 2S 0.60436 30 2PX 0.70071 31 2PY 0.71279 32 2PZ 0.48891 33 3S 0.48235 34 3PX 0.32994 35 3PY 0.20137 36 3PZ 0.49866 37 5 C 1S 1.99658 38 2S 0.60019 39 2PX 0.70543 40 2PY 0.68684 41 2PZ 0.47407 42 3S 0.55325 43 3PX 0.19073 44 3PY 0.41987 45 3PZ 0.51524 46 6 C 1S 1.99654 47 2S 0.59510 48 2PX 0.69682 49 2PY 0.68978 50 2PZ 0.48513 51 3S 0.59258 52 3PX 0.36003 53 3PY 0.24402 54 3PZ 0.53530 55 7 H 1S 0.54319 56 2S 0.25641 57 8 C 1S 1.99671 58 2S 0.60391 59 2PX 0.72790 60 2PY 0.67190 61 2PZ 0.49052 62 3S 0.50361 63 3PX 0.22206 64 3PY 0.32716 65 3PZ 0.50294 66 9 C 1S 1.99658 67 2S 0.60021 68 2PX 0.70549 69 2PY 0.68689 70 2PZ 0.47408 71 3S 0.55329 72 3PX 0.19074 73 3PY 0.41995 74 3PZ 0.51526 75 10 H 1S 0.54326 76 2S 0.25924 77 11 H 1S 0.54517 78 2S 0.26613 79 12 C 1S 1.99654 80 2S 0.59512 81 2PX 0.69672 82 2PY 0.68999 83 2PZ 0.48513 84 3S 0.59252 85 3PX 0.36031 86 3PY 0.24370 87 3PZ 0.53530 88 13 C 1S 1.99664 89 2S 0.60053 90 2PX 0.70510 91 2PY 0.69356 92 2PZ 0.46692 93 3S 0.57191 94 3PX 0.35715 95 3PY 0.27516 96 3PZ 0.50696 97 14 H 1S 0.54326 98 2S 0.25924 99 15 H 1S 0.54518 100 2S 0.26612 101 16 H 1S 0.54320 102 2S 0.25640 103 17 C 1S 1.99658 104 2S 0.59674 105 2PX 0.70882 106 2PY 0.66088 107 2PZ 0.48701 108 3S 0.56476 109 3PX 0.26504 110 3PY 0.32330 111 3PZ 0.52623 112 18 C 1S 1.99658 113 2S 0.59673 114 2PX 0.70885 115 2PY 0.66082 116 2PZ 0.48707 117 3S 0.56468 118 3PX 0.26525 119 3PY 0.32301 120 3PZ 0.52628 121 19 H 1S 0.54057 122 2S 0.25738 123 20 H 1S 0.54058 124 2S 0.25738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.942463 0.549592 -0.058603 -0.024349 -0.060687 0.472062 2 C 0.549592 4.962023 0.440317 -0.018741 -0.023651 -0.071052 3 C -0.058603 0.440317 5.238374 0.489532 -0.049809 -0.023048 4 C -0.024349 -0.018741 0.489532 4.917739 0.441749 -0.067899 5 C -0.060687 -0.023651 -0.049809 0.441749 4.914028 0.572069 6 C 0.472062 -0.071052 -0.023048 -0.067899 0.572069 4.974555 7 H 0.376599 -0.023654 0.002909 0.000182 0.001925 -0.025740 8 C 0.003781 -0.049487 0.440538 -0.018830 0.002860 0.000801 9 C 0.000095 0.002856 -0.049803 0.442091 -0.012552 0.001087 10 H 0.002301 0.000150 0.002555 -0.032068 0.381197 -0.024371 11 H -0.029227 0.002808 0.000171 0.002815 -0.027745 0.385779 12 C 0.000009 0.000801 -0.023102 -0.067885 0.001088 -0.000087 13 C -0.000154 0.003767 -0.058578 -0.024369 0.000096 0.000009 14 H 0.000004 -0.000107 0.002557 -0.032034 0.001419 0.000045 15 H 0.000000 -0.000005 0.000170 0.002817 -0.000071 0.000001 16 H 0.000002 -0.000175 0.002909 0.000181 0.000003 0.000000 17 C 0.001185 -0.098432 -0.087491 0.002514 -0.000299 -0.000136 18 C -0.001590 0.392186 -0.087567 0.002509 0.000591 0.001213 19 H 0.000805 -0.025268 0.002186 -0.000084 -0.000004 0.000023 20 H -0.000064 0.002374 0.002185 -0.000084 0.000002 0.000001 7 8 9 10 11 12 1 C 0.376599 0.003781 0.000095 0.002301 -0.029227 0.000009 2 C -0.023654 -0.049487 0.002856 0.000150 0.002808 0.000801 3 C 0.002909 0.440538 -0.049803 0.002555 0.000171 -0.023102 4 C 0.000182 -0.018830 0.442091 -0.032068 0.002815 -0.067885 5 C 0.001925 0.002860 -0.012552 0.381197 -0.027745 0.001088 6 C -0.025740 0.000801 0.001087 -0.024371 0.385779 -0.000087 7 H 0.467460 -0.000175 0.000003 -0.000089 -0.000956 0.000000 8 C -0.000175 4.962637 -0.023727 -0.000107 -0.000005 -0.071009 9 C 0.000003 -0.023727 4.914375 0.001421 -0.000071 0.571762 10 H -0.000089 -0.000107 0.001421 0.471115 -0.001505 0.000045 11 H -0.000956 -0.000005 -0.000071 -0.001505 0.479297 0.000001 12 C 0.000000 -0.071009 0.571762 0.000045 0.000001 4.974555 13 C 0.000002 0.549303 -0.060700 0.000004 0.000000 0.472378 14 H 0.000000 0.000150 0.381192 0.001845 -0.000001 -0.024385 15 H 0.000000 0.002809 -0.027768 -0.000001 0.000000 0.385783 16 H 0.000000 -0.023690 0.001928 0.000000 0.000000 -0.025719 17 C 0.000053 0.392225 0.000592 0.000002 0.000002 0.001213 18 C 0.000379 -0.098454 -0.000299 0.000002 -0.000063 -0.000136 19 H 0.000705 0.002373 0.000002 0.000000 0.000001 0.000001 20 H -0.000001 -0.025270 -0.000004 0.000000 0.000000 0.000023 13 14 15 16 17 18 1 C -0.000154 0.000004 0.000000 0.000002 0.001185 -0.001590 2 C 0.003767 -0.000107 -0.000005 -0.000175 -0.098432 0.392186 3 C -0.058578 0.002557 0.000170 0.002909 -0.087491 -0.087567 4 C -0.024369 -0.032034 0.002817 0.000181 0.002514 0.002509 5 C 0.000096 0.001419 -0.000071 0.000003 -0.000299 0.000591 6 C 0.000009 0.000045 0.000001 0.000000 -0.000136 0.001213 7 H 0.000002 0.000000 0.000000 0.000000 0.000053 0.000379 8 C 0.549303 0.000150 0.002809 -0.023690 0.392225 -0.098454 9 C -0.060700 0.381192 -0.027768 0.001928 0.000592 -0.000299 10 H 0.000004 0.001845 -0.000001 0.000000 0.000002 0.000002 11 H 0.000000 -0.000001 0.000000 0.000000 0.000002 -0.000063 12 C 0.472378 -0.024385 0.385783 -0.025719 0.001213 -0.000136 13 C 4.942088 0.002302 -0.029196 0.376617 -0.001576 0.001185 14 H 0.002302 0.471096 -0.001506 -0.000089 0.000002 0.000002 15 H -0.029196 -0.001506 0.479279 -0.000958 -0.000063 0.000002 16 H 0.376617 -0.000089 -0.000958 0.467454 0.000378 0.000053 17 C -0.001576 0.000002 -0.000063 0.000378 4.938045 0.623126 18 C 0.001185 0.000002 0.000002 0.000053 0.623126 4.938115 19 H -0.000064 0.000000 0.000000 -0.000001 -0.018691 0.376702 20 H 0.000805 0.000000 0.000001 0.000706 0.376704 -0.018693 19 20 1 C 0.000805 -0.000064 2 C -0.025268 0.002374 3 C 0.002186 0.002185 4 C -0.000084 -0.000084 5 C -0.000004 0.000002 6 C 0.000023 0.000001 7 H 0.000705 -0.000001 8 C 0.002373 -0.025270 9 C 0.000002 -0.000004 10 H 0.000000 0.000000 11 H 0.000001 0.000000 12 C 0.000001 0.000023 13 C -0.000064 0.000805 14 H 0.000000 0.000000 15 H 0.000000 0.000001 16 H -0.000001 0.000706 17 C -0.018691 0.376704 18 C 0.376702 -0.018693 19 H 0.459208 0.000053 20 H 0.000053 0.459217 Mulliken atomic charges: 1 1 C -0.174222 2 C -0.046303 3 C -0.186402 4 C -0.015785 5 C -0.142207 6 C -0.195312 7 H 0.200398 8 C -0.046725 9 C -0.142481 10 H 0.197504 11 H 0.188699 12 C -0.195336 13 C -0.173919 14 H 0.197506 15 H 0.188705 16 H 0.200401 17 C -0.129353 18 C -0.129264 19 H 0.202053 20 H 0.202044 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026175 2 C -0.046303 3 C -0.186402 4 C -0.015785 5 C 0.055297 6 C -0.006613 7 H 0.000000 8 C -0.046725 9 C 0.055025 10 H 0.000000 11 H 0.000000 12 C -0.006631 13 C 0.026482 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.072691 18 C 0.072789 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1631.9377 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.2148 Z= 0.0000 Tot= 0.2148 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.0079 YY= -60.4170 ZZ= -75.6282 XY= 0.0006 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0098 YY= 4.6007 ZZ= -10.6105 XY= 0.0006 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0175 YYY= -2.8264 ZZZ= 0.0000 XYY= 0.0130 XXY= 1.6415 XXZ= 0.0000 XZZ= 0.0012 YZZ= -0.2119 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1064.5728 YYYY= -888.8032 ZZZZ= -79.6042 XXXY= -0.0491 XXXZ= 0.0000 YYYX= -0.0634 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -326.5318 XXZZ= -237.4879 YYZZ= -199.0358 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0224 N-N= 6.155964668418D+02 E-N=-2.299651931226D+03 KE= 4.590443129767D+02 Symmetry A' KE= 4.469325719148D+02 Symmetry A" KE= 1.211174106185D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.222886 15.987921 2 O -11.222848 15.988005 3 O -11.219766 15.988038 4 O -11.219400 15.986877 5 O -11.218861 15.987084 6 O -11.215402 15.987670 7 O -11.215320 15.988257 8 O -11.215289 15.988152 9 O -11.215183 15.988249 10 O -11.215030 15.985384 11 O -11.213937 15.991044 12 O -11.193369 15.984639 13 O -1.205004 1.466510 14 O -1.116514 1.506094 15 O -1.115736 1.508058 16 O -1.014983 1.619653 17 O -0.993522 1.635651 18 O -0.981220 1.658026 19 O -0.868810 1.537499 20 O -0.843921 1.479395 21 O -0.794082 1.426704 22 O -0.781456 1.322474 23 O -0.707940 1.316614 24 O -0.696524 1.226648 25 O -0.659251 1.269558 26 O -0.634976 1.202187 27 O -0.611106 1.360054 28 O -0.586685 1.380735 29 O -0.584692 1.495397 30 O -0.557387 1.295585 31 O -0.554268 0.852412 32 O -0.549526 1.423353 33 O -0.506344 1.428356 34 O -0.475797 1.522282 35 O -0.467572 1.534133 36 O -0.451212 0.941542 37 O -0.443266 0.950522 38 O -0.319629 1.080384 39 O -0.300607 1.132947 40 O -0.300494 1.098063 41 V 0.062143 1.177033 42 V 0.141234 1.259948 43 V 0.216568 1.326583 44 V 0.219005 1.296278 45 V 0.244491 0.821810 46 V 0.265227 0.847567 47 V 0.284338 0.836731 48 V 0.294958 0.915757 49 V 0.303651 0.938140 50 V 0.328370 0.994015 51 V 0.331568 1.432496 52 V 0.332419 0.964666 53 V 0.345174 0.996170 54 V 0.412897 1.792343 55 V 0.447282 1.336459 56 V 0.448020 1.695341 57 V 0.450259 1.560324 58 V 0.491463 1.763241 59 V 0.506449 1.762941 60 V 0.525283 1.641488 61 V 0.533328 1.598270 62 V 0.582763 1.745913 63 V 0.639190 1.819456 64 V 0.662933 2.226068 65 V 0.752751 3.043142 66 V 0.754132 2.262895 67 V 0.773513 2.080276 68 V 0.808717 2.417959 69 V 0.825070 2.271805 70 V 0.858740 2.515111 71 V 0.862702 2.323526 72 V 0.877210 2.336185 73 V 0.886660 2.410429 74 V 0.907249 2.137964 75 V 0.909343 2.385187 76 V 0.917706 2.403808 77 V 0.924217 2.447449 78 V 0.933936 2.481752 79 V 0.938215 2.480785 80 V 0.946152 2.349723 81 V 0.948418 2.671037 82 V 0.959823 2.401898 83 V 0.977281 2.433948 84 V 0.982783 2.530225 85 V 1.008997 2.595515 86 V 1.021940 2.593661 87 V 1.036153 2.273981 88 V 1.050979 2.622523 89 V 1.078248 2.601290 90 V 1.124966 2.640658 91 V 1.173414 3.162615 92 V 1.184583 3.327404 93 V 1.190877 3.183222 94 V 1.200079 3.330023 95 V 1.200798 2.658954 96 V 1.207546 3.396951 97 V 1.214806 3.311455 98 V 1.253112 3.007283 99 V 1.253751 3.165284 100 V 1.297569 3.014218 101 V 1.327097 2.862051 102 V 1.345776 3.284356 103 V 1.357578 2.853925 104 V 1.369606 3.151982 105 V 1.427355 2.955712 106 V 1.452693 2.892361 107 V 1.478797 2.571631 108 V 1.485494 2.738886 109 V 1.504569 2.496302 110 V 1.533063 2.838489 111 V 1.605996 2.973165 112 V 1.614475 2.898994 113 V 1.665735 2.864870 114 V 1.702268 2.721237 115 V 1.722827 2.895583 116 V 1.730146 2.981338 117 V 1.875008 3.107081 118 V 1.906871 3.207888 119 V 1.922299 3.111551 120 V 1.929968 3.100745 121 V 1.967633 3.224776 122 V 2.077375 3.124698 123 V 2.383687 3.506183 124 V 2.436175 3.317652 Total kinetic energy from orbitals= 4.590443129767D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Mar 4 17:56:25 2011, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-28-12-2\FOpt\RHF\4-31G\C12H8\SLI1\04-Mar-2011\0\\#p HF/4- 31g opt pop=full\\HF opt for RAS(12,20)\\0,1\C,2.3723389094,0.29894024 36,0.\C,1.1675702303,0.9281573913,0.\C,0.0014560287,0.1376692358,0.\C, -0.0142577931,-1.2382797852,0.\C,1.2564937814,-1.8752190854,0.\C,2.396 3379479,-1.1236246253,0.\H,3.2990247784,0.838709837,0.\C,-1.1458997746 ,0.9541172837,0.\C,-1.2987150549,-1.846043883,0.\H,1.3187999107,-2.946 2233951,0.\H,3.3488906902,-1.6154690722,0.\C,-2.4213904374,-1.06866476 09,0.\C,-2.3649806415,0.3525367126,0.\H,-1.3857028127,-2.9153297376,0. \H,-3.3846543949,-1.5391459694,0.\H,-3.2788379736,0.9137036577,0.\C,-0 .6445608923,2.3457183971,0.\C,0.697647843,2.3306514499,0.\H,1.33690738 54,3.187197289,0.\H,-1.2644019103,3.2164040164,0.\\Version=EM64L-GDVRe vH.01\State=1-A'\HF=-458.4171588\RMSD=5.609e-09\RMSF=1.193e-04\Dipole= -0.0008261,-0.0845186,0.\Quadrupole=4.4680334,3.4206255,-7.8886589,-0. 0116417,0.,0.\PG=CS [SG(C12H8)]\\@ The archive entry for this job was punched. THE MOLECULE ALSO HAS A BODY. WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Fri Mar 4 17:56:25 2011. Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.5235678.cx1/Gau-8094.inp -scrdir=/tmp/pbs.5235678.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 8096. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is the private, development version of the the Gaussian(R) DV system of programs. 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 Development Version, Revision H.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, 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, P. V. Parandekar, N. J. Mayhall, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian DV: EM64L-GDVRevH.01 11-Feb-2009 4-Mar-2011 ****************************************** %subst l510 /home/gaussian-devel/gaussiandvh01_pgi_725/shaopeng_casras %nosave %chk=RAS12_24212_test_ori %mem=400MW ---------------------------------------------------------------------- #p cas(12,20,rasscf(2,4,2,12))/4-31g guess=(read,alter) geom=check nos ymm ---------------------------------------------------------------------- 1/29=2,38=1/1; 2/12=2,15=1,40=1/2; 3/5=1,14=-4,16=1,25=1,32=1,116=101/1,2,3; 4/5=1,8=1,17=12,18=20,96=2120204/1,5; 5/5=2,38=6,96=2120204/10; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Fri Mar 4 17:56:25 2011, MaxMem= 419430400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) ---------------------------------------------------------------------- RASSCF(12,4+4+12)/4-31G orbital switch according to HF opt calculation ---------------------------------------------------------------------- Redundant internal coordinates taken from checkpoint file: RAS12_24212_test_ori.chk Charge = 0 Multiplicity = 1 C,0,2.3723389094,0.2989402436,0. C,0,1.1675702303,0.9281573913,0. C,0,0.0014560287,0.1376692358,0. C,0,-0.0142577931,-1.2382797852,0. C,0,1.2564937814,-1.8752190854,0. C,0,2.3963379479,-1.1236246253,0. H,0,3.2990247784,0.838709837,0. C,0,-1.1458997746,0.9541172837,0. C,0,-1.2987150549,-1.846043883,0. H,0,1.3187999107,-2.9462233951,0. H,0,3.3488906902,-1.6154690722,0. C,0,-2.4213904374,-1.0686647609,0. C,0,-2.3649806415,0.3525367126,0. H,0,-1.3857028127,-2.9153297376,0. H,0,-3.3846543949,-1.5391459694,0. H,0,-3.2788379736,0.9137036577,0. C,0,-0.6445608923,2.3457183971,0. C,0,0.697647843,2.3306514499,0. H,0,1.3369073854,3.187197289,0. H,0,-1.2644019103,3.2164040164,0. Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 12 1 12 12 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 NucSpn= 0 0 0 0 0 0 1 0 0 1 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 12 12 1 1 1 12 12 1 1 AtmWgt= 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 0 1 1 1 0 0 1 1 AtZEff= -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 Leave Link 101 at Fri Mar 4 17:56:26 2011, MaxMem= 419430400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.372339 0.298940 0.000000 2 6 0 1.167570 0.928157 0.000000 3 6 0 0.001456 0.137669 0.000000 4 6 0 -0.014258 -1.238280 0.000000 5 6 0 1.256494 -1.875219 0.000000 6 6 0 2.396338 -1.123625 0.000000 7 1 0 3.299025 0.838710 0.000000 8 6 0 -1.145900 0.954117 0.000000 9 6 0 -1.298715 -1.846044 0.000000 10 1 0 1.318800 -2.946223 0.000000 11 1 0 3.348891 -1.615469 0.000000 12 6 0 -2.421390 -1.068665 0.000000 13 6 0 -2.364981 0.352537 0.000000 14 1 0 -1.385703 -2.915330 0.000000 15 1 0 -3.384654 -1.539146 0.000000 16 1 0 -3.278838 0.913704 0.000000 17 6 0 -0.644561 2.345718 0.000000 18 6 0 0.697648 2.330651 0.000000 19 1 0 1.336907 3.187197 0.000000 20 1 0 -1.264402 3.216404 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359184 0.000000 3 C 2.376361 1.408792 0.000000 4 C 2.838818 2.467826 1.376039 0.000000 5 C 2.443784 2.804786 2.372096 1.421443 0.000000 6 C 1.422767 2.391585 2.706718 2.413321 1.365335 7 H 1.072426 2.133331 3.371263 3.910464 3.396666 8 C 3.578723 2.313616 1.408195 2.467229 3.711690 9 C 4.251775 3.711975 2.371827 1.420988 2.555375 10 H 3.411896 3.877331 3.353474 2.166590 1.072815 11 H 2.149097 3.350850 3.778732 3.384234 2.108458 12 C 4.984996 4.107059 2.706553 2.413101 3.765284 13 C 4.737623 3.579142 2.376171 2.838414 4.251820 14 H 4.945140 4.614282 3.353358 2.166416 2.839548 15 H 6.043305 5.177870 3.778552 3.383799 4.653300 16 H 5.684517 4.446432 3.370839 3.910053 5.324221 17 C 3.645680 2.300717 2.300613 3.639001 4.629290 18 C 2.632953 1.479127 2.300838 3.639242 4.242836 19 H 3.068248 2.265378 3.329122 4.627148 5.063055 20 H 4.662347 3.339246 3.328814 4.626777 5.681509 6 7 8 9 10 6 C 0.000000 7 H 2.160000 0.000000 8 C 4.106636 4.446423 0.000000 9 C 3.765011 5.324201 2.804328 0.000000 10 H 2.117299 4.271652 4.613827 2.839327 0.000000 11 H 1.072039 2.454685 5.177443 4.653322 2.427380 12 C 4.818042 6.030027 2.391343 1.365547 4.185003 13 C 4.984898 5.684833 1.359433 2.443497 4.944902 14 H 4.184978 6.003290 3.876871 1.072818 2.704679 15 H 5.795906 7.094066 3.350878 2.108395 4.909414 16 H 6.029787 6.578290 2.133321 3.396630 6.003108 17 C 4.613394 4.221723 1.479153 4.242498 5.644416 18 C 3.849360 2.998842 2.300764 4.629282 5.313308 19 H 4.439097 3.060277 3.339308 5.681551 6.133447 20 H 5.677752 5.145706 2.265388 5.062564 6.682134 11 12 13 14 15 11 H 0.000000 12 C 5.796131 0.000000 13 C 6.043292 1.422321 0.000000 14 H 4.909788 2.117267 3.411442 0.000000 15 H 6.733978 1.072021 2.148999 2.426868 0.000000 16 H 7.093906 2.159861 1.072401 4.271470 2.455131 17 C 5.624825 3.849043 2.632986 5.312995 4.753976 18 C 4.754046 4.613432 3.645906 5.644526 5.624991 19 H 5.207080 5.677778 4.662540 6.682323 6.680679 20 H 6.680529 4.438517 3.068063 6.132933 5.206796 16 17 18 19 20 16 H 0.000000 17 C 2.998347 0.000000 18 C 4.221396 1.342293 0.000000 19 H 5.145277 2.152743 1.068795 0.000000 20 H 3.059474 1.068783 2.152718 2.601473 0.000000 Symmetry turned off by external request. Stoichiometry C12H8 Framework group CS[SG(C12H8)] Deg. of freedom 37 Full point group CS NOp 2 Rotational constants (GHZ): 1.5308335 1.2392446 0.6848461 Leave Link 202 at Fri Mar 4 17:56:26 2011, MaxMem= 419430400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 4-31G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 124 basis functions, 272 primitive gaussians, 124 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 615.5964668418 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 20 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Mar 4 17:56:26 2011, MaxMem= 419430400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 5.697D-04 NBasis= 124 RedAO= F NBF= 124 NBsUse= 124 1.00D-04 NBFU= 124 Leave Link 302 at Fri Mar 4 17:56:26 2011, MaxMem= 419430400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 4 17:56:26 2011, MaxMem= 419430400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: RAS12_24212_test_ori.chk B after Tr= 0.000054 0.007455 0.000000 Rot= 0.000000 0.005338 0.999986 0.000000 Ang= 180.00 deg. Guess basis will be translated and rotated to current coordinates. Pairs of Alpha orbitals switched: 31 35 45 50 46 57 Leave Link 401 at Fri Mar 4 17:56:26 2011, MaxMem= 419430400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) In MySME. ITyp,IWrit 1 0 Total number of active electrons 12 Total number of active orbitals 20 Number of Alpha electrons 6 Number of Beta electrons 6 MRas1 MRas2 MRas3 MxHole MxElec MRas1m MRas3m 4 4 12 2 2 4 4 Number of Alpha strings 4150 Number of Beta strings 4150 Number of Configurations 119473 SME calculated on fly RWF file will be 16 Words long Len28= 16 LenMCI= 30. Leave Link 405 at Fri Mar 4 17:56:26 2011, MaxMem= 419430400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/shaopeng_casras/l510.exe) Enter MCSCF program. ********************************************** Using the algorithm developed by Mike Klene! ********************************************** NO. OF ORBITALS =124 NO. OF CORE-ORBITALS = 34 NO. OF VALENCE-ORBITALS = 20 NO. OF VIRTUAL-ORBITALS = 70 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 55506213 Integrals KEPT IN MEMORY IBUJAK length= 3270500 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 DiagDN has N= 500 LTot= 1530 but NE2= 249 cannot use DSYEVD. Store on disk first 2 roots ( 1) Eigenvalue -458.476404070 ( 1) 0.9554677 ( 3)-0.0917969 ( 3816)-0.0795563 ( 1930)-0.0767833 ( 1884) 0.0737467 ( 10)-0.0687002 ( 95)-0.0685304 ( 2039)-0.0615484 ( 414)-0.0509760 ( 4019)-0.0491652 ( 2026) 0.0489576 ( 310)-0.0460838 ( 3802)-0.0444118 ( 5090) 0.0442766 ( 3942) 0.0412728 ( 103)-0.0409448 ( 4011) 0.0399240 ( 25)-0.0397582 ( 2075) 0.0382527 ( 1885) 0.0376864 ( 19495)-0.0373584 ( 3804)-0.0361819 ( 6)-0.0355575 ( 1898) 0.0331702 ( 19492)-0.0296241 ( 24098)-0.0296221 ( 166)-0.0292657 ( 145) 0.0288992 ( 1991) 0.0288843 ( 3807)-0.0283246 ( 401) 0.0262799 ( 4520)-0.0258326 ( 29) 0.0245042 ( 102)-0.0239639 ( 15)-0.0237113 ( 3946)-0.0220210 ( 4808)-0.0219125 ( 74)-0.0218786 ( 4376)-0.0202397 ( 1966)-0.0195954 ( 5667) 0.0192179 ( 4658) 0.0191734 ( 32)-0.0190760 ( 1925) 0.0189537 ( 65714)-0.0189269 ( 19874)-0.0185412 ( 4089) 0.0179788 ( 4084) 0.0179598 ( 88958) 0.0176946 ( 3819)-0.0170960 ( Davidson Disk Diagonalization is being used: MVecIn= 2 MSekIn= 2 NVConv= 1 WhenSc= 2 IFact= 2 FinIt=F NRoot= 2 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 2 Eigenvalues at current iteration: Root 1 : -458.476404070119700 Root 2 : -458.293576587829500 DEMax= 0.00D+00 State 1 2nd order lowering -0.871340355402E-04 norm 4.40D-04 State 2 2nd order lowering -0.982473945026E-04 norm 4.67D-04 Iteration 2 internal iteration 2 dimension is 4 Root 1 not converged, maximum delta is 0.040164025847076 Eigenvalues at current iteration: Root 1 : -458.516566389324600 Change is -0.040162319204910 DEMax= 4.02D-02 State 1 2nd order lowering -0.718982049692E-05 norm 1.26D-04 Iteration 3 internal iteration 3 dimension is 5 Root 1 not converged, maximum delta is 0.007317935166606 Eigenvalues at current iteration: Root 1 : -458.519129373841600 Change is -0.002562984516999 DEMax= 2.56D-03 State 1 2nd order lowering -0.123204970031E-05 norm 5.23D-05 Iteration 4 internal iteration 4 dimension is 6 Root 1 not converged, maximum delta is 0.003885240049468 Eigenvalues at current iteration: Root 1 : -458.519604058352200 Change is -0.000474684510607 DEMax= 4.75D-04 State 1 2nd order lowering -0.326158268665E-06 norm 2.69D-05 Iteration 5 internal iteration 5 dimension is 7 Root 1 not converged, maximum delta is 0.002634313162757 Eigenvalues at current iteration: Root 1 : -458.519729234258000 Change is -0.000125175905850 DEMax= 1.25D-04 State 1 2nd order lowering -0.103013186496E-06 norm 1.51D-05 Iteration 6 internal iteration 6 dimension is 8 Root 1 not converged, maximum delta is 0.002076119699977 Eigenvalues at current iteration: Root 1 : -458.519768913024500 Change is -0.000039678766484 DEMax= 3.97D-05 State 1 2nd order lowering -0.358402898479E-07 norm 8.93D-06 Iteration 7 internal iteration 7 dimension is 9 Root 1 not converged, maximum delta is 0.001706043473269 Eigenvalues at current iteration: Root 1 : -458.519782868747900 Change is -0.000013955723432 DEMax= 1.40D-05 State 1 2nd order lowering -0.133053951504E-07 norm 5.44D-06 Iteration 8 internal iteration 8 dimension is 10 Root 1 not converged, maximum delta is 0.001229134298400 Eigenvalues at current iteration: Root 1 : -458.519787778487800 Change is -0.000004909739857 DEMax= 4.91D-06 State 1 2nd order lowering -0.526331275226E-08 norm 3.42D-06 Iteration 9 internal iteration 9 dimension is 11 Root 1 not converged, maximum delta is 0.000813961211665 Eigenvalues at current iteration: Root 1 : -458.519789539175200 Change is -0.000001760687439 DEMax= 1.76D-06 State 1 2nd order lowering -0.258809881910E-08 norm 2.40D-06 Iteration 10 internal iteration 10 dimension is 12 Root 1 not converged, maximum delta is 0.000626099260075 Eigenvalues at current iteration: Root 1 : -458.519790378907500 Change is -0.000000839732252 DEMax= 8.40D-07 State 1 2nd order lowering -0.102588815642E-08 norm 1.51D-06 Iteration 11 internal iteration 11 dimension is 13 Root 1 not converged, maximum delta is 0.000459276468726 Eigenvalues at current iteration: Root 1 : -458.519790768304100 Change is -0.000000389396575 DEMax= 3.89D-07 State 1 2nd order lowering -0.401707275878E-09 norm 9.45D-07 Iteration 12 internal iteration 12 dimension is 14 Root 1 not converged, maximum delta is 0.000254159462203 Eigenvalues at current iteration: Root 1 : -458.519790912179700 Change is -0.000000143875639 DEMax= 1.44D-07 State 1 2nd order lowering -0.178919099167E-09 norm 6.31D-07 Iteration 13 internal iteration 13 dimension is 15 Root 1 not converged, maximum delta is 0.000134937306280 Eigenvalues at current iteration: Root 1 : -458.519790967719900 Change is -0.000000055540227 DEMax= 5.55D-08 State 1 2nd order lowering -0.691245659178E-10 norm 3.92D-07 Iteration 14 internal iteration 14 dimension is 16 Root 1 not converged, maximum delta is 0.000075349863140 Eigenvalues at current iteration: Root 1 : -458.519790991096200 Change is -0.000000023376231 DEMax= 2.34D-08 State 1 2nd order lowering -0.230244108084E-10 norm 2.26D-07 Iteration 15 internal iteration 15 dimension is 17 Root 1 not converged, maximum delta is 0.000033335619670 Eigenvalues at current iteration: Root 1 : -458.519790999356400 Change is -0.000000008260258 DEMax= 8.26D-09 State 1 2nd order lowering -0.720789733393E-11 norm 1.27D-07 Iteration 16 internal iteration 16 dimension is 18 Root 1 not converged, maximum delta is 0.000013823569575 Eigenvalues at current iteration: Root 1 : -458.519791001734400 Change is -0.000000002377988 DEMax= 2.38D-09 State 1 2nd order lowering -0.236715387952E-11 norm 7.25D-08 Iteration 17 internal iteration 17 dimension is 19 Root 1 not converged, maximum delta is 0.000008760746948 Eigenvalues at current iteration: Root 1 : -458.519791002513200 Change is -0.000000000778755 DEMax= 7.79D-10 State 1 2nd order lowering -0.788281257489E-12 norm 4.19D-08 Iteration 18 internal iteration 18 dimension is 20 Root 1 not converged, maximum delta is 0.000006893859369 Eigenvalues at current iteration: Root 1 : -458.519791002786900 Change is -0.000000000273701 DEMax= 2.74D-10 State 1 2nd order lowering -0.267847478340E-12 norm 2.44D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5197910028 Full Convergence on CI vector Defining IBUGAM 2ND ORD PT ENERGY CV -0.000010 CU -0.000032 UV -0.012875 TOTAL -458.532708 ITN= 1 MaxIt= 64 E= -458.5197910028 DE=-4.59D+02 Acc= 1.00D-08 Lan= 20 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.519791003 ( 1) 0.9244700 ( 3)-0.1011395 ( 1884) 0.0858206 ( 1930)-0.0846589 ( 3816)-0.0809770 ( 95)-0.0769366 ( 10)-0.0734910 ( 2039)-0.0675923 ( 4019)-0.0524891 ( 25)-0.0511449 ( 414)-0.0506626 ( 103)-0.0495671 ( 2026) 0.0493050 ( 2082) 0.0469200 ( 5090) 0.0461928 ( 3942) 0.0446348 ( 310)-0.0418613 ( 2075) 0.0414424 ( 1885) 0.0399698 ( 3802)-0.0391859 ( 19624)-0.0386763 ( 29) 0.0381687 ( 19512)-0.0373609 ( 4011) 0.0373167 ( 2142) 0.0369834 ( 19495)-0.0365352 ( 1898) 0.0363191 ( 533) 0.0351610 ( 3804)-0.0342110 ( 90098) 0.0337708 ( 6310) 0.0332591 ( 6243)-0.0330409 ( 24202)-0.0325101 ( 4131) 0.0324379 ( 145) 0.0321940 ( 1991) 0.0317857 ( 6303)-0.0317417 ( 400)-0.0312153 ( 2046) 0.0298712 ( 19894)-0.0290299 ( 3807)-0.0287865 ( 4520)-0.0284067 ( 6639) 0.0280513 ( 3829)-0.0280455 ( 6)-0.0278571 ( 3946)-0.0270987 ( 312)-0.0267403 ( 15)-0.0263987 ( 20006)-0.0258254 ( 166)-0.0257921 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.505912150347500 DEMax= 0.00D+00 State 1 2nd order lowering -0.519461469680E-04 norm 3.40D-04 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.034292344084954 Eigenvalues at current iteration: Root 1 : -458.532136005575100 Change is -0.026223855227613 DEMax= 2.62D-02 State 1 2nd order lowering -0.700611060946E-05 norm 1.25D-04 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.011402800652923 Eigenvalues at current iteration: Root 1 : -458.535140670571500 Change is -0.003004664996411 DEMax= 3.00D-03 State 1 2nd order lowering -0.146464928489E-05 norm 5.71D-05 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.007550335194139 Eigenvalues at current iteration: Root 1 : -458.535720575478600 Change is -0.000579904907113 DEMax= 5.80D-04 State 1 2nd order lowering -0.365951585829E-06 norm 2.85D-05 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.004619197803584 Eigenvalues at current iteration: Root 1 : -458.535853603513400 Change is -0.000133028034782 DEMax= 1.33D-04 State 1 2nd order lowering -0.992630315853E-07 norm 1.49D-05 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.002838636934617 Eigenvalues at current iteration: Root 1 : -458.535889734581400 Change is -0.000036131067986 DEMax= 3.61D-05 State 1 2nd order lowering -0.291764668709E-07 norm 8.05D-06 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.001577664442541 Eigenvalues at current iteration: Root 1 : -458.535900077916000 Change is -0.000010343334679 DEMax= 1.03D-05 State 1 2nd order lowering -0.915150956864E-08 norm 4.51D-06 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000802044200933 Eigenvalues at current iteration: Root 1 : -458.535903221128100 Change is -0.000003143212098 DEMax= 3.14D-06 State 1 2nd order lowering -0.320978454426E-08 norm 2.67D-06 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000354012066993 Eigenvalues at current iteration: Root 1 : -458.535904210764400 Change is -0.000000989636249 DEMax= 9.90D-07 State 1 2nd order lowering -0.110057565365E-08 norm 1.56D-06 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000146214231106 Eigenvalues at current iteration: Root 1 : -458.535904549573100 Change is -0.000000338808718 DEMax= 3.39D-07 State 1 2nd order lowering -0.367156251358E-09 norm 9.03D-07 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000084502855925 Eigenvalues at current iteration: Root 1 : -458.535904668949800 Change is -0.000000119376693 DEMax= 1.19D-07 State 1 2nd order lowering -0.137269766911E-09 norm 5.52D-07 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000078340617268 Eigenvalues at current iteration: Root 1 : -458.535904718114000 Change is -0.000000049164157 DEMax= 4.92D-08 State 1 2nd order lowering -0.613775211589E-10 norm 3.69D-07 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000068105216085 Eigenvalues at current iteration: Root 1 : -458.535904740508600 Change is -0.000000022394602 DEMax= 2.24D-08 State 1 2nd order lowering -0.263311972760E-10 norm 2.42D-07 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000046829505454 Eigenvalues at current iteration: Root 1 : -458.535904749359200 Change is -0.000000008850691 DEMax= 8.85D-09 State 1 2nd order lowering -0.102627849433E-10 norm 1.51D-07 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000029941267431 Eigenvalues at current iteration: Root 1 : -458.535904752696200 Change is -0.000000003336993 DEMax= 3.34D-09 State 1 2nd order lowering -0.358547201438E-11 norm 8.93D-08 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000019523798878 Eigenvalues at current iteration: Root 1 : -458.535904753958700 Change is -0.000000001262492 DEMax= 1.26D-09 State 1 2nd order lowering -0.131044550095E-11 norm 5.40D-08 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000012298413439 Eigenvalues at current iteration: Root 1 : -458.535904754435500 Change is -0.000000000476746 DEMax= 4.77D-10 State 1 2nd order lowering -0.533460764504E-12 norm 3.44D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5359047544 Full Convergence on CI vector ITN= 2 MaxIt= 64 E= -458.5359047544 DE=-1.61D-02 Acc= 1.00D-08 Lan= 17 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.535904754 ( 1) 0.9140898 ( 10)-0.1036738 ( 3)-0.1017056 ( 103)-0.0793713 ( 3816)-0.0762881 ( 1884) 0.0737743 ( 2039)-0.0705703 ( 1930)-0.0683710 ( 95)-0.0673417 ( 414)-0.0590613 ( 2082) 0.0572959 ( 2026) 0.0549524 ( 9)-0.0529228 ( 4019)-0.0522882 ( 29) 0.0512274 ( 19624)-0.0458344 ( 4011) 0.0453857 ( 6303)-0.0448409 ( 310)-0.0444731 ( 25)-0.0433005 ( 3946)-0.0423191 ( 90098) 0.0398801 ( 19495)-0.0395536 ( 5090) 0.0390025 ( 4131) 0.0388536 ( 16) 0.0388073 ( 1898) 0.0388052 ( 3804)-0.0375570 ( 3942) 0.0351553 ( 3939)-0.0350413 ( 6243)-0.0338304 ( 3829)-0.0324333 ( 2075) 0.0321416 ( 1910) 0.0319398 ( 20006)-0.0318484 ( 24202)-0.0316710 ( 19894)-0.0308987 ( 2046) 0.0305720 ( 6290)-0.0304731 ( 4520)-0.0301573 ( 19512)-0.0292602 ( 1998) 0.0285152 ( 19698)-0.0284083 ( 4084) 0.0282792 ( 312)-0.0281648 ( 1978)-0.0280899 ( 3947)-0.0278182 ( 24188)-0.0277947 ( 3807)-0.0277717 ( 6)-0.0276278 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.534584671746200 DEMax= 0.00D+00 State 1 2nd order lowering -0.655789463169E-05 norm 1.21D-04 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.014423270138970 Eigenvalues at current iteration: Root 1 : -458.537658076319600 Change is -0.003073404573399 DEMax= 3.07D-03 State 1 2nd order lowering -0.570881384397E-06 norm 3.56D-05 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.002628007109095 Eigenvalues at current iteration: Root 1 : -458.537899872293900 Change is -0.000241795974262 DEMax= 2.42D-04 State 1 2nd order lowering -0.104517021245E-06 norm 1.52D-05 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.001091069684601 Eigenvalues at current iteration: Root 1 : -458.537940387175400 Change is -0.000040514881505 DEMax= 4.05D-05 State 1 2nd order lowering -0.243423129117E-07 norm 7.36D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000586819572194 Eigenvalues at current iteration: Root 1 : -458.537948643927700 Change is -0.000008256752324 DEMax= 8.26D-06 State 1 2nd order lowering -0.678455640391E-08 norm 3.88D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000404253806715 Eigenvalues at current iteration: Root 1 : -458.537950985899000 Change is -0.000002341971310 DEMax= 2.34D-06 State 1 2nd order lowering -0.222539073918E-08 norm 2.22D-06 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000294679209145 Eigenvalues at current iteration: Root 1 : -458.537951815990800 Change is -0.000000830091722 DEMax= 8.30D-07 State 1 2nd order lowering -0.761920445690E-09 norm 1.30D-06 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000183191603748 Eigenvalues at current iteration: Root 1 : -458.537952079322700 Change is -0.000000263331913 DEMax= 2.63D-07 State 1 2nd order lowering -0.255347474056E-09 norm 7.53D-07 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000122558640132 Eigenvalues at current iteration: Root 1 : -458.537952164674100 Change is -0.000000085351417 DEMax= 8.54D-08 State 1 2nd order lowering -0.100056478316E-09 norm 4.72D-07 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000090105008153 Eigenvalues at current iteration: Root 1 : -458.537952197902300 Change is -0.000000033228162 DEMax= 3.32D-08 State 1 2nd order lowering -0.440854964225E-10 norm 3.13D-07 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000066058180311 Eigenvalues at current iteration: Root 1 : -458.537952212361200 Change is -0.000000014458919 DEMax= 1.45D-08 State 1 2nd order lowering -0.191542398959E-10 norm 2.06D-07 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000048159568818 Eigenvalues at current iteration: Root 1 : -458.537952219144200 Change is -0.000000006783068 DEMax= 6.78D-09 State 1 2nd order lowering -0.767946685014E-11 norm 1.31D-07 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000028541156684 Eigenvalues at current iteration: Root 1 : -458.537952221886700 Change is -0.000000002742411 DEMax= 2.74D-09 State 1 2nd order lowering -0.285740206736E-11 norm 7.97D-08 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000013024151866 Eigenvalues at current iteration: Root 1 : -458.537952222755600 Change is -0.000000000868965 DEMax= 8.69D-10 State 1 2nd order lowering -0.953513018467E-12 norm 4.60D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5379522228 Full Convergence on CI vector ITN= 3 MaxIt= 64 E= -458.5379522228 DE=-2.05D-03 Acc= 1.00D-08 Lan= 14 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.537952223 ( 1) 0.9137075 ( 10)-0.1110841 ( 3)-0.0972683 ( 103)-0.0876423 ( 1884) 0.0767901 ( 3816)-0.0747563 ( 1930)-0.0671263 ( 2039)-0.0665382 ( 95)-0.0646019 ( 414)-0.0595381 ( 2026) 0.0595214 ( 2082) 0.0569848 ( 29) 0.0564780 ( 4011) 0.0529210 ( 19624)-0.0507064 ( 9)-0.0491253 ( 4019)-0.0455572 ( 3946)-0.0454032 ( 310)-0.0448994 ( 19495)-0.0447273 ( 6243)-0.0401546 ( 1898) 0.0398044 ( 90098) 0.0397820 ( 4131) 0.0389078 ( 20006)-0.0384142 ( 25)-0.0382541 ( 6290)-0.0376008 ( 3804)-0.0364811 ( 1998) 0.0353848 ( 3829)-0.0350260 ( 1910) 0.0342181 ( 6303)-0.0334380 ( 5090) 0.0328333 ( 4520)-0.0326913 ( 3947)-0.0325049 ( 3942) 0.0319073 ( 4084) 0.0316399 ( 312)-0.0314862 ( 24188)-0.0314222 ( 16) 0.0303352 ( 6874)-0.0302038 ( 2075) 0.0297278 ( 19512)-0.0297215 ( 3819)-0.0296552 ( 19894)-0.0296096 ( 24418)-0.0294835 ( 5674) 0.0293057 ( 19698)-0.0287555 ( 24658)-0.0284930 ( 6)-0.0283504 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.538250533384000 DEMax= 0.00D+00 State 1 2nd order lowering -0.677911827801E-06 norm 3.88D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.002643222168256 Eigenvalues at current iteration: Root 1 : -458.538573728874200 Change is -0.000323195490182 DEMax= 3.23D-04 State 1 2nd order lowering -0.583663378580E-07 norm 1.14D-05 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000844447002760 Eigenvalues at current iteration: Root 1 : -458.538598235449200 Change is -0.000024506575016 DEMax= 2.45D-05 State 1 2nd order lowering -0.941194397826E-08 norm 4.57D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000265211925086 Eigenvalues at current iteration: Root 1 : -458.538601753724400 Change is -0.000003518275207 DEMax= 3.52D-06 State 1 2nd order lowering -0.212485964607E-08 norm 2.17D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000172446279296 Eigenvalues at current iteration: Root 1 : -458.538602499656500 Change is -0.000000745932084 DEMax= 7.46D-07 State 1 2nd order lowering -0.647294098055E-09 norm 1.20D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000151440618605 Eigenvalues at current iteration: Root 1 : -458.538602732263900 Change is -0.000000232607476 DEMax= 2.33D-07 State 1 2nd order lowering -0.268361491936E-09 norm 7.72D-07 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000124741062970 Eigenvalues at current iteration: Root 1 : -458.538602822692000 Change is -0.000000090428045 DEMax= 9.04D-08 State 1 2nd order lowering -0.145114404377E-09 norm 5.68D-07 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000109406293338 Eigenvalues at current iteration: Root 1 : -458.538602870034000 Change is -0.000000047342041 DEMax= 4.73D-08 State 1 2nd order lowering -0.649551683246E-10 norm 3.80D-07 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000083826223318 Eigenvalues at current iteration: Root 1 : -458.538602893319300 Change is -0.000000023285224 DEMax= 2.33D-08 State 1 2nd order lowering -0.239117356146E-10 norm 2.31D-07 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000043270238354 Eigenvalues at current iteration: Root 1 : -458.538602901284000 Change is -0.000000007964786 DEMax= 7.96D-09 State 1 2nd order lowering -0.877290609647E-11 norm 1.40D-07 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000021245439366 Eigenvalues at current iteration: Root 1 : -458.538602903947300 Change is -0.000000002663285 DEMax= 2.66D-09 State 1 2nd order lowering -0.293867881233E-11 norm 8.08D-08 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000010866158150 Eigenvalues at current iteration: Root 1 : -458.538602904859600 Change is -0.000000000912280 DEMax= 9.12D-10 State 1 2nd order lowering -0.841157669331E-12 norm 4.32D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5386029049 Full Convergence on CI vector ITN= 4 MaxIt= 64 E= -458.5386029049 DE=-6.51D-04 Acc= 1.00D-08 Lan= 12 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.538602905 ( 1) 0.9134247 ( 10)-0.1128490 ( 3)-0.0964097 ( 103)-0.0895195 ( 1884) 0.0773315 ( 3816)-0.0726740 ( 2039)-0.0657769 ( 1930)-0.0641335 ( 95)-0.0640627 ( 2026) 0.0592044 ( 414)-0.0591536 ( 29) 0.0574133 ( 2082) 0.0568332 ( 4011) 0.0529416 ( 19624)-0.0518276 ( 9)-0.0473617 ( 3946)-0.0465425 ( 4019)-0.0456412 ( 310)-0.0450755 ( 19495)-0.0435128 ( 1898) 0.0407923 ( 20006)-0.0405631 ( 6243)-0.0398570 ( 4131) 0.0389764 ( 90098) 0.0384784 ( 6290)-0.0379764 ( 25)-0.0375732 ( 3829)-0.0368552 ( 3804)-0.0367183 ( 1998) 0.0356952 ( 4084) 0.0340440 ( 1910) 0.0332499 ( 312)-0.0323279 ( 6303)-0.0323107 ( 24188)-0.0316958 ( 19894)-0.0316602 ( 4520)-0.0314428 ( 3819)-0.0313721 ( 19512)-0.0313689 ( 5090) 0.0309751 ( 6874)-0.0305601 ( 5674) 0.0304091 ( 3942) 0.0301461 ( 2075) 0.0299705 ( 24418)-0.0295576 ( 6)-0.0291735 ( 3947)-0.0291473 ( 2046) 0.0287130 ( 24658)-0.0286247 ( 19698)-0.0284391 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.538727450587800 DEMax= 0.00D+00 State 1 2nd order lowering -0.325744273653E-06 norm 2.69D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.002062148085444 Eigenvalues at current iteration: Root 1 : -458.538876284511800 Change is -0.000148833924072 DEMax= 1.49D-04 State 1 2nd order lowering -0.251510382369E-07 norm 7.48D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000605146123065 Eigenvalues at current iteration: Root 1 : -458.538886717417400 Change is -0.000010432905526 DEMax= 1.04D-05 State 1 2nd order lowering -0.387908383702E-08 norm 2.94D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000191559093398 Eigenvalues at current iteration: Root 1 : -458.538888150472200 Change is -0.000001433054877 DEMax= 1.43D-06 State 1 2nd order lowering -0.799981050862E-09 norm 1.33D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000084307241978 Eigenvalues at current iteration: Root 1 : -458.538888416203200 Change is -0.000000265730932 DEMax= 2.66D-07 State 1 2nd order lowering -0.211085199634E-09 norm 6.85D-07 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000067428165128 Eigenvalues at current iteration: Root 1 : -458.538888488006200 Change is -0.000000071803015 DEMax= 7.18D-08 State 1 2nd order lowering -0.766176901455E-10 norm 4.13D-07 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000054461024054 Eigenvalues at current iteration: Root 1 : -458.538888512330200 Change is -0.000000024324038 DEMax= 2.43D-08 State 1 2nd order lowering -0.352528024583E-10 norm 2.80D-07 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000049846034234 Eigenvalues at current iteration: Root 1 : -458.538888524054500 Change is -0.000000011724296 DEMax= 1.17D-08 State 1 2nd order lowering -0.156541188045E-10 norm 1.87D-07 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000041065463676 Eigenvalues at current iteration: Root 1 : -458.538888529751100 Change is -0.000000005696563 DEMax= 5.70D-09 State 1 2nd order lowering -0.685317751547E-11 norm 1.23D-07 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000025514214241 Eigenvalues at current iteration: Root 1 : -458.538888532052800 Change is -0.000000002301704 DEMax= 2.30D-09 State 1 2nd order lowering -0.282204349854E-11 norm 7.92D-08 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000014086256210 Eigenvalues at current iteration: Root 1 : -458.538888532926700 Change is -0.000000000873911 DEMax= 8.74D-10 State 1 2nd order lowering -0.102788861626E-11 norm 4.78D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5388885329 Full Convergence on CI vector ITN= 5 MaxIt= 64 E= -458.5388885329 DE=-2.86D-04 Acc= 1.00D-08 Lan= 11 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.538888533 ( 1) 0.9132549 ( 10)-0.1132988 ( 3)-0.0963104 ( 103)-0.0898786 ( 1884) 0.0772784 ( 3816)-0.0706890 ( 2039)-0.0654101 ( 95)-0.0641213 ( 1930)-0.0616406 ( 2026) 0.0588980 ( 414)-0.0587004 ( 29) 0.0576183 ( 2082) 0.0567464 ( 4011) 0.0528484 ( 19624)-0.0520062 ( 3946)-0.0468789 ( 9)-0.0466028 ( 4019)-0.0456290 ( 310)-0.0452598 ( 19495)-0.0421344 ( 1898) 0.0416531 ( 20006)-0.0415389 ( 6243)-0.0391578 ( 4131) 0.0390278 ( 3829)-0.0379833 ( 25)-0.0376295 ( 6290)-0.0376198 ( 90098) 0.0371050 ( 3804)-0.0370206 ( 1998) 0.0360097 ( 4084) 0.0356825 ( 19894)-0.0332566 ( 1910) 0.0329073 ( 312)-0.0326159 ( 19512)-0.0325926 ( 3819)-0.0324605 ( 6303)-0.0322995 ( 24188)-0.0314988 ( 5674) 0.0309587 ( 2046) 0.0309296 ( 2075) 0.0305214 ( 6874)-0.0304234 ( 4520)-0.0299173 ( 5090) 0.0298565 ( 6)-0.0297058 ( 24418)-0.0294731 ( 533) 0.0292253 ( 3942) 0.0290509 ( 19698)-0.0286629 ( 24658)-0.0285542 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.538938716640200 DEMax= 0.00D+00 State 1 2nd order lowering -0.157761995964E-06 norm 1.87D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.001480136106695 Eigenvalues at current iteration: Root 1 : -458.539010327629600 Change is -0.000071610989380 DEMax= 7.16D-05 State 1 2nd order lowering -0.120083238180E-07 norm 5.17D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000410283143205 Eigenvalues at current iteration: Root 1 : -458.539015312486500 Change is -0.000004984856844 DEMax= 4.98D-06 State 1 2nd order lowering -0.188277276633E-08 norm 2.05D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000136035805217 Eigenvalues at current iteration: Root 1 : -458.539016004476900 Change is -0.000000691990465 DEMax= 6.92D-07 State 1 2nd order lowering -0.411407758305E-09 norm 9.56D-07 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000053728729134 Eigenvalues at current iteration: Root 1 : -458.539016130812000 Change is -0.000000126335067 DEMax= 1.26D-07 State 1 2nd order lowering -0.120236434944E-09 norm 5.17D-07 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000036829739075 Eigenvalues at current iteration: Root 1 : -458.539016165056100 Change is -0.000000034244067 DEMax= 3.42D-08 State 1 2nd order lowering -0.441778939944E-10 norm 3.13D-07 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000032892309786 Eigenvalues at current iteration: Root 1 : -458.539016177705300 Change is -0.000000012649195 DEMax= 1.26D-08 State 1 2nd order lowering -0.161400322337E-10 norm 1.89D-07 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000032676397950 Eigenvalues at current iteration: Root 1 : -458.539016183460500 Change is -0.000000005755226 DEMax= 5.76D-09 State 1 2nd order lowering -0.665032027026E-11 norm 1.22D-07 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000026528348111 Eigenvalues at current iteration: Root 1 : -458.539016185947300 Change is -0.000000002486786 DEMax= 2.49D-09 State 1 2nd order lowering -0.312794919662E-11 norm 8.34D-08 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000018013387827 Eigenvalues at current iteration: Root 1 : -458.539016186996800 Change is -0.000000001049557 DEMax= 1.05D-09 State 1 2nd order lowering -0.137515769955E-11 norm 5.53D-08 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000011457129378 Eigenvalues at current iteration: Root 1 : -458.539016187445600 Change is -0.000000000448722 DEMax= 4.49D-10 State 1 2nd order lowering -0.514312480220E-12 norm 3.38D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5390161874 Full Convergence on CI vector ITN= 6 MaxIt= 64 E= -458.5390161874 DE=-1.28D-04 Acc= 1.00D-08 Lan= 11 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.539016187 ( 1) 0.9131718 ( 10)-0.1133457 ( 3)-0.0964735 ( 103)-0.0898366 ( 1884) 0.0771460 ( 3816)-0.0692551 ( 2039)-0.0653370 ( 95)-0.0644444 ( 1930)-0.0598786 ( 2026) 0.0586575 ( 414)-0.0584420 ( 29) 0.0575457 ( 2082) 0.0567155 ( 4011) 0.0527109 ( 19624)-0.0519329 ( 3946)-0.0468537 ( 9)-0.0460584 ( 4019)-0.0457637 ( 310)-0.0454275 ( 1898) 0.0422925 ( 20006)-0.0420313 ( 19495)-0.0410539 ( 4131) 0.0390768 ( 3829)-0.0386445 ( 6243)-0.0385552 ( 25)-0.0379138 ( 3804)-0.0372767 ( 6290)-0.0371562 ( 4084) 0.0367593 ( 1998) 0.0361792 ( 90098) 0.0360231 ( 19894)-0.0343120 ( 19512)-0.0334155 ( 3819)-0.0330787 ( 312)-0.0326511 ( 6303)-0.0325966 ( 2046) 0.0325232 ( 1910) 0.0325218 ( 5674) 0.0312736 ( 24188)-0.0312314 ( 2075) 0.0310129 ( 6874)-0.0302068 ( 6)-0.0299981 ( 533) 0.0298942 ( 24418)-0.0293525 ( 5090) 0.0291729 ( 19698)-0.0288125 ( 4520)-0.0287206 ( 24658)-0.0284459 ( 3942) 0.0284446 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.539030589474500 DEMax= 0.00D+00 State 1 2nd order lowering -0.836691047652E-07 norm 1.36D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.001068058772109 Eigenvalues at current iteration: Root 1 : -458.539068665670600 Change is -0.000038076196120 DEMax= 3.81D-05 State 1 2nd order lowering -0.632407462094E-08 norm 3.75D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000274485921991 Eigenvalues at current iteration: Root 1 : -458.539071280211100 Change is -0.000002614540563 DEMax= 2.61D-06 State 1 2nd order lowering -0.987685818854E-09 norm 1.48D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000092894880838 Eigenvalues at current iteration: Root 1 : -458.539071645248600 Change is -0.000000365037465 DEMax= 3.65D-07 State 1 2nd order lowering -0.217596202510E-09 norm 6.95D-07 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000039021005506 Eigenvalues at current iteration: Root 1 : -458.539071713092300 Change is -0.000000067843644 DEMax= 6.78D-08 State 1 2nd order lowering -0.596621170064E-10 norm 3.64D-07 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000026429936751 Eigenvalues at current iteration: Root 1 : -458.539071731104200 Change is -0.000000018011917 DEMax= 1.80D-08 State 1 2nd order lowering -0.204304447124E-10 norm 2.13D-07 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000021333293784 Eigenvalues at current iteration: Root 1 : -458.539071737162500 Change is -0.000000006058315 DEMax= 6.06D-09 State 1 2nd order lowering -0.797958726327E-11 norm 1.33D-07 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000020391156771 Eigenvalues at current iteration: Root 1 : -458.539071739831200 Change is -0.000000002668742 DEMax= 2.67D-09 State 1 2nd order lowering -0.319088629396E-11 norm 8.42D-08 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000016953039510 Eigenvalues at current iteration: Root 1 : -458.539071740978800 Change is -0.000000001147612 DEMax= 1.15D-09 State 1 2nd order lowering -0.144869723329E-11 norm 5.67D-08 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000012049009050 Eigenvalues at current iteration: Root 1 : -458.539071741464600 Change is -0.000000000485727 DEMax= 4.86D-10 State 1 2nd order lowering -0.672798785870E-12 norm 3.87D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5390717415 Full Convergence on CI vector ITN= 7 MaxIt= 64 E= -458.5390717415 DE=-5.56D-05 Acc= 1.00D-08 Lan= 10 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.539071741 ( 1) 0.9131408 ( 10)-0.1133412 ( 3)-0.0966362 ( 103)-0.0897302 ( 1884) 0.0770290 ( 3816)-0.0683153 ( 2039)-0.0654174 ( 95)-0.0648226 ( 1930)-0.0586815 ( 2026) 0.0584383 ( 414)-0.0583141 ( 29) 0.0574188 ( 2082) 0.0567054 ( 4011) 0.0525574 ( 19624)-0.0518348 ( 3946)-0.0467423 ( 4019)-0.0459947 ( 310)-0.0455663 ( 9)-0.0455576 ( 1898) 0.0427188 ( 20006)-0.0423149 ( 19495)-0.0402591 ( 4131) 0.0391122 ( 3829)-0.0390270 ( 25)-0.0382098 ( 6243)-0.0380918 ( 3804)-0.0374781 ( 4084) 0.0374546 ( 6290)-0.0367443 ( 1998) 0.0361901 ( 90098) 0.0352585 ( 19894)-0.0349956 ( 19512)-0.0339510 ( 2046) 0.0336473 ( 3819)-0.0334297 ( 6303)-0.0329068 ( 312)-0.0326150 ( 1910) 0.0320398 ( 5674) 0.0314641 ( 2075) 0.0313432 ( 24188)-0.0309719 ( 533) 0.0303419 ( 6)-0.0301578 ( 6874)-0.0300535 ( 24418)-0.0292445 ( 19698)-0.0287953 ( 5090) 0.0287485 ( 24658)-0.0283528 ( 3942) 0.0281298 ( 5667) 0.0279585 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.539069989990900 DEMax= 0.00D+00 State 1 2nd order lowering -0.519164245443E-07 norm 1.07D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000827282411068 Eigenvalues at current iteration: Root 1 : -458.539093948281200 Change is -0.000023958290228 DEMax= 2.40D-05 State 1 2nd order lowering -0.395529092815E-08 norm 2.97D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000183198233657 Eigenvalues at current iteration: Root 1 : -458.539095567947400 Change is -0.000001619666250 DEMax= 1.62D-06 State 1 2nd order lowering -0.609625219172E-09 norm 1.16D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000068246923466 Eigenvalues at current iteration: Root 1 : -458.539095790210500 Change is -0.000000222263111 DEMax= 2.22D-07 State 1 2nd order lowering -0.147762873636E-09 norm 5.73D-07 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000033743292848 Eigenvalues at current iteration: Root 1 : -458.539095832516800 Change is -0.000000042306283 DEMax= 4.23D-08 State 1 2nd order lowering -0.481322831201E-10 norm 3.27D-07 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000023590918577 Eigenvalues at current iteration: Root 1 : -458.539095845157800 Change is -0.000000012640953 DEMax= 1.26D-08 State 1 2nd order lowering -0.154869588305E-10 norm 1.86D-07 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000018309465907 Eigenvalues at current iteration: Root 1 : -458.539095849931100 Change is -0.000000004773369 DEMax= 4.77D-09 State 1 2nd order lowering -0.542066621048E-11 norm 1.10D-07 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000014556893219 Eigenvalues at current iteration: Root 1 : -458.539095851793700 Change is -0.000000001862588 DEMax= 1.86D-09 State 1 2nd order lowering -0.214521670465E-11 norm 6.90D-08 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000011726748185 Eigenvalues at current iteration: Root 1 : -458.539095852535400 Change is -0.000000000741693 DEMax= 7.42D-10 State 1 2nd order lowering -0.923762916855E-12 norm 4.53D-08 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000009006269978 Eigenvalues at current iteration: Root 1 : -458.539095852854400 Change is -0.000000000318948 DEMax= 3.19D-10 State 1 2nd order lowering -0.417394958161E-12 norm 3.05D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5390958529 Full Convergence on CI vector ITN= 8 MaxIt= 64 E= -458.5390958529 DE=-2.41D-05 Acc= 1.00D-08 Lan= 10 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.539095853 ( 1) 0.9131326 ( 10)-0.1133609 ( 3)-0.0967447 ( 103)-0.0896336 ( 1884) 0.0769493 ( 3816)-0.0677328 ( 2039)-0.0655361 ( 95)-0.0651688 ( 2026) 0.0582675 ( 414)-0.0582570 ( 1930)-0.0578856 ( 29) 0.0572927 ( 2082) 0.0567091 ( 4011) 0.0524356 ( 19624)-0.0517746 ( 3946)-0.0466288 ( 4019)-0.0462164 ( 310)-0.0456717 ( 9)-0.0450949 ( 1898) 0.0429723 ( 20006)-0.0425066 ( 19495)-0.0397135 ( 3829)-0.0392446 ( 4131) 0.0391390 ( 25)-0.0384615 ( 4084) 0.0378946 ( 6243)-0.0377662 ( 3804)-0.0376231 ( 6290)-0.0364292 ( 1998) 0.0361360 ( 19894)-0.0354161 ( 90098) 0.0347428 ( 2046) 0.0343849 ( 19512)-0.0342808 ( 3819)-0.0336308 ( 6303)-0.0331334 ( 312)-0.0325648 ( 5674) 0.0315934 ( 1910) 0.0315543 ( 2075) 0.0315315 ( 24188)-0.0307685 ( 533) 0.0306206 ( 6)-0.0302504 ( 6874)-0.0299766 ( 24418)-0.0291731 ( 19698)-0.0286855 ( 5090) 0.0284750 ( 5667) 0.0284158 ( 24658)-0.0282898 ( 3942) 0.0279912 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.539079238141700 DEMax= 0.00D+00 State 1 2nd order lowering -0.544199417704E-07 norm 1.10D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000900585887822 Eigenvalues at current iteration: Root 1 : -458.539105066075800 Change is -0.000025827934110 DEMax= 2.58D-05 State 1 2nd order lowering -0.418428587570E-08 norm 3.05D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000227200948144 Eigenvalues at current iteration: Root 1 : -458.539106757728100 Change is -0.000001691652301 DEMax= 1.69D-06 State 1 2nd order lowering -0.625816303084E-09 norm 1.18D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000100409411853 Eigenvalues at current iteration: Root 1 : -458.539106984326000 Change is -0.000000226597876 DEMax= 2.27D-07 State 1 2nd order lowering -0.146428433987E-09 norm 5.70D-07 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000048572193235 Eigenvalues at current iteration: Root 1 : -458.539107028727300 Change is -0.000000044401304 DEMax= 4.44D-08 State 1 2nd order lowering -0.405672847323E-10 norm 3.00D-07 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000025979110624 Eigenvalues at current iteration: Root 1 : -458.539107040597900 Change is -0.000000011870611 DEMax= 1.19D-08 State 1 2nd order lowering -0.134480418155E-10 norm 1.73D-07 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000014527224644 Eigenvalues at current iteration: Root 1 : -458.539107044635500 Change is -0.000000004037588 DEMax= 4.04D-09 State 1 2nd order lowering -0.484383346412E-11 norm 1.04D-07 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000008951093954 Eigenvalues at current iteration: Root 1 : -458.539107046163000 Change is -0.000000001527496 DEMax= 1.53D-09 State 1 2nd order lowering -0.174096574093E-11 norm 6.22D-08 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000006995761239 Eigenvalues at current iteration: Root 1 : -458.539107046741000 Change is -0.000000000578041 DEMax= 5.78D-10 State 1 2nd order lowering -0.725560625021E-12 norm 4.02D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5391070467 Full Convergence on CI vector ITN= 9 MaxIt= 64 E= -458.5391070467 DE=-1.12D-05 Acc= 1.00D-08 Lan= 9 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.539107047 ( 1) 0.9131322 ( 10)-0.1133982 ( 3)-0.0968094 ( 103)-0.0895284 ( 1884) 0.0768943 ( 3816)-0.0673767 ( 2039)-0.0656302 ( 95)-0.0654544 ( 414)-0.0582139 ( 2026) 0.0581454 ( 1930)-0.0573484 ( 29) 0.0571679 ( 2082) 0.0567137 ( 4011) 0.0523477 ( 19624)-0.0517377 ( 3946)-0.0465177 ( 4019)-0.0463833 ( 310)-0.0457464 ( 9)-0.0446636 ( 1898) 0.0430902 ( 20006)-0.0426333 ( 3829)-0.0393521 ( 19495)-0.0393469 ( 4131) 0.0391550 ( 25)-0.0386640 ( 4084) 0.0381552 ( 3804)-0.0377240 ( 6243)-0.0375279 ( 6290)-0.0361877 ( 1998) 0.0360657 ( 19894)-0.0356519 ( 2046) 0.0348562 ( 19512)-0.0344599 ( 90098) 0.0343952 ( 3819)-0.0337386 ( 6303)-0.0332559 ( 312)-0.0325189 ( 5674) 0.0316801 ( 2075) 0.0316266 ( 1910) 0.0310974 ( 533) 0.0307875 ( 24188)-0.0306222 ( 6)-0.0303144 ( 6874)-0.0299463 ( 24418)-0.0291299 ( 5667) 0.0286671 ( 19698)-0.0285445 ( 5090) 0.0282913 ( 24658)-0.0282495 ( 3942) 0.0279541 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.539062769529600 DEMax= 0.00D+00 State 1 2nd order lowering -0.985595196834E-07 norm 1.48D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.001439775592546 Eigenvalues at current iteration: Root 1 : -458.539110354877300 Change is -0.000047585347716 DEMax= 4.76D-05 State 1 2nd order lowering -0.753138898084E-08 norm 4.09D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000329930323165 Eigenvalues at current iteration: Root 1 : -458.539113366720100 Change is -0.000003011842750 DEMax= 3.01D-06 State 1 2nd order lowering -0.112207846873E-08 norm 1.58D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000148554462057 Eigenvalues at current iteration: Root 1 : -458.539113763735700 Change is -0.000000397015583 DEMax= 3.97D-07 State 1 2nd order lowering -0.269336335959E-09 norm 7.74D-07 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000073738998696 Eigenvalues at current iteration: Root 1 : -458.539113843256300 Change is -0.000000079520646 DEMax= 7.95D-08 State 1 2nd order lowering -0.738487638247E-10 norm 4.05D-07 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000038751559192 Eigenvalues at current iteration: Root 1 : -458.539113863691100 Change is -0.000000020434754 DEMax= 2.04D-08 State 1 2nd order lowering -0.267229596226E-10 norm 2.44D-07 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000023122072511 Eigenvalues at current iteration: Root 1 : -458.539113871040500 Change is -0.000000007349399 DEMax= 7.35D-09 State 1 2nd order lowering -0.888960422136E-11 norm 1.41D-07 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000014017754345 Eigenvalues at current iteration: Root 1 : -458.539113873929600 Change is -0.000000002889180 DEMax= 2.89D-09 State 1 2nd order lowering -0.278941170603E-11 norm 7.87D-08 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000010802812316 Eigenvalues at current iteration: Root 1 : -458.539113874936800 Change is -0.000000001007209 DEMax= 1.01D-09 State 1 2nd order lowering -0.104521911493E-11 norm 4.82D-08 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000008278077505 Eigenvalues at current iteration: Root 1 : -458.539113875330900 Change is -0.000000000394095 DEMax= 3.94D-10 State 1 2nd order lowering -0.504608565121E-12 norm 3.35D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5391138753 Full Convergence on CI vector ITN= 10 MaxIt= 64 E= -458.5391138753 DE=-6.83D-06 Acc= 1.00D-08 Lan= 10 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.539113875 ( 1) 0.9131327 ( 10)-0.1134465 ( 3)-0.0968413 ( 103)-0.0893771 ( 1884) 0.0768291 ( 3816)-0.0671404 ( 95)-0.0656770 ( 2039)-0.0656488 ( 414)-0.0581459 ( 2026) 0.0580612 ( 29) 0.0570083 ( 1930)-0.0569575 ( 2082) 0.0567097 ( 4011) 0.0522878 ( 19624)-0.0516888 ( 4019)-0.0464645 ( 3946)-0.0463599 ( 310)-0.0457986 ( 9)-0.0442319 ( 1898) 0.0430815 ( 20006)-0.0426909 ( 3829)-0.0393553 ( 4131) 0.0391574 ( 19495)-0.0390931 ( 25)-0.0388182 ( 4084) 0.0382649 ( 3804)-0.0377925 ( 6243)-0.0373140 ( 1998) 0.0360011 ( 6290)-0.0359732 ( 19894)-0.0357144 ( 2046) 0.0351436 ( 19512)-0.0344868 ( 90098) 0.0341471 ( 3819)-0.0337741 ( 6303)-0.0332577 ( 312)-0.0324742 ( 5674) 0.0317383 ( 2075) 0.0316619 ( 533) 0.0308767 ( 1910) 0.0306415 ( 24188)-0.0305218 ( 6)-0.0303682 ( 6874)-0.0299352 ( 24418)-0.0290988 ( 5667) 0.0287780 ( 19698)-0.0283928 ( 24658)-0.0282234 ( 5090) 0.0281518 ( 4061) 0.0281023 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.539003506561000 DEMax= 0.00D+00 State 1 2nd order lowering -0.226180241597E-06 norm 2.24D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.002255745342324 Eigenvalues at current iteration: Root 1 : -458.539113487771100 Change is -0.000109981210187 DEMax= 1.10D-04 State 1 2nd order lowering -0.174020909827E-07 norm 6.22D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000515172473604 Eigenvalues at current iteration: Root 1 : -458.539120441111700 Change is -0.000006953340517 DEMax= 6.95D-06 State 1 2nd order lowering -0.261145588199E-08 norm 2.41D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000235647588873 Eigenvalues at current iteration: Root 1 : -458.539121363426300 Change is -0.000000922314655 DEMax= 9.22D-07 State 1 2nd order lowering -0.616047233334E-09 norm 1.17D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000118093694276 Eigenvalues at current iteration: Root 1 : -458.539121548443400 Change is -0.000000185017086 DEMax= 1.85D-07 State 1 2nd order lowering -0.149641396715E-09 norm 5.77D-07 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000066043914630 Eigenvalues at current iteration: Root 1 : -458.539121596080600 Change is -0.000000047637229 DEMax= 4.76D-08 State 1 2nd order lowering -0.440627762768E-10 norm 3.13D-07 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000035152915577 Eigenvalues at current iteration: Root 1 : -458.539121610374700 Change is -0.000000014294073 DEMax= 1.43D-08 State 1 2nd order lowering -0.157786589391E-10 norm 1.87D-07 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000019280462070 Eigenvalues at current iteration: Root 1 : -458.539121615061800 Change is -0.000000004687081 DEMax= 4.69D-09 State 1 2nd order lowering -0.576531003927E-11 norm 1.13D-07 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000015297135186 Eigenvalues at current iteration: Root 1 : -458.539121616855500 Change is -0.000000001793751 DEMax= 1.79D-09 State 1 2nd order lowering -0.228482065420E-11 norm 7.13D-08 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000012478293539 Eigenvalues at current iteration: Root 1 : -458.539121617631800 Change is -0.000000000776311 DEMax= 7.76D-10 State 1 2nd order lowering -0.109952815651E-11 norm 4.94D-08 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000010197043590 Eigenvalues at current iteration: Root 1 : -458.539121618010700 Change is -0.000000000378805 DEMax= 3.79D-10 State 1 2nd order lowering -0.550071041985E-12 norm 3.50D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5391216180 Full Convergence on CI vector ITN= 11 MaxIt= 64 E= -458.5391216180 DE=-7.74D-06 Acc= 1.00D-08 Lan= 11 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.539121618 ( 1) 0.9131279 ( 10)-0.1134950 ( 3)-0.0968572 ( 103)-0.0890737 ( 1884) 0.0766907 ( 3816)-0.0669166 ( 95)-0.0658304 ( 2039)-0.0655123 ( 2026) 0.0579986 ( 414)-0.0579792 ( 29) 0.0567355 ( 2082) 0.0566800 ( 1930)-0.0566040 ( 4011) 0.0522398 ( 19624)-0.0515614 ( 4019)-0.0464130 ( 3946)-0.0460385 ( 310)-0.0458333 ( 9)-0.0437041 ( 1898) 0.0428958 ( 20006)-0.0426363 ( 3829)-0.0392035 ( 4131) 0.0391361 ( 25)-0.0389218 ( 19495)-0.0388868 ( 4084) 0.0381936 ( 3804)-0.0378345 ( 6243)-0.0370348 ( 1998) 0.0359468 ( 6290)-0.0357135 ( 19894)-0.0355286 ( 2046) 0.0352957 ( 19512)-0.0342748 ( 90098) 0.0339313 ( 3819)-0.0337205 ( 6303)-0.0330649 ( 312)-0.0324255 ( 5674) 0.0317736 ( 2075) 0.0316504 ( 533) 0.0309018 ( 24188)-0.0304516 ( 6)-0.0304305 ( 1910) 0.0300857 ( 6874)-0.0299154 ( 24418)-0.0290532 ( 5667) 0.0287860 ( 19698)-0.0282175 ( 24658)-0.0282037 ( 4061) 0.0281898 ( 5090) 0.0280144 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.538853253017800 DEMax= 0.00D+00 State 1 2nd order lowering -0.540956029047E-06 norm 3.47D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.003505773540555 Eigenvalues at current iteration: Root 1 : -458.539116708658100 Change is -0.000263455640265 DEMax= 2.63D-04 State 1 2nd order lowering -0.418728326839E-07 norm 9.65D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000799461224237 Eigenvalues at current iteration: Root 1 : -458.539133407665400 Change is -0.000016699007347 DEMax= 1.67D-05 State 1 2nd order lowering -0.633163084515E-08 norm 3.75D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000367565370644 Eigenvalues at current iteration: Root 1 : -458.539135636074100 Change is -0.000002228408732 DEMax= 2.23D-06 State 1 2nd order lowering -0.149037383235E-08 norm 1.82D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000185289443473 Eigenvalues at current iteration: Root 1 : -458.539136085376100 Change is -0.000000449301922 DEMax= 4.49D-07 State 1 2nd order lowering -0.354520233028E-09 norm 8.88D-07 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000102755354828 Eigenvalues at current iteration: Root 1 : -458.539136198923400 Change is -0.000000113547287 DEMax= 1.14D-07 State 1 2nd order lowering -0.107149420281E-09 norm 4.88D-07 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000052316107449 Eigenvalues at current iteration: Root 1 : -458.539136231679700 Change is -0.000000032756361 DEMax= 3.28D-08 State 1 2nd order lowering -0.426039950249E-10 norm 3.08D-07 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000028972710182 Eigenvalues at current iteration: Root 1 : -458.539136243138200 Change is -0.000000011458440 DEMax= 1.15D-08 State 1 2nd order lowering -0.148020477402E-10 norm 1.81D-07 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000025033307298 Eigenvalues at current iteration: Root 1 : -458.539136247830000 Change is -0.000000004691799 DEMax= 4.69D-09 State 1 2nd order lowering -0.534169551041E-11 norm 1.09D-07 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000020598923129 Eigenvalues at current iteration: Root 1 : -458.539136249777100 Change is -0.000000001947114 DEMax= 1.95D-09 State 1 2nd order lowering -0.244673380895E-11 norm 7.37D-08 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000015971996161 Eigenvalues at current iteration: Root 1 : -458.539136250675700 Change is -0.000000000898638 DEMax= 8.99D-10 State 1 2nd order lowering -0.122734875375E-11 norm 5.22D-08 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000012456667162 Eigenvalues at current iteration: Root 1 : -458.539136251126300 Change is -0.000000000450598 DEMax= 4.51D-10 State 1 2nd order lowering -0.575744285355E-12 norm 3.58D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5391362511 Full Convergence on CI vector ITN= 12 MaxIt= 64 E= -458.5391362511 DE=-1.46D-05 Acc= 1.00D-08 Lan= 12 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.539136251 ( 1) 0.9131092 ( 10)-0.1135401 ( 3)-0.0968679 ( 103)-0.0884145 ( 1884) 0.0763483 ( 3816)-0.0665587 ( 95)-0.0659022 ( 2039)-0.0650370 ( 2026) 0.0579393 ( 414)-0.0575783 ( 2082) 0.0565963 ( 29) 0.0561809 ( 1930)-0.0561436 ( 4011) 0.0521884 ( 19624)-0.0512239 ( 4019)-0.0461080 ( 310)-0.0458570 ( 3946)-0.0452912 ( 9)-0.0428788 ( 1898) 0.0423661 ( 20006)-0.0423570 ( 4131) 0.0390702 ( 25)-0.0389617 ( 3829)-0.0387403 ( 19495)-0.0386476 ( 3804)-0.0378509 ( 4084) 0.0378088 ( 6243)-0.0365215 ( 1998) 0.0358986 ( 2046) 0.0353194 ( 6290)-0.0352717 ( 19894)-0.0348504 ( 90098) 0.0336624 ( 19512)-0.0335715 ( 3819)-0.0335075 ( 6303)-0.0324822 ( 312)-0.0323499 ( 5674) 0.0317910 ( 2075) 0.0315747 ( 533) 0.0308472 ( 6)-0.0305292 ( 24188)-0.0303981 ( 6874)-0.0298496 ( 1910) 0.0291954 ( 24418)-0.0289496 ( 5667) 0.0286841 ( 4061) 0.0281884 ( 24658)-0.0281833 ( 19698)-0.0279568 ( 3942) 0.0279445 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.538507588205500 DEMax= 0.00D+00 State 1 2nd order lowering -0.126291528682E-05 norm 5.30D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.005343266271245 Eigenvalues at current iteration: Root 1 : -458.539122673147600 Change is -0.000615084942126 DEMax= 6.15D-04 State 1 2nd order lowering -0.988852625036E-07 norm 1.48D-05 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.001215133464068 Eigenvalues at current iteration: Root 1 : -458.539161944389400 Change is -0.000039271241747 DEMax= 3.93D-05 State 1 2nd order lowering -0.151304375172E-07 norm 5.80D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000560568889489 Eigenvalues at current iteration: Root 1 : -458.539167244938100 Change is -0.000005300548708 DEMax= 5.30D-06 State 1 2nd order lowering -0.354044939920E-08 norm 2.81D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000285966376737 Eigenvalues at current iteration: Root 1 : -458.539168322408200 Change is -0.000001077470074 DEMax= 1.08D-06 State 1 2nd order lowering -0.828958341350E-09 norm 1.36D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000158209511220 Eigenvalues at current iteration: Root 1 : -458.539168592032100 Change is -0.000000269623911 DEMax= 2.70D-07 State 1 2nd order lowering -0.235421379515E-09 norm 7.23D-07 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000083940060613 Eigenvalues at current iteration: Root 1 : -458.539168670987400 Change is -0.000000078955338 DEMax= 7.90D-08 State 1 2nd order lowering -0.798863492832E-10 norm 4.21D-07 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000045519072349 Eigenvalues at current iteration: Root 1 : -458.539168695434000 Change is -0.000000024446592 DEMax= 2.44D-08 State 1 2nd order lowering -0.296573730128E-10 norm 2.57D-07 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000034865456005 Eigenvalues at current iteration: Root 1 : -458.539168704410700 Change is -0.000000008976713 DEMax= 8.98D-09 State 1 2nd order lowering -0.118209509844E-10 norm 1.62D-07 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000029486731271 Eigenvalues at current iteration: Root 1 : -458.539168708406400 Change is -0.000000003995638 DEMax= 4.00D-09 State 1 2nd order lowering -0.539009917073E-11 norm 1.09D-07 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000023485197566 Eigenvalues at current iteration: Root 1 : -458.539168710319200 Change is -0.000000001912838 DEMax= 1.91D-09 State 1 2nd order lowering -0.272866572319E-11 norm 7.79D-08 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000017470389487 Eigenvalues at current iteration: Root 1 : -458.539168711275600 Change is -0.000000000956391 DEMax= 9.56D-10 State 1 2nd order lowering -0.133481505411E-11 norm 5.45D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5391687113 Full Convergence on CI vector ITN= 13 MaxIt= 64 E= -458.5391687113 DE=-3.25D-05 Acc= 1.00D-08 Lan= 12 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.539168711 ( 1) 0.9130592 ( 10)-0.1135870 ( 3)-0.0968795 ( 103)-0.0869346 ( 1884) 0.0755098 ( 95)-0.0658544 ( 3816)-0.0657932 ( 2039)-0.0638167 ( 2026) 0.0578575 ( 414)-0.0566331 ( 2082) 0.0564009 ( 1930)-0.0553106 ( 29) 0.0549728 ( 4011) 0.0521095 ( 19624)-0.0503921 ( 310)-0.0458766 ( 4019)-0.0452729 ( 3946)-0.0435455 ( 20006)-0.0415916 ( 9)-0.0413166 ( 1898) 0.0410998 ( 4131) 0.0389148 ( 25)-0.0389017 ( 19495)-0.0382386 ( 3804)-0.0378351 ( 3829)-0.0376149 ( 4084) 0.0367849 ( 1998) 0.0358460 ( 6243)-0.0354322 ( 2046) 0.0351768 ( 6290)-0.0343697 ( 90098) 0.0331887 ( 19894)-0.0331036 ( 3819)-0.0329635 ( 312)-0.0322021 ( 5674) 0.0317906 ( 19512)-0.0317883 ( 2075) 0.0313678 ( 6303)-0.0310544 ( 6)-0.0307231 ( 533) 0.0306456 ( 24188)-0.0303482 ( 6874)-0.0296647 ( 24418)-0.0287094 ( 5667) 0.0284007 ( 24100)-0.0282087 ( 24658)-0.0281543 ( 4061) 0.0280672 ( 3942) 0.0277702 ( 19698)-0.0274675 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.537819503478500 DEMax= 0.00D+00 State 1 2nd order lowering -0.271344146019E-05 norm 7.77D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.007702015638706 Eigenvalues at current iteration: Root 1 : -458.539138857567100 Change is -0.001319354088650 DEMax= 1.32D-03 State 1 2nd order lowering -0.216832506892E-06 norm 2.20D-05 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.001746484645082 Eigenvalues at current iteration: Root 1 : -458.539224168442000 Change is -0.000085310874852 DEMax= 8.53D-05 State 1 2nd order lowering -0.338538482230E-07 norm 8.67D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000804846482876 Eigenvalues at current iteration: Root 1 : -458.539235897218000 Change is -0.000011728776030 DEMax= 1.17D-05 State 1 2nd order lowering -0.793694134977E-08 norm 4.20D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000418097290969 Eigenvalues at current iteration: Root 1 : -458.539238318107200 Change is -0.000002420889189 DEMax= 2.42D-06 State 1 2nd order lowering -0.188321386849E-08 norm 2.05D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000228339361975 Eigenvalues at current iteration: Root 1 : -458.539238917485400 Change is -0.000000599378154 DEMax= 5.99D-07 State 1 2nd order lowering -0.554023124687E-09 norm 1.11D-06 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000119255942981 Eigenvalues at current iteration: Root 1 : -458.539239090861200 Change is -0.000000173375838 DEMax= 1.73D-07 State 1 2nd order lowering -0.213015497472E-09 norm 6.88D-07 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000063699543037 Eigenvalues at current iteration: Root 1 : -458.539239147921800 Change is -0.000000057060561 DEMax= 5.71D-08 State 1 2nd order lowering -0.784454011010E-10 norm 4.17D-07 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000054261949834 Eigenvalues at current iteration: Root 1 : -458.539239171272000 Change is -0.000000023350253 DEMax= 2.34D-08 State 1 2nd order lowering -0.277342142248E-10 norm 2.48D-07 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000045903220270 Eigenvalues at current iteration: Root 1 : -458.539239181083100 Change is -0.000000009811060 DEMax= 9.81D-09 State 1 2nd order lowering -0.121295375690E-10 norm 1.64D-07 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000036068769744 Eigenvalues at current iteration: Root 1 : -458.539239185517800 Change is -0.000000004434753 DEMax= 4.43D-09 State 1 2nd order lowering -0.607571280845E-11 norm 1.16D-07 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000026033763508 Eigenvalues at current iteration: Root 1 : -458.539239187673600 Change is -0.000000002155787 DEMax= 2.16D-09 State 1 2nd order lowering -0.301930333704E-11 norm 8.19D-08 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000016586418297 Eigenvalues at current iteration: Root 1 : -458.539239188669200 Change is -0.000000000995612 DEMax= 9.96D-10 State 1 2nd order lowering -0.124676755980E-11 norm 5.26D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5392391887 Full Convergence on CI vector ITN= 14 MaxIt= 64 E= -458.5392391887 DE=-7.05D-05 Acc= 1.00D-08 Lan= 13 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.539239189 ( 1) 0.9129441 ( 10)-0.1136530 ( 3)-0.0968949 ( 103)-0.0837285 ( 1884) 0.0735760 ( 95)-0.0656179 ( 3816)-0.0640971 ( 2039)-0.0610860 ( 2026) 0.0577325 ( 2082) 0.0560198 ( 414)-0.0545280 ( 1930)-0.0535977 ( 29) 0.0524016 ( 4011) 0.0519828 ( 19624)-0.0485222 ( 310)-0.0459030 ( 4019)-0.0433797 ( 20006)-0.0398376 ( 3946)-0.0396952 ( 25)-0.0386800 ( 4131) 0.0386095 ( 1898) 0.0383665 ( 9)-0.0381970 ( 3804)-0.0377763 ( 19495)-0.0374013 ( 1998) 0.0357666 ( 3829)-0.0352271 ( 2046) 0.0347959 ( 4084) 0.0345110 ( 6243)-0.0331612 ( 6290)-0.0325084 ( 14) 0.0324471 ( 90098) 0.0322335 ( 312)-0.0318900 ( 3819)-0.0317710 ( 5674) 0.0317674 ( 6)-0.0311301 ( 2075) 0.0308671 ( 24188)-0.0302989 ( 533) 0.0301305 ( 24100)-0.0298442 ( 6874)-0.0292007 ( 19894)-0.0291731 ( 24418)-0.0282340 ( 24658)-0.0281172 ( 6303)-0.0279208 ( 19512)-0.0277892 ( 4061) 0.0277678 ( 5667) 0.0277436 ( 3942) 0.0272672 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.536774426739800 DEMax= 0.00D+00 State 1 2nd order lowering -0.497102341822E-05 norm 1.05D-04 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.010042882931173 Eigenvalues at current iteration: Root 1 : -458.539184757651900 Change is -0.002410330912085 DEMax= 2.41D-03 State 1 2nd order lowering -0.411741959981E-06 norm 3.03D-05 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.002276801695221 Eigenvalues at current iteration: Root 1 : -458.539344693232500 Change is -0.000159935580598 DEMax= 1.60D-04 State 1 2nd order lowering -0.662498777792E-07 norm 1.21D-05 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.001046314069710 Eigenvalues at current iteration: Root 1 : -458.539367387513900 Change is -0.000022694281427 DEMax= 2.27D-05 State 1 2nd order lowering -0.154847229717E-07 norm 5.87D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000556116683094 Eigenvalues at current iteration: Root 1 : -458.539372152196400 Change is -0.000004764682501 DEMax= 4.76D-06 State 1 2nd order lowering -0.368064450989E-08 norm 2.86D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000305180314009 Eigenvalues at current iteration: Root 1 : -458.539373330416400 Change is -0.000001178219975 DEMax= 1.18D-06 State 1 2nd order lowering -0.997529719537E-09 norm 1.49D-06 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000166658594750 Eigenvalues at current iteration: Root 1 : -458.539373671880400 Change is -0.000000341463931 DEMax= 3.41D-07 State 1 2nd order lowering -0.325307942323E-09 norm 8.50D-07 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000089371361775 Eigenvalues at current iteration: Root 1 : -458.539373771567700 Change is -0.000000099687384 DEMax= 9.97D-08 State 1 2nd order lowering -0.127681751045E-09 norm 5.33D-07 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000065591994775 Eigenvalues at current iteration: Root 1 : -458.539373806893100 Change is -0.000000035325343 DEMax= 3.53D-08 State 1 2nd order lowering -0.499745378969E-10 norm 3.33D-07 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000058124652420 Eigenvalues at current iteration: Root 1 : -458.539373823012800 Change is -0.000000016119714 DEMax= 1.61D-08 State 1 2nd order lowering -0.208072437591E-10 norm 2.15D-07 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000047506793608 Eigenvalues at current iteration: Root 1 : -458.539373830464200 Change is -0.000000007451433 DEMax= 7.45D-09 State 1 2nd order lowering -0.101234883142E-10 norm 1.50D-07 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000034450110018 Eigenvalues at current iteration: Root 1 : -458.539373834013100 Change is -0.000000003548905 DEMax= 3.55D-09 State 1 2nd order lowering -0.513263163643E-11 norm 1.07D-07 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000020981403816 Eigenvalues at current iteration: Root 1 : -458.539373835630000 Change is -0.000000001616911 DEMax= 1.62D-09 State 1 2nd order lowering -0.223186952168E-11 norm 7.04D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5393738356 Full Convergence on CI vector ITN= 15 MaxIt= 64 E= -458.5393738356 DE=-1.35D-04 Acc= 1.00D-08 Lan= 13 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.539373836 ( 1) 0.9127189 ( 10)-0.1137832 ( 3)-0.0969024 ( 103)-0.0773671 ( 1884) 0.0695550 ( 95)-0.0650759 ( 3816)-0.0606871 ( 2026) 0.0576120 ( 2039)-0.0559308 ( 2082) 0.0554514 ( 4011) 0.0518512 ( 414)-0.0503599 ( 1930)-0.0501951 ( 29) 0.0473437 ( 14) 0.0461861 ( 310)-0.0459470 ( 19624)-0.0448730 ( 4019)-0.0397751 ( 25)-0.0381931 ( 4131) 0.0381453 ( 3804)-0.0376885 ( 20006)-0.0364415 ( 19495)-0.0357065 ( 1998) 0.0356097 ( 1892) 0.0346973 ( 2046) 0.0341453 ( 1898) 0.0333951 ( 24100)-0.0331521 ( 5)-0.0329851 ( 9)-0.0322245 ( 3946)-0.0321772 ( 6)-0.0319127 ( 5674) 0.0317074 ( 1979) 0.0316642 ( 312)-0.0312972 ( 3829)-0.0310837 ( 1908) 0.0304521 ( 90098) 0.0304015 ( 24188)-0.0302950 ( 4084) 0.0302874 ( 2075) 0.0298596 ( 3819)-0.0295675 ( 31)-0.0295014 ( 6290)-0.0290825 ( 6243)-0.0290335 ( 533) 0.0290075 ( 24658)-0.0281183 ( 6874)-0.0281067 ( 15)-0.0278524 ( 24424)-0.0278122 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.535954730258700 DEMax= 0.00D+00 State 1 2nd order lowering -0.696446372456E-05 norm 1.24D-04 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.011357884161690 Eigenvalues at current iteration: Root 1 : -458.539307625934400 Change is -0.003352895675732 DEMax= 3.35D-03 State 1 2nd order lowering -0.591649906434E-06 norm 3.63D-05 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.002456639433386 Eigenvalues at current iteration: Root 1 : -458.539534331032100 Change is -0.000226705097703 DEMax= 2.27D-04 State 1 2nd order lowering -0.968826984895E-07 norm 1.47D-05 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.001110342696888 Eigenvalues at current iteration: Root 1 : -458.539567385039700 Change is -0.000033054007531 DEMax= 3.31D-05 State 1 2nd order lowering -0.223850567837E-07 norm 7.05D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000598663124398 Eigenvalues at current iteration: Root 1 : -458.539574331863600 Change is -0.000006946823930 DEMax= 6.95D-06 State 1 2nd order lowering -0.543322536845E-08 norm 3.47D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000328148363109 Eigenvalues at current iteration: Root 1 : -458.539576036776800 Change is -0.000001704913188 DEMax= 1.70D-06 State 1 2nd order lowering -0.148333325819E-08 norm 1.82D-06 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000177220952980 Eigenvalues at current iteration: Root 1 : -458.539576517122900 Change is -0.000000480346102 DEMax= 4.80D-07 State 1 2nd order lowering -0.535600361235E-09 norm 1.09D-06 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000093852164985 Eigenvalues at current iteration: Root 1 : -458.539576660968700 Change is -0.000000143845853 DEMax= 1.44D-07 State 1 2nd order lowering -0.208077101008E-09 norm 6.80D-07 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000079483731692 Eigenvalues at current iteration: Root 1 : -458.539576719241400 Change is -0.000000058272690 DEMax= 5.83D-08 State 1 2nd order lowering -0.683415591724E-10 norm 3.90D-07 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000067632601987 Eigenvalues at current iteration: Root 1 : -458.539576742554900 Change is -0.000000023313419 DEMax= 2.33D-08 State 1 2nd order lowering -0.281051374730E-10 norm 2.50D-07 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000051615677992 Eigenvalues at current iteration: Root 1 : -458.539576752130800 Change is -0.000000009575899 DEMax= 9.58D-09 State 1 2nd order lowering -0.137042093474E-10 norm 1.75D-07 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000039727557119 Eigenvalues at current iteration: Root 1 : -458.539576756769500 Change is -0.000000004638707 DEMax= 4.64D-09 State 1 2nd order lowering -0.654123787472E-11 norm 1.21D-07 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000026525901465 Eigenvalues at current iteration: Root 1 : -458.539576758953200 Change is -0.000000002183697 DEMax= 2.18D-09 State 1 2nd order lowering -0.286069946858E-11 norm 7.97D-08 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000014910569799 Eigenvalues at current iteration: Root 1 : -458.539576759888700 Change is -0.000000000935586 DEMax= 9.36D-10 State 1 2nd order lowering -0.115496209910E-11 norm 5.07D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5395767599 Full Convergence on CI vector ITN= 16 MaxIt= 64 E= -458.5395767599 DE=-2.03D-04 Acc= 1.00D-08 Lan= 14 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.539576760 ( 1) 0.9123736 ( 10)-0.1140780 ( 3)-0.0968420 ( 103)-0.0671166 ( 95)-0.0642711 ( 1884) 0.0626250 ( 14) 0.0610770 ( 2026) 0.0576768 ( 3816)-0.0550807 ( 2082) 0.0549991 ( 4011) 0.0518974 ( 2039)-0.0482907 ( 310)-0.0460223 ( 1892) 0.0446470 ( 1930)-0.0444996 ( 414)-0.0437194 ( 1979) 0.0430057 ( 5)-0.0429221 ( 29) 0.0393264 ( 19624)-0.0391188 ( 24100)-0.0386248 ( 4131) 0.0377455 ( 3804)-0.0376500 ( 25)-0.0374910 ( 31)-0.0367997 ( 1908) 0.0365275 ( 1998) 0.0352922 ( 15)-0.0348874 ( 4019)-0.0343665 ( 2046) 0.0334848 ( 24431)-0.0334493 ( 2087) 0.0333927 ( 4232)-0.0333211 ( 6)-0.0331450 ( 24424)-0.0330909 ( 3827) 0.0327585 ( 19495)-0.0326908 ( 1915) 0.0321960 ( 5674) 0.0316119 ( 20006)-0.0312288 ( 24448)-0.0307883 ( 24188)-0.0304638 ( 312)-0.0303926 ( 5715)-0.0294381 ( 4012) 0.0293680 ( 104) 0.0293440 ( 6819) 0.0293276 ( 24627)-0.0290952 ( 24658)-0.0282818 ( 2075) 0.0281034 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.536171300620700 DEMax= 0.00D+00 State 1 2nd order lowering -0.706561845905E-05 norm 1.25D-04 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.013042649771644 Eigenvalues at current iteration: Root 1 : -458.539537052234600 Change is -0.003365751613899 DEMax= 3.37D-03 State 1 2nd order lowering -0.588610411550E-06 norm 3.62D-05 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.002129921973326 Eigenvalues at current iteration: Root 1 : -458.539760817351700 Change is -0.000223765117141 DEMax= 2.24D-04 State 1 2nd order lowering -0.951146073967E-07 norm 1.45D-05 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000906784137525 Eigenvalues at current iteration: Root 1 : -458.539793560353800 Change is -0.000032743002009 DEMax= 3.27D-05 State 1 2nd order lowering -0.212507846883E-07 norm 6.87D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000489003343558 Eigenvalues at current iteration: Root 1 : -458.539800296743900 Change is -0.000006736390105 DEMax= 6.74D-06 State 1 2nd order lowering -0.508573729918E-08 norm 3.36D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000271366210418 Eigenvalues at current iteration: Root 1 : -458.539801916312100 Change is -0.000001619568195 DEMax= 1.62D-06 State 1 2nd order lowering -0.131128535497E-08 norm 1.71D-06 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000150200166649 Eigenvalues at current iteration: Root 1 : -458.539802363694300 Change is -0.000000447382206 DEMax= 4.47D-07 State 1 2nd order lowering -0.392974236185E-09 norm 9.35D-07 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000081745210491 Eigenvalues at current iteration: Root 1 : -458.539802488937600 Change is -0.000000125243332 DEMax= 1.25D-07 State 1 2nd order lowering -0.141244926487E-09 norm 5.60D-07 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000058075160973 Eigenvalues at current iteration: Root 1 : -458.539802528820800 Change is -0.000000039883162 DEMax= 3.99D-08 State 1 2nd order lowering -0.512301537315E-10 norm 3.37D-07 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000048995444366 Eigenvalues at current iteration: Root 1 : -458.539802544830800 Change is -0.000000016010006 DEMax= 1.60D-08 State 1 2nd order lowering -0.191157841581E-10 norm 2.06D-07 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000039265341221 Eigenvalues at current iteration: Root 1 : -458.539802551369400 Change is -0.000000006538642 DEMax= 6.54D-09 State 1 2nd order lowering -0.861054685504E-11 norm 1.38D-07 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000030178071814 Eigenvalues at current iteration: Root 1 : -458.539802554351000 Change is -0.000000002981608 DEMax= 2.98D-09 State 1 2nd order lowering -0.393832468184E-11 norm 9.36D-08 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000020415940741 Eigenvalues at current iteration: Root 1 : -458.539802555701500 Change is -0.000000001350486 DEMax= 1.35D-09 State 1 2nd order lowering -0.171615695629E-11 norm 6.18D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5398025557 Full Convergence on CI vector ITN= 17 MaxIt= 64 E= -458.5398025557 DE=-2.26D-04 Acc= 1.00D-08 Lan= 13 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.539802556 ( 1) 0.9119812 ( 10)-0.1146583 ( 3)-0.0966133 ( 14) 0.0738901 ( 95)-0.0635814 ( 2026) 0.0580478 ( 2082) 0.0550753 ( 103)-0.0546379 ( 1979) 0.0535642 ( 1884) 0.0533116 ( 1892) 0.0525191 ( 4011) 0.0522609 ( 5)-0.0507800 ( 3816)-0.0480253 ( 310)-0.0461270 ( 24100)-0.0456041 ( 15)-0.0432146 ( 31)-0.0408331 ( 4232)-0.0407495 ( 24431)-0.0407082 ( 2039)-0.0396631 ( 1915) 0.0381120 ( 1908) 0.0377947 ( 4131) 0.0377333 ( 3804)-0.0377288 ( 1930)-0.0370965 ( 2087) 0.0370191 ( 25)-0.0369360 ( 414)-0.0357793 ( 24448)-0.0350645 ( 24627)-0.0347975 ( 1998) 0.0347600 ( 6)-0.0345755 ( 24424)-0.0340979 ( 3827) 0.0335988 ( 6819) 0.0333471 ( 2046) 0.0332530 ( 4012) 0.0331818 ( 19624)-0.0320805 ( 5674) 0.0315259 ( 2218) 0.0312204 ( 104) 0.0310330 ( 24188)-0.0308957 ( 29) 0.0299618 ( 5715)-0.0296880 ( 312)-0.0294342 ( 19510)-0.0290624 ( 24658)-0.0286757 ( 19495)-0.0283016 ( 4019)-0.0281468 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.537241001159800 DEMax= 0.00D+00 State 1 2nd order lowering -0.544056720452E-05 norm 1.10D-04 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.011401276744042 Eigenvalues at current iteration: Root 1 : -458.539806936154500 Change is -0.002565934994720 DEMax= 2.57D-03 State 1 2nd order lowering -0.421771859120E-06 norm 3.06D-05 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.001936650580372 Eigenvalues at current iteration: Root 1 : -458.539966628928700 Change is -0.000159692774162 DEMax= 1.60D-04 State 1 2nd order lowering -0.648590737171E-07 norm 1.20D-05 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000751438592148 Eigenvalues at current iteration: Root 1 : -458.539989190277300 Change is -0.000022561348601 DEMax= 2.26D-05 State 1 2nd order lowering -0.138426724482E-07 norm 5.55D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000393489037856 Eigenvalues at current iteration: Root 1 : -458.539993665048100 Change is -0.000004474770890 DEMax= 4.47D-06 State 1 2nd order lowering -0.326796692284E-08 norm 2.69D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000192153505689 Eigenvalues at current iteration: Root 1 : -458.539994708245300 Change is -0.000001043197187 DEMax= 1.04D-06 State 1 2nd order lowering -0.853073641520E-09 norm 1.38D-06 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000093430415404 Eigenvalues at current iteration: Root 1 : -458.539994986206600 Change is -0.000000277961306 DEMax= 2.78D-07 State 1 2nd order lowering -0.271428572717E-09 norm 7.77D-07 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000054233517526 Eigenvalues at current iteration: Root 1 : -458.539995065009800 Change is -0.000000078803168 DEMax= 7.88D-08 State 1 2nd order lowering -0.995100946571E-10 norm 4.70D-07 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000030350226691 Eigenvalues at current iteration: Root 1 : -458.539995092042700 Change is -0.000000027032854 DEMax= 2.70D-08 State 1 2nd order lowering -0.315041309451E-10 norm 2.65D-07 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000024416958945 Eigenvalues at current iteration: Root 1 : -458.539995101946400 Change is -0.000000009903715 DEMax= 9.90D-09 State 1 2nd order lowering -0.109246072934E-10 norm 1.56D-07 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000019836382114 Eigenvalues at current iteration: Root 1 : -458.539995105583000 Change is -0.000000003636671 DEMax= 3.64D-09 State 1 2nd order lowering -0.444251804373E-11 norm 9.94D-08 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000017736658974 Eigenvalues at current iteration: Root 1 : -458.539995107180000 Change is -0.000000001596959 DEMax= 1.60D-09 State 1 2nd order lowering -0.190019619976E-11 norm 6.50D-08 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000013480922566 Eigenvalues at current iteration: Root 1 : -458.539995107865600 Change is -0.000000000685645 DEMax= 6.86D-10 State 1 2nd order lowering -0.828045911835E-12 norm 4.29D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5399951079 Full Convergence on CI vector ITN= 18 MaxIt= 64 E= -458.5399951079 DE=-1.93D-04 Acc= 1.00D-08 Lan= 13 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.539995108 ( 1) 0.9116392 ( 10)-0.1155254 ( 3)-0.0961863 ( 14) 0.0831598 ( 95)-0.0634823 ( 1979) 0.0618562 ( 2026) 0.0585568 ( 1892) 0.0578398 ( 5)-0.0558601 ( 2082) 0.0556526 ( 4011) 0.0527932 ( 24100)-0.0525407 ( 15)-0.0506183 ( 310)-0.0462575 ( 4232)-0.0460589 ( 24431)-0.0459734 ( 1884) 0.0433782 ( 103)-0.0430145 ( 1915) 0.0421298 ( 3816)-0.0411696 ( 31)-0.0410097 ( 24627)-0.0387355 ( 2087) 0.0385831 ( 4131) 0.0381129 ( 3804)-0.0378668 ( 24448)-0.0376313 ( 25)-0.0369701 ( 6)-0.0358075 ( 6819) 0.0355126 ( 4012) 0.0352956 ( 1908) 0.0346056 ( 2218) 0.0341747 ( 1998) 0.0341033 ( 2046) 0.0335503 ( 2039)-0.0316183 ( 5674) 0.0315189 ( 24188)-0.0314770 ( 24424)-0.0312203 ( 24189)-0.0305932 ( 3827) 0.0305835 ( 2171) 0.0303504 ( 1930)-0.0295636 ( 24658)-0.0291572 ( 104) 0.0289819 ( 312)-0.0287647 ( 24418)-0.0285300 ( 414)-0.0285277 ( 19510)-0.0283300 ( 105218)-0.0277482 ( 19700)-0.0272750 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.538324925558300 DEMax= 0.00D+00 State 1 2nd order lowering -0.360306190915E-05 norm 8.95D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.008308491239605 Eigenvalues at current iteration: Root 1 : -458.540018445829400 Change is -0.001693520271147 DEMax= 1.69D-03 State 1 2nd order lowering -0.260172978536E-06 norm 2.40D-05 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.001549831437230 Eigenvalues at current iteration: Root 1 : -458.540117184482800 Change is -0.000098738653321 DEMax= 9.87D-05 State 1 2nd order lowering -0.379824169693E-07 norm 9.19D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000533455108644 Eigenvalues at current iteration: Root 1 : -458.540130481264900 Change is -0.000013296782129 DEMax= 1.33D-05 State 1 2nd order lowering -0.783391541114E-08 norm 4.17D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000273961749304 Eigenvalues at current iteration: Root 1 : -458.540133038016300 Change is -0.000002556751440 DEMax= 2.56D-06 State 1 2nd order lowering -0.182912391760E-08 norm 2.02D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000134840576102 Eigenvalues at current iteration: Root 1 : -458.540133623600000 Change is -0.000000585583621 DEMax= 5.86D-07 State 1 2nd order lowering -0.475832719549E-09 norm 1.03D-06 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000067350609221 Eigenvalues at current iteration: Root 1 : -458.540133777285800 Change is -0.000000153685846 DEMax= 1.54D-07 State 1 2nd order lowering -0.150594260249E-09 norm 5.78D-07 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000040322925460 Eigenvalues at current iteration: Root 1 : -458.540133822505400 Change is -0.000000045219622 DEMax= 4.52D-08 State 1 2nd order lowering -0.518419987393E-10 norm 3.39D-07 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000027940602286 Eigenvalues at current iteration: Root 1 : -458.540133837274500 Change is -0.000000014769114 DEMax= 1.48D-08 State 1 2nd order lowering -0.172960133725E-10 norm 1.96D-07 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000019102501944 Eigenvalues at current iteration: Root 1 : -458.540133842538300 Change is -0.000000005263757 DEMax= 5.26D-09 State 1 2nd order lowering -0.624575079389E-11 norm 1.18D-07 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000015339850607 Eigenvalues at current iteration: Root 1 : -458.540133844556700 Change is -0.000000002018396 DEMax= 2.02D-09 State 1 2nd order lowering -0.255237942496E-11 norm 7.53D-08 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000014196967664 Eigenvalues at current iteration: Root 1 : -458.540133845479000 Change is -0.000000000922341 DEMax= 9.22D-10 State 1 2nd order lowering -0.111934907693E-11 norm 4.99D-08 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000010562301018 Eigenvalues at current iteration: Root 1 : -458.540133845872700 Change is -0.000000000393698 DEMax= 3.94D-10 State 1 2nd order lowering -0.496851238681E-12 norm 3.32D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5401338459 Full Convergence on CI vector ITN= 19 MaxIt= 64 E= -458.5401338459 DE=-1.39D-04 Acc= 1.00D-08 Lan= 13 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.540133846 ( 1) 0.9113884 ( 10)-0.1164892 ( 3)-0.0956750 ( 14) 0.0894531 ( 1979) 0.0676574 ( 95)-0.0638136 ( 1892) 0.0611962 ( 5)-0.0590847 ( 2026) 0.0589760 ( 24100)-0.0581952 ( 2082) 0.0562954 ( 15)-0.0560048 ( 4011) 0.0532516 ( 4232)-0.0494176 ( 24431)-0.0493435 ( 310)-0.0463826 ( 1915) 0.0446104 ( 24627)-0.0411771 ( 31)-0.0393233 ( 2087) 0.0392180 ( 24448)-0.0387498 ( 4131) 0.0385685 ( 2171) 0.0382803 ( 3804)-0.0379691 ( 25)-0.0373962 ( 6)-0.0366492 ( 6819) 0.0365644 ( 4012) 0.0365413 ( 2218) 0.0361166 ( 3816)-0.0357066 ( 24189)-0.0343259 ( 1884) 0.0342262 ( 2046) 0.0340115 ( 1998) 0.0334867 ( 103)-0.0334354 ( 24188)-0.0320142 ( 5674) 0.0315777 ( 105218)-0.0304658 ( 19700)-0.0303129 ( 24418)-0.0295629 ( 24658)-0.0295541 ( 1908) 0.0293075 ( 2274) 0.0290823 ( 312)-0.0284849 ( 146)-0.0271780 ( 4520)-0.0271442 ( 3940)-0.0271193 ( 4061) 0.0265075 ( 3807)-0.0265008 ( 24424)-0.0264251 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.539115541495300 DEMax= 0.00D+00 State 1 2nd order lowering -0.221367757024E-05 norm 7.02D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.005844794200665 Eigenvalues at current iteration: Root 1 : -458.540156574565500 Change is -0.001041033070180 DEMax= 1.04D-03 State 1 2nd order lowering -0.152955814499E-06 norm 1.84D-05 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.001219978622609 Eigenvalues at current iteration: Root 1 : -458.540215015510000 Change is -0.000058440944485 DEMax= 5.84D-05 State 1 2nd order lowering -0.216106574382E-07 norm 6.93D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000444446912937 Eigenvalues at current iteration: Root 1 : -458.540222616733300 Change is -0.000007601223331 DEMax= 7.60D-06 State 1 2nd order lowering -0.440094827924E-08 norm 3.13D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000182552461600 Eigenvalues at current iteration: Root 1 : -458.540224055107600 Change is -0.000001438374227 DEMax= 1.44D-06 State 1 2nd order lowering -0.102417467670E-08 norm 1.51D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000089456923856 Eigenvalues at current iteration: Root 1 : -458.540224381968200 Change is -0.000000326860686 DEMax= 3.27D-07 State 1 2nd order lowering -0.265841416724E-09 norm 7.69D-07 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000051377925705 Eigenvalues at current iteration: Root 1 : -458.540224467674400 Change is -0.000000085706120 DEMax= 8.57D-08 State 1 2nd order lowering -0.844861457050E-10 norm 4.33D-07 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000033213569590 Eigenvalues at current iteration: Root 1 : -458.540224493797400 Change is -0.000000026123018 DEMax= 2.61D-08 State 1 2nd order lowering -0.283615100705E-10 norm 2.51D-07 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000023252377061 Eigenvalues at current iteration: Root 1 : -458.540224502349400 Change is -0.000000008552036 DEMax= 8.55D-09 State 1 2nd order lowering -0.999330966626E-11 norm 1.49D-07 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000015689127556 Eigenvalues at current iteration: Root 1 : -458.540224505450100 Change is -0.000000003100695 DEMax= 3.10D-09 State 1 2nd order lowering -0.381853176435E-11 norm 9.21D-08 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000012551646628 Eigenvalues at current iteration: Root 1 : -458.540224506719700 Change is -0.000000001269541 DEMax= 1.27D-09 State 1 2nd order lowering -0.165481003727E-11 norm 6.06D-08 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000011414197681 Eigenvalues at current iteration: Root 1 : -458.540224507324400 Change is -0.000000000604700 DEMax= 6.05D-10 State 1 2nd order lowering -0.741552220747E-12 norm 4.06D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5402245073 Full Convergence on CI vector ITN= 20 MaxIt= 64 E= -458.5402245073 DE=-9.07D-05 Acc= 1.00D-08 Lan= 12 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.540224507 ( 1) 0.9112225 ( 10)-0.1173294 ( 3)-0.0952205 ( 14) 0.0935666 ( 1979) 0.0713803 ( 95)-0.0642141 ( 1892) 0.0632314 ( 24100)-0.0621662 ( 5)-0.0611638 ( 15)-0.0594864 ( 2026) 0.0592451 ( 2082) 0.0567743 ( 4011) 0.0535625 ( 4232)-0.0514079 ( 24431)-0.0513700 ( 310)-0.0464811 ( 1915) 0.0460667 ( 2171) 0.0434176 ( 24627)-0.0426259 ( 2087) 0.0394967 ( 24448)-0.0391105 ( 4131) 0.0389192 ( 3804)-0.0380204 ( 25)-0.0378395 ( 31)-0.0374674 ( 2218) 0.0373982 ( 4012) 0.0373491 ( 6)-0.0371461 ( 6819) 0.0370655 ( 24189)-0.0367019 ( 2046) 0.0343780 ( 1998) 0.0330057 ( 24188)-0.0324122 ( 19700)-0.0322036 ( 105218)-0.0321837 ( 3816)-0.0319229 ( 5674) 0.0316580 ( 2274) 0.0310277 ( 24418)-0.0303346 ( 24658)-0.0298262 ( 19512) 0.0290633 ( 146)-0.0289575 ( 3940)-0.0286012 ( 312)-0.0284522 ( 4520)-0.0273856 ( 1896)-0.0266654 ( 4061) 0.0266062 ( 19894) 0.0265912 ( 1884) 0.0264814 ( 166)-0.0263746 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.539627088871300 DEMax= 0.00D+00 State 1 2nd order lowering -0.130468863631E-05 norm 5.39D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.004765297926482 Eigenvalues at current iteration: Root 1 : -458.540241201488700 Change is -0.000614112617370 DEMax= 6.14D-04 State 1 2nd order lowering -0.879318489902E-07 norm 1.40D-05 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000959882775359 Eigenvalues at current iteration: Root 1 : -458.540275008087900 Change is -0.000033806599220 DEMax= 3.38D-05 State 1 2nd order lowering -0.121893860083E-07 norm 5.21D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000353627505236 Eigenvalues at current iteration: Root 1 : -458.540279309887100 Change is -0.000004301799208 DEMax= 4.30D-06 State 1 2nd order lowering -0.247337555259E-08 norm 2.34D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000141714851207 Eigenvalues at current iteration: Root 1 : -458.540280116593600 Change is -0.000000806706510 DEMax= 8.07D-07 State 1 2nd order lowering -0.576313737317E-09 norm 1.13D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000061830027759 Eigenvalues at current iteration: Root 1 : -458.540280298339500 Change is -0.000000181745861 DEMax= 1.82D-07 State 1 2nd order lowering -0.154496039057E-09 norm 5.86D-07 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000038146723070 Eigenvalues at current iteration: Root 1 : -458.540280346164200 Change is -0.000000047824699 DEMax= 4.78D-08 State 1 2nd order lowering -0.517724598739E-10 norm 3.39D-07 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000025307828208 Eigenvalues at current iteration: Root 1 : -458.540280361636200 Change is -0.000000015472040 DEMax= 1.55D-08 State 1 2nd order lowering -0.175376588974E-10 norm 1.97D-07 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000018436190527 Eigenvalues at current iteration: Root 1 : -458.540280366967600 Change is -0.000000005331401 DEMax= 5.33D-09 State 1 2nd order lowering -0.629809238440E-11 norm 1.18D-07 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000012536148970 Eigenvalues at current iteration: Root 1 : -458.540280368949300 Change is -0.000000001981675 DEMax= 1.98D-09 State 1 2nd order lowering -0.242501900948E-11 norm 7.34D-08 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000010458631889 Eigenvalues at current iteration: Root 1 : -458.540280369777300 Change is -0.000000000828038 DEMax= 8.28D-10 State 1 2nd order lowering -0.106404938252E-11 norm 4.86D-08 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000009139208451 Eigenvalues at current iteration: Root 1 : -458.540280370163000 Change is -0.000000000385683 DEMax= 3.86D-10 State 1 2nd order lowering -0.505292109641E-12 norm 3.35D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5402803702 Full Convergence on CI vector ITN= 21 MaxIt= 64 E= -458.5402803702 DE=-5.59D-05 Acc= 1.00D-08 Lan= 12 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.540280370 ( 1) 0.9111196 ( 10)-0.1179453 ( 14) 0.0961392 ( 3)-0.0948885 ( 1979) 0.0736306 ( 24100)-0.0646972 ( 95)-0.0645204 ( 1892) 0.0644281 ( 5)-0.0624633 ( 15)-0.0616018 ( 2026) 0.0594013 ( 2082) 0.0570818 ( 4011) 0.0537563 ( 24431)-0.0525582 ( 4232)-0.0525447 ( 1915) 0.0468999 ( 2171) 0.0465753 ( 310)-0.0465509 ( 24627)-0.0434765 ( 2087) 0.0396175 ( 24448)-0.0391771 ( 4131) 0.0391482 ( 2218) 0.0382191 ( 25)-0.0381527 ( 24189)-0.0381215 ( 3804)-0.0380425 ( 4012) 0.0378778 ( 6)-0.0374141 ( 6819) 0.0373084 ( 31)-0.0360679 ( 2046) 0.0346045 ( 19700)-0.0333137 ( 105218)-0.0332111 ( 1998) 0.0326733 ( 24188)-0.0326724 ( 19512) 0.0322622 ( 2274) 0.0322342 ( 5674) 0.0317338 ( 24418)-0.0308393 ( 146)-0.0300040 ( 24658)-0.0300002 ( 19894) 0.0297108 ( 3816)-0.0295211 ( 3940)-0.0294791 ( 312)-0.0285104 ( 1916)-0.0283898 ( 1896)-0.0276100 ( 4520)-0.0275603 ( 5679) 0.0269685 ( 4061) 0.0266535 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.539937465508200 DEMax= 0.00D+00 State 1 2nd order lowering -0.751353883365E-06 norm 4.09D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.003936745917126 Eigenvalues at current iteration: Root 1 : -458.540291304973800 Change is -0.000353839465618 DEMax= 3.54D-04 State 1 2nd order lowering -0.498921732447E-07 norm 1.05D-05 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000745165881625 Eigenvalues at current iteration: Root 1 : -458.540310567482600 Change is -0.000019262508829 DEMax= 1.93D-05 State 1 2nd order lowering -0.683438493786E-08 norm 3.90D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000273879401658 Eigenvalues at current iteration: Root 1 : -458.540312984277300 Change is -0.000002416794700 DEMax= 2.42D-06 State 1 2nd order lowering -0.138695217047E-08 norm 1.76D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000109203074236 Eigenvalues at current iteration: Root 1 : -458.540313434169700 Change is -0.000000449892354 DEMax= 4.50D-07 State 1 2nd order lowering -0.329474905526E-09 norm 8.56D-07 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000045194762655 Eigenvalues at current iteration: Root 1 : -458.540313533960500 Change is -0.000000099790839 DEMax= 9.98D-08 State 1 2nd order lowering -0.989619741716E-10 norm 4.69D-07 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000026932695070 Eigenvalues at current iteration: Root 1 : -458.540313560565600 Change is -0.000000026605051 DEMax= 2.66D-08 State 1 2nd order lowering -0.363456895621E-10 norm 2.84D-07 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000018957482743 Eigenvalues at current iteration: Root 1 : -458.540313570601100 Change is -0.000000010035592 DEMax= 1.00D-08 State 1 2nd order lowering -0.114914493650E-10 norm 1.60D-07 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000014876627800 Eigenvalues at current iteration: Root 1 : -458.540313574212300 Change is -0.000000003611149 DEMax= 3.61D-09 State 1 2nd order lowering -0.389827245696E-11 norm 9.31D-08 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000010086142746 Eigenvalues at current iteration: Root 1 : -458.540313575503500 Change is -0.000000001291255 DEMax= 1.29D-09 State 1 2nd order lowering -0.144498773477E-11 norm 5.67D-08 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000008120804830 Eigenvalues at current iteration: Root 1 : -458.540313576014700 Change is -0.000000000511136 DEMax= 5.11D-10 State 1 2nd order lowering -0.622161343497E-12 norm 3.72D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5403135760 Full Convergence on CI vector ITN= 22 MaxIt= 64 E= -458.5403135760 DE=-3.32D-05 Acc= 1.00D-08 Lan= 11 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.540313576 ( 1) 0.9110584 ( 10)-0.1183533 ( 14) 0.0976929 ( 3)-0.0946715 ( 1979) 0.0749476 ( 24100)-0.0662206 ( 1892) 0.0651204 ( 95)-0.0647307 ( 5)-0.0632497 ( 15)-0.0628442 ( 2026) 0.0594895 ( 2082) 0.0572718 ( 4011) 0.0538751 ( 24431)-0.0532475 ( 4232)-0.0531788 ( 2171) 0.0484491 ( 1915) 0.0473712 ( 310)-0.0465990 ( 24627)-0.0439755 ( 2087) 0.0396696 ( 4131) 0.0392904 ( 24448)-0.0391589 ( 24189)-0.0389426 ( 2218) 0.0387264 ( 25)-0.0383531 ( 4012) 0.0382132 ( 3804)-0.0380530 ( 6)-0.0375525 ( 6819) 0.0374313 ( 31)-0.0351378 ( 2046) 0.0347352 ( 19512) 0.0341530 ( 19700)-0.0339518 ( 105218)-0.0338048 ( 2274) 0.0329620 ( 24188)-0.0328309 ( 1998) 0.0324597 ( 5674) 0.0317949 ( 19894) 0.0315536 ( 24418)-0.0311510 ( 146)-0.0305975 ( 24658)-0.0301077 ( 3940)-0.0299895 ( 1916)-0.0296620 ( 312)-0.0285782 ( 1896)-0.0281533 ( 3816)-0.0280725 ( 4520)-0.0276722 ( 5679) 0.0275422 ( 4061) 0.0266725 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.540119527892200 DEMax= 0.00D+00 State 1 2nd order lowering -0.426420482368E-06 norm 3.08D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.003110030700331 Eigenvalues at current iteration: Root 1 : -458.540320347313300 Change is -0.000200819421138 DEMax= 2.01D-04 State 1 2nd order lowering -0.280576164248E-07 norm 7.90D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000574184243400 Eigenvalues at current iteration: Root 1 : -458.540331203269500 Change is -0.000010855956191 DEMax= 1.09D-05 State 1 2nd order lowering -0.381528916798E-08 norm 2.91D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000208877314030 Eigenvalues at current iteration: Root 1 : -458.540332552463200 Change is -0.000001349193667 DEMax= 1.35D-06 State 1 2nd order lowering -0.773106242049E-09 norm 1.31D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000083290086384 Eigenvalues at current iteration: Root 1 : -458.540332803366700 Change is -0.000000250903554 DEMax= 2.51D-07 State 1 2nd order lowering -0.178160980812E-09 norm 6.29D-07 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000036842499759 Eigenvalues at current iteration: Root 1 : -458.540332859895900 Change is -0.000000056529188 DEMax= 5.65D-08 State 1 2nd order lowering -0.471025225424E-10 norm 3.24D-07 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000021372492854 Eigenvalues at current iteration: Root 1 : -458.540332874340800 Change is -0.000000014444879 DEMax= 1.44D-08 State 1 2nd order lowering -0.173871737324E-10 norm 1.97D-07 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000013407454709 Eigenvalues at current iteration: Root 1 : -458.540332879067700 Change is -0.000000004726928 DEMax= 4.73D-09 State 1 2nd order lowering -0.617145135217E-11 norm 1.17D-07 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000010665129296 Eigenvalues at current iteration: Root 1 : -458.540332880909000 Change is -0.000000001841272 DEMax= 1.84D-09 State 1 2nd order lowering -0.211635225144E-11 norm 6.86D-08 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000007291262554 Eigenvalues at current iteration: Root 1 : -458.540332881596800 Change is -0.000000000687862 DEMax= 6.88D-10 State 1 2nd order lowering -0.832715085924E-12 norm 4.30D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5403328816 Full Convergence on CI vector ITN= 23 MaxIt= 64 E= -458.5403328816 DE=-1.93D-05 Acc= 1.00D-08 Lan= 10 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.540332882 ( 1) 0.9110229 ( 10)-0.1186069 ( 14) 0.0986065 ( 3)-0.0945390 ( 1979) 0.0757056 ( 24100)-0.0671108 ( 1892) 0.0655188 ( 95)-0.0648670 ( 5)-0.0637101 ( 15)-0.0635626 ( 2026) 0.0595390 ( 2082) 0.0573863 ( 4011) 0.0539466 ( 24431)-0.0536457 ( 4232)-0.0535275 ( 2171) 0.0495395 ( 1915) 0.0476386 ( 310)-0.0466308 ( 24627)-0.0442687 ( 2087) 0.0396903 ( 24189)-0.0394091 ( 4131) 0.0393761 ( 24448)-0.0391275 ( 2218) 0.0390293 ( 25)-0.0384758 ( 4012) 0.0384186 ( 3804)-0.0380592 ( 6)-0.0376214 ( 6819) 0.0374966 ( 19512) 0.0352522 ( 2046) 0.0348093 ( 31)-0.0345591 ( 19700)-0.0343148 ( 105218)-0.0341404 ( 2274) 0.0333932 ( 24188)-0.0329233 ( 19894) 0.0326248 ( 1998) 0.0323280 ( 5674) 0.0318386 ( 24418)-0.0313382 ( 146)-0.0309282 ( 1916)-0.0303872 ( 3940)-0.0302798 ( 24658)-0.0301722 ( 312)-0.0286319 ( 1896)-0.0284606 ( 5679) 0.0278714 ( 4520)-0.0277373 ( 3816)-0.0272219 ( 4061) 0.0266793 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.540223816671700 DEMax= 0.00D+00 State 1 2nd order lowering -0.240168713371E-06 norm 2.31D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.002397056490282 Eigenvalues at current iteration: Root 1 : -458.540336926395400 Change is -0.000113109723657 DEMax= 1.13D-04 State 1 2nd order lowering -0.157208304015E-07 norm 5.91D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000435358405750 Eigenvalues at current iteration: Root 1 : -458.540343017084000 Change is -0.000006090688657 DEMax= 6.09D-06 State 1 2nd order lowering -0.213148255681E-08 norm 2.18D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000157104131063 Eigenvalues at current iteration: Root 1 : -458.540343768983900 Change is -0.000000751899847 DEMax= 7.52D-07 State 1 2nd order lowering -0.441611841381E-09 norm 9.91D-07 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000061352133771 Eigenvalues at current iteration: Root 1 : -458.540343907015000 Change is -0.000000138031112 DEMax= 1.38D-07 State 1 2nd order lowering -0.118307948886E-09 norm 5.13D-07 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000026221923661 Eigenvalues at current iteration: Root 1 : -458.540343938707900 Change is -0.000000031692934 DEMax= 3.17D-08 State 1 2nd order lowering -0.387401193029E-10 norm 2.93D-07 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000016570770370 Eigenvalues at current iteration: Root 1 : -458.540343948669700 Change is -0.000000009961809 DEMax= 9.96D-09 State 1 2nd order lowering -0.123175511870E-10 norm 1.65D-07 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000011906350086 Eigenvalues at current iteration: Root 1 : -458.540343952413300 Change is -0.000000003743594 DEMax= 3.74D-09 State 1 2nd order lowering -0.384606569322E-11 norm 9.24D-08 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000008920680334 Eigenvalues at current iteration: Root 1 : -458.540343953677200 Change is -0.000000001263913 DEMax= 1.26D-09 State 1 2nd order lowering -0.134937082341E-11 norm 5.48D-08 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000005849764919 Eigenvalues at current iteration: Root 1 : -458.540343954122900 Change is -0.000000000445709 DEMax= 4.46D-10 State 1 2nd order lowering -0.529988673289E-12 norm 3.43D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5403439541 Full Convergence on CI vector ITN= 24 MaxIt= 64 E= -458.5403439541 DE=-1.11D-05 Acc= 1.00D-08 Lan= 10 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.540343954 ( 1) 0.9110027 ( 10)-0.1187608 ( 14) 0.0991374 ( 3)-0.0944602 ( 1979) 0.0761405 ( 24100)-0.0676225 ( 1892) 0.0657490 ( 95)-0.0649581 ( 5)-0.0639770 ( 15)-0.0639736 ( 2026) 0.0595670 ( 2082) 0.0574560 ( 4011) 0.0539894 ( 24431)-0.0538754 ( 4232)-0.0537168 ( 2171) 0.0501663 ( 1915) 0.0477911 ( 310)-0.0466516 ( 24627)-0.0444413 ( 2087) 0.0396997 ( 24189)-0.0396715 ( 4131) 0.0394281 ( 2218) 0.0392062 ( 24448)-0.0391027 ( 25)-0.0385544 ( 4012) 0.0385411 ( 3804)-0.0380638 ( 6)-0.0376547 ( 6819) 0.0375329 ( 19512) 0.0358867 ( 2046) 0.0348546 ( 19700)-0.0345207 ( 105218)-0.0343269 ( 31)-0.0342024 ( 2274) 0.0336452 ( 19894) 0.0332434 ( 24188)-0.0329758 ( 1998) 0.0322484 ( 5674) 0.0318681 ( 24418)-0.0314493 ( 146)-0.0311141 ( 1916)-0.0308016 ( 3940)-0.0304438 ( 24658)-0.0302099 ( 312)-0.0286693 ( 1896)-0.0286338 ( 5679) 0.0280626 ( 4520)-0.0277730 ( 3816)-0.0267303 ( 4061) 0.0266838 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.540283240244700 DEMax= 0.00D+00 State 1 2nd order lowering -0.133944452332E-06 norm 1.73D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.001816783264285 Eigenvalues at current iteration: Root 1 : -458.540346329931000 Change is -0.000063089686364 DEMax= 6.31D-05 State 1 2nd order lowering -0.874262370273E-08 norm 4.41D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000325705115800 Eigenvalues at current iteration: Root 1 : -458.540349721162400 Change is -0.000003391231360 DEMax= 3.39D-06 State 1 2nd order lowering -0.118068836826E-08 norm 1.62D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000117842824097 Eigenvalues at current iteration: Root 1 : -458.540350138968000 Change is -0.000000417805609 DEMax= 4.18D-07 State 1 2nd order lowering -0.241437488575E-09 norm 7.33D-07 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000046279531701 Eigenvalues at current iteration: Root 1 : -458.540350215690100 Change is -0.000000076722074 DEMax= 7.67D-08 State 1 2nd order lowering -0.615476739179E-10 norm 3.70D-07 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000020634599488 Eigenvalues at current iteration: Root 1 : -458.540350233072200 Change is -0.000000017382149 DEMax= 1.74D-08 State 1 2nd order lowering -0.189462496937E-10 norm 2.05D-07 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000012476824278 Eigenvalues at current iteration: Root 1 : -458.540350238217000 Change is -0.000000005144784 DEMax= 5.14D-09 State 1 2nd order lowering -0.621702117191E-11 norm 1.18D-07 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000008439526626 Eigenvalues at current iteration: Root 1 : -458.540350240072800 Change is -0.000000001855767 DEMax= 1.86D-09 State 1 2nd order lowering -0.203767820241E-11 norm 6.73D-08 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000006167752872 Eigenvalues at current iteration: Root 1 : -458.540350240704500 Change is -0.000000000631701 DEMax= 6.32D-10 State 1 2nd order lowering -0.770543434302E-12 norm 4.14D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5403502407 Full Convergence on CI vector ITN= 25 MaxIt= 64 E= -458.5403502407 DE=-6.29D-06 Acc= 1.00D-08 Lan= 9 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.540350241 ( 1) 0.9109913 ( 10)-0.1188522 ( 14) 0.0994429 ( 3)-0.0944145 ( 1979) 0.0763899 ( 24100)-0.0679146 ( 1892) 0.0658831 ( 95)-0.0650204 ( 15)-0.0642067 ( 5)-0.0641312 ( 2026) 0.0595829 ( 2082) 0.0574986 ( 4011) 0.0540151 ( 24431)-0.0540082 ( 4232)-0.0538184 ( 2171) 0.0505246 ( 1915) 0.0478788 ( 310)-0.0466651 ( 24627)-0.0445432 ( 24189)-0.0398178 ( 2087) 0.0397037 ( 4131) 0.0394598 ( 2218) 0.0393080 ( 24448)-0.0390866 ( 4012) 0.0386132 ( 25)-0.0386065 ( 3804)-0.0380676 ( 6)-0.0376706 ( 6819) 0.0375536 ( 19512) 0.0362522 ( 2046) 0.0348836 ( 19700)-0.0346372 ( 105218)-0.0344293 ( 31)-0.0339829 ( 2274) 0.0337920 ( 19894) 0.0336000 ( 24188)-0.0330049 ( 1998) 0.0322008 ( 5674) 0.0318872 ( 24418)-0.0315151 ( 146)-0.0312195 ( 1916)-0.0310386 ( 3940)-0.0305350 ( 24658)-0.0302316 ( 1896)-0.0287307 ( 312)-0.0286936 ( 5679) 0.0281753 ( 4520)-0.0277916 ( 4061) 0.0266879 ( 3816)-0.0264484 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.540316501737900 DEMax= 0.00D+00 State 1 2nd order lowering -0.745919801311E-07 norm 1.29D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.001368903070826 Eigenvalues at current iteration: Root 1 : -458.540351630484300 Change is -0.000035128746447 DEMax= 3.51D-05 State 1 2nd order lowering -0.486399294809E-08 norm 3.29D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000244598240313 Eigenvalues at current iteration: Root 1 : -458.540353515880900 Change is -0.000001885396557 DEMax= 1.89D-06 State 1 2nd order lowering -0.663090230453E-09 norm 1.21D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000087064609924 Eigenvalues at current iteration: Root 1 : -458.540353746507200 Change is -0.000000230626256 DEMax= 2.31D-07 State 1 2nd order lowering -0.148162998375E-09 norm 5.74D-07 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000033051751636 Eigenvalues at current iteration: Root 1 : -458.540353788956800 Change is -0.000000042449642 DEMax= 4.24D-08 State 1 2nd order lowering -0.477331200799E-10 norm 3.26D-07 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000015133652774 Eigenvalues at current iteration: Root 1 : -458.540353800164700 Change is -0.000000011207874 DEMax= 1.12D-08 State 1 2nd order lowering -0.138259322852E-10 norm 1.75D-07 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000011245413348 Eigenvalues at current iteration: Root 1 : -458.540353804147500 Change is -0.000000003982848 DEMax= 3.98D-09 State 1 2nd order lowering -0.373371868644E-11 norm 9.11D-08 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000007256271173 Eigenvalues at current iteration: Root 1 : -458.540353805416400 Change is -0.000000001268916 DEMax= 1.27D-09 State 1 2nd order lowering -0.123239762467E-11 norm 5.23D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5403538054 Full Convergence on CI vector ITN= 26 MaxIt= 64 E= -458.5403538054 DE=-3.56D-06 Acc= 1.00D-08 Lan= 8 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.540353805 ( 1) 0.9109851 ( 10)-0.1189060 ( 14) 0.0996183 ( 3)-0.0943887 ( 1979) 0.0765343 ( 24100)-0.0680825 ( 1892) 0.0659623 ( 95)-0.0650630 ( 15)-0.0643400 ( 5)-0.0642190 ( 2026) 0.0595925 ( 2082) 0.0575248 ( 24431)-0.0540858 ( 4011) 0.0540309 ( 4232)-0.0538728 ( 2171) 0.0507300 ( 1915) 0.0479300 ( 310)-0.0466736 ( 24627)-0.0446045 ( 24189)-0.0398998 ( 2087) 0.0397049 ( 4131) 0.0394791 ( 2218) 0.0393658 ( 24448)-0.0390769 ( 4012) 0.0386552 ( 25)-0.0386415 ( 3804)-0.0380708 ( 6)-0.0376769 ( 6819) 0.0375657 ( 19512) 0.0364645 ( 2046) 0.0349021 ( 19700)-0.0347031 ( 105218)-0.0344851 ( 2274) 0.0338776 ( 31)-0.0338476 ( 19894) 0.0338076 ( 24188)-0.0330211 ( 1998) 0.0321725 ( 5674) 0.0318993 ( 24418)-0.0315543 ( 146)-0.0312797 ( 1916)-0.0311755 ( 3940)-0.0305836 ( 24658)-0.0302439 ( 1896)-0.0287854 ( 312)-0.0287094 ( 5679) 0.0282433 ( 4520)-0.0278004 ( 4061) 0.0266912 ( 166)-0.0264215 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.540335121393600 DEMax= 0.00D+00 State 1 2nd order lowering -0.413959236760E-07 norm 9.59D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.001026136598973 Eigenvalues at current iteration: Root 1 : -458.540354616081200 Change is -0.000019494687649 DEMax= 1.95D-05 State 1 2nd order lowering -0.269955086221E-08 norm 2.45D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000182869711982 Eigenvalues at current iteration: Root 1 : -458.540355662141600 Change is -0.000001046060390 DEMax= 1.05D-06 State 1 2nd order lowering -0.370561551355E-09 norm 9.08D-07 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000064400939189 Eigenvalues at current iteration: Root 1 : -458.540355789418500 Change is -0.000000127276905 DEMax= 1.27D-07 State 1 2nd order lowering -0.889645574295E-10 norm 4.45D-07 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000024981123380 Eigenvalues at current iteration: Root 1 : -458.540355814132300 Change is -0.000000024713756 DEMax= 2.47D-08 State 1 2nd order lowering -0.259385631936E-10 norm 2.40D-07 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000012472064044 Eigenvalues at current iteration: Root 1 : -458.540355820902000 Change is -0.000000006769710 DEMax= 6.77D-09 State 1 2nd order lowering -0.758740633665E-11 norm 1.30D-07 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000008024155936 Eigenvalues at current iteration: Root 1 : -458.540355823010500 Change is -0.000000002108493 DEMax= 2.11D-09 State 1 2nd order lowering -0.237781133615E-11 norm 7.27D-08 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000005391213951 Eigenvalues at current iteration: Root 1 : -458.540355823737200 Change is -0.000000000726743 DEMax= 7.27D-10 State 1 2nd order lowering -0.859382510621E-12 norm 4.37D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5403558237 Full Convergence on CI vector ITN= 27 MaxIt= 64 E= -458.5403558237 DE=-2.02D-06 Acc= 1.00D-08 Lan= 8 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.540355824 ( 1) 0.9109816 ( 10)-0.1189387 ( 14) 0.0997197 ( 3)-0.0943736 ( 1979) 0.0766190 ( 24100)-0.0681797 ( 1892) 0.0660100 ( 95)-0.0650930 ( 15)-0.0644162 ( 5)-0.0642695 ( 2026) 0.0595986 ( 2082) 0.0575412 ( 24431)-0.0541319 ( 4011) 0.0540408 ( 4232)-0.0539018 ( 2171) 0.0508484 ( 1915) 0.0479601 ( 310)-0.0466790 ( 24627)-0.0446420 ( 24189)-0.0399459 ( 2087) 0.0397052 ( 4131) 0.0394912 ( 2218) 0.0393985 ( 24448)-0.0390715 ( 4012) 0.0386799 ( 25)-0.0386657 ( 3804)-0.0380733 ( 6)-0.0376788 ( 6819) 0.0375729 ( 19512) 0.0365886 ( 2046) 0.0349144 ( 19700)-0.0347408 ( 105218)-0.0345153 ( 19894) 0.0339294 ( 2274) 0.0339281 ( 31)-0.0337624 ( 24188)-0.0330300 ( 1998) 0.0321560 ( 5674) 0.0319069 ( 24418)-0.0315782 ( 146)-0.0313144 ( 1916)-0.0312555 ( 3940)-0.0306080 ( 24658)-0.0302507 ( 1896)-0.0288162 ( 312)-0.0287198 ( 5679) 0.0282854 ( 4520)-0.0278043 ( 4061) 0.0266941 ( 166)-0.0264273 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.540345515447500 DEMax= 0.00D+00 State 1 2nd order lowering -0.228830247218E-07 norm 7.13D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000763956905312 Eigenvalues at current iteration: Root 1 : -458.540356294918000 Change is -0.000010779470472 DEMax= 1.08D-05 State 1 2nd order lowering -0.149177327892E-08 norm 1.82D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000134910708967 Eigenvalues at current iteration: Root 1 : -458.540356873115700 Change is -0.000000578197785 DEMax= 5.78D-07 State 1 2nd order lowering -0.207385301313E-09 norm 6.79D-07 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000046520816661 Eigenvalues at current iteration: Root 1 : -458.540356942287100 Change is -0.000000069171392 DEMax= 6.92D-08 State 1 2nd order lowering -0.588803863889E-10 norm 3.62D-07 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000017729250136 Eigenvalues at current iteration: Root 1 : -458.540356956271000 Change is -0.000000013983822 DEMax= 1.40D-08 State 1 2nd order lowering -0.178576963465E-10 norm 1.99D-07 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000010602149878 Eigenvalues at current iteration: Root 1 : -458.540356960957500 Change is -0.000000004686569 DEMax= 4.69D-09 State 1 2nd order lowering -0.449135613489E-11 norm 9.99D-08 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000006637202400 Eigenvalues at current iteration: Root 1 : -458.540356962293700 Change is -0.000000001336161 DEMax= 1.34D-09 State 1 2nd order lowering -0.138711258087E-11 norm 5.55D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5403569623 Full Convergence on CI vector ITN= 28 MaxIt= 64 E= -458.5403569623 DE=-1.14D-06 Acc= 1.00D-08 Lan= 7 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.540356962 ( 1) 0.9109798 ( 10)-0.1189581 ( 14) 0.0997782 ( 3)-0.0943651 ( 1979) 0.0766694 ( 24100)-0.0682369 ( 1892) 0.0660393 ( 95)-0.0651146 ( 15)-0.0644597 ( 5)-0.0642988 ( 2026) 0.0596026 ( 2082) 0.0575519 ( 24431)-0.0541598 ( 4011) 0.0540473 ( 4232)-0.0539171 ( 2171) 0.0509171 ( 1915) 0.0479780 ( 310)-0.0466824 ( 24627)-0.0446654 ( 24189)-0.0399721 ( 2087) 0.0397046 ( 4131) 0.0394989 ( 2218) 0.0394172 ( 24448)-0.0390683 ( 4012) 0.0386950 ( 25)-0.0386829 ( 3804)-0.0380752 ( 6)-0.0376787 ( 6819) 0.0375771 ( 19512) 0.0366618 ( 2046) 0.0349225 ( 19700)-0.0347623 ( 105218)-0.0345314 ( 19894) 0.0340017 ( 2274) 0.0339585 ( 31)-0.0337082 ( 24188)-0.0330349 ( 1998) 0.0321463 ( 5674) 0.0319121 ( 24418)-0.0315930 ( 146)-0.0313348 ( 1916)-0.0313026 ( 3940)-0.0306192 ( 24658)-0.0302545 ( 1896)-0.0288334 ( 312)-0.0287266 ( 5679) 0.0283125 ( 4520)-0.0278060 ( 4061) 0.0266965 ( 166)-0.0264318 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.540351312461100 DEMax= 0.00D+00 State 1 2nd order lowering -0.125902728768E-07 norm 5.29D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000570111661407 Eigenvalues at current iteration: Root 1 : -458.540357241826100 Change is -0.000005929364988 DEMax= 5.93D-06 State 1 2nd order lowering -0.824563055034E-09 norm 1.35D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000100602514047 Eigenvalues at current iteration: Root 1 : -458.540357559891800 Change is -0.000000318065759 DEMax= 3.18D-07 State 1 2nd order lowering -0.118058044049E-09 norm 5.12D-07 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000034608057456 Eigenvalues at current iteration: Root 1 : -458.540357598803700 Change is -0.000000038911878 DEMax= 3.89D-08 State 1 2nd order lowering -0.356646042388E-10 norm 2.81D-07 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000013262204063 Eigenvalues at current iteration: Root 1 : -458.540357606854900 Change is -0.000000008051188 DEMax= 8.05D-09 State 1 2nd order lowering -0.104600759839E-10 norm 1.52D-07 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000008697636407 Eigenvalues at current iteration: Root 1 : -458.540357609799100 Change is -0.000000002944148 DEMax= 2.94D-09 State 1 2nd order lowering -0.242013798623E-11 norm 7.33D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5403576098 Full Convergence on CI vector ITN= 29 MaxIt= 64 E= -458.5403576098 DE=-6.48D-07 Acc= 1.00D-08 Lan= 6 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.540357610 ( 1) 0.9109788 ( 10)-0.1189699 ( 14) 0.0998124 ( 3)-0.0943604 ( 1979) 0.0766999 ( 24100)-0.0682712 ( 1892) 0.0660577 ( 95)-0.0651302 ( 15)-0.0644851 ( 5)-0.0643154 ( 2026) 0.0596054 ( 2082) 0.0575589 ( 24431)-0.0541773 ( 4011) 0.0540519 ( 4232)-0.0539253 ( 2171) 0.0509575 ( 1915) 0.0479888 ( 310)-0.0466846 ( 24627)-0.0446806 ( 24189)-0.0399872 ( 2087) 0.0397036 ( 4131) 0.0395040 ( 2218) 0.0394277 ( 24448)-0.0390667 ( 4012) 0.0387042 ( 25)-0.0386950 ( 3804)-0.0380767 ( 6)-0.0376775 ( 6819) 0.0375796 ( 19512) 0.0367059 ( 2046) 0.0349278 ( 19700)-0.0347747 ( 105218)-0.0345400 ( 19894) 0.0340456 ( 2274) 0.0339770 ( 31)-0.0336732 ( 24188)-0.0330376 ( 1998) 0.0321406 ( 5674) 0.0319155 ( 24418)-0.0316025 ( 146)-0.0313468 ( 1916)-0.0313308 ( 3940)-0.0306229 ( 24658)-0.0302566 ( 1896)-0.0288431 ( 312)-0.0287311 ( 5679) 0.0283303 ( 4520)-0.0278064 ( 4061) 0.0266981 ( 166)-0.0264351 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.540354508956500 DEMax= 0.00D+00 State 1 2nd order lowering -0.693808968161E-08 norm 3.93D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000423324472741 Eigenvalues at current iteration: Root 1 : -458.540357775288200 Change is -0.000003266331646 DEMax= 3.27D-06 State 1 2nd order lowering -0.458574046679E-09 norm 1.01D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000074324617240 Eigenvalues at current iteration: Root 1 : -458.540357948713100 Change is -0.000000173424951 DEMax= 1.73D-07 State 1 2nd order lowering -0.820314206820E-10 norm 4.27D-07 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000023629582080 Eigenvalues at current iteration: Root 1 : -458.540357970897100 Change is -0.000000022183997 DEMax= 2.22D-08 State 1 2nd order lowering -0.287532360728E-10 norm 2.53D-07 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000012671945484 Eigenvalues at current iteration: Root 1 : -458.540357977454600 Change is -0.000000006557514 DEMax= 6.56D-09 State 1 2nd order lowering -0.693957404735E-11 norm 1.24D-07 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000007309768007 Eigenvalues at current iteration: Root 1 : -458.540357979527200 Change is -0.000000002072625 DEMax= 2.07D-09 State 1 2nd order lowering -0.164765851826E-11 norm 6.05D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5403579795 Full Convergence on CI vector ITN= 30 MaxIt= 64 E= -458.5403579795 DE=-3.70D-07 Acc= 1.00D-08 Lan= 6 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.540357980 ( 1) 0.9109783 ( 10)-0.1189777 ( 14) 0.0998328 ( 3)-0.0943576 ( 1979) 0.0767190 ( 24100)-0.0682923 ( 1892) 0.0660696 ( 95)-0.0651417 ( 15)-0.0645001 ( 5)-0.0643251 ( 2026) 0.0596076 ( 2082) 0.0575637 ( 24431)-0.0541885 ( 4011) 0.0540553 ( 4232)-0.0539298 ( 2171) 0.0509818 ( 1915) 0.0479954 ( 310)-0.0466860 ( 24627)-0.0446908 ( 24189)-0.0399962 ( 2087) 0.0397025 ( 4131) 0.0395073 ( 2218) 0.0394337 ( 24448)-0.0390659 ( 4012) 0.0387101 ( 25)-0.0387038 ( 3804)-0.0380779 ( 6)-0.0376761 ( 6819) 0.0375811 ( 19512) 0.0367327 ( 2046) 0.0349311 ( 19700)-0.0347820 ( 105218)-0.0345446 ( 19894) 0.0340728 ( 2274) 0.0339887 ( 31)-0.0336495 ( 24188)-0.0330391 ( 1998) 0.0321375 ( 5674) 0.0319178 ( 24418)-0.0316087 ( 146)-0.0313538 ( 1916)-0.0313480 ( 3940)-0.0306227 ( 24658)-0.0302576 ( 1896)-0.0288485 ( 312)-0.0287342 ( 5679) 0.0283423 ( 4520)-0.0278064 ( 4061) 0.0266991 ( 166)-0.0264379 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.540356256630000 DEMax= 0.00D+00 State 1 2nd order lowering -0.386463888861E-08 norm 2.93D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000313867850648 Eigenvalues at current iteration: Root 1 : -458.540358077535900 Change is -0.000001820905879 DEMax= 1.82D-06 State 1 2nd order lowering -0.253981345490E-09 norm 7.51D-07 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000054944586674 Eigenvalues at current iteration: Root 1 : -458.540358174207000 Change is -0.000000096671045 DEMax= 9.67D-08 State 1 2nd order lowering -0.446094409820E-10 norm 3.15D-07 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000018298107877 Eigenvalues at current iteration: Root 1 : -458.540358186886500 Change is -0.000000012679550 DEMax= 1.27D-08 State 1 2nd order lowering -0.138413924598E-10 norm 1.75D-07 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000009007498034 Eigenvalues at current iteration: Root 1 : -458.540358190242300 Change is -0.000000003355808 DEMax= 3.36D-09 State 1 2nd order lowering -0.394297150322E-11 norm 9.36D-08 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000005187910074 Eigenvalues at current iteration: Root 1 : -458.540358191289800 Change is -0.000000001047454 DEMax= 1.05D-09 State 1 2nd order lowering -0.101066580967E-11 norm 4.74D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5403581913 Full Convergence on CI vector ITN= 31 MaxIt= 64 E= -458.5403581913 DE=-2.12D-07 Acc= 1.00D-08 Lan= 6 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.540358191 ( 1) 0.9109780 ( 10)-0.1189830 ( 14) 0.0998451 ( 3)-0.0943558 ( 1979) 0.0767315 ( 24100)-0.0683059 ( 1892) 0.0660776 ( 95)-0.0651506 ( 15)-0.0645089 ( 5)-0.0643311 ( 2026) 0.0596093 ( 2082) 0.0575670 ( 24431)-0.0541962 ( 4011) 0.0540579 ( 4232)-0.0539323 ( 2171) 0.0509969 ( 1915) 0.0479995 ( 310)-0.0466870 ( 24627)-0.0446979 ( 24189)-0.0400019 ( 2087) 0.0397014 ( 4131) 0.0395096 ( 2218) 0.0394373 ( 24448)-0.0390654 ( 4012) 0.0387141 ( 25)-0.0387106 ( 3804)-0.0380788 ( 6)-0.0376748 ( 6819) 0.0375819 ( 19512) 0.0367495 ( 2046) 0.0349331 ( 19700)-0.0347864 ( 105218)-0.0345469 ( 19894) 0.0340900 ( 2274) 0.0339965 ( 31)-0.0336330 ( 24188)-0.0330400 ( 1998) 0.0321360 ( 5674) 0.0319196 ( 24418)-0.0316132 ( 1916)-0.0313585 ( 146)-0.0313581 ( 3940)-0.0306206 ( 24658)-0.0302582 ( 1896)-0.0288514 ( 312)-0.0287364 ( 5679) 0.0283511 ( 4520)-0.0278063 ( 4061) 0.0266998 ( 166)-0.0264400 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.540357245214300 DEMax= 0.00D+00 State 1 2nd order lowering -0.213162012649E-08 norm 2.18D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000232571904351 Eigenvalues at current iteration: Root 1 : -458.540358250033500 Change is -0.000001004819239 DEMax= 1.00D-06 State 1 2nd order lowering -0.140598724667E-09 norm 5.59D-07 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000040076608835 Eigenvalues at current iteration: Root 1 : -458.540358303114100 Change is -0.000000053080555 DEMax= 5.31D-08 State 1 2nd order lowering -0.274909324053E-10 norm 2.47D-07 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000012609891145 Eigenvalues at current iteration: Root 1 : -458.540358310054300 Change is -0.000000006940184 DEMax= 6.94D-09 State 1 2nd order lowering -0.925079809104E-11 norm 1.43D-07 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000007507299584 Eigenvalues at current iteration: Root 1 : -458.540358312287900 Change is -0.000000002233662 DEMax= 2.23D-09 State 1 2nd order lowering -0.227600501727E-11 norm 7.11D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5403583123 Full Convergence on CI vector ITN= 32 MaxIt= 64 E= -458.5403583123 DE=-1.21D-07 Acc= 1.00D-08 Lan= 5 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.540358312 ( 1) 0.9109780 ( 10)-0.1189863 ( 14) 0.0998526 ( 3)-0.0943549 ( 1979) 0.0767396 ( 24100)-0.0683149 ( 1892) 0.0660830 ( 95)-0.0651572 ( 15)-0.0645142 ( 5)-0.0643346 ( 2026) 0.0596107 ( 2082) 0.0575695 ( 24431)-0.0542015 ( 4011) 0.0540598 ( 4232)-0.0539337 ( 2171) 0.0510063 ( 1915) 0.0480020 ( 310)-0.0466876 ( 24627)-0.0447030 ( 24189)-0.0400056 ( 2087) 0.0397003 ( 4131) 0.0395112 ( 2218) 0.0394395 ( 24448)-0.0390651 ( 4012) 0.0387170 ( 25)-0.0387156 ( 3804)-0.0380794 ( 6)-0.0376736 ( 6819) 0.0375822 ( 19512) 0.0367603 ( 2046) 0.0349344 ( 19700)-0.0347889 ( 105218)-0.0345481 ( 19894) 0.0341013 ( 2274) 0.0340017 ( 31)-0.0336218 ( 24188)-0.0330406 ( 1998) 0.0321351 ( 5674) 0.0319209 ( 24418)-0.0316163 ( 1916)-0.0313651 ( 146)-0.0313608 ( 3940)-0.0306176 ( 24658)-0.0302585 ( 1896)-0.0288530 ( 312)-0.0287380 ( 5679) 0.0283574 ( 4520)-0.0278061 ( 4061) 0.0267002 ( 166)-0.0264416 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.540357797312900 DEMax= 0.00D+00 State 1 2nd order lowering -0.117047596395E-08 norm 1.61D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000173554705004 Eigenvalues at current iteration: Root 1 : -458.540358347526000 Change is -0.000000550213088 DEMax= 5.50D-07 State 1 2nd order lowering -0.800136242048E-10 norm 4.22D-07 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000030183572259 Eigenvalues at current iteration: Root 1 : -458.540358376502900 Change is -0.000000028976956 DEMax= 2.90D-08 State 1 2nd order lowering -0.257229249914E-10 norm 2.39D-07 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000008986230845 Eigenvalues at current iteration: Root 1 : -458.540358381205700 Change is -0.000000004702827 DEMax= 4.70D-09 State 1 2nd order lowering -0.539067534865E-11 norm 1.09D-07 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000008274406175 Eigenvalues at current iteration: Root 1 : -458.540358383095100 Change is -0.000000001889305 DEMax= 1.89D-09 State 1 2nd order lowering -0.909037733236E-12 norm 4.49D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5403583831 Full Convergence on CI vector ITN= 33 MaxIt= 64 E= -458.5403583831 DE=-7.08D-08 Acc= 1.00D-08 Lan= 5 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.540358383 ( 1) 0.9109779 ( 10)-0.1189887 ( 14) 0.0998573 ( 3)-0.0943543 ( 1979) 0.0767452 ( 24100)-0.0683209 ( 1892) 0.0660869 ( 95)-0.0651622 ( 15)-0.0645177 ( 5)-0.0643365 ( 2026) 0.0596118 ( 2082) 0.0575712 ( 24431)-0.0542052 ( 4011) 0.0540615 ( 4232)-0.0539345 ( 2171) 0.0510123 ( 1915) 0.0480037 ( 310)-0.0466880 ( 24627)-0.0447067 ( 24189)-0.0400079 ( 2087) 0.0396993 ( 4131) 0.0395124 ( 2218) 0.0394407 ( 24448)-0.0390651 ( 25)-0.0387192 ( 4012) 0.0387189 ( 3804)-0.0380799 ( 6)-0.0376725 ( 6819) 0.0375825 ( 19512) 0.0367672 ( 2046) 0.0349352 ( 19700)-0.0347906 ( 105218)-0.0345487 ( 19894) 0.0341088 ( 2274) 0.0340053 ( 31)-0.0336137 ( 24188)-0.0330408 ( 1998) 0.0321347 ( 5674) 0.0319218 ( 24418)-0.0316186 ( 1916)-0.0313695 ( 146)-0.0313624 ( 3940)-0.0306147 ( 24658)-0.0302586 ( 1896)-0.0288538 ( 312)-0.0287391 ( 5679) 0.0283619 ( 4520)-0.0278059 ( 4061) 0.0267004 ( 166)-0.0264431 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.540358095621400 DEMax= 0.00D+00 State 1 2nd order lowering -0.655664412662E-09 norm 1.21D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000127895858442 Eigenvalues at current iteration: Root 1 : -458.540358404951900 Change is -0.000000309330460 DEMax= 3.09D-07 State 1 2nd order lowering -0.426279867176E-10 norm 3.08D-07 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000023443944122 Eigenvalues at current iteration: Root 1 : -458.540358421991100 Change is -0.000000017039213 DEMax= 1.70D-08 State 1 2nd order lowering -0.710103289110E-11 norm 1.26D-07 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000007264442230 Eigenvalues at current iteration: Root 1 : -458.540358424024000 Change is -0.000000002032891 DEMax= 2.03D-09 State 1 2nd order lowering -0.245302733422E-11 norm 7.38D-08 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000003787528296 Eigenvalues at current iteration: Root 1 : -458.540358424633300 Change is -0.000000000609361 DEMax= 6.09D-10 State 1 2nd order lowering -0.682485291279E-12 norm 3.89D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5403584246 Full Convergence on CI vector ITN= 34 MaxIt= 64 E= -458.5403584246 DE=-4.15D-08 Acc= 1.00D-08 Lan= 5 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.540358425 ( 1) 0.9109779 ( 10)-0.1189906 ( 14) 0.0998604 ( 3)-0.0943539 ( 1979) 0.0767492 ( 24100)-0.0683254 ( 1892) 0.0660897 ( 95)-0.0651664 ( 15)-0.0645197 ( 5)-0.0643379 ( 2026) 0.0596128 ( 2082) 0.0575725 ( 24431)-0.0542080 ( 4011) 0.0540628 ( 4232)-0.0539351 ( 2171) 0.0510164 ( 1915) 0.0480048 ( 310)-0.0466883 ( 24627)-0.0447095 ( 24189)-0.0400097 ( 2087) 0.0396983 ( 4131) 0.0395132 ( 2218) 0.0394416 ( 24448)-0.0390651 ( 25)-0.0387223 ( 4012) 0.0387206 ( 3804)-0.0380803 ( 6)-0.0376717 ( 6819) 0.0375825 ( 19512) 0.0367719 ( 2046) 0.0349355 ( 19700)-0.0347916 ( 105218)-0.0345489 ( 19894) 0.0341139 ( 2274) 0.0340080 ( 31)-0.0336075 ( 24188)-0.0330411 ( 1998) 0.0321347 ( 5674) 0.0319226 ( 24418)-0.0316203 ( 1916)-0.0313722 ( 146)-0.0313633 ( 3940)-0.0306116 ( 24658)-0.0302586 ( 1896)-0.0288541 ( 312)-0.0287401 ( 5679) 0.0283656 ( 4520)-0.0278059 ( 4061) 0.0267005 ( 166)-0.0264441 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.540358269419000 DEMax= 0.00D+00 State 1 2nd order lowering -0.356666317110E-09 norm 8.91D-07 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000094466568594 Eigenvalues at current iteration: Root 1 : -458.540358437384600 Change is -0.000000167965595 DEMax= 1.68D-07 State 1 2nd order lowering -0.249906245399E-10 norm 2.36D-07 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000015049410946 Eigenvalues at current iteration: Root 1 : -458.540358445897600 Change is -0.000000008513041 DEMax= 8.51D-09 State 1 2nd order lowering -0.979356870260E-11 norm 1.47D-07 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000005578986314 Eigenvalues at current iteration: Root 1 : -458.540358447689200 Change is -0.000000001791648 DEMax= 1.79D-09 State 1 2nd order lowering -0.161088962539E-11 norm 5.98D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5403584477 Full Convergence on CI vector ITN= 35 MaxIt= 64 E= -458.5403584477 DE=-2.31D-08 Acc= 1.00D-08 Lan= 4 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.540358448 ( 1) 0.9109780 ( 10)-0.1189917 ( 14) 0.0998622 ( 3)-0.0943537 ( 1979) 0.0767520 ( 24100)-0.0683286 ( 1892) 0.0660917 ( 95)-0.0651693 ( 15)-0.0645210 ( 5)-0.0643387 ( 2026) 0.0596136 ( 2082) 0.0575735 ( 24431)-0.0542101 ( 4011) 0.0540638 ( 4232)-0.0539354 ( 2171) 0.0510191 ( 1915) 0.0480055 ( 310)-0.0466885 ( 24627)-0.0447117 ( 24189)-0.0400109 ( 2087) 0.0396975 ( 4131) 0.0395139 ( 2218) 0.0394421 ( 24448)-0.0390651 ( 25)-0.0387244 ( 4012) 0.0387218 ( 3804)-0.0380806 ( 6)-0.0376709 ( 6819) 0.0375824 ( 19512) 0.0367751 ( 2046) 0.0349357 ( 19700)-0.0347921 ( 105218)-0.0345490 ( 19894) 0.0341176 ( 2274) 0.0340100 ( 31)-0.0336035 ( 24188)-0.0330413 ( 1998) 0.0321347 ( 5674) 0.0319232 ( 24418)-0.0316217 ( 1916)-0.0313740 ( 146)-0.0313639 ( 3940)-0.0306088 ( 24658)-0.0302587 ( 1896)-0.0288542 ( 312)-0.0287407 ( 5679) 0.0283683 ( 4520)-0.0278058 ( 4061) 0.0267004 ( 166)-0.0264449 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.540358357340700 DEMax= 0.00D+00 State 1 2nd order lowering -0.208433486467E-09 norm 6.81D-07 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000072627035347 Eigenvalues at current iteration: Root 1 : -458.540358454146000 Change is -0.000000096805252 DEMax= 9.68D-08 State 1 2nd order lowering -0.193540597962E-10 norm 2.07D-07 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000012928558496 Eigenvalues at current iteration: Root 1 : -458.540358460049500 Change is -0.000000005903530 DEMax= 5.90D-09 State 1 2nd order lowering -0.730650102193E-11 norm 1.27D-07 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000005386427655 Eigenvalues at current iteration: Root 1 : -458.540358461462900 Change is -0.000000001413355 DEMax= 1.41D-09 State 1 2nd order lowering -0.128839986644E-11 norm 5.35D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5403584615 Full Convergence on CI vector ITN= 36 MaxIt= 64 E= -458.5403584615 DE=-1.38D-08 Acc= 1.00D-08 Lan= 4 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.540358461 ( 1) 0.9109780 ( 10)-0.1189925 ( 14) 0.0998635 ( 3)-0.0943536 ( 1979) 0.0767540 ( 24100)-0.0683307 ( 1892) 0.0660932 ( 95)-0.0651716 ( 15)-0.0645220 ( 5)-0.0643389 ( 2026) 0.0596141 ( 2082) 0.0575743 ( 24431)-0.0542116 ( 4011) 0.0540646 ( 4232)-0.0539356 ( 2171) 0.0510210 ( 1915) 0.0480060 ( 310)-0.0466886 ( 24627)-0.0447133 ( 24189)-0.0400117 ( 2087) 0.0396968 ( 4131) 0.0395144 ( 2218) 0.0394423 ( 24448)-0.0390652 ( 25)-0.0387259 ( 4012) 0.0387225 ( 3804)-0.0380808 ( 6)-0.0376702 ( 6819) 0.0375824 ( 19512) 0.0367775 ( 2046) 0.0349360 ( 19700)-0.0347926 ( 105218)-0.0345490 ( 19894) 0.0341202 ( 2274) 0.0340113 ( 31)-0.0336003 ( 24188)-0.0330413 ( 1998) 0.0321347 ( 5674) 0.0319236 ( 24418)-0.0316227 ( 1916)-0.0313754 ( 146)-0.0313643 ( 3940)-0.0306067 ( 24658)-0.0302587 ( 1896)-0.0288543 ( 312)-0.0287412 ( 5679) 0.0283703 ( 4520)-0.0278057 ( 4061) 0.0267005 ( 166)-0.0264457 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.540358409521000 DEMax= 0.00D+00 State 1 2nd order lowering -0.121045678386E-09 norm 5.19D-07 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000054104550403 Eigenvalues at current iteration: Root 1 : -458.540358465901100 Change is -0.000000056380088 DEMax= 5.64D-08 State 1 2nd order lowering -0.126839007302E-10 norm 1.68D-07 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000009266355725 Eigenvalues at current iteration: Root 1 : -458.540358469529100 Change is -0.000000003628031 DEMax= 3.63D-09 State 1 2nd order lowering -0.485194086630E-11 norm 1.04D-07 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000004435506054 Eigenvalues at current iteration: Root 1 : -458.540358470510100 Change is -0.000000000981004 DEMax= 9.81D-10 State 1 2nd order lowering -0.871479827932E-12 norm 4.40D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5403584705 Full Convergence on CI vector ITN= 37 MaxIt= 64 E= -458.5403584705 DE=-9.05D-09 Acc= 1.00D-08 Lan= 4 ... Do an extra-iteration for final printing. In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.540358471 ( 1) 0.9109780 ( 10)-0.1189933 ( 14) 0.0998644 ( 3)-0.0943535 ( 1979) 0.0767556 ( 24100)-0.0683326 ( 1892) 0.0660944 ( 95)-0.0651736 ( 15)-0.0645227 ( 5)-0.0643392 ( 2026) 0.0596147 ( 2082) 0.0575749 ( 24431)-0.0542129 ( 4011) 0.0540653 ( 4232)-0.0539358 ( 2171) 0.0510225 ( 1915) 0.0480063 ( 310)-0.0466887 ( 24627)-0.0447146 ( 24189)-0.0400124 ( 2087) 0.0396962 ( 4131) 0.0395147 ( 2218) 0.0394426 ( 24448)-0.0390652 ( 25)-0.0387274 ( 4012) 0.0387233 ( 3804)-0.0380810 ( 6)-0.0376697 ( 6819) 0.0375824 ( 19512) 0.0367791 ( 2046) 0.0349359 ( 19700)-0.0347929 ( 105218)-0.0345489 ( 19894) 0.0341222 ( 2274) 0.0340124 ( 31)-0.0335976 ( 24188)-0.0330415 ( 1998) 0.0321349 ( 5674) 0.0319239 ( 24418)-0.0316235 ( 1916)-0.0313762 ( 146)-0.0313645 ( 3940)-0.0306046 ( 24658)-0.0302586 ( 1896)-0.0288542 ( 312)-0.0287416 ( 5679) 0.0283721 ( 4520)-0.0278056 ( 4061) 0.0267004 ( 166)-0.0264462 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.540358443856700 DEMax= 0.00D+00 State 1 2nd order lowering -0.617541369570E-10 norm 3.71D-07 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000038391070884 Eigenvalues at current iteration: Root 1 : -458.540358472505500 Change is -0.000000028648799 DEMax= 2.86D-08 State 1 2nd order lowering -0.702616140922E-11 norm 1.25D-07 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000006652941146 Eigenvalues at current iteration: Root 1 : -458.540358474433300 Change is -0.000000001927788 DEMax= 1.93D-09 State 1 2nd order lowering -0.265085825245E-11 norm 7.67D-08 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000003368305309 Eigenvalues at current iteration: Root 1 : -458.540358474984900 Change is -0.000000000551552 DEMax= 5.52D-10 State 1 2nd order lowering -0.486962316976E-12 norm 3.29D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5403584750 Full Convergence on CI vector ( 1) Eigenvalue -458.540358475 ( 1) 0.9109781 ( 10)-0.1189940 ( 14) 0.0998650 ( 3)-0.0943534 ( 1979) 0.0767568 ( 24100)-0.0683340 ( 1892) 0.0660953 ( 95)-0.0651752 ( 15)-0.0645230 ( 5)-0.0643394 ( 2026) 0.0596151 ( 2082) 0.0575753 ( 24431)-0.0542139 ( 4011) 0.0540659 ( 4232)-0.0539360 ( 2171) 0.0510236 ( 1915) 0.0480065 ( 310)-0.0466888 ( 24627)-0.0447156 ( 24189)-0.0400130 ( 2087) 0.0396957 ( 4131) 0.0395150 ( 2218) 0.0394428 ( 24448)-0.0390652 ( 25)-0.0387285 ( 4012) 0.0387239 ( 3804)-0.0380812 ( 6)-0.0376693 ( 6819) 0.0375823 ( 19512) 0.0367802 ( 2046) 0.0349359 ( 19700)-0.0347931 ( 105218)-0.0345489 ( 19894) 0.0341236 ( 2274) 0.0340133 ( 31)-0.0335956 ( 24188)-0.0330415 ( 1998) 0.0321350 ( 5674) 0.0319242 ( 24418)-0.0316241 ( 1916)-0.0313768 ( 146)-0.0313646 ( 3940)-0.0306028 ( 24658)-0.0302586 ( 1896)-0.0288541 ( 312)-0.0287420 ( 5679) 0.0283735 ( 4520)-0.0278056 ( 4061) 0.0267003 ( 166)-0.0264467 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.199165D+01 2 0.780645D-07 0.195792D+01 3 -0.137875D-05 -0.981203D-06 0.195437D+01 4 0.121871D-07 -0.284258D-05 0.747602D-07 0.194267D+01 5 0.923186D-06 -0.870283D-06 -0.511682D-07 -0.600526D-07 0.189635D+01 6 -0.164361D-06 0.155410D-05 -0.101771D-05 -0.384845D-05 0.152923D-05 7 0.299864D-08 -0.831366D-07 0.552963D-06 -0.711686D-07 0.468651D-05 8 -0.266654D-05 -0.122748D-06 -0.160905D-05 -0.148110D-05 0.322432D-05 9 -0.426794D-06 -0.126262D-05 0.346411D-06 -0.880666D-07 -0.612784D-06 10 0.210938D-06 0.309438D-06 -0.173506D-05 0.171804D-05 0.116861D-05 11 0.847398D-20 -0.653961D-20 -0.210084D-20 -0.589039D-20 -0.211360D-19 12 -0.117370D-19 -0.204240D-19 0.170803D-19 0.251770D-19 -0.182861D-19 13 -0.932514D-22 0.225363D-20 0.700694D-21 0.329752D-20 0.198737D-19 14 -0.743715D-20 -0.550667D-20 0.409738D-20 -0.139066D-19 0.219568D-20 15 -0.455197D-20 -0.904574D-20 0.896030D-20 0.475569D-20 -0.455482D-20 16 0.365236D-20 0.745709D-20 0.157690D-19 0.286523D-19 0.292233D-20 17 -0.113220D-05 -0.434876D-06 0.251433D-06 -0.205622D-05 0.214610D-06 18 -0.441012D-21 0.727915D-20 -0.115200D-19 0.477215D-20 0.148516D-19 19 0.593715D-20 -0.148506D-21 -0.559663D-20 0.150601D-20 0.199470D-20 20 -0.170304D-19 -0.548022D-20 0.510311D-20 -0.123221D-19 -0.420222D-20 6 7 8 9 10 6 0.190189D+01 7 0.887832D-06 0.133239D+00 8 0.104492D-05 -0.525368D-06 0.706108D-01 9 0.183140D-05 0.163657D-05 0.192894D-05 0.504689D-01 10 -0.136379D-05 -0.985018D-07 -0.662952D-05 -0.670806D-06 0.621334D-01 11 0.235454D-19 0.307503D-20 0.932510D-20 -0.525485D-20 0.699560D-20 12 -0.408061D-19 -0.628667D-20 -0.571009D-20 0.495262D-20 -0.407288D-20 13 -0.836822D-20 -0.622663D-20 -0.110756D-20 0.368996D-20 0.395927D-20 14 0.723576D-21 -0.958272D-20 -0.490986D-20 -0.428342D-20 0.833670D-21 15 0.223967D-19 -0.588768D-20 0.486953D-20 -0.920434D-20 -0.868735D-20 16 -0.310947D-19 0.527886D-21 -0.191115D-20 0.240399D-20 -0.132464D-20 17 0.439806D-06 0.994090D-06 0.730856D-06 -0.641331D-06 0.161709D-05 18 0.204874D-19 -0.626946D-21 0.447854D-20 0.730546D-22 -0.269344D-20 19 0.406678D-20 0.144542D-21 -0.176022D-20 0.181833D-20 -0.101446D-19 20 0.774056D-20 -0.188120D-19 -0.611642D-20 0.837003D-20 0.363408D-20 11 12 13 14 15 11 0.537760D-04 12 -0.624806D-04 0.853027D-04 13 0.109521D-04 -0.198330D-04 0.314577D-04 14 -0.119396D-04 -0.148409D-04 0.164646D-04 0.442410D-04 15 0.291991D-07 -0.316061D-06 -0.907961D-08 0.899617D-07 0.438821D-04 16 -0.300987D-05 0.160093D-05 -0.324193D-05 -0.133129D-04 -0.780593D-08 17 -0.913849D-20 -0.952266D-21 -0.296797D-20 -0.836554D-21 0.385943D-20 18 0.623000D-07 -0.525041D-06 0.591841D-07 0.500232D-07 0.991864D-05 19 0.457509D-07 -0.784384D-06 0.318491D-07 0.448444D-07 0.942919D-05 20 0.231481D-04 0.176738D-05 -0.138518D-04 -0.276177D-04 -0.222991D-06 16 17 18 19 20 16 0.368104D-04 17 0.113204D-21 0.382137D-01 18 -0.487637D-07 0.105494D-20 0.352255D-04 19 -0.309552D-07 0.194018D-20 0.148646D-04 0.426340D-04 20 0.276571D-04 -0.889712D-20 -0.139190D-06 -0.109084D-06 0.112619D-03 MCSCF converged. Leave Link 510 at Fri Mar 4 18:28:32 2011, MaxMem= 419430400 cpu: 1925.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=3. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.969632 0.532114 -0.060315 -0.023188 -0.061511 0.463931 2 C 0.532114 4.990445 0.427745 -0.019184 -0.021724 -0.071642 3 C -0.060315 0.427745 5.262540 0.494424 -0.050330 -0.021440 4 C -0.023188 -0.019184 0.494424 4.929402 0.433119 -0.068833 5 C -0.061511 -0.021724 -0.050330 0.433119 4.941281 0.552153 6 C 0.463931 -0.071642 -0.021440 -0.068833 0.552153 4.993098 7 H 0.378454 -0.025095 0.003026 0.000182 0.001994 -0.025860 8 C 0.003953 -0.048072 0.427994 -0.019269 0.002714 0.000801 9 C 0.000111 0.002711 -0.050323 0.433454 -0.012473 0.001201 10 H 0.002353 0.000148 0.002648 -0.032680 0.382358 -0.024761 11 H -0.029272 0.002891 0.000163 0.002912 -0.028490 0.386540 12 C 0.000004 0.000801 -0.021493 -0.068817 0.001201 -0.000086 13 C -0.000146 0.003938 -0.060285 -0.023208 0.000112 0.000004 14 H 0.000004 -0.000107 0.002650 -0.032645 0.001346 0.000046 15 H 0.000000 -0.000005 0.000162 0.002915 -0.000071 0.000001 16 H 0.000002 -0.000181 0.003026 0.000181 0.000003 0.000000 17 C 0.001281 -0.097417 -0.086203 0.002516 -0.000311 -0.000146 18 C -0.000981 0.385813 -0.086274 0.002511 0.000587 0.001318 19 H 0.000815 -0.025084 0.002192 -0.000085 -0.000003 0.000023 20 H -0.000063 0.002483 0.002192 -0.000085 0.000002 0.000001 7 8 9 10 11 12 1 C 0.378454 0.003953 0.000111 0.002353 -0.029272 0.000004 2 C -0.025095 -0.048072 0.002711 0.000148 0.002891 0.000801 3 C 0.003026 0.427994 -0.050323 0.002648 0.000163 -0.021493 4 C 0.000182 -0.019269 0.433454 -0.032680 0.002912 -0.068817 5 C 0.001994 0.002714 -0.012473 0.382358 -0.028490 0.001201 6 C -0.025860 0.000801 0.001201 -0.024761 0.386540 -0.000086 7 H 0.474118 -0.000182 0.000003 -0.000091 -0.001061 0.000000 8 C -0.000182 4.991052 -0.021804 -0.000107 -0.000005 -0.071601 9 C 0.000003 -0.021804 4.941583 0.001348 -0.000071 0.551922 10 H -0.000091 -0.000107 0.001348 0.475700 -0.001601 0.000046 11 H -0.001061 -0.000005 -0.000071 -0.001601 0.484334 0.000001 12 C 0.000000 -0.071601 0.551922 0.000046 0.000001 4.993023 13 C 0.000002 0.531848 -0.061523 0.000004 0.000000 0.464254 14 H 0.000000 0.000148 0.382352 0.001867 -0.000001 -0.024774 15 H 0.000000 0.002892 -0.028511 -0.000001 0.000000 0.386542 16 H 0.000000 -0.025130 0.001997 0.000000 0.000000 -0.025839 17 C 0.000060 0.385830 0.000588 0.000002 0.000003 0.001319 18 C 0.000280 -0.097445 -0.000311 0.000002 -0.000064 -0.000146 19 H 0.000709 0.002482 0.000002 0.000000 0.000001 0.000001 20 H -0.000001 -0.025086 -0.000003 0.000000 0.000000 0.000023 13 14 15 16 17 18 1 C -0.000146 0.000004 0.000000 0.000002 0.001281 -0.000981 2 C 0.003938 -0.000107 -0.000005 -0.000181 -0.097417 0.385813 3 C -0.060285 0.002650 0.000162 0.003026 -0.086203 -0.086274 4 C -0.023208 -0.032645 0.002915 0.000181 0.002516 0.002511 5 C 0.000112 0.001346 -0.000071 0.000003 -0.000311 0.000587 6 C 0.000004 0.000046 0.000001 0.000000 -0.000146 0.001318 7 H 0.000002 0.000000 0.000000 0.000000 0.000060 0.000280 8 C 0.531848 0.000148 0.002892 -0.025130 0.385830 -0.097445 9 C -0.061523 0.382352 -0.028511 0.001997 0.000588 -0.000311 10 H 0.000004 0.001867 -0.000001 0.000000 0.000002 0.000002 11 H 0.000000 -0.000001 0.000000 0.000000 0.000003 -0.000064 12 C 0.464254 -0.024774 0.386542 -0.025839 0.001319 -0.000146 13 C 4.969231 0.002354 -0.029242 0.378470 -0.000966 0.001281 14 H 0.002354 0.475677 -0.001601 -0.000091 0.000002 0.000002 15 H -0.029242 -0.001601 0.484311 -0.001063 -0.000064 0.000003 16 H 0.378470 -0.000091 -0.001063 0.474109 0.000279 0.000060 17 C -0.000966 0.000002 -0.000064 0.000279 4.970058 0.584643 18 C 0.001281 0.000002 0.000003 0.000060 0.584643 4.970104 19 H -0.000063 0.000000 0.000000 -0.000001 -0.019478 0.377668 20 H 0.000816 0.000000 0.000001 0.000710 0.377671 -0.019481 19 20 1 C 0.000815 -0.000063 2 C -0.025084 0.002483 3 C 0.002192 0.002192 4 C -0.000085 -0.000085 5 C -0.000003 0.000002 6 C 0.000023 0.000001 7 H 0.000709 -0.000001 8 C 0.002482 -0.025086 9 C 0.000002 -0.000003 10 H 0.000000 0.000000 11 H 0.000001 0.000000 12 C 0.000001 0.000023 13 C -0.000063 0.000816 14 H 0.000000 0.000000 15 H 0.000000 0.000001 16 H -0.000001 0.000710 17 C -0.019478 0.377671 18 C 0.377668 -0.019481 19 H 0.461991 0.000017 20 H 0.000017 0.462000 Mulliken atomic charges: 1 1 C -0.177179 2 C -0.040576 3 C -0.192098 4 C -0.013621 5 C -0.141955 6 C -0.186347 7 H 0.193461 8 C -0.041013 9 C -0.142251 10 H 0.192765 11 H 0.183720 12 C -0.186378 13 C -0.176882 14 H 0.192772 15 H 0.183733 16 H 0.193469 17 C -0.119667 18 C -0.119570 19 H 0.198814 20 H 0.198805 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016281 2 C -0.040576 3 C -0.192098 4 C -0.013621 5 C 0.050810 6 C -0.002627 7 H 0.000000 8 C -0.041013 9 C 0.050521 10 H 0.000000 11 H 0.000000 12 C -0.002645 13 C 0.016586 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.079138 18 C 0.079244 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1632.3195 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0206 Z= 0.0000 Tot= 0.0206 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.1707 YY= -60.5474 ZZ= -74.8425 XY= -0.0041 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0162 YY= 4.6395 ZZ= -9.6557 XY= -0.0041 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0537 YYY= -1.8723 ZZZ= 0.0000 XYY= -0.0537 XXY= 1.1115 XXZ= 0.0000 XZZ= -0.0003 YZZ= -0.1380 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1078.2333 YYYY= -891.7075 ZZZZ= -77.7374 XXXY= 1.0369 XXXZ= 0.0000 YYYX= 1.0744 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -328.7259 XXZZ= -235.8606 YYZZ= -196.7709 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.4395 N-N= 6.155964668418D+02 E-N=-2.300243440050D+03 KE= 4.594079335633D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Mar 4 18:28:33 2011, MaxMem= 419430400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-28-12-2\SP\CASSCF\4-31G\C12H8\SLI1\04-Mar-2011\2\\#p cas( 12,20,rasscf(2,4,2,12))/4-31g guess=(read,alter) geom=check nosymm\\RA SSCF(12,4+4+12)/4-31G orbital switch according to HF opt calculation\\ 0,1\C,0,2.3723389094,0.2989402436,0.\C,0,1.1675702303,0.9281573913,0.\ C,0,0.0014560287,0.1376692358,0.\C,0,-0.0142577931,-1.2382797852,0.\C, 0,1.2564937814,-1.8752190854,0.\C,0,2.3963379479,-1.1236246253,0.\H,0, 3.2990247784,0.838709837,0.\C,0,-1.1458997746,0.9541172837,0.\C,0,-1.2 987150549,-1.846043883,0.\H,0,1.3187999107,-2.9462233951,0.\H,0,3.3488 906902,-1.6154690722,0.\C,0,-2.4213904374,-1.0686647609,0.\C,0,-2.3649 806415,0.3525367126,0.\H,0,-1.3857028127,-2.9153297376,0.\H,0,-3.38465 43949,-1.5391459694,0.\H,0,-3.2788379736,0.9137036577,0.\C,0,-0.644560 8923,2.3457183971,0.\C,0,0.697647843,2.3306514499,0.\H,0,1.3369073854, 3.187197289,0.\H,0,-1.2644019103,3.2164040164,0.\\31,35\45,50\46,57\\V ersion=EM64L-GDVRevH.01\HF=-458.5403585\RMSD=0.000e+00\Dipole=0.000095 8,-0.0080957,0.\Quadrupole=3.729418,3.4493256,-7.1787436,-0.0030274,0. ,0.\PG=CS [SG(C12H8)]\\@ The archive entry for this job was punched. IT MATTERS NOT HOW DEEP YOU PLOW, BUT HOW LONG YOU STAY IN THE FURROW. Job cpu time: 0 days 0 hours 32 minutes 6.6 seconds. File lengths (MBytes): RWF= 344 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Fri Mar 4 18:28:33 2011.