Entering Gaussian System, Link 0=g03 Input=b0009.gjf Output=b0009.log Initial command: l1.exe .\gxx.inp b0009.log /scrdir=.\ Entering Link 1 = l1.exe PID= 4140. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 16-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------------ 1,4-Cyclohexadiene ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.25515 0.00126 -0.66741 C -1.25522 0.00137 0.66727 C -0.00008 0.00058 1.50067 C 1.25515 -0.00181 0.66741 C 1.25522 -0.00192 -0.66727 C 0.00008 0.00034 -1.50067 H -2.20111 0.00185 -1.20727 H -2.20124 0.00204 1.20704 H 0.00099 0.8721 2.17707 H -0.00122 -0.8695 2.17887 H 2.2011 -0.00354 1.20727 H 2.20124 -0.00373 -1.20704 H 0.00122 0.87173 -2.17723 H -0.00098 -0.86987 -2.17871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255152 0.001262 -0.667407 2 6 0 -1.255224 0.001367 0.667271 3 6 0 -0.000080 0.000584 1.500666 4 6 0 1.255151 -0.001814 0.667407 5 6 0 1.255223 -0.001919 -0.667271 6 6 0 0.000082 0.000341 -1.500666 7 1 0 -2.201107 0.001849 -1.207274 8 1 0 -2.201237 0.002037 1.207038 9 1 0 0.000987 0.872096 2.177071 10 1 0 -0.001219 -0.869502 2.178865 11 1 0 2.201105 -0.003541 1.207275 12 1 0 2.201235 -0.003728 -1.207036 13 1 0 0.001222 0.871732 -2.177225 14 1 0 -0.000984 -0.869867 -2.178711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334678 0.000000 3 C 2.505143 1.506630 0.000000 4 C 2.843124 2.510377 1.506630 0.000000 5 C 2.510376 2.843125 2.505143 1.334678 0.000000 6 C 1.506629 2.505144 3.001332 2.505144 1.506629 7 H 1.089169 2.099670 3.489622 3.931942 3.498262 8 H 2.099671 1.089169 2.220655 3.498262 3.931941 9 H 3.229131 2.148425 1.103203 2.148426 3.229131 10 H 3.229836 2.148455 1.103180 2.148454 3.229836 11 H 3.931941 3.498262 2.220656 1.089169 2.099671 12 H 3.498262 3.931942 3.489622 2.099670 1.089169 13 H 2.148428 3.229141 3.779653 3.229141 2.148428 14 H 2.148451 3.229827 3.780939 3.229826 2.148451 6 7 8 9 10 6 C 0.000000 7 H 2.220656 0.000000 8 H 3.489623 2.414312 0.000000 9 H 3.779644 4.130416 2.558859 0.000000 10 H 3.780950 4.130944 2.558145 1.741601 0.000000 11 H 3.489622 5.020911 4.402345 2.558860 2.558146 12 H 2.220656 4.402346 5.020911 4.130417 4.130944 13 H 1.103202 2.558858 4.130427 4.354296 4.691207 14 H 1.103181 2.558148 4.130935 4.691191 4.357576 11 12 13 14 11 H 0.000000 12 H 2.414311 0.000000 13 H 4.130427 2.558858 0.000000 14 H 4.130934 2.558148 1.741601 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667338 -1.255189 -0.000274 2 6 0 0.667340 -1.255188 -0.000278 3 6 0 1.500666 0.000000 0.000463 4 6 0 0.667338 1.255189 -0.000278 5 6 0 -0.667340 1.255188 -0.000274 6 6 0 -1.500666 0.000000 0.000462 7 1 0 -1.207154 -2.201174 -0.000842 8 1 0 1.207158 -2.201172 -0.000850 9 1 0 2.177141 0.000001 0.871921 10 1 0 2.178795 0.000002 -0.869679 11 1 0 1.207154 2.201174 -0.000849 12 1 0 -1.207157 2.201172 -0.000842 13 1 0 -2.177155 -0.000002 0.871908 14 1 0 -2.178781 -0.000001 -0.869692 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1457377 4.8839072 2.5840317 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.261086058577 -2.371962700519 -0.000518166233 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.261086058577 -2.371962700519 -0.000518166233 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.261086058577 -2.371962700519 -0.000518166233 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.261086058577 -2.371962700519 -0.000518166233 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.261089275756 -2.371962213357 -0.000524749905 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.261089275756 -2.371962213357 -0.000524749905 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.261089275756 -2.371962213357 -0.000524749905 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.261089275756 -2.371962213357 -0.000524749905 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.835847213818 0.000000000000 0.000875198376 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.835847213818 0.000000000000 0.000875198376 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.835847213818 0.000000000000 0.000875198376 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.835847213818 0.000000000000 0.000875198376 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.261086209969 2.371963564291 -0.000524919931 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.261086209969 2.371963564291 -0.000524919931 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.261086209969 2.371963564291 -0.000524919931 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.261086209969 2.371963564291 -0.000524919931 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.261089236893 2.371961274929 -0.000518337645 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -1.261089236893 2.371961274929 -0.000518337645 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -1.261089236893 2.371961274929 -0.000518337645 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.261089236893 2.371961274929 -0.000518337645 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.835847963813 0.000000000000 0.000872490413 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -2.835847963813 0.000000000000 0.000872490413 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -2.835847963813 0.000000000000 0.000872490413 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.835847963813 0.000000000000 0.000872490413 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -2.281190715553 -4.159615317254 -0.001591669973 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -2.281190715553 -4.159615317254 -0.001591669973 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 2.281198021389 -4.159611814016 -0.001605858381 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 2.281198021389 -4.159611814016 -0.001605858381 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 4.114200508331 0.000002110281 1.647691626546 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 4.114200508331 0.000002110281 1.647691626546 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 4.117326074277 0.000003017119 -1.643454889252 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 4.117326074277 0.000003017119 -1.643454889252 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.281191144033 4.159615304819 -0.001604558824 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 2.281191144033 4.159615304819 -0.001604558824 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -2.281195790850 4.159612703825 -0.001591197478 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -2.281195790850 4.159612703825 -0.001591197478 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -4.114226419838 -0.000002995126 1.647667356054 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -4.114226419838 -0.000002995126 1.647667356054 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -4.117299463351 -0.000002376657 -1.643479899137 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -4.117299463351 -0.000002376657 -1.643479899137 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.6013307459 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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) 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -233.418498872 A.U. after 12 cycles Convg = 0.5743D-08 -V/T = 2.0102 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 45 IRICut= 45 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 45 degrees of freedom in the 1st order CPHF. 42 vectors were produced by pass 0. AX will form 42 AO Fock derivatives at one time. 42 vectors were produced by pass 1. 42 vectors were produced by pass 2. 42 vectors were produced by pass 3. 42 vectors were produced by pass 4. 23 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.08D-15 Conv= 1.00D-12. Inverted reduced A of dimension 236 with in-core refinement. Isotropic polarizability for W= 0.000000 57.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18723 -10.18723 -10.17923 -10.17922 -10.17836 Alpha occ. eigenvalues -- -10.17836 -0.82743 -0.73813 -0.73520 -0.62586 Alpha occ. eigenvalues -- -0.57204 -0.49758 -0.46941 -0.43163 -0.42707 Alpha occ. eigenvalues -- -0.40529 -0.40188 -0.37860 -0.34246 -0.30776 Alpha occ. eigenvalues -- -0.25292 -0.22606 Alpha virt. eigenvalues -- 0.02545 0.04231 0.09805 0.13559 0.14484 Alpha virt. eigenvalues -- 0.15502 0.17018 0.17835 0.18755 0.19434 Alpha virt. eigenvalues -- 0.22634 0.24913 0.29680 0.30375 0.46509 Alpha virt. eigenvalues -- 0.49397 0.52715 0.52844 0.53048 0.58389 Alpha virt. eigenvalues -- 0.59886 0.61386 0.62627 0.63499 0.65883 Alpha virt. eigenvalues -- 0.67122 0.67425 0.71231 0.72481 0.77436 Alpha virt. eigenvalues -- 0.83366 0.84686 0.86381 0.86495 0.89012 Alpha virt. eigenvalues -- 0.89328 0.90020 0.92851 0.93880 0.94557 Alpha virt. eigenvalues -- 0.95975 1.10700 1.11382 1.12450 1.21808 Alpha virt. eigenvalues -- 1.27354 1.40280 1.44732 1.48263 1.50188 Alpha virt. eigenvalues -- 1.52171 1.67383 1.71723 1.78971 1.83840 Alpha virt. eigenvalues -- 1.87535 1.89159 1.97010 1.98031 1.99198 Alpha virt. eigenvalues -- 2.01666 2.12930 2.13617 2.17974 2.23135 Alpha virt. eigenvalues -- 2.30317 2.35082 2.38525 2.38673 2.53138 Alpha virt. eigenvalues -- 2.55014 2.57272 2.59635 2.62224 2.71787 Alpha virt. eigenvalues -- 2.73951 2.99509 3.16499 4.10168 4.15166 Alpha virt. eigenvalues -- 4.21203 4.32406 4.39992 4.65941 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18723 -10.18723 -10.17923 -10.17922 -10.17836 1 1 C 1S 0.00986 0.01068 0.49672 0.49576 -0.49803 2 2S 0.00019 0.00026 0.02449 0.02432 -0.02536 3 2PX 0.00010 -0.00004 -0.00019 -0.00020 -0.00019 4 2PY -0.00013 -0.00014 0.00012 0.00001 -0.00014 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00602 0.00324 -0.00468 -0.00503 0.01476 7 3PX -0.00066 -0.00067 0.00051 0.00062 0.00266 8 3PY 0.00403 0.00154 -0.00050 -0.00040 0.00377 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00032 -0.00023 -0.00470 -0.00466 0.00433 11 4YY -0.00034 -0.00031 -0.00481 -0.00477 0.00452 12 4ZZ -0.00023 -0.00027 -0.00482 -0.00488 0.00461 13 4XY 0.00014 0.00011 0.00002 0.00002 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00975 0.01078 0.49666 0.49569 0.49810 17 2S -0.00019 0.00027 0.02449 0.02431 0.02536 18 2PX 0.00010 0.00004 0.00019 0.00020 -0.00019 19 2PY 0.00013 -0.00014 0.00012 0.00001 0.00014 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00599 0.00330 -0.00468 -0.00503 -0.01476 22 3PX -0.00066 0.00068 -0.00051 -0.00062 0.00266 23 3PY -0.00401 0.00158 -0.00050 -0.00040 -0.00377 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00031 -0.00024 -0.00470 -0.00466 -0.00433 26 4YY 0.00034 -0.00031 -0.00481 -0.00477 -0.00452 27 4ZZ 0.00023 -0.00028 -0.00482 -0.00488 -0.00461 28 4XY 0.00014 -0.00011 -0.00002 -0.00002 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.69839 0.70570 -0.00001 -0.01544 -0.01422 32 2S -0.03569 0.03571 0.00000 -0.00100 -0.00122 33 2PX -0.00002 -0.00001 0.00000 0.00025 0.00009 34 2PY 0.00000 0.00000 0.00023 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.01836 -0.01419 0.00000 0.00328 0.00874 37 3PX -0.00251 0.00107 0.00000 -0.00145 -0.00394 38 3PY 0.00000 0.00000 -0.00117 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00631 -0.00644 0.00000 0.00000 -0.00004 41 4YY 0.00628 -0.00639 0.00000 -0.00028 -0.00038 42 4ZZ 0.00613 -0.00631 0.00000 0.00003 -0.00001 43 4XY 0.00000 0.00000 -0.00015 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00975 0.01078 -0.49588 0.49657 0.49489 47 2S -0.00019 0.00027 -0.02445 0.02436 0.02520 48 2PX 0.00010 0.00004 -0.00019 0.00020 -0.00019 49 2PY -0.00013 0.00014 0.00012 -0.00001 -0.00014 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00599 0.00330 0.00467 -0.00503 -0.01470 52 3PX -0.00066 0.00068 0.00051 -0.00062 0.00265 53 3PY 0.00401 -0.00158 -0.00050 0.00040 0.00377 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00031 -0.00024 0.00469 -0.00466 -0.00431 56 4YY 0.00034 -0.00031 0.00480 -0.00478 -0.00449 57 4ZZ 0.00023 -0.00028 0.00481 -0.00489 -0.00458 58 4XY -0.00014 0.00011 -0.00002 0.00002 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00986 0.01068 -0.49584 0.49654 -0.49492 62 2S 0.00019 0.00026 -0.02445 0.02436 -0.02520 63 2PX 0.00010 -0.00004 0.00019 -0.00020 -0.00019 64 2PY 0.00013 0.00014 0.00012 -0.00001 0.00014 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00602 0.00324 0.00467 -0.00503 0.01470 67 3PX -0.00066 -0.00067 -0.00051 0.00062 0.00265 68 3PY -0.00403 -0.00154 -0.00050 0.00040 -0.00377 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00032 -0.00023 0.00469 -0.00466 0.00431 71 4YY -0.00034 -0.00031 0.00480 -0.00478 0.00449 72 4ZZ -0.00023 -0.00027 0.00481 -0.00489 0.00458 73 4XY -0.00014 -0.00011 0.00002 -0.00002 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.70580 0.69829 -0.00001 -0.01544 0.01422 77 2S 0.03607 0.03534 0.00000 -0.00100 0.00122 78 2PX -0.00002 0.00001 0.00000 -0.00025 0.00009 79 2PY 0.00000 0.00000 0.00023 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.01851 -0.01400 0.00000 0.00328 -0.00874 82 3PX -0.00253 -0.00105 0.00000 0.00145 -0.00394 83 3PY 0.00000 0.00000 -0.00117 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00638 -0.00638 0.00000 0.00000 0.00004 86 4YY -0.00634 -0.00632 0.00000 -0.00028 0.00038 87 4ZZ -0.00619 -0.00625 0.00000 0.00003 0.00001 88 4XY 0.00000 0.00000 0.00015 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00003 -0.00008 -0.00020 -0.00018 0.00025 92 2S 0.00057 0.00025 0.00083 0.00106 -0.00016 93 8 H 1S -0.00003 -0.00008 -0.00020 -0.00018 -0.00025 94 2S -0.00057 0.00026 0.00083 0.00106 0.00016 95 9 H 1S -0.00016 0.00005 0.00000 -0.00013 -0.00028 96 2S -0.00196 0.00197 0.00000 0.00040 0.00049 97 10 H 1S -0.00016 0.00005 0.00000 -0.00013 -0.00028 98 2S -0.00196 0.00197 0.00000 0.00040 0.00049 99 11 H 1S -0.00003 -0.00008 0.00020 -0.00019 -0.00025 100 2S -0.00057 0.00026 -0.00083 0.00106 0.00016 101 12 H 1S 0.00003 -0.00008 0.00020 -0.00019 0.00025 102 2S 0.00057 0.00025 -0.00083 0.00106 -0.00016 103 13 H 1S 0.00016 0.00005 0.00000 -0.00013 0.00028 104 2S 0.00198 0.00195 0.00000 0.00040 -0.00049 105 14 H 1S 0.00016 0.00005 0.00000 -0.00013 0.00028 106 2S 0.00198 0.00195 0.00000 0.00040 -0.00049 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.17836 -0.82743 -0.73813 -0.73520 -0.62586 1 1 C 1S -0.49490 -0.09346 0.05415 -0.11461 0.05859 2 2S -0.02494 0.17771 -0.10464 0.22393 -0.11726 3 2PX -0.00017 0.03373 0.07385 0.07227 -0.12950 4 2PY -0.00013 0.03994 -0.04504 -0.01931 0.08571 5 2PZ 0.00000 0.00002 -0.00003 0.00000 0.00006 6 3S 0.00990 0.11525 -0.07631 0.16898 -0.09199 7 3PX 0.00193 0.00072 0.01861 0.00132 -0.02366 8 3PY 0.00116 0.00408 -0.00632 -0.01048 0.02651 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 10 4XX 0.00438 0.00347 0.00301 0.00550 -0.00226 11 4YY 0.00458 0.00201 -0.00695 -0.00325 0.00586 12 4ZZ 0.00469 -0.01026 0.00552 -0.01116 0.00536 13 4XY 0.00005 -0.00070 0.00552 0.00200 -0.00648 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00001 -0.00001 0.00001 0.00000 16 2 C 1S 0.49497 -0.09346 -0.05416 -0.11461 0.05859 17 2S 0.02494 0.17771 0.10466 0.22392 -0.11726 18 2PX -0.00017 -0.03373 0.07384 -0.07228 0.12950 19 2PY 0.00013 0.03994 0.04504 -0.01931 0.08571 20 2PZ 0.00000 0.00002 0.00003 0.00000 0.00006 21 3S -0.00990 0.11525 0.07632 0.16897 -0.09199 22 3PX 0.00193 -0.00072 0.01861 -0.00132 0.02366 23 3PY -0.00116 0.00408 0.00632 -0.01048 0.02651 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 25 4XX -0.00438 0.00347 -0.00301 0.00550 -0.00226 26 4YY -0.00458 0.00201 0.00695 -0.00325 0.00586 27 4ZZ -0.00469 -0.01026 -0.00552 -0.01116 0.00536 28 4XY 0.00005 0.00070 0.00552 -0.00200 0.00648 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00001 0.00001 0.00001 0.00000 31 3 C 1S 0.00004 -0.09075 -0.13000 0.00001 -0.10237 32 2S 0.00000 0.17007 0.25257 -0.00001 0.20846 33 2PX 0.00000 -0.04447 -0.00441 0.00000 0.07578 34 2PY 0.00013 0.00000 0.00000 -0.08737 0.00000 35 2PZ 0.00000 -0.00003 -0.00001 0.00000 0.00006 36 3S -0.00003 0.13696 0.21598 -0.00001 0.19075 37 3PX 0.00001 -0.00670 0.00850 0.00000 0.04070 38 3PY -0.00096 0.00000 0.00000 -0.01673 0.00000 39 3PZ 0.00000 0.00001 0.00001 0.00000 0.00003 40 4XX 0.00000 0.00209 -0.00143 0.00000 -0.00283 41 4YY 0.00000 0.00182 -0.00066 0.00000 -0.00884 42 4ZZ 0.00000 -0.00376 -0.00053 0.00000 0.00571 43 4XY -0.00020 0.00000 0.00000 0.01050 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 45 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 46 4 C 1S -0.49808 -0.09346 -0.05415 0.11461 0.05859 47 2S -0.02510 0.17771 0.10464 -0.22393 -0.11726 48 2PX 0.00017 -0.03373 0.07385 0.07227 0.12950 49 2PY 0.00013 -0.03994 -0.04504 -0.01931 -0.08571 50 2PZ 0.00000 0.00002 0.00003 0.00000 0.00006 51 3S 0.00999 0.11525 0.07631 -0.16898 -0.09199 52 3PX -0.00195 -0.00072 0.01861 0.00132 0.02366 53 3PY -0.00118 -0.00408 -0.00632 -0.01048 -0.02651 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 55 4XX 0.00440 0.00347 -0.00301 -0.00550 -0.00226 56 4YY 0.00461 0.00201 0.00695 0.00325 0.00586 57 4ZZ 0.00472 -0.01026 -0.00552 0.01116 0.00536 58 4XY 0.00005 -0.00070 -0.00552 -0.00200 -0.00648 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 -0.00001 -0.00001 0.00001 0.00000 61 5 C 1S 0.49811 -0.09346 0.05416 0.11461 0.05859 62 2S 0.02510 0.17771 -0.10466 -0.22392 -0.11726 63 2PX 0.00017 0.03373 0.07384 -0.07228 -0.12950 64 2PY -0.00013 -0.03994 0.04504 -0.01931 -0.08571 65 2PZ 0.00000 0.00002 -0.00003 0.00000 0.00006 66 3S -0.00999 0.11525 -0.07632 -0.16897 -0.09199 67 3PX -0.00195 0.00072 0.01861 -0.00132 -0.02366 68 3PY 0.00118 -0.00408 0.00632 -0.01048 -0.02651 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 70 4XX -0.00440 0.00347 0.00301 -0.00550 -0.00226 71 4YY -0.00461 0.00201 -0.00695 0.00325 0.00586 72 4ZZ -0.00472 -0.01026 0.00552 0.01116 0.00536 73 4XY 0.00005 0.00070 -0.00552 0.00200 0.00648 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.00001 0.00001 0.00001 0.00000 76 6 C 1S -0.00005 -0.09075 0.13000 -0.00001 -0.10237 77 2S 0.00000 0.17007 -0.25257 0.00001 0.20846 78 2PX 0.00000 0.04447 -0.00441 0.00000 -0.07578 79 2PY -0.00013 0.00000 0.00000 -0.08737 0.00000 80 2PZ 0.00000 -0.00003 0.00002 0.00000 0.00006 81 3S 0.00003 0.13696 -0.21598 0.00001 0.19075 82 3PX 0.00001 0.00670 0.00850 0.00000 -0.04070 83 3PY 0.00096 0.00000 0.00000 -0.01673 0.00000 84 3PZ 0.00000 0.00001 -0.00001 0.00000 0.00003 85 4XX 0.00000 0.00209 0.00143 0.00000 -0.00283 86 4YY 0.00000 0.00182 0.00066 0.00000 -0.00884 87 4ZZ 0.00000 -0.00376 0.00053 0.00000 0.00571 88 4XY -0.00020 0.00000 0.00000 -0.01050 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 90 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 91 7 H 1S 0.00019 0.03797 -0.03432 0.06763 -0.04820 92 2S -0.00061 0.00436 -0.00760 0.01231 -0.01703 93 8 H 1S -0.00019 0.03797 0.03432 0.06762 -0.04820 94 2S 0.00061 0.00436 0.00760 0.01231 -0.01703 95 9 H 1S 0.00000 0.04227 0.08123 0.00000 0.09535 96 2S 0.00000 0.00233 0.01566 0.00000 0.03368 97 10 H 1S 0.00000 0.04226 0.08124 0.00000 0.09536 98 2S 0.00000 0.00234 0.01567 0.00000 0.03368 99 11 H 1S 0.00019 0.03797 0.03432 -0.06763 -0.04820 100 2S -0.00061 0.00436 0.00760 -0.01231 -0.01703 101 12 H 1S -0.00019 0.03797 -0.03432 -0.06762 -0.04820 102 2S 0.00061 0.00436 -0.00760 -0.01231 -0.01703 103 13 H 1S 0.00000 0.04227 -0.08123 0.00000 0.09535 104 2S 0.00000 0.00233 -0.01566 0.00000 0.03368 105 14 H 1S 0.00000 0.04226 -0.08124 0.00000 0.09536 106 2S 0.00000 0.00234 -0.01567 0.00000 0.03368 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.57204 -0.49758 -0.46941 -0.43163 -0.42707 1 1 C 1S -0.08580 0.00498 -0.06742 0.00000 -0.01228 2 2S 0.17547 -0.01074 0.14136 0.00000 0.02507 3 2PX -0.12309 0.09097 -0.08559 0.00012 0.28696 4 2PY -0.01733 0.19207 -0.08409 -0.00020 0.02792 5 2PZ 0.00000 0.00012 -0.00010 0.12311 0.00000 6 3S 0.14639 -0.02224 0.13750 -0.00002 0.03683 7 3PX -0.04883 0.03188 -0.04759 0.00004 0.07635 8 3PY -0.01714 0.06605 -0.03744 -0.00010 0.00937 9 3PZ 0.00000 0.00004 -0.00004 0.06024 0.00000 10 4XX -0.00604 -0.00227 -0.00920 0.00000 0.00353 11 4YY 0.00457 -0.00244 0.00640 -0.00001 -0.00955 12 4ZZ -0.00719 -0.00029 -0.00533 0.00001 -0.00049 13 4XY 0.00369 0.00058 0.01234 0.00000 -0.00052 14 4XZ 0.00000 0.00000 0.00001 0.00021 0.00000 15 4YZ 0.00001 0.00000 0.00000 0.00624 -0.00001 16 2 C 1S 0.08580 0.00498 0.06742 0.00000 -0.01228 17 2S -0.17547 -0.01074 -0.14136 0.00000 0.02507 18 2PX -0.12309 -0.09097 -0.08559 -0.00012 -0.28696 19 2PY 0.01733 0.19207 0.08409 -0.00020 0.02792 20 2PZ 0.00000 0.00012 0.00010 0.12311 0.00000 21 3S -0.14639 -0.02224 -0.13750 -0.00002 0.03683 22 3PX -0.04883 -0.03188 -0.04759 -0.00004 -0.07635 23 3PY 0.01714 0.06605 0.03744 -0.00010 0.00937 24 3PZ 0.00000 0.00004 0.00004 0.06024 0.00000 25 4XX 0.00604 -0.00227 0.00920 0.00000 0.00353 26 4YY -0.00457 -0.00244 -0.00640 -0.00001 -0.00955 27 4ZZ 0.00719 -0.00029 0.00533 0.00001 -0.00049 28 4XY 0.00369 -0.00058 0.01234 0.00000 0.00052 29 4XZ 0.00000 0.00000 0.00001 -0.00021 0.00000 30 4YZ -0.00001 0.00000 0.00000 0.00624 -0.00001 31 3 C 1S 0.00000 0.00057 -0.04960 0.00001 0.00000 32 2S 0.00000 0.00008 0.10159 -0.00003 0.00000 33 2PX 0.00000 -0.17346 0.14708 0.00001 0.00000 34 2PY 0.17874 0.00000 0.00000 0.00000 0.16743 35 2PZ 0.00000 0.00005 0.00032 0.28478 0.00000 36 3S 0.00000 -0.00401 0.12764 0.00003 0.00000 37 3PX 0.00000 -0.07229 0.06723 -0.00003 0.00000 38 3PY 0.06055 0.00000 0.00000 0.00000 0.10316 39 3PZ 0.00000 0.00003 0.00013 0.12950 0.00000 40 4XX 0.00000 0.00575 0.00365 -0.00002 0.00000 41 4YY 0.00000 -0.00224 -0.01734 0.00000 0.00000 42 4ZZ 0.00000 -0.00745 0.00938 0.00003 0.00000 43 4XY -0.01002 0.00000 0.00000 0.00000 0.00163 44 4XZ 0.00000 0.00002 0.00000 0.01131 0.00000 45 4YZ -0.00001 0.00000 0.00000 0.00000 -0.00001 46 4 C 1S -0.08580 0.00498 0.06742 0.00000 0.01228 47 2S 0.17547 -0.01074 -0.14136 0.00000 -0.02507 48 2PX 0.12309 -0.09097 -0.08559 -0.00012 0.28696 49 2PY 0.01733 -0.19207 -0.08409 0.00020 0.02792 50 2PZ 0.00000 0.00012 0.00010 0.12311 0.00000 51 3S 0.14639 -0.02224 -0.13750 -0.00002 -0.03683 52 3PX 0.04883 -0.03188 -0.04759 -0.00004 0.07635 53 3PY 0.01714 -0.06605 -0.03744 0.00010 0.00937 54 3PZ 0.00000 0.00004 0.00004 0.06024 0.00000 55 4XX -0.00604 -0.00227 0.00920 0.00000 -0.00353 56 4YY 0.00457 -0.00244 -0.00640 -0.00001 0.00955 57 4ZZ -0.00719 -0.00029 0.00533 0.00001 0.00049 58 4XY 0.00369 0.00058 -0.01234 0.00000 0.00052 59 4XZ 0.00000 0.00000 0.00001 -0.00021 0.00000 60 4YZ -0.00001 0.00000 0.00000 -0.00624 -0.00001 61 5 C 1S 0.08580 0.00498 -0.06742 0.00000 0.01228 62 2S -0.17547 -0.01074 0.14136 0.00000 -0.02507 63 2PX 0.12309 0.09097 -0.08559 0.00012 -0.28696 64 2PY -0.01733 -0.19207 0.08409 0.00020 0.02792 65 2PZ 0.00000 0.00012 -0.00010 0.12311 0.00000 66 3S -0.14639 -0.02224 0.13750 -0.00002 -0.03683 67 3PX 0.04883 0.03188 -0.04759 0.00004 -0.07635 68 3PY -0.01714 -0.06605 0.03744 0.00010 0.00937 69 3PZ 0.00000 0.00004 -0.00004 0.06024 0.00000 70 4XX 0.00604 -0.00227 -0.00920 0.00000 -0.00353 71 4YY -0.00457 -0.00244 0.00640 -0.00001 0.00955 72 4ZZ 0.00719 -0.00029 -0.00533 0.00001 0.00049 73 4XY 0.00369 -0.00058 -0.01234 0.00000 -0.00052 74 4XZ 0.00000 0.00000 0.00001 0.00021 0.00000 75 4YZ 0.00001 0.00000 0.00000 -0.00624 -0.00001 76 6 C 1S 0.00000 0.00057 0.04960 0.00001 0.00000 77 2S 0.00000 0.00008 -0.10159 -0.00003 0.00000 78 2PX 0.00000 0.17347 0.14708 -0.00002 0.00000 79 2PY -0.17874 0.00000 0.00000 0.00000 0.16743 80 2PZ 0.00000 0.00005 -0.00032 0.28478 0.00000 81 3S 0.00000 -0.00401 -0.12764 0.00003 0.00000 82 3PX 0.00000 0.07229 0.06723 0.00003 0.00000 83 3PY -0.06055 0.00000 0.00000 0.00000 0.10316 84 3PZ 0.00000 0.00003 -0.00012 0.12950 0.00000 85 4XX 0.00000 0.00575 -0.00365 -0.00002 0.00000 86 4YY 0.00000 -0.00224 0.01734 0.00000 0.00000 87 4ZZ 0.00000 -0.00745 -0.00938 0.00003 0.00000 88 4XY -0.01002 0.00000 0.00000 0.00000 -0.00163 89 4XZ 0.00000 -0.00002 0.00000 -0.01131 0.00000 90 4YZ 0.00001 0.00000 0.00000 0.00000 -0.00001 91 7 H 1S 0.10701 -0.11502 0.13361 0.00003 -0.09023 92 2S 0.04719 -0.07627 0.08265 0.00001 -0.08474 93 8 H 1S -0.10701 -0.11502 -0.13361 0.00003 -0.09023 94 2S -0.04719 -0.07627 -0.08265 0.00001 -0.08474 95 9 H 1S 0.00000 -0.05722 0.09675 0.13549 0.00000 96 2S 0.00000 -0.03837 0.05817 0.10560 0.00000 97 10 H 1S 0.00000 -0.05740 0.09659 -0.13530 0.00000 98 2S 0.00000 -0.03847 0.05804 -0.10543 0.00000 99 11 H 1S 0.10701 -0.11502 -0.13361 0.00003 0.09023 100 2S 0.04719 -0.07627 -0.08265 0.00001 0.08474 101 12 H 1S -0.10701 -0.11502 0.13361 0.00003 0.09023 102 2S -0.04719 -0.07627 0.08265 0.00001 0.08474 103 13 H 1S 0.00000 -0.05722 -0.09675 0.13549 0.00000 104 2S 0.00000 -0.03837 -0.05817 0.10560 0.00000 105 14 H 1S 0.00000 -0.05740 -0.09659 -0.13530 0.00000 106 2S 0.00000 -0.03847 -0.05804 -0.10543 0.00000 16 17 18 19 20 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.40529 -0.40188 -0.37860 -0.34246 -0.30776 1 1 C 1S 0.00006 -0.01851 -0.01058 -0.00277 -0.00607 2 2S -0.00011 0.04263 0.03079 0.00686 0.01868 3 2PX 0.00004 -0.01284 0.00176 0.26284 -0.02432 4 2PY -0.00001 0.24581 0.18276 -0.03126 0.22422 5 2PZ -0.05975 0.00023 0.00002 -0.00007 0.00017 6 3S -0.00021 0.06641 -0.01304 -0.01792 0.00068 7 3PX -0.00003 -0.02342 0.00898 0.09842 -0.01939 8 3PY 0.00001 0.08820 0.00336 -0.01919 0.06817 9 3PZ -0.03571 0.00010 -0.00004 -0.00005 0.00008 10 4XX 0.00002 0.00278 -0.00745 0.00784 0.00262 11 4YY -0.00001 -0.00766 0.00354 -0.01399 -0.00752 12 4ZZ 0.00000 -0.00031 0.00009 0.00099 0.00054 13 4XY -0.00001 -0.00306 -0.01249 -0.00381 -0.02028 14 4XZ 0.00730 0.00000 0.00000 0.00000 -0.00002 15 4YZ -0.00578 0.00000 -0.00001 -0.00001 0.00000 16 2 C 1S -0.00006 -0.01851 0.01058 -0.00277 0.00607 17 2S 0.00011 0.04263 -0.03079 0.00686 -0.01868 18 2PX 0.00004 0.01284 0.00176 -0.26284 -0.02431 19 2PY 0.00001 0.24581 -0.18275 -0.03127 -0.22422 20 2PZ 0.05975 0.00023 -0.00002 -0.00007 -0.00018 21 3S 0.00021 0.06641 0.01304 -0.01792 -0.00068 22 3PX -0.00003 0.02342 0.00898 -0.09842 -0.01939 23 3PY -0.00001 0.08820 -0.00336 -0.01919 -0.06817 24 3PZ 0.03571 0.00010 0.00004 -0.00005 -0.00008 25 4XX -0.00002 0.00278 0.00745 0.00784 -0.00262 26 4YY 0.00001 -0.00766 -0.00354 -0.01399 0.00752 27 4ZZ 0.00000 -0.00031 -0.00009 0.00099 -0.00054 28 4XY -0.00001 0.00306 -0.01249 0.00381 -0.02028 29 4XZ 0.00730 0.00000 0.00000 0.00000 -0.00002 30 4YZ 0.00578 0.00000 0.00001 -0.00001 0.00000 31 3 C 1S 0.00001 0.00000 0.02968 0.00344 0.00000 32 2S -0.00002 0.00000 -0.05811 -0.01708 0.00000 33 2PX -0.00052 0.00000 0.29442 0.23281 0.00000 34 2PY 0.00000 -0.22721 0.00000 0.00000 0.27506 35 2PZ 0.31682 0.00000 0.00041 -0.00001 0.00000 36 3S -0.00001 0.00000 -0.18734 0.00406 0.00000 37 3PX -0.00020 0.00000 0.17532 0.09732 0.00000 38 3PY 0.00000 -0.07446 0.00000 0.00000 0.14628 39 3PZ 0.13269 0.00000 0.00022 -0.00001 0.00000 40 4XX -0.00003 0.00000 0.00111 0.01188 0.00000 41 4YY 0.00002 0.00000 -0.00546 -0.01666 0.00000 42 4ZZ 0.00002 0.00000 0.01193 0.01074 0.00000 43 4XY 0.00000 0.01283 0.00000 0.00000 -0.01157 44 4XZ 0.01686 0.00000 -0.00001 -0.00002 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00006 0.01851 0.01058 -0.00277 -0.00607 47 2S 0.00011 -0.04263 -0.03079 0.00686 0.01868 48 2PX 0.00004 -0.01284 0.00176 -0.26284 0.02432 49 2PY -0.00001 0.24581 0.18276 0.03127 -0.22422 50 2PZ 0.05975 -0.00023 -0.00002 -0.00007 0.00018 51 3S 0.00021 -0.06641 0.01304 -0.01792 0.00068 52 3PX -0.00003 -0.02342 0.00898 -0.09842 0.01939 53 3PY 0.00001 0.08820 0.00336 0.01919 -0.06817 54 3PZ 0.03571 -0.00010 0.00004 -0.00005 0.00008 55 4XX -0.00002 -0.00278 0.00745 0.00784 0.00262 56 4YY 0.00001 0.00766 -0.00354 -0.01399 -0.00752 57 4ZZ 0.00000 0.00031 -0.00009 0.00099 0.00054 58 4XY 0.00001 0.00306 0.01249 -0.00381 -0.02028 59 4XZ 0.00730 0.00000 0.00000 0.00000 0.00002 60 4YZ -0.00578 0.00000 -0.00001 0.00001 0.00000 61 5 C 1S 0.00006 0.01851 -0.01058 -0.00277 0.00607 62 2S -0.00011 -0.04263 0.03079 0.00686 -0.01868 63 2PX 0.00004 0.01284 0.00176 0.26284 0.02431 64 2PY 0.00001 0.24581 -0.18275 0.03127 0.22422 65 2PZ -0.05975 -0.00023 0.00002 -0.00007 -0.00017 66 3S -0.00021 -0.06641 -0.01304 -0.01792 -0.00068 67 3PX -0.00003 0.02342 0.00898 0.09842 0.01939 68 3PY -0.00001 0.08820 -0.00336 0.01919 0.06817 69 3PZ -0.03571 -0.00010 -0.00004 -0.00005 -0.00008 70 4XX 0.00002 -0.00278 -0.00745 0.00784 -0.00262 71 4YY -0.00001 0.00766 0.00354 -0.01399 0.00752 72 4ZZ 0.00000 0.00031 0.00009 0.00099 -0.00054 73 4XY 0.00001 -0.00306 0.01249 0.00381 -0.02028 74 4XZ 0.00730 0.00000 0.00000 0.00000 0.00002 75 4YZ 0.00578 0.00000 0.00001 0.00001 0.00000 76 6 C 1S -0.00001 0.00000 -0.02968 0.00344 0.00000 77 2S 0.00002 0.00000 0.05811 -0.01708 0.00000 78 2PX -0.00052 0.00000 0.29442 -0.23281 0.00000 79 2PY 0.00000 -0.22721 0.00000 0.00000 -0.27506 80 2PZ -0.31682 0.00000 -0.00041 -0.00001 0.00000 81 3S 0.00001 0.00000 0.18734 0.00406 0.00000 82 3PX -0.00020 0.00000 0.17532 -0.09732 0.00000 83 3PY 0.00000 -0.07446 0.00000 0.00000 -0.14628 84 3PZ -0.13269 0.00000 -0.00022 -0.00001 0.00000 85 4XX 0.00003 0.00000 -0.00111 0.01188 0.00000 86 4YY -0.00002 0.00000 0.00546 -0.01666 0.00000 87 4ZZ -0.00002 0.00000 -0.01193 0.01074 0.00000 88 4XY 0.00000 -0.01283 0.00000 0.00000 -0.01157 89 4XZ 0.01686 0.00000 -0.00001 0.00002 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00005 -0.10986 -0.09697 -0.07791 -0.14454 92 2S -0.00002 -0.10771 -0.11256 -0.08139 -0.17039 93 8 H 1S 0.00005 -0.10986 0.09697 -0.07790 0.14454 94 2S 0.00002 -0.10771 0.11256 -0.08139 0.17039 95 9 H 1S 0.16053 0.00000 0.09013 0.10001 0.00000 96 2S 0.14036 0.00000 0.08585 0.09808 0.00000 97 10 H 1S -0.16073 0.00000 0.08999 0.10028 0.00000 98 2S -0.14054 0.00000 0.08573 0.09835 0.00000 99 11 H 1S 0.00005 0.10986 0.09697 -0.07791 -0.14454 100 2S 0.00002 0.10771 0.11256 -0.08139 -0.17039 101 12 H 1S -0.00005 0.10986 -0.09697 -0.07791 0.14454 102 2S -0.00002 0.10771 -0.11256 -0.08139 0.17039 103 13 H 1S -0.16053 0.00000 -0.09013 0.10001 0.00000 104 2S -0.14036 0.00000 -0.08585 0.09808 0.00000 105 14 H 1S 0.16073 0.00000 -0.08999 0.10028 0.00000 106 2S 0.14054 0.00000 -0.08573 0.09835 0.00000 21 22 23 24 25 (A)--O (A)--O (A)--V (A)--V (A)--V EIGENVALUES -- -0.25292 -0.22606 0.02545 0.04231 0.09805 1 1 C 1S 0.00002 -0.00002 0.00002 -0.00002 -0.03523 2 2S -0.00005 0.00005 -0.00007 0.00006 0.08651 3 2PX 0.00003 -0.00001 0.00005 -0.00007 -0.05402 4 2PY -0.00027 -0.00007 -0.00026 -0.00009 -0.10280 5 2PZ 0.29333 0.25160 0.30569 0.29238 -0.00002 6 3S -0.00009 0.00003 -0.00005 0.00003 0.37571 7 3PX 0.00005 -0.00003 0.00037 -0.00018 -0.12528 8 3PY -0.00016 -0.00009 -0.00040 -0.00004 -0.28215 9 3PZ 0.20513 0.19193 0.45349 0.36730 -0.00011 10 4XX 0.00000 0.00001 0.00000 0.00001 0.00737 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.00589 12 4ZZ 0.00000 -0.00001 0.00000 -0.00001 -0.00304 13 4XY -0.00001 -0.00001 0.00002 0.00000 -0.01253 14 4XZ 0.01114 0.01523 -0.01867 -0.01474 -0.00001 15 4YZ -0.00163 -0.00246 -0.00133 0.00016 -0.00001 16 2 C 1S 0.00002 -0.00002 -0.00003 0.00002 -0.03523 17 2S -0.00005 0.00005 0.00007 -0.00006 0.08651 18 2PX -0.00003 0.00001 0.00005 -0.00007 0.05402 19 2PY -0.00028 -0.00007 0.00026 0.00009 -0.10280 20 2PZ 0.29333 0.25160 -0.30569 -0.29238 -0.00002 21 3S -0.00008 0.00003 0.00005 -0.00003 0.37571 22 3PX -0.00005 0.00003 0.00037 -0.00019 0.12528 23 3PY -0.00016 -0.00009 0.00040 0.00004 -0.28215 24 3PZ 0.20513 0.19193 -0.45349 -0.36730 -0.00011 25 4XX 0.00000 0.00001 0.00000 -0.00001 0.00737 26 4YY 0.00000 0.00000 0.00000 0.00000 -0.00589 27 4ZZ 0.00000 -0.00001 0.00000 0.00001 -0.00304 28 4XY 0.00001 0.00001 0.00002 0.00000 0.01253 29 4XZ -0.01114 -0.01523 -0.01867 -0.01474 0.00001 30 4YZ -0.00163 -0.00246 0.00133 -0.00016 -0.00001 31 3 C 1S 0.00000 0.00000 0.00000 0.00003 -0.06304 32 2S 0.00000 -0.00001 0.00000 -0.00006 0.07703 33 2PX 0.00000 0.00004 0.00000 -0.00002 0.10559 34 2PY 0.00008 0.00000 -0.00002 0.00000 0.00000 35 2PZ 0.00000 -0.14067 0.00000 -0.02019 -0.00011 36 3S 0.00000 0.00000 0.00000 -0.00025 0.96973 37 3PX 0.00000 -0.00005 0.00000 -0.00025 0.22597 38 3PY 0.00000 0.00000 0.00034 0.00000 0.00000 39 3PZ 0.00000 -0.05727 0.00000 -0.13742 -0.00035 40 4XX 0.00000 0.00002 0.00000 -0.00002 -0.01668 41 4YY 0.00000 0.00002 0.00000 -0.00004 0.00819 42 4ZZ 0.00000 -0.00005 0.00000 0.00007 -0.00815 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.02477 0.00000 0.02861 0.00001 45 4YZ -0.01609 0.00000 0.02948 0.00000 0.00000 46 4 C 1S -0.00002 -0.00002 0.00003 0.00002 -0.03523 47 2S 0.00005 0.00005 -0.00007 -0.00006 0.08651 48 2PX 0.00003 0.00001 -0.00005 -0.00007 0.05402 49 2PY -0.00028 0.00007 0.00026 -0.00009 0.10280 50 2PZ -0.29333 0.25160 0.30569 -0.29238 -0.00002 51 3S 0.00008 0.00003 -0.00005 -0.00003 0.37571 52 3PX 0.00005 0.00003 -0.00037 -0.00019 0.12528 53 3PY -0.00016 0.00009 0.00040 -0.00004 0.28215 54 3PZ -0.20513 0.19193 0.45349 -0.36730 -0.00011 55 4XX 0.00000 0.00001 0.00000 -0.00001 0.00737 56 4YY 0.00000 0.00000 0.00000 0.00000 -0.00589 57 4ZZ 0.00000 -0.00001 0.00000 0.00001 -0.00304 58 4XY 0.00001 -0.00001 0.00002 0.00000 -0.01253 59 4XZ 0.01114 -0.01523 0.01867 -0.01474 0.00001 60 4YZ -0.00163 0.00246 0.00133 0.00016 0.00001 61 5 C 1S -0.00002 -0.00002 -0.00002 -0.00002 -0.03523 62 2S 0.00005 0.00005 0.00007 0.00006 0.08651 63 2PX -0.00003 -0.00001 -0.00005 -0.00007 -0.05402 64 2PY -0.00027 0.00007 -0.00026 0.00009 0.10280 65 2PZ -0.29333 0.25160 -0.30569 0.29238 -0.00002 66 3S 0.00009 0.00003 0.00005 0.00003 0.37571 67 3PX -0.00005 -0.00003 -0.00037 -0.00018 -0.12528 68 3PY -0.00016 0.00009 -0.00040 0.00004 0.28215 69 3PZ -0.20513 0.19193 -0.45349 0.36730 -0.00011 70 4XX 0.00000 0.00001 0.00000 0.00001 0.00737 71 4YY 0.00000 0.00000 0.00000 0.00000 -0.00589 72 4ZZ 0.00000 -0.00001 0.00000 -0.00001 -0.00304 73 4XY -0.00001 0.00001 0.00002 0.00000 0.01253 74 4XZ -0.01114 0.01523 0.01867 -0.01474 -0.00001 75 4YZ -0.00163 0.00246 -0.00133 -0.00016 0.00001 76 6 C 1S 0.00000 0.00000 0.00000 -0.00003 -0.06304 77 2S 0.00000 -0.00001 0.00000 0.00006 0.07703 78 2PX 0.00000 -0.00005 0.00000 -0.00002 -0.10559 79 2PY 0.00008 0.00000 0.00003 0.00000 0.00000 80 2PZ 0.00000 -0.14067 0.00000 0.02019 -0.00011 81 3S 0.00000 0.00000 0.00000 0.00024 0.96973 82 3PX 0.00000 0.00005 0.00000 -0.00024 -0.22597 83 3PY 0.00000 0.00000 -0.00034 0.00000 0.00000 84 3PZ 0.00000 -0.05727 0.00000 0.13742 -0.00035 85 4XX 0.00000 0.00002 0.00000 0.00002 -0.01668 86 4YY 0.00000 0.00002 0.00000 0.00004 0.00819 87 4ZZ 0.00000 -0.00005 0.00000 -0.00006 -0.00815 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.02477 0.00000 0.02861 -0.00001 90 4YZ -0.01609 0.00000 -0.02948 0.00000 0.00000 91 7 H 1S 0.00003 -0.00003 0.00003 -0.00003 -0.04239 92 2S 0.00005 -0.00004 0.00016 -0.00006 -0.68559 93 8 H 1S 0.00003 -0.00003 -0.00003 0.00003 -0.04239 94 2S 0.00005 -0.00004 -0.00016 0.00006 -0.68559 95 9 H 1S 0.00000 -0.12109 0.00000 0.11805 -0.02725 96 2S 0.00000 -0.16803 0.00000 0.36497 -0.61193 97 10 H 1S 0.00000 0.12096 0.00000 -0.11788 -0.02741 98 2S 0.00000 0.16791 0.00000 -0.36389 -0.61338 99 11 H 1S -0.00003 -0.00003 0.00003 0.00003 -0.04239 100 2S -0.00005 -0.00004 0.00016 0.00006 -0.68559 101 12 H 1S -0.00003 -0.00003 -0.00003 -0.00003 -0.04239 102 2S -0.00005 -0.00004 -0.00016 -0.00006 -0.68559 103 13 H 1S 0.00000 -0.12109 0.00000 -0.11805 -0.02725 104 2S 0.00000 -0.16803 0.00000 -0.36496 -0.61194 105 14 H 1S 0.00000 0.12096 0.00000 0.11788 -0.02740 106 2S 0.00000 0.16791 0.00000 0.36390 -0.61337 26 27 28 29 30 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.13559 0.14484 0.15502 0.17018 0.17835 1 1 C 1S 0.00940 -0.03019 0.04426 -0.00019 -0.08454 2 2S -0.03437 0.02979 -0.02716 0.00022 0.12311 3 2PX 0.06215 -0.08181 0.10291 -0.00043 -0.04553 4 2PY 0.05087 -0.20387 0.04144 -0.00021 -0.05767 5 2PZ 0.00016 -0.00012 -0.00006 -0.02647 0.00004 6 3S -0.12075 0.71608 -0.83611 0.00359 1.44936 7 3PX -0.01555 -0.30025 0.39788 -0.00185 -0.05788 8 3PY 0.32233 -0.41888 0.05254 -0.00035 -0.35286 9 3PZ 0.00027 -0.00020 -0.00060 -0.18685 0.00002 10 4XX -0.01112 -0.00041 0.00241 0.00000 -0.01336 11 4YY 0.00319 -0.00011 0.01690 -0.00006 0.00722 12 4ZZ 0.00455 -0.00342 -0.00231 0.00002 -0.00390 13 4XY -0.00043 -0.01247 -0.00285 0.00002 0.00271 14 4XZ 0.00000 -0.00001 -0.00001 -0.00138 0.00000 15 4YZ 0.00000 0.00000 0.00007 0.01835 0.00001 16 2 C 1S -0.00940 -0.03019 0.04426 -0.00019 0.08454 17 2S 0.03437 0.02979 -0.02716 0.00022 -0.12310 18 2PX 0.06215 0.08181 -0.10291 0.00043 -0.04553 19 2PY -0.05087 -0.20387 0.04144 -0.00021 0.05767 20 2PZ -0.00016 -0.00012 -0.00007 -0.02647 -0.00004 21 3S 0.12076 0.71608 -0.83610 0.00356 -1.44935 22 3PX -0.01555 0.30026 -0.39788 0.00185 -0.05788 23 3PY -0.32234 -0.41888 0.05254 -0.00033 0.35287 24 3PZ -0.00027 -0.00021 -0.00061 -0.18685 -0.00002 25 4XX 0.01112 -0.00041 0.00241 0.00000 0.01336 26 4YY -0.00319 -0.00011 0.01690 -0.00006 -0.00722 27 4ZZ -0.00455 -0.00342 -0.00231 0.00002 0.00390 28 4XY -0.00043 0.01247 0.00285 -0.00002 0.00271 29 4XZ 0.00000 0.00001 0.00001 0.00138 0.00000 30 4YZ 0.00000 0.00000 0.00007 0.01835 -0.00001 31 3 C 1S -0.07482 0.00000 -0.09423 0.00030 0.00000 32 2S 0.05267 0.00000 0.10300 -0.00036 0.00000 33 2PX 0.22596 0.00000 0.06144 -0.00031 0.00000 34 2PY 0.00000 -0.05838 0.00000 0.00000 -0.12183 35 2PZ -0.00001 0.00000 0.00115 0.31045 0.00000 36 3S 1.57257 0.00000 1.66137 -0.00540 0.00000 37 3PX 0.50277 0.00000 0.29918 -0.00166 0.00001 38 3PY 0.00000 0.09015 0.00000 0.00000 -0.58816 39 3PZ -0.00010 0.00000 0.00359 1.00901 0.00000 40 4XX -0.00692 0.00000 0.00543 -0.00002 0.00000 41 4YY 0.00184 0.00000 -0.01718 0.00006 0.00000 42 4ZZ -0.01445 0.00000 -0.00725 0.00000 0.00000 43 4XY 0.00000 -0.01010 0.00000 0.00000 -0.01959 44 4XZ 0.00002 0.00000 -0.00003 -0.00727 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00940 0.03019 0.04426 -0.00019 -0.08454 47 2S 0.03437 -0.02979 -0.02716 0.00022 0.12310 48 2PX 0.06215 -0.08181 -0.10291 0.00043 0.04553 49 2PY 0.05087 -0.20387 -0.04144 0.00021 0.05767 50 2PZ -0.00016 0.00012 -0.00007 -0.02647 0.00004 51 3S 0.12075 -0.71609 -0.83610 0.00356 1.44935 52 3PX -0.01555 -0.30026 -0.39788 0.00185 0.05788 53 3PY 0.32233 -0.41888 -0.05254 0.00033 0.35286 54 3PZ -0.00027 0.00021 -0.00061 -0.18685 0.00002 55 4XX 0.01112 0.00041 0.00241 0.00000 -0.01336 56 4YY -0.00319 0.00011 0.01690 -0.00006 0.00722 57 4ZZ -0.00455 0.00342 -0.00231 0.00002 -0.00390 58 4XY 0.00043 0.01247 -0.00285 0.00002 0.00271 59 4XZ 0.00000 -0.00001 0.00001 0.00138 0.00000 60 4YZ 0.00000 0.00000 -0.00007 -0.01835 -0.00001 61 5 C 1S 0.00940 0.03019 0.04426 -0.00019 0.08454 62 2S -0.03437 -0.02979 -0.02716 0.00022 -0.12310 63 2PX 0.06215 0.08181 0.10291 -0.00043 0.04553 64 2PY -0.05087 -0.20387 -0.04144 0.00021 -0.05767 65 2PZ 0.00016 0.00012 -0.00006 -0.02647 -0.00004 66 3S -0.12076 -0.71608 -0.83610 0.00359 -1.44935 67 3PX -0.01555 0.30026 0.39788 -0.00185 0.05788 68 3PY -0.32234 -0.41888 -0.05254 0.00035 -0.35286 69 3PZ 0.00027 0.00020 -0.00060 -0.18685 -0.00002 70 4XX -0.01112 0.00041 0.00241 0.00000 0.01336 71 4YY 0.00319 0.00011 0.01690 -0.00006 -0.00722 72 4ZZ 0.00455 0.00342 -0.00231 0.00002 0.00390 73 4XY 0.00043 -0.01247 0.00285 -0.00002 0.00271 74 4XZ 0.00000 0.00001 -0.00001 -0.00138 0.00000 75 4YZ 0.00000 0.00000 -0.00007 -0.01835 0.00001 76 6 C 1S 0.07482 0.00000 -0.09423 0.00030 0.00000 77 2S -0.05267 0.00000 0.10300 -0.00036 0.00000 78 2PX 0.22596 0.00000 -0.06144 0.00031 0.00000 79 2PY 0.00000 -0.05838 0.00000 0.00000 0.12183 80 2PZ 0.00002 0.00000 0.00114 0.31045 0.00000 81 3S -1.57257 0.00001 1.66137 -0.00541 0.00000 82 3PX 0.50277 0.00000 -0.29918 0.00165 0.00000 83 3PY 0.00000 0.09015 0.00000 0.00000 0.58816 84 3PZ 0.00011 0.00000 0.00358 1.00901 0.00000 85 4XX 0.00692 0.00000 0.00543 -0.00002 0.00000 86 4YY -0.00184 0.00000 -0.01718 0.00006 0.00000 87 4ZZ 0.01445 0.00000 -0.00725 0.00000 0.00000 88 4XY 0.00000 0.01010 0.00000 0.00000 -0.01959 89 4XZ 0.00002 0.00000 0.00003 0.00727 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00262 -0.04401 0.03993 -0.00011 -0.01248 92 2S 0.37628 -1.03270 0.66040 -0.00313 -0.97105 93 8 H 1S 0.00261 -0.04401 0.03993 -0.00011 0.01248 94 2S -0.37628 -1.03270 0.66040 -0.00310 0.97106 95 9 H 1S -0.03299 0.00000 -0.00710 -0.04786 0.00000 96 2S -0.95728 0.00000 -0.75471 -1.06710 0.00000 97 10 H 1S -0.03313 0.00000 -0.00672 0.04786 0.00000 98 2S -0.95885 0.00000 -0.74746 1.07134 0.00000 99 11 H 1S 0.00262 0.04401 0.03993 -0.00011 -0.01248 100 2S -0.37628 1.03270 0.66040 -0.00310 -0.97105 101 12 H 1S -0.00261 0.04401 0.03993 -0.00011 0.01248 102 2S 0.37628 1.03270 0.66040 -0.00313 0.97105 103 13 H 1S 0.03299 0.00000 -0.00710 -0.04786 0.00000 104 2S 0.95728 0.00000 -0.75471 -1.06709 0.00000 105 14 H 1S 0.03313 0.00000 -0.00672 0.04786 0.00000 106 2S 0.95886 -0.00001 -0.74746 1.07134 0.00000 31 32 33 34 35 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.18755 0.19434 0.22634 0.24913 0.29680 1 1 C 1S -0.06008 -0.00047 -0.03908 -0.04738 0.04923 2 2S 0.11520 0.00095 0.07411 0.04431 -0.06046 3 2PX -0.07783 -0.00056 -0.01366 -0.17663 -0.04910 4 2PY -0.08268 -0.00067 0.16030 0.12534 -0.24891 5 2PZ 0.00068 -0.08785 0.00011 0.00012 -0.00022 6 3S 0.47347 0.00335 0.68242 1.18564 -1.18675 7 3PX -0.39509 -0.00317 -0.25467 -0.55875 -0.67516 8 3PY -0.79290 -0.00666 0.70518 0.35901 -1.13028 9 3PZ 0.00288 -0.44382 0.00034 0.00035 -0.00078 10 4XX -0.00793 -0.00007 0.01867 -0.01015 0.01043 11 4YY -0.01159 -0.00009 -0.01532 0.00485 -0.00701 12 4ZZ 0.00439 0.00004 -0.00277 0.00177 -0.00075 13 4XY 0.00699 0.00006 0.01858 0.02717 0.01336 14 4XZ -0.00003 0.00330 -0.00001 0.00004 0.00001 15 4YZ -0.00009 0.01075 -0.00002 0.00000 -0.00001 16 2 C 1S 0.06008 0.00047 -0.03908 -0.04738 -0.04923 17 2S -0.11520 -0.00096 0.07411 0.04431 0.06046 18 2PX -0.07783 -0.00056 0.01366 0.17663 -0.04910 19 2PY 0.08268 0.00067 0.16029 0.12534 0.24891 20 2PZ -0.00067 0.08785 0.00011 0.00012 0.00022 21 3S -0.47347 -0.00337 0.68243 1.18564 1.18676 22 3PX -0.39509 -0.00318 0.25468 0.55875 -0.67515 23 3PY 0.79290 0.00665 0.70517 0.35898 1.13029 24 3PZ -0.00287 0.44382 0.00035 0.00036 0.00078 25 4XX 0.00793 0.00007 0.01867 -0.01015 -0.01043 26 4YY 0.01159 0.00009 -0.01532 0.00485 0.00701 27 4ZZ -0.00439 -0.00004 -0.00277 0.00177 0.00075 28 4XY 0.00699 0.00006 -0.01858 -0.02717 0.01336 29 4XZ -0.00003 0.00330 0.00001 -0.00004 0.00001 30 4YZ 0.00009 -0.01075 -0.00002 0.00000 0.00001 31 3 C 1S -0.05396 -0.00035 0.06837 0.00000 0.00000 32 2S 0.14422 0.00109 -0.07331 0.00000 0.00000 33 2PX -0.04203 -0.00018 0.24959 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.30490 0.07816 35 2PZ 0.00253 -0.33718 0.00018 0.00000 0.00000 36 3S 0.20613 -0.00012 -1.18394 0.00001 -0.00001 37 3PX 0.50151 0.00495 1.21790 -0.00001 0.00001 38 3PY 0.00000 0.00000 0.00000 1.39245 0.92007 39 3PZ 0.00815 -1.05718 0.00061 0.00000 0.00000 40 4XX 0.00212 0.00002 0.01424 0.00000 0.00000 41 4YY -0.01494 -0.00010 0.01486 0.00000 0.00000 42 4ZZ 0.00394 0.00002 -0.01702 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.02841 0.03567 44 4XZ 0.00004 -0.00535 0.00004 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 46 4 C 1S 0.06008 0.00047 -0.03908 0.04738 0.04923 47 2S -0.11520 -0.00096 0.07411 -0.04431 -0.06046 48 2PX -0.07783 -0.00056 0.01366 -0.17663 0.04910 49 2PY -0.08268 -0.00067 -0.16030 0.12534 0.24891 50 2PZ -0.00067 0.08785 0.00011 -0.00012 -0.00022 51 3S -0.47348 -0.00337 0.68242 -1.18564 -1.18676 52 3PX -0.39509 -0.00319 0.25467 -0.55875 0.67516 53 3PY -0.79291 -0.00665 -0.70518 0.35900 1.13028 54 3PZ -0.00288 0.44382 0.00035 -0.00036 -0.00078 55 4XX 0.00793 0.00007 0.01867 0.01015 0.01043 56 4YY 0.01159 0.00009 -0.01532 -0.00485 -0.00701 57 4ZZ -0.00439 -0.00004 -0.00277 -0.00177 -0.00075 58 4XY -0.00699 -0.00006 0.01858 -0.02717 0.01336 59 4XZ -0.00003 0.00330 0.00001 0.00004 -0.00001 60 4YZ -0.00009 0.01075 0.00002 0.00000 0.00001 61 5 C 1S -0.06008 -0.00047 -0.03908 0.04738 -0.04923 62 2S 0.11520 0.00095 0.07411 -0.04431 0.06046 63 2PX -0.07783 -0.00056 -0.01366 0.17663 0.04910 64 2PY 0.08268 0.00067 -0.16029 0.12534 -0.24891 65 2PZ 0.00068 -0.08785 0.00011 -0.00012 0.00022 66 3S 0.47347 0.00335 0.68243 -1.18565 1.18676 67 3PX -0.39509 -0.00317 -0.25467 0.55875 0.67516 68 3PY 0.79291 0.00666 -0.70517 0.35899 -1.13028 69 3PZ 0.00288 -0.44382 0.00034 -0.00035 0.00077 70 4XX -0.00793 -0.00007 0.01867 0.01015 -0.01043 71 4YY -0.01159 -0.00009 -0.01532 -0.00485 0.00701 72 4ZZ 0.00439 0.00004 -0.00277 -0.00177 0.00075 73 4XY -0.00699 -0.00006 -0.01858 0.02717 0.01336 74 4XZ -0.00003 0.00330 -0.00001 -0.00004 -0.00001 75 4YZ 0.00009 -0.01075 0.00002 0.00000 -0.00001 76 6 C 1S 0.05396 0.00034 0.06837 0.00000 0.00000 77 2S -0.14422 -0.00109 -0.07331 0.00000 0.00000 78 2PX -0.04203 -0.00017 -0.24959 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.30490 -0.07815 80 2PZ -0.00254 0.33718 0.00019 0.00000 0.00000 81 3S -0.20612 0.00015 -1.18394 -0.00001 0.00000 82 3PX 0.50151 0.00495 -1.21790 -0.00001 0.00000 83 3PY 0.00000 0.00000 0.00000 1.39245 -0.92007 84 3PZ -0.00818 1.05718 0.00063 0.00000 0.00000 85 4XX -0.00212 -0.00002 0.01424 0.00000 0.00000 86 4YY 0.01494 0.00010 0.01486 0.00000 0.00000 87 4ZZ -0.00394 -0.00002 -0.01702 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 -0.02841 0.03567 89 4XZ 0.00004 -0.00535 -0.00004 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 91 7 H 1S -0.05862 -0.00040 0.01191 0.08339 -0.00432 92 2S -1.19521 -0.00975 0.31159 -0.20375 -0.98449 93 8 H 1S 0.05862 0.00040 0.01191 0.08339 0.00432 94 2S 1.19521 0.00976 0.31158 -0.20377 0.98449 95 9 H 1S -0.01286 0.00295 -0.05060 0.00000 0.00000 96 2S -0.42662 1.03391 -0.41878 0.00000 0.00000 97 10 H 1S -0.01284 -0.00321 -0.05068 0.00000 0.00000 98 2S -0.41118 -1.03932 -0.41969 0.00000 0.00000 99 11 H 1S 0.05862 0.00040 0.01191 -0.08339 -0.00432 100 2S 1.19522 0.00976 0.31159 0.20376 -0.98449 101 12 H 1S -0.05862 -0.00040 0.01191 -0.08339 0.00432 102 2S -1.19521 -0.00976 0.31158 0.20376 0.98449 103 13 H 1S 0.01286 -0.00295 -0.05060 0.00000 0.00000 104 2S 0.42665 -1.03391 -0.41881 0.00000 0.00000 105 14 H 1S 0.01283 0.00321 -0.05068 0.00000 0.00000 106 2S 0.41115 1.03932 -0.41966 0.00000 0.00000 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.30375 0.46509 0.49397 0.52715 0.52844 1 1 C 1S 0.00694 -0.09584 -0.00167 -0.00926 0.00624 2 2S -0.00021 0.08596 0.05986 -0.24895 0.04052 3 2PX 0.16325 0.10017 0.27765 -0.18077 -0.17373 4 2PY -0.15591 0.08961 -0.14642 -0.01658 0.13429 5 2PZ 0.00009 -0.00014 -0.00013 -0.00440 0.00037 6 3S 0.08742 3.80879 0.17206 0.04402 -1.78962 7 3PX 1.00452 2.13926 -0.56672 0.19446 -2.74575 8 3PY -1.42305 1.52609 0.26793 -0.15649 0.78729 9 3PZ -0.00035 0.00089 0.00015 0.00283 0.00058 10 4XX -0.02613 -0.00234 0.03226 -0.04643 -0.00963 11 4YY 0.01433 0.02837 -0.03326 -0.02602 -0.02617 12 4ZZ 0.00380 -0.00358 0.00085 0.01284 0.01550 13 4XY 0.00795 -0.00317 0.03930 0.06502 0.01692 14 4XZ 0.00000 0.00000 0.00002 -0.00022 0.00001 15 4YZ 0.00000 0.00001 -0.00003 0.00015 -0.00005 16 2 C 1S -0.00694 0.09584 -0.00167 -0.00926 -0.00624 17 2S 0.00021 -0.08596 0.05986 -0.24894 -0.04053 18 2PX 0.16325 0.10018 -0.27764 0.18078 -0.17373 19 2PY 0.15591 -0.08961 -0.14642 -0.01658 -0.13429 20 2PZ -0.00009 0.00014 -0.00012 -0.00440 -0.00037 21 3S -0.08740 -3.80879 0.17201 0.04400 1.78961 22 3PX 1.00453 2.13925 0.56678 -0.19440 -2.74575 23 3PY 1.42305 -1.52610 0.26794 -0.15646 -0.78730 24 3PZ 0.00035 -0.00091 0.00015 0.00283 -0.00057 25 4XX 0.02613 0.00234 0.03226 -0.04643 0.00963 26 4YY -0.01433 -0.02837 -0.03326 -0.02602 0.02617 27 4ZZ -0.00380 0.00358 0.00085 0.01284 -0.01550 28 4XY 0.00795 -0.00317 -0.03930 -0.06502 0.01692 29 4XZ 0.00001 0.00000 -0.00002 0.00022 0.00001 30 4YZ 0.00000 -0.00001 -0.00003 0.00015 0.00005 31 3 C 1S 0.07799 -0.06186 0.00000 0.01469 0.00000 32 2S 0.01351 -0.00765 0.00000 -0.30608 0.00000 33 2PX 0.06183 0.02105 0.00000 0.52450 0.00001 34 2PY 0.00000 0.00000 0.38588 0.00001 -0.48328 35 2PZ 0.00020 0.00003 0.00000 -0.00165 0.00000 36 3S -2.55074 1.55390 0.00000 0.57011 0.00002 37 3PX 1.20266 -2.16745 -0.00001 -0.66754 -0.00001 38 3PY 0.00001 0.00000 -0.22504 0.00002 -1.57783 39 3PZ 0.00151 -0.00090 0.00000 0.00319 0.00000 40 4XX -0.00314 -0.04398 0.00000 0.00823 0.00000 41 4YY 0.03772 0.01334 0.00000 -0.04729 0.00000 42 4ZZ -0.01883 0.02285 0.00000 0.00691 0.00000 43 4XY 0.00000 0.00000 -0.05626 0.00000 -0.01209 44 4XZ 0.00005 -0.00005 0.00000 -0.00045 0.00000 45 4YZ 0.00000 0.00000 -0.00002 0.00000 -0.00006 46 4 C 1S -0.00694 0.09584 0.00167 -0.00926 0.00624 47 2S 0.00021 -0.08596 -0.05986 -0.24895 0.04052 48 2PX 0.16325 0.10017 0.27765 0.18077 0.17374 49 2PY -0.15591 0.08961 -0.14642 0.01658 -0.13429 50 2PZ -0.00009 0.00014 0.00013 -0.00440 0.00037 51 3S -0.08742 -3.80878 -0.17204 0.04404 -1.78962 52 3PX 1.00452 2.13925 -0.56675 -0.19447 2.74574 53 3PY -1.42305 1.52609 0.26795 0.15648 -0.78729 54 3PZ 0.00035 -0.00091 -0.00015 0.00283 0.00057 55 4XX 0.02613 0.00234 -0.03226 -0.04643 -0.00963 56 4YY -0.01433 -0.02837 0.03326 -0.02602 -0.02617 57 4ZZ -0.00380 0.00358 -0.00085 0.01284 0.01550 58 4XY -0.00795 0.00317 -0.03930 0.06502 0.01692 59 4XZ 0.00001 0.00000 0.00002 0.00022 -0.00001 60 4YZ 0.00000 0.00001 -0.00003 -0.00015 0.00005 61 5 C 1S 0.00694 -0.09584 0.00167 -0.00926 -0.00624 62 2S -0.00021 0.08596 -0.05986 -0.24894 -0.04053 63 2PX 0.16325 0.10017 -0.27765 -0.18078 0.17373 64 2PY 0.15591 -0.08961 -0.14642 0.01658 0.13429 65 2PZ 0.00009 -0.00014 0.00013 -0.00440 -0.00037 66 3S 0.08739 3.80879 -0.17203 0.04398 1.78960 67 3PX 1.00453 2.13925 0.56674 0.19439 2.74576 68 3PY 1.42306 -1.52609 0.26792 0.15647 0.78731 69 3PZ -0.00035 0.00089 -0.00015 0.00283 -0.00058 70 4XX -0.02613 -0.00234 -0.03226 -0.04643 0.00963 71 4YY 0.01433 0.02837 0.03326 -0.02602 0.02617 72 4ZZ 0.00380 -0.00358 -0.00085 0.01284 -0.01550 73 4XY -0.00795 0.00317 0.03930 -0.06502 0.01692 74 4XZ 0.00000 0.00000 -0.00002 -0.00022 -0.00001 75 4YZ 0.00000 -0.00001 -0.00003 -0.00015 -0.00005 76 6 C 1S -0.07799 0.06186 0.00000 0.01469 0.00000 77 2S -0.01351 0.00765 0.00000 -0.30608 0.00000 78 2PX 0.06183 0.02104 0.00000 -0.52451 -0.00001 79 2PY 0.00000 0.00000 0.38587 -0.00001 0.48329 80 2PZ -0.00020 -0.00004 0.00000 -0.00165 0.00000 81 3S 2.55075 -1.55389 0.00000 0.57012 0.00002 82 3PX 1.20266 -2.16745 -0.00001 0.66755 0.00001 83 3PY 0.00001 0.00000 -0.22506 -0.00002 1.57783 84 3PZ -0.00150 0.00090 0.00000 0.00319 0.00000 85 4XX 0.00314 0.04398 0.00000 0.00823 0.00000 86 4YY -0.03772 -0.01334 0.00000 -0.04729 0.00000 87 4ZZ 0.01883 -0.02285 0.00000 0.00691 0.00000 88 4XY 0.00000 0.00000 0.05626 0.00000 -0.01209 89 4XZ 0.00005 -0.00005 0.00000 0.00045 0.00000 90 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00006 91 7 H 1S 0.08652 -0.01806 0.04813 0.10464 -0.07582 92 2S -0.43208 0.78872 -0.06541 -0.21694 -0.15435 93 8 H 1S -0.08652 0.01806 0.04813 0.10464 0.07582 94 2S 0.43207 -0.78872 -0.06542 -0.21694 0.15435 95 9 H 1S -0.10005 0.02815 0.00000 0.11148 0.00000 96 2S -0.08190 0.38444 0.00000 -0.02055 0.00000 97 10 H 1S -0.10031 0.02784 0.00000 0.11535 0.00000 98 2S -0.08132 0.38509 0.00000 -0.01929 0.00000 99 11 H 1S -0.08652 0.01806 -0.04813 0.10464 -0.07582 100 2S 0.43208 -0.78872 0.06541 -0.21694 -0.15435 101 12 H 1S 0.08652 -0.01806 -0.04813 0.10464 0.07582 102 2S -0.43208 0.78872 0.06542 -0.21694 0.15435 103 13 H 1S 0.10005 -0.02814 0.00000 0.11149 0.00000 104 2S 0.08190 -0.38446 0.00000 -0.02055 0.00000 105 14 H 1S 0.10031 -0.02784 0.00000 0.11535 0.00000 106 2S 0.08132 -0.38508 0.00000 -0.01929 0.00000 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.53048 0.58389 0.59886 0.61386 0.62627 1 1 C 1S -0.00009 -0.02541 0.00013 0.03121 0.06169 2 2S -0.00267 -0.06563 0.00146 0.30708 -0.07638 3 2PX -0.00174 -0.25395 0.00083 0.18230 -0.33738 4 2PY -0.00028 0.28746 -0.00065 -0.07213 -0.01544 5 2PZ 0.46864 -0.00008 0.52164 -0.00237 0.00118 6 3S 0.00065 -0.07379 0.00005 0.02925 -0.69114 7 3PX 0.00191 0.43820 -0.00178 -0.39353 -1.32996 8 3PY -0.00161 -0.40790 0.00147 0.24856 0.59857 9 3PZ -0.31866 -0.00011 -0.51312 0.00258 -0.00102 10 4XX -0.00049 -0.02254 0.00029 0.06094 0.09015 11 4YY -0.00029 -0.04727 0.00033 0.08411 0.02842 12 4ZZ 0.00014 0.03309 -0.00016 -0.04317 -0.04848 13 4XY 0.00059 -0.03142 -0.00009 -0.00982 -0.01918 14 4XZ 0.02765 -0.00006 0.04104 -0.00019 -0.00004 15 4YZ -0.01646 -0.00002 0.02347 -0.00004 0.00007 16 2 C 1S -0.00009 -0.02541 0.00013 0.03121 -0.06169 17 2S -0.00267 -0.06563 0.00146 0.30708 0.07638 18 2PX 0.00174 0.25395 -0.00082 -0.18230 -0.33738 19 2PY -0.00028 0.28747 -0.00065 -0.07213 0.01544 20 2PZ 0.46864 -0.00008 0.52164 -0.00237 -0.00117 21 3S 0.00067 -0.07382 0.00003 0.02924 0.69115 22 3PX -0.00192 -0.43815 0.00181 0.39353 -1.32996 23 3PY -0.00159 -0.40789 0.00148 0.24855 -0.59857 24 3PZ -0.31866 -0.00011 -0.51312 0.00257 0.00100 25 4XX -0.00049 -0.02254 0.00029 0.06094 -0.09015 26 4YY -0.00029 -0.04727 0.00033 0.08411 -0.02842 27 4ZZ 0.00014 0.03309 -0.00016 -0.04317 0.04848 28 4XY -0.00059 0.03142 0.00009 0.00982 -0.01918 29 4XZ -0.02765 0.00006 -0.04104 0.00019 -0.00004 30 4YZ -0.01646 -0.00002 0.02347 -0.00003 -0.00007 31 3 C 1S 0.00015 0.02186 0.00000 0.00000 0.00000 32 2S -0.00302 -0.10571 0.00000 0.00000 0.00000 33 2PX 0.00500 0.04058 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 -0.00228 -0.51324 0.47362 35 2PZ 0.18709 0.00014 0.00000 0.00000 0.00000 36 3S 0.00560 0.61743 0.00000 0.00001 0.00000 37 3PX -0.00639 0.08459 0.00000 -0.00001 0.00000 38 3PY 0.00000 0.00002 0.00413 0.94945 -1.82655 39 3PZ -0.33242 0.00008 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.00618 0.00000 0.00000 0.00000 41 4YY -0.00044 0.08134 0.00000 0.00000 0.00000 42 4ZZ 0.00014 -0.04395 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.00005 -0.00978 0.00487 44 4XZ 0.03698 0.00003 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.01018 0.00005 -0.00004 46 4 C 1S -0.00009 -0.02541 -0.00013 -0.03121 0.06169 47 2S -0.00267 -0.06563 -0.00146 -0.30708 -0.07638 48 2PX 0.00174 0.25394 0.00082 0.18230 0.33738 49 2PY 0.00028 -0.28746 -0.00065 -0.07213 0.01544 50 2PZ 0.46864 -0.00008 -0.52164 0.00237 0.00117 51 3S 0.00068 -0.07380 -0.00003 -0.02925 -0.69115 52 3PX -0.00193 -0.43819 -0.00181 -0.39353 1.32995 53 3PY 0.00160 0.40790 0.00148 0.24856 -0.59857 54 3PZ -0.31866 -0.00011 0.51312 -0.00257 -0.00100 55 4XX -0.00049 -0.02254 -0.00029 -0.06094 0.09015 56 4YY -0.00029 -0.04727 -0.00033 -0.08411 0.02842 57 4ZZ 0.00014 0.03309 0.00016 0.04318 -0.04848 58 4XY 0.00059 -0.03143 0.00009 0.00982 -0.01918 59 4XZ -0.02765 0.00006 0.04104 -0.00019 0.00004 60 4YZ 0.01646 0.00002 0.02347 -0.00003 -0.00007 61 5 C 1S -0.00009 -0.02540 -0.00013 -0.03121 -0.06169 62 2S -0.00267 -0.06563 -0.00146 -0.30708 0.07638 63 2PX -0.00174 -0.25395 -0.00084 -0.18230 0.33738 64 2PY 0.00028 -0.28746 -0.00065 -0.07213 -0.01544 65 2PZ 0.46864 -0.00008 -0.52164 0.00237 -0.00119 66 3S 0.00064 -0.07381 -0.00005 -0.02924 0.69115 67 3PX 0.00191 0.43816 0.00178 0.39353 1.32996 68 3PY 0.00161 0.40788 0.00147 0.24855 0.59857 69 3PZ -0.31866 -0.00011 0.51312 -0.00258 0.00102 70 4XX -0.00049 -0.02254 -0.00029 -0.06094 -0.09015 71 4YY -0.00029 -0.04727 -0.00033 -0.08411 -0.02842 72 4ZZ 0.00014 0.03309 0.00016 0.04317 0.04848 73 4XY -0.00059 0.03142 -0.00009 -0.00982 -0.01918 74 4XZ 0.02765 -0.00006 -0.04104 0.00019 0.00004 75 4YZ 0.01646 0.00002 0.02347 -0.00004 0.00007 76 6 C 1S 0.00015 0.02186 0.00000 0.00000 0.00000 77 2S -0.00302 -0.10571 0.00000 0.00000 0.00000 78 2PX -0.00500 -0.04058 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 -0.00226 -0.51324 -0.47363 80 2PZ 0.18709 0.00014 0.00000 0.00000 0.00000 81 3S 0.00561 0.61742 0.00000 -0.00001 0.00000 82 3PX 0.00640 -0.08460 0.00000 -0.00001 0.00000 83 3PY 0.00000 -0.00002 0.00408 0.94944 1.82655 84 3PZ -0.33242 0.00007 0.00000 0.00000 0.00000 85 4XX 0.00000 -0.00618 0.00000 0.00000 0.00000 86 4YY -0.00044 0.08134 0.00000 0.00000 0.00000 87 4ZZ 0.00014 -0.04396 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00005 0.00978 0.00487 89 4XZ -0.03698 -0.00003 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 -0.01018 0.00005 0.00004 91 7 H 1S 0.00080 -0.30498 0.00107 0.26950 0.18301 92 2S -0.00213 0.07720 0.00023 0.01997 -0.04878 93 8 H 1S 0.00080 -0.30498 0.00107 0.26950 -0.18301 94 2S -0.00213 0.07720 0.00023 0.01997 0.04879 95 9 H 1S 0.16926 -0.10160 0.00000 0.00000 0.00000 96 2S 0.07278 0.04046 0.00000 0.00000 0.00000 97 10 H 1S -0.16700 -0.10129 0.00000 0.00000 0.00000 98 2S -0.07290 0.04049 0.00000 0.00000 0.00000 99 11 H 1S 0.00080 -0.30498 -0.00107 -0.26950 0.18301 100 2S -0.00213 0.07720 -0.00023 -0.01997 -0.04879 101 12 H 1S 0.00080 -0.30498 -0.00107 -0.26950 -0.18301 102 2S -0.00213 0.07720 -0.00023 -0.01997 0.04879 103 13 H 1S 0.16926 -0.10159 0.00000 0.00000 0.00000 104 2S 0.07279 0.04046 0.00000 0.00000 0.00000 105 14 H 1S -0.16701 -0.10130 0.00000 0.00000 0.00000 106 2S -0.07290 0.04049 0.00000 0.00000 0.00000 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.63499 0.65883 0.67122 0.67425 0.71231 1 1 C 1S -0.04073 -0.00692 0.00014 0.00002 0.00003 2 2S 0.08767 0.07517 -0.00020 -0.00020 -0.00026 3 2PX 0.15952 -0.30579 -0.00095 -0.00015 0.00084 4 2PY 0.22971 -0.11771 0.00047 -0.00076 0.00001 5 2PZ 0.00099 0.00070 -0.55771 0.52453 0.23208 6 3S -0.84973 -0.15546 -0.00177 0.00375 0.00111 7 3PX -0.41757 0.78022 -0.00328 0.00176 -0.00239 8 3PY -0.77378 0.58884 0.00079 0.00296 -0.00103 9 3PZ -0.00128 -0.00097 0.89639 -0.76182 -0.53497 10 4XX -0.05355 -0.02773 0.00021 0.00008 0.00009 11 4YY -0.07035 0.08994 0.00005 0.00011 -0.00026 12 4ZZ 0.05184 -0.02074 -0.00012 -0.00009 0.00008 13 4XY -0.00415 0.01080 -0.00003 0.00000 -0.00010 14 4XZ -0.00003 -0.00001 0.01150 -0.01286 0.00381 15 4YZ -0.00006 0.00011 -0.01334 -0.01046 0.05725 16 2 C 1S 0.04073 -0.00692 -0.00014 -0.00002 0.00003 17 2S -0.08767 0.07517 0.00019 0.00020 -0.00024 18 2PX 0.15952 0.30579 -0.00095 -0.00021 -0.00083 19 2PY -0.22971 -0.11770 -0.00047 0.00079 0.00003 20 2PZ -0.00099 0.00059 0.55771 -0.52453 0.23208 21 3S 0.84973 -0.15545 0.00177 -0.00373 0.00100 22 3PX -0.41757 -0.78023 -0.00328 0.00194 0.00241 23 3PY 0.77378 0.58884 -0.00079 -0.00309 -0.00113 24 3PZ 0.00128 -0.00084 -0.89639 0.76182 -0.53497 25 4XX 0.05355 -0.02773 -0.00021 -0.00008 0.00010 26 4YY 0.07035 0.08994 -0.00005 -0.00012 -0.00026 27 4ZZ -0.05184 -0.02074 0.00012 0.00009 0.00008 28 4XY -0.00415 -0.01080 -0.00003 0.00000 0.00010 29 4XZ -0.00003 0.00001 0.01150 -0.01286 -0.00381 30 4YZ 0.00007 0.00011 0.01334 0.01046 0.05725 31 3 C 1S -0.01843 0.02385 0.00000 0.00002 -0.00009 32 2S 0.28998 -0.05798 0.00000 -0.00041 0.00043 33 2PX -0.65496 -0.39338 0.00000 0.00108 0.00102 34 2PY 0.00000 0.00000 0.00062 0.00000 0.00000 35 2PZ -0.00074 -0.00124 0.00000 0.04099 -0.57820 36 3S -0.78741 0.16205 0.00000 0.00224 -0.00105 37 3PX 1.50667 1.56000 0.00000 -0.00439 -0.00408 38 3PY 0.00000 0.00000 -0.00421 0.00000 0.00000 39 3PZ 0.00143 0.00320 0.00000 -0.10175 1.53049 40 4XX 0.02660 0.08765 0.00000 0.00004 -0.00015 41 4YY -0.00190 -0.03207 0.00000 0.00003 0.00016 42 4ZZ -0.01384 -0.05525 0.00000 -0.00004 -0.00003 43 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 44 4XZ -0.00001 -0.00007 0.00000 -0.04326 -0.07733 45 4YZ 0.00000 0.00000 -0.00316 0.00000 0.00000 46 4 C 1S 0.04073 -0.00692 0.00014 -0.00002 0.00003 47 2S -0.08767 0.07517 -0.00019 0.00020 -0.00024 48 2PX 0.15952 0.30579 0.00095 -0.00021 -0.00083 49 2PY 0.22971 0.11770 -0.00047 -0.00079 -0.00003 50 2PZ -0.00099 0.00059 -0.55771 -0.52453 0.23208 51 3S 0.84973 -0.15545 -0.00178 -0.00373 0.00100 52 3PX -0.41757 -0.78023 0.00328 0.00194 0.00241 53 3PY -0.77378 -0.58884 -0.00079 0.00309 0.00113 54 3PZ 0.00128 -0.00084 0.89639 0.76182 -0.53497 55 4XX 0.05355 -0.02773 0.00021 -0.00008 0.00010 56 4YY 0.07034 0.08994 0.00005 -0.00012 -0.00026 57 4ZZ -0.05184 -0.02074 -0.00012 0.00009 0.00008 58 4XY 0.00415 0.01080 -0.00003 0.00000 -0.00010 59 4XZ -0.00003 0.00001 -0.01150 -0.01286 -0.00381 60 4YZ -0.00007 -0.00011 0.01334 -0.01046 -0.05725 61 5 C 1S -0.04073 -0.00692 -0.00014 0.00002 0.00003 62 2S 0.08767 0.07517 0.00020 -0.00020 -0.00026 63 2PX 0.15952 -0.30579 0.00095 -0.00015 0.00084 64 2PY -0.22971 0.11771 0.00047 0.00076 -0.00001 65 2PZ 0.00099 0.00070 0.55771 0.52453 0.23208 66 3S -0.84973 -0.15546 0.00177 0.00375 0.00111 67 3PX -0.41757 0.78023 0.00328 0.00177 -0.00239 68 3PY 0.77378 -0.58883 0.00079 -0.00296 0.00103 69 3PZ -0.00128 -0.00098 -0.89638 -0.76182 -0.53497 70 4XX -0.05355 -0.02773 -0.00021 0.00008 0.00009 71 4YY -0.07035 0.08994 -0.00005 0.00011 -0.00026 72 4ZZ 0.05184 -0.02074 0.00012 -0.00009 0.00008 73 4XY 0.00415 -0.01080 -0.00003 0.00000 0.00010 74 4XZ -0.00003 -0.00001 -0.01150 -0.01286 0.00381 75 4YZ 0.00006 -0.00011 -0.01334 0.01046 -0.05725 76 6 C 1S 0.01843 0.02385 0.00000 -0.00002 -0.00009 77 2S -0.28998 -0.05798 0.00000 0.00043 0.00044 78 2PX -0.65496 0.39338 0.00000 0.00100 -0.00101 79 2PY 0.00000 0.00000 -0.00062 0.00000 0.00000 80 2PZ 0.00072 -0.00123 0.00000 -0.04099 -0.57820 81 3S 0.78741 0.16205 0.00000 -0.00229 -0.00117 82 3PX 1.50667 -1.55999 0.00000 -0.00403 0.00397 83 3PY 0.00000 0.00000 0.00420 0.00000 0.00000 84 3PZ -0.00140 0.00318 0.00000 0.10175 1.53049 85 4XX -0.02660 0.08765 0.00000 -0.00006 -0.00015 86 4YY 0.00190 -0.03207 0.00000 -0.00002 0.00016 87 4ZZ 0.01384 -0.05525 0.00000 0.00005 -0.00002 88 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 89 4XZ -0.00001 0.00006 0.00000 -0.04326 0.07733 90 4YZ 0.00000 0.00000 0.00316 0.00000 0.00000 91 7 H 1S -0.14696 0.18093 0.00044 0.00014 -0.00056 92 2S -0.10345 0.31879 -0.00019 0.00080 -0.00087 93 8 H 1S 0.14696 0.18093 -0.00045 -0.00017 -0.00055 94 2S 0.10345 0.31879 0.00019 -0.00088 -0.00091 95 9 H 1S -0.07076 0.01201 0.00000 -0.22889 -0.20754 96 2S -0.25478 -0.43415 0.00000 0.07296 -0.36258 97 10 H 1S -0.07021 0.01341 0.00000 0.22929 0.20673 98 2S -0.25456 -0.43443 0.00000 -0.07119 0.36474 99 11 H 1S 0.14696 0.18093 0.00045 -0.00017 -0.00055 100 2S 0.10345 0.31880 -0.00020 -0.00088 -0.00091 101 12 H 1S -0.14697 0.18093 -0.00044 0.00014 -0.00056 102 2S -0.10345 0.31879 0.00019 0.00080 -0.00087 103 13 H 1S 0.07076 0.01206 0.00000 0.22889 -0.20754 104 2S 0.25478 -0.43417 0.00000 -0.07286 -0.36260 105 14 H 1S 0.07021 0.01335 0.00000 -0.22928 0.20673 106 2S 0.25457 -0.43441 0.00000 0.07129 0.36472 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.72481 0.77436 0.83366 0.84686 0.86381 1 1 C 1S -0.00515 0.03063 -0.00003 0.00001 -0.02728 2 2S -0.53391 0.14936 0.00004 0.00018 0.10768 3 2PX 0.04299 -0.43616 0.00101 0.00030 -0.20227 4 2PY -0.34035 0.36419 -0.00027 0.00033 -0.51227 5 2PZ -0.00035 0.00051 0.08489 0.06254 -0.00037 6 3S 1.00857 -0.46282 -0.00290 0.00007 0.40270 7 3PX -0.13279 0.83135 -0.00439 -0.00058 0.70714 8 3PY 0.63715 -1.16309 0.00047 -0.00058 1.91561 9 3PZ 0.00066 -0.00217 -0.90278 0.00451 0.00118 10 4XX -0.04977 0.09482 -0.00020 0.00002 0.04619 11 4YY -0.02876 -0.00839 0.00001 -0.00003 -0.05225 12 4ZZ 0.00332 -0.02521 0.00010 0.00000 0.03003 13 4XY -0.05072 0.00351 -0.00002 0.00005 -0.01538 14 4XZ -0.00010 0.00002 0.00932 -0.05497 -0.00001 15 4YZ -0.00008 0.00008 0.03576 0.03413 -0.00004 16 2 C 1S -0.00515 -0.03063 0.00003 0.00002 0.02728 17 2S -0.53391 -0.14936 -0.00004 0.00017 -0.10765 18 2PX -0.04298 -0.43615 0.00102 -0.00030 -0.20225 19 2PY -0.34036 -0.36418 0.00026 0.00033 0.51218 20 2PZ -0.00036 -0.00050 -0.08489 0.06254 0.00038 21 3S 1.00858 0.46281 0.00287 0.00008 -0.40266 22 3PX 0.13279 0.83134 -0.00442 0.00060 0.70717 23 3PY 0.63716 1.16309 -0.00045 -0.00060 -1.91540 24 3PZ 0.00068 0.00215 0.90278 0.00450 -0.00118 25 4XX -0.04977 -0.09482 0.00020 0.00002 -0.04619 26 4YY -0.02876 0.00839 -0.00001 -0.00003 0.05224 27 4ZZ 0.00332 0.02521 -0.00010 0.00000 -0.03002 28 4XY 0.05072 0.00351 -0.00002 -0.00005 -0.01536 29 4XZ 0.00010 0.00002 0.00932 0.05497 -0.00001 30 4YZ -0.00008 -0.00008 -0.03576 0.03413 0.00004 31 3 C 1S -0.03055 -0.03448 0.00005 0.00000 0.00000 32 2S 0.05089 0.11006 -0.00027 0.00063 0.00000 33 2PX -0.11552 -0.07902 -0.00063 -0.00032 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.01075 35 2PZ 0.00054 0.00098 0.73948 0.55092 0.00000 36 3S -0.73924 -1.53075 0.00185 -0.00133 0.00000 37 3PX 1.06005 0.83824 0.00194 -0.00061 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.44429 39 3PZ -0.00042 -0.00229 -2.20472 -0.85022 0.00000 40 4XX 0.00204 -0.00908 -0.00012 0.00016 0.00000 41 4YY -0.05245 -0.07811 0.00007 0.00012 0.00000 42 4ZZ 0.00424 0.03355 0.00007 -0.00018 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.05957 44 4XZ -0.00004 0.00008 0.07194 -0.14331 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 46 4 C 1S -0.00515 -0.03063 0.00003 0.00002 -0.02728 47 2S -0.53391 -0.14936 -0.00004 0.00017 0.10764 48 2PX -0.04299 -0.43616 0.00102 -0.00030 0.20225 49 2PY 0.34036 0.36418 -0.00026 -0.00033 0.51218 50 2PZ -0.00035 -0.00050 -0.08489 0.06254 -0.00038 51 3S 1.00858 0.46282 0.00287 0.00008 0.40266 52 3PX 0.13279 0.83135 -0.00443 0.00060 -0.70717 53 3PY -0.63716 -1.16309 0.00045 0.00060 -1.91540 54 3PZ 0.00068 0.00215 0.90278 0.00450 0.00118 55 4XX -0.04977 -0.09482 0.00020 0.00002 0.04619 56 4YY -0.02876 0.00839 -0.00001 -0.00003 -0.05224 57 4ZZ 0.00332 0.02521 -0.00010 0.00000 0.03002 58 4XY -0.05072 -0.00351 0.00002 0.00005 -0.01536 59 4XZ 0.00010 0.00002 0.00932 0.05497 0.00001 60 4YZ 0.00008 0.00008 0.03576 -0.03413 0.00004 61 5 C 1S -0.00515 0.03063 -0.00003 0.00001 0.02728 62 2S -0.53391 0.14936 0.00004 0.00018 -0.10768 63 2PX 0.04298 -0.43616 0.00101 0.00030 0.20227 64 2PY 0.34035 -0.36418 0.00027 -0.00033 -0.51227 65 2PZ -0.00035 0.00051 0.08489 0.06254 0.00037 66 3S 1.00857 -0.46282 -0.00290 0.00007 -0.40270 67 3PX -0.13279 0.83135 -0.00439 -0.00058 -0.70714 68 3PY -0.63716 1.16309 -0.00047 0.00058 1.91561 69 3PZ 0.00066 -0.00217 -0.90278 0.00451 -0.00118 70 4XX -0.04977 0.09482 -0.00020 0.00002 -0.04619 71 4YY -0.02875 -0.00839 0.00001 -0.00003 0.05225 72 4ZZ 0.00332 -0.02521 0.00010 0.00000 -0.03003 73 4XY 0.05072 -0.00351 0.00002 -0.00005 -0.01538 74 4XZ -0.00010 0.00002 0.00932 -0.05497 0.00001 75 4YZ 0.00008 -0.00008 -0.03576 -0.03413 -0.00004 76 6 C 1S -0.03055 0.03448 -0.00005 0.00001 0.00000 77 2S 0.05089 -0.11006 0.00026 0.00063 0.00000 78 2PX 0.11552 -0.07902 -0.00062 0.00031 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 -0.01078 80 2PZ 0.00054 -0.00100 -0.73948 0.55092 0.00000 81 3S -0.73923 1.53075 -0.00181 -0.00132 0.00000 82 3PX -1.06005 0.83824 0.00187 0.00061 0.00000 83 3PY 0.00000 0.00000 0.00000 0.00000 0.44452 84 3PZ -0.00042 0.00237 2.20472 -0.85023 0.00000 85 4XX 0.00204 0.00908 0.00012 0.00016 0.00000 86 4YY -0.05245 0.07811 -0.00007 0.00012 0.00000 87 4ZZ 0.00424 -0.03355 -0.00007 -0.00017 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.05958 89 4XZ 0.00004 0.00008 0.07195 0.14331 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 91 7 H 1S -0.21900 0.18078 -0.00014 0.00024 -0.34815 92 2S 0.22336 -0.20748 -0.00099 -0.00055 1.44164 93 8 H 1S -0.21899 -0.18077 0.00015 0.00024 0.34806 94 2S 0.22337 0.20748 0.00102 -0.00058 -1.44142 95 9 H 1S -0.22817 -0.15307 0.13351 -0.50144 0.00000 96 2S -0.30861 -0.23235 0.77751 0.98610 0.00000 97 10 H 1S -0.22767 -0.15351 -0.13283 0.50152 0.00000 98 2S -0.31014 -0.23430 -0.77751 -0.98447 0.00000 99 11 H 1S -0.21900 -0.18078 0.00015 0.00024 -0.34806 100 2S 0.22337 0.20748 0.00102 -0.00058 1.44142 101 12 H 1S -0.21899 0.18078 -0.00014 0.00024 0.34815 102 2S 0.22336 -0.20748 -0.00099 -0.00055 -1.44164 103 13 H 1S -0.22816 0.15307 -0.13350 -0.50143 0.00000 104 2S -0.30862 0.23233 -0.77753 0.98609 0.00000 105 14 H 1S -0.22768 0.15351 0.13284 0.50152 0.00000 106 2S -0.31013 0.23432 0.77748 -0.98448 0.00000 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.86495 0.89012 0.89328 0.90020 0.92851 1 1 C 1S -0.02421 -0.00006 -0.01258 -0.00473 -0.01814 2 2S 0.13860 0.00081 -0.80406 0.12141 -0.23874 3 2PX -0.09348 -0.00093 0.24851 -0.32524 0.47835 4 2PY -0.40297 -0.00098 -0.00100 -0.35178 -0.15380 5 2PZ -0.00034 -0.17820 0.00001 0.00023 -0.00031 6 3S 0.20475 0.00066 2.55887 0.59822 -0.32821 7 3PX -0.15839 0.00328 -1.13829 1.14211 -3.46920 8 3PY 1.01489 0.00336 0.28326 1.13088 1.37159 9 3PZ 0.00075 0.52430 0.00030 -0.00083 0.00188 10 4XX 0.02115 0.00021 -0.05935 0.07773 -0.09556 11 4YY -0.07162 -0.00009 -0.07221 -0.04131 0.00435 12 4ZZ 0.05123 0.00003 0.00727 0.01547 0.01684 13 4XY -0.11133 -0.00012 -0.02594 -0.03511 -0.02703 14 4XZ -0.00002 0.01539 0.00005 -0.00005 0.00000 15 4YZ -0.00008 -0.06944 -0.00004 0.00018 -0.00004 16 2 C 1S -0.02422 0.00006 -0.01258 0.00473 0.01814 17 2S 0.13862 -0.00080 -0.80406 -0.12141 0.23875 18 2PX 0.09352 -0.00093 -0.24851 -0.32524 0.47835 19 2PY -0.40308 0.00099 -0.00100 0.35178 0.15380 20 2PZ -0.00035 0.17820 0.00001 -0.00023 0.00031 21 3S 0.20483 -0.00067 2.55887 -0.59823 0.32820 22 3PX 0.15824 0.00328 1.13830 1.14211 -3.46920 23 3PY 1.01531 -0.00337 0.28327 -1.13088 -1.37160 24 3PZ 0.00076 -0.52430 0.00031 0.00083 -0.00187 25 4XX 0.02116 -0.00021 -0.05935 -0.07773 0.09556 26 4YY -0.07163 0.00009 -0.07221 0.04131 -0.00435 27 4ZZ 0.05124 -0.00003 0.00727 -0.01547 -0.01684 28 4XY 0.11134 -0.00011 0.02594 -0.03511 -0.02703 29 4XZ 0.00002 0.01539 -0.00005 -0.00005 0.00000 30 4YZ -0.00008 0.06944 -0.00004 -0.00018 0.00005 31 3 C 1S 0.00000 -0.00002 0.00000 0.01187 0.00000 32 2S 0.00000 -0.00055 0.00000 -0.46386 0.00000 33 2PX 0.00000 -0.00100 0.00000 -0.30297 0.00000 34 2PY -0.17138 0.00000 -0.36208 0.00000 0.41163 35 2PZ 0.00000 0.40660 0.00000 -0.00097 0.00000 36 3S 0.00000 0.00302 0.00000 1.48952 0.00000 37 3PX 0.00000 0.00084 0.00000 0.11267 0.00000 38 3PY 1.10792 -0.00001 2.03648 0.00000 -3.35696 39 3PZ 0.00000 -0.32801 0.00000 0.00036 0.00000 40 4XX 0.00000 0.00050 0.00000 0.07088 0.00000 41 4YY 0.00000 -0.00013 0.00000 -0.09117 0.00000 42 4ZZ 0.00000 -0.00042 0.00000 -0.02254 0.00000 43 4XY -0.02254 0.00000 -0.06649 0.00000 0.06190 44 4XZ 0.00000 -0.17436 0.00000 0.00054 0.00000 45 4YZ 0.00006 0.00000 -0.00002 0.00000 0.00000 46 4 C 1S 0.02422 0.00006 0.01258 0.00473 -0.01814 47 2S -0.13862 -0.00080 0.80406 -0.12141 -0.23874 48 2PX -0.09352 -0.00093 0.24851 -0.32524 -0.47835 49 2PY -0.40308 -0.00099 -0.00100 -0.35178 0.15380 50 2PZ 0.00035 0.17820 -0.00001 -0.00023 -0.00031 51 3S -0.20483 -0.00066 -2.55887 -0.59822 -0.32822 52 3PX -0.15824 0.00329 -1.13829 1.14211 3.46920 53 3PY 1.01530 0.00337 0.28326 1.13089 -1.37160 54 3PZ -0.00076 -0.52430 -0.00031 0.00083 0.00188 55 4XX -0.02116 -0.00021 0.05935 -0.07773 -0.09556 56 4YY 0.07163 0.00009 0.07221 0.04131 0.00435 57 4ZZ -0.05124 -0.00003 -0.00727 -0.01547 0.01684 58 4XY 0.11134 0.00011 0.02594 0.03511 -0.02703 59 4XZ -0.00002 0.01539 0.00005 -0.00005 0.00000 60 4YZ -0.00008 -0.06944 -0.00004 0.00018 0.00005 61 5 C 1S 0.02421 -0.00006 0.01258 -0.00473 0.01814 62 2S -0.13860 0.00081 0.80406 0.12141 0.23874 63 2PX 0.09348 -0.00093 -0.24851 -0.32524 -0.47835 64 2PY -0.40297 0.00098 -0.00100 0.35178 -0.15380 65 2PZ 0.00034 -0.17820 -0.00001 0.00023 0.00031 66 3S -0.20475 0.00067 -2.55887 0.59823 0.32820 67 3PX 0.15839 0.00328 1.13830 1.14210 3.46921 68 3PY 1.01490 -0.00336 0.28327 -1.13089 1.37160 69 3PZ -0.00075 0.52430 -0.00030 -0.00083 -0.00188 70 4XX -0.02115 0.00021 0.05935 0.07773 0.09556 71 4YY 0.07162 -0.00009 0.07221 -0.04131 -0.00435 72 4ZZ -0.05123 0.00003 -0.00727 0.01547 -0.01684 73 4XY -0.11133 0.00012 -0.02594 0.03511 -0.02703 74 4XZ 0.00002 0.01539 -0.00005 -0.00005 0.00000 75 4YZ -0.00008 0.06944 -0.00004 -0.00018 -0.00004 76 6 C 1S 0.00000 0.00002 0.00000 -0.01187 0.00000 77 2S 0.00000 0.00058 0.00000 0.46386 0.00000 78 2PX 0.00000 -0.00100 0.00000 -0.30297 0.00000 79 2PY -0.17138 0.00000 -0.36208 0.00000 -0.41163 80 2PZ 0.00000 -0.40661 0.00000 0.00097 0.00000 81 3S 0.00000 -0.00307 0.00000 -1.48951 0.00000 82 3PX 0.00000 0.00086 0.00000 0.11267 0.00000 83 3PY 1.10782 0.00000 2.03648 0.00000 3.35696 84 3PZ 0.00000 0.32801 0.00000 -0.00036 0.00000 85 4XX 0.00000 -0.00050 0.00000 -0.07088 0.00000 86 4YY 0.00000 0.00014 0.00000 0.09117 0.00000 87 4ZZ 0.00000 0.00042 0.00000 0.02254 0.00000 88 4XY 0.02252 0.00000 0.06649 0.00000 0.06191 89 4XZ 0.00000 -0.17436 0.00000 0.00054 0.00000 90 4YZ 0.00006 0.00000 -0.00002 0.00000 0.00000 91 7 H 1S -0.39650 -0.00089 0.00122 -0.25594 -0.07748 92 2S 1.02371 0.00379 -0.53142 1.11959 -0.30127 93 8 H 1S -0.39657 0.00089 0.00122 0.25594 0.07748 94 2S 1.02402 -0.00379 -0.53143 -1.11958 0.30127 95 9 H 1S 0.00000 -0.50592 0.00000 0.19337 0.00000 96 2S 0.00000 0.87216 0.00000 -0.54894 0.00000 97 10 H 1S 0.00000 0.50543 0.00000 0.19053 0.00000 98 2S 0.00000 -0.87369 0.00000 -0.54517 0.00000 99 11 H 1S 0.39657 0.00089 -0.00122 0.25594 -0.07748 100 2S -1.02402 -0.00379 0.53143 -1.11959 -0.30127 101 12 H 1S 0.39650 -0.00089 -0.00122 -0.25594 0.07749 102 2S -1.02371 0.00378 0.53142 1.11959 0.30127 103 13 H 1S 0.00000 0.50591 0.00000 -0.19336 0.00000 104 2S 0.00000 -0.87213 0.00000 0.54894 0.00001 105 14 H 1S 0.00000 -0.50544 0.00000 -0.19053 0.00000 106 2S 0.00000 0.87372 0.00000 0.54517 0.00001 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.93880 0.94557 0.95975 1.10700 1.11382 1 1 C 1S -0.00928 -0.01405 0.00298 0.00270 -0.03175 2 2S 0.21334 -0.34711 -0.50994 0.24778 -0.94782 3 2PX -0.13346 0.12844 0.13960 0.21087 -0.20312 4 2PY -0.23653 0.13744 0.30076 0.38070 0.13405 5 2PZ 0.00011 0.00004 0.00007 0.00009 0.00014 6 3S -0.93727 0.76711 1.13903 1.11470 4.03143 7 3PX -0.21619 -0.29292 -0.19429 -1.27772 1.86634 8 3PY 0.95313 -0.21840 -0.33488 -0.86212 -0.99213 9 3PZ -0.00042 -0.00027 -0.00016 -0.00002 -0.00083 10 4XX -0.00377 -0.03587 -0.04738 0.08109 0.03036 11 4YY -0.02658 -0.03672 0.03310 -0.01149 -0.14535 12 4ZZ 0.03766 0.01247 -0.05421 -0.04684 -0.00095 13 4XY 0.01857 0.03292 0.04438 -0.06237 -0.03394 14 4XZ 0.00001 0.00000 0.00003 0.00035 -0.00002 15 4YZ 0.00005 -0.00001 0.00001 -0.00061 -0.00006 16 2 C 1S 0.00928 -0.01405 0.00298 0.00270 0.03175 17 2S -0.21334 -0.34711 -0.50995 0.24776 0.94782 18 2PX -0.13346 -0.12843 -0.13961 -0.21087 -0.20312 19 2PY 0.23653 0.13744 0.30077 0.38070 -0.13404 20 2PZ -0.00011 0.00004 0.00007 0.00009 -0.00014 21 3S 0.93727 0.76712 1.13903 1.11475 -4.03142 22 3PX -0.21619 0.29290 0.19430 1.27771 1.86635 23 3PY -0.95312 -0.21841 -0.33489 -0.86214 0.99211 24 3PZ 0.00043 -0.00028 -0.00015 -0.00002 0.00082 25 4XX 0.00377 -0.03587 -0.04738 0.08109 -0.03035 26 4YY 0.02658 -0.03672 0.03310 -0.01149 0.14535 27 4ZZ -0.03766 0.01247 -0.05421 -0.04684 0.00095 28 4XY 0.01858 -0.03292 -0.04438 0.06237 -0.03394 29 4XZ 0.00001 0.00000 -0.00003 -0.00035 -0.00002 30 4YZ -0.00005 -0.00001 0.00001 -0.00061 0.00006 31 3 C 1S -0.02730 0.01196 -0.02043 0.00000 0.00000 32 2S 0.62283 -0.68294 0.33161 0.00000 0.00000 33 2PX 0.21465 -0.44291 -0.02769 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 -0.02905 -0.00294 35 2PZ 0.00000 -0.00050 -0.00020 0.00000 0.00000 36 3S -0.50094 1.31115 -0.66642 0.00000 -0.00002 37 3PX -0.39039 0.63877 0.29318 0.00000 0.00000 38 3PY 0.00000 -0.00001 0.00001 1.21469 0.33290 39 3PZ -0.00091 0.00133 0.00061 0.00000 0.00000 40 4XX 0.07247 -0.04431 0.07444 0.00000 0.00000 41 4YY 0.08613 -0.11001 0.00269 0.00000 0.00000 42 4ZZ -0.08318 0.05981 -0.05597 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.05973 0.04505 44 4XZ 0.00044 -0.00016 0.00025 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00096 0.00007 46 4 C 1S 0.00928 -0.01405 0.00298 -0.00270 -0.03175 47 2S -0.21334 -0.34711 -0.50995 -0.24776 -0.94781 48 2PX -0.13346 -0.12844 -0.13960 0.21087 0.20312 49 2PY -0.23653 -0.13744 -0.30077 0.38070 -0.13404 50 2PZ -0.00011 0.00004 0.00007 -0.00009 0.00014 51 3S 0.93725 0.76712 1.13904 -1.11475 4.03139 52 3PX -0.21618 0.29292 0.19429 -1.27770 -1.86633 53 3PY 0.95311 0.21841 0.33489 -0.86213 0.99209 54 3PZ 0.00043 -0.00028 -0.00015 0.00002 -0.00082 55 4XX 0.00377 -0.03587 -0.04738 -0.08109 0.03035 56 4YY 0.02658 -0.03672 0.03310 0.01149 -0.14534 57 4ZZ -0.03766 0.01247 -0.05421 0.04684 -0.00095 58 4XY -0.01858 0.03292 0.04438 0.06237 -0.03393 59 4XZ 0.00001 0.00000 -0.00003 0.00035 0.00002 60 4YZ 0.00005 0.00001 -0.00001 -0.00061 0.00006 61 5 C 1S -0.00928 -0.01405 0.00298 -0.00270 0.03175 62 2S 0.21335 -0.34711 -0.50995 -0.24778 0.94781 63 2PX -0.13347 0.12843 0.13960 -0.21088 0.20312 64 2PY 0.23653 -0.13744 -0.30076 0.38070 0.13404 65 2PZ 0.00011 0.00004 0.00007 -0.00009 -0.00014 66 3S -0.93728 0.76711 1.13903 -1.11471 -4.03140 67 3PX -0.21617 -0.29290 -0.19430 1.27773 -1.86632 68 3PY -0.95312 0.21841 0.33487 -0.86213 -0.99211 69 3PZ -0.00042 -0.00027 -0.00016 0.00002 0.00083 70 4XX -0.00377 -0.03587 -0.04738 -0.08109 -0.03036 71 4YY -0.02658 -0.03672 0.03310 0.01149 0.14534 72 4ZZ 0.03766 0.01247 -0.05421 0.04684 0.00095 73 4XY -0.01857 -0.03292 -0.04438 -0.06237 -0.03394 74 4XZ 0.00001 0.00000 0.00003 -0.00035 0.00002 75 4YZ -0.00005 0.00001 -0.00001 -0.00061 -0.00006 76 6 C 1S 0.02730 0.01196 -0.02043 0.00000 0.00000 77 2S -0.62283 -0.68294 0.33160 0.00000 0.00000 78 2PX 0.21465 0.44291 0.02769 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 -0.02905 0.00294 80 2PZ -0.00001 -0.00050 -0.00020 0.00000 0.00000 81 3S 0.50094 1.31115 -0.66642 0.00000 0.00001 82 3PX -0.39039 -0.63878 -0.29318 0.00000 0.00000 83 3PY 0.00001 0.00001 -0.00001 1.21469 -0.33289 84 3PZ 0.00090 0.00132 0.00063 0.00000 0.00000 85 4XX -0.07247 -0.04431 0.07444 0.00000 0.00000 86 4YY -0.08613 -0.11001 0.00269 0.00000 0.00000 87 4ZZ 0.08318 0.05982 -0.05597 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 -0.05973 0.04505 89 4XZ 0.00043 0.00015 -0.00024 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00095 -0.00007 91 7 H 1S -0.16519 -0.00552 0.37320 -0.34660 -0.25876 92 2S 0.73733 -0.41798 -0.89100 -0.69736 -0.42620 93 8 H 1S 0.16518 -0.00552 0.37321 -0.34660 0.25875 94 2S -0.73732 -0.41798 -0.89101 -0.69737 0.42619 95 9 H 1S -0.47095 0.40226 -0.25790 0.00000 0.00000 96 2S 0.69216 -0.90263 0.19043 0.00000 0.00000 97 10 H 1S -0.47248 0.40258 -0.25849 0.00000 0.00000 98 2S 0.69381 -0.90231 0.19160 0.00000 0.00000 99 11 H 1S 0.16518 -0.00552 0.37321 0.34660 -0.25875 100 2S -0.73732 -0.41799 -0.89101 0.69736 -0.42618 101 12 H 1S -0.16519 -0.00552 0.37320 0.34660 0.25875 102 2S 0.73733 -0.41798 -0.89100 0.69736 0.42619 103 13 H 1S 0.47096 0.40227 -0.25790 0.00000 0.00000 104 2S -0.69217 -0.90265 0.19043 0.00000 0.00000 105 14 H 1S 0.47248 0.40258 -0.25847 0.00000 0.00000 106 2S -0.69380 -0.90230 0.19159 0.00000 0.00000 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.12450 1.21808 1.27354 1.40280 1.44732 1 1 C 1S 0.02082 0.00776 0.00001 0.02724 -0.02558 2 2S 0.73814 0.55140 -0.00049 0.25159 -0.63881 3 2PX 0.16514 0.16807 -0.00057 0.05635 0.00841 4 2PY -0.12006 0.16203 -0.00083 -0.02123 -0.28895 5 2PZ -0.00001 0.00016 -0.04184 -0.00012 -0.00046 6 3S -3.24972 -2.43537 -0.00388 -1.71532 2.64830 7 3PX -1.88008 -1.25055 0.00373 0.48212 1.54120 8 3PY 1.59710 -1.92681 0.00180 -0.79057 2.96505 9 3PZ 0.00116 -0.00121 0.02899 -0.00034 0.00000 10 4XX -0.02360 -0.01769 -0.00016 0.08758 -0.00645 11 4YY 0.12624 0.02590 0.00024 0.02066 -0.04406 12 4ZZ -0.01619 0.02023 -0.00009 -0.12550 0.00834 13 4XY 0.04887 -0.08518 0.00005 0.02852 0.07465 14 4XZ 0.00003 -0.00004 0.27520 0.00060 -0.00060 15 4YZ 0.00006 0.00011 -0.18721 0.00051 0.00232 16 2 C 1S -0.02082 -0.00776 0.00001 0.02724 0.02558 17 2S -0.73814 -0.55140 -0.00050 0.25160 0.63880 18 2PX 0.16514 0.16807 0.00058 -0.05634 0.00841 19 2PY 0.12006 -0.16203 -0.00083 -0.02123 0.28895 20 2PZ 0.00001 -0.00016 -0.04184 -0.00012 0.00046 21 3S 3.24972 2.43538 -0.00380 -1.71535 -2.64828 22 3PX -1.88008 -1.25055 -0.00385 -0.48211 1.54121 23 3PY -1.59709 1.92680 0.00176 -0.79060 -2.96503 24 3PZ -0.00115 0.00122 0.02899 -0.00035 -0.00001 25 4XX 0.02360 0.01770 -0.00016 0.08758 0.00645 26 4YY -0.12623 -0.02590 0.00024 0.02066 0.04406 27 4ZZ 0.01619 -0.02023 -0.00009 -0.12550 -0.00834 28 4XY 0.04887 -0.08518 -0.00005 -0.02852 0.07465 29 4XZ 0.00003 -0.00004 -0.27520 -0.00060 -0.00059 30 4YZ -0.00006 -0.00011 -0.18721 0.00051 -0.00233 31 3 C 1S -0.03350 -0.02679 0.00000 -0.10852 0.00000 32 2S -0.40072 -0.69346 0.00000 -1.57357 0.00001 33 2PX -0.25119 0.27983 0.00000 0.05882 0.00000 34 2PY 0.00000 0.00000 0.00015 0.00000 -0.32690 35 2PZ -0.00044 -0.00013 0.00000 0.00043 0.00000 36 3S 2.67469 -0.45931 0.00000 5.18238 -0.00003 37 3PX 0.29734 1.06728 0.00000 -0.71258 0.00000 38 3PY 0.00000 0.00000 -0.00424 0.00000 -0.05753 39 3PZ 0.00098 0.00136 0.00000 -0.00167 0.00000 40 4XX -0.10047 0.00387 0.00000 -0.15330 0.00000 41 4YY 0.02591 -0.15308 0.00000 0.06544 0.00000 42 4ZZ 0.00677 0.02573 0.00000 -0.09551 0.00000 43 4XY 0.00000 0.00000 -0.00044 0.00000 0.09319 44 4XZ -0.00004 0.00011 0.00000 -0.00023 0.00000 45 4YZ 0.00000 0.00000 0.37265 0.00000 0.00415 46 4 C 1S -0.02082 -0.00776 -0.00001 0.02724 -0.02558 47 2S -0.73815 -0.55140 0.00051 0.25159 -0.63880 48 2PX 0.16514 0.16807 -0.00058 -0.05635 -0.00841 49 2PY -0.12006 0.16203 -0.00083 0.02123 0.28895 50 2PZ 0.00001 -0.00016 0.04184 -0.00012 -0.00046 51 3S 3.24977 2.43536 0.00380 -1.71532 2.64829 52 3PX -1.88010 -1.25054 0.00385 -0.48212 -1.54120 53 3PY 1.59710 -1.92681 0.00176 0.79057 -2.96505 54 3PZ -0.00115 0.00122 -0.02899 -0.00035 0.00001 55 4XX 0.02360 0.01769 0.00016 0.08758 -0.00645 56 4YY -0.12624 -0.02590 -0.00024 0.02066 -0.04406 57 4ZZ 0.01619 -0.02023 0.00009 -0.12550 0.00834 58 4XY -0.04887 0.08518 -0.00005 0.02852 0.07465 59 4XZ 0.00003 -0.00004 0.27520 -0.00060 0.00059 60 4YZ 0.00006 0.00011 -0.18721 -0.00051 -0.00232 61 5 C 1S 0.02082 0.00776 -0.00001 0.02724 0.02558 62 2S 0.73815 0.55140 0.00050 0.25160 0.63880 63 2PX 0.16514 0.16807 0.00057 0.05635 -0.00841 64 2PY 0.12006 -0.16203 -0.00083 0.02123 -0.28895 65 2PZ -0.00001 0.00016 0.04184 -0.00012 0.00046 66 3S -3.24977 -2.43537 0.00388 -1.71535 -2.64827 67 3PX -1.88011 -1.25054 -0.00373 0.48210 -1.54120 68 3PY -1.59710 1.92680 0.00180 0.79060 2.96504 69 3PZ 0.00116 -0.00121 -0.02899 -0.00034 0.00000 70 4XX -0.02360 -0.01770 0.00016 0.08758 0.00645 71 4YY 0.12624 0.02590 -0.00024 0.02066 0.04406 72 4ZZ -0.01619 0.02023 0.00009 -0.12550 -0.00834 73 4XY -0.04887 0.08518 0.00005 -0.02852 0.07465 74 4XZ 0.00003 -0.00004 -0.27520 0.00060 0.00059 75 4YZ -0.00006 -0.00011 -0.18721 -0.00051 0.00232 76 6 C 1S 0.03350 0.02679 0.00000 -0.10852 0.00000 77 2S 0.40072 0.69346 0.00000 -1.57357 0.00001 78 2PX -0.25119 0.27983 0.00000 -0.05882 0.00000 79 2PY 0.00000 0.00000 0.00014 0.00000 0.32690 80 2PZ 0.00044 0.00013 0.00000 0.00044 0.00000 81 3S -2.67469 0.45930 0.00000 5.18237 -0.00003 82 3PX 0.29734 1.06728 0.00000 0.71258 0.00000 83 3PY 0.00000 0.00001 -0.00415 0.00000 0.05753 84 3PZ -0.00098 -0.00132 0.00000 -0.00169 0.00000 85 4XX 0.10047 -0.00387 0.00000 -0.15330 0.00000 86 4YY -0.02591 0.15308 0.00000 0.06545 0.00000 87 4ZZ -0.00677 -0.02573 0.00000 -0.09551 0.00000 88 4XY 0.00000 0.00000 0.00043 0.00000 0.09319 89 4XZ -0.00004 0.00011 0.00000 0.00022 0.00000 90 4YZ 0.00000 0.00000 0.37265 0.00000 -0.00414 91 7 H 1S 0.35920 -0.35690 0.00089 0.08453 0.54183 92 2S 0.46332 -0.55330 0.00179 -0.10428 0.99661 93 8 H 1S -0.35920 0.35690 0.00089 0.08453 -0.54183 94 2S -0.46332 0.55330 0.00179 -0.10429 -0.99661 95 9 H 1S -0.06819 -0.19800 0.00000 -0.37610 0.00000 96 2S -0.41239 -0.33215 0.00000 -0.42558 0.00000 97 10 H 1S -0.06818 -0.19805 0.00000 -0.37602 0.00000 98 2S -0.41121 -0.33075 0.00000 -0.42710 0.00000 99 11 H 1S -0.35921 0.35690 -0.00089 0.08453 0.54183 100 2S -0.46332 0.55330 -0.00179 -0.10428 0.99661 101 12 H 1S 0.35920 -0.35690 -0.00089 0.08453 -0.54183 102 2S 0.46332 -0.55330 -0.00179 -0.10429 -0.99661 103 13 H 1S 0.06819 0.19800 0.00000 -0.37609 0.00000 104 2S 0.41239 0.33213 0.00000 -0.42558 0.00000 105 14 H 1S 0.06818 0.19805 0.00000 -0.37602 0.00000 106 2S 0.41122 0.33077 0.00000 -0.42710 0.00000 71 72 73 74 75 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.48263 1.50188 1.52171 1.67383 1.71723 1 1 C 1S 0.00004 0.00023 0.00000 0.03346 0.00613 2 2S 0.00040 0.00542 0.00017 0.59790 -0.16542 3 2PX 0.00011 -0.00008 0.00023 0.16823 0.14910 4 2PY -0.00008 0.00244 0.00035 0.00180 -0.09723 5 2PZ 0.08796 -0.04631 -0.11427 -0.00013 0.00003 6 3S -0.00285 -0.02390 0.00095 -2.94963 0.14174 7 3PX 0.00066 -0.01579 -0.00107 0.33069 -0.15033 8 3PY -0.00147 -0.02428 -0.00074 -1.76072 0.25540 9 3PZ -0.00628 -0.14903 0.04973 -0.00027 0.00001 10 4XX 0.00020 -0.00003 0.00004 0.06703 -0.15777 11 4YY 0.00024 0.00015 -0.00024 -0.06027 0.25088 12 4ZZ -0.00054 0.00015 0.00012 -0.02302 -0.07186 13 4XY 0.00020 -0.00050 -0.00037 -0.10947 -0.25808 14 4XZ -0.40253 -0.09089 0.28106 -0.00001 -0.00025 15 4YZ -0.18600 0.29096 0.35906 0.00042 -0.00014 16 2 C 1S 0.00004 -0.00023 0.00000 -0.03346 0.00614 17 2S 0.00038 -0.00543 0.00018 -0.59791 -0.16541 18 2PX -0.00011 -0.00008 -0.00023 0.16823 -0.14910 19 2PY -0.00008 -0.00244 0.00035 -0.00180 -0.09722 20 2PZ 0.08796 0.04631 -0.11427 0.00013 0.00003 21 3S -0.00278 0.02390 0.00091 2.94963 0.14169 22 3PX -0.00067 -0.01580 0.00110 0.33069 0.15032 23 3PY -0.00141 0.02429 -0.00079 1.76073 0.25536 24 3PZ -0.00628 0.14903 0.04974 0.00026 0.00001 25 4XX 0.00020 0.00003 0.00003 -0.06703 -0.15776 26 4YY 0.00024 -0.00015 -0.00024 0.06027 0.25088 27 4ZZ -0.00054 -0.00015 0.00012 0.02302 -0.07186 28 4XY -0.00020 -0.00050 0.00038 -0.10946 0.25808 29 4XZ 0.40253 -0.09088 -0.28107 -0.00002 0.00025 30 4YZ -0.18599 -0.29097 0.35905 -0.00044 -0.00014 31 3 C 1S -0.00015 0.00000 0.00000 0.09852 0.00000 32 2S -0.00251 0.00000 0.00000 1.23905 -0.00001 33 2PX 0.00029 0.00000 0.00000 0.08571 0.00000 34 2PY 0.00000 0.00281 0.00022 0.00000 0.28510 35 2PZ -0.08309 0.00000 0.00000 -0.00007 0.00000 36 3S 0.00790 0.00000 0.00000 -5.77059 0.00006 37 3PX -0.00204 0.00000 0.00000 1.09896 -0.00001 38 3PY 0.00000 -0.00140 0.00067 0.00000 -0.19594 39 3PZ 0.15828 0.00000 0.00000 0.00230 0.00000 40 4XX -0.00048 0.00000 0.00000 0.43771 -0.00001 41 4YY 0.00036 0.00000 0.00000 -0.31458 0.00000 42 4ZZ -0.00012 0.00000 0.00000 -0.05347 0.00000 43 4XY 0.00000 -0.00119 0.00038 0.00000 0.35015 44 4XZ 0.07606 0.00000 0.00000 0.00065 0.00000 45 4YZ 0.00000 0.50204 -0.09634 0.00000 0.00018 46 4 C 1S 0.00004 0.00023 0.00000 -0.03346 -0.00613 47 2S 0.00039 0.00543 -0.00018 -0.59790 0.16542 48 2PX -0.00011 0.00008 0.00023 0.16823 0.14910 49 2PY 0.00008 -0.00244 0.00035 0.00180 -0.09723 50 2PZ 0.08796 -0.04631 0.11427 0.00013 -0.00003 51 3S -0.00279 -0.02391 -0.00091 2.94962 -0.14175 52 3PX -0.00066 0.01580 -0.00110 0.33068 -0.15032 53 3PY 0.00143 0.02429 -0.00079 -1.76072 0.25540 54 3PZ -0.00628 -0.14903 -0.04974 0.00026 -0.00001 55 4XX 0.00020 -0.00003 -0.00003 -0.06703 0.15777 56 4YY 0.00024 0.00015 0.00024 0.06027 -0.25088 57 4ZZ -0.00054 0.00015 -0.00012 0.02302 0.07186 58 4XY 0.00020 -0.00050 0.00038 0.10947 0.25808 59 4XZ 0.40253 0.09088 0.28107 -0.00002 -0.00025 60 4YZ 0.18600 -0.29097 0.35905 0.00044 -0.00014 61 5 C 1S 0.00004 -0.00023 0.00000 0.03346 -0.00614 62 2S 0.00039 -0.00543 -0.00017 0.59791 0.16541 63 2PX 0.00011 0.00008 -0.00023 0.16823 -0.14910 64 2PY 0.00008 0.00244 0.00035 -0.00180 -0.09722 65 2PZ 0.08796 0.04631 0.11427 -0.00013 -0.00003 66 3S -0.00284 0.02391 -0.00095 -2.94964 -0.14169 67 3PX 0.00067 0.01579 0.00107 0.33069 0.15032 68 3PY 0.00145 -0.02428 -0.00074 1.76073 0.25537 69 3PZ -0.00628 0.14903 -0.04973 -0.00027 -0.00001 70 4XX 0.00020 0.00003 -0.00004 0.06703 0.15776 71 4YY 0.00024 -0.00015 0.00024 -0.06027 -0.25088 72 4ZZ -0.00054 -0.00015 -0.00012 -0.02302 0.07186 73 4XY -0.00020 -0.00050 -0.00037 0.10946 -0.25808 74 4XZ -0.40253 0.09088 -0.28106 -0.00001 0.00025 75 4YZ 0.18599 0.29097 0.35906 -0.00042 -0.00014 76 6 C 1S -0.00015 0.00000 0.00000 -0.09852 0.00000 77 2S -0.00253 0.00000 0.00000 -1.23906 0.00001 78 2PX -0.00029 0.00000 0.00000 0.08571 0.00000 79 2PY 0.00000 -0.00281 0.00022 0.00000 0.28510 80 2PZ -0.08309 0.00000 0.00000 0.00006 0.00000 81 3S 0.00801 -0.00001 0.00000 5.77060 -0.00006 82 3PX 0.00206 0.00000 0.00000 1.09896 -0.00001 83 3PY 0.00000 0.00139 0.00067 0.00000 -0.19594 84 3PZ 0.15828 0.00000 0.00000 -0.00223 0.00000 85 4XX -0.00048 0.00000 0.00000 -0.43772 0.00001 86 4YY 0.00036 0.00000 0.00000 0.31458 0.00000 87 4ZZ -0.00013 0.00000 0.00000 0.05347 0.00000 88 4XY 0.00000 -0.00118 -0.00038 0.00000 -0.35015 89 4XZ -0.07606 0.00000 0.00000 0.00063 0.00000 90 4YZ 0.00000 -0.50203 -0.09634 0.00000 0.00018 91 7 H 1S 0.00015 -0.00457 -0.00018 0.11012 0.08951 92 2S -0.00027 -0.00878 -0.00073 -0.15894 0.01643 93 8 H 1S 0.00016 0.00457 -0.00019 -0.11012 0.08952 94 2S -0.00026 0.00878 -0.00075 0.15894 0.01643 95 9 H 1S 0.02607 0.00000 0.00000 0.30842 0.00000 96 2S -0.16752 0.00000 0.00000 0.29408 0.00000 97 10 H 1S -0.02684 0.00000 0.00000 0.30905 0.00000 98 2S 0.16672 0.00000 0.00000 0.29500 0.00000 99 11 H 1S 0.00016 -0.00457 0.00019 -0.11012 -0.08951 100 2S -0.00027 -0.00878 0.00075 0.15894 -0.01643 101 12 H 1S 0.00015 0.00457 0.00018 0.11012 -0.08952 102 2S -0.00027 0.00878 0.00073 -0.15894 -0.01643 103 13 H 1S 0.02606 0.00000 0.00000 -0.30843 0.00000 104 2S -0.16753 0.00000 0.00000 -0.29411 0.00000 105 14 H 1S -0.02685 0.00000 0.00000 -0.30904 0.00000 106 2S 0.16671 0.00000 0.00000 -0.29498 0.00000 76 77 78 79 80 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.78971 1.83840 1.87535 1.89159 1.97010 1 1 C 1S -0.01785 0.00005 0.01104 0.03372 -0.01143 2 2S -0.04124 0.00024 0.37423 0.36366 -0.16879 3 2PX 0.09083 -0.00011 0.05092 -0.04590 0.01515 4 2PY -0.00332 0.00019 0.00251 -0.04505 -0.17126 5 2PZ 0.00002 0.00289 0.00011 -0.00003 -0.00011 6 3S 0.51769 -0.00153 -0.80343 -3.62080 0.67261 7 3PX -0.56412 0.00092 0.03273 -0.60622 -0.36447 8 3PY -0.23783 0.00001 -0.52490 -2.66697 0.05499 9 3PZ -0.00082 -0.25718 -0.00053 -0.00127 0.00005 10 4XX -0.04222 0.00024 -0.13132 -0.02986 -0.02553 11 4YY 0.28314 -0.00051 0.01331 0.17952 0.36497 12 4ZZ -0.28427 0.00027 0.16857 -0.20820 -0.30014 13 4XY 0.01135 -0.00040 0.30000 0.03143 0.30559 14 4XZ 0.00053 0.19308 0.00001 0.00008 0.00021 15 4YZ -0.00077 -0.44570 -0.00035 0.00013 0.00035 16 2 C 1S -0.01785 0.00005 0.01104 -0.03372 -0.01143 17 2S -0.04124 0.00025 0.37423 -0.36366 -0.16882 18 2PX -0.09083 0.00009 -0.05092 -0.04590 -0.01515 19 2PY -0.00332 0.00019 0.00250 0.04505 -0.17128 20 2PZ 0.00002 0.00289 0.00011 0.00003 -0.00011 21 3S 0.51769 -0.00150 -0.80346 3.62078 0.67266 22 3PX 0.56413 -0.00095 -0.03271 -0.60623 0.36447 23 3PY -0.23782 0.00007 -0.52492 2.66696 0.05502 24 3PZ -0.00084 -0.25718 -0.00052 0.00130 0.00005 25 4XX -0.04222 0.00025 -0.13132 0.02986 -0.02554 26 4YY 0.28314 -0.00052 0.01331 -0.17953 0.36500 27 4ZZ -0.28427 0.00028 0.16856 0.20820 -0.30016 28 4XY -0.01135 0.00041 -0.30000 0.03143 -0.30558 29 4XZ -0.00054 -0.19308 -0.00001 0.00009 -0.00021 30 4YZ -0.00078 -0.44570 -0.00034 -0.00010 0.00035 31 3 C 1S 0.02381 -0.00008 -0.06581 0.07421 0.00000 32 2S -0.05850 -0.00049 -0.23429 1.10373 0.00000 33 2PX 0.16471 -0.00027 -0.05689 -0.05590 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 -0.10356 35 2PZ 0.00000 -0.01988 -0.00013 0.00002 0.00000 36 3S -0.52509 0.00289 1.83671 -5.54137 -0.00002 37 3PX -0.54853 -0.00008 -0.40674 2.18255 0.00001 38 3PY 0.00000 0.00000 0.00000 0.00000 0.54863 39 3PZ 0.00250 0.95382 0.00040 0.00135 0.00000 40 4XX 0.47328 -0.00134 0.20833 -0.45932 0.00000 41 4YY -0.13740 0.00036 -0.39858 -0.01577 0.00000 42 4ZZ -0.36082 0.00104 0.18975 0.44210 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.03745 44 4XZ 0.00088 0.13781 0.00005 -0.00048 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00019 46 4 C 1S -0.01785 0.00005 0.01104 -0.03372 0.01143 47 2S -0.04124 0.00025 0.37423 -0.36366 0.16882 48 2PX -0.09083 0.00009 -0.05092 -0.04590 0.01515 49 2PY 0.00332 -0.00019 -0.00251 -0.04505 -0.17128 50 2PZ 0.00002 0.00289 0.00011 0.00003 0.00011 51 3S 0.51769 -0.00150 -0.80346 3.62078 -0.67264 52 3PX 0.56412 -0.00095 -0.03272 -0.60622 -0.36447 53 3PY 0.23783 -0.00007 0.52492 -2.66696 0.05500 54 3PZ -0.00084 -0.25718 -0.00052 0.00130 -0.00005 55 4XX -0.04222 0.00025 -0.13132 0.02986 0.02554 56 4YY 0.28314 -0.00052 0.01331 -0.17952 -0.36500 57 4ZZ -0.28427 0.00028 0.16857 0.20820 0.30016 58 4XY 0.01135 -0.00041 0.30000 -0.03143 -0.30558 59 4XZ -0.00053 -0.19308 -0.00001 0.00009 0.00021 60 4YZ 0.00078 0.44570 0.00034 0.00010 0.00035 61 5 C 1S -0.01785 0.00005 0.01104 0.03372 0.01143 62 2S -0.04124 0.00024 0.37423 0.36366 0.16879 63 2PX 0.09083 -0.00011 0.05092 -0.04590 -0.01515 64 2PY 0.00332 -0.00019 -0.00250 0.04505 -0.17126 65 2PZ 0.00002 0.00289 0.00011 -0.00003 0.00011 66 3S 0.51769 -0.00153 -0.80344 -3.62079 -0.67264 67 3PX -0.56412 0.00092 0.03272 -0.60622 0.36447 68 3PY 0.23782 -0.00001 0.52491 2.66697 0.05501 69 3PZ -0.00082 -0.25718 -0.00053 -0.00127 -0.00005 70 4XX -0.04222 0.00024 -0.13132 -0.02987 0.02553 71 4YY 0.28313 -0.00051 0.01331 0.17953 -0.36497 72 4ZZ -0.28427 0.00027 0.16856 -0.20820 0.30014 73 4XY -0.01135 0.00040 -0.30000 -0.03143 0.30559 74 4XZ 0.00053 0.19308 0.00001 0.00008 -0.00021 75 4YZ 0.00077 0.44570 0.00035 -0.00013 0.00034 76 6 C 1S 0.02381 -0.00008 -0.06581 -0.07421 0.00000 77 2S -0.05850 -0.00049 -0.23429 -1.10373 -0.00001 78 2PX -0.16471 0.00027 0.05689 -0.05590 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 -0.10357 80 2PZ 0.00000 -0.01988 -0.00013 -0.00002 0.00000 81 3S -0.52508 0.00291 1.83668 5.54139 0.00002 82 3PX 0.54852 0.00012 0.40673 2.18256 0.00001 83 3PY 0.00000 0.00000 0.00000 0.00000 0.54865 84 3PZ 0.00248 0.95382 0.00041 -0.00139 0.00000 85 4XX 0.47328 -0.00127 0.20832 0.45932 0.00000 86 4YY -0.13740 0.00033 -0.39858 0.01577 0.00000 87 4ZZ -0.36081 0.00101 0.18975 -0.44210 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 -0.03741 89 4XZ -0.00087 -0.13781 -0.00005 -0.00046 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00019 91 7 H 1S -0.30213 0.00092 -0.19965 -0.35147 -0.47171 92 2S -0.25420 0.00015 -0.04661 -0.54967 0.02467 93 8 H 1S -0.30213 0.00095 -0.19965 0.35147 -0.47171 94 2S -0.25420 0.00017 -0.04662 0.54967 0.02467 95 9 H 1S 0.15751 -0.29290 -0.32092 0.14179 0.00000 96 2S 0.10451 -0.26154 -0.01122 0.02291 0.00000 97 10 H 1S 0.15884 0.29195 -0.32060 0.14218 0.00000 98 2S 0.10610 0.26090 -0.01092 0.02269 0.00000 99 11 H 1S -0.30213 0.00095 -0.19965 0.35147 0.47172 100 2S -0.25420 0.00017 -0.04662 0.54967 -0.02466 101 12 H 1S -0.30213 0.00092 -0.19965 -0.35147 0.47171 102 2S -0.25420 0.00015 -0.04662 -0.54967 -0.02467 103 13 H 1S 0.15752 -0.29290 -0.32092 -0.14177 0.00000 104 2S 0.10452 -0.26153 -0.01122 -0.02290 0.00000 105 14 H 1S 0.15883 0.29196 -0.32059 -0.14220 0.00000 106 2S 0.10609 0.26091 -0.01092 -0.02271 0.00000 81 82 83 84 85 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.98031 1.99198 2.01666 2.12930 2.13617 1 1 C 1S -0.00863 0.02030 0.00003 -0.00020 0.00001 2 2S 0.38138 0.24728 0.00038 -0.00259 -0.00025 3 2PX 0.03232 0.16279 0.00046 -0.00128 -0.00023 4 2PY 0.22589 0.08970 -0.00017 -0.00044 -0.00008 5 2PZ 0.00008 0.00010 0.05638 0.05726 -0.02697 6 3S -0.39724 -0.48931 -0.00296 0.00216 -0.00026 7 3PX -0.09252 -0.16039 -0.00115 0.00216 -0.00025 8 3PY -0.08493 -0.04974 -0.00093 0.00245 0.00048 9 3PZ -0.00004 0.00004 -0.57652 0.06986 -0.27135 10 4XX 0.12493 -0.26973 0.00022 0.00207 -0.00025 11 4YY -0.27686 0.06663 0.00027 -0.00073 0.00060 12 4ZZ 0.18442 0.30187 -0.00054 -0.00213 -0.00035 13 4XY 0.09695 -0.32594 -0.00036 -0.00061 0.00023 14 4XZ -0.00017 -0.00032 -0.07123 -0.20861 -0.29593 15 4YZ -0.00032 0.00008 -0.45914 0.27901 -0.41073 16 2 C 1S 0.00863 0.02030 -0.00003 -0.00020 -0.00002 17 2S -0.38137 0.24728 -0.00038 -0.00259 0.00023 18 2PX 0.03233 -0.16279 0.00045 0.00127 -0.00022 19 2PY -0.22588 0.08970 0.00017 -0.00044 0.00008 20 2PZ -0.00008 0.00010 -0.05638 0.05726 0.02698 21 3S 0.39720 -0.48932 0.00299 0.00220 0.00028 22 3PX -0.09255 0.16038 -0.00113 -0.00218 -0.00027 23 3PY 0.08492 -0.04975 0.00096 0.00248 -0.00046 24 3PZ 0.00004 0.00000 0.57652 0.06984 0.27135 25 4XX -0.12492 -0.26973 -0.00024 0.00207 0.00027 26 4YY 0.27683 0.06663 -0.00025 -0.00074 -0.00060 27 4ZZ -0.18440 0.30187 0.00055 -0.00213 0.00033 28 4XY 0.09698 0.32594 -0.00033 0.00061 0.00024 29 4XZ -0.00017 0.00033 -0.07123 0.20863 -0.29592 30 4YZ 0.00032 0.00005 0.45915 0.27897 0.41075 31 3 C 1S 0.00000 0.00252 0.00005 0.00000 0.00000 32 2S 0.00000 -0.54178 0.00082 0.00000 0.00000 33 2PX 0.00000 0.17516 0.00001 0.00000 0.00000 34 2PY 0.16997 0.00000 0.00000 0.00110 0.00000 35 2PZ 0.00000 0.00014 0.00926 0.00000 0.00000 36 3S -0.00001 0.88846 -0.00310 0.00000 0.00000 37 3PX 0.00000 -0.28676 0.00218 0.00000 0.00000 38 3PY -0.35104 0.00000 0.00000 0.00019 0.00008 39 3PZ 0.00000 -0.00017 -1.09144 0.00000 0.00000 40 4XX 0.00000 0.20072 0.00094 0.00000 0.00000 41 4YY 0.00000 -0.13623 -0.00084 0.00000 0.00000 42 4ZZ 0.00000 -0.00807 -0.00006 0.00000 0.00000 43 4XY 0.52911 0.00000 0.00000 -0.00047 -0.00037 44 4XZ 0.00000 0.00056 -0.32093 0.00000 0.00000 45 4YZ 0.00043 0.00000 0.00000 0.63495 0.39277 46 4 C 1S -0.00863 0.02030 -0.00003 0.00020 0.00002 47 2S 0.38137 0.24728 -0.00038 0.00259 -0.00023 48 2PX -0.03232 -0.16279 0.00045 -0.00127 0.00022 49 2PY -0.22588 -0.08970 -0.00017 -0.00044 0.00008 50 2PZ 0.00008 0.00010 -0.05638 -0.05726 -0.02698 51 3S -0.39718 -0.48932 0.00299 -0.00220 -0.00028 52 3PX 0.09255 0.16039 -0.00113 0.00218 0.00027 53 3PY 0.08492 0.04975 -0.00096 0.00248 -0.00046 54 3PZ -0.00004 0.00000 0.57652 -0.06984 -0.27135 55 4XX 0.12492 -0.26973 -0.00024 -0.00207 -0.00027 56 4YY -0.27683 0.06663 -0.00025 0.00074 0.00060 57 4ZZ 0.18440 0.30187 0.00055 0.00213 -0.00033 58 4XY 0.09698 -0.32594 0.00033 0.00061 0.00024 59 4XZ 0.00017 0.00033 -0.07123 -0.20864 0.29592 60 4YZ 0.00032 -0.00005 -0.45914 0.27898 0.41075 61 5 C 1S 0.00863 0.02030 0.00003 0.00020 -0.00001 62 2S -0.38139 0.24727 0.00038 0.00259 0.00025 63 2PX -0.03233 0.16279 0.00046 0.00128 0.00023 64 2PY 0.22589 -0.08970 0.00017 -0.00044 -0.00008 65 2PZ -0.00008 0.00010 0.05638 -0.05726 0.02697 66 3S 0.39725 -0.48931 -0.00296 -0.00216 0.00026 67 3PX 0.09252 -0.16038 -0.00115 -0.00216 0.00025 68 3PY -0.08493 0.04974 0.00093 0.00245 0.00048 69 3PZ 0.00004 0.00004 -0.57652 -0.06986 0.27135 70 4XX -0.12492 -0.26973 0.00022 -0.00207 0.00025 71 4YY 0.27686 0.06663 0.00027 0.00073 -0.00060 72 4ZZ -0.18443 0.30187 -0.00054 0.00213 0.00035 73 4XY 0.09695 0.32594 0.00036 -0.00061 0.00023 74 4XZ 0.00017 -0.00032 -0.07123 0.20861 0.29593 75 4YZ -0.00032 -0.00008 0.45915 0.27900 -0.41073 76 6 C 1S 0.00000 0.00252 -0.00004 0.00000 0.00000 77 2S 0.00000 -0.54178 -0.00083 0.00000 0.00000 78 2PX 0.00000 -0.17516 0.00000 0.00000 0.00000 79 2PY -0.16996 0.00000 0.00000 0.00110 0.00001 80 2PZ 0.00000 0.00014 -0.00926 0.00000 0.00000 81 3S -0.00001 0.88844 0.00303 0.00000 0.00000 82 3PX 0.00000 0.28675 0.00215 0.00000 0.00000 83 3PY 0.35099 0.00000 0.00000 0.00019 -0.00008 84 3PZ 0.00000 -0.00025 1.09144 0.00000 0.00000 85 4XX 0.00000 0.20072 -0.00092 0.00000 0.00000 86 4YY 0.00000 -0.13623 0.00084 0.00000 0.00000 87 4ZZ 0.00000 -0.00807 0.00004 0.00000 0.00000 88 4XY 0.52912 0.00000 0.00000 0.00047 -0.00037 89 4XZ 0.00000 -0.00054 -0.32093 0.00000 0.00000 90 4YZ -0.00043 0.00000 0.00000 0.63498 -0.39272 91 7 H 1S 0.11843 0.23525 0.00020 0.00057 -0.00005 92 2S 0.01892 -0.01004 -0.00042 0.00095 0.00009 93 8 H 1S -0.11839 0.23525 -0.00019 0.00057 0.00005 94 2S -0.01892 -0.01004 0.00042 0.00095 -0.00008 95 9 H 1S 0.00000 -0.07850 0.39927 0.00000 0.00000 96 2S 0.00000 -0.06573 0.21294 0.00000 0.00000 97 10 H 1S 0.00000 -0.07821 -0.39954 0.00000 0.00000 98 2S 0.00000 -0.06579 -0.21273 0.00000 0.00000 99 11 H 1S 0.11839 0.23525 -0.00019 -0.00057 -0.00005 100 2S 0.01892 -0.01004 0.00042 -0.00095 0.00008 101 12 H 1S -0.11843 0.23525 0.00020 -0.00057 0.00005 102 2S -0.01892 -0.01004 -0.00042 -0.00095 -0.00009 103 13 H 1S 0.00000 -0.07848 -0.39926 0.00000 0.00000 104 2S 0.00000 -0.06571 -0.21295 0.00000 0.00000 105 14 H 1S 0.00000 -0.07823 0.39955 0.00000 0.00000 106 2S 0.00000 -0.06581 0.21272 0.00000 0.00000 86 87 88 89 90 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.17974 2.23135 2.30317 2.35082 2.38525 1 1 C 1S 0.03647 0.02083 0.00005 0.02424 -0.00005 2 2S 0.44704 0.65908 0.00002 0.05537 -0.00033 3 2PX 0.24447 -0.19228 0.00002 0.01729 0.00006 4 2PY 0.05812 0.23653 -0.00033 -0.07994 0.00014 5 2PZ 0.00028 0.00037 0.03181 -0.00007 -0.07611 6 3S -0.36964 -3.11781 -0.00196 -0.89653 0.00396 7 3PX -0.39695 -0.55048 0.00036 0.19910 0.00152 8 3PY -0.42241 -2.31485 -0.00134 -0.52534 0.00133 9 3PZ 0.00026 -0.00166 -0.03290 -0.00010 -0.05865 10 4XX -0.40150 -0.15708 0.00069 0.21309 0.00020 11 4YY 0.13199 0.01510 -0.00132 -0.47357 0.00028 12 4ZZ 0.42363 0.00614 0.00042 0.20100 -0.00040 13 4XY 0.14265 0.15943 0.00037 0.06009 0.00045 14 4XZ -0.00097 0.00134 -0.01783 -0.00006 -0.34340 15 4YZ 0.00143 -0.00092 0.16286 -0.00071 -0.21759 16 2 C 1S 0.03647 -0.02083 0.00005 0.02424 0.00004 17 2S 0.44704 -0.65908 0.00004 0.05537 0.00032 18 2PX -0.24447 -0.19228 -0.00001 -0.01729 0.00007 19 2PY 0.05812 -0.23653 -0.00032 -0.07994 -0.00013 20 2PZ 0.00029 -0.00037 0.03182 -0.00007 0.07611 21 3S -0.36966 3.11781 -0.00210 -0.89652 -0.00385 22 3PX 0.39695 -0.55048 -0.00032 -0.19910 0.00155 23 3PY -0.42242 2.31485 -0.00140 -0.52534 -0.00127 24 3PZ 0.00027 0.00167 -0.03290 -0.00009 0.05865 25 4XX -0.40151 0.15707 0.00069 0.21309 -0.00022 26 4YY 0.13199 -0.01509 -0.00133 -0.47357 -0.00024 27 4ZZ 0.42363 -0.00614 0.00043 0.20100 0.00037 28 4XY -0.14266 0.15943 -0.00037 -0.06009 0.00046 29 4XZ 0.00096 0.00134 0.01783 0.00004 -0.34340 30 4YZ 0.00144 0.00093 0.16286 -0.00068 0.21760 31 3 C 1S 0.00000 0.06239 -0.00015 -0.05922 -0.00003 32 2S 0.00000 0.37550 -0.00048 -0.29043 -0.00057 33 2PX 0.00000 0.10976 -0.00044 -0.12522 -0.00005 34 2PY -0.19013 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 -0.00005 0.07324 -0.00025 0.06069 36 3S 0.00001 -4.06098 0.00418 1.86425 0.00249 37 3PX 0.00000 1.09007 -0.00289 -0.94762 -0.00177 38 3PY -0.01274 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 -0.00035 0.19301 -0.00148 0.15281 40 4XX 0.00000 -0.07370 0.00017 0.46945 -0.00038 41 4YY 0.00000 0.52243 0.00013 0.06351 -0.00011 42 4ZZ 0.00000 -0.49644 -0.00036 -0.53417 0.00053 43 4XY 0.02150 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00088 0.78768 -0.00118 0.62566 45 4YZ 0.00351 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.03647 -0.02083 0.00005 0.02424 0.00004 47 2S -0.44704 -0.65908 0.00004 0.05537 0.00032 48 2PX 0.24447 -0.19228 -0.00001 -0.01729 0.00007 49 2PY 0.05812 0.23653 0.00032 0.07994 0.00013 50 2PZ -0.00029 -0.00037 0.03181 -0.00007 0.07611 51 3S 0.36964 3.11781 -0.00210 -0.89652 -0.00385 52 3PX -0.39695 -0.55048 -0.00032 -0.19910 0.00155 53 3PY -0.42241 -2.31485 0.00140 0.52534 0.00127 54 3PZ -0.00027 0.00167 -0.03290 -0.00009 0.05865 55 4XX 0.40150 0.15708 0.00069 0.21309 -0.00022 56 4YY -0.13199 -0.01510 -0.00133 -0.47357 -0.00024 57 4ZZ -0.42363 -0.00614 0.00043 0.20100 0.00037 58 4XY -0.14265 -0.15943 0.00037 0.06009 -0.00046 59 4XZ -0.00096 0.00134 0.01784 0.00004 -0.34340 60 4YZ 0.00144 -0.00093 -0.16286 0.00068 -0.21759 61 5 C 1S -0.03647 0.02083 0.00005 0.02424 -0.00005 62 2S -0.44704 0.65908 0.00002 0.05537 -0.00033 63 2PX -0.24447 -0.19228 0.00002 0.01729 0.00006 64 2PY 0.05812 -0.23653 0.00033 0.07994 -0.00014 65 2PZ -0.00028 0.00037 0.03182 -0.00007 -0.07611 66 3S 0.36965 -3.11781 -0.00196 -0.89652 0.00395 67 3PX 0.39695 -0.55048 0.00036 0.19910 0.00152 68 3PY -0.42242 2.31485 0.00134 0.52534 -0.00132 69 3PZ -0.00026 -0.00166 -0.03290 -0.00010 -0.05865 70 4XX 0.40151 -0.15707 0.00069 0.21309 0.00020 71 4YY -0.13199 0.01509 -0.00132 -0.47357 0.00028 72 4ZZ -0.42363 0.00614 0.00042 0.20100 -0.00040 73 4XY 0.14266 -0.15943 -0.00037 -0.06009 -0.00045 74 4XZ 0.00097 0.00134 -0.01783 -0.00006 -0.34340 75 4YZ 0.00143 0.00092 -0.16286 0.00071 0.21759 76 6 C 1S 0.00000 -0.06239 -0.00015 -0.05922 0.00004 77 2S 0.00000 -0.37550 -0.00046 -0.29043 0.00060 78 2PX 0.00000 0.10976 0.00044 0.12522 -0.00006 79 2PY -0.19013 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00004 0.07324 -0.00025 -0.06069 81 3S -0.00001 4.06098 0.00407 1.86425 -0.00270 82 3PX 0.00000 1.09007 0.00283 0.94762 -0.00186 83 3PY -0.01274 0.00000 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00035 0.19301 -0.00148 -0.15281 85 4XX 0.00000 0.07370 0.00018 0.46945 0.00033 86 4YY 0.00000 -0.52243 0.00014 0.06351 0.00009 87 4ZZ 0.00000 0.49644 -0.00038 -0.53417 -0.00046 88 4XY -0.02151 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00086 -0.78768 0.00126 0.62566 90 4YZ 0.00349 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.11669 -0.22047 0.00015 0.15219 -0.00009 92 2S -0.15717 -0.54333 -0.00026 -0.11834 0.00036 93 8 H 1S -0.11669 0.22047 0.00015 0.15219 0.00008 94 2S -0.15718 0.54333 -0.00028 -0.11833 -0.00035 95 9 H 1S 0.00000 0.44396 -0.43625 0.03335 -0.35174 96 2S 0.00000 -0.01518 0.11417 0.06365 0.08309 97 10 H 1S 0.00000 0.44366 0.43673 0.03089 0.35182 98 2S 0.00000 -0.01545 -0.11363 0.06424 -0.08297 99 11 H 1S 0.11669 0.22047 0.00015 0.15219 0.00008 100 2S 0.15717 0.54333 -0.00028 -0.11833 -0.00035 101 12 H 1S 0.11669 -0.22047 0.00015 0.15219 -0.00009 102 2S 0.15718 -0.54333 -0.00026 -0.11833 0.00036 103 13 H 1S 0.00000 -0.44397 -0.43624 0.03339 0.35174 104 2S 0.00000 0.01518 0.11417 0.06364 -0.08309 105 14 H 1S 0.00000 -0.44366 0.43673 0.03086 -0.35182 106 2S 0.00000 0.01545 -0.11364 0.06424 0.08296 91 92 93 94 95 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.38673 2.53138 2.55014 2.57272 2.59635 1 1 C 1S -0.00003 0.04064 0.05850 0.00018 -0.07909 2 2S -0.00168 0.05258 0.22693 0.00068 -0.59262 3 2PX 0.00061 0.21895 -0.06479 -0.00071 0.05108 4 2PY -0.00061 -0.17710 -0.03430 0.00007 0.01797 5 2PZ 0.06074 -0.00014 -0.00014 0.06371 0.00008 6 3S 0.00828 -0.65817 -2.11512 -0.00723 4.84551 7 3PX 0.00187 -0.00126 -0.60679 -0.00298 0.94616 8 3PY 0.00599 -0.25281 -0.70637 -0.00285 2.30010 9 3PZ 0.10639 -0.00020 -0.00053 0.06625 0.00118 10 4XX 0.00066 -0.23543 -0.18160 -0.00113 0.12611 11 4YY -0.00015 0.12983 -0.31663 -0.00020 0.42233 12 4ZZ 0.00011 0.26613 0.51219 0.00124 -0.51867 13 4XY -0.00073 0.27036 -0.28392 -0.00026 0.02316 14 4XZ 0.53525 0.00026 -0.00120 0.56925 0.00048 15 4YZ -0.20861 -0.00026 -0.00018 -0.17928 0.00060 16 2 C 1S 0.00003 0.04064 -0.05850 -0.00017 0.07909 17 2S 0.00168 0.05257 -0.22693 -0.00068 0.59262 18 2PX 0.00060 -0.21895 -0.06479 -0.00072 0.05108 19 2PY 0.00061 -0.17710 0.03430 -0.00007 -0.01797 20 2PZ -0.06074 -0.00014 0.00014 -0.06371 -0.00008 21 3S -0.00827 -0.65814 2.11512 0.00721 -4.84552 22 3PX 0.00188 0.00125 -0.60679 -0.00299 0.94617 23 3PY -0.00599 -0.25279 0.70637 0.00285 -2.30011 24 3PZ -0.10639 -0.00020 0.00054 -0.06625 -0.00120 25 4XX -0.00067 -0.23543 0.18161 0.00114 -0.12611 26 4YY 0.00018 0.12983 0.31662 0.00019 -0.42232 27 4ZZ -0.00012 0.26613 -0.51219 -0.00124 0.51868 28 4XY -0.00073 -0.27035 -0.28393 -0.00026 0.02316 29 4XZ 0.53525 -0.00028 -0.00120 0.56925 0.00048 30 4YZ 0.20861 -0.00027 0.00019 0.17928 -0.00061 31 3 C 1S -0.00013 -0.04906 0.00000 0.00000 -0.10981 32 2S -0.00112 -0.11350 0.00000 0.00000 -0.52197 33 2PX -0.00015 -0.10884 0.00000 0.00000 -0.23510 34 2PY 0.00000 0.00000 0.11290 0.00079 0.00000 35 2PZ -0.02496 -0.00012 0.00000 0.00000 -0.00018 36 3S 0.01006 1.18820 -0.00001 0.00000 5.01126 37 3PX -0.00327 -0.50081 0.00000 0.00000 -2.04559 38 3PY 0.00000 0.00000 0.56102 0.00092 0.00000 39 3PZ 0.00432 -0.00017 0.00000 0.00000 -0.00147 40 4XX -0.00025 -0.23716 0.00000 0.00000 0.35188 41 4YY -0.00134 0.65283 0.00000 0.00000 0.01263 42 4ZZ 0.00178 -0.49583 0.00000 0.00000 -0.42819 43 4XY 0.00000 0.00000 -0.39120 -0.00103 0.00000 44 4XZ 0.38115 0.00034 0.00000 0.00000 0.00056 45 4YZ 0.00000 0.00000 -0.00087 0.40197 0.00000 46 4 C 1S 0.00003 0.04064 0.05850 0.00018 0.07909 47 2S 0.00168 0.05258 0.22693 0.00068 0.59262 48 2PX 0.00060 -0.21895 0.06479 0.00072 0.05108 49 2PY -0.00061 0.17710 0.03430 -0.00007 0.01797 50 2PZ -0.06074 -0.00014 -0.00014 0.06371 -0.00008 51 3S -0.00827 -0.65815 -2.11511 -0.00722 -4.84552 52 3PX 0.00188 0.00126 0.60679 0.00299 0.94617 53 3PY 0.00599 0.25279 0.70636 0.00285 2.30011 54 3PZ -0.10639 -0.00020 -0.00054 0.06625 -0.00120 55 4XX -0.00067 -0.23543 -0.18161 -0.00114 -0.12611 56 4YY 0.00018 0.12983 -0.31662 -0.00019 -0.42232 57 4ZZ -0.00012 0.26613 0.51219 0.00124 0.51868 58 4XY 0.00073 0.27035 -0.28393 -0.00026 -0.02316 59 4XZ 0.53525 -0.00028 0.00120 -0.56925 0.00048 60 4YZ -0.20861 0.00027 0.00019 0.17928 0.00061 61 5 C 1S -0.00003 0.04064 -0.05850 -0.00018 -0.07909 62 2S -0.00168 0.05258 -0.22693 -0.00068 -0.59262 63 2PX 0.00061 0.21896 0.06479 0.00071 0.05108 64 2PY 0.00061 0.17710 -0.03431 0.00007 -0.01797 65 2PZ 0.06074 -0.00014 0.00014 -0.06371 0.00008 66 3S 0.00828 -0.65816 2.11512 0.00724 4.84552 67 3PX 0.00187 -0.00125 0.60679 0.00298 0.94617 68 3PY -0.00599 0.25280 -0.70636 -0.00286 -2.30010 69 3PZ 0.10639 -0.00020 0.00053 -0.06625 0.00118 70 4XX 0.00066 -0.23542 0.18161 0.00113 0.12611 71 4YY -0.00015 0.12983 0.31663 0.00020 0.42232 72 4ZZ 0.00011 0.26613 -0.51219 -0.00124 -0.51867 73 4XY 0.00073 -0.27036 -0.28392 -0.00026 -0.02316 74 4XZ 0.53525 0.00026 0.00120 -0.56925 0.00048 75 4YZ 0.20861 0.00026 -0.00018 -0.17928 -0.00060 76 6 C 1S 0.00013 -0.04906 0.00000 0.00000 0.10981 77 2S 0.00112 -0.11351 0.00000 0.00000 0.52197 78 2PX -0.00015 0.10884 0.00000 0.00000 -0.23510 79 2PY 0.00000 0.00000 -0.11290 -0.00079 0.00000 80 2PZ 0.02496 -0.00012 0.00000 0.00000 0.00018 81 3S -0.01009 1.18823 0.00000 0.00000 -5.01125 82 3PX -0.00327 0.50083 0.00000 0.00000 -2.04559 83 3PY 0.00000 0.00000 -0.56103 -0.00094 0.00000 84 3PZ -0.00432 -0.00018 0.00000 0.00000 0.00146 85 4XX 0.00022 -0.23715 0.00000 0.00000 -0.35189 86 4YY 0.00136 0.65283 0.00000 0.00000 -0.01262 87 4ZZ -0.00178 -0.49583 0.00000 0.00000 0.42819 88 4XY 0.00000 0.00000 -0.39121 -0.00105 0.00000 89 4XZ 0.38115 -0.00033 0.00000 0.00000 0.00056 90 4YZ 0.00000 0.00000 0.00087 -0.40197 0.00000 91 7 H 1S 0.00077 -0.11025 0.31436 0.00022 -0.17668 92 2S 0.00145 0.05922 -0.30630 -0.00108 0.50361 93 8 H 1S -0.00078 -0.11025 -0.31436 -0.00022 0.17668 94 2S -0.00144 0.05923 0.30630 0.00108 -0.50361 95 9 H 1S -0.15114 0.14436 0.00000 0.00000 -0.14622 96 2S 0.07146 -0.06299 0.00000 0.00000 0.06471 97 10 H 1S 0.14916 0.14453 0.00000 0.00000 -0.14642 98 2S -0.07115 -0.06294 0.00000 0.00000 0.06458 99 11 H 1S -0.00078 -0.11025 0.31436 0.00022 0.17668 100 2S -0.00144 0.05922 -0.30630 -0.00108 -0.50361 101 12 H 1S 0.00077 -0.11025 -0.31436 -0.00022 -0.17668 102 2S 0.00145 0.05922 0.30630 0.00108 0.50361 103 13 H 1S 0.15115 0.14436 0.00000 0.00000 0.14623 104 2S -0.07146 -0.06298 0.00000 0.00000 -0.06471 105 14 H 1S -0.14916 0.14453 0.00000 0.00000 0.14642 106 2S 0.07115 -0.06294 0.00000 0.00000 -0.06458 96 97 98 99 100 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.62224 2.71787 2.73951 2.99509 3.16499 1 1 C 1S -0.03251 -0.04991 0.02243 0.01809 0.05254 2 2S 0.08385 0.13697 -0.17981 0.03587 -0.13558 3 2PX -0.05627 0.45912 -0.43660 0.31219 -0.23776 4 2PY 0.19921 -0.02966 -0.00973 -0.06824 0.00650 5 2PZ 0.00010 0.00006 -0.00001 -0.00002 0.00002 6 3S 0.87778 1.60514 -1.06184 0.40445 -1.57797 7 3PX -0.47345 0.95203 -1.02187 1.43656 -0.21156 8 3PY 0.36477 0.32403 0.34725 -0.74292 -0.71616 9 3PZ 0.00030 0.00005 0.00006 -0.00075 -0.00045 10 4XX -0.13111 0.66076 -0.66791 0.45453 -0.42901 11 4YY 0.31612 -0.30861 0.38191 -0.34597 0.28033 12 4ZZ -0.17595 -0.37734 0.21922 0.04458 0.29111 13 4XY -0.29269 -0.36979 -0.41035 0.54012 0.54749 14 4XZ -0.00015 0.00042 -0.00024 0.00018 0.00047 15 4YZ 0.00033 -0.00033 -0.00004 -0.00029 -0.00011 16 2 C 1S -0.03252 0.04991 -0.02243 -0.01809 -0.05254 17 2S 0.08385 -0.13697 0.17981 -0.03587 0.13558 18 2PX 0.05627 0.45912 -0.43660 0.31219 -0.23776 19 2PY 0.19921 0.02966 0.00972 0.06824 -0.00650 20 2PZ 0.00010 -0.00006 0.00001 0.00002 -0.00001 21 3S 0.87784 -1.60513 1.06183 -0.40445 1.57797 22 3PX 0.47343 0.95204 -1.02187 1.43656 -0.21156 23 3PY 0.36478 -0.32402 -0.34726 0.74292 0.71616 24 3PZ 0.00030 -0.00005 -0.00005 0.00075 0.00045 25 4XX -0.13110 -0.66076 0.66791 -0.45453 0.42901 26 4YY 0.31612 0.30862 -0.38191 0.34597 -0.28033 27 4ZZ -0.17596 0.37734 -0.21922 -0.04458 -0.29111 28 4XY 0.29269 -0.36979 -0.41035 0.54012 0.54749 29 4XZ 0.00016 0.00043 -0.00025 0.00018 0.00047 30 4YZ 0.00034 0.00033 0.00004 0.00029 0.00011 31 3 C 1S 0.00000 0.00000 -0.03680 0.00000 0.06967 32 2S 0.00000 0.00000 0.16544 0.00000 -0.04434 33 2PX 0.00000 0.00000 -0.15005 0.00000 0.11854 34 2PY 0.24347 -0.25445 0.00000 0.29874 0.00000 35 2PZ 0.00000 0.00000 -0.00010 0.00000 0.00013 36 3S -0.00001 0.00000 0.77698 0.00000 -1.81466 37 3PX 0.00000 0.00000 -0.12639 0.00000 0.54247 38 3PY 1.07264 0.14118 0.00000 1.34616 0.00000 39 3PZ 0.00000 0.00000 -0.00036 0.00000 0.00035 40 4XX 0.00000 0.00000 -0.01434 0.00000 0.37248 41 4YY 0.00000 0.00000 0.10814 0.00000 -0.44788 42 4ZZ 0.00000 0.00000 -0.16718 0.00000 0.31460 43 4XY -0.80701 0.06344 0.00000 -0.61200 0.00000 44 4XZ 0.00000 0.00000 0.00047 0.00000 -0.00023 45 4YZ -0.00064 0.00087 0.00000 -0.00056 0.00000 46 4 C 1S 0.03252 -0.04991 -0.02243 0.01809 -0.05254 47 2S -0.08385 0.13697 0.17981 0.03587 0.13558 48 2PX -0.05627 -0.45912 -0.43660 -0.31219 -0.23776 49 2PY 0.19921 0.02966 -0.00973 0.06824 0.00650 50 2PZ -0.00010 0.00006 0.00001 -0.00002 -0.00001 51 3S -0.87782 1.60512 1.06184 0.40445 1.57797 52 3PX -0.47343 -0.95204 -1.02188 -1.43656 -0.21156 53 3PY 0.36477 -0.32402 0.34725 0.74292 -0.71616 54 3PZ -0.00030 0.00005 -0.00005 -0.00075 0.00045 55 4XX 0.13110 0.66076 0.66791 0.45453 0.42901 56 4YY -0.31612 -0.30862 -0.38191 -0.34597 -0.28033 57 4ZZ 0.17596 -0.37734 -0.21922 0.04458 -0.29111 58 4XY 0.29269 -0.36979 0.41035 0.54012 -0.54749 59 4XZ -0.00016 -0.00043 -0.00025 -0.00018 0.00047 60 4YZ 0.00034 0.00033 -0.00004 0.00029 -0.00011 61 5 C 1S 0.03251 0.04991 0.02243 -0.01809 0.05254 62 2S -0.08385 -0.13697 -0.17981 -0.03587 -0.13558 63 2PX 0.05627 -0.45911 -0.43660 -0.31219 -0.23776 64 2PY 0.19921 -0.02966 0.00972 -0.06824 -0.00650 65 2PZ -0.00010 -0.00006 -0.00001 0.00002 0.00002 66 3S -0.87780 -1.60513 -1.06184 -0.40445 -1.57797 67 3PX 0.47344 -0.95203 -1.02188 -1.43656 -0.21156 68 3PY 0.36477 0.32402 -0.34726 -0.74292 0.71616 69 3PZ -0.00030 -0.00005 0.00006 0.00075 -0.00045 70 4XX 0.13111 -0.66076 -0.66791 -0.45453 -0.42901 71 4YY -0.31612 0.30861 0.38192 0.34597 0.28033 72 4ZZ 0.17595 0.37734 0.21922 -0.04458 0.29111 73 4XY -0.29269 -0.36980 0.41034 0.54012 -0.54749 74 4XZ 0.00015 -0.00042 -0.00024 -0.00018 0.00047 75 4YZ 0.00033 -0.00033 0.00004 -0.00029 0.00011 76 6 C 1S 0.00000 0.00000 0.03680 0.00000 -0.06967 77 2S 0.00000 0.00000 -0.16544 0.00000 0.04434 78 2PX 0.00000 0.00000 -0.15005 0.00000 0.11854 79 2PY 0.24347 0.25446 0.00000 -0.29874 0.00000 80 2PZ 0.00000 0.00000 0.00010 0.00000 -0.00012 81 3S 0.00001 0.00000 -0.77698 0.00000 1.81467 82 3PX 0.00000 0.00000 -0.12639 0.00000 0.54248 83 3PY 1.07264 -0.14117 0.00000 -1.34616 0.00000 84 3PZ 0.00000 0.00000 0.00035 0.00000 -0.00034 85 4XX 0.00000 0.00000 0.01434 0.00000 -0.37248 86 4YY 0.00000 0.00000 -0.10813 0.00000 0.44788 87 4ZZ 0.00000 0.00000 0.16718 0.00000 -0.31460 88 4XY 0.80700 0.06345 0.00000 -0.61200 0.00000 89 4XZ 0.00000 0.00000 0.00047 0.00000 -0.00022 90 4YZ -0.00064 -0.00086 0.00000 0.00055 0.00000 91 7 H 1S -0.03649 0.17674 0.12080 -0.09810 -0.21560 92 2S 0.04013 0.09347 -0.07907 0.05551 0.00090 93 8 H 1S -0.03649 -0.17674 -0.12080 0.09810 0.21560 94 2S 0.04014 -0.09347 0.07907 -0.05551 -0.00090 95 9 H 1S 0.00000 0.00000 0.00392 0.00000 -0.02943 96 2S 0.00000 0.00000 0.03264 0.00000 0.07888 97 10 H 1S 0.00000 0.00000 0.00417 0.00000 -0.02971 98 2S 0.00000 0.00000 0.03257 0.00000 0.07913 99 11 H 1S 0.03649 0.17674 -0.12080 -0.09810 0.21560 100 2S -0.04014 0.09347 0.07907 0.05551 -0.00090 101 12 H 1S 0.03649 -0.17674 0.12080 0.09810 -0.21560 102 2S -0.04014 -0.09347 -0.07907 -0.05551 0.00090 103 13 H 1S 0.00000 0.00000 -0.00391 0.00000 0.02943 104 2S 0.00000 0.00000 -0.03264 0.00000 -0.07888 105 14 H 1S 0.00000 0.00000 -0.00417 0.00000 0.02971 106 2S 0.00000 0.00000 -0.03257 0.00000 -0.07913 101 102 103 104 105 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 4.10168 4.15166 4.21203 4.32406 4.39992 1 1 C 1S -0.19665 -0.23896 0.16978 -0.24448 0.12545 2 2S 1.35910 1.53235 -0.82841 1.39821 -0.78893 3 2PX 0.06248 0.07479 0.18550 -0.21749 -0.06312 4 2PY 0.02863 -0.05430 -0.00388 -0.04971 0.08212 5 2PZ 0.00000 0.00000 0.00001 -0.00002 0.00007 6 3S 0.34929 0.63621 -1.22898 1.54845 -0.84784 7 3PX -0.03283 -0.01394 -0.38235 0.32142 0.12022 8 3PY -0.08098 0.07245 -0.27582 0.15661 -0.22613 9 3PZ -0.00002 -0.00002 -0.00021 0.00001 -0.00014 10 4XX -0.74932 -0.88105 0.74895 -1.20182 0.49901 11 4YY -0.75015 -0.94476 0.50426 -0.94446 0.57878 12 4ZZ -0.75496 -0.93734 0.62836 -0.90275 0.48495 13 4XY -0.04055 0.02480 0.09776 0.06721 -0.09495 14 4XZ -0.00002 0.00000 0.00000 -0.00003 -0.00008 15 4YZ 0.00002 -0.00005 -0.00009 -0.00004 0.00004 16 2 C 1S -0.19665 -0.23896 -0.16978 0.24448 0.12545 17 2S 1.35910 1.53234 0.82842 -1.39821 -0.78893 18 2PX -0.06248 -0.07479 0.18550 -0.21749 0.06312 19 2PY 0.02863 -0.05430 0.00388 0.04971 0.08212 20 2PZ 0.00000 0.00000 -0.00002 0.00002 0.00007 21 3S 0.34929 0.63620 1.22898 -1.54845 -0.84784 22 3PX 0.03283 0.01394 -0.38235 0.32142 -0.12022 23 3PY -0.08098 0.07245 0.27582 -0.15661 -0.22613 24 3PZ -0.00002 -0.00002 0.00021 -0.00001 -0.00015 25 4XX -0.74932 -0.88105 -0.74896 1.20182 0.49901 26 4YY -0.75015 -0.94476 -0.50427 0.94447 0.57878 27 4ZZ -0.75496 -0.93734 -0.62837 0.90275 0.48495 28 4XY 0.04055 -0.02480 0.09776 0.06721 0.09495 29 4XZ 0.00002 0.00000 0.00000 -0.00003 0.00008 30 4YZ 0.00002 -0.00005 0.00009 0.00004 0.00004 31 3 C 1S -0.18679 0.00000 -0.26888 0.00000 -0.30981 32 2S 1.05023 -0.00001 1.52964 0.00000 1.65928 33 2PX -0.06555 0.00000 0.01481 0.00000 0.08509 34 2PY 0.00000 -0.10958 0.00000 0.10874 0.00000 35 2PZ -0.00006 0.00000 -0.00006 0.00000 0.00010 36 3S 0.76209 0.00000 0.74445 0.00000 2.21150 37 3PX 0.10970 0.00000 0.34406 0.00000 -0.22811 38 3PY 0.00000 0.06364 0.00000 -0.06271 0.00000 39 3PZ 0.00008 0.00000 0.00038 0.00000 -0.00019 40 4XX -0.67424 0.00000 -1.02239 0.00000 -1.17009 41 4YY -0.56947 0.00000 -0.93861 0.00000 -1.32172 42 4ZZ -0.72557 0.00000 -1.06988 0.00000 -1.13968 43 4XY 0.00000 0.15642 0.00000 -0.17668 0.00000 44 4XZ 0.00006 0.00000 -0.00001 0.00000 -0.00004 45 4YZ 0.00000 0.00017 0.00000 -0.00026 0.00000 46 4 C 1S -0.19665 0.23896 -0.16978 -0.24448 0.12545 47 2S 1.35910 -1.53235 0.82841 1.39821 -0.78893 48 2PX -0.06248 0.07479 0.18550 0.21749 0.06312 49 2PY -0.02863 -0.05430 -0.00388 0.04971 -0.08212 50 2PZ 0.00000 0.00000 -0.00002 -0.00002 0.00007 51 3S 0.34929 -0.63621 1.22898 1.54845 -0.84784 52 3PX 0.03283 -0.01394 -0.38235 -0.32142 -0.12022 53 3PY 0.08098 0.07245 -0.27582 -0.15661 0.22613 54 3PZ -0.00002 0.00002 0.00021 0.00001 -0.00015 55 4XX -0.74932 0.88105 -0.74895 -1.20182 0.49901 56 4YY -0.75015 0.94476 -0.50426 -0.94446 0.57878 57 4ZZ -0.75496 0.93734 -0.62836 -0.90275 0.48495 58 4XY -0.04055 -0.02480 -0.09776 0.06721 -0.09495 59 4XZ 0.00002 0.00000 0.00000 0.00003 0.00008 60 4YZ -0.00002 -0.00005 -0.00009 0.00004 -0.00004 61 5 C 1S -0.19665 0.23896 0.16978 0.24448 0.12545 62 2S 1.35910 -1.53234 -0.82842 -1.39821 -0.78893 63 2PX 0.06248 -0.07479 0.18550 0.21749 -0.06312 64 2PY -0.02863 -0.05430 0.00388 -0.04971 -0.08212 65 2PZ 0.00000 0.00000 0.00001 0.00002 0.00007 66 3S 0.34929 -0.63620 -1.22898 -1.54845 -0.84784 67 3PX -0.03283 0.01394 -0.38235 -0.32142 0.12022 68 3PY 0.08098 0.07245 0.27582 0.15661 0.22613 69 3PZ -0.00002 0.00002 -0.00021 -0.00001 -0.00014 70 4XX -0.74932 0.88105 0.74896 1.20182 0.49901 71 4YY -0.75015 0.94476 0.50427 0.94447 0.57878 72 4ZZ -0.75496 0.93734 0.62837 0.90275 0.48495 73 4XY 0.04055 0.02480 -0.09776 0.06721 0.09495 74 4XZ -0.00002 0.00000 0.00000 0.00003 -0.00008 75 4YZ -0.00002 -0.00005 0.00009 -0.00004 -0.00004 76 6 C 1S -0.18679 0.00000 0.26888 0.00000 -0.30981 77 2S 1.05023 0.00001 -1.52964 0.00000 1.65928 78 2PX 0.06555 0.00000 0.01481 0.00000 -0.08509 79 2PY 0.00000 -0.10958 0.00000 -0.10874 0.00000 80 2PZ -0.00006 0.00000 0.00005 0.00000 0.00010 81 3S 0.76210 0.00000 -0.74445 0.00000 2.21150 82 3PX -0.10970 0.00000 0.34406 0.00000 0.22811 83 3PY 0.00000 0.06364 0.00000 0.06271 0.00000 84 3PZ 0.00007 0.00000 -0.00037 0.00000 -0.00020 85 4XX -0.67424 0.00000 1.02239 0.00000 -1.17009 86 4YY -0.56947 0.00000 0.93861 0.00000 -1.32172 87 4ZZ -0.72557 0.00000 1.06988 0.00000 -1.13968 88 4XY 0.00000 -0.15642 0.00000 -0.17668 0.00000 89 4XZ -0.00005 0.00000 -0.00001 0.00000 0.00004 90 4YZ 0.00000 0.00016 0.00000 0.00025 0.00000 91 7 H 1S 0.09116 0.09461 -0.07910 0.07746 -0.02246 92 2S -0.19217 -0.15777 0.03274 -0.15461 0.07546 93 8 H 1S 0.09116 0.09461 0.07910 -0.07746 -0.02246 94 2S -0.19217 -0.15777 -0.03274 0.15461 0.07546 95 9 H 1S 0.06299 0.00000 0.09932 0.00000 0.02033 96 2S -0.24986 0.00000 -0.36149 0.00000 -0.29034 97 10 H 1S 0.06293 0.00000 0.09923 0.00000 0.02039 98 2S -0.24977 0.00000 -0.36111 0.00000 -0.29049 99 11 H 1S 0.09116 -0.09461 0.07910 0.07746 -0.02246 100 2S -0.19217 0.15777 -0.03274 -0.15461 0.07546 101 12 H 1S 0.09116 -0.09461 -0.07910 -0.07746 -0.02246 102 2S -0.19217 0.15777 0.03274 0.15461 0.07546 103 13 H 1S 0.06299 0.00000 -0.09932 0.00000 0.02033 104 2S -0.24986 0.00000 0.36149 0.00000 -0.29034 105 14 H 1S 0.06293 0.00000 -0.09923 0.00000 0.02039 106 2S -0.24977 0.00000 0.36112 0.00000 -0.29050 106 (A)--V EIGENVALUES -- 4.65941 1 1 C 1S 0.19749 2 2S -0.96066 3 2PX 0.14770 4 2PY 0.07817 5 2PZ 0.00004 6 3S -2.61410 7 3PX -0.27429 8 3PY -0.97502 9 3PZ -0.00053 10 4XX 0.99148 11 4YY 0.78745 12 4ZZ 0.67523 13 4XY -0.14791 14 4XZ -0.00017 15 4YZ 0.00008 16 2 C 1S -0.19749 17 2S 0.96065 18 2PX 0.14770 19 2PY -0.07817 20 2PZ -0.00004 21 3S 2.61410 22 3PX -0.27430 23 3PY 0.97503 24 3PZ 0.00053 25 4XX -0.99148 26 4YY -0.78745 27 4ZZ -0.67523 28 4XY -0.14791 29 4XZ -0.00017 30 4YZ -0.00007 31 3 C 1S 0.25087 32 2S -1.13187 33 2PX -0.07857 34 2PY 0.00000 35 2PZ -0.00010 36 3S -3.25609 37 3PX 0.77839 38 3PY 0.00000 39 3PZ 0.00053 40 4XX 0.88821 41 4YY 1.15709 42 4ZZ 0.83313 43 4XY 0.00000 44 4XZ -0.00001 45 4YZ 0.00000 46 4 C 1S -0.19749 47 2S 0.96065 48 2PX 0.14770 49 2PY 0.07817 50 2PZ -0.00004 51 3S 2.61410 52 3PX -0.27429 53 3PY -0.97503 54 3PZ 0.00053 55 4XX -0.99148 56 4YY -0.78745 57 4ZZ -0.67523 58 4XY 0.14791 59 4XZ -0.00017 60 4YZ 0.00007 61 5 C 1S 0.19749 62 2S -0.96066 63 2PX 0.14770 64 2PY -0.07817 65 2PZ 0.00004 66 3S -2.61410 67 3PX -0.27429 68 3PY 0.97503 69 3PZ -0.00053 70 4XX 0.99148 71 4YY 0.78745 72 4ZZ 0.67523 73 4XY 0.14791 74 4XZ -0.00017 75 4YZ -0.00008 76 6 C 1S -0.25087 77 2S 1.13187 78 2PX -0.07857 79 2PY 0.00000 80 2PZ 0.00010 81 3S 3.25610 82 3PX 0.77840 83 3PY 0.00000 84 3PZ -0.00052 85 4XX -0.88821 86 4YY -1.15709 87 4ZZ -0.83313 88 4XY 0.00000 89 4XZ -0.00001 90 4YZ 0.00000 91 7 H 1S -0.06143 92 2S -0.02313 93 8 H 1S 0.06143 94 2S 0.02313 95 9 H 1S 0.05986 96 2S 0.17942 97 10 H 1S 0.05972 98 2S 0.17964 99 11 H 1S 0.06143 100 2S 0.02313 101 12 H 1S -0.06143 102 2S -0.02313 103 13 H 1S -0.05986 104 2S -0.17942 105 14 H 1S -0.05972 106 2S -0.17964 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.05301 2 2S -0.06362 0.32711 3 2PX -0.00428 0.00602 0.42304 4 2PY 0.00254 0.00247 0.00767 0.40292 5 2PZ 0.00000 0.00000 0.00001 0.00004 0.33615 6 3S -0.16015 0.24968 -0.00894 -0.01160 -0.00002 7 3PX 0.00894 -0.02594 0.13222 -0.00260 0.00001 8 3PY 0.00274 -0.01596 0.00333 0.11499 -0.00007 9 3PZ 0.00000 -0.00001 0.00000 -0.00006 0.23602 10 4XX -0.01764 -0.00181 0.01063 -0.00019 0.00000 11 4YY -0.01931 0.00049 -0.01781 -0.00577 0.00000 12 4ZZ -0.01121 -0.01603 -0.00003 0.00110 0.00000 13 4XY -0.00213 0.00392 -0.00147 -0.01868 -0.00002 14 4XZ 0.00000 0.00000 0.00000 -0.00002 0.01338 15 4YZ -0.00001 0.00001 -0.00001 0.00000 0.00004 16 2 C 1S 0.02055 -0.04076 -0.08684 -0.00368 0.00000 17 2S -0.04076 0.06997 0.17328 0.00404 0.00000 18 2PX 0.08684 -0.17328 -0.30895 -0.00418 0.00000 19 2PY -0.00368 0.00404 0.00418 0.03062 -0.00018 20 2PZ 0.00000 0.00000 0.00001 -0.00018 0.32187 21 3S -0.00806 0.04128 0.13293 0.03998 -0.00002 22 3PX 0.01562 -0.04384 -0.08444 0.00781 0.00000 23 3PY -0.00042 0.00958 -0.00945 0.03648 -0.00013 24 3PZ 0.00000 0.00000 0.00000 -0.00012 0.22749 25 4XX -0.00579 0.01049 0.00393 -0.00005 0.00000 26 4YY 0.00353 -0.00820 -0.01206 -0.00038 0.00000 27 4ZZ 0.00218 -0.00478 -0.00696 -0.00074 0.00000 28 4XY -0.00034 0.00028 -0.00106 -0.01404 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01512 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00135 31 3 C 1S -0.00297 0.00687 0.01151 0.00610 0.00000 32 2S 0.00789 -0.01638 -0.03179 -0.01066 -0.00001 33 2PX -0.01221 0.03399 0.04340 0.01152 0.00001 34 2PY -0.00958 0.02290 0.03192 0.01817 0.00004 35 2PZ 0.00000 0.00001 0.00002 0.00002 -0.03852 36 3S 0.00147 -0.01685 -0.02937 -0.06755 -0.00001 37 3PX -0.00465 0.01911 0.01738 0.02459 -0.00004 38 3PY -0.00832 0.01804 0.03668 0.03330 0.00002 39 3PZ 0.00000 0.00001 0.00002 0.00003 -0.01279 40 4XX -0.00138 0.00284 0.00734 0.00107 0.00001 41 4YY 0.00117 -0.00255 -0.00390 -0.00021 0.00001 42 4ZZ -0.00031 0.00113 0.00092 -0.00003 -0.00002 43 4XY -0.00101 0.00193 0.00515 0.00115 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01169 45 4YZ 0.00000 0.00000 0.00000 0.00001 -0.00944 46 4 C 1S -0.00340 0.00673 0.00298 0.00757 -0.00001 47 2S 0.00673 -0.01572 -0.00621 -0.01878 0.00004 48 2PX -0.00298 0.00621 -0.02099 0.02294 0.00003 49 2PY -0.00757 0.01878 0.02294 0.01338 -0.00008 50 2PZ -0.00001 0.00004 -0.00003 0.00008 -0.02231 51 3S 0.01540 -0.02283 -0.02694 -0.02591 0.00002 52 3PX 0.00063 -0.00303 -0.02114 0.00721 0.00005 53 3PY -0.00466 0.00402 0.01084 -0.01022 -0.00002 54 3PZ -0.00001 0.00003 -0.00003 0.00007 -0.01320 55 4XX -0.00028 0.00071 0.00114 0.00001 0.00001 56 4YY 0.00005 -0.00037 -0.00208 0.00090 0.00000 57 4ZZ -0.00031 0.00031 0.00029 -0.00026 0.00000 58 4XY 0.00010 -0.00043 0.00108 -0.00118 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00205 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00056 61 5 C 1S -0.00238 0.00584 -0.00080 0.01226 0.00000 62 2S 0.00584 -0.01268 0.00291 -0.02956 0.00001 63 2PX -0.00080 0.00291 0.00914 0.00711 0.00000 64 2PY -0.01226 0.02956 -0.00711 0.04568 0.00002 65 2PZ 0.00000 0.00001 0.00000 -0.00002 -0.00803 66 3S 0.00334 -0.01802 -0.02451 -0.05841 0.00002 67 3PX -0.00282 0.00508 0.01706 0.02600 -0.00001 68 3PY -0.00401 0.01546 0.00167 0.03592 0.00001 69 3PZ -0.00001 0.00002 -0.00002 -0.00001 -0.00466 70 4XX 0.00129 -0.00263 0.00241 -0.00565 0.00000 71 4YY -0.00179 0.00395 -0.00478 0.00966 0.00000 72 4ZZ 0.00008 0.00001 0.00026 -0.00039 0.00000 73 4XY 0.00063 -0.00162 0.00175 -0.00299 -0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00001 0.00030 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00194 76 6 C 1S 0.01237 -0.02405 0.03300 -0.05607 -0.00003 77 2S -0.02289 0.03896 -0.07119 0.11148 0.00006 78 2PX -0.04106 0.08728 -0.09299 0.15503 0.00009 79 2PY 0.05869 -0.12309 0.14667 -0.21613 -0.00015 80 2PZ 0.00004 -0.00008 0.00008 -0.00016 0.03719 81 3S -0.00218 0.02533 -0.04815 0.15125 0.00008 82 3PX -0.01134 0.03733 -0.03665 0.07942 0.00007 83 3PY 0.01412 -0.03549 0.08072 -0.09370 -0.00009 84 3PZ 0.00001 -0.00003 0.00003 -0.00008 0.01892 85 4XX -0.00036 0.00004 0.00900 0.00123 0.00000 86 4YY -0.00460 0.00760 -0.00961 -0.00217 0.00001 87 4ZZ 0.00257 -0.00587 0.00420 -0.00568 -0.00001 88 4XY 0.00513 -0.00981 0.00090 -0.01083 -0.00001 89 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00766 90 4YZ 0.00000 0.00001 -0.00001 0.00001 -0.00944 91 7 H 1S -0.05979 0.11369 -0.13362 -0.22955 -0.00014 92 2S -0.01283 0.02650 -0.11504 -0.21734 -0.00012 93 8 H 1S 0.01366 -0.02854 -0.03843 0.01715 0.00001 94 2S 0.01685 -0.03002 -0.07705 0.04747 0.00003 95 9 H 1S -0.00384 0.01112 0.01612 0.00080 -0.04679 96 2S -0.00545 0.01350 0.02870 0.00525 -0.07535 97 10 H 1S -0.00386 0.01117 0.01616 0.00077 0.04673 98 2S -0.00547 0.01356 0.02878 0.00522 0.07530 99 11 H 1S -0.00109 0.00298 0.00132 0.00341 -0.00002 100 2S -0.00214 0.00619 0.00447 0.00769 -0.00005 101 12 H 1S -0.00736 0.01664 -0.01662 0.03082 0.00003 102 2S -0.01013 0.02181 -0.02020 0.05507 0.00004 103 13 H 1S 0.00790 -0.02064 0.02459 -0.01790 -0.00838 104 2S 0.01150 -0.02329 0.04337 -0.03511 -0.04179 105 14 H 1S 0.00790 -0.02063 0.02462 -0.01790 0.00836 106 2S 0.01149 -0.02327 0.04343 -0.03512 0.04173 6 7 8 9 10 6 3S 0.20724 7 3PX -0.02786 0.04622 8 3PY -0.01147 -0.00111 0.03971 9 3PZ -0.00001 0.00001 -0.00007 0.16763 10 4XX -0.00074 0.00330 0.00096 0.00000 0.00082 11 4YY 0.00154 -0.00522 -0.00242 0.00000 -0.00050 12 4ZZ -0.01132 0.00125 0.00100 0.00000 0.00019 13 4XY 0.00531 -0.00111 -0.00469 -0.00001 -0.00020 14 4XZ 0.00000 0.00000 -0.00001 0.00992 0.00000 15 4YZ 0.00001 0.00000 0.00000 -0.00045 0.00000 16 2 C 1S -0.00806 -0.01562 -0.00042 0.00000 -0.00579 17 2S 0.04128 0.04384 0.00958 0.00000 0.01049 18 2PX -0.13293 -0.08444 0.00945 0.00000 -0.00393 19 2PY 0.03998 -0.00781 0.03648 -0.00012 -0.00005 20 2PZ -0.00002 0.00000 -0.00013 0.22749 0.00000 21 3S 0.02051 0.03289 0.01686 -0.00002 0.00796 22 3PX -0.03289 -0.02436 0.00598 0.00000 -0.00054 23 3PY 0.01686 -0.00598 0.01401 -0.00010 -0.00145 24 3PZ -0.00002 0.00000 -0.00010 0.16253 0.00000 25 4XX 0.00796 0.00054 -0.00145 0.00000 -0.00011 26 4YY -0.00701 -0.00339 0.00059 0.00000 -0.00005 27 4ZZ -0.00294 -0.00163 -0.00039 0.00000 -0.00042 28 4XY 0.00256 -0.00043 -0.00325 0.00000 -0.00012 29 4XZ 0.00000 0.00000 0.00000 -0.01096 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00127 0.00000 31 3 C 1S -0.00091 0.00573 -0.00421 0.00000 -0.00029 32 2S -0.00786 -0.01430 0.00173 0.00000 0.00049 33 2PX 0.00862 0.02224 -0.03718 -0.00001 -0.00334 34 2PY 0.00533 0.00786 -0.00374 0.00003 -0.00176 35 2PZ -0.00009 -0.00002 -0.00003 -0.04231 0.00000 36 3S 0.00388 -0.01571 -0.00283 0.00001 0.00196 37 3PX 0.00319 0.00966 -0.01519 -0.00004 -0.00220 38 3PY 0.00998 0.00761 0.00702 0.00001 0.00017 39 3PZ -0.00004 0.00000 -0.00001 -0.01586 0.00000 40 4XX 0.00155 0.00246 -0.00005 0.00001 0.00009 41 4YY -0.00176 -0.00148 0.00119 0.00001 0.00020 42 4ZZ 0.00041 0.00067 -0.00171 -0.00002 -0.00020 43 4XY 0.00242 0.00110 0.00084 0.00000 0.00026 44 4XZ -0.00001 0.00000 0.00001 -0.00935 0.00000 45 4YZ 0.00000 0.00000 0.00001 -0.00660 0.00000 46 4 C 1S 0.01540 -0.00063 0.00466 -0.00001 -0.00028 47 2S -0.02283 0.00303 -0.00402 0.00003 0.00071 48 2PX 0.02694 -0.02114 0.01084 0.00003 -0.00114 49 2PY 0.02591 0.00721 -0.01022 -0.00008 -0.00001 50 2PZ 0.00002 -0.00005 0.00003 -0.01320 0.00001 51 3S -0.03073 -0.00158 -0.01068 0.00002 -0.00046 52 3PX 0.00158 -0.00990 0.00246 0.00004 -0.00071 53 3PY 0.01068 0.00246 -0.00187 -0.00002 0.00119 54 3PZ 0.00002 -0.00004 0.00002 -0.00577 0.00000 55 4XX -0.00046 0.00071 -0.00119 0.00000 -0.00014 56 4YY 0.00138 -0.00143 0.00117 0.00000 0.00004 57 4ZZ 0.00064 -0.00004 -0.00008 0.00000 0.00001 58 4XY -0.00091 0.00114 -0.00135 0.00000 -0.00018 59 4XZ 0.00000 0.00000 0.00000 -0.00182 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00006 0.00000 61 5 C 1S 0.00334 -0.00282 0.00401 -0.00001 0.00129 62 2S -0.01802 0.00508 -0.01546 0.00002 -0.00263 63 2PX -0.02451 0.01706 -0.00167 -0.00002 0.00241 64 2PY 0.05841 -0.02600 0.03592 0.00001 0.00565 65 2PZ 0.00002 -0.00001 -0.00001 -0.00466 0.00000 66 3S -0.01624 -0.00520 -0.01940 0.00003 -0.00245 67 3PX -0.00520 0.00964 0.00628 -0.00002 0.00146 68 3PY 0.01940 -0.00628 0.01197 0.00000 0.00108 69 3PZ 0.00003 -0.00002 0.00000 -0.00067 0.00000 70 4XX -0.00245 0.00146 -0.00108 0.00000 0.00028 71 4YY 0.00426 -0.00272 0.00284 0.00000 -0.00019 72 4ZZ 0.00031 0.00004 -0.00002 0.00000 0.00009 73 4XY -0.00273 0.00210 -0.00228 0.00000 -0.00010 74 4XZ 0.00000 0.00000 0.00000 0.00078 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00089 0.00000 76 6 C 1S 0.00593 0.00320 -0.00382 0.00000 -0.00031 77 2S 0.01126 -0.01176 0.02470 0.00001 -0.00057 78 2PX 0.05827 -0.03999 0.01922 0.00001 -0.01090 79 2PY -0.10008 0.06410 -0.06649 -0.00005 -0.00033 80 2PZ 0.00001 0.00007 -0.00001 0.00294 0.00000 81 3S -0.01111 -0.00081 0.02383 0.00000 -0.00166 82 3PX 0.02176 -0.01556 0.00716 0.00003 -0.00547 83 3PY -0.02584 0.03078 -0.02872 -0.00004 0.00011 84 3PZ 0.00001 0.00003 -0.00001 0.00309 0.00000 85 4XX -0.00099 0.00324 0.00035 0.00000 0.00029 86 4YY 0.00717 -0.00451 -0.00145 0.00001 -0.00058 87 4ZZ -0.00444 0.00208 -0.00058 -0.00001 0.00051 88 4XY -0.00833 0.00175 -0.00331 0.00000 -0.00014 89 4XZ -0.00001 0.00000 0.00000 0.00694 0.00000 90 4YZ 0.00001 0.00000 0.00000 -0.00660 0.00000 91 7 H 1S 0.10280 -0.04937 -0.07053 -0.00005 -0.00398 92 2S 0.03445 -0.03611 -0.06036 -0.00004 -0.00326 93 8 H 1S -0.04851 -0.00821 -0.00335 0.00000 0.00255 94 2S -0.04635 -0.01976 0.00303 0.00001 -0.00054 95 9 H 1S 0.00293 0.00702 -0.01367 -0.04165 -0.00094 96 2S 0.00383 0.01187 -0.01100 -0.06182 -0.00068 97 10 H 1S 0.00305 0.00707 -0.01369 0.04158 -0.00094 98 2S 0.00394 0.01191 -0.01104 0.06177 -0.00067 99 11 H 1S 0.01053 -0.00099 -0.00512 -0.00002 -0.00055 100 2S 0.01358 -0.00004 -0.00498 -0.00004 -0.00134 101 12 H 1S 0.03729 -0.02277 0.02119 0.00002 0.00112 102 2S 0.04009 -0.02438 0.03103 0.00002 0.00182 103 13 H 1S -0.02063 0.01618 0.00166 -0.01869 0.00432 104 2S -0.01877 0.01870 -0.00303 -0.04175 0.00381 105 14 H 1S -0.02070 0.01616 0.00164 0.01866 0.00434 106 2S -0.01883 0.01868 -0.00307 0.04172 0.00383 11 12 13 14 15 11 4YY 0.00134 12 4ZZ 0.00004 0.00092 13 4XY 0.00040 -0.00025 0.00167 14 4XZ 0.00000 0.00000 0.00000 0.00082 15 4YZ 0.00000 0.00000 0.00000 -0.00019 0.00016 16 2 C 1S 0.00353 0.00218 0.00034 0.00000 0.00000 17 2S -0.00820 -0.00478 -0.00028 0.00000 0.00000 18 2PX 0.01206 0.00696 -0.00106 0.00000 0.00000 19 2PY -0.00038 -0.00074 0.01404 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.01512 -0.00135 21 3S -0.00701 -0.00294 -0.00256 0.00000 0.00000 22 3PX 0.00339 0.00163 -0.00043 0.00000 0.00000 23 3PY 0.00059 -0.00039 0.00325 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.01096 -0.00127 25 4XX -0.00005 -0.00042 0.00012 0.00000 0.00000 26 4YY 0.00045 0.00031 -0.00026 0.00000 0.00000 27 4ZZ 0.00031 0.00031 0.00004 0.00000 0.00000 28 4XY 0.00026 -0.00004 0.00139 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00061 0.00002 30 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00003 31 3 C 1S -0.00022 -0.00017 -0.00202 0.00000 0.00000 32 2S 0.00099 0.00041 0.00394 0.00000 0.00000 33 2PX -0.00093 0.00072 -0.00667 0.00000 0.00000 34 2PY -0.00166 -0.00035 -0.00897 -0.00001 0.00000 35 2PZ 0.00000 0.00000 -0.00001 0.00046 0.00058 36 3S 0.00004 0.00029 0.00752 0.00000 0.00000 37 3PX 0.00004 0.00019 -0.00397 0.00000 0.00000 38 3PY -0.00237 -0.00039 -0.00521 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00025 0.00036 40 4XX -0.00031 -0.00011 0.00000 0.00000 0.00000 41 4YY 0.00013 0.00001 -0.00006 0.00000 0.00000 42 4ZZ 0.00000 0.00006 -0.00023 0.00000 0.00000 43 4XY -0.00021 -0.00011 0.00036 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00050 0.00007 45 4YZ 0.00000 0.00000 0.00000 -0.00036 0.00005 46 4 C 1S 0.00005 -0.00031 0.00010 0.00000 0.00000 47 2S -0.00037 0.00031 -0.00043 0.00000 0.00000 48 2PX 0.00208 -0.00029 -0.00108 0.00000 0.00000 49 2PY -0.00090 0.00026 0.00118 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00205 0.00056 51 3S 0.00138 0.00064 -0.00091 0.00000 0.00000 52 3PX 0.00143 0.00004 -0.00114 0.00000 0.00000 53 3PY -0.00117 0.00008 0.00135 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00182 0.00006 55 4XX 0.00004 0.00001 -0.00018 0.00000 0.00000 56 4YY 0.00011 -0.00002 0.00033 0.00000 0.00000 57 4ZZ -0.00002 0.00001 -0.00002 0.00000 0.00000 58 4XY 0.00033 -0.00002 0.00026 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00011 -0.00005 60 4YZ 0.00000 0.00000 0.00000 -0.00005 -0.00002 61 5 C 1S -0.00179 0.00008 -0.00063 0.00000 0.00000 62 2S 0.00395 0.00001 0.00162 0.00000 0.00000 63 2PX -0.00478 0.00026 -0.00175 0.00000 0.00000 64 2PY -0.00966 0.00039 -0.00299 -0.00001 0.00000 65 2PZ 0.00000 0.00000 0.00001 0.00030 0.00194 66 3S 0.00426 0.00031 0.00273 0.00000 0.00000 67 3PX -0.00272 0.00004 -0.00210 0.00000 0.00000 68 3PY -0.00284 0.00002 -0.00228 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00078 0.00089 70 4XX -0.00019 0.00009 0.00010 0.00000 0.00000 71 4YY 0.00021 -0.00016 -0.00037 0.00000 0.00000 72 4ZZ -0.00016 0.00003 -0.00002 0.00000 0.00000 73 4XY 0.00037 0.00002 0.00008 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00032 -0.00012 75 4YZ 0.00000 0.00000 0.00000 0.00012 -0.00015 76 6 C 1S -0.00369 0.00124 0.00517 0.00000 0.00000 77 2S 0.00620 -0.00300 -0.00954 -0.00001 0.00001 78 2PX 0.00899 -0.00385 -0.00088 0.00000 0.00001 79 2PY 0.00335 0.00419 0.01070 0.00001 -0.00001 80 2PZ -0.00001 0.00001 0.00001 -0.00879 0.00791 81 3S 0.00530 -0.00184 -0.01292 -0.00001 0.00000 82 3PX 0.00386 -0.00145 -0.00128 0.00000 0.00000 83 3PY 0.00095 0.00105 0.00577 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00001 -0.00363 0.00343 85 4XX -0.00045 0.00001 -0.00010 0.00000 0.00000 86 4YY 0.00065 -0.00033 0.00053 0.00000 0.00000 87 4ZZ -0.00042 0.00027 -0.00009 0.00000 0.00000 88 4XY 0.00038 0.00037 0.00043 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00100 -0.00046 90 4YZ 0.00000 0.00000 0.00000 -0.00036 0.00005 91 7 H 1S 0.00996 -0.00624 0.01406 0.00001 0.00001 92 2S 0.00899 -0.00239 0.01357 0.00001 0.00001 93 8 H 1S 0.00065 0.00078 -0.00992 -0.00001 0.00000 94 2S 0.00229 0.00132 -0.01048 -0.00001 0.00000 95 9 H 1S -0.00049 0.00027 -0.00109 -0.00128 0.00043 96 2S -0.00102 0.00010 -0.00177 -0.00302 0.00052 97 10 H 1S -0.00049 0.00027 -0.00109 0.00128 -0.00043 98 2S -0.00102 0.00010 -0.00177 0.00302 -0.00052 99 11 H 1S 0.00101 0.00009 0.00131 0.00000 0.00000 100 2S 0.00190 -0.00015 0.00244 0.00000 0.00000 101 12 H 1S -0.00229 -0.00015 -0.00132 0.00000 0.00000 102 2S -0.00335 -0.00038 -0.00254 -0.00001 0.00000 103 13 H 1S -0.00197 0.00051 -0.00315 -0.00598 0.00414 104 2S -0.00330 0.00096 -0.00069 -0.00712 0.00377 105 14 H 1S -0.00198 0.00050 -0.00316 0.00597 -0.00414 106 2S -0.00330 0.00095 -0.00070 0.00712 -0.00377 16 17 18 19 20 16 2 C 1S 2.05301 17 2S -0.06362 0.32711 18 2PX 0.00428 -0.00602 0.42304 19 2PY 0.00254 0.00247 -0.00767 0.40292 20 2PZ 0.00000 0.00000 -0.00001 0.00004 0.33615 21 3S -0.16015 0.24968 0.00894 -0.01160 -0.00002 22 3PX -0.00894 0.02594 0.13222 0.00260 -0.00001 23 3PY 0.00274 -0.01596 -0.00333 0.11499 -0.00007 24 3PZ 0.00000 -0.00001 0.00000 -0.00006 0.23602 25 4XX -0.01764 -0.00181 -0.01063 -0.00019 0.00000 26 4YY -0.01931 0.00049 0.01781 -0.00577 0.00000 27 4ZZ -0.01121 -0.01603 0.00003 0.00110 0.00000 28 4XY 0.00213 -0.00392 -0.00147 0.01868 0.00002 29 4XZ 0.00000 0.00000 0.00000 0.00002 -0.01338 30 4YZ -0.00001 0.00001 0.00001 0.00000 0.00004 31 3 C 1S 0.01237 -0.02405 -0.03300 -0.05607 -0.00003 32 2S -0.02289 0.03896 0.07119 0.11148 0.00006 33 2PX 0.04106 -0.08728 -0.09299 -0.15503 -0.00009 34 2PY 0.05869 -0.12309 -0.14667 -0.21613 -0.00015 35 2PZ 0.00004 -0.00008 -0.00008 -0.00016 0.03719 36 3S -0.00218 0.02533 0.04815 0.15125 0.00008 37 3PX 0.01134 -0.03733 -0.03665 -0.07942 -0.00008 38 3PY 0.01412 -0.03549 -0.08072 -0.09370 -0.00009 39 3PZ 0.00001 -0.00003 -0.00004 -0.00008 0.01892 40 4XX -0.00036 0.00004 -0.00900 0.00123 0.00000 41 4YY -0.00460 0.00760 0.00961 -0.00217 0.00001 42 4ZZ 0.00257 -0.00587 -0.00420 -0.00568 -0.00001 43 4XY -0.00513 0.00981 0.00090 0.01083 0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00766 45 4YZ 0.00000 0.00001 0.00001 0.00001 -0.00944 46 4 C 1S -0.00238 0.00584 0.00080 0.01226 0.00000 47 2S 0.00584 -0.01268 -0.00291 -0.02956 0.00001 48 2PX 0.00080 -0.00291 0.00914 -0.00711 0.00000 49 2PY -0.01226 0.02956 0.00711 0.04568 0.00002 50 2PZ 0.00000 0.00001 0.00000 -0.00002 -0.00803 51 3S 0.00334 -0.01802 0.02451 -0.05841 0.00002 52 3PX 0.00282 -0.00508 0.01706 -0.02601 0.00001 53 3PY -0.00401 0.01546 -0.00167 0.03592 0.00001 54 3PZ -0.00001 0.00002 0.00002 -0.00001 -0.00466 55 4XX 0.00129 -0.00263 -0.00241 -0.00565 0.00000 56 4YY -0.00179 0.00395 0.00478 0.00966 0.00000 57 4ZZ 0.00008 0.00001 -0.00026 -0.00039 0.00000 58 4XY -0.00063 0.00162 0.00175 0.00299 0.00001 59 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00030 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00194 61 5 C 1S -0.00340 0.00673 -0.00298 0.00757 -0.00001 62 2S 0.00673 -0.01572 0.00621 -0.01878 0.00004 63 2PX 0.00298 -0.00621 -0.02099 -0.02294 -0.00003 64 2PY -0.00757 0.01878 -0.02294 0.01338 -0.00008 65 2PZ -0.00001 0.00004 0.00003 0.00008 -0.02231 66 3S 0.01540 -0.02283 0.02694 -0.02591 0.00002 67 3PX -0.00063 0.00303 -0.02114 -0.00721 -0.00005 68 3PY -0.00466 0.00402 -0.01084 -0.01022 -0.00003 69 3PZ -0.00001 0.00003 0.00003 0.00008 -0.01320 70 4XX -0.00028 0.00071 -0.00114 0.00001 0.00001 71 4YY 0.00005 -0.00037 0.00208 0.00090 0.00000 72 4ZZ -0.00031 0.00031 -0.00029 -0.00026 0.00000 73 4XY -0.00010 0.00043 0.00108 0.00118 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00205 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00056 76 6 C 1S -0.00297 0.00687 -0.01151 0.00610 0.00000 77 2S 0.00789 -0.01638 0.03179 -0.01066 -0.00001 78 2PX 0.01221 -0.03399 0.04340 -0.01152 -0.00001 79 2PY -0.00958 0.02290 -0.03192 0.01817 0.00004 80 2PZ 0.00000 0.00001 -0.00002 0.00002 -0.03852 81 3S 0.00147 -0.01685 0.02937 -0.06755 -0.00001 82 3PX 0.00465 -0.01911 0.01738 -0.02459 0.00004 83 3PY -0.00832 0.01804 -0.03668 0.03330 0.00002 84 3PZ 0.00000 0.00001 -0.00002 0.00003 -0.01279 85 4XX -0.00138 0.00284 -0.00734 0.00107 0.00001 86 4YY 0.00117 -0.00255 0.00390 -0.00021 0.00001 87 4ZZ -0.00031 0.00113 -0.00092 -0.00003 -0.00002 88 4XY 0.00101 -0.00193 0.00515 -0.00115 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.01169 90 4YZ 0.00000 0.00000 0.00000 0.00001 -0.00944 91 7 H 1S 0.01366 -0.02854 0.03843 0.01715 0.00001 92 2S 0.01685 -0.03002 0.07705 0.04747 0.00003 93 8 H 1S -0.05979 0.11369 0.13362 -0.22955 -0.00014 94 2S -0.01283 0.02650 0.11504 -0.21734 -0.00012 95 9 H 1S 0.00790 -0.02064 -0.02458 -0.01790 -0.00838 96 2S 0.01150 -0.02330 -0.04337 -0.03511 -0.04179 97 10 H 1S 0.00790 -0.02063 -0.02462 -0.01790 0.00836 98 2S 0.01149 -0.02327 -0.04344 -0.03512 0.04173 99 11 H 1S -0.00736 0.01664 0.01661 0.03082 0.00003 100 2S -0.01013 0.02181 0.02020 0.05507 0.00003 101 12 H 1S -0.00109 0.00298 -0.00132 0.00341 -0.00002 102 2S -0.00214 0.00619 -0.00447 0.00769 -0.00005 103 13 H 1S -0.00384 0.01112 -0.01612 0.00080 -0.04679 104 2S -0.00545 0.01350 -0.02871 0.00525 -0.07535 105 14 H 1S -0.00386 0.01117 -0.01616 0.00077 0.04673 106 2S -0.00547 0.01356 -0.02877 0.00522 0.07530 21 22 23 24 25 21 3S 0.20724 22 3PX 0.02786 0.04622 23 3PY -0.01147 0.00111 0.03971 24 3PZ -0.00001 -0.00001 -0.00007 0.16763 25 4XX -0.00074 -0.00330 0.00096 0.00000 0.00082 26 4YY 0.00154 0.00522 -0.00242 0.00000 -0.00050 27 4ZZ -0.01132 -0.00125 0.00100 0.00000 0.00019 28 4XY -0.00531 -0.00111 0.00469 0.00001 0.00020 29 4XZ 0.00000 0.00000 0.00001 -0.00992 0.00000 30 4YZ 0.00001 0.00000 0.00000 -0.00045 0.00000 31 3 C 1S 0.00593 -0.00320 -0.00382 0.00000 -0.00031 32 2S 0.01126 0.01176 0.02470 0.00001 -0.00057 33 2PX -0.05827 -0.03999 -0.01921 -0.00001 0.01090 34 2PY -0.10008 -0.06410 -0.06649 -0.00005 -0.00033 35 2PZ 0.00001 -0.00007 -0.00001 0.00294 0.00000 36 3S -0.01111 0.00081 0.02383 0.00000 -0.00166 37 3PX -0.02176 -0.01556 -0.00716 -0.00003 0.00547 38 3PY -0.02584 -0.03078 -0.02872 -0.00004 0.00011 39 3PZ 0.00001 -0.00003 -0.00001 0.00309 0.00000 40 4XX -0.00099 -0.00324 0.00035 0.00000 0.00029 41 4YY 0.00717 0.00451 -0.00145 0.00001 -0.00058 42 4ZZ -0.00444 -0.00208 -0.00058 -0.00001 0.00051 43 4XY 0.00833 0.00175 0.00331 0.00000 0.00014 44 4XZ 0.00001 0.00000 0.00000 -0.00694 0.00000 45 4YZ 0.00001 0.00000 0.00000 -0.00660 0.00000 46 4 C 1S 0.00334 0.00282 0.00401 -0.00001 0.00129 47 2S -0.01802 -0.00508 -0.01546 0.00002 -0.00263 48 2PX 0.02451 0.01706 0.00167 0.00002 -0.00241 49 2PY 0.05841 0.02600 0.03592 0.00001 0.00565 50 2PZ 0.00002 0.00001 -0.00001 -0.00466 0.00000 51 3S -0.01624 0.00520 -0.01940 0.00003 -0.00245 52 3PX 0.00520 0.00964 -0.00628 0.00002 -0.00146 53 3PY 0.01940 0.00628 0.01197 0.00000 0.00108 54 3PZ 0.00003 0.00002 0.00000 -0.00067 0.00000 55 4XX -0.00245 -0.00146 -0.00108 0.00000 0.00028 56 4YY 0.00426 0.00272 0.00284 0.00000 -0.00019 57 4ZZ 0.00031 -0.00004 -0.00002 0.00000 0.00009 58 4XY 0.00273 0.00210 0.00228 0.00000 0.00010 59 4XZ 0.00000 0.00000 0.00000 -0.00078 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00089 0.00000 61 5 C 1S 0.01540 0.00063 0.00466 -0.00001 -0.00028 62 2S -0.02283 -0.00303 -0.00402 0.00003 0.00071 63 2PX -0.02694 -0.02114 -0.01084 -0.00003 0.00114 64 2PY 0.02591 -0.00721 -0.01022 -0.00007 -0.00001 65 2PZ 0.00002 0.00005 0.00002 -0.01320 0.00001 66 3S -0.03073 0.00158 -0.01068 0.00002 -0.00046 67 3PX -0.00158 -0.00990 -0.00246 -0.00004 0.00071 68 3PY 0.01068 -0.00246 -0.00187 -0.00002 0.00119 69 3PZ 0.00002 0.00004 0.00002 -0.00577 0.00000 70 4XX -0.00046 -0.00071 -0.00119 0.00000 -0.00014 71 4YY 0.00138 0.00143 0.00117 0.00000 0.00004 72 4ZZ 0.00064 0.00004 -0.00008 0.00000 0.00001 73 4XY 0.00091 0.00114 0.00135 0.00000 0.00018 74 4XZ 0.00000 0.00000 0.00000 0.00182 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00006 0.00000 76 6 C 1S -0.00091 -0.00573 -0.00421 0.00000 -0.00029 77 2S -0.00786 0.01430 0.00173 0.00000 0.00049 78 2PX -0.00862 0.02224 0.03718 0.00001 0.00334 79 2PY 0.00533 -0.00786 -0.00374 0.00003 -0.00176 80 2PZ -0.00009 0.00002 -0.00003 -0.04231 0.00000 81 3S 0.00388 0.01571 -0.00283 0.00001 0.00196 82 3PX -0.00319 0.00966 0.01519 0.00004 0.00220 83 3PY 0.00998 -0.00761 0.00702 0.00001 0.00017 84 3PZ -0.00004 0.00000 -0.00001 -0.01586 0.00000 85 4XX 0.00155 -0.00246 -0.00005 0.00001 0.00009 86 4YY -0.00176 0.00148 0.00119 0.00001 0.00020 87 4ZZ 0.00041 -0.00067 -0.00171 -0.00002 -0.00020 88 4XY -0.00242 0.00110 -0.00084 0.00000 -0.00026 89 4XZ 0.00001 0.00000 -0.00001 0.00935 0.00000 90 4YZ 0.00000 0.00000 0.00001 -0.00660 0.00000 91 7 H 1S -0.04851 0.00821 -0.00335 0.00000 0.00255 92 2S -0.04635 0.01976 0.00303 0.00001 -0.00054 93 8 H 1S 0.10280 0.04937 -0.07053 -0.00005 -0.00398 94 2S 0.03445 0.03611 -0.06036 -0.00004 -0.00326 95 9 H 1S -0.02063 -0.01618 0.00166 -0.01869 0.00432 96 2S -0.01877 -0.01870 -0.00303 -0.04175 0.00381 97 10 H 1S -0.02070 -0.01615 0.00164 0.01866 0.00434 98 2S -0.01883 -0.01868 -0.00307 0.04172 0.00383 99 11 H 1S 0.03729 0.02277 0.02119 0.00002 0.00112 100 2S 0.04009 0.02438 0.03103 0.00002 0.00182 101 12 H 1S 0.01053 0.00099 -0.00512 -0.00002 -0.00055 102 2S 0.01358 0.00004 -0.00498 -0.00004 -0.00134 103 13 H 1S 0.00293 -0.00703 -0.01367 -0.04165 -0.00094 104 2S 0.00383 -0.01187 -0.01100 -0.06182 -0.00068 105 14 H 1S 0.00305 -0.00707 -0.01369 0.04158 -0.00094 106 2S 0.00394 -0.01191 -0.01104 0.06177 -0.00067 26 27 28 29 30 26 4YY 0.00134 27 4ZZ 0.00004 0.00092 28 4XY -0.00040 0.00025 0.00167 29 4XZ 0.00000 0.00000 0.00000 0.00082 30 4YZ 0.00000 0.00000 0.00000 0.00019 0.00016 31 3 C 1S -0.00369 0.00124 -0.00517 0.00000 0.00000 32 2S 0.00620 -0.00300 0.00954 0.00001 0.00001 33 2PX -0.00899 0.00385 -0.00088 0.00000 -0.00001 34 2PY 0.00335 0.00419 -0.01070 -0.00001 -0.00001 35 2PZ -0.00001 0.00001 -0.00001 0.00879 0.00791 36 3S 0.00530 -0.00184 0.01292 0.00001 0.00000 37 3PX -0.00386 0.00145 -0.00128 0.00000 0.00000 38 3PY 0.00095 0.00105 -0.00577 0.00000 0.00000 39 3PZ 0.00000 0.00000 -0.00001 0.00363 0.00343 40 4XX -0.00045 0.00001 0.00010 0.00000 0.00000 41 4YY 0.00065 -0.00033 -0.00053 0.00000 0.00000 42 4ZZ -0.00042 0.00027 0.00009 0.00000 0.00000 43 4XY -0.00038 -0.00037 0.00043 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00100 0.00046 45 4YZ 0.00000 0.00000 0.00000 0.00036 0.00005 46 4 C 1S -0.00179 0.00008 0.00063 0.00000 0.00000 47 2S 0.00395 0.00001 -0.00162 0.00000 0.00000 48 2PX 0.00478 -0.00026 -0.00175 0.00000 0.00000 49 2PY -0.00966 0.00039 0.00299 0.00001 0.00000 50 2PZ 0.00000 0.00000 -0.00001 -0.00030 0.00194 51 3S 0.00426 0.00031 -0.00273 0.00000 0.00000 52 3PX 0.00272 -0.00004 -0.00210 0.00000 0.00000 53 3PY -0.00284 0.00002 0.00228 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00078 0.00089 55 4XX -0.00019 0.00009 -0.00010 0.00000 0.00000 56 4YY 0.00021 -0.00016 0.00037 0.00000 0.00000 57 4ZZ -0.00016 0.00003 0.00002 0.00000 0.00000 58 4XY -0.00037 -0.00002 0.00008 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00032 0.00012 60 4YZ 0.00000 0.00000 0.00000 -0.00012 -0.00015 61 5 C 1S 0.00005 -0.00031 -0.00010 0.00000 0.00000 62 2S -0.00037 0.00031 0.00043 0.00000 0.00000 63 2PX -0.00208 0.00029 -0.00108 0.00000 0.00000 64 2PY -0.00090 0.00026 -0.00118 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00205 0.00056 66 3S 0.00138 0.00064 0.00091 0.00000 0.00000 67 3PX -0.00143 -0.00004 -0.00114 0.00000 0.00000 68 3PY -0.00117 0.00008 -0.00135 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00182 0.00006 70 4XX 0.00004 0.00001 0.00018 0.00000 0.00000 71 4YY 0.00011 -0.00002 -0.00033 0.00000 0.00000 72 4ZZ -0.00002 0.00001 0.00002 0.00000 0.00000 73 4XY -0.00033 0.00002 0.00026 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00011 0.00005 75 4YZ 0.00000 0.00000 0.00000 0.00005 -0.00002 76 6 C 1S -0.00022 -0.00017 0.00202 0.00000 0.00000 77 2S 0.00099 0.00041 -0.00394 0.00000 0.00000 78 2PX 0.00093 -0.00072 -0.00667 0.00000 0.00000 79 2PY -0.00166 -0.00035 0.00897 0.00001 0.00000 80 2PZ 0.00000 0.00000 0.00001 -0.00046 0.00058 81 3S 0.00004 0.00029 -0.00752 0.00000 0.00000 82 3PX -0.00004 -0.00019 -0.00397 0.00000 0.00000 83 3PY -0.00237 -0.00039 0.00521 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00025 0.00036 85 4XX -0.00031 -0.00011 0.00000 0.00000 0.00000 86 4YY 0.00013 0.00001 0.00006 0.00000 0.00000 87 4ZZ 0.00000 0.00006 0.00023 0.00000 0.00000 88 4XY 0.00021 0.00011 0.00036 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00050 -0.00007 90 4YZ 0.00000 0.00000 0.00000 0.00036 0.00005 91 7 H 1S 0.00065 0.00078 0.00992 0.00001 0.00000 92 2S 0.00229 0.00132 0.01048 0.00001 0.00000 93 8 H 1S 0.00996 -0.00624 -0.01406 -0.00001 0.00001 94 2S 0.00899 -0.00239 -0.01357 -0.00001 0.00001 95 9 H 1S -0.00197 0.00051 0.00315 0.00598 0.00414 96 2S -0.00330 0.00096 0.00069 0.00712 0.00377 97 10 H 1S -0.00198 0.00050 0.00316 -0.00597 -0.00414 98 2S -0.00330 0.00095 0.00070 -0.00712 -0.00377 99 11 H 1S -0.00229 -0.00015 0.00132 0.00000 0.00000 100 2S -0.00335 -0.00038 0.00254 0.00001 0.00000 101 12 H 1S 0.00101 0.00009 -0.00131 0.00000 0.00000 102 2S 0.00190 -0.00015 -0.00244 0.00000 0.00000 103 13 H 1S -0.00049 0.00027 0.00109 0.00128 0.00043 104 2S -0.00102 0.00010 0.00177 0.00302 0.00052 105 14 H 1S -0.00049 0.00027 0.00109 -0.00128 -0.00043 106 2S -0.00102 0.00010 0.00177 -0.00302 -0.00052 31 32 33 34 35 31 3 C 1S 2.05035 32 2S -0.05253 0.30542 33 2PX -0.00200 0.00193 0.40070 34 2PY 0.00000 0.00000 0.00000 0.38979 35 2PZ 0.00000 0.00000 -0.00001 0.00000 0.40253 36 3S -0.18985 0.28043 -0.05466 0.00000 -0.00006 37 3PX 0.00018 0.00920 0.20010 0.00000 0.00005 38 3PY 0.00000 0.00000 0.00000 0.17342 0.00000 39 3PZ 0.00000 0.00001 0.00002 0.00000 0.17395 40 4XX -0.01755 -0.00189 0.00466 0.00000 -0.00004 41 4YY -0.01483 -0.00662 -0.01679 0.00000 -0.00001 42 4ZZ -0.01798 0.00010 0.01857 0.00000 0.00006 43 4XY 0.00000 0.00000 0.00000 -0.01706 0.00000 44 4XZ 0.00000 0.00000 -0.00004 0.00000 0.02409 45 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 46 4 C 1S 0.01237 -0.02289 0.04106 -0.05869 0.00004 47 2S -0.02405 0.03896 -0.08728 0.12309 -0.00008 48 2PX -0.03300 0.07119 -0.09299 0.14667 -0.00008 49 2PY 0.05607 -0.11148 0.15503 -0.21613 0.00016 50 2PZ -0.00003 0.00006 -0.00009 0.00015 0.03719 51 3S 0.00593 0.01126 -0.05827 0.10008 0.00001 52 3PX -0.00320 0.01176 -0.03999 0.06410 -0.00007 53 3PY 0.00382 -0.02470 0.01921 -0.06649 0.00001 54 3PZ 0.00000 0.00001 -0.00001 0.00005 0.00294 55 4XX -0.00031 -0.00057 0.01090 0.00033 0.00000 56 4YY -0.00369 0.00620 -0.00899 -0.00335 -0.00001 57 4ZZ 0.00124 -0.00300 0.00385 -0.00419 0.00001 58 4XY 0.00517 -0.00954 0.00088 -0.01070 0.00001 59 4XZ 0.00000 0.00001 0.00000 0.00001 0.00879 60 4YZ 0.00000 -0.00001 0.00001 -0.00001 -0.00791 61 5 C 1S -0.00297 0.00789 -0.01221 0.00958 0.00000 62 2S 0.00687 -0.01638 0.03399 -0.02290 0.00001 63 2PX 0.01151 -0.03179 0.04340 -0.03192 0.00002 64 2PY -0.00610 0.01066 -0.01152 0.01817 -0.00002 65 2PZ 0.00000 -0.00001 0.00001 -0.00004 -0.03852 66 3S -0.00091 -0.00786 0.00862 -0.00533 -0.00009 67 3PX 0.00573 -0.01430 0.02224 -0.00786 -0.00002 68 3PY 0.00421 -0.00173 0.03718 -0.00374 0.00003 69 3PZ 0.00000 0.00000 -0.00001 -0.00003 -0.04231 70 4XX -0.00029 0.00049 -0.00334 0.00176 0.00000 71 4YY -0.00022 0.00099 -0.00093 0.00166 0.00000 72 4ZZ -0.00017 0.00041 0.00072 0.00035 0.00000 73 4XY 0.00202 -0.00394 0.00667 -0.00897 0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00001 0.00046 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00058 76 6 C 1S -0.00323 0.00502 -0.01011 0.00000 -0.00001 77 2S 0.00502 -0.00969 0.01505 0.00000 0.00001 78 2PX 0.01011 -0.01505 0.03265 0.00000 0.00002 79 2PY 0.00000 0.00000 0.00000 -0.04062 0.00000 80 2PZ -0.00001 0.00001 -0.00002 0.00000 0.00103 81 3S 0.02228 -0.03049 0.09468 0.00000 0.00012 82 3PX 0.01018 -0.01367 0.04578 0.00000 0.00007 83 3PY 0.00000 0.00000 0.00000 -0.03081 0.00000 84 3PZ -0.00001 0.00001 -0.00004 0.00000 0.00579 85 4XX 0.00012 -0.00077 0.00119 0.00000 0.00000 86 4YY -0.00027 0.00073 -0.00017 0.00000 0.00000 87 4ZZ -0.00051 0.00048 -0.00100 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 -0.00282 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00272 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00794 0.01653 -0.02455 -0.03336 -0.00002 92 2S -0.01133 0.02316 -0.05631 -0.05844 -0.00004 93 8 H 1S 0.01234 -0.02562 0.01044 0.04916 0.00003 94 2S 0.01608 -0.02883 0.02749 0.09528 0.00007 95 9 H 1S -0.05162 0.10092 0.15775 0.00000 0.21309 96 2S -0.00595 0.02150 0.13124 0.00000 0.19646 97 10 H 1S -0.05162 0.10092 0.15817 0.00000 -0.21280 98 2S -0.00596 0.02151 0.13162 0.00000 -0.19624 99 11 H 1S 0.01234 -0.02562 0.01044 -0.04916 0.00003 100 2S 0.01608 -0.02883 0.02749 -0.09528 0.00007 101 12 H 1S -0.00794 0.01653 -0.02455 0.03336 -0.00002 102 2S -0.01133 0.02316 -0.05631 0.05845 -0.00004 103 13 H 1S -0.00137 0.00048 -0.00355 0.00000 0.00939 104 2S -0.00196 0.00173 -0.00352 0.00000 0.01837 105 14 H 1S -0.00137 0.00049 -0.00355 0.00000 -0.00938 106 2S -0.00195 0.00172 -0.00352 0.00000 -0.01835 36 37 38 39 40 36 3S 0.30768 37 3PX -0.02999 0.10351 38 3PY 0.00000 0.00000 0.08306 39 3PZ -0.00003 0.00003 0.00000 0.07531 40 4XX -0.00014 0.00203 0.00000 -0.00002 0.00057 41 4YY -0.00525 -0.00796 0.00000 -0.00001 -0.00034 42 4ZZ -0.00060 0.00907 0.00000 0.00003 0.00038 43 4XY 0.00000 0.00000 -0.00652 0.00000 0.00000 44 4XZ 0.00000 -0.00001 0.00000 0.01024 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00218 0.01134 -0.01412 0.00001 -0.00036 47 2S 0.02533 -0.03733 0.03549 -0.00003 0.00004 48 2PX 0.04815 -0.03665 0.08072 -0.00004 -0.00900 49 2PY -0.15125 0.07942 -0.09370 0.00008 -0.00123 50 2PZ 0.00008 -0.00008 0.00009 0.01892 0.00000 51 3S -0.01111 -0.02176 0.02584 0.00001 -0.00099 52 3PX 0.00081 -0.01556 0.03078 -0.00003 -0.00324 53 3PY -0.02383 0.00716 -0.02872 0.00001 -0.00035 54 3PZ 0.00000 -0.00003 0.00004 0.00309 0.00000 55 4XX -0.00166 0.00547 -0.00011 0.00000 0.00029 56 4YY 0.00530 -0.00386 -0.00095 0.00000 -0.00045 57 4ZZ -0.00184 0.00145 -0.00105 0.00000 0.00001 58 4XY -0.01292 0.00128 -0.00577 0.00001 -0.00010 59 4XZ 0.00001 0.00000 0.00000 0.00363 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00343 0.00000 61 5 C 1S 0.00147 -0.00465 0.00832 0.00000 -0.00138 62 2S -0.01685 0.01911 -0.01804 0.00001 0.00284 63 2PX -0.02937 0.01738 -0.03668 0.00002 0.00734 64 2PY 0.06755 -0.02459 0.03330 -0.00003 -0.00107 65 2PZ -0.00001 -0.00004 -0.00002 -0.01279 0.00001 66 3S 0.00388 0.00319 -0.00998 -0.00004 0.00155 67 3PX -0.01571 0.00966 -0.00761 0.00000 0.00246 68 3PY 0.00283 0.01519 0.00702 0.00001 0.00005 69 3PZ 0.00001 -0.00004 -0.00001 -0.01586 0.00001 70 4XX 0.00196 -0.00220 -0.00017 0.00000 0.00009 71 4YY 0.00004 0.00004 0.00237 0.00000 -0.00031 72 4ZZ 0.00029 0.00019 0.00039 0.00000 -0.00011 73 4XY -0.00752 0.00397 -0.00521 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00025 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00036 0.00000 76 6 C 1S 0.02228 -0.01018 0.00000 -0.00001 0.00012 77 2S -0.03049 0.01367 0.00000 0.00001 -0.00077 78 2PX -0.09468 0.04578 0.00000 0.00004 -0.00119 79 2PY 0.00000 0.00000 -0.03081 0.00000 0.00000 80 2PZ 0.00011 -0.00007 0.00000 0.00579 0.00000 81 3S -0.08613 0.06004 0.00000 0.00007 -0.00041 82 3PX -0.06004 0.03789 0.00000 0.00005 -0.00039 83 3PY 0.00000 0.00000 -0.01720 0.00000 0.00000 84 3PZ 0.00007 -0.00005 0.00000 0.00489 0.00000 85 4XX -0.00041 0.00039 0.00000 0.00000 0.00034 86 4YY -0.00037 0.00061 0.00000 0.00000 -0.00023 87 4ZZ 0.00355 -0.00173 0.00000 0.00000 0.00003 88 4XY 0.00000 0.00000 -0.00267 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00129 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.04792 -0.01959 -0.03384 -0.00002 -0.00188 92 2S 0.05465 -0.03475 -0.04599 -0.00003 -0.00232 93 8 H 1S -0.06332 0.01366 0.02481 0.00002 -0.00360 94 2S -0.06536 0.02222 0.04227 0.00004 -0.00308 95 9 H 1S 0.07523 0.08087 0.00000 0.09163 0.00201 96 2S 0.00393 0.06550 0.00000 0.08390 0.00221 97 10 H 1S 0.07524 0.08100 0.00000 -0.09148 0.00205 98 2S 0.00394 0.06561 0.00000 -0.08379 0.00226 99 11 H 1S -0.06332 0.01366 -0.02481 0.00002 -0.00360 100 2S -0.06536 0.02222 -0.04227 0.00004 -0.00308 101 12 H 1S 0.04792 -0.01959 0.03384 -0.00002 -0.00188 102 2S 0.05465 -0.03475 0.04599 -0.00003 -0.00232 103 13 H 1S 0.02323 -0.01099 0.00000 0.00630 0.00068 104 2S 0.02517 -0.01078 0.00000 0.00929 0.00114 105 14 H 1S 0.02320 -0.01098 0.00000 -0.00631 0.00069 106 2S 0.02514 -0.01079 0.00000 -0.00930 0.00115 41 42 43 44 45 41 4YY 0.00155 42 4ZZ -0.00074 0.00105 43 4XY 0.00000 0.00000 0.00102 44 4XZ 0.00000 0.00000 0.00000 0.00205 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00052 46 4 C 1S -0.00460 0.00257 0.00513 0.00000 0.00000 47 2S 0.00760 -0.00587 -0.00981 0.00000 -0.00001 48 2PX 0.00961 -0.00420 -0.00090 0.00000 -0.00001 49 2PY 0.00217 0.00568 0.01083 -0.00001 0.00001 50 2PZ 0.00001 -0.00001 -0.00001 -0.00766 0.00944 51 3S 0.00717 -0.00444 -0.00833 0.00001 -0.00001 52 3PX 0.00451 -0.00208 -0.00175 0.00000 0.00000 53 3PY 0.00145 0.00058 0.00331 0.00000 0.00000 54 3PZ 0.00001 -0.00001 0.00000 -0.00694 0.00660 55 4XX -0.00058 0.00051 -0.00014 0.00000 0.00000 56 4YY 0.00065 -0.00042 0.00038 0.00000 0.00000 57 4ZZ -0.00033 0.00027 0.00037 0.00000 0.00000 58 4XY 0.00053 -0.00009 0.00043 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00100 -0.00036 60 4YZ 0.00000 0.00000 0.00000 -0.00046 0.00005 61 5 C 1S 0.00117 -0.00031 0.00101 0.00000 0.00000 62 2S -0.00255 0.00113 -0.00193 0.00000 0.00000 63 2PX -0.00390 0.00092 -0.00515 0.00000 0.00000 64 2PY 0.00021 0.00003 0.00115 0.00000 0.00001 65 2PZ 0.00001 -0.00002 0.00000 -0.01169 0.00944 66 3S -0.00176 0.00041 -0.00242 -0.00001 0.00000 67 3PX -0.00148 0.00067 -0.00110 0.00000 0.00000 68 3PY -0.00119 0.00171 0.00084 -0.00001 0.00001 69 3PZ 0.00001 -0.00002 0.00000 -0.00935 0.00660 70 4XX 0.00020 -0.00020 -0.00026 0.00000 0.00000 71 4YY 0.00013 0.00000 0.00021 0.00000 0.00000 72 4ZZ 0.00001 0.00006 0.00011 0.00000 0.00000 73 4XY 0.00006 0.00023 0.00036 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00050 0.00036 75 4YZ 0.00000 0.00000 0.00000 -0.00007 0.00005 76 6 C 1S -0.00027 -0.00051 0.00000 0.00000 0.00000 77 2S 0.00073 0.00048 0.00000 0.00000 0.00000 78 2PX 0.00017 0.00100 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00282 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00272 0.00000 81 3S -0.00037 0.00355 0.00000 0.00000 0.00000 82 3PX -0.00061 0.00173 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00267 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00129 0.00000 85 4XX -0.00023 0.00003 0.00000 0.00000 0.00000 86 4YY 0.00007 0.00002 0.00000 0.00000 0.00000 87 4ZZ 0.00002 -0.00002 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 -0.00009 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00091 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00052 91 7 H 1S 0.00057 -0.00056 -0.00049 0.00000 0.00000 92 2S 0.00175 -0.00196 0.00021 0.00000 0.00000 93 8 H 1S 0.00763 -0.00102 -0.00289 0.00000 0.00000 94 2S 0.00499 0.00028 -0.00578 0.00000 0.00000 95 9 H 1S -0.00906 0.00767 0.00000 0.01447 0.00000 96 2S -0.00671 0.00615 0.00000 0.01544 0.00000 97 10 H 1S -0.00906 0.00763 0.00000 -0.01448 0.00000 98 2S -0.00671 0.00610 0.00000 -0.01545 0.00000 99 11 H 1S 0.00763 -0.00102 0.00289 0.00000 0.00000 100 2S 0.00499 0.00028 0.00578 0.00000 0.00000 101 12 H 1S 0.00057 -0.00056 0.00049 0.00000 0.00000 102 2S 0.00175 -0.00196 -0.00021 0.00000 0.00000 103 13 H 1S -0.00017 -0.00009 0.00000 0.00364 0.00000 104 2S -0.00072 -0.00006 0.00000 0.00597 0.00000 105 14 H 1S -0.00017 -0.00010 0.00000 -0.00364 0.00000 106 2S -0.00071 -0.00008 0.00000 -0.00597 0.00000 46 47 48 49 50 46 4 C 1S 2.05301 47 2S -0.06362 0.32711 48 2PX 0.00428 -0.00602 0.42304 49 2PY -0.00254 -0.00247 0.00767 0.40292 50 2PZ 0.00000 0.00000 -0.00001 -0.00004 0.33615 51 3S -0.16015 0.24968 0.00894 0.01160 -0.00002 52 3PX -0.00894 0.02594 0.13222 -0.00260 -0.00001 53 3PY -0.00274 0.01596 0.00333 0.11499 0.00007 54 3PZ 0.00000 -0.00001 0.00000 0.00006 0.23602 55 4XX -0.01764 -0.00181 -0.01063 0.00019 0.00000 56 4YY -0.01931 0.00049 0.01781 0.00577 0.00000 57 4ZZ -0.01121 -0.01603 0.00003 -0.00110 0.00000 58 4XY -0.00213 0.00392 0.00147 0.01868 -0.00002 59 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.01338 60 4YZ 0.00001 -0.00001 -0.00001 0.00000 -0.00004 61 5 C 1S 0.02055 -0.04076 0.08684 0.00368 0.00000 62 2S -0.04076 0.06997 -0.17328 -0.00404 0.00000 63 2PX -0.08684 0.17328 -0.30895 -0.00418 0.00001 64 2PY 0.00368 -0.00404 0.00418 0.03062 0.00018 65 2PZ 0.00000 0.00000 0.00000 0.00018 0.32187 66 3S -0.00806 0.04128 -0.13293 -0.03998 -0.00002 67 3PX -0.01562 0.04384 -0.08444 0.00781 0.00000 68 3PY 0.00042 -0.00958 -0.00945 0.03648 0.00013 69 3PZ 0.00000 0.00000 0.00000 0.00012 0.22749 70 4XX -0.00579 0.01049 -0.00393 0.00005 0.00000 71 4YY 0.00353 -0.00820 0.01206 0.00038 0.00000 72 4ZZ 0.00218 -0.00478 0.00696 0.00074 0.00000 73 4XY -0.00034 0.00028 0.00106 0.01404 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.01512 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00135 76 6 C 1S -0.00297 0.00687 -0.01151 -0.00610 0.00000 77 2S 0.00789 -0.01638 0.03179 0.01066 -0.00001 78 2PX 0.01221 -0.03399 0.04340 0.01152 -0.00001 79 2PY 0.00958 -0.02290 0.03192 0.01817 -0.00004 80 2PZ 0.00000 0.00001 -0.00002 -0.00002 -0.03852 81 3S 0.00147 -0.01685 0.02937 0.06756 -0.00001 82 3PX 0.00465 -0.01911 0.01738 0.02459 0.00004 83 3PY 0.00832 -0.01804 0.03668 0.03330 -0.00002 84 3PZ 0.00000 0.00001 -0.00002 -0.00003 -0.01279 85 4XX -0.00138 0.00284 -0.00734 -0.00107 0.00001 86 4YY 0.00117 -0.00255 0.00390 0.00021 0.00001 87 4ZZ -0.00031 0.00113 -0.00092 0.00003 -0.00002 88 4XY -0.00101 0.00193 -0.00515 -0.00115 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.01169 90 4YZ 0.00000 0.00000 0.00000 0.00001 0.00944 91 7 H 1S -0.00109 0.00298 -0.00132 -0.00341 -0.00002 92 2S -0.00214 0.00619 -0.00447 -0.00769 -0.00005 93 8 H 1S -0.00736 0.01664 0.01662 -0.03082 0.00003 94 2S -0.01013 0.02181 0.02020 -0.05507 0.00003 95 9 H 1S 0.00790 -0.02064 -0.02458 0.01790 -0.00838 96 2S 0.01150 -0.02330 -0.04337 0.03511 -0.04179 97 10 H 1S 0.00790 -0.02063 -0.02462 0.01790 0.00836 98 2S 0.01149 -0.02327 -0.04344 0.03512 0.04173 99 11 H 1S -0.05979 0.11369 0.13362 0.22955 -0.00014 100 2S -0.01283 0.02650 0.11504 0.21734 -0.00012 101 12 H 1S 0.01366 -0.02854 0.03843 -0.01715 0.00001 102 2S 0.01685 -0.03002 0.07705 -0.04747 0.00003 103 13 H 1S -0.00384 0.01112 -0.01612 -0.00080 -0.04679 104 2S -0.00545 0.01350 -0.02871 -0.00525 -0.07535 105 14 H 1S -0.00386 0.01117 -0.01616 -0.00077 0.04673 106 2S -0.00547 0.01356 -0.02877 -0.00522 0.07530 51 52 53 54 55 51 3S 0.20724 52 3PX 0.02786 0.04622 53 3PY 0.01147 -0.00111 0.03971 54 3PZ -0.00001 -0.00001 0.00007 0.16763 55 4XX -0.00074 -0.00330 -0.00096 0.00000 0.00082 56 4YY 0.00154 0.00522 0.00242 0.00000 -0.00050 57 4ZZ -0.01132 -0.00125 -0.00100 0.00000 0.00019 58 4XY 0.00531 0.00111 0.00469 -0.00001 -0.00020 59 4XZ 0.00000 0.00000 -0.00001 -0.00992 0.00000 60 4YZ -0.00001 0.00000 0.00000 0.00045 0.00000 61 5 C 1S -0.00806 0.01562 0.00042 0.00000 -0.00579 62 2S 0.04128 -0.04384 -0.00958 0.00000 0.01049 63 2PX 0.13293 -0.08444 0.00945 0.00000 0.00393 64 2PY -0.03998 -0.00781 0.03648 0.00012 0.00005 65 2PZ -0.00002 0.00000 0.00013 0.22749 0.00000 66 3S 0.02051 -0.03289 -0.01686 -0.00002 0.00796 67 3PX 0.03289 -0.02436 0.00598 0.00000 0.00054 68 3PY -0.01686 -0.00598 0.01401 0.00010 0.00145 69 3PZ -0.00002 0.00000 0.00010 0.16253 0.00000 70 4XX 0.00796 -0.00054 0.00145 0.00000 -0.00011 71 4YY -0.00701 0.00339 -0.00059 0.00000 -0.00005 72 4ZZ -0.00294 0.00163 0.00039 0.00000 -0.00042 73 4XY 0.00256 0.00043 0.00325 0.00000 -0.00012 74 4XZ 0.00000 0.00000 0.00000 0.01096 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00127 0.00000 76 6 C 1S -0.00091 -0.00573 0.00421 0.00000 -0.00029 77 2S -0.00786 0.01430 -0.00173 0.00000 0.00049 78 2PX -0.00862 0.02224 -0.03718 0.00001 0.00334 79 2PY -0.00533 0.00786 -0.00374 -0.00003 0.00176 80 2PZ -0.00009 0.00002 0.00003 -0.04231 0.00000 81 3S 0.00388 0.01571 0.00283 0.00001 0.00196 82 3PX -0.00319 0.00966 -0.01519 0.00004 0.00220 83 3PY -0.00998 0.00761 0.00702 -0.00001 -0.00017 84 3PZ -0.00004 0.00000 0.00001 -0.01586 0.00000 85 4XX 0.00155 -0.00246 0.00005 0.00001 0.00009 86 4YY -0.00176 0.00148 -0.00119 0.00001 0.00020 87 4ZZ 0.00041 -0.00067 0.00171 -0.00002 -0.00020 88 4XY 0.00242 -0.00110 -0.00084 0.00000 0.00026 89 4XZ 0.00001 0.00000 0.00001 0.00935 0.00000 90 4YZ 0.00000 0.00000 0.00001 0.00660 0.00000 91 7 H 1S 0.01053 0.00099 0.00512 -0.00002 -0.00055 92 2S 0.01358 0.00004 0.00498 -0.00004 -0.00134 93 8 H 1S 0.03729 0.02277 -0.02119 0.00002 0.00112 94 2S 0.04009 0.02438 -0.03103 0.00002 0.00182 95 9 H 1S -0.02063 -0.01618 -0.00166 -0.01869 0.00432 96 2S -0.01877 -0.01870 0.00303 -0.04175 0.00381 97 10 H 1S -0.02070 -0.01615 -0.00164 0.01866 0.00434 98 2S -0.01883 -0.01868 0.00307 0.04172 0.00383 99 11 H 1S 0.10280 0.04937 0.07053 -0.00005 -0.00398 100 2S 0.03445 0.03611 0.06036 -0.00004 -0.00326 101 12 H 1S -0.04851 0.00821 0.00335 0.00000 0.00255 102 2S -0.04635 0.01976 -0.00303 0.00001 -0.00054 103 13 H 1S 0.00293 -0.00703 0.01367 -0.04165 -0.00094 104 2S 0.00383 -0.01187 0.01100 -0.06182 -0.00068 105 14 H 1S 0.00305 -0.00707 0.01369 0.04158 -0.00094 106 2S 0.00394 -0.01191 0.01104 0.06177 -0.00067 56 57 58 59 60 56 4YY 0.00134 57 4ZZ 0.00004 0.00092 58 4XY 0.00040 -0.00025 0.00167 59 4XZ 0.00000 0.00000 0.00000 0.00082 60 4YZ 0.00000 0.00000 0.00000 -0.00019 0.00016 61 5 C 1S 0.00353 0.00218 0.00034 0.00000 0.00000 62 2S -0.00820 -0.00478 -0.00028 0.00000 0.00000 63 2PX -0.01206 -0.00696 0.00106 0.00000 0.00000 64 2PY 0.00038 0.00074 -0.01404 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.01512 0.00135 66 3S -0.00701 -0.00294 -0.00256 0.00000 0.00000 67 3PX -0.00339 -0.00163 0.00043 0.00000 0.00000 68 3PY -0.00059 0.00039 -0.00325 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.01096 0.00127 70 4XX -0.00005 -0.00042 0.00012 0.00000 0.00000 71 4YY 0.00045 0.00031 -0.00026 0.00000 0.00000 72 4ZZ 0.00031 0.00031 0.00004 0.00000 0.00000 73 4XY 0.00026 -0.00004 0.00139 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00061 0.00002 75 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00003 76 6 C 1S -0.00022 -0.00017 -0.00202 0.00000 0.00000 77 2S 0.00099 0.00041 0.00394 0.00000 0.00000 78 2PX 0.00093 -0.00072 0.00667 0.00000 0.00000 79 2PY 0.00166 0.00035 0.00897 -0.00001 0.00000 80 2PZ 0.00000 0.00000 -0.00001 -0.00046 -0.00058 81 3S 0.00004 0.00029 0.00752 0.00000 0.00000 82 3PX -0.00004 -0.00019 0.00397 0.00000 0.00000 83 3PY 0.00237 0.00039 0.00521 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00025 -0.00036 85 4XX -0.00031 -0.00011 0.00000 0.00000 0.00000 86 4YY 0.00013 0.00001 -0.00006 0.00000 0.00000 87 4ZZ 0.00000 0.00006 -0.00023 0.00000 0.00000 88 4XY -0.00021 -0.00011 0.00036 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00050 0.00007 90 4YZ 0.00000 0.00000 0.00000 -0.00036 0.00005 91 7 H 1S 0.00101 0.00009 0.00131 0.00000 0.00000 92 2S 0.00190 -0.00015 0.00244 0.00000 0.00000 93 8 H 1S -0.00229 -0.00015 -0.00132 0.00000 0.00000 94 2S -0.00335 -0.00038 -0.00254 0.00001 0.00000 95 9 H 1S -0.00197 0.00051 -0.00315 0.00598 -0.00414 96 2S -0.00330 0.00096 -0.00069 0.00712 -0.00377 97 10 H 1S -0.00198 0.00050 -0.00316 -0.00597 0.00414 98 2S -0.00330 0.00095 -0.00070 -0.00712 0.00377 99 11 H 1S 0.00996 -0.00624 0.01406 -0.00001 -0.00001 100 2S 0.00899 -0.00239 0.01357 -0.00001 -0.00001 101 12 H 1S 0.00065 0.00078 -0.00992 0.00001 0.00000 102 2S 0.00229 0.00132 -0.01048 0.00001 0.00000 103 13 H 1S -0.00049 0.00027 -0.00109 0.00128 -0.00043 104 2S -0.00102 0.00010 -0.00177 0.00302 -0.00052 105 14 H 1S -0.00049 0.00027 -0.00109 -0.00128 0.00043 106 2S -0.00102 0.00010 -0.00177 -0.00302 0.00052 61 62 63 64 65 61 5 C 1S 2.05301 62 2S -0.06362 0.32711 63 2PX -0.00428 0.00602 0.42304 64 2PY -0.00254 -0.00247 -0.00767 0.40292 65 2PZ 0.00000 0.00000 0.00001 -0.00004 0.33615 66 3S -0.16015 0.24968 -0.00894 0.01160 -0.00002 67 3PX 0.00894 -0.02594 0.13222 0.00260 0.00001 68 3PY -0.00274 0.01596 -0.00333 0.11499 0.00007 69 3PZ 0.00000 -0.00001 0.00000 0.00006 0.23602 70 4XX -0.01764 -0.00181 0.01063 0.00019 0.00000 71 4YY -0.01931 0.00049 -0.01781 0.00577 0.00000 72 4ZZ -0.01121 -0.01603 -0.00003 -0.00110 0.00000 73 4XY 0.00213 -0.00392 0.00147 -0.01868 0.00002 74 4XZ 0.00000 0.00000 0.00000 0.00002 0.01338 75 4YZ 0.00001 -0.00001 0.00001 0.00000 -0.00004 76 6 C 1S 0.01237 -0.02405 0.03300 0.05607 -0.00003 77 2S -0.02289 0.03896 -0.07119 -0.11148 0.00006 78 2PX -0.04106 0.08728 -0.09299 -0.15503 0.00009 79 2PY -0.05869 0.12309 -0.14667 -0.21613 0.00015 80 2PZ 0.00004 -0.00008 0.00008 0.00016 0.03719 81 3S -0.00218 0.02533 -0.04815 -0.15125 0.00008 82 3PX -0.01134 0.03733 -0.03665 -0.07942 0.00007 83 3PY -0.01412 0.03549 -0.08072 -0.09370 0.00009 84 3PZ 0.00001 -0.00003 0.00003 0.00008 0.01892 85 4XX -0.00036 0.00004 0.00900 -0.00123 0.00000 86 4YY -0.00460 0.00760 -0.00961 0.00217 0.00001 87 4ZZ 0.00257 -0.00587 0.00420 0.00568 -0.00001 88 4XY -0.00513 0.00981 -0.00090 -0.01083 0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00001 0.00766 90 4YZ 0.00000 -0.00001 0.00001 0.00001 0.00944 91 7 H 1S -0.00736 0.01664 -0.01661 -0.03082 0.00003 92 2S -0.01013 0.02181 -0.02020 -0.05507 0.00004 93 8 H 1S -0.00109 0.00298 0.00132 -0.00341 -0.00002 94 2S -0.00214 0.00619 0.00447 -0.00769 -0.00005 95 9 H 1S -0.00384 0.01112 0.01612 -0.00080 -0.04679 96 2S -0.00545 0.01350 0.02870 -0.00525 -0.07535 97 10 H 1S -0.00386 0.01117 0.01616 -0.00077 0.04673 98 2S -0.00547 0.01356 0.02878 -0.00522 0.07530 99 11 H 1S 0.01366 -0.02854 -0.03843 -0.01715 0.00001 100 2S 0.01685 -0.03002 -0.07705 -0.04747 0.00003 101 12 H 1S -0.05979 0.11369 -0.13362 0.22955 -0.00014 102 2S -0.01283 0.02650 -0.11504 0.21734 -0.00012 103 13 H 1S 0.00790 -0.02064 0.02459 0.01790 -0.00838 104 2S 0.01150 -0.02329 0.04337 0.03511 -0.04179 105 14 H 1S 0.00790 -0.02063 0.02462 0.01790 0.00836 106 2S 0.01149 -0.02327 0.04343 0.03512 0.04173 66 67 68 69 70 66 3S 0.20724 67 3PX -0.02786 0.04622 68 3PY 0.01147 0.00111 0.03971 69 3PZ -0.00001 0.00001 0.00007 0.16763 70 4XX -0.00074 0.00330 -0.00096 0.00000 0.00082 71 4YY 0.00154 -0.00522 0.00242 0.00000 -0.00050 72 4ZZ -0.01132 0.00125 -0.00100 0.00000 0.00019 73 4XY -0.00531 0.00111 -0.00469 0.00001 0.00020 74 4XZ 0.00000 0.00000 0.00001 0.00992 0.00000 75 4YZ -0.00001 0.00000 0.00000 0.00045 0.00000 76 6 C 1S 0.00593 0.00320 0.00382 0.00000 -0.00031 77 2S 0.01126 -0.01176 -0.02470 0.00001 -0.00057 78 2PX 0.05827 -0.03999 -0.01921 0.00001 -0.01090 79 2PY 0.10008 -0.06410 -0.06649 0.00005 0.00033 80 2PZ 0.00001 0.00007 0.00001 0.00294 0.00000 81 3S -0.01111 -0.00081 -0.02383 0.00000 -0.00166 82 3PX 0.02176 -0.01556 -0.00716 0.00003 -0.00547 83 3PY 0.02584 -0.03078 -0.02872 0.00004 -0.00011 84 3PZ 0.00001 0.00003 0.00001 0.00309 0.00000 85 4XX -0.00099 0.00324 -0.00035 0.00000 0.00029 86 4YY 0.00717 -0.00451 0.00145 0.00001 -0.00058 87 4ZZ -0.00444 0.00208 0.00058 -0.00001 0.00051 88 4XY 0.00833 -0.00175 -0.00331 0.00000 0.00014 89 4XZ -0.00001 0.00000 0.00000 0.00694 0.00000 90 4YZ -0.00001 0.00000 0.00000 0.00660 0.00000 91 7 H 1S 0.03729 -0.02277 -0.02119 0.00002 0.00112 92 2S 0.04009 -0.02438 -0.03103 0.00002 0.00182 93 8 H 1S 0.01053 -0.00099 0.00512 -0.00002 -0.00055 94 2S 0.01358 -0.00004 0.00498 -0.00004 -0.00134 95 9 H 1S 0.00293 0.00702 0.01367 -0.04165 -0.00094 96 2S 0.00383 0.01187 0.01100 -0.06182 -0.00068 97 10 H 1S 0.00305 0.00707 0.01369 0.04158 -0.00094 98 2S 0.00394 0.01191 0.01104 0.06177 -0.00067 99 11 H 1S -0.04851 -0.00821 0.00335 0.00000 0.00255 100 2S -0.04635 -0.01976 -0.00303 0.00001 -0.00054 101 12 H 1S 0.10280 -0.04937 0.07053 -0.00005 -0.00398 102 2S 0.03445 -0.03611 0.06036 -0.00004 -0.00326 103 13 H 1S -0.02063 0.01618 -0.00166 -0.01869 0.00432 104 2S -0.01877 0.01870 0.00303 -0.04175 0.00381 105 14 H 1S -0.02070 0.01616 -0.00164 0.01866 0.00434 106 2S -0.01883 0.01868 0.00307 0.04172 0.00383 71 72 73 74 75 71 4YY 0.00134 72 4ZZ 0.00004 0.00092 73 4XY -0.00040 0.00025 0.00167 74 4XZ 0.00000 0.00000 0.00000 0.00082 75 4YZ 0.00000 0.00000 0.00000 0.00019 0.00016 76 6 C 1S -0.00369 0.00124 -0.00517 0.00000 0.00000 77 2S 0.00620 -0.00300 0.00954 -0.00001 -0.00001 78 2PX 0.00899 -0.00385 0.00088 0.00000 -0.00001 79 2PY -0.00335 -0.00419 0.01070 -0.00001 -0.00001 80 2PZ -0.00001 0.00001 -0.00001 -0.00879 -0.00791 81 3S 0.00530 -0.00184 0.01292 -0.00001 0.00000 82 3PX 0.00386 -0.00145 0.00128 0.00000 0.00000 83 3PY -0.00095 -0.00105 0.00577 0.00000 0.00000 84 3PZ 0.00000 0.00000 -0.00001 -0.00363 -0.00343 85 4XX -0.00045 0.00001 0.00010 0.00000 0.00000 86 4YY 0.00065 -0.00033 -0.00053 0.00000 0.00000 87 4ZZ -0.00042 0.00027 0.00009 0.00000 0.00000 88 4XY -0.00038 -0.00037 0.00043 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00100 0.00046 90 4YZ 0.00000 0.00000 0.00000 0.00036 0.00005 91 7 H 1S -0.00229 -0.00015 0.00132 0.00000 0.00000 92 2S -0.00335 -0.00038 0.00254 -0.00001 0.00000 93 8 H 1S 0.00101 0.00009 -0.00131 0.00000 0.00000 94 2S 0.00190 -0.00015 -0.00244 0.00000 0.00000 95 9 H 1S -0.00049 0.00027 0.00109 -0.00128 -0.00043 96 2S -0.00102 0.00010 0.00177 -0.00302 -0.00052 97 10 H 1S -0.00049 0.00027 0.00109 0.00128 0.00043 98 2S -0.00102 0.00010 0.00177 0.00302 0.00052 99 11 H 1S 0.00065 0.00078 0.00992 -0.00001 0.00000 100 2S 0.00229 0.00132 0.01048 -0.00001 0.00000 101 12 H 1S 0.00996 -0.00624 -0.01406 0.00001 -0.00001 102 2S 0.00899 -0.00239 -0.01357 0.00001 -0.00001 103 13 H 1S -0.00197 0.00051 0.00315 -0.00598 -0.00414 104 2S -0.00330 0.00096 0.00069 -0.00712 -0.00377 105 14 H 1S -0.00198 0.00050 0.00316 0.00597 0.00414 106 2S -0.00330 0.00095 0.00070 0.00712 0.00377 76 77 78 79 80 76 6 C 1S 2.05035 77 2S -0.05253 0.30542 78 2PX 0.00200 -0.00193 0.40070 79 2PY 0.00000 0.00000 0.00000 0.38979 80 2PZ 0.00000 0.00000 0.00001 0.00000 0.40253 81 3S -0.18985 0.28043 0.05466 0.00000 -0.00005 82 3PX -0.00018 -0.00920 0.20010 0.00000 -0.00005 83 3PY 0.00000 0.00000 0.00000 0.17342 0.00000 84 3PZ 0.00000 0.00001 -0.00001 0.00000 0.17395 85 4XX -0.01755 -0.00189 -0.00466 0.00000 -0.00004 86 4YY -0.01483 -0.00662 0.01679 0.00000 -0.00001 87 4ZZ -0.01798 0.00010 -0.01857 0.00000 0.00006 88 4XY 0.00000 0.00000 0.00000 0.01706 0.00000 89 4XZ 0.00000 0.00000 -0.00004 0.00000 -0.02409 90 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 91 7 H 1S 0.01234 -0.02562 -0.01044 0.04916 0.00003 92 2S 0.01608 -0.02883 -0.02749 0.09528 0.00007 93 8 H 1S -0.00794 0.01653 0.02455 -0.03336 -0.00002 94 2S -0.01133 0.02316 0.05631 -0.05845 -0.00004 95 9 H 1S -0.00137 0.00048 0.00355 0.00000 0.00939 96 2S -0.00196 0.00173 0.00352 0.00000 0.01837 97 10 H 1S -0.00137 0.00049 0.00355 0.00000 -0.00938 98 2S -0.00195 0.00172 0.00352 0.00000 -0.01835 99 11 H 1S -0.00794 0.01653 0.02455 0.03336 -0.00002 100 2S -0.01133 0.02316 0.05631 0.05844 -0.00004 101 12 H 1S 0.01234 -0.02562 -0.01044 -0.04916 0.00003 102 2S 0.01608 -0.02883 -0.02749 -0.09528 0.00007 103 13 H 1S -0.05162 0.10092 -0.15775 0.00000 0.21309 104 2S -0.00595 0.02150 -0.13124 0.00000 0.19646 105 14 H 1S -0.05162 0.10092 -0.15816 0.00000 -0.21280 106 2S -0.00595 0.02151 -0.13161 0.00000 -0.19624 81 82 83 84 85 81 3S 0.30768 82 3PX 0.02999 0.10351 83 3PY 0.00000 0.00000 0.08306 84 3PZ -0.00003 -0.00003 0.00000 0.07531 85 4XX -0.00014 -0.00203 0.00000 -0.00002 0.00057 86 4YY -0.00525 0.00796 0.00000 -0.00001 -0.00034 87 4ZZ -0.00060 -0.00907 0.00000 0.00002 0.00038 88 4XY 0.00000 0.00000 0.00652 0.00000 0.00000 89 4XZ 0.00000 -0.00001 0.00000 -0.01024 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.06332 -0.01366 0.02481 0.00002 -0.00360 92 2S -0.06536 -0.02222 0.04227 0.00004 -0.00308 93 8 H 1S 0.04792 0.01959 -0.03384 -0.00002 -0.00188 94 2S 0.05465 0.03475 -0.04599 -0.00003 -0.00232 95 9 H 1S 0.02323 0.01099 0.00000 0.00630 0.00068 96 2S 0.02517 0.01078 0.00000 0.00929 0.00114 97 10 H 1S 0.02320 0.01098 0.00000 -0.00631 0.00069 98 2S 0.02514 0.01079 0.00000 -0.00930 0.00115 99 11 H 1S 0.04792 0.01959 0.03384 -0.00002 -0.00188 100 2S 0.05465 0.03475 0.04599 -0.00003 -0.00232 101 12 H 1S -0.06332 -0.01366 -0.02481 0.00002 -0.00360 102 2S -0.06536 -0.02222 -0.04227 0.00004 -0.00308 103 13 H 1S 0.07523 -0.08087 0.00000 0.09163 0.00201 104 2S 0.00393 -0.06550 0.00000 0.08390 0.00221 105 14 H 1S 0.07524 -0.08100 0.00000 -0.09149 0.00205 106 2S 0.00394 -0.06561 0.00000 -0.08379 0.00225 86 87 88 89 90 86 4YY 0.00155 87 4ZZ -0.00074 0.00105 88 4XY 0.00000 0.00000 0.00102 89 4XZ 0.00000 0.00000 0.00000 0.00205 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00052 91 7 H 1S 0.00763 -0.00102 0.00289 0.00000 0.00000 92 2S 0.00499 0.00028 0.00578 0.00000 0.00000 93 8 H 1S 0.00057 -0.00056 0.00049 0.00000 0.00000 94 2S 0.00175 -0.00196 -0.00021 0.00000 0.00000 95 9 H 1S -0.00017 -0.00009 0.00000 -0.00364 0.00000 96 2S -0.00072 -0.00006 0.00000 -0.00597 0.00000 97 10 H 1S -0.00017 -0.00010 0.00000 0.00364 0.00000 98 2S -0.00071 -0.00008 0.00000 0.00597 0.00000 99 11 H 1S 0.00057 -0.00056 -0.00049 0.00000 0.00000 100 2S 0.00175 -0.00196 0.00021 0.00000 0.00000 101 12 H 1S 0.00763 -0.00102 -0.00289 0.00000 0.00000 102 2S 0.00499 0.00028 -0.00578 0.00000 0.00000 103 13 H 1S -0.00906 0.00767 0.00000 -0.01447 0.00000 104 2S -0.00671 0.00615 0.00000 -0.01544 0.00000 105 14 H 1S -0.00906 0.00763 0.00000 0.01448 0.00000 106 2S -0.00671 0.00610 0.00000 0.01545 0.00000 91 92 93 94 95 91 7 H 1S 0.21724 92 2S 0.17662 0.16502 93 8 H 1S -0.02585 -0.03097 0.21724 94 2S -0.03097 -0.03827 0.17662 0.16502 95 9 H 1S -0.00561 -0.01596 -0.01117 -0.00488 0.21405 96 2S -0.01171 -0.02118 -0.00732 -0.00126 0.17428 97 10 H 1S -0.00562 -0.01598 -0.01121 -0.00494 -0.02107 98 2S -0.01174 -0.02122 -0.00738 -0.00134 -0.05443 99 11 H 1S 0.00438 0.00649 -0.01126 -0.02334 -0.01117 100 2S 0.00649 0.01104 -0.02334 -0.03577 -0.00488 101 12 H 1S -0.01126 -0.02334 0.00438 0.00649 -0.00561 102 2S -0.02334 -0.03577 0.00649 0.01104 -0.01596 103 13 H 1S -0.01117 -0.00488 -0.00561 -0.01596 0.01465 104 2S -0.00732 -0.00127 -0.01171 -0.02118 0.02560 105 14 H 1S -0.01121 -0.00494 -0.00562 -0.01598 -0.01408 106 2S -0.00738 -0.00134 -0.01174 -0.02122 -0.02265 96 97 98 99 100 96 2S 0.16465 97 10 H 1S -0.05442 0.21406 98 2S -0.07165 0.17429 0.16466 99 11 H 1S -0.00732 -0.01121 -0.00738 0.21724 100 2S -0.00126 -0.00494 -0.00134 0.17662 0.16502 101 12 H 1S -0.01171 -0.00562 -0.01174 -0.02585 -0.03097 102 2S -0.02118 -0.01598 -0.02122 -0.03097 -0.03827 103 13 H 1S 0.02560 -0.01408 -0.02265 -0.00561 -0.01596 104 2S 0.04183 -0.02265 -0.03668 -0.01171 -0.02118 105 14 H 1S -0.02265 0.01462 0.02555 -0.00562 -0.01598 106 2S -0.03668 0.02555 0.04177 -0.01174 -0.02122 101 102 103 104 105 101 12 H 1S 0.21724 102 2S 0.17662 0.16502 103 13 H 1S -0.01117 -0.00488 0.21405 104 2S -0.00732 -0.00127 0.17428 0.16465 105 14 H 1S -0.01121 -0.00494 -0.02107 -0.05442 0.21406 106 2S -0.00738 -0.00134 -0.05443 -0.07165 0.17429 106 106 2S 0.16466 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05301 2 2S -0.01394 0.32711 3 2PX 0.00000 0.00000 0.42304 4 2PY 0.00000 0.00000 0.00000 0.40292 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.33615 6 3S -0.02951 0.20281 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07533 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06551 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.13447 10 4XX -0.00140 -0.00129 0.00000 0.00000 0.00000 11 4YY -0.00153 0.00035 0.00000 0.00000 0.00000 12 4ZZ -0.00089 -0.01139 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00084 -0.00387 0.00000 0.00000 17 2S -0.00084 0.01461 0.04991 0.00000 0.00000 18 2PX -0.00387 0.04991 0.10423 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00366 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.03846 21 3S -0.00053 0.01503 0.03389 0.00000 0.00000 22 3PX -0.00204 0.02478 0.01405 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00898 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.05598 25 4XX -0.00032 0.00358 0.00164 0.00000 0.00000 26 4YY 0.00000 -0.00079 -0.00176 0.00000 0.00000 27 4ZZ 0.00000 -0.00046 -0.00102 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00265 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00285 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00005 -0.00018 -0.00004 0.00000 33 2PX 0.00000 -0.00020 -0.00045 -0.00008 0.00000 34 2PY 0.00000 -0.00008 -0.00022 -0.00005 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 36 3S 0.00001 -0.00080 -0.00148 -0.00197 0.00000 37 3PX 0.00007 -0.00231 -0.00176 -0.00187 0.00000 38 3PY 0.00008 -0.00126 -0.00279 -0.00047 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00038 40 4XX 0.00000 0.00001 0.00007 0.00001 0.00000 41 4YY 0.00000 0.00000 -0.00002 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00001 0.00004 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00001 0.00000 -0.00002 0.00000 48 2PX 0.00000 0.00000 0.00001 -0.00003 0.00000 49 2PY 0.00000 -0.00002 -0.00003 -0.00003 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00003 -0.00048 -0.00036 -0.00065 0.00000 52 3PX 0.00000 0.00010 0.00018 -0.00029 0.00000 53 3PY 0.00003 -0.00025 -0.00044 0.00064 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00017 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00004 0.00000 -0.00019 0.00000 63 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 64 2PY 0.00000 -0.00019 0.00000 -0.00064 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 66 3S 0.00002 -0.00085 0.00000 -0.00337 0.00000 67 3PX 0.00000 0.00000 0.00050 0.00000 0.00000 68 3PY 0.00007 -0.00213 0.00000 -0.00519 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 70 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 71 4YY 0.00000 0.00002 0.00000 0.00013 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00021 -0.00039 -0.00100 0.00000 77 2S -0.00020 0.00520 0.00793 0.01871 0.00000 78 2PX -0.00049 0.00972 0.00304 0.02423 0.00000 79 2PY -0.00105 0.02065 0.02293 0.03551 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00265 81 3S -0.00011 0.00740 0.00609 0.02882 0.00000 82 3PX -0.00070 0.01058 -0.00249 0.01527 0.00000 83 3PY -0.00131 0.01514 0.01552 0.00882 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00370 85 4XX 0.00000 0.00000 -0.00036 0.00021 0.00000 86 4YY -0.00007 0.00139 0.00187 -0.00039 0.00000 87 4ZZ 0.00000 -0.00032 -0.00021 -0.00044 0.00000 88 4XY -0.00009 0.00145 0.00006 0.00200 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00049 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00091 91 7 H 1S -0.00196 0.03118 0.02449 0.07374 0.00000 92 2S -0.00118 0.01263 0.01515 0.05017 0.00000 93 8 H 1S 0.00000 -0.00026 -0.00066 -0.00015 0.00000 94 2S 0.00026 -0.00350 -0.00818 -0.00254 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00011 0.00031 0.00002 -0.00025 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00011 0.00031 0.00002 -0.00025 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00001 0.00000 0.00001 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00008 0.00002 0.00032 0.00000 103 13 H 1S 0.00000 -0.00015 -0.00027 -0.00017 -0.00005 104 2S 0.00016 -0.00248 -0.00338 -0.00227 -0.00188 105 14 H 1S 0.00000 -0.00015 -0.00027 -0.00017 -0.00005 106 2S 0.00016 -0.00248 -0.00339 -0.00227 -0.00187 6 7 8 9 10 6 3S 0.20724 7 3PX 0.00000 0.04622 8 3PY 0.00000 0.00000 0.03971 9 3PZ 0.00000 0.00000 0.00000 0.16763 10 4XX -0.00046 0.00000 0.00000 0.00000 0.00082 11 4YY 0.00097 0.00000 0.00000 0.00000 -0.00017 12 4ZZ -0.00713 0.00000 0.00000 0.00000 0.00006 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00053 -0.00204 0.00000 0.00000 -0.00032 17 2S 0.01503 0.02478 0.00000 0.00000 0.00358 18 2PX 0.03389 0.01405 0.00000 0.00000 0.00164 19 2PY 0.00000 0.00000 0.00898 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.05598 0.00000 21 3S 0.01199 0.01993 0.00000 0.00000 0.00284 22 3PX 0.01993 0.00104 0.00000 0.00000 0.00023 23 3PY 0.00000 0.00000 0.00819 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.09504 0.00000 25 4XX 0.00284 0.00023 0.00000 0.00000 -0.00005 26 4YY -0.00182 -0.00150 0.00000 0.00000 -0.00001 27 4ZZ -0.00076 -0.00072 0.00000 0.00000 -0.00007 28 4XY 0.00000 0.00000 0.00053 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00178 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00009 -0.00004 0.00000 0.00000 32 2S -0.00037 -0.00172 0.00012 0.00000 0.00000 33 2PX -0.00043 -0.00226 0.00283 0.00000 0.00003 34 2PY -0.00016 -0.00060 0.00005 0.00000 0.00001 35 2PZ 0.00000 0.00000 0.00000 -0.00127 0.00000 36 3S 0.00059 -0.00399 -0.00042 0.00000 0.00011 37 3PX -0.00081 -0.00267 0.00376 0.00000 0.00026 38 3PY -0.00147 -0.00188 0.00005 0.00000 -0.00001 39 3PZ 0.00000 0.00000 0.00000 -0.00239 0.00000 40 4XX 0.00009 0.00030 0.00000 0.00000 0.00000 41 4YY -0.00006 -0.00015 0.00005 0.00000 0.00000 42 4ZZ 0.00001 0.00005 -0.00008 0.00000 0.00000 43 4XY 0.00007 0.00007 0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00026 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00011 0.00000 46 4 C 1S 0.00003 0.00000 0.00003 0.00000 0.00000 47 2S -0.00048 0.00010 -0.00025 0.00000 0.00000 48 2PX -0.00036 0.00018 -0.00044 0.00000 0.00000 49 2PY -0.00065 -0.00029 0.00064 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00017 0.00000 51 3S -0.00269 -0.00014 -0.00182 0.00000 -0.00001 52 3PX -0.00014 0.00006 -0.00043 0.00000 0.00001 53 3PY -0.00182 -0.00043 0.00046 0.00000 -0.00006 54 3PZ 0.00000 0.00000 0.00000 -0.00051 0.00000 55 4XX -0.00001 0.00001 -0.00006 0.00000 0.00000 56 4YY 0.00004 -0.00006 0.00008 0.00000 0.00000 57 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 58 4XY -0.00001 0.00001 -0.00005 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00002 0.00000 0.00007 0.00000 0.00000 62 2S -0.00085 0.00000 -0.00213 0.00000 0.00000 63 2PX 0.00000 0.00050 0.00000 0.00000 0.00000 64 2PY -0.00337 0.00000 -0.00519 0.00000 -0.00001 65 2PZ 0.00000 0.00000 0.00000 -0.00014 0.00000 66 3S -0.00243 0.00000 -0.00566 0.00000 -0.00007 67 3PX 0.00000 0.00144 0.00000 0.00000 0.00000 68 3PY -0.00566 0.00000 -0.00501 0.00000 -0.00010 69 3PZ 0.00000 0.00000 0.00000 -0.00010 0.00000 70 4XX -0.00007 0.00000 -0.00010 0.00000 0.00000 71 4YY 0.00027 0.00000 0.00048 0.00000 0.00000 72 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 -0.00007 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 76 6 C 1S 0.00029 -0.00020 -0.00035 0.00000 0.00000 77 2S 0.00329 0.00333 0.01054 0.00000 -0.00006 78 2PX 0.00737 -0.00272 0.00370 0.00000 -0.00044 79 2PY 0.01907 0.01233 0.00626 0.00000 0.00006 80 2PZ 0.00000 0.00000 0.00000 0.00057 0.00000 81 3S -0.00561 0.00027 0.01172 0.00000 -0.00039 82 3PX 0.00710 -0.00457 0.00228 0.00000 -0.00086 83 3PY 0.01271 0.00979 -0.00074 0.00000 -0.00004 84 3PZ 0.00000 0.00000 0.00000 0.00156 0.00000 85 4XX -0.00023 -0.00051 0.00013 0.00000 0.00001 86 4YY 0.00194 0.00131 -0.00043 0.00000 -0.00012 87 4ZZ -0.00090 -0.00045 -0.00019 0.00000 0.00002 88 4XY 0.00064 -0.00006 0.00015 0.00000 0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00055 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00079 0.00000 91 7 H 1S 0.03879 0.01260 0.03155 0.00000 -0.00080 92 2S 0.02428 0.01043 0.03054 0.00000 -0.00121 93 8 H 1S -0.00383 -0.00152 0.00031 0.00000 0.00004 94 2S -0.01265 -0.00767 -0.00059 0.00000 -0.00007 95 9 H 1S 0.00001 0.00011 -0.00009 -0.00020 0.00000 96 2S 0.00018 0.00119 -0.00049 -0.00190 -0.00001 97 10 H 1S 0.00001 0.00011 -0.00009 -0.00019 0.00000 98 2S 0.00018 0.00119 -0.00049 -0.00189 -0.00001 99 11 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 100 2S 0.00014 0.00000 -0.00014 0.00000 0.00000 101 12 H 1S 0.00007 0.00003 0.00016 0.00000 0.00000 102 2S 0.00109 0.00027 0.00221 0.00000 0.00000 103 13 H 1S -0.00148 -0.00218 0.00019 -0.00145 0.00004 104 2S -0.00482 -0.00550 -0.00074 -0.00709 0.00037 105 14 H 1S -0.00148 -0.00218 0.00018 -0.00145 0.00004 106 2S -0.00484 -0.00550 -0.00075 -0.00707 0.00038 11 12 13 14 15 11 4YY 0.00134 12 4ZZ 0.00001 0.00092 13 4XY 0.00000 0.00000 0.00167 14 4XZ 0.00000 0.00000 0.00000 0.00082 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00016 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S -0.00079 -0.00046 0.00000 0.00000 0.00000 18 2PX -0.00176 -0.00102 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00265 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00285 0.00000 21 3S -0.00182 -0.00076 0.00000 0.00000 0.00000 22 3PX -0.00150 -0.00072 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00053 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00178 0.00000 25 4XX -0.00001 -0.00007 0.00000 0.00000 0.00000 26 4YY 0.00004 0.00001 0.00000 0.00000 0.00000 27 4ZZ 0.00001 0.00002 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.00044 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00019 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00002 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00006 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00004 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 0.00001 0.00021 0.00000 0.00000 37 3PX 0.00000 -0.00002 0.00024 0.00000 0.00000 38 3PY 0.00010 0.00002 0.00008 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00001 0.00001 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00004 0.00001 -0.00001 0.00000 0.00000 52 3PX -0.00006 0.00000 0.00001 0.00000 0.00000 53 3PY 0.00008 0.00000 -0.00005 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00002 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00013 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00027 0.00001 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 -0.00007 0.00000 0.00000 68 3PY 0.00048 0.00000 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.00006 0.00000 -0.00009 0.00000 0.00000 77 2S 0.00114 -0.00016 0.00141 0.00000 0.00000 78 2PX 0.00175 -0.00020 0.00006 0.00000 0.00000 79 2PY -0.00061 -0.00032 0.00197 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00056 0.00076 81 3S 0.00144 -0.00038 0.00100 0.00000 0.00000 82 3PX 0.00112 -0.00032 -0.00005 0.00000 0.00000 83 3PY -0.00028 -0.00034 0.00026 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00029 0.00041 85 4XX -0.00010 0.00000 0.00001 0.00000 0.00000 86 4YY 0.00012 -0.00002 -0.00013 0.00000 0.00000 87 4ZZ -0.00003 0.00001 0.00001 0.00000 0.00000 88 4XY -0.00009 -0.00003 0.00006 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00004 -0.00005 90 4YZ 0.00000 0.00000 0.00000 -0.00004 -0.00001 91 7 H 1S 0.00372 -0.00074 0.00355 0.00000 0.00000 92 2S 0.00371 -0.00084 0.00082 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00012 0.00000 0.00000 94 2S 0.00020 0.00010 0.00047 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00001 0.00000 -0.00001 -0.00001 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00001 0.00000 -0.00001 -0.00001 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00002 0.00000 0.00000 0.00000 0.00000 103 13 H 1S -0.00001 0.00000 0.00003 0.00004 0.00002 104 2S -0.00029 0.00007 0.00003 0.00021 0.00009 105 14 H 1S -0.00001 0.00000 0.00003 0.00004 0.00002 106 2S -0.00029 0.00007 0.00003 0.00021 0.00009 16 17 18 19 20 16 2 C 1S 2.05301 17 2S -0.01394 0.32711 18 2PX 0.00000 0.00000 0.42304 19 2PY 0.00000 0.00000 0.00000 0.40292 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.33615 21 3S -0.02951 0.20281 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.07533 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.06551 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.13447 25 4XX -0.00140 -0.00129 0.00000 0.00000 0.00000 26 4YY -0.00153 0.00035 0.00000 0.00000 0.00000 27 4ZZ -0.00089 -0.01139 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00021 -0.00039 -0.00100 0.00000 32 2S -0.00020 0.00520 0.00793 0.01871 0.00000 33 2PX -0.00049 0.00972 0.00304 0.02423 0.00000 34 2PY -0.00105 0.02065 0.02293 0.03551 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00265 36 3S -0.00011 0.00740 0.00609 0.02882 0.00000 37 3PX -0.00070 0.01058 -0.00249 0.01527 0.00000 38 3PY -0.00131 0.01514 0.01552 0.00882 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00370 40 4XX 0.00000 0.00000 -0.00036 0.00021 0.00000 41 4YY -0.00007 0.00139 0.00187 -0.00039 0.00000 42 4ZZ 0.00000 -0.00032 -0.00021 -0.00044 0.00000 43 4XY -0.00009 0.00145 0.00006 0.00200 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00049 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00091 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00004 0.00000 -0.00019 0.00000 48 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 49 2PY 0.00000 -0.00019 0.00000 -0.00064 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 51 3S 0.00002 -0.00085 0.00000 -0.00337 0.00000 52 3PX 0.00000 0.00000 0.00050 0.00000 0.00000 53 3PY 0.00007 -0.00213 0.00000 -0.00519 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 55 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 56 4YY 0.00000 0.00002 0.00000 0.00013 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00001 0.00000 -0.00002 0.00000 63 2PX 0.00000 0.00000 0.00001 -0.00003 0.00000 64 2PY 0.00000 -0.00002 -0.00003 -0.00003 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00003 -0.00048 -0.00036 -0.00065 0.00000 67 3PX 0.00000 0.00010 0.00018 -0.00029 0.00000 68 3PY 0.00003 -0.00025 -0.00044 0.00064 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00017 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00005 -0.00018 -0.00004 0.00000 78 2PX 0.00000 -0.00020 -0.00045 -0.00008 0.00000 79 2PY 0.00000 -0.00008 -0.00022 -0.00005 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 81 3S 0.00001 -0.00080 -0.00148 -0.00197 0.00000 82 3PX 0.00007 -0.00231 -0.00176 -0.00187 0.00000 83 3PY 0.00008 -0.00126 -0.00279 -0.00047 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00038 85 4XX 0.00000 0.00001 0.00007 0.00001 0.00000 86 4YY 0.00000 0.00000 -0.00002 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00001 0.00004 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 91 7 H 1S 0.00000 -0.00026 -0.00066 -0.00015 0.00000 92 2S 0.00026 -0.00350 -0.00818 -0.00254 0.00000 93 8 H 1S -0.00196 0.03118 0.02449 0.07374 0.00000 94 2S -0.00118 0.01263 0.01515 0.05017 0.00000 95 9 H 1S 0.00000 -0.00015 -0.00027 -0.00017 -0.00005 96 2S 0.00016 -0.00248 -0.00338 -0.00227 -0.00188 97 10 H 1S 0.00000 -0.00015 -0.00027 -0.00017 -0.00005 98 2S 0.00016 -0.00248 -0.00339 -0.00227 -0.00187 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00008 0.00002 0.00032 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00001 0.00000 0.00001 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00011 0.00031 0.00002 -0.00025 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00011 0.00031 0.00002 -0.00025 21 22 23 24 25 21 3S 0.20724 22 3PX 0.00000 0.04622 23 3PY 0.00000 0.00000 0.03971 24 3PZ 0.00000 0.00000 0.00000 0.16763 25 4XX -0.00046 0.00000 0.00000 0.00000 0.00082 26 4YY 0.00097 0.00000 0.00000 0.00000 -0.00017 27 4ZZ -0.00713 0.00000 0.00000 0.00000 0.00006 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00029 -0.00020 -0.00035 0.00000 0.00000 32 2S 0.00329 0.00333 0.01054 0.00000 -0.00006 33 2PX 0.00737 -0.00272 0.00370 0.00000 -0.00044 34 2PY 0.01907 0.01233 0.00626 0.00000 0.00006 35 2PZ 0.00000 0.00000 0.00000 0.00057 0.00000 36 3S -0.00561 0.00027 0.01172 0.00000 -0.00039 37 3PX 0.00710 -0.00457 0.00228 0.00000 -0.00086 38 3PY 0.01271 0.00979 -0.00074 0.00000 -0.00004 39 3PZ 0.00000 0.00000 0.00000 0.00156 0.00000 40 4XX -0.00023 -0.00051 0.00013 0.00000 0.00001 41 4YY 0.00194 0.00131 -0.00043 0.00000 -0.00012 42 4ZZ -0.00090 -0.00045 -0.00019 0.00000 0.00002 43 4XY 0.00064 -0.00006 0.00015 0.00000 0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00055 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00079 0.00000 46 4 C 1S 0.00002 0.00000 0.00007 0.00000 0.00000 47 2S -0.00085 0.00000 -0.00213 0.00000 0.00000 48 2PX 0.00000 0.00050 0.00000 0.00000 0.00000 49 2PY -0.00337 0.00000 -0.00519 0.00000 -0.00001 50 2PZ 0.00000 0.00000 0.00000 -0.00014 0.00000 51 3S -0.00243 0.00000 -0.00566 0.00000 -0.00007 52 3PX 0.00000 0.00144 0.00000 0.00000 0.00000 53 3PY -0.00566 0.00000 -0.00501 0.00000 -0.00010 54 3PZ 0.00000 0.00000 0.00000 -0.00010 0.00000 55 4XX -0.00007 0.00000 -0.00010 0.00000 0.00000 56 4YY 0.00027 0.00000 0.00048 0.00000 0.00000 57 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 -0.00007 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 61 5 C 1S 0.00003 0.00000 0.00003 0.00000 0.00000 62 2S -0.00048 0.00010 -0.00025 0.00000 0.00000 63 2PX -0.00036 0.00018 -0.00044 0.00000 0.00000 64 2PY -0.00065 -0.00029 0.00064 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00017 0.00000 66 3S -0.00269 -0.00014 -0.00182 0.00000 -0.00001 67 3PX -0.00014 0.00006 -0.00043 0.00000 0.00001 68 3PY -0.00182 -0.00043 0.00046 0.00000 -0.00006 69 3PZ 0.00000 0.00000 0.00000 -0.00051 0.00000 70 4XX -0.00001 0.00001 -0.00006 0.00000 0.00000 71 4YY 0.00004 -0.00006 0.00008 0.00000 0.00000 72 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 73 4XY -0.00001 0.00001 -0.00005 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00009 -0.00004 0.00000 0.00000 77 2S -0.00037 -0.00172 0.00012 0.00000 0.00000 78 2PX -0.00043 -0.00226 0.00283 0.00000 0.00003 79 2PY -0.00016 -0.00060 0.00005 0.00000 0.00001 80 2PZ 0.00000 0.00000 0.00000 -0.00127 0.00000 81 3S 0.00059 -0.00399 -0.00042 0.00000 0.00011 82 3PX -0.00081 -0.00267 0.00376 0.00000 0.00026 83 3PY -0.00147 -0.00188 0.00005 0.00000 -0.00001 84 3PZ 0.00000 0.00000 0.00000 -0.00239 0.00000 85 4XX 0.00009 0.00030 0.00000 0.00000 0.00000 86 4YY -0.00006 -0.00015 0.00005 0.00000 0.00000 87 4ZZ 0.00001 0.00005 -0.00008 0.00000 0.00000 88 4XY 0.00007 0.00007 0.00001 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00026 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00011 0.00000 91 7 H 1S -0.00383 -0.00152 0.00031 0.00000 0.00004 92 2S -0.01265 -0.00767 -0.00059 0.00000 -0.00007 93 8 H 1S 0.03879 0.01260 0.03155 0.00000 -0.00080 94 2S 0.02428 0.01043 0.03054 0.00000 -0.00121 95 9 H 1S -0.00147 -0.00218 0.00019 -0.00145 0.00004 96 2S -0.00482 -0.00550 -0.00074 -0.00709 0.00037 97 10 H 1S -0.00148 -0.00218 0.00018 -0.00145 0.00004 98 2S -0.00484 -0.00550 -0.00075 -0.00707 0.00038 99 11 H 1S 0.00007 0.00003 0.00016 0.00000 0.00000 100 2S 0.00109 0.00027 0.00221 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 102 2S 0.00014 0.00000 -0.00014 0.00000 0.00000 103 13 H 1S 0.00001 0.00011 -0.00009 -0.00020 0.00000 104 2S 0.00018 0.00119 -0.00049 -0.00190 -0.00001 105 14 H 1S 0.00001 0.00011 -0.00009 -0.00019 0.00000 106 2S 0.00018 0.00119 -0.00049 -0.00189 -0.00001 26 27 28 29 30 26 4YY 0.00134 27 4ZZ 0.00001 0.00092 28 4XY 0.00000 0.00000 0.00167 29 4XZ 0.00000 0.00000 0.00000 0.00082 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00016 31 3 C 1S -0.00006 0.00000 -0.00009 0.00000 0.00000 32 2S 0.00114 -0.00016 0.00141 0.00000 0.00000 33 2PX 0.00175 -0.00020 0.00006 0.00000 0.00000 34 2PY -0.00061 -0.00032 0.00197 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00056 0.00076 36 3S 0.00144 -0.00038 0.00100 0.00000 0.00000 37 3PX 0.00112 -0.00032 -0.00005 0.00000 0.00000 38 3PY -0.00028 -0.00034 0.00026 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00029 0.00041 40 4XX -0.00010 0.00000 0.00001 0.00000 0.00000 41 4YY 0.00012 -0.00002 -0.00013 0.00000 0.00000 42 4ZZ -0.00003 0.00001 0.00001 0.00000 0.00000 43 4XY -0.00009 -0.00003 0.00006 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00004 -0.00005 45 4YZ 0.00000 0.00000 0.00000 -0.00004 -0.00001 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00002 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00013 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00027 0.00001 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.00007 0.00000 0.00000 53 3PY 0.00048 0.00000 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00004 0.00001 -0.00001 0.00000 0.00000 67 3PX -0.00006 0.00000 0.00001 0.00000 0.00000 68 3PY 0.00008 0.00000 -0.00005 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00002 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00006 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00004 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00001 0.00021 0.00000 0.00000 82 3PX 0.00000 -0.00002 0.00024 0.00000 0.00000 83 3PY 0.00010 0.00002 0.00008 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00001 0.00001 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00012 0.00000 0.00000 92 2S 0.00020 0.00010 0.00047 0.00000 0.00000 93 8 H 1S 0.00372 -0.00074 0.00355 0.00000 0.00000 94 2S 0.00371 -0.00084 0.00082 0.00000 0.00000 95 9 H 1S -0.00001 0.00000 0.00003 0.00004 0.00002 96 2S -0.00029 0.00007 0.00003 0.00021 0.00009 97 10 H 1S -0.00001 0.00000 0.00003 0.00004 0.00002 98 2S -0.00029 0.00007 0.00003 0.00021 0.00009 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00002 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00001 0.00000 -0.00001 -0.00001 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00000 -0.00001 -0.00001 0.00000 31 32 33 34 35 31 3 C 1S 2.05035 32 2S -0.01151 0.30542 33 2PX 0.00000 0.00000 0.40070 34 2PY 0.00000 0.00000 0.00000 0.38979 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.40253 36 3S -0.03498 0.22779 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.11401 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09880 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09911 40 4XX -0.00139 -0.00134 0.00000 0.00000 0.00000 41 4YY -0.00117 -0.00470 0.00000 0.00000 0.00000 42 4ZZ -0.00142 0.00007 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00020 -0.00049 -0.00105 0.00000 47 2S -0.00021 0.00520 0.00972 0.02065 0.00000 48 2PX -0.00039 0.00793 0.00304 0.02293 0.00000 49 2PY -0.00100 0.01871 0.02423 0.03551 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00265 51 3S 0.00029 0.00329 0.00737 0.01907 0.00000 52 3PX -0.00020 0.00333 -0.00272 0.01233 0.00000 53 3PY -0.00035 0.01054 0.00370 0.00626 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00057 55 4XX 0.00000 -0.00006 -0.00044 0.00006 0.00000 56 4YY -0.00006 0.00114 0.00175 -0.00061 0.00000 57 4ZZ 0.00000 -0.00016 -0.00020 -0.00032 0.00000 58 4XY -0.00009 0.00141 0.00006 0.00197 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00056 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00076 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00005 -0.00020 -0.00008 0.00000 63 2PX 0.00000 -0.00018 -0.00045 -0.00022 0.00000 64 2PY 0.00000 -0.00004 -0.00008 -0.00005 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 66 3S 0.00000 -0.00037 -0.00043 -0.00016 0.00000 67 3PX 0.00009 -0.00172 -0.00226 -0.00060 0.00000 68 3PY -0.00004 0.00012 0.00283 0.00005 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00127 70 4XX 0.00000 0.00000 0.00003 0.00001 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00002 0.00006 0.00004 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 78 2PX 0.00000 -0.00001 -0.00005 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00002 -0.00042 -0.00185 0.00000 0.00000 82 3PX 0.00005 -0.00066 -0.00283 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 -0.00026 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00005 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00009 0.00026 0.00022 0.00000 93 8 H 1S 0.00000 -0.00013 -0.00002 -0.00057 0.00000 94 2S 0.00018 -0.00267 -0.00036 -0.00938 0.00000 95 9 H 1S -0.00159 0.02679 0.03492 0.00000 0.06076 96 2S -0.00054 0.01011 0.02136 0.00000 0.04120 97 10 H 1S -0.00159 0.02679 0.03510 0.00000 0.06059 98 2S -0.00054 0.01011 0.02148 0.00000 0.04109 99 11 H 1S 0.00000 -0.00013 -0.00002 -0.00057 0.00000 100 2S 0.00018 -0.00267 -0.00036 -0.00938 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00009 0.00026 0.00022 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00001 0.00000 0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00001 0.00000 0.00001 36 37 38 39 40 36 3S 0.30768 37 3PX 0.00000 0.10351 38 3PY 0.00000 0.00000 0.08306 39 3PZ 0.00000 0.00000 0.00000 0.07531 40 4XX -0.00009 0.00000 0.00000 0.00000 0.00057 41 4YY -0.00331 0.00000 0.00000 0.00000 -0.00011 42 4ZZ -0.00038 0.00000 0.00000 0.00000 0.00013 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00011 -0.00070 -0.00131 0.00000 0.00000 47 2S 0.00740 0.01058 0.01514 0.00000 0.00000 48 2PX 0.00609 -0.00249 0.01552 0.00000 -0.00036 49 2PY 0.02882 0.01527 0.00882 0.00000 0.00021 50 2PZ 0.00000 0.00000 0.00000 0.00370 0.00000 51 3S -0.00561 0.00710 0.01271 0.00000 -0.00023 52 3PX 0.00027 -0.00457 0.00979 0.00000 -0.00051 53 3PY 0.01172 0.00228 -0.00074 0.00000 0.00013 54 3PZ 0.00000 0.00000 0.00000 0.00156 0.00000 55 4XX -0.00039 -0.00086 -0.00004 0.00000 0.00001 56 4YY 0.00144 0.00112 -0.00028 0.00000 -0.00010 57 4ZZ -0.00038 -0.00032 -0.00034 0.00000 0.00000 58 4XY 0.00100 -0.00005 0.00026 0.00000 0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00029 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00041 0.00000 61 5 C 1S 0.00001 0.00007 0.00008 0.00000 0.00000 62 2S -0.00080 -0.00231 -0.00126 0.00000 0.00001 63 2PX -0.00148 -0.00176 -0.00279 0.00000 0.00007 64 2PY -0.00197 -0.00187 -0.00047 0.00000 0.00001 65 2PZ 0.00000 0.00000 0.00000 -0.00038 0.00000 66 3S 0.00059 -0.00081 -0.00147 0.00000 0.00009 67 3PX -0.00399 -0.00267 -0.00188 0.00000 0.00030 68 3PY -0.00042 0.00376 0.00005 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00239 0.00000 70 4XX 0.00011 0.00026 -0.00001 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00010 0.00000 0.00000 72 4ZZ 0.00001 -0.00002 0.00002 0.00000 0.00000 73 4XY 0.00021 0.00024 0.00008 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 76 6 C 1S 0.00002 0.00005 0.00000 0.00000 0.00000 77 2S -0.00042 -0.00066 0.00000 0.00000 0.00000 78 2PX -0.00185 -0.00283 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 -0.00026 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00005 0.00000 81 3S -0.00571 -0.00927 0.00000 0.00000 -0.00001 82 3PX -0.00927 -0.01112 0.00000 0.00000 -0.00003 83 3PY 0.00000 0.00000 -0.00114 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00032 0.00000 85 4XX -0.00001 -0.00003 0.00000 0.00000 0.00000 86 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 87 4ZZ 0.00003 0.00005 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 -0.00003 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00009 0.00012 0.00017 0.00000 0.00000 92 2S 0.00151 0.00198 0.00213 0.00000 -0.00001 93 8 H 1S -0.00389 -0.00031 -0.00418 0.00000 0.00000 94 2S -0.01529 -0.00116 -0.01652 0.00000 -0.00018 95 9 H 1S 0.02797 0.02548 0.00000 0.03720 0.00048 96 2S 0.00274 0.02348 0.00000 0.03875 0.00083 97 10 H 1S 0.02797 0.02559 0.00000 0.03709 0.00049 98 2S 0.00276 0.02358 0.00000 0.03864 0.00085 99 11 H 1S -0.00389 -0.00031 -0.00418 0.00000 0.00000 100 2S -0.01529 -0.00116 -0.01652 0.00000 -0.00018 101 12 H 1S 0.00009 0.00012 0.00017 0.00000 0.00000 102 2S 0.00151 0.00198 0.00213 0.00000 -0.00001 103 13 H 1S 0.00002 0.00003 0.00000 0.00000 0.00000 104 2S 0.00037 0.00045 0.00000 0.00009 0.00000 105 14 H 1S 0.00002 0.00003 0.00000 0.00000 0.00000 106 2S 0.00037 0.00045 0.00000 0.00009 0.00000 41 42 43 44 45 41 4YY 0.00155 42 4ZZ -0.00025 0.00105 43 4XY 0.00000 0.00000 0.00102 44 4XZ 0.00000 0.00000 0.00000 0.00205 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00052 46 4 C 1S -0.00007 0.00000 -0.00009 0.00000 0.00000 47 2S 0.00139 -0.00032 0.00145 0.00000 0.00000 48 2PX 0.00187 -0.00021 0.00006 0.00000 0.00000 49 2PY -0.00039 -0.00044 0.00200 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00049 0.00091 51 3S 0.00194 -0.00090 0.00064 0.00000 0.00000 52 3PX 0.00131 -0.00045 -0.00006 0.00000 0.00000 53 3PY -0.00043 -0.00019 0.00015 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00055 0.00079 55 4XX -0.00012 0.00002 0.00001 0.00000 0.00000 56 4YY 0.00012 -0.00003 -0.00009 0.00000 0.00000 57 4ZZ -0.00002 0.00001 -0.00003 0.00000 0.00000 58 4XY -0.00013 0.00001 0.00006 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00004 -0.00004 60 4YZ 0.00000 0.00000 0.00000 -0.00005 -0.00001 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00001 0.00000 0.00000 63 2PX -0.00002 0.00000 0.00004 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00002 0.00001 66 3S -0.00006 0.00001 0.00007 0.00000 0.00000 67 3PX -0.00015 0.00005 0.00007 0.00000 0.00000 68 3PY 0.00005 -0.00008 0.00001 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00026 0.00011 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00003 0.00000 0.00000 0.00000 82 3PX -0.00002 0.00005 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00001 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00008 0.00000 -0.00001 0.00000 0.00000 94 2S 0.00056 0.00002 -0.00007 0.00000 0.00000 95 9 H 1S -0.00103 0.00246 0.00000 0.00404 0.00000 96 2S -0.00233 0.00244 0.00000 0.00106 0.00000 97 10 H 1S -0.00103 0.00244 0.00000 0.00404 0.00000 98 2S -0.00232 0.00242 0.00000 0.00106 0.00000 99 11 H 1S 0.00008 0.00000 -0.00001 0.00000 0.00000 100 2S 0.00056 0.00002 -0.00007 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00001 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05301 47 2S -0.01394 0.32711 48 2PX 0.00000 0.00000 0.42304 49 2PY 0.00000 0.00000 0.00000 0.40292 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.33615 51 3S -0.02951 0.20281 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07533 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.06551 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.13447 55 4XX -0.00140 -0.00129 0.00000 0.00000 0.00000 56 4YY -0.00153 0.00035 0.00000 0.00000 0.00000 57 4ZZ -0.00089 -0.01139 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00084 -0.00387 0.00000 0.00000 62 2S -0.00084 0.01461 0.04991 0.00000 0.00000 63 2PX -0.00387 0.04991 0.10423 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00366 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.03846 66 3S -0.00053 0.01503 0.03389 0.00000 0.00000 67 3PX -0.00204 0.02478 0.01405 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00898 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.05598 70 4XX -0.00032 0.00358 0.00164 0.00000 0.00000 71 4YY 0.00000 -0.00079 -0.00176 0.00000 0.00000 72 4ZZ 0.00000 -0.00046 -0.00102 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00265 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00285 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00005 -0.00018 -0.00004 0.00000 78 2PX 0.00000 -0.00020 -0.00045 -0.00008 0.00000 79 2PY 0.00000 -0.00008 -0.00022 -0.00005 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 81 3S 0.00001 -0.00080 -0.00148 -0.00197 0.00000 82 3PX 0.00007 -0.00231 -0.00176 -0.00187 0.00000 83 3PY 0.00008 -0.00126 -0.00279 -0.00047 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00038 85 4XX 0.00000 0.00001 0.00007 0.00001 0.00000 86 4YY 0.00000 0.00000 -0.00002 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00001 0.00004 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00001 0.00000 0.00001 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00008 0.00002 0.00032 0.00000 95 9 H 1S 0.00000 -0.00015 -0.00027 -0.00017 -0.00005 96 2S 0.00016 -0.00248 -0.00338 -0.00227 -0.00188 97 10 H 1S 0.00000 -0.00015 -0.00027 -0.00017 -0.00005 98 2S 0.00016 -0.00248 -0.00339 -0.00227 -0.00187 99 11 H 1S -0.00196 0.03118 0.02449 0.07374 0.00000 100 2S -0.00118 0.01263 0.01515 0.05017 0.00000 101 12 H 1S 0.00000 -0.00026 -0.00066 -0.00015 0.00000 102 2S 0.00026 -0.00350 -0.00818 -0.00254 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00011 0.00031 0.00002 -0.00025 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00011 0.00031 0.00002 -0.00025 51 52 53 54 55 51 3S 0.20724 52 3PX 0.00000 0.04622 53 3PY 0.00000 0.00000 0.03971 54 3PZ 0.00000 0.00000 0.00000 0.16763 55 4XX -0.00046 0.00000 0.00000 0.00000 0.00082 56 4YY 0.00097 0.00000 0.00000 0.00000 -0.00017 57 4ZZ -0.00713 0.00000 0.00000 0.00000 0.00006 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.00053 -0.00204 0.00000 0.00000 -0.00032 62 2S 0.01503 0.02478 0.00000 0.00000 0.00358 63 2PX 0.03389 0.01405 0.00000 0.00000 0.00164 64 2PY 0.00000 0.00000 0.00898 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.05598 0.00000 66 3S 0.01199 0.01993 0.00000 0.00000 0.00284 67 3PX 0.01993 0.00104 0.00000 0.00000 0.00023 68 3PY 0.00000 0.00000 0.00819 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.09504 0.00000 70 4XX 0.00284 0.00023 0.00000 0.00000 -0.00005 71 4YY -0.00182 -0.00150 0.00000 0.00000 -0.00001 72 4ZZ -0.00076 -0.00072 0.00000 0.00000 -0.00007 73 4XY 0.00000 0.00000 0.00053 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00178 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00009 -0.00004 0.00000 0.00000 77 2S -0.00037 -0.00172 0.00012 0.00000 0.00000 78 2PX -0.00043 -0.00226 0.00283 0.00000 0.00003 79 2PY -0.00016 -0.00060 0.00005 0.00000 0.00001 80 2PZ 0.00000 0.00000 0.00000 -0.00127 0.00000 81 3S 0.00059 -0.00399 -0.00042 0.00000 0.00011 82 3PX -0.00081 -0.00267 0.00376 0.00000 0.00026 83 3PY -0.00147 -0.00188 0.00005 0.00000 -0.00001 84 3PZ 0.00000 0.00000 0.00000 -0.00239 0.00000 85 4XX 0.00009 0.00030 0.00000 0.00000 0.00000 86 4YY -0.00006 -0.00015 0.00005 0.00000 0.00000 87 4ZZ 0.00001 0.00005 -0.00008 0.00000 0.00000 88 4XY 0.00007 0.00007 0.00001 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00026 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00011 0.00000 91 7 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 92 2S 0.00014 0.00000 -0.00014 0.00000 0.00000 93 8 H 1S 0.00007 0.00003 0.00016 0.00000 0.00000 94 2S 0.00109 0.00027 0.00221 0.00000 0.00000 95 9 H 1S -0.00147 -0.00218 0.00019 -0.00145 0.00004 96 2S -0.00482 -0.00550 -0.00074 -0.00709 0.00037 97 10 H 1S -0.00148 -0.00218 0.00018 -0.00145 0.00004 98 2S -0.00484 -0.00550 -0.00075 -0.00707 0.00038 99 11 H 1S 0.03879 0.01260 0.03155 0.00000 -0.00080 100 2S 0.02428 0.01043 0.03054 0.00000 -0.00121 101 12 H 1S -0.00383 -0.00152 0.00031 0.00000 0.00004 102 2S -0.01265 -0.00767 -0.00059 0.00000 -0.00007 103 13 H 1S 0.00001 0.00011 -0.00009 -0.00020 0.00000 104 2S 0.00018 0.00119 -0.00049 -0.00190 -0.00001 105 14 H 1S 0.00001 0.00011 -0.00009 -0.00019 0.00000 106 2S 0.00018 0.00119 -0.00049 -0.00189 -0.00001 56 57 58 59 60 56 4YY 0.00134 57 4ZZ 0.00001 0.00092 58 4XY 0.00000 0.00000 0.00167 59 4XZ 0.00000 0.00000 0.00000 0.00082 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00016 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00079 -0.00046 0.00000 0.00000 0.00000 63 2PX -0.00176 -0.00102 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00265 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00285 0.00000 66 3S -0.00182 -0.00076 0.00000 0.00000 0.00000 67 3PX -0.00150 -0.00072 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00053 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00178 0.00000 70 4XX -0.00001 -0.00007 0.00000 0.00000 0.00000 71 4YY 0.00004 0.00001 0.00000 0.00000 0.00000 72 4ZZ 0.00001 0.00002 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 -0.00044 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00019 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00002 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00006 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00004 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00001 0.00021 0.00000 0.00000 82 3PX 0.00000 -0.00002 0.00024 0.00000 0.00000 83 3PY 0.00010 0.00002 0.00008 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00001 0.00001 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 0.00000 0.00000 0.00000 0.00000 95 9 H 1S -0.00001 0.00000 0.00003 0.00004 0.00002 96 2S -0.00029 0.00007 0.00003 0.00021 0.00009 97 10 H 1S -0.00001 0.00000 0.00003 0.00004 0.00002 98 2S -0.00029 0.00007 0.00003 0.00021 0.00009 99 11 H 1S 0.00372 -0.00074 0.00355 0.00000 0.00000 100 2S 0.00371 -0.00084 0.00082 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00012 0.00000 0.00000 102 2S 0.00020 0.00010 0.00047 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00001 0.00000 -0.00001 -0.00001 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00000 -0.00001 -0.00001 0.00000 61 62 63 64 65 61 5 C 1S 2.05301 62 2S -0.01394 0.32711 63 2PX 0.00000 0.00000 0.42304 64 2PY 0.00000 0.00000 0.00000 0.40292 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.33615 66 3S -0.02951 0.20281 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.07533 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.06551 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.13447 70 4XX -0.00140 -0.00129 0.00000 0.00000 0.00000 71 4YY -0.00153 0.00035 0.00000 0.00000 0.00000 72 4ZZ -0.00089 -0.01139 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00021 -0.00039 -0.00100 0.00000 77 2S -0.00020 0.00520 0.00793 0.01871 0.00000 78 2PX -0.00049 0.00972 0.00304 0.02423 0.00000 79 2PY -0.00105 0.02065 0.02293 0.03551 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00265 81 3S -0.00011 0.00740 0.00609 0.02882 0.00000 82 3PX -0.00070 0.01058 -0.00249 0.01527 0.00000 83 3PY -0.00131 0.01514 0.01552 0.00882 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00370 85 4XX 0.00000 0.00000 -0.00036 0.00021 0.00000 86 4YY -0.00007 0.00139 0.00187 -0.00039 0.00000 87 4ZZ 0.00000 -0.00032 -0.00021 -0.00044 0.00000 88 4XY -0.00009 0.00145 0.00006 0.00200 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00049 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00091 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00008 0.00002 0.00032 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00001 0.00000 0.00001 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00011 0.00031 0.00002 -0.00025 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00011 0.00031 0.00002 -0.00025 99 11 H 1S 0.00000 -0.00026 -0.00066 -0.00015 0.00000 100 2S 0.00026 -0.00350 -0.00818 -0.00254 0.00000 101 12 H 1S -0.00196 0.03118 0.02449 0.07374 0.00000 102 2S -0.00118 0.01263 0.01515 0.05017 0.00000 103 13 H 1S 0.00000 -0.00015 -0.00027 -0.00017 -0.00005 104 2S 0.00016 -0.00248 -0.00338 -0.00227 -0.00188 105 14 H 1S 0.00000 -0.00015 -0.00027 -0.00017 -0.00005 106 2S 0.00016 -0.00248 -0.00339 -0.00227 -0.00187 66 67 68 69 70 66 3S 0.20724 67 3PX 0.00000 0.04622 68 3PY 0.00000 0.00000 0.03971 69 3PZ 0.00000 0.00000 0.00000 0.16763 70 4XX -0.00046 0.00000 0.00000 0.00000 0.00082 71 4YY 0.00097 0.00000 0.00000 0.00000 -0.00017 72 4ZZ -0.00713 0.00000 0.00000 0.00000 0.00006 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00029 -0.00020 -0.00035 0.00000 0.00000 77 2S 0.00329 0.00333 0.01054 0.00000 -0.00006 78 2PX 0.00737 -0.00272 0.00370 0.00000 -0.00044 79 2PY 0.01907 0.01233 0.00626 0.00000 0.00006 80 2PZ 0.00000 0.00000 0.00000 0.00057 0.00000 81 3S -0.00561 0.00027 0.01172 0.00000 -0.00039 82 3PX 0.00710 -0.00457 0.00228 0.00000 -0.00086 83 3PY 0.01271 0.00979 -0.00074 0.00000 -0.00004 84 3PZ 0.00000 0.00000 0.00000 0.00156 0.00000 85 4XX -0.00023 -0.00051 0.00013 0.00000 0.00001 86 4YY 0.00194 0.00131 -0.00043 0.00000 -0.00012 87 4ZZ -0.00090 -0.00045 -0.00019 0.00000 0.00002 88 4XY 0.00064 -0.00006 0.00015 0.00000 0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00055 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00079 0.00000 91 7 H 1S 0.00007 0.00003 0.00016 0.00000 0.00000 92 2S 0.00109 0.00027 0.00221 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 94 2S 0.00014 0.00000 -0.00014 0.00000 0.00000 95 9 H 1S 0.00001 0.00011 -0.00009 -0.00020 0.00000 96 2S 0.00018 0.00119 -0.00049 -0.00190 -0.00001 97 10 H 1S 0.00001 0.00011 -0.00009 -0.00019 0.00000 98 2S 0.00018 0.00119 -0.00049 -0.00189 -0.00001 99 11 H 1S -0.00383 -0.00152 0.00031 0.00000 0.00004 100 2S -0.01265 -0.00767 -0.00059 0.00000 -0.00007 101 12 H 1S 0.03879 0.01260 0.03155 0.00000 -0.00080 102 2S 0.02428 0.01043 0.03054 0.00000 -0.00121 103 13 H 1S -0.00148 -0.00218 0.00019 -0.00145 0.00004 104 2S -0.00482 -0.00550 -0.00074 -0.00709 0.00037 105 14 H 1S -0.00148 -0.00218 0.00018 -0.00145 0.00004 106 2S -0.00484 -0.00550 -0.00075 -0.00707 0.00038 71 72 73 74 75 71 4YY 0.00134 72 4ZZ 0.00001 0.00092 73 4XY 0.00000 0.00000 0.00167 74 4XZ 0.00000 0.00000 0.00000 0.00082 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00016 76 6 C 1S -0.00006 0.00000 -0.00009 0.00000 0.00000 77 2S 0.00114 -0.00016 0.00141 0.00000 0.00000 78 2PX 0.00175 -0.00020 0.00006 0.00000 0.00000 79 2PY -0.00061 -0.00032 0.00197 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00056 0.00076 81 3S 0.00144 -0.00038 0.00100 0.00000 0.00000 82 3PX 0.00112 -0.00032 -0.00005 0.00000 0.00000 83 3PY -0.00028 -0.00034 0.00026 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00029 0.00041 85 4XX -0.00010 0.00000 0.00001 0.00000 0.00000 86 4YY 0.00012 -0.00002 -0.00013 0.00000 0.00000 87 4ZZ -0.00003 0.00001 0.00001 0.00000 0.00000 88 4XY -0.00009 -0.00003 0.00006 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00004 -0.00005 90 4YZ 0.00000 0.00000 0.00000 -0.00004 -0.00001 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00002 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00001 0.00000 -0.00001 -0.00001 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00001 0.00000 -0.00001 -0.00001 0.00000 99 11 H 1S 0.00000 0.00000 0.00012 0.00000 0.00000 100 2S 0.00020 0.00010 0.00047 0.00000 0.00000 101 12 H 1S 0.00372 -0.00074 0.00355 0.00000 0.00000 102 2S 0.00371 -0.00084 0.00082 0.00000 0.00000 103 13 H 1S -0.00001 0.00000 0.00003 0.00004 0.00002 104 2S -0.00029 0.00007 0.00003 0.00021 0.00009 105 14 H 1S -0.00001 0.00000 0.00003 0.00004 0.00002 106 2S -0.00029 0.00007 0.00003 0.00021 0.00009 76 77 78 79 80 76 6 C 1S 2.05035 77 2S -0.01151 0.30542 78 2PX 0.00000 0.00000 0.40070 79 2PY 0.00000 0.00000 0.00000 0.38979 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.40253 81 3S -0.03498 0.22779 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.11401 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.09880 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.09911 85 4XX -0.00139 -0.00134 0.00000 0.00000 0.00000 86 4YY -0.00117 -0.00470 0.00000 0.00000 0.00000 87 4ZZ -0.00142 0.00007 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00013 -0.00002 -0.00057 0.00000 92 2S 0.00018 -0.00267 -0.00036 -0.00938 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00009 0.00026 0.00022 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00001 0.00000 0.00001 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00001 0.00000 0.00001 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00009 0.00026 0.00022 0.00000 101 12 H 1S 0.00000 -0.00013 -0.00002 -0.00057 0.00000 102 2S 0.00018 -0.00267 -0.00036 -0.00938 0.00000 103 13 H 1S -0.00159 0.02679 0.03492 0.00000 0.06076 104 2S -0.00054 0.01011 0.02136 0.00000 0.04120 105 14 H 1S -0.00159 0.02679 0.03510 0.00000 0.06059 106 2S -0.00054 0.01011 0.02148 0.00000 0.04109 81 82 83 84 85 81 3S 0.30768 82 3PX 0.00000 0.10351 83 3PY 0.00000 0.00000 0.08306 84 3PZ 0.00000 0.00000 0.00000 0.07531 85 4XX -0.00009 0.00000 0.00000 0.00000 0.00057 86 4YY -0.00331 0.00000 0.00000 0.00000 -0.00011 87 4ZZ -0.00038 0.00000 0.00000 0.00000 0.00013 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00389 -0.00031 -0.00418 0.00000 0.00000 92 2S -0.01529 -0.00116 -0.01652 0.00000 -0.00018 93 8 H 1S 0.00009 0.00012 0.00017 0.00000 0.00000 94 2S 0.00151 0.00198 0.00213 0.00000 -0.00001 95 9 H 1S 0.00002 0.00003 0.00000 0.00000 0.00000 96 2S 0.00037 0.00045 0.00000 0.00009 0.00000 97 10 H 1S 0.00002 0.00003 0.00000 0.00000 0.00000 98 2S 0.00037 0.00045 0.00000 0.00009 0.00000 99 11 H 1S 0.00009 0.00012 0.00017 0.00000 0.00000 100 2S 0.00151 0.00198 0.00213 0.00000 -0.00001 101 12 H 1S -0.00389 -0.00031 -0.00418 0.00000 0.00000 102 2S -0.01529 -0.00116 -0.01652 0.00000 -0.00018 103 13 H 1S 0.02797 0.02549 0.00000 0.03720 0.00048 104 2S 0.00274 0.02348 0.00000 0.03875 0.00083 105 14 H 1S 0.02797 0.02559 0.00000 0.03709 0.00049 106 2S 0.00275 0.02358 0.00000 0.03864 0.00085 86 87 88 89 90 86 4YY 0.00155 87 4ZZ -0.00025 0.00105 88 4XY 0.00000 0.00000 0.00102 89 4XZ 0.00000 0.00000 0.00000 0.00205 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00052 91 7 H 1S 0.00008 0.00000 -0.00001 0.00000 0.00000 92 2S 0.00056 0.00002 -0.00007 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00001 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00001 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00008 0.00000 -0.00001 0.00000 0.00000 102 2S 0.00056 0.00002 -0.00007 0.00000 0.00000 103 13 H 1S -0.00103 0.00246 0.00000 0.00404 0.00000 104 2S -0.00233 0.00244 0.00000 0.00106 0.00000 105 14 H 1S -0.00103 0.00244 0.00000 0.00404 0.00000 106 2S -0.00232 0.00242 0.00000 0.00106 0.00000 91 92 93 94 95 91 7 H 1S 0.21724 92 2S 0.11627 0.16502 93 8 H 1S -0.00002 -0.00133 0.21724 94 2S -0.00133 -0.00714 0.11627 0.16502 95 9 H 1S 0.00000 0.00000 0.00000 -0.00015 0.21405 96 2S 0.00000 -0.00016 -0.00023 -0.00019 0.11473 97 10 H 1S 0.00000 0.00000 0.00000 -0.00015 -0.00046 98 2S 0.00000 -0.00016 -0.00023 -0.00020 -0.00865 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00001 0.00000 -0.00013 -0.00015 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00013 0.00000 0.00001 0.00000 103 13 H 1S 0.00000 -0.00015 0.00000 0.00000 0.00000 104 2S -0.00023 -0.00019 0.00000 -0.00016 0.00000 105 14 H 1S 0.00000 -0.00015 0.00000 0.00000 0.00000 106 2S -0.00023 -0.00020 0.00000 -0.00016 0.00000 96 97 98 99 100 96 2S 0.16465 97 10 H 1S -0.00865 0.21406 98 2S -0.02991 0.11473 0.16466 99 11 H 1S -0.00023 0.00000 -0.00023 0.21724 100 2S -0.00019 -0.00015 -0.00020 0.11627 0.16502 101 12 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00133 102 2S -0.00016 0.00000 -0.00016 -0.00133 -0.00714 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00018 0.00000 -0.00006 0.00000 -0.00016 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00006 0.00000 0.00018 0.00000 -0.00016 101 102 103 104 105 101 12 H 1S 0.21724 102 2S 0.11627 0.16502 103 13 H 1S 0.00000 -0.00015 0.21405 104 2S -0.00023 -0.00019 0.11473 0.16465 105 14 H 1S 0.00000 -0.00015 -0.00046 -0.00865 0.21406 106 2S -0.00023 -0.00020 -0.00865 -0.02991 0.11473 106 106 2S 0.16466 Gross orbital populations: 1 1 1 C 1S 1.99187 2 2S 0.70707 3 2PX 0.76664 4 2PY 0.71806 5 2PZ 0.57058 6 3S 0.51509 7 3PX 0.18573 8 3PY 0.20469 9 3PZ 0.43298 10 4XX 0.00253 11 4YY 0.00759 12 4ZZ -0.02446 13 4XY 0.01449 14 4XZ 0.00693 15 4YZ 0.00155 16 2 C 1S 1.99187 17 2S 0.70707 18 2PX 0.76664 19 2PY 0.71806 20 2PZ 0.57058 21 3S 0.51509 22 3PX 0.18573 23 3PY 0.20469 24 3PZ 0.43298 25 4XX 0.00253 26 4YY 0.00759 27 4ZZ -0.02446 28 4XY 0.01449 29 4XZ 0.00693 30 4YZ 0.00155 31 3 C 1S 1.99211 32 2S 0.68077 33 2PX 0.71366 34 2PY 0.70048 35 2PZ 0.71181 36 3S 0.59156 37 3PX 0.33858 38 3PY 0.24758 39 3PZ 0.33304 40 4XX -0.00076 41 4YY -0.00287 42 4ZZ 0.00402 43 4XY 0.00945 44 4XZ 0.01469 45 4YZ 0.00405 46 4 C 1S 1.99187 47 2S 0.70707 48 2PX 0.76664 49 2PY 0.71806 50 2PZ 0.57058 51 3S 0.51509 52 3PX 0.18573 53 3PY 0.20469 54 3PZ 0.43298 55 4XX 0.00253 56 4YY 0.00759 57 4ZZ -0.02446 58 4XY 0.01449 59 4XZ 0.00693 60 4YZ 0.00155 61 5 C 1S 1.99187 62 2S 0.70707 63 2PX 0.76664 64 2PY 0.71806 65 2PZ 0.57058 66 3S 0.51509 67 3PX 0.18573 68 3PY 0.20469 69 3PZ 0.43298 70 4XX 0.00253 71 4YY 0.00759 72 4ZZ -0.02446 73 4XY 0.01449 74 4XZ 0.00693 75 4YZ 0.00155 76 6 C 1S 1.99211 77 2S 0.68077 78 2PX 0.71366 79 2PY 0.70048 80 2PZ 0.71181 81 3S 0.59156 82 3PX 0.33858 83 3PY 0.24758 84 3PZ 0.33304 85 4XX -0.00076 86 4YY -0.00287 87 4ZZ 0.00402 88 4XY 0.00945 89 4XZ 0.01469 90 4YZ 0.00405 91 7 H 1S 0.53350 92 2S 0.34729 93 8 H 1S 0.53350 94 2S 0.34729 95 9 H 1S 0.52568 96 2S 0.32309 97 10 H 1S 0.52570 98 2S 0.32312 99 11 H 1S 0.53350 100 2S 0.34729 101 12 H 1S 0.53350 102 2S 0.34729 103 13 H 1S 0.52568 104 2S 0.32309 105 14 H 1S 0.52570 106 2S 0.32312 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.832436 0.721260 -0.027297 -0.011011 -0.039262 0.368384 2 C 0.721260 4.832434 0.368384 -0.039262 -0.011011 -0.027297 3 C -0.027297 0.368384 5.083588 0.368384 -0.027297 -0.048107 4 C -0.011011 -0.039262 0.368384 4.832435 0.721260 -0.027297 5 C -0.039262 -0.011011 -0.027297 0.721260 4.832435 0.368384 6 C 0.368384 -0.027297 -0.048107 -0.027297 0.368384 5.083588 7 H 0.360621 -0.040119 0.006566 0.000022 0.004239 -0.053892 8 H -0.040119 0.360621 -0.053892 0.004239 0.000022 0.006566 9 H -0.001023 -0.032955 0.356589 -0.032955 -0.001023 0.000988 10 H -0.001001 -0.032950 0.356602 -0.032950 -0.001001 0.000985 11 H 0.000022 0.004239 -0.053892 0.360621 -0.040119 0.006566 12 H 0.004239 0.000022 0.006566 -0.040119 0.360621 -0.053892 13 H -0.032955 -0.001022 0.000988 -0.001022 -0.032955 0.356589 14 H -0.032950 -0.001001 0.000985 -0.001001 -0.032950 0.356602 7 8 9 10 11 12 1 C 0.360621 -0.040119 -0.001023 -0.001001 0.000022 0.004239 2 C -0.040119 0.360621 -0.032955 -0.032950 0.004239 0.000022 3 C 0.006566 -0.053892 0.356589 0.356602 -0.053892 0.006566 4 C 0.000022 0.004239 -0.032955 -0.032950 0.360621 -0.040119 5 C 0.004239 0.000022 -0.001023 -0.001001 -0.040119 0.360621 6 C -0.053892 0.006566 0.000988 0.000985 0.006566 -0.053892 7 H 0.614793 -0.009833 -0.000162 -0.000162 0.000008 -0.000139 8 H -0.009833 0.614793 -0.000572 -0.000588 -0.000139 0.000008 9 H -0.000162 -0.000572 0.608159 -0.047665 -0.000572 -0.000162 10 H -0.000162 -0.000588 -0.047665 0.608178 -0.000588 -0.000162 11 H 0.000008 -0.000139 -0.000572 -0.000588 0.614793 -0.009833 12 H -0.000139 0.000008 -0.000162 -0.000162 -0.009833 0.614793 13 H -0.000572 -0.000162 0.000183 -0.000066 -0.000162 -0.000572 14 H -0.000588 -0.000162 -0.000066 0.000181 -0.000162 -0.000588 13 14 1 C -0.032955 -0.032950 2 C -0.001022 -0.001001 3 C 0.000988 0.000985 4 C -0.001022 -0.001001 5 C -0.032955 -0.032950 6 C 0.356589 0.356602 7 H -0.000572 -0.000588 8 H -0.000162 -0.000162 9 H 0.000183 -0.000066 10 H -0.000066 0.000181 11 H -0.000162 -0.000162 12 H -0.000572 -0.000588 13 H 0.608158 -0.047664 14 H -0.047664 0.608178 Mulliken atomic charges: 1 1 C -0.101344 2 C -0.101343 3 C -0.338170 4 C -0.101344 5 C -0.101344 6 C -0.338170 7 H 0.119218 8 H 0.119218 9 H 0.151235 10 H 0.151187 11 H 0.119218 12 H 0.119218 13 H 0.151235 14 H 0.151188 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.017873 2 C 0.017874 3 C -0.035748 4 C 0.017874 5 C 0.017874 6 C -0.035747 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.005369 2 C 0.005369 3 C 0.121066 4 C 0.005369 5 C 0.005369 6 C 0.121066 7 H -0.011460 8 H -0.011459 9 H -0.054453 10 H -0.054432 11 H -0.011459 12 H -0.011460 13 H -0.054452 14 H -0.054433 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006090 2 C -0.006090 3 C 0.012180 4 C -0.006090 5 C -0.006090 6 C 0.012181 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 518.0014 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0005 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3431 YY= -35.2598 ZZ= -38.5764 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3833 YY= 0.4667 ZZ= -2.8500 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0071 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0023 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0080 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -336.3463 YYYY= -298.5866 ZZZZ= -53.3635 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -103.0719 XXZZ= -62.3650 YYZZ= -68.1121 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.176013307459D+02 E-N=-9.749812640965D+02 KE= 2.310679800020D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.18723 15.88528 2 (A)--O -10.18723 15.88396 3 (A)--O -10.17923 15.87374 4 (A)--O -10.17922 15.87365 5 (A)--O -10.17836 15.88938 6 (A)--O -10.17836 15.88737 7 (A)--O -0.82743 1.42807 8 (A)--O -0.73813 1.42192 9 (A)--O -0.73520 1.61933 10 (A)--O -0.62586 1.46244 11 (A)--O -0.57204 1.36796 12 (A)--O -0.49758 0.93134 13 (A)--O -0.46941 1.32513 14 (A)--O -0.43163 0.89954 15 (A)--O -0.42707 1.33848 16 (A)--O -0.40529 0.96605 17 (A)--O -0.40188 1.25489 18 (A)--O -0.37860 1.21695 19 (A)--O -0.34246 1.41667 20 (A)--O -0.30776 1.34725 21 (A)--O -0.25292 1.11344 22 (A)--O -0.22606 1.13112 23 (A)--V 0.02545 1.30993 24 (A)--V 0.04231 1.32535 25 (A)--V 0.09805 0.92151 26 (A)--V 0.13559 0.94002 27 (A)--V 0.14484 0.96819 28 (A)--V 0.15502 1.13364 29 (A)--V 0.17018 0.93059 30 (A)--V 0.17835 1.30288 31 (A)--V 0.18755 1.16562 32 (A)--V 0.19434 1.04625 33 (A)--V 0.22634 1.53641 34 (A)--V 0.24913 1.67366 35 (A)--V 0.29680 1.44830 36 (A)--V 0.30375 1.45153 37 (A)--V 0.46509 1.91689 38 (A)--V 0.49397 1.53090 39 (A)--V 0.52715 1.90814 40 (A)--V 0.52844 1.98303 41 (A)--V 0.53048 1.95960 42 (A)--V 0.58389 1.88919 43 (A)--V 0.59886 2.02516 44 (A)--V 0.61386 1.96352 45 (A)--V 0.62627 2.43337 46 (A)--V 0.63499 2.63045 47 (A)--V 0.65883 1.78986 48 (A)--V 0.67122 2.28314 49 (A)--V 0.67425 2.35139 50 (A)--V 0.71231 1.94541 51 (A)--V 0.72481 2.16027 52 (A)--V 0.77436 2.83145 53 (A)--V 0.83366 2.18164 54 (A)--V 0.84686 2.45641 55 (A)--V 0.86381 2.81939 56 (A)--V 0.86495 2.39658 57 (A)--V 0.89012 2.26314 58 (A)--V 0.89328 2.26771 59 (A)--V 0.90020 2.75165 60 (A)--V 0.92851 2.63114 61 (A)--V 0.93880 2.65680 62 (A)--V 0.94557 2.54697 63 (A)--V 0.95975 2.59082 64 (A)--V 1.10700 2.24803 65 (A)--V 1.11382 2.25169 66 (A)--V 1.12450 2.24097 67 (A)--V 1.21808 2.46411 68 (A)--V 1.27354 2.39639 69 (A)--V 1.40280 2.32316 70 (A)--V 1.44732 2.56803 71 (A)--V 1.48263 2.65695 72 (A)--V 1.50188 2.63784 73 (A)--V 1.52171 2.68688 74 (A)--V 1.67383 2.84546 75 (A)--V 1.71723 3.09022 76 (A)--V 1.78971 3.00447 77 (A)--V 1.83840 2.96179 78 (A)--V 1.87535 3.18898 79 (A)--V 1.89159 3.06275 80 (A)--V 1.97010 3.37754 81 (A)--V 1.98031 3.48796 82 (A)--V 1.99198 3.42241 83 (A)--V 2.01666 3.20945 84 (A)--V 2.12930 3.36011 85 (A)--V 2.13617 3.31061 86 (A)--V 2.17974 3.53878 87 (A)--V 2.23135 3.80938 88 (A)--V 2.30317 3.65719 89 (A)--V 2.35082 3.70369 90 (A)--V 2.38525 3.71601 91 (A)--V 2.38673 3.63562 92 (A)--V 2.53138 4.15619 93 (A)--V 2.55014 3.90761 94 (A)--V 2.57272 3.84199 95 (A)--V 2.59635 3.99780 96 (A)--V 2.62224 4.24220 97 (A)--V 2.71787 4.74673 98 (A)--V 2.73951 4.63571 99 (A)--V 2.99509 4.73021 100 (A)--V 3.16499 4.98651 101 (A)--V 4.10168 10.17905 102 (A)--V 4.15166 10.17269 103 (A)--V 4.21203 10.25230 104 (A)--V 4.32406 10.08158 105 (A)--V 4.39992 10.33089 106 (A)--V 4.65941 10.45526 Total kinetic energy from orbitals= 2.310679800020D+02 Exact polarizability: 79.944 0.000 57.836 0.000 0.000 33.683 Approx polarizability: 132.064 0.000 72.997 0.000 0.000 49.350 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016120 -0.000001963 -0.000099176 2 6 0.000016244 -0.000001902 0.000098942 3 6 0.000000880 0.000004933 -0.000063751 4 6 -0.000016796 -0.000001756 0.000099026 5 6 -0.000015577 -0.000001866 -0.000098866 6 6 -0.000000849 0.000004034 0.000064118 7 1 0.000008625 0.000002658 -0.000002357 8 1 0.000008329 0.000002836 0.000002240 9 1 -0.000000033 0.000018311 0.000013746 10 1 -0.000000146 -0.000024893 0.000009892 11 1 -0.000008431 0.000002819 0.000002389 12 1 -0.000008532 0.000002667 -0.000002330 13 1 0.000000133 0.000018711 -0.000013695 14 1 0.000000031 -0.000024587 -0.000010179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099176 RMS 0.000034953 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000016( 1) -0.000002( 15) -0.000099( 29) 2 C 0.000016( 2) -0.000002( 16) 0.000099( 30) 3 C 0.000001( 3) 0.000005( 17) -0.000064( 31) 4 C -0.000017( 4) -0.000002( 18) 0.000099( 32) 5 C -0.000016( 5) -0.000002( 19) -0.000099( 33) 6 C -0.000001( 6) 0.000004( 20) 0.000064( 34) 7 H 0.000009( 7) 0.000003( 21) -0.000002( 35) 8 H 0.000008( 8) 0.000003( 22) 0.000002( 36) 9 H 0.000000( 9) 0.000018( 23) 0.000014( 37) 10 H 0.000000( 10) -0.000025( 24) 0.000010( 38) 11 H -0.000008( 11) 0.000003( 25) 0.000002( 39) 12 H -0.000009( 12) 0.000003( 26) -0.000002( 40) 13 H 0.000000( 13) 0.000019( 27) -0.000014( 41) 14 H 0.000000( 14) -0.000025( 28) -0.000010( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000099176 RMS 0.000034953 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.6013307459 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 217.6013307459 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -233.418641606 A.U. after 8 cycles Convg = 0.5661D-08 -V/T = 2.0102 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.36D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 57.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18992 -10.18457 -10.17931 -10.17931 -10.17830 Alpha occ. eigenvalues -- -10.17830 -0.82747 -0.73815 -0.73522 -0.62586 Alpha occ. eigenvalues -- -0.57205 -0.49761 -0.46943 -0.43192 -0.42707 Alpha occ. eigenvalues -- -0.40504 -0.40191 -0.37863 -0.34240 -0.30775 Alpha occ. eigenvalues -- -0.25293 -0.22607 Alpha virt. eigenvalues -- 0.02544 0.04229 0.09761 0.13557 0.14464 Alpha virt. eigenvalues -- 0.15519 0.16938 0.17848 0.18778 0.19516 Alpha virt. eigenvalues -- 0.22632 0.24912 0.29683 0.30377 0.46504 Alpha virt. eigenvalues -- 0.49390 0.52713 0.52848 0.53046 0.58389 Alpha virt. eigenvalues -- 0.59884 0.61361 0.62652 0.63477 0.65909 Alpha virt. eigenvalues -- 0.67123 0.67425 0.71227 0.72475 0.77441 Alpha virt. eigenvalues -- 0.83359 0.84662 0.86235 0.86638 0.89044 Alpha virt. eigenvalues -- 0.89315 0.90004 0.92865 0.93761 0.94663 Alpha virt. eigenvalues -- 0.96002 1.10697 1.11384 1.12450 1.21806 Alpha virt. eigenvalues -- 1.27353 1.40279 1.44732 1.48262 1.50186 Alpha virt. eigenvalues -- 1.52171 1.67382 1.71721 1.78969 1.83839 Alpha virt. eigenvalues -- 1.87533 1.89160 1.97008 1.98032 1.99197 Alpha virt. eigenvalues -- 2.01665 2.12916 2.13629 2.17973 2.23134 Alpha virt. eigenvalues -- 2.30310 2.35081 2.38528 2.38673 2.53137 Alpha virt. eigenvalues -- 2.55012 2.57271 2.59635 2.62223 2.71786 Alpha virt. eigenvalues -- 2.73950 2.99509 3.16498 4.10166 4.15165 Alpha virt. eigenvalues -- 4.21202 4.32405 4.39991 4.65942 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.827985 0.721117 -0.026587 -0.011026 -0.039472 0.369070 2 C 0.721117 4.837208 0.367598 -0.039013 -0.011026 -0.027962 3 C -0.026587 0.367598 5.087339 0.367598 -0.026587 -0.048121 4 C -0.011026 -0.039013 0.367598 4.837209 0.721117 -0.027962 5 C -0.039472 -0.011026 -0.026587 0.721117 4.827984 0.369070 6 C 0.369070 -0.027962 -0.048121 -0.027962 0.369070 5.080369 7 H 0.361817 -0.040648 0.006567 0.000020 0.004226 -0.052361 8 H -0.039575 0.359359 -0.055468 0.004252 0.000024 0.006566 9 H -0.001143 -0.033231 0.354902 -0.033231 -0.001143 0.001021 10 H -0.001120 -0.033226 0.354911 -0.033226 -0.001120 0.001017 11 H 0.000024 0.004252 -0.055468 0.359359 -0.039575 0.006566 12 H 0.004226 0.000020 0.006567 -0.040648 0.361817 -0.052362 13 H -0.032680 -0.000905 0.000957 -0.000905 -0.032680 0.358122 14 H -0.032675 -0.000884 0.000954 -0.000884 -0.032675 0.358139 7 8 9 10 11 12 1 C 0.361817 -0.039575 -0.001143 -0.001120 0.000024 0.004226 2 C -0.040648 0.359359 -0.033231 -0.033226 0.004252 0.000020 3 C 0.006567 -0.055468 0.354902 0.354911 -0.055468 0.006567 4 C 0.000020 0.004252 -0.033231 -0.033226 0.359359 -0.040648 5 C 0.004226 0.000024 -0.001143 -0.001120 -0.039575 0.361817 6 C -0.052361 0.006566 0.001021 0.001017 0.006566 -0.052362 7 H 0.606933 -0.009834 -0.000163 -0.000163 0.000008 -0.000136 8 H -0.009834 0.622777 -0.000498 -0.000515 -0.000141 0.000008 9 H -0.000163 -0.000498 0.620345 -0.049995 -0.000498 -0.000163 10 H -0.000163 -0.000515 -0.049995 0.620381 -0.000515 -0.000163 11 H 0.000008 -0.000141 -0.000498 -0.000515 0.622777 -0.009834 12 H -0.000136 0.000008 -0.000163 -0.000163 -0.009834 0.606933 13 H -0.000642 -0.000161 0.000183 -0.000066 -0.000161 -0.000642 14 H -0.000658 -0.000161 -0.000066 0.000181 -0.000161 -0.000658 13 14 1 C -0.032680 -0.032675 2 C -0.000905 -0.000884 3 C 0.000957 0.000954 4 C -0.000905 -0.000884 5 C -0.032680 -0.032675 6 C 0.358122 0.358139 7 H -0.000642 -0.000658 8 H -0.000161 -0.000161 9 H 0.000183 -0.000066 10 H -0.000066 0.000181 11 H -0.000161 -0.000161 12 H -0.000642 -0.000658 13 H 0.596236 -0.045406 14 H -0.045406 0.596241 Mulliken atomic charges: 1 1 C -0.099961 2 C -0.102660 3 C -0.335161 4 C -0.102660 5 C -0.099960 6 C -0.341172 7 H 0.125034 8 H 0.113368 9 H 0.143681 10 H 0.143621 11 H 0.113368 12 H 0.125034 13 H 0.158752 14 H 0.158716 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.025073 2 C 0.010708 3 C -0.047859 4 C 0.010708 5 C 0.025074 6 C -0.023704 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.013186 2 C -0.002413 3 C 0.133220 4 C -0.002413 5 C 0.013185 6 C 0.108860 7 H -0.006590 8 H -0.016322 9 H -0.064269 10 H -0.064252 11 H -0.016322 12 H -0.006591 13 H -0.044652 14 H -0.044627 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.006595 2 C -0.018735 3 C 0.004699 4 C -0.018735 5 C 0.006595 6 C 0.019581 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 518.0037 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3840 Y= 0.0000 Z= 0.0005 Tot= 0.3840 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3452 YY= -35.2601 ZZ= -38.5771 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3823 YY= 0.4673 ZZ= -2.8496 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0380 YYY= 0.0000 ZZZ= 0.0071 XYY= -0.7672 XXY= 0.0000 XXZ= -0.0023 XZZ= -0.4066 YZZ= 0.0000 YYZ= -0.0080 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -336.3697 YYYY= -298.5928 ZZZZ= -53.3660 XXXY= 0.0000 XXXZ= 0.0004 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -0.0005 ZZZY= 0.0000 XXYY= -103.0765 XXZZ= -62.3701 YYZZ= -68.1126 XXYZ= 0.0000 YYXZ= 0.0004 ZZXY= 0.0000 N-N= 2.176013307459D+02 E-N=-9.749810117248D+02 KE= 2.310679500542D+02 Exact polarizability: 79.942 0.000 57.838 0.000 0.000 33.683 Approx polarizability: 132.067 0.000 73.004 0.000 0.000 49.352 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000249474 0.000123356 -0.000001486 2 6 -0.000021260 -0.000079102 -0.000002348 3 6 -0.000178532 0.000000873 0.000005896 4 6 -0.000021171 0.000078565 -0.000002244 5 6 -0.000249158 -0.000122818 -0.000001428 6 6 -0.000012253 -0.000000854 0.000003081 7 1 0.000015886 0.000150433 0.000002791 8 1 0.000032620 -0.000139886 0.000002725 9 1 0.000187853 -0.000000055 0.000304854 10 1 0.000184582 -0.000000114 -0.000311488 11 1 0.000032768 0.000139775 0.000002688 12 1 0.000015912 -0.000150346 0.000002778 13 1 0.000129091 0.000000109 -0.000253815 14 1 0.000133137 0.000000063 0.000247996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311488 RMS 0.000129714 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.6013307459 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 217.6013307459 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -233.418641606 A.U. after 8 cycles Convg = 0.5661D-08 -V/T = 2.0102 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 57.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18992 -10.18457 -10.17931 -10.17931 -10.17830 Alpha occ. eigenvalues -- -10.17830 -0.82747 -0.73815 -0.73522 -0.62586 Alpha occ. eigenvalues -- -0.57205 -0.49761 -0.46943 -0.43192 -0.42707 Alpha occ. eigenvalues -- -0.40504 -0.40191 -0.37863 -0.34240 -0.30775 Alpha occ. eigenvalues -- -0.25293 -0.22607 Alpha virt. eigenvalues -- 0.02544 0.04229 0.09761 0.13557 0.14464 Alpha virt. eigenvalues -- 0.15519 0.16938 0.17848 0.18778 0.19516 Alpha virt. eigenvalues -- 0.22632 0.24912 0.29683 0.30377 0.46504 Alpha virt. eigenvalues -- 0.49390 0.52713 0.52848 0.53046 0.58389 Alpha virt. eigenvalues -- 0.59884 0.61361 0.62652 0.63477 0.65909 Alpha virt. eigenvalues -- 0.67123 0.67425 0.71227 0.72475 0.77441 Alpha virt. eigenvalues -- 0.83359 0.84662 0.86235 0.86638 0.89044 Alpha virt. eigenvalues -- 0.89315 0.90004 0.92865 0.93761 0.94663 Alpha virt. eigenvalues -- 0.96002 1.10697 1.11384 1.12450 1.21806 Alpha virt. eigenvalues -- 1.27353 1.40279 1.44732 1.48262 1.50186 Alpha virt. eigenvalues -- 1.52171 1.67382 1.71721 1.78969 1.83839 Alpha virt. eigenvalues -- 1.87533 1.89160 1.97008 1.98032 1.99197 Alpha virt. eigenvalues -- 2.01665 2.12916 2.13629 2.17973 2.23134 Alpha virt. eigenvalues -- 2.30310 2.35081 2.38528 2.38673 2.53137 Alpha virt. eigenvalues -- 2.55012 2.57271 2.59635 2.62223 2.71786 Alpha virt. eigenvalues -- 2.73950 2.99509 3.16498 4.10166 4.15165 Alpha virt. eigenvalues -- 4.21202 4.32405 4.39991 4.65942 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.837210 0.721117 -0.027962 -0.011026 -0.039013 0.367598 2 C 0.721117 4.827984 0.369070 -0.039472 -0.011026 -0.026587 3 C -0.027962 0.369070 5.080370 0.369070 -0.027962 -0.048121 4 C -0.011026 -0.039472 0.369070 4.827984 0.721117 -0.026588 5 C -0.039013 -0.011026 -0.027962 0.721117 4.837209 0.367598 6 C 0.367598 -0.026587 -0.048121 -0.026588 0.367598 5.087339 7 H 0.359359 -0.039575 0.006566 0.000024 0.004252 -0.055468 8 H -0.040648 0.361817 -0.052362 0.004226 0.000020 0.006567 9 H -0.000905 -0.032680 0.358122 -0.032680 -0.000905 0.000957 10 H -0.000884 -0.032675 0.358139 -0.032675 -0.000884 0.000954 11 H 0.000020 0.004226 -0.052361 0.361817 -0.040648 0.006567 12 H 0.004252 0.000024 0.006566 -0.039575 0.359359 -0.055468 13 H -0.033231 -0.001142 0.001021 -0.001142 -0.033231 0.354902 14 H -0.033226 -0.001121 0.001017 -0.001121 -0.033226 0.354911 7 8 9 10 11 12 1 C 0.359359 -0.040648 -0.000905 -0.000884 0.000020 0.004252 2 C -0.039575 0.361817 -0.032680 -0.032675 0.004226 0.000024 3 C 0.006566 -0.052362 0.358122 0.358139 -0.052361 0.006566 4 C 0.000024 0.004226 -0.032680 -0.032675 0.361817 -0.039575 5 C 0.004252 0.000020 -0.000905 -0.000884 -0.040648 0.359359 6 C -0.055468 0.006567 0.000957 0.000954 0.006567 -0.055468 7 H 0.622777 -0.009834 -0.000161 -0.000161 0.000008 -0.000141 8 H -0.009834 0.606933 -0.000642 -0.000659 -0.000136 0.000008 9 H -0.000161 -0.000642 0.596236 -0.045406 -0.000642 -0.000161 10 H -0.000161 -0.000659 -0.045406 0.596241 -0.000659 -0.000161 11 H 0.000008 -0.000136 -0.000642 -0.000659 0.606933 -0.009834 12 H -0.000141 0.000008 -0.000161 -0.000161 -0.009834 0.622777 13 H -0.000499 -0.000163 0.000183 -0.000066 -0.000163 -0.000499 14 H -0.000515 -0.000163 -0.000066 0.000181 -0.000163 -0.000515 13 14 1 C -0.033231 -0.033226 2 C -0.001142 -0.001121 3 C 0.001021 0.001017 4 C -0.001142 -0.001121 5 C -0.033231 -0.033226 6 C 0.354902 0.354911 7 H -0.000499 -0.000515 8 H -0.000163 -0.000163 9 H 0.000183 -0.000066 10 H -0.000066 0.000181 11 H -0.000163 -0.000163 12 H -0.000499 -0.000515 13 H 0.620345 -0.049995 14 H -0.049995 0.620380 Mulliken atomic charges: 1 1 C -0.102660 2 C -0.099960 3 C -0.341172 4 C -0.099960 5 C -0.102660 6 C -0.335161 7 H 0.113368 8 H 0.125034 9 H 0.158752 10 H 0.158715 11 H 0.125034 12 H 0.113368 13 H 0.143680 14 H 0.143622 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.010708 2 C 0.025074 3 C -0.023705 4 C 0.025074 5 C 0.010708 6 C -0.047858 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.002413 2 C 0.013185 3 C 0.108860 4 C 0.013185 5 C -0.002413 6 C 0.133220 7 H -0.016322 8 H -0.006590 9 H -0.044653 10 H -0.044626 11 H -0.006590 12 H -0.016322 13 H -0.064268 14 H -0.064253 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.018735 2 C 0.006595 3 C 0.019581 4 C 0.006595 5 C -0.018735 6 C 0.004699 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 518.0037 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3840 Y= 0.0000 Z= 0.0005 Tot= 0.3840 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3452 YY= -35.2601 ZZ= -38.5771 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3823 YY= 0.4673 ZZ= -2.8496 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0380 YYY= 0.0000 ZZZ= 0.0071 XYY= 0.7672 XXY= 0.0000 XXZ= -0.0023 XZZ= 0.4066 YZZ= 0.0000 YYZ= -0.0080 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -336.3697 YYYY= -298.5928 ZZZZ= -53.3660 XXXY= 0.0000 XXXZ= -0.0007 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0006 ZZZY= 0.0000 XXYY= -103.0765 XXZZ= -62.3701 YYZZ= -68.1126 XXYZ= 0.0000 YYXZ= -0.0005 ZZXY= 0.0000 N-N= 2.176013307459D+02 E-N=-9.749810117519D+02 KE= 2.310679500455D+02 Exact polarizability: 79.942 0.000 57.838 0.000 0.000 33.683 Approx polarizability: 132.067 0.000 73.004 0.000 0.000 49.352 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021014 -0.000079232 -0.000002382 2 6 0.000249226 0.000123489 -0.000001429 3 6 0.000012627 0.000000873 0.000003966 4 6 0.000249317 -0.000124026 -0.000001323 5 6 0.000021328 0.000079770 -0.000002325 6 6 0.000178906 -0.000000853 0.000004959 7 1 -0.000032733 -0.000139587 0.000002547 8 1 -0.000015999 0.000150134 0.000002967 9 1 -0.000129034 -0.000000056 -0.000254214 10 1 -0.000133429 -0.000000115 0.000247690 11 1 -0.000015849 -0.000150244 0.000002929 12 1 -0.000032707 0.000139675 0.000002535 13 1 -0.000187799 0.000000108 0.000305257 14 1 -0.000184869 0.000000062 -0.000311175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311175 RMS 0.000129774 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.6013307459 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 217.6013307463 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -233.418602140 A.U. after 8 cycles Convg = 0.2785D-08 -V/T = 2.0102 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.54D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 57.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18724 -10.18724 -10.18207 -10.18120 -10.17641 Alpha occ. eigenvalues -- -10.17554 -0.82750 -0.73816 -0.73520 -0.62585 Alpha occ. eigenvalues -- -0.57210 -0.49768 -0.46939 -0.43165 -0.42709 Alpha occ. eigenvalues -- -0.40530 -0.40183 -0.37866 -0.34241 -0.30768 Alpha occ. eigenvalues -- -0.25315 -0.22584 Alpha virt. eigenvalues -- 0.02506 0.04267 0.09758 0.13549 0.14390 Alpha virt. eigenvalues -- 0.15638 0.17018 0.17608 0.18977 0.19435 Alpha virt. eigenvalues -- 0.22631 0.24917 0.29688 0.30373 0.46505 Alpha virt. eigenvalues -- 0.49386 0.52716 0.52849 0.53037 0.58367 Alpha virt. eigenvalues -- 0.59893 0.61414 0.62617 0.63506 0.65882 Alpha virt. eigenvalues -- 0.66937 0.67608 0.71234 0.72480 0.77433 Alpha virt. eigenvalues -- 0.83366 0.84685 0.86331 0.86476 0.89011 Alpha virt. eigenvalues -- 0.89320 0.90058 0.92856 0.93888 0.94561 Alpha virt. eigenvalues -- 0.95999 1.10700 1.11254 1.12578 1.21805 Alpha virt. eigenvalues -- 1.27353 1.40280 1.44734 1.48247 1.50187 Alpha virt. eigenvalues -- 1.52185 1.67382 1.71720 1.78969 1.83839 Alpha virt. eigenvalues -- 1.87533 1.89157 1.96997 1.98031 1.99211 Alpha virt. eigenvalues -- 2.01662 2.12930 2.13618 2.17974 2.23134 Alpha virt. eigenvalues -- 2.30316 2.35082 2.38524 2.38669 2.53138 Alpha virt. eigenvalues -- 2.55004 2.57274 2.59643 2.62224 2.71780 Alpha virt. eigenvalues -- 2.73953 2.99510 3.16500 4.10156 4.15176 Alpha virt. eigenvalues -- 4.21199 4.32407 4.39992 4.65942 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.829939 0.721040 -0.027845 -0.011017 -0.039257 0.368730 2 C 0.721040 4.829937 0.368730 -0.039257 -0.011016 -0.027845 3 C -0.027845 0.368730 5.083755 0.367910 -0.026767 -0.048107 4 C -0.011017 -0.039257 0.367910 4.835205 0.721535 -0.026767 5 C -0.039257 -0.011016 -0.026767 0.721535 4.835205 0.367910 6 C 0.368730 -0.027845 -0.048107 -0.026767 0.367910 5.083755 7 H 0.362345 -0.038413 0.006506 0.000044 0.004179 -0.053489 8 H -0.038413 0.362346 -0.053489 0.004179 0.000044 0.006506 9 H -0.001037 -0.032647 0.356575 -0.033261 -0.001009 0.000988 10 H -0.001015 -0.032643 0.356588 -0.033255 -0.000987 0.000985 11 H 0.000000 0.004298 -0.054284 0.358696 -0.041880 0.006626 12 H 0.004298 0.000000 0.006626 -0.041880 0.358696 -0.054285 13 H -0.032647 -0.001036 0.000988 -0.001009 -0.033261 0.356575 14 H -0.032644 -0.001016 0.000985 -0.000987 -0.033255 0.356588 7 8 9 10 11 12 1 C 0.362345 -0.038413 -0.001037 -0.001015 0.000000 0.004298 2 C -0.038413 0.362346 -0.032647 -0.032643 0.004298 0.000000 3 C 0.006506 -0.053489 0.356575 0.356588 -0.054284 0.006626 4 C 0.000044 0.004179 -0.033261 -0.033255 0.358696 -0.041880 5 C 0.004179 0.000044 -0.001009 -0.000987 -0.041880 0.358696 6 C -0.053489 0.006506 0.000988 0.000985 0.006626 -0.054285 7 H 0.601581 -0.009525 -0.000160 -0.000160 0.000008 -0.000139 8 H -0.009525 0.601581 -0.000564 -0.000580 -0.000139 0.000008 9 H -0.000160 -0.000564 0.608171 -0.047673 -0.000580 -0.000165 10 H -0.000160 -0.000580 -0.047673 0.608191 -0.000597 -0.000165 11 H 0.000008 -0.000139 -0.000580 -0.000597 0.628354 -0.010154 12 H -0.000139 0.000008 -0.000165 -0.000165 -0.010154 0.628354 13 H -0.000564 -0.000160 0.000183 -0.000066 -0.000165 -0.000580 14 H -0.000580 -0.000160 -0.000066 0.000181 -0.000165 -0.000597 13 14 1 C -0.032647 -0.032644 2 C -0.001036 -0.001016 3 C 0.000988 0.000985 4 C -0.001009 -0.000987 5 C -0.033261 -0.033255 6 C 0.356575 0.356588 7 H -0.000564 -0.000580 8 H -0.000160 -0.000160 9 H 0.000183 -0.000066 10 H -0.000066 0.000181 11 H -0.000165 -0.000165 12 H -0.000580 -0.000597 13 H 0.608171 -0.047673 14 H -0.047673 0.608190 Mulliken atomic charges: 1 1 C -0.102480 2 C -0.102479 3 C -0.338171 4 C -0.100135 5 C -0.100136 6 C -0.338171 7 H 0.128365 8 H 0.128365 9 H 0.151244 10 H 0.151196 11 H 0.109982 12 H 0.109981 13 H 0.151244 14 H 0.151196 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.025885 2 C 0.025886 3 C -0.035732 4 C 0.009846 5 C 0.009846 6 C -0.035731 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.003140 2 C 0.003140 3 C 0.120945 4 C 0.007716 5 C 0.007716 6 C 0.120945 7 H -0.003553 8 H -0.003553 9 H -0.054418 10 H -0.054397 11 H -0.019434 12 H -0.019434 13 H -0.054417 14 H -0.054397 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000413 2 C -0.000413 3 C 0.012131 4 C -0.011717 5 C -0.011718 6 C 0.012131 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 518.0037 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2778 Z= 0.0005 Tot= 0.2778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3434 YY= -35.2624 ZZ= -38.5765 XY= 0.0000 XZ= 0.0000 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3840 YY= 0.4651 ZZ= -2.8491 XY= 0.0000 XZ= 0.0000 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.8271 ZZZ= 0.0071 XYY= 0.0000 XXY= -0.5943 XXZ= -0.0023 XZZ= 0.0000 YZZ= -0.1311 YYZ= -0.0080 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -336.3481 YYYY= -298.6184 ZZZZ= -53.3636 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0001 YYYZ= 0.0015 ZZZX= 0.0001 ZZZY= 0.0001 XXYY= -103.0801 XXZZ= -62.3651 YYZZ= -68.1136 XXYZ= 0.0003 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.176013307463D+02 E-N=-9.749810197844D+02 KE= 2.310679922346D+02 Exact polarizability: 79.942 0.000 57.841 0.000 0.000 33.682 Approx polarizability: 132.073 0.000 73.009 0.000 0.000 49.350 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025320 -0.000242757 -0.000002327 2 6 0.000025112 -0.000242612 -0.000002281 3 6 -0.000061408 -0.000032608 0.000004943 4 6 0.000165058 -0.000285131 -0.000001390 5 6 -0.000164866 -0.000283914 -0.000001481 6 6 0.000061753 -0.000034329 0.000004032 7 1 0.000122299 0.000255107 0.000002935 8 1 -0.000122428 0.000254816 0.000003113 9 1 0.000014342 0.000019459 0.000019781 10 1 0.000010487 0.000019455 -0.000026363 11 1 0.000137421 0.000266678 0.000002530 12 1 -0.000137372 0.000266585 0.000002379 13 1 -0.000014294 0.000019622 0.000020191 14 1 -0.000010783 0.000019630 -0.000026062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285131 RMS 0.000128131 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.6013307459 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 217.6013307456 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -233.418602140 A.U. after 8 cycles Convg = 0.2501D-08 -V/T = 2.0102 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.59D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 57.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18724 -10.18724 -10.18207 -10.18120 -10.17641 Alpha occ. eigenvalues -- -10.17554 -0.82750 -0.73816 -0.73520 -0.62585 Alpha occ. eigenvalues -- -0.57210 -0.49768 -0.46939 -0.43165 -0.42709 Alpha occ. eigenvalues -- -0.40530 -0.40183 -0.37866 -0.34241 -0.30768 Alpha occ. eigenvalues -- -0.25315 -0.22584 Alpha virt. eigenvalues -- 0.02506 0.04267 0.09758 0.13549 0.14390 Alpha virt. eigenvalues -- 0.15638 0.17018 0.17608 0.18977 0.19435 Alpha virt. eigenvalues -- 0.22631 0.24917 0.29688 0.30373 0.46505 Alpha virt. eigenvalues -- 0.49386 0.52716 0.52849 0.53037 0.58367 Alpha virt. eigenvalues -- 0.59893 0.61414 0.62617 0.63506 0.65882 Alpha virt. eigenvalues -- 0.66937 0.67608 0.71234 0.72480 0.77433 Alpha virt. eigenvalues -- 0.83366 0.84685 0.86331 0.86476 0.89011 Alpha virt. eigenvalues -- 0.89320 0.90058 0.92856 0.93888 0.94561 Alpha virt. eigenvalues -- 0.95999 1.10700 1.11254 1.12578 1.21805 Alpha virt. eigenvalues -- 1.27353 1.40280 1.44734 1.48247 1.50187 Alpha virt. eigenvalues -- 1.52185 1.67382 1.71720 1.78969 1.83839 Alpha virt. eigenvalues -- 1.87533 1.89157 1.96997 1.98031 1.99211 Alpha virt. eigenvalues -- 2.01662 2.12930 2.13618 2.17974 2.23134 Alpha virt. eigenvalues -- 2.30316 2.35082 2.38524 2.38669 2.53138 Alpha virt. eigenvalues -- 2.55004 2.57274 2.59643 2.62224 2.71780 Alpha virt. eigenvalues -- 2.73953 2.99510 3.16500 4.10156 4.15176 Alpha virt. eigenvalues -- 4.21199 4.32407 4.39992 4.65942 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.835206 0.721535 -0.026767 -0.011017 -0.039257 0.367910 2 C 0.721535 4.835204 0.367910 -0.039257 -0.011016 -0.026767 3 C -0.026767 0.367910 5.083755 0.368730 -0.027845 -0.048107 4 C -0.011017 -0.039257 0.368730 4.829938 0.721040 -0.027845 5 C -0.039257 -0.011016 -0.027845 0.721040 4.829938 0.368730 6 C 0.367910 -0.026767 -0.048107 -0.027845 0.368730 5.083755 7 H 0.358695 -0.041880 0.006626 0.000000 0.004298 -0.054284 8 H -0.041880 0.358696 -0.054285 0.004298 0.000000 0.006626 9 H -0.001009 -0.033261 0.356575 -0.032647 -0.001037 0.000988 10 H -0.000987 -0.033255 0.356588 -0.032643 -0.001015 0.000985 11 H 0.000044 0.004179 -0.053489 0.362345 -0.038413 0.006506 12 H 0.004179 0.000044 0.006506 -0.038413 0.362345 -0.053489 13 H -0.033261 -0.001009 0.000988 -0.001036 -0.032647 0.356575 14 H -0.033255 -0.000987 0.000985 -0.001016 -0.032643 0.356588 7 8 9 10 11 12 1 C 0.358695 -0.041880 -0.001009 -0.000987 0.000044 0.004179 2 C -0.041880 0.358696 -0.033261 -0.033255 0.004179 0.000044 3 C 0.006626 -0.054285 0.356575 0.356588 -0.053489 0.006506 4 C 0.000000 0.004298 -0.032647 -0.032643 0.362345 -0.038413 5 C 0.004298 0.000000 -0.001037 -0.001015 -0.038413 0.362345 6 C -0.054284 0.006626 0.000988 0.000985 0.006506 -0.053489 7 H 0.628354 -0.010154 -0.000165 -0.000165 0.000008 -0.000139 8 H -0.010154 0.628354 -0.000580 -0.000597 -0.000139 0.000008 9 H -0.000165 -0.000580 0.608171 -0.047673 -0.000564 -0.000160 10 H -0.000165 -0.000597 -0.047673 0.608191 -0.000580 -0.000160 11 H 0.000008 -0.000139 -0.000564 -0.000580 0.601581 -0.009525 12 H -0.000139 0.000008 -0.000160 -0.000160 -0.009525 0.601581 13 H -0.000580 -0.000165 0.000183 -0.000066 -0.000160 -0.000564 14 H -0.000597 -0.000165 -0.000066 0.000181 -0.000160 -0.000580 13 14 1 C -0.033261 -0.033255 2 C -0.001009 -0.000987 3 C 0.000988 0.000985 4 C -0.001036 -0.001016 5 C -0.032647 -0.032643 6 C 0.356575 0.356588 7 H -0.000580 -0.000597 8 H -0.000165 -0.000165 9 H 0.000183 -0.000066 10 H -0.000066 0.000181 11 H -0.000160 -0.000160 12 H -0.000564 -0.000580 13 H 0.608171 -0.047673 14 H -0.047673 0.608191 Mulliken atomic charges: 1 1 C -0.100136 2 C -0.100135 3 C -0.338172 4 C -0.102479 5 C -0.102479 6 C -0.338171 7 H 0.109981 8 H 0.109982 9 H 0.151244 10 H 0.151196 11 H 0.128365 12 H 0.128365 13 H 0.151244 14 H 0.151196 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.009845 2 C 0.009846 3 C -0.035732 4 C 0.025886 5 C 0.025886 6 C -0.035731 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.007716 2 C 0.007716 3 C 0.120945 4 C 0.003140 5 C 0.003139 6 C 0.120945 7 H -0.019434 8 H -0.019434 9 H -0.054418 10 H -0.054397 11 H -0.003553 12 H -0.003553 13 H -0.054417 14 H -0.054397 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.011718 2 C -0.011718 3 C 0.012130 4 C -0.000413 5 C -0.000413 6 C 0.012131 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 518.0037 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.2778 Z= 0.0005 Tot= 0.2778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3434 YY= -35.2624 ZZ= -38.5765 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3840 YY= 0.4651 ZZ= -2.8491 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.8272 ZZZ= 0.0071 XYY= 0.0000 XXY= 0.5943 XXZ= -0.0023 XZZ= 0.0000 YZZ= 0.1311 YYZ= -0.0080 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -336.3481 YYYY= -298.6184 ZZZZ= -53.3636 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0001 YYYZ= -0.0014 ZZZX= 0.0001 ZZZY= -0.0001 XXYY= -103.0801 XXZZ= -62.3651 YYZZ= -68.1136 XXYZ= -0.0003 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.176013307456D+02 E-N=-9.749810196412D+02 KE= 2.310679921933D+02 Exact polarizability: 79.942 0.000 57.841 0.000 0.000 33.682 Approx polarizability: 132.073 0.000 73.009 0.000 0.000 49.350 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165178 0.000284453 -0.000001538 2 6 0.000164966 0.000284595 -0.000001494 3 6 -0.000061407 0.000034347 0.000004942 4 6 0.000025191 0.000242077 -0.000002176 5 6 -0.000025009 0.000243294 -0.000002270 6 6 0.000061756 0.000032628 0.000004032 7 1 -0.000137398 -0.000266498 0.000002391 8 1 0.000137273 -0.000266788 0.000002568 9 1 0.000014343 -0.000019569 0.000019782 10 1 0.000010487 -0.000019683 -0.000026363 11 1 -0.000122275 -0.000254924 0.000003075 12 1 0.000122329 -0.000255021 0.000002922 13 1 -0.000014295 -0.000019404 0.000020191 14 1 -0.000010784 -0.000019506 -0.000026062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284595 RMS 0.000128134 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.6013307459 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 217.6013307459 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -233.418558616 A.U. after 7 cycles Convg = 0.3223D-08 -V/T = 2.0102 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.20D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 57.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18724 -10.18723 -10.17924 -10.17923 -10.17836 Alpha occ. eigenvalues -- -10.17836 -0.82744 -0.73814 -0.73521 -0.62586 Alpha occ. eigenvalues -- -0.57204 -0.49758 -0.46942 -0.43164 -0.42708 Alpha occ. eigenvalues -- -0.40530 -0.40188 -0.37860 -0.34246 -0.30776 Alpha occ. eigenvalues -- -0.25293 -0.22607 Alpha virt. eigenvalues -- 0.02544 0.04230 0.09801 0.13549 0.14484 Alpha virt. eigenvalues -- 0.15479 0.17044 0.17835 0.18742 0.19456 Alpha virt. eigenvalues -- 0.22634 0.24912 0.29679 0.30374 0.46509 Alpha virt. eigenvalues -- 0.49396 0.52699 0.52844 0.53063 0.58388 Alpha virt. eigenvalues -- 0.59873 0.61398 0.62625 0.63498 0.65883 Alpha virt. eigenvalues -- 0.67123 0.67425 0.71230 0.72482 0.77436 Alpha virt. eigenvalues -- 0.83365 0.84683 0.86381 0.86495 0.89001 Alpha virt. eigenvalues -- 0.89329 0.90027 0.92850 0.93883 0.94559 Alpha virt. eigenvalues -- 0.95975 1.10699 1.11382 1.12451 1.21808 Alpha virt. eigenvalues -- 1.27354 1.40280 1.44731 1.48263 1.50188 Alpha virt. eigenvalues -- 1.52171 1.67383 1.71722 1.78970 1.83840 Alpha virt. eigenvalues -- 1.87535 1.89158 1.97009 1.98031 1.99198 Alpha virt. eigenvalues -- 2.01666 2.12929 2.13616 2.17974 2.23134 Alpha virt. eigenvalues -- 2.30316 2.35082 2.38524 2.38672 2.53137 Alpha virt. eigenvalues -- 2.55013 2.57271 2.59635 2.62223 2.71786 Alpha virt. eigenvalues -- 2.73950 2.99509 3.16499 4.10168 4.15166 Alpha virt. eigenvalues -- 4.21202 4.32406 4.39991 4.65941 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.832469 0.721238 -0.027292 -0.011016 -0.039254 0.368376 2 C 0.721238 4.832468 0.368376 -0.039254 -0.011016 -0.027292 3 C -0.027292 0.368376 5.083696 0.368376 -0.027292 -0.048111 4 C -0.011016 -0.039254 0.368376 4.832469 0.721238 -0.027292 5 C -0.039254 -0.011016 -0.027292 0.721238 4.832468 0.368376 6 C 0.368376 -0.027292 -0.048111 -0.027292 0.368376 5.083696 7 H 0.360624 -0.040119 0.006566 0.000022 0.004239 -0.053892 8 H -0.040119 0.360624 -0.053892 0.004239 0.000022 0.006566 9 H -0.000995 -0.033725 0.354621 -0.033725 -0.000994 0.001015 10 H -0.001028 -0.032193 0.358440 -0.032194 -0.001028 0.000959 11 H 0.000022 0.004239 -0.053892 0.360624 -0.040119 0.006566 12 H 0.004239 0.000022 0.006566 -0.040119 0.360624 -0.053892 13 H -0.033725 -0.000994 0.001015 -0.000994 -0.033725 0.354621 14 H -0.032194 -0.001028 0.000959 -0.001028 -0.032194 0.358440 7 8 9 10 11 12 1 C 0.360624 -0.040119 -0.000995 -0.001028 0.000022 0.004239 2 C -0.040119 0.360624 -0.033725 -0.032193 0.004239 0.000022 3 C 0.006566 -0.053892 0.354621 0.358440 -0.053892 0.006566 4 C 0.000022 0.004239 -0.033725 -0.032194 0.360624 -0.040119 5 C 0.004239 0.000022 -0.000994 -0.001028 -0.040119 0.360624 6 C -0.053892 0.006566 0.001015 0.000959 0.006566 -0.053892 7 H 0.614780 -0.009832 -0.000164 -0.000161 0.000008 -0.000139 8 H -0.009832 0.614780 -0.000548 -0.000613 -0.000139 0.000008 9 H -0.000164 -0.000548 0.619166 -0.047661 -0.000548 -0.000164 10 H -0.000161 -0.000613 -0.047661 0.597370 -0.000613 -0.000161 11 H 0.000008 -0.000139 -0.000548 -0.000613 0.614780 -0.009832 12 H -0.000139 0.000008 -0.000164 -0.000161 -0.009832 0.614780 13 H -0.000548 -0.000164 0.000186 -0.000066 -0.000164 -0.000548 14 H -0.000613 -0.000161 -0.000066 0.000178 -0.000161 -0.000613 13 14 1 C -0.033725 -0.032194 2 C -0.000994 -0.001028 3 C 0.001015 0.000959 4 C -0.000994 -0.001028 5 C -0.033725 -0.032194 6 C 0.354621 0.358440 7 H -0.000548 -0.000613 8 H -0.000164 -0.000161 9 H 0.000186 -0.000066 10 H -0.000066 0.000178 11 H -0.000164 -0.000161 12 H -0.000548 -0.000613 13 H 0.619165 -0.047661 14 H -0.047661 0.597370 Mulliken atomic charges: 1 1 C -0.101346 2 C -0.101345 3 C -0.338137 4 C -0.101346 5 C -0.101346 6 C -0.338137 7 H 0.119228 8 H 0.119228 9 H 0.143602 10 H 0.158770 11 H 0.119228 12 H 0.119228 13 H 0.143602 14 H 0.158771 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.017882 2 C 0.017883 3 C -0.035765 4 C 0.017882 5 C 0.017882 6 C -0.035764 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.005378 2 C 0.005378 3 C 0.121019 4 C 0.005378 5 C 0.005378 6 C 0.121019 7 H -0.011443 8 H -0.011443 9 H -0.060744 10 H -0.048145 11 H -0.011443 12 H -0.011443 13 H -0.060743 14 H -0.048146 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006065 2 C -0.006065 3 C 0.012130 4 C -0.006065 5 C -0.006066 6 C 0.012131 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 518.0023 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1612 Tot= 0.1612 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3439 YY= -35.2593 ZZ= -38.5773 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3829 YY= 0.4675 ZZ= -2.8504 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.2854 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5529 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1948 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -336.3555 YYYY= -298.5823 ZZZZ= -53.3669 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -103.0715 XXZZ= -62.3696 YYZZ= -68.1123 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.176013307459D+02 E-N=-9.749811139050D+02 KE= 2.310679579291D+02 Exact polarizability: 79.940 0.000 57.834 0.000 0.000 33.683 Approx polarizability: 132.066 0.000 72.997 0.000 0.000 49.352 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100344 0.000015143 0.000366302 2 6 0.000100070 0.000015260 0.000366348 3 6 -0.000071346 0.000000878 -0.000551815 4 6 0.000100165 -0.000015798 0.000366453 5 6 -0.000100025 -0.000014603 0.000366360 6 6 0.000071743 -0.000000858 -0.000552725 7 1 -0.000002527 0.000008380 -0.000217477 8 1 0.000002424 0.000008076 -0.000217299 9 1 0.000204579 -0.000000056 0.000157190 10 1 -0.000173506 -0.000000115 0.000096795 11 1 0.000002571 -0.000008188 -0.000217338 12 1 -0.000002503 -0.000008290 -0.000217489 13 1 -0.000204519 0.000000109 0.000157578 14 1 0.000173220 0.000000063 0.000097117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000552725 RMS 0.000195159 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.6013307459 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 217.6013307459 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -233.418559408 A.U. after 7 cycles Convg = 0.4942D-08 -V/T = 2.0102 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.30D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 57.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18724 -10.18723 -10.17924 -10.17923 -10.17837 Alpha occ. eigenvalues -- -10.17836 -0.82744 -0.73814 -0.73521 -0.62586 Alpha occ. eigenvalues -- -0.57204 -0.49758 -0.46942 -0.43164 -0.42708 Alpha occ. eigenvalues -- -0.40530 -0.40189 -0.37860 -0.34246 -0.30776 Alpha occ. eigenvalues -- -0.25293 -0.22607 Alpha virt. eigenvalues -- 0.02544 0.04230 0.09801 0.13549 0.14484 Alpha virt. eigenvalues -- 0.15481 0.17043 0.17835 0.18744 0.19455 Alpha virt. eigenvalues -- 0.22634 0.24913 0.29679 0.30374 0.46509 Alpha virt. eigenvalues -- 0.49396 0.52701 0.52843 0.53060 0.58388 Alpha virt. eigenvalues -- 0.59876 0.61396 0.62626 0.63497 0.65883 Alpha virt. eigenvalues -- 0.67122 0.67426 0.71230 0.72482 0.77436 Alpha virt. eigenvalues -- 0.83365 0.84684 0.86381 0.86495 0.89001 Alpha virt. eigenvalues -- 0.89328 0.90028 0.92850 0.93883 0.94560 Alpha virt. eigenvalues -- 0.95975 1.10700 1.11382 1.12451 1.21808 Alpha virt. eigenvalues -- 1.27354 1.40280 1.44733 1.48263 1.50187 Alpha virt. eigenvalues -- 1.52170 1.67382 1.71722 1.78970 1.83840 Alpha virt. eigenvalues -- 1.87535 1.89158 1.97009 1.98031 1.99198 Alpha virt. eigenvalues -- 2.01666 2.12930 2.13616 2.17974 2.23135 Alpha virt. eigenvalues -- 2.30316 2.35082 2.38524 2.38672 2.53137 Alpha virt. eigenvalues -- 2.55013 2.57271 2.59635 2.62223 2.71786 Alpha virt. eigenvalues -- 2.73950 2.99509 3.16499 4.10168 4.15165 Alpha virt. eigenvalues -- 4.21202 4.32406 4.39992 4.65941 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.832478 0.721235 -0.027294 -0.011018 -0.039252 0.368379 2 C 0.721235 4.832478 0.368379 -0.039252 -0.011018 -0.027294 3 C -0.027294 0.368379 5.083678 0.368379 -0.027294 -0.048107 4 C -0.011018 -0.039252 0.368379 4.832478 0.721235 -0.027294 5 C -0.039252 -0.011018 -0.027294 0.721235 4.832477 0.368379 6 C 0.368379 -0.027294 -0.048107 -0.027294 0.368379 5.083678 7 H 0.360621 -0.040122 0.006566 0.000022 0.004239 -0.053891 8 H -0.040122 0.360621 -0.053891 0.004239 0.000022 0.006566 9 H -0.001049 -0.032199 0.358430 -0.032199 -0.001049 0.000962 10 H -0.000972 -0.033720 0.354637 -0.033720 -0.000972 0.001011 11 H 0.000022 0.004239 -0.053891 0.360621 -0.040122 0.006566 12 H 0.004239 0.000022 0.006566 -0.040122 0.360621 -0.053891 13 H -0.032199 -0.001049 0.000962 -0.001049 -0.032199 0.358430 14 H -0.033720 -0.000973 0.001012 -0.000973 -0.033720 0.354637 7 8 9 10 11 12 1 C 0.360621 -0.040122 -0.001049 -0.000972 0.000022 0.004239 2 C -0.040122 0.360621 -0.032199 -0.033720 0.004239 0.000022 3 C 0.006566 -0.053891 0.358430 0.354637 -0.053891 0.006566 4 C 0.000022 0.004239 -0.032199 -0.033720 0.360621 -0.040122 5 C 0.004239 0.000022 -0.001049 -0.000972 -0.040122 0.360621 6 C -0.053891 0.006566 0.000962 0.001011 0.006566 -0.053891 7 H 0.614795 -0.009833 -0.000161 -0.000164 0.000008 -0.000139 8 H -0.009833 0.614795 -0.000597 -0.000565 -0.000139 0.000008 9 H -0.000161 -0.000597 0.597334 -0.047658 -0.000596 -0.000161 10 H -0.000164 -0.000565 -0.047658 0.619169 -0.000565 -0.000164 11 H 0.000008 -0.000139 -0.000596 -0.000565 0.614795 -0.009833 12 H -0.000139 0.000008 -0.000161 -0.000164 -0.009833 0.614795 13 H -0.000597 -0.000161 0.000180 -0.000066 -0.000161 -0.000597 14 H -0.000565 -0.000164 -0.000066 0.000185 -0.000164 -0.000565 13 14 1 C -0.032199 -0.033720 2 C -0.001049 -0.000973 3 C 0.000962 0.001012 4 C -0.001049 -0.000973 5 C -0.032199 -0.033720 6 C 0.358430 0.354637 7 H -0.000597 -0.000565 8 H -0.000161 -0.000164 9 H 0.000180 -0.000066 10 H -0.000066 0.000185 11 H -0.000161 -0.000164 12 H -0.000597 -0.000565 13 H 0.597334 -0.047658 14 H -0.047658 0.619169 Mulliken atomic charges: 1 1 C -0.101349 2 C -0.101349 3 C -0.338133 4 C -0.101349 5 C -0.101348 6 C -0.338133 7 H 0.119218 8 H 0.119219 9 H 0.158829 10 H 0.143564 11 H 0.119219 12 H 0.119218 13 H 0.158828 14 H 0.143565 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.017870 2 C 0.017870 3 C -0.035740 4 C 0.017869 5 C 0.017870 6 C -0.035739 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.005382 2 C 0.005381 3 C 0.121002 4 C 0.005381 5 C 0.005382 6 C 0.121003 7 H -0.011451 8 H -0.011451 9 H -0.048154 10 H -0.060709 11 H -0.011451 12 H -0.011451 13 H -0.048153 14 H -0.060710 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006069 2 C -0.006070 3 C 0.012139 4 C -0.006070 5 C -0.006069 6 C 0.012139 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 518.0024 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1623 Tot= 0.1623 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3441 YY= -35.2598 ZZ= -38.5768 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3828 YY= 0.4671 ZZ= -2.8500 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2996 XYY= 0.0000 XXY= 0.0000 XXZ= 0.5484 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1787 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -336.3588 YYYY= -298.5864 ZZZZ= -53.3649 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -103.0725 XXZZ= -62.3676 YYZZ= -68.1126 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.176013307459D+02 E-N=-9.749811198971D+02 KE= 2.310679564465D+02 Exact polarizability: 79.940 0.000 57.835 0.000 0.000 33.682 Approx polarizability: 132.066 0.000 72.997 0.000 0.000 49.351 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100305 0.000016056 -0.000370173 2 6 0.000099982 0.000016165 -0.000370130 3 6 -0.000071389 0.000000876 0.000561643 4 6 0.000100075 -0.000016703 -0.000370025 5 6 -0.000099987 -0.000015516 -0.000370116 6 6 0.000071819 -0.000000857 0.000560733 7 1 -0.000002709 0.000007984 0.000222808 8 1 0.000002626 0.000007666 0.000222986 9 1 -0.000169505 -0.000000056 -0.000104079 10 1 0.000200854 -0.000000114 -0.000163010 11 1 0.000002774 -0.000007778 0.000222948 12 1 -0.000002684 -0.000007895 0.000222795 13 1 0.000169577 0.000000110 -0.000103691 14 1 -0.000201126 0.000000062 -0.000162689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561643 RMS 0.000197668 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 2.9276437422D-04 Isotropic polarizability= 57.15 Bohr**3. 1 2 3 1 0.799396D+02 2 -0.239438D-05 0.578369D+02 3 -0.178731D-03 0.000000D+00 0.336817D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.5713454130D-07 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 5 D= 5.2237841974D-04 Max difference in off-diagonal hyperpolarizabilities= 5.5018225810D-05 ZYY Final packed hyperpolarizability: K= 1 block: 1 1 0.384154D-04 K= 2 block: 1 2 1 -0.465186D-04 2 -0.826629D-04 0.111755D-04 K= 3 block: 1 2 3 1 -0.789501D-01 2 0.376770D-05 -0.871041D-01 3 0.354403D-04 -0.622826D-05 0.162038D+00 Full mass-weighted force constant matrix: Low frequencies --- -19.5076 -0.0007 0.0007 0.0010 7.3325 17.5453 Low frequencies --- 126.7892 381.9903 405.6275 Diagonal vibrational polarizability: 0.7142932 0.3065883 5.6409906 Diagonal vibrational hyperpolarizability: -0.0000121 -0.0000025 0.0301450 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 126.7892 381.9903 405.6265 Red. masses -- 1.7774 3.1413 1.7992 Frc consts -- 0.0168 0.2701 0.1744 IR Inten -- 0.8671 0.0000 0.0000 Raman Activ -- 0.0000 0.0000 3.7908 Depolar (P) -- 0.5821 0.7500 0.7500 Depolar (U) -- 0.7359 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 0.22 0.00 0.00 -0.13 2 6 0.00 0.00 0.08 0.00 0.00 -0.22 0.00 0.00 0.13 3 6 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 -0.04 4 6 0.00 0.00 0.08 0.00 0.00 0.22 0.00 0.00 0.13 5 6 0.00 0.00 0.08 0.00 0.00 -0.22 0.00 0.00 -0.13 6 6 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.04 7 1 0.00 0.00 0.24 0.00 0.00 0.38 0.00 0.00 -0.20 8 1 0.00 0.00 0.24 0.00 0.00 -0.38 0.00 0.00 0.20 9 1 0.24 0.00 -0.34 0.00 -0.23 0.00 0.32 0.00 -0.30 10 1 -0.24 0.00 -0.34 0.00 0.23 0.00 -0.32 0.00 -0.30 11 1 0.00 0.00 0.24 0.00 0.00 0.38 0.00 0.00 0.20 12 1 0.00 0.00 0.24 0.00 0.00 -0.38 0.00 0.00 -0.20 13 1 -0.24 0.00 -0.34 0.00 0.23 0.00 0.32 0.00 0.30 14 1 0.24 0.00 -0.34 0.00 -0.23 0.00 -0.32 0.00 0.30 4 5 6 A A A Frequencies -- 543.3246 579.2656 636.1889 Red. masses -- 5.7631 6.5757 1.0756 Frc consts -- 1.0024 1.3000 0.2565 IR Inten -- 0.0001 0.0000 52.9821 Raman Activ -- 2.7168 1.4760 0.0000 Depolar (P) -- 0.7208 0.7500 0.7468 Depolar (U) -- 0.8378 0.8571 0.8550 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.24 0.00 0.24 0.23 0.00 0.00 0.00 0.03 2 6 0.02 0.24 0.00 0.24 -0.23 0.00 0.00 0.00 0.03 3 6 0.31 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 0.04 4 6 0.02 -0.24 0.00 -0.24 -0.23 0.00 0.00 0.00 0.03 5 6 -0.02 -0.24 0.00 -0.24 0.23 0.00 0.00 0.00 0.03 6 6 -0.31 0.00 0.00 0.00 0.18 0.00 0.00 0.00 0.04 7 1 0.22 0.11 0.00 0.05 0.34 0.00 0.00 0.00 -0.41 8 1 -0.22 0.11 0.00 0.05 -0.34 0.00 0.00 0.00 -0.41 9 1 0.29 0.00 0.02 0.00 0.08 0.00 0.24 0.00 -0.15 10 1 0.28 0.00 -0.02 0.00 0.08 0.00 -0.24 0.00 -0.15 11 1 -0.22 -0.11 0.00 -0.05 -0.34 0.00 0.00 0.00 -0.41 12 1 0.22 -0.11 0.00 -0.05 0.34 0.00 0.00 0.00 -0.41 13 1 -0.29 0.00 0.02 0.00 -0.08 0.00 -0.24 0.00 -0.15 14 1 -0.28 0.00 -0.02 0.00 -0.08 0.00 0.24 0.00 -0.15 7 8 9 A A A Frequencies -- 723.4624 863.0776 899.2172 Red. masses -- 1.1656 5.2778 2.4376 Frc consts -- 0.3595 2.3163 1.1613 IR Inten -- 0.0000 0.0000 9.0637 Raman Activ -- 26.2051 14.0648 0.0000 Depolar (P) -- 0.7500 0.1053 0.7492 Depolar (U) -- 0.8571 0.1905 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 -0.05 -0.22 0.00 -0.07 0.11 0.00 2 6 0.00 0.00 -0.06 0.05 -0.22 0.00 -0.07 -0.11 0.00 3 6 0.00 0.00 0.00 0.31 0.00 0.00 0.17 0.00 0.00 4 6 0.00 0.00 0.06 0.05 0.22 0.00 -0.07 0.11 0.00 5 6 0.00 0.00 0.06 -0.05 0.22 0.00 -0.07 -0.11 0.00 6 6 0.00 0.00 0.00 -0.31 0.00 0.00 0.17 0.00 0.00 7 1 0.00 0.00 0.47 0.00 -0.26 0.00 -0.35 0.27 0.00 8 1 0.00 0.00 0.47 0.00 -0.26 0.00 -0.35 -0.27 0.00 9 1 0.00 -0.16 0.00 0.29 0.00 0.01 0.15 0.00 0.01 10 1 0.00 0.16 0.00 0.29 0.00 -0.01 0.15 0.00 -0.01 11 1 0.00 0.00 -0.47 0.00 0.26 0.00 -0.35 0.27 0.00 12 1 0.00 0.00 -0.47 0.00 0.26 0.00 -0.35 -0.27 0.00 13 1 0.00 -0.16 0.00 -0.29 0.00 0.01 0.15 0.00 -0.01 14 1 0.00 0.16 0.00 -0.29 0.00 -0.01 0.15 0.00 0.01 10 11 12 A A A Frequencies -- 953.3317 974.8372 977.8899 Red. masses -- 2.2907 6.0555 1.3926 Frc consts -- 1.2266 3.3905 0.7846 IR Inten -- 0.0082 0.2987 0.0014 Raman Activ -- 0.0000 0.0048 1.4617 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.12 0.00 0.14 0.25 0.00 0.00 0.01 0.02 2 6 -0.04 0.12 0.00 0.14 -0.25 0.00 0.00 -0.01 -0.02 3 6 0.00 -0.17 0.00 -0.25 0.00 -0.02 -0.01 0.00 0.13 4 6 0.04 0.12 0.00 0.14 0.25 0.00 0.00 0.01 -0.02 5 6 -0.04 0.12 0.00 0.14 -0.25 0.00 0.00 -0.01 0.02 6 6 0.00 -0.17 0.00 -0.25 0.00 0.02 -0.01 0.00 -0.13 7 1 0.19 0.04 0.00 0.07 0.29 -0.04 0.00 0.01 0.36 8 1 -0.19 0.04 0.00 0.07 -0.29 0.04 0.00 -0.01 -0.36 9 1 0.00 -0.43 0.00 -0.24 0.00 -0.02 0.31 0.00 -0.12 10 1 0.00 -0.43 0.00 -0.17 0.00 0.05 -0.32 0.00 -0.12 11 1 0.19 0.04 0.00 0.07 0.29 0.04 0.00 0.01 -0.36 12 1 -0.19 0.04 0.00 0.07 -0.29 -0.04 0.00 -0.01 0.36 13 1 0.00 -0.43 0.00 -0.24 0.00 0.02 0.31 0.00 0.12 14 1 0.00 -0.43 0.00 -0.17 0.00 -0.05 -0.32 0.00 0.12 13 14 15 A A A Frequencies -- 999.7347 1002.6673 1020.5055 Red. masses -- 1.1886 1.7650 1.5911 Frc consts -- 0.6999 1.0455 0.9763 IR Inten -- 0.0000 17.7665 0.0000 Raman Activ -- 0.0000 0.0000 2.0650 Depolar (P) -- 0.7500 0.1013 0.7500 Depolar (U) -- 0.8571 0.1840 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.00 0.00 0.08 0.00 0.00 0.10 2 6 0.00 0.00 0.06 0.00 0.00 0.08 0.00 0.00 -0.10 3 6 0.00 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 0.07 4 6 0.00 0.00 -0.06 0.00 0.00 0.08 0.00 0.00 -0.10 5 6 0.00 0.00 0.06 0.00 0.00 0.08 0.00 0.00 0.10 6 6 0.00 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 -0.07 7 1 0.00 0.00 0.49 0.00 0.00 -0.28 0.00 0.00 -0.44 8 1 0.00 0.00 -0.49 0.00 0.00 -0.28 0.00 0.00 0.44 9 1 0.00 0.08 0.00 -0.36 0.00 0.15 0.20 0.00 -0.09 10 1 0.00 -0.08 0.00 0.36 0.00 0.15 -0.20 0.00 -0.09 11 1 0.00 0.00 0.49 0.00 0.00 -0.28 0.00 0.00 0.44 12 1 0.00 0.00 -0.49 0.00 0.00 -0.28 0.00 0.00 -0.44 13 1 0.00 -0.08 0.00 0.36 0.00 0.15 0.20 0.00 0.09 14 1 0.00 0.08 0.00 -0.36 0.00 0.15 -0.20 0.00 0.09 16 17 18 A A A Frequencies -- 1052.7341 1189.4417 1224.6817 Red. masses -- 1.5088 1.0221 1.1012 Frc consts -- 0.9852 0.8520 0.9731 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 6.8067 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 0.00 -0.01 -0.01 0.00 0.00 0.00 0.05 2 6 -0.05 -0.06 0.00 0.01 -0.01 0.00 0.00 0.00 -0.05 3 6 0.00 0.11 0.00 0.00 0.02 0.00 0.00 0.00 0.00 4 6 0.05 -0.06 0.00 -0.01 -0.01 0.00 0.00 0.00 0.05 5 6 0.05 0.06 0.00 0.01 -0.01 0.00 0.00 0.00 -0.05 6 6 0.00 -0.11 0.00 0.00 0.02 0.00 0.00 0.00 0.00 7 1 -0.23 0.16 0.00 -0.39 0.21 0.00 0.00 0.00 -0.01 8 1 -0.23 -0.16 0.00 0.39 0.21 0.00 0.00 0.00 0.01 9 1 0.00 0.40 0.00 0.00 -0.23 0.00 0.00 0.50 0.00 10 1 0.00 0.40 0.00 0.00 -0.23 0.00 0.00 -0.50 0.00 11 1 0.23 -0.16 0.00 -0.39 0.21 0.00 0.00 0.00 -0.01 12 1 0.23 0.16 0.00 0.39 0.21 0.00 0.00 0.00 0.01 13 1 0.00 -0.40 0.00 0.00 -0.23 0.00 0.00 -0.50 0.00 14 1 0.00 -0.40 0.00 0.00 -0.23 0.00 0.00 0.50 0.00 19 20 21 A A A Frequencies -- 1232.5593 1238.0439 1379.9433 Red. masses -- 1.0899 1.0727 1.3224 Frc consts -- 0.9756 0.9687 1.4837 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 13.2909 37.4248 3.1255 Depolar (P) -- 0.7500 0.5665 0.7500 Depolar (U) -- 0.8571 0.7233 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 -0.03 0.00 0.00 -0.04 0.01 0.00 2 6 0.00 0.00 -0.04 0.03 0.00 0.00 -0.04 -0.01 0.00 3 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.10 0.00 4 6 0.00 0.00 0.04 0.03 0.00 0.00 0.04 -0.01 0.00 5 6 0.00 0.00 0.04 -0.03 0.00 0.00 0.04 0.01 0.00 6 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.10 0.00 7 1 0.00 0.00 0.10 -0.44 0.23 0.00 0.31 -0.19 0.00 8 1 0.00 0.00 0.10 0.44 0.23 0.00 0.31 0.19 0.00 9 1 0.00 0.49 0.00 0.04 0.00 -0.01 0.00 0.33 0.00 10 1 0.00 -0.49 0.00 0.04 0.00 0.01 0.00 0.33 0.00 11 1 0.00 0.00 -0.10 0.44 -0.23 0.00 -0.31 0.19 0.00 12 1 0.00 0.00 -0.10 -0.44 -0.23 0.00 -0.31 -0.19 0.00 13 1 0.00 0.49 0.00 -0.04 0.00 -0.01 0.00 -0.33 0.00 14 1 0.00 -0.49 0.00 -0.04 0.00 0.01 0.00 -0.33 0.00 22 23 24 A A A Frequencies -- 1401.2754 1418.4211 1455.1582 Red. masses -- 1.7655 2.2599 1.4772 Frc consts -- 2.0426 2.6788 1.8429 IR Inten -- 0.2019 0.0000 0.0186 Raman Activ -- 0.0000 13.0061 0.0000 Depolar (P) -- 0.7500 0.7500 0.7499 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.00 -0.05 0.12 0.00 0.07 -0.07 0.00 2 6 -0.03 -0.04 0.00 -0.05 -0.12 0.00 0.07 0.07 0.00 3 6 0.00 0.17 0.00 0.00 0.15 0.00 -0.05 0.00 0.00 4 6 0.03 -0.04 0.00 0.05 -0.12 0.00 0.07 -0.07 0.00 5 6 -0.03 -0.04 0.00 0.05 0.12 0.00 0.07 0.07 0.00 6 6 0.00 0.17 0.00 0.00 -0.15 0.00 -0.05 0.00 0.00 7 1 0.22 -0.15 0.00 0.37 -0.12 0.00 -0.44 0.21 0.00 8 1 -0.22 -0.15 0.00 0.37 0.12 0.00 -0.44 -0.21 0.00 9 1 0.00 -0.40 0.00 0.00 -0.26 0.00 -0.06 0.00 0.01 10 1 0.00 -0.41 0.00 0.00 -0.26 0.00 -0.06 0.00 -0.01 11 1 0.22 -0.15 0.00 -0.37 0.12 0.00 -0.44 0.21 0.00 12 1 -0.22 -0.15 0.00 -0.37 -0.12 0.00 -0.44 -0.21 0.00 13 1 0.00 -0.40 0.00 0.00 0.26 0.00 -0.06 0.00 -0.01 14 1 0.00 -0.41 0.00 0.00 0.26 0.00 -0.06 0.00 0.01 25 26 27 A A A Frequencies -- 1500.7270 1504.2355 1727.1958 Red. masses -- 1.1014 1.0772 6.3183 Frc consts -- 1.4615 1.4361 11.1053 IR Inten -- 0.0000 2.4515 6.1855 Raman Activ -- 84.2219 0.0001 0.0000 Depolar (P) -- 0.4913 0.7492 0.7500 Depolar (U) -- 0.6589 0.8566 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.34 -0.05 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.34 -0.05 0.00 3 6 -0.06 0.00 0.00 0.06 0.00 0.00 0.00 0.01 0.00 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.34 -0.05 0.00 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.34 -0.05 0.00 6 6 0.06 0.00 0.00 0.06 0.00 0.00 0.00 0.01 0.00 7 1 0.02 -0.02 0.00 0.02 0.00 0.00 -0.09 0.25 0.00 8 1 -0.02 -0.02 0.00 0.02 0.00 0.00 0.09 0.25 0.00 9 1 0.38 0.00 -0.32 -0.38 0.00 0.32 0.00 0.24 0.00 10 1 0.38 0.00 0.32 -0.38 0.00 -0.32 0.00 0.24 0.00 11 1 -0.02 0.02 0.00 0.02 0.00 0.00 -0.09 0.25 0.00 12 1 0.02 0.02 0.00 0.02 0.00 0.00 0.09 0.25 0.00 13 1 -0.38 0.00 -0.32 -0.38 0.00 -0.32 0.00 0.24 0.00 14 1 -0.38 0.00 0.32 -0.38 0.00 0.32 0.00 0.24 0.00 28 29 30 A A A Frequencies -- 1772.5635 2987.8064 2988.8883 Red. masses -- 6.2270 1.0594 1.0603 Frc consts -- 11.5274 5.5720 5.5809 IR Inten -- 0.0000 0.0211 104.6294 Raman Activ -- 17.9087 400.7888 0.0802 Depolar (P) -- 0.0920 0.1283 0.7455 Depolar (U) -- 0.1684 0.2274 0.8542 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.34 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.08 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 4 6 -0.34 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.34 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.08 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 7 1 -0.14 0.28 0.00 0.02 0.02 0.00 0.01 0.01 0.00 8 1 0.14 0.28 0.00 -0.02 0.02 0.00 0.01 -0.01 0.00 9 1 0.17 0.00 -0.08 0.30 0.00 0.41 -0.30 0.00 -0.41 10 1 0.17 0.00 0.08 0.29 0.00 -0.40 -0.29 0.00 0.40 11 1 0.14 -0.28 0.00 -0.02 -0.02 0.00 0.01 0.01 0.00 12 1 -0.14 -0.28 0.00 0.02 -0.02 0.00 0.01 -0.01 0.00 13 1 -0.17 0.00 -0.08 -0.29 0.00 0.41 -0.30 0.00 0.41 14 1 -0.17 0.00 0.08 -0.29 0.00 -0.40 -0.29 0.00 -0.40 31 32 33 A A A Frequencies -- 2995.2041 2996.1462 3153.1033 Red. masses -- 1.0994 1.0995 1.0836 Frc consts -- 5.8111 5.8152 6.3473 IR Inten -- 63.6451 0.0316 0.0090 Raman Activ -- 0.1210 269.9528 145.2259 Depolar (P) -- 0.1444 0.7500 0.7500 Depolar (U) -- 0.2523 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 3 6 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 6 6 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.25 -0.44 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.25 0.44 0.00 9 1 -0.31 0.00 -0.38 0.31 0.00 0.38 0.00 0.00 0.00 10 1 0.32 0.00 -0.40 -0.32 0.00 0.39 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.24 0.42 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.24 -0.42 0.00 13 1 0.31 0.00 -0.38 0.31 0.00 -0.38 0.00 0.00 0.00 14 1 -0.32 0.00 -0.39 -0.32 0.00 -0.40 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3153.1107 3174.7507 3177.2396 Red. masses -- 1.0846 1.0961 1.0974 Frc consts -- 6.3530 6.5093 6.5272 IR Inten -- 21.9599 92.8008 0.0000 Raman Activ -- 0.0595 0.0001 335.4721 Depolar (P) -- 0.7500 0.7400 0.1518 Depolar (U) -- 0.8571 0.8505 0.2636 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 0.03 0.04 0.00 -0.03 -0.04 0.00 2 6 -0.02 0.04 0.00 -0.03 0.04 0.00 0.03 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.04 0.00 0.03 0.04 0.00 0.03 0.04 0.00 5 6 -0.02 0.04 0.00 -0.03 0.04 0.00 -0.03 0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.24 0.42 0.00 -0.25 -0.43 0.00 0.25 0.43 0.00 8 1 0.24 -0.42 0.00 0.25 -0.43 0.00 -0.25 0.43 0.00 9 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 -0.02 10 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 11 1 0.25 0.44 0.00 -0.25 -0.43 0.00 -0.25 -0.43 0.00 12 1 0.25 -0.44 0.00 0.25 -0.43 0.00 0.25 -0.43 0.00 13 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 -0.02 14 1 0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.00 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 350.72546 369.52815 698.42068 X 1.00000 0.00001 0.00000 Y -0.00001 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24696 0.23439 0.12401 Rotational constants (GHZ): 5.14574 4.88391 2.58403 Zero-point vibrational energy 321862.1 (Joules/Mol) 76.92688 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 182.42 549.60 583.61 781.72 833.43 (Kelvin) 915.33 1040.90 1241.77 1293.77 1371.63 1402.57 1406.96 1438.39 1442.61 1468.28 1514.65 1711.34 1762.04 1773.38 1781.27 1985.43 2016.12 2040.79 2093.65 2159.21 2164.26 2485.05 2550.32 4298.78 4300.34 4309.43 4310.78 4536.61 4536.62 4567.75 4571.33 Zero-point correction= 0.122591 (Hartree/Particle) Thermal correction to Energy= 0.127831 Thermal correction to Enthalpy= 0.128775 Thermal correction to Gibbs Free Energy= 0.094107 Sum of electronic and zero-point Energies= -233.295908 Sum of electronic and thermal Energies= -233.290668 Sum of electronic and thermal Enthalpies= -233.289723 Sum of electronic and thermal Free Energies= -233.324392 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.215 19.932 72.965 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 26.007 Vibrational 78.438 13.970 7.903 Vibration 1 0.611 1.926 2.994 Vibration 2 0.751 1.509 1.031 Vibration 3 0.771 1.458 0.942 Vibration 4 0.898 1.154 0.558 Vibration 5 0.936 1.076 0.487 Q Log10(Q) Ln(Q) Total Bot 0.517388D-43 -43.286183 -99.670121 Total V=0 0.126342D+14 13.101549 30.167432 Vib (Bot) 0.170610D-55 -55.767995 -128.410555 Vib (Bot) 1 0.160919D+01 0.206607 0.475729 Vib (Bot) 2 0.472665D+00 -0.325446 -0.749367 Vib (Bot) 3 0.437593D+00 -0.358930 -0.826466 Vib (Bot) 4 0.290685D+00 -0.536577 -1.235515 Vib (Bot) 5 0.263254D+00 -0.579624 -1.334634 Vib (V=0) 0.416617D+01 0.619737 1.426997 Vib (V=0) 1 0.218508D+01 0.339467 0.781651 Vib (V=0) 2 0.118805D+01 0.074835 0.172313 Vib (V=0) 3 0.116445D+01 0.066119 0.152245 Vib (V=0) 4 0.107836D+01 0.032763 0.075439 Vib (V=0) 5 0.106507D+01 0.027378 0.063040 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.107699D+06 5.032212 11.587097 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016120 -0.000001963 -0.000099176 2 6 0.000016244 -0.000001902 0.000098942 3 6 0.000000880 0.000004933 -0.000063751 4 6 -0.000016796 -0.000001756 0.000099026 5 6 -0.000015577 -0.000001866 -0.000098866 6 6 -0.000000849 0.000004034 0.000064118 7 1 0.000008625 0.000002658 -0.000002357 8 1 0.000008329 0.000002836 0.000002240 9 1 -0.000000033 0.000018311 0.000013746 10 1 -0.000000146 -0.000024893 0.000009892 11 1 -0.000008431 0.000002819 0.000002389 12 1 -0.000008532 0.000002667 -0.000002330 13 1 0.000000133 0.000018711 -0.000013695 14 1 0.000000031 -0.000024587 -0.000010179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099176 RMS 0.000034953 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000016( 1) -0.000002( 15) -0.000099( 29) 2 C 0.000016( 2) -0.000002( 16) 0.000099( 30) 3 C 0.000001( 3) 0.000005( 17) -0.000064( 31) 4 C -0.000017( 4) -0.000002( 18) 0.000099( 32) 5 C -0.000016( 5) -0.000002( 19) -0.000099( 33) 6 C -0.000001( 6) 0.000004( 20) 0.000064( 34) 7 H 0.000009( 7) 0.000003( 21) -0.000002( 35) 8 H 0.000008( 8) 0.000003( 22) 0.000002( 36) 9 H 0.000000( 9) 0.000018( 23) 0.000014( 37) 10 H 0.000000( 10) -0.000025( 24) 0.000010( 38) 11 H -0.000008( 11) 0.000003( 25) 0.000002( 39) 12 H -0.000009( 12) 0.000003( 26) -0.000002( 40) 13 H 0.000000( 13) 0.000019( 27) -0.000014( 41) 14 H 0.000000( 14) -0.000025( 28) -0.000010( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000099176 RMS 0.000034953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00108 0.01183 0.01418 0.02149 0.03011 Eigenvalues --- 0.04565 0.04657 0.04855 0.05317 0.05334 Eigenvalues --- 0.06437 0.06542 0.06590 0.08857 0.10345 Eigenvalues --- 0.10763 0.11176 0.15324 0.17896 0.18988 Eigenvalues --- 0.20982 0.20994 0.22283 0.34484 0.38394 Eigenvalues --- 0.56754 0.60915 0.72360 0.73066 0.76162 Eigenvalues --- 0.79695 0.80623 0.91292 0.95136 1.42749 Eigenvalues --- 1.49657 Angle between quadratic step and forces= 86.35 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000068 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.37189 0.00002 0.00000 0.00004 0.00004 -2.37185 Y1 0.00239 0.00000 0.00000 0.00057 0.00064 0.00302 Z1 -1.26122 -0.00010 0.00000 -0.00007 -0.00007 -1.26128 X2 -2.37203 0.00002 0.00000 0.00005 0.00005 -2.37198 Y2 0.00258 0.00000 0.00000 0.00058 0.00065 0.00323 Z2 1.26096 0.00010 0.00000 0.00007 0.00007 1.26103 X3 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 Y3 0.00110 0.00000 0.00000 -0.00082 -0.00075 0.00035 Z3 2.83585 -0.00006 0.00000 -0.00007 -0.00007 2.83578 X4 2.37189 -0.00002 0.00000 -0.00004 -0.00004 2.37185 Y4 -0.00343 0.00000 0.00000 0.00058 0.00065 -0.00278 Z4 1.26122 0.00010 0.00000 0.00007 0.00007 1.26128 X5 2.37203 -0.00002 0.00000 -0.00004 -0.00004 2.37198 Y5 -0.00363 0.00000 0.00000 0.00057 0.00064 -0.00299 Z5 -1.26096 -0.00010 0.00000 -0.00007 -0.00007 -1.26103 X6 0.00016 0.00000 0.00000 0.00000 0.00000 0.00015 Y6 0.00064 0.00000 0.00000 -0.00082 -0.00076 -0.00011 Z6 -2.83585 0.00006 0.00000 0.00007 0.00007 -2.83578 X7 -4.15949 0.00001 0.00000 0.00011 0.00011 -4.15938 Y7 0.00349 0.00000 0.00000 0.00164 0.00171 0.00521 Z7 -2.28142 0.00000 0.00000 -0.00014 -0.00014 -2.28155 X8 -4.15974 0.00001 0.00000 0.00011 0.00011 -4.15963 Y8 0.00385 0.00000 0.00000 0.00166 0.00173 0.00558 Z8 2.28097 0.00000 0.00000 0.00013 0.00013 2.28110 X9 0.00187 0.00000 0.00000 0.00000 0.00000 0.00186 Y9 1.64802 0.00002 0.00000 -0.00200 -0.00193 1.64609 Z9 4.11407 0.00001 0.00000 0.00156 0.00156 4.11562 X10 -0.00230 0.00000 0.00000 0.00000 0.00000 -0.00231 Y10 -1.64312 -0.00002 0.00000 -0.00213 -0.00206 -1.64518 Z10 4.11746 0.00001 0.00000 -0.00157 -0.00157 4.11589 X11 4.15949 -0.00001 0.00000 -0.00010 -0.00010 4.15938 Y11 -0.00669 0.00000 0.00000 0.00166 0.00173 -0.00496 Z11 2.28142 0.00000 0.00000 0.00014 0.00014 2.28155 X12 4.15973 -0.00001 0.00000 -0.00010 -0.00010 4.15963 Y12 -0.00705 0.00000 0.00000 0.00164 0.00171 -0.00533 Z12 -2.28097 0.00000 0.00000 -0.00014 -0.00014 -2.28110 X13 0.00231 0.00000 0.00000 0.00000 0.00000 0.00231 Y13 1.64733 0.00002 0.00000 -0.00199 -0.00192 1.64542 Z13 -4.11436 -0.00001 0.00000 -0.00153 -0.00153 -4.11589 X14 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 Y14 -1.64381 -0.00002 0.00000 -0.00211 -0.00204 -1.64585 Z14 -4.11717 -0.00001 0.00000 0.00155 0.00155 -4.11562 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.002058 0.001800 NO RMS Displacement 0.000979 0.001200 YES Predicted change in Energy=-4.584346D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H8|PCUSER|16-Dec-2010|0||# B3LYP/6 -31G* POP=FULL GFPRINT FREQ=RAMAN||1,4-Cyclohexadiene||0,1|C,-1.255151 5122,0.0012623559,-0.6674066159|C,-1.2552241106,0.0013665291,0.6672710 803|C,-0.0000813253,0.000584181,1.5006656673|C,1.2551512699,-0.0018143 335,0.6674067405|C,1.2552229147,-0.0019185062,-0.6672710153|C,0.000082 4971,0.0003406553,-1.5006661387|H,-2.2011070271,0.00184935,-1.20727443 42|H,-2.2012369652,0.0020365822,1.20703769|H,0.0009870507,0.872095763, 2.1770708588|H,-0.0012192605,-0.8695024259,2.178865197|H,2.2011048774, -0.0035407201,1.2072747973|H,2.2012352924,-0.0037283904,-1.2070363733| H,0.001222007,0.8717316978,-2.1772251102|H,-0.0009842782,-0.8698671467 ,-2.1787109348||Version=x86-Win32-G03RevB.04|State=1-A|HF=-233.4184989 |RMSD=5.743e-009|RMSF=3.495e-005|Dipole=0.0000003,0.0002098,0.|DipoleD eriv=0.1394737,-0.000188,-0.0535808,-0.0002177,-0.1948768,-0.0001477,- 0.03701,0.000082,0.071511,0.1394635,-0.0001767,0.0535888,-0.0002124,-0 .1948767,0.0001966,0.0370177,-0.000039,0.0715207,0.0177868,0.0003508,- 0.0000024,0.0003508,0.2946664,-0.0005304,-0.000002,-0.0000363,0.050743 6,0.1394721,-0.0006704,-0.0535808,-0.0006347,-0.1948755,0.0003329,-0.0 370106,0.0000549,0.0715111,0.1394628,-0.0006592,0.0535878,-0.0006295,- 0.1948758,-0.0002839,0.0370174,-0.0000119,0.0715205,0.017787,0.0003508 ,-0.000001,0.0003508,0.2946662,0.0004775,-0.0000018,-0.0000053,0.05074 33,-0.1379961,0.0002098,-0.0767583,0.0001729,0.1164861,0.0000223,-0.06 87292,0.0000263,-0.0128684,-0.1380114,0.0002212,0.0767448,0.0001837,0. 116486,-0.0000437,0.0687159,-0.0000466,-0.0128525,-0.0103435,-0.000069 2,-0.0001836,-0.0000666,-0.0691581,-0.1479399,-0.0001216,-0.0989894,-0 .0838586,-0.0103727,-0.0000792,0.0001912,-0.0000818,-0.0687275,0.14796 66,0.0001294,0.0990564,-0.0841959,-0.137995,0.0004236,-0.0767579,0.000 461,0.1164855,0.0001506,-0.0687288,0.0001275,-0.0128682,-0.1380114,0.0 004351,0.0767448,0.0004719,0.1164853,-0.0001721,0.0687158,-0.0001478,- 0.0128527,-0.0103432,-0.0000797,0.0001912,-0.0000824,-0.0691144,0.1479 386,0.0001292,0.0989873,-0.0838991,-0.0103726,-0.0000687,-0.0001837,-0 .0000661,-0.0687707,-0.1479674,-0.0001217,-0.0990581,-0.0841548|Polar= 57.8368233,-0.0306058,33.6817426,-0.0012066,0.0035508,79.9396064|Polar Deriv=2.6522031,-0.0021615,-0.2952688,0.9959066,-0.0056693,3.3260692,- 0.0036618,-0.7146456,0.0008461,-0.0046081,-4.965993,-0.0034971,2.19544 38,-0.0035047,-0.6071745,1.6956636,-0.0012515,-8.4111176,2.6526702,-0. 002342,-0.2953336,-0.9961459,0.006262,3.3249569,-0.0041331,-0.7151899, 0.0023212,0.0049988,4.9659152,-0.0037168,-2.1955023,0.0039108,0.607142 1,1.6944311,-0.0008884,8.4118514,-0.0000452,-0.0018776,0.000215,-0.812 95,-0.008809,0.0004568,0.0021815,0.0003894,-0.0139421,-0.0088064,-7.76 5435,-0.0041466,1.3179973,-0.0070959,-4.2833741,0.0005786,0.0009028,-1 0.757573,-2.6521601,0.0069334,0.2952542,-0.995889,0.0088445,-3.3260601 ,0.0062052,0.7146386,-0.0020605,0.0101054,4.9659827,0.0047083,-2.19543 63,0.0031894,0.6071747,-1.695657,0.0033988,8.4111208,-2.6526799,0.0071 211,0.2953207,0.9961345,-0.0094367,-3.324963,0.0066827,0.7151749,-0.00 35201,-0.0104973,-4.9659045,0.004928,2.195501,-0.0035959,-0.6071437,-1 .6944265,0.0030482,-8.411859,0.0000423,-0.0016734,-0.0002363,0.8129423 ,0.0088066,-0.000465,0.0019044,-0.0004179,-0.0104265,0.0088071,7.76543 64,-0.004869,-1.3180084,0.0070959,4.2833801,-0.0005726,0.0007577,10.75 75584,-8.0167532,0.0043839,-0.250166,-3.8825848,0.0024146,-1.7909547,0 .0023069,-1.7636447,0.002847,0.0024115,-0.4430223,0.0021849,-2.9056156 ,0.002074,-0.1538518,-2.8251518,0.0018747,-3.3998382,-8.0178922,0.0050 057,-0.250184,3.8822171,-0.0026538,-1.7904853,0.0027688,-1.7636884,0.0 030276,-0.0025787,0.442831,0.002584,2.9053635,-0.0022397,0.1538258,-2. 8247876,0.0023242,3.3990397,0.0054708,1.820553,0.0011218,1.6533537,0.0 04332,0.0046841,0.826022,0.0022206,4.6151806,0.004259,5.1442238,3.9262 265,0.334748,0.0021701,2.1208174,0.0041489,3.5590198,8.7718594,-0.0058 361,-1.8174275,-0.0013298,1.6541769,0.0045039,-0.0052587,-0.8242421,-0 .002748,-4.5958959,0.0045762,5.137798,-3.9233771,0.3358678,0.0023496,2 .1177024,-0.0048682,-3.5587823,8.7873263,8.0167194,-0.010203,0.2501759 ,3.8825718,-0.00606,1.7909539,-0.0086044,1.7636514,-0.0065409,-0.00613 5,0.4430298,-0.0019524,2.9056075,-0.004732,0.1538591,2.8251453,-0.0048 32,3.3998377,8.0178795,-0.0108292,0.2501944,-3.8822068,0.0063005,1.790 4846,-0.0090702,1.763703,-0.0067257,0.0063031,-0.4428405,-0.0023521,-2 .9053509,0.0048984,-0.1538316,2.8247808,-0.0052833,-3.3990336,0.005844 6,1.8202474,0.0013437,-1.6536629,-0.0045116,0.0052619,0.8259528,0.0027 631,4.6129836,-0.0045836,-5.1436924,3.9264454,-0.3348885,-0.0023538,-2 .1203856,0.004866,3.5587551,-8.7737374,-0.0054632,-1.8177302,-0.001107 3,-1.6538636,-0.004324,-0.0046807,-0.8243126,-0.0022065,-4.5980944,-0. 0042521,-5.1383292,-3.9231662,-0.335727,-0.0021659,-2.1181404,-0.00415 07,-3.559044,-8.7854348|HyperPolar=-0.0003199,-0.0871034,0.0004198,0.1 620374,-0.0000756,0.0000034,0.0000096,-0.0001466,-0.07895,0.0000575|PG =C01 [X(C6H8)]|NImag=0||0.59394129,-0.00030098,0.14116300,0.05107755,0 .00001606,0.85845013,-0.11612440,0.00004826,0.00301210,0.59395379,0.00 004771,-0.04863620,-0.00004463,-0.00030761,0.14116291,-0.00296386,-0.0 0003529,-0.55945271,-0.05110587,0.00009694,0.85843996,0.00557425,0.000 00199,-0.01235988,-0.18029618,0.00005145,-0.05388204,0.48674667,-0.000 00185,0.00545400,0.00000881,0.00007307,-0.07392490,0.00004774,0.000043 23,0.52090310,-0.02985881,0.00000707,-0.01854780,-0.05262569,0.0000406 1,-0.12700838,-0.00000161,-0.00009393,0.53985459,0.00344550,-0.0000077 7,0.00153179,-0.03460683,0.00006214,0.01210023,-0.18030590,0.00019649, 0.05261875,0.59394030,-0.00000292,-0.00086027,-0.00000583,0.00002917,0 .00142904,-0.00000385,0.00021810,-0.07392532,-0.00009274,-0.00083958,0 .14116431,0.00153180,0.00000146,-0.00375227,-0.01210601,0.00002681,0.0 1929174,0.05387517,-0.00008880,-0.12699629,0.05107835,-0.00003245,0.85 845006,-0.03460691,0.00006000,-0.01210605,0.00344584,-0.00000799,-0.00 153102,0.00556968,0.00000156,0.02986131,-0.11612422,0.00012330,0.00301 175,0.59395253,0.00003132,0.00142904,0.00000685,-0.00000314,-0.0008602 6,0.00000534,-0.00000229,0.00545401,-0.00006860,0.00012276,-0.04863642 ,-0.00004286,-0.00084632,0.14116434,0.01210021,-0.00002381,0.01929174, -0.00153103,-0.00000195,-0.00375261,0.01236246,-0.00002251,-0.01854317 ,-0.00296424,-0.00003709,-0.55945252,-0.05110481,0.00014548,0.85843949 ,-0.18030631,0.00006065,0.05387537,0.00556971,0.00000407,0.01236244,-0 .00272091,-0.00001377,-0.00000013,0.00557426,-0.00000437,-0.01235983,- 0.18029598,0.00020890,-0.05388220,0.48674669,0.00008213,-0.07392494,-0 .00005636,0.00000278,0.00545396,-0.00001243,-0.00001377,-0.01359114,0. 00000774,-0.00000307,0.00545399,0.00001889,0.00018744,-0.07392520,0.00 008019,0.00004324,0.52090396,0.05261897,-0.00004899,-0.12699637,0.0298 6134,-0.00001097,-0.01854313,-0.00000015,-0.00000577,-0.00007520,-0.02 985870,0.00006469,-0.01854775,-0.05262582,0.00008437,-0.12700851,-0.00 000130,0.00009293,0.53985472,-0.26594851,0.00014166,-0.11874524,0.0025 6284,0.00000033,0.00179961,0.00139211,0.00000848,0.00073765,0.00019601 ,0.00000016,0.00048431,-0.00220553,-0.00000051,0.00515813,-0.01878675, 0.00001751,-0.01467810,0.28114143,0.00013764,-0.03699334,0.00007198,-0 .00000295,0.00395199,-0.00000145,0.00001132,0.01314454,-0.00000563,-0. 00000074,-0.00009971,-0.00000098,0.00000529,0.00127523,0.00000102,0.00 001477,0.00184159,0.00000438,-0.00016236,0.02485991,-0.11505943,0.0000 7118,-0.12304509,-0.03143787,0.00001869,-0.01468371,0.00275799,-0.0000 0176,-0.00362470,0.00079418,-0.00000157,-0.00018930,0.00255980,0.00000 025,-0.00279575,0.01627605,-0.00001400,0.01129870,0.12643269,-0.000073 89,0.13123356,0.00255968,0.00000004,-0.00179777,-0.26597395,0.00015989 ,0.11873019,-0.01878673,0.00001989,0.01467488,-0.00220469,-0.00000139, -0.00515808,0.00019614,0.00000008,-0.00048427,0.00139249,0.00000831,-0 .00073712,0.00150778,-0.00000593,0.00008325,0.28116903,0.00000194,0.00 395197,-0.00000151,0.00015534,-0.03699330,-0.00008529,0.00001212,0.001 84163,-0.00000281,0.00000490,0.00127523,-0.00000169,-0.00000085,-0.000 09971,0.00000093,0.00001094,0.01314452,0.00000294,-0.00000597,-0.00772 237,0.00000086,-0.00018178,0.02485985,0.03143966,-0.00002170,-0.014680 45,0.11504450,-0.00008448,-0.12302020,-0.01627935,0.00001551,0.0112985 4,-0.00255974,-0.00000094,-0.00279658,-0.00079414,0.00000155,-0.000189 44,-0.00275746,-0.00000077,-0.00362506,-0.00008318,0.00000050,0.000955 00,-0.12641687,0.00009041,0.13120651,-0.00399948,-0.00026032,0.0003038 8,0.00070858,-0.02267417,-0.01977260,-0.04926323,-0.00018530,-0.000143 68,0.00076617,0.02268291,0.01977650,-0.00399843,0.00027051,-0.00030150 ,-0.00061209,0.00000098,-0.00000025,0.00009523,0.00217657,-0.00082214, 0.00054896,0.00048258,0.00081129,0.05340979,-0.00024735,0.00000063,0.0 0117807,-0.00102849,0.00363959,0.00086460,-0.00018540,-0.20049897,-0.1 1681044,0.00103567,0.00357950,0.00081460,0.00025735,-0.00000068,0.0011 7886,0.00000091,0.00009860,-0.00020148,0.00006326,-0.00023150,0.000016 92,-0.00059277,0.00023098,-0.00030907,0.00020330,0.21929567,-0.0027157 9,-0.00056458,0.00161379,-0.00317960,-0.01366846,-0.01574591,-0.000145 87,-0.11853627,-0.13112051,0.00314674,-0.01367401,-0.01574341,0.002713 74,-0.00057143,0.00161403,-0.00000171,-0.00135124,-0.00063445,-0.00010 357,0.00126169,-0.00062399,-0.00016436,0.00051282,0.00057894,0.0001585 2,0.12908463,0.14842744,-0.00400454,0.00026486,0.00029225,0.00077450,0 .02265047,-0.01981357,-0.04928640,-0.00019728,0.00015251,0.00071203,-0 .02264462,0.01981313,-0.00400609,-0.00025476,-0.00029582,-0.00061711,0 .00000083,0.00000025,0.00009127,-0.00217562,-0.00082358,0.00055322,-0. 00047996,0.00081232,0.00045790,-0.00003272,0.00001921,0.05342697,0.000 25282,-0.00000106,-0.00117358,0.00102323,0.00360208,-0.00085787,-0.000 19718,-0.20004107,0.11698433,-0.00101582,0.00366203,-0.00090817,-0.000 24254,0.00000023,-0.00117286,0.00000090,0.00009948,0.00019748,-0.00006 440,-0.00022738,-0.00001638,0.00059202,0.00023292,0.00030707,-0.000034 41,-0.02603433,0.01564192,0.00021635,0.21879040,-0.00272078,0.00057130 ,0.00161192,-0.00313286,0.01364056,-0.01576606,0.00015468,0.11870010,- 0.13164501,0.00316922,0.01363014,-0.01576357,0.00272161,0.00056437,0.0 0161217,0.00000171,0.00135351,-0.00063124,-0.00010558,-0.00126022,-0.0 0062524,-0.00016524,-0.00051450,0.00058180,-0.00002032,-0.01556283,0.0 1176493,-0.00016879,-0.12925514,0.14898903,0.00019601,-0.00000083,0.00 048431,-0.00220551,0.00001021,0.00515811,-0.01878669,0.00003237,-0.014 67807,-0.26594829,0.00042017,-0.11874549,0.00256287,0.00000348,0.00179 964,0.00139213,0.00002146,0.00073766,0.00005038,-0.00000132,-0.0001817 2,-0.00119857,0.00000082,-0.00104459,0.00054930,0.00059200,0.00016565, 0.00055300,-0.00059286,0.00016393,0.28114112,0.00000010,-0.00009971,-0 .00000029,0.00000392,0.00127521,-0.00001477,0.00004016,0.00184154,0.00 003438,0.00042469,-0.03699392,0.00021550,0.00000159,0.00395196,-0.0000 0606,0.00001884,0.01314451,0.00000108,0.00000010,-0.00041636,0.,0.0000 0260,0.00015351,0.00000251,-0.00048344,0.00023070,0.00051235,0.0004792 0,0.00023321,-0.00051487,-0.00046751,0.02486057,0.00079418,-0.00000046 ,-0.00018930,0.00255979,-0.00000742,-0.00279575,0.01627604,-0.00002573 ,0.01129871,-0.11505969,0.00020698,-0.12304530,-0.03143778,0.00005796, -0.01468368,0.00275798,-0.00000776,-0.00362469,-0.00018172,0.00000057, 0.00021267,0.00104439,-0.00000014,0.00072726,-0.00081208,-0.00030695,0 .00057887,-0.00081154,0.00030907,0.00058173,0.12643289,-0.00022987,0.1 3123373,-0.00220468,0.00000933,-0.00515806,0.00019614,-0.00000090,-0.0 0048427,0.00139252,0.00002130,-0.00073713,0.00255964,0.00000320,-0.001 79772,-0.26597309,0.00043850,0.11872952,-0.01878663,0.00003475,0.01467 482,-0.00119857,0.00000099,0.00104438,0.00005034,-0.00000128,0.0001817 0,0.00008945,-0.00006407,0.00010684,0.00009685,0.00006358,0.00010247,0 .00150775,-0.00001742,0.00008324,0.28116811,0.00000353,0.00127522,0.00 001410,0.,-0.00009971,0.00000025,0.00001846,0.01314450,-0.00000376,0.0 0000647,0.00395199,0.00000311,0.00044251,-0.03699413,-0.00022885,0.000 03751,0.00184156,-0.00003281,0.00000244,0.00015351,-0.00000241,0.00000 013,-0.00041636,0.00000011,-0.00217752,-0.00022582,0.00126119,0.002174 93,-0.00023306,-0.00126024,-0.00001746,-0.00772235,0.00000029,-0.00048 705,0.02486072,-0.00255973,0.00000673,-0.00279658,-0.00079414,0.000000 44,-0.00018944,-0.00275745,0.00000523,-0.00362508,0.03143968,-0.000060 97,-0.01468050,0.11504379,-0.00022030,-0.12301977,-0.01627932,0.000027 25,0.01129854,-0.00104459,0.00000024,0.00072726,0.00018170,-0.00000046 ,0.00021271,0.00082226,0.00001483,-0.00062389,0.00082361,-0.00001846,- 0.00062514,-0.00008318,0.00000107,0.00095499,-0.12641621,0.00024641,0. 13120616,0.00070625,-0.02267223,0.01977820,-0.00399981,-0.00026045,-0. 00030440,-0.00061206,0.00000082,0.00000026,-0.00399824,0.00027053,0.00 030081,0.00076883,0.02267804,-0.01977854,-0.04926341,-0.00019783,0.000 15228,0.00054904,0.00048249,-0.00081137,0.00009513,0.00217682,0.000821 90,0.00053992,-0.00000073,0.00000005,0.00070788,-0.00000095,-0.0000000 2,0.00008955,-0.00217750,-0.00082186,0.00054925,-0.00048325,0.00081215 ,0.05340977,-0.00102781,0.00364179,-0.00086817,-0.00024674,0.00000052, -0.00117781,0.00000089,0.00009889,0.00020136,0.00025700,-0.00000079,-0 .00117855,0.00103519,0.00358175,-0.00081795,-0.00019773,-0.20045839,0. 11682373,-0.00059278,0.00023095,0.00030907,0.00006328,-0.00023172,-0.0 0001699,-0.00000074,-0.00003913,0.00002651,-0.00000095,-0.00004527,-0. 00006476,-0.00006409,-0.00022604,-0.00001492,0.00059194,0.00023068,0.0 0030707,0.00021695,0.21925106,0.00318136,0.01366258,-0.01574552,0.0027 1526,0.00056484,0.00161410,0.00000171,0.00135106,-0.00063464,-0.002714 43,0.00057175,0.00161385,-0.00314492,0.01367304,-0.01574801,0.00015446 ,0.11854948,-0.13116295,0.00016445,-0.00051272,0.00057891,0.00010363,- 0.00126149,-0.00062371,-0.00000002,-0.00002645,0.00026491,-0.00000002, -0.00006490,-0.00035071,-0.00010675,-0.00126146,-0.00062381,-0.0001657 6,-0.00051236,0.00057898,-0.00016857,-0.12909812,0.14847364,0.00077184 ,0.02265535,0.01981155,-0.00400473,0.00026485,-0.00029295,-0.00061714, 0.00000098,-0.00000025,-0.00400575,-0.00025465,0.00029531,0.00071435,- 0.02264658,-0.01980754,-0.04928611,-0.00018476,-0.00014388,0.00055327, -0.00048015,-0.00081224,0.00009118,-0.00217564,0.00082397,0.00070792,- 0.00000096,0.00000014,0.00054050,-0.00000074,-0.00000002,0.00009695,0. 00217468,-0.00082385,0.00055292,0.00047929,0.00081146,0.00045789,-0.00 003441,-0.00002042,0.05342690,0.00102372,0.00359986,0.00085450,0.00025 317,-0.00000095,0.00117389,0.00000092,0.00009920,-0.00019760,-0.000243 15,0.00000034,0.00117312,-0.00101651,0.00365986,0.00090458,-0.00018486 ,-0.20008252,-0.11697158,0.00059208,0.00023295,-0.00030695,-0.00006438 ,-0.00022717,0.00001629,-0.00000096,-0.00004524,0.00006486,-0.00000073 ,-0.00003819,-0.00002742,0.00006356,-0.00023285,0.00001839,-0.00059286 ,0.00023324,-0.00030907,-0.00003272,-0.02603430,-0.01563524,0.00020271 ,0.21883577,0.00313469,-0.01364155,-0.01576148,0.00272008,-0.00057098, 0.00161211,-0.00000172,-0.00135369,-0.00063105,-0.00272214,-0.00056412 ,0.00161186,-0.00316747,-0.01363602,-0.01576398,-0.00014606,-0.1186874 4,-0.13160261,0.00016513,0.00051450,0.00058169,0.00010567,0.00125994,- 0.00062532,0.00000014,0.00006471,-0.00035075,0.00000005,0.00002749,0.0 0026539,-0.00010240,0.00126044,-0.00062542,-0.00016383,0.00051497,0.00 058176,0.00001912,0.01556952,0.01176495,0.00015872,0.12924223,0.148942 86||-0.00001612,0.00000196,0.00009918,-0.00001624,0.00000190,-0.000098 94,-0.00000088,-0.00000493,0.00006375,0.00001680,0.00000176,-0.0000990 3,0.00001558,0.00000187,0.00009887,0.00000085,-0.00000403,-0.00006412, -0.00000863,-0.00000266,0.00000236,-0.00000833,-0.00000284,-0.00000224 ,0.00000003,-0.00001831,-0.00001375,0.00000015,0.00002489,-0.00000989, 0.00000843,-0.00000282,-0.00000239,0.00000853,-0.00000267,0.00000233,- 0.00000013,-0.00001871,0.00001370,-0.00000003,0.00002459,0.00001018||| @ HE THAT WALD REACHE THE SWEITE ROSE SULD NOW AND THEN BE SCRATCHED WT THE SCHARPE BREERES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 34 minutes 31.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 17:28:16 2010.