Entering Gaussian System, Link 0=g03 Input=b0008.gjf Output=b0008.log Initial command: l1.exe .\gxx.inp b0008.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2800. 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; -------------- Cyclopentanone -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.75809 0.06517 -0.53127 C -0.73925 -0.01056 1.00176 C 0.73453 0.19363 1.38956 C 1.52319 -0.38825 0.19264 C 0.69081 0.01472 -1.0357 H -1.44307 0.70509 1.43729 H -1.08837 -1.01468 1.28379 H 0.94913 1.26576 1.4872 H 1.00093 -0.27857 2.34013 H 2.55571 -0.02798 0.15238 H 1.56301 -1.48231 0.27328 H 0.95315 1.02637 -1.37837 H 0.78042 -0.64789 -1.90179 O -1.74726 0.15074 -1.22449 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 -0.758085 0.065169 -0.531270 2 6 0 -0.739247 -0.010559 1.001764 3 6 0 0.734529 0.193627 1.389563 4 6 0 1.523188 -0.388253 0.192643 5 6 0 0.690806 0.014724 -1.035702 6 1 0 -1.443065 0.705089 1.437294 7 1 0 -1.088374 -1.014675 1.283792 8 1 0 0.949127 1.265763 1.487197 9 1 0 1.000931 -0.278571 2.340132 10 1 0 2.555712 -0.027982 0.152382 11 1 0 1.563009 -1.482314 0.273275 12 1 0 0.953147 1.026373 -1.378373 13 1 0 0.780421 -0.647887 -1.901793 14 8 0 -1.747256 0.150744 -1.224487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535019 0.000000 3 C 2.435980 1.537561 0.000000 4 C 2.435949 2.432270 1.546992 0.000000 5 C 1.535019 2.489369 2.432248 1.537558 0.000000 6 H 2.180353 1.094165 2.237361 3.397529 3.338520 7 H 2.137663 1.099854 2.189557 2.898839 3.099226 8 H 2.903482 2.171462 1.097752 2.177426 2.827870 9 H 3.384856 2.211624 1.094314 2.212802 3.402714 10 H 3.384865 3.402721 2.212789 1.094314 2.211616 11 H 2.903356 2.827922 2.177443 1.097751 2.171471 12 H 2.137712 3.099109 2.898746 2.189568 1.099854 13 H 2.180317 3.338596 3.397540 2.237359 1.094165 14 O 1.210923 2.449143 3.604769 3.604800 2.449140 6 7 8 9 10 6 H 0.000000 7 H 1.762656 0.000000 8 H 2.457525 3.064830 0.000000 9 H 2.784928 2.454160 1.764979 0.000000 10 H 4.263638 3.941195 2.456954 2.695624 0.000000 11 H 3.895658 2.875703 3.066331 2.456996 1.764981 12 H 3.711204 3.926934 2.875555 3.941122 2.454199 13 H 4.233667 3.711453 3.895609 4.263678 2.784883 14 O 2.735856 2.843201 3.983338 4.521434 4.521422 11 12 13 14 11 H 0.000000 12 H 3.064863 0.000000 13 H 2.457566 1.762654 0.000000 14 O 3.983470 2.842988 2.736002 0.000000 Stoichiometry C5H8O Framework group C1[X(C5H8O)] 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 0.928002 -0.000024 -0.000196 2 6 0 0.029657 1.238661 -0.122340 3 6 0 -1.381880 0.739327 0.227402 4 6 0 -1.381910 -0.739314 -0.227356 5 6 0 0.029636 -1.238655 0.122328 6 1 0 0.405680 2.057187 0.498805 7 1 0 0.082677 1.579246 -1.166788 8 1 0 -1.537559 0.792002 1.312782 9 1 0 -2.176939 1.325672 -0.243348 10 1 0 -2.176947 -1.325630 0.243466 11 1 0 -1.537662 -0.792014 -1.312724 12 1 0 0.082759 -1.579090 1.166819 13 1 0 0.405571 -2.057281 -0.498736 14 8 0 2.138924 -0.000008 0.000087 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5853171 3.3253299 2.3855970 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 1.753669600790 -0.000044710352 -0.000370345895 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 1.753669600790 -0.000044710352 -0.000370345895 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 1.753669600790 -0.000044710352 -0.000370345895 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.753669600790 -0.000044710352 -0.000370345895 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.056043966164 2.340730922572 -0.231189899639 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 0.056043966164 2.340730922572 -0.231189899639 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 0.056043966164 2.340730922572 -0.231189899639 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.056043966164 2.340730922572 -0.231189899639 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.611375527291 1.397125586524 0.429728268227 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 -2.611375527291 1.397125586524 0.429728268227 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 -2.611375527291 1.397125586524 0.429728268227 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.611375527291 1.397125586524 0.429728268227 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.611432378195 -1.397100861071 -0.429641110870 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -2.611432378195 -1.397100861071 -0.429641110870 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -2.611432378195 -1.397100861071 -0.429641110870 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.611432378195 -1.397100861071 -0.429641110870 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 0.056003485608 -2.340718865061 0.231167344452 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 0.056003485608 -2.340718865061 0.231167344452 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 0.056003485608 -2.340718865061 0.231167344452 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 0.056003485608 -2.340718865061 0.231167344452 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 0.766623647586 3.887520022481 0.942603996158 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 0.766623647586 3.887520022481 0.942603996158 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 0.156236836597 2.984341905881 -2.204909252490 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 0.156236836597 2.984341905881 -2.204909252490 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -2.905565007729 1.496667776947 2.480798536823 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -2.905565007729 1.496667776947 2.480798536823 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -4.113817767884 2.505156443556 -0.459860625881 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -4.113817767884 2.505156443556 -0.459860625881 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -4.113833743744 -2.505078025225 0.460083661790 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -4.113833743744 -2.505078025225 0.460083661790 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -2.905759984847 -1.496688685186 -2.480688071732 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -2.905759984847 -1.496688685186 -2.480688071732 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 0.156391186947 -2.984048285340 2.204969120785 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 0.156391186947 -2.984048285340 2.204969120785 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 35 S 3 bf 90 - 90 0.766418326577 -3.887697779706 -0.942473830466 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 36 S 1 bf 91 - 91 0.766418326577 -3.887697779706 -0.942473830466 0.1612777588D+00 0.1000000000D+01 Atom O14 Shell 37 S 6 bf 92 - 92 4.041981453005 -0.000015726134 0.000163865921 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O14 Shell 38 SP 3 bf 93 - 96 4.041981453005 -0.000015726134 0.000163865921 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O14 Shell 39 SP 1 bf 97 - 100 4.041981453005 -0.000015726134 0.000163865921 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O14 Shell 40 D 1 bf 101 - 106 4.041981453005 -0.000015726134 0.000163865921 0.8000000000D+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 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.5977288900 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= 5.48D+03 ExpMxC= 8.25D+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) (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) 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) = -270.572826845 A.U. after 13 cycles Convg = 0.9933D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 106 NOA= 23 NOB= 23 NVA= 83 NVB= 83 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. 21 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.66D-15 Conv= 1.00D-12. Inverted reduced A of dimension 234 with in-core refinement. Isotropic polarizability for W= 0.000000 50.93 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13419 -10.27111 -10.19377 -10.19357 -10.19160 Alpha occ. eigenvalues -- -10.19159 -1.03416 -0.83665 -0.72656 -0.68508 Alpha occ. eigenvalues -- -0.58854 -0.53034 -0.49108 -0.46442 -0.42889 Alpha occ. eigenvalues -- -0.41855 -0.40079 -0.38732 -0.35806 -0.34880 Alpha occ. eigenvalues -- -0.33721 -0.33537 -0.23590 Alpha virt. eigenvalues -- -0.01468 0.08091 0.11686 0.13638 0.14608 Alpha virt. eigenvalues -- 0.15959 0.15988 0.17363 0.19382 0.19966 Alpha virt. eigenvalues -- 0.21926 0.25201 0.26031 0.32022 0.33496 Alpha virt. eigenvalues -- 0.50677 0.53416 0.54563 0.56631 0.59354 Alpha virt. eigenvalues -- 0.60473 0.63501 0.64702 0.65327 0.68090 Alpha virt. eigenvalues -- 0.70008 0.73530 0.78403 0.79824 0.82611 Alpha virt. eigenvalues -- 0.83809 0.85818 0.87538 0.89580 0.91237 Alpha virt. eigenvalues -- 0.93824 0.93886 0.94114 0.99206 1.05142 Alpha virt. eigenvalues -- 1.08815 1.10586 1.17264 1.32522 1.42001 Alpha virt. eigenvalues -- 1.42172 1.51979 1.59513 1.64847 1.70242 Alpha virt. eigenvalues -- 1.75181 1.76275 1.78655 1.82555 1.85671 Alpha virt. eigenvalues -- 1.86133 1.92214 1.97404 1.98185 1.98368 Alpha virt. eigenvalues -- 2.04174 2.08615 2.10131 2.21612 2.27456 Alpha virt. eigenvalues -- 2.28211 2.32890 2.40580 2.43457 2.47233 Alpha virt. eigenvalues -- 2.53962 2.59788 2.65666 2.70338 2.74259 Alpha virt. eigenvalues -- 2.99774 3.04445 3.99546 4.13785 4.26907 Alpha virt. eigenvalues -- 4.32033 4.53672 4.63965 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.13419 -10.27111 -10.19377 -10.19357 -10.19160 1 1 C 1S -0.00005 0.99300 -0.00009 0.00000 -0.00016 2 2S 0.00030 0.04914 -0.00018 0.00000 -0.00004 3 2PX -0.00002 0.00078 0.00003 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00009 0.00017 5 2PZ 0.00000 0.00000 0.00000 0.00005 0.00000 6 3S -0.00323 -0.01020 -0.00120 0.00000 0.00068 7 3PX -0.00512 0.00806 -0.00010 0.00000 -0.00024 8 3PY 0.00000 0.00000 0.00000 -0.00014 -0.00471 9 3PZ 0.00000 0.00000 0.00000 -0.00007 0.00047 10 4XX -0.00109 -0.00791 0.00005 0.00000 -0.00002 11 4YY -0.00010 -0.00931 -0.00006 0.00000 -0.00004 12 4ZZ -0.00011 -0.00935 -0.00007 0.00000 -0.00002 13 4XY 0.00000 0.00000 0.00000 0.00002 -0.00026 14 4XZ 0.00000 0.00000 0.00000 0.00005 0.00000 15 4YZ -0.00002 0.00001 0.00002 0.00000 0.00000 16 2 C 1S 0.00001 0.00120 0.03222 -0.03783 -0.64318 17 2S 0.00004 -0.00013 0.00117 -0.00192 -0.03288 18 2PX -0.00003 -0.00001 0.00011 0.00003 -0.00002 19 2PY 0.00005 0.00011 0.00003 0.00004 0.00013 20 2PZ -0.00003 -0.00002 0.00003 0.00009 0.00005 21 3S -0.00116 0.00521 0.00398 -0.00269 0.01396 22 3PX 0.00051 -0.00028 -0.00160 0.00130 0.00067 23 3PY 0.00056 -0.00264 -0.00099 0.00026 -0.00136 24 3PZ 0.00020 0.00008 0.00006 -0.00092 -0.00005 25 4XX 0.00003 -0.00036 -0.00063 0.00059 0.00589 26 4YY -0.00001 -0.00027 -0.00041 0.00049 0.00581 27 4ZZ 0.00001 -0.00011 -0.00045 0.00035 0.00568 28 4XY -0.00002 0.00024 -0.00003 0.00009 -0.00008 29 4XZ 0.00000 -0.00002 0.00005 -0.00006 0.00000 30 4YZ 0.00001 0.00000 0.00003 0.00001 -0.00004 31 3 C 1S 0.00002 -0.00004 0.70259 -0.70003 0.03530 32 2S 0.00010 -0.00016 0.03537 -0.03555 0.00174 33 2PX 0.00004 -0.00015 0.00012 -0.00013 0.00001 34 2PY -0.00002 0.00000 -0.00007 0.00009 0.00008 35 2PZ 0.00004 -0.00009 0.00004 0.00000 -0.00006 36 3S 0.00019 -0.00091 -0.01065 0.01725 -0.00349 37 3PX -0.00021 0.00009 -0.00129 0.00109 -0.00096 38 3PY 0.00040 -0.00063 -0.00070 -0.00234 -0.00042 39 3PZ -0.00058 0.00116 -0.00020 -0.00061 0.00064 40 4XX -0.00003 0.00005 -0.00644 0.00619 -0.00008 41 4YY 0.00002 0.00001 -0.00661 0.00606 -0.00019 42 4ZZ 0.00004 -0.00007 -0.00631 0.00613 -0.00031 43 4XY 0.00004 -0.00007 -0.00007 0.00005 0.00001 44 4XZ 0.00000 -0.00001 0.00007 -0.00004 -0.00004 45 4YZ -0.00001 -0.00002 -0.00012 -0.00001 -0.00002 46 4 C 1S 0.00002 -0.00004 0.70016 0.70246 -0.04048 47 2S 0.00010 -0.00016 0.03525 0.03567 -0.00207 48 2PX 0.00004 -0.00015 0.00012 0.00013 -0.00002 49 2PY 0.00002 0.00000 0.00007 0.00009 0.00006 50 2PZ -0.00004 0.00009 -0.00004 0.00000 -0.00006 51 3S 0.00018 -0.00091 -0.01059 -0.01729 0.00424 52 3PX -0.00021 0.00009 -0.00128 -0.00110 0.00129 53 3PY -0.00040 0.00064 0.00071 -0.00234 -0.00048 54 3PZ 0.00058 -0.00116 0.00021 -0.00061 0.00066 55 4XX -0.00003 0.00005 -0.00642 -0.00621 0.00008 56 4YY 0.00002 0.00001 -0.00659 -0.00608 0.00021 57 4ZZ 0.00004 -0.00007 -0.00629 -0.00616 0.00033 58 4XY -0.00004 0.00007 0.00007 0.00005 0.00003 59 4XZ 0.00000 0.00001 -0.00007 -0.00004 -0.00005 60 4YZ -0.00001 -0.00002 -0.00012 0.00001 0.00002 61 5 C 1S 0.00001 0.00120 0.03211 0.03797 0.75473 62 2S 0.00004 -0.00013 0.00117 0.00193 0.03856 63 2PX -0.00003 -0.00001 0.00011 -0.00003 0.00001 64 2PY -0.00005 -0.00011 -0.00004 0.00004 0.00014 65 2PZ 0.00003 0.00002 -0.00003 0.00009 0.00007 66 3S -0.00116 0.00521 0.00397 0.00271 -0.01644 67 3PX 0.00051 -0.00028 -0.00160 -0.00131 -0.00057 68 3PY -0.00056 0.00264 0.00099 0.00026 -0.00170 69 3PZ -0.00020 -0.00008 -0.00006 -0.00092 -0.00004 70 4XX 0.00003 -0.00036 -0.00063 -0.00059 -0.00690 71 4YY -0.00001 -0.00027 -0.00041 -0.00049 -0.00682 72 4ZZ 0.00001 -0.00011 -0.00045 -0.00035 -0.00668 73 4XY 0.00002 -0.00024 0.00003 0.00009 -0.00008 74 4XZ 0.00000 0.00002 -0.00005 -0.00006 -0.00001 75 4YZ 0.00001 0.00000 0.00003 -0.00001 0.00005 76 6 H 1S -0.00001 -0.00008 -0.00015 0.00014 -0.00005 77 2S -0.00012 0.00044 0.00029 0.00036 -0.00178 78 7 H 1S 0.00004 -0.00023 -0.00023 0.00009 -0.00009 79 2S 0.00018 0.00029 -0.00013 -0.00048 -0.00201 80 8 H 1S 0.00006 -0.00011 -0.00007 -0.00021 0.00008 81 2S 0.00024 -0.00047 0.00213 -0.00209 -0.00015 82 9 H 1S -0.00006 0.00012 -0.00014 -0.00009 0.00010 83 2S -0.00031 0.00060 0.00163 -0.00182 0.00051 84 10 H 1S -0.00006 0.00012 -0.00014 0.00009 -0.00012 85 2S -0.00031 0.00060 0.00162 0.00183 -0.00048 86 11 H 1S 0.00006 -0.00011 -0.00008 0.00021 -0.00012 87 2S 0.00024 -0.00047 0.00212 0.00210 0.00011 88 12 H 1S 0.00004 -0.00023 -0.00023 -0.00009 0.00011 89 2S 0.00018 0.00029 -0.00013 0.00048 0.00234 90 13 H 1S -0.00001 -0.00008 -0.00015 -0.00014 0.00005 91 2S -0.00012 0.00044 0.00029 -0.00036 0.00204 92 14 O 1S 0.99267 0.00000 -0.00005 0.00000 0.00000 93 2S 0.02534 0.00104 -0.00021 0.00000 -0.00001 94 2PX -0.00117 0.00007 0.00003 0.00000 0.00000 95 2PY 0.00000 0.00000 0.00000 0.00001 -0.00003 96 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 97 3S 0.01625 -0.00737 0.00103 0.00000 0.00002 98 3PX -0.00230 0.00312 -0.00034 0.00000 0.00001 99 3PY 0.00000 0.00000 0.00000 -0.00007 0.00080 100 3PZ 0.00000 0.00000 0.00000 0.00010 -0.00007 101 4XX -0.00770 -0.00010 -0.00010 0.00000 0.00000 102 4YY -0.00839 0.00072 -0.00013 0.00000 0.00000 103 4ZZ -0.00840 0.00083 -0.00015 0.00000 -0.00001 104 4XY 0.00000 0.00000 0.00000 0.00002 -0.00014 105 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00001 106 4YZ 0.00000 0.00001 -0.00001 0.00000 0.00000 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.19159 -1.03416 -0.83665 -0.72656 -0.68508 1 1 C 1S -0.00205 -0.12081 -0.05004 0.00000 0.08399 2 2S -0.00052 0.23068 0.09785 0.00000 -0.17288 3 2PX 0.00003 0.18140 -0.13301 0.00000 0.14123 4 2PY -0.00001 0.00000 0.00000 0.13573 0.00000 5 2PZ 0.00000 0.00005 0.00000 -0.01199 0.00000 6 3S 0.00854 0.07625 0.06530 0.00000 -0.14732 7 3PX -0.00300 -0.05978 -0.02481 0.00000 0.04158 8 3PY 0.00038 0.00000 0.00000 0.01511 0.00000 9 3PZ -0.00004 -0.00001 0.00000 -0.00114 0.00000 10 4XX -0.00030 0.02170 -0.00325 0.00000 0.01109 11 4YY -0.00045 -0.02024 0.00709 0.00000 -0.00894 12 4ZZ -0.00024 -0.02033 -0.00381 0.00000 0.00552 13 4XY 0.00002 0.00000 0.00000 -0.01217 0.00000 14 4XZ 0.00000 0.00001 0.00000 0.00089 0.00000 15 4YZ 0.00002 -0.00022 -0.00119 0.00000 0.00210 16 2 C 1S 0.75498 -0.01775 -0.09422 -0.12813 0.07473 17 2S 0.03846 0.03145 0.17627 0.24628 -0.14710 18 2PX -0.00008 0.01692 -0.03007 -0.01642 -0.08932 19 2PY -0.00007 -0.01602 -0.05008 0.01148 0.02518 20 2PZ -0.00011 0.00128 0.00711 0.00149 0.01084 21 3S -0.01677 0.00047 0.13715 0.23243 -0.13848 22 3PX 0.00061 0.01291 -0.00683 -0.00041 -0.01900 23 3PY 0.00227 0.00704 -0.00907 0.00055 0.00148 24 3PZ -0.00004 0.00152 -0.00184 -0.00078 0.00479 25 4XX -0.00686 0.00324 -0.00006 -0.00072 0.00988 26 4YY -0.00686 0.00245 0.00233 -0.00326 -0.00501 27 4ZZ -0.00676 -0.00082 -0.00262 0.00138 -0.00113 28 4XY 0.00004 -0.00474 0.00353 0.00323 0.00598 29 4XZ 0.00005 0.00048 -0.00110 -0.00031 -0.00272 30 4YZ 0.00006 -0.00026 -0.00095 0.00060 -0.00052 31 3 C 1S -0.03534 -0.00442 -0.10633 -0.07222 -0.10216 32 2S -0.00220 0.00980 0.19839 0.13976 0.19932 33 2PX -0.00006 0.00608 0.04522 0.04628 -0.07793 34 2PY 0.00011 -0.00189 -0.03469 0.06889 -0.05068 35 2PZ 0.00000 -0.00035 -0.01668 -0.00263 -0.00070 36 3S 0.00504 0.01005 0.15086 0.12136 0.18997 37 3PX 0.00217 -0.00318 0.00930 0.00838 -0.02100 38 3PY 0.00036 0.00764 -0.00824 0.01596 -0.00964 39 3PZ -0.00017 -0.01006 0.00090 0.00073 -0.00106 40 4XX 0.00003 0.00055 0.00197 0.00666 -0.00934 41 4YY 0.00013 0.00021 0.00123 -0.00842 0.00374 42 4ZZ 0.00016 0.00023 -0.00288 0.00003 0.00222 43 4XY -0.00011 0.00048 -0.00221 0.00269 -0.00350 44 4XZ 0.00006 -0.00023 -0.00161 -0.00169 0.00325 45 4YZ 0.00001 -0.00002 0.00146 -0.00342 0.00199 46 4 C 1S -0.02932 -0.00442 -0.10633 0.07222 -0.10216 47 2S -0.00190 0.00981 0.19839 -0.13976 0.19932 48 2PX -0.00005 0.00608 0.04522 -0.04628 -0.07793 49 2PY -0.00012 0.00189 0.03469 0.06889 0.05068 50 2PZ 0.00001 0.00035 0.01668 -0.00263 0.00071 51 3S 0.00443 0.01003 0.15086 -0.12136 0.18996 52 3PX 0.00199 -0.00318 0.00930 -0.00838 -0.02100 53 3PY -0.00029 -0.00765 0.00824 0.01595 0.00964 54 3PZ 0.00007 0.01005 -0.00090 0.00072 0.00106 55 4XX 0.00002 0.00055 0.00197 -0.00666 -0.00934 56 4YY 0.00010 0.00021 0.00123 0.00842 0.00374 57 4ZZ 0.00011 0.00023 -0.00288 -0.00003 0.00222 58 4XY 0.00011 -0.00048 0.00221 0.00269 0.00350 59 4XZ -0.00005 0.00023 0.00161 -0.00169 -0.00325 60 4YZ 0.00000 -0.00002 0.00146 0.00342 0.00199 61 5 C 1S 0.64346 -0.01775 -0.09422 0.12813 0.07473 62 2S 0.03277 0.03144 0.17628 -0.24627 -0.14710 63 2PX -0.00008 0.01692 -0.03007 0.01642 -0.08932 64 2PY 0.00005 0.01602 0.05008 0.01148 -0.02518 65 2PZ 0.00010 -0.00128 -0.00711 0.00149 -0.01081 66 3S -0.01434 0.00048 0.13715 -0.23242 -0.13849 67 3PX 0.00071 0.01291 -0.00683 0.00041 -0.01900 68 3PY -0.00203 -0.00703 0.00907 0.00055 -0.00148 69 3PZ 0.00005 -0.00150 0.00184 -0.00078 -0.00478 70 4XX -0.00584 0.00324 -0.00006 0.00072 0.00988 71 4YY -0.00585 0.00245 0.00233 0.00326 -0.00501 72 4ZZ -0.00577 -0.00082 -0.00262 -0.00138 -0.00113 73 4XY -0.00003 0.00474 -0.00353 0.00323 -0.00598 74 4XZ -0.00005 -0.00048 0.00110 -0.00031 0.00272 75 4YZ 0.00005 -0.00026 -0.00096 -0.00060 -0.00051 76 6 H 1S 0.00001 0.00652 0.04011 0.08579 -0.05409 77 2S 0.00180 -0.00121 0.00428 0.02142 -0.01355 78 7 H 1S 0.00014 0.00693 0.04616 0.08476 -0.05460 79 2S 0.00222 0.00137 0.00353 0.02090 -0.01273 80 8 H 1S -0.00024 0.00261 0.05232 0.04470 0.07360 81 2S -0.00023 0.00394 0.00491 0.01033 0.02250 82 9 H 1S -0.00013 0.00010 0.04686 0.04906 0.08247 83 2S 0.00015 -0.00637 0.00721 0.01319 0.02511 84 10 H 1S -0.00012 0.00010 0.04686 -0.04906 0.08247 85 2S 0.00022 -0.00637 0.00721 -0.01319 0.02511 86 11 H 1S -0.00022 0.00261 0.05232 -0.04470 0.07360 87 2S -0.00025 0.00394 0.00491 -0.01034 0.02250 88 12 H 1S 0.00013 0.00693 0.04616 -0.08475 -0.05459 89 2S 0.00187 0.00136 0.00353 -0.02089 -0.01273 90 13 H 1S 0.00000 0.00652 0.04011 -0.08579 -0.05409 91 2S 0.00150 -0.00121 0.00428 -0.02142 -0.01355 92 14 O 1S -0.00002 -0.19450 0.04365 0.00000 -0.05330 93 2S -0.00011 0.41780 -0.09848 0.00000 0.12048 94 2PX 0.00001 -0.16267 0.01398 0.00000 0.02464 95 2PY 0.00000 0.00000 0.00000 0.03481 0.00000 96 2PZ 0.00000 -0.00004 0.00001 -0.00320 0.00000 97 3S 0.00023 0.42075 -0.09320 0.00000 0.14083 98 3PX 0.00007 -0.06186 -0.00060 0.00000 0.01623 99 3PY -0.00006 0.00000 0.00000 0.01484 0.00000 100 3PZ 0.00001 -0.00002 0.00000 -0.00119 0.00000 101 4XX 0.00000 0.00915 0.00061 0.00000 -0.00560 102 4YY 0.00002 -0.01294 0.00113 0.00000 -0.00146 103 4ZZ -0.00019 -0.00823 0.00044 0.00000 -0.00008 104 4XY 0.00001 0.00000 0.00000 -0.00434 0.00000 105 4XZ 0.00000 0.00001 0.00000 0.00033 0.00000 106 4YZ -0.00003 0.00041 -0.00003 0.00000 0.00013 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.58854 -0.53034 -0.49108 -0.46442 -0.42889 1 1 C 1S -0.00001 -0.10662 0.00000 0.07334 0.00164 2 2S 0.00001 0.23456 -0.00001 -0.16962 -0.00230 3 2PX 0.00000 -0.10436 -0.00002 -0.16591 -0.01403 4 2PY 0.14618 -0.00001 0.12578 -0.00001 -0.00011 5 2PZ -0.04108 0.00000 0.12082 0.00000 0.00006 6 3S 0.00001 0.19894 -0.00001 -0.16424 -0.01003 7 3PX -0.00001 -0.07254 0.00000 -0.00952 0.00150 8 3PY 0.02284 0.00000 0.03476 0.00000 -0.00004 9 3PZ -0.01320 -0.00001 0.05619 0.00001 0.00003 10 4XX 0.00000 -0.00497 0.00000 0.01403 0.00048 11 4YY 0.00000 -0.01137 0.00000 0.00108 0.00291 12 4ZZ 0.00000 -0.00811 0.00000 0.00622 -0.00203 13 4XY -0.00400 0.00000 0.00066 0.00000 0.00000 14 4XZ 0.00193 0.00000 -0.00187 0.00000 0.00000 15 4YZ 0.00000 0.00068 0.00000 0.00019 0.01199 16 2 C 1S -0.05289 0.05825 -0.00560 -0.01163 -0.00060 17 2S 0.10455 -0.11932 0.01290 0.02406 0.00177 18 2PX 0.11911 0.03581 0.10031 -0.12277 0.00828 19 2PY 0.01920 -0.23224 0.00904 -0.08644 0.02964 20 2PZ -0.05843 0.02959 0.18398 -0.00775 0.27309 21 3S 0.12960 -0.13726 0.01126 0.03028 -0.00021 22 3PX 0.04128 0.01193 0.05032 -0.04146 0.00640 23 3PY -0.00019 -0.08585 0.01333 -0.04722 0.00902 24 3PZ -0.02383 0.00845 0.08207 -0.01159 0.13105 25 4XX -0.00956 0.00386 -0.00147 -0.00322 0.00198 26 4YY 0.00169 0.00816 0.00422 0.00057 0.00537 27 4ZZ 0.00378 -0.01099 -0.00367 -0.00299 -0.00877 28 4XY -0.00267 -0.00895 -0.00043 0.00764 0.00321 29 4XZ 0.00431 -0.00152 0.00121 -0.00210 0.00020 30 4YZ 0.00205 -0.00405 0.00192 -0.00314 0.00941 31 3 C 1S 0.10541 -0.00770 0.01338 0.00174 -0.00239 32 2S -0.21122 0.01644 -0.03044 -0.00579 0.00318 33 2PX 0.04915 0.00908 0.03950 0.19567 0.07661 34 2PY -0.08681 -0.11477 -0.07350 -0.07524 0.05690 35 2PZ -0.07731 0.00337 0.19912 -0.03090 0.16128 36 3S -0.23100 0.01655 -0.01558 0.00178 0.01338 37 3PX 0.01390 0.00179 0.02880 0.08934 0.03334 38 3PY -0.02387 -0.04069 -0.03756 -0.03300 0.02699 39 3PZ -0.02829 0.00578 0.08166 -0.00379 0.07557 40 4XX 0.00234 -0.00192 -0.00293 0.00164 -0.00015 41 4YY 0.01114 -0.00017 0.00142 -0.00046 -0.00611 42 4ZZ -0.00560 -0.00119 0.00360 -0.00601 0.00674 43 4XY 0.00714 -0.00640 0.00431 -0.00036 0.00314 44 4XZ -0.00297 -0.00015 -0.00022 -0.00634 0.00091 45 4YZ 0.00543 0.00412 0.00058 0.00242 0.00631 46 4 C 1S -0.10541 -0.00769 -0.01338 0.00174 -0.00240 47 2S 0.21123 0.01641 0.03044 -0.00580 0.00320 48 2PX -0.04917 0.00910 -0.03944 0.19568 0.07655 49 2PY -0.08680 0.11479 -0.07344 0.07526 -0.05690 50 2PZ -0.07730 -0.00340 0.19913 0.03082 -0.16132 51 3S 0.23102 0.01653 0.01557 0.00180 0.01342 52 3PX -0.01390 0.00179 -0.02878 0.08935 0.03331 53 3PY -0.02387 0.04070 -0.03754 0.03301 -0.02699 54 3PZ -0.02829 -0.00579 0.08166 0.00376 -0.07559 55 4XX -0.00234 -0.00192 0.00293 0.00164 -0.00016 56 4YY -0.01114 -0.00016 -0.00142 -0.00046 -0.00611 57 4ZZ 0.00560 -0.00119 -0.00360 -0.00601 0.00675 58 4XY 0.00714 0.00640 0.00431 0.00036 -0.00313 59 4XZ -0.00297 0.00014 -0.00021 0.00634 -0.00091 60 4YZ -0.00543 0.00412 -0.00058 0.00242 0.00631 61 5 C 1S 0.05289 0.05824 0.00560 -0.01163 -0.00058 62 2S -0.10457 -0.11931 -0.01290 0.02406 0.00174 63 2PX -0.11911 0.03584 -0.10031 -0.12274 0.00832 64 2PY 0.01921 0.23223 0.00914 0.08645 -0.02954 65 2PZ -0.05842 -0.02966 0.18400 0.00773 -0.27302 66 3S -0.12962 -0.13725 -0.01127 0.03028 -0.00026 67 3PX -0.04128 0.01194 -0.05032 -0.04144 0.00643 68 3PY -0.00019 0.08585 0.01338 0.04722 -0.00897 69 3PZ -0.02382 -0.00847 0.08208 0.01158 -0.13102 70 4XX 0.00956 0.00386 0.00147 -0.00322 0.00198 71 4YY -0.00169 0.00816 -0.00422 0.00057 0.00537 72 4ZZ -0.00378 -0.01099 0.00367 -0.00299 -0.00877 73 4XY -0.00267 0.00895 -0.00043 -0.00764 -0.00321 74 4XZ 0.00431 0.00151 0.00121 0.00210 -0.00020 75 4YZ -0.00205 -0.00405 -0.00192 -0.00314 0.00941 76 6 H 1S 0.05227 -0.12584 0.08423 -0.05061 0.11316 77 2S 0.02412 -0.07015 0.05004 -0.02810 0.08941 78 7 H 1S 0.07352 -0.10387 -0.08934 -0.00462 -0.15562 79 2S 0.03174 -0.06165 -0.06337 -0.00782 -0.11633 80 8 H 1S -0.12422 0.00360 0.09157 -0.03939 0.09389 81 2S -0.05463 -0.00496 0.06753 -0.03740 0.06795 82 9 H 1S -0.10688 -0.02778 -0.09655 -0.09848 -0.05696 83 2S -0.04829 -0.01892 -0.05916 -0.06693 -0.04782 84 10 H 1S 0.10689 -0.02781 0.09652 -0.09850 -0.05694 85 2S 0.04829 -0.01893 0.05914 -0.06694 -0.04780 86 11 H 1S 0.12422 0.00361 -0.09159 -0.03936 0.09393 87 2S 0.05464 -0.00496 -0.06754 -0.03738 0.06797 88 12 H 1S -0.07353 -0.10389 0.08933 -0.00463 -0.15562 89 2S -0.03174 -0.06166 0.06336 -0.00783 -0.11632 90 13 H 1S -0.05228 -0.12583 -0.08427 -0.05060 0.11306 91 2S -0.02413 -0.07014 -0.05006 -0.02811 0.08934 92 14 O 1S 0.00000 0.04648 0.00000 -0.08643 -0.00305 93 2S 0.00000 -0.10958 0.00000 0.18250 0.00569 94 2PX 0.00000 -0.11563 -0.00003 0.34548 0.01931 95 2PY 0.06179 -0.00001 0.07969 -0.00001 -0.00007 96 2PZ -0.01765 -0.00002 0.07964 0.00010 0.00006 97 3S 0.00001 -0.12834 -0.00002 0.35271 0.01429 98 3PX 0.00000 -0.07246 -0.00001 0.17323 0.00940 99 3PY 0.03215 -0.00001 0.04423 0.00000 -0.00004 100 3PZ -0.00774 -0.00002 0.04199 0.00005 0.00003 101 4XX 0.00000 0.01111 0.00000 -0.02930 -0.00165 102 4YY 0.00000 -0.00261 0.00000 -0.00265 0.00004 103 4ZZ 0.00000 -0.00286 0.00000 0.00010 -0.00038 104 4XY -0.00604 0.00000 -0.00645 0.00000 0.00001 105 4XZ 0.00173 0.00000 -0.00680 -0.00001 0.00000 106 4YZ 0.00000 -0.00002 0.00000 0.00020 0.00097 16 17 18 19 20 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.41855 -0.40079 -0.38732 -0.35806 -0.34880 1 1 C 1S 0.00001 0.00001 -0.01803 0.00000 0.02240 2 2S -0.00001 -0.00001 0.03728 0.00000 -0.04886 3 2PX 0.00001 -0.00003 -0.32683 0.00000 0.04444 4 2PY -0.21104 0.27973 -0.00002 0.05904 0.00000 5 2PZ 0.22243 0.11355 0.00000 0.02565 -0.00005 6 3S -0.00001 -0.00001 0.09038 -0.00001 -0.09410 7 3PX -0.00002 -0.00001 -0.00017 0.00000 0.04062 8 3PY -0.05886 0.10827 -0.00001 -0.00179 -0.00001 9 3PZ 0.11346 0.06861 0.00002 0.01501 -0.00003 10 4XX -0.00001 0.00000 -0.01475 0.00000 -0.00584 11 4YY 0.00000 0.00000 0.01782 0.00000 0.00775 12 4ZZ 0.00001 0.00000 0.00572 0.00000 0.00212 13 4XY -0.00449 0.00793 0.00000 -0.01350 0.00000 14 4XZ 0.00753 0.00618 0.00000 0.00221 0.00000 15 4YZ -0.00001 0.00001 -0.00096 0.00000 -0.00027 16 2 C 1S -0.01472 0.01433 0.00272 -0.03036 0.00373 17 2S 0.03105 -0.02495 -0.00921 0.06562 -0.01207 18 2PX -0.09888 0.06258 0.18823 -0.19383 0.15925 19 2PY 0.13302 -0.14404 -0.05424 -0.22697 0.10936 20 2PZ 0.13229 0.08797 0.01139 0.00978 -0.01358 21 3S 0.03157 -0.05683 0.04065 0.12093 0.00065 22 3PX -0.06205 0.04636 0.06315 -0.08575 0.08945 23 3PY 0.06156 -0.06330 -0.05115 -0.11382 0.03729 24 3PZ 0.06075 0.03542 0.00702 0.01392 -0.00503 25 4XX -0.00218 0.01047 -0.00583 0.00585 -0.00772 26 4YY 0.00280 -0.00049 0.00735 -0.00758 0.00575 27 4ZZ -0.00151 -0.01024 -0.00129 -0.00538 0.00518 28 4XY 0.00957 -0.00722 -0.00900 -0.00099 0.00947 29 4XZ 0.00766 0.00612 0.00220 -0.00532 0.00358 30 4YZ 0.00310 0.00029 0.00104 -0.00720 0.00319 31 3 C 1S 0.01564 -0.01355 0.01463 -0.01388 -0.01078 32 2S -0.02946 0.02616 -0.03350 0.03155 0.02447 33 2PX 0.06588 -0.06861 -0.21339 0.26508 -0.04786 34 2PY 0.03742 0.05599 0.04642 -0.01493 -0.36924 35 2PZ -0.13578 -0.15679 0.02557 -0.00819 0.02265 36 3S -0.06187 0.05674 -0.06583 0.05171 0.03651 37 3PX 0.03095 -0.02177 -0.10316 0.11102 -0.02449 38 3PY 0.01338 0.02913 0.00472 -0.02183 -0.17868 39 3PZ -0.06362 -0.08021 0.03029 -0.01013 0.00658 40 4XX 0.00452 0.00637 0.00297 0.00511 -0.01377 41 4YY 0.00381 -0.00262 -0.00205 -0.00704 0.00744 42 4ZZ -0.00790 -0.00560 0.00282 -0.00273 0.00300 43 4XY 0.00497 -0.00897 -0.00451 0.01466 0.00528 44 4XZ 0.00434 0.00701 0.00644 -0.00676 -0.00150 45 4YZ 0.00242 0.00092 -0.00170 0.00196 0.01087 46 4 C 1S -0.01564 0.01355 0.01463 0.01388 -0.01078 47 2S 0.02945 -0.02617 -0.03350 -0.03155 0.02447 48 2PX -0.06596 0.06856 -0.21339 -0.26508 -0.04788 49 2PY 0.03746 0.05596 -0.04644 -0.01494 0.36925 50 2PZ -0.13568 -0.15686 -0.02549 -0.00820 -0.02268 51 3S 0.06186 -0.05675 -0.06579 -0.05171 0.03650 52 3PX -0.03099 0.02175 -0.10315 -0.11102 -0.02450 53 3PY 0.01339 0.02912 -0.00472 -0.02184 0.17868 54 3PZ -0.06357 -0.08024 -0.03024 -0.01014 -0.00660 55 4XX -0.00452 -0.00637 0.00298 -0.00511 -0.01378 56 4YY -0.00381 0.00262 -0.00205 0.00704 0.00744 57 4ZZ 0.00789 0.00561 0.00281 0.00274 0.00300 58 4XY 0.00497 -0.00897 0.00451 0.01466 -0.00528 59 4XZ 0.00434 0.00701 -0.00644 -0.00676 0.00150 60 4YZ -0.00243 -0.00092 -0.00170 -0.00196 0.01087 61 5 C 1S 0.01472 -0.01433 0.00272 0.03036 0.00373 62 2S -0.03104 0.02495 -0.00921 -0.06562 -0.01208 63 2PX 0.09892 -0.06252 0.18823 0.19382 0.15927 64 2PY 0.13305 -0.14402 0.05426 -0.22697 -0.10937 65 2PZ 0.13243 0.08793 -0.01147 0.00978 0.01362 66 3S -0.03159 0.05682 0.04063 -0.12093 0.00064 67 3PX 0.06206 -0.04634 0.06317 0.08575 0.08946 68 3PY 0.06156 -0.06330 0.05114 -0.11381 -0.03729 69 3PZ 0.06082 0.03540 -0.00708 0.01393 0.00505 70 4XX 0.00218 -0.01047 -0.00583 -0.00585 -0.00772 71 4YY -0.00281 0.00050 0.00735 0.00758 0.00575 72 4ZZ 0.00152 0.01024 -0.00129 0.00538 0.00518 73 4XY 0.00957 -0.00721 0.00900 -0.00099 -0.00947 74 4XZ 0.00766 0.00612 -0.00221 -0.00532 -0.00358 75 4YZ -0.00311 -0.00028 0.00104 0.00720 0.00319 76 6 H 1S 0.10712 -0.03877 0.01617 -0.12935 0.09225 77 2S 0.08480 -0.02147 0.02398 -0.13030 0.08908 78 7 H 1S -0.04044 -0.10015 -0.01667 -0.02807 0.03507 79 2S -0.03711 -0.08140 -0.01000 -0.03383 0.03623 80 8 H 1S -0.10367 -0.07875 0.02236 -0.01626 0.02317 81 2S -0.07394 -0.06710 0.01711 -0.01771 0.02307 82 9 H 1S 0.00372 0.11228 0.09675 -0.12626 -0.11496 83 2S 0.01105 0.09231 0.09804 -0.12667 -0.11627 84 10 H 1S -0.00368 -0.11228 0.09678 0.12625 -0.11496 85 2S -0.01101 -0.09230 0.09808 0.12666 -0.11627 86 11 H 1S 0.10361 0.07879 0.02231 0.01628 0.02318 87 2S 0.07390 0.06713 0.01708 0.01773 0.02309 88 12 H 1S 0.04054 0.10011 -0.01671 0.02806 0.03510 89 2S 0.03720 0.08137 -0.01001 0.03382 0.03626 90 13 H 1S -0.10719 0.03881 0.01617 0.12935 0.09224 91 2S -0.08486 0.02151 0.02396 0.13031 0.08908 92 14 O 1S 0.00001 0.00000 -0.04108 0.00000 0.00174 93 2S -0.00002 0.00000 0.08451 0.00000 -0.00412 94 2PX -0.00010 -0.00002 0.38140 -0.00001 0.01105 95 2PY -0.17669 0.26883 -0.00001 -0.02232 -0.00001 96 2PZ 0.21784 0.13159 0.00017 0.04340 -0.00007 97 3S -0.00004 0.00000 0.16312 0.00000 -0.01309 98 3PX -0.00005 -0.00001 0.21839 -0.00001 0.00939 99 3PY -0.10614 0.16106 -0.00001 -0.01655 0.00000 100 3PZ 0.12836 0.07916 0.00011 0.02820 -0.00004 101 4XX 0.00001 0.00000 -0.02208 0.00000 -0.00064 102 4YY 0.00000 0.00000 0.00255 0.00000 0.00146 103 4ZZ -0.00001 0.00000 0.00250 0.00000 -0.00009 104 4XY 0.01260 -0.01805 0.00000 -0.00048 0.00000 105 4XZ -0.01571 -0.00911 -0.00001 -0.00292 0.00000 106 4YZ 0.00000 0.00000 0.00003 0.00000 -0.00007 21 22 23 24 25 (A)--O (A)--O (A)--O (A)--V (A)--V EIGENVALUES -- -0.33721 -0.33537 -0.23590 -0.01468 0.08091 1 1 C 1S -0.00052 0.00002 0.00000 0.00005 0.00223 2 2S 0.00191 -0.00004 0.00000 -0.00005 0.04892 3 2PX 0.00103 0.00004 0.00000 -0.00003 -0.00288 4 2PY 0.00000 0.00714 -0.16411 0.04079 0.00001 5 2PZ 0.00018 0.22035 0.01455 0.49592 -0.00004 6 3S -0.00360 -0.00006 0.00001 -0.00045 -0.34177 7 3PX -0.01933 -0.00003 0.00001 0.00005 -0.18881 8 3PY -0.00001 0.00970 0.05414 0.07925 0.00003 9 3PZ 0.00012 0.14965 0.00116 0.44724 -0.00005 10 4XX 0.00216 -0.00001 0.00000 0.00002 -0.00900 11 4YY 0.00216 0.00000 0.00000 0.00001 0.01938 12 4ZZ -0.00380 0.00001 0.00000 -0.00001 -0.00245 13 4XY 0.00000 0.00304 0.04510 -0.00405 0.00000 14 4XZ 0.00002 0.03005 -0.00375 -0.03082 0.00000 15 4YZ 0.00866 -0.00001 0.00000 0.00000 -0.00668 16 2 C 1S -0.00731 0.00425 0.02959 0.00325 -0.05708 17 2S 0.01540 -0.01294 -0.05239 0.00206 0.08913 18 2PX -0.01105 0.02837 -0.18320 0.01070 0.05207 19 2PY 0.01999 0.00356 0.17142 0.00837 0.06661 20 2PZ 0.16144 -0.18757 -0.02680 -0.00494 -0.05219 21 3S 0.03155 -0.00196 -0.24741 -0.10257 0.77671 22 3PX -0.00383 0.00021 -0.10307 0.03890 0.29794 23 3PY 0.02503 -0.01063 0.14980 0.11820 0.28127 24 3PZ 0.07721 -0.11090 -0.03831 0.15875 -0.23178 25 4XX 0.00490 -0.00471 0.00117 -0.00445 0.00439 26 4YY 0.00567 -0.00451 -0.00038 -0.00688 -0.00530 27 4ZZ -0.01209 0.01044 0.00371 0.01143 -0.00693 28 4XY 0.00535 -0.00231 0.00659 -0.00180 -0.00397 29 4XZ 0.00916 0.00039 -0.00142 0.01134 -0.00661 30 4YZ 0.00826 -0.01182 -0.00089 -0.02901 -0.00267 31 3 C 1S -0.01037 0.00178 -0.00229 0.00368 -0.06510 32 2S 0.02519 -0.00435 -0.00011 -0.03409 0.08686 33 2PX -0.01235 -0.05565 0.08154 -0.01981 -0.08418 34 2PY -0.06363 -0.03244 0.02015 -0.02893 0.06876 35 2PZ -0.27998 0.07912 0.00690 0.00976 0.07525 36 3S 0.04080 -0.01183 0.05618 0.11599 1.07938 37 3PX -0.01430 -0.03953 0.08283 0.09598 -0.21342 38 3PY -0.03067 -0.02296 0.02182 -0.18084 0.23153 39 3PZ -0.13283 0.04259 -0.00133 -0.02968 0.28193 40 4XX 0.00790 -0.00484 -0.00408 0.00045 -0.00140 41 4YY 0.01234 -0.00013 0.00293 0.00095 -0.00171 42 4ZZ -0.02372 0.00617 -0.00061 -0.00336 -0.00755 43 4XY -0.00190 -0.00259 0.00843 -0.00431 0.00562 44 4XZ 0.00784 -0.00472 -0.00285 0.00364 -0.00381 45 4YZ -0.00491 -0.00271 -0.00057 -0.00392 0.00485 46 4 C 1S -0.01037 -0.00178 0.00229 -0.00367 -0.06510 47 2S 0.02519 0.00433 0.00011 0.03407 0.08685 48 2PX -0.01227 0.05572 -0.08155 0.01976 -0.08417 49 2PY 0.06359 -0.03241 0.02016 -0.02894 -0.06873 50 2PZ 0.28009 0.07869 0.00690 0.00972 -0.07526 51 3S 0.04080 0.01183 -0.05620 -0.11608 1.07942 52 3PX -0.01425 0.03958 -0.08284 -0.09607 -0.21338 53 3PY 0.03064 -0.02296 0.02183 -0.18081 -0.23143 54 3PZ 0.13289 0.04241 -0.00130 -0.02979 -0.28192 55 4XX 0.00791 0.00482 0.00408 -0.00044 -0.00139 56 4YY 0.01234 0.00012 -0.00293 -0.00095 -0.00171 57 4ZZ -0.02373 -0.00613 0.00061 0.00336 -0.00756 58 4XY 0.00190 -0.00260 0.00843 -0.00430 -0.00562 59 4XZ -0.00785 -0.00471 -0.00286 0.00364 0.00381 60 4YZ -0.00491 0.00272 0.00057 0.00392 0.00485 61 5 C 1S -0.00731 -0.00424 -0.02959 -0.00330 -0.05708 62 2S 0.01542 0.01291 0.05239 -0.00196 0.08914 63 2PX -0.01109 -0.02838 0.18320 -0.01056 0.05209 64 2PY -0.02003 0.00350 0.17141 0.00851 -0.06660 65 2PZ -0.16172 -0.18731 -0.02681 -0.00494 0.05215 66 3S 0.03152 0.00183 0.24741 0.10318 0.77670 67 3PX -0.00386 -0.00019 0.10306 -0.03879 0.29801 68 3PY -0.02507 -0.01067 0.14980 0.11837 -0.28126 69 3PZ -0.07737 -0.11078 -0.03836 0.15881 0.23167 70 4XX 0.00490 0.00470 -0.00117 0.00444 0.00439 71 4YY 0.00568 0.00450 0.00038 0.00690 -0.00530 72 4ZZ -0.01211 -0.01042 -0.00371 -0.01144 -0.00692 73 4XY -0.00536 -0.00231 0.00659 -0.00180 0.00397 74 4XZ -0.00916 0.00040 -0.00143 0.01134 0.00661 75 4YZ 0.00828 0.01180 0.00088 0.02900 -0.00268 76 6 H 1S 0.08920 -0.07816 0.01251 -0.07822 -0.03797 77 2S 0.07795 -0.05735 0.05498 -0.29959 -0.56876 78 7 H 1S -0.11085 0.13246 0.02822 0.10820 -0.00814 79 2S -0.12762 0.11777 0.05301 0.34885 -0.65475 80 8 H 1S -0.20177 0.06046 -0.00063 -0.01448 -0.00276 81 2S -0.21779 0.05616 0.00205 -0.01582 -0.71576 82 9 H 1S 0.08624 -0.01068 -0.05008 0.02222 -0.03232 83 2S 0.07919 -0.01073 -0.06136 0.15935 -0.66992 84 10 H 1S 0.08626 0.01048 0.05008 -0.02220 -0.03231 85 2S 0.07921 0.01053 0.06136 -0.15928 -0.66978 86 11 H 1S -0.20186 -0.06015 0.00063 0.01449 -0.00277 87 2S -0.21787 -0.05582 -0.00203 0.01574 -0.71582 88 12 H 1S -0.11106 -0.13228 -0.02819 -0.10820 -0.00811 89 2S -0.12780 -0.11755 -0.05297 -0.34908 -0.65454 90 13 H 1S 0.08933 0.07805 -0.01253 0.07822 -0.03799 91 2S 0.07805 0.05725 -0.05500 0.29947 -0.56891 92 14 O 1S -0.00015 0.00000 0.00000 -0.00001 -0.00680 93 2S -0.00417 0.00000 0.00000 0.00002 -0.02163 94 2PX -0.00646 -0.00019 0.00000 0.00005 0.02306 95 2PY 0.00004 0.02518 0.54455 -0.02799 0.00000 96 2PZ 0.00034 0.44928 -0.04209 -0.38616 0.00003 97 3S 0.01917 -0.00002 -0.00001 0.00001 0.25472 98 3PX -0.01033 -0.00012 0.00001 0.00005 -0.07329 99 3PY 0.00003 0.01667 0.39106 -0.03922 -0.00001 100 3PZ 0.00022 0.29358 -0.03220 -0.39543 -0.00001 101 4XX -0.00127 0.00002 0.00000 0.00001 -0.00344 102 4YY -0.00138 0.00000 0.00000 0.00000 -0.01080 103 4ZZ -0.00208 -0.00001 0.00000 0.00000 -0.01506 104 4XY 0.00000 -0.00139 -0.01647 0.00025 0.00000 105 4XZ -0.00002 -0.02626 0.00141 -0.00289 0.00000 106 4YZ 0.00092 0.00000 0.00000 0.00000 -0.00232 26 27 28 29 30 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.11686 0.13638 0.14608 0.15959 0.15988 1 1 C 1S 0.00003 0.00001 0.01663 -0.00005 -0.03102 2 2S -0.00003 -0.00001 0.02815 0.00008 0.05978 3 2PX -0.00002 0.00000 -0.01138 -0.00012 -0.06638 4 2PY 0.00829 0.02065 -0.00003 -0.10202 0.00022 5 2PZ 0.14972 0.04693 -0.00009 0.07462 -0.00010 6 3S -0.00045 -0.00025 -0.47390 0.00049 0.29494 7 3PX -0.00014 -0.00008 -0.32470 -0.00012 -0.06667 8 3PY -0.03586 -0.16577 -0.00003 -0.26189 0.00046 9 3PZ 0.30267 0.09385 -0.00016 0.03801 -0.00002 10 4XX 0.00002 0.00000 0.00686 0.00000 -0.00071 11 4YY 0.00000 0.00000 0.00579 -0.00001 -0.00636 12 4ZZ -0.00001 0.00000 -0.00796 0.00000 0.00061 13 4XY 0.00242 0.00511 0.00000 0.00259 -0.00001 14 4XZ 0.00416 -0.00113 0.00000 -0.00062 0.00000 15 4YZ 0.00000 0.00000 -0.00131 -0.00002 -0.01063 16 2 C 1S -0.00360 -0.07364 -0.09088 0.03352 0.02445 17 2S -0.01694 0.07509 0.10051 -0.03945 -0.03313 18 2PX -0.01980 0.02698 -0.05613 0.01266 -0.06084 19 2PY -0.03159 0.20082 0.06099 -0.06888 -0.04632 20 2PZ -0.14814 -0.06718 -0.05166 0.02707 -0.25446 21 3S 0.20669 1.38352 1.46969 -0.52785 -0.38124 22 3PX -0.08915 0.18456 -0.28331 0.24681 -0.16173 23 3PY -0.20722 0.51542 0.24244 -0.30950 -0.20603 24 3PZ -0.30252 -0.20665 -0.15610 0.04547 -0.67895 25 4XX 0.00245 -0.00316 -0.01204 0.00564 0.00360 26 4YY -0.00204 -0.00270 0.00098 -0.00015 0.00652 27 4ZZ -0.00211 -0.01100 -0.00578 0.00186 -0.00645 28 4XY 0.00429 -0.00098 0.00047 0.01222 -0.00523 29 4XZ 0.01425 0.00087 0.00597 0.00327 0.00509 30 4YZ 0.00431 -0.00270 0.00156 0.00225 0.00762 31 3 C 1S 0.01388 -0.03401 0.07757 -0.11769 -0.00740 32 2S 0.00315 0.02710 -0.08284 0.11778 0.00079 33 2PX -0.06975 -0.09511 -0.00072 -0.10086 -0.06607 34 2PY 0.02458 0.03946 -0.09313 -0.03540 0.06243 35 2PZ -0.22414 0.01648 -0.02148 0.00425 -0.13465 36 3S -0.37668 0.71975 -1.27825 2.03005 0.20863 37 3PX -0.32631 -0.32738 -0.19660 -0.35914 -0.13225 38 3PY 0.16726 -0.12567 -0.39154 -0.22728 0.29107 39 3PZ -0.50406 0.07090 -0.06809 -0.09219 -0.37701 40 4XX -0.00294 -0.00284 0.01222 -0.00257 -0.00976 41 4YY -0.00845 0.00450 -0.00097 -0.02183 0.00351 42 4ZZ 0.01429 -0.00865 0.00695 -0.00160 0.00463 43 4XY 0.00028 -0.00028 0.00784 -0.00424 -0.00308 44 4XZ -0.01333 -0.00466 -0.00640 -0.00295 -0.00882 45 4YZ 0.00941 -0.00656 -0.00307 -0.00250 -0.00518 46 4 C 1S -0.01383 0.03405 0.07762 0.11762 -0.00784 47 2S -0.00321 -0.02715 -0.08289 -0.11774 0.00124 48 2PX 0.06975 0.09513 -0.00077 0.10064 -0.06643 49 2PY 0.02462 0.03952 0.09311 -0.03570 -0.06225 50 2PZ -0.22414 0.01649 0.02166 0.00475 0.13464 51 3S 0.37589 -0.72049 -1.27885 -2.02851 0.21635 52 3PX 0.32626 0.32732 -0.19675 0.35883 -0.13352 53 3PY 0.16749 -0.12546 0.39165 -0.22863 -0.29007 54 3PZ -0.50409 0.07092 0.06855 -0.09079 0.37737 55 4XX 0.00295 0.00285 0.01222 0.00252 -0.00977 56 4YY 0.00844 -0.00450 -0.00096 0.02184 0.00343 57 4ZZ -0.01428 0.00865 0.00695 0.00162 0.00462 58 4XY 0.00028 -0.00028 -0.00784 -0.00422 0.00309 59 4XZ -0.01333 -0.00466 0.00640 -0.00292 0.00883 60 4YZ -0.00942 0.00656 -0.00307 0.00248 -0.00519 61 5 C 1S 0.00355 0.07359 -0.09094 -0.03338 0.02457 62 2S 0.01701 -0.07503 0.10057 0.03928 -0.03325 63 2PX 0.01982 -0.02698 -0.05611 -0.01281 -0.06076 64 2PY -0.03155 0.20081 -0.06113 -0.06864 0.04665 65 2PZ -0.14812 -0.06717 0.05175 0.02802 0.25436 66 3S -0.20600 -1.38274 1.47077 0.52562 -0.38329 67 3PX 0.08903 -0.18467 -0.28328 -0.24709 -0.16074 68 3PY -0.20726 0.51533 -0.24286 -0.30858 0.20735 69 3PZ -0.30239 -0.20662 0.15619 0.04808 0.67882 70 4XX -0.00246 0.00315 -0.01205 -0.00562 0.00362 71 4YY 0.00204 0.00270 0.00098 0.00017 0.00652 72 4ZZ 0.00211 0.01100 -0.00579 -0.00188 -0.00644 73 4XY 0.00428 -0.00098 -0.00047 0.01224 0.00519 74 4XZ 0.01424 0.00087 -0.00598 0.00325 -0.00510 75 4YZ -0.00431 0.00270 0.00154 -0.00222 0.00763 76 6 H 1S 0.02558 -0.02162 0.00662 0.05681 0.05155 77 2S 0.42924 -0.91786 -0.52007 0.45654 1.01879 78 7 H 1S -0.01643 -0.03288 -0.03413 0.01089 -0.05720 79 2S -0.44709 -0.94431 -0.86721 0.39972 -0.74970 80 8 H 1S 0.07905 -0.02940 0.03411 -0.00478 0.03627 81 2S 0.96358 -0.37615 0.60320 -0.74322 0.45670 82 9 H 1S -0.05252 0.00245 -0.02080 -0.02431 -0.03061 83 2S -0.63726 -0.45416 0.50605 -0.98109 -0.65548 84 10 H 1S 0.05254 -0.00244 -0.02080 0.02421 -0.03070 85 2S 0.63772 0.45453 0.50585 0.97839 -0.65906 86 11 H 1S -0.07903 0.02941 0.03415 0.00490 0.03625 87 2S -0.96323 0.37648 0.60416 0.74468 0.45390 88 12 H 1S 0.01642 0.03287 -0.03412 -0.01108 -0.05716 89 2S 0.44671 0.94389 -0.86787 -0.40214 -0.74825 90 13 H 1S -0.02556 0.02162 0.00657 -0.05662 0.05178 91 2S -0.42934 0.91762 -0.52089 -0.45245 1.02061 92 14 O 1S -0.00002 -0.00001 -0.02938 0.00001 0.00410 93 2S 0.00003 0.00002 0.04975 -0.00005 -0.01723 94 2PX -0.00004 -0.00002 -0.05605 0.00003 0.01327 95 2PY -0.01369 0.02431 -0.00001 -0.00522 0.00000 96 2PZ -0.12644 -0.02375 0.00005 -0.02724 0.00004 97 3S 0.00022 0.00014 0.44006 -0.00003 -0.02179 98 3PX -0.00009 -0.00007 -0.20248 0.00005 0.02327 99 3PY -0.00039 0.02650 0.00001 0.05861 -0.00010 100 3PZ -0.14690 -0.03357 0.00001 -0.02558 0.00002 101 4XX 0.00000 0.00000 0.00976 -0.00001 -0.00362 102 4YY 0.00000 0.00000 -0.01252 0.00000 -0.00090 103 4ZZ -0.00001 -0.00001 -0.01275 -0.00001 -0.00228 104 4XY -0.00086 -0.00407 0.00000 0.00057 0.00000 105 4XZ -0.00205 -0.00087 0.00001 -0.00292 0.00000 106 4YZ 0.00000 0.00000 0.00036 0.00000 0.00166 31 32 33 34 35 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.17363 0.19382 0.19966 0.21926 0.25201 1 1 C 1S -0.08098 -0.00002 0.00571 -0.00003 -0.13676 2 2S 0.11564 0.00002 -0.00299 0.00004 0.17841 3 2PX -0.16202 -0.00005 0.07738 0.00002 -0.15169 4 2PY -0.00004 0.20985 0.00005 -0.22593 0.00005 5 2PZ 0.00008 -0.00727 0.00000 -0.13768 0.00016 6 3S 1.22645 0.00038 -0.23805 0.00060 2.67244 7 3PX -0.48527 -0.00041 0.54876 0.00015 -0.87355 8 3PY -0.00008 0.32673 0.00005 -0.61368 0.00022 9 3PZ 0.00016 -0.25352 -0.00022 -0.35200 0.00047 10 4XX 0.00142 0.00001 -0.02561 -0.00001 -0.02389 11 4YY -0.02662 -0.00001 0.01726 -0.00001 0.00762 12 4ZZ 0.00600 0.00000 0.00576 0.00001 0.00888 13 4XY 0.00000 0.00829 0.00001 0.00252 0.00000 14 4XZ 0.00000 -0.00216 -0.00001 -0.00688 -0.00001 15 4YZ 0.01180 -0.00001 0.00506 0.00000 -0.00462 16 2 C 1S 0.00986 0.04226 -0.01795 -0.02170 0.06938 17 2S -0.00557 -0.06425 0.01785 0.02372 -0.05741 18 2PX -0.24876 0.07681 0.09458 0.06246 0.04168 19 2PY 0.06940 0.09979 0.07534 0.06690 0.24562 20 2PZ 0.10572 0.13590 0.11662 0.18551 -0.03819 21 3S -0.22162 -0.53263 0.31358 0.41334 -1.31513 22 3PX -0.82202 0.10320 0.39727 0.56531 0.05088 23 3PY 0.21035 0.22527 -0.06002 0.19869 1.38025 24 3PZ 0.40282 0.51630 0.56583 0.75579 -0.25676 25 4XX -0.01571 0.01540 0.01540 -0.00715 0.00592 26 4YY 0.01208 -0.00147 -0.01789 -0.00164 0.01592 27 4ZZ 0.00518 -0.00459 -0.00303 0.00281 -0.01448 28 4XY -0.02018 -0.01613 -0.00420 0.01698 -0.01520 29 4XZ 0.00592 -0.00563 0.00746 0.00047 0.00050 30 4YZ -0.00089 0.00308 0.00351 0.00330 -0.00375 31 3 C 1S 0.01650 0.01608 -0.00628 -0.02414 -0.02042 32 2S -0.02368 -0.01241 0.02208 0.00329 0.01091 33 2PX -0.23912 -0.02229 -0.02509 0.01474 0.11392 34 2PY -0.03374 0.29087 0.09329 -0.13572 -0.10511 35 2PZ 0.00800 -0.03748 -0.23947 -0.19349 -0.00362 36 3S -0.24438 -0.28529 -0.05643 0.64884 0.37032 37 3PX -0.64747 -0.19221 -0.05311 0.13171 0.77428 38 3PY -0.09147 1.03483 0.29571 -0.76211 -0.02993 39 3PZ -0.04255 -0.11704 -1.14448 -0.78351 -0.06075 40 4XX 0.00556 -0.01452 -0.00952 0.01005 -0.02820 41 4YY 0.00069 0.01584 0.00458 -0.01575 0.01939 42 4ZZ -0.00545 -0.00016 0.00311 0.00506 0.00486 43 4XY 0.02413 0.00082 0.00840 -0.00113 0.00041 44 4XZ 0.00205 0.00509 0.00714 0.01305 -0.00176 45 4YZ 0.00141 0.01423 -0.01031 0.00011 -0.00001 46 4 C 1S 0.01652 -0.01607 -0.00628 0.02415 -0.02046 47 2S -0.02369 0.01238 0.02209 -0.00329 0.01094 48 2PX -0.23907 0.02236 -0.02506 -0.01463 0.11413 49 2PY 0.03370 0.29101 -0.09302 -0.13561 0.10503 50 2PZ -0.00804 -0.03777 0.23928 -0.19364 0.00370 51 3S -0.24478 0.28527 -0.05642 -0.64916 0.37136 52 3PX -0.64732 0.19239 -0.05295 -0.13155 0.77536 53 3PY 0.09123 1.03522 -0.29486 -0.76178 0.02989 54 3PZ 0.04235 -0.11839 1.14388 -0.78435 0.06113 55 4XX 0.00555 0.01453 -0.00951 -0.01005 -0.02820 56 4YY 0.00070 -0.01584 0.00457 0.01575 0.01939 57 4ZZ -0.00545 0.00016 0.00311 -0.00505 0.00487 58 4XY -0.02413 0.00083 -0.00840 -0.00113 -0.00041 59 4XZ -0.00205 0.00510 -0.00712 0.01306 0.00174 60 4YZ 0.00141 -0.01422 -0.01033 -0.00011 -0.00001 61 5 C 1S 0.00987 -0.04224 -0.01798 0.02169 0.06941 62 2S -0.00559 0.06422 0.01790 -0.02375 -0.05745 63 2PX -0.24879 -0.07693 0.09442 -0.06253 0.04185 64 2PY -0.06942 0.09981 -0.07521 0.06678 -0.24570 65 2PZ -0.10567 0.13598 -0.11640 0.18569 0.03819 66 3S -0.22186 0.53222 0.31400 -0.41283 -1.31586 67 3PX -0.82219 -0.10360 0.39676 -0.56555 0.05195 68 3PY -0.21041 0.22497 0.06034 0.19848 -1.38065 69 3PZ -0.40255 0.51684 -0.56496 0.75654 0.25687 70 4XX -0.01571 -0.01542 0.01538 0.00715 0.00593 71 4YY 0.01208 0.00149 -0.01788 0.00164 0.01591 72 4ZZ 0.00517 0.00459 -0.00303 -0.00281 -0.01449 73 4XY 0.02019 -0.01613 0.00419 0.01698 0.01519 74 4XZ -0.00592 -0.00561 -0.00747 0.00047 -0.00049 75 4YZ -0.00088 -0.00308 0.00351 -0.00331 -0.00375 76 6 H 1S -0.00559 -0.05775 -0.03274 0.02454 -0.04122 77 2S -0.05374 -0.53768 -0.72965 -0.92724 -0.48260 78 7 H 1S 0.03425 -0.00074 -0.01963 0.02606 -0.07410 79 2S 0.52212 0.68204 0.37527 0.56490 -0.29456 80 8 H 1S -0.02149 -0.00083 0.03191 0.04923 0.03371 81 2S -0.02718 0.14797 1.15661 0.81213 0.07345 82 9 H 1S -0.07905 -0.06455 -0.01288 0.03917 -0.02195 83 2S -0.62631 -0.85805 -0.81626 -0.04958 0.47548 84 10 H 1S -0.07906 0.06456 -0.01283 -0.03919 -0.02194 85 2S -0.62608 0.85916 -0.81521 0.05057 0.47563 86 11 H 1S -0.02150 0.00079 0.03188 -0.04922 0.03375 87 2S -0.02733 -0.14926 1.15588 -0.81277 0.07379 88 12 H 1S 0.03422 0.00073 -0.01966 -0.02608 -0.07414 89 2S 0.52204 -0.68246 0.37429 -0.56592 -0.29445 90 13 H 1S -0.00560 0.05778 -0.03267 -0.02457 -0.04124 91 2S -0.05356 0.53823 -0.72854 0.92736 -0.48307 92 14 O 1S -0.00585 -0.00001 0.02571 0.00002 0.02790 93 2S 0.02398 0.00000 -0.03232 -0.00003 -0.09809 94 2PX 0.01349 -0.00002 0.06612 0.00004 0.15956 95 2PY 0.00001 -0.09182 -0.00003 0.07848 0.00003 96 2PZ -0.00005 0.04825 0.00006 0.10994 -0.00007 97 3S 0.05276 0.00027 -0.41583 -0.00025 -0.13913 98 3PX 0.01193 -0.00009 0.16799 0.00011 0.23765 99 3PY 0.00002 -0.13173 -0.00004 0.15784 -0.00002 100 3PZ -0.00008 0.07258 0.00013 0.13341 -0.00015 101 4XX 0.00777 0.00000 0.00621 0.00000 -0.01082 102 4YY -0.00809 -0.00001 0.01444 0.00000 -0.00960 103 4ZZ 0.00891 -0.00001 0.01105 0.00001 -0.00093 104 4XY 0.00000 -0.00618 0.00000 0.00265 0.00000 105 4XZ 0.00000 -0.00235 0.00000 0.00430 -0.00001 106 4YZ 0.00381 0.00000 -0.00022 0.00000 -0.00220 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.26031 0.32022 0.33496 0.50677 0.53416 1 1 C 1S -0.00005 -0.02739 0.00002 -0.00001 0.01152 2 2S 0.00008 -0.01735 0.00001 -0.00006 -0.16602 3 2PX -0.00005 0.19727 -0.00011 -0.00009 0.16565 4 2PY 0.03692 0.00042 0.56974 0.10119 0.00004 5 2PZ -0.01673 0.00002 -0.14648 0.52845 0.00017 6 3S 0.00110 0.86665 -0.00066 -0.00003 0.01573 7 3PX -0.00007 2.94700 -0.00194 0.00029 0.40081 8 3PY 0.10311 0.00124 1.75662 -0.15385 -0.00012 9 3PZ 0.18044 0.00032 -0.20701 -0.36616 -0.00014 10 4XX 0.00000 -0.00727 0.00000 -0.00001 -0.03758 11 4YY 0.00000 -0.02380 0.00001 -0.00002 -0.00566 12 4ZZ 0.00000 0.03294 -0.00002 0.00001 -0.00222 13 4XY 0.00934 0.00000 0.00485 0.02325 -0.00001 14 4XZ -0.00424 0.00000 -0.00480 0.02225 0.00001 15 4YZ 0.00000 0.00582 -0.00002 0.00000 0.01094 16 2 C 1S 0.06196 -0.02866 0.05231 0.00207 -0.02241 17 2S -0.05039 -0.06229 -0.02777 -0.06352 -0.00563 18 2PX 0.14817 -0.19617 -0.16222 0.11864 0.20930 19 2PY 0.07724 0.10992 0.09007 0.15190 0.08750 20 2PZ -0.17190 -0.06798 0.04040 0.14279 -0.15485 21 3S -1.31104 1.50023 -1.13383 0.32128 0.23247 22 3PX 1.03923 -0.64368 -1.02241 -0.11441 -0.41820 23 3PY 0.61092 -0.96566 0.97820 -0.29374 -0.61801 24 3PZ -0.57599 -0.00180 0.02046 -0.17356 0.28146 25 4XX 0.01870 0.01467 0.01621 0.02223 -0.04060 26 4YY -0.00610 -0.02410 0.01744 0.01259 -0.02622 27 4ZZ -0.00733 0.00029 -0.02027 -0.03331 0.04809 28 4XY 0.00332 -0.00616 -0.02332 0.02473 -0.01463 29 4XZ -0.01105 -0.00507 0.01122 0.02997 -0.00301 30 4YZ -0.01543 -0.00165 -0.00718 0.03505 -0.00403 31 3 C 1S -0.06813 0.01567 -0.03247 -0.00381 0.01397 32 2S 0.02375 0.03133 0.02269 0.10006 0.02848 33 2PX 0.23693 0.06272 -0.07399 0.20952 -0.15124 34 2PY 0.07520 -0.01863 -0.19688 -0.15897 -0.45974 35 2PZ -0.05504 0.04388 -0.07582 0.16771 -0.18703 36 3S 1.57921 -0.82414 0.71532 -0.47903 -0.06477 37 3PX 1.52037 -0.46488 -0.05493 -0.32685 -0.12844 38 3PY -0.14596 -0.33132 -1.15111 0.28449 0.67561 39 3PZ -0.28045 0.50160 -0.28012 -0.18591 0.40608 40 4XX -0.01361 -0.00551 -0.00362 -0.03367 -0.02189 41 4YY -0.00110 0.00441 -0.00052 -0.03112 0.07763 42 4ZZ 0.00585 0.00249 0.00292 0.06320 -0.02971 43 4XY 0.00110 0.02394 0.00392 0.01738 -0.02590 44 4XZ 0.01538 -0.00499 -0.00384 -0.03568 0.01925 45 4YZ 0.00065 0.00056 -0.02289 0.02386 0.04608 46 4 C 1S 0.06812 0.01570 0.03246 0.00381 0.01397 47 2S -0.02374 0.03133 -0.02275 -0.10006 0.02845 48 2PX -0.23686 0.06297 0.07388 -0.20935 -0.15128 49 2PY 0.07529 0.01845 -0.19689 -0.15915 0.45970 50 2PZ -0.05504 -0.04398 -0.07570 0.16767 0.18709 51 3S -1.57912 -0.82468 -0.71446 0.47901 -0.06468 52 3PX -1.51995 -0.46439 0.05532 0.32668 -0.12841 53 3PY -0.14582 0.33026 -1.15151 0.28477 -0.67547 54 3PZ -0.28050 -0.50154 -0.27946 -0.18590 -0.40616 55 4XX 0.01359 -0.00551 0.00364 0.03368 -0.02188 56 4YY 0.00112 0.00440 0.00052 0.03109 0.07765 57 4ZZ -0.00585 0.00250 -0.00293 -0.06319 -0.02974 58 4XY 0.00109 -0.02394 0.00395 0.01734 0.02591 59 4XZ 0.01538 0.00499 -0.00385 -0.03567 -0.01927 60 4YZ -0.00065 0.00060 0.02290 -0.02387 0.04606 61 5 C 1S -0.06191 -0.02873 -0.05229 -0.00206 -0.02241 62 2S 0.05034 -0.06226 0.02786 0.06346 -0.00564 63 2PX -0.14819 -0.19588 0.16245 -0.11888 0.20917 64 2PY 0.07706 -0.10991 0.09023 0.15183 -0.08759 65 2PZ -0.17186 0.06787 0.04023 0.14273 0.15491 66 3S 1.31026 1.50164 1.13210 -0.32089 0.23238 67 3PX -1.03948 -0.64184 1.02317 0.11467 -0.41815 68 3PY 0.61004 0.96664 0.97700 -0.29367 0.61811 69 3PZ -0.57576 0.00105 0.02008 -0.17346 -0.28165 70 4XX -0.01869 0.01466 -0.01623 -0.02219 -0.04061 71 4YY 0.00612 -0.02411 -0.01740 -0.01260 -0.02624 72 4ZZ 0.00731 0.00030 0.02027 0.03329 0.04811 73 4XY 0.00333 0.00611 -0.02333 0.02474 0.01464 74 4XZ -0.01104 0.00509 0.01124 0.02998 0.00303 75 4YZ 0.01543 -0.00160 0.00721 -0.03505 -0.00402 76 6 H 1S -0.05252 -0.05112 -0.02454 0.18569 -0.10096 77 2S 0.06805 0.30610 -0.01919 -0.05336 0.19067 78 7 H 1S -0.01612 -0.00974 -0.07633 -0.20643 0.19874 79 2S -0.46005 -0.20294 0.13108 0.00070 0.00209 80 8 H 1S 0.03627 -0.02476 0.02413 0.29068 -0.17076 81 2S 0.08623 -0.29613 0.13680 -0.06078 -0.04027 82 9 H 1S 0.00903 -0.07175 -0.01124 -0.20744 0.03674 83 2S 0.39099 0.33044 0.06809 0.12709 -0.13734 84 10 H 1S -0.00906 -0.07175 0.01134 0.20734 0.03684 85 2S -0.39057 0.33073 -0.06858 -0.12698 -0.13734 86 11 H 1S -0.03626 -0.02468 -0.02413 -0.29066 -0.17090 87 2S -0.08631 -0.29598 -0.13631 0.06073 -0.04024 88 12 H 1S 0.01606 -0.00974 0.07631 0.20635 0.19886 89 2S 0.45982 -0.20260 -0.13076 -0.00070 0.00215 90 13 H 1S 0.05249 -0.05100 0.02467 -0.18571 -0.10103 91 2S -0.06824 0.30530 0.01876 0.05334 0.19069 92 14 O 1S 0.00002 0.11754 -0.00008 0.00001 0.01023 93 2S -0.00002 -0.08432 0.00007 -0.00008 0.06762 94 2PX 0.00006 0.13124 -0.00010 0.00002 -0.01524 95 2PY -0.12614 -0.00010 -0.14467 0.00193 0.00001 96 2PZ 0.01077 0.00004 0.04351 -0.01713 0.00000 97 3S -0.00032 -2.57933 0.00172 -0.00005 -0.41720 98 3PX 0.00018 0.98907 -0.00068 0.00005 0.13381 99 3PY -0.09348 -0.00026 -0.41132 0.01357 0.00003 100 3PZ -0.03452 0.00032 0.06138 0.01617 0.00007 101 4XX 0.00000 0.00422 0.00000 -0.00001 0.03825 102 4YY 0.00001 0.07172 -0.00005 -0.00001 0.01844 103 4ZZ 0.00001 0.08192 -0.00004 -0.00004 0.03262 104 4XY -0.00449 -0.00001 -0.01524 -0.00787 0.00000 105 4XZ 0.00374 -0.00002 0.00747 -0.03696 -0.00001 106 4YZ 0.00000 0.00354 -0.00002 0.00000 0.01030 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.54563 0.56631 0.59354 0.60473 0.63501 1 1 C 1S 0.00001 0.01433 0.00002 0.06471 0.00001 2 2S -0.00004 0.05532 -0.00001 -0.24746 -0.00011 3 2PX -0.00007 0.06652 -0.00006 0.07215 -0.00021 4 2PY -0.02351 -0.00009 -0.12384 0.00017 0.12867 5 2PZ 0.36456 -0.00018 0.16995 0.00001 0.50639 6 3S -0.00007 0.24525 0.00036 1.28571 -0.00029 7 3PX 0.00023 -0.72036 0.00038 1.01544 -0.00031 8 3PY -0.11843 0.00017 0.18524 -0.00038 -0.33936 9 3PZ -0.26189 0.00029 -0.11386 0.00015 -0.86974 10 4XX 0.00000 -0.01568 0.00004 0.10912 -0.00001 11 4YY -0.00001 0.11234 0.00004 0.05393 -0.00002 12 4ZZ 0.00000 -0.04222 -0.00003 -0.06585 0.00000 13 4XY 0.01165 0.00000 -0.12047 0.00005 -0.02194 14 4XZ -0.00229 -0.00002 0.00818 0.00001 0.00162 15 4YZ -0.00001 -0.01629 0.00005 0.00040 -0.00001 16 2 C 1S 0.01175 -0.00953 -0.00185 -0.03603 -0.01707 17 2S 0.01563 0.14522 0.16243 0.28404 0.15669 18 2PX -0.35486 -0.01379 0.33915 0.13931 -0.28743 19 2PY -0.10130 -0.48139 -0.56790 -0.34209 -0.09911 20 2PZ 0.14556 0.14884 0.11768 0.01327 -0.04513 21 3S 0.38600 -0.24693 -0.35414 -0.47112 -0.59968 22 3PX 0.51861 0.17786 -0.21386 -0.26247 0.57114 23 3PY 0.24299 0.77551 1.28629 0.43483 0.34771 24 3PZ -0.25388 -0.26128 -0.36288 0.10411 0.18071 25 4XX 0.04949 0.06651 -0.01320 -0.02016 -0.03915 26 4YY 0.01649 -0.02604 0.06574 -0.00376 0.00564 27 4ZZ -0.03165 -0.02555 -0.02615 0.02175 0.02289 28 4XY 0.03835 -0.01471 0.00895 -0.02911 -0.04766 29 4XZ -0.02319 -0.02527 -0.00200 0.03908 0.00675 30 4YZ -0.01616 -0.02220 -0.01679 0.01120 0.00194 31 3 C 1S 0.01653 -0.00003 -0.00912 0.00328 0.03318 32 2S 0.03567 0.00106 0.02811 -0.13372 -0.33724 33 2PX 0.33511 0.21399 -0.09198 -0.43647 -0.38501 34 2PY 0.05925 -0.13006 -0.09489 -0.11261 0.34516 35 2PZ -0.22064 -0.19966 -0.10922 0.33236 0.19149 36 3S 0.01988 0.42763 0.28136 -0.07237 1.18182 37 3PX -0.74744 -0.24801 0.39409 0.72357 1.17531 38 3PY 0.12365 0.18147 -0.02539 -0.04456 -0.95635 39 3PZ 0.44212 0.32794 0.09279 -0.74815 -0.58229 40 4XX 0.06103 0.02518 0.01778 -0.03293 -0.00602 41 4YY 0.01664 0.02496 -0.00214 -0.02779 0.03392 42 4ZZ -0.05085 -0.03508 -0.00355 0.03021 -0.01882 43 4XY 0.01024 0.05165 -0.02324 0.03442 0.00540 44 4XZ -0.03039 -0.02831 -0.00406 -0.00225 0.01076 45 4YZ -0.01634 0.02963 -0.01165 -0.02054 0.01107 46 4 C 1S -0.01653 -0.00003 0.00911 0.00327 -0.03318 47 2S -0.03567 0.00105 -0.02815 -0.13369 0.33721 48 2PX -0.33515 0.21393 0.09178 -0.43650 0.38511 49 2PY 0.05926 0.13005 -0.09502 0.11264 0.34519 50 2PZ -0.22062 0.19962 -0.10958 -0.33223 0.19163 51 3S -0.01994 0.42769 -0.28166 -0.07210 -1.18133 52 3PX 0.74752 -0.24788 -0.39360 0.72379 -1.17531 53 3PY 0.12366 -0.18138 -0.02501 0.04472 -0.95643 54 3PZ 0.44206 -0.32781 0.09376 0.74801 -0.58260 55 4XX -0.06103 0.02517 -0.01781 -0.03291 0.00604 56 4YY -0.01663 0.02496 0.00209 -0.02778 -0.03391 57 4ZZ 0.05085 -0.03509 0.00359 0.03020 0.01879 58 4XY 0.01024 -0.05164 -0.02327 -0.03440 0.00538 59 4XZ -0.03038 0.02829 -0.00406 0.00225 0.01078 60 4YZ 0.01634 0.02963 0.01162 -0.02054 -0.01106 61 5 C 1S -0.01175 -0.00953 0.00184 -0.03603 0.01708 62 2S -0.01566 0.14518 -0.16228 0.28419 -0.15670 63 2PX 0.35486 -0.01380 -0.33903 0.13957 0.28728 64 2PY -0.10130 0.48133 -0.56760 0.34253 -0.09905 65 2PZ 0.14553 -0.14876 0.11787 -0.01342 -0.04526 66 3S -0.38578 -0.24684 0.35390 -0.47163 0.59979 67 3PX -0.51863 0.17790 0.21368 -0.26278 -0.57058 68 3PY 0.24312 -0.77543 1.28574 -0.43596 0.34739 69 3PZ -0.25384 0.26110 -0.36340 -0.10390 0.18111 70 4XX -0.04950 0.06650 0.01320 -0.02017 0.03916 71 4YY -0.01648 -0.02606 -0.06573 -0.00372 -0.00561 72 4ZZ 0.03164 -0.02554 0.02614 0.02174 -0.02292 73 4XY 0.03836 0.01473 0.00897 0.02908 -0.04766 74 4XZ -0.02319 0.02525 -0.00204 -0.03908 0.00677 75 4YZ 0.01615 -0.02222 0.01678 0.01118 -0.00194 76 6 H 1S -0.03855 -0.24659 -0.06030 -0.06073 0.01813 77 2S -0.10392 0.02541 -0.30805 -0.09370 -0.05469 78 7 H 1S -0.09841 -0.07103 -0.16562 -0.11525 -0.01369 79 2S -0.08710 -0.08913 -0.22158 0.00708 -0.04212 80 8 H 1S -0.22093 -0.08686 -0.02295 0.17129 0.12966 81 2S -0.03691 -0.06822 -0.00184 0.19835 0.30894 82 9 H 1S 0.05460 -0.27475 -0.01055 -0.00804 0.15575 83 2S -0.15521 0.02123 -0.01947 0.21993 0.34618 84 10 H 1S -0.05460 -0.27472 0.01054 -0.00802 -0.15581 85 2S 0.15525 0.02126 0.01967 0.21989 -0.34610 86 11 H 1S 0.22093 -0.08685 0.02315 0.17122 -0.12971 87 2S 0.03690 -0.06819 0.00209 0.19839 -0.30908 88 12 H 1S 0.09841 -0.07095 0.16559 -0.11533 0.01362 89 2S 0.08708 -0.08917 0.22163 0.00697 0.04192 90 13 H 1S 0.03854 -0.24664 0.06022 -0.06083 -0.01819 91 2S 0.10396 0.02548 0.30793 -0.09401 0.05455 92 14 O 1S 0.00000 -0.01143 0.00001 0.02667 -0.00002 93 2S 0.00003 -0.08377 0.00004 -0.01410 0.00004 94 2PX -0.00003 0.07421 -0.00006 -0.15181 -0.00004 95 2PY -0.14217 0.00001 0.16747 -0.00005 -0.01284 96 2PZ 0.05150 0.00001 0.03344 0.00006 0.14204 97 3S -0.00014 0.56298 -0.00037 -1.01922 0.00046 98 3PX 0.00003 -0.15624 0.00014 0.50985 -0.00028 99 3PY 0.04659 -0.00003 0.03308 0.00004 0.05192 100 3PZ -0.00975 -0.00010 -0.03103 0.00014 0.05370 101 4XX 0.00002 -0.01548 -0.00001 -0.07587 0.00001 102 4YY 0.00001 -0.02495 0.00002 0.02493 0.00000 103 4ZZ 0.00000 -0.05544 0.00001 0.02632 -0.00002 104 4XY -0.01581 0.00001 0.03570 -0.00002 -0.01081 105 4XZ -0.02276 0.00003 -0.01195 -0.00001 -0.03030 106 4YZ 0.00000 -0.00706 0.00001 0.00432 -0.00001 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.64702 0.65327 0.68090 0.70008 0.73530 1 1 C 1S 0.01598 -0.00001 -0.00001 0.06881 -0.00852 2 2S -0.21874 -0.00003 -0.00003 -0.22366 0.21216 3 2PX -0.39887 -0.00006 0.00021 -0.90479 -0.27182 4 2PY -0.00007 -0.20026 -0.51630 -0.00012 0.00052 5 2PZ 0.00026 -0.52550 0.03236 -0.00031 -0.00014 6 3S -0.65698 -0.00021 0.00046 -0.76093 -0.90027 7 3PX -0.28046 -0.00020 0.00003 1.83474 -0.44899 8 3PY 0.00049 0.20707 1.03309 0.00018 -0.00239 9 3PZ -0.00084 1.11125 -0.04226 0.00039 0.00024 10 4XX 0.07896 0.00006 -0.00001 0.14196 -0.03541 11 4YY -0.10133 -0.00007 0.00000 -0.04247 0.04857 12 4ZZ -0.01052 0.00000 0.00001 -0.05596 -0.00914 13 4XY 0.00001 -0.03047 -0.00907 0.00000 0.00003 14 4XZ 0.00002 0.00004 -0.00268 0.00006 -0.00001 15 4YZ -0.00013 0.00002 -0.00004 -0.00203 0.08704 16 2 C 1S -0.00835 -0.01334 -0.02922 0.00678 0.00768 17 2S 0.05585 0.08940 0.13779 -0.12733 -0.01703 18 2PX -0.56843 -0.16010 -0.24064 0.27161 -0.17948 19 2PY 0.04024 -0.16321 0.01768 0.14606 -0.04938 20 2PZ 0.14943 0.31109 0.04310 -0.04302 -0.35692 21 3S -0.36593 0.03598 -0.88770 0.98311 -0.12186 22 3PX 1.26210 0.26870 0.46396 -0.56092 0.65528 23 3PY 0.28088 0.40779 0.21509 -0.81430 0.47871 24 3PZ -0.45726 -0.77626 -0.15109 0.15884 1.18044 25 4XX -0.04540 0.01914 -0.02483 0.01006 0.01031 26 4YY 0.05130 0.01152 -0.02078 0.03257 -0.03510 27 4ZZ -0.01533 -0.02737 0.01672 -0.03164 0.03084 28 4XY 0.00053 0.01001 0.00704 -0.02025 -0.03729 29 4XZ -0.00466 0.02142 0.01063 -0.00046 -0.01024 30 4YZ -0.00675 0.00875 0.00441 -0.00315 -0.10543 31 3 C 1S 0.01858 0.03520 0.00030 -0.02196 -0.00353 32 2S -0.17668 -0.24173 -0.03258 0.05878 0.13713 33 2PX -0.25200 0.04099 -0.34566 0.15271 0.05505 34 2PY -0.21658 0.33564 -0.47126 0.03816 0.06889 35 2PZ -0.17695 0.22519 0.04501 -0.02292 0.24735 36 3S 0.95980 0.80358 -0.11896 -0.36259 -0.30627 37 3PX 0.75113 -0.11571 0.63616 -0.45046 0.21251 38 3PY 0.32342 -0.58145 1.15048 0.01211 -0.16550 39 3PZ 0.34718 -0.36306 -0.00171 0.09330 -1.09817 40 4XX 0.05013 -0.00594 0.03189 -0.06443 0.02247 41 4YY -0.00250 0.01962 -0.04543 0.02973 -0.01181 42 4ZZ -0.03853 0.00235 0.00346 0.00723 0.00769 43 4XY 0.01897 0.01625 0.01754 0.01620 0.04235 44 4XZ -0.01577 -0.04823 -0.02175 -0.00642 0.04953 45 4YZ 0.00569 0.02823 -0.00946 0.01328 -0.01432 46 4 C 1S 0.01864 -0.03516 -0.00030 -0.02197 -0.00353 47 2S -0.17713 0.24145 0.03254 0.05880 0.13705 48 2PX -0.25195 -0.04150 0.34560 0.15272 0.05537 49 2PY 0.21595 0.33596 -0.47126 -0.03818 -0.06961 50 2PZ 0.17657 0.22522 0.04502 0.02305 -0.24735 51 3S 0.96126 -0.80231 0.11887 -0.36247 -0.30611 52 3PX 0.75110 0.11711 -0.63626 -0.45022 0.21130 53 3PY -0.32246 -0.58189 1.15049 -0.01184 0.16821 54 3PZ -0.34660 -0.36291 -0.00202 -0.09340 1.09820 55 4XX 0.05011 0.00601 -0.03190 -0.06444 0.02238 56 4YY -0.00246 -0.01965 0.04543 0.02973 -0.01173 57 4ZZ -0.03853 -0.00238 -0.00346 0.00723 0.00768 58 4XY -0.01900 0.01621 0.01757 -0.01619 -0.04233 59 4XZ 0.01584 -0.04822 -0.02174 0.00642 -0.04953 60 4YZ 0.00574 -0.02824 0.00946 0.01328 -0.01433 61 5 C 1S -0.00837 0.01332 0.02922 0.00679 0.00769 62 2S 0.05593 -0.08924 -0.13775 -0.12734 -0.01691 63 2PX -0.56886 0.15913 0.24082 0.27168 -0.17877 64 2PY -0.04010 -0.16333 0.01770 -0.14604 0.04952 65 2PZ -0.14984 0.31102 0.04294 0.04318 0.35694 66 3S -0.36538 -0.03716 0.88761 0.98310 -0.12323 67 3PX 1.26307 -0.26676 -0.46452 -0.56094 0.65186 68 3PY -0.28106 0.40727 0.21523 0.81424 -0.47976 69 3PZ 0.45842 -0.77602 -0.15072 -0.15937 -1.18039 70 4XX -0.04537 -0.01921 0.02483 0.01005 0.01035 71 4YY 0.05132 -0.01148 0.02078 0.03258 -0.03519 72 4ZZ -0.01537 0.02739 -0.01671 -0.03163 0.03089 73 4XY -0.00051 0.01001 0.00702 0.02025 0.03720 74 4XZ 0.00462 0.02140 0.01062 0.00045 0.01023 75 4YZ -0.00675 -0.00877 -0.00438 -0.00320 -0.10543 76 6 H 1S -0.06178 -0.01798 -0.20919 -0.00779 -0.37091 77 2S -0.22004 -0.04443 -0.09400 0.20189 -0.29947 78 7 H 1S -0.07038 -0.15898 -0.11504 -0.01972 0.29925 79 2S -0.23880 -0.25277 -0.10914 0.16415 0.21213 80 8 H 1S 0.02036 0.19456 0.01100 -0.02925 -0.01619 81 2S -0.07974 0.07187 -0.01299 -0.12890 0.66026 82 9 H 1S 0.11838 -0.09605 -0.11725 -0.23545 0.13377 83 2S 0.22585 0.04882 -0.08440 0.02311 -0.09031 84 10 H 1S 0.11826 0.09638 0.11724 -0.23538 0.13383 85 2S 0.22603 -0.04851 0.08437 0.02330 -0.09011 86 11 H 1S 0.02071 -0.19446 -0.01102 -0.02925 -0.01620 87 2S -0.07964 -0.07166 0.01281 -0.12896 0.66028 88 12 H 1S -0.07061 0.15900 0.11493 -0.01962 0.29918 89 2S -0.23922 0.25256 0.10905 0.16421 0.21206 90 13 H 1S -0.06173 0.01788 0.20936 -0.00774 -0.37084 91 2S -0.21997 0.04408 0.09419 0.20186 -0.29910 92 14 O 1S -0.02804 0.00000 0.00001 -0.03225 -0.02275 93 2S -0.08722 -0.00015 -0.00001 0.18380 0.05073 94 2PX -0.13832 -0.00003 0.00003 -0.38090 0.09625 95 2PY 0.00008 -0.09654 -0.25118 -0.00006 -0.00009 96 2PZ 0.00002 -0.14119 0.03533 -0.00009 -0.00001 97 3S 0.65459 0.00024 -0.00024 -0.68644 0.57787 98 3PX -0.29448 0.00002 0.00019 -0.12755 -0.46585 99 3PY -0.00014 0.05607 -0.02822 0.00001 0.00039 100 3PZ 0.00000 -0.09524 -0.01397 0.00000 -0.00015 101 4XX -0.12281 -0.00011 0.00003 -0.14841 0.02033 102 4YY -0.00422 -0.00002 -0.00001 0.06514 0.03099 103 4ZZ -0.03510 -0.00003 0.00001 0.07670 -0.02083 104 4XY 0.00002 0.01055 0.02136 0.00000 -0.00008 105 4XZ -0.00005 0.03551 0.00074 -0.00005 0.00001 106 4YZ -0.01664 0.00000 -0.00001 0.00419 0.03689 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.78403 0.79824 0.82611 0.83809 0.85818 1 1 C 1S 0.00743 -0.00001 0.02156 0.00000 0.01366 2 2S -0.80928 -0.00018 0.69820 0.00001 0.46812 3 2PX 0.18333 -0.00015 -0.06602 0.00003 -0.04960 4 2PY -0.00004 -0.68259 -0.00029 -0.03656 -0.00006 5 2PZ -0.00001 0.20408 0.00015 -0.08715 0.00003 6 3S 3.37052 -0.00022 -0.65290 0.00002 -0.77474 7 3PX -0.66011 -0.00072 1.00893 -0.00007 0.50845 8 3PY 0.00020 3.38497 0.00148 -0.01664 0.00030 9 3PZ 0.00023 -0.73438 -0.00022 -0.24564 -0.00012 10 4XX 0.09729 -0.00012 0.17372 0.00000 0.05555 11 4YY -0.08797 0.00003 0.03641 0.00002 0.02578 12 4ZZ -0.04430 0.00001 -0.03068 -0.00001 0.01125 13 4XY 0.00000 -0.02179 0.00001 -0.00689 -0.00001 14 4XZ 0.00002 0.00772 0.00004 0.04515 0.00001 15 4YZ 0.01391 -0.00001 0.05765 0.00000 -0.00626 16 2 C 1S -0.00099 -0.01032 0.02234 0.00388 0.01600 17 2S -0.12737 0.09994 -0.04561 -0.01221 0.06886 18 2PX 0.15720 0.38098 0.05920 -0.11081 -0.11037 19 2PY -0.11792 0.13269 -0.08489 -0.20019 -0.19723 20 2PZ -0.11873 -0.12331 0.37962 -0.57553 -0.48925 21 3S -0.20316 -1.15484 0.58454 0.24000 0.07225 22 3PX -0.57635 -2.27033 -0.31271 0.22908 0.18735 23 3PY 1.42137 0.33119 -0.31688 0.53896 0.05938 24 3PZ -0.01401 0.38082 -0.53948 1.42392 1.10902 25 4XX -0.04871 0.04819 -0.03518 0.00577 0.02234 26 4YY -0.00036 -0.07899 0.01739 0.05087 0.02534 27 4ZZ 0.00047 0.01435 0.04241 -0.04457 -0.01413 28 4XY 0.05721 0.01439 -0.01323 0.03355 0.00320 29 4XZ -0.03807 0.00025 0.01334 0.00814 0.05831 30 4YZ -0.03776 0.00886 -0.06748 0.05035 0.06375 31 3 C 1S -0.00804 -0.00540 0.01305 0.00745 0.00495 32 2S -0.09917 -0.01047 0.01060 -0.04814 0.11831 33 2PX -0.10431 0.09504 0.12194 0.21077 -0.06740 34 2PY 0.37190 0.33365 -0.04714 -0.10171 0.02504 35 2PZ -0.36642 -0.02208 -0.13687 0.41822 -0.38847 36 3S -0.14832 -0.14096 -0.20156 0.16549 -0.21415 37 3PX 0.37081 -0.73324 -0.10252 -0.82869 0.24347 38 3PY -1.05130 -1.64733 -0.09752 0.13359 -0.22211 39 3PZ 1.19670 -0.02611 0.25325 -0.97453 0.48703 40 4XX 0.03399 -0.05349 -0.01230 0.02262 -0.05111 41 4YY -0.05197 0.04982 -0.01423 0.01962 -0.00538 42 4ZZ -0.01485 -0.00817 0.02663 -0.03596 0.07318 43 4XY -0.02902 0.00558 -0.03468 -0.02878 0.03320 44 4XZ 0.04429 0.00361 0.02283 0.00358 -0.05479 45 4YZ -0.01509 -0.02713 -0.00977 -0.02693 0.00796 46 4 C 1S -0.00804 0.00539 0.01305 -0.00745 0.00495 47 2S -0.09913 0.01075 0.01057 0.04810 0.11829 48 2PX -0.10442 -0.09501 0.12194 -0.21068 -0.06736 49 2PY -0.37183 0.33354 0.04749 -0.10165 -0.02496 50 2PZ 0.36650 -0.02285 0.13678 0.41813 0.38851 51 3S -0.14858 0.14020 -0.20121 -0.16544 -0.21400 52 3PX 0.37125 0.73340 -0.10199 0.82846 0.24373 53 3PY 1.05084 -1.64717 0.09592 0.13342 0.22187 54 3PZ -1.19705 -0.02365 -0.25305 -0.97438 -0.48713 55 4XX 0.03400 0.05354 -0.01224 -0.02261 -0.05109 56 4YY -0.05196 -0.04981 -0.01428 -0.01962 -0.00540 57 4ZZ -0.01485 0.00813 0.02663 0.03595 0.07318 58 4XY 0.02902 0.00547 0.03470 -0.02876 -0.03319 59 4XZ -0.04431 0.00350 -0.02282 0.00357 0.05478 60 4YZ -0.01511 0.02711 -0.00974 0.02692 0.00798 61 5 C 1S -0.00098 0.01030 0.02235 -0.00388 0.01601 62 2S -0.12737 -0.09984 -0.04573 0.01220 0.06875 63 2PX 0.15718 -0.38114 0.05876 0.11080 -0.11034 64 2PY 0.11787 0.13276 0.08512 -0.20028 0.19737 65 2PZ 0.11862 -0.12242 -0.37964 -0.57574 0.48898 66 3S -0.20326 1.15417 0.58565 -0.23991 0.07261 67 3PX -0.57616 2.27122 -0.31035 -0.22905 0.18766 68 3PY -1.42112 0.33016 0.31682 0.53921 -0.05966 69 3PZ 0.01463 0.37802 0.53939 1.42433 -1.10856 70 4XX -0.04872 -0.04814 -0.03524 -0.00578 0.02229 71 4YY -0.00035 0.07891 0.01747 -0.05090 0.02536 72 4ZZ 0.00048 -0.01432 0.04242 0.04460 -0.01411 73 4XY -0.05720 0.01446 0.01321 0.03355 -0.00320 74 4XZ 0.03808 0.00034 -0.01334 0.00815 -0.05830 75 4YZ -0.03773 -0.00896 -0.06749 -0.05036 0.06371 76 6 H 1S -0.22463 -0.11529 0.01481 0.23971 0.36001 77 2S -0.40637 0.35757 0.41926 -1.11002 -0.80391 78 7 H 1S -0.02932 -0.11900 0.50377 -0.32871 -0.05028 79 2S -0.31435 0.27354 -0.67404 0.97119 0.87771 80 8 H 1S -0.05050 -0.04288 0.25063 -0.18812 0.40834 81 2S -0.51903 0.02591 -0.20036 0.65793 -0.62390 82 9 H 1S 0.10460 0.00191 0.21457 0.13848 -0.14230 83 2S 0.54745 0.21325 -0.06185 -0.86786 0.65258 84 10 H 1S 0.10465 -0.00179 0.21461 -0.13837 -0.14222 85 2S 0.54755 -0.21366 -0.06226 0.86755 0.65257 86 11 H 1S -0.05057 0.04242 0.25068 0.18811 0.40841 87 2S -0.51907 -0.02419 -0.20030 -0.65777 -0.62395 88 12 H 1S -0.02938 0.11892 0.50393 0.32882 -0.05002 89 2S -0.31444 -0.27259 -0.67423 -0.97160 0.87711 90 13 H 1S -0.22449 0.11478 0.01498 -0.23978 0.35995 91 2S -0.40629 -0.35833 0.41847 1.11032 -0.80382 92 14 O 1S 0.00752 -0.00002 0.01683 0.00000 0.00880 93 2S -0.11373 0.00020 -0.28212 -0.00003 0.00075 94 2PX -0.25835 0.00022 -0.30302 0.00003 -0.02869 95 2PY -0.00002 -0.14286 -0.00010 -0.02185 -0.00005 96 2PZ -0.00008 0.08151 0.00018 0.01941 0.00007 97 3S -0.27095 0.00042 -0.12777 0.00009 -0.19608 98 3PX 0.54693 -0.00067 0.69510 -0.00003 0.16833 99 3PY -0.00001 -0.38653 -0.00012 0.02100 0.00000 100 3PZ 0.00010 0.04845 0.00001 0.01012 0.00001 101 4XX -0.12409 0.00010 -0.13859 -0.00001 0.00675 102 4YY -0.03513 0.00006 -0.08644 -0.00001 -0.00233 103 4ZZ 0.00486 0.00004 -0.09085 0.00000 -0.00582 104 4XY 0.00000 0.06601 0.00003 -0.00315 0.00000 105 4XZ -0.00003 -0.01523 -0.00002 0.00011 0.00000 106 4YZ 0.00837 0.00000 0.00530 0.00000 0.01355 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.87538 0.89580 0.91237 0.93824 0.93886 1 1 C 1S 0.00001 -0.01488 -0.02861 0.00010 -0.02656 2 2S 0.00023 -0.13756 -0.68156 0.00140 -0.37985 3 2PX 0.00007 -0.06734 -0.10976 0.00012 -0.02304 4 2PY 0.01287 -0.00001 0.00000 0.13967 0.00023 5 2PZ 0.09460 -0.00001 -0.00003 -0.03186 -0.00015 6 3S -0.00034 -0.20471 1.48401 -0.00144 0.40069 7 3PX -0.00001 0.58460 -0.10500 0.00012 -0.05433 8 3PY 0.29567 -0.00004 -0.00001 -0.57795 -0.00060 9 3PZ 0.01310 0.00000 0.00007 0.08058 0.00007 10 4XX 0.00006 -0.16161 -0.11007 0.00020 -0.05241 11 4YY 0.00000 0.05602 -0.01230 0.00031 -0.07806 12 4ZZ 0.00000 0.03840 0.00850 -0.00016 0.03672 13 4XY -0.00024 0.00000 0.00000 -0.03765 -0.00015 14 4XZ 0.00005 -0.00006 -0.00006 -0.00401 -0.00007 15 4YZ -0.00001 0.05814 0.00976 -0.00007 0.02521 16 2 C 1S 0.00749 -0.00438 -0.00746 -0.01699 0.01313 17 2S -0.02296 0.03250 -0.08434 0.62672 -0.80451 18 2PX 0.13281 0.10557 0.05581 0.06907 -0.10220 19 2PY 0.07794 0.13946 -0.16457 0.27046 -0.36795 20 2PZ 0.38689 0.30484 -0.04098 -0.06906 0.07644 21 3S -0.23599 0.10744 0.16009 -1.29042 1.65679 22 3PX -0.19789 -0.37900 -0.47008 0.23659 0.20049 23 3PY 0.05558 -0.42058 0.32784 -0.48778 0.65315 24 3PZ -0.63769 -0.60869 0.17408 0.01544 -0.10442 25 4XX -0.02322 0.02963 -0.01921 0.04203 -0.09422 26 4YY -0.01818 -0.06406 -0.00420 0.06760 -0.05165 27 4ZZ 0.04167 0.05018 -0.00522 -0.03058 0.03876 28 4XY -0.01177 -0.03884 0.02432 -0.03838 0.03597 29 4XZ -0.03278 0.03809 0.02773 -0.02119 0.02569 30 4YZ -0.04110 -0.03388 0.00953 -0.02754 0.02545 31 3 C 1S -0.00856 0.00585 0.02430 0.02033 -0.01446 32 2S 0.05999 0.06875 -0.48878 -0.52472 0.09516 33 2PX 0.13098 -0.26818 0.37919 0.18861 -0.11634 34 2PY -0.14267 0.16206 -0.23541 -0.15541 0.04621 35 2PZ 0.52561 -0.30439 -0.02418 -0.13909 0.12157 36 3S 0.00232 -0.47974 0.83124 1.36873 -0.31256 37 3PX 0.04514 0.39842 -0.75108 -0.06044 0.11794 38 3PY -0.00537 -0.41497 0.25269 0.35772 -0.03004 39 3PZ -0.84487 0.74789 -0.10442 0.21024 -0.30648 40 4XX 0.03687 -0.05935 -0.01044 -0.01551 -0.00978 41 4YY 0.04405 -0.01263 -0.07375 -0.02449 0.02843 42 4ZZ -0.08002 0.08506 0.02040 -0.00069 -0.01818 43 4XY -0.02160 0.05143 -0.09425 -0.01529 -0.00913 44 4XZ 0.08134 -0.00919 0.00448 0.03479 -0.00310 45 4YZ -0.05643 -0.01728 -0.03885 -0.02501 0.02318 46 4 C 1S 0.00855 0.00586 0.02431 -0.02021 -0.01469 47 2S -0.05985 0.06878 -0.48868 0.52374 0.10154 48 2PX -0.13098 -0.26832 0.37902 -0.18761 -0.11884 49 2PY -0.14267 -0.16202 0.23535 -0.15496 -0.04806 50 2PZ 0.52554 0.30473 0.02440 -0.13809 -0.12301 51 3S -0.00244 -0.47999 0.83077 -1.36567 -0.32800 52 3PX -0.04505 0.39906 -0.75042 0.05929 0.12086 53 3PY -0.00542 0.41449 -0.25286 0.35721 0.03308 54 3PZ -0.84461 -0.74855 0.10390 0.20784 0.30847 55 4XX -0.03684 -0.05934 -0.01044 0.01557 -0.00942 56 4YY -0.04403 -0.01264 -0.07373 0.02425 0.02882 57 4ZZ 0.07999 0.08509 0.02041 0.00085 -0.01831 58 4XY -0.02162 -0.05142 0.09424 -0.01534 0.00884 59 4XZ 0.08135 0.00921 -0.00447 0.03480 0.00353 60 4YZ 0.05645 -0.01729 -0.03889 0.02482 0.02335 61 5 C 1S -0.00749 -0.00438 -0.00747 0.01688 0.01323 62 2S 0.02305 0.03257 -0.08410 -0.62039 -0.80782 63 2PX -0.13285 0.10537 0.05578 -0.06825 -0.10271 64 2PY 0.07802 -0.13942 0.16448 0.26748 0.36925 65 2PZ 0.38714 -0.30468 0.04115 -0.06854 -0.07687 66 3S 0.23582 0.10697 0.15931 1.27721 1.66461 67 3PX 0.19819 -0.37856 -0.47005 -0.23818 0.20008 68 3PY 0.05545 0.42060 -0.32755 -0.48249 -0.65499 69 3PZ -0.63829 0.60852 -0.17403 0.01488 0.10492 70 4XX 0.02323 0.02961 -0.01919 -0.04129 -0.09424 71 4YY 0.01822 -0.06404 -0.00415 -0.06719 -0.05202 72 4ZZ -0.04170 0.05018 -0.00526 0.03026 0.03881 73 4XY -0.01177 0.03881 -0.02432 -0.03811 -0.03621 74 4XZ -0.03276 -0.03809 -0.02772 -0.02101 -0.02571 75 4YZ 0.04111 -0.03377 0.00962 0.02736 0.02573 76 6 H 1S -0.19305 -0.22795 0.08536 -0.35992 0.41006 77 2S 0.48124 0.73651 -0.26425 0.76356 -1.02321 78 7 H 1S 0.21605 0.19772 -0.02271 -0.33864 0.37910 79 2S -0.65707 -0.48164 0.05714 0.68387 -0.92291 80 8 H 1S -0.34920 0.33111 0.34409 0.26968 -0.19524 81 2S 1.05532 -0.64497 -0.42845 -0.61868 0.42791 82 9 H 1S 0.37019 -0.22597 0.44798 0.39110 -0.20649 83 2S -0.63999 0.88566 -1.08471 -0.67554 0.15869 84 10 H 1S -0.37025 -0.22593 0.44801 -0.38947 -0.21086 85 2S 0.64010 0.88601 -1.08426 0.67396 0.16711 86 11 H 1S 0.34904 0.33128 0.34411 -0.26800 -0.19876 87 2S -1.05503 -0.64545 -0.42871 0.61504 0.43552 88 12 H 1S -0.21616 0.19761 -0.02305 0.33559 0.38046 89 2S 0.65754 -0.48127 0.05780 -0.67658 -0.92614 90 13 H 1S 0.19312 -0.22761 0.08555 0.35666 0.41223 91 2S -0.48157 0.73603 -0.26428 -0.75538 -1.02736 92 14 O 1S 0.00000 0.00927 -0.00232 -0.00001 0.00313 93 2S -0.00011 0.35828 0.13345 0.00010 -0.02389 94 2PX -0.00013 0.40269 0.22598 -0.00055 0.14262 95 2PY -0.02179 -0.00007 -0.00004 0.09602 0.00010 96 2PZ -0.05079 0.00016 0.00010 -0.14466 -0.00025 97 3S 0.00019 -0.81578 -0.35946 0.00009 -0.02013 98 3PX 0.00027 -0.58881 -0.43949 0.00098 -0.25433 99 3PY -0.02897 0.00010 0.00004 0.04033 0.00014 100 3PZ 0.04291 -0.00017 -0.00014 0.14609 0.00026 101 4XX -0.00004 0.17953 0.02882 0.00001 -0.00256 102 4YY -0.00004 0.12515 0.05205 -0.00010 0.02703 103 4ZZ -0.00006 0.13466 0.09758 -0.00009 0.02361 104 4XY 0.00018 0.00000 -0.00001 0.01605 0.00006 105 4XZ -0.00943 0.00002 -0.00001 0.00149 0.00001 106 4YZ -0.00001 0.00659 0.00807 0.00003 -0.00417 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.94114 0.99206 1.05142 1.08815 1.10586 1 1 C 1S 0.00005 -0.00001 0.02807 0.00001 0.00003 2 2S 0.00087 -0.00043 0.38557 -0.00023 0.00052 3 2PX -0.00003 0.00012 0.18423 0.00016 -0.00003 4 2PY -0.20065 -0.09851 0.00006 0.14525 -0.32398 5 2PZ 0.01235 0.08520 -0.00008 0.20860 0.12355 6 3S -0.00105 0.00051 -2.36783 0.00085 -0.00189 7 3PX 0.00038 -0.00026 -0.33807 -0.00139 0.00052 8 3PY 1.08111 0.77523 -0.00051 -0.99103 1.71435 9 3PZ -0.14900 -0.09613 0.00012 -1.26779 -0.65731 10 4XX 0.00010 -0.00002 0.06325 0.00012 0.00006 11 4YY 0.00015 -0.00003 -0.00516 -0.00011 0.00003 12 4ZZ -0.00006 -0.00002 -0.03548 -0.00004 -0.00003 13 4XY 0.00234 0.00727 -0.00002 -0.06649 0.15043 14 4XZ -0.01141 0.02058 0.00009 -0.10403 -0.05697 15 4YZ -0.00008 0.00006 0.08863 0.00014 -0.00002 16 2 C 1S 0.01193 0.01085 -0.02407 -0.00734 -0.01731 17 2S -0.44662 0.04240 -0.58297 -0.13487 -0.27496 18 2PX -0.01412 -0.00348 -0.04664 0.01163 -0.09818 19 2PY -0.21915 0.03645 0.17034 -0.12746 -0.09822 20 2PZ 0.04279 0.06141 -0.06333 -0.17953 -0.03376 21 3S 0.50713 -0.80343 0.86482 1.18163 0.03787 22 3PX -0.46081 -0.26954 1.05207 0.10689 -0.27200 23 3PY 0.51475 -0.13066 -0.38513 0.43623 0.63257 24 3PZ -0.02183 -0.60660 0.26231 1.34506 0.35062 25 4XX -0.09055 -0.00298 -0.04376 -0.03164 -0.00443 26 4YY -0.03968 0.01387 -0.03504 0.00432 -0.07993 27 4ZZ 0.05095 -0.01141 -0.01898 0.02341 0.02578 28 4XY 0.01860 0.01408 -0.01483 -0.02870 0.02127 29 4XZ 0.03493 0.02289 0.07650 -0.08043 -0.02257 30 4YZ 0.01678 0.11054 -0.02545 -0.08332 -0.02009 31 3 C 1S 0.02003 0.01297 -0.04226 -0.01091 -0.00036 32 2S -0.56674 0.25056 -1.06280 -0.05585 -0.15998 33 2PX 0.22400 -0.20285 -0.00300 0.12530 0.02435 34 2PY -0.16148 0.01879 -0.02797 0.04039 -0.00241 35 2PZ -0.13804 -0.13432 0.03832 0.08559 0.05063 36 3S 1.06796 -1.03365 2.39633 0.48567 0.51393 37 3PX -0.46036 1.02608 -0.12658 -0.94232 -0.36884 38 3PY 0.09460 0.24346 0.70072 -0.62178 -0.40055 39 3PZ 0.23338 0.56111 -0.48275 -0.64704 -0.27905 40 4XX -0.06518 -0.00388 -0.11899 0.02650 -0.00154 41 4YY -0.04250 0.06166 -0.09235 -0.07262 -0.02002 42 4ZZ 0.03567 -0.02041 0.02796 0.03533 0.00728 43 4XY -0.04882 -0.01444 0.02801 0.02284 0.01807 44 4XZ 0.04532 0.01070 -0.01775 0.03752 0.00089 45 4YZ -0.00903 -0.10199 -0.02965 0.14788 0.02676 46 4 C 1S -0.01997 -0.01298 -0.04225 0.01090 0.00032 47 2S 0.56670 -0.25123 -1.06265 0.05594 0.15895 48 2PX -0.22369 0.20288 -0.00305 -0.12498 -0.02439 49 2PY -0.16140 0.01882 0.02799 0.04062 -0.00243 50 2PZ -0.13753 -0.13434 -0.03835 0.08538 0.05060 51 3S -1.06765 1.03479 2.39608 -0.48419 -0.51204 52 3PX 0.46022 -1.02633 -0.12621 0.94199 0.36889 53 3PY 0.09483 0.24309 -0.70091 -0.62330 -0.40091 54 3PZ 0.23220 0.56196 0.48290 -0.64514 -0.27857 55 4XX 0.06522 0.00373 -0.11895 -0.02653 0.00137 56 4YY 0.04242 -0.06173 -0.09235 0.07265 0.01992 57 4ZZ -0.03559 0.02052 0.02796 -0.03527 -0.00720 58 4XY -0.04889 -0.01447 -0.02802 0.02280 0.01792 59 4XZ 0.04527 0.01072 0.01777 0.03771 0.00077 60 4YZ 0.00895 0.10195 -0.02964 -0.14786 -0.02681 61 5 C 1S -0.01197 -0.01085 -0.02406 0.00738 0.01730 62 2S 0.44968 -0.04336 -0.58278 0.13532 0.27445 63 2PX 0.01450 0.00345 -0.04677 -0.01186 0.09820 64 2PY -0.22044 0.03654 -0.17027 -0.12760 -0.09827 65 2PZ 0.04317 0.06127 0.06333 -0.17964 -0.03360 66 3S -0.51314 0.80484 0.86384 -1.18409 -0.03644 67 3PX 0.45999 0.26978 1.05222 -0.10534 0.27291 68 3PY 0.51721 -0.13112 0.38469 0.43598 0.63330 69 3PZ -0.02270 -0.60678 -0.26238 1.34516 0.34975 70 4XX 0.09091 0.00290 -0.04377 0.03165 0.00439 71 4YY 0.03987 -0.01409 -0.03503 -0.00429 0.07987 72 4ZZ -0.05107 0.01155 -0.01896 -0.02340 -0.02573 73 4XY 0.01876 0.01407 0.01477 -0.02881 0.02140 74 4XZ 0.03503 0.02277 -0.07650 -0.08059 -0.02254 75 4YZ -0.01690 -0.11057 -0.02545 0.08321 0.02007 76 6 H 1S 0.27137 0.38636 -0.20314 -0.29055 -0.15200 77 2S -0.53839 -0.02768 -0.21838 -0.45545 -0.31176 78 7 H 1S 0.31961 -0.14830 -0.04516 0.20218 0.02721 79 2S -0.56233 0.02905 -0.03685 0.15856 -0.19513 80 8 H 1S 0.37134 -0.08294 0.09632 0.06639 0.04946 81 2S -0.76299 0.08375 -0.56192 0.09772 -0.01181 82 9 H 1S 0.38651 0.21454 -0.31600 -0.22285 -0.05112 83 2S -0.73483 0.47463 -0.62796 -0.20020 -0.15313 84 10 H 1S -0.38577 -0.21488 -0.31600 0.22227 0.05094 85 2S 0.73474 -0.47502 -0.62785 0.19953 0.15275 86 11 H 1S -0.37060 0.08341 0.09633 -0.06602 -0.04933 87 2S 0.76156 -0.08418 -0.56171 -0.09727 0.01129 88 12 H 1S -0.32086 0.14880 -0.04519 -0.20198 -0.02705 89 2S 0.56584 -0.03008 -0.03684 -0.15868 0.19511 90 13 H 1S -0.27287 -0.38634 -0.20311 0.29054 0.15181 91 2S 0.54216 0.02706 -0.21848 0.45549 0.31164 92 14 O 1S 0.00000 0.00000 -0.01022 -0.00001 0.00000 93 2S 0.00006 -0.00001 -0.08657 0.00016 0.00005 94 2PX -0.00026 0.00013 -0.10707 -0.00022 0.00001 95 2PY -0.16850 -0.08345 -0.00027 -0.33571 0.73323 96 2PZ 0.06126 -0.67940 0.00051 -0.52083 -0.26165 97 3S -0.00005 0.00002 0.78314 0.00042 0.00008 98 3PX 0.00046 -0.00015 0.07122 0.00025 -0.00006 99 3PY -0.02682 -0.05503 0.00045 0.67650 -1.39006 100 3PZ -0.02711 0.81241 -0.00076 0.99384 0.50944 101 4XX 0.00001 -0.00001 0.01911 0.00001 0.00003 102 4YY -0.00005 0.00002 0.00428 -0.00001 0.00002 103 4ZZ -0.00003 -0.00001 -0.14305 0.00003 -0.00003 104 4XY -0.00216 0.00330 0.00002 0.04291 -0.11547 105 4XZ 0.00449 0.00660 0.00000 0.06996 0.04030 106 4YZ -0.00001 0.00000 0.00758 0.00006 -0.00005 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.17264 1.32522 1.42001 1.42172 1.51979 1 1 C 1S -0.04334 0.00039 0.00000 0.00001 0.03735 2 2S -1.02922 -0.27314 -0.00010 0.00002 0.02148 3 2PX 0.28426 0.07853 0.00000 0.00000 0.03542 4 2PY -0.00019 0.00002 0.06770 0.20393 -0.00001 5 2PZ -0.00016 -0.00012 -0.08037 0.07380 0.00002 6 3S 3.54703 1.74017 -0.00069 0.00108 -1.32135 7 3PX -2.11557 -0.17883 -0.00001 0.00065 1.06683 8 3PY 0.00066 0.00114 -1.95273 -2.46348 0.00130 9 3PZ 0.00098 0.00034 0.48144 0.15326 -0.00043 10 4XX 0.03005 0.02670 -0.00027 0.00016 -0.10347 11 4YY -0.19615 -0.16999 0.00026 -0.00020 0.20521 12 4ZZ 0.05264 0.13975 -0.00002 0.00005 -0.16992 13 4XY 0.00013 -0.00009 0.04048 -0.05048 -0.00001 14 4XZ 0.00017 0.00019 0.40466 -0.24506 -0.00010 15 4YZ 0.21984 -0.30651 -0.00015 -0.00014 -0.10666 16 2 C 1S 0.02173 0.01795 -0.07719 -0.04466 -0.07726 17 2S 0.32388 0.07095 -1.04365 -0.72334 -1.11498 18 2PX -0.14191 -0.05960 0.01501 0.06721 -0.06587 19 2PY 0.09417 -0.00785 0.08275 0.09327 0.03859 20 2PZ 0.03424 0.02145 0.03624 0.01079 0.06095 21 3S -2.06757 -0.82531 3.43181 2.01276 4.02782 22 3PX 0.33624 0.23998 0.45157 1.17046 -0.74765 23 3PY 0.70986 0.28524 -0.53086 -0.62428 -0.69135 24 3PZ 0.08025 0.00468 -0.22202 -0.32501 0.00249 25 4XX 0.00653 -0.02080 -0.08812 0.06520 0.12391 26 4YY -0.02661 -0.12187 -0.03254 -0.16001 -0.15832 27 4ZZ 0.03661 0.15268 0.00159 -0.00042 -0.05688 28 4XY 0.11905 -0.08654 -0.08052 -0.08989 -0.16268 29 4XZ 0.09960 -0.24752 -0.19103 0.16385 0.08394 30 4YZ -0.09498 0.13804 0.16323 -0.04056 0.08854 31 3 C 1S 0.01728 -0.00022 -0.01563 -0.07858 0.06493 32 2S 0.41861 -0.09991 -0.24293 -0.95767 0.82960 33 2PX 0.19191 0.10957 -0.08091 -0.07378 -0.00799 34 2PY -0.10854 -0.03483 0.03148 -0.05264 -0.10526 35 2PZ 0.11574 0.02092 -0.05680 -0.01272 -0.00879 36 3S -0.04036 0.42119 0.36624 3.21347 -2.76572 37 3PX -0.23159 0.13719 -0.21581 0.27678 -0.85436 38 3PY 0.60994 0.16668 -0.53341 -0.49041 -0.46622 39 3PZ -1.18497 -0.44495 0.22912 -0.09709 0.33427 40 4XX 0.02892 -0.08384 -0.02356 -0.17236 -0.04370 41 4YY 0.03739 0.00851 -0.04207 0.11907 0.09635 42 4ZZ 0.02978 0.06709 0.02705 -0.06575 0.02994 43 4XY -0.02348 0.29266 0.05566 0.06394 -0.09752 44 4XZ -0.13865 0.21616 0.12522 -0.08467 -0.07173 45 4YZ 0.01514 -0.02180 0.08213 -0.22444 -0.03705 46 4 C 1S 0.01728 -0.00028 0.01571 0.07856 0.06500 47 2S 0.41874 -0.10066 0.24378 0.95737 0.83045 48 2PX 0.19203 0.10944 0.08084 0.07389 -0.00810 49 2PY 0.10852 0.03483 0.03156 -0.05263 0.10517 50 2PZ -0.11584 -0.02090 -0.05670 -0.01269 0.00888 51 3S -0.04024 0.42309 -0.36922 -3.21247 -2.76978 52 3PX -0.23209 0.13709 0.21516 -0.27638 -0.85473 53 3PY -0.60998 -0.16572 -0.53261 -0.49047 0.46610 54 3PZ 1.18556 0.44489 0.22803 -0.09729 -0.33507 55 4XX 0.02905 -0.08407 0.02356 0.17228 -0.04369 56 4YY 0.03727 0.00864 0.04215 -0.11903 0.09629 57 4ZZ 0.02980 0.06707 -0.02702 0.06574 0.03004 58 4XY 0.02350 -0.29276 0.05566 0.06359 0.09751 59 4XZ 0.13859 -0.21610 0.12516 -0.08499 0.07161 60 4YZ 0.01537 -0.02201 -0.08218 0.22446 -0.03695 61 5 C 1S 0.02177 0.01785 0.07712 0.04468 -0.07738 62 2S 0.32449 0.06954 1.04263 0.72346 -1.11659 63 2PX -0.14190 -0.05951 -0.01502 -0.06725 -0.06597 64 2PY -0.09410 0.00777 0.08279 0.09334 -0.03870 65 2PZ -0.03408 -0.02144 0.03610 0.01070 -0.06095 66 3S -2.06827 -0.82124 -3.42819 -2.01336 4.03370 67 3PX 0.33645 0.24057 -0.45275 -1.17020 -0.74739 68 3PY -0.71004 -0.28456 -0.53049 -0.62453 0.69232 69 3PZ -0.08112 -0.00455 -0.22134 -0.32420 -0.00244 70 4XX 0.00644 -0.02068 0.08830 -0.06530 0.12380 71 4YY -0.02646 -0.12210 0.03214 0.16010 -0.15828 72 4ZZ 0.03667 0.15257 -0.00148 0.00045 -0.05694 73 4XY -0.11909 0.08673 -0.08034 -0.08982 0.16272 74 4XZ -0.09944 0.24744 -0.19102 0.16423 -0.08382 75 4YZ -0.09503 0.13811 -0.16291 0.04071 0.08873 76 6 H 1S -0.03786 0.04953 -0.25722 -0.06285 -0.20269 77 2S 0.02146 -0.03198 -0.23772 -0.04416 -0.17854 78 7 H 1S 0.12072 0.11157 -0.31314 -0.21110 -0.23657 79 2S -0.02120 -0.12374 -0.37947 -0.32876 -0.38350 80 8 H 1S 0.26996 0.15377 -0.07533 -0.28091 0.17243 81 2S 0.49374 0.06426 -0.21442 -0.29396 0.16189 82 9 H 1S -0.23886 0.03471 -0.00742 -0.21563 0.24516 83 2S -0.27993 -0.11514 0.12722 -0.18114 0.18114 84 10 H 1S -0.23909 0.03464 0.00784 0.21575 0.24555 85 2S -0.28014 -0.11515 -0.12678 0.18111 0.18176 86 11 H 1S 0.27000 0.15357 0.07544 0.28088 0.17258 87 2S 0.49394 0.06399 0.21434 0.29382 0.16188 88 12 H 1S 0.12093 0.11118 0.31286 0.21111 -0.23708 89 2S -0.02072 -0.12427 0.37899 0.32849 -0.38393 90 13 H 1S -0.03785 0.04933 0.25717 0.06297 -0.20313 91 2S 0.02140 -0.03229 0.23759 0.04405 -0.17902 92 14 O 1S 0.00073 0.02568 -0.00001 0.00003 0.00799 93 2S 0.29245 0.57107 -0.00018 0.00059 0.46459 94 2PX -0.28497 -0.20726 -0.00003 -0.00010 -0.24233 95 2PY 0.00030 0.00000 -0.04121 -0.02981 0.00002 96 2PZ 0.00037 0.00005 -0.05938 0.00070 -0.00004 97 3S -0.21395 -1.44919 0.00059 -0.00185 -1.04452 98 3PX 0.55323 0.65254 -0.00016 0.00060 0.39424 99 3PY -0.00064 -0.00014 0.39893 0.51299 -0.00026 100 3PZ -0.00088 -0.00018 -0.20810 0.09517 0.00027 101 4XX 0.06897 0.18033 0.00005 0.00013 0.18320 102 4YY 0.00665 0.07593 0.00008 0.00009 0.26564 103 4ZZ 0.11013 0.18203 -0.00027 0.00023 -0.16352 104 4XY -0.00012 0.00006 0.03828 0.12571 -0.00002 105 4XZ -0.00015 -0.00014 -0.28414 0.16111 0.00026 106 4YZ 0.06719 -0.08870 0.00006 0.00011 -0.08579 71 72 73 74 75 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.59513 1.64847 1.70242 1.75181 1.76275 1 1 C 1S 0.00000 -0.00001 -0.01379 0.00003 -0.02351 2 2S -0.00012 0.00010 0.02374 0.00048 -0.38506 3 2PX 0.00008 -0.00002 0.08619 -0.00019 0.16879 4 2PY -0.03091 0.05935 -0.00002 -0.26557 -0.00031 5 2PZ 0.02945 0.00607 0.00004 0.02961 0.00009 6 3S -0.00025 0.00054 -1.55599 0.00178 -1.20497 7 3PX 0.00033 0.00059 -0.70024 0.00309 -1.97558 8 3PY -0.75905 0.76979 0.00050 2.19169 0.00280 9 3PZ 0.46223 0.23549 -0.00035 0.05491 -0.00030 10 4XX 0.00013 0.00009 0.06213 0.00012 -0.05446 11 4YY -0.00012 -0.00019 -0.15162 -0.00019 0.13621 12 4ZZ -0.00005 0.00011 0.06448 0.00005 -0.06198 13 4XY 0.01053 0.19387 -0.00030 -0.45975 -0.00037 14 4XZ -0.28620 -0.04259 -0.00004 -0.03114 -0.00020 15 4YZ -0.00013 -0.00009 -0.45224 0.00018 0.12615 16 2 C 1S -0.06914 0.03231 -0.02788 0.05765 -0.01424 17 2S -0.90271 0.55534 -0.24769 0.25285 -0.21531 18 2PX 0.01725 0.23737 0.03816 -0.16814 0.03469 19 2PY 0.18300 0.03728 0.07049 0.19104 0.12615 20 2PZ 0.03703 0.07306 -0.05286 0.04241 0.01006 21 3S 2.78280 -2.65416 0.77479 -2.31799 0.17967 22 3PX -0.32101 -0.02139 0.12831 -0.19919 -0.00674 23 3PY -0.74745 0.18324 -0.24963 0.18581 -0.20810 24 3PZ -0.60511 -0.91831 0.86141 -0.54114 -0.04995 25 4XX -0.18704 -0.12640 -0.14495 -0.22460 -0.06076 26 4YY 0.21025 0.05653 0.15294 0.30646 0.05210 27 4ZZ -0.07270 0.06606 -0.03348 -0.03408 -0.01954 28 4XY 0.18579 0.15712 0.11336 -0.22201 0.02979 29 4XZ 0.06993 -0.09109 -0.18331 -0.04241 -0.18395 30 4YZ -0.11874 -0.01300 -0.02753 -0.07474 0.03298 31 3 C 1S 0.04149 -0.09958 0.01674 -0.06261 0.03030 32 2S 0.44871 -1.29637 0.25700 -0.34828 0.34741 33 2PX -0.12516 -0.10683 -0.01242 0.10943 0.06275 34 2PY 0.10633 -0.00598 -0.07566 -0.00162 -0.10011 35 2PZ -0.02556 -0.03787 0.08805 -0.04021 0.02507 36 3S -2.47929 4.74077 -0.70074 2.02149 -0.68224 37 3PX 0.09227 0.84831 -0.49201 0.14494 -0.43631 38 3PY 0.16267 -0.83042 0.36339 -0.26953 0.39130 39 3PZ 0.75064 -0.05934 -1.27022 -0.09526 -0.65630 40 4XX 0.08762 0.12031 0.11962 -0.06305 0.07460 41 4YY -0.13313 -0.08420 -0.09920 0.02935 -0.01472 42 4ZZ 0.05949 -0.08803 -0.00299 0.00352 -0.03187 43 4XY -0.17777 -0.05134 -0.18837 -0.07107 0.16435 44 4XZ -0.01124 0.10382 -0.12612 0.22482 0.15462 45 4YZ 0.20263 0.15895 0.11805 0.05547 0.11264 46 4 C 1S -0.04144 0.09955 0.01675 0.06254 0.03047 47 2S -0.44808 1.29610 0.25674 0.34751 0.34880 48 2PX 0.12522 0.10676 -0.01261 -0.10958 0.06255 49 2PY 0.10641 -0.00600 0.07560 -0.00187 0.10007 50 2PZ -0.02562 -0.03793 -0.08806 -0.04014 -0.02519 51 3S 2.47738 -4.74006 -0.70062 -2.02024 -0.68918 52 3PX -0.09296 -0.84810 -0.49147 -0.14392 -0.43698 53 3PY 0.16273 -0.83055 -0.36319 -0.26839 -0.39244 54 3PZ 0.75122 -0.05871 1.26994 -0.09711 0.65585 55 4XX -0.08767 -0.12015 0.11981 0.06286 0.07461 56 4YY 0.13322 0.08403 -0.09933 -0.02928 -0.01477 57 4ZZ -0.05950 0.08801 -0.00304 -0.00349 -0.03177 58 4XY -0.17773 -0.05115 0.18853 -0.07072 -0.16437 59 4XZ -0.01119 0.10395 0.12628 0.22510 -0.15396 60 4YZ -0.20255 -0.15888 0.11815 -0.05570 0.11250 61 5 C 1S 0.06908 -0.03229 -0.02791 -0.05762 -0.01440 62 2S 0.90189 -0.55500 -0.24761 -0.25245 -0.21676 63 2PX -0.01730 -0.23729 0.03848 0.16808 0.03485 64 2PY 0.18290 0.03735 -0.07043 0.19138 -0.12594 65 2PZ 0.03701 0.07317 0.05281 0.04238 -0.00999 66 3S -2.78020 2.65328 0.77519 2.31827 0.18730 67 3PX 0.32065 0.02141 0.12794 0.19887 -0.00604 68 3PY -0.74702 0.18296 0.24989 0.18544 0.20924 69 3PZ -0.60545 -0.91894 -0.86105 -0.54119 0.04884 70 4XX 0.18697 0.12622 -0.14491 0.22469 -0.06031 71 4YY -0.21011 -0.05633 0.15292 -0.30651 0.05165 72 4ZZ 0.07257 -0.06606 -0.03358 0.03412 -0.01960 73 4XY 0.18584 0.15684 -0.11370 -0.22198 -0.03020 74 4XZ 0.07005 -0.09107 0.18316 -0.04289 0.18368 75 4YZ 0.11883 0.01279 -0.02764 0.07466 0.03310 76 6 H 1S -0.15704 0.25846 -0.26527 0.29936 0.00735 77 2S 0.07581 0.52607 -0.14485 0.26020 0.13169 78 7 H 1S -0.42238 -0.04827 0.07243 0.08938 -0.08897 79 2S -0.38145 -0.09804 0.27859 -0.10553 0.00634 80 8 H 1S -0.01916 -0.38507 0.32249 -0.18548 0.29650 81 2S -0.04908 -0.38621 0.45454 -0.07771 0.26939 82 9 H 1S 0.26309 -0.32523 -0.23564 -0.27822 -0.05677 83 2S 0.45295 -0.16141 -0.32010 -0.12352 -0.24364 84 10 H 1S -0.26304 0.32500 -0.23552 0.27845 -0.05598 85 2S -0.45306 0.16130 -0.31992 0.12421 -0.24324 86 11 H 1S 0.01948 0.38506 0.32242 0.18475 0.29700 87 2S 0.04947 0.38635 0.45437 0.07704 0.26963 88 12 H 1S 0.42229 0.04839 0.07232 -0.08927 -0.08927 89 2S 0.38137 0.09832 0.27856 0.10534 0.00634 90 13 H 1S 0.15678 -0.25855 -0.26536 -0.29934 0.00643 91 2S -0.07606 -0.52616 -0.14451 -0.26044 0.13105 92 14 O 1S 0.00001 0.00002 -0.02500 0.00008 -0.04754 93 2S 0.00016 0.00018 -0.55840 0.00137 -0.92047 94 2PX -0.00005 0.00006 0.15341 -0.00014 0.10728 95 2PY -0.02990 -0.11264 0.00022 0.26088 0.00019 96 2PZ 0.10947 0.00245 0.00005 0.00540 0.00012 97 3S -0.00052 -0.00096 1.74811 -0.00486 3.15875 98 3PX 0.00019 0.00023 -0.57584 0.00140 -0.92211 99 3PY 0.16919 -0.05270 -0.00032 -0.68563 -0.00074 100 3PZ -0.13951 -0.03876 -0.00012 -0.01091 -0.00034 101 4XX -0.00002 0.00006 -0.15878 0.00044 -0.30619 102 4YY 0.00007 -0.00015 -0.04629 -0.00030 0.30375 103 4ZZ 0.00005 0.00025 -0.14875 0.00071 -0.54437 104 4XY -0.00660 -0.29388 0.00044 0.20266 -0.00012 105 4XZ 0.21583 -0.00080 0.00002 0.01484 0.00025 106 4YZ 0.00006 -0.00039 -0.44182 0.00007 0.43354 76 77 78 79 80 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.78655 1.82555 1.85671 1.86133 1.92214 1 1 C 1S -0.00304 0.02929 0.02397 0.00006 0.03138 2 2S -0.30221 0.70086 0.24880 0.00103 0.39434 3 2PX 0.14353 -0.10486 -0.09440 -0.00056 0.13254 4 2PY -0.00001 0.00002 0.00003 -0.01224 -0.00003 5 2PZ -0.00002 -0.00001 0.00019 -0.05616 -0.00005 6 3S 1.46377 -1.14875 -3.45534 -0.00778 -2.80932 7 3PX -0.27988 3.03817 -2.39158 -0.00577 1.45752 8 3PY 0.00019 0.00003 0.00007 -0.02525 -0.00075 9 3PZ 0.00030 0.00032 0.00100 -0.85588 -0.00118 10 4XX 0.10425 0.20980 -0.33950 -0.00112 0.22009 11 4YY 0.01700 -0.29244 -0.05179 -0.00004 -0.19557 12 4ZZ -0.09806 -0.01706 0.45585 0.00134 -0.08804 13 4XY 0.00003 0.00012 0.00006 -0.02555 0.00004 14 4XZ 0.00001 0.00010 -0.00101 0.34444 0.00049 15 4YZ -0.05637 -0.04841 -0.00645 -0.00026 0.25891 16 2 C 1S 0.00985 -0.04289 -0.04300 0.00647 -0.07280 17 2S 0.51002 -0.51826 -0.31945 -0.00081 -0.68020 18 2PX -0.18375 0.09503 -0.03612 -0.00676 0.05131 19 2PY -0.05949 -0.07683 0.00137 0.05428 -0.03052 20 2PZ 0.01469 0.04207 0.00617 -0.03992 0.02694 21 3S -1.34143 2.62759 0.95371 -0.29366 3.21935 22 3PX 0.31022 -0.36433 0.54997 0.22713 -0.36113 23 3PY 0.52699 -0.75899 0.13055 0.18564 -1.13821 24 3PZ 0.20474 0.19476 0.20226 0.74785 -0.28298 25 4XX -0.23922 -0.05305 0.05682 -0.12207 -0.12021 26 4YY 0.14346 0.15332 -0.26111 0.20514 0.15950 27 4ZZ 0.08135 -0.08548 0.21476 -0.06192 -0.03675 28 4XY -0.20352 0.08628 -0.04809 0.13498 0.01160 29 4XZ -0.04475 -0.21860 0.04165 0.37958 0.12180 30 4YZ 0.13435 0.10495 0.21503 -0.20719 -0.16623 31 3 C 1S -0.00828 0.00907 0.02265 -0.02381 0.04215 32 2S -0.28971 0.10045 0.17360 -0.24034 0.40657 33 2PX 0.11548 -0.11652 0.03243 0.02964 0.04971 34 2PY 0.29494 -0.05651 0.00575 0.05781 -0.01507 35 2PZ 0.03795 0.01884 0.04256 0.02582 0.00901 36 3S 0.64991 -0.94553 -0.39963 1.00606 -1.59317 37 3PX 0.16125 -0.24038 -0.25291 0.04541 -0.68420 38 3PY -0.26134 -0.18233 0.03420 -0.23150 -0.08056 39 3PZ -0.25284 -0.08368 -0.28142 -0.29313 0.08004 40 4XX -0.32020 0.11079 -0.12896 -0.05763 -0.10008 41 4YY 0.37333 -0.08550 0.09383 0.02477 0.17807 42 4ZZ -0.04932 -0.04981 0.06461 0.04470 -0.08701 43 4XY -0.22671 -0.15334 -0.02862 -0.21417 0.14675 44 4XZ -0.05628 -0.09123 -0.10977 -0.20105 0.28349 45 4YZ 0.16419 0.10017 0.00880 -0.09598 0.29948 46 4 C 1S -0.00827 0.00898 0.02256 0.02384 0.04217 47 2S -0.28954 0.09967 0.17274 0.24033 0.40663 48 2PX 0.11549 -0.11652 0.03257 -0.02973 0.04955 49 2PY -0.29496 0.05646 -0.00601 0.05773 0.01520 50 2PZ -0.03797 -0.01878 -0.04269 0.02560 -0.00894 51 3S 0.64925 -0.94224 -0.39609 -1.00571 -1.59394 52 3PX 0.16111 -0.23989 -0.25269 -0.04558 -0.68373 53 3PY 0.26125 0.18305 -0.03347 -0.23168 0.08029 54 3PZ 0.25286 0.08388 0.28246 -0.29120 -0.08071 55 4XX -0.32022 0.11070 -0.12921 0.05740 -0.09982 56 4YY 0.37332 -0.08544 0.09391 -0.02482 0.17798 57 4ZZ -0.04929 -0.04981 0.06483 -0.04430 -0.08721 58 4XY 0.22680 0.15355 0.02965 -0.21347 -0.14719 59 4XZ 0.05635 0.09114 0.11081 -0.19997 -0.28394 60 4YZ 0.16415 0.10009 0.00844 0.09595 0.29974 61 5 C 1S 0.00985 -0.04288 -0.04298 -0.00661 -0.07278 62 2S 0.50976 -0.51861 -0.31968 0.00037 -0.68001 63 2PX -0.18382 0.09492 -0.03618 0.00676 0.05140 64 2PY 0.05945 0.07661 -0.00173 0.05443 0.03056 65 2PZ -0.01465 -0.04203 -0.00612 -0.03993 -0.02700 66 3S -1.34064 2.62729 0.95296 0.29506 3.21830 67 3PX 0.31030 -0.36361 0.55089 -0.22401 -0.36195 68 3PY -0.52692 0.75903 -0.13099 0.18387 1.13845 69 3PZ -0.20501 -0.19518 -0.20485 0.74605 0.28483 70 4XX -0.23922 -0.05329 0.05625 0.12236 -0.11991 71 4YY 0.14356 0.15374 -0.26002 -0.20650 0.15895 72 4ZZ 0.08128 -0.08558 0.21436 0.06300 -0.03655 73 4XY 0.20355 -0.08621 0.04749 0.13503 -0.01150 74 4XZ 0.04463 0.21823 -0.04324 0.37982 -0.12108 75 4YZ 0.13422 0.10449 0.21443 0.20868 -0.16610 76 6 H 1S -0.06244 -0.19225 -0.29942 -0.21595 -0.07237 77 2S -0.06487 -0.10838 -0.15174 -0.16464 0.13698 78 7 H 1S 0.11365 -0.04959 -0.16976 0.17617 -0.38158 79 2S 0.15509 -0.15213 0.03854 0.18708 -0.23335 80 8 H 1S 0.01722 0.09944 0.05624 -0.09793 0.23574 81 2S 0.01428 0.08798 0.14350 -0.00994 0.07502 82 9 H 1S -0.03686 0.01052 0.05278 -0.13806 0.15224 83 2S -0.02109 0.05341 -0.09064 -0.06996 -0.05323 84 10 H 1S -0.03684 0.01015 0.05231 0.13795 0.15247 85 2S -0.02107 0.05343 -0.09090 0.06959 -0.05304 86 11 H 1S 0.01725 0.09909 0.05582 0.09795 0.23588 87 2S 0.01434 0.08782 0.14339 0.01058 0.07492 88 12 H 1S 0.11364 -0.04963 -0.16896 -0.17648 -0.38199 89 2S 0.15509 -0.15210 0.03911 -0.18645 -0.23377 90 13 H 1S -0.06254 -0.19226 -0.30048 0.21434 -0.07162 91 2S -0.06501 -0.10855 -0.15216 0.16365 0.13748 92 14 O 1S 0.01190 0.04494 -0.06919 -0.00017 0.00370 93 2S 0.10776 0.75163 -1.06472 -0.00244 -0.10296 94 2PX 0.06375 0.07102 -0.10742 -0.00037 0.20506 95 2PY -0.00001 -0.00007 -0.00001 -0.00128 -0.00005 96 2PZ 0.00005 -0.00002 0.00044 -0.19074 -0.00018 97 3S -0.50837 -3.00540 4.41975 0.01059 -0.15164 98 3PX 0.18058 0.70742 -1.24027 -0.00300 -0.15217 99 3PY -0.00002 0.00011 0.00000 -0.00188 0.00018 100 3PZ -0.00007 0.00028 -0.00113 0.38435 0.00053 101 4XX 0.02255 0.30134 -0.34568 -0.00065 0.01355 102 4YY 0.15818 -0.16790 -0.47806 -0.00051 -0.34833 103 4ZZ -0.10826 0.26973 0.23845 -0.00018 0.24829 104 4XY -0.00009 -0.00020 0.00012 -0.09192 -0.00012 105 4XZ 0.00001 0.00000 0.00084 -0.37985 -0.00047 106 4YZ 0.10119 0.57685 0.16957 0.00076 -0.22411 81 82 83 84 85 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.97404 1.98185 1.98368 2.04174 2.08615 1 1 C 1S 0.00000 0.00007 0.00737 0.00801 -0.00259 2 2S 0.00008 0.00458 0.51116 -0.36053 0.20626 3 2PX -0.00003 -0.00186 -0.20862 0.31570 0.13175 4 2PY -0.06200 0.04020 -0.00030 0.00007 -0.00003 5 2PZ 0.01341 -0.02204 0.00021 -0.00001 0.00009 6 3S -0.00044 -0.00540 -0.55101 -0.96442 -1.03727 7 3PX -0.00016 0.01120 1.27619 -0.86704 0.60917 8 3PY 0.83636 1.35479 -0.01221 0.00051 0.00052 9 3PZ -0.22140 -0.08990 0.00124 -0.00071 -0.00034 10 4XX -0.00007 -0.00001 0.00804 0.11850 0.40414 11 4YY 0.00002 -0.00257 -0.29491 0.12368 -0.44509 12 4ZZ 0.00004 0.00223 0.24250 -0.24061 0.00191 13 4XY -0.13479 -0.13599 0.00124 -0.00005 -0.00011 14 4XZ 0.00841 0.04229 -0.00048 0.00019 0.00020 15 4YZ 0.00005 0.00137 0.13832 -0.14132 -0.03195 16 2 C 1S 0.02664 0.03991 -0.03598 -0.01719 -0.02855 17 2S -0.30280 0.11137 0.09095 -0.15966 -0.16586 18 2PX 0.10900 0.05354 0.01875 -0.15800 0.14380 19 2PY 0.14214 0.07468 -0.12224 0.04541 -0.05737 20 2PZ -0.04398 0.03932 0.03690 0.00349 0.04841 21 3S -0.46456 -1.68617 1.03760 0.45974 1.21132 22 3PX -0.38444 -0.37048 -0.16608 0.30259 -0.25244 23 3PY -0.17603 0.35380 -0.15135 -0.40008 -0.32706 24 3PZ 0.26089 -0.53773 -0.31907 0.06716 0.17232 25 4XX 0.10737 0.35347 -0.32731 -0.12911 -0.03269 26 4YY 0.23484 -0.22384 -0.04086 0.22580 0.21429 27 4ZZ -0.30298 -0.11574 0.33868 -0.10015 -0.19474 28 4XY 0.14660 -0.02406 0.10383 -0.24442 0.17407 29 4XZ -0.36044 0.23569 0.13288 -0.04168 0.09194 30 4YZ -0.13772 0.00943 0.05714 -0.15565 0.14800 31 3 C 1S 0.00890 -0.02008 -0.01975 -0.00667 0.01252 32 2S -0.31358 -0.39329 0.35229 0.45439 0.24162 33 2PX -0.14565 -0.08528 0.08110 0.08515 0.04487 34 2PY -0.02405 -0.06565 -0.06900 -0.16277 -0.03716 35 2PZ 0.02587 0.03195 -0.06304 -0.02946 0.00810 36 3S 0.28070 1.32061 -0.34093 -0.26276 -0.73035 37 3PX 0.23838 0.83873 -0.20682 -0.49275 -0.22753 38 3PY -0.07702 -0.38709 -0.04538 0.46662 -0.20910 39 3PZ -0.29677 0.28393 0.49969 -0.15825 0.49418 40 4XX 0.23963 0.19876 -0.08527 -0.15467 -0.30662 41 4YY 0.06211 -0.22961 -0.27224 -0.15998 0.20377 42 4ZZ -0.27982 0.03858 0.31019 0.29039 0.05647 43 4XY 0.06461 0.07621 -0.14557 -0.10968 0.27980 44 4XZ -0.28114 -0.09253 0.17260 0.15535 -0.22412 45 4YZ -0.13930 0.40854 -0.01916 -0.32768 -0.31548 46 4 C 1S -0.00890 0.01976 -0.02013 -0.00660 0.01260 47 2S 0.31378 0.39921 0.34482 0.45512 0.24237 48 2PX 0.14572 0.08663 0.07957 0.08511 0.04478 49 2PY -0.02402 -0.06454 0.07011 0.16277 0.03709 50 2PZ 0.02586 0.03300 0.06246 0.02951 -0.00804 51 3S -0.28091 -1.32670 -0.31587 -0.26609 -0.73404 52 3PX -0.23862 -0.84220 -0.19190 -0.49354 -0.22845 53 3PY -0.07716 -0.38600 0.05260 -0.46756 0.20806 54 3PZ -0.29660 0.27549 -0.50411 0.15785 -0.49472 55 4XX -0.23970 -0.20016 -0.08176 -0.15466 -0.30646 56 4YY -0.06221 0.22500 -0.27614 -0.15991 0.20375 57 4ZZ 0.27999 -0.03337 0.31075 0.29027 0.05630 58 4XY 0.06467 0.07868 0.14433 0.10949 -0.27982 59 4XZ -0.28125 -0.09554 -0.17074 -0.15574 0.22350 60 4YZ 0.13944 -0.40854 -0.01218 -0.32785 -0.31568 61 5 C 1S -0.02666 -0.04055 -0.03525 -0.01724 -0.02861 62 2S 0.30277 -0.10989 0.09293 -0.16006 -0.16625 63 2PX -0.10904 -0.05311 0.01973 -0.15806 0.14368 64 2PY 0.14216 0.07683 0.12083 -0.04535 0.05746 65 2PZ -0.04397 0.03871 -0.03755 -0.00346 -0.04834 66 3S 0.46501 1.70462 1.00681 0.46211 1.21383 67 3PX 0.38457 0.36735 -0.17243 0.30239 -0.25275 68 3PY -0.17596 0.35650 0.14489 0.40105 0.32781 69 3PZ 0.26083 -0.53230 0.32758 -0.06649 -0.17202 70 4XX -0.10758 -0.35905 -0.32118 -0.12908 -0.03257 71 4YY -0.23485 0.22301 -0.04448 0.22569 0.21397 72 4ZZ 0.30320 0.12165 0.33645 -0.10009 -0.19455 73 4XY 0.14653 -0.02590 -0.10351 0.24456 -0.17409 74 4XZ -0.36055 0.23332 -0.13703 0.04206 -0.09197 75 4YZ 0.13768 -0.00859 0.05713 -0.15588 0.14724 76 6 H 1S 0.14926 0.22054 -0.15915 0.08350 -0.26783 77 2S 0.01305 0.18145 0.04567 -0.01400 0.02396 78 7 H 1S 0.24869 0.11686 -0.34772 -0.03891 0.10869 79 2S 0.01090 -0.15163 -0.09445 0.05715 -0.01165 80 8 H 1S 0.22681 -0.25867 -0.28077 -0.11445 -0.13116 81 2S 0.02702 -0.15701 -0.03972 0.14074 -0.06280 82 9 H 1S 0.02164 0.25837 -0.06375 -0.26243 0.30591 83 2S -0.05508 0.12638 0.07130 -0.16929 0.06072 84 10 H 1S -0.02171 -0.25934 -0.05942 -0.26245 0.30575 85 2S 0.05499 -0.12510 0.07340 -0.16922 0.06085 86 11 H 1S -0.22683 0.25399 -0.28529 -0.11405 -0.13075 87 2S -0.02692 0.15633 -0.04248 0.14079 -0.06277 88 12 H 1S -0.24889 -0.12303 -0.34533 -0.03933 0.10809 89 2S -0.01090 0.14997 -0.09685 0.05695 -0.01172 90 13 H 1S -0.14931 -0.22330 -0.15533 0.08379 -0.26743 91 2S -0.01308 -0.18056 0.04866 -0.01386 0.02386 92 14 O 1S 0.00000 0.00014 0.01626 -0.01298 0.00351 93 2S -0.00007 0.00241 0.28440 -0.39515 -0.28470 94 2PX -0.00002 -0.00003 -0.00107 0.11860 0.31160 95 2PY 0.06280 0.12486 -0.00112 0.00005 0.00005 96 2PZ -0.01809 -0.04497 0.00041 -0.00002 0.00003 97 3S 0.00036 -0.00942 -1.11292 1.27810 0.14503 98 3PX -0.00012 0.00187 0.22772 -0.36027 -0.19809 99 3PY -0.21744 -0.39873 0.00360 -0.00016 -0.00014 100 3PZ 0.06737 0.08584 -0.00076 0.00007 0.00009 101 4XX 0.00000 0.00111 0.12613 -0.13073 -0.06267 102 4YY 0.00002 0.00278 0.30963 -0.32870 0.07866 103 4ZZ -0.00003 -0.00256 -0.28095 0.27014 -0.18674 104 4XY 0.12980 0.35634 -0.00306 0.00005 -0.00006 105 4XZ -0.05889 -0.12855 0.00135 -0.00025 0.00006 106 4YZ 0.00007 -0.00026 -0.04002 0.17172 -0.01342 86 87 88 89 90 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.10131 2.21612 2.27456 2.28211 2.32890 1 1 C 1S -0.00003 -0.02837 -0.01174 0.00017 0.00007 2 2S -0.00033 -0.50049 -0.12706 0.00172 0.00017 3 2PX -0.00016 0.07261 0.02397 -0.00031 0.00011 4 2PY -0.01264 0.00000 -0.00456 -0.34199 0.02198 5 2PZ 0.13026 -0.00001 -0.00036 -0.03446 -0.14831 6 3S 0.00200 1.99298 0.50781 -0.00715 -0.00149 7 3PX -0.00170 -1.28284 -0.27856 0.00406 0.00090 8 3PY 0.27171 0.00046 -0.02194 -1.65096 0.44916 9 3PZ -0.09058 0.00014 0.00278 0.21322 0.08491 10 4XX -0.00037 0.00500 0.02793 -0.00039 -0.00015 11 4YY 0.00040 0.24132 0.21217 -0.00281 0.00004 12 4ZZ 0.00004 -0.17694 -0.25061 0.00334 0.00025 13 4XY -0.09335 -0.00005 0.00076 0.06085 -0.09829 14 4XZ 0.06373 -0.00004 -0.00101 -0.09208 -0.28435 15 4YZ 0.00008 -0.26806 0.72523 -0.00942 0.00041 16 2 C 1S 0.02152 0.04056 0.01360 -0.04279 0.01826 17 2S 0.21796 0.24998 -0.00318 -0.29996 0.14392 18 2PX 0.05830 -0.08262 -0.00005 0.05412 0.02570 19 2PY 0.04511 0.08913 0.04176 -0.05821 0.01765 20 2PZ 0.06009 0.05237 -0.00151 0.00880 -0.03375 21 3S -1.18045 -1.73841 -0.36510 1.73456 -0.88627 22 3PX 0.31403 0.27035 0.10039 0.34683 0.01357 23 3PY 0.42304 0.80312 0.16223 -0.86345 0.21377 24 3PZ 0.09695 0.12305 -0.09445 -0.05289 -0.44638 25 4XX -0.16188 0.05968 -0.07547 0.14335 -0.24516 26 4YY 0.19733 0.15633 0.11020 0.20000 -0.23585 27 4ZZ -0.04751 -0.20218 -0.01033 -0.39626 0.47930 28 4XY -0.07632 0.08194 -0.07271 -0.22635 -0.18760 29 4XZ -0.05659 0.35179 -0.31640 0.02664 -0.21475 30 4YZ 0.47069 0.33629 0.39335 -0.23964 -0.30599 31 3 C 1S -0.05129 -0.01856 -0.01073 0.01324 -0.02992 32 2S -0.33680 -0.03411 0.07844 0.07623 0.08660 33 2PX 0.08924 0.08977 0.02750 -0.06062 0.06794 34 2PY -0.04865 0.03137 -0.03842 -0.03573 -0.08153 35 2PZ 0.04420 0.04169 0.00477 0.02952 -0.02338 36 3S 2.05184 0.63898 0.12165 -0.81031 0.54403 37 3PX 0.55433 0.34025 0.08958 -0.08971 0.51838 38 3PY -0.62510 0.05118 0.07737 0.27405 -0.17200 39 3PZ -0.27471 -0.12939 -0.12133 0.36289 -0.03146 40 4XX -0.19729 0.01247 0.03202 -0.24420 -0.12288 41 4YY 0.02704 -0.30456 -0.16682 -0.03709 0.06302 42 4ZZ 0.16566 0.27284 0.09986 0.28119 -0.03364 43 4XY -0.02578 0.13793 0.01985 0.40338 -0.00336 44 4XZ -0.46423 0.02636 -0.12504 0.00895 -0.38433 45 4YZ 0.15518 0.36258 -0.00838 0.06326 0.15286 46 4 C 1S 0.05126 -0.01854 -0.01106 -0.01297 0.02994 47 2S 0.33611 -0.03389 0.07645 -0.07811 -0.08642 48 2PX -0.08927 0.08977 0.02908 0.05984 -0.06802 49 2PY -0.04879 -0.03137 0.03749 -0.03663 -0.08146 50 2PZ 0.04417 -0.04170 -0.00412 0.02967 -0.02340 51 3S -2.04966 0.63808 0.14256 0.80673 -0.54498 52 3PX -0.55344 0.33995 0.09195 0.08722 -0.51872 53 3PY -0.62536 -0.05141 -0.07043 0.27583 -0.17193 54 3PZ -0.27369 0.12938 0.13042 0.35952 -0.03159 55 4XX 0.19775 0.01244 0.03770 0.24338 0.12269 56 4YY -0.02731 -0.30452 -0.16594 0.04131 -0.06308 57 4ZZ -0.16574 0.27280 0.09335 -0.28370 0.03387 58 4XY -0.02551 -0.13787 -0.00996 0.40394 -0.00346 59 4XZ -0.46429 -0.02629 0.12555 0.00545 -0.38429 60 4YZ -0.15466 0.36255 -0.01002 -0.06327 -0.15287 61 5 C 1S -0.02142 0.04055 0.01471 0.04240 -0.01832 62 2S -0.21726 0.24972 0.00531 0.29985 -0.14434 63 2PX -0.05852 -0.08265 -0.00143 -0.05410 -0.02561 64 2PY 0.04494 -0.08914 -0.04310 -0.05705 0.01775 65 2PZ 0.06018 -0.05235 0.00173 0.00870 -0.03379 66 3S 1.17581 -1.73722 -0.41149 -1.72354 0.88880 67 3PX -0.31331 0.27047 0.09096 -0.34927 -0.01374 68 3PY 0.42119 -0.80284 -0.18485 -0.85845 0.21487 69 3PZ 0.09714 -0.12301 0.09345 -0.05507 -0.44653 70 4XX 0.16200 0.05961 -0.07951 -0.14135 0.24509 71 4YY -0.19809 0.15645 0.10504 -0.20248 0.23647 72 4ZZ 0.04820 -0.20220 0.00009 0.39604 -0.47987 73 4XY -0.07631 -0.08187 0.06663 -0.22802 -0.18744 74 4XZ -0.05644 -0.35169 0.31734 0.01872 -0.21453 75 4YZ -0.47058 0.33629 0.39912 0.22980 0.30615 76 6 H 1S -0.26297 -0.25453 -0.08740 0.13765 0.33353 77 2S 0.05251 -0.04282 0.03137 0.02622 0.01161 78 7 H 1S 0.27601 0.39939 0.10316 0.00492 -0.38518 79 2S 0.02052 -0.05205 -0.09240 -0.02956 0.03302 80 8 H 1S -0.31240 -0.23967 -0.07332 -0.19601 -0.10745 81 2S 0.02773 0.13166 0.10095 -0.03913 0.12581 82 9 H 1S 0.17141 0.12643 0.02218 0.28590 0.22418 83 2S -0.04546 -0.03820 -0.02690 0.03467 0.03705 84 10 H 1S -0.17172 0.12643 0.01524 -0.28661 -0.22406 85 2S 0.04533 -0.03823 -0.02800 -0.03391 -0.03700 86 11 H 1S 0.31255 -0.23956 -0.06881 0.19786 0.10737 87 2S -0.02760 0.13169 0.10209 0.03645 -0.12575 88 12 H 1S -0.27602 0.39933 0.10273 -0.00744 0.38536 89 2S -0.02044 -0.05211 -0.09144 0.03187 -0.03317 90 13 H 1S 0.26327 -0.25458 -0.09069 -0.13545 -0.33368 91 2S -0.05264 -0.04286 0.03082 -0.02701 -0.01149 92 14 O 1S -0.00001 -0.00349 0.00057 -0.00001 0.00001 93 2S 0.00004 -0.03295 -0.00930 0.00024 0.00022 94 2PX -0.00027 -0.03582 0.01147 -0.00019 -0.00015 95 2PY 0.02657 0.00004 -0.00163 -0.12335 0.01366 96 2PZ 0.01399 0.00003 0.00017 0.01155 -0.01807 97 3S 0.00064 0.32092 0.02966 -0.00066 -0.00047 98 3PX 0.00004 0.04417 0.01395 -0.00012 0.00010 99 3PY -0.07132 -0.00013 0.00743 0.56422 -0.07761 100 3PZ -0.04545 -0.00011 -0.00038 -0.02212 0.14356 101 4XX -0.00012 -0.02760 0.00464 0.00002 0.00013 102 4YY 0.00004 -0.06983 -0.11897 0.00148 0.00010 103 4ZZ 0.00018 0.08576 0.11225 -0.00147 -0.00009 104 4XY -0.09680 -0.00002 -0.00740 -0.56980 -0.02947 105 4XZ 0.25293 -0.00005 -0.00097 -0.08868 -0.41167 106 4YZ -0.00006 0.09291 -0.37765 0.00459 -0.00017 91 92 93 94 95 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.40580 2.43457 2.47233 2.53962 2.59788 1 1 C 1S 0.00000 0.03692 -0.12254 0.00002 -0.09282 2 2S -0.00006 0.07986 -0.31110 0.00003 -0.08405 3 2PX 0.00004 0.06728 -0.15282 0.00002 -0.23026 4 2PY 0.19433 -0.00017 -0.00005 0.15988 0.00001 5 2PZ -0.04070 0.00002 0.00000 -0.01469 0.00018 6 3S 0.00046 -0.58433 2.88377 -0.00073 1.44793 7 3PX 0.00019 0.74938 -1.26673 0.00024 -0.51616 8 3PY 1.62244 -0.00182 -0.00047 1.08761 0.00031 9 3PZ -0.13592 0.00020 0.00043 -0.11141 0.00051 10 4XX 0.00003 -0.09186 0.32011 0.00004 -0.03768 11 4YY 0.00024 0.06224 0.23019 -0.00013 0.33784 12 4ZZ -0.00025 0.14799 -0.84873 0.00012 -0.52499 13 4XY -0.04328 0.00016 0.00001 -0.27418 -0.00006 14 4XZ -0.06011 0.00001 0.00021 0.12012 0.00080 15 4YZ 0.00057 0.01577 -0.19342 0.00033 -0.04810 16 2 C 1S 0.01457 -0.01871 0.07456 0.04863 -0.01973 17 2S 0.33748 -0.21037 0.17850 0.14333 0.06203 18 2PX -0.13170 0.00500 -0.00206 0.06649 -0.25812 19 2PY -0.01078 -0.05866 0.18200 0.09087 0.03802 20 2PZ 0.02120 0.01273 -0.05987 -0.05153 0.04424 21 3S -1.08912 1.06046 -2.22507 -1.39316 0.16464 22 3PX -0.72104 -0.39886 0.10564 -0.10548 -0.75302 23 3PY 0.29438 -0.40834 1.00970 0.47440 0.14698 24 3PZ 0.00984 -0.15471 -0.22934 -0.04677 0.04845 25 4XX -0.03624 0.06513 -0.26044 -0.39654 0.31342 26 4YY -0.04603 -0.02269 -0.24903 0.13916 -0.30287 27 4ZZ 0.02687 -0.00852 0.63513 0.30766 -0.08021 28 4XY 0.40971 -0.04672 0.08622 0.31477 0.60932 29 4XZ -0.20419 -0.25881 0.06595 0.23091 -0.19664 30 4YZ -0.07331 -0.37901 -0.02927 0.06166 0.02231 31 3 C 1S 0.05039 0.02388 -0.02803 -0.02681 0.05257 32 2S -0.04822 -0.03557 -0.02575 0.03802 0.06745 33 2PX -0.07242 -0.06337 0.15199 0.11043 -0.15635 34 2PY 0.12503 -0.01868 0.05999 -0.03819 -0.06016 35 2PZ 0.11234 0.02599 -0.03428 -0.05055 0.05772 36 3S -0.89569 -0.57572 0.80567 0.67732 -0.85899 37 3PX -0.32623 -0.15785 0.45699 0.18521 -0.58679 38 3PY 0.35377 -0.24254 0.00367 -0.02835 -0.12112 39 3PZ 0.25588 0.45705 -0.04043 -0.10059 0.10516 40 4XX -0.22269 -0.34217 0.14816 0.04018 -0.39603 41 4YY -0.33174 -0.10369 -0.08458 0.16283 0.21346 42 4ZZ 0.68793 0.50994 -0.11953 -0.26709 0.26432 43 4XY 0.09964 0.14511 0.19140 0.63618 -0.26880 44 4XZ 0.03267 -0.35200 -0.25612 0.00133 0.26683 45 4YZ -0.22100 0.29606 0.00679 0.09712 -0.02533 46 4 C 1S -0.05038 0.02393 -0.02797 0.02681 0.05256 47 2S 0.04824 -0.03580 -0.02567 -0.03802 0.06750 48 2PX 0.07247 -0.06342 0.15194 -0.11049 -0.15637 49 2PY 0.12503 0.01849 -0.06014 -0.03817 0.06023 50 2PZ 0.11229 -0.02613 0.03416 -0.05056 -0.05773 51 3S 0.89533 -0.57595 0.80420 -0.67760 -0.85898 52 3PX 0.32638 -0.15794 0.45607 -0.18531 -0.58748 53 3PY 0.35407 0.24230 -0.00394 -0.02833 0.12166 54 3PZ 0.25557 -0.45718 0.04046 -0.10046 -0.10477 55 4XX 0.22238 -0.34225 0.14824 -0.04012 -0.39622 56 4YY 0.33143 -0.10420 -0.08481 -0.16292 0.21380 57 4ZZ -0.68730 0.51071 -0.11924 0.26714 0.26415 58 4XY 0.09930 -0.14506 -0.19104 0.63627 0.26893 59 4XZ 0.03339 0.35218 0.25579 0.00129 -0.26709 60 4YZ 0.22136 0.29577 0.00650 -0.09708 -0.02528 61 5 C 1S -0.01454 -0.01865 0.07456 -0.04866 -0.01977 62 2S -0.33774 -0.20969 0.17858 -0.14338 0.06192 63 2PX 0.13176 0.00484 -0.00222 -0.06641 -0.25817 64 2PY -0.01084 0.05860 -0.18198 0.09095 -0.03792 65 2PZ 0.02126 -0.01274 0.05987 -0.05153 -0.04419 66 3S 1.08922 1.05728 -2.22492 1.39399 0.16583 67 3PX 0.72066 -0.40004 0.10496 0.10554 -0.75307 68 3PY 0.29433 0.40733 -1.00991 0.47479 -0.14697 69 3PZ 0.00990 0.15461 0.22897 -0.04705 -0.04910 70 4XX 0.03606 0.06500 -0.26020 0.39676 0.31361 71 4YY 0.04603 -0.02298 -0.24890 -0.13914 -0.30254 72 4ZZ -0.02656 -0.00815 0.63475 -0.30795 -0.08075 73 4XY 0.40980 0.04611 -0.08661 0.31504 -0.60948 74 4XZ -0.20363 0.25908 -0.06570 0.23091 0.19664 75 4YZ 0.07318 -0.37914 -0.02838 -0.06164 0.02316 76 6 H 1S 0.06664 0.26062 0.05946 -0.13589 -0.03296 77 2S 0.04791 -0.00843 -0.05731 0.04789 0.06361 78 7 H 1S 0.02720 -0.18297 -0.19275 -0.04983 0.01915 79 2S 0.09830 -0.04526 0.05159 0.07635 -0.01217 80 8 H 1S -0.34107 -0.35290 -0.03065 0.11144 -0.02211 81 2S 0.06307 0.00376 0.00315 -0.05948 0.02802 82 9 H 1S 0.06647 0.42154 0.12457 0.19200 -0.08614 83 2S -0.10937 -0.02851 -0.01683 -0.14801 -0.09246 84 10 H 1S -0.06578 0.42156 0.12426 -0.19204 -0.08633 85 2S 0.10929 -0.02866 -0.01693 0.14804 -0.09251 86 11 H 1S 0.34058 -0.35336 -0.03061 -0.11143 -0.02191 87 2S -0.06290 0.00388 0.00320 0.05954 0.02805 88 12 H 1S -0.02740 -0.18295 -0.19227 0.04994 0.01961 89 2S -0.09841 -0.04505 0.05151 -0.07636 -0.01226 90 13 H 1S -0.06642 0.26077 0.05901 0.13590 -0.03352 91 2S -0.04788 -0.00842 -0.05728 -0.04788 0.06356 92 14 O 1S 0.00001 0.00756 0.00767 -0.00001 0.00602 93 2S 0.00008 0.15534 -0.26984 -0.00006 -0.08105 94 2PX 0.00000 -0.05763 0.20062 0.00005 -0.01298 95 2PY 0.07997 -0.00011 -0.00003 0.07523 0.00001 96 2PZ -0.00263 -0.00002 0.00008 -0.00982 0.00001 97 3S -0.00039 -0.53634 0.30439 0.00018 0.10762 98 3PX 0.00011 0.15659 -0.11809 -0.00009 -0.04627 99 3PY -0.47030 0.00052 0.00018 -0.28853 -0.00007 100 3PZ 0.05579 0.00002 -0.00020 0.00102 -0.00046 101 4XX 0.00003 -0.04190 0.11337 -0.00003 0.10779 102 4YY 0.00000 0.10113 -0.19991 -0.00003 -0.07963 103 4ZZ 0.00004 0.02348 0.04536 -0.00005 0.04432 104 4XY 0.39638 -0.00031 -0.00019 0.06001 0.00000 105 4XZ -0.09798 0.00005 0.00005 0.06580 0.00081 106 4YZ -0.00004 0.02034 0.08082 -0.00006 -0.01406 96 97 98 99 100 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.65666 2.70338 2.74259 2.99774 3.04445 1 1 C 1S 0.00009 -0.00001 -0.05138 -0.01436 0.00000 2 2S -0.00015 0.00009 -0.49897 -1.38032 -0.00008 3 2PX 0.00025 -0.00003 -0.08483 -1.26572 -0.00003 4 2PY -0.02346 -0.04168 -0.00002 -0.00001 -0.11821 5 2PZ 0.16844 -0.07399 -0.00015 -0.00029 0.00913 6 3S -0.00135 0.00037 0.43443 -2.23819 0.00008 7 3PX 0.00057 0.00010 -1.26462 -0.96693 -0.00007 8 3PY -0.16219 -0.61863 -0.00004 0.00005 0.13128 9 3PZ 0.45277 0.02695 -0.00029 -0.00044 0.07579 10 4XX 0.00011 -0.00007 0.66865 -0.83006 0.00001 11 4YY -0.00067 0.00022 -0.66898 0.43500 0.00002 12 4ZZ 0.00088 -0.00020 -0.09971 0.49808 0.00001 13 4XY -0.06175 -0.35294 -0.00004 -0.00005 1.13205 14 4XZ 0.86013 -0.36595 -0.00041 -0.00028 -0.10584 15 4YZ 0.00006 -0.00017 0.08103 -0.00439 0.00008 16 2 C 1S 0.01755 0.03759 -0.00532 -0.01966 -0.01976 17 2S -0.01395 -0.13077 0.31173 -0.04647 0.26879 18 2PX 0.04557 0.09894 0.01081 0.02591 0.18092 19 2PY 0.04440 0.08284 -0.03866 0.00954 -0.15354 20 2PZ 0.00252 -0.04323 -0.00625 -0.00207 0.01364 21 3S -0.25649 -0.06059 -0.84753 0.36556 -0.53270 22 3PX 0.21557 0.56692 0.13008 0.10778 0.38280 23 3PY -0.10419 0.05981 0.48179 -0.26825 -0.10179 24 3PZ -0.35946 -0.05942 0.00218 0.08355 -0.18929 25 4XX -0.08123 -0.13925 0.42918 -0.10961 -0.35295 26 4YY -0.10764 0.05367 -0.43074 0.11043 0.33719 27 4ZZ 0.21423 0.20112 -0.14204 -0.07839 -0.14945 28 4XY -0.15722 -0.17074 -0.31294 -0.00695 -0.41444 29 4XZ -0.01098 0.13722 -0.01609 -0.00936 0.10966 30 4YZ -0.27607 0.21955 0.02345 -0.03143 -0.03799 31 3 C 1S 0.01314 0.03196 0.00278 0.00965 -0.01840 32 2S -0.01677 0.06246 -0.03538 0.03711 -0.04522 33 2PX 0.02160 0.11377 -0.01918 -0.00005 0.10413 34 2PY 0.08828 0.25486 -0.01618 -0.00746 0.08560 35 2PZ 0.00242 0.04740 0.00625 0.00669 -0.01512 36 3S -0.23673 -0.64290 0.20893 -0.17552 0.48482 37 3PX 0.34126 0.29376 0.09565 -0.15001 0.37889 38 3PY 0.45866 0.85585 -0.02397 0.11408 0.25563 39 3PZ 0.20064 0.10345 -0.06290 -0.10490 0.00466 40 4XX 0.22223 0.61282 0.02960 -0.02554 0.21192 41 4YY -0.30161 -0.65320 -0.12792 0.04418 -0.18201 42 4ZZ 0.11506 0.08772 0.11766 0.02077 -0.04776 43 4XY 0.03377 0.08712 -0.16441 0.06712 0.18680 44 4XZ -0.13319 -0.06077 0.05593 -0.01679 -0.09464 45 4YZ -0.11938 -0.36129 0.13735 -0.02729 -0.08561 46 4 C 1S -0.01323 -0.03194 0.00279 0.00966 0.01840 47 2S 0.01651 -0.06243 -0.03502 0.03721 0.04529 48 2PX -0.02140 -0.11380 -0.01915 -0.00005 -0.10413 49 2PY 0.08817 0.25487 0.01622 0.00746 0.08561 50 2PZ 0.00251 0.04741 -0.00625 -0.00669 -0.01514 51 3S 0.23832 0.64258 0.20779 -0.17592 -0.48488 52 3PX -0.34017 -0.29392 0.09530 -0.15011 -0.37893 53 3PY 0.45852 0.85592 0.02354 -0.11425 0.25562 54 3PZ 0.20074 0.10320 0.06272 0.10482 0.00481 55 4XX -0.22161 -0.61297 0.02951 -0.02557 -0.21194 56 4YY 0.30116 0.65332 -0.12786 0.04418 0.18199 57 4ZZ -0.11530 -0.08766 0.11757 0.02075 0.04774 58 4XY 0.03346 0.08714 0.16419 -0.06715 0.18684 59 4XZ -0.13281 -0.06072 -0.05602 0.01680 -0.09466 60 4YZ 0.11956 0.36125 0.13740 -0.02729 0.08558 61 5 C 1S -0.01756 -0.03757 -0.00533 -0.01966 0.01976 62 2S 0.01431 0.13056 0.31173 -0.04650 -0.26876 63 2PX -0.04506 -0.09905 0.01079 0.02591 -0.18094 64 2PY 0.04469 0.08273 0.03866 -0.00953 -0.15354 65 2PZ 0.00256 -0.04327 0.00621 0.00206 0.01374 66 3S 0.25604 0.06085 -0.84721 0.36582 0.53258 67 3PX -0.21429 -0.56729 0.12986 0.10774 -0.38283 68 3PY -0.10389 0.05987 -0.48156 0.26846 -0.10184 69 3PZ -0.35944 -0.05917 -0.00182 -0.08334 -0.18936 70 4XX 0.08099 0.13920 0.42914 -0.10961 0.35295 71 4YY 0.10822 -0.05379 -0.43075 0.11042 -0.33711 72 4ZZ -0.21471 -0.20082 -0.14200 -0.07839 0.14934 73 4XY -0.15577 -0.17111 0.31283 0.00698 -0.41447 74 4XZ -0.01133 0.13722 0.01591 0.00937 0.10978 75 4YZ 0.27591 -0.21971 0.02334 -0.03153 0.03832 76 6 H 1S 0.22264 -0.11271 0.16344 -0.02075 0.05986 77 2S 0.01007 -0.07688 -0.12698 0.06192 0.07028 78 7 H 1S -0.19638 -0.00676 0.10370 -0.00541 0.03126 79 2S 0.01278 -0.03233 0.00843 0.07431 -0.03159 80 8 H 1S -0.07474 0.01391 -0.06894 0.03221 -0.02746 81 2S -0.01936 0.02595 0.06289 0.03420 -0.02295 82 9 H 1S 0.04774 -0.07431 -0.04316 0.00454 0.02286 83 2S 0.03098 -0.00300 0.01191 -0.06769 -0.01696 84 10 H 1S -0.04761 0.07438 -0.04305 0.00457 -0.02290 85 2S -0.03077 0.00299 0.01180 -0.06772 0.01695 86 11 H 1S 0.07464 -0.01394 -0.06881 0.03224 0.02749 87 2S 0.01933 -0.02603 0.06285 0.03418 0.02301 88 12 H 1S 0.19658 0.00657 0.10361 -0.00547 -0.03116 89 2S -0.01270 0.03231 0.00838 0.07426 0.03159 90 13 H 1S -0.22240 0.11272 0.16347 -0.02069 -0.05994 91 2S -0.01022 0.07694 -0.12682 0.06202 -0.07024 92 14 O 1S -0.00001 0.00000 -0.00035 -0.00851 0.00000 93 2S -0.00015 0.00020 -0.80619 -0.78664 -0.00002 94 2PX 0.00023 -0.00013 0.36232 -0.35354 -0.00001 95 2PY -0.00512 0.00550 0.00001 0.00000 -0.03692 96 2PZ -0.00678 0.01396 0.00012 -0.00010 0.00694 97 3S 0.00002 -0.00038 1.64230 3.01720 0.00005 98 3PX 0.00001 0.00015 -0.71233 -1.84007 -0.00003 99 3PY 0.06253 0.23693 0.00001 -0.00004 -0.40491 100 3PZ -0.44501 0.12450 0.00004 -0.00040 0.01411 101 4XX -0.00044 0.00012 0.19626 1.58722 0.00004 102 4YY 0.00006 0.00001 -0.06474 -0.53192 0.00001 103 4ZZ 0.00018 -0.00005 -0.24672 -0.50040 -0.00004 104 4XY -0.08718 -0.36359 -0.00004 0.00002 0.74316 105 4XZ 0.84628 -0.31316 -0.00040 0.00059 -0.06061 106 4YZ -0.00002 -0.00009 -0.02434 0.00186 0.00021 101 102 103 104 105 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 3.99546 4.13785 4.26907 4.32033 4.53672 1 1 C 1S 0.23931 -0.10579 -0.00011 -0.23535 -0.00013 2 2S -2.02018 0.45190 0.00054 0.84247 0.00075 3 2PX 0.09584 -0.09081 -0.00005 -0.11746 -0.00006 4 2PY 0.00001 0.00000 -0.09919 0.00004 0.03307 5 2PZ 0.00006 -0.00001 -0.00135 -0.00005 -0.01070 6 3S -2.43771 -0.82015 -0.00023 -1.55318 0.00075 7 3PX -2.12184 -0.88124 -0.00051 -2.28867 -0.00039 8 3PY 0.00011 0.00006 0.57924 -0.00010 -0.47458 9 3PZ -0.00075 -0.00026 -0.04599 -0.00059 0.05245 10 4XX 1.28123 -0.45134 -0.00047 -0.90422 -0.00067 11 4YY 1.04827 -0.20707 -0.00038 -0.68176 -0.00056 12 4ZZ 1.06589 -0.32330 -0.00036 -0.71928 -0.00045 13 4XY 0.00000 -0.00001 0.24999 -0.00011 -0.14923 14 4XZ 0.00000 -0.00007 -0.03153 -0.00010 -0.01254 15 4YZ -0.01232 -0.02776 -0.00002 -0.01012 0.00002 16 2 C 1S 0.07387 -0.20895 0.31255 -0.17405 -0.19805 17 2S -0.32367 1.25818 -1.57673 0.86005 1.02497 18 2PX -0.04203 -0.02859 0.01777 0.07228 0.02807 19 2PY 0.08340 0.00495 -0.05980 0.03047 0.04358 20 2PZ -0.02767 0.00004 -0.00843 -0.01076 -0.02590 21 3S -0.67764 0.49875 -1.77847 0.90382 1.90305 22 3PX 0.27945 0.22409 -0.17939 0.11583 -0.06304 23 3PY 0.14737 0.11245 0.16540 0.07848 -0.14642 24 3PZ 0.13522 0.05566 0.11054 0.08090 0.11080 25 4XX 0.30851 -0.69198 1.09102 -0.68126 -0.85803 26 4YY 0.08239 -0.82240 1.15972 -0.59480 -0.76983 27 4ZZ 0.30987 -0.81847 1.18396 -0.62977 -0.70914 28 4XY 0.06882 -0.00787 -0.05799 -0.13977 -0.05940 29 4XZ -0.01513 -0.04126 0.01670 0.03841 0.04401 30 4YZ 0.02894 -0.02780 0.00262 0.01860 0.00378 31 3 C 1S -0.01792 -0.25618 0.19911 0.24414 0.30807 32 2S 0.17516 1.50258 -1.01246 -1.12918 -1.63412 33 2PX -0.00162 0.01640 -0.01007 0.09168 0.06378 34 2PY -0.02238 -0.01664 -0.07101 -0.01189 -0.04780 35 2PZ 0.01192 -0.00139 0.00018 0.01935 -0.03577 36 3S 0.23215 0.91629 -1.09975 -1.32719 -2.72540 37 3PX -0.05534 -0.06610 0.00982 -0.36302 -0.19923 38 3PY 0.15703 0.13640 0.22610 0.15723 0.22218 39 3PZ -0.18855 -0.13524 -0.05947 -0.37532 0.09821 40 4XX -0.13868 -0.95153 0.59831 0.93275 1.24103 41 4YY -0.07217 -0.89349 0.83587 0.79239 1.31054 42 4ZZ -0.06679 -0.99368 0.75608 0.90998 1.11029 43 4XY -0.02531 0.06103 -0.02240 0.08227 0.03439 44 4XZ 0.01989 -0.04613 0.03189 -0.02300 -0.02790 45 4YZ -0.00584 0.04810 0.05334 -0.04552 0.04454 46 4 C 1S -0.01797 -0.25621 -0.19894 0.24419 -0.30820 47 2S 0.17581 1.50286 1.01167 -1.12904 1.63478 48 2PX -0.00161 0.01640 0.01012 0.09167 -0.06383 49 2PY 0.02235 0.01664 -0.07101 0.01192 -0.04779 50 2PZ -0.01194 0.00138 0.00016 -0.01937 -0.03578 51 3S 0.23137 0.91612 1.09880 -1.32816 2.72656 52 3PX -0.05557 -0.06622 -0.01006 -0.36326 0.19948 53 3PY -0.15753 -0.13656 0.22602 -0.15778 0.22206 54 3PZ 0.18826 0.13519 -0.05920 0.37520 0.09820 55 4XX -0.13892 -0.95166 -0.59768 0.93271 -1.24165 56 4YY -0.07251 -0.89364 -0.83531 0.79249 -1.31100 57 4ZZ -0.06704 -0.99382 -0.75545 0.91010 -1.11076 58 4XY 0.02525 -0.06103 -0.02245 -0.08229 0.03444 59 4XZ -0.01995 0.04612 0.03189 0.02293 -0.02794 60 4YZ -0.00587 0.04809 -0.05337 -0.04550 -0.04451 61 5 C 1S 0.07383 -0.20897 -0.31263 -0.17380 0.19831 62 2S -0.32364 1.25822 1.57703 0.85862 -1.02638 63 2PX -0.04205 -0.02860 -0.01771 0.07226 -0.02808 64 2PY -0.08342 -0.00495 -0.05980 -0.03044 0.04367 65 2PZ 0.02762 -0.00006 -0.00841 0.01071 -0.02592 66 3S -0.67704 0.49904 1.77900 0.90275 -1.90531 67 3PX 0.27934 0.22407 0.17939 0.11563 0.06318 68 3PY -0.14690 -0.11229 0.16544 -0.07819 -0.14673 69 3PZ -0.13439 -0.05543 0.11041 -0.08038 0.11088 70 4XX 0.30845 -0.69201 -1.09131 -0.68028 0.85915 71 4YY 0.08234 -0.82245 -1.15989 -0.59382 0.77092 72 4ZZ 0.30976 -0.81854 -1.18425 -0.62880 0.71008 73 4XY -0.06883 0.00786 -0.05789 0.13978 -0.05933 74 4XZ 0.01519 0.04127 0.01666 -0.03840 0.04403 75 4YZ 0.02906 -0.02781 -0.00258 0.01860 -0.00382 76 6 H 1S -0.03617 0.08477 -0.06774 0.00724 -0.00299 77 2S 0.05398 -0.24621 0.27823 -0.19795 -0.28650 78 7 H 1S -0.03253 0.08792 -0.05849 0.01598 -0.01380 79 2S 0.24768 -0.15852 0.40446 -0.14638 -0.19069 80 8 H 1S 0.01741 0.11977 -0.03323 0.00878 0.02304 81 2S 0.05150 -0.21462 0.26362 0.42277 0.34088 82 9 H 1S -0.03243 0.09096 -0.04067 -0.08642 -0.01300 83 2S -0.11913 -0.33020 0.13634 0.02755 0.36177 84 10 H 1S -0.03237 0.09098 0.04061 -0.08640 0.01301 85 2S -0.11924 -0.33027 -0.13631 0.02744 -0.36190 86 11 H 1S 0.01748 0.11980 0.03324 0.00883 -0.02305 87 2S 0.05139 -0.21468 -0.26333 0.42278 -0.34106 88 12 H 1S -0.03261 0.08789 0.05851 0.01587 0.01381 89 2S 0.24738 -0.15861 -0.40455 -0.14623 0.19096 90 13 H 1S -0.03612 0.08480 0.06772 0.00722 0.00299 91 2S 0.05434 -0.24612 -0.27828 -0.19741 0.28672 92 14 O 1S -0.45136 -0.13858 -0.00006 -0.31100 -0.00001 93 2S -0.55454 -0.14414 -0.00009 -0.49800 -0.00002 94 2PX 0.36993 -0.02230 -0.00004 0.01704 -0.00009 95 2PY 0.00001 0.00000 -0.01650 0.00002 0.00504 96 2PZ 0.00008 0.00000 0.00814 0.00002 0.00641 97 3S 6.00183 2.10694 0.00108 5.06265 0.00029 98 3PX -1.27550 -0.56295 -0.00034 -1.39797 -0.00017 99 3PY -0.00005 -0.00002 -0.11347 -0.00002 0.10559 100 3PZ -0.00021 -0.00013 -0.00388 -0.00034 -0.01645 101 4XX -1.38838 -0.28727 -0.00008 -0.63924 0.00012 102 4YY -1.55707 -0.51322 -0.00023 -1.11441 -0.00003 103 4ZZ -1.53421 -0.45164 -0.00024 -1.06047 -0.00008 104 4XY 0.00001 0.00000 0.08189 -0.00001 -0.05857 105 4XZ -0.00002 0.00004 -0.00685 0.00010 -0.00342 106 4YZ 0.00066 0.00862 0.00006 0.00417 -0.00005 106 (A)--V EIGENVALUES -- 4.63965 1 1 C 1S -0.37018 2 2S 1.56755 3 2PX -0.19232 4 2PY -0.00001 5 2PZ -0.00010 6 3S 0.72037 7 3PX -2.87022 8 3PY 0.00034 9 3PZ -0.00031 10 4XX -1.67253 11 4YY -1.40180 12 4ZZ -1.14548 13 4XY 0.00004 14 4XZ -0.00006 15 4YZ 0.01164 16 2 C 1S 0.23127 17 2S -1.15635 18 2PX -0.00513 19 2PY -0.06048 20 2PZ -0.00155 21 3S -2.70825 22 3PX 0.36723 23 3PY 0.62129 24 3PZ 0.08820 25 4XX 1.01810 26 4YY 0.92639 27 4ZZ 0.80113 28 4XY -0.13833 29 4XZ -0.00133 30 4YZ -0.00794 31 3 C 1S -0.07988 32 2S 0.45624 33 2PX -0.00572 34 2PY -0.00589 35 2PZ 0.02947 36 3S 1.01998 37 3PX 0.14056 38 3PY 0.27556 39 3PZ -0.34057 40 4XX -0.42401 41 4YY -0.29152 42 4ZZ -0.27143 43 4XY -0.02631 44 4XZ 0.03709 45 4YZ 0.02261 46 4 C 1S -0.07954 47 2S 0.45491 48 2PX -0.00564 49 2PY 0.00594 50 2PZ -0.02946 51 3S 1.01601 52 3PX 0.13990 53 3PY -0.27629 54 3PZ 0.34036 55 4XX -0.42282 56 4YY -0.29022 57 4ZZ -0.27032 58 4XY 0.02624 59 4XZ -0.03710 60 4YZ 0.02265 61 5 C 1S 0.23112 62 2S -1.15572 63 2PX -0.00512 64 2PY 0.06044 65 2PZ 0.00152 66 3S -2.70603 67 3PX 0.36697 68 3PY -0.62080 69 3PZ -0.08791 70 4XX 1.01750 71 4YY 0.92585 72 4ZZ 0.80064 73 4XY 0.13837 74 4XZ 0.00123 75 4YZ -0.00796 76 6 H 1S -0.00854 77 2S 0.14590 78 7 H 1S 0.05786 79 2S 0.31146 80 8 H 1S 0.02050 81 2S 0.01772 82 9 H 1S -0.04726 83 2S -0.22113 84 10 H 1S -0.04724 85 2S -0.22092 86 11 H 1S 0.02062 87 2S 0.01805 88 12 H 1S 0.05780 89 2S 0.31122 90 13 H 1S -0.00856 91 2S 0.14589 92 14 O 1S -0.24920 93 2S -0.52353 94 2PX -0.09539 95 2PY 0.00001 96 2PZ 0.00000 97 3S 4.58528 98 3PX -1.43438 99 3PY -0.00012 100 3PZ -0.00047 101 4XX -0.27609 102 4YY -0.86751 103 4ZZ -0.94980 104 4XY 0.00005 105 4XZ 0.00024 106 4YZ -0.01183 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.05559 2 2S -0.07541 0.36532 3 2PX 0.00641 -0.01241 0.43590 4 2PY 0.00000 0.00000 0.00000 0.41773 5 2PZ 0.00000 0.00000 0.00002 -0.01383 0.25644 6 3S -0.14401 0.26289 -0.08552 0.00000 -0.00002 7 3PX 0.05585 -0.08088 0.01861 -0.00001 -0.00004 8 3PY 0.00000 0.00000 0.00000 0.08709 0.01032 9 3PZ 0.00001 -0.00003 -0.00001 0.00399 0.14750 10 4XX -0.01538 -0.00285 0.01736 0.00000 0.00000 11 4YY -0.01351 -0.01091 -0.02079 0.00000 0.00000 12 4ZZ -0.00981 -0.01865 -0.00869 0.00000 0.00001 13 4XY 0.00000 0.00000 0.00000 -0.01433 0.00255 14 4XZ 0.00000 0.00000 0.00001 0.00254 0.01737 15 4YZ 0.00048 -0.00087 0.00091 0.00000 0.00000 16 2 C 1S 0.01173 -0.02201 0.03004 -0.05091 0.00394 17 2S -0.02160 0.03623 -0.05518 0.09835 -0.00709 18 2PX -0.04136 0.08964 -0.08697 0.16998 -0.01772 19 2PY 0.05710 -0.12030 0.13617 -0.20873 0.02171 20 2PZ -0.00698 0.01628 -0.01798 0.03019 0.04520 21 3S 0.00554 0.00389 -0.08326 0.15416 -0.01422 22 3PX -0.01306 0.02675 -0.02112 0.10044 -0.01562 23 3PY 0.00910 -0.03095 0.07552 -0.12070 0.01008 24 3PZ -0.00285 0.00731 -0.00409 0.02024 0.00765 25 4XX -0.00124 0.00127 0.00732 0.00366 0.00012 26 4YY -0.00384 0.00692 -0.00748 -0.00162 -0.00029 27 4ZZ 0.00224 -0.00525 0.00489 -0.00624 0.00020 28 4XY 0.00605 -0.01192 0.00501 -0.01040 0.00178 29 4XZ -0.00041 0.00079 -0.00040 0.00152 0.00460 30 4YZ 0.00060 -0.00121 0.00126 -0.00063 -0.00387 31 3 C 1S -0.00463 0.01016 -0.01159 -0.00058 0.00012 32 2S 0.00887 -0.02073 0.02961 -0.00071 -0.00081 33 2PX 0.01320 -0.03516 0.03439 -0.02559 0.00958 34 2PY -0.00910 0.02058 -0.02174 -0.01849 0.00262 35 2PZ -0.00287 0.00675 -0.00614 -0.00577 -0.00692 36 3S 0.01330 -0.03284 0.05911 0.00685 -0.00324 37 3PX 0.01195 -0.02735 0.02471 -0.02631 0.00513 38 3PY -0.00812 0.01486 0.00190 -0.01152 -0.00553 39 3PZ 0.00227 0.00077 -0.02573 -0.00572 -0.00630 40 4XX -0.00189 0.00402 -0.00626 0.00528 0.00041 41 4YY 0.00082 -0.00168 0.00319 -0.00354 0.00040 42 4ZZ -0.00008 0.00005 0.00191 -0.00056 -0.00090 43 4XY 0.00111 -0.00276 0.00455 -0.00428 0.00042 44 4XZ -0.00045 0.00119 -0.00095 0.00078 0.00125 45 4YZ 0.00021 -0.00054 0.00040 0.00068 -0.00005 46 4 C 1S -0.00463 0.01016 -0.01159 0.00058 -0.00012 47 2S 0.00887 -0.02073 0.02961 0.00071 0.00082 48 2PX 0.01320 -0.03516 0.03439 0.02559 -0.00956 49 2PY 0.00910 -0.02058 0.02174 -0.01849 0.00262 50 2PZ 0.00287 -0.00674 0.00613 -0.00578 -0.00691 51 3S 0.01332 -0.03286 0.05908 -0.00684 0.00326 52 3PX 0.01196 -0.02736 0.02470 0.02631 -0.00512 53 3PY 0.00812 -0.01486 -0.00191 -0.01152 -0.00553 54 3PZ -0.00227 -0.00077 0.02573 -0.00574 -0.00629 55 4XX -0.00189 0.00402 -0.00626 -0.00528 -0.00041 56 4YY 0.00082 -0.00168 0.00319 0.00354 -0.00040 57 4ZZ -0.00008 0.00004 0.00191 0.00056 0.00090 58 4XY -0.00111 0.00276 -0.00455 -0.00428 0.00042 59 4XZ 0.00045 -0.00119 0.00096 0.00078 0.00125 60 4YZ 0.00021 -0.00054 0.00040 -0.00068 0.00005 61 5 C 1S 0.01173 -0.02201 0.03004 0.05091 -0.00394 62 2S -0.02160 0.03623 -0.05519 -0.09835 0.00710 63 2PX -0.04136 0.08965 -0.08698 -0.16999 0.01771 64 2PY -0.05710 0.12029 -0.13617 -0.20872 0.02172 65 2PZ 0.00700 -0.01632 0.01800 0.03025 0.04519 66 3S 0.00554 0.00390 -0.08325 -0.15416 0.01417 67 3PX -0.01306 0.02674 -0.02113 -0.10044 0.01562 68 3PY -0.00911 0.03096 -0.07550 -0.12069 0.01006 69 3PZ 0.00284 -0.00730 0.00412 0.02029 0.00764 70 4XX -0.00124 0.00127 0.00732 -0.00366 -0.00012 71 4YY -0.00384 0.00691 -0.00747 0.00162 0.00029 72 4ZZ 0.00224 -0.00525 0.00489 0.00623 -0.00020 73 4XY -0.00605 0.01192 -0.00501 -0.01040 0.00178 74 4XZ 0.00041 -0.00080 0.00040 0.00152 0.00460 75 4YZ 0.00060 -0.00121 0.00126 0.00064 0.00387 76 6 H 1S 0.00840 -0.02030 0.01410 -0.02766 0.01217 77 2S 0.01263 -0.02540 0.00846 -0.05662 0.01212 78 7 H 1S 0.00733 -0.02046 0.01619 -0.02758 -0.01270 79 2S 0.01148 -0.02476 0.02419 -0.05055 -0.00177 80 8 H 1S 0.00048 -0.00077 0.00454 -0.00232 -0.00701 81 2S -0.00215 0.00319 0.00844 -0.00449 -0.00374 82 9 H 1S -0.00805 0.02013 -0.02234 0.02042 -0.00117 83 2S -0.00854 0.02287 -0.04390 0.02660 0.00225 84 10 H 1S -0.00805 0.02013 -0.02235 -0.02042 0.00117 85 2S -0.00854 0.02287 -0.04391 -0.02660 -0.00226 86 11 H 1S 0.00048 -0.00077 0.00454 0.00232 0.00701 87 2S -0.00215 0.00318 0.00844 0.00449 0.00374 88 12 H 1S 0.00734 -0.02046 0.01619 0.02758 0.01270 89 2S 0.01148 -0.02476 0.02418 0.05054 0.00178 90 13 H 1S 0.00840 -0.02030 0.01411 0.02766 -0.01217 91 2S 0.01262 -0.02539 0.00848 0.05662 -0.01212 92 14 O 1S 0.01253 -0.01425 -0.05121 0.00000 -0.00001 93 2S -0.02187 0.02529 0.11835 0.00000 0.00003 94 2PX 0.10432 -0.22503 -0.39516 -0.00001 -0.00016 95 2PY 0.00000 -0.00001 -0.00001 0.09153 0.02160 96 2PZ 0.00004 -0.00009 -0.00013 0.02103 0.34656 97 3S -0.01064 -0.03995 0.01882 0.00001 0.00001 98 3PX 0.05738 -0.11144 -0.20226 -0.00001 -0.00009 99 3PY 0.00000 0.00000 -0.00001 0.02939 0.01493 100 3PZ 0.00002 -0.00005 -0.00007 0.01617 0.21578 101 4XX -0.00931 0.01984 0.02340 0.00000 0.00001 102 4YY 0.00434 -0.00546 -0.00552 0.00000 0.00000 103 4ZZ 0.00412 -0.00479 -0.00420 0.00000 -0.00001 104 4XY 0.00000 0.00000 0.00000 -0.01466 -0.00057 105 4XZ 0.00000 0.00001 0.00001 -0.00076 -0.02253 106 4YZ -0.00001 0.00007 0.00008 0.00000 0.00000 6 7 8 9 10 6 3S 0.23132 7 3PX -0.05809 0.02679 8 3PY 0.00000 0.00000 0.04039 9 3PZ -0.00002 -0.00002 0.00774 0.08707 10 4XX -0.00840 -0.00172 0.00000 0.00000 0.00229 11 4YY -0.00254 0.00336 0.00000 0.00000 -0.00144 12 4ZZ -0.00960 0.00430 0.00000 0.00001 -0.00054 13 4XY 0.00000 0.00000 0.00673 0.00089 0.00000 14 4XZ 0.00000 0.00000 0.00060 0.01135 0.00000 15 4YZ -0.00102 -0.00016 0.00000 0.00000 0.00012 16 2 C 1S 0.00174 0.00116 0.00818 -0.00054 0.00001 17 2S 0.01685 -0.00968 -0.00176 -0.00030 -0.00072 18 2PX 0.08351 0.00251 0.01851 -0.00345 -0.01230 19 2PY -0.11154 0.05006 -0.02555 0.00556 0.00051 20 2PZ 0.01023 -0.01027 0.00704 0.00845 0.00052 21 3S 0.00085 -0.00004 -0.02970 -0.00083 -0.00287 22 3PX 0.01953 0.00367 0.01185 -0.00591 -0.00401 23 3PY -0.03572 0.01513 -0.00358 0.00054 0.00116 24 3PZ 0.00479 -0.00370 -0.00125 -0.00434 0.00009 25 4XX 0.00039 -0.00084 0.00192 -0.00019 0.00053 26 4YY 0.00521 -0.00172 -0.00033 -0.00056 -0.00033 27 4ZZ -0.00457 0.00268 -0.00151 0.00071 -0.00010 28 4XY -0.01161 0.00262 -0.00207 0.00049 0.00038 29 4XZ 0.00047 -0.00003 0.00057 0.00256 -0.00014 30 4YZ -0.00125 0.00065 -0.00036 -0.00285 -0.00009 31 3 C 1S 0.01446 -0.00204 -0.00154 0.00082 -0.00191 32 2S -0.03391 0.00433 0.00138 -0.00160 0.00405 33 2PX -0.06187 -0.01761 -0.00942 0.00006 0.01052 34 2PY 0.06637 -0.01157 0.00233 -0.00005 0.00077 35 2PZ 0.00860 0.01405 -0.00543 -0.00452 -0.00289 36 3S -0.04795 0.00609 0.01730 -0.00404 0.00527 37 3PX -0.03628 -0.00510 0.00235 -0.00142 0.00512 38 3PY 0.03176 -0.00804 0.00352 -0.00407 0.00150 39 3PZ 0.00609 0.00622 -0.00476 -0.00311 -0.00212 40 4XX 0.00488 -0.00212 0.00040 0.00019 -0.00003 41 4YY -0.00254 0.00037 -0.00032 0.00015 0.00009 42 4ZZ 0.00050 0.00177 -0.00022 -0.00025 -0.00029 43 4XY -0.00347 0.00121 -0.00101 -0.00013 0.00008 44 4XZ 0.00219 0.00010 0.00043 0.00038 -0.00024 45 4YZ -0.00200 0.00054 -0.00002 -0.00015 -0.00003 46 4 C 1S 0.01446 -0.00204 0.00154 -0.00082 -0.00191 47 2S -0.03391 0.00432 -0.00138 0.00160 0.00405 48 2PX -0.06187 -0.01762 0.00942 -0.00006 0.01052 49 2PY -0.06637 0.01157 0.00233 -0.00006 -0.00077 50 2PZ -0.00859 -0.01404 -0.00545 -0.00451 0.00289 51 3S -0.04795 0.00608 -0.01731 0.00405 0.00527 52 3PX -0.03629 -0.00511 -0.00235 0.00142 0.00512 53 3PY -0.03176 0.00805 0.00351 -0.00407 -0.00150 54 3PZ -0.00608 -0.00621 -0.00477 -0.00310 0.00212 55 4XX 0.00488 -0.00212 -0.00040 -0.00019 -0.00003 56 4YY -0.00254 0.00037 0.00032 -0.00015 0.00009 57 4ZZ 0.00050 0.00177 0.00023 0.00025 -0.00029 58 4XY 0.00347 -0.00121 -0.00101 -0.00013 -0.00008 59 4XZ -0.00219 -0.00009 0.00043 0.00038 0.00024 60 4YZ -0.00200 0.00054 0.00002 0.00015 -0.00003 61 5 C 1S 0.00174 0.00116 -0.00818 0.00054 0.00001 62 2S 0.01686 -0.00967 0.00176 0.00031 -0.00072 63 2PX 0.08351 0.00252 -0.01851 0.00344 -0.01230 64 2PY 0.11154 -0.05005 -0.02555 0.00555 -0.00051 65 2PZ -0.01026 0.01031 0.00707 0.00845 -0.00052 66 3S 0.00086 -0.00003 0.02969 0.00081 -0.00287 67 3PX 0.01953 0.00368 -0.01186 0.00591 -0.00401 68 3PY 0.03573 -0.01513 -0.00358 0.00052 -0.00115 69 3PZ -0.00479 0.00371 -0.00124 -0.00434 -0.00008 70 4XX 0.00039 -0.00084 -0.00192 0.00019 0.00053 71 4YY 0.00521 -0.00173 0.00033 0.00056 -0.00033 72 4ZZ -0.00457 0.00268 0.00152 -0.00071 -0.00010 73 4XY 0.01161 -0.00262 -0.00207 0.00049 -0.00038 74 4XZ -0.00048 0.00003 0.00057 0.00256 0.00014 75 4YZ -0.00126 0.00065 0.00036 0.00285 -0.00009 76 6 H 1S -0.02862 0.01634 -0.00988 -0.00034 -0.00240 77 2S -0.02908 0.01400 -0.00409 0.00031 -0.00180 78 7 H 1S -0.02233 0.01416 -0.01148 0.00374 -0.00085 79 2S -0.02289 0.01521 -0.00740 0.00672 -0.00065 80 8 H 1S -0.00084 0.01340 -0.00165 -0.00330 -0.00145 81 2S 0.00387 0.01307 -0.00194 -0.00075 -0.00201 82 9 H 1S 0.04278 -0.00245 0.00859 0.00104 -0.00216 83 2S 0.04701 -0.00616 0.00636 0.00264 -0.00271 84 10 H 1S 0.04278 -0.00244 -0.00859 -0.00104 -0.00216 85 2S 0.04702 -0.00616 -0.00637 -0.00264 -0.00271 86 11 H 1S -0.00084 0.01339 0.00166 0.00330 -0.00144 87 2S 0.00387 0.01307 0.00196 0.00074 -0.00200 88 12 H 1S -0.02233 0.01418 0.01149 -0.00374 -0.00085 89 2S -0.02289 0.01523 0.00742 -0.00671 -0.00065 90 13 H 1S -0.02863 0.01632 0.00986 0.00035 -0.00240 91 2S -0.02908 0.01399 0.00408 -0.00031 -0.00180 92 14 O 1S 0.02453 0.00155 0.00000 0.00000 -0.01378 93 2S -0.07241 -0.02305 0.00000 -0.00001 0.02513 94 2PX -0.12321 0.03209 -0.00001 -0.00006 -0.00715 95 2PY 0.00000 0.00000 0.14796 0.01218 0.00000 96 2PZ -0.00006 -0.00005 0.01148 0.21258 -0.00001 97 3S -0.12486 -0.02417 0.00000 0.00000 0.02868 98 3PX -0.06248 0.01718 -0.00001 -0.00004 -0.00337 99 3PY 0.00000 0.00000 0.09508 0.00751 0.00000 100 3PZ -0.00004 -0.00003 0.00666 0.13355 -0.00001 101 4XX 0.01340 -0.00257 0.00000 0.00001 0.00001 102 4YY -0.00133 0.00207 0.00000 0.00000 -0.00074 103 4ZZ -0.00182 0.00154 0.00000 -0.00001 -0.00041 104 4XY 0.00000 0.00000 -0.00806 -0.00064 0.00000 105 4XZ 0.00001 0.00000 -0.00085 -0.01357 0.00000 106 4YZ -0.00006 -0.00007 0.00000 0.00000 0.00003 11 12 13 14 15 11 4YY 0.00230 12 4ZZ 0.00125 0.00141 13 4XY 0.00000 0.00000 0.00495 14 4XZ 0.00000 0.00000 -0.00022 0.00205 15 4YZ 0.00001 -0.00009 0.00000 0.00000 0.00045 16 2 C 1S -0.00384 0.00091 0.00777 -0.00056 0.00049 17 2S 0.00615 -0.00231 -0.01405 0.00086 -0.00087 18 2PX 0.00858 -0.00067 -0.00966 0.00156 -0.00075 19 2PY 0.00460 0.00357 0.01771 -0.00179 0.00098 20 2PZ 0.00165 -0.00282 -0.00294 -0.00885 0.00940 21 3S 0.00910 0.00015 -0.03346 0.00292 -0.00062 22 3PX 0.00302 -0.00028 -0.00594 0.00002 -0.00015 23 3PY 0.00037 0.00000 0.01497 -0.00217 0.00062 24 3PZ 0.00088 -0.00134 -0.00417 -0.00536 0.00450 25 4XX -0.00069 -0.00026 0.00019 -0.00020 0.00019 26 4YY 0.00026 -0.00025 0.00018 -0.00028 0.00019 27 4ZZ 0.00020 0.00032 0.00032 0.00046 -0.00043 28 4XY 0.00022 0.00035 0.00035 -0.00014 0.00019 29 4XZ 0.00022 -0.00007 0.00002 0.00021 0.00015 30 4YZ 0.00027 -0.00004 -0.00001 -0.00068 0.00036 31 3 C 1S 0.00092 0.00013 0.00070 0.00028 -0.00041 32 2S -0.00222 -0.00053 -0.00196 -0.00070 0.00095 33 2PX -0.00595 -0.00203 -0.00329 -0.00252 0.00171 34 2PY -0.00107 -0.00008 0.00150 -0.00085 0.00006 35 2PZ 0.00064 0.00156 0.00100 -0.00037 -0.00101 36 3S -0.00355 -0.00065 0.00393 -0.00175 0.00159 37 3PX -0.00314 -0.00041 0.00333 -0.00235 0.00069 38 3PY -0.00196 -0.00067 0.00251 -0.00100 0.00011 39 3PZ 0.00132 0.00130 0.00003 0.00016 -0.00055 40 4XX 0.00015 -0.00017 -0.00066 -0.00006 0.00009 41 4YY 0.00001 -0.00004 0.00050 -0.00001 0.00008 42 4ZZ 0.00001 0.00018 0.00009 0.00014 -0.00024 43 4XY 0.00009 0.00003 0.00004 -0.00017 0.00003 44 4XZ 0.00016 -0.00001 0.00003 -0.00015 0.00016 45 4YZ 0.00002 0.00001 -0.00009 -0.00009 0.00008 46 4 C 1S 0.00092 0.00013 -0.00070 -0.00028 -0.00041 47 2S -0.00222 -0.00053 0.00196 0.00070 0.00095 48 2PX -0.00595 -0.00203 0.00329 0.00252 0.00171 49 2PY 0.00107 0.00008 0.00150 -0.00085 -0.00006 50 2PZ -0.00064 -0.00156 0.00100 -0.00037 0.00101 51 3S -0.00355 -0.00065 -0.00394 0.00175 0.00159 52 3PX -0.00314 -0.00041 -0.00333 0.00235 0.00069 53 3PY 0.00196 0.00067 0.00251 -0.00100 -0.00011 54 3PZ -0.00132 -0.00130 0.00003 0.00016 0.00054 55 4XX 0.00015 -0.00017 0.00066 0.00006 0.00009 56 4YY 0.00001 -0.00004 -0.00050 0.00001 0.00008 57 4ZZ 0.00001 0.00018 -0.00009 -0.00014 -0.00024 58 4XY -0.00009 -0.00003 0.00004 -0.00017 -0.00003 59 4XZ -0.00016 0.00001 0.00003 -0.00015 -0.00016 60 4YZ 0.00002 0.00001 0.00009 0.00009 0.00008 61 5 C 1S -0.00384 0.00091 -0.00777 0.00056 0.00049 62 2S 0.00615 -0.00231 0.01405 -0.00086 -0.00087 63 2PX 0.00858 -0.00067 0.00966 -0.00157 -0.00075 64 2PY -0.00460 -0.00357 0.01771 -0.00179 -0.00099 65 2PZ -0.00165 0.00283 -0.00294 -0.00885 -0.00940 66 3S 0.00910 0.00015 0.03346 -0.00293 -0.00062 67 3PX 0.00302 -0.00028 0.00594 -0.00002 -0.00015 68 3PY -0.00037 0.00000 0.01497 -0.00217 -0.00062 69 3PZ -0.00088 0.00134 -0.00418 -0.00536 -0.00450 70 4XX -0.00069 -0.00026 -0.00019 0.00020 0.00019 71 4YY 0.00026 -0.00025 -0.00018 0.00028 0.00019 72 4ZZ 0.00020 0.00032 -0.00032 -0.00046 -0.00043 73 4XY -0.00022 -0.00035 0.00035 -0.00014 -0.00019 74 4XZ -0.00022 0.00007 0.00002 0.00021 -0.00015 75 4YZ 0.00027 -0.00004 0.00001 0.00068 0.00036 76 6 H 1S 0.00708 -0.00032 0.00017 -0.00418 0.00366 77 2S 0.00497 0.00034 0.00638 -0.00348 0.00323 78 7 H 1S 0.00227 0.00183 0.00011 0.00654 -0.00613 79 2S 0.00058 0.00215 0.00461 0.00536 -0.00515 80 8 H 1S -0.00002 0.00127 0.00046 0.00028 -0.00112 81 2S -0.00003 0.00135 0.00088 0.00089 -0.00213 82 9 H 1S 0.00131 -0.00003 0.00011 0.00066 0.00016 83 2S 0.00194 0.00017 -0.00083 0.00063 0.00014 84 10 H 1S 0.00131 -0.00003 -0.00011 -0.00066 0.00016 85 2S 0.00194 0.00017 0.00083 -0.00063 0.00014 86 11 H 1S -0.00002 0.00127 -0.00046 -0.00028 -0.00112 87 2S -0.00003 0.00135 -0.00088 -0.00088 -0.00213 88 12 H 1S 0.00227 0.00183 -0.00011 -0.00654 -0.00612 89 2S 0.00058 0.00215 -0.00461 -0.00536 -0.00515 90 13 H 1S 0.00708 -0.00032 -0.00017 0.00418 0.00366 91 2S 0.00497 0.00034 -0.00638 0.00348 0.00323 92 14 O 1S 0.00654 0.00448 0.00000 -0.00001 -0.00025 93 2S -0.01463 -0.00993 0.00000 0.00001 0.00037 94 2PX 0.02357 0.01733 0.00000 -0.00002 -0.00027 95 2PY 0.00000 0.00000 0.05449 -0.00201 0.00001 96 2PZ 0.00001 0.00002 -0.00178 0.03205 0.00000 97 3S -0.01127 -0.00664 0.00000 0.00001 0.00095 98 3PX 0.01211 0.00855 0.00000 -0.00001 -0.00031 99 3PY 0.00000 0.00000 0.03877 -0.00163 0.00001 100 3PZ 0.00000 0.00001 -0.00163 0.02073 0.00000 101 4XX -0.00139 -0.00122 0.00000 0.00000 -0.00004 102 4YY 0.00072 0.00054 0.00000 0.00000 -0.00004 103 4ZZ 0.00047 0.00041 0.00000 0.00000 -0.00005 104 4XY 0.00000 0.00000 -0.00173 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00001 -0.00192 0.00000 106 4YZ -0.00001 -0.00002 0.00000 0.00000 0.00004 16 17 18 19 20 16 2 C 1S 2.05201 17 2S -0.05369 0.30421 18 2PX -0.00262 -0.00217 0.39330 19 2PY -0.00052 0.00176 0.00408 0.40184 20 2PZ -0.00050 0.00404 0.00581 0.00184 0.40112 21 3S -0.20425 0.30987 0.06986 -0.06966 0.00575 22 3PX -0.00130 -0.00117 0.17676 -0.00990 0.01134 23 3PY 0.00929 -0.00667 -0.03067 0.20184 0.01022 24 3PZ -0.00197 0.00576 0.00984 -0.00628 0.19678 25 4XX -0.01504 -0.00655 -0.00908 -0.00787 0.00690 26 4YY -0.01732 -0.00224 0.00941 0.00078 0.00874 27 4ZZ -0.01853 0.00087 0.00202 0.01257 -0.01774 28 4XY -0.00133 0.00303 -0.01018 0.01367 0.00446 29 4XZ -0.00055 0.00125 0.00589 0.00433 0.00576 30 4YZ -0.00044 0.00122 0.00472 0.00772 0.01321 31 3 C 1S 0.01069 -0.01999 0.05760 0.02065 -0.01499 32 2S -0.02032 0.03348 -0.11427 -0.04181 0.02963 33 2PX -0.05854 0.12076 -0.26931 -0.08179 0.06674 34 2PY -0.01951 0.04282 -0.11797 -0.01347 0.02825 35 2PZ 0.01615 -0.03383 0.06862 0.02223 -0.01335 36 3S 0.00795 0.00183 -0.13986 -0.03978 0.04290 37 3PX -0.01052 0.03322 -0.14015 -0.01745 0.03621 38 3PY -0.00208 0.00869 -0.05993 -0.00335 0.01229 39 3PZ 0.00417 -0.01185 0.03782 0.00651 -0.01443 40 4XX -0.00545 0.00938 -0.00352 -0.00730 0.00572 41 4YY 0.00112 -0.00308 0.00437 0.00842 -0.00001 42 4ZZ 0.00180 -0.00422 0.00570 0.00223 -0.00739 43 4XY -0.00332 0.00648 -0.00806 0.00535 0.00168 44 4XZ 0.00201 -0.00364 0.00556 0.00188 0.00779 45 4YZ 0.00068 -0.00134 0.00274 -0.00023 0.00325 46 4 C 1S -0.00317 0.00638 -0.00572 -0.01171 -0.00141 47 2S 0.00657 -0.01654 0.01444 0.02864 0.00373 48 2PX 0.00779 -0.01782 0.00929 0.02182 -0.00524 49 2PY 0.00865 -0.02247 0.03493 0.02189 -0.00054 50 2PZ -0.00059 0.00031 -0.00067 0.01035 -0.00930 51 3S 0.00560 -0.00979 0.02836 0.04716 0.00757 52 3PX 0.00178 -0.00233 0.01119 -0.00441 -0.01564 53 3PY 0.00714 -0.01518 0.03276 0.02569 -0.00290 54 3PZ -0.00119 0.00038 0.00016 0.01560 -0.01287 55 4XX 0.00020 -0.00034 -0.00131 0.00108 -0.00052 56 4YY -0.00127 0.00223 -0.00319 -0.00403 0.00100 57 4ZZ 0.00024 -0.00077 0.00194 0.00134 -0.00055 58 4XY -0.00137 0.00310 -0.00902 -0.00428 0.00093 59 4XZ 0.00016 -0.00036 -0.00012 0.00020 0.00108 60 4YZ 0.00049 -0.00126 0.00184 0.00095 0.00033 61 5 C 1S -0.00627 0.01180 0.00462 -0.02180 0.00250 62 2S 0.01180 -0.02316 -0.00852 0.04676 -0.00801 63 2PX 0.00462 -0.00852 -0.04728 0.02995 -0.00052 64 2PY 0.02180 -0.04675 -0.02995 0.07791 -0.00971 65 2PZ -0.00250 0.00801 0.00053 -0.00972 -0.00724 66 3S 0.03403 -0.06500 -0.04177 0.13920 -0.00306 67 3PX 0.00576 -0.00728 -0.04129 0.03765 -0.00705 68 3PY 0.01857 -0.03871 -0.02703 0.07377 -0.00254 69 3PZ -0.00382 0.00918 0.00132 -0.02116 0.00159 70 4XX 0.00055 -0.00105 -0.00154 0.00471 -0.00041 71 4YY -0.00130 0.00223 0.00228 -0.00769 0.00162 72 4ZZ -0.00044 0.00090 0.00111 -0.00033 -0.00134 73 4XY 0.00035 -0.00059 -0.00139 0.00089 -0.00062 74 4XZ 0.00018 -0.00047 0.00039 0.00044 -0.00002 75 4YZ -0.00019 0.00040 -0.00072 0.00022 0.00186 76 6 H 1S -0.05475 0.10637 0.08788 0.19657 0.15400 77 2S -0.00679 0.02303 0.06390 0.17033 0.11851 78 7 H 1S -0.05248 0.10008 0.00599 0.08187 -0.24999 79 2S -0.00447 0.01869 -0.00003 0.07446 -0.20850 80 8 H 1S 0.00799 -0.02041 0.02345 0.00427 -0.02672 81 2S 0.01041 -0.02242 0.04009 0.01596 -0.05422 82 9 H 1S 0.00822 -0.01951 0.03516 -0.00219 0.00647 83 2S 0.00903 -0.01965 0.06382 -0.00451 0.01331 84 10 H 1S -0.00656 0.01471 -0.03197 -0.01014 0.00242 85 2S -0.00722 0.01834 -0.04927 -0.02473 -0.00243 86 11 H 1S 0.00240 -0.00494 0.00762 0.00301 0.00495 87 2S 0.00112 -0.00281 0.00867 -0.00038 -0.01112 88 12 H 1S -0.00141 0.00559 0.00532 -0.00727 -0.00754 89 2S -0.00457 0.01035 0.01658 -0.02248 -0.01104 90 13 H 1S -0.00529 0.01100 0.00464 -0.01872 0.00845 91 2S -0.01004 0.01907 0.01842 -0.04703 0.01786 92 14 O 1S -0.00208 0.00437 0.00985 -0.00271 0.00031 93 2S 0.00504 -0.01053 -0.02343 0.01199 -0.00324 94 2PX -0.01243 0.02424 0.04372 -0.03905 0.00501 95 2PY 0.03039 -0.05290 -0.09130 0.07717 -0.01635 96 2PZ -0.00216 0.00225 0.00936 -0.01022 -0.05315 97 3S 0.00138 -0.00226 -0.04405 -0.01738 0.00780 98 3PX -0.00625 0.01222 0.03291 -0.01493 -0.00024 99 3PY 0.02321 -0.04309 -0.07874 0.06944 -0.01474 100 3PZ -0.00190 0.00240 0.00867 -0.00998 -0.04352 101 4XX 0.00059 -0.00124 0.00075 0.00138 -0.00077 102 4YY -0.00015 0.00039 0.00167 0.00189 -0.00057 103 4ZZ -0.00037 0.00022 0.00043 0.00113 -0.00101 104 4XY 0.00018 -0.00018 -0.00120 0.00267 -0.00013 105 4XZ 0.00004 -0.00002 0.00013 0.00002 0.00125 106 4YZ -0.00005 0.00002 -0.00007 0.00005 0.00083 21 22 23 24 25 21 3S 0.42386 22 3PX 0.03531 0.08540 23 3PY -0.07489 -0.02129 0.11589 24 3PZ 0.01841 0.00961 -0.00225 0.09931 25 4XX -0.00712 -0.00300 -0.00254 0.00332 0.00121 26 4YY -0.00121 0.00390 0.00076 0.00414 -0.00007 27 4ZZ 0.00138 0.00013 0.00504 -0.00880 -0.00057 28 4XY 0.00058 -0.00400 0.00699 0.00183 -0.00013 29 4XZ 0.00171 0.00242 0.00196 0.00270 -0.00010 30 4YZ 0.00117 0.00236 0.00374 0.00683 0.00000 31 3 C 1S 0.00776 0.01055 0.00417 -0.00368 -0.00551 32 2S 0.00625 -0.02930 -0.01332 0.01067 0.00939 33 2PX 0.09621 -0.11678 -0.01883 0.03107 0.00168 34 2PY 0.02113 -0.06881 -0.00139 0.01461 0.00632 35 2PZ -0.03604 0.03037 0.00132 -0.00954 -0.00516 36 3S -0.04826 -0.03887 -0.00292 0.01454 0.01109 37 3PX 0.00243 -0.06159 0.00733 0.01482 0.00145 38 3PY -0.01031 -0.03384 0.00446 0.00569 0.00337 39 3PZ -0.00920 0.01558 -0.00318 -0.00849 -0.00309 40 4XX 0.01086 -0.00207 -0.00341 0.00311 0.00023 41 4YY -0.00376 0.00177 0.00466 -0.00017 -0.00026 42 4ZZ -0.00441 0.00258 -0.00013 -0.00364 -0.00028 43 4XY 0.00554 -0.00420 0.00309 0.00096 -0.00029 44 4XZ -0.00296 0.00250 0.00072 0.00395 0.00028 45 4YZ -0.00092 0.00172 -0.00047 0.00169 -0.00016 46 4 C 1S 0.00916 -0.00541 -0.00751 -0.00151 0.00014 47 2S -0.01905 0.01074 0.01602 0.00060 -0.00060 48 2PX -0.04595 0.02089 0.01485 -0.01033 -0.00025 49 2PY -0.04032 0.03745 0.01298 -0.00318 -0.00039 50 2PZ 0.00960 0.00160 0.02015 -0.00942 -0.00008 51 3S 0.01101 0.01757 0.01640 0.00557 -0.00204 52 3PX 0.00533 0.01431 -0.00813 -0.00875 -0.00035 53 3PY -0.02585 0.02285 0.01350 -0.00279 -0.00117 54 3PZ 0.00522 0.00115 0.01423 -0.00804 -0.00014 55 4XX -0.00201 -0.00187 0.00179 -0.00072 -0.00011 56 4YY 0.00354 -0.00017 -0.00196 0.00065 0.00044 57 4ZZ -0.00112 0.00064 -0.00043 0.00016 -0.00013 58 4XY 0.00230 -0.00516 -0.00088 0.00038 0.00000 59 4XZ -0.00161 0.00068 0.00013 0.00047 0.00002 60 4YZ -0.00222 0.00158 0.00027 -0.00011 -0.00007 61 5 C 1S 0.03403 0.00576 -0.01857 0.00381 0.00055 62 2S -0.06500 -0.00728 0.03871 -0.00917 -0.00105 63 2PX -0.04176 -0.04130 0.02703 -0.00130 -0.00154 64 2PY -0.13921 -0.03765 0.07377 -0.02112 -0.00471 65 2PZ 0.00308 0.00704 -0.00256 0.00158 0.00041 66 3S -0.18115 -0.03015 0.10525 -0.01734 -0.00086 67 3PX -0.03014 -0.02745 0.02580 -0.00538 -0.00114 68 3PY -0.10525 -0.02580 0.05804 -0.01192 -0.00253 69 3PZ 0.01737 0.00538 -0.01195 0.00550 0.00029 70 4XX -0.00086 -0.00114 0.00253 -0.00029 -0.00002 71 4YY 0.00316 0.00079 -0.00365 0.00067 -0.00001 72 4ZZ 0.00215 0.00143 -0.00118 0.00008 0.00011 73 4XY -0.00312 -0.00262 0.00168 -0.00046 -0.00011 74 4XZ -0.00129 0.00018 -0.00001 -0.00023 -0.00002 75 4YZ 0.00165 -0.00047 -0.00030 0.00063 0.00006 76 6 H 1S 0.09381 0.03759 0.09260 0.07537 -0.00537 77 2S -0.00404 0.02608 0.08614 0.05492 -0.00353 78 7 H 1S 0.09177 -0.00565 0.03075 -0.12344 -0.00856 79 2S 0.00060 -0.00743 0.03163 -0.10504 -0.00625 80 8 H 1S -0.03113 0.01705 -0.00459 -0.01608 -0.00039 81 2S -0.02850 0.01885 -0.00062 -0.02799 -0.00274 82 9 H 1S -0.02045 0.01733 -0.00399 0.00360 0.00641 83 2S -0.00871 0.02584 -0.00738 0.00768 0.00342 84 10 H 1S 0.03018 -0.02935 0.00057 0.00312 0.00021 85 2S 0.02674 -0.03736 -0.00498 -0.00029 0.00053 86 11 H 1S -0.00953 0.00220 -0.00855 0.00606 -0.00056 87 2S -0.00775 0.00312 -0.00998 -0.00174 -0.00076 88 12 H 1S 0.00376 0.01074 -0.00405 0.00175 0.00083 89 2S 0.02361 0.01614 -0.01863 0.00158 0.00055 90 13 H 1S 0.03517 0.00678 -0.01797 0.00690 0.00143 91 2S 0.06281 0.01512 -0.03760 0.01355 0.00115 92 14 O 1S 0.00292 0.00079 0.00188 0.00051 -0.00090 93 2S -0.01230 -0.00012 0.00056 -0.00121 0.00214 94 2PX 0.08013 0.01372 -0.05342 -0.00095 -0.00829 95 2PY -0.28267 -0.04847 0.11405 -0.04028 0.00571 96 2PZ 0.02414 -0.00686 -0.01977 -0.04544 -0.00191 97 3S 0.00676 -0.00720 -0.01965 0.00175 0.00080 98 3PX 0.04280 0.01117 -0.02674 -0.00142 -0.00451 99 3PY -0.20632 -0.04257 0.08830 -0.02991 0.00364 100 3PZ 0.01913 -0.00308 -0.01541 -0.03335 -0.00138 101 4XX -0.00496 0.00021 0.00307 -0.00010 0.00047 102 4YY 0.00141 0.00045 0.00026 -0.00023 -0.00018 103 4ZZ 0.00103 0.00001 -0.00003 -0.00047 -0.00013 104 4XY 0.00715 -0.00091 -0.00113 0.00105 -0.00032 105 4XZ -0.00081 0.00076 0.00068 0.00188 0.00008 106 4YZ 0.00004 -0.00001 0.00005 0.00040 0.00002 26 27 28 29 30 26 4YY 0.00090 27 4ZZ -0.00026 0.00151 28 4XY -0.00008 0.00018 0.00126 29 4XZ 0.00032 -0.00021 0.00010 0.00053 30 4YZ 0.00043 -0.00041 0.00031 0.00036 0.00081 31 3 C 1S 0.00120 0.00175 -0.00309 0.00196 0.00079 32 2S -0.00318 -0.00403 0.00573 -0.00349 -0.00146 33 2PX -0.00455 -0.00443 0.00851 -0.00443 -0.00269 34 2PY -0.00600 -0.00168 -0.00674 -0.00220 -0.00007 35 2PZ -0.00063 0.00767 -0.00301 -0.00868 -0.00345 36 3S -0.00373 -0.00503 0.00610 -0.00377 -0.00139 37 3PX -0.00223 -0.00197 0.00455 -0.00222 -0.00100 38 3PY -0.00260 -0.00104 -0.00311 -0.00106 0.00012 39 3PZ -0.00003 0.00381 -0.00160 -0.00409 -0.00179 40 4XX -0.00001 -0.00056 -0.00029 0.00021 0.00014 41 4YY 0.00034 0.00008 0.00037 0.00044 0.00029 42 4ZZ -0.00022 0.00078 -0.00034 -0.00057 -0.00036 43 4XY -0.00020 0.00027 0.00052 -0.00012 0.00002 44 4XZ 0.00029 -0.00043 -0.00013 0.00038 0.00042 45 4YZ 0.00022 -0.00007 0.00020 0.00002 0.00012 46 4 C 1S -0.00086 -0.00001 -0.00171 -0.00062 -0.00048 47 2S 0.00186 -0.00029 0.00360 0.00140 0.00122 48 2PX 0.00134 -0.00044 0.00239 0.00044 0.00104 49 2PY 0.00460 -0.00142 0.00940 0.00294 0.00137 50 2PZ 0.00110 -0.00096 0.00228 0.00058 -0.00105 51 3S 0.00198 0.00036 0.00465 0.00239 0.00217 52 3PX -0.00028 0.00033 0.00071 -0.00011 -0.00010 53 3PY 0.00271 -0.00013 0.00418 0.00188 0.00127 54 3PZ 0.00021 0.00023 0.00126 0.00037 -0.00041 55 4XX 0.00012 -0.00002 -0.00026 0.00000 -0.00003 56 4YY -0.00014 -0.00030 0.00027 0.00005 -0.00003 57 4ZZ -0.00014 0.00033 -0.00020 -0.00018 -0.00002 58 4XY -0.00006 -0.00017 0.00007 -0.00018 -0.00020 59 4XZ 0.00004 -0.00003 0.00010 0.00003 0.00004 60 4YZ 0.00012 0.00009 0.00024 -0.00013 -0.00002 61 5 C 1S -0.00130 -0.00044 -0.00035 -0.00018 -0.00019 62 2S 0.00223 0.00090 0.00059 0.00047 0.00040 63 2PX 0.00228 0.00111 0.00139 -0.00039 -0.00072 64 2PY 0.00768 0.00033 0.00089 0.00044 -0.00022 65 2PZ -0.00162 0.00134 -0.00062 -0.00002 -0.00186 66 3S 0.00316 0.00215 0.00312 0.00129 0.00165 67 3PX 0.00078 0.00143 0.00262 -0.00018 -0.00047 68 3PY 0.00365 0.00118 0.00168 -0.00001 0.00030 69 3PZ -0.00067 -0.00008 -0.00046 -0.00023 -0.00063 70 4XX -0.00001 0.00011 0.00011 0.00002 0.00006 71 4YY 0.00027 -0.00034 -0.00019 0.00003 -0.00008 72 4ZZ -0.00034 0.00021 -0.00006 -0.00007 -0.00003 73 4XY 0.00019 0.00006 -0.00042 -0.00006 -0.00010 74 4XZ -0.00003 0.00007 -0.00006 0.00006 -0.00007 75 4YZ -0.00008 -0.00003 0.00010 0.00007 -0.00003 76 6 H 1S 0.00580 0.00008 0.00779 0.00627 0.01051 77 2S 0.00546 -0.00025 0.00652 0.00514 0.00831 78 7 H 1S -0.00565 0.01489 0.00089 -0.00254 -0.00676 79 2S -0.00463 0.01264 0.00030 -0.00304 -0.00629 80 8 H 1S -0.00189 0.00500 -0.00119 -0.00696 -0.00332 81 2S -0.00180 0.00662 -0.00233 -0.00572 -0.00342 82 9 H 1S -0.00024 -0.00326 -0.00399 0.00283 0.00198 83 2S 0.00114 -0.00293 -0.00493 0.00346 0.00230 84 10 H 1S -0.00117 -0.00025 -0.00211 -0.00062 -0.00100 85 2S -0.00144 -0.00068 -0.00246 -0.00104 -0.00148 86 11 H 1S -0.00042 0.00127 -0.00074 -0.00055 0.00065 87 2S -0.00126 0.00244 -0.00164 -0.00164 -0.00038 88 12 H 1S -0.00170 0.00111 -0.00054 -0.00022 -0.00072 89 2S -0.00201 0.00119 -0.00111 -0.00073 -0.00079 90 13 H 1S -0.00145 -0.00060 0.00060 0.00017 0.00057 91 2S -0.00111 -0.00155 0.00022 0.00006 0.00038 92 14 O 1S -0.00018 -0.00009 0.00006 0.00005 0.00013 93 2S 0.00001 0.00062 -0.00007 -0.00020 -0.00023 94 2PX 0.00340 -0.00044 0.00268 0.00023 -0.00008 95 2PY -0.00091 -0.00018 -0.00033 -0.00001 -0.00158 96 2PZ -0.00294 0.00451 -0.00044 0.00500 -0.00951 97 3S 0.00114 -0.00108 0.00183 -0.00027 -0.00052 98 3PX 0.00185 0.00024 0.00092 0.00019 0.00004 99 3PY -0.00056 0.00042 0.00064 -0.00020 -0.00110 100 3PZ -0.00207 0.00320 -0.00053 0.00299 -0.00631 101 4XX -0.00011 0.00004 -0.00043 0.00000 -0.00001 102 4YY -0.00005 0.00013 0.00009 0.00001 0.00004 103 4ZZ -0.00007 0.00013 0.00006 -0.00003 -0.00001 104 4XY 0.00007 0.00017 0.00030 -0.00004 0.00008 105 4XZ 0.00015 -0.00021 -0.00002 -0.00035 0.00054 106 4YZ 0.00002 -0.00004 0.00002 0.00002 0.00003 31 32 33 34 35 31 3 C 1S 2.05116 32 2S -0.05362 0.30404 33 2PX 0.00255 -0.00365 0.39110 34 2PY -0.00096 -0.00048 -0.01270 0.38457 35 2PZ -0.00122 -0.00173 0.00460 -0.00380 0.40368 36 3S -0.18644 0.28505 0.02004 -0.00824 0.00039 37 3PX -0.00285 -0.00161 0.17915 -0.00126 0.00736 38 3PY 0.00262 -0.00185 -0.00435 0.17434 -0.00701 39 3PZ 0.00051 -0.00219 -0.00391 -0.00047 0.18706 40 4XX -0.01671 -0.00291 0.00500 0.01242 -0.01081 41 4YY -0.01531 -0.00578 -0.00368 -0.01128 -0.00985 42 4ZZ -0.01794 -0.00020 -0.00562 0.00187 0.02340 43 4XY 0.00208 -0.00433 0.01465 -0.00375 0.00367 44 4XZ -0.00040 0.00114 -0.01017 0.00340 -0.00706 45 4YZ 0.00051 -0.00132 0.00332 -0.00957 0.00301 46 4 C 1S 0.00983 -0.01769 0.00073 0.05999 0.01900 47 2S -0.01769 0.02838 -0.00264 -0.12138 -0.03850 48 2PX 0.00073 -0.00264 0.01037 0.01074 0.00563 49 2PY -0.05999 0.12138 -0.01075 -0.28899 -0.09323 50 2PZ -0.01900 0.03850 -0.00564 -0.09323 -0.02371 51 3S 0.00631 0.00269 0.00155 -0.13289 -0.05148 52 3PX -0.00049 0.00038 0.00264 0.00477 0.00581 53 3PY -0.01270 0.03495 -0.01871 -0.13605 -0.04715 54 3PZ -0.00523 0.01372 -0.00402 -0.04600 -0.01472 55 4XX 0.00214 -0.00499 -0.00084 0.00844 0.00057 56 4YY -0.00619 0.01099 0.00022 -0.00533 -0.00748 57 4ZZ 0.00151 -0.00353 -0.00008 0.00410 0.00899 58 4XY 0.00014 -0.00036 0.01057 -0.00038 -0.00061 59 4XZ -0.00002 -0.00010 0.00142 0.00024 -0.00027 60 4YZ -0.00280 0.00514 -0.00009 -0.00733 0.00702 61 5 C 1S -0.00317 0.00657 0.00779 -0.00865 0.00059 62 2S 0.00638 -0.01654 -0.01782 0.02247 -0.00031 63 2PX -0.00572 0.01444 0.00929 -0.03493 0.00067 64 2PY 0.01171 -0.02864 -0.02182 0.02189 0.01036 65 2PZ 0.00141 -0.00373 0.00524 -0.00054 -0.00930 66 3S 0.00916 -0.01904 -0.04594 0.04032 -0.00958 67 3PX -0.00541 0.01074 0.02089 -0.03745 -0.00159 68 3PY 0.00751 -0.01601 -0.01484 0.01298 0.02016 69 3PZ 0.00151 -0.00060 0.01033 -0.00318 -0.00943 70 4XX 0.00014 -0.00060 -0.00025 0.00039 0.00008 71 4YY -0.00086 0.00186 0.00134 -0.00460 -0.00110 72 4ZZ -0.00001 -0.00030 -0.00044 0.00142 0.00096 73 4XY 0.00171 -0.00360 -0.00239 0.00940 0.00228 74 4XZ 0.00062 -0.00140 -0.00044 0.00294 0.00058 75 4YZ -0.00048 0.00122 0.00104 -0.00137 0.00105 76 6 H 1S 0.00846 -0.01950 -0.02923 -0.02245 -0.00943 77 2S 0.00896 -0.01958 -0.04808 -0.03672 -0.01480 78 7 H 1S 0.00762 -0.01815 -0.01687 -0.01301 0.02753 79 2S 0.00922 -0.01925 -0.03181 -0.01802 0.06031 80 8 H 1S -0.05291 0.10064 -0.03359 0.00956 0.26418 81 2S -0.00663 0.02210 -0.02638 0.00903 0.23348 82 9 H 1S -0.05443 0.10611 -0.19123 0.14081 -0.12142 83 2S -0.00979 0.02855 -0.16524 0.12290 -0.10486 84 10 H 1S 0.00817 -0.01898 0.01363 0.03124 -0.00405 85 2S 0.00915 -0.01967 0.02551 0.05880 -0.00776 86 11 H 1S 0.00774 -0.01905 0.00470 0.02108 0.02806 87 2S 0.00955 -0.02038 0.00345 0.03920 0.06236 88 12 H 1S 0.00103 -0.00272 0.00033 0.00461 -0.00595 89 2S -0.00007 -0.00141 0.00033 0.00139 0.00989 90 13 H 1S -0.00823 0.01865 0.00810 -0.02941 -0.00556 91 2S -0.00919 0.02271 0.01452 -0.04708 -0.00212 92 14 O 1S 0.00106 -0.00221 -0.00610 -0.00003 0.00156 93 2S -0.00271 0.00539 0.01213 0.00280 -0.00088 94 2PX 0.00743 -0.02083 -0.03217 0.00198 0.00733 95 2PY -0.00449 0.00150 0.02959 0.02021 -0.00250 96 2PZ 0.00276 -0.00539 -0.01899 -0.01017 0.00367 97 3S -0.00345 0.00867 0.04379 -0.00902 -0.01841 98 3PX 0.00496 -0.01402 -0.02926 0.00493 0.00925 99 3PY -0.00298 0.00129 0.02509 0.01522 -0.00084 100 3PZ 0.00179 -0.00381 -0.01450 -0.00770 0.00368 101 4XX -0.00008 0.00026 -0.00096 0.00074 0.00089 102 4YY 0.00009 -0.00062 -0.00210 0.00045 0.00110 103 4ZZ -0.00004 -0.00040 -0.00113 0.00117 0.00113 104 4XY 0.00010 0.00003 -0.00015 -0.00024 0.00019 105 4XZ -0.00012 0.00027 0.00045 0.00040 0.00007 106 4YZ -0.00005 0.00009 0.00018 0.00001 -0.00022 36 37 38 39 40 36 3S 0.29707 37 3PX 0.01689 0.08873 38 3PY -0.00451 0.00220 0.08266 39 3PZ -0.00524 -0.00062 -0.00291 0.08868 40 4XX -0.00244 0.00142 0.00527 -0.00486 0.00125 41 4YY -0.00460 -0.00136 -0.00435 -0.00459 -0.00009 42 4ZZ 0.00069 -0.00218 0.00053 0.01093 -0.00063 43 4XY -0.00318 0.00700 -0.00211 0.00127 -0.00004 44 4XZ 0.00074 -0.00448 0.00157 -0.00334 0.00021 45 4YZ -0.00122 0.00156 -0.00409 0.00138 -0.00037 46 4 C 1S 0.00631 -0.00049 0.01270 0.00523 0.00214 47 2S 0.00269 0.00038 -0.03495 -0.01373 -0.00499 48 2PX 0.00156 0.00264 0.01869 0.00402 -0.00084 49 2PY 0.13289 -0.00478 -0.13605 -0.04601 -0.00844 50 2PZ 0.05148 -0.00581 -0.04715 -0.01472 -0.00057 51 3S -0.02960 -0.00348 -0.04127 -0.01971 -0.00481 52 3PX -0.00348 -0.00439 0.00703 0.00409 -0.00031 53 3PY 0.04127 -0.00703 -0.06367 -0.02248 -0.00407 54 3PZ 0.01971 -0.00409 -0.02248 -0.00923 -0.00056 55 4XX -0.00481 -0.00031 0.00407 0.00056 0.00035 56 4YY 0.01178 -0.00045 -0.00326 -0.00388 0.00009 57 4ZZ -0.00440 0.00056 0.00204 0.00417 -0.00023 58 4XY -0.00060 0.00509 -0.00014 -0.00013 0.00020 59 4XZ -0.00010 0.00095 0.00046 -0.00027 -0.00002 60 4YZ 0.00548 -0.00002 -0.00354 0.00327 -0.00049 61 5 C 1S 0.00560 0.00178 -0.00714 0.00119 0.00020 62 2S -0.00979 -0.00233 0.01518 -0.00039 -0.00034 63 2PX 0.02835 0.01118 -0.03276 -0.00016 -0.00131 64 2PY -0.04717 0.00441 0.02569 0.01559 -0.00108 65 2PZ -0.00758 0.01563 -0.00290 -0.01286 0.00052 66 3S 0.01100 0.00533 0.02585 -0.00523 -0.00201 67 3PX 0.01755 0.01431 -0.02285 -0.00115 -0.00187 68 3PY -0.01641 0.00814 0.01350 0.01422 -0.00179 69 3PZ -0.00558 0.00874 -0.00279 -0.00803 0.00072 70 4XX -0.00204 -0.00035 0.00117 0.00014 -0.00011 71 4YY 0.00199 -0.00028 -0.00271 -0.00021 0.00012 72 4ZZ 0.00036 0.00033 0.00013 -0.00023 -0.00002 73 4XY -0.00465 -0.00071 0.00418 0.00126 0.00026 74 4XZ -0.00239 0.00011 0.00188 0.00037 0.00000 75 4YZ 0.00217 -0.00010 -0.00127 0.00041 -0.00003 76 6 H 1S -0.03147 -0.01378 -0.01381 -0.00597 0.00113 77 2S -0.02054 -0.01538 -0.01631 -0.00801 -0.00128 78 7 H 1S -0.03841 -0.01542 -0.00977 0.01864 -0.00262 79 2S -0.02794 -0.01404 -0.00919 0.03179 -0.00507 80 8 H 1S 0.09466 -0.01179 0.00047 0.12303 -0.00825 81 2S 0.01742 -0.00864 0.00163 0.10902 -0.00733 82 9 H 1S 0.08673 -0.08874 0.06441 -0.05319 0.00495 83 2S 0.01113 -0.07821 0.05649 -0.04479 0.00530 84 10 H 1S -0.02956 0.00698 0.01567 -0.00051 0.00215 85 2S -0.02218 0.01242 0.02411 -0.00220 0.00358 86 11 H 1S -0.03751 0.00603 0.01841 0.01638 -0.00182 87 2S -0.03094 0.00565 0.02107 0.03018 -0.00173 88 12 H 1S 0.00123 0.00829 -0.00050 -0.01003 0.00026 89 2S -0.00279 0.00437 -0.00232 -0.00064 -0.00008 90 13 H 1S 0.03600 -0.00498 -0.02242 -0.00492 -0.00028 91 2S 0.03218 -0.00500 -0.03134 -0.00225 -0.00004 92 14 O 1S -0.00395 -0.00322 -0.00112 0.00126 0.00014 93 2S 0.00988 0.00592 0.00541 -0.00448 -0.00061 94 2PX -0.04169 -0.01618 -0.01548 0.02717 0.00285 95 2PY 0.08807 0.06751 0.02670 -0.00994 -0.00280 96 2PZ -0.01800 -0.02108 -0.01611 0.00261 -0.00050 97 3S 0.01036 0.01962 -0.00175 -0.00635 0.00073 98 3PX -0.02569 -0.01420 -0.00694 0.01658 0.00135 99 3PY 0.06061 0.04990 0.01918 -0.00620 -0.00234 100 3PZ -0.01256 -0.01561 -0.01089 0.00274 -0.00041 101 4XX 0.00122 -0.00049 0.00127 -0.00107 -0.00015 102 4YY -0.00091 -0.00087 -0.00022 0.00081 -0.00003 103 4ZZ -0.00067 -0.00040 0.00025 0.00079 -0.00001 104 4XY -0.00353 -0.00177 -0.00071 0.00051 -0.00002 105 4XZ 0.00088 0.00075 0.00088 0.00007 0.00001 106 4YZ 0.00014 0.00006 0.00001 -0.00011 0.00002 41 42 43 44 45 41 4YY 0.00124 42 4ZZ -0.00057 0.00187 43 4XY 0.00004 0.00001 0.00119 44 4XZ 0.00020 -0.00037 -0.00047 0.00063 45 4YZ 0.00015 0.00019 0.00025 -0.00013 0.00055 46 4 C 1S -0.00619 0.00151 -0.00014 0.00002 -0.00280 47 2S 0.01099 -0.00353 0.00036 0.00010 0.00514 48 2PX 0.00022 -0.00008 -0.01057 -0.00142 -0.00009 49 2PY 0.00533 -0.00410 -0.00038 0.00024 0.00733 50 2PZ 0.00748 -0.00899 -0.00061 -0.00027 -0.00702 51 3S 0.01178 -0.00440 0.00060 0.00010 0.00548 52 3PX -0.00045 0.00056 -0.00510 -0.00095 -0.00002 53 3PY 0.00326 -0.00204 -0.00013 0.00046 0.00354 54 3PZ 0.00388 -0.00417 -0.00013 -0.00027 -0.00327 55 4XX 0.00009 -0.00023 -0.00020 0.00002 -0.00049 56 4YY -0.00001 -0.00050 -0.00007 0.00012 -0.00018 57 4ZZ -0.00050 0.00099 0.00031 -0.00010 0.00049 58 4XY 0.00007 -0.00030 0.00071 -0.00025 0.00002 59 4XZ -0.00012 0.00010 -0.00025 -0.00001 0.00016 60 4YZ -0.00018 0.00049 -0.00002 -0.00016 0.00031 61 5 C 1S -0.00127 0.00024 0.00137 -0.00016 0.00049 62 2S 0.00223 -0.00077 -0.00310 0.00036 -0.00126 63 2PX -0.00319 0.00195 0.00903 0.00012 0.00184 64 2PY 0.00403 -0.00134 -0.00428 0.00020 -0.00095 65 2PZ -0.00100 0.00055 0.00093 0.00108 -0.00033 66 3S 0.00354 -0.00112 -0.00230 0.00161 -0.00222 67 3PX -0.00017 0.00064 0.00516 -0.00068 0.00158 68 3PY 0.00196 0.00043 -0.00088 0.00013 -0.00026 69 3PZ -0.00065 -0.00016 0.00038 0.00047 0.00011 70 4XX 0.00044 -0.00013 0.00000 -0.00002 -0.00007 71 4YY -0.00014 -0.00014 0.00006 -0.00004 0.00012 72 4ZZ -0.00030 0.00033 0.00017 0.00003 0.00009 73 4XY -0.00027 0.00020 0.00007 0.00010 -0.00024 74 4XZ -0.00005 0.00018 -0.00018 0.00003 0.00013 75 4YZ -0.00003 -0.00002 0.00020 -0.00004 -0.00002 76 6 H 1S 0.00481 -0.00312 0.00357 0.00390 0.00155 77 2S 0.00527 -0.00247 0.00150 0.00389 0.00174 78 7 H 1S 0.00021 0.00513 0.00258 -0.00623 -0.00214 79 2S -0.00013 0.00707 0.00150 -0.00508 -0.00101 80 8 H 1S -0.00858 0.01700 -0.00052 -0.00377 0.00129 81 2S -0.00693 0.01577 0.00081 -0.00416 0.00188 82 9 H 1S -0.00101 -0.00385 -0.01169 0.00869 -0.00640 83 2S 0.00019 -0.00413 -0.01000 0.00758 -0.00543 84 10 H 1S 0.00411 -0.00347 0.00543 0.00027 -0.00287 85 2S 0.00112 -0.00317 0.00473 -0.00006 -0.00377 86 11 H 1S -0.00173 0.00620 0.00180 -0.00017 0.00647 87 2S -0.00455 0.00822 0.00171 -0.00092 0.00476 88 12 H 1S -0.00120 0.00104 0.00039 0.00071 0.00011 89 2S -0.00228 0.00257 0.00070 0.00022 0.00106 90 13 H 1S -0.00098 -0.00013 0.00254 -0.00043 0.00069 91 2S -0.00124 -0.00035 0.00246 -0.00048 0.00118 92 14 O 1S -0.00004 0.00018 -0.00008 0.00015 0.00001 93 2S 0.00012 0.00010 0.00051 -0.00033 -0.00011 94 2PX -0.00192 -0.00114 -0.00234 0.00066 0.00011 95 2PY 0.00176 -0.00057 0.00357 -0.00133 -0.00069 96 2PZ -0.00011 0.00119 -0.00155 -0.00077 -0.00100 97 3S 0.00014 -0.00246 -0.00038 -0.00095 0.00008 98 3PX -0.00116 0.00004 -0.00114 0.00060 -0.00001 99 3PY 0.00146 -0.00035 0.00299 -0.00109 -0.00052 100 3PZ -0.00013 0.00097 -0.00114 -0.00071 -0.00071 101 4XX 0.00006 0.00021 0.00011 0.00002 -0.00002 102 4YY -0.00003 0.00011 0.00003 0.00003 0.00000 103 4ZZ -0.00006 0.00011 0.00001 0.00000 -0.00002 104 4XY 0.00002 0.00003 0.00000 0.00002 0.00001 105 4XZ 0.00000 -0.00003 0.00005 0.00001 0.00005 106 4YZ 0.00001 -0.00003 0.00000 0.00002 0.00000 46 47 48 49 50 46 4 C 1S 2.05116 47 2S -0.05362 0.30404 48 2PX 0.00255 -0.00365 0.39111 49 2PY 0.00096 0.00048 0.01270 0.38457 50 2PZ 0.00122 0.00173 -0.00460 -0.00380 0.40368 51 3S -0.18644 0.28505 0.02004 0.00823 -0.00039 52 3PX -0.00285 -0.00161 0.17916 0.00126 -0.00736 53 3PY -0.00262 0.00185 0.00434 0.17434 -0.00702 54 3PZ -0.00051 0.00219 0.00391 -0.00047 0.18706 55 4XX -0.01671 -0.00291 0.00500 -0.01242 0.01081 56 4YY -0.01531 -0.00578 -0.00368 0.01128 0.00985 57 4ZZ -0.01794 -0.00020 -0.00562 -0.00188 -0.02340 58 4XY -0.00208 0.00433 -0.01465 -0.00375 0.00367 59 4XZ 0.00040 -0.00114 0.01017 0.00340 -0.00707 60 4YZ 0.00051 -0.00132 0.00332 0.00957 -0.00301 61 5 C 1S 0.01069 -0.02032 -0.05854 0.01951 -0.01615 62 2S -0.01999 0.03348 0.12076 -0.04282 0.03382 63 2PX 0.05761 -0.11428 -0.26933 0.11798 -0.06861 64 2PY -0.02065 0.04181 0.08179 -0.01347 0.02222 65 2PZ 0.01499 -0.02962 -0.06673 0.02824 -0.01334 66 3S 0.00776 0.00625 0.09620 -0.02113 0.03603 67 3PX 0.01056 -0.02930 -0.11679 0.06881 -0.03037 68 3PY -0.00417 0.01331 0.01882 -0.00138 0.00132 69 3PZ 0.00368 -0.01067 -0.03106 0.01460 -0.00954 70 4XX -0.00551 0.00939 0.00168 -0.00632 0.00516 71 4YY 0.00120 -0.00318 -0.00455 0.00600 0.00063 72 4ZZ 0.00175 -0.00403 -0.00443 0.00168 -0.00767 73 4XY 0.00309 -0.00573 -0.00851 -0.00674 -0.00301 74 4XZ -0.00196 0.00349 0.00444 -0.00220 -0.00868 75 4YZ 0.00079 -0.00146 -0.00269 0.00007 0.00345 76 6 H 1S -0.00823 0.01864 0.00809 0.02940 0.00555 77 2S -0.00919 0.02270 0.01451 0.04707 0.00211 78 7 H 1S 0.00103 -0.00272 0.00033 -0.00460 0.00595 79 2S -0.00007 -0.00140 0.00034 -0.00138 -0.00988 80 8 H 1S 0.00774 -0.01905 0.00470 -0.02108 -0.02806 81 2S 0.00955 -0.02038 0.00345 -0.03920 -0.06236 82 9 H 1S 0.00817 -0.01898 0.01363 -0.03124 0.00405 83 2S 0.00915 -0.01967 0.02551 -0.05880 0.00776 84 10 H 1S -0.05443 0.10611 -0.19123 -0.14080 0.12143 85 2S -0.00979 0.02855 -0.16525 -0.12290 0.10487 86 11 H 1S -0.05291 0.10064 -0.03360 -0.00956 -0.26418 87 2S -0.00663 0.02210 -0.02640 -0.00904 -0.23348 88 12 H 1S 0.00762 -0.01815 -0.01688 0.01301 -0.02754 89 2S 0.00922 -0.01925 -0.03182 0.01801 -0.06031 90 13 H 1S 0.00846 -0.01950 -0.02922 0.02245 0.00943 91 2S 0.00896 -0.01958 -0.04807 0.03673 0.01480 92 14 O 1S 0.00106 -0.00221 -0.00610 0.00003 -0.00156 93 2S -0.00271 0.00539 0.01213 -0.00280 0.00088 94 2PX 0.00743 -0.02084 -0.03218 -0.00197 -0.00733 95 2PY 0.00449 -0.00150 -0.02959 0.02021 -0.00250 96 2PZ -0.00275 0.00538 0.01895 -0.01017 0.00365 97 3S -0.00345 0.00868 0.04380 0.00901 0.01840 98 3PX 0.00496 -0.01403 -0.02928 -0.00492 -0.00925 99 3PY 0.00298 -0.00129 -0.02509 0.01523 -0.00084 100 3PZ -0.00179 0.00380 0.01447 -0.00770 0.00366 101 4XX -0.00008 0.00026 -0.00096 -0.00074 -0.00089 102 4YY 0.00009 -0.00062 -0.00210 -0.00045 -0.00110 103 4ZZ -0.00004 -0.00040 -0.00113 -0.00117 -0.00113 104 4XY -0.00010 -0.00003 0.00015 -0.00024 0.00019 105 4XZ 0.00012 -0.00027 -0.00045 0.00040 0.00007 106 4YZ -0.00005 0.00009 0.00018 -0.00001 0.00022 51 52 53 54 55 51 3S 0.29707 52 3PX 0.01690 0.08873 53 3PY 0.00450 -0.00220 0.08266 54 3PZ 0.00523 0.00061 -0.00292 0.08867 55 4XX -0.00244 0.00142 -0.00527 0.00486 0.00125 56 4YY -0.00460 -0.00135 0.00435 0.00459 -0.00009 57 4ZZ 0.00069 -0.00218 -0.00053 -0.01093 -0.00063 58 4XY 0.00318 -0.00700 -0.00211 0.00127 0.00004 59 4XZ -0.00074 0.00448 0.00157 -0.00334 -0.00021 60 4YZ -0.00122 0.00156 0.00409 -0.00138 -0.00037 61 5 C 1S 0.00795 -0.01052 0.00208 -0.00417 -0.00545 62 2S 0.00182 0.03322 -0.00869 0.01185 0.00938 63 2PX -0.13987 -0.14016 0.05994 -0.03780 -0.00352 64 2PY 0.03977 0.01745 -0.00335 0.00651 0.00730 65 2PZ -0.04291 -0.03620 0.01229 -0.01443 -0.00572 66 3S -0.04829 0.00242 0.01031 0.00921 0.01086 67 3PX -0.03888 -0.06160 0.03384 -0.01557 -0.00207 68 3PY 0.00291 -0.00733 0.00447 -0.00318 0.00341 69 3PZ -0.01453 -0.01481 0.00569 -0.00849 -0.00311 70 4XX 0.01109 0.00145 -0.00337 0.00309 0.00023 71 4YY -0.00373 -0.00223 0.00260 0.00003 -0.00001 72 4ZZ -0.00503 -0.00197 0.00104 -0.00381 -0.00056 73 4XY -0.00610 -0.00455 -0.00311 -0.00160 0.00029 74 4XZ 0.00377 0.00223 -0.00106 -0.00409 -0.00021 75 4YZ -0.00139 -0.00100 -0.00012 0.00179 0.00014 76 6 H 1S 0.03599 -0.00498 0.02242 0.00491 -0.00028 77 2S 0.03217 -0.00501 0.03134 0.00225 -0.00004 78 7 H 1S 0.00125 0.00829 0.00050 0.01003 0.00026 79 2S -0.00277 0.00437 0.00232 0.00065 -0.00008 80 8 H 1S -0.03750 0.00603 -0.01841 -0.01637 -0.00182 81 2S -0.03093 0.00565 -0.02107 -0.03018 -0.00173 82 9 H 1S -0.02955 0.00698 -0.01567 0.00051 0.00215 83 2S -0.02218 0.01242 -0.02411 0.00220 0.00358 84 10 H 1S 0.08673 -0.08874 -0.06441 0.05320 0.00495 85 2S 0.01113 -0.07821 -0.05648 0.04479 0.00530 86 11 H 1S 0.09467 -0.01179 -0.00047 -0.12303 -0.00825 87 2S 0.01742 -0.00864 -0.00163 -0.10902 -0.00733 88 12 H 1S -0.03842 -0.01543 0.00977 -0.01864 -0.00262 89 2S -0.02795 -0.01405 0.00919 -0.03179 -0.00507 90 13 H 1S -0.03147 -0.01378 0.01381 0.00597 0.00113 91 2S -0.02054 -0.01537 0.01631 0.00801 -0.00129 92 14 O 1S -0.00395 -0.00322 0.00112 -0.00126 0.00014 93 2S 0.00988 0.00592 -0.00542 0.00448 -0.00061 94 2PX -0.04166 -0.01618 0.01551 -0.02716 0.00285 95 2PY -0.08809 -0.06752 0.02670 -0.00992 0.00280 96 2PZ 0.01799 0.02106 -0.01611 0.00260 0.00050 97 3S 0.01038 0.01963 0.00174 0.00634 0.00073 98 3PX -0.02568 -0.01420 0.00695 -0.01658 0.00135 99 3PY -0.06062 -0.04990 0.01919 -0.00618 0.00234 100 3PZ 0.01256 0.01560 -0.01090 0.00273 0.00041 101 4XX 0.00121 -0.00049 -0.00127 0.00107 -0.00015 102 4YY -0.00091 -0.00087 0.00022 -0.00081 -0.00003 103 4ZZ -0.00068 -0.00040 -0.00025 -0.00079 -0.00001 104 4XY 0.00354 0.00177 -0.00071 0.00051 0.00002 105 4XZ -0.00088 -0.00075 0.00088 0.00008 -0.00001 106 4YZ 0.00014 0.00006 -0.00001 0.00011 0.00002 56 57 58 59 60 56 4YY 0.00124 57 4ZZ -0.00057 0.00187 58 4XY -0.00004 -0.00001 0.00119 59 4XZ -0.00020 0.00037 -0.00047 0.00063 60 4YZ 0.00015 0.00019 -0.00025 0.00013 0.00055 61 5 C 1S 0.00112 0.00180 0.00332 -0.00201 0.00068 62 2S -0.00308 -0.00422 -0.00648 0.00364 -0.00134 63 2PX 0.00437 0.00570 0.00806 -0.00556 0.00274 64 2PY -0.00843 -0.00223 0.00535 0.00187 0.00022 65 2PZ 0.00000 0.00739 0.00168 0.00779 -0.00325 66 3S -0.00376 -0.00441 -0.00554 0.00296 -0.00093 67 3PX 0.00177 0.00259 0.00420 -0.00250 0.00172 68 3PY -0.00466 0.00013 0.00309 0.00072 0.00047 69 3PZ 0.00017 0.00364 0.00096 0.00395 -0.00169 70 4XX -0.00026 -0.00028 0.00029 -0.00028 -0.00016 71 4YY 0.00034 -0.00022 0.00020 -0.00029 0.00022 72 4ZZ 0.00008 0.00078 -0.00027 0.00043 -0.00007 73 4XY -0.00037 0.00034 0.00052 -0.00013 -0.00020 74 4XZ -0.00044 0.00057 -0.00012 0.00038 -0.00002 75 4YZ 0.00029 -0.00036 -0.00002 -0.00042 0.00012 76 6 H 1S -0.00098 -0.00013 -0.00254 0.00043 0.00069 77 2S -0.00124 -0.00035 -0.00246 0.00048 0.00118 78 7 H 1S -0.00120 0.00104 -0.00039 -0.00071 0.00011 79 2S -0.00228 0.00257 -0.00070 -0.00022 0.00106 80 8 H 1S -0.00173 0.00620 -0.00180 0.00017 0.00647 81 2S -0.00455 0.00822 -0.00171 0.00092 0.00477 82 9 H 1S 0.00411 -0.00347 -0.00543 -0.00027 -0.00287 83 2S 0.00112 -0.00317 -0.00473 0.00006 -0.00377 84 10 H 1S -0.00101 -0.00385 0.01169 -0.00869 -0.00640 85 2S 0.00019 -0.00413 0.01000 -0.00758 -0.00543 86 11 H 1S -0.00858 0.01700 0.00052 0.00377 0.00129 87 2S -0.00693 0.01577 -0.00081 0.00416 0.00188 88 12 H 1S 0.00020 0.00513 -0.00258 0.00623 -0.00214 89 2S -0.00014 0.00707 -0.00150 0.00508 -0.00101 90 13 H 1S 0.00481 -0.00312 -0.00357 -0.00390 0.00155 91 2S 0.00527 -0.00247 -0.00150 -0.00389 0.00174 92 14 O 1S -0.00004 0.00018 0.00008 -0.00015 0.00001 93 2S 0.00012 0.00010 -0.00051 0.00033 -0.00011 94 2PX -0.00192 -0.00114 0.00234 -0.00066 0.00011 95 2PY -0.00176 0.00057 0.00357 -0.00133 0.00069 96 2PZ 0.00011 -0.00119 -0.00155 -0.00077 0.00100 97 3S 0.00014 -0.00246 0.00037 0.00094 0.00008 98 3PX -0.00116 0.00004 0.00114 -0.00060 -0.00001 99 3PY -0.00146 0.00035 0.00300 -0.00109 0.00052 100 3PZ 0.00013 -0.00097 -0.00114 -0.00071 0.00071 101 4XX 0.00006 0.00021 -0.00011 -0.00002 -0.00002 102 4YY -0.00003 0.00011 -0.00003 -0.00003 0.00000 103 4ZZ -0.00006 0.00011 -0.00001 0.00000 -0.00002 104 4XY -0.00002 -0.00003 0.00000 0.00002 -0.00001 105 4XZ 0.00000 0.00003 0.00005 0.00001 -0.00005 106 4YZ 0.00001 -0.00003 0.00000 -0.00002 0.00000 61 62 63 64 65 61 5 C 1S 2.05201 62 2S -0.05369 0.30421 63 2PX -0.00262 -0.00218 0.39330 64 2PY 0.00052 -0.00176 -0.00408 0.40185 65 2PZ 0.00050 -0.00403 -0.00579 0.00186 0.40112 66 3S -0.20425 0.30986 0.06986 0.06966 -0.00571 67 3PX -0.00130 -0.00117 0.17676 0.00990 -0.01133 68 3PY -0.00929 0.00667 0.03067 0.20184 0.01024 69 3PZ 0.00198 -0.00577 -0.00985 -0.00628 0.19678 70 4XX -0.01504 -0.00655 -0.00908 0.00787 -0.00690 71 4YY -0.01732 -0.00224 0.00940 -0.00079 -0.00875 72 4ZZ -0.01853 0.00087 0.00202 -0.01257 0.01774 73 4XY 0.00133 -0.00303 0.01018 0.01367 0.00446 74 4XZ 0.00055 -0.00125 -0.00589 0.00433 0.00577 75 4YZ -0.00044 0.00122 0.00472 -0.00773 -0.01320 76 6 H 1S -0.00529 0.01100 0.00464 0.01872 -0.00845 77 2S -0.01004 0.01907 0.01842 0.04702 -0.01786 78 7 H 1S -0.00141 0.00559 0.00532 0.00727 0.00754 79 2S -0.00458 0.01035 0.01658 0.02249 0.01104 80 8 H 1S 0.00240 -0.00494 0.00762 -0.00301 -0.00495 81 2S 0.00112 -0.00281 0.00867 0.00039 0.01112 82 9 H 1S -0.00656 0.01471 -0.03197 0.01014 -0.00241 83 2S -0.00722 0.01834 -0.04927 0.02473 0.00244 84 10 H 1S 0.00822 -0.01951 0.03516 0.00219 -0.00646 85 2S 0.00903 -0.01965 0.06382 0.00452 -0.01330 86 11 H 1S 0.00799 -0.02041 0.02345 -0.00427 0.02672 87 2S 0.01041 -0.02241 0.04011 -0.01595 0.05422 88 12 H 1S -0.05249 0.10009 0.00603 -0.08182 0.25000 89 2S -0.00448 0.01870 0.00001 -0.07440 0.20849 90 13 H 1S -0.05475 0.10636 0.08785 -0.19661 -0.15398 91 2S -0.00678 0.02302 0.06387 -0.17037 -0.11850 92 14 O 1S -0.00208 0.00437 0.00985 0.00271 -0.00030 93 2S 0.00504 -0.01053 -0.02343 -0.01199 0.00323 94 2PX -0.01243 0.02424 0.04372 0.03905 -0.00499 95 2PY -0.03039 0.05290 0.09130 0.07716 -0.01636 96 2PZ 0.00215 -0.00223 -0.00933 -0.01019 -0.05315 97 3S 0.00138 -0.00226 -0.04406 0.01737 -0.00784 98 3PX -0.00625 0.01222 0.03292 0.01494 0.00027 99 3PY -0.02321 0.04309 0.07874 0.06944 -0.01475 100 3PZ 0.00190 -0.00239 -0.00864 -0.00998 -0.04352 101 4XX 0.00059 -0.00124 0.00075 -0.00138 0.00077 102 4YY -0.00015 0.00039 0.00167 -0.00189 0.00057 103 4ZZ -0.00037 0.00023 0.00043 -0.00113 0.00101 104 4XY -0.00018 0.00018 0.00120 0.00267 -0.00013 105 4XZ -0.00004 0.00002 -0.00013 0.00002 0.00125 106 4YZ -0.00005 0.00002 -0.00007 -0.00005 -0.00083 66 67 68 69 70 66 3S 0.42386 67 3PX 0.03530 0.08539 68 3PY 0.07489 0.02129 0.11589 69 3PZ -0.01842 -0.00962 -0.00225 0.09931 70 4XX -0.00712 -0.00300 0.00254 -0.00332 0.00121 71 4YY -0.00121 0.00390 -0.00076 -0.00414 -0.00007 72 4ZZ 0.00138 0.00013 -0.00504 0.00880 -0.00057 73 4XY -0.00057 0.00400 0.00699 0.00183 0.00013 74 4XZ -0.00171 -0.00242 0.00195 0.00270 0.00010 75 4YZ 0.00116 0.00236 -0.00375 -0.00683 0.00000 76 6 H 1S 0.03516 0.00677 0.01796 -0.00690 0.00143 77 2S 0.06280 0.01511 0.03760 -0.01356 0.00114 78 7 H 1S 0.00377 0.01075 0.00405 -0.00176 0.00083 79 2S 0.02362 0.01615 0.01864 -0.00159 0.00055 80 8 H 1S -0.00953 0.00220 0.00856 -0.00606 -0.00056 81 2S -0.00773 0.00313 0.00999 0.00173 -0.00076 82 9 H 1S 0.03018 -0.02935 -0.00058 -0.00312 0.00021 83 2S 0.02673 -0.03736 0.00497 0.00030 0.00053 84 10 H 1S -0.02045 0.01733 0.00399 -0.00360 0.00641 85 2S -0.00871 0.02583 0.00738 -0.00768 0.00342 86 11 H 1S -0.03112 0.01706 0.00459 0.01608 -0.00039 87 2S -0.02848 0.01886 0.00062 0.02798 -0.00274 88 12 H 1S 0.09182 -0.00563 -0.03071 0.12345 -0.00856 89 2S 0.00065 -0.00741 -0.03159 0.10504 -0.00625 90 13 H 1S 0.09378 0.03757 -0.09262 -0.07537 -0.00537 91 2S -0.00407 0.02607 -0.08616 -0.05491 -0.00353 92 14 O 1S 0.00292 0.00078 -0.00188 -0.00051 -0.00090 93 2S -0.01230 -0.00012 -0.00056 0.00122 0.00214 94 2PX 0.08011 0.01373 0.05341 0.00094 -0.00829 95 2PY 0.28266 0.04846 0.11404 -0.04034 -0.00571 96 2PZ -0.02417 0.00688 -0.01977 -0.04544 0.00190 97 3S 0.00674 -0.00720 0.01963 -0.00177 0.00080 98 3PX 0.04280 0.01117 0.02674 0.00142 -0.00451 99 3PY 0.20632 0.04256 0.08830 -0.02995 -0.00364 100 3PZ -0.01915 0.00310 -0.01542 -0.03335 0.00138 101 4XX -0.00495 0.00021 -0.00307 0.00010 0.00047 102 4YY 0.00141 0.00045 -0.00026 0.00023 -0.00018 103 4ZZ 0.00103 0.00001 0.00003 0.00047 -0.00013 104 4XY -0.00715 0.00091 -0.00113 0.00105 0.00032 105 4XZ 0.00081 -0.00076 0.00068 0.00188 -0.00008 106 4YZ 0.00003 -0.00001 -0.00005 -0.00040 0.00002 71 72 73 74 75 71 4YY 0.00090 72 4ZZ -0.00026 0.00151 73 4XY 0.00008 -0.00018 0.00126 74 4XZ -0.00032 0.00021 0.00010 0.00053 75 4YZ 0.00043 -0.00041 -0.00031 -0.00036 0.00081 76 6 H 1S -0.00145 -0.00060 -0.00060 -0.00017 0.00057 77 2S -0.00111 -0.00155 -0.00022 -0.00007 0.00038 78 7 H 1S -0.00170 0.00111 0.00054 0.00022 -0.00072 79 2S -0.00201 0.00119 0.00111 0.00073 -0.00079 80 8 H 1S -0.00042 0.00126 0.00074 0.00055 0.00065 81 2S -0.00126 0.00244 0.00164 0.00164 -0.00038 82 9 H 1S -0.00117 -0.00025 0.00211 0.00062 -0.00100 83 2S -0.00144 -0.00068 0.00246 0.00104 -0.00149 84 10 H 1S -0.00024 -0.00326 0.00399 -0.00283 0.00198 85 2S 0.00114 -0.00293 0.00493 -0.00346 0.00230 86 11 H 1S -0.00189 0.00500 0.00119 0.00696 -0.00332 87 2S -0.00180 0.00662 0.00233 0.00572 -0.00342 88 12 H 1S -0.00565 0.01489 -0.00089 0.00254 -0.00676 89 2S -0.00463 0.01264 -0.00030 0.00305 -0.00629 90 13 H 1S 0.00580 0.00008 -0.00779 -0.00627 0.01051 91 2S 0.00546 -0.00025 -0.00652 -0.00514 0.00831 92 14 O 1S -0.00018 -0.00009 -0.00006 -0.00005 0.00013 93 2S 0.00001 0.00062 0.00007 0.00020 -0.00023 94 2PX 0.00340 -0.00044 -0.00268 -0.00023 -0.00009 95 2PY 0.00091 0.00018 -0.00033 -0.00001 0.00158 96 2PZ 0.00295 -0.00451 -0.00044 0.00500 0.00950 97 3S 0.00114 -0.00108 -0.00183 0.00027 -0.00052 98 3PX 0.00185 0.00024 -0.00092 -0.00019 0.00003 99 3PY 0.00056 -0.00042 0.00064 -0.00021 0.00110 100 3PZ 0.00207 -0.00320 -0.00052 0.00299 0.00631 101 4XX -0.00011 0.00004 0.00043 0.00000 -0.00001 102 4YY -0.00005 0.00013 -0.00009 -0.00001 0.00004 103 4ZZ -0.00007 0.00013 -0.00006 0.00003 -0.00001 104 4XY -0.00007 -0.00017 0.00030 -0.00004 -0.00008 105 4XZ -0.00015 0.00021 -0.00002 -0.00035 -0.00054 106 4YZ 0.00002 -0.00004 -0.00002 -0.00002 0.00003 76 77 78 79 80 76 6 H 1S 0.21134 77 2S 0.15216 0.12598 78 7 H 1S -0.01921 -0.03207 0.21070 79 2S -0.03849 -0.03082 0.15692 0.13314 80 8 H 1S -0.02165 -0.02119 0.02684 0.04773 0.21394 81 2S -0.02297 -0.02135 0.04467 0.06124 0.16936 82 9 H 1S 0.00236 0.00673 -0.02218 -0.02616 -0.02422 83 2S 0.00971 0.01131 -0.02459 -0.02803 -0.04397 84 10 H 1S -0.00988 -0.01666 0.00077 -0.00554 -0.01961 85 2S -0.02098 -0.02408 0.00110 -0.00543 -0.02084 86 11 H 1S 0.00077 0.00251 -0.00108 0.01148 0.02729 87 2S -0.00836 -0.00802 0.01066 0.02241 0.04919 88 12 H 1S -0.00632 -0.01390 0.00534 0.00717 -0.00108 89 2S -0.01104 -0.01971 0.00717 0.00807 0.01148 90 13 H 1S -0.00132 -0.00487 -0.00633 -0.01104 0.00077 91 2S -0.00487 -0.01199 -0.01390 -0.01972 0.00250 92 14 O 1S 0.00205 -0.00184 0.00085 -0.00119 0.00070 93 2S -0.00387 0.00367 0.00067 0.00580 0.00079 94 2PX 0.00807 0.01936 0.00062 -0.00182 -0.00002 95 2PY -0.01739 0.03373 -0.00013 0.02981 -0.00030 96 2PZ -0.03496 -0.02914 0.05277 0.04938 0.00563 97 3S -0.01112 0.00356 -0.00980 -0.00521 -0.01390 98 3PX 0.00718 0.01236 0.00349 0.00238 0.00396 99 3PY -0.01041 0.02709 0.00309 0.02522 0.00012 100 3PZ -0.02653 -0.02238 0.03923 0.03548 0.00496 101 4XX -0.00049 -0.00144 0.00025 0.00036 0.00086 102 4YY 0.00112 0.00077 0.00096 0.00077 0.00077 103 4ZZ 0.00025 0.00013 0.00102 0.00089 0.00084 104 4XY 0.00157 0.00026 0.00085 0.00022 0.00003 105 4XZ 0.00132 0.00107 -0.00209 -0.00220 -0.00003 106 4YZ 0.00035 0.00029 -0.00052 -0.00047 -0.00019 81 82 83 84 85 81 2S 0.15189 82 9 H 1S -0.04838 0.21413 83 2S -0.05007 0.16607 0.14366 84 10 H 1S -0.02262 -0.00319 0.00167 0.21413 85 2S -0.02326 0.00167 0.00537 0.16607 0.14366 86 11 H 1S 0.04918 -0.01961 -0.02084 -0.02422 -0.04397 87 2S 0.06758 -0.02262 -0.02326 -0.04838 -0.05007 88 12 H 1S 0.01065 0.00078 0.00111 -0.02218 -0.02458 89 2S 0.02241 -0.00554 -0.00542 -0.02615 -0.02801 90 13 H 1S -0.00835 -0.00988 -0.02098 0.00235 0.00970 91 2S -0.00802 -0.01666 -0.02409 0.00672 0.01130 92 14 O 1S 0.00131 0.00154 0.00143 0.00154 0.00143 93 2S 0.00048 -0.00319 -0.00466 -0.00319 -0.00466 94 2PX -0.00574 0.01168 0.03099 0.01168 0.03101 95 2PY 0.00060 -0.01556 -0.03046 0.01556 0.03046 96 2PZ 0.01135 0.00300 0.00592 -0.00299 -0.00591 97 3S -0.01778 -0.01151 -0.00530 -0.01151 -0.00530 98 3PX 0.00167 0.00977 0.01926 0.00977 0.01927 99 3PY 0.00089 -0.01392 -0.02471 0.01392 0.02471 100 3PZ 0.00864 0.00205 0.00376 -0.00205 -0.00376 101 4XX 0.00145 0.00013 -0.00111 0.00013 -0.00111 102 4YY 0.00082 0.00045 0.00051 0.00045 0.00051 103 4ZZ 0.00089 0.00036 0.00043 0.00036 0.00043 104 4XY 0.00005 -0.00005 0.00035 0.00005 -0.00035 105 4XZ -0.00039 -0.00004 -0.00026 0.00003 0.00026 106 4YZ -0.00028 0.00005 0.00005 0.00005 0.00005 86 87 88 89 90 86 11 H 1S 0.21394 87 2S 0.16936 0.15189 88 12 H 1S 0.02684 0.04467 0.21070 89 2S 0.04773 0.06124 0.15691 0.13312 90 13 H 1S -0.02165 -0.02296 -0.01921 -0.03849 0.21135 91 2S -0.02119 -0.02135 -0.03207 -0.03082 0.15216 92 14 O 1S 0.00070 0.00131 0.00086 -0.00119 0.00205 93 2S 0.00079 0.00048 0.00066 0.00579 -0.00386 94 2PX -0.00002 -0.00573 0.00066 -0.00177 0.00805 95 2PY 0.00030 -0.00059 0.00015 -0.02979 0.01738 96 2PZ -0.00562 -0.01134 -0.05277 -0.04937 0.03496 97 3S -0.01389 -0.01778 -0.00983 -0.00523 -0.01111 98 3PX 0.00396 0.00168 0.00352 0.00242 0.00716 99 3PY -0.00012 -0.00089 -0.00308 -0.02521 0.01041 100 3PZ -0.00495 -0.00863 -0.03923 -0.03547 0.02653 101 4XX 0.00086 0.00145 0.00024 0.00036 -0.00049 102 4YY 0.00077 0.00082 0.00096 0.00077 0.00112 103 4ZZ 0.00084 0.00089 0.00102 0.00090 0.00025 104 4XY -0.00003 -0.00005 -0.00085 -0.00022 -0.00157 105 4XZ 0.00003 0.00039 0.00209 0.00220 -0.00132 106 4YZ -0.00019 -0.00028 -0.00052 -0.00047 0.00035 91 92 93 94 95 91 2S 0.12599 92 14 O 1S -0.00184 2.07860 93 2S 0.00368 -0.18239 0.50388 94 2PX 0.01932 -0.04233 0.08328 0.61199 95 2PY -0.03374 0.00000 0.00000 0.00000 0.82507 96 2PZ 0.02914 -0.00001 0.00003 -0.00001 -0.02109 97 3S 0.00357 -0.24101 0.58923 0.26524 0.00000 98 3PX 0.01233 -0.03694 0.06836 0.32466 0.00000 99 3PY -0.02709 0.00000 0.00000 0.00000 0.56364 100 3PZ 0.02238 -0.00001 0.00002 -0.00002 -0.01869 101 4XX -0.00144 -0.01027 -0.01108 -0.04294 0.00000 102 4YY 0.00077 -0.01136 -0.01178 0.00496 0.00000 103 4ZZ 0.00013 -0.01392 -0.00630 0.00536 0.00000 104 4XY -0.00027 0.00000 0.00000 0.00000 -0.03422 105 4XZ -0.00107 0.00000 0.00000 0.00000 0.00015 106 4YZ 0.00029 -0.00023 0.00046 0.00007 -0.00001 96 97 98 99 100 96 2PZ 0.55388 97 3S 0.00008 0.74819 98 3PX -0.00002 0.16418 0.17469 99 3PY -0.01742 0.00000 0.00000 0.38779 100 3PZ 0.35268 0.00005 -0.00002 -0.01490 0.22517 101 4XX 0.00000 -0.02505 -0.02271 0.00000 0.00000 102 4YY 0.00000 -0.01225 0.00223 0.00000 0.00000 103 4ZZ -0.00001 -0.00578 0.00264 0.00000 -0.00001 104 4XY 0.00005 0.00000 0.00000 -0.02249 0.00016 105 4XZ -0.03435 -0.00001 0.00000 0.00024 -0.02175 106 4YZ 0.00000 0.00061 0.00004 -0.00001 0.00000 101 102 103 104 105 101 4XX 0.00330 102 4YY -0.00010 0.00053 103 4ZZ -0.00019 0.00039 0.00032 104 4XY 0.00000 0.00000 0.00000 0.00171 105 4XZ 0.00000 0.00000 0.00000 0.00003 0.00216 106 4YZ -0.00001 -0.00001 -0.00001 0.00000 0.00000 106 106 4YZ 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05559 2 2S -0.01652 0.36532 3 2PX 0.00000 0.00000 0.43590 4 2PY 0.00000 0.00000 0.00000 0.41773 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.25644 6 3S -0.02654 0.21354 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.01060 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.04962 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08404 10 4XX -0.00122 -0.00202 0.00000 0.00000 0.00000 11 4YY -0.00107 -0.00775 0.00000 0.00000 0.00000 12 4ZZ -0.00078 -0.01325 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 -0.00017 -0.00033 -0.00077 -0.00001 17 2S -0.00016 0.00446 0.00609 0.01496 0.00011 18 2PX -0.00046 0.00989 0.00390 0.02574 0.00026 19 2PY -0.00087 0.01830 0.02062 0.03001 0.00045 20 2PZ -0.00001 0.00024 0.00027 0.00062 0.00285 21 3S 0.00026 0.00109 0.01090 0.02783 0.00025 22 3PX -0.00082 0.00786 -0.00096 0.01973 0.00030 23 3PY -0.00079 0.01254 0.01483 0.01002 0.00027 24 3PZ -0.00002 0.00029 0.00008 0.00054 0.00142 25 4XX -0.00001 0.00014 -0.00036 0.00061 0.00000 26 4YY -0.00005 0.00113 0.00138 -0.00025 0.00001 27 4ZZ 0.00000 -0.00027 -0.00025 -0.00044 0.00000 28 4XY -0.00009 0.00170 0.00042 0.00178 0.00004 29 4XZ 0.00000 0.00001 0.00000 0.00003 0.00028 30 4YZ 0.00000 0.00002 0.00003 0.00001 0.00032 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00008 -0.00026 0.00000 0.00000 33 2PX 0.00000 -0.00030 -0.00058 -0.00015 0.00002 34 2PY 0.00000 -0.00006 -0.00013 0.00000 0.00000 35 2PZ 0.00000 -0.00001 -0.00001 0.00000 -0.00001 36 3S 0.00008 -0.00182 -0.00372 0.00014 -0.00002 37 3PX 0.00024 -0.00410 -0.00346 -0.00147 0.00009 38 3PY 0.00005 -0.00071 0.00011 -0.00020 0.00003 39 3PZ 0.00000 -0.00001 -0.00044 0.00003 -0.00021 40 4XX 0.00000 0.00003 0.00010 0.00003 0.00000 41 4YY 0.00000 0.00000 -0.00001 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 0.00000 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 -0.00008 -0.00026 0.00000 0.00000 48 2PX 0.00000 -0.00030 -0.00058 -0.00015 0.00002 49 2PY 0.00000 -0.00006 -0.00013 0.00000 0.00000 50 2PZ 0.00000 -0.00001 -0.00001 0.00000 -0.00001 51 3S 0.00008 -0.00182 -0.00372 0.00014 -0.00002 52 3PX 0.00024 -0.00411 -0.00346 -0.00147 0.00009 53 3PY 0.00005 -0.00071 0.00011 -0.00020 0.00003 54 3PZ 0.00000 -0.00001 -0.00044 0.00003 -0.00021 55 4XX 0.00000 0.00003 0.00010 0.00003 0.00000 56 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00001 0.00004 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 -0.00017 -0.00033 -0.00077 -0.00001 62 2S -0.00016 0.00446 0.00609 0.01496 0.00011 63 2PX -0.00046 0.00989 0.00390 0.02574 0.00027 64 2PY -0.00087 0.01830 0.02062 0.03001 0.00045 65 2PZ -0.00001 0.00025 0.00027 0.00062 0.00284 66 3S 0.00026 0.00110 0.01090 0.02783 0.00025 67 3PX -0.00082 0.00786 -0.00096 0.01973 0.00030 68 3PY -0.00079 0.01254 0.01483 0.01002 0.00027 69 3PZ -0.00002 0.00029 0.00008 0.00054 0.00141 70 4XX -0.00001 0.00014 -0.00036 0.00061 0.00000 71 4YY -0.00005 0.00113 0.00138 -0.00025 0.00001 72 4ZZ 0.00000 -0.00027 -0.00025 -0.00044 0.00000 73 4XY -0.00009 0.00170 0.00042 0.00178 0.00004 74 4XZ 0.00000 0.00001 0.00000 0.00004 0.00028 75 4YZ 0.00000 0.00002 0.00003 0.00001 0.00032 76 6 H 1S 0.00000 -0.00013 -0.00005 -0.00036 0.00004 77 2S 0.00016 -0.00254 -0.00021 -0.00564 0.00029 78 7 H 1S 0.00000 -0.00016 -0.00011 -0.00034 0.00011 79 2S 0.00016 -0.00269 -0.00108 -0.00420 0.00011 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00006 -0.00019 -0.00003 -0.00005 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00012 0.00032 0.00008 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00012 0.00032 0.00008 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00006 -0.00019 -0.00003 -0.00005 88 12 H 1S 0.00000 -0.00016 -0.00011 -0.00034 0.00011 89 2S 0.00016 -0.00269 -0.00108 -0.00420 0.00011 90 13 H 1S 0.00000 -0.00013 -0.00005 -0.00036 0.00004 91 2S 0.00016 -0.00254 -0.00021 -0.00564 0.00029 92 14 O 1S 0.00000 -0.00030 -0.00226 0.00000 0.00000 93 2S -0.00018 0.00437 0.03245 0.00000 0.00000 94 2PX -0.00205 0.04596 0.10977 0.00000 0.00000 95 2PY 0.00000 0.00000 0.00000 0.00826 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.03128 97 3S -0.00071 -0.01495 0.00633 0.00000 0.00000 98 3PX -0.00861 0.06442 0.05506 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00832 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.06108 101 4XX -0.00092 0.00826 0.01071 0.00000 0.00000 102 4YY 0.00001 -0.00075 -0.00107 0.00000 0.00000 103 4ZZ 0.00001 -0.00066 -0.00081 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00375 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00577 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.23132 7 3PX 0.00000 0.02679 8 3PY 0.00000 0.00000 0.04039 9 3PZ 0.00000 0.00000 0.00000 0.08707 10 4XX -0.00529 0.00000 0.00000 0.00000 0.00229 11 4YY -0.00160 0.00000 0.00000 0.00000 -0.00048 12 4ZZ -0.00605 0.00000 0.00000 0.00000 -0.00018 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 0.00008 -0.00007 0.00071 0.00000 0.00000 17 2S 0.00473 0.00284 -0.00071 0.00001 -0.00008 18 2PX 0.01093 0.00011 0.00364 0.00007 -0.00060 19 2PY 0.02014 0.00983 0.00212 0.00015 -0.00008 20 2PZ 0.00018 0.00020 0.00019 0.00157 0.00001 21 3S 0.00042 0.00001 -0.01404 0.00004 -0.00065 22 3PX 0.00670 0.00093 0.00391 0.00019 -0.00067 23 3PY 0.01689 0.00499 -0.00013 0.00002 -0.00042 24 3PZ 0.00022 0.00012 -0.00006 -0.00211 0.00000 25 4XX 0.00009 0.00014 0.00069 0.00001 0.00002 26 4YY 0.00134 0.00051 -0.00009 0.00002 -0.00007 27 4ZZ -0.00089 -0.00060 -0.00047 -0.00001 0.00000 28 4XY 0.00092 -0.00006 0.00009 0.00001 -0.00003 29 4XZ 0.00000 0.00000 0.00001 0.00021 0.00000 30 4YZ 0.00001 0.00001 0.00000 0.00032 0.00000 31 3 C 1S 0.00008 0.00004 -0.00001 0.00000 0.00000 32 2S -0.00188 -0.00065 0.00007 -0.00002 0.00003 33 2PX -0.00390 0.00247 -0.00053 0.00000 0.00017 34 2PY -0.00134 -0.00065 0.00004 0.00000 0.00000 35 2PZ -0.00005 0.00024 0.00003 -0.00015 0.00001 36 3S -0.00802 -0.00183 0.00166 -0.00012 0.00037 37 3PX -0.01089 0.00189 0.00040 -0.00008 0.00085 38 3PY -0.00305 -0.00138 0.00039 0.00007 -0.00010 39 3PZ -0.00018 0.00033 0.00008 -0.00050 0.00004 40 4XX 0.00034 0.00035 0.00003 0.00000 0.00000 41 4YY -0.00009 -0.00004 -0.00001 0.00000 0.00000 42 4ZZ 0.00002 -0.00017 -0.00001 0.00000 0.00000 43 4XY 0.00007 0.00006 -0.00002 0.00000 0.00000 44 4XZ -0.00001 0.00000 0.00000 0.00001 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00008 0.00004 -0.00001 0.00000 0.00000 47 2S -0.00188 -0.00065 0.00007 -0.00002 0.00003 48 2PX -0.00390 0.00247 -0.00053 0.00000 0.00017 49 2PY -0.00134 -0.00065 0.00004 0.00000 0.00000 50 2PZ -0.00005 0.00024 0.00003 -0.00015 0.00001 51 3S -0.00803 -0.00182 0.00166 -0.00012 0.00037 52 3PX -0.01089 0.00189 0.00040 -0.00008 0.00085 53 3PY -0.00305 -0.00139 0.00039 0.00007 -0.00010 54 3PZ -0.00018 0.00033 0.00008 -0.00050 0.00004 55 4XX 0.00034 0.00035 0.00003 0.00000 0.00000 56 4YY -0.00009 -0.00004 -0.00001 0.00000 0.00000 57 4ZZ 0.00002 -0.00017 -0.00001 0.00000 0.00000 58 4XY 0.00007 0.00006 -0.00002 0.00000 0.00000 59 4XZ -0.00001 0.00000 0.00000 0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00008 -0.00007 0.00071 0.00000 0.00000 62 2S 0.00473 0.00284 -0.00071 0.00001 -0.00008 63 2PX 0.01094 0.00011 0.00364 0.00007 -0.00060 64 2PY 0.02014 0.00983 0.00212 0.00015 -0.00008 65 2PZ 0.00018 0.00020 0.00019 0.00156 0.00001 66 3S 0.00042 0.00001 -0.01404 0.00004 -0.00065 67 3PX 0.00670 0.00093 0.00391 0.00019 -0.00067 68 3PY 0.01689 0.00499 -0.00013 0.00002 -0.00042 69 3PZ 0.00022 0.00012 -0.00006 -0.00212 0.00000 70 4XX 0.00009 0.00014 0.00069 0.00001 0.00002 71 4YY 0.00134 0.00051 -0.00009 0.00002 -0.00007 72 4ZZ -0.00089 -0.00060 -0.00047 -0.00001 0.00000 73 4XY 0.00092 -0.00006 0.00009 0.00001 -0.00003 74 4XZ 0.00000 0.00000 0.00001 0.00021 0.00000 75 4YZ 0.00001 0.00001 0.00000 0.00032 0.00000 76 6 H 1S -0.00191 -0.00071 -0.00169 -0.00001 0.00000 77 2S -0.00717 -0.00137 -0.00157 0.00003 -0.00012 78 7 H 1S -0.00163 -0.00109 -0.00165 -0.00040 0.00000 79 2S -0.00596 -0.00254 -0.00231 -0.00155 -0.00005 80 8 H 1S -0.00001 -0.00046 -0.00002 -0.00006 0.00000 81 2S 0.00032 -0.00204 -0.00010 -0.00006 -0.00005 82 9 H 1S 0.00011 0.00002 0.00004 0.00000 0.00000 83 2S 0.00161 0.00050 0.00022 -0.00002 -0.00002 84 10 H 1S 0.00011 0.00002 0.00004 0.00000 0.00000 85 2S 0.00161 0.00050 0.00022 -0.00002 -0.00002 86 11 H 1S -0.00001 -0.00046 -0.00002 -0.00006 0.00000 87 2S 0.00032 -0.00204 -0.00010 -0.00006 -0.00005 88 12 H 1S -0.00163 -0.00109 -0.00165 -0.00040 0.00000 89 2S -0.00596 -0.00254 -0.00231 -0.00155 -0.00005 90 13 H 1S -0.00191 -0.00071 -0.00169 -0.00001 0.00000 91 2S -0.00717 -0.00137 -0.00157 0.00003 -0.00012 92 14 O 1S 0.00123 0.00014 0.00000 0.00000 -0.00085 93 2S -0.02092 -0.01064 0.00000 0.00000 0.00888 94 2PX 0.01808 -0.00267 0.00000 0.00000 0.00268 95 2PY 0.00000 0.00000 0.02311 0.00000 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.03320 0.00000 97 3S -0.06957 -0.01558 0.00000 0.00000 0.01194 98 3PX 0.03184 -0.00081 0.00000 0.00000 0.00151 99 3PY 0.00000 0.00000 0.05155 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.07241 0.00000 101 4XX 0.00532 -0.00107 0.00000 0.00000 0.00000 102 4YY -0.00040 0.00097 0.00000 0.00000 -0.00016 103 4ZZ -0.00055 0.00073 0.00000 0.00000 -0.00009 104 4XY 0.00000 0.00000 0.00139 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00234 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00230 12 4ZZ 0.00042 0.00141 13 4XY 0.00000 0.00000 0.00495 14 4XZ 0.00000 0.00000 0.00000 0.00205 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00045 16 2 C 1S -0.00005 0.00000 -0.00011 0.00000 0.00000 17 2S 0.00101 -0.00012 0.00201 0.00001 0.00002 18 2PX 0.00158 -0.00003 0.00081 0.00001 0.00002 19 2PY -0.00072 -0.00025 0.00304 0.00004 0.00002 20 2PZ 0.00004 0.00001 0.00007 0.00053 0.00078 21 3S 0.00235 0.00003 0.00264 0.00002 0.00001 22 3PX 0.00090 -0.00006 -0.00013 0.00000 0.00000 23 3PY -0.00010 0.00000 0.00065 0.00003 0.00000 24 3PZ 0.00004 -0.00002 0.00005 0.00043 0.00050 25 4XX -0.00014 -0.00001 -0.00002 0.00000 -0.00001 26 4YY 0.00004 -0.00002 -0.00004 -0.00001 -0.00001 27 4ZZ 0.00001 0.00001 -0.00002 0.00000 0.00000 28 4XY -0.00005 -0.00002 0.00005 0.00000 0.00001 29 4XZ 0.00001 0.00000 0.00000 -0.00001 0.00002 30 4YZ -0.00001 0.00000 0.00000 -0.00007 -0.00004 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00001 0.00000 0.00000 33 2PX -0.00002 0.00000 0.00003 0.00001 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00013 -0.00002 -0.00008 0.00001 0.00000 37 3PX -0.00034 -0.00004 -0.00016 0.00004 0.00000 38 3PY 0.00004 0.00002 -0.00004 -0.00001 0.00000 39 3PZ -0.00001 -0.00001 0.00000 -0.00001 -0.00001 40 4XX 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 48 2PX -0.00002 0.00000 0.00003 0.00001 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00013 -0.00002 -0.00008 0.00001 0.00000 52 3PX -0.00034 -0.00004 -0.00016 0.00004 0.00000 53 3PY 0.00004 0.00002 -0.00004 -0.00001 0.00000 54 3PZ -0.00001 -0.00001 0.00000 -0.00001 -0.00001 55 4XX 0.00000 0.00000 0.00001 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 -0.00005 0.00000 -0.00011 0.00000 0.00000 62 2S 0.00101 -0.00012 0.00201 0.00001 0.00002 63 2PX 0.00158 -0.00003 0.00081 0.00001 0.00002 64 2PY -0.00072 -0.00025 0.00304 0.00004 0.00002 65 2PZ 0.00004 0.00001 0.00007 0.00053 0.00078 66 3S 0.00235 0.00003 0.00264 0.00002 0.00001 67 3PX 0.00090 -0.00006 -0.00013 0.00000 0.00000 68 3PY -0.00010 0.00000 0.00065 0.00003 0.00000 69 3PZ 0.00004 -0.00002 0.00005 0.00043 0.00050 70 4XX -0.00014 -0.00001 -0.00002 0.00000 -0.00001 71 4YY 0.00004 -0.00002 -0.00004 -0.00001 -0.00001 72 4ZZ 0.00001 0.00001 -0.00002 0.00000 0.00000 73 4XY -0.00005 -0.00002 0.00005 0.00000 0.00001 74 4XZ 0.00001 0.00000 0.00000 -0.00001 0.00002 75 4YZ -0.00001 0.00000 0.00000 -0.00007 -0.00004 76 6 H 1S 0.00008 0.00000 0.00000 0.00000 0.00002 77 2S 0.00057 0.00002 -0.00015 0.00002 0.00007 78 7 H 1S 0.00002 0.00001 0.00000 0.00004 0.00006 79 2S 0.00006 0.00019 -0.00014 0.00012 0.00022 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00002 -0.00001 -0.00001 -0.00001 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00001 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00001 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00002 -0.00001 -0.00001 -0.00001 88 12 H 1S 0.00002 0.00001 0.00000 0.00004 0.00006 89 2S 0.00006 0.00019 -0.00014 0.00012 0.00022 90 13 H 1S 0.00008 0.00000 0.00000 0.00000 0.00002 91 2S 0.00057 0.00002 -0.00015 0.00002 0.00007 92 14 O 1S 0.00001 0.00000 0.00000 0.00000 0.00000 93 2S -0.00079 -0.00054 0.00000 0.00000 0.00000 94 2PX -0.00175 -0.00128 0.00000 0.00000 0.00000 95 2PY 0.00000 0.00000 0.00965 0.00000 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00568 0.00000 97 3S -0.00274 -0.00161 0.00000 0.00000 0.00000 98 3PX -0.00523 -0.00369 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00979 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00523 0.00000 101 4XX -0.00030 -0.00026 0.00000 0.00000 0.00000 102 4YY 0.00009 0.00002 0.00000 0.00000 0.00000 103 4ZZ 0.00002 0.00005 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00068 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00075 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05201 17 2S -0.01176 0.30421 18 2PX 0.00000 0.00000 0.39330 19 2PY 0.00000 0.00000 0.00000 0.40184 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.40112 21 3S -0.03763 0.25170 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.10071 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11500 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11211 25 4XX -0.00119 -0.00465 0.00000 0.00000 0.00000 26 4YY -0.00137 -0.00159 0.00000 0.00000 0.00000 27 4ZZ -0.00147 0.00061 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00015 -0.00098 -0.00012 -0.00006 32 2S -0.00015 0.00409 0.01966 0.00254 0.00126 33 2PX -0.00100 0.02078 0.05504 0.00778 0.00445 34 2PY -0.00012 0.00261 0.01122 -0.00041 0.00067 35 2PZ -0.00007 0.00144 0.00457 0.00052 -0.00064 36 3S 0.00037 0.00051 0.02867 0.00288 0.00218 37 3PX -0.00104 0.01528 0.02289 0.00216 0.00314 38 3PY -0.00007 0.00141 0.00743 -0.00048 0.00038 39 3PZ -0.00010 0.00135 0.00328 0.00020 -0.00239 40 4XX -0.00008 0.00184 0.00084 0.00090 0.00050 41 4YY 0.00000 -0.00021 -0.00049 0.00000 0.00000 42 4ZZ 0.00000 -0.00025 -0.00054 -0.00007 0.00003 43 4XY -0.00003 0.00058 0.00107 0.00020 0.00007 44 4XZ -0.00001 0.00023 0.00052 0.00008 0.00053 45 4YZ 0.00000 0.00003 0.00011 0.00000 0.00008 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00007 -0.00008 -0.00022 0.00000 48 2PX 0.00000 -0.00010 -0.00005 -0.00022 0.00000 49 2PY 0.00000 -0.00017 -0.00035 -0.00026 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00002 51 3S 0.00003 -0.00055 -0.00110 -0.00256 -0.00002 52 3PX 0.00002 -0.00022 -0.00034 0.00041 0.00008 53 3PY 0.00013 -0.00197 -0.00303 -0.00242 0.00002 54 3PZ 0.00000 0.00000 0.00000 -0.00011 -0.00045 55 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 56 4YY 0.00000 0.00001 0.00003 0.00004 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00002 0.00007 0.00005 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00007 0.00000 -0.00033 -0.00001 63 2PX 0.00000 0.00000 -0.00006 0.00000 0.00000 64 2PY 0.00000 -0.00033 0.00000 -0.00118 -0.00002 65 2PZ 0.00000 -0.00001 0.00000 -0.00002 -0.00001 66 3S 0.00017 -0.00320 0.00000 -0.00831 -0.00002 67 3PX 0.00000 0.00000 -0.00128 0.00000 0.00000 68 3PY 0.00035 -0.00553 0.00000 -0.01085 -0.00004 69 3PZ 0.00001 -0.00013 0.00000 -0.00037 0.00005 70 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 71 4YY 0.00000 0.00001 0.00000 0.00011 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 H 1S -0.00176 0.02883 0.01108 0.05392 0.03206 77 2S -0.00062 0.01092 0.00583 0.03385 0.01787 78 7 H 1S -0.00165 0.02677 0.00010 0.00921 0.08620 79 2S -0.00041 0.00882 0.00000 0.00612 0.05258 80 8 H 1S 0.00000 -0.00013 -0.00024 -0.00001 -0.00025 81 2S 0.00014 -0.00228 -0.00310 -0.00035 -0.00384 82 9 H 1S 0.00000 -0.00011 -0.00043 0.00000 0.00000 83 2S 0.00011 -0.00185 -0.00641 -0.00002 -0.00007 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00009 0.00024 0.00014 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00007 -0.00015 0.00001 0.00015 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00012 0.00000 0.00034 -0.00008 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00011 0.00002 0.00042 -0.00002 92 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 -0.00001 -0.00004 -0.00001 0.00000 94 2PX 0.00000 -0.00003 -0.00011 -0.00006 0.00000 95 2PY 0.00000 -0.00003 -0.00015 -0.00006 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 97 3S 0.00000 -0.00005 -0.00129 0.00030 0.00001 98 3PX 0.00003 -0.00071 -0.00225 -0.00072 0.00000 99 3PY 0.00006 -0.00147 -0.00381 -0.00099 -0.00004 100 3PZ 0.00000 -0.00001 -0.00004 -0.00003 -0.00060 101 4XX 0.00000 -0.00001 0.00001 -0.00001 0.00000 102 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 103 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00001 0.00001 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.42386 22 3PX 0.00000 0.08540 23 3PY 0.00000 0.00000 0.11589 24 3PZ 0.00000 0.00000 0.00000 0.09931 25 4XX -0.00448 0.00000 0.00000 0.00000 0.00121 26 4YY -0.00076 0.00000 0.00000 0.00000 -0.00002 27 4ZZ 0.00087 0.00000 0.00000 0.00000 -0.00019 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 0.00036 -0.00104 -0.00015 -0.00009 -0.00008 32 2S 0.00175 0.01348 0.00217 0.00122 0.00184 33 2PX 0.01972 0.01907 0.00233 0.00270 0.00040 34 2PY 0.00153 0.00853 -0.00020 0.00045 0.00078 35 2PZ 0.00183 0.00264 0.00004 -0.00158 0.00045 36 3S -0.02368 0.02089 0.00056 0.00194 0.00306 37 3PX 0.00131 0.00606 -0.00153 0.00216 0.00051 38 3PY -0.00196 0.00705 0.00186 0.00029 0.00059 39 3PZ 0.00123 0.00227 -0.00016 -0.00386 0.00038 40 4XX 0.00299 0.00072 0.00060 0.00038 0.00006 41 4YY -0.00077 -0.00066 -0.00037 -0.00002 -0.00003 42 4ZZ -0.00088 -0.00093 0.00002 -0.00019 -0.00003 43 4XY 0.00028 0.00019 0.00030 0.00002 -0.00005 44 4XZ 0.00010 0.00008 0.00002 0.00045 -0.00004 45 4YZ 0.00001 0.00004 0.00001 0.00007 0.00001 46 4 C 1S 0.00005 0.00007 0.00013 0.00000 0.00000 47 2S -0.00107 -0.00099 -0.00208 0.00000 0.00000 48 2PX -0.00178 -0.00064 -0.00137 0.00005 0.00000 49 2PY -0.00219 -0.00346 -0.00122 0.00002 0.00000 50 2PZ 0.00003 -0.00001 -0.00014 -0.00033 0.00000 51 3S 0.00185 -0.00324 -0.00424 -0.00008 -0.00010 52 3PX 0.00098 -0.00048 0.00230 0.00013 -0.00002 53 3PY -0.00668 -0.00647 -0.00308 0.00006 -0.00014 54 3PZ 0.00007 -0.00002 -0.00030 -0.00134 0.00000 55 4XX -0.00009 0.00011 -0.00021 0.00000 0.00000 56 4YY 0.00021 0.00002 0.00023 -0.00001 0.00000 57 4ZZ -0.00004 -0.00004 0.00004 0.00000 0.00000 58 4XY 0.00008 0.00016 0.00006 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 60 4YZ -0.00001 -0.00001 0.00000 0.00000 0.00000 61 5 C 1S 0.00017 0.00000 0.00035 0.00001 0.00000 62 2S -0.00320 0.00000 -0.00553 -0.00013 0.00000 63 2PX 0.00000 -0.00128 0.00000 0.00000 0.00000 64 2PY -0.00831 0.00000 -0.01085 -0.00037 -0.00001 65 2PZ -0.00002 0.00000 -0.00005 0.00005 0.00000 66 3S -0.02801 0.00000 -0.03129 -0.00051 -0.00002 67 3PX 0.00000 -0.00424 0.00000 0.00000 0.00000 68 3PY -0.03129 0.00000 -0.02421 -0.00067 -0.00023 69 3PZ -0.00051 0.00000 -0.00067 0.00082 0.00000 70 4XX -0.00002 0.00000 -0.00023 0.00000 0.00000 71 4YY 0.00021 0.00000 0.00062 0.00001 0.00000 72 4ZZ 0.00006 0.00000 0.00011 0.00000 0.00000 73 4XY 0.00000 -0.00009 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ -0.00001 0.00000 -0.00001 0.00002 0.00000 76 6 H 1S 0.03521 0.00665 0.03565 0.02202 -0.00084 77 2S -0.00284 0.00523 0.03759 0.01819 -0.00127 78 7 H 1S 0.03424 -0.00014 0.00490 0.06028 -0.00099 79 2S 0.00042 -0.00021 0.00572 0.05827 -0.00217 80 8 H 1S -0.00212 -0.00227 0.00017 -0.00196 0.00000 81 2S -0.00711 -0.00559 0.00005 -0.00760 -0.00026 82 9 H 1S -0.00128 -0.00298 -0.00003 -0.00003 0.00007 83 2S -0.00206 -0.01024 -0.00012 -0.00017 0.00039 84 10 H 1S 0.00008 0.00020 0.00000 0.00000 0.00000 85 2S 0.00088 0.00207 0.00032 0.00000 0.00000 86 11 H 1S -0.00013 -0.00006 0.00030 -0.00013 0.00000 87 2S -0.00073 -0.00035 0.00146 0.00015 -0.00002 88 12 H 1S 0.00002 0.00000 0.00009 0.00002 0.00000 89 2S 0.00140 0.00004 0.00235 0.00009 0.00000 90 13 H 1S 0.00011 0.00001 0.00022 -0.00001 0.00000 91 2S 0.00236 0.00016 0.00353 -0.00015 0.00000 92 14 O 1S 0.00001 0.00001 -0.00001 0.00000 0.00000 93 2S -0.00035 -0.00001 -0.00003 -0.00001 0.00000 94 2PX -0.00192 -0.00073 -0.00213 0.00000 0.00001 95 2PY -0.00398 -0.00194 -0.00100 -0.00009 0.00001 96 2PZ -0.00003 0.00003 -0.00005 -0.00066 0.00000 97 3S 0.00070 -0.00151 0.00241 0.00002 0.00002 98 3PX -0.00708 -0.00259 -0.00523 0.00003 0.00032 99 3PY -0.02004 -0.00833 -0.00123 -0.00034 0.00019 100 3PZ -0.00018 0.00006 -0.00018 -0.00333 0.00001 101 4XX -0.00031 0.00003 -0.00030 0.00000 0.00000 102 4YY 0.00006 0.00005 -0.00001 0.00000 0.00000 103 4ZZ 0.00003 0.00000 0.00000 0.00000 0.00000 104 4XY -0.00022 0.00006 -0.00002 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 -0.00006 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 26 27 28 29 30 26 4YY 0.00090 27 4ZZ -0.00009 0.00151 28 4XY 0.00000 0.00000 0.00126 29 4XZ 0.00000 0.00000 0.00000 0.00053 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00081 31 3 C 1S 0.00000 0.00000 -0.00003 -0.00001 0.00000 32 2S -0.00021 -0.00023 0.00051 0.00022 0.00003 33 2PX -0.00051 -0.00042 0.00113 0.00041 0.00011 34 2PY 0.00000 -0.00006 0.00025 0.00009 0.00000 35 2PZ 0.00002 0.00003 0.00012 0.00059 0.00008 36 3S -0.00076 -0.00100 0.00030 0.00013 0.00002 37 3PX -0.00083 -0.00071 0.00020 0.00007 0.00002 38 3PY -0.00020 -0.00013 0.00030 0.00002 0.00000 39 3PZ 0.00000 -0.00020 0.00004 0.00046 0.00007 40 4XX 0.00000 -0.00006 -0.00005 -0.00003 -0.00001 41 4YY 0.00001 0.00000 0.00000 -0.00002 0.00000 42 4ZZ -0.00001 0.00002 -0.00002 -0.00001 0.00000 43 4XY 0.00000 0.00001 -0.00002 0.00001 0.00000 44 4XZ -0.00001 -0.00001 0.00001 -0.00004 -0.00002 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 0.00001 0.00000 0.00002 0.00000 0.00000 48 2PX 0.00001 0.00000 0.00002 0.00000 0.00000 49 2PY 0.00005 0.00000 0.00011 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00012 0.00001 0.00016 0.00000 0.00001 52 3PX -0.00003 0.00002 0.00002 0.00000 0.00000 53 3PY 0.00032 -0.00001 0.00027 0.00001 0.00001 54 3PZ 0.00000 0.00000 0.00001 -0.00001 0.00001 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00001 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00011 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00021 0.00006 0.00000 0.00000 -0.00001 67 3PX 0.00000 0.00000 -0.00009 0.00000 0.00000 68 3PY 0.00062 0.00011 0.00000 0.00000 -0.00001 69 3PZ 0.00001 0.00000 0.00000 0.00000 0.00002 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00177 0.00002 0.00117 0.00071 0.00260 77 2S 0.00216 -0.00009 0.00023 0.00014 0.00049 78 7 H 1S -0.00083 0.00619 0.00001 0.00007 0.00115 79 2S -0.00164 0.00532 0.00000 0.00002 0.00026 80 8 H 1S 0.00000 0.00003 0.00000 0.00007 0.00001 81 2S -0.00012 0.00060 -0.00004 0.00028 0.00005 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00007 -0.00018 0.00002 0.00002 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00003 0.00004 -0.00002 -0.00001 0.00000 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S -0.00003 0.00001 0.00000 0.00000 0.00001 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S -0.00001 0.00000 0.00000 0.00000 0.00000 92 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S 0.00002 -0.00001 -0.00004 0.00000 0.00000 98 3PX -0.00009 -0.00001 0.00005 0.00000 0.00000 99 3PY -0.00001 0.00001 -0.00001 0.00000 0.00000 100 3PZ 0.00001 0.00000 0.00000 0.00005 0.00006 101 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05116 32 2S -0.01175 0.30404 33 2PX 0.00000 0.00000 0.39110 34 2PY 0.00000 0.00000 0.00000 0.38457 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.40368 36 3S -0.03435 0.23154 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.10207 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09933 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.10658 40 4XX -0.00132 -0.00207 0.00000 0.00000 0.00000 41 4YY -0.00121 -0.00411 0.00000 0.00000 0.00000 42 4ZZ -0.00142 -0.00014 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 -0.00013 0.00000 -0.00102 -0.00010 47 2S -0.00013 0.00338 0.00000 0.02126 0.00207 48 2PX 0.00000 0.00000 0.00065 0.00000 0.00000 49 2PY -0.00102 0.02126 0.00000 0.06454 0.00820 50 2PZ -0.00010 0.00207 0.00000 0.00820 -0.00084 51 3S 0.00029 0.00074 0.00000 0.02815 0.00335 52 3PX 0.00000 0.00000 0.00049 0.00000 0.00000 53 3PY -0.00129 0.01662 0.00000 0.02649 0.00550 54 3PZ -0.00016 0.00201 0.00000 0.00537 -0.00219 55 4XX 0.00000 -0.00024 0.00000 -0.00066 -0.00001 56 4YY -0.00010 0.00223 0.00000 0.00143 0.00088 57 4ZZ 0.00000 -0.00022 0.00000 -0.00044 0.00002 58 4XY 0.00000 0.00000 0.00103 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00004 0.00000 0.00000 60 4YZ -0.00002 0.00043 0.00000 0.00096 0.00034 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00007 -0.00010 -0.00017 0.00000 63 2PX 0.00000 -0.00008 -0.00005 -0.00035 0.00000 64 2PY 0.00000 -0.00022 -0.00022 -0.00026 -0.00001 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 66 3S 0.00005 -0.00107 -0.00178 -0.00219 0.00003 67 3PX 0.00007 -0.00099 -0.00064 -0.00346 -0.00001 68 3PY 0.00013 -0.00207 -0.00137 -0.00122 -0.00014 69 3PZ 0.00000 0.00000 0.00005 0.00002 -0.00033 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00001 0.00001 0.00005 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00002 0.00002 0.00011 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 H 1S 0.00000 -0.00009 -0.00025 -0.00014 -0.00001 77 2S 0.00010 -0.00176 -0.00372 -0.00209 -0.00017 78 7 H 1S 0.00000 -0.00011 -0.00015 -0.00007 -0.00023 79 2S 0.00011 -0.00189 -0.00222 -0.00072 -0.00400 80 8 H 1S -0.00167 0.02705 0.00174 0.00017 0.09519 81 2S -0.00061 0.01045 0.00099 0.00012 0.06131 82 9 H 1S -0.00175 0.02875 0.05094 0.02766 0.01915 83 2S -0.00090 0.01354 0.03189 0.01750 0.01198 84 10 H 1S 0.00000 -0.00010 -0.00006 -0.00035 0.00000 85 2S 0.00011 -0.00185 -0.00092 -0.00552 -0.00001 86 11 H 1S 0.00000 -0.00012 0.00000 -0.00021 -0.00028 87 2S 0.00012 -0.00205 -0.00003 -0.00292 -0.00468 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 -0.00003 0.00000 -0.00003 0.00009 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00011 0.00006 0.00030 0.00000 92 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S 0.00000 0.00000 0.00002 0.00000 0.00000 98 3PX 0.00000 0.00002 0.00007 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.29707 37 3PX 0.00000 0.08873 38 3PY 0.00000 0.00000 0.08266 39 3PZ 0.00000 0.00000 0.00000 0.08868 40 4XX -0.00154 0.00000 0.00000 0.00000 0.00125 41 4YY -0.00290 0.00000 0.00000 0.00000 -0.00003 42 4ZZ 0.00043 0.00000 0.00000 0.00000 -0.00021 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 0.00029 0.00000 -0.00129 -0.00016 0.00000 47 2S 0.00074 0.00000 0.01662 0.00201 -0.00024 48 2PX 0.00000 0.00049 0.00000 0.00000 0.00000 49 2PY 0.02815 0.00000 0.02649 0.00537 -0.00066 50 2PZ 0.00335 0.00000 0.00550 -0.00219 -0.00001 51 3S -0.01440 0.00000 0.02303 0.00338 -0.00092 52 3PX 0.00000 -0.00214 0.00000 0.00000 0.00000 53 3PY 0.02303 0.00000 0.00982 0.00443 -0.00148 54 3PZ 0.00338 0.00000 0.00443 -0.00393 -0.00006 55 4XX -0.00092 0.00000 -0.00148 -0.00006 0.00001 56 4YY 0.00329 0.00000 0.00123 0.00063 0.00001 57 4ZZ -0.00088 0.00000 -0.00077 -0.00029 0.00000 58 4XY 0.00000 0.00068 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00004 0.00000 0.00000 0.00000 60 4YZ 0.00026 0.00000 0.00017 0.00034 -0.00002 61 5 C 1S 0.00003 0.00002 0.00013 0.00000 0.00000 62 2S -0.00055 -0.00022 -0.00197 0.00000 0.00000 63 2PX -0.00110 -0.00034 -0.00303 0.00000 0.00000 64 2PY -0.00257 0.00041 -0.00242 -0.00011 -0.00001 65 2PZ -0.00002 0.00008 0.00002 -0.00045 0.00000 66 3S 0.00185 0.00098 -0.00668 0.00007 -0.00009 67 3PX -0.00324 -0.00048 -0.00647 -0.00002 0.00011 68 3PY -0.00424 0.00230 -0.00308 -0.00030 -0.00021 69 3PZ -0.00008 0.00013 0.00006 -0.00134 0.00000 70 4XX -0.00010 -0.00002 -0.00014 0.00000 0.00000 71 4YY 0.00012 -0.00003 0.00032 0.00000 0.00000 72 4ZZ 0.00001 0.00002 -0.00001 0.00000 0.00000 73 4XY 0.00016 0.00002 0.00027 0.00001 0.00000 74 4XZ 0.00000 0.00000 0.00001 -0.00001 0.00000 75 4YZ 0.00001 0.00000 0.00001 0.00001 0.00000 76 6 H 1S -0.00186 -0.00182 -0.00134 -0.00012 0.00001 77 2S -0.00470 -0.00477 -0.00373 -0.00038 -0.00012 78 7 H 1S -0.00252 -0.00185 -0.00067 -0.00212 -0.00002 79 2S -0.00681 -0.00380 -0.00143 -0.00819 -0.00045 80 8 H 1S 0.03540 0.00086 0.00001 0.06257 -0.00100 81 2S 0.01221 0.00072 0.00005 0.06294 -0.00257 82 9 H 1S 0.03255 0.03318 0.01776 0.01178 0.00146 83 2S 0.00782 0.03315 0.01766 0.01124 0.00208 84 10 H 1S -0.00184 -0.00043 -0.00252 0.00000 0.00001 85 2S -0.00524 -0.00177 -0.00893 -0.00001 0.00024 86 11 H 1S -0.00252 -0.00008 -0.00236 -0.00212 0.00000 87 2S -0.00766 -0.00017 -0.00606 -0.00873 -0.00011 88 12 H 1S 0.00001 0.00017 0.00002 -0.00013 0.00000 89 2S -0.00023 0.00041 0.00034 -0.00004 0.00000 90 13 H 1S 0.00009 -0.00003 0.00020 0.00001 0.00000 91 2S 0.00107 -0.00023 0.00222 0.00004 0.00000 92 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00001 0.00002 0.00000 0.00000 0.00000 94 2PX 0.00004 0.00007 -0.00002 0.00001 0.00000 95 2PY 0.00002 0.00007 0.00000 0.00000 0.00000 96 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 97 3S 0.00008 0.00051 0.00001 0.00001 0.00000 98 3PX 0.00053 0.00088 -0.00010 0.00007 0.00000 99 3PY 0.00026 0.00073 0.00009 0.00001 0.00000 100 3PZ -0.00002 -0.00007 0.00001 0.00002 0.00000 101 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 102 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00124 42 4ZZ -0.00019 0.00187 43 4XY 0.00000 0.00000 0.00119 44 4XZ 0.00000 0.00000 0.00000 0.00063 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00055 46 4 C 1S -0.00010 0.00000 0.00000 0.00000 -0.00002 47 2S 0.00223 -0.00022 0.00000 0.00000 0.00043 48 2PX 0.00000 0.00000 0.00103 0.00004 0.00000 49 2PY 0.00143 -0.00044 0.00000 0.00000 0.00096 50 2PZ 0.00088 0.00002 0.00000 0.00000 0.00034 51 3S 0.00329 -0.00088 0.00000 0.00000 0.00026 52 3PX 0.00000 0.00000 0.00068 0.00004 0.00000 53 3PY 0.00123 -0.00077 0.00000 0.00000 0.00017 54 3PZ 0.00063 -0.00029 0.00000 0.00000 0.00034 55 4XX 0.00001 0.00000 0.00000 0.00000 -0.00002 56 4YY 0.00000 -0.00006 0.00000 0.00000 -0.00003 57 4ZZ -0.00006 0.00002 0.00000 0.00000 -0.00001 58 4XY 0.00000 0.00000 -0.00012 0.00002 0.00000 59 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 60 4YZ -0.00003 -0.00001 0.00000 0.00000 -0.00002 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00001 0.00000 0.00002 0.00000 0.00000 63 2PX 0.00003 0.00000 0.00007 0.00000 0.00000 64 2PY 0.00004 0.00000 0.00005 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00021 -0.00004 0.00008 0.00000 -0.00001 67 3PX 0.00002 -0.00004 0.00016 0.00000 -0.00001 68 3PY 0.00023 0.00004 0.00006 0.00000 0.00000 69 3PZ -0.00001 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 H 1S 0.00002 0.00000 0.00003 0.00001 0.00000 77 2S 0.00040 -0.00014 0.00007 0.00004 0.00001 78 7 H 1S 0.00000 0.00003 0.00001 0.00005 0.00001 79 2S -0.00001 0.00061 0.00004 0.00022 0.00002 80 8 H 1S -0.00099 0.00752 0.00000 0.00031 0.00004 81 2S -0.00242 0.00675 0.00000 0.00008 0.00001 82 9 H 1S -0.00021 -0.00069 0.00265 0.00158 0.00086 83 2S 0.00007 -0.00151 0.00055 0.00033 0.00018 84 10 H 1S 0.00004 0.00000 0.00003 0.00000 0.00000 85 2S 0.00012 -0.00019 0.00015 0.00000 0.00000 86 11 H 1S -0.00001 0.00005 0.00000 0.00000 0.00007 87 2S -0.00042 0.00077 0.00001 0.00000 0.00024 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S -0.00005 0.00003 -0.00001 0.00000 -0.00001 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 92 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05116 47 2S -0.01175 0.30404 48 2PX 0.00000 0.00000 0.39111 49 2PY 0.00000 0.00000 0.00000 0.38457 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.40368 51 3S -0.03435 0.23154 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.10207 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.09933 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.10658 55 4XX -0.00132 -0.00207 0.00000 0.00000 0.00000 56 4YY -0.00121 -0.00411 0.00000 0.00000 0.00000 57 4ZZ -0.00142 -0.00014 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00015 -0.00100 -0.00012 -0.00007 62 2S -0.00015 0.00409 0.02078 0.00261 0.00144 63 2PX -0.00098 0.01966 0.05504 0.01122 0.00457 64 2PY -0.00012 0.00254 0.00778 -0.00041 0.00052 65 2PZ -0.00006 0.00126 0.00444 0.00067 -0.00064 66 3S 0.00036 0.00175 0.01972 0.00153 0.00183 67 3PX -0.00104 0.01348 0.01907 0.00853 0.00264 68 3PY -0.00015 0.00217 0.00233 -0.00020 0.00004 69 3PZ -0.00009 0.00122 0.00270 0.00045 -0.00158 70 4XX -0.00008 0.00184 0.00040 0.00078 0.00045 71 4YY 0.00000 -0.00021 -0.00051 0.00000 0.00002 72 4ZZ 0.00000 -0.00023 -0.00042 -0.00006 0.00003 73 4XY -0.00003 0.00051 0.00113 0.00025 0.00012 74 4XZ -0.00001 0.00022 0.00041 0.00009 0.00059 75 4YZ 0.00000 0.00003 0.00011 0.00000 0.00008 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00011 0.00006 0.00030 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 -0.00003 0.00000 -0.00003 0.00009 80 8 H 1S 0.00000 -0.00012 0.00000 -0.00021 -0.00028 81 2S 0.00012 -0.00205 -0.00003 -0.00292 -0.00468 82 9 H 1S 0.00000 -0.00010 -0.00006 -0.00035 0.00000 83 2S 0.00011 -0.00185 -0.00092 -0.00552 -0.00001 84 10 H 1S -0.00175 0.02875 0.05093 0.02766 0.01915 85 2S -0.00090 0.01354 0.03189 0.01749 0.01199 86 11 H 1S -0.00167 0.02705 0.00174 0.00017 0.09519 87 2S -0.00061 0.01045 0.00099 0.00012 0.06131 88 12 H 1S 0.00000 -0.00011 -0.00015 -0.00007 -0.00023 89 2S 0.00011 -0.00189 -0.00222 -0.00072 -0.00400 90 13 H 1S 0.00000 -0.00009 -0.00025 -0.00014 -0.00001 91 2S 0.00010 -0.00176 -0.00371 -0.00209 -0.00017 92 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S 0.00000 0.00000 0.00002 0.00000 0.00000 98 3PX 0.00000 0.00002 0.00007 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.29707 52 3PX 0.00000 0.08873 53 3PY 0.00000 0.00000 0.08266 54 3PZ 0.00000 0.00000 0.00000 0.08867 55 4XX -0.00154 0.00000 0.00000 0.00000 0.00125 56 4YY -0.00290 0.00000 0.00000 0.00000 -0.00003 57 4ZZ 0.00043 0.00000 0.00000 0.00000 -0.00021 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 0.00037 -0.00104 -0.00007 -0.00010 -0.00008 62 2S 0.00051 0.01528 0.00141 0.00135 0.00184 63 2PX 0.02867 0.02289 0.00743 0.00328 0.00084 64 2PY 0.00288 0.00216 -0.00048 0.00020 0.00090 65 2PZ 0.00218 0.00314 0.00038 -0.00239 0.00050 66 3S -0.02369 0.00130 -0.00196 0.00123 0.00299 67 3PX 0.02090 0.00606 0.00705 0.00227 0.00073 68 3PY 0.00055 -0.00153 0.00186 -0.00016 0.00060 69 3PZ 0.00194 0.00216 0.00029 -0.00386 0.00038 70 4XX 0.00306 0.00051 0.00059 0.00038 0.00006 71 4YY -0.00076 -0.00083 -0.00020 0.00000 0.00000 72 4ZZ -0.00100 -0.00071 -0.00013 -0.00020 -0.00006 73 4XY 0.00030 0.00020 0.00030 0.00004 -0.00005 74 4XZ 0.00013 0.00007 0.00002 0.00046 -0.00003 75 4YZ 0.00002 0.00002 0.00000 0.00007 -0.00001 76 6 H 1S 0.00009 -0.00003 0.00020 0.00001 0.00000 77 2S 0.00107 -0.00023 0.00222 0.00004 0.00000 78 7 H 1S 0.00001 0.00017 0.00002 -0.00013 0.00000 79 2S -0.00023 0.00041 0.00034 -0.00004 0.00000 80 8 H 1S -0.00252 -0.00008 -0.00236 -0.00212 0.00000 81 2S -0.00766 -0.00017 -0.00606 -0.00873 -0.00011 82 9 H 1S -0.00184 -0.00043 -0.00252 0.00000 0.00001 83 2S -0.00524 -0.00177 -0.00893 -0.00001 0.00024 84 10 H 1S 0.03255 0.03318 0.01776 0.01178 0.00146 85 2S 0.00782 0.03315 0.01765 0.01124 0.00208 86 11 H 1S 0.03540 0.00086 0.00001 0.06257 -0.00100 87 2S 0.01221 0.00072 0.00005 0.06293 -0.00257 88 12 H 1S -0.00252 -0.00185 -0.00067 -0.00212 -0.00002 89 2S -0.00681 -0.00380 -0.00143 -0.00819 -0.00045 90 13 H 1S -0.00186 -0.00182 -0.00134 -0.00012 0.00001 91 2S -0.00470 -0.00477 -0.00373 -0.00038 -0.00012 92 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00001 0.00002 0.00000 0.00000 0.00000 94 2PX 0.00004 0.00007 -0.00002 0.00001 0.00000 95 2PY 0.00002 0.00007 0.00000 0.00000 0.00000 96 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 97 3S 0.00008 0.00051 0.00001 0.00001 0.00000 98 3PX 0.00053 0.00088 -0.00010 0.00007 0.00000 99 3PY 0.00026 0.00073 0.00009 0.00001 0.00000 100 3PZ -0.00002 -0.00007 0.00001 0.00002 0.00000 101 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 102 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00124 57 4ZZ -0.00019 0.00187 58 4XY 0.00000 0.00000 0.00119 59 4XZ 0.00000 0.00000 0.00000 0.00063 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00055 61 5 C 1S 0.00000 0.00000 -0.00003 -0.00001 0.00000 62 2S -0.00021 -0.00025 0.00058 0.00023 0.00003 63 2PX -0.00049 -0.00054 0.00107 0.00052 0.00011 64 2PY 0.00000 -0.00007 0.00020 0.00008 0.00000 65 2PZ 0.00000 0.00003 0.00007 0.00053 0.00008 66 3S -0.00077 -0.00088 0.00028 0.00010 0.00001 67 3PX -0.00066 -0.00093 0.00019 0.00008 0.00004 68 3PY -0.00037 0.00002 0.00030 0.00002 0.00001 69 3PZ -0.00002 -0.00019 0.00002 0.00045 0.00007 70 4XX -0.00003 -0.00003 -0.00005 -0.00004 0.00001 71 4YY 0.00001 -0.00001 0.00000 -0.00001 0.00000 72 4ZZ 0.00000 0.00002 0.00001 -0.00001 0.00000 73 4XY 0.00000 -0.00002 -0.00002 0.00001 0.00000 74 4XZ -0.00002 -0.00001 0.00001 -0.00004 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S -0.00005 0.00003 -0.00001 0.00000 -0.00001 80 8 H 1S -0.00001 0.00005 0.00000 0.00000 0.00007 81 2S -0.00042 0.00077 0.00001 0.00000 0.00024 82 9 H 1S 0.00004 0.00000 0.00003 0.00000 0.00000 83 2S 0.00012 -0.00019 0.00015 0.00000 0.00000 84 10 H 1S -0.00021 -0.00069 0.00265 0.00158 0.00086 85 2S 0.00007 -0.00151 0.00055 0.00033 0.00018 86 11 H 1S -0.00099 0.00752 0.00000 0.00031 0.00004 87 2S -0.00242 0.00675 0.00000 0.00008 0.00001 88 12 H 1S 0.00000 0.00003 0.00001 0.00005 0.00001 89 2S -0.00001 0.00061 0.00004 0.00022 0.00002 90 13 H 1S 0.00002 0.00000 0.00003 0.00001 0.00000 91 2S 0.00040 -0.00014 0.00007 0.00004 0.00001 92 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05201 62 2S -0.01176 0.30421 63 2PX 0.00000 0.00000 0.39330 64 2PY 0.00000 0.00000 0.00000 0.40185 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.40112 66 3S -0.03763 0.25169 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.10071 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.11500 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.11211 70 4XX -0.00119 -0.00465 0.00000 0.00000 0.00000 71 4YY -0.00137 -0.00159 0.00000 0.00000 0.00000 72 4ZZ -0.00147 0.00061 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00011 0.00002 0.00042 -0.00002 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00012 0.00000 0.00034 -0.00008 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 -0.00007 -0.00015 0.00001 0.00015 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00009 0.00024 0.00014 0.00000 84 10 H 1S 0.00000 -0.00011 -0.00043 0.00000 0.00000 85 2S 0.00011 -0.00185 -0.00641 -0.00002 -0.00007 86 11 H 1S 0.00000 -0.00013 -0.00024 -0.00001 -0.00025 87 2S 0.00013 -0.00228 -0.00310 -0.00035 -0.00384 88 12 H 1S -0.00165 0.02678 0.00011 0.00920 0.08621 89 2S -0.00041 0.00882 0.00000 0.00611 0.05258 90 13 H 1S -0.00176 0.02883 0.01107 0.05394 0.03205 91 2S -0.00062 0.01092 0.00583 0.03386 0.01787 92 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 -0.00001 -0.00004 -0.00001 0.00000 94 2PX 0.00000 -0.00003 -0.00011 -0.00006 0.00000 95 2PY 0.00000 -0.00003 -0.00015 -0.00006 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 97 3S 0.00000 -0.00005 -0.00129 0.00030 0.00001 98 3PX 0.00003 -0.00071 -0.00225 -0.00072 0.00000 99 3PY 0.00006 -0.00147 -0.00381 -0.00099 -0.00004 100 3PZ 0.00000 -0.00001 -0.00004 -0.00003 -0.00060 101 4XX 0.00000 -0.00001 0.00001 -0.00001 0.00000 102 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 103 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00001 0.00001 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 0.42386 67 3PX 0.00000 0.08539 68 3PY 0.00000 0.00000 0.11589 69 3PZ 0.00000 0.00000 0.00000 0.09931 70 4XX -0.00448 0.00000 0.00000 0.00000 0.00121 71 4YY -0.00076 0.00000 0.00000 0.00000 -0.00002 72 4ZZ 0.00087 0.00000 0.00000 0.00000 -0.00019 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 H 1S 0.00011 0.00001 0.00022 -0.00001 0.00000 77 2S 0.00236 0.00016 0.00353 -0.00015 0.00000 78 7 H 1S 0.00002 0.00000 0.00009 0.00002 0.00000 79 2S 0.00140 0.00004 0.00235 0.00009 0.00000 80 8 H 1S -0.00013 -0.00006 0.00030 -0.00013 0.00000 81 2S -0.00073 -0.00035 0.00146 0.00015 -0.00002 82 9 H 1S 0.00008 0.00020 0.00000 0.00000 0.00000 83 2S 0.00088 0.00207 0.00032 0.00000 0.00000 84 10 H 1S -0.00128 -0.00298 -0.00003 -0.00003 0.00007 85 2S -0.00206 -0.01024 -0.00012 -0.00017 0.00039 86 11 H 1S -0.00212 -0.00227 0.00017 -0.00196 0.00000 87 2S -0.00710 -0.00559 0.00005 -0.00760 -0.00026 88 12 H 1S 0.03426 -0.00014 0.00489 0.06028 -0.00099 89 2S 0.00045 -0.00021 0.00571 0.05827 -0.00217 90 13 H 1S 0.03520 0.00664 0.03567 0.02202 -0.00084 91 2S -0.00286 0.00522 0.03760 0.01818 -0.00127 92 14 O 1S 0.00001 0.00001 -0.00001 0.00000 0.00000 93 2S -0.00035 -0.00001 -0.00003 -0.00001 0.00000 94 2PX -0.00192 -0.00073 -0.00213 0.00000 0.00001 95 2PY -0.00398 -0.00193 -0.00100 -0.00009 0.00001 96 2PZ -0.00003 0.00003 -0.00005 -0.00066 0.00000 97 3S 0.00070 -0.00151 0.00241 0.00002 0.00002 98 3PX -0.00708 -0.00259 -0.00523 0.00003 0.00032 99 3PY -0.02004 -0.00833 -0.00123 -0.00034 0.00019 100 3PZ -0.00018 0.00006 -0.00017 -0.00333 0.00001 101 4XX -0.00031 0.00003 -0.00030 0.00000 0.00000 102 4YY 0.00006 0.00005 -0.00001 0.00000 0.00000 103 4ZZ 0.00003 0.00000 0.00000 0.00000 0.00000 104 4XY -0.00022 0.00006 -0.00002 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 -0.00006 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 71 72 73 74 75 71 4YY 0.00090 72 4ZZ -0.00009 0.00151 73 4XY 0.00000 0.00000 0.00126 74 4XZ 0.00000 0.00000 0.00000 0.00053 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00081 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S -0.00001 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S -0.00003 0.00001 0.00000 0.00000 0.00001 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S -0.00003 0.00004 -0.00002 -0.00001 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00007 -0.00018 0.00002 0.00002 0.00000 86 11 H 1S 0.00000 0.00003 0.00000 0.00007 0.00001 87 2S -0.00012 0.00060 -0.00004 0.00028 0.00005 88 12 H 1S -0.00083 0.00619 0.00001 0.00007 0.00115 89 2S -0.00164 0.00532 0.00000 0.00002 0.00026 90 13 H 1S 0.00177 0.00002 0.00117 0.00071 0.00260 91 2S 0.00216 -0.00009 0.00023 0.00014 0.00049 92 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S 0.00002 -0.00001 -0.00004 0.00000 0.00000 98 3PX -0.00009 -0.00001 0.00005 0.00000 0.00000 99 3PY -0.00001 0.00001 -0.00001 0.00000 0.00000 100 3PZ 0.00001 0.00000 0.00000 0.00005 0.00006 101 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 H 1S 0.21134 77 2S 0.10016 0.12598 78 7 H 1S -0.00038 -0.00492 0.21070 79 2S -0.00591 -0.01260 0.10330 0.13314 80 8 H 1S -0.00001 -0.00083 0.00000 0.00039 0.21394 81 2S -0.00090 -0.00375 0.00037 0.00410 0.11149 82 9 H 1S 0.00000 0.00012 -0.00002 -0.00103 -0.00048 83 2S 0.00017 0.00121 -0.00097 -0.00495 -0.00672 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 85 2S 0.00000 -0.00013 0.00000 -0.00006 -0.00081 86 11 H 1S 0.00000 0.00000 0.00000 0.00016 0.00000 87 2S 0.00000 -0.00010 0.00015 0.00207 0.00040 88 12 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 89 2S -0.00001 -0.00037 0.00000 0.00010 0.00016 90 13 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 91 2S 0.00000 -0.00007 -0.00001 -0.00037 0.00000 92 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00005 0.00000 0.00006 0.00000 94 2PX 0.00000 -0.00019 0.00000 0.00002 0.00000 95 2PY 0.00000 0.00040 0.00000 0.00020 0.00000 96 2PZ 0.00000 -0.00008 0.00000 -0.00024 0.00000 97 3S -0.00005 0.00023 -0.00003 -0.00027 0.00000 98 3PX -0.00008 -0.00101 -0.00003 -0.00019 0.00000 99 3PY -0.00014 0.00262 0.00002 0.00151 0.00000 100 3PZ -0.00008 -0.00052 -0.00019 -0.00157 0.00000 101 4XX 0.00000 -0.00004 0.00000 0.00001 0.00000 102 4YY 0.00000 0.00002 0.00000 0.00001 0.00000 103 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 104 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 105 4XZ 0.00000 -0.00001 0.00000 -0.00002 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2S 0.15189 82 9 H 1S -0.00740 0.21413 83 2S -0.02042 0.10932 0.14366 84 10 H 1S -0.00088 0.00000 0.00004 0.21413 85 2S -0.00409 0.00004 0.00066 0.10933 0.14366 86 11 H 1S 0.00040 -0.00001 -0.00081 -0.00048 -0.00672 87 2S 0.00451 -0.00088 -0.00409 -0.00740 -0.02042 88 12 H 1S 0.00015 0.00000 0.00000 -0.00002 -0.00097 89 2S 0.00207 0.00000 -0.00006 -0.00103 -0.00494 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00017 91 2S -0.00010 0.00000 -0.00013 0.00012 0.00121 92 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S -0.00006 0.00000 0.00000 0.00000 0.00000 98 3PX -0.00001 0.00000 -0.00004 0.00000 -0.00004 99 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00001 100 3PZ 0.00003 0.00000 0.00000 0.00000 0.00000 101 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 11 H 1S 0.21394 87 2S 0.11149 0.15189 88 12 H 1S 0.00000 0.00037 0.21070 89 2S 0.00039 0.00410 0.10329 0.13312 90 13 H 1S -0.00001 -0.00090 -0.00038 -0.00591 0.21135 91 2S -0.00083 -0.00375 -0.00492 -0.01260 0.10017 92 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00006 0.00000 94 2PX 0.00000 0.00000 0.00000 0.00002 0.00000 95 2PY 0.00000 0.00000 0.00000 0.00020 0.00000 96 2PZ 0.00000 0.00000 0.00000 -0.00024 0.00000 97 3S 0.00000 -0.00006 -0.00003 -0.00027 -0.00005 98 3PX 0.00000 -0.00001 -0.00003 -0.00019 -0.00008 99 3PY 0.00000 0.00000 0.00002 0.00151 -0.00014 100 3PZ 0.00000 0.00003 -0.00019 -0.00157 -0.00008 101 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 102 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 103 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 2S 0.12599 92 14 O 1S 0.00000 2.07860 93 2S 0.00005 -0.04262 0.50388 94 2PX -0.00019 0.00000 0.00000 0.61199 95 2PY 0.00040 0.00000 0.00000 0.00000 0.82507 96 2PZ -0.00008 0.00000 0.00000 0.00000 0.00000 97 3S 0.00023 -0.04032 0.44996 0.00000 0.00000 98 3PX -0.00101 0.00000 0.00000 0.16282 0.00000 99 3PY 0.00262 0.00000 0.00000 0.00000 0.28268 100 3PZ -0.00053 0.00000 0.00000 0.00000 0.00000 101 4XX -0.00004 -0.00034 -0.00606 0.00000 0.00000 102 4YY 0.00002 -0.00038 -0.00644 0.00000 0.00000 103 4ZZ 0.00000 -0.00047 -0.00345 0.00000 0.00000 104 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 105 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 2PZ 0.55388 97 3S 0.00000 0.74819 98 3PX 0.00000 0.00000 0.17469 99 3PY 0.00000 0.00000 0.00000 0.38779 100 3PZ 0.17688 0.00000 0.00000 0.00000 0.22517 101 4XX 0.00000 -0.01751 0.00000 0.00000 0.00000 102 4YY 0.00000 -0.00857 0.00000 0.00000 0.00000 103 4ZZ 0.00000 -0.00404 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4XX 0.00330 102 4YY -0.00003 0.00053 103 4ZZ -0.00006 0.00013 0.00032 104 4XY 0.00000 0.00000 0.00000 0.00171 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00216 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 106 4YZ 0.00000 Gross orbital populations: 1 1 1 C 1S 1.99235 2 2S 0.73536 3 2PX 0.75057 4 2PY 0.72433 5 2PZ 0.45249 6 3S 0.40687 7 3PX 0.03231 8 3PY 0.14786 9 3PZ 0.27431 10 4XX 0.01408 11 4YY -0.00850 12 4ZZ -0.02634 13 4XY 0.04197 14 4XZ 0.01612 15 4YZ 0.00381 16 2 C 1S 1.99216 17 2S 0.67986 18 2PX 0.69627 19 2PY 0.71163 20 2PZ 0.71447 21 3S 0.61416 22 3PX 0.25938 23 3PY 0.29799 24 3PZ 0.35912 25 4XX -0.00535 26 4YY 0.00116 27 4ZZ 0.00768 28 4XY 0.01066 29 4XZ 0.00433 30 4YZ 0.00640 31 3 C 1S 1.99211 32 2S 0.67850 33 2PX 0.69889 34 2PY 0.68758 35 2PZ 0.71544 36 3S 0.60611 37 3PX 0.28115 38 3PY 0.26566 39 3PZ 0.33118 40 4XX 0.00153 41 4YY -0.00333 42 4ZZ 0.00787 43 4XY 0.00953 44 4XZ 0.00522 45 4YZ 0.00471 46 4 C 1S 1.99211 47 2S 0.67850 48 2PX 0.69890 49 2PY 0.68758 50 2PZ 0.71544 51 3S 0.60611 52 3PX 0.28114 53 3PY 0.26567 54 3PZ 0.33118 55 4XX 0.00152 56 4YY -0.00333 57 4ZZ 0.00787 58 4XY 0.00953 59 4XZ 0.00522 60 4YZ 0.00471 61 5 C 1S 1.99216 62 2S 0.67986 63 2PX 0.69627 64 2PY 0.71164 65 2PZ 0.71447 66 3S 0.61416 67 3PX 0.25937 68 3PY 0.29799 69 3PZ 0.35912 70 4XX -0.00535 71 4YY 0.00116 72 4ZZ 0.00768 73 4XY 0.01066 74 4XZ 0.00433 75 4YZ 0.00640 76 6 H 1S 0.52349 77 2S 0.30525 78 7 H 1S 0.52094 79 2S 0.30752 80 8 H 1S 0.52982 81 2S 0.32483 82 9 H 1S 0.52989 83 2S 0.32465 84 10 H 1S 0.52989 85 2S 0.32466 86 11 H 1S 0.52982 87 2S 0.32484 88 12 H 1S 0.52094 89 2S 0.30750 90 13 H 1S 0.52349 91 2S 0.30526 92 14 O 1S 1.99245 93 2S 0.90731 94 2PX 0.93347 95 2PY 1.13565 96 2PZ 0.79881 97 3S 1.04293 98 3PX 0.43569 99 3PY 0.67828 100 3PZ 0.52758 101 4XX -0.00021 102 4YY -0.01577 103 4ZZ -0.00878 104 4XY 0.00724 105 4XZ 0.01084 106 4YZ 0.00004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.480972 0.338029 -0.043053 -0.043048 0.338036 -0.022340 2 C 0.338029 5.314745 0.326094 -0.047468 -0.179357 0.356783 3 C -0.043053 0.326094 5.055875 0.365547 -0.047467 -0.026565 4 C -0.043048 -0.047468 0.365547 5.055878 0.326076 0.003840 5 C 0.338036 -0.179357 -0.047467 0.326076 5.314737 0.006759 6 H -0.022340 0.356783 -0.026565 0.003840 0.006759 0.537647 7 H -0.024789 0.358608 -0.036147 0.000545 0.004398 -0.023809 8 H -0.002699 -0.035887 0.377214 -0.039284 0.000393 -0.005489 9 H 0.002998 -0.025297 0.371242 -0.029039 0.003999 0.001501 10 H 0.002998 0.003999 -0.029043 0.371242 -0.025297 -0.000134 11 H -0.002701 0.000393 -0.039285 0.377215 -0.035884 -0.000105 12 H -0.024793 0.004397 0.000544 -0.036155 0.358647 -0.000400 13 H -0.022337 0.006759 0.003841 -0.026559 0.356762 -0.000070 14 O 0.580329 -0.071895 0.003357 0.003357 -0.071895 0.001115 7 8 9 10 11 12 1 C -0.024789 -0.002699 0.002998 0.002998 -0.002701 -0.024793 2 C 0.358608 -0.035887 -0.025297 0.003999 0.000393 0.004397 3 C -0.036147 0.377214 0.371242 -0.029043 -0.039285 0.000544 4 C 0.000545 -0.039284 -0.029039 0.371242 0.377215 -0.036155 5 C 0.004398 0.000393 0.003999 -0.025297 -0.035884 0.358647 6 H -0.023809 -0.005489 0.001501 -0.000134 -0.000105 -0.000400 7 H 0.550438 0.004854 -0.006959 -0.000064 0.002377 0.000102 8 H 0.004854 0.588816 -0.035015 -0.005802 0.005311 0.002378 9 H -0.006959 -0.035015 0.576437 0.000736 -0.005802 -0.000064 10 H -0.000064 -0.005802 0.000736 0.576439 -0.035013 -0.006956 11 H 0.002377 0.005311 -0.005802 -0.035013 0.588817 0.004853 12 H 0.000102 0.002378 -0.000064 -0.006956 0.004853 0.550396 13 H -0.000400 -0.000105 -0.000134 0.001500 -0.005488 -0.023810 14 O -0.000699 -0.000037 -0.000056 -0.000056 -0.000037 -0.000704 13 14 1 C -0.022337 0.580329 2 C 0.006759 -0.071895 3 C 0.003841 0.003357 4 C -0.026559 0.003357 5 C 0.356762 -0.071895 6 H -0.000070 0.001115 7 H -0.000400 -0.000699 8 H -0.000105 -0.000037 9 H -0.000134 -0.000056 10 H 0.001500 -0.000056 11 H -0.005488 -0.000037 12 H -0.023810 -0.000704 13 H 0.537670 0.001119 14 O 0.001119 8.001619 Mulliken atomic charges: 1 1 C 0.442398 2 C -0.349903 3 C -0.282154 4 C -0.282148 5 C -0.349909 6 H 0.171267 7 H 0.171544 8 H 0.145351 9 H 0.145453 10 H 0.145451 11 H 0.145348 12 H 0.171564 13 H 0.171254 14 O -0.445518 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.442398 2 C -0.007092 3 C 0.008651 4 C 0.008652 5 C -0.007091 6 H 0.000000 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 O -0.445518 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.792361 2 C -0.076210 3 C 0.116811 4 C 0.116814 5 C -0.076184 6 H -0.008744 7 H -0.007319 8 H -0.044064 9 H -0.036767 10 H -0.036767 11 H -0.044061 12 H -0.007319 13 H -0.008750 14 O -0.679799 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.792361 2 C -0.092273 3 C 0.035980 4 C 0.035986 5 C -0.092253 6 H 0.000000 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 O -0.679799 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 548.7046 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8945 Y= 0.0000 Z= -0.0003 Tot= 2.8945 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9992 YY= -34.7614 ZZ= -34.7539 XY= 0.0000 XZ= -0.0006 YZ= -0.2263 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1610 YY= 3.0767 ZZ= 3.0843 XY= 0.0000 XZ= -0.0006 YZ= -0.2263 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.9375 YYY= 0.0001 ZZZ= 0.0007 XYY= 3.2860 XXY= 0.0002 XXZ= -0.0008 XZZ= 2.8574 YZZ= -0.0002 YYZ= 0.0006 XYZ= 0.8346 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.2393 YYYY= -238.6100 ZZZZ= -65.0923 XXXY= -0.0002 XXXZ= -0.0011 YYYX= -0.0001 YYYZ= 1.3062 ZZZX= 0.0009 ZZZY= -1.4254 XXYY= -105.1430 XXZZ= -74.9758 YYZZ= -48.8970 XXYZ= -1.0102 YYXZ= 0.0004 ZZXY= 0.0001 N-N= 2.345977288900D+02 E-N=-1.098280150717D+03 KE= 2.680164907016D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.13419 29.02632 2 (A)--O -10.27111 15.88652 3 (A)--O -10.19377 15.88234 4 (A)--O -10.19357 15.88733 5 (A)--O -10.19160 15.88401 6 (A)--O -10.19159 15.88384 7 (A)--O -1.03416 2.66852 8 (A)--O -0.83665 1.36753 9 (A)--O -0.72656 1.40280 10 (A)--O -0.68508 1.53815 11 (A)--O -0.58854 1.30103 12 (A)--O -0.53034 1.37236 13 (A)--O -0.49108 0.91781 14 (A)--O -0.46442 1.83216 15 (A)--O -0.42889 0.98588 16 (A)--O -0.41855 1.32199 17 (A)--O -0.40079 1.37868 18 (A)--O -0.38732 1.83268 19 (A)--O -0.35806 1.29767 20 (A)--O -0.34880 1.28906 21 (A)--O -0.33721 1.10934 22 (A)--O -0.33537 1.72617 23 (A)--O -0.23590 2.21605 24 (A)--V -0.01468 1.74122 25 (A)--V 0.08091 0.87938 26 (A)--V 0.11686 0.96442 27 (A)--V 0.13638 0.97047 28 (A)--V 0.14608 1.23453 29 (A)--V 0.15959 1.23643 30 (A)--V 0.15988 0.99743 31 (A)--V 0.17363 1.42817 32 (A)--V 0.19382 1.33567 33 (A)--V 0.19966 1.02861 34 (A)--V 0.21926 1.26617 35 (A)--V 0.25201 1.91591 36 (A)--V 0.26031 1.58934 37 (A)--V 0.32022 1.59282 38 (A)--V 0.33496 1.96228 39 (A)--V 0.50677 1.85173 40 (A)--V 0.53416 1.69967 41 (A)--V 0.54563 1.78241 42 (A)--V 0.56631 1.94772 43 (A)--V 0.59354 2.19830 44 (A)--V 0.60473 2.38947 45 (A)--V 0.63501 2.50511 46 (A)--V 0.64702 2.47959 47 (A)--V 0.65327 2.30834 48 (A)--V 0.68090 2.54476 49 (A)--V 0.70008 3.27119 50 (A)--V 0.73530 1.93970 51 (A)--V 0.78403 2.25012 52 (A)--V 0.79824 2.34349 53 (A)--V 0.82611 2.45902 54 (A)--V 0.83809 2.70311 55 (A)--V 0.85818 2.51196 56 (A)--V 0.87538 2.60163 57 (A)--V 0.89580 2.65829 58 (A)--V 0.91237 2.52626 59 (A)--V 0.93824 2.74280 60 (A)--V 0.93886 2.61223 61 (A)--V 0.94114 2.63670 62 (A)--V 0.99206 2.85647 63 (A)--V 1.05142 2.03191 64 (A)--V 1.08815 2.68036 65 (A)--V 1.10586 3.03987 66 (A)--V 1.17264 2.36051 67 (A)--V 1.32522 2.55601 68 (A)--V 1.42001 2.49784 69 (A)--V 1.42172 2.44355 70 (A)--V 1.51979 2.71662 71 (A)--V 1.59513 2.77896 72 (A)--V 1.64847 2.81525 73 (A)--V 1.70242 2.88663 74 (A)--V 1.75181 3.22076 75 (A)--V 1.76275 2.91243 76 (A)--V 1.78655 3.20566 77 (A)--V 1.82555 2.94163 78 (A)--V 1.85671 2.97410 79 (A)--V 1.86133 3.12652 80 (A)--V 1.92214 3.18382 81 (A)--V 1.97404 3.38040 82 (A)--V 1.98185 3.28600 83 (A)--V 1.98368 3.40168 84 (A)--V 2.04174 3.49845 85 (A)--V 2.08615 3.62645 86 (A)--V 2.10131 3.42052 87 (A)--V 2.21612 3.57725 88 (A)--V 2.27456 3.53198 89 (A)--V 2.28211 3.67508 90 (A)--V 2.32890 3.72031 91 (A)--V 2.40580 3.89508 92 (A)--V 2.43457 3.85430 93 (A)--V 2.47233 4.13814 94 (A)--V 2.53962 3.97727 95 (A)--V 2.59788 4.24227 96 (A)--V 2.65666 3.96965 97 (A)--V 2.70338 4.25104 98 (A)--V 2.74259 4.52726 99 (A)--V 2.99774 5.19776 100 (A)--V 3.04445 4.58933 101 (A)--V 3.99546 10.26980 102 (A)--V 4.13785 10.25643 103 (A)--V 4.26907 10.35338 104 (A)--V 4.32033 10.80456 105 (A)--V 4.53672 10.46701 106 (A)--V 4.63965 10.81413 Total kinetic energy from orbitals= 2.680164907016D+02 Exact polarizability: 57.145 0.000 52.542 0.001 -0.666 43.116 Approx polarizability: 82.116 0.000 68.610 0.004 -1.341 63.720 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148928 0.000066235 0.000105852 2 6 -0.000057921 -0.000008858 -0.000001670 3 6 0.000050609 0.000111184 0.000005467 4 6 0.000013849 -0.000111373 0.000034824 5 6 -0.000022582 -0.000039461 -0.000055486 6 1 0.000018577 0.000013819 -0.000017939 7 1 0.000004698 0.000013998 0.000008346 8 1 -0.000015597 -0.000001666 0.000008473 9 1 -0.000020686 -0.000006676 -0.000029652 10 1 -0.000033075 0.000010208 -0.000008298 11 1 0.000001999 0.000002365 -0.000017361 12 1 -0.000004918 -0.000015196 0.000005504 13 1 -0.000002406 -0.000015680 0.000019628 14 8 -0.000081477 -0.000018899 -0.000057689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148928 RMS 0.000046484 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000149( 1) 0.000066( 15) 0.000106( 29) 2 C -0.000058( 2) -0.000009( 16) -0.000002( 30) 3 C 0.000051( 3) 0.000111( 17) 0.000005( 31) 4 C 0.000014( 4) -0.000111( 18) 0.000035( 32) 5 C -0.000023( 5) -0.000039( 19) -0.000055( 33) 6 H 0.000019( 6) 0.000014( 20) -0.000018( 34) 7 H 0.000005( 7) 0.000014( 21) 0.000008( 35) 8 H -0.000016( 8) -0.000002( 22) 0.000008( 36) 9 H -0.000021( 9) -0.000007( 23) -0.000030( 37) 10 H -0.000033( 10) 0.000010( 24) -0.000008( 38) 11 H 0.000002( 11) 0.000002( 25) -0.000017( 39) 12 H -0.000005( 12) -0.000015( 26) 0.000006( 40) 13 H -0.000002( 13) -0.000016( 27) 0.000020( 41) 14 O -0.000081( 14) -0.000019( 28) -0.000058( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000148928 RMS 0.000046484 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 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.5977288900 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 234.5977288900 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) = -270.575080808 A.U. after 9 cycles Convg = 0.4587D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 106 NOA= 23 NOB= 23 NVA= 83 NVB= 83 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. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 8.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 50.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13661 -10.27290 -10.19142 -10.19142 -10.19034 Alpha occ. eigenvalues -- -10.19014 -1.03681 -0.83517 -0.72572 -0.68345 Alpha occ. eigenvalues -- -0.58621 -0.53049 -0.48968 -0.46498 -0.42784 Alpha occ. eigenvalues -- -0.41887 -0.40053 -0.38751 -0.35635 -0.34613 Alpha occ. eigenvalues -- -0.33692 -0.33445 -0.23785 Alpha virt. eigenvalues -- -0.01633 0.08349 0.11983 0.13678 0.14783 Alpha virt. eigenvalues -- 0.16081 0.16370 0.17515 0.19640 0.20274 Alpha virt. eigenvalues -- 0.22065 0.25302 0.26183 0.31900 0.33554 Alpha virt. eigenvalues -- 0.50803 0.53642 0.54740 0.56788 0.59379 Alpha virt. eigenvalues -- 0.60690 0.63665 0.64737 0.65380 0.68170 Alpha virt. eigenvalues -- 0.69901 0.73565 0.78474 0.79843 0.82487 Alpha virt. eigenvalues -- 0.83935 0.85966 0.87845 0.89587 0.91498 Alpha virt. eigenvalues -- 0.93854 0.93892 0.94486 0.99101 1.05313 Alpha virt. eigenvalues -- 1.08693 1.10222 1.17278 1.32598 1.41934 Alpha virt. eigenvalues -- 1.42278 1.52024 1.59611 1.64966 1.70217 Alpha virt. eigenvalues -- 1.75184 1.76117 1.78861 1.82386 1.85481 Alpha virt. eigenvalues -- 1.86120 1.92297 1.97540 1.98312 1.98429 Alpha virt. eigenvalues -- 2.04281 2.08764 2.10279 2.21734 2.27370 Alpha virt. eigenvalues -- 2.28270 2.32944 2.40760 2.43692 2.47219 Alpha virt. eigenvalues -- 2.54152 2.59889 2.65528 2.70502 2.74193 Alpha virt. eigenvalues -- 2.99407 3.04328 3.99268 4.13955 4.27018 Alpha virt. eigenvalues -- 4.32083 4.53923 4.63886 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.483233 0.340263 -0.043629 -0.043624 0.340271 -0.022999 2 C 0.340263 5.311295 0.326418 -0.047234 -0.177026 0.356174 3 C -0.043629 0.326418 5.052789 0.365627 -0.047232 -0.026293 4 C -0.043624 -0.047234 0.365627 5.052793 0.326400 0.003854 5 C 0.340271 -0.177026 -0.047232 0.326400 5.311286 0.006780 6 H -0.022999 0.356174 -0.026293 0.003854 0.006780 0.542052 7 H -0.024968 0.358140 -0.035707 0.000551 0.004315 -0.024168 8 H -0.002732 -0.036190 0.378013 -0.039320 0.000365 -0.005501 9 H 0.003006 -0.025411 0.373047 -0.028558 0.003993 0.001485 10 H 0.003006 0.003993 -0.028562 0.373047 -0.025411 -0.000133 11 H -0.002734 0.000364 -0.039321 0.378014 -0.036187 -0.000104 12 H -0.024972 0.004314 0.000549 -0.035715 0.358179 -0.000403 13 H -0.022996 0.006781 0.003855 -0.026287 0.356152 -0.000071 14 O 0.577766 -0.071948 0.003353 0.003353 -0.071947 0.001140 7 8 9 10 11 12 1 C -0.024968 -0.002732 0.003006 0.003006 -0.002734 -0.024972 2 C 0.358140 -0.036190 -0.025411 0.003993 0.000364 0.004314 3 C -0.035707 0.378013 0.373047 -0.028562 -0.039321 0.000549 4 C 0.000551 -0.039320 -0.028558 0.373047 0.378014 -0.035715 5 C 0.004315 0.000365 0.003993 -0.025411 -0.036187 0.358179 6 H -0.024168 -0.005501 0.001485 -0.000133 -0.000104 -0.000403 7 H 0.551505 0.004841 -0.006881 -0.000063 0.002383 0.000105 8 H 0.004841 0.585042 -0.033936 -0.005681 0.005242 0.002383 9 H -0.006881 -0.033936 0.565463 0.000671 -0.005680 -0.000063 10 H -0.000063 -0.005681 0.000671 0.565464 -0.033934 -0.006878 11 H 0.002383 0.005242 -0.005680 -0.033934 0.585042 0.004841 12 H 0.000105 0.002383 -0.000063 -0.006878 0.004841 0.551464 13 H -0.000403 -0.000104 -0.000133 0.001483 -0.005501 -0.024169 14 O -0.000679 -0.000040 -0.000056 -0.000056 -0.000040 -0.000685 13 14 1 C -0.022996 0.577766 2 C 0.006781 -0.071948 3 C 0.003855 0.003353 4 C -0.026287 0.003353 5 C 0.356152 -0.071947 6 H -0.000071 0.001140 7 H -0.000403 -0.000679 8 H -0.000104 -0.000040 9 H -0.000133 -0.000056 10 H 0.001483 -0.000056 11 H -0.005501 -0.000040 12 H -0.024169 -0.000685 13 H 0.542075 0.001144 14 O 0.001144 8.013901 Mulliken atomic charges: 1 1 C 0.441108 2 C -0.349933 3 C -0.282907 4 C -0.282901 5 C -0.349939 6 H 0.168187 7 H 0.171029 8 H 0.147618 9 H 0.153054 10 H 0.153052 11 H 0.147615 12 H 0.171049 13 H 0.168175 14 O -0.455208 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.441108 2 C -0.010717 3 C 0.017765 4 C 0.017766 5 C -0.010716 6 H 0.000000 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 O -0.455208 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.795608 2 C -0.075540 3 C 0.114629 4 C 0.114631 5 C -0.075513 6 H -0.011409 7 H -0.007711 8 H -0.041490 9 H -0.029627 10 H -0.029627 11 H -0.041486 12 H -0.007712 13 H -0.011415 14 O -0.693338 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.795608 2 C -0.094660 3 C 0.043512 4 C 0.043518 5 C -0.094640 6 H 0.000000 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 O -0.693338 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 548.6150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1687 Y= 0.0000 Z= -0.0003 Tot= 3.1687 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9236 YY= -34.7421 ZZ= -34.7283 XY= 0.0000 XZ= -0.0006 YZ= -0.2374 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1256 YY= 3.0559 ZZ= 3.0697 XY= 0.0000 XZ= -0.0006 YZ= -0.2374 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.6421 YYY= 0.0001 ZZZ= 0.0007 XYY= 2.8448 XXY= 0.0002 XXZ= -0.0008 XZZ= 2.6723 YZZ= -0.0002 YYZ= 0.0006 XYZ= 0.8454 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.5629 YYYY= -238.6996 ZZZZ= -64.9765 XXXY= -0.0002 XXXZ= -0.0012 YYYX= -0.0001 YYYZ= 1.1923 ZZZX= 0.0009 ZZZY= -1.3914 XXYY= -104.6353 XXZZ= -74.8067 YYZZ= -48.8963 XXYZ= -1.0454 YYXZ= 0.0004 ZZXY= 0.0002 N-N= 2.345977288900D+02 E-N=-1.098309251373D+03 KE= 2.680182716709D+02 Exact polarizability: 57.022 0.000 52.552 0.001 -0.640 43.086 Approx polarizability: 81.842 0.000 68.647 0.004 -1.311 63.686 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002517662 0.000008205 0.000078512 2 6 0.000177819 -0.000384051 0.000100766 3 6 -0.000276592 -0.000041122 0.000175506 4 6 -0.000279020 0.000037538 -0.000170004 5 6 0.000177494 0.000378541 -0.000155949 6 1 0.000024557 0.000083853 0.000046849 7 1 -0.000031139 0.000001001 -0.000068058 8 1 -0.000020428 0.000055919 -0.000109864 9 1 0.000200249 -0.000179519 0.000113229 10 1 0.000199323 0.000179200 -0.000114353 11 1 -0.000019747 -0.000055426 0.000109396 12 1 -0.000023635 0.000010413 0.000066407 13 1 0.000018062 -0.000091823 -0.000047010 14 8 0.002370719 -0.000002729 -0.000025427 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517662 RMS 0.000552138 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 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.5977288900 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 234.5977288900 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) = -270.570776949 A.U. after 9 cycles Convg = 0.4863D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 106 NOA= 23 NOB= 23 NVA= 83 NVB= 83 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. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.58D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 50.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13179 -10.26933 -10.19720 -10.19700 -10.19180 Alpha occ. eigenvalues -- -10.19180 -1.03153 -0.83820 -0.72746 -0.68670 Alpha occ. eigenvalues -- -0.59087 -0.53025 -0.49261 -0.46405 -0.43001 Alpha occ. eigenvalues -- -0.41834 -0.40101 -0.38693 -0.35975 -0.35147 Alpha occ. eigenvalues -- -0.33991 -0.33374 -0.23394 Alpha virt. eigenvalues -- -0.01306 0.07808 0.11375 0.13554 0.14442 Alpha virt. eigenvalues -- 0.15582 0.15859 0.17217 0.19131 0.19686 Alpha virt. eigenvalues -- 0.21797 0.25102 0.25878 0.32150 0.33442 Alpha virt. eigenvalues -- 0.50543 0.53183 0.54380 0.56468 0.59327 Alpha virt. eigenvalues -- 0.60256 0.63325 0.64661 0.65286 0.68015 Alpha virt. eigenvalues -- 0.70123 0.73494 0.78328 0.79811 0.82717 Alpha virt. eigenvalues -- 0.83659 0.85646 0.87252 0.89552 0.91025 Alpha virt. eigenvalues -- 0.93482 0.93900 0.94052 0.99293 1.04975 Alpha virt. eigenvalues -- 1.08941 1.10965 1.17249 1.32445 1.42021 Alpha virt. eigenvalues -- 1.42109 1.51935 1.59415 1.64727 1.70260 Alpha virt. eigenvalues -- 1.75179 1.76424 1.78450 1.82727 1.85861 Alpha virt. eigenvalues -- 1.86145 1.92133 1.97267 1.98059 1.98295 Alpha virt. eigenvalues -- 2.04076 2.08467 2.09982 2.21489 2.27543 Alpha virt. eigenvalues -- 2.28148 2.32836 2.40403 2.43222 2.47246 Alpha virt. eigenvalues -- 2.53772 2.59689 2.65794 2.70183 2.74325 Alpha virt. eigenvalues -- 3.00141 3.04563 3.99822 4.13610 4.26793 Alpha virt. eigenvalues -- 4.31986 4.53421 4.64044 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.479085 0.335712 -0.042467 -0.042462 0.335718 -0.021690 2 C 0.335712 5.318590 0.325523 -0.047708 -0.181742 0.357362 3 C -0.042467 0.325523 5.059391 0.365437 -0.047707 -0.026833 4 C -0.042462 -0.047708 0.365437 5.059395 0.325504 0.003827 5 C 0.335718 -0.181742 -0.047707 0.325504 5.318583 0.006739 6 H -0.021690 0.357362 -0.026833 0.003827 0.006739 0.533285 7 H -0.024614 0.359064 -0.036583 0.000539 0.004481 -0.023458 8 H -0.002666 -0.035578 0.376398 -0.039248 0.000423 -0.005477 9 H 0.002987 -0.025169 0.369272 -0.029529 0.004004 0.001518 10 H 0.002987 0.004004 -0.029533 0.369272 -0.025168 -0.000134 11 H -0.002667 0.000422 -0.039250 0.376399 -0.035575 -0.000106 12 H -0.024618 0.004479 0.000538 -0.036591 0.359103 -0.000397 13 H -0.021687 0.006739 0.003828 -0.026827 0.357341 -0.000070 14 O 0.582731 -0.071834 0.003361 0.003361 -0.071833 0.001090 7 8 9 10 11 12 1 C -0.024614 -0.002666 0.002987 0.002987 -0.002667 -0.024618 2 C 0.359064 -0.035578 -0.025169 0.004004 0.000422 0.004479 3 C -0.036583 0.376398 0.369272 -0.029533 -0.039250 0.000538 4 C 0.000539 -0.039248 -0.029529 0.369272 0.376399 -0.036591 5 C 0.004481 0.000423 0.004004 -0.025168 -0.035575 0.359103 6 H -0.023458 -0.005477 0.001518 -0.000134 -0.000106 -0.000397 7 H 0.549380 0.004867 -0.007038 -0.000065 0.002372 0.000099 8 H 0.004867 0.592611 -0.036113 -0.005926 0.005381 0.002373 9 H -0.007038 -0.036113 0.587651 0.000803 -0.005926 -0.000065 10 H -0.000065 -0.005926 0.000803 0.587652 -0.036111 -0.007035 11 H 0.002372 0.005381 -0.005926 -0.036111 0.592613 0.004867 12 H 0.000099 0.002373 -0.000065 -0.007035 0.004867 0.549337 13 H -0.000397 -0.000106 -0.000134 0.001516 -0.005477 -0.023459 14 O -0.000719 -0.000034 -0.000057 -0.000057 -0.000034 -0.000724 13 14 1 C -0.021687 0.582731 2 C 0.006739 -0.071834 3 C 0.003828 0.003361 4 C -0.026827 0.003361 5 C 0.357341 -0.071833 6 H -0.000070 0.001090 7 H -0.000397 -0.000719 8 H -0.000106 -0.000034 9 H -0.000134 -0.000057 10 H 0.001516 -0.000057 11 H -0.005477 -0.000034 12 H -0.023459 -0.000724 13 H 0.533308 0.001093 14 O 0.001093 7.989449 Mulliken atomic charges: 1 1 C 0.443651 2 C -0.349864 3 C -0.281374 4 C -0.281368 5 C -0.349871 6 H 0.174345 7 H 0.172073 8 H 0.143095 9 H 0.137797 10 H 0.137795 11 H 0.143091 12 H 0.172094 13 H 0.174332 14 O -0.435794 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.443651 2 C -0.003446 3 C -0.000483 4 C -0.000483 5 C -0.003445 6 H 0.000000 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 O -0.435794 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.789225 2 C -0.076988 3 C 0.118992 4 C 0.118995 5 C -0.076963 6 H -0.006052 7 H -0.006870 8 H -0.046599 9 H -0.043963 10 H -0.043963 11 H -0.046596 12 H -0.006870 13 H -0.006058 14 O -0.666288 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.789225 2 C -0.089911 3 C 0.028430 4 C 0.028436 5 C -0.089891 6 H 0.000000 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 O -0.666288 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 548.7965 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6197 Y= 0.0000 Z= -0.0002 Tot= 2.6197 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0767 YY= -34.7816 ZZ= -34.7797 XY= 0.0000 XZ= -0.0006 YZ= -0.2151 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1974 YY= 3.0977 ZZ= 3.0997 XY= 0.0000 XZ= -0.0006 YZ= -0.2151 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.2258 YYY= 0.0001 ZZZ= 0.0007 XYY= 3.7293 XXY= 0.0002 XXZ= -0.0008 XZZ= 3.0430 YZZ= -0.0002 YYZ= 0.0006 XYZ= 0.8232 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.9414 YYYY= -238.5269 ZZZZ= -65.2088 XXXY= -0.0002 XXXZ= -0.0011 YYYX= -0.0001 YYYZ= 1.4202 ZZZX= 0.0009 ZZZY= -1.4595 XXYY= -105.6583 XXZZ= -75.1471 YYZZ= -48.8984 XXYZ= -0.9736 YYXZ= 0.0004 ZZXY= 0.0001 N-N= 2.345977288900D+02 E-N=-1.098250817946D+03 KE= 2.680147072695D+02 Exact polarizability: 57.273 0.000 52.535 0.001 -0.691 43.143 Approx polarizability: 82.405 0.000 68.581 0.004 -1.373 63.755 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002145138 0.000008133 0.000078531 2 6 -0.000078641 0.000449168 -0.000131906 3 6 0.000205057 0.000004578 0.000064857 4 6 0.000202580 -0.000008049 -0.000059377 5 6 -0.000078748 -0.000454588 0.000077321 6 1 -0.000026645 -0.000128897 -0.000011694 7 1 0.000015121 0.000009286 0.000093226 8 1 0.000031896 -0.000023011 0.000105490 9 1 -0.000156011 0.000160808 -0.000134678 10 1 -0.000156915 -0.000161132 0.000133625 11 1 0.000032611 0.000023486 -0.000106003 12 1 0.000022471 0.000002032 -0.000094887 13 1 -0.000033037 0.000120983 0.000011544 14 8 -0.002124878 -0.000002798 -0.000026049 ------------------------------------------------------------------- Cartesian Forces: Max 0.002145138 RMS 0.000484838 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 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.5977288900 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 234.5977288900 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) = -270.572920664 A.U. after 9 cycles Convg = 0.1995D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 106 NOA= 23 NOB= 23 NVA= 83 NVB= 83 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.46D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 50.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13419 -10.27112 -10.19532 -10.19422 -10.19205 Alpha occ. eigenvalues -- -10.18899 -1.03416 -0.83670 -0.72657 -0.68511 Alpha occ. eigenvalues -- -0.58853 -0.53036 -0.49117 -0.46445 -0.42892 Alpha occ. eigenvalues -- -0.41851 -0.40086 -0.38732 -0.35807 -0.34872 Alpha occ. eigenvalues -- -0.33783 -0.33469 -0.23591 Alpha virt. eigenvalues -- -0.01470 0.08065 0.11665 0.13604 0.14611 Alpha virt. eigenvalues -- 0.15883 0.16111 0.17354 0.19329 0.20002 Alpha virt. eigenvalues -- 0.21966 0.25195 0.26042 0.32021 0.33499 Alpha virt. eigenvalues -- 0.50674 0.53408 0.54556 0.56620 0.59353 Alpha virt. eigenvalues -- 0.60488 0.63499 0.64695 0.65335 0.68097 Alpha virt. eigenvalues -- 0.70008 0.73530 0.78399 0.79828 0.82585 Alpha virt. eigenvalues -- 0.83810 0.85789 0.87575 0.89591 0.91221 Alpha virt. eigenvalues -- 0.93497 0.94046 0.94299 0.99206 1.05142 Alpha virt. eigenvalues -- 1.08816 1.10587 1.17264 1.32521 1.42000 Alpha virt. eigenvalues -- 1.42172 1.51978 1.59512 1.64848 1.70242 Alpha virt. eigenvalues -- 1.75178 1.76274 1.78656 1.82554 1.85670 Alpha virt. eigenvalues -- 1.86134 1.92213 1.97386 1.98176 1.98393 Alpha virt. eigenvalues -- 2.04174 2.08611 2.10133 2.21612 2.27456 Alpha virt. eigenvalues -- 2.28210 2.32889 2.40578 2.43460 2.47232 Alpha virt. eigenvalues -- 2.53963 2.59787 2.65666 2.70338 2.74260 Alpha virt. eigenvalues -- 2.99774 3.04445 3.99546 4.13781 4.26908 Alpha virt. eigenvalues -- 4.32032 4.53671 4.63966 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.481249 0.332944 -0.043757 -0.042322 0.342797 -0.022006 2 C 0.332944 5.324440 0.326219 -0.048193 -0.179335 0.354453 3 C -0.043757 0.326219 5.058106 0.365398 -0.046741 -0.026629 4 C -0.042322 -0.048193 0.365398 5.054078 0.325857 0.003882 5 C 0.342797 -0.179335 -0.046741 0.325857 5.305661 0.006764 6 H -0.022006 0.354453 -0.026629 0.003882 0.006764 0.548612 7 H -0.024381 0.357317 -0.035948 0.000592 0.004323 -0.024878 8 H -0.002676 -0.036004 0.376675 -0.038830 0.000392 -0.005627 9 H 0.003055 -0.025789 0.369743 -0.028881 0.004016 0.001577 10 H 0.002945 0.003982 -0.029191 0.372649 -0.024817 -0.000133 11 H -0.002727 0.000395 -0.039736 0.377740 -0.035763 -0.000108 12 H -0.025191 0.004472 0.000500 -0.036349 0.359879 -0.000405 13 H -0.022647 0.006755 0.003798 -0.026488 0.358886 -0.000070 14 O 0.580322 -0.072265 0.003321 0.003395 -0.071547 0.001254 7 8 9 10 11 12 1 C -0.024381 -0.002676 0.003055 0.002945 -0.002727 -0.025191 2 C 0.357317 -0.036004 -0.025789 0.003982 0.000395 0.004472 3 C -0.035948 0.376675 0.369743 -0.029191 -0.039736 0.000500 4 C 0.000592 -0.038830 -0.028881 0.372649 0.377740 -0.036349 5 C 0.004323 0.000392 0.004016 -0.024817 -0.035763 0.359879 6 H -0.024878 -0.005627 0.001577 -0.000133 -0.000108 -0.000405 7 H 0.556294 0.004926 -0.007092 -0.000064 0.002390 0.000102 8 H 0.004926 0.590952 -0.035760 -0.005767 0.005312 0.002366 9 H -0.007092 -0.035760 0.584631 0.000736 -0.005838 -0.000064 10 H -0.000064 -0.005767 0.000736 0.568370 -0.034279 -0.006825 11 H 0.002390 0.005312 -0.005838 -0.034279 0.586684 0.004782 12 H 0.000102 0.002366 -0.000064 -0.006825 0.004782 0.544601 13 H -0.000395 -0.000102 -0.000134 0.001425 -0.005352 -0.022759 14 O -0.000646 -0.000035 -0.000057 -0.000056 -0.000038 -0.000756 13 14 1 C -0.022647 0.580322 2 C 0.006755 -0.072265 3 C 0.003798 0.003321 4 C -0.026488 0.003395 5 C 0.358886 -0.071547 6 H -0.000070 0.001254 7 H -0.000395 -0.000646 8 H -0.000102 -0.000035 9 H -0.000134 -0.000057 10 H 0.001425 -0.000056 11 H -0.005352 -0.000038 12 H -0.022759 -0.000756 13 H 0.526953 0.000986 14 O 0.000986 8.001633 Mulliken atomic charges: 1 1 C 0.442397 2 C -0.349390 3 C -0.281760 4 C -0.282526 5 C -0.350373 6 H 0.163314 7 H 0.167459 8 H 0.144178 9 H 0.139857 10 H 0.151026 11 H 0.146539 12 H 0.175646 13 H 0.179145 14 O -0.445511 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.442397 2 C -0.018617 3 C 0.002274 4 C 0.015039 5 C 0.004418 6 H 0.000000 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 O -0.445511 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.792421 2 C -0.073307 3 C 0.118147 4 C 0.115440 5 C -0.079150 6 H -0.016264 7 H -0.011617 8 H -0.045518 9 H -0.041902 10 H -0.031639 11 H -0.042559 12 H -0.002979 13 H -0.001258 14 O -0.679815 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.792421 2 C -0.101188 3 C 0.030727 4 C 0.041242 5 C -0.083387 6 H 0.000000 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 O -0.679815 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 548.7060 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8945 Y= -0.2524 Z= 0.0029 Tot= 2.9055 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9994 YY= -34.7628 ZZ= -34.7541 XY= 0.0788 XZ= -0.0099 YZ= -0.2265 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1607 YY= 3.0760 ZZ= 3.0847 XY= 0.0788 XZ= -0.0099 YZ= -0.2265 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.9364 YYY= -1.2771 ZZZ= 0.0252 XYY= 3.2861 XXY= -0.4836 XXZ= 0.0145 XZZ= 2.8573 YZZ= -0.2361 YYZ= -0.0228 XYZ= 0.8342 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.2423 YYYY= -238.6244 ZZZZ= -65.0932 XXXY= 0.6174 XXXZ= -0.0893 YYYX= 0.2320 YYYZ= 1.3045 ZZZX= 0.0358 ZZZY= -1.4256 XXYY= -105.1460 XXZZ= -74.9762 YYZZ= -48.8989 XXYZ= -1.0100 YYXZ= -0.0480 ZZXY= 0.0598 N-N= 2.345977288900D+02 E-N=-1.098279978868D+03 KE= 2.680164960495D+02 Exact polarizability: 57.146 0.009 52.547 0.027 -0.665 43.115 Approx polarizability: 82.120 0.030 68.620 0.033 -1.341 63.721 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000170564 -0.001846498 0.000237519 2 6 -0.000194756 0.000566267 -0.000120844 3 6 0.000017590 -0.000145960 0.000113381 4 6 -0.000090993 -0.000126082 -0.000119539 5 6 0.000277047 0.000507213 -0.000141064 6 1 0.000099293 0.000066816 0.000170146 7 1 -0.000041785 -0.000085487 -0.000086428 8 1 0.000041388 -0.000011763 0.000060530 9 1 -0.000129659 0.000072036 -0.000094035 10 1 0.000189300 0.000086000 -0.000075656 11 1 -0.000025076 -0.000043393 0.000065302 12 1 0.000036276 -0.000095160 -0.000109976 13 1 -0.000106110 0.000082011 0.000129315 14 8 0.000098050 0.000974000 -0.000028651 ------------------------------------------------------------------- Cartesian Forces: Max 0.001846498 RMS 0.000360663 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 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.5977288900 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 234.5977288900 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) = -270.572920658 A.U. after 9 cycles Convg = 0.2029D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 106 NOA= 23 NOB= 23 NVA= 83 NVB= 83 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.92D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 50.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13419 -10.27112 -10.19531 -10.19422 -10.19205 Alpha occ. eigenvalues -- -10.18899 -1.03416 -0.83670 -0.72657 -0.68511 Alpha occ. eigenvalues -- -0.58853 -0.53036 -0.49117 -0.46445 -0.42892 Alpha occ. eigenvalues -- -0.41851 -0.40086 -0.38732 -0.35807 -0.34872 Alpha occ. eigenvalues -- -0.33783 -0.33469 -0.23591 Alpha virt. eigenvalues -- -0.01470 0.08065 0.11665 0.13604 0.14610 Alpha virt. eigenvalues -- 0.15883 0.16111 0.17354 0.19329 0.20002 Alpha virt. eigenvalues -- 0.21965 0.25195 0.26042 0.32021 0.33499 Alpha virt. eigenvalues -- 0.50674 0.53408 0.54556 0.56620 0.59353 Alpha virt. eigenvalues -- 0.60488 0.63499 0.64695 0.65335 0.68097 Alpha virt. eigenvalues -- 0.70008 0.73530 0.78400 0.79829 0.82585 Alpha virt. eigenvalues -- 0.83810 0.85789 0.87575 0.89591 0.91221 Alpha virt. eigenvalues -- 0.93498 0.94047 0.94298 0.99206 1.05142 Alpha virt. eigenvalues -- 1.08816 1.10587 1.17264 1.32521 1.42001 Alpha virt. eigenvalues -- 1.42172 1.51978 1.59512 1.64848 1.70241 Alpha virt. eigenvalues -- 1.75178 1.76274 1.78656 1.82554 1.85670 Alpha virt. eigenvalues -- 1.86134 1.92213 1.97386 1.98175 1.98395 Alpha virt. eigenvalues -- 2.04174 2.08611 2.10133 2.21612 2.27455 Alpha virt. eigenvalues -- 2.28211 2.32889 2.40578 2.43459 2.47233 Alpha virt. eigenvalues -- 2.53962 2.59787 2.65666 2.70338 2.74260 Alpha virt. eigenvalues -- 2.99774 3.04445 3.99546 4.13781 4.26908 Alpha virt. eigenvalues -- 4.32032 4.53671 4.63966 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.481249 0.342790 -0.042328 -0.043751 0.332951 -0.022650 2 C 0.342790 5.305668 0.325875 -0.046742 -0.179334 0.358907 3 C -0.042328 0.325875 5.054075 0.365397 -0.048192 -0.026495 4 C -0.043751 -0.046742 0.365397 5.058110 0.326202 0.003798 5 C 0.332951 -0.179334 -0.048192 0.326202 5.324431 0.006754 6 H -0.022650 0.358907 -0.026495 0.003798 0.006754 0.526932 7 H -0.025187 0.359840 -0.036341 0.000502 0.004474 -0.022758 8 H -0.002725 -0.035766 0.377738 -0.039735 0.000395 -0.005353 9 H 0.002945 -0.024817 0.372649 -0.029188 0.003981 0.001426 10 H 0.003055 0.004016 -0.028885 0.369743 -0.025788 -0.000134 11 H -0.002678 0.000392 -0.038831 0.376676 -0.036001 -0.000102 12 H -0.024385 0.004321 0.000591 -0.035956 0.357357 -0.000395 13 H -0.022004 0.006764 0.003883 -0.026623 0.354431 -0.000070 14 O 0.580322 -0.071548 0.003395 0.003320 -0.072264 0.000983 7 8 9 10 11 12 1 C -0.025187 -0.002725 0.002945 0.003055 -0.002678 -0.024385 2 C 0.359840 -0.035766 -0.024817 0.004016 0.000392 0.004321 3 C -0.036341 0.377738 0.372649 -0.028885 -0.038831 0.000591 4 C 0.000502 -0.039735 -0.029188 0.369743 0.376676 -0.035956 5 C 0.004474 0.000395 0.003981 -0.025788 -0.036001 0.357357 6 H -0.022758 -0.005353 0.001426 -0.000134 -0.000102 -0.000395 7 H 0.544641 0.004782 -0.006828 -0.000065 0.002365 0.000102 8 H 0.004782 0.586683 -0.034281 -0.005838 0.005312 0.002390 9 H -0.006828 -0.034281 0.568368 0.000736 -0.005767 -0.000063 10 H -0.000065 -0.005838 0.000736 0.584632 -0.035758 -0.007089 11 H 0.002365 0.005312 -0.005767 -0.035758 0.590953 0.004926 12 H 0.000102 0.002390 -0.000063 -0.007089 0.004926 0.556250 13 H -0.000405 -0.000108 -0.000133 0.001576 -0.005626 -0.024879 14 O -0.000750 -0.000038 -0.000056 -0.000057 -0.000035 -0.000651 13 14 1 C -0.022004 0.580322 2 C 0.006764 -0.071548 3 C 0.003883 0.003395 4 C -0.026623 0.003320 5 C 0.354431 -0.072264 6 H -0.000070 0.000983 7 H -0.000405 -0.000750 8 H -0.000108 -0.000038 9 H -0.000133 -0.000056 10 H 0.001576 -0.000057 11 H -0.005626 -0.000035 12 H -0.024879 -0.000651 13 H 0.548637 0.001257 14 O 0.001257 8.001633 Mulliken atomic charges: 1 1 C 0.442396 2 C -0.350367 3 C -0.282533 4 C -0.281754 5 C -0.349397 6 H 0.179157 7 H 0.175627 8 H 0.146542 9 H 0.151029 10 H 0.139855 11 H 0.144174 12 H 0.167481 13 H 0.163300 14 O -0.445511 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.442396 2 C 0.004417 3 C 0.015038 4 C 0.002275 5 C -0.018616 6 H 0.000000 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 O -0.445511 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.792421 2 C -0.079176 3 C 0.115438 4 C 0.118150 5 C -0.073281 6 H -0.001254 7 H -0.002977 8 H -0.042563 9 H -0.031639 10 H -0.041901 11 H -0.045515 12 H -0.011617 13 H -0.016271 14 O -0.679815 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.792421 2 C -0.083407 3 C 0.041236 4 C 0.030733 5 C -0.101168 6 H 0.000000 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 O -0.679815 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 548.7060 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8945 Y= 0.2524 Z= -0.0034 Tot= 2.9055 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9994 YY= -34.7628 ZZ= -34.7541 XY= -0.0788 XZ= 0.0087 YZ= -0.2265 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1607 YY= 3.0760 ZZ= 3.0847 XY= -0.0788 XZ= 0.0087 YZ= -0.2265 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.9364 YYY= 1.2773 ZZZ= -0.0238 XYY= 3.2861 XXY= 0.4840 XXZ= -0.0161 XZZ= 2.8573 YZZ= 0.2357 YYZ= 0.0240 XYZ= 0.8342 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.2423 YYYY= -238.6246 ZZZZ= -65.0932 XXXY= -0.6178 XXXZ= 0.0870 YYYX= -0.2322 YYYZ= 1.3044 ZZZX= -0.0340 ZZZY= -1.4256 XXYY= -105.1459 XXZZ= -74.9762 YYZZ= -48.8988 XXYZ= -1.0100 YYXZ= 0.0488 ZZXY= -0.0596 N-N= 2.345977288900D+02 E-N=-1.098279979541D+03 KE= 2.680164961315D+02 Exact polarizability: 57.146 -0.009 52.547 -0.024 -0.665 43.115 Approx polarizability: 82.120 -0.031 68.620 -0.026 -1.341 63.721 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000170658 0.001862835 -0.000080472 2 6 0.000277277 -0.000512789 0.000085782 3 6 -0.000088550 0.000122517 0.000124964 4 6 0.000015127 0.000142470 -0.000107825 5 6 -0.000194958 -0.000571617 0.000066363 6 1 -0.000099610 -0.000089877 -0.000129437 7 1 0.000028791 0.000106525 0.000108415 8 1 -0.000025766 0.000043879 -0.000065781 9 1 0.000190212 -0.000086336 0.000074556 10 1 -0.000130577 -0.000072343 0.000092959 11 1 0.000042095 0.000012245 -0.000061032 12 1 -0.000034417 0.000096858 0.000084674 13 1 0.000092907 -0.000074840 -0.000170336 14 8 0.000098125 -0.000979527 -0.000022830 ------------------------------------------------------------------- Cartesian Forces: Max 0.001862835 RMS 0.000361040 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 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.5977288900 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 234.5977288900 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) = -270.572904016 A.U. after 8 cycles Convg = 0.5122D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 106 NOA= 23 NOB= 23 NVA= 83 NVB= 83 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. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 50.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13419 -10.27112 -10.19419 -10.19317 -10.19186 Alpha occ. eigenvalues -- -10.19134 -1.03416 -0.83666 -0.72658 -0.68509 Alpha occ. eigenvalues -- -0.58855 -0.53035 -0.49109 -0.46443 -0.42891 Alpha occ. eigenvalues -- -0.41855 -0.40079 -0.38733 -0.35807 -0.34881 Alpha occ. eigenvalues -- -0.33721 -0.33537 -0.23591 Alpha virt. eigenvalues -- -0.01469 0.08074 0.11698 0.13605 0.14611 Alpha virt. eigenvalues -- 0.15949 0.16008 0.17362 0.19387 0.19969 Alpha virt. eigenvalues -- 0.21936 0.25201 0.26031 0.32021 0.33496 Alpha virt. eigenvalues -- 0.50676 0.53416 0.54562 0.56630 0.59353 Alpha virt. eigenvalues -- 0.60473 0.63500 0.64702 0.65327 0.68089 Alpha virt. eigenvalues -- 0.70008 0.73529 0.78402 0.79824 0.82609 Alpha virt. eigenvalues -- 0.83806 0.85816 0.87533 0.89580 0.91238 Alpha virt. eigenvalues -- 0.93822 0.93874 0.94134 0.99206 1.05143 Alpha virt. eigenvalues -- 1.08815 1.10586 1.17264 1.32521 1.42001 Alpha virt. eigenvalues -- 1.42171 1.51979 1.59512 1.64846 1.70242 Alpha virt. eigenvalues -- 1.75180 1.76274 1.78655 1.82554 1.85667 Alpha virt. eigenvalues -- 1.86136 1.92213 1.97403 1.98184 1.98368 Alpha virt. eigenvalues -- 2.04173 2.08614 2.10130 2.21612 2.27455 Alpha virt. eigenvalues -- 2.28210 2.32890 2.40580 2.43456 2.47233 Alpha virt. eigenvalues -- 2.53961 2.59788 2.65665 2.70337 2.74259 Alpha virt. eigenvalues -- 2.99774 3.04445 3.99545 4.13784 4.26906 Alpha virt. eigenvalues -- 4.32033 4.53671 4.63964 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.481037 0.338968 -0.043071 -0.043025 0.337073 -0.022711 2 C 0.338968 5.313583 0.325593 -0.046852 -0.179358 0.355781 3 C -0.043071 0.325593 5.057734 0.365543 -0.048083 -0.027186 4 C -0.043025 -0.046852 0.365543 5.054214 0.326580 0.003858 5 C 0.337073 -0.179358 -0.048083 0.326580 5.316080 0.006904 6 H -0.022711 0.355781 -0.027186 0.003858 0.006904 0.544296 7 H -0.024356 0.360352 -0.035472 0.000523 0.004294 -0.023478 8 H -0.002717 -0.036537 0.374976 -0.039933 0.000420 -0.005603 9 H 0.002944 -0.024865 0.372031 -0.028555 0.003979 0.001510 10 H 0.003052 0.004020 -0.029531 0.370438 -0.025732 -0.000137 11 H -0.002681 0.000366 -0.038641 0.379243 -0.035240 -0.000102 12 H -0.025230 0.004503 0.000566 -0.036837 0.356726 -0.000413 13 H -0.021969 0.006616 0.003822 -0.025946 0.357718 -0.000070 14 O 0.580291 -0.071851 0.003384 0.003331 -0.071936 0.001111 7 8 9 10 11 12 1 C -0.024356 -0.002717 0.002944 0.003052 -0.002681 -0.025230 2 C 0.360352 -0.036537 -0.024865 0.004020 0.000366 0.004503 3 C -0.035472 0.374976 0.372031 -0.029531 -0.038641 0.000566 4 C 0.000523 -0.039933 -0.028555 0.370438 0.379243 -0.036837 5 C 0.004294 0.000420 0.003979 -0.025732 -0.035240 0.356726 6 H -0.023478 -0.005603 0.001510 -0.000137 -0.000102 -0.000413 7 H 0.538855 0.004855 -0.006839 -0.000062 0.002291 0.000102 8 H 0.004855 0.602096 -0.035628 -0.005900 0.005311 0.002467 9 H -0.006839 -0.035628 0.571650 0.000736 -0.005706 -0.000066 10 H -0.000062 -0.005900 0.000736 0.581242 -0.034401 -0.007078 11 H 0.002291 0.005311 -0.005706 -0.034401 0.575829 0.004851 12 H 0.000102 0.002467 -0.000066 -0.007078 0.004851 0.562223 13 H -0.000388 -0.000108 -0.000130 0.001490 -0.005376 -0.024138 14 O -0.000713 -0.000039 -0.000056 -0.000057 -0.000034 -0.000690 13 14 1 C -0.021969 0.580291 2 C 0.006616 -0.071851 3 C 0.003822 0.003384 4 C -0.025946 0.003331 5 C 0.357718 -0.071936 6 H -0.000070 0.001111 7 H -0.000388 -0.000713 8 H -0.000108 -0.000039 9 H -0.000130 -0.000056 10 H 0.001490 -0.000057 11 H -0.005376 -0.000034 12 H -0.024138 -0.000690 13 H 0.531082 0.001122 14 O 0.001122 8.001647 Mulliken atomic charges: 1 1 C 0.442395 2 C -0.350318 3 C -0.281663 4 C -0.282584 5 C -0.349426 6 H 0.166239 7 H 0.180035 8 H 0.136341 9 H 0.148995 10 H 0.141919 11 H 0.154290 12 H 0.163012 13 H 0.176274 14 O -0.445511 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.442395 2 C -0.004043 3 C 0.003673 4 C 0.013626 5 C -0.010140 6 H 0.000000 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 O -0.445511 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.792411 2 C -0.077699 3 C 0.118721 4 C 0.114894 5 C -0.074713 6 H -0.012037 7 H -0.000597 8 H -0.051318 9 H -0.034615 10 H -0.038897 11 H -0.036838 12 H -0.014063 13 H -0.005438 14 O -0.679811 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.792411 2 C -0.090334 3 C 0.032788 4 C 0.039159 5 C -0.094214 6 H 0.000000 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 O -0.679811 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 548.7059 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8945 Y= 0.0032 Z= -0.2073 Tot= 2.9019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9992 YY= -34.7618 ZZ= -34.7552 XY= -0.0053 XZ= 0.0990 YZ= -0.2262 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1604 YY= 3.0769 ZZ= 3.0835 XY= -0.0053 XZ= 0.0990 YZ= -0.2262 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.9368 YYY= -0.0211 ZZZ= -0.5465 XYY= 3.2859 XXY= 0.0114 XXZ= -0.3939 XZZ= 2.8585 YZZ= 0.0254 YYZ= -0.4103 XYZ= 0.8350 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.2395 YYYY= -238.6137 ZZZZ= -65.0998 XXXY= -0.1144 XXXZ= 0.4141 YYYX= -0.1318 YYYZ= 1.3072 ZZZX= 0.3898 ZZZY= -1.4250 XXYY= -105.1435 XXZZ= -74.9784 YYZZ= -48.9000 XXYZ= -1.0109 YYXZ= 0.1099 ZZXY= 0.1355 N-N= 2.345977288900D+02 E-N=-1.098279910475D+03 KE= 2.680164644948D+02 Exact polarizability: 57.144 0.025 52.543 -0.027 -0.665 43.116 Approx polarizability: 82.117 0.026 68.611 -0.025 -1.341 63.723 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000175167 0.000193303 -0.000227618 2 6 0.000070440 -0.000125713 -0.000243322 3 6 -0.000104732 0.000051473 -0.000181350 4 6 0.000032034 0.000077399 -0.000387354 5 6 0.000022098 -0.000186117 -0.000282607 6 1 0.000048150 0.000074673 -0.000034981 7 1 -0.000032373 -0.000030356 0.000162801 8 1 -0.000021257 0.000018720 0.000313924 9 1 0.000104096 -0.000067521 -0.000057969 10 1 -0.000040521 -0.000042779 -0.000040793 11 1 0.000034760 -0.000013267 0.000293036 12 1 0.000025768 -0.000034651 0.000156577 13 1 -0.000061224 0.000110729 -0.000073958 14 8 0.000097928 -0.000025893 0.000603614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000603614 RMS 0.000168251 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 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.5977288900 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 234.5977288900 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) = -270.572903639 A.U. after 8 cycles Convg = 0.5964D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 106 NOA= 23 NOB= 23 NVA= 83 NVB= 83 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.50D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 50.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13419 -10.27112 -10.19419 -10.19317 -10.19186 Alpha occ. eigenvalues -- -10.19134 -1.03416 -0.83666 -0.72658 -0.68509 Alpha occ. eigenvalues -- -0.58855 -0.53035 -0.49109 -0.46443 -0.42891 Alpha occ. eigenvalues -- -0.41855 -0.40079 -0.38733 -0.35807 -0.34881 Alpha occ. eigenvalues -- -0.33721 -0.33537 -0.23591 Alpha virt. eigenvalues -- -0.01469 0.08074 0.11698 0.13605 0.14611 Alpha virt. eigenvalues -- 0.15949 0.16008 0.17362 0.19387 0.19970 Alpha virt. eigenvalues -- 0.21936 0.25201 0.26031 0.32021 0.33496 Alpha virt. eigenvalues -- 0.50676 0.53416 0.54562 0.56630 0.59353 Alpha virt. eigenvalues -- 0.60473 0.63500 0.64702 0.65327 0.68089 Alpha virt. eigenvalues -- 0.70008 0.73529 0.78402 0.79824 0.82609 Alpha virt. eigenvalues -- 0.83806 0.85816 0.87533 0.89580 0.91238 Alpha virt. eigenvalues -- 0.93822 0.93874 0.94135 0.99206 1.05143 Alpha virt. eigenvalues -- 1.08815 1.10586 1.17264 1.32522 1.42001 Alpha virt. eigenvalues -- 1.42171 1.51979 1.59512 1.64846 1.70242 Alpha virt. eigenvalues -- 1.75180 1.76274 1.78655 1.82554 1.85667 Alpha virt. eigenvalues -- 1.86136 1.92213 1.97403 1.98184 1.98367 Alpha virt. eigenvalues -- 2.04173 2.08614 2.10130 2.21612 2.27455 Alpha virt. eigenvalues -- 2.28210 2.32890 2.40580 2.43456 2.47233 Alpha virt. eigenvalues -- 2.53961 2.59788 2.65665 2.70337 2.74259 Alpha virt. eigenvalues -- 2.99774 3.04445 3.99545 4.13784 4.26906 Alpha virt. eigenvalues -- 4.32033 4.53671 4.63964 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.481049 0.337065 -0.043031 -0.043066 0.338974 -0.021972 2 C 0.337065 5.316089 0.326598 -0.048084 -0.179358 0.357739 3 C -0.043031 0.326598 5.054210 0.365543 -0.046850 -0.025952 4 C -0.043066 -0.048084 0.365543 5.057737 0.325575 0.003821 5 C 0.338974 -0.179358 -0.046850 0.325575 5.313576 0.006616 6 H -0.021972 0.357739 -0.025952 0.003821 0.006616 0.531059 7 H -0.025226 0.356685 -0.036829 0.000568 0.004504 -0.024137 8 H -0.002679 -0.035243 0.379242 -0.038640 0.000367 -0.005376 9 H 0.003052 -0.025732 0.370439 -0.029528 0.004019 0.001492 10 H 0.002944 0.003979 -0.028558 0.372031 -0.024865 -0.000130 11 H -0.002719 0.000419 -0.039934 0.374977 -0.036534 -0.000107 12 H -0.024359 0.004293 0.000521 -0.035480 0.360390 -0.000388 13 H -0.022709 0.006905 0.003859 -0.027180 0.355760 -0.000070 14 O 0.580291 -0.071937 0.003331 0.003383 -0.071850 0.001118 7 8 9 10 11 12 1 C -0.025226 -0.002679 0.003052 0.002944 -0.002719 -0.024359 2 C 0.356685 -0.035243 -0.025732 0.003979 0.000419 0.004293 3 C -0.036829 0.379242 0.370439 -0.028558 -0.039934 0.000521 4 C 0.000568 -0.038640 -0.029528 0.372031 0.374977 -0.035480 5 C 0.004504 0.000367 0.004019 -0.024865 -0.036534 0.360390 6 H -0.024137 -0.005376 0.001492 -0.000130 -0.000107 -0.000388 7 H 0.562266 0.004852 -0.007081 -0.000066 0.002467 0.000102 8 H 0.004852 0.575828 -0.034403 -0.005707 0.005311 0.002292 9 H -0.007081 -0.034403 0.581240 0.000736 -0.005899 -0.000062 10 H -0.000066 -0.005707 0.000736 0.571651 -0.035626 -0.006835 11 H 0.002467 0.005311 -0.005899 -0.035626 0.602096 0.004855 12 H 0.000102 0.002292 -0.000062 -0.006835 0.004855 0.538814 13 H -0.000413 -0.000102 -0.000137 0.001508 -0.005602 -0.023479 14 O -0.000684 -0.000034 -0.000057 -0.000056 -0.000039 -0.000718 13 14 1 C -0.022709 0.580291 2 C 0.006905 -0.071937 3 C 0.003859 0.003331 4 C -0.027180 0.003383 5 C 0.355760 -0.071850 6 H -0.000070 0.001118 7 H -0.000413 -0.000684 8 H -0.000102 -0.000034 9 H -0.000137 -0.000057 10 H 0.001508 -0.000056 11 H -0.005602 -0.000039 12 H -0.023479 -0.000718 13 H 0.544318 0.001115 14 O 0.001115 8.001644 Mulliken atomic charges: 1 1 C 0.442386 2 C -0.349418 3 C -0.282590 4 C -0.281657 5 C -0.350323 6 H 0.176288 7 H 0.162991 8 H 0.154294 9 H 0.141922 10 H 0.148993 11 H 0.136337 12 H 0.180055 13 H 0.166227 14 O -0.445506 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.442386 2 C -0.010139 3 C 0.013626 4 C 0.003673 5 C -0.004040 6 H 0.000000 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 O -0.445506 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.792405 2 C -0.074738 3 C 0.114891 4 C 0.118723 5 C -0.077672 6 H -0.005432 7 H -0.014062 8 H -0.036842 9 H -0.038896 10 H -0.034614 11 H -0.051315 12 H -0.000598 13 H -0.012043 14 O -0.679807 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.792405 2 C -0.094232 3 C 0.039153 4 C 0.032794 5 C -0.090313 6 H 0.000000 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 O -0.679807 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 548.7059 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8944 Y= -0.0032 Z= 0.2068 Tot= 2.9018 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9991 YY= -34.7619 ZZ= -34.7552 XY= 0.0053 XZ= -0.1002 YZ= -0.2262 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1604 YY= 3.0769 ZZ= 3.0835 XY= 0.0053 XZ= -0.1002 YZ= -0.2262 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.9367 YYY= 0.0212 ZZZ= 0.5479 XYY= 3.2859 XXY= -0.0110 XXZ= 0.3923 XZZ= 2.8585 YZZ= -0.0258 YYZ= 0.4114 XYZ= 0.8350 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.2392 YYYY= -238.6139 ZZZZ= -65.0997 XXXY= 0.1140 XXXZ= -0.4163 YYYX= 0.1315 YYYZ= 1.3073 ZZZX= -0.3880 ZZZY= -1.4249 XXYY= -105.1434 XXZZ= -74.9784 YYZZ= -48.9000 XXYZ= -1.0109 YYXZ= -0.1091 ZZXY= -0.1352 N-N= 2.345977288900D+02 E-N=-1.098279913491D+03 KE= 2.680164659352D+02 Exact polarizability: 57.144 -0.026 52.543 0.030 -0.665 43.116 Approx polarizability: 82.117 -0.026 68.612 0.032 -1.341 63.723 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000175366 -0.000176965 0.000384660 2 6 0.000022340 0.000180618 0.000227796 3 6 0.000034482 -0.000080949 0.000392844 4 6 -0.000107188 -0.000054975 0.000186842 5 6 0.000070251 0.000120280 0.000188365 6 1 -0.000054791 -0.000118634 0.000073808 7 1 0.000018319 0.000046079 -0.000158304 8 1 0.000034035 0.000013763 -0.000293531 9 1 -0.000039586 0.000042448 0.000039729 10 1 0.000103200 0.000067208 0.000056857 11 1 -0.000020584 -0.000018247 -0.000314409 12 1 -0.000024969 0.000041661 -0.000164388 13 1 0.000041698 -0.000082651 0.000034822 14 8 0.000098161 0.000020366 -0.000655091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655091 RMS 0.000175952 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= 2 Difference= 2.8325593356D-04 Isotropic polarizability= 50.93 Bohr**3. 1 2 3 1 0.571453D+02 2 -0.214646D-03 0.525433D+02 3 0.114715D-02 -0.664983D+00 0.431150D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 4.0120739401D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 2 D= 3.9157084604D-04 Max difference in off-diagonal hyperpolarizabilities= 2.8302610011D-03 ZYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.664664D+02 K= 2 block: 1 2 1 -0.442279D-02 2 0.462772D+01 -0.820157D-02 K= 3 block: 1 2 3 1 -0.432004D-02 2 0.134788D+02 -0.118864D-01 3 -0.150598D+02 0.397258D-02 -0.175798D-02 Full mass-weighted force constant matrix: Low frequencies --- -7.4210 -0.0007 -0.0004 0.0011 3.6459 17.9748 Low frequencies --- 95.7683 234.0879 449.0758 Diagonal vibrational polarizability: 2.4466738 4.5323666 14.7016987 Diagonal vibrational hyperpolarizability: -14.9093175 -0.0006725 -0.0485149 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 -- 95.7231 234.0517 449.0747 Red. masses -- 2.4441 1.5807 2.4972 Frc consts -- 0.0132 0.0510 0.2967 IR Inten -- 5.0822 0.0709 3.8088 Raman Activ -- 0.4949 0.1629 1.2667 Depolar (P) -- 0.7500 0.4484 0.7500 Depolar (U) -- 0.8571 0.6192 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 -0.01 0.00 0.00 0.00 -0.06 0.21 2 6 0.01 0.02 0.17 -0.03 -0.02 -0.08 0.03 -0.12 0.02 3 6 -0.05 -0.01 -0.09 0.04 -0.05 0.12 0.00 0.07 -0.01 4 6 0.05 -0.01 -0.09 0.04 0.05 -0.12 0.00 0.07 -0.01 5 6 -0.01 0.02 0.17 -0.03 0.02 0.08 -0.03 -0.12 0.02 6 1 -0.06 -0.11 0.38 0.02 0.09 -0.25 0.05 0.09 -0.28 7 1 0.16 0.24 0.25 -0.18 -0.19 -0.14 0.10 -0.51 -0.11 8 1 -0.25 -0.02 -0.12 0.26 -0.25 0.17 -0.10 0.14 -0.03 9 1 0.03 -0.02 -0.23 -0.06 0.03 0.38 0.09 0.08 -0.14 10 1 -0.03 -0.02 -0.23 -0.06 -0.03 -0.38 -0.09 0.08 -0.14 11 1 0.25 -0.02 -0.12 0.26 0.25 -0.17 0.10 0.14 -0.03 12 1 -0.16 0.24 0.25 -0.18 0.19 0.14 -0.10 -0.51 -0.11 13 1 0.06 -0.11 0.38 0.02 -0.09 0.25 -0.05 0.09 -0.28 14 8 0.00 -0.03 -0.19 -0.01 0.00 0.00 0.00 0.15 -0.11 4 5 6 A A A Frequencies -- 468.5686 566.6370 587.0133 Red. masses -- 2.9566 3.2609 2.1494 Frc consts -- 0.3825 0.6169 0.4364 IR Inten -- 4.4520 4.8578 2.7124 Raman Activ -- 2.5489 2.6614 1.3248 Depolar (P) -- 0.7500 0.3430 0.7500 Depolar (U) -- 0.8571 0.5108 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 0.17 0.19 0.00 0.00 0.00 0.08 0.14 2 6 -0.10 0.10 -0.01 -0.04 -0.13 0.07 0.08 0.05 0.00 3 6 -0.08 0.00 0.00 -0.15 -0.03 0.03 0.12 -0.09 -0.06 4 6 0.08 0.00 0.00 -0.15 0.03 -0.03 -0.12 -0.09 -0.06 5 6 0.10 0.10 -0.01 -0.05 0.13 -0.07 -0.08 0.05 0.00 6 1 -0.25 0.38 -0.28 -0.13 0.13 -0.22 -0.11 0.11 0.03 7 1 -0.13 -0.25 -0.13 -0.18 -0.41 -0.04 0.23 -0.01 -0.02 8 1 -0.12 0.02 0.00 -0.32 0.00 0.00 0.39 -0.34 -0.01 9 1 -0.12 -0.09 -0.05 0.01 0.08 -0.11 0.03 0.07 0.30 10 1 0.12 -0.09 -0.05 0.01 -0.08 0.11 -0.03 0.07 0.30 11 1 0.12 0.02 0.00 -0.32 0.00 0.00 -0.39 -0.34 -0.01 12 1 0.13 -0.25 -0.13 -0.18 0.41 0.04 -0.23 -0.01 -0.02 13 1 0.25 0.38 -0.28 -0.13 -0.13 0.22 0.11 0.12 0.03 14 8 0.00 -0.24 -0.06 0.23 0.00 0.00 0.00 0.02 -0.05 7 8 9 A A A Frequencies -- 713.0978 814.0971 849.3215 Red. masses -- 2.0273 2.4706 1.9450 Frc consts -- 0.6074 0.9647 0.8266 IR Inten -- 1.2333 0.9314 10.3836 Raman Activ -- 4.4572 5.8641 1.3350 Depolar (P) -- 0.0779 0.1403 0.7500 Depolar (U) -- 0.1445 0.2461 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 0.00 0.03 0.00 0.00 0.00 0.11 -0.06 2 6 -0.07 0.08 -0.10 -0.04 0.23 0.06 0.11 0.04 0.03 3 6 -0.06 -0.02 -0.03 0.05 0.05 0.02 0.07 -0.11 0.05 4 6 -0.06 0.02 0.03 0.05 -0.05 -0.02 -0.07 -0.11 0.05 5 6 -0.07 -0.08 0.10 -0.05 -0.23 -0.06 -0.11 0.04 0.03 6 1 -0.22 -0.10 0.25 -0.07 0.48 -0.25 0.14 0.17 -0.16 7 1 0.01 0.47 0.04 -0.24 -0.12 -0.07 -0.13 -0.10 -0.03 8 1 0.17 -0.07 0.01 -0.16 0.07 -0.01 -0.29 0.18 -0.02 9 1 -0.20 -0.05 0.18 0.01 -0.12 -0.13 0.28 -0.16 -0.37 10 1 -0.20 0.05 -0.18 0.01 0.12 0.13 -0.28 -0.16 -0.37 11 1 0.17 0.07 -0.01 -0.16 -0.07 0.01 0.29 0.18 -0.02 12 1 0.01 -0.47 -0.04 -0.24 0.12 0.07 0.13 -0.10 -0.03 13 1 -0.22 0.10 -0.25 -0.07 -0.48 0.25 -0.14 0.17 -0.16 14 8 0.14 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.01 10 11 12 A A A Frequencies -- 901.4009 931.6954 974.7677 Red. masses -- 2.6762 1.4287 1.2406 Frc consts -- 1.2812 0.7307 0.6945 IR Inten -- 0.2170 0.9897 0.1337 Raman Activ -- 10.5721 0.9441 1.9099 Depolar (P) -- 0.0863 0.7500 0.4716 Depolar (U) -- 0.1589 0.8571 0.6409 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 -0.10 -0.01 0.00 0.00 2 6 0.10 0.06 -0.04 -0.03 -0.01 0.10 0.02 0.02 0.05 3 6 -0.14 0.18 0.09 0.02 0.03 -0.05 -0.04 0.02 -0.07 4 6 -0.14 -0.18 -0.09 -0.02 0.03 -0.05 -0.04 -0.02 0.07 5 6 0.10 -0.06 0.04 0.03 -0.01 0.10 0.02 -0.02 -0.05 6 1 0.44 -0.07 -0.06 0.08 0.12 -0.16 -0.20 0.19 -0.03 7 1 0.08 0.10 -0.03 -0.34 -0.19 0.02 0.40 -0.26 -0.03 8 1 -0.06 0.13 0.10 -0.07 -0.39 -0.04 0.29 -0.05 -0.01 9 1 -0.07 0.37 0.18 0.12 0.31 0.12 -0.20 0.05 0.23 10 1 -0.07 -0.37 -0.18 -0.12 0.31 0.12 -0.20 -0.05 -0.23 11 1 -0.06 -0.13 -0.10 0.07 -0.39 -0.04 0.29 0.05 0.01 12 1 0.08 -0.10 0.03 0.34 -0.19 0.02 0.40 0.26 0.03 13 1 0.44 0.07 0.06 -0.08 0.12 -0.16 -0.20 -0.19 0.03 14 8 0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 13 14 15 A A A Frequencies -- 976.0874 1039.6009 1158.0927 Red. masses -- 1.7937 1.8991 4.5042 Frc consts -- 1.0069 1.2093 3.5592 IR Inten -- 9.5894 0.6272 78.7036 Raman Activ -- 3.4848 8.3590 0.4907 Depolar (P) -- 0.7500 0.6803 0.7500 Depolar (U) -- 0.8571 0.8097 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.01 0.01 0.00 0.00 0.00 0.45 -0.09 2 6 0.11 0.07 0.01 -0.11 -0.05 0.02 0.04 -0.18 0.01 3 6 -0.13 -0.01 0.00 0.08 0.14 0.00 -0.12 0.01 0.00 4 6 0.13 -0.01 0.00 0.08 -0.14 0.00 0.12 0.01 0.01 5 6 -0.11 0.07 0.01 -0.11 0.05 -0.02 -0.04 -0.18 0.01 6 1 0.42 0.04 -0.14 -0.32 -0.01 0.08 0.04 -0.19 0.03 7 1 0.13 -0.10 -0.05 -0.11 0.02 0.04 0.42 -0.17 0.03 8 1 -0.09 -0.27 0.02 0.23 0.22 0.02 0.13 0.07 0.04 9 1 -0.32 -0.16 0.14 0.26 0.41 0.06 -0.02 0.23 0.12 10 1 0.32 -0.16 0.14 0.26 -0.41 -0.06 0.02 0.23 0.12 11 1 0.09 -0.27 0.02 0.23 -0.22 -0.02 -0.13 0.07 0.04 12 1 -0.13 -0.10 -0.05 -0.11 -0.02 -0.04 -0.42 -0.17 0.03 13 1 -0.42 0.03 -0.14 -0.32 0.01 -0.08 -0.04 -0.19 0.03 14 8 0.00 0.02 0.00 0.02 0.00 0.00 0.00 -0.07 0.01 16 17 18 A A A Frequencies -- 1177.9901 1185.2537 1234.2057 Red. masses -- 1.5132 1.4263 1.4731 Frc consts -- 1.2372 1.1805 1.3221 IR Inten -- 2.7274 0.4186 0.0126 Raman Activ -- 0.5754 10.5960 2.8656 Depolar (P) -- 0.7500 0.7466 0.7279 Depolar (U) -- 0.8571 0.8549 0.8425 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.15 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 -0.09 0.09 0.03 -0.04 -0.02 0.00 -0.05 3 6 -0.01 0.00 0.03 -0.04 -0.08 0.00 0.01 0.01 0.14 4 6 0.01 0.00 0.03 -0.04 0.08 0.00 0.01 -0.01 -0.14 5 6 0.00 -0.02 -0.09 0.09 -0.03 0.04 -0.02 0.00 0.05 6 1 0.27 -0.25 0.06 -0.34 0.19 0.02 -0.26 0.00 0.09 7 1 -0.26 0.28 0.00 0.00 0.10 -0.02 0.49 -0.06 -0.04 8 1 -0.25 -0.25 0.00 -0.14 -0.10 -0.01 -0.17 0.24 0.10 9 1 0.16 0.19 -0.03 0.34 0.42 -0.02 0.02 -0.21 -0.15 10 1 -0.16 0.19 -0.03 0.34 -0.42 0.02 0.02 0.21 0.15 11 1 0.25 -0.25 0.00 -0.14 0.10 0.01 -0.17 -0.24 -0.10 12 1 0.26 0.28 0.00 0.00 -0.10 0.02 0.49 0.06 0.04 13 1 -0.27 -0.25 0.06 -0.34 -0.19 -0.02 -0.26 0.00 -0.09 14 8 0.00 -0.01 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1266.0696 1312.3446 1323.1298 Red. masses -- 1.4176 1.3164 1.3825 Frc consts -- 1.3388 1.3358 1.4260 IR Inten -- 0.9661 5.1266 0.6457 Raman Activ -- 8.8846 10.7724 2.9010 Depolar (P) -- 0.7500 0.7500 0.7212 Depolar (U) -- 0.8571 0.8571 0.8380 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 0.00 -0.04 -0.04 0.00 0.00 0.00 2 6 -0.10 0.03 0.04 -0.08 0.06 -0.02 0.11 -0.05 0.01 3 6 0.05 -0.02 -0.04 0.01 -0.03 0.04 -0.02 0.03 0.02 4 6 -0.05 -0.02 -0.04 -0.01 -0.03 0.04 -0.02 -0.03 -0.02 5 6 0.10 0.03 0.04 0.08 0.06 -0.02 0.11 0.05 -0.01 6 1 0.55 -0.20 -0.05 0.07 -0.04 0.02 -0.33 0.15 0.01 7 1 -0.01 -0.10 0.00 0.52 -0.16 -0.07 -0.36 0.14 0.05 8 1 0.23 0.21 -0.03 -0.23 -0.15 0.02 0.13 0.25 0.04 9 1 -0.06 -0.15 -0.02 0.24 0.22 -0.03 -0.24 -0.25 0.02 10 1 0.06 -0.15 -0.02 -0.24 0.22 -0.03 -0.24 0.25 -0.02 11 1 -0.23 0.21 -0.03 0.23 -0.15 0.02 0.13 -0.25 -0.04 12 1 0.01 -0.10 0.00 -0.52 -0.16 -0.07 -0.36 -0.14 -0.05 13 1 -0.55 -0.20 -0.05 -0.07 -0.04 0.02 -0.33 -0.15 -0.01 14 8 0.00 -0.02 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 22 23 24 A A A Frequencies -- 1359.6202 1361.0334 1479.9072 Red. masses -- 1.5081 1.3270 1.0839 Frc consts -- 1.6425 1.4483 1.3987 IR Inten -- 4.4722 0.7138 0.1333 Raman Activ -- 0.5158 3.3037 24.4821 Depolar (P) -- 0.7500 0.7496 0.6957 Depolar (U) -- 0.8571 0.8569 0.8205 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.03 -0.01 -0.02 0.03 0.02 0.03 0.05 -0.02 3 6 0.10 0.09 0.02 -0.04 -0.10 0.01 0.01 0.00 -0.01 4 6 -0.10 0.09 0.02 -0.04 0.10 -0.01 0.01 0.00 0.01 5 6 0.02 -0.03 -0.01 -0.02 -0.03 -0.02 0.03 -0.05 0.02 6 1 -0.05 -0.06 0.04 0.19 -0.04 -0.01 -0.09 -0.25 0.42 7 1 0.11 -0.06 -0.01 -0.04 -0.05 -0.01 -0.19 -0.41 -0.17 8 1 -0.26 -0.35 -0.02 0.33 0.56 0.03 -0.11 0.04 -0.02 9 1 -0.23 -0.45 -0.08 0.12 0.08 -0.02 -0.05 0.02 0.10 10 1 0.23 -0.45 -0.08 0.12 -0.08 0.02 -0.05 -0.02 -0.10 11 1 0.26 -0.35 -0.02 0.33 -0.56 -0.03 -0.11 -0.04 0.02 12 1 -0.11 -0.06 -0.01 -0.04 0.05 0.01 -0.19 0.40 0.17 13 1 0.05 -0.06 0.04 0.19 0.04 0.01 -0.09 0.25 -0.41 14 8 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1479.9804 1525.1164 1538.6245 Red. masses -- 1.0860 1.0855 1.1039 Frc consts -- 1.4015 1.4876 1.5397 IR Inten -- 16.1772 3.8570 0.7768 Raman Activ -- 3.1936 18.2991 6.1609 Depolar (P) -- 0.7500 0.7500 0.5012 Depolar (U) -- 0.8571 0.8571 0.6677 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.03 -0.05 0.02 0.00 0.01 0.00 0.01 0.01 0.00 3 6 0.01 0.00 0.00 -0.04 0.03 0.03 -0.05 0.03 0.02 4 6 -0.01 0.00 0.00 0.04 0.03 0.03 -0.05 -0.03 -0.02 5 6 0.03 -0.05 0.02 0.00 0.01 0.00 0.01 -0.01 0.00 6 1 0.09 0.25 -0.42 0.00 0.00 0.00 -0.02 -0.05 0.10 7 1 0.19 0.43 0.17 0.01 0.00 0.00 -0.05 -0.09 -0.04 8 1 0.00 -0.01 0.00 0.40 -0.28 0.09 0.40 -0.27 0.09 9 1 0.00 -0.02 -0.01 0.18 -0.08 -0.45 0.16 -0.09 -0.45 10 1 -0.01 -0.02 -0.01 -0.18 -0.08 -0.45 0.16 0.09 0.45 11 1 0.00 -0.01 0.00 -0.40 -0.28 0.10 0.40 0.27 -0.09 12 1 -0.19 0.43 0.17 -0.01 0.00 0.00 -0.05 0.09 0.04 13 1 -0.09 0.25 -0.42 0.00 0.00 0.00 -0.02 0.05 -0.10 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1846.5376 3039.7022 3040.5541 Red. masses -- 12.5872 1.0705 1.0713 Frc consts -- 25.2869 5.8280 5.8354 IR Inten -- 211.3270 7.8003 5.4467 Raman Activ -- 8.8869 2.1797 211.9524 Depolar (P) -- 0.5752 0.7447 0.1633 Depolar (U) -- 0.7303 0.8536 0.2808 Atom AN X Y Z X Y Z X Y Z 1 6 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 0.00 0.00 0.01 0.03 -0.04 0.01 0.03 -0.04 3 6 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 4 6 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 5 6 -0.05 0.00 0.00 -0.01 0.03 -0.04 0.01 -0.03 0.04 6 1 0.13 -0.07 0.01 -0.06 -0.12 -0.11 -0.06 -0.11 -0.10 7 1 0.02 -0.02 0.00 -0.02 -0.20 0.64 -0.02 -0.20 0.63 8 1 0.03 0.00 0.01 0.02 -0.01 -0.16 0.02 -0.01 -0.15 9 1 -0.02 0.01 -0.01 0.01 0.00 0.01 -0.02 0.02 -0.01 10 1 -0.02 -0.01 0.01 -0.01 0.00 0.01 -0.02 -0.02 0.01 11 1 0.03 0.00 -0.01 -0.02 -0.01 -0.16 0.02 0.01 0.15 12 1 0.02 0.02 0.00 0.02 -0.20 0.63 -0.02 0.21 -0.64 13 1 0.13 0.07 -0.01 0.06 -0.12 -0.11 -0.06 0.12 0.11 14 8 -0.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3050.1975 3056.6219 3108.2957 Red. masses -- 1.0694 1.0622 1.0945 Frc consts -- 5.8623 5.8472 6.2302 IR Inten -- 22.4291 41.4262 24.1237 Raman Activ -- 87.7805 26.7632 130.1350 Depolar (P) -- 0.2236 0.7500 0.1648 Depolar (U) -- 0.3654 0.8571 0.2830 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 3 6 0.02 -0.01 -0.05 0.03 -0.02 -0.04 -0.04 0.03 -0.04 4 6 0.02 0.01 0.05 -0.03 -0.02 -0.04 -0.04 -0.03 0.04 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 6 1 -0.03 -0.07 -0.06 -0.03 -0.08 -0.06 -0.05 -0.10 -0.08 7 1 0.00 -0.04 0.12 -0.01 -0.04 0.12 0.00 -0.01 0.03 8 1 -0.09 0.03 0.65 -0.08 0.02 0.59 -0.03 0.01 0.15 9 1 -0.13 0.10 -0.09 -0.25 0.18 -0.16 0.49 -0.36 0.30 10 1 -0.13 -0.10 0.09 0.25 0.18 -0.16 0.49 0.36 -0.30 11 1 -0.09 -0.03 -0.65 0.08 0.02 0.59 -0.03 -0.01 -0.15 12 1 0.00 0.04 -0.12 0.01 -0.04 0.12 0.00 0.01 -0.03 13 1 -0.03 0.07 0.06 0.03 -0.08 -0.06 -0.05 0.10 0.08 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3112.4905 3119.4835 3120.5536 Red. masses -- 1.0981 1.0943 1.0990 Frc consts -- 6.2679 6.2743 6.3052 IR Inten -- 31.4126 7.2982 31.4017 Raman Activ -- 50.5453 140.6617 46.9391 Depolar (P) -- 0.7500 0.4500 0.7500 Depolar (U) -- 0.8571 0.6207 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 0.00 0.00 0.00 2 6 0.01 0.02 0.02 -0.02 -0.04 -0.05 -0.02 -0.03 -0.04 3 6 -0.03 0.02 -0.04 0.00 0.00 -0.01 -0.01 0.01 -0.03 4 6 0.03 0.02 -0.04 0.00 0.00 0.01 0.01 0.01 -0.03 5 6 -0.01 0.02 0.02 -0.02 0.04 0.05 0.02 -0.03 -0.04 6 1 -0.12 -0.27 -0.21 0.23 0.50 0.38 0.20 0.43 0.33 7 1 0.00 0.01 -0.03 -0.01 -0.07 0.17 -0.01 -0.07 0.18 8 1 -0.04 0.02 0.25 -0.02 0.00 0.09 -0.04 0.01 0.22 9 1 0.40 -0.29 0.24 0.07 -0.05 0.04 0.20 -0.15 0.12 10 1 -0.40 -0.29 0.24 0.07 0.05 -0.04 -0.20 -0.15 0.12 11 1 0.04 0.02 0.25 -0.02 0.00 -0.09 0.04 0.01 0.22 12 1 0.00 0.01 -0.03 -0.01 0.07 -0.17 0.01 -0.07 0.18 13 1 0.12 -0.27 -0.21 0.23 -0.50 -0.38 -0.20 0.43 0.33 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 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 8 and mass 15.99491 Molecular mass: 84.05751 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 274.05532 542.72547 756.51554 X 1.00000 0.00000 0.00000 Y 0.00000 0.99999 -0.00330 Z 0.00000 0.00330 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.31605 0.15959 0.11449 Rotational constants (GHZ): 6.58532 3.32533 2.38560 Zero-point vibrational energy 319982.8 (Joules/Mol) 76.47772 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 137.72 336.75 646.12 674.16 815.26 (Kelvin) 844.58 1025.99 1171.30 1221.98 1296.91 1340.50 1402.47 1404.37 1495.75 1666.24 1694.86 1705.31 1775.74 1821.59 1888.17 1903.69 1956.19 1958.22 2129.25 2129.36 2194.30 2213.73 2656.75 4373.45 4374.67 4388.55 4397.79 4472.14 4478.17 4488.24 4489.78 Zero-point correction= 0.121875 (Hartree/Particle) Thermal correction to Energy= 0.127423 Thermal correction to Enthalpy= 0.128367 Thermal correction to Gibbs Free Energy= 0.092785 Sum of electronic and zero-point Energies= -270.450952 Sum of electronic and thermal Energies= -270.445404 Sum of electronic and thermal Enthalpies= -270.444460 Sum of electronic and thermal Free Energies= -270.480041 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.959 20.511 74.888 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.200 Rotational 0.889 2.981 26.223 Vibrational 78.182 14.550 9.464 Vibration 1 0.603 1.952 3.540 Vibration 2 0.654 1.789 1.848 Vibration 3 0.808 1.363 0.799 Vibration 4 0.826 1.320 0.742 Vibration 5 0.923 1.103 0.511 Vibration 6 0.944 1.059 0.473 Q Log10(Q) Ln(Q) Total Bot 0.209791D-42 -42.678213 -98.270217 Total V=0 0.240037D+14 13.380279 30.809230 Vib (Bot) 0.576770D-55 -55.238997 -127.192492 Vib (Bot) 1 0.214571D+01 0.331571 0.763470 Vib (Bot) 2 0.840014D+00 -0.075713 -0.174337 Vib (Bot) 3 0.382155D+00 -0.417761 -0.961930 Vib (Bot) 4 0.360411D+00 -0.443201 -1.020509 Vib (Bot) 5 0.272514D+00 -0.564612 -1.300067 Vib (Bot) 6 0.257763D+00 -0.588779 -1.355714 Vib (V=0) 0.659924D+01 0.819494 1.886955 Vib (V=0) 1 0.270319D+01 0.431877 0.994434 Vib (V=0) 2 0.147756D+01 0.169545 0.390392 Vib (V=0) 3 0.112932D+01 0.052817 0.121615 Vib (V=0) 4 0.111636D+01 0.047803 0.110071 Vib (V=0) 5 0.106944D+01 0.029157 0.067137 Vib (V=0) 6 0.106253D+01 0.026342 0.060654 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.302914D+08 7.481320 17.226376 Rotational 0.120078D+06 5.079465 11.695899 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148928 0.000066235 0.000105852 2 6 -0.000057921 -0.000008858 -0.000001670 3 6 0.000050609 0.000111184 0.000005467 4 6 0.000013849 -0.000111373 0.000034824 5 6 -0.000022582 -0.000039461 -0.000055486 6 1 0.000018577 0.000013819 -0.000017939 7 1 0.000004698 0.000013998 0.000008346 8 1 -0.000015597 -0.000001666 0.000008473 9 1 -0.000020686 -0.000006676 -0.000029652 10 1 -0.000033075 0.000010208 -0.000008298 11 1 0.000001999 0.000002365 -0.000017361 12 1 -0.000004918 -0.000015196 0.000005504 13 1 -0.000002406 -0.000015680 0.000019628 14 8 -0.000081477 -0.000018899 -0.000057689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148928 RMS 0.000046484 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000149( 1) 0.000066( 15) 0.000106( 29) 2 C -0.000058( 2) -0.000009( 16) -0.000002( 30) 3 C 0.000051( 3) 0.000111( 17) 0.000005( 31) 4 C 0.000014( 4) -0.000111( 18) 0.000035( 32) 5 C -0.000023( 5) -0.000039( 19) -0.000055( 33) 6 H 0.000019( 6) 0.000014( 20) -0.000018( 34) 7 H 0.000005( 7) 0.000014( 21) 0.000008( 35) 8 H -0.000016( 8) -0.000002( 22) 0.000008( 36) 9 H -0.000021( 9) -0.000007( 23) -0.000030( 37) 10 H -0.000033( 10) 0.000010( 24) -0.000008( 38) 11 H 0.000002( 11) 0.000002( 25) -0.000017( 39) 12 H -0.000005( 12) -0.000015( 26) 0.000006( 40) 13 H -0.000002( 13) -0.000016( 27) 0.000020( 41) 14 O -0.000081( 14) -0.000019( 28) -0.000058( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000148928 RMS 0.000046484 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 --- 0.00109 0.00321 0.01730 0.02809 0.02843 Eigenvalues --- 0.04003 0.04172 0.04565 0.04783 0.04986 Eigenvalues --- 0.05379 0.06979 0.07513 0.07571 0.09831 Eigenvalues --- 0.10057 0.13781 0.14968 0.16876 0.16884 Eigenvalues --- 0.20790 0.25912 0.28729 0.37470 0.39661 Eigenvalues --- 0.50934 0.51578 0.64565 0.67483 0.78467 Eigenvalues --- 0.80092 0.82315 0.83437 0.85939 0.92262 Eigenvalues --- 1.73320 Angle between quadratic step and forces= 78.47 degrees. Linear search not attempted -- first point. TrRot= 0.000014 0.000011 0.000012 -0.000001 0.000001 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.43257 0.00015 0.00000 0.00018 0.00020 -1.43238 Y1 0.12315 0.00007 0.00000 0.00034 0.00035 0.12350 Z1 -1.00395 0.00011 0.00000 0.00013 0.00014 -1.00381 X2 -1.39697 -0.00006 0.00000 -0.00011 -0.00009 -1.39706 Y2 -0.01995 -0.00001 0.00000 0.00030 0.00032 -0.01963 Z2 1.89306 0.00000 0.00000 -0.00004 -0.00003 1.89303 X3 1.38806 0.00005 0.00000 0.00001 0.00002 1.38808 Y3 0.36590 0.00011 0.00000 -0.00009 -0.00008 0.36582 Z3 2.62589 0.00001 0.00000 0.00015 0.00016 2.62606 X4 2.87841 0.00001 0.00000 0.00013 0.00014 2.87855 Y4 -0.73369 -0.00011 0.00000 0.00008 0.00008 -0.73361 Z4 0.36404 0.00003 0.00000 -0.00003 -0.00002 0.36402 X5 1.30543 -0.00002 0.00000 -0.00011 -0.00010 1.30534 Y5 0.02782 -0.00004 0.00000 -0.00025 -0.00024 0.02758 Z5 -1.95719 -0.00006 0.00000 -0.00012 -0.00011 -1.95731 X6 -2.72700 0.00002 0.00000 0.00018 0.00020 -2.72679 Y6 1.33242 0.00001 0.00000 0.00065 0.00067 1.33309 Z6 2.71609 -0.00002 0.00000 -0.00026 -0.00024 2.71585 X7 -2.05673 0.00000 0.00000 -0.00038 -0.00037 -2.05710 Y7 -1.91746 0.00001 0.00000 0.00042 0.00044 -1.91702 Z7 2.42602 0.00001 0.00000 -0.00006 -0.00005 2.42596 X8 1.79359 -0.00002 0.00000 0.00006 0.00008 1.79367 Y8 2.39195 0.00000 0.00000 -0.00028 -0.00027 2.39167 Z8 2.81039 0.00001 0.00000 0.00135 0.00136 2.81175 X9 1.89149 -0.00002 0.00000 -0.00058 -0.00056 1.89092 Y9 -0.52642 -0.00001 0.00000 -0.00134 -0.00134 -0.52776 Z9 4.42221 -0.00003 0.00000 -0.00038 -0.00037 4.42184 X10 4.82960 -0.00003 0.00000 -0.00039 -0.00038 4.82922 Y10 -0.05288 0.00001 0.00000 0.00133 0.00132 -0.05155 Z10 0.28796 -0.00001 0.00000 -0.00030 -0.00029 0.28767 X11 2.95366 0.00000 0.00000 0.00119 0.00119 2.95485 Y11 -2.80117 0.00000 0.00000 0.00015 0.00016 -2.80101 Z11 0.51641 -0.00002 0.00000 -0.00039 -0.00038 0.51604 X12 1.80119 0.00000 0.00000 0.00004 0.00005 1.80124 Y12 1.93956 -0.00002 0.00000 -0.00046 -0.00045 1.93911 Z12 -2.60475 0.00001 0.00000 -0.00052 -0.00051 -2.60525 X13 1.47478 0.00000 0.00000 -0.00045 -0.00045 1.47434 Y13 -1.22433 -0.00002 0.00000 -0.00075 -0.00074 -1.22507 Z13 -3.59387 0.00002 0.00000 0.00028 0.00029 -3.59357 X14 -3.30184 -0.00008 0.00000 0.00003 0.00004 -3.30179 Y14 0.28487 -0.00002 0.00000 -0.00023 -0.00021 0.28466 Z14 -2.31395 -0.00006 0.00000 0.00002 0.00004 -2.31391 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.001360 0.001800 YES RMS Displacement 0.000498 0.001200 YES Predicted change in Energy=-9.799991D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C5H8O1|PCUSER|16-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Cyclopentanone||0,1|C,-0.75808520 94,0.0651686264,-0.5312697865|C,-0.7392465654,-0.0105590357,1.00176441 9|C,0.7345286426,0.1936273126,1.3895632051|C,1.5231877384,-0.388252765 1,0.1926434361|C,0.6908057151,0.0147241399,-1.0357024647|H,-1.44306506 54,0.705088794,1.4372937702|H,-1.0883743944,-1.0146751406,1.2837919019 |H,0.9491267023,1.2657629249,1.4871968054|H,1.000931364,-0.2785707118, 2.3401324772|H,2.5557124433,-0.0279818924,0.1523824506|H,1.5630092439, -1.4823143484,0.27327502|H,0.9531467376,1.0263730286,-1.3783731438|H,0 .7804214177,-0.6478867533,-1.9017927624|O,-1.7472562971,0.1507443039,- 1.2244874216||Version=x86-Win32-G03RevB.04|State=1-A|HF=-270.5728268|R MSD=9.933e-009|RMSF=4.648e-005|Dipole=0.9302604,-0.080312,0.6519303|Di poleDeriv=1.1513108,-0.0481155,0.1115279,-0.0560376,0.1577026,-0.05242 43,0.1105585,-0.0636257,1.0680686,0.0226406,-0.0214795,0.0980886,0.030 6063,0.1293252,0.0536532,0.0006797,0.0578316,-0.3805966,0.1035108,-0.0 034223,0.0511877,0.0276949,0.1488348,0.0121097,0.0027917,-0.0521415,0. 098088,0.1196423,0.0537822,0.000235,-0.0209472,0.1479788,-0.0165667,0. 0432295,-0.0145488,0.0828196,-0.3100883,-0.0057132,0.1152832,-0.027836 5,0.1354488,-0.008626,0.2163897,0.0302028,-0.0539129,-0.0606725,0.0620 029,0.0220983,0.0685817,0.0129729,-0.0590805,0.0287365,-0.029844,0.021 4666,0.0237555,-0.0352294,-0.0267037,-0.0767008,-0.0730838,0.0244514,- 0.0099428,0.0136296,0.0273724,-0.0100072,-0.0276971,-0.0008125,-0.0439 27,-0.1567778,-0.0540462,0.0082758,-0.0041299,0.0345916,0.0094392,0.01 50228,-0.0446103,0.0285557,0.0249872,0.0739422,-0.0534905,0.0462459,-0 .1447278,-0.1705335,-0.0263891,0.0041402,-0.0576797,0.0373195,-0.00156 03,0.0108371,0.0008106,0.0229128,0.0384277,-0.0090237,-0.0047571,0.043 9865,-0.1663263,0.010822,-0.0093106,0.0133916,-0.0042842,0.0143333,-0. 0112168,0.0014515,-0.0056952,-0.0811729,0.0711485,-0.0197362,0.0306893 ,0.0448815,0.0326374,0.0059722,-0.0123279,0.031579,0.020297,-0.0764285 ,-0.0149892,-0.0597262,-0.0791843,-0.964396,0.0515066,-0.3148008,0.057 8199,-0.337506,0.0226054,-0.3140291,0.0312148,-0.7374953|Polar=55.5852 372,-0.9098423,43.1415024,2.113774,-0.4266759,54.0769313|PolarDeriv=1. 898792,0.320436,-1.1805162,3.244545,-0.529485,-0.9915893,0.7254841,-0. 0983787,0.1049221,-0.6079962,0.0779072,-0.8125291,0.9598065,-0.3274155 ,-0.7292291,2.3387128,-0.7872616,-0.4217649,0.0755414,-0.9962841,2.287 4098,-2.531533,0.4846261,2.1714485,-1.4518577,3.1795585,3.0208402,0.93 23453,-2.7103016,0.2329748,-1.3241933,0.477564,-1.3087039,0.5775831,-0 .1797721,2.0080182,2.0143276,0.4317587,-1.3230265,0.4731383,-0.1190611 ,-1.9386788,1.1787948,-1.7568604,-5.314943,0.2915944,-1.0993945,2.9502 83,1.5890917,-0.1686293,-0.3226331,-2.196716,1.9171582,-3.0214322,-4.7 386933,-1.3294266,0.1785615,0.3030208,0.2149894,2.6374175,-2.6856444,- 0.5250526,5.8333345,-0.0254442,-0.6957383,-1.6890472,0.0819536,0.22525 55,-0.6238429,1.5438602,-1.0504979,0.0745289,1.8228926,-0.3890469,-0.8 033436,-1.457177,0.4715799,-0.2928144,-1.1874507,-1.7232457,-3.3607667 ,0.4613452,3.3241642,2.2948178,-0.44899,0.255521,2.0771623,-2.0529413, 1.7450786,2.6840549,-4.9000233,2.4131977,-1.2434285,2.5114113,-0.76125 12,-1.7580207,2.0772185,-2.6361866,2.5478848,-1.0845256,2.0635329,1.13 45907,1.4014052,-0.4847822,0.8586514,-2.1214735,1.5956151,2.5850539,-1 .898704,-2.1202692,-1.2715088,1.587099,0.4895643,-0.7776145,-1.3919482 ,-2.5714453,-5.8313706,0.5116136,2.3157665,-1.6133859,0.5673162,0.2060 47,0.9707258,-1.1155598,-2.0183109,1.6752439,0.7004029,2.0295424,0.865 6184,0.4539925,0.342966,0.3685276,0.8836176,1.5387742,7.5442588,0.3023 435,2.0100923,0.5578851,-0.3191537,0.2492919,0.5497277,0.9861499,1.764 7853,1.4128542,1.2547372,-0.9289452,0.4399932,2.3972244,-0.2526958,1.7 440492,-0.5394041,0.957038,-0.7371739,-0.5117182,2.3448566,-2.0427148, 0.6888722,-0.2334086,0.6091011,2.1013693,-1.7958589,8.5549146,10.10836 31,1.0706723,0.4402948,-0.1767858,-0.034299,0.1991178,1.6001716,2.1957 798,0.1006739,-0.0203605,0.0504463,0.3958806,0.1070064,-0.033,0.124045 8,1.9740444,0.6884975,-0.1416224,1.4526087,-1.8852849,0.3758003,0.1382 839,-0.1269005,-0.6771496,-0.490353,1.8366075,-8.2397367,-0.1438031,0. 3621986,-0.5217296,-0.0811153,-0.1444805,0.3336496,0.1123891,-1.785004 2,0.2661883,1.4136507,1.9881127,0.7621531,-0.785277,-0.3410686,0.52401 34,1.4905001,1.6913692,6.0288431,-0.7103459,-2.9381654,1.4251549,-0.17 14938,-0.5042739,-1.2973604,1.3883974,2.046652,-2.6176643,0.520778,-1. 0847484,0.3860975,-1.6229882,-0.1023898,0.3190464,-0.3362652,0.8958731 ,-2.2033647,0.3202289,-2.9868138,-2.6442596,-0.8184141,0.2543304,-1.28 61461,1.2952559,-2.6696347,-7.4199898,-9.7246734,0.4802854,0.0858951,- 4.5349542,0.2634251,-1.527753,0.1271366,-2.9838308,0.5065982,0.2847228 ,-2.118551,0.3320793,-2.2320914,0.2279803,0.0448517,-4.8310714,0.52855 37,-5.6383833|HyperPolar=37.0710337,12.0505429,9.1505153,-2.6609225,26 .6623207,-6.4987582,8.9884766,16.599208,-14.8247131,8.3650667|PG=C01 [ X(C5H8O1)]|NImag=0||0.82594901,-0.04522081,0.24079499,0.27211458,-0.03 165195,0.62836341,-0.08479369,-0.00053288,0.01246277,0.53432907,0.0005 7710,-0.08639851,0.00000530,-0.03296499,0.55040761,0.03087880,-0.00186 737,-0.14548733,-0.07005208,0.01710938,0.43304509,-0.01266056,0.001034 92,-0.02505809,-0.16919493,-0.01516728,-0.02365623,0.42801090,0.004302 76,0.00117177,0.00208142,-0.01524426,-0.08573797,-0.00319342,0.0170291 4,0.58202590,-0.03261934,-0.00728201,-0.01223523,-0.02344925,-0.007232 50,-0.08351156,0.06181637,-0.04229550,0.56739945,-0.02980431,0.0122040 8,-0.02551775,-0.03171434,0.01401995,0.02108191,-0.09725112,0.01691601 ,0.03325279,0.59847159,0.00171046,0.00056267,-0.00073641,0.00027307,0. 00407111,0.00333960,0.01719385,-0.09776711,-0.02698733,0.03207289,0.57 817735,-0.01884305,-0.00167750,0.00551774,0.01049757,0.00161615,0.0029 2361,0.03726139,-0.02752712,-0.12767443,0.00268748,-0.01635729,0.40080 051,-0.12415093,0.00264905,0.04521536,-0.00661428,0.00253955,0.0066181 1,0.00786068,-0.00407061,0.00469887,-0.10559013,0.01395979,-0.04283381 ,0.40094412,0.00195727,-0.08649795,-0.00417586,0.00077231,0.02695443,0 .00058168,-0.00634142,0.00590653,-0.00976169,0.01769445,-0.09156598,0. 02131677,0.01366811,0.54336952,0.02685138,-0.00167845,-0.10602765,0.02 253584,0.00046479,-0.01727748,-0.00447538,0.00488916,-0.03848855,-0.04 215290,0.02271509,-0.14130006,-0.01659970,0.03712998,0.57348549,-0.000 08020,-0.00319114,0.00170425,-0.15684626,0.11464181,0.06550808,-0.0135 5122,0.01831236,0.01320207,-0.00507367,-0.00174655,-0.00156349,-0.0005 4746,0.00111297,-0.00060155,0.16859427,-0.00237052,0.00181256,0.004154 93,0.11517364,-0.16486392,-0.07419168,-0.00482375,0.00448851,0.0040582 1,-0.00160252,0.00037741,0.00031492,-0.00075640,-0.00050292,0.00063694 ,-0.12327855,0.17690107,0.02227659,-0.02427889,-0.01155431,0.06605729, -0.07549237,-0.08893384,-0.00647615,0.00894034,0.00521598,-0.00241651, -0.00049606,-0.00211507,0.00127629,0.00307270,-0.00369195,-0.07470382, 0.07816099,0.09302769,-0.00078559,0.00223121,0.00099047,-0.06872044,-0 .07167590,0.02128338,-0.01012682,-0.02984354,0.00714059,0.00082316,-0. 00047843,-0.00046426,-0.00007966,0.00082337,0.00043937,0.00696661,0.01 904947,-0.00638248,0.07619983,-0.00007015,-0.00182639,0.00135109,-0.07 098112,-0.25984670,0.06027107,-0.00131062,-0.00345989,-0.00039138,0.00 030418,0.00009156,-0.00006087,0.00000464,-0.00076175,0.00050514,-0.006 56866,-0.02030439,0.00659036,0.08014472,0.28211643,0.00982847,0.034384 93,-0.00918887,0.02355519,0.06955714,-0.06218808,-0.00477119,-0.012083 12,0.00239743,0.00042538,0.00059514,-0.00028035,-0.00011738,-0.0058339 4,-0.00265218,-0.00441554,-0.01307238,0.00473111,-0.02145720,-0.068294 11,0.06596474,-0.00085324,-0.00093306,0.00209901,-0.00869814,-0.032613 82,-0.00234186,-0.05636972,-0.04826454,-0.00614822,0.00206571,0.020675 22,0.00201359,0.00004509,-0.00050791,-0.00079138,0.00180333,0.00019579 ,0.00100478,-0.00571316,-0.00097774,-0.00337668,0.06616282,-0.00032688 ,-0.00024167,0.00043113,-0.00064791,-0.00224384,0.00001178,-0.04876823 ,-0.29531069,-0.01832299,-0.00078536,-0.01266035,-0.00078669,0.0000283 3,0.00028940,0.00025680,-0.00038029,0.00111596,-0.00002927,-0.00036501 ,0.00135649,-0.00040775,0.05243586,0.31964911,0.00008805,-0.00031305,0 .00024800,-0.00102193,-0.00674344,-0.00049975,-0.00642295,-0.01843870, -0.05528223,-0.00413999,-0.02565901,-0.00179553,0.00003729,-0.00029439 ,0.00110173,0.00036316,0.00032985,0.00053571,-0.00070742,-0.00026742,0 .00030446,0.00412754,0.02313473,0.05468956,-0.00709703,-0.00043209,0.0 0287669,-0.00561595,0.01280088,-0.02813555,-0.06351763,0.02761305,-0.0 5505198,0.00559495,-0.00944996,0.01520975,-0.00148348,0.00229067,0.002 30140,-0.00089591,0.00022186,-0.00034036,0.00214431,-0.00000228,0.0008 7760,0.00171368,-0.00256907,0.00602466,0.06767701,-0.00120142,0.000042 51,-0.00189721,-0.00127553,0.00193057,-0.00554021,0.02822893,-0.103876 28,0.10504410,-0.00416857,0.00552312,-0.01295450,0.00124389,-0.0006489 6,-0.00206409,0.00012547,0.00001998,0.00023128,0.00025843,0.00107658,- 0.00047005,0.00795033,-0.01421545,0.02875215,-0.02991133,0.10842467,-0 .00045662,-0.00014872,-0.00064360,-0.00014750,0.00144223,-0.00247871,- 0.05599599,0.10234329,-0.24689201,-0.00661273,0.01041517,-0.01888400,0 .00299914,-0.00303567,-0.00247870,-0.00033600,-0.00014728,-0.00030473, 0.00001705,-0.00031832,0.00051268,0.00123229,-0.00082082,0.00363038,0. 06049916,-0.11029897,0.26734177,-0.00031676,0.00054596,-0.00266805,-0. 00027119,0.00183479,0.00263807,-0.01233303,-0.00455070,-0.00024599,-0. 28367912,-0.08583909,0.00874076,-0.01162685,-0.00424827,0.00163793,-0. 00067292,-0.00032414,-0.00034106,0.00006265,-0.00010537,0.00011741,0.0 0087189,0.00039117,-0.00041554,-0.00015137,0.00003650,0.00042750,0.306 78409,0.00217738,-0.00038239,0.00135783,0.00134309,-0.00062695,-0.0019 5038,0.01372836,0.00369103,-0.00016308,-0.08865415,-0.08239427,0.00433 860,0.00938938,0.00252676,-0.00099570,0.00069648,0.00029561,0.00005838 ,0.00046875,0.00012843,-0.00002035,0.00001404,0.00098193,0.00062591,-0 .00032412,0.00001310,0.00006071,0.09208183,0.08562506,0.00077215,0.000 84001,-0.00699908,0.00175111,-0.00317353,-0.00371189,0.02447451,0.0100 8615,0.00087445,0.00941472,0.00390235,-0.04821315,-0.02640553,-0.00860 848,0.00293817,0.00139114,0.00022312,0.00066390,-0.00005885,0.00015304 ,0.00008854,-0.00090816,0.00015440,0.00149276,-0.00023230,0.00037026,- 0.00018338,-0.01004075,-0.00428474,0.05103502,0.00083783,0.00051832,-0 .00041221,0.00075898,0.00040890,-0.00017123,-0.00009272,0.01589854,-0. 00131604,-0.05482444,0.00581744,-0.00026336,-0.00048789,0.01733150,-0. 00174773,0.00002569,-0.00030129,0.00010621,-0.00035812,-0.00021203,0.0 0022047,-0.00125234,0.00135061,0.00201342,0.00090264,-0.00054284,-0.00 054144,0.00223944,-0.03194060,0.00222415,0.05304776,-0.00054744,-0.000 36006,0.00059473,-0.00022411,0.00022658,0.00006936,-0.00046682,-0.0122 5910,-0.00040656,0.00586008,-0.30469281,0.01953946,0.00010594,-0.00667 456,0.00098457,0.00020311,0.00024381,-0.00010528,0.00065723,0.00017391 ,-0.00009306,0.00169060,0.00070348,-0.00196751,-0.00019188,0.00107986, -0.00028403,-0.00027034,-0.01097978,0.00073603,-0.00871387,0.33028849, 0.00153996,0.00068129,-0.00132370,-0.00101195,0.00048220,0.00045028,0. 00018552,-0.02950906,-0.00003684,-0.00004571,0.01899790,-0.04744764,-0 .00125310,0.02877439,-0.00427719,-0.00005073,0.00018117,-0.00002756,0. 00035639,0.00021684,0.00015330,0.00402218,-0.00237895,-0.00384203,-0.0 0094461,0.00028342,0.00136403,0.00003336,0.00134356,-0.00013090,0.0012 9940,-0.02025971,0.05716395,-0.00869275,-0.03313507,0.00858682,-0.0016 9529,0.00525109,0.00110342,-0.00021451,-0.00042275,0.00070840,0.004197 53,0.02119288,-0.00712527,-0.05996160,-0.06638929,0.02097059,0.0001923 0,-0.00017945,0.00120000,0.00000176,-0.00010333,-0.00116198,0.00024655 ,-0.00014371,0.00001260,0.00007636,-0.00014177,0.00010813,0.00105729,0 .00025318,0.00129752,-0.00150945,0.00121697,-0.00461131,0.06504424,-0. 00073283,0.00133326,-0.00024876,-0.00044035,-0.00109189,0.00003827,-0. 00000684,0.00012176,-0.00044286,-0.00053340,-0.00803165,0.00224656,-0. 05776369,-0.26154025,0.07006080,-0.00014875,0.00000896,-0.00011886,-0. 00002495,-0.00003942,0.00021314,-0.00014490,0.00023266,0.00033027,-0.0 0009205,0.00017984,0.00014874,0.00027051,0.00106117,-0.00030277,0.0010 8150,0.00101156,0.00176578,0.06419681,0.28498086,0.00345395,0.00966804 ,-0.00444726,0.00086231,-0.00291304,-0.00070228,-0.00003468,0.00061150 ,0.00072888,0.00561526,0.02365342,-0.00735455,0.01984648,0.07407787,-0 .06926043,0.00011641,0.00017047,-0.00060564,-0.00026476,0.00008114,0.0 0054344,0.00004140,-0.00060253,-0.00050986,-0.00013272,-0.00042579,0.0 0002386,0.00040709,-0.00049880,0.00161372,-0.00203395,0.00083910,-0.00 355450,-0.01941121,-0.08027823,0.07425684,-0.00020751,0.02218522,0.025 34630,-0.00350051,-0.00309731,0.00204682,-0.00351100,0.00172008,-0.002 56842,0.00329558,-0.01339208,-0.01355923,-0.04911477,0.01786894,0.0155 6726,-0.00009371,-0.00001549,0.00034534,-0.00008902,0.00006569,0.00133 105,-0.00000507,0.00004674,0.00016008,0.00079339,-0.00027852,-0.000860 26,-0.00060035,-0.00014903,-0.00049087,0.00108818,0.00005803,0.0012442 0,0.00148849,-0.00592294,-0.00748960,0.04851591,-0.00303126,-0.0003137 3,0.00164794,-0.00002381,-0.00018166,0.00074456,0.00084247,-0.00014345 ,0.00220964,-0.00244305,0.00688916,0.00905194,0.01651311,-0.14878865,- 0.13251655,-0.00006614,-0.00002142,0.00001923,-0.00010709,-0.00001363, 0.00009970,-0.00003476,0.00023463,0.00034808,-0.00022037,0.00035993,0. 00057836,0.00017151,0.00004566,-0.00015144,-0.00042474,0.00113677,-0.0 0022412,0.00348274,-0.01897558,-0.02405435,-0.01576429,0.15922605,0.00 177064,-0.00473440,-0.00929853,0.00031510,0.00002697,-0.00106238,-0.00 180419,0.00197490,-0.00315726,0.00462715,-0.01321558,-0.01403053,0.014 91625,-0.13239101,-0.21273836,0.00026259,0.00006176,-0.00030594,0.0002 2214,0.00009859,-0.00030174,-0.00006904,-0.00020164,0.00001246,0.00075 384,-0.00063072,-0.00086661,-0.00043587,0.00006505,-0.00062502,0.00061 365,0.00026865,0.00122982,-0.00122090,0.00626031,0.00888010,-0.0185458 6,0.14141287,0.23078114,-0.55734429,0.04207630,-0.31774015,0.00257699, 0.00344522,-0.02680163,0.00295168,0.00060445,0.00058014,-0.00651139,-0 .00198948,0.00824192,-0.04919285,0.00396731,-0.02393512,0.00017916,-0. 00098864,-0.00160612,-0.00032551,-0.00018794,-0.00105561,-0.00001739,- 0.00026624,-0.00011896,-0.00014096,-0.00032359,-0.00033273,-0.00136377 ,0.00091541,-0.00318885,-0.00037556,0.00062250,-0.00076361,-0.00023091 ,0.00026188,-0.00097600,0.00194039,0.00110570,-0.00140550,0.60785441,0 .04277636,-0.06969708,0.02708581,0.00477284,0.01740114,0.00457736,-0.0 0117273,0.00114896,0.00197395,-0.00088457,0.00141978,0.00093957,0.0024 8891,0.01793441,-0.00038848,0.00028788,0.00042879,0.00344746,-0.001138 25,0.00130876,-0.00457529,0.00051489,0.00010834,0.00016254,0.00026669, 0.00009052,0.00006531,0.00000564,0.00001465,0.00005560,-0.00027144,0.0 0010185,-0.00035471,0.00492171,0.00074870,-0.00032881,-0.00332504,0.00 054590,0.00100423,-0.04924289,0.02844527,-0.31765558,0.02805808,-0.326 92358,-0.04235447,0.00485071,-0.03056568,0.00495705,0.00212015,-0.0093 3807,0.00378090,-0.00016699,-0.00014655,-0.00839828,-0.00085237,0.0206 6716,-0.00087656,-0.00088102,0.00336465,-0.00111441,0.00006482,-0.0000 8448,-0.00090547,-0.00043820,-0.00008567,-0.00370558,-0.00039967,-0.00 014097,0.00014514,0.00006300,0.00115688,0.00000865,0.00008426,0.000278 98,-0.00045680,0.00032761,0.00038770,-0.00252682,0.00083415,0.00148286 ,0.36910222,-0.03366455,0.33994678||-0.00014893,-0.00006623,-0.0001058 5,0.00005792,0.00000886,0.00000167,-0.00005061,-0.00011118,-0.00000547 ,-0.00001385,0.00011137,-0.00003482,0.00002258,0.00003946,0.00005549,- 0.00001858,-0.00001382,0.00001794,-0.00000470,-0.00001400,-0.00000835, 0.00001560,0.00000167,-0.00000847,0.00002069,0.00000668,0.00002965,0.0 0003307,-0.00001021,0.00000830,-0.00000200,-0.00000237,0.00001736,0.00 000492,0.00001520,-0.00000550,0.00000241,0.00001568,-0.00001963,0.0000 8148,0.00001890,0.00005769|||@ MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 1 hours 4 minutes 10.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 02:19:20 2010.