Entering Gaussian System, Link 0=g03 Input=a0004.gjf Output=a0004.log Initial command: l1.exe .\gxx.inp a0004.log /scrdir=.\ Entering Link 1 = l1.exe PID= 4016. 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 13-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; --------------------------- Butyric acid(CH3(CH2)2COOH) --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.8278 0.72352 0.36554 O -0.77656 0.67288 1.57469 H 0.55648 0.69865 -1.24346 C 0.05507 -0.03735 -0.59971 H -0.59926 -0.61075 -1.27066 C 1.0695 -0.94596 0.09725 H 1.68918 -0.34107 0.76948 H 0.5336 -1.65376 0.74051 H 2.67153 -2.34598 -0.37411 C 1.95451 -1.70353 -0.89675 H 2.52626 -1.01408 -1.53025 H 1.35716 -2.34232 -1.55907 O -1.72332 1.50625 -0.29112 H -2.24356 1.95625 0.40112 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 -0.827798 0.723518 0.365538 2 8 0 -0.776559 0.672877 1.574688 3 1 0 0.556478 0.698651 -1.243457 4 6 0 0.055067 -0.037350 -0.599713 5 1 0 -0.599260 -0.610752 -1.270659 6 6 0 1.069495 -0.945958 0.097247 7 1 0 1.689182 -0.341071 0.769477 8 1 0 0.533595 -1.653757 0.740511 9 1 0 2.671527 -2.345983 -0.374108 10 6 0 1.954513 -1.703533 -0.896755 11 1 0 2.526260 -1.014081 -1.530254 12 1 0 1.357161 -2.342318 -1.559071 13 8 0 -1.723323 1.506247 -0.291120 14 1 0 -2.243556 1.956253 0.401117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.211295 0.000000 3 H 2.122664 3.117626 0.000000 4 C 1.513301 2.433936 1.098871 0.000000 5 H 2.123593 3.126522 1.746714 1.098682 0.000000 6 C 2.541428 2.865550 2.182983 1.529832 2.183638 7 H 2.762555 2.785020 2.532972 2.153430 3.077637 8 H 2.765038 2.797424 3.077414 2.153593 2.532987 9 H 4.713193 4.980022 3.807755 3.496648 3.809577 10 C 3.901950 4.383390 2.800927 2.544070 2.802808 11 H 4.226463 4.836849 2.625976 2.815440 3.162110 12 H 4.228181 4.844028 3.160412 2.815794 2.628514 13 O 1.358612 2.252134 2.599355 2.374993 2.589343 14 H 1.877570 2.275171 3.482295 3.203090 3.476789 6 7 8 9 10 6 C 0.000000 7 H 1.096263 0.000000 8 H 1.096338 1.749104 0.000000 9 H 2.179163 2.508477 2.508446 0.000000 10 C 1.531409 2.168647 2.168438 1.095450 0.000000 11 H 2.185307 2.538189 3.088085 1.769672 1.097069 12 H 2.185397 3.088262 2.537805 1.769663 1.097060 13 O 3.736839 4.022765 4.017905 5.844763 4.918938 14 H 4.414915 4.569444 4.567267 6.577860 5.718591 11 12 13 14 11 H 0.000000 12 H 1.769700 0.000000 13 O 5.093767 5.090042 0.000000 14 H 5.941736 5.940136 0.975880 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.156204 0.074416 0.000972 2 8 0 1.393654 1.262207 0.003376 3 1 0 -0.276690 -1.218078 0.885266 4 6 0 -0.216146 -0.563330 0.004836 5 1 0 -0.274545 -1.236694 -0.861347 6 6 0 -1.356309 0.456615 -0.006498 7 1 0 -1.252317 1.119333 0.860556 8 1 0 -1.252818 1.099601 -0.888436 9 1 0 -3.533841 0.540892 -0.006916 10 6 0 -2.735432 -0.209100 0.001102 11 1 0 -2.874234 -0.832779 0.892908 12 1 0 -2.874745 -0.852235 -0.876684 13 8 0 2.139888 -0.862691 -0.003832 14 1 0 2.980955 -0.367770 -0.004172 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9777265 1.8180897 1.5552637 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 2.184909074771 0.140626092204 0.001836643853 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.184909074771 0.140626092204 0.001836643853 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.184909074771 0.140626092204 0.001836643853 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.184909074771 0.140626092204 0.001836643853 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 2.633625172916 2.385225303100 0.006379038567 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 O2 Shell 6 SP 3 bf 17 - 20 2.633625172916 2.385225303100 0.006379038567 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 O2 Shell 7 SP 1 bf 21 - 24 2.633625172916 2.385225303100 0.006379038567 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 2.633625172916 2.385225303100 0.006379038567 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -0.522868986363 -2.301832958686 1.672910859604 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -0.522868986363 -2.301832958686 1.672910859604 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 -0.408457666434 -1.064539460005 0.009139620122 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 12 SP 3 bf 34 - 37 -0.408457666434 -1.064539460005 0.009139620122 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 13 SP 1 bf 38 - 41 -0.408457666434 -1.064539460005 0.009139620122 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 -0.408457666434 -1.064539460005 0.009139620122 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -0.518815405155 -2.337012207280 -1.627709631697 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -0.518815405155 -2.337012207280 -1.627709631697 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 -2.563052745877 0.862876866769 -0.012279059083 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 18 SP 3 bf 51 - 54 -2.563052745877 0.862876866769 -0.012279059083 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 19 SP 1 bf 55 - 58 -2.563052745877 0.862876866769 -0.012279059083 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 -2.563052745877 0.862876866769 -0.012279059083 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -2.366535943184 2.115233127110 1.626216100605 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -2.366535943184 2.115233127110 1.626216100605 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -2.367482350970 2.077944446279 -1.678900627457 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -2.367482350970 2.077944446279 -1.678900627457 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -6.677992308885 1.022138048080 -0.013069050409 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -6.677992308885 1.022138048080 -0.013069050409 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 27 S 6 bf 71 - 71 -5.169217644191 -0.395142477827 0.002082947610 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 C10 Shell 28 SP 3 bf 72 - 75 -5.169217644191 -0.395142477827 0.002082947610 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 C10 Shell 29 SP 1 bf 76 - 79 -5.169217644191 -0.395142477827 0.002082947610 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 30 D 1 bf 80 - 85 -5.169217644191 -0.395142477827 0.002082947610 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -5.431515556810 -1.573724373475 1.687352404614 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 -5.431515556810 -1.573724373475 1.687352404614 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 -5.432481681127 -1.610491239222 -1.656693252478 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 -5.432481681127 -1.610491239222 -1.656693252478 0.1612777588D+00 0.1000000000D+01 Atom O13 Shell 35 S 6 bf 90 - 90 4.043802003159 -1.630249934001 -0.007242089033 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 O13 Shell 36 SP 3 bf 91 - 94 4.043802003159 -1.630249934001 -0.007242089033 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 O13 Shell 37 SP 1 bf 95 - 98 4.043802003159 -1.630249934001 -0.007242089033 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O13 Shell 38 D 1 bf 99 - 104 4.043802003159 -1.630249934001 -0.007242089033 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 5.633188714281 -0.694983922446 -0.007883314061 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 5.633188714281 -0.694983922446 -0.007883314061 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 237.6150677625 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) (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) 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) = -307.710348748 A.U. after 14 cycles Convg = 0.3496D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 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. 20 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.98D-15 Conv= 1.00D-12. Inverted reduced A of dimension 233 with in-core refinement. Isotropic polarizability for W= 0.000000 47.49 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19407 -19.13854 -10.31950 -10.20132 -10.18677 Alpha occ. eigenvalues -- -10.17877 -1.10262 -1.01254 -0.79963 -0.71983 Alpha occ. eigenvalues -- -0.62686 -0.57435 -0.49123 -0.48333 -0.47715 Alpha occ. eigenvalues -- -0.43385 -0.42027 -0.39684 -0.38213 -0.35529 Alpha occ. eigenvalues -- -0.34606 -0.33598 -0.31682 -0.27424 Alpha virt. eigenvalues -- 0.01196 0.07704 0.09086 0.13396 0.13905 Alpha virt. eigenvalues -- 0.15403 0.17499 0.18535 0.20055 0.21923 Alpha virt. eigenvalues -- 0.22708 0.26355 0.31513 0.35558 0.51808 Alpha virt. eigenvalues -- 0.53093 0.54503 0.54636 0.55854 0.62054 Alpha virt. eigenvalues -- 0.64684 0.66646 0.68404 0.68759 0.76626 Alpha virt. eigenvalues -- 0.79347 0.81530 0.84265 0.85998 0.87844 Alpha virt. eigenvalues -- 0.88274 0.90531 0.92224 0.94026 0.94597 Alpha virt. eigenvalues -- 0.95516 0.96664 0.98321 1.04765 1.09185 Alpha virt. eigenvalues -- 1.12076 1.25634 1.35971 1.40269 1.41729 Alpha virt. eigenvalues -- 1.46802 1.54380 1.60500 1.66490 1.70161 Alpha virt. eigenvalues -- 1.75747 1.77894 1.80198 1.83513 1.86420 Alpha virt. eigenvalues -- 1.92649 1.93990 1.95553 1.96738 2.02996 Alpha virt. eigenvalues -- 2.04733 2.10253 2.20557 2.30422 2.31799 Alpha virt. eigenvalues -- 2.34865 2.39787 2.45744 2.46860 2.58618 Alpha virt. eigenvalues -- 2.63379 2.64823 2.73124 2.87507 2.97786 Alpha virt. eigenvalues -- 3.10427 3.82528 4.07318 4.13074 4.26385 Alpha virt. eigenvalues -- 4.38999 4.54916 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.19407 -19.13854 -10.31950 -10.20132 -10.18677 1 1 C 1S 0.00001 -0.00002 0.99296 -0.00115 0.00000 2 2S 0.00040 0.00038 0.04830 -0.00036 -0.00005 3 2PX 0.00026 0.00001 0.00090 0.00010 0.00002 4 2PY -0.00023 -0.00009 0.00011 0.00010 -0.00005 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00189 -0.00277 -0.00784 0.00559 -0.00185 7 3PX -0.00108 -0.00120 0.00481 -0.00401 0.00022 8 3PY 0.00231 -0.00423 0.00370 -0.00044 -0.00005 9 3PZ 0.00001 -0.00001 -0.00001 0.00001 0.00000 10 4XX -0.00001 -0.00009 -0.00888 -0.00047 -0.00004 11 4YY 0.00012 -0.00092 -0.00805 -0.00028 -0.00008 12 4ZZ -0.00001 -0.00007 -0.00952 -0.00017 -0.00001 13 4XY 0.00000 -0.00020 -0.00008 -0.00018 0.00001 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 O 1S -0.00004 0.99270 -0.00009 0.00001 -0.00005 17 2S 0.00022 0.02549 0.00066 0.00000 -0.00022 18 2PX -0.00005 -0.00019 0.00007 -0.00005 0.00005 19 2PY 0.00002 -0.00116 -0.00001 0.00000 0.00002 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00134 0.01526 -0.00459 -0.00042 0.00116 22 3PX 0.00039 -0.00035 -0.00042 0.00072 -0.00022 23 3PY 0.00031 -0.00196 0.00246 -0.00007 -0.00044 24 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 25 4XX 0.00010 -0.00827 0.00046 0.00002 -0.00014 26 4YY 0.00000 -0.00769 -0.00015 0.00015 -0.00007 27 4ZZ 0.00014 -0.00831 0.00056 -0.00008 -0.00019 28 4XY 0.00000 0.00013 0.00007 -0.00010 0.00005 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 H 1S 0.00005 0.00003 -0.00020 0.00012 -0.00020 32 2S -0.00001 0.00006 0.00030 0.00290 0.00007 33 4 C 1S 0.00000 0.00000 0.00086 0.99302 -0.00752 34 2S 0.00006 0.00002 -0.00030 0.05058 -0.00079 35 2PX 0.00006 0.00006 -0.00027 0.00026 0.00009 36 2PY -0.00004 -0.00001 -0.00016 0.00001 -0.00014 37 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 3S 0.00081 -0.00074 0.00557 -0.02168 0.00625 39 3PX -0.00005 -0.00130 0.00328 -0.00082 -0.00172 40 3PY 0.00021 0.00061 0.00111 -0.00177 0.00214 41 3PZ -0.00002 0.00001 -0.00002 0.00000 -0.00002 42 4XX -0.00004 -0.00002 -0.00036 -0.00900 -0.00020 43 4YY -0.00003 0.00002 -0.00024 -0.00902 -0.00022 44 4ZZ 0.00000 -0.00003 -0.00014 -0.00884 -0.00007 45 4XY -0.00003 -0.00002 -0.00007 -0.00001 0.00019 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 H 1S 0.00005 0.00003 -0.00020 0.00011 -0.00020 49 2S -0.00003 0.00006 0.00029 0.00290 0.00006 50 6 C 1S 0.00003 0.00001 -0.00002 0.00725 0.99294 51 2S 0.00013 0.00004 -0.00007 0.00004 0.05017 52 2PX 0.00005 0.00002 -0.00011 0.00001 0.00005 53 2PY 0.00001 0.00004 -0.00002 0.00011 -0.00015 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00059 -0.00065 -0.00038 0.00526 -0.02036 56 3PX -0.00072 -0.00036 0.00066 0.00173 -0.00032 57 3PY 0.00001 0.00019 0.00014 -0.00179 0.00148 58 3PZ 0.00000 -0.00001 0.00000 0.00002 -0.00002 59 4XX 0.00000 0.00008 -0.00002 -0.00032 -0.00899 60 4YY 0.00005 -0.00001 0.00004 -0.00035 -0.00892 61 4ZZ 0.00004 0.00002 -0.00004 -0.00016 -0.00880 62 4XY 0.00003 0.00005 -0.00004 0.00013 0.00004 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00006 0.00007 -0.00005 -0.00018 0.00010 66 2S 0.00004 -0.00001 0.00003 0.00008 0.00285 67 8 H 1S 0.00006 0.00006 -0.00005 -0.00018 0.00010 68 2S 0.00004 -0.00001 0.00004 0.00009 0.00285 69 9 H 1S 0.00002 0.00000 -0.00001 -0.00002 -0.00015 70 2S 0.00001 -0.00010 0.00020 0.00026 -0.00015 71 10 C 1S 0.00001 0.00001 -0.00005 -0.00010 0.01312 72 2S 0.00003 0.00006 -0.00020 -0.00011 0.00038 73 2PX -0.00001 0.00003 -0.00003 -0.00012 -0.00006 74 2PY 0.00000 -0.00002 0.00005 0.00002 -0.00008 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S -0.00034 -0.00025 0.00121 -0.00006 0.00475 77 3PX -0.00011 -0.00021 0.00068 -0.00011 0.00204 78 3PY -0.00015 0.00007 -0.00015 -0.00022 0.00092 79 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 80 4XX 0.00000 0.00000 0.00000 -0.00006 -0.00047 81 4YY -0.00001 0.00002 -0.00007 0.00001 -0.00034 82 4ZZ 0.00002 0.00003 -0.00006 -0.00009 -0.00020 83 4XY -0.00001 -0.00001 0.00002 -0.00003 -0.00016 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00002 -0.00007 0.00001 -0.00019 87 2S -0.00001 0.00003 -0.00013 -0.00025 0.00005 88 12 H 1S 0.00000 0.00002 -0.00007 0.00001 -0.00019 89 2S -0.00001 0.00003 -0.00013 -0.00025 0.00005 90 13 O 1S 0.99271 0.00010 -0.00001 -0.00005 -0.00004 91 2S 0.02581 0.00008 0.00039 -0.00030 -0.00018 92 2PX 0.00025 -0.00005 0.00013 0.00009 0.00005 93 2PY 0.00093 -0.00004 0.00001 -0.00004 0.00001 94 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 3S 0.01301 -0.00056 -0.00122 0.00117 0.00091 96 3PX -0.00092 0.00049 0.00023 -0.00040 -0.00043 97 3PY 0.00045 0.00032 -0.00176 0.00042 0.00013 98 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XX -0.00813 0.00006 -0.00016 -0.00007 -0.00007 100 4YY -0.00820 0.00000 -0.00033 -0.00006 -0.00013 101 4ZZ -0.00816 0.00002 0.00047 -0.00026 -0.00014 102 4XY -0.00005 0.00001 0.00049 -0.00002 -0.00005 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00042 -0.00005 0.00029 -0.00001 0.00002 106 2S -0.00103 -0.00004 0.00001 0.00038 0.00006 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.17877 -1.10262 -1.01254 -0.79963 -0.71983 1 1 C 1S -0.00003 -0.11747 -0.05409 -0.03767 0.06802 2 2S -0.00018 0.22879 0.10681 0.07825 -0.14544 3 2PX 0.00001 0.09296 -0.03352 -0.09932 0.10187 4 2PY 0.00000 0.02424 0.23231 -0.07413 0.11128 5 2PZ 0.00000 -0.00015 0.00067 0.00012 -0.00022 6 3S 0.00123 0.05229 0.04081 0.05076 -0.09816 7 3PX -0.00107 -0.02494 -0.00682 -0.01404 0.02220 8 3PY -0.00020 -0.00560 -0.04399 -0.01528 0.02854 9 3PZ 0.00000 0.00005 -0.00008 0.00003 -0.00007 10 4XX -0.00001 -0.00405 -0.02124 0.00635 -0.00147 11 4YY -0.00006 0.01108 0.01642 -0.00512 0.00418 12 4ZZ -0.00009 -0.02063 -0.00983 -0.00274 0.00579 13 4XY 0.00002 -0.00896 0.02256 0.00360 -0.00272 14 4XZ 0.00000 -0.00007 0.00009 -0.00003 0.00004 15 4YZ 0.00000 0.00011 0.00002 -0.00003 0.00002 16 2 O 1S -0.00002 -0.10304 -0.16893 0.02987 -0.03055 17 2S -0.00007 0.22277 0.36293 -0.06712 0.06939 18 2PX 0.00001 -0.00892 -0.03410 -0.02090 0.02434 19 2PY 0.00000 -0.09936 -0.12696 0.01000 0.00619 20 2PZ 0.00000 -0.00022 -0.00023 0.00008 -0.00012 21 3S 0.00026 0.20153 0.36807 -0.06788 0.07224 22 3PX 0.00009 0.00461 -0.01333 -0.01015 0.01227 23 3PY -0.00005 -0.03749 -0.04624 0.00058 0.00949 24 3PZ 0.00000 -0.00011 -0.00008 0.00002 -0.00002 25 4XX -0.00004 -0.00627 -0.00867 0.00174 -0.00068 26 4YY -0.00004 0.00906 0.00439 0.00012 -0.00237 27 4ZZ -0.00009 -0.00422 -0.00766 0.00058 -0.00018 28 4XY -0.00002 0.00051 0.00495 0.00258 -0.00317 29 4XZ 0.00000 0.00001 0.00002 0.00000 0.00000 30 4YZ 0.00000 0.00004 0.00002 -0.00001 0.00001 31 3 H 1S -0.00004 0.00575 0.00100 0.07657 -0.06824 32 2S -0.00030 0.00051 -0.00167 0.01196 -0.01288 33 4 C 1S 0.00015 -0.01632 -0.00587 -0.13715 0.10043 34 2S -0.00009 0.02905 0.01071 0.26148 -0.19703 35 2PX 0.00014 0.02332 0.00288 -0.01589 -0.09849 36 2PY 0.00005 0.00830 0.01458 0.03030 0.01789 37 2PZ 0.00000 -0.00005 0.00001 -0.00025 -0.00028 38 3S -0.00053 0.00975 -0.00562 0.21887 -0.18202 39 3PX -0.00099 0.00031 -0.02342 -0.00565 -0.02271 40 3PY -0.00073 0.00065 0.01192 0.00429 0.00886 41 3PZ 0.00000 -0.00005 0.00024 -0.00003 -0.00010 42 4XX -0.00005 0.00600 -0.00036 0.00050 0.00244 43 4YY -0.00004 0.00036 0.00246 -0.00017 0.00299 44 4ZZ -0.00005 -0.00084 -0.00086 -0.00177 -0.00111 45 4XY -0.00004 0.00313 0.00339 -0.00383 -0.00627 46 4XZ 0.00000 -0.00002 0.00002 0.00004 0.00006 47 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00005 48 5 H 1S -0.00004 0.00578 0.00097 0.07651 -0.06827 49 2S -0.00030 0.00045 -0.00151 0.01189 -0.01282 50 6 C 1S -0.01336 -0.00282 -0.00432 -0.12943 -0.06480 51 2S -0.00090 0.00667 0.00849 0.24555 0.12520 52 2PX 0.00017 0.00500 0.00387 0.01702 -0.10767 53 2PY 0.00010 -0.00109 -0.00031 -0.04349 0.00699 54 2PZ 0.00000 0.00003 0.00004 0.00048 -0.00010 55 3S 0.00461 -0.00065 -0.01267 0.19035 0.11078 56 3PX -0.00206 -0.00717 0.00887 -0.00081 -0.02168 57 3PY -0.00093 -0.00131 0.00905 -0.00517 0.00351 58 3PZ 0.00001 0.00000 -0.00024 0.00005 -0.00003 59 4XX -0.00022 0.00092 0.00108 0.00216 0.00031 60 4YY -0.00008 0.00045 -0.00025 0.00025 -0.00266 61 4ZZ 0.00002 0.00012 0.00004 -0.00271 -0.00002 62 4XY -0.00011 -0.00008 0.00006 -0.00238 0.01043 63 4XZ 0.00000 0.00000 0.00000 0.00003 -0.00012 64 4YZ 0.00000 -0.00001 0.00001 -0.00004 0.00003 65 7 H 1S -0.00015 0.00201 0.00231 0.06768 0.03943 66 2S 0.00001 0.00121 0.00155 0.00923 0.00958 67 8 H 1S -0.00015 0.00199 0.00225 0.06770 0.03947 68 2S 0.00001 0.00121 0.00141 0.00931 0.00959 69 9 H 1S -0.00006 0.00034 -0.00022 0.04095 0.08847 70 2S 0.00255 0.00048 -0.00222 0.00619 0.02214 71 10 C 1S 0.99284 -0.00029 -0.00066 -0.08295 -0.13563 72 2S 0.04998 0.00109 0.00062 0.15683 0.25937 73 2PX 0.00004 0.00032 0.00153 0.04735 0.01311 74 2PY -0.00005 0.00019 0.00016 0.01447 0.01486 75 2PZ 0.00000 0.00000 0.00000 -0.00017 -0.00017 76 3S -0.01730 -0.00423 0.01105 0.12105 0.23819 77 3PX -0.00109 -0.00151 0.00273 0.00623 -0.00009 78 3PY -0.00018 -0.00230 0.00433 0.00153 0.00107 79 3PZ 0.00000 0.00004 -0.00001 0.00000 -0.00003 80 4XX -0.00919 -0.00003 0.00035 0.00457 -0.00044 81 4YY -0.00909 -0.00006 0.00002 -0.00066 0.00036 82 4ZZ -0.00908 0.00009 -0.00008 -0.00157 -0.00026 83 4XY -0.00007 -0.00007 0.00026 0.00258 0.00020 84 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00000 85 4YZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 86 11 H 1S -0.00001 0.00017 0.00013 0.04465 0.08403 87 2S 0.00280 -0.00036 0.00035 0.00902 0.01941 88 12 H 1S -0.00001 0.00017 0.00013 0.04465 0.08403 89 2S 0.00280 -0.00035 0.00039 0.00903 0.01939 90 13 O 1S -0.00001 -0.16129 0.12971 0.01524 -0.02247 91 2S -0.00005 0.35665 -0.28780 -0.03470 0.05165 92 2PX 0.00001 -0.01138 -0.01485 -0.05786 0.14207 93 2PY -0.00001 0.10668 -0.05326 -0.01358 0.00948 94 2PZ 0.00000 0.00034 -0.00013 0.00011 -0.00036 95 3S 0.00027 0.34245 -0.30397 -0.04479 0.07026 96 3PX -0.00003 -0.00548 -0.00424 -0.02378 0.06355 97 3PY 0.00013 0.05654 -0.02107 -0.00740 0.00605 98 3PZ 0.00000 0.00018 -0.00006 0.00002 -0.00013 99 4XX -0.00005 0.01093 -0.00802 0.00049 0.00037 100 4YY 0.00000 0.00924 0.00247 -0.00163 0.00126 101 4ZZ -0.00005 -0.00850 0.00588 0.00073 -0.00108 102 4XY -0.00001 -0.00010 -0.00733 -0.00464 0.01075 103 4XZ 0.00000 -0.00005 0.00001 -0.00001 0.00003 104 4YZ 0.00000 0.00006 0.00000 0.00000 -0.00002 105 14 H 1S -0.00001 0.09364 -0.08006 -0.03436 0.07493 106 2S 0.00011 -0.00198 0.00410 -0.00820 0.02291 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.62686 -0.57435 -0.49123 -0.48333 -0.47715 1 1 C 1S 0.07548 0.05181 0.07195 0.00064 -0.05227 2 2S -0.16735 -0.12037 -0.16779 -0.00140 0.12964 3 2PX -0.04461 -0.11632 0.27449 0.00851 0.20977 4 2PY 0.13062 0.08823 -0.11774 -0.00164 0.12485 5 2PZ 0.00017 0.00150 -0.00437 0.21404 -0.00260 6 3S -0.12637 -0.07588 -0.14613 -0.00172 0.07521 7 3PX 0.00954 -0.01737 0.09803 0.00310 0.07294 8 3PY 0.03299 0.00146 0.00914 0.00067 0.04340 9 3PZ -0.00007 0.00041 -0.00175 0.09777 -0.00106 10 4XX 0.00879 0.00674 0.00276 0.00015 0.00683 11 4YY -0.00149 0.00015 0.01456 0.00002 -0.01636 12 4ZZ 0.00832 0.00675 0.00286 -0.00001 -0.00684 13 4XY 0.00609 0.01602 -0.00512 -0.00018 0.00646 14 4XZ 0.00004 -0.00001 0.00001 -0.00029 -0.00003 15 4YZ -0.00004 -0.00007 0.00008 -0.00098 -0.00004 16 2 O 1S -0.02168 -0.02575 -0.06669 -0.00023 0.07619 17 2S 0.04829 0.05552 0.14804 0.00064 -0.15966 18 2PX -0.01318 -0.01428 0.20212 0.00496 0.08358 19 2PY 0.03543 0.04436 0.18406 -0.00026 -0.30787 20 2PZ -0.00001 0.00067 -0.00225 0.14758 -0.00266 21 3S 0.05922 0.09042 0.23851 0.00010 -0.32360 22 3PX -0.00715 -0.00575 0.10951 0.00278 0.05475 23 3PY 0.02315 0.02222 0.09741 0.00008 -0.15158 24 3PZ 0.00003 0.00034 -0.00121 0.08110 -0.00149 25 4XX 0.00202 0.00038 -0.00497 -0.00007 0.00024 26 4YY -0.00589 -0.00707 -0.01416 0.00011 0.02651 27 4ZZ -0.00019 -0.00068 0.00160 0.00000 0.00012 28 4XY 0.00103 0.00241 -0.01645 -0.00039 -0.00484 29 4XZ 0.00000 -0.00001 0.00002 -0.00243 0.00002 30 4YZ -0.00001 -0.00007 0.00018 -0.01215 0.00023 31 3 H 1S 0.00956 0.10828 0.08397 0.13377 0.02278 32 2S 0.00108 0.04810 0.05536 0.09539 0.00744 33 4 C 1S -0.02795 -0.08525 -0.01359 -0.00005 -0.01361 34 2S 0.05241 0.17279 0.02374 -0.00006 0.02141 35 2PX -0.12451 -0.01066 -0.19099 -0.00463 -0.10650 36 2PY 0.05045 -0.12836 -0.20067 -0.00167 -0.02636 37 2PZ -0.00035 0.00222 -0.00450 0.28957 -0.00259 38 3S 0.06451 0.18251 0.05129 0.00109 0.08339 39 3PX -0.02680 -0.01303 -0.05243 -0.00140 -0.05976 40 3PY 0.01664 -0.05262 -0.08804 -0.00043 0.01467 41 3PZ -0.00001 0.00108 -0.00209 0.12811 -0.00170 42 4XX -0.00669 -0.01260 -0.00727 -0.00009 -0.00148 43 4YY 0.00492 -0.00175 -0.00017 -0.00022 -0.00028 44 4ZZ -0.00029 0.00861 0.00987 0.00041 0.00175 45 4XY -0.00800 0.00502 -0.01057 -0.00024 -0.00065 46 4XZ 0.00009 -0.00004 0.00000 0.00136 0.00003 47 4YZ -0.00007 0.00011 0.00031 -0.00947 0.00007 48 5 H 1S 0.00929 0.10753 0.08969 -0.13009 0.02512 49 2S 0.00109 0.04783 0.05920 -0.09291 0.00854 50 6 C 1S -0.08988 0.09614 -0.01921 -0.00072 -0.00310 51 2S 0.17854 -0.19530 0.04130 0.00157 0.01193 52 2PX 0.09702 0.01029 -0.04513 -0.00166 0.01048 53 2PY 0.03031 -0.13595 -0.08583 0.00052 -0.08874 54 2PZ -0.00031 0.00188 -0.00346 0.21837 -0.00206 55 3S 0.17603 -0.20940 0.04677 0.00176 -0.01737 56 3PX 0.03558 0.01463 -0.02059 -0.00130 -0.03163 57 3PY 0.01396 -0.04355 -0.03797 0.00014 -0.02693 58 3PZ -0.00016 0.00051 -0.00137 0.08988 -0.00089 59 4XX -0.01043 0.01021 -0.00700 -0.00021 -0.00139 60 4YY 0.00024 0.00401 0.00563 0.00022 0.00206 61 4ZZ 0.00350 -0.00829 -0.00178 -0.00012 -0.00271 62 4XY -0.00641 -0.00436 -0.00155 0.00004 -0.00128 63 4XZ 0.00008 0.00006 -0.00009 0.00445 -0.00004 64 4YZ 0.00004 -0.00015 -0.00018 0.00459 -0.00015 65 7 H 1S 0.07705 -0.11345 -0.01470 0.09586 -0.02683 66 2S 0.02645 -0.04709 -0.00834 0.06652 -0.02827 67 8 H 1S 0.07702 -0.11377 -0.01083 -0.09605 -0.02402 68 2S 0.02643 -0.04753 -0.00590 -0.06709 -0.02583 69 9 H 1S -0.09438 0.03438 -0.06204 -0.00167 -0.03955 70 2S -0.03517 0.01544 -0.03402 -0.00094 -0.02518 71 10 C 1S 0.10546 -0.04535 0.01784 0.00050 0.00509 72 2S -0.20792 0.08982 -0.03562 -0.00095 -0.00799 73 2PX 0.08638 -0.07057 0.10631 0.00325 0.05199 74 2PY 0.03665 -0.08138 -0.01224 0.00150 -0.03973 75 2PZ -0.00041 0.00104 -0.00222 0.12672 -0.00138 76 3S -0.20819 0.10683 -0.05192 -0.00182 -0.03035 77 3PX 0.03087 -0.01750 0.04700 0.00128 0.01837 78 3PY 0.01555 -0.02762 -0.01196 0.00032 -0.02453 79 3PZ -0.00018 0.00034 -0.00083 0.05175 -0.00042 80 4XX 0.00841 -0.00586 0.00343 0.00011 0.00118 81 4YY -0.00159 -0.00029 -0.00289 -0.00016 -0.00224 82 4ZZ -0.00418 0.00467 -0.00143 0.00003 0.00115 83 4XY 0.00675 -0.00687 0.00355 0.00015 0.00111 84 4XZ -0.00008 0.00009 -0.00011 0.00355 -0.00006 85 4YZ -0.00003 0.00006 0.00009 -0.00424 0.00010 86 11 H 1S -0.09192 0.06351 -0.01934 0.05749 0.00417 87 2S -0.03247 0.03163 -0.00829 0.04317 0.00507 88 12 H 1S -0.09193 0.06341 -0.01722 -0.05882 0.00580 89 2S -0.03248 0.03154 -0.00675 -0.04382 0.00637 90 13 O 1S -0.02080 -0.00837 -0.00572 0.00058 0.06308 91 2S 0.04919 0.02130 0.01733 -0.00116 -0.13898 92 2PX 0.29658 0.28708 -0.21042 -0.00368 0.07655 93 2PY -0.03351 -0.06673 0.04630 0.00500 0.35097 94 2PZ -0.00082 -0.00035 -0.00195 0.16532 -0.00115 95 3S 0.06479 0.01513 0.01340 -0.00230 -0.24374 96 3PX 0.14770 0.15249 -0.12041 -0.00210 0.04087 97 3PY -0.01621 -0.03650 0.01537 0.00282 0.21785 98 3PZ -0.00040 -0.00019 -0.00129 0.10491 -0.00074 99 4XX 0.00651 0.00961 -0.00937 -0.00032 -0.00665 100 4YY -0.00201 -0.00366 0.00397 0.00040 0.02978 101 4ZZ -0.00042 0.00062 0.00177 0.00007 -0.00339 102 4XY 0.02047 0.01907 -0.00873 -0.00015 0.00369 103 4XZ 0.00005 0.00002 0.00005 -0.00315 0.00006 104 4YZ -0.00006 -0.00002 -0.00014 0.01079 -0.00003 105 14 H 1S 0.13947 0.12657 -0.08625 -0.00095 0.08977 106 2S 0.05676 0.06481 -0.04330 -0.00069 0.04036 16 17 18 19 20 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.43385 -0.42027 -0.39684 -0.38213 -0.35529 1 1 C 1S -0.00008 0.00284 0.00493 0.00013 -0.02978 2 2S 0.00018 -0.00505 -0.01206 -0.00035 0.07000 3 2PX 0.00019 0.01751 -0.04408 0.00011 -0.16929 4 2PY -0.00075 -0.06423 -0.24756 0.00032 -0.12286 5 2PZ 0.24789 -0.00310 -0.00020 -0.12095 -0.00004 6 3S 0.00019 -0.03158 -0.00793 0.00001 0.09668 7 3PX 0.00054 0.05119 0.03209 0.00000 -0.04945 8 3PY -0.00014 0.01812 0.04577 0.00017 -0.04249 9 3PZ 0.13212 -0.00169 0.00024 -0.07691 0.00002 10 4XX 0.00003 0.00695 0.02490 -0.00007 0.00408 11 4YY -0.00004 -0.00549 -0.01740 0.00001 -0.00871 12 4ZZ -0.00001 0.00185 0.00294 0.00009 0.00160 13 4XY 0.00016 0.01090 -0.00693 -0.00012 0.00214 14 4XZ 0.01131 -0.00018 -0.00002 -0.01751 -0.00007 15 4YZ 0.00235 -0.00010 -0.00007 -0.00642 0.00003 16 2 O 1S -0.00001 -0.00895 -0.03519 -0.00004 -0.01191 17 2S 0.00008 0.01915 0.07291 0.00013 0.01961 18 2PX 0.00102 0.08537 0.08616 -0.00053 -0.06224 19 2PY -0.00063 0.06129 0.33092 0.00079 0.14365 20 2PZ 0.21224 -0.00284 0.00084 -0.15826 0.00074 21 3S -0.00023 0.02826 0.12782 0.00007 0.07384 22 3PX 0.00061 0.04829 0.05070 -0.00037 -0.03857 23 3PY -0.00027 0.03638 0.19281 0.00056 0.07616 24 3PZ 0.12101 -0.00167 0.00047 -0.09865 0.00045 25 4XX 0.00000 0.00006 0.00305 0.00002 0.00052 26 4YY 0.00008 -0.00420 -0.02001 -0.00005 -0.00941 27 4ZZ -0.00003 0.00054 0.00179 0.00006 -0.00046 28 4XY -0.00005 -0.00423 -0.00507 0.00002 0.00602 29 4XZ -0.00167 0.00001 -0.00001 0.00053 -0.00001 30 4YZ -0.01609 0.00020 -0.00007 0.01047 -0.00004 31 3 H 1S 0.00857 0.07668 -0.06269 0.15896 -0.03785 32 2S 0.01078 0.04679 -0.06282 0.12304 -0.04463 33 4 C 1S 0.00002 -0.01811 -0.01525 0.00002 0.01218 34 2S -0.00014 0.02617 0.02976 -0.00005 -0.02591 35 2PX 0.00260 0.13244 0.05302 -0.00082 0.18506 36 2PY -0.00271 -0.18000 0.18633 0.00203 0.01769 37 2PZ 0.01587 0.00055 -0.00068 0.29494 -0.00086 38 3S 0.00039 0.12959 0.11299 -0.00007 -0.01363 39 3PX 0.00141 0.07904 0.05422 -0.00037 0.06457 40 3PY -0.00115 -0.05740 0.09336 0.00110 0.01367 41 3PZ -0.00055 -0.00006 -0.00095 0.16262 -0.00036 42 4XX -0.00005 -0.00876 0.00537 -0.00006 0.01679 43 4YY -0.00006 0.00128 -0.00382 -0.00034 -0.01106 44 4ZZ 0.00017 0.00829 -0.00775 0.00042 -0.00511 45 4XY 0.00012 0.00328 -0.00113 0.00003 0.00830 46 4XZ 0.01061 -0.00016 0.00002 -0.00204 -0.00006 47 4YZ -0.00230 0.00016 -0.00017 -0.01897 0.00013 48 5 H 1S -0.00682 0.07807 -0.06420 -0.15795 -0.03689 49 2S -0.00960 0.04755 -0.06496 -0.12218 -0.04380 50 6 C 1S -0.00002 0.01294 0.00646 0.00006 -0.00862 51 2S -0.00001 -0.02651 -0.01130 -0.00010 0.02678 52 2PX -0.00229 -0.09805 0.18234 -0.00106 -0.33055 53 2PY 0.00081 0.20222 0.02448 -0.00020 -0.15713 54 2PZ -0.21706 0.00011 -0.00061 0.01249 0.00167 55 3S 0.00026 -0.04657 -0.02980 -0.00024 -0.01924 56 3PX -0.00116 -0.06454 0.07096 -0.00041 -0.13061 57 3PY -0.00001 0.08915 0.00492 0.00000 -0.05807 58 3PZ -0.10627 0.00017 -0.00023 0.00519 0.00039 59 4XX -0.00004 0.00044 0.00003 0.00003 0.01060 60 4YY -0.00021 -0.00208 0.00042 -0.00002 -0.00637 61 4ZZ 0.00030 0.00742 0.00204 -0.00001 -0.00914 62 4XY 0.00007 -0.00144 -0.00263 0.00012 0.01117 63 4XZ 0.00397 -0.00007 0.00009 0.01106 -0.00014 64 4YZ -0.00846 0.00022 -0.00001 -0.00126 -0.00003 65 7 H 1S -0.09986 0.05592 0.01369 0.00529 -0.07439 66 2S -0.06591 0.04847 0.01976 -0.00111 -0.06455 67 8 H 1S 0.10199 0.05373 0.01397 -0.00578 -0.07431 68 2S 0.06760 0.04706 0.01977 0.00079 -0.06507 69 9 H 1S 0.00209 0.19145 -0.01950 0.00072 -0.09815 70 2S 0.00162 0.15567 -0.01573 0.00066 -0.10231 71 10 C 1S 0.00004 0.00157 -0.00013 -0.00001 -0.02350 72 2S -0.00005 -0.00181 -0.00251 0.00001 0.04923 73 2PX -0.00131 -0.15723 -0.10763 0.00013 0.34822 74 2PY 0.00118 0.28719 -0.15665 -0.00130 0.11454 75 2PZ -0.24271 0.00043 0.00025 -0.27739 -0.00101 76 3S -0.00042 -0.01924 0.00380 0.00007 0.10576 77 3PX -0.00071 -0.07137 -0.04786 0.00014 0.17879 78 3PY 0.00050 0.12764 -0.07640 -0.00070 0.06346 79 3PZ -0.11187 0.00033 0.00011 -0.13746 -0.00057 80 4XX 0.00007 0.00557 -0.00619 0.00007 0.00485 81 4YY 0.00028 0.00604 0.00098 0.00029 -0.00646 82 4ZZ -0.00035 -0.01116 0.00825 -0.00039 -0.00750 83 4XY -0.00009 -0.01001 -0.00059 0.00001 0.01133 84 4XZ -0.00155 0.00011 0.00003 0.00488 -0.00014 85 4YZ 0.01031 -0.00038 0.00017 0.01565 -0.00003 86 11 H 1S -0.11925 -0.08877 0.06497 -0.14810 -0.05288 87 2S -0.09232 -0.06686 0.05186 -0.12294 -0.05985 88 12 H 1S 0.11672 -0.09230 0.06653 0.14674 -0.05324 89 2S 0.09048 -0.06957 0.05314 0.12179 -0.06014 90 13 O 1S 0.00032 0.03570 0.04279 -0.00026 0.02547 91 2S -0.00069 -0.07612 -0.08738 0.00066 -0.05146 92 2PX 0.00208 0.09524 0.04184 -0.00161 0.09365 93 2PY -0.00001 0.16594 0.32791 0.00006 0.11451 94 2PZ 0.28185 -0.00353 0.00167 -0.24633 -0.00122 95 3S -0.00145 -0.16024 -0.18441 0.00097 -0.13348 96 3PX 0.00126 0.04939 0.00934 -0.00085 0.05815 97 3PY -0.00008 0.09951 0.20769 0.00002 0.07443 98 3PZ 0.18780 -0.00240 0.00115 -0.17150 -0.00096 99 4XX 0.00007 0.00397 0.00287 -0.00005 0.00934 100 4YY -0.00001 0.01210 0.01874 0.00004 0.00598 101 4ZZ 0.00011 -0.00031 -0.00078 -0.00003 0.00059 102 4XY 0.00013 0.00725 0.00621 -0.00010 0.00590 103 4XZ -0.00236 0.00003 0.00001 -0.00080 -0.00001 104 4YZ 0.01755 -0.00021 0.00010 -0.01466 -0.00006 105 14 H 1S 0.00086 0.08037 0.09517 -0.00068 0.07517 106 2S 0.00062 0.05809 0.06688 -0.00064 0.06028 21 22 23 24 25 (A)--O (A)--O (A)--O (A)--O (A)--V EIGENVALUES -- -0.34606 -0.33598 -0.31682 -0.27424 0.01196 1 1 C 1S -0.00827 -0.00001 -0.00005 -0.01499 0.00021 2 2S 0.01903 0.00012 0.00012 0.03778 0.00001 3 2PX -0.02419 0.00044 -0.00049 -0.07224 0.00160 4 2PY 0.00801 0.00026 0.00029 -0.03409 -0.00122 5 2PZ -0.00031 0.02847 -0.13025 0.00007 0.55804 6 3S 0.02725 -0.00087 0.00074 0.02488 -0.00419 7 3PX -0.00600 -0.00007 -0.00074 0.10145 0.00179 8 3PY -0.00956 0.00009 0.00040 -0.03990 -0.00078 9 3PZ -0.00043 0.02288 -0.06130 -0.00041 0.49189 10 4XX -0.00669 -0.00003 0.00004 0.00947 0.00000 11 4YY 0.00347 0.00004 0.00020 -0.01403 0.00017 12 4ZZ 0.00067 -0.00004 -0.00021 0.00336 -0.00008 13 4XY 0.00911 0.00005 -0.00013 0.04726 -0.00002 14 4XZ -0.00014 0.00564 0.00912 0.00010 -0.01515 15 4YZ -0.00010 0.01126 -0.03838 -0.00019 -0.01924 16 2 O 1S 0.00493 0.00012 0.00002 0.00186 -0.00008 17 2S -0.01097 -0.00034 0.00003 -0.00802 0.00009 18 2PX -0.02226 -0.00066 -0.00156 0.57097 -0.00111 19 2PY -0.03621 -0.00094 0.00109 -0.10482 0.00074 20 2PZ -0.00130 0.11826 -0.43574 -0.00190 -0.38898 21 3S -0.01860 -0.00021 -0.00034 0.00165 0.00100 22 3PX -0.01577 -0.00047 -0.00098 0.39357 -0.00122 23 3PY -0.01952 -0.00069 0.00083 -0.07540 0.00041 24 3PZ -0.00088 0.08386 -0.30585 -0.00133 -0.40142 25 4XX 0.00055 -0.00001 0.00005 -0.00704 -0.00003 26 4YY 0.00075 0.00003 -0.00009 0.00572 0.00003 27 4ZZ -0.00002 -0.00007 0.00010 -0.00124 -0.00008 28 4XY 0.00138 0.00001 0.00006 -0.02094 0.00000 29 4XZ 0.00001 -0.00173 0.00524 -0.00003 -0.00385 30 4YZ 0.00007 -0.00605 0.02362 0.00008 -0.00549 31 3 H 1S 0.06802 -0.12078 0.00291 -0.04460 -0.10494 32 2S 0.08130 -0.13979 0.03251 -0.05015 -0.38473 33 4 C 1S 0.02919 0.00001 0.00006 -0.02119 -0.00022 34 2S -0.06544 -0.00012 0.00007 0.03886 0.00058 35 2PX 0.19925 0.00033 0.00030 0.15530 0.00061 36 2PY -0.23942 -0.00259 -0.00061 0.12349 0.00007 37 2PZ 0.00319 -0.18188 -0.00294 -0.00076 0.01271 38 3S -0.10403 0.00032 -0.00113 0.17619 0.00252 39 3PX 0.09158 0.00001 0.00031 0.13634 0.00302 40 3PY -0.11617 -0.00078 -0.00231 0.10725 -0.00046 41 3PZ 0.00169 -0.07632 -0.02883 -0.00122 0.24364 42 4XX -0.00540 -0.00003 0.00000 0.00643 0.00027 43 4YY 0.00464 0.00043 0.00003 -0.00625 0.00020 44 4ZZ 0.00885 -0.00039 0.00003 -0.00585 -0.00045 45 4XY 0.00665 -0.00008 0.00001 0.00046 -0.00009 46 4XZ -0.00006 -0.00530 -0.00265 -0.00002 0.02797 47 4YZ 0.00000 0.02190 -0.00190 -0.00005 0.02271 48 5 H 1S 0.06740 0.12122 -0.00258 -0.04508 0.10345 49 2S 0.08060 0.14028 -0.03323 -0.05088 0.37658 50 6 C 1S 0.00566 -0.00002 0.00003 -0.00882 -0.00072 51 2S -0.01796 0.00008 -0.00028 0.01773 0.00096 52 2PX -0.11374 0.00000 -0.00094 -0.00381 0.00143 53 2PY 0.30494 0.00441 0.00061 0.00774 -0.00107 54 2PZ -0.00389 0.32660 0.06976 0.00117 -0.00933 55 3S -0.01062 -0.00006 0.00099 0.05754 0.00946 56 3PX -0.04439 -0.00042 0.00108 -0.06720 0.00168 57 3PY 0.14187 0.00213 0.00070 -0.01393 -0.00213 58 3PZ -0.00181 0.15413 0.04544 0.00130 -0.11494 59 4XX -0.01609 -0.00004 0.00003 0.00146 -0.00011 60 4YY 0.00656 0.00058 0.00007 -0.00389 0.00003 61 4ZZ 0.01550 -0.00052 -0.00014 0.00002 -0.00008 62 4XY 0.01397 0.00011 0.00003 -0.00026 -0.00003 63 4XZ -0.00016 0.00611 0.00099 -0.00001 0.00164 64 4YZ 0.00006 0.02875 0.00457 0.00011 0.00206 65 7 H 1S 0.11617 0.19502 0.03844 0.00432 0.00170 66 2S 0.11172 0.19902 0.01504 -0.02659 0.04128 67 8 H 1S 0.11683 -0.19444 -0.03893 0.00321 -0.00176 68 2S 0.11262 -0.19871 -0.01575 -0.02609 -0.04642 69 9 H 1S -0.18360 -0.00036 -0.00023 -0.02080 0.00011 70 2S -0.17283 -0.00034 -0.00025 -0.02774 -0.00027 71 10 C 1S 0.00544 0.00002 -0.00008 -0.00406 -0.00005 72 2S -0.01185 -0.00002 0.00010 0.01228 0.00005 73 2PX 0.08477 -0.00002 0.00078 0.02470 -0.00066 74 2PY -0.26127 -0.00300 -0.00019 -0.01722 -0.00029 75 2PZ 0.00324 -0.21610 -0.04229 -0.00034 0.02523 76 3S -0.02188 -0.00031 0.00101 -0.02642 0.00083 77 3PX 0.04758 -0.00008 0.00076 -0.01020 -0.00182 78 3PY -0.12569 -0.00145 0.00029 -0.02009 -0.00057 79 3PZ 0.00158 -0.09692 -0.01444 0.00009 0.06757 80 4XX -0.01637 -0.00003 0.00001 -0.00202 0.00005 81 4YY 0.00415 0.00039 0.00006 -0.00032 -0.00008 82 4ZZ 0.01361 -0.00035 -0.00010 0.00157 0.00000 83 4XY 0.01703 0.00015 0.00006 0.00247 -0.00002 84 4XZ -0.00019 0.01036 0.00230 0.00001 -0.00208 85 4YZ 0.00008 0.01999 0.00373 0.00008 -0.00103 86 11 H 1S 0.10008 -0.13709 -0.02692 0.00900 0.00978 87 2S 0.10605 -0.14889 -0.03331 0.00315 -0.04736 88 12 H 1S 0.09957 0.13757 0.02669 0.00974 -0.00979 89 2S 0.10555 0.14941 0.03316 0.00415 0.04447 90 13 O 1S 0.01324 0.00014 0.00005 0.01321 -0.00004 91 2S -0.03066 -0.00046 -0.00013 -0.02523 -0.00001 92 2PX 0.06439 0.00038 0.00117 0.09101 -0.00066 93 2PY 0.00866 0.00081 -0.00109 -0.23683 0.00103 94 2PZ -0.00203 -0.00170 0.46954 -0.00073 -0.23218 95 3S -0.06565 -0.00016 -0.00005 -0.14378 0.00096 96 3PX 0.03928 -0.00003 0.00090 0.05956 -0.00084 97 3PY 0.00295 0.00070 -0.00079 -0.19308 0.00127 98 3PZ -0.00145 -0.00601 0.36087 -0.00057 -0.24197 99 4XX 0.00443 -0.00001 0.00001 0.01159 -0.00011 100 4YY 0.00096 0.00001 -0.00009 -0.00741 0.00001 101 4ZZ -0.00021 -0.00007 0.00008 0.00611 0.00002 102 4XY 0.00385 0.00003 0.00005 0.00015 0.00011 103 4XZ -0.00003 0.00093 0.00394 -0.00001 -0.02104 104 4YZ -0.00011 0.00116 0.01860 -0.00004 0.00480 105 14 H 1S 0.03395 0.00037 0.00014 0.00110 0.00003 106 2S 0.03199 0.00032 0.00011 0.08530 -0.00025 26 27 28 29 30 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.07704 0.09086 0.13396 0.13905 0.15403 1 1 C 1S -0.02112 0.02054 -0.02265 0.00038 -0.01702 2 2S 0.01015 0.00193 0.09769 -0.00142 -0.01016 3 2PX 0.02635 0.04750 -0.05568 -0.00041 0.02185 4 2PY -0.06350 -0.01699 -0.07704 0.00157 -0.00002 5 2PZ 0.00044 -0.00263 -0.00083 -0.06612 0.00173 6 3S 0.36246 -0.42452 0.07360 -0.00234 0.39991 7 3PX -0.08192 -0.06715 -0.21584 0.00123 0.17940 8 3PY -0.01574 0.00361 -0.12950 0.00211 0.16469 9 3PZ 0.00091 -0.00317 -0.00333 -0.22303 0.00219 10 4XX -0.01927 -0.00243 -0.00674 0.00021 -0.00582 11 4YY 0.01101 0.01451 0.00763 -0.00015 -0.00386 12 4ZZ 0.00503 -0.00568 -0.00154 -0.00005 0.00442 13 4XY -0.00038 0.00506 0.01402 -0.00036 0.00142 14 4XZ 0.00006 0.00005 -0.00009 -0.00412 0.00007 15 4YZ 0.00000 0.00003 -0.00003 0.00245 -0.00005 16 2 O 1S 0.01594 -0.01397 -0.00925 0.00010 0.02133 17 2S -0.03644 0.02360 0.00375 -0.00020 -0.04111 18 2PX -0.09313 -0.07781 -0.01196 0.00055 0.05674 19 2PY 0.00971 -0.04269 -0.01739 0.00041 0.01108 20 2PZ -0.00023 0.00194 0.00107 0.07261 -0.00090 21 3S -0.14466 0.17407 0.16242 -0.00125 -0.29765 22 3PX -0.05537 -0.06200 0.00612 0.00054 0.01790 23 3PY 0.07222 -0.10363 -0.06716 0.00052 0.13898 24 3PZ -0.00015 0.00189 0.00100 0.08660 -0.00082 25 4XX 0.00660 -0.00291 -0.00940 0.00006 0.00661 26 4YY -0.01059 0.00123 -0.00277 -0.00004 -0.00808 27 4ZZ 0.00533 -0.00766 -0.00710 0.00005 0.00789 28 4XY -0.00211 -0.00005 -0.00020 0.00009 -0.00421 29 4XZ -0.00001 0.00005 -0.00001 0.00194 -0.00002 30 4YZ -0.00005 0.00005 0.00000 -0.00166 -0.00007 31 3 H 1S -0.01444 -0.01479 -0.06717 -0.03561 0.00243 32 2S 0.26156 -0.75788 -1.04136 -0.80804 0.08159 33 4 C 1S 0.05458 -0.05801 -0.07686 0.00038 0.01779 34 2S -0.07199 0.08220 0.07455 -0.00062 -0.05946 35 2PX -0.07808 0.01121 -0.06237 -0.00009 -0.01802 36 2PY 0.00368 -0.16262 -0.19483 0.00408 -0.03997 37 2PZ 0.00010 0.00168 0.00461 0.26872 -0.00163 38 3S -0.75710 0.86698 1.46880 -0.00738 -0.06331 39 3PX -0.02830 0.17491 -0.44014 0.00167 0.03803 40 3PY -0.01338 -0.68057 -0.52178 0.01185 0.07226 41 3PZ -0.00046 0.00646 0.01189 0.66293 -0.00686 42 4XX 0.01047 -0.00259 0.01580 -0.00031 0.00113 43 4YY -0.00152 0.00315 -0.01497 0.00027 -0.00644 44 4ZZ 0.00069 -0.01099 -0.01594 0.00006 0.00366 45 4XY -0.00699 -0.01143 0.00407 -0.00001 0.00515 46 4XZ 0.00000 -0.00006 -0.00016 -0.01156 0.00009 47 4YZ 0.00001 -0.00033 0.00001 0.00609 0.00012 48 5 H 1S -0.01466 -0.01611 -0.06677 0.03723 0.00231 49 2S 0.26103 -0.76260 -1.02602 0.82281 0.06908 50 6 C 1S 0.00078 -0.06868 0.02994 0.00069 0.09511 51 2S -0.00207 0.08496 -0.01992 -0.00077 -0.09251 52 2PX 0.04098 0.03855 -0.07751 0.00035 0.05340 53 2PY -0.07650 0.07481 -0.09225 0.00302 -0.15096 54 2PZ 0.00081 -0.00148 0.00301 0.24097 0.00082 55 3S -0.01735 1.16701 -0.57765 -0.01138 -1.68468 56 3PX 0.08468 0.22891 -0.45895 0.00540 0.24054 57 3PY -0.22553 0.34156 0.01723 0.00473 -0.37803 58 3PZ 0.00300 -0.00466 0.00418 0.54518 0.00296 59 4XX -0.00351 -0.00315 -0.01511 0.00022 0.00086 60 4YY 0.00275 0.00179 0.02116 -0.00049 0.01455 61 4ZZ 0.00276 -0.01184 0.00332 0.00040 0.00785 62 4XY 0.00056 0.00075 -0.00386 0.00005 0.01251 63 4XZ 0.00001 0.00000 0.00003 -0.00211 -0.00014 64 4YZ -0.00001 -0.00019 -0.00038 -0.01983 0.00008 65 7 H 1S 0.00304 -0.00413 0.02988 -0.08825 0.04862 66 2S 0.15902 -0.59872 0.38155 -0.85504 0.95538 67 8 H 1S 0.00313 -0.00407 0.03131 0.08823 0.04718 68 2S 0.15968 -0.60177 0.39541 0.86278 0.94869 69 9 H 1S 0.02510 -0.01991 0.03173 -0.00045 0.04336 70 2S 0.20972 -0.54673 1.09390 -0.01477 0.05302 71 10 C 1S 0.02139 -0.07887 0.08498 -0.00165 -0.10297 72 2S -0.03033 0.09472 -0.11312 0.00188 0.10175 73 2PX 0.00845 -0.10196 0.08272 -0.00093 0.01722 74 2PY 0.00339 -0.08594 -0.13355 0.00319 -0.18568 75 2PZ -0.00011 0.00066 0.00350 0.22678 0.00042 76 3S -0.30833 1.29963 -1.28445 0.02701 1.77088 77 3PX 0.06191 -0.35841 0.24731 -0.00133 0.25456 78 3PY 0.01793 -0.30293 -0.38189 0.00949 -0.42048 79 3PZ -0.00059 0.00252 0.00920 0.55235 0.00028 80 4XX 0.00436 -0.00174 0.01015 -0.00018 -0.00421 81 4YY -0.00116 -0.00559 0.00649 -0.00001 -0.01145 82 4ZZ 0.00052 -0.01088 0.00231 -0.00018 -0.00881 83 4XY -0.00504 0.00687 -0.00507 0.00013 -0.01318 84 4XZ 0.00005 -0.00010 0.00011 0.00927 0.00011 85 4YZ 0.00002 -0.00008 0.00000 0.00656 0.00000 86 11 H 1S -0.00855 -0.00917 -0.00187 -0.04458 -0.04590 87 2S 0.10748 -0.70629 0.22648 -0.74445 -1.04357 88 12 H 1S -0.00857 -0.00922 -0.00114 0.04433 -0.04646 89 2S 0.10692 -0.70872 0.23945 0.72799 -1.05402 90 13 O 1S 0.08225 0.01635 0.00234 -0.00007 0.00323 91 2S -0.13310 -0.03250 -0.00162 0.00037 -0.00073 92 2PX -0.24282 -0.08347 0.01425 -0.00112 0.04915 93 2PY -0.16011 -0.03060 -0.04234 0.00105 -0.02101 94 2PZ -0.00024 0.00051 0.00051 0.06381 -0.00087 95 3S -0.94934 -0.13209 -0.00636 -0.00013 -0.05766 96 3PX -0.41338 -0.15521 0.01191 -0.00133 0.08023 97 3PY -0.29995 -0.00769 0.01840 0.00011 -0.07522 98 3PZ -0.00021 0.00100 0.00076 0.06588 -0.00106 99 4XX 0.02854 0.00959 0.01316 -0.00009 0.00041 100 4YY 0.01329 0.00466 0.00155 0.00013 -0.00132 101 4ZZ 0.03381 0.00080 -0.00302 0.00007 0.00563 102 4XY -0.00955 -0.00298 -0.00813 0.00017 0.00066 103 4XZ -0.00004 -0.00002 -0.00004 0.00602 -0.00007 104 4YZ -0.00003 -0.00008 -0.00001 0.00174 0.00001 105 14 H 1S 0.16427 0.05324 0.00637 0.00023 -0.01909 106 2S 1.40822 0.40811 0.06566 0.00094 -0.14378 31 32 33 34 35 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.17499 0.18535 0.20055 0.21923 0.22708 1 1 C 1S -0.02278 -0.00056 -0.00048 -0.01181 -0.13352 2 2S 0.03208 0.00038 0.00002 0.03003 0.19117 3 2PX -0.04951 0.00203 0.00336 0.12469 -0.05423 4 2PY -0.03205 -0.00127 -0.00312 -0.10882 -0.13128 5 2PZ -0.00014 0.04473 0.17075 -0.00550 0.00012 6 3S 0.38116 0.01051 0.00572 -0.25404 2.22178 7 3PX -0.12159 0.00288 0.00302 0.33844 -0.10215 8 3PY -0.16461 -0.00095 -0.00471 -0.24584 -0.35016 9 3PZ 0.00150 0.17143 0.31509 -0.01089 0.00148 10 4XX -0.00182 -0.00034 -0.00072 -0.02790 -0.01878 11 4YY -0.00450 0.00006 0.00021 0.01082 -0.02788 12 4ZZ 0.00327 0.00013 0.00008 0.00456 0.02849 13 4XY -0.00123 0.00022 0.00042 0.02023 -0.00518 14 4XZ 0.00014 0.00701 0.01546 -0.00036 0.00003 15 4YZ -0.00004 -0.00204 0.00220 -0.00018 -0.00006 16 2 O 1S -0.00091 0.00017 -0.00042 -0.01880 0.03607 17 2S 0.00417 0.00016 0.00169 0.04852 -0.05922 18 2PX 0.01491 -0.00107 -0.00313 -0.08766 0.00015 19 2PY 0.02519 0.00020 0.00004 -0.02917 0.16875 20 2PZ 0.00032 -0.03064 -0.03472 0.00145 -0.00035 21 3S 0.02514 -0.00381 0.00163 0.21776 -0.46340 22 3PX 0.02958 -0.00112 -0.00330 -0.14887 0.04623 23 3PY 0.00510 0.00208 -0.00047 -0.08620 0.32719 24 3PZ -0.00023 -0.05853 -0.11305 0.00349 0.00001 25 4XX 0.00011 0.00010 -0.00013 -0.00969 0.00179 26 4YY 0.00308 0.00009 0.00031 0.00702 0.00337 27 4ZZ 0.00128 0.00029 0.00032 0.00353 0.02472 28 4XY 0.00210 -0.00013 0.00001 -0.00025 0.00365 29 4XZ 0.00012 0.00146 0.00853 -0.00020 0.00001 30 4YZ 0.00000 0.00040 -0.00698 0.00022 -0.00007 31 3 H 1S 0.00052 0.07390 0.00127 -0.02094 -0.00558 32 2S 0.46742 0.70267 1.05201 0.09355 0.16891 33 4 C 1S 0.07499 -0.00018 0.00069 0.05716 0.03633 34 2S -0.10192 0.00058 -0.00013 -0.06002 -0.05202 35 2PX 0.07033 -0.00102 0.00152 0.16967 -0.32588 36 2PY 0.03567 -0.00348 -0.00616 -0.15877 -0.04066 37 2PZ -0.00181 -0.19706 -0.31361 0.00793 0.00153 38 3S -1.05004 0.00010 -0.01652 -1.13764 -0.44303 39 3PX -0.05553 0.00110 0.01320 1.16046 -1.23780 40 3PY -0.02041 -0.00899 -0.02134 -0.29582 0.21702 41 3PZ -0.00525 -0.56634 -1.18574 0.02593 0.00091 42 4XX 0.01697 0.00001 0.00039 0.02086 0.01812 43 4YY 0.00844 -0.00050 -0.00014 -0.01528 -0.01754 44 4ZZ -0.00759 0.00038 -0.00015 -0.00128 0.00168 45 4XY -0.00100 -0.00002 -0.00071 -0.03060 0.02212 46 4XZ 0.00003 0.01063 -0.00989 0.00020 -0.00008 47 4YZ -0.00034 -0.01608 0.00800 -0.00008 0.00026 48 5 H 1S -0.00058 -0.07448 -0.00247 -0.02116 -0.00433 49 2S 0.45611 -0.71078 -1.05726 0.13254 0.18056 50 6 C 1S -0.07302 0.00017 -0.00135 -0.10212 -0.02297 51 2S 0.09277 -0.00029 0.00143 0.09867 0.05143 52 2PX 0.06565 -0.00029 0.00091 -0.00285 -0.22154 53 2PY 0.06895 -0.00300 -0.00073 -0.32180 0.05209 54 2PZ -0.00007 -0.11227 0.33129 0.00012 0.00015 55 3S 1.21664 -0.00306 0.02367 1.83144 0.21424 56 3PX 0.18283 -0.00068 0.00302 -0.09022 -0.86215 57 3PY 0.54711 -0.01524 -0.00439 -1.56001 0.34156 58 3PZ -0.00557 -0.51952 1.37834 0.00088 -0.00359 59 4XX -0.01364 -0.00002 -0.00023 -0.02123 -0.02134 60 4YY 0.00771 0.00004 -0.00015 -0.01364 0.01682 61 4ZZ -0.00670 0.00003 0.00021 0.01791 0.00323 62 4XY 0.01457 -0.00046 -0.00013 0.00556 -0.01430 63 4XZ -0.00044 -0.02832 -0.01129 0.00021 0.00025 64 4YZ -0.00022 0.00498 -0.00060 0.00031 -0.00014 65 7 H 1S -0.01492 0.00956 -0.03789 0.05193 0.01627 66 2S -0.76999 0.44845 -1.23647 0.41948 -0.19774 67 8 H 1S -0.01434 -0.00892 0.03887 0.05135 0.01572 68 2S -0.76586 -0.43389 1.24628 0.39109 -0.19629 69 9 H 1S 0.11305 -0.00091 -0.00032 -0.01403 -0.01350 70 2S 1.58157 -0.01674 -0.00711 -0.16456 -0.54453 71 10 C 1S 0.02212 -0.00004 0.00071 0.05242 0.01439 72 2S -0.02426 0.00000 -0.00061 -0.03286 -0.04242 73 2PX 0.15991 -0.00238 -0.00206 -0.12722 -0.26692 74 2PY -0.24140 0.00592 -0.00002 -0.07086 -0.00785 75 2PZ 0.00608 0.33330 -0.04939 0.00036 -0.00089 76 3S -0.31826 0.00084 -0.01277 -1.07330 -0.01386 77 3PX 0.55960 -0.00885 -0.01349 -1.05482 -0.74452 78 3PY -1.01163 0.02369 -0.00130 -0.10163 -0.33827 79 3PZ 0.02264 1.27925 -0.48468 0.00389 0.00037 80 4XX 0.01408 0.00000 0.00031 0.02547 0.01389 81 4YY 0.00745 0.00018 -0.00016 -0.02022 0.00315 82 4ZZ -0.01427 -0.00021 -0.00004 0.00221 -0.01588 83 4XY -0.00816 0.00003 0.00034 0.00974 0.00760 84 4XZ 0.00015 -0.00368 0.02284 -0.00038 -0.00010 85 4YZ -0.00009 0.01661 0.00567 0.00015 -0.00031 86 11 H 1S -0.04992 -0.08945 -0.02790 -0.02440 -0.03843 87 2S -0.52863 -1.33282 0.27120 0.07327 -0.23984 88 12 H 1S -0.04794 0.09001 0.02774 -0.02561 -0.03928 89 2S -0.50192 1.34265 -0.26198 0.07219 -0.24788 90 13 O 1S 0.00304 0.00033 0.00049 0.02388 0.03671 91 2S -0.02244 -0.00034 -0.00138 -0.08191 -0.04607 92 2PX 0.07803 0.00127 0.00341 0.18142 0.16524 93 2PY 0.01873 -0.00153 -0.00080 -0.00213 -0.13043 94 2PZ -0.00056 -0.05487 -0.08911 0.00154 -0.00021 95 3S 0.00154 -0.00465 -0.00363 -0.14218 -0.56908 96 3PX 0.12312 0.00312 0.00556 0.27557 0.38990 97 3PY 0.00534 -0.00230 -0.00148 -0.05516 -0.27318 98 3PZ -0.00048 -0.04352 -0.08124 0.00144 -0.00184 99 4XX -0.00367 0.00019 0.00023 0.00781 0.01164 100 4YY -0.00744 0.00005 -0.00023 -0.01018 0.00183 101 4ZZ -0.00509 0.00028 0.00001 -0.01071 0.02591 102 4XY 0.00433 -0.00013 -0.00001 0.00660 -0.01318 103 4XZ -0.00001 -0.00549 -0.00936 0.00014 0.00013 104 4YZ -0.00002 -0.00136 0.00308 -0.00017 0.00003 105 14 H 1S -0.00574 -0.00042 0.00011 0.01969 -0.05546 106 2S -0.17165 -0.00128 -0.00516 -0.32923 -0.16812 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.26355 0.31513 0.35558 0.51808 0.53093 1 1 C 1S -0.08399 0.00738 0.01047 -0.01672 0.00035 2 2S 0.09624 -0.12999 -0.16767 -0.15494 0.00975 3 2PX 0.16373 0.55822 -0.20377 -0.50186 0.01107 4 2PY -0.14502 0.06711 0.33440 0.24398 -0.00655 5 2PZ -0.00068 -0.00154 0.00011 -0.01754 -0.75884 6 3S 1.72890 -0.06520 0.81751 0.00755 -0.01478 7 3PX 0.12760 1.92112 0.18696 1.15406 -0.02592 8 3PY 0.10323 0.35805 2.73952 -0.08590 0.01911 9 3PZ -0.00425 -0.00404 0.00513 0.01953 0.87451 10 4XX -0.01001 0.00051 0.00212 -0.06561 0.00178 11 4YY -0.00240 -0.02800 0.00661 -0.00339 0.00037 12 4ZZ 0.01576 0.01431 -0.00258 0.02412 -0.00037 13 4XY 0.01613 0.00487 -0.01569 -0.06220 0.00225 14 4XZ 0.00012 0.00000 -0.00007 -0.00069 -0.02702 15 4YZ -0.00031 -0.00003 -0.00002 0.00015 0.00379 16 2 O 1S 0.03899 0.03665 0.10186 0.01413 -0.00007 17 2S -0.06986 -0.05069 -0.09530 0.00671 -0.00113 18 2PX 0.00856 -0.19452 0.09418 -0.01819 -0.00037 19 2PY 0.07914 0.10839 0.06324 0.05029 -0.00057 20 2PZ 0.00174 0.00032 0.00052 -0.00289 -0.09278 21 3S -0.61497 -0.65579 -2.30751 -0.25773 -0.00082 22 3PX -0.00636 -0.40138 0.29699 -0.06763 0.00256 23 3PY 0.31801 0.38197 0.85606 0.14457 -0.00172 24 3PZ 0.00222 0.00188 0.00192 -0.00102 -0.06651 25 4XX 0.00998 0.00740 0.06234 0.01540 -0.00046 26 4YY -0.00886 0.00470 -0.01490 0.00577 -0.00060 27 4ZZ 0.01813 0.02169 0.05887 0.02749 -0.00062 28 4XY -0.01393 -0.01213 -0.00167 0.05368 -0.00142 29 4XZ 0.00014 -0.00008 0.00003 -0.00001 -0.00063 30 4YZ -0.00010 0.00000 -0.00012 0.00109 0.04995 31 3 H 1S -0.04875 0.05786 0.02129 0.02570 -0.28624 32 2S -0.47307 0.02657 -0.31943 0.10324 0.01106 33 4 C 1S 0.04554 -0.09589 0.01042 0.01434 -0.00032 34 2S -0.04885 0.08968 -0.05444 -0.14764 0.00399 35 2PX -0.00561 0.01872 0.02041 -0.37737 0.01083 36 2PY -0.24066 0.11268 -0.13781 -0.33167 0.00879 37 2PZ 0.00529 -0.00035 -0.00087 -0.00174 -0.24014 38 3S -0.74197 2.08985 0.15969 0.47622 -0.00024 39 3PX -0.06291 0.85426 1.16092 0.86940 -0.01530 40 3PY -1.15507 1.14674 -0.98497 0.70244 -0.01827 41 3PZ 0.01892 -0.00635 -0.00111 -0.00031 0.28780 42 4XX 0.00627 -0.03590 -0.03607 0.00893 0.00075 43 4YY 0.01429 -0.01539 0.02013 -0.00739 0.00192 44 4ZZ -0.01575 0.03129 0.00119 -0.00435 -0.00195 45 4XY -0.00873 -0.02452 0.02833 0.00660 -0.00083 46 4XZ 0.00015 0.00011 0.00012 -0.00012 -0.01803 47 4YZ -0.00053 0.00040 0.00037 0.00149 0.07312 48 5 H 1S -0.04830 0.05765 0.02523 0.03683 0.28168 49 2S -0.45744 0.03384 -0.33622 0.10259 -0.01777 50 6 C 1S 0.00030 0.01775 -0.04219 -0.02180 0.00045 51 2S 0.01876 -0.01010 -0.02043 0.02785 0.00021 52 2PX 0.32835 -0.06357 -0.24202 0.29882 -0.00099 53 2PY 0.01559 0.08014 -0.05023 0.20513 -0.00859 54 2PZ -0.00034 -0.00048 0.00079 -0.00505 -0.18509 55 3S -0.08009 -0.39192 1.71562 -0.20647 0.00101 56 3PX 1.58524 -0.63639 0.22779 -0.24848 -0.00158 57 3PY 0.11405 0.27800 -0.82080 -0.60595 0.02103 58 3PZ -0.00467 -0.00397 0.01437 0.01361 0.44967 59 4XX 0.00275 0.02156 0.03234 -0.06481 0.00087 60 4YY 0.00415 -0.00626 -0.01386 -0.00109 -0.00109 61 4ZZ -0.00132 -0.01093 -0.00958 0.03547 0.00080 62 4XY 0.01925 -0.01352 0.02128 -0.03632 0.00027 63 4XZ -0.00009 0.00017 -0.00018 0.00061 0.01237 64 4YZ -0.00005 -0.00018 0.00010 -0.00056 -0.06457 65 7 H 1S -0.00280 -0.06170 -0.02488 0.05665 -0.25814 66 2S -0.19988 -0.05022 -0.01401 0.02146 -0.06438 67 8 H 1S -0.00370 -0.06115 -0.02466 0.06524 0.25722 68 2S -0.20387 -0.04986 -0.00621 0.02342 0.06312 69 9 H 1S 0.07014 -0.08879 -0.04997 -0.09219 0.00302 70 2S -0.22226 0.47244 0.10801 0.06306 -0.00084 71 10 C 1S -0.02732 0.00357 0.03184 -0.00483 0.00004 72 2S 0.00410 0.03252 0.01507 -0.03627 -0.00006 73 2PX 0.11735 0.14742 0.13308 -0.16355 -0.00145 74 2PY 0.21201 -0.11939 0.02804 -0.41445 0.00705 75 2PZ -0.00302 0.00121 0.00033 0.00472 -0.03118 76 3S 0.73314 -0.38322 -0.73539 -0.26531 0.00513 77 3PX 0.83158 0.09627 -0.70450 0.38872 0.00015 78 3PY 0.88077 -0.25370 -0.20397 0.82662 -0.01662 79 3PZ -0.01121 0.00281 0.00072 -0.01018 -0.00062 80 4XX -0.00257 -0.02288 0.02187 -0.06921 0.00103 81 4YY -0.00865 0.01284 -0.00620 -0.01467 0.00073 82 4ZZ 0.00752 0.01233 -0.00402 0.05733 -0.00150 83 4XY -0.02489 0.02213 0.02478 -0.00425 -0.00021 84 4XZ 0.00019 -0.00020 -0.00027 0.00045 0.02039 85 4YZ 0.00013 -0.00003 0.00001 0.00113 0.01839 86 11 H 1S 0.02359 0.06024 -0.03405 0.19189 -0.09963 87 2S 0.48375 -0.06431 0.07790 0.12887 0.02963 88 12 H 1S 0.02266 0.06024 -0.03432 0.19445 0.09268 89 2S 0.47928 -0.06461 0.07767 0.12796 -0.03512 90 13 O 1S 0.03940 0.04272 -0.04752 0.00047 -0.00028 91 2S -0.10534 -0.06488 0.07215 0.05951 -0.00256 92 2PX 0.23034 0.10572 -0.11729 -0.04614 0.00255 93 2PY -0.12318 -0.15657 0.02669 0.10624 -0.00394 94 2PZ -0.00101 0.00005 -0.00037 -0.00113 -0.08312 95 3S -0.36314 -0.73369 0.85651 -0.43048 0.02217 96 3PX 0.38732 0.26291 -0.52171 0.02894 -0.00677 97 3PY -0.25816 -0.48719 0.04794 -0.12940 0.00493 98 3PZ -0.00086 -0.00194 0.00165 -0.00305 -0.08568 99 4XX 0.00411 -0.01828 -0.03447 -0.00414 0.00009 100 4YY -0.00783 0.02056 -0.01234 -0.01808 0.00034 101 4ZZ 0.00229 0.02862 0.00142 0.04837 -0.00237 102 4XY -0.00689 -0.00733 0.01326 0.06123 -0.00235 103 4XZ -0.00015 0.00023 -0.00004 0.00096 0.02191 104 4YZ -0.00007 0.00002 -0.00024 -0.00103 -0.02833 105 14 H 1S -0.04697 -0.08833 -0.03398 0.09487 -0.00273 106 2S -0.30131 -0.23630 0.00319 -0.30060 0.00885 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.54503 0.54636 0.55854 0.62054 0.64684 1 1 C 1S -0.00064 -0.00016 0.04980 -0.00497 -0.00037 2 2S 0.11855 -0.00449 -0.27950 0.67328 0.01210 3 2PX 0.17386 -0.00629 -0.20200 0.29898 0.00625 4 2PY 0.01345 0.00021 0.23290 -0.19598 0.00582 5 2PZ 0.00847 0.40825 0.00526 0.01325 -0.43766 6 3S -0.15622 0.00463 0.51855 -1.01340 0.00232 7 3PX -0.24091 0.01284 1.40517 -1.23188 -0.03348 8 3PY -0.64049 0.00778 0.50216 1.72617 0.02079 9 3PZ -0.00956 -0.60157 -0.00963 -0.02034 0.91079 10 4XX 0.02697 -0.00095 0.04947 0.05424 0.00188 11 4YY -0.01900 0.00029 0.03635 0.01427 -0.00052 12 4ZZ 0.00810 -0.00008 -0.03989 0.01666 0.00037 13 4XY -0.00185 -0.00056 0.02941 0.04793 0.00017 14 4XZ -0.00030 0.00150 -0.00038 -0.00016 0.02037 15 4YZ 0.00014 0.00311 0.00000 -0.00020 -0.01029 16 2 O 1S -0.00653 0.00012 0.02321 0.02395 0.00081 17 2S 0.01806 -0.00112 -0.02695 -0.07700 -0.00082 18 2PX -0.04298 0.00189 -0.18060 -0.02256 -0.00123 19 2PY 0.09386 -0.00219 -0.02974 0.03737 0.00300 20 2PZ -0.00114 0.03598 0.00155 0.00374 -0.07814 21 3S 0.38613 -0.00459 -0.70353 -0.56803 -0.01402 22 3PX 0.02935 -0.00201 -0.14320 0.31627 0.00896 23 3PY -0.13713 0.00229 0.38609 0.13619 0.00696 24 3PZ 0.00143 0.07558 0.00212 0.00225 -0.11210 25 4XX 0.00008 -0.00003 0.01179 -0.01709 -0.00034 26 4YY 0.03205 -0.00083 -0.03806 0.00562 0.00157 27 4ZZ -0.00166 -0.00027 0.01626 -0.01793 -0.00002 28 4XY 0.00075 0.00030 -0.00407 -0.03415 -0.00042 29 4XZ -0.00046 -0.01011 -0.00004 -0.00056 0.02871 30 4YZ -0.00044 -0.02558 -0.00039 -0.00063 0.02294 31 3 H 1S 0.14357 -0.05715 -0.15890 0.02552 0.22210 32 2S 0.16860 -0.03533 -0.07015 -0.12169 0.04594 33 4 C 1S -0.01389 0.00045 -0.02572 0.02704 0.00043 34 2S 0.01693 -0.00200 0.03596 0.03466 0.00291 35 2PX 0.41962 -0.01329 0.53513 0.18796 0.00410 36 2PY -0.44825 0.00837 0.19285 0.26397 0.01022 37 2PZ 0.00461 0.01561 -0.00069 -0.00778 0.38200 38 3S -0.60079 0.01689 1.35280 -0.52824 -0.02483 39 3PX -0.61298 0.01751 -0.17520 0.40712 -0.00294 40 3PY 1.09981 -0.02013 0.00152 -1.16879 -0.03786 41 3PZ -0.00761 0.12530 -0.00018 0.01835 -0.82699 42 4XX -0.05743 0.00133 0.06236 0.01134 -0.00065 43 4YY -0.04461 0.00109 -0.00653 0.03875 -0.00004 44 4ZZ 0.06793 -0.00180 -0.03653 -0.02468 0.00107 45 4XY 0.04693 -0.00118 -0.01692 -0.00228 0.00020 46 4XZ -0.00104 -0.02143 0.00032 0.00026 0.01507 47 4YZ 0.00184 0.01084 -0.00072 0.00008 -0.07534 48 5 H 1S 0.14720 0.05147 -0.16165 0.02964 -0.22166 49 2S 0.17176 0.02888 -0.06989 -0.12636 -0.05728 50 6 C 1S -0.01084 0.00023 -0.02104 -0.03831 -0.00042 51 2S -0.04615 0.00113 0.16032 0.12533 0.00088 52 2PX -0.12154 0.00196 0.04447 0.01237 -0.00033 53 2PY 0.52379 -0.01495 -0.18291 -0.05468 0.00219 54 2PZ -0.01203 -0.24071 0.00316 -0.00289 0.42805 55 3S -0.47580 0.01099 -0.74521 0.41787 0.01042 56 3PX -0.01266 0.00220 -0.11839 0.26927 0.01028 57 3PY -1.01202 0.02682 0.62870 -0.51467 -0.01613 58 3PZ 0.01672 0.18807 -0.00948 0.01201 -0.86877 59 4XX -0.06408 0.00156 -0.07213 -0.01169 0.00004 60 4YY -0.04468 -0.00010 0.01300 -0.02310 0.00081 61 4ZZ 0.06865 -0.00051 0.03974 0.03252 -0.00087 62 4XY 0.06039 -0.00172 -0.02921 -0.05052 -0.00095 63 4XZ -0.00151 -0.03375 0.00014 0.00080 -0.02492 64 4YZ -0.00028 -0.06413 0.00054 0.00048 0.06181 65 7 H 1S 0.17346 -0.26194 0.04764 -0.04721 0.14716 66 2S 0.11205 0.12365 -0.13916 0.00320 0.11350 67 8 H 1S 0.18752 0.25235 0.04636 -0.04627 -0.14742 68 2S 0.10558 -0.12967 -0.14055 0.00571 -0.11326 69 9 H 1S 0.18847 -0.00530 0.26641 -0.16483 -0.00267 70 2S -0.13092 0.00364 0.09067 -0.10656 -0.00394 71 10 C 1S 0.00279 -0.00008 0.01318 0.01781 0.00024 72 2S 0.03409 -0.00073 -0.18424 -0.12537 -0.00164 73 2PX -0.03501 0.00205 -0.58052 -0.34684 -0.00326 74 2PY -0.05115 -0.00496 0.06059 -0.55725 -0.01364 75 2PZ -0.01321 -0.54997 -0.00160 0.01153 -0.53451 76 3S -0.29255 0.00790 0.34208 -0.13014 0.00076 77 3PX -0.08095 0.00140 1.01053 0.22258 0.00062 78 3PY 0.20341 0.00788 -0.26259 1.08453 0.03179 79 3PZ 0.02441 1.07515 0.00506 -0.02308 1.25189 80 4XX 0.01515 -0.00038 0.02404 -0.03066 -0.00020 81 4YY -0.01008 0.00195 0.00696 -0.02767 0.00063 82 4ZZ 0.00116 -0.00170 -0.04552 0.04464 -0.00052 83 4XY -0.03918 0.00143 -0.04296 0.02758 0.00007 84 4XZ 0.00099 0.02017 0.00044 -0.00012 -0.03207 85 4YZ 0.00248 0.09174 -0.00053 0.00028 0.06184 86 11 H 1S -0.06463 -0.36795 -0.05632 0.15217 -0.13634 87 2S 0.08278 -0.11583 0.01046 0.19636 -0.28237 88 12 H 1S -0.04580 0.37133 -0.05565 0.14892 0.14004 89 2S 0.08811 0.11196 0.01122 0.19270 0.28965 90 13 O 1S -0.00089 0.00016 -0.00949 -0.02074 -0.00035 91 2S 0.13726 -0.00350 0.06728 0.00977 0.00137 92 2PX -0.11516 0.00301 -0.02825 0.05525 -0.00136 93 2PY -0.09584 0.00324 0.02192 -0.16475 -0.00115 94 2PZ 0.00325 0.08018 0.00093 0.00267 -0.19118 95 3S -0.34208 0.00255 -0.34346 1.11278 0.01626 96 3PX 0.15601 -0.00176 -0.08484 -0.43455 -0.00440 97 3PY 0.04776 -0.00300 -0.21349 0.32243 0.00620 98 3PZ -0.00095 0.04563 0.00062 0.00390 0.00328 99 4XX 0.01686 -0.00065 -0.05094 0.04639 0.00061 100 4YY 0.06242 -0.00185 0.01489 0.04108 0.00132 101 4ZZ 0.04702 -0.00077 0.03760 -0.06829 -0.00069 102 4XY -0.04088 0.00157 0.04829 -0.08487 -0.00117 103 4XZ 0.00007 -0.01182 0.00020 -0.00130 0.01726 104 4YZ 0.00060 0.01148 -0.00015 0.00051 0.00283 105 14 H 1S -0.14346 0.00425 -0.05878 -0.05486 -0.00180 106 2S 0.25029 -0.00869 -0.19834 0.38670 0.00888 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.66646 0.68404 0.68759 0.76626 0.79347 1 1 C 1S 0.05071 0.02302 0.01307 0.03141 0.00009 2 2S -0.46144 -0.27916 0.29120 -0.26575 -0.00098 3 2PX -0.10789 -0.16216 -0.31429 -0.15134 0.00300 4 2PY -0.66736 -0.52682 -0.27822 -0.14323 -0.00131 5 2PZ -0.00425 -0.00357 0.00282 -0.00069 0.04751 6 3S -0.01740 -0.21501 -0.55592 1.53720 -0.01370 7 3PX 0.70800 0.58041 0.67329 -0.05942 0.00114 8 3PY 1.07147 0.09475 1.51749 -0.69390 -0.00071 9 3PZ 0.00562 0.01003 -0.00532 -0.00140 -0.52863 10 4XX -0.06874 -0.09844 -0.01197 0.10777 -0.00111 11 4YY 0.10465 0.07939 0.07234 0.03847 0.00040 12 4ZZ -0.05081 -0.01862 -0.00822 -0.05311 0.00030 13 4XY 0.05248 0.03329 0.05092 -0.06086 -0.00009 14 4XZ 0.00065 0.00043 -0.00035 -0.00050 -0.02196 15 4YZ 0.00032 0.00034 0.00005 0.00027 -0.00350 16 2 O 1S -0.02495 -0.02677 0.00939 -0.01388 -0.00008 17 2S 0.10683 0.01707 0.09289 0.12089 -0.00105 18 2PX -0.07589 0.01131 -0.32208 0.01028 0.00271 19 2PY -0.33121 -0.21111 -0.04940 -0.11801 -0.00119 20 2PZ -0.00157 -0.00184 0.00012 0.00096 0.05674 21 3S -0.48942 0.17219 -0.91580 -0.00872 0.00499 22 3PX -0.11066 -0.13797 0.16462 -0.07156 -0.00146 23 3PY -0.05850 -0.19052 0.19997 -0.01697 -0.00086 24 3PZ 0.00010 -0.00172 0.00187 -0.00087 0.05569 25 4XX 0.04005 0.02490 0.01636 0.04515 -0.00042 26 4YY -0.13062 -0.12222 -0.02444 -0.03467 -0.00070 27 4ZZ 0.05553 0.01464 0.05506 0.03895 0.00002 28 4XY -0.04523 -0.01408 -0.01153 0.00337 0.00026 29 4XZ 0.00014 0.00024 -0.00052 0.00020 -0.03537 30 4YZ -0.00029 -0.00034 -0.00027 -0.00016 0.00806 31 3 H 1S -0.13565 0.16278 0.03193 -0.01377 0.12030 32 2S -0.04583 0.39799 0.00059 0.01486 -1.07996 33 4 C 1S -0.03165 0.02959 0.00998 0.01758 -0.00032 34 2S 0.12474 -0.30871 0.01561 0.26829 -0.00160 35 2PX -0.27696 0.20840 0.12623 0.16894 -0.00326 36 2PY 0.19607 -0.57766 0.26241 0.05622 -0.01155 37 2PZ 0.00091 0.00889 -0.00305 -0.00297 -0.87835 38 3S -0.07351 1.28694 0.82011 -1.28721 0.01052 39 3PX 0.97404 -0.65336 0.42583 -0.92699 0.01221 40 3PY -0.50228 1.69424 -0.24223 -0.48355 0.03485 41 3PZ -0.00256 -0.02409 0.00136 0.01279 2.35873 42 4XX 0.02782 0.03714 0.03900 -0.00062 0.00012 43 4YY -0.05585 -0.03277 0.02098 0.03828 -0.00067 44 4ZZ 0.01111 0.00418 -0.03239 -0.00318 0.00028 45 4XY 0.04516 -0.05585 0.01590 0.02213 -0.00056 46 4XZ -0.00110 0.00036 0.00004 0.00002 0.01093 47 4YZ 0.00017 -0.00012 -0.00097 -0.00042 -0.00578 48 5 H 1S -0.13944 0.15970 0.02927 -0.01259 -0.12265 49 2S -0.04623 0.39895 0.00062 0.02132 1.08481 50 6 C 1S 0.00962 -0.03157 0.02612 -0.00162 -0.00001 51 2S -0.12457 0.31020 -0.16963 -0.03813 -0.00003 52 2PX -0.48716 0.19869 0.62344 -0.03505 0.00224 53 2PY 0.45441 -0.45982 0.25183 -0.03554 0.00912 54 2PZ -0.00364 0.00706 -0.00059 0.00096 0.63377 55 3S 0.35192 -1.18452 0.80771 0.10127 0.00156 56 3PX 0.92773 -0.80411 -1.25767 0.60375 -0.01399 57 3PY -0.88457 1.37293 -0.82745 0.03476 -0.02593 58 3PZ 0.00891 -0.01839 0.00399 -0.00406 -2.02181 59 4XX -0.00443 -0.00652 0.03704 -0.00086 0.00016 60 4YY 0.00492 -0.00047 -0.01661 0.00509 0.00015 61 4ZZ 0.00048 -0.00037 -0.00185 -0.01066 -0.00019 62 4XY -0.04480 0.04841 0.02985 0.01536 -0.00009 63 4XZ 0.00051 -0.00060 -0.00051 -0.00012 0.03212 64 4YZ 0.00013 0.00030 0.00062 -0.00019 0.01088 65 7 H 1S 0.02343 -0.19361 0.11825 -0.00146 -0.06255 66 2S 0.12818 -0.26498 0.24606 -0.05522 0.78461 67 8 H 1S 0.02288 -0.19497 0.11645 -0.00146 0.06188 68 2S 0.12989 -0.26451 0.24427 -0.05810 -0.78122 69 9 H 1S 0.07089 -0.09311 -0.13650 -0.16288 0.00235 70 2S 0.11053 0.16866 -0.27381 -0.46390 0.00794 71 10 C 1S 0.00809 0.00609 -0.03922 -0.00922 0.00011 72 2S -0.06873 -0.01022 0.20138 -0.03250 0.00072 73 2PX -0.12895 -0.11509 0.46766 0.19524 -0.00298 74 2PY -0.09514 0.03153 0.14187 -0.25688 0.00012 75 2PZ -0.00170 -0.00271 -0.00377 0.00210 -0.42349 76 3S 0.13489 0.09388 -0.68271 0.47689 -0.01047 77 3PX 0.31076 0.26516 -1.22868 -0.44257 0.00530 78 3PY 0.30851 -0.29245 -0.39320 0.81944 -0.00183 79 3PZ 0.00197 0.00871 0.01023 -0.00693 1.22667 80 4XX -0.00624 0.01726 -0.04887 0.01534 -0.00058 81 4YY 0.00021 0.00904 -0.00561 -0.04313 0.00014 82 4ZZ -0.00147 -0.00958 0.02943 0.02395 0.00038 83 4XY 0.01349 0.02936 -0.03871 0.01704 -0.00092 84 4XZ -0.00032 -0.00051 0.00025 -0.00023 -0.04868 85 4YZ 0.00032 0.00003 0.00066 0.00074 -0.03552 86 11 H 1S 0.03125 0.02615 -0.11341 -0.01178 0.16609 87 2S 0.06655 -0.06863 -0.17545 0.13507 -0.67464 88 12 H 1S 0.03268 0.02712 -0.11271 -0.01242 -0.16567 89 2S 0.06850 -0.06583 -0.17206 0.13746 0.66844 90 13 O 1S 0.00996 -0.00052 -0.01164 -0.00870 0.00002 91 2S -0.06364 0.19638 0.10896 0.04490 -0.00120 92 2PX 0.12573 -0.01312 0.05646 0.06806 0.00027 93 2PY -0.02286 -0.13072 -0.18611 0.57151 0.00202 94 2PZ -0.00279 0.00089 0.00122 0.00030 0.21821 95 3S 0.13914 -0.41104 0.26365 -0.54367 0.00218 96 3PX -0.14086 -0.00691 -0.34363 0.51214 -0.00035 97 3PY -0.12401 0.01791 0.11137 -0.59643 -0.00223 98 3PZ 0.00103 -0.00265 0.00094 -0.00165 -0.13896 99 4XX 0.05051 0.09005 0.04910 -0.13339 -0.00018 100 4YY -0.03937 0.03158 0.04017 -0.04573 -0.00036 101 4ZZ -0.02583 0.06622 0.01059 0.08530 -0.00063 102 4XY 0.02097 -0.03218 -0.01303 -0.05822 -0.00023 103 4XZ -0.00025 0.00048 -0.00024 0.00028 -0.01987 104 4YZ -0.00008 0.00037 -0.00002 -0.00037 -0.02292 105 14 H 1S 0.16274 -0.03450 0.00680 -0.81096 0.00065 106 2S -0.31675 -0.01416 -0.05542 0.55982 0.00029 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.81530 0.84265 0.85998 0.87844 0.88274 1 1 C 1S 0.01083 -0.03178 -0.00020 0.00433 -0.02935 2 2S -0.46397 -0.65485 0.00016 0.04615 -0.27502 3 2PX 0.43315 -0.08260 0.00059 -0.01173 0.03873 4 2PY 0.18815 0.03539 0.00142 0.02571 -0.15491 5 2PZ 0.00035 -0.00045 -0.12096 -0.02375 -0.00380 6 3S 1.89766 2.15546 0.00810 0.14482 -0.96552 7 3PX -1.48873 -0.09747 -0.00234 0.07944 -0.40014 8 3PY 0.32906 -1.19015 0.00324 -0.13431 0.79437 9 3PZ 0.00413 -0.00453 0.25493 0.09728 0.01291 10 4XX -0.08361 0.02894 0.00060 0.00148 0.00957 11 4YY 0.10089 -0.10667 0.00011 0.03235 -0.21828 12 4ZZ -0.02723 -0.00496 -0.00048 -0.00759 0.04432 13 4XY 0.04346 0.02284 0.00017 0.00727 -0.03991 14 4XZ -0.00064 -0.00038 0.06878 0.05141 0.00656 15 4YZ 0.00000 -0.00055 0.03146 0.00395 -0.00072 16 2 O 1S 0.01659 -0.01028 0.00019 0.00007 -0.00087 17 2S -0.08123 0.20887 -0.00200 -0.04587 0.28357 18 2PX 0.04718 0.16602 -0.00133 -0.00222 0.03955 19 2PY -0.28723 0.22242 0.00157 -0.07603 0.51982 20 2PZ -0.00336 0.00480 -0.14037 -0.37150 -0.05278 21 3S -0.50747 -0.00877 -0.00184 0.08338 -0.47766 22 3PX 0.32006 -0.31691 0.00255 -0.00670 -0.01886 23 3PY 0.66741 -0.40808 0.00141 0.14244 -0.96342 24 3PZ 0.00354 -0.00420 0.06735 0.36223 0.05180 25 4XX -0.06487 0.06256 -0.00043 -0.01823 0.11919 26 4YY -0.07656 0.09450 -0.00044 -0.02472 0.16232 27 4ZZ 0.02006 0.07423 -0.00037 -0.01876 0.11179 28 4XY -0.01626 -0.02426 0.00028 -0.00193 0.00858 29 4XZ -0.00027 0.00029 0.00987 -0.01022 -0.00184 30 4YZ -0.00017 0.00025 -0.01240 -0.00163 0.00017 31 3 H 1S -0.29866 -0.02494 0.47868 0.39868 -0.11456 32 2S 0.06389 -0.25351 -0.87824 -0.47048 -0.16652 33 4 C 1S -0.02032 0.00168 -0.00003 0.00200 -0.01258 34 2S 0.02962 -0.00262 -0.00335 0.02969 -0.18676 35 2PX 0.14280 0.39862 0.00388 0.01096 -0.02131 36 2PY -0.17406 0.14038 -0.00426 0.00654 -0.05167 37 2PZ 0.00701 -0.00482 -0.47106 -0.17634 -0.02551 38 3S -0.78903 -0.70148 0.00712 -0.06966 0.43804 39 3PX -0.62325 -1.74635 -0.01050 -0.13124 0.74814 40 3PY -0.27718 -0.66878 -0.00176 0.04232 -0.30868 41 3PZ -0.01306 0.02534 0.36312 0.08284 0.01751 42 4XX -0.02582 -0.04468 -0.00038 0.00291 -0.01448 43 4YY 0.00809 0.02746 -0.00263 -0.00833 0.04796 44 4ZZ -0.02055 -0.01366 0.00251 0.00860 -0.05249 45 4XY -0.08048 0.03119 0.00020 -0.00011 0.01157 46 4XZ 0.00076 0.00026 -0.02536 -0.04948 -0.00551 47 4YZ -0.00013 0.00088 -0.16244 -0.10416 -0.01627 48 5 H 1S -0.29570 -0.01603 -0.47837 -0.35127 -0.22197 49 2S 0.04809 -0.24617 0.86888 0.49907 -0.02555 50 6 C 1S -0.02349 -0.00624 -0.00016 0.00177 -0.01243 51 2S 0.01548 -0.08238 0.00094 0.01923 -0.11983 52 2PX 0.42669 -0.08686 -0.00020 -0.02429 0.12662 53 2PY 0.41906 -0.02937 -0.00864 -0.02160 0.16850 54 2PZ -0.00546 0.00364 -0.79236 0.29906 0.04012 55 3S 0.26722 -0.25361 -0.00560 -0.10148 0.58928 56 3PX -1.19699 0.82784 0.00407 0.09013 -0.41029 57 3PY -0.63411 0.39876 0.02213 0.08758 -0.56651 58 3PZ 0.01338 -0.02014 1.71292 -0.22023 -0.03050 59 4XX 0.06115 -0.00883 0.00011 -0.00615 0.04207 60 4YY -0.02507 0.01119 0.00186 0.00802 -0.06619 61 4ZZ -0.02630 -0.02890 -0.00214 0.00031 0.00780 62 4XY -0.01823 0.05127 0.00022 0.00400 -0.02728 63 4XZ 0.00007 0.00046 -0.02115 -0.08401 -0.01238 64 4YZ -0.00026 -0.00065 0.10245 -0.07949 -0.00866 65 7 H 1S -0.29745 -0.09668 0.30830 -0.26694 -0.10879 66 2S 0.33881 -0.13116 -1.26861 0.45432 0.26419 67 8 H 1S -0.29645 -0.09613 -0.31166 0.28669 -0.03946 68 2S 0.34234 -0.14446 1.26941 -0.51431 0.13029 69 9 H 1S -0.27278 -0.16000 -0.00194 0.05705 -0.47821 70 2S -0.01741 -1.03698 -0.00447 -0.14680 1.02835 71 10 C 1S -0.03107 -0.02507 -0.00018 0.00145 -0.01286 72 2S -0.01708 -0.10084 -0.00127 -0.00406 0.02514 73 2PX -0.09728 0.24848 0.00035 0.05153 -0.34531 74 2PY -0.01541 -0.55455 -0.00459 -0.05498 0.41999 75 2PZ 0.00200 0.00033 -0.18620 0.60469 0.08794 76 3S -0.42346 0.95380 0.00702 0.08712 -0.44048 77 3PX -0.58643 -0.64193 -0.00227 -0.03764 0.26230 78 3PY -0.32343 1.45668 0.00655 0.13654 -0.90699 79 3PZ -0.00085 -0.00210 -0.03314 -1.14115 -0.15743 80 4XX -0.04498 0.06686 0.00039 0.01138 -0.07471 81 4YY 0.01051 -0.06991 -0.00109 0.00037 0.00023 82 4ZZ -0.01135 -0.01207 0.00050 -0.00855 0.05411 83 4XY -0.00207 0.00071 0.00014 -0.00629 0.06440 84 4XZ 0.00023 -0.00071 -0.00296 0.07089 0.00909 85 4YZ 0.00008 -0.00035 -0.03321 0.12228 0.02065 86 11 H 1S -0.22530 -0.22630 0.08615 -0.42171 0.00550 87 2S -0.12932 0.41403 -0.13159 1.16667 -0.25522 88 12 H 1S -0.22301 -0.23386 -0.08936 0.40410 0.13946 89 2S -0.13588 0.43549 0.13544 -1.04398 -0.59432 90 13 O 1S -0.00426 0.01247 0.00004 0.00289 -0.01884 91 2S -0.01698 -0.20600 -0.00333 -0.00459 -0.01112 92 2PX -0.00478 -0.23569 0.00010 -0.02282 0.14321 93 2PY 0.16910 -0.23735 0.00152 -0.00096 -0.00678 94 2PZ 0.00174 -0.00366 0.01457 0.21159 0.03191 95 3S 0.27925 -0.23256 0.00701 -0.08305 0.57287 96 3PX -0.07461 0.39582 -0.00205 0.06257 -0.40874 97 3PY -0.07049 0.10449 -0.00240 -0.02976 0.19367 98 3PZ -0.00094 0.00361 -0.07024 -0.26873 -0.03855 99 4XX 0.02943 -0.06561 -0.00073 0.00462 -0.04756 100 4YY -0.04352 -0.05157 -0.00043 -0.00781 0.04443 101 4ZZ -0.02147 -0.01941 -0.00157 0.00128 -0.02015 102 4XY 0.00700 0.08321 0.00076 0.00630 -0.03120 103 4XZ 0.00007 0.00013 0.01751 0.00818 0.00081 104 4YZ -0.00011 -0.00070 0.02714 0.03109 0.00435 105 14 H 1S 0.13351 0.35759 0.00364 0.03354 -0.19219 106 2S 0.11961 -0.60710 -0.00362 -0.06205 0.34808 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.90531 0.92224 0.94026 0.94597 0.95516 1 1 C 1S -0.01988 -0.00264 0.00066 -0.00051 0.00030 2 2S -0.33882 -0.33325 0.00827 0.03092 -0.51700 3 2PX 0.21138 0.09720 -0.00136 -0.01755 0.31612 4 2PY -0.13973 -0.07250 -0.00198 0.00184 -0.02239 5 2PZ -0.00116 0.00027 -0.03243 0.13159 0.00891 6 3S -0.38009 1.37650 -0.00624 -0.15236 1.72820 7 3PX -0.80145 0.00599 0.02301 0.06777 -1.22403 8 3PY 0.93378 0.05092 -0.00404 -0.00450 0.22703 9 3PZ 0.00506 -0.00347 -0.16356 -0.50368 -0.03008 10 4XX -0.07974 -0.02845 0.00055 0.00092 -0.03618 11 4YY -0.09561 0.04452 0.00309 -0.00384 0.01469 12 4ZZ 0.04739 0.00313 -0.00038 0.00103 -0.00134 13 4XY -0.05817 -0.06736 -0.00034 -0.00005 0.00429 14 4XZ -0.00037 0.00001 -0.05076 0.06686 0.00429 15 4YZ -0.00068 0.00056 0.00970 0.04301 0.00283 16 2 O 1S 0.00307 0.00354 -0.00003 -0.00074 0.00925 17 2S 0.09770 0.07812 -0.00177 -0.00690 0.04356 18 2PX -0.03341 0.04660 0.00081 0.00106 -0.02893 19 2PY 0.18323 -0.10826 -0.00601 0.00612 -0.03795 20 2PZ -0.00463 -0.00164 0.52811 0.00532 -0.00033 21 3S -0.43341 -0.45447 0.00267 0.04548 -0.49926 22 3PX 0.23247 -0.01060 -0.00328 -0.01628 0.29420 23 3PY -0.40148 0.21223 0.01059 -0.02042 0.14109 24 3PZ 0.00390 0.00254 -0.56476 0.07511 0.00560 25 4XX 0.04284 -0.00219 -0.00110 -0.00022 0.00799 26 4YY 0.03475 -0.01791 -0.00156 0.00104 -0.02235 27 4ZZ 0.07653 0.06958 -0.00061 -0.00626 0.06813 28 4XY 0.02083 0.00450 0.00017 0.00094 -0.00811 29 4XZ -0.00059 0.00002 -0.01002 0.01436 0.00112 30 4YZ 0.00006 -0.00026 -0.00136 -0.01946 -0.00161 31 3 H 1S 0.10508 0.51088 -0.00285 0.24922 -0.24372 32 2S -0.48800 -1.09765 -0.67061 -0.43585 0.36277 33 4 C 1S -0.01324 0.02655 0.00008 0.00045 -0.01704 34 2S -0.49890 -0.84910 0.00860 -0.03826 0.30640 35 2PX -0.24440 0.16725 0.00015 -0.00882 0.09842 36 2PY 0.12528 0.47640 -0.00877 0.00461 -0.13915 37 2PZ -0.00182 -0.00381 -0.34428 -0.16022 -0.00944 38 3S 1.39964 1.63910 -0.00811 0.14531 -1.54819 39 3PX 0.70812 -0.35908 0.00531 0.05539 -0.62535 40 3PY -0.32477 -0.79309 0.03661 0.02484 -0.22510 41 3PZ 0.00094 0.00680 1.25523 0.26519 0.01737 42 4XX -0.08099 -0.14341 0.00125 -0.00210 0.01228 43 4YY 0.00146 -0.03581 -0.00110 -0.00065 -0.02263 44 4ZZ 0.00560 0.06692 0.00128 0.00047 0.00356 45 4XY -0.05930 0.00098 0.00078 -0.00029 -0.01421 46 4XZ 0.00172 -0.00035 0.08212 -0.09361 -0.00552 47 4YZ -0.00088 0.00152 -0.01452 -0.07075 -0.00483 48 5 H 1S 0.09995 0.51286 0.00335 -0.21650 -0.27537 49 2S -0.48313 -1.10058 0.69518 0.37341 0.41858 50 6 C 1S -0.00344 -0.01248 -0.00012 -0.00174 0.01945 51 2S -0.14760 0.08003 -0.00096 0.03709 -0.87164 52 2PX 0.23827 0.11610 0.00068 -0.00251 0.10857 53 2PY -0.04533 0.09629 0.00033 0.02657 -0.40436 54 2PZ 0.00198 -0.00035 -0.00777 0.13441 0.01166 55 3S 0.67478 -0.28296 0.00156 -0.09726 2.13898 56 3PX -1.09741 -0.30510 -0.00589 0.00429 -0.43597 57 3PY -0.04919 -0.26964 -0.00688 -0.02371 0.44309 58 3PZ -0.00521 0.00244 -0.66470 0.04685 0.00103 59 4XX -0.01747 0.00493 -0.00043 0.00561 -0.11731 60 4YY 0.00996 -0.06691 0.00206 -0.00177 -0.03965 61 4ZZ -0.00751 0.05452 -0.00202 -0.00118 0.06234 62 4XY -0.01431 0.00192 -0.00019 0.00088 -0.01652 63 4XZ -0.00121 0.00010 -0.01843 -0.01266 -0.00094 64 4YZ 0.00127 0.00110 0.09553 -0.13160 -0.00677 65 7 H 1S 0.00769 0.01998 0.28829 -0.39841 0.47416 66 2S -0.07821 0.18914 -0.03125 0.50770 -0.97532 67 8 H 1S 0.00017 0.02216 -0.28946 0.33604 0.51907 68 2S -0.07697 0.18507 0.03044 -0.40391 -1.02887 69 9 H 1S 0.73419 -0.08807 0.00068 0.00007 0.02541 70 2S -0.95046 0.11710 0.00558 0.02377 -0.47334 71 10 C 1S 0.00853 0.01737 -0.00007 -0.00118 0.00885 72 2S -0.09360 -0.42446 0.00566 0.02869 -0.54798 73 2PX 0.10005 -0.06523 -0.00055 -0.01564 0.21259 74 2PY -0.38147 0.27995 0.00532 -0.00696 0.06556 75 2PZ 0.01670 -0.00284 0.39850 -0.04074 -0.00144 76 3S -0.57296 0.59181 -0.01424 -0.05324 0.81824 77 3PX -0.31647 -0.07967 0.00238 0.03771 -0.69598 78 3PY 0.03471 -0.38561 -0.00842 -0.00631 -0.08843 79 3PZ -0.01569 0.00319 -0.23611 -0.27071 -0.01955 80 4XX 0.03177 -0.06181 0.00023 0.00583 -0.10564 81 4YY 0.07456 -0.02860 0.00350 0.00260 -0.05215 82 4ZZ -0.13496 0.03715 -0.00299 -0.00402 0.05879 83 4XY -0.14401 -0.00088 -0.00036 0.00191 -0.04424 84 4XZ 0.00157 0.00010 -0.03625 0.05590 0.00427 85 4YZ 0.00141 0.00074 0.15057 -0.06775 -0.00224 86 11 H 1S -0.30839 0.24518 -0.49920 0.17349 0.31238 87 2S 0.44812 -0.47596 0.71416 -0.02246 -0.53860 88 12 H 1S -0.28241 0.24460 0.49637 -0.22441 0.29133 89 2S 0.40163 -0.47680 -0.71014 0.09087 -0.53985 90 13 O 1S -0.00747 0.01339 0.00027 -0.00034 0.00124 91 2S 0.14717 -0.22991 -0.00598 0.00117 0.10166 92 2PX 0.18735 -0.23954 -0.00883 0.01602 -0.07609 93 2PY 0.08527 0.19689 0.00317 0.00191 -0.01947 94 2PZ 0.01031 -0.00294 -0.30818 -0.75342 -0.04574 95 3S 0.23989 0.14701 0.00409 -0.00287 -0.01891 96 3PX -0.37700 0.52492 0.01410 -0.02475 0.06856 97 3PY 0.07450 -0.40276 -0.01041 0.00302 0.04765 98 3PZ -0.01145 0.00276 0.40768 0.99330 0.06157 99 4XX 0.06106 -0.02401 -0.00111 -0.00129 0.05347 100 4YY 0.05023 -0.10125 -0.00165 0.00195 0.01740 101 4ZZ 0.02272 -0.05955 -0.00254 0.00053 0.02007 102 4XY -0.04441 0.02783 0.00046 -0.00073 -0.00483 103 4XZ -0.00069 -0.00005 -0.00020 0.04872 0.00331 104 4YZ 0.00013 -0.00047 -0.04306 0.00523 0.00048 105 14 H 1S -0.16577 0.18423 0.00723 -0.01422 0.10086 106 2S 0.46018 -0.46655 -0.01642 0.01813 0.04619 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.96664 0.98321 1.04765 1.09185 1.12076 1 1 C 1S -0.01594 0.01977 -0.02011 -0.00072 -0.00635 2 2S -0.19718 0.44949 -0.68007 -0.01643 -0.06337 3 2PX -0.04486 -0.07098 0.21389 0.00566 0.11961 4 2PY 0.16983 -0.26088 0.01718 0.00019 0.08126 5 2PZ -0.00048 0.00300 0.00614 -0.22508 -0.00043 6 3S 0.78189 -1.34064 3.53402 0.08004 0.39962 7 3PX -0.54502 0.92116 -1.58531 -0.04219 -0.98783 8 3PY -0.76523 1.26308 -0.14235 0.00619 -0.69864 9 3PZ -0.00155 -0.00854 -0.03022 1.26708 -0.00156 10 4XX -0.04629 0.12663 -0.10179 -0.00150 -0.03364 11 4YY -0.04159 0.00561 0.03959 -0.00022 0.04260 12 4ZZ 0.01494 -0.03184 0.04719 0.00125 -0.02255 13 4XY 0.06942 -0.06104 -0.04711 -0.00235 -0.09784 14 4XZ -0.00036 -0.00014 -0.00152 0.11590 -0.00047 15 4YZ -0.00037 0.00034 -0.00076 0.07389 -0.00016 16 2 O 1S -0.00209 0.00646 0.02242 0.00063 -0.01111 17 2S 0.09619 0.01024 0.37768 0.00709 -0.04104 18 2PX 0.04024 0.05067 -0.13159 -0.00379 -0.77944 19 2PY 0.00807 0.18502 0.01828 0.00295 0.13648 20 2PZ 0.00253 -0.00650 -0.01580 0.65628 0.00025 21 3S 0.12600 -0.47197 -1.30849 -0.03274 0.52728 22 3PX -0.04268 -0.12814 0.53084 0.01524 1.26958 23 3PY -0.01318 -0.22726 0.25680 0.00235 -0.31338 24 3PZ -0.00268 0.00972 0.02762 -1.17857 -0.00029 25 4XX 0.01445 0.01104 0.04769 0.00131 0.04245 26 4YY 0.05436 0.00186 0.07063 0.00141 -0.03470 27 4ZZ 0.01628 0.02848 0.23063 0.00518 -0.07277 28 4XY -0.01270 -0.00244 0.01621 0.00071 0.10198 29 4XZ -0.00034 0.00012 0.00008 -0.00520 0.00026 30 4YZ 0.00028 -0.00008 0.00084 -0.08351 0.00032 31 3 H 1S -0.07725 -0.21248 0.01687 0.24603 -0.11865 32 2S 0.06107 0.62225 0.05693 0.18896 -0.17579 33 4 C 1S 0.00953 -0.00723 0.03126 0.00066 -0.02721 34 2S 0.07648 0.42310 0.75117 0.01433 -0.44004 35 2PX 0.09332 0.00591 -0.08183 -0.00183 0.11882 36 2PY 0.04867 -0.26507 0.17403 0.00559 -0.11014 37 2PZ -0.00538 0.00706 -0.00874 0.16352 -0.00223 38 3S -0.76831 0.25120 -2.81889 -0.06236 0.37012 39 3PX -0.84108 0.90896 -0.80250 -0.01371 -1.12555 40 3PY -0.21738 0.68882 -0.98092 -0.04006 -0.06595 41 3PZ 0.01927 -0.02575 0.03780 -1.24575 0.01788 42 4XX 0.02311 0.07413 -0.03948 -0.00162 -0.04127 43 4YY 0.01104 0.07940 0.09718 0.00101 -0.02546 44 4ZZ -0.02250 -0.07105 0.02373 0.00216 -0.00628 45 4XY -0.02678 0.01779 -0.07195 -0.00166 0.00357 46 4XZ 0.00081 -0.00076 0.00126 -0.04443 -0.00034 47 4YZ -0.00092 -0.00190 -0.00162 -0.10743 0.00170 48 5 H 1S -0.07844 -0.21587 0.01659 -0.24626 -0.11240 49 2S 0.08215 0.60269 0.08793 -0.19353 -0.16742 50 6 C 1S -0.01106 -0.01694 0.04689 0.00068 0.00774 51 2S 0.63389 0.27840 0.96778 0.01954 0.14217 52 2PX -0.02558 0.17047 0.05042 0.00309 -0.28392 53 2PY 0.25914 0.08851 -0.03771 0.00193 -0.08271 54 2PZ -0.00346 0.00055 0.00035 -0.01075 0.00442 55 3S -1.65088 -0.24447 -1.46474 -0.02625 -1.20009 56 3PX 0.23351 -0.65693 -0.06749 -0.00477 0.77620 57 3PY -0.27459 -0.30570 -0.50711 -0.01032 0.69488 58 3PZ -0.00249 0.01104 -0.00318 0.79404 -0.02594 59 4XX 0.05625 0.02779 0.13921 0.00303 0.02792 60 4YY 0.04474 0.01786 0.05574 -0.00160 0.01752 61 4ZZ -0.02988 -0.02198 0.01876 0.00250 -0.04953 62 4XY -0.02457 -0.03416 -0.01964 -0.00181 0.06738 63 4XZ 0.00022 -0.00006 0.00049 -0.09478 0.00011 64 4YZ -0.00032 -0.00217 -0.00081 -0.10663 -0.00152 65 7 H 1S -0.30175 -0.18511 0.17155 -0.30726 -0.13123 66 2S 0.70265 0.36060 0.57012 0.09313 0.03823 67 8 H 1S -0.30611 -0.17465 0.17084 0.30976 -0.12997 68 2S 0.70319 0.35375 0.56145 -0.05934 0.01490 69 9 H 1S 0.34895 0.41511 0.08329 0.00233 -0.07007 70 2S -0.97899 -0.39135 0.51181 0.00725 -0.29593 71 10 C 1S 0.03466 0.02005 0.04099 0.00075 0.00512 72 2S -0.95513 -0.32382 0.89176 0.01211 -0.12561 73 2PX 0.38605 0.16687 -0.03366 -0.00071 0.08051 74 2PY 0.07886 0.04296 0.00748 0.00087 -0.09658 75 2PZ 0.00190 -0.00366 0.00211 -0.01806 0.00279 76 3S 2.39112 0.37957 -2.06002 -0.03245 0.97159 77 3PX -0.58583 -0.28224 0.24669 0.00104 0.07939 78 3PY 0.13303 -0.43730 0.19280 -0.00543 0.57269 79 3PZ -0.00290 0.00377 -0.00363 -0.50164 -0.00453 80 4XX -0.06177 -0.04260 0.07062 0.00086 0.05369 81 4YY -0.03551 0.04537 0.04052 -0.00033 -0.04394 82 4ZZ -0.00551 -0.04552 0.04548 0.00153 0.00339 83 4XY -0.01022 -0.03530 0.02585 0.00154 0.03753 84 4XZ -0.00017 0.00142 -0.00052 0.11808 -0.00141 85 4YZ 0.00149 -0.00283 0.00050 -0.04823 0.00086 86 11 H 1S 0.41922 0.14053 0.12755 0.16260 0.05978 87 2S -0.78193 -0.35692 0.46646 0.10473 0.03261 88 12 H 1S 0.42672 0.12973 0.13179 -0.15741 0.06248 89 2S -0.79276 -0.34513 0.45927 -0.09516 0.03060 90 13 O 1S -0.00225 -0.00956 0.01123 0.00026 0.00330 91 2S 0.32763 -0.50653 0.30882 0.00744 -0.15551 92 2PX 0.19032 -0.40098 -0.35828 -0.00822 0.06323 93 2PY -0.20912 0.25496 -0.08150 -0.00052 0.08528 94 2PZ -0.00282 -0.00587 -0.01263 0.30476 0.00038 95 3S -0.77697 1.37247 -0.67167 -0.00976 0.33524 96 3PX -0.19968 0.30956 0.81775 0.01708 -0.00668 97 3PY 0.42190 -0.54598 0.10045 0.00167 -0.07373 98 3PZ 0.00419 0.00913 0.02205 -0.64859 -0.00031 99 4XX 0.06350 -0.14740 0.12838 0.00337 -0.02009 100 4YY 0.06748 -0.08084 -0.00090 0.00055 -0.00010 101 4ZZ 0.16053 -0.25645 0.14349 0.00259 -0.09279 102 4XY -0.01560 0.01340 -0.04035 -0.00073 0.03456 103 4XZ 0.00031 0.00084 0.00190 -0.04828 -0.00041 104 4YZ -0.00060 0.00087 -0.00139 0.06348 0.00002 105 14 H 1S -0.25389 0.36155 -0.04338 -0.00014 0.16050 106 2S 0.49339 -0.76641 -0.10601 -0.00269 -0.17046 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.25634 1.35971 1.40269 1.41729 1.46802 1 1 C 1S 0.01517 0.00041 0.00030 -0.01816 0.00910 2 2S 0.08986 0.00314 0.00047 -0.05554 -0.00144 3 2PX -0.12633 -0.00004 -0.00084 0.03398 0.02638 4 2PY -0.00639 -0.00030 -0.00003 0.01016 0.05952 5 2PZ 0.00037 0.04247 -0.02547 0.00051 -0.00018 6 3S -0.68038 -0.01292 -0.03445 1.13297 -0.26944 7 3PX 0.18437 0.01365 -0.00312 -0.09286 0.80998 8 3PY -0.55657 0.00600 0.00383 -0.75818 -0.50862 9 3PZ -0.00798 -0.05853 0.18984 -0.00084 -0.00509 10 4XX 0.00897 -0.00155 0.00045 -0.02052 0.02927 11 4YY 0.06257 0.00029 -0.00259 -0.02123 0.00316 12 4ZZ -0.04569 0.00149 0.00159 0.05048 -0.00864 13 4XY -0.10453 0.00087 0.00168 -0.01786 0.00545 14 4XZ 0.00022 -0.43248 -0.23879 -0.00659 0.00171 15 4YZ -0.00309 -0.13683 0.55386 0.00422 0.00016 16 2 O 1S -0.01195 0.00014 -0.00033 -0.00377 -0.01046 17 2S -0.05351 0.00244 -0.00375 -0.11477 -0.29530 18 2PX -0.12636 0.00085 -0.00017 -0.06309 0.05066 19 2PY -0.06352 -0.00133 -0.00092 0.11637 0.12183 20 2PZ -0.00251 0.00744 -0.08729 -0.00176 -0.00032 21 3S 0.58773 -0.00658 0.01493 0.35448 0.76568 22 3PX 0.16325 -0.00339 -0.00069 0.11088 -0.27690 23 3PY -0.06035 0.00278 -0.00324 -0.20443 -0.25625 24 3PZ 0.00633 0.10219 -0.15982 0.00099 0.00103 25 4XX 0.06277 0.00085 0.00028 -0.05736 -0.07832 26 4YY -0.02131 0.00066 0.00063 -0.07130 -0.08663 27 4ZZ -0.11530 0.00067 -0.00408 0.05117 -0.03543 28 4XY 0.00707 -0.00005 -0.00136 0.04866 -0.04350 29 4XZ 0.00074 -0.11065 -0.18651 -0.00103 0.00096 30 4YZ 0.00220 0.13744 -0.29847 -0.00181 0.00003 31 3 H 1S -0.06067 0.05887 0.03136 0.35675 -0.09828 32 2S -0.06309 0.01905 0.13829 0.49573 -0.22327 33 4 C 1S 0.00062 -0.00113 -0.00138 0.07698 -0.03246 34 2S -0.04997 -0.01870 -0.02026 1.27193 -0.46472 35 2PX -0.35138 0.00210 -0.00238 -0.12696 -0.03138 36 2PY 0.02771 0.00046 0.00105 0.03817 0.11269 37 2PZ -0.00193 0.01248 0.04827 -0.00098 -0.00110 38 3S -0.59537 0.05488 0.05698 -3.41535 1.15105 39 3PX 1.46074 -0.00249 0.00863 -0.07232 0.55414 40 3PY -0.53618 -0.00022 -0.00818 0.16739 -0.17433 41 3PZ 0.01493 -0.25563 -0.28480 -0.00001 0.00422 42 4XX -0.04179 0.00110 -0.00115 0.09825 0.18648 43 4YY 0.05849 -0.00759 0.00157 -0.08455 -0.37304 44 4ZZ -0.03734 0.00415 -0.00263 0.12085 0.12370 45 4XY -0.01514 0.00395 0.00066 -0.04023 -0.01915 46 4XZ 0.00208 0.45689 -0.06434 0.00348 -0.00471 47 4YZ -0.00320 -0.09237 0.06533 0.00279 0.00630 48 5 H 1S -0.06250 -0.06607 -0.04424 0.35628 -0.09886 49 2S -0.04753 -0.03271 -0.15632 0.49658 -0.22117 50 6 C 1S -0.02992 -0.00042 0.00012 0.04443 -0.04515 51 2S -0.54053 -0.00772 0.00024 0.59014 -0.46360 52 2PX -0.05152 -0.00256 -0.00058 -0.00082 -0.01171 53 2PY 0.04734 -0.00031 0.00017 -0.03218 0.11584 54 2PZ -0.00202 -0.03739 0.01839 0.00103 -0.00183 55 3S 1.47184 0.01856 -0.00153 -2.22453 1.75810 56 3PX 0.95080 -0.00976 -0.00808 1.62212 -0.23560 57 3PY -0.21723 0.01127 0.00149 0.28282 -0.11431 58 3PZ 0.00626 0.45699 0.01970 -0.00493 0.00125 59 4XX -0.01401 -0.00165 0.00020 -0.07313 -0.31902 60 4YY -0.04596 0.00290 -0.00008 0.18612 0.48617 61 4ZZ -0.01426 -0.00203 0.00030 -0.05107 -0.21481 62 4XY -0.05917 -0.00326 0.00121 0.01051 0.12125 63 4XZ -0.00106 -0.40754 0.03758 -0.00296 0.00311 64 4YZ 0.00004 0.04624 0.01658 -0.00284 -0.01027 65 7 H 1S -0.14126 -0.09015 0.00514 0.11487 -0.25442 66 2S -0.14542 -0.12368 -0.02041 0.14926 -0.11805 67 8 H 1S -0.14032 0.08567 -0.00432 0.11622 -0.25558 68 2S -0.14350 0.11378 0.01987 0.14479 -0.11726 69 9 H 1S -0.12562 0.00268 0.00152 -0.39883 -0.00228 70 2S -0.04369 0.00131 0.00053 -0.26298 0.14549 71 10 C 1S -0.05392 0.00108 0.00050 -0.10948 0.03081 72 2S -0.82328 0.01570 0.00741 -1.44641 0.52799 73 2PX -0.17091 0.00226 0.00092 -0.13392 0.02397 74 2PY 0.03316 -0.00147 -0.00082 0.05426 0.07691 75 2PZ 0.00000 -0.05997 -0.00445 -0.00083 -0.00013 76 3S 2.05754 -0.04425 -0.02119 4.76794 -1.67497 77 3PX 0.42297 -0.00945 -0.00338 1.04368 -0.38678 78 3PY -0.22781 -0.00101 0.00206 0.26075 -0.06954 79 3PZ -0.00147 -0.30815 0.03762 -0.00408 0.00185 80 4XX -0.06696 0.00132 0.00046 0.01481 0.18952 81 4YY 0.00067 -0.00082 0.00040 -0.16431 -0.32722 82 4ZZ -0.05790 0.00156 -0.00004 -0.01107 0.18777 83 4XY -0.00703 0.00324 -0.00050 -0.02266 -0.17042 84 4XZ 0.00168 0.34029 -0.04885 0.00244 -0.00156 85 4YZ -0.00100 -0.03188 0.01141 0.00172 0.00655 86 11 H 1S -0.24957 0.13465 -0.00347 -0.38519 0.15657 87 2S -0.32091 0.06796 -0.01352 -0.52154 0.19947 88 12 H 1S -0.25028 -0.12593 0.00694 -0.38678 0.15869 89 2S -0.32484 -0.05384 0.02189 -0.52142 0.19951 90 13 O 1S -0.01579 0.00011 -0.00086 0.03658 0.02658 91 2S -0.12248 0.00070 -0.01074 0.50036 0.60933 92 2PX -0.52023 0.00042 -0.00365 0.07428 -0.24509 93 2PY -0.34700 0.00056 -0.00473 0.15637 0.07590 94 2PZ 0.00080 -0.00567 0.06335 0.00042 0.00074 95 3S 0.39925 -0.00276 0.03498 -1.57528 -1.56698 96 3PX 1.44319 -0.00125 0.00863 -0.07186 0.64454 97 3PY 0.74358 -0.00252 0.01539 -0.53087 -0.31473 98 3PZ -0.00196 0.09393 0.03066 0.00067 -0.00251 99 4XX -0.01454 0.00036 -0.00185 0.17248 0.24138 100 4YY -0.17395 0.00203 -0.00311 0.18660 0.20827 101 4ZZ 0.06622 -0.00136 -0.00406 0.04907 -0.00390 102 4XY -0.11935 -0.00017 -0.00282 0.02591 -0.04459 103 4XZ -0.00267 0.05121 0.42723 0.00632 -0.00241 104 4YZ -0.00054 -0.19532 -0.20624 -0.00319 0.00115 105 14 H 1S -0.48649 -0.00017 -0.00765 0.25766 -0.04246 106 2S -0.62814 0.00019 -0.00681 0.21183 -0.06880 71 72 73 74 75 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.54380 1.60500 1.66490 1.70161 1.75747 1 1 C 1S -0.02766 -0.01768 -0.01088 -0.00005 0.00026 2 2S -0.42952 0.18321 0.10088 0.00290 0.00270 3 2PX 0.13870 -0.11014 -0.11346 -0.00261 0.00094 4 2PY -0.03521 0.02156 0.14568 0.00375 0.00109 5 2PZ 0.00034 0.00043 0.00017 0.01903 -0.04178 6 3S -1.70141 0.65763 -1.17879 -0.02710 -0.00825 7 3PX -3.03459 -0.14889 0.50610 0.01757 -0.01624 8 3PY -1.09481 -0.09426 -1.83448 -0.03613 0.02067 9 3PZ 0.00646 -0.00018 0.01128 -0.36214 -0.47260 10 4XX 0.11598 -0.26305 -0.13774 -0.00219 -0.00199 11 4YY -0.15375 0.09210 0.07047 0.00196 0.00122 12 4ZZ 0.01051 0.19308 0.08528 0.00064 0.00120 13 4XY -0.00010 -0.09521 0.01792 0.00060 0.00497 14 4XZ -0.00045 -0.00020 -0.01113 0.22593 0.30649 15 4YZ -0.00308 0.00242 -0.00458 0.05273 0.17015 16 2 O 1S -0.06501 0.00148 -0.03980 -0.00068 0.00040 17 2S -1.10268 -0.12381 -1.00669 -0.01870 0.00366 18 2PX -0.04964 0.01805 0.07142 0.00110 -0.00143 19 2PY 0.05618 0.13540 0.29826 0.00637 0.00262 20 2PZ 0.00176 -0.00197 0.00325 -0.02519 -0.12795 21 3S 3.68243 0.11531 3.03504 0.05674 -0.01730 22 3PX 0.38502 0.03496 -0.35437 -0.00748 0.00709 23 3PY -1.20398 -0.12831 -0.97508 -0.01840 0.00174 24 3PZ -0.00550 0.00222 -0.00675 0.09163 0.21053 25 4XX -0.04869 -0.17000 -0.17453 -0.00055 0.00241 26 4YY -0.40426 -0.09885 -0.32620 -0.00542 0.00253 27 4ZZ -0.30339 0.19526 -0.11762 -0.00512 -0.00220 28 4XY 0.02781 0.21460 -0.02489 -0.00236 -0.00042 29 4XZ -0.00092 0.00392 -0.00671 0.28933 0.43889 30 4YZ 0.00160 -0.00335 0.00472 -0.04480 -0.35673 31 3 H 1S 0.17676 0.22190 -0.10725 -0.15163 -0.24438 32 2S 0.20428 0.26773 -0.15723 -0.21624 -0.36451 33 4 C 1S 0.03794 0.07056 -0.03560 -0.00099 0.00035 34 2S 0.46435 1.17396 -0.45410 -0.01713 -0.00253 35 2PX 0.00296 0.33107 0.23971 0.00579 0.00325 36 2PY 0.01951 0.08362 0.04493 0.00101 -0.00151 37 2PZ 0.00122 -0.00054 0.00253 -0.09559 -0.07486 38 3S -2.30354 -4.01518 1.33610 0.04533 -0.00687 39 3PX -0.85641 0.19328 -0.94078 -0.01444 0.00236 40 3PY -0.04141 -0.84200 0.26025 0.00834 0.00255 41 3PZ -0.00950 0.00838 -0.03255 0.83986 1.24093 42 4XX 0.09673 -0.10765 0.16394 0.00612 0.00869 43 4YY -0.04916 0.09788 -0.31315 -0.00958 -0.01365 44 4ZZ -0.01048 0.08307 0.11627 0.00274 0.00486 45 4XY -0.02848 -0.09656 -0.23123 -0.00536 -0.00583 46 4XZ 0.00141 0.00083 -0.00402 0.22677 -0.05364 47 4YZ 0.00142 0.00038 0.00606 0.05192 -0.03104 48 5 H 1S 0.17476 0.22126 -0.12089 0.14586 0.24669 49 2S 0.19422 0.26684 -0.17435 0.19926 0.36251 50 6 C 1S 0.01410 -0.11584 0.04152 0.00080 0.00021 51 2S 0.36803 -1.52187 0.41389 0.00795 0.00440 52 2PX 0.17619 -0.05573 -0.21181 -0.00602 -0.00190 53 2PY 0.06090 0.05548 0.03439 0.00299 0.00167 54 2PZ -0.00021 -0.00018 -0.00313 0.07330 0.08231 55 3S -0.46864 5.39223 -2.14894 -0.04102 -0.00480 56 3PX -0.70508 0.23895 0.87205 0.02221 0.01212 57 3PY -0.34105 -0.78947 0.44033 -0.00100 -0.01960 58 3PZ 0.00653 0.00691 0.01952 -0.58235 -1.08494 59 4XX -0.11005 0.06944 0.04655 -0.00139 -0.00383 60 4YY 0.18330 -0.10935 -0.13292 0.00133 0.00582 61 4ZZ -0.05672 -0.05667 0.08756 -0.00014 -0.00179 62 4XY -0.01620 -0.03228 -0.23221 -0.01004 -0.01055 63 4XZ -0.00074 -0.00049 0.01334 -0.21223 -0.31544 64 4YZ -0.00161 0.00051 0.00026 0.08800 0.03848 65 7 H 1S 0.07357 -0.42069 0.13387 0.04855 0.18558 66 2S 0.22497 -0.37050 0.10628 0.19542 0.33008 67 8 H 1S 0.07411 -0.42052 0.13881 -0.04421 -0.18392 68 2S 0.22922 -0.37376 0.12328 -0.18836 -0.32558 69 9 H 1S -0.00474 0.22061 -0.10326 -0.00310 -0.00305 70 2S 0.04101 0.29740 -0.30395 -0.00651 -0.00299 71 10 C 1S 0.00867 0.05739 -0.02682 -0.00063 -0.00051 72 2S 0.21234 0.45417 -0.00243 0.00378 0.00313 73 2PX 0.03616 -0.12271 0.23389 0.00650 0.00379 74 2PY 0.05765 0.01569 -0.06684 -0.00138 -0.00056 75 2PZ -0.00127 -0.00014 0.00223 -0.03324 -0.05487 76 3S -0.73898 -2.38326 1.23012 0.02036 0.00573 77 3PX -0.27129 -0.62182 0.10752 -0.00044 -0.00385 78 3PY -0.12109 -0.48821 0.64829 0.01779 0.01193 79 3PZ 0.00199 0.00533 -0.01354 0.17365 0.36420 80 4XX 0.06679 0.00108 -0.28039 -0.00819 -0.00809 81 4YY -0.13911 -0.04530 0.45880 0.01252 0.01121 82 4ZZ 0.08266 0.08905 -0.18227 -0.00436 -0.00333 83 4XY -0.08079 -0.01378 0.15281 0.00455 0.00450 84 4XZ 0.00116 0.00093 -0.01162 0.18558 0.38358 85 4YZ 0.00321 0.00169 -0.00844 0.00708 -0.00647 86 11 H 1S 0.06300 0.16974 -0.07959 0.01494 0.00291 87 2S -0.00097 0.03650 0.08829 -0.06262 -0.11148 88 12 H 1S 0.06201 0.16933 -0.07761 -0.01863 -0.00600 89 2S 0.00067 0.03640 0.08423 0.07015 0.11585 90 13 O 1S -0.07123 0.00790 0.00946 0.00019 -0.00079 91 2S -1.10531 -0.01263 0.34318 0.00857 -0.00676 92 2PX 0.12134 0.09735 -0.12185 -0.00329 -0.00149 93 2PY -0.22786 0.03093 0.10620 0.00262 0.00082 94 2PZ -0.00175 0.00108 0.00180 -0.02043 -0.01318 95 3S 3.37040 -0.13960 -1.05081 -0.02558 0.03050 96 3PX -0.41033 -0.16392 0.41470 0.01046 -0.00581 97 3PY 1.28311 -0.07866 -0.13631 -0.00426 0.00609 98 3PZ 0.00507 -0.00103 -0.00456 0.03970 0.10416 99 4XX -0.44154 0.14765 0.28992 0.00892 -0.00689 100 4YY -0.34272 -0.29665 -0.06410 -0.00399 0.00160 101 4ZZ -0.03641 0.17177 -0.01257 -0.00001 0.00011 102 4XY 0.02498 -0.05246 -0.05684 -0.00152 0.00114 103 4XZ 0.00042 0.00374 -0.00969 0.55243 -0.30714 104 4YZ 0.00086 -0.00336 -0.01208 0.61874 -0.36514 105 14 H 1S -0.22757 0.09168 -0.06771 -0.00197 -0.00100 106 2S 0.05175 0.03957 -0.04744 -0.00201 0.00049 76 77 78 79 80 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.77894 1.80198 1.83513 1.86420 1.92649 1 1 C 1S -0.01121 0.02761 -0.00038 0.04457 -0.00466 2 2S -0.29796 0.12339 -0.01212 0.78458 0.18427 3 2PX -0.04810 0.04452 0.00302 -0.15407 0.05092 4 2PY 0.06798 -0.05105 -0.00176 -0.12067 0.12846 5 2PZ 0.00013 0.00014 0.03466 0.00060 -0.00097 6 3S -0.27407 -0.75615 0.06581 -4.12956 -0.58171 7 3PX -0.40670 -1.69202 -0.03967 1.85719 0.35655 8 3PY -2.85009 1.17197 -0.00182 0.93857 2.23862 9 3PZ -0.01449 0.01097 0.36373 -0.00269 0.00331 10 4XX 0.22773 -0.04726 0.00552 -0.28219 -0.17663 11 4YY -0.22682 -0.15114 -0.00397 0.01678 0.33696 12 4ZZ 0.06603 0.24587 -0.00016 0.20841 -0.25697 13 4XY 0.05198 0.42082 0.00099 -0.14428 0.22238 14 4XZ 0.00387 -0.00081 -0.16711 0.00127 0.00279 15 4YZ 0.00078 -0.00290 -0.10211 -0.00131 0.00081 16 2 O 1S -0.05957 0.00604 0.00015 -0.00484 0.04136 17 2S -0.98225 0.21831 0.01020 -0.15837 0.27234 18 2PX -0.11799 -0.22653 -0.00253 0.14266 -0.02342 19 2PY 0.04048 -0.02250 -0.00503 -0.01720 0.28966 20 2PZ -0.00135 0.00120 0.06167 0.00077 0.00072 21 3S 3.69792 -0.61614 -0.02413 0.50983 -2.04676 22 3PX -0.11974 0.62204 0.01005 -0.47741 0.20829 23 3PY -0.99489 0.04020 0.00933 -0.20959 0.36823 24 3PZ 0.00123 -0.00280 -0.13627 -0.00091 0.00087 25 4XX -0.32937 -0.46135 0.00906 -0.40732 -0.01497 26 4YY -0.22974 0.13370 0.00214 -0.03655 0.26711 27 4ZZ -0.03963 0.44206 -0.00593 0.38394 -0.08027 28 4XY -0.38187 -0.10451 -0.00105 0.12026 -0.30589 29 4XZ 0.00889 -0.00430 0.69339 0.01498 -0.00076 30 4YZ -0.00386 0.00316 -0.06411 -0.00367 -0.00357 31 3 H 1S 0.01228 0.10559 0.23318 -0.51436 0.10751 32 2S 0.06733 -0.02842 0.22357 -0.04704 0.11482 33 4 C 1S 0.01211 0.04037 0.00204 -0.13776 -0.01051 34 2S 0.11608 0.04188 0.01388 -1.05780 -0.27515 35 2PX -0.17337 -0.18991 -0.00296 0.01164 0.04200 36 2PY -0.02409 -0.04312 0.00101 -0.01094 -0.11264 37 2PZ -0.00323 0.00158 0.03131 0.00039 0.00358 38 3S -1.08552 -1.41307 -0.08986 6.18488 1.52476 39 3PX -0.68801 0.71289 -0.00560 0.54980 0.62771 40 3PY 0.32460 -0.76817 -0.03982 1.49342 0.65998 41 3PZ 0.03269 -0.01032 -0.98482 -0.01912 -0.02495 42 4XX -0.20913 0.24969 0.00183 -0.24996 0.17386 43 4YY 0.32671 -0.31251 -0.00228 0.08007 0.14463 44 4ZZ -0.09910 0.10794 0.00108 0.16807 -0.32695 45 4XY 0.33005 0.07684 0.00523 -0.10874 -0.07954 46 4XZ 0.00120 -0.00289 0.34455 0.00627 0.01133 47 4YZ -0.00414 0.00289 0.01215 0.00233 -0.00866 48 5 H 1S 0.02256 0.10201 -0.22132 -0.51723 0.10666 49 2S 0.08906 -0.03856 -0.22696 -0.05212 0.10293 50 6 C 1S -0.02150 -0.02134 -0.00145 0.09481 0.03856 51 2S -0.13909 -0.35336 -0.01113 1.00227 0.12713 52 2PX 0.10113 0.05025 0.00280 -0.07853 -0.01711 53 2PY -0.04307 -0.03836 -0.00025 -0.03458 0.04772 54 2PZ 0.00211 -0.00044 -0.06367 0.00040 -0.00094 55 3S 0.23643 1.55897 0.06607 -4.49052 -0.89462 56 3PX -0.11416 0.26621 0.00145 -0.47390 -0.57332 57 3PY 0.22657 -0.45254 -0.00514 1.17741 -0.18342 58 3PZ -0.02346 0.01560 1.15057 -0.00666 0.03255 59 4XX 0.15074 0.03627 -0.00070 -0.01984 0.06636 60 4YY -0.28255 0.08906 -0.00226 0.00659 0.26494 61 4ZZ 0.10427 -0.08478 0.00246 0.03102 -0.30392 62 4XY 0.23528 0.05227 0.00013 0.17053 -0.05410 63 4XZ -0.00777 0.00283 0.24245 -0.00078 -0.00463 64 4YZ 0.00706 -0.00463 0.00734 0.00149 -0.00027 65 7 H 1S -0.08318 -0.06474 -0.28156 0.28127 0.23639 66 2S -0.01344 -0.11017 -0.27356 0.13404 0.01560 67 8 H 1S -0.08905 -0.06084 0.27075 0.28569 0.25602 68 2S -0.02509 -0.10718 0.27334 0.13747 0.03040 69 9 H 1S 0.12494 0.01212 0.00297 -0.13182 -0.08297 70 2S 0.02457 0.03411 0.00334 -0.13402 0.03335 71 10 C 1S 0.01962 0.00339 0.00061 -0.03746 -0.00709 72 2S -0.03093 -0.06316 0.00930 -0.49523 -0.14618 73 2PX -0.07791 -0.08764 -0.00001 0.02554 -0.06147 74 2PY -0.02946 -0.03314 0.00099 0.01456 0.01565 75 2PZ -0.00050 0.00118 0.06493 0.00007 0.00083 76 3S -0.21126 -0.23717 -0.03707 2.07344 0.13444 77 3PX 0.06000 -0.03308 -0.01141 0.71569 0.07296 78 3PY -0.09394 0.02316 -0.01083 0.11547 -0.05840 79 3PZ 0.00823 -0.00482 -0.48972 -0.00366 -0.01789 80 4XX 0.15394 -0.11949 -0.00356 0.26747 0.10426 81 4YY -0.13749 0.25096 0.00300 -0.33287 -0.05971 82 4ZZ -0.01132 -0.14262 0.00060 0.06886 -0.05329 83 4XY 0.11140 0.08325 -0.00436 -0.08168 -0.08394 84 4XZ 0.00462 -0.00426 -0.42541 -0.00173 -0.01438 85 4YZ 0.00125 -0.00527 0.02073 0.00523 0.00543 86 11 H 1S 0.06472 0.00427 0.01801 -0.09841 0.01816 87 2S -0.02726 0.03799 0.16532 -0.14570 -0.04488 88 12 H 1S 0.06507 0.00454 -0.01555 -0.09885 0.00973 89 2S -0.02216 0.03425 -0.16109 -0.14620 -0.05469 90 13 O 1S 0.02078 -0.05349 0.00016 -0.01434 -0.03216 91 2S 0.51562 -0.37302 0.00168 -0.34809 -0.35239 92 2PX -0.09220 -0.17175 -0.00067 0.04207 0.06522 93 2PY 0.09093 0.05341 -0.00192 -0.02735 0.14904 94 2PZ 0.00019 0.00093 0.06713 -0.00024 -0.00073 95 3S -1.65569 2.08621 -0.00372 1.08203 1.51423 96 3PX 0.55448 -0.25136 0.00431 -0.39680 -0.55852 97 3PY -0.11911 0.59903 0.00330 0.14853 -0.05706 98 3PZ 0.00007 0.00074 -0.14635 0.00171 0.00333 99 4XX 0.33372 -0.41343 -0.00620 -0.05114 0.36619 100 4YY -0.03779 -0.00265 0.01052 -0.20110 -0.68974 101 4ZZ 0.01286 0.14303 -0.00303 0.08616 0.08741 102 4XY 0.00777 0.10577 0.00088 -0.07007 0.02840 103 4XZ -0.00252 0.00518 0.15251 -0.00011 -0.00467 104 4YZ -0.00421 0.00363 -0.26355 -0.00297 -0.00357 105 14 H 1S -0.04279 -0.13224 0.00111 -0.04990 -0.11663 106 2S 0.10595 0.12679 0.00280 -0.12277 -0.05433 81 82 83 84 85 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.93990 1.95553 1.96738 2.02996 2.04733 1 1 C 1S 0.00059 0.01167 0.00205 -0.00165 0.00065 2 2S 0.00214 0.19165 0.09381 -0.16203 0.00699 3 2PX -0.00264 -0.01096 0.08435 0.14987 -0.00327 4 2PY -0.00264 -0.02294 0.04389 0.11648 -0.00395 5 2PZ -0.10487 0.00202 0.00073 -0.00225 -0.17275 6 3S 0.00202 -0.02560 -0.12504 0.02876 -0.00908 7 3PX -0.00471 -0.39043 0.30699 0.71923 -0.00405 8 3PY -0.03654 1.36116 1.68319 -0.19882 0.00814 9 3PZ -0.38799 0.01102 0.00123 -0.00409 -0.24606 10 4XX 0.00150 -0.11558 -0.11670 0.21207 -0.00316 11 4YY -0.00897 0.01613 0.14964 0.05779 -0.00678 12 4ZZ 0.01115 0.15087 -0.09196 -0.36909 0.01296 13 4XY -0.00246 0.18800 -0.03920 -0.23099 -0.00024 14 4XZ 0.21372 -0.00266 0.00004 -0.00195 0.04593 15 4YZ 0.09544 -0.00153 0.00168 0.00294 0.05351 16 2 O 1S -0.00060 0.02359 0.02845 -0.00026 -0.00002 17 2S -0.00395 0.29282 0.25281 0.05648 0.00243 18 2PX -0.00192 -0.10059 0.10168 0.03699 -0.00183 19 2PY -0.00503 0.07160 0.09281 0.00487 -0.00372 20 2PZ -0.09232 0.00160 0.00024 -0.00092 -0.08076 21 3S 0.03529 -1.32773 -1.56763 -0.10735 -0.00134 22 3PX -0.00056 0.32895 -0.06246 -0.15928 0.00268 23 3PY -0.00822 0.22324 0.33772 0.06165 -0.00031 24 3PZ 0.20493 -0.00326 0.00071 0.00236 0.20103 25 4XX 0.00259 0.19982 0.28532 -0.31833 0.00769 26 4YY -0.00248 0.16193 0.05689 -0.03776 0.00339 27 4ZZ -0.00141 -0.17683 -0.17299 0.36112 -0.00881 28 4XY 0.00166 -0.21672 0.09163 0.22251 -0.00687 29 4XZ -0.26462 0.00028 0.00214 0.00033 -0.16914 30 4YZ -0.25580 0.00768 0.00194 -0.00484 -0.34765 31 3 H 1S -0.19453 -0.14811 -0.17577 0.03433 0.18018 32 2S -0.03449 0.01685 -0.02047 0.03062 0.01026 33 4 C 1S 0.00008 -0.00409 -0.02875 -0.00801 0.00015 34 2S 0.00999 0.22426 0.32375 -0.02381 0.00483 35 2PX 0.00030 -0.10888 -0.06532 0.02157 0.00321 36 2PY 0.00308 0.04192 0.18408 0.01104 -0.00021 37 2PZ 0.04587 -0.00040 -0.00060 -0.00131 -0.01948 38 3S -0.03095 0.10379 0.48457 0.29842 -0.01470 39 3PX -0.00953 0.22325 0.84572 0.33950 0.00538 40 3PY -0.01761 -0.48279 -0.52324 0.23238 -0.01260 41 3PZ 0.25258 -0.00896 -0.00500 -0.00540 -0.18659 42 4XX -0.00646 -0.13382 0.00788 0.06145 -0.00488 43 4YY -0.01163 -0.23337 -0.45549 0.09347 0.00103 44 4ZZ 0.01795 0.36620 0.40228 -0.14567 0.00317 45 4XY 0.00594 0.09011 0.23582 0.45520 -0.00008 46 4XZ 0.37618 -0.00851 -0.00535 0.00556 0.59691 47 4YZ -0.21076 0.00955 0.01076 0.00551 0.18376 48 5 H 1S 0.18448 -0.15545 -0.17786 0.02233 -0.18385 49 2S 0.03264 0.00952 -0.02830 0.03211 -0.00932 50 6 C 1S -0.00128 -0.02161 0.00197 -0.03266 -0.00003 51 2S 0.00231 0.41114 0.04816 0.29173 -0.00812 52 2PX -0.00201 -0.02938 0.40038 -0.08120 0.00152 53 2PY -0.00379 -0.17215 -0.00110 -0.11637 0.00165 54 2PZ 0.01208 0.00135 -0.00027 0.00149 0.01767 55 3S 0.02133 0.05909 0.30647 -0.04828 0.01984 56 3PX 0.02125 0.00262 -0.40598 0.21378 0.00450 57 3PY 0.02056 0.54143 -0.29863 -0.02868 -0.00947 58 3PZ 0.75087 -0.01369 0.00941 0.00223 0.07041 59 4XX -0.00741 -0.29456 -0.00854 -0.39021 0.00293 60 4YY -0.00042 -0.28124 0.00081 0.21427 0.00467 61 4ZZ 0.00738 0.58052 0.00813 0.13911 -0.00697 62 4XY -0.00570 -0.09499 0.46186 0.05624 0.00575 63 4XZ -0.35997 0.00830 -0.00697 0.00624 0.56321 64 4YZ 0.32150 0.00490 0.00097 -0.00010 0.01928 65 7 H 1S -0.31911 -0.26396 0.01040 -0.16794 -0.07312 66 2S -0.18785 -0.04002 0.04456 0.10402 -0.01546 67 8 H 1S 0.30001 -0.27333 0.01246 -0.16431 0.07709 68 2S 0.18435 -0.04326 0.04886 0.10287 0.01312 69 9 H 1S 0.00035 0.04714 0.07257 -0.23062 -0.00118 70 2S -0.00050 0.07581 -0.02588 -0.02820 0.00001 71 10 C 1S -0.00024 -0.01568 0.01310 -0.01147 0.00020 72 2S 0.00488 0.15857 -0.16702 0.11435 -0.00228 73 2PX 0.00381 0.12519 -0.12526 0.05778 -0.00167 74 2PY 0.00096 0.04881 -0.03784 0.05704 0.00021 75 2PZ 0.02734 -0.00084 0.00026 -0.00022 0.03498 76 3S 0.00551 0.10020 -0.22164 0.07214 -0.00292 77 3PX -0.00200 -0.01013 0.10482 -0.20543 -0.00063 78 3PY -0.00807 -0.39154 0.11002 0.09671 0.00780 79 3PZ -0.61740 0.01296 -0.00459 0.00194 0.34794 80 4XX -0.00798 -0.24318 0.18665 -0.33811 0.00371 81 4YY 0.00615 -0.16876 0.20283 0.39427 -0.00467 82 4ZZ 0.00228 0.41879 -0.39386 -0.05959 0.00143 83 4XY -0.00887 -0.23508 0.32913 -0.25089 0.00531 84 4XZ -0.57224 0.01127 -0.00589 0.00656 0.29480 85 4YZ 0.22822 0.00369 -0.00574 -0.00915 -0.35424 86 11 H 1S 0.17157 -0.19834 0.14910 -0.04800 -0.24060 87 2S 0.14794 -0.03217 0.00618 0.04336 -0.05732 88 12 H 1S -0.17849 -0.19247 0.14633 -0.04322 0.24589 89 2S -0.14667 -0.02865 0.00461 0.04387 0.05682 90 13 O 1S 0.00051 -0.02071 -0.00847 0.02480 -0.00011 91 2S 0.00904 -0.13353 -0.23789 -0.05966 0.00357 92 2PX -0.00225 -0.03077 0.05792 0.15175 -0.00191 93 2PY 0.00027 0.12199 -0.01263 -0.12877 0.00296 94 2PZ -0.06608 0.00143 -0.00035 -0.00154 -0.05870 95 3S -0.02914 0.94379 0.85713 -0.46801 0.00004 96 3PX 0.00844 -0.30125 -0.28951 -0.02902 -0.00177 97 3PY -0.00279 0.00817 0.03700 -0.07988 -0.00365 98 3PZ 0.17926 -0.00210 0.00141 0.00210 0.17576 99 4XX -0.00541 0.06108 0.12553 0.25959 -0.00405 100 4YY 0.00775 -0.29336 -0.27904 -0.19992 -0.00130 101 4ZZ 0.00322 0.14513 0.04135 -0.01621 0.00658 102 4XY 0.00092 0.05722 -0.04214 -0.09938 0.00212 103 4XZ -0.26005 0.00369 -0.00070 -0.00544 -0.29313 104 4YZ 0.11998 -0.00226 0.00080 0.00198 0.18866 105 14 H 1S 0.00373 -0.00452 -0.03234 0.00042 0.00388 106 2S 0.00137 0.01987 -0.07331 -0.04192 0.00082 86 87 88 89 90 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.10253 2.20557 2.30422 2.31799 2.34865 1 1 C 1S -0.04564 0.00010 0.03526 0.00051 -0.00008 2 2S -0.33121 -0.00087 0.25338 0.00126 0.00059 3 2PX 0.04423 -0.00248 0.12843 0.00129 -0.00068 4 2PY 0.17801 -0.00214 -0.01193 -0.00055 0.00085 5 2PZ -0.00378 -0.09209 -0.00088 0.11425 0.03544 6 3S 0.82103 0.01667 -1.04206 -0.01040 -0.01121 7 3PX -0.54871 -0.01367 1.32729 0.01092 -0.00026 8 3PY 0.02342 0.00201 0.53505 0.00406 -0.00418 9 3PZ -0.00537 0.01224 -0.00333 0.23715 -0.04126 10 4XX 0.06050 0.00028 0.04192 -0.00141 0.00115 11 4YY 0.37733 -0.00490 -0.18602 -0.00170 0.00225 12 4ZZ -0.58282 0.00648 0.12943 0.00401 -0.00411 13 4XY 0.19073 -0.00061 -0.24365 -0.00075 -0.00055 14 4XZ -0.00212 -0.24178 -0.00123 0.25871 0.33468 15 4YZ 0.00349 0.06714 -0.00048 0.02730 -0.12452 16 2 O 1S 0.00330 -0.00010 0.00700 -0.00014 0.00003 17 2S -0.13260 0.00480 0.19386 0.00239 -0.00375 18 2PX 0.06380 -0.00206 0.01294 -0.00037 0.00095 19 2PY 0.25441 -0.00346 -0.12012 -0.00106 0.00119 20 2PZ -0.00130 -0.00983 -0.00032 0.04627 -0.01142 21 3S -0.14867 -0.00707 -0.49434 -0.00325 0.00950 22 3PX 0.04439 0.00558 -0.20075 -0.00135 -0.00215 23 3PY -0.00884 0.00255 0.16722 0.00130 -0.00297 24 3PZ 0.00492 0.03073 0.00130 -0.18461 0.04215 25 4XX -0.26553 0.00111 0.08561 0.00049 -0.00118 26 4YY -0.05053 0.00294 0.00560 -0.00118 -0.00090 27 4ZZ 0.18047 -0.00256 0.03182 0.00023 0.00165 28 4XY 0.23115 -0.00552 -0.02825 0.00184 0.00185 29 4XZ -0.00030 0.06862 0.00059 -0.03920 -0.15139 30 4YZ -0.00956 -0.10954 -0.00098 0.26761 -0.01523 31 3 H 1S 0.12723 0.48754 -0.02438 0.08465 -0.25686 32 2S -0.03055 0.00278 -0.10824 0.09029 0.07750 33 4 C 1S 0.01207 0.00069 -0.02223 -0.00030 -0.00021 34 2S 0.01605 0.00478 -0.46321 -0.00444 -0.00004 35 2PX -0.19450 0.00027 0.10928 0.00110 0.00052 36 2PY 0.01054 -0.00180 -0.02081 0.00096 0.00027 37 2PZ -0.00075 -0.07940 -0.00026 0.06550 0.01450 38 3S -0.16685 -0.03207 2.03397 0.01807 0.00638 39 3PX -0.39705 -0.00003 0.83186 0.00845 -0.00294 40 3PY 0.03023 -0.01758 0.52334 -0.00069 0.00582 41 3PZ -0.00293 -0.46997 -0.00207 -0.38321 0.20146 42 4XX 0.31709 -0.00384 0.17181 0.00161 -0.00110 43 4YY -0.25502 0.01464 0.02748 0.00286 -0.00881 44 4ZZ -0.06420 -0.01062 -0.08130 -0.00328 0.00953 45 4XY -0.09076 -0.00315 0.19598 0.00134 0.00278 46 4XZ 0.01004 -0.00837 -0.00160 -0.07417 0.30306 47 4YZ 0.00995 0.77018 -0.00205 0.12232 -0.43855 48 5 H 1S 0.11777 -0.48815 -0.02344 -0.08573 0.25587 49 2S -0.02815 -0.00208 -0.10790 -0.09351 -0.07635 50 6 C 1S 0.02293 -0.00037 0.00307 -0.00006 0.00013 51 2S 0.07847 -0.00573 0.10044 0.00083 0.00255 52 2PX 0.07800 0.00003 0.03966 -0.00020 0.00047 53 2PY 0.01222 -0.00129 -0.03684 0.00023 -0.00043 54 2PZ 0.00034 -0.10065 -0.00026 0.05324 -0.04372 55 3S -0.47596 0.02383 -0.50056 -0.00292 -0.00943 56 3PX -0.29082 0.00535 -0.16667 0.00008 -0.00207 57 3PY 0.52713 -0.00501 0.01610 0.00562 0.00049 58 3PZ -0.00257 0.25727 -0.00473 0.54153 -0.15476 59 4XX 0.17980 0.00130 -0.02934 -0.00042 -0.00159 60 4YY -0.42677 0.00002 0.25515 0.02085 -0.00800 61 4ZZ 0.25327 -0.00059 -0.25873 -0.02077 0.00893 62 4XY -0.00239 -0.00283 -0.00771 0.00403 0.00498 63 4XZ 0.00351 -0.08791 -0.00268 0.30076 0.37132 64 4YZ 0.01282 -0.10279 -0.01554 0.93511 -0.45372 65 7 H 1S -0.00852 0.06223 0.09486 -0.57758 0.23521 66 2S -0.08968 -0.07769 0.04981 0.04723 -0.04592 67 8 H 1S -0.00173 -0.06264 0.08364 0.57823 -0.23477 68 2S -0.09072 0.07560 0.05155 -0.04554 0.04739 69 9 H 1S 0.39503 -0.00136 0.62883 0.00564 0.00166 70 2S 0.03042 0.00058 -0.01555 -0.00030 -0.00086 71 10 C 1S -0.00253 0.00016 -0.00656 -0.00004 -0.00005 72 2S -0.01057 0.00028 -0.08999 -0.00081 -0.00019 73 2PX 0.03526 -0.00083 0.00905 -0.00004 0.00050 74 2PY -0.05810 -0.00086 -0.07451 -0.00061 -0.00115 75 2PZ 0.00086 -0.08188 0.00061 0.01195 -0.09602 76 3S 0.10656 -0.00590 0.17658 0.00176 0.00230 77 3PX 0.30137 -0.00319 0.32971 0.00256 0.00082 78 3PY -0.35357 -0.00320 -0.39805 -0.00596 -0.00114 79 3PZ 0.00414 -0.39423 0.00622 -0.23226 -0.08569 80 4XX 0.04419 0.00031 -0.49870 -0.00542 -0.00107 81 4YY -0.43750 0.01435 -0.11626 0.00465 0.01346 82 4ZZ 0.36749 -0.01429 0.61750 0.00082 -0.01238 83 4XY 0.28549 -0.00026 0.65267 0.00920 0.00503 84 4XZ -0.00052 0.07077 -0.00976 0.31085 0.21267 85 4YZ 0.00910 0.67650 0.00723 0.26609 0.70431 86 11 H 1S -0.14754 0.41732 -0.35258 0.17036 0.40717 87 2S -0.01954 0.02171 0.04182 0.00434 -0.15050 88 12 H 1S -0.14603 -0.41517 -0.35014 -0.17725 -0.40864 89 2S -0.02009 -0.02160 0.04224 -0.00331 0.15031 90 13 O 1S -0.01356 -0.00011 0.02527 -0.00007 -0.00006 91 2S -0.28230 0.00263 0.24982 0.00335 -0.00545 92 2PX 0.02629 -0.00141 0.04269 -0.00134 0.00125 93 2PY -0.09072 0.00030 0.03577 0.00078 -0.00069 94 2PZ -0.00216 -0.04071 -0.00003 0.02317 0.02622 95 3S 0.65617 -0.00137 -0.80152 -0.00502 0.01062 96 3PX 0.12181 0.00208 -0.28660 0.00035 -0.00044 97 3PY 0.35001 -0.00024 -0.50780 -0.00238 0.00518 98 3PZ 0.00622 0.13582 -0.00038 -0.13299 -0.11830 99 4XX 0.08825 -0.00399 -0.07964 -0.00103 0.00541 100 4YY 0.09906 0.00005 -0.20670 0.00112 0.00115 101 4ZZ -0.31653 0.00360 0.40852 -0.00005 -0.00684 102 4XY 0.05617 0.00053 -0.24182 -0.00270 0.00228 103 4XZ -0.00866 -0.25982 0.00019 0.14922 0.22036 104 4YZ 0.00697 0.21569 -0.00041 -0.23619 -0.21864 105 14 H 1S -0.34489 0.00237 0.52044 0.00279 -0.00718 106 2S -0.01038 0.00034 -0.07819 -0.00145 0.00097 91 92 93 94 95 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.39787 2.45744 2.46860 2.58618 2.63379 1 1 C 1S 0.01583 -0.00439 0.07018 0.03973 0.06508 2 2S 0.31275 -0.01558 0.28861 0.19565 0.19697 3 2PX 0.28960 -0.01725 0.31906 0.19116 0.11390 4 2PY 0.03849 0.00509 -0.08726 0.06137 0.02145 5 2PZ -0.00327 0.08328 0.00314 0.00241 0.00595 6 3S -0.59923 0.16907 -2.60656 -0.92648 -1.17992 7 3PX 1.87388 -0.07083 1.39744 0.98878 0.85520 8 3PY -0.04994 -0.00484 0.04805 0.51727 0.47913 9 3PZ -0.01097 0.31400 0.01504 -0.00140 0.00294 10 4XX -0.07540 0.03606 -0.51886 -0.01445 0.16648 11 4YY 0.05970 -0.00983 0.16752 -0.15462 -0.33560 12 4ZZ -0.07529 -0.03954 0.55368 0.18920 0.34608 13 4XY -0.00108 -0.01161 0.14813 0.06477 -0.09798 14 4XZ -0.00744 0.69648 0.04702 0.00578 -0.00194 15 4YZ -0.00335 0.00927 -0.00387 0.01388 0.03739 16 2 O 1S 0.00665 0.00069 -0.01023 0.00424 -0.01237 17 2S -0.05286 0.01521 -0.22971 0.11910 0.41013 18 2PX 0.04520 -0.00688 0.10897 0.05279 -0.05601 19 2PY 0.09018 -0.00266 0.05303 -0.05819 -0.19327 20 2PZ -0.00054 0.02595 0.00183 -0.00085 -0.00207 21 3S -0.11477 -0.05198 0.75242 -0.37646 -0.51622 22 3PX -0.38688 0.02966 -0.51275 -0.34552 -0.06865 23 3PY 0.06293 0.01333 -0.17650 0.18218 0.22795 24 3PZ 0.00606 -0.19103 -0.01036 -0.00403 -0.01219 25 4XX 0.14436 -0.01255 0.19495 0.19722 -0.00809 26 4YY -0.15374 0.00835 -0.16910 -0.16091 -0.07518 27 4ZZ -0.00167 0.01172 -0.14870 0.00814 0.07626 28 4XY 0.18646 -0.01995 0.34167 0.28632 0.13699 29 4XZ 0.00117 -0.20996 -0.01304 0.00266 0.00913 30 4YZ -0.00969 0.31943 0.01571 0.01286 0.03175 31 3 H 1S 0.06896 0.33960 0.05287 -0.08473 -0.00059 32 2S -0.12302 -0.08838 0.02074 -0.04958 -0.00109 33 4 C 1S -0.05994 0.00548 -0.09913 0.01353 -0.00345 34 2S -0.49542 0.01856 -0.37265 -0.25573 -0.22798 35 2PX -0.07396 -0.00251 0.01506 0.18103 0.12707 36 2PY 0.10034 -0.01015 0.18495 -0.12920 -0.12230 37 2PZ -0.00091 -0.01467 -0.00291 0.00216 0.00226 38 3S 2.89350 -0.17841 3.31923 0.62685 1.10095 39 3PX 0.31503 -0.04594 0.68284 1.14245 0.68592 40 3PY 0.90899 -0.07972 1.31163 -0.15430 0.26703 41 3PZ 0.00091 -0.24448 -0.02563 0.00287 0.00073 42 4XX 0.54666 -0.01217 0.31431 0.14793 0.15017 43 4YY -0.06822 -0.00828 0.24265 -0.30672 -0.08895 44 4ZZ -0.47857 0.02662 -0.65949 0.23520 -0.03857 45 4XY 0.04950 -0.01404 0.17670 0.65558 0.26037 46 4XZ -0.00093 0.28786 0.01965 -0.00176 0.00253 47 4YZ -0.01315 0.60736 0.03438 0.00850 -0.00630 48 5 H 1S 0.08014 -0.34183 0.00450 -0.08557 0.00723 49 2S -0.12304 0.07798 0.03379 -0.04954 -0.00196 50 6 C 1S 0.04099 -0.00070 0.02896 -0.07527 0.05471 51 2S 0.13594 -0.01303 0.22363 0.07378 0.03708 52 2PX -0.09302 0.00844 -0.13434 0.05445 0.25382 53 2PY 0.09853 -0.00054 0.05058 -0.21632 0.07068 54 2PZ -0.00046 -0.05302 -0.00436 0.00211 -0.00032 55 3S -1.57557 0.06163 -1.45161 1.39717 -1.46587 56 3PX 0.00998 0.04697 -0.63723 -0.04048 1.06179 57 3PY 0.75511 -0.01037 0.40990 -0.52214 0.48452 58 3PZ -0.01223 0.10944 0.00034 0.00544 -0.00774 59 4XX -0.02376 0.00886 -0.20501 0.75526 -0.41087 60 4YY -0.32326 -0.01319 0.06048 -0.28563 0.15813 61 4ZZ 0.37399 0.00520 0.15201 -0.67823 0.36805 62 4XY 0.07145 -0.02803 0.39571 -0.32341 -0.74851 63 4XZ 0.00450 -0.23869 -0.02216 0.00336 0.01137 64 4YZ 0.01172 -0.24639 -0.01675 -0.00890 -0.00030 65 7 H 1S -0.04062 0.13959 0.01127 0.21125 -0.05856 66 2S -0.03590 -0.12387 0.05690 -0.08392 -0.00936 67 8 H 1S -0.03839 -0.14308 -0.01173 0.20654 -0.06050 68 2S -0.03948 0.11502 0.07526 -0.08051 -0.01105 69 9 H 1S -0.20630 -0.00767 0.08354 -0.10472 0.03063 70 2S 0.02685 -0.00043 -0.00171 0.17115 0.03585 71 10 C 1S -0.02281 -0.00035 -0.00480 0.02528 -0.07566 72 2S -0.06953 0.00412 -0.08078 -0.05557 -0.09697 73 2PX 0.05582 0.00411 -0.02339 -0.16642 0.27552 74 2PY 0.04313 0.00139 -0.00065 -0.06454 0.14244 75 2PZ -0.00123 0.01102 0.00039 0.00044 -0.00183 76 3S 0.80080 0.00562 0.22853 -0.61020 1.79458 77 3PX 0.37799 0.00101 0.13970 -0.21277 0.98560 78 3PY 0.12199 0.01875 -0.20828 -0.26210 0.33940 79 3PZ -0.00150 0.00340 0.00417 0.00388 -0.00328 80 4XX 0.35715 0.02080 -0.18826 -0.05940 0.60976 81 4YY -0.14421 -0.01069 0.04531 -0.07524 -0.30373 82 4ZZ -0.26764 -0.01151 0.14176 0.20400 -0.45744 83 4XY -0.18840 -0.00352 0.04568 -0.44967 0.47697 84 4XZ 0.00630 -0.18634 -0.01333 0.00435 -0.00482 85 4YZ 0.00631 -0.24280 -0.01528 0.00352 -0.00037 86 11 H 1S 0.08109 -0.13889 -0.11712 -0.02848 0.04005 87 2S -0.02463 0.08966 -0.01021 0.00281 -0.04653 88 12 H 1S 0.07176 0.15641 -0.09701 -0.02807 0.03825 89 2S -0.01954 -0.08823 -0.02065 0.00343 -0.04484 90 13 O 1S 0.03594 0.00194 -0.02469 -0.00479 -0.00312 91 2S 0.69135 0.00819 0.02162 0.08389 -0.09283 92 2PX -0.04012 0.00893 -0.15193 -0.05265 -0.00034 93 2PY 0.12069 -0.00341 0.07139 0.01329 -0.00892 94 2PZ -0.00026 0.03612 0.00230 0.00037 0.00030 95 3S -2.02173 -0.04360 0.27607 -0.10470 0.25331 96 3PX -0.12532 -0.02930 0.44880 0.07832 -0.01765 97 3PY -0.94167 -0.01741 0.10073 -0.08283 -0.01308 98 3PZ 0.00095 -0.24351 -0.01494 0.00028 0.00446 99 4XX -0.36882 -0.01321 0.12590 0.18319 0.36520 100 4YY -0.11209 -0.00283 0.05785 -0.15109 -0.23829 101 4ZZ 0.69128 0.02161 -0.24591 -0.03785 -0.13112 102 4XY -0.37738 -0.03719 0.47829 0.07000 0.19772 103 4XZ -0.00094 0.27547 0.01773 -0.00383 -0.01464 104 4YZ 0.00333 -0.43995 -0.02762 0.00044 0.00725 105 14 H 1S 0.91454 0.04974 -0.58844 -0.12576 -0.28613 106 2S -0.15565 0.00443 -0.10345 -0.06802 -0.01653 96 97 98 99 100 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.64823 2.73124 2.87507 2.97786 3.10427 1 1 C 1S -0.00364 0.10440 -0.02859 -0.02418 0.00257 2 2S -0.00616 -0.53653 -0.91373 -1.11952 -0.36051 3 2PX -0.00218 -0.44315 -0.28617 -0.13032 -0.34847 4 2PY -0.00566 0.65235 -0.30227 -1.21930 0.01387 5 2PZ 0.17204 0.00405 -0.00058 -0.00263 0.00141 6 3S 0.06192 -2.16339 -1.30270 -1.24755 -0.89979 7 3PX -0.03118 -0.86207 -0.66596 0.04205 0.31518 8 3PY -0.04326 1.58109 -0.86109 -0.88146 0.56911 9 3PZ 0.10569 0.00787 -0.00155 -0.00199 0.00139 10 4XX -0.00819 -0.31253 -0.56775 0.48937 0.50345 11 4YY 0.01476 -0.07446 0.26075 -0.81244 -0.68031 12 4ZZ -0.01614 0.73652 0.21253 0.38345 0.15758 13 4XY 0.00761 0.01608 0.28989 -0.58213 1.10284 14 4XZ 0.01355 0.00370 0.00232 -0.00105 0.00111 15 4YZ 1.03163 0.00513 -0.00439 -0.00013 -0.00544 16 2 O 1S 0.00060 -0.02274 -0.00969 -0.02053 -0.01176 17 2S -0.02429 0.35170 -0.87824 -0.50231 0.06379 18 2PX 0.00233 -0.03194 0.01799 -0.06675 -0.05807 19 2PY 0.01126 -0.10684 0.18218 -0.39990 -0.09690 20 2PZ -0.03675 -0.00026 0.00050 -0.00092 0.00027 21 3S 0.03895 -0.62343 2.29939 2.40519 0.00898 22 3PX 0.00039 0.40227 -0.09857 -0.28481 -0.44624 23 3PY -0.01468 0.19893 -1.18366 -1.47460 -0.07140 24 3PZ -0.36855 -0.00387 -0.00105 -0.00375 0.00008 25 4XX 0.00011 -0.08819 -0.22970 -0.49131 0.14615 26 4YY 0.00042 -0.06255 0.61780 1.36514 -0.04129 27 4ZZ -0.00044 -0.02787 -0.35082 -0.47403 -0.11384 28 4XY -0.00321 -0.35242 0.16503 0.32473 0.75923 29 4XZ 0.22983 0.00102 -0.00070 0.00115 0.00169 30 4YZ 0.86887 0.00709 -0.00062 0.00597 -0.00159 31 3 H 1S -0.07708 0.10854 -0.01611 0.03350 -0.07355 32 2S 0.00307 0.07229 0.08191 -0.04756 0.06955 33 4 C 1S -0.00011 -0.04697 0.02140 -0.03805 0.01940 34 2S 0.00839 0.19703 0.10108 0.06318 -0.34721 35 2PX -0.00703 0.08801 0.11597 0.04223 -0.20488 36 2PY 0.00666 0.04736 -0.01755 0.03827 -0.07964 37 2PZ 0.03418 0.00037 0.00061 -0.00038 0.00092 38 3S -0.04223 0.87453 -0.93748 0.59890 1.05427 39 3PX -0.04387 0.33892 0.13005 -0.25597 -0.20425 40 3PY -0.00050 0.28945 -0.04577 0.23990 0.46939 41 3PZ 0.05124 -0.01198 0.00430 -0.00037 -0.00801 42 4XX -0.00806 0.44015 -0.26777 0.25381 -0.28051 43 4YY 0.00901 -0.29668 0.18975 -0.25046 0.29032 44 4ZZ -0.00183 -0.35813 0.10956 -0.18580 0.17199 45 4XY -0.01615 -0.02488 0.55489 -0.17212 -0.37097 46 4XZ 0.20826 0.00123 -0.00293 0.00047 0.00368 47 4YZ -0.14450 -0.00317 0.00111 -0.00133 -0.00089 48 5 H 1S 0.08028 0.10939 -0.01649 0.03622 -0.07408 49 2S -0.00246 0.06387 0.08347 -0.04987 0.06467 50 6 C 1S -0.00073 0.01665 -0.01558 0.00107 0.02107 51 2S -0.00381 0.09375 0.11085 0.13325 0.11343 52 2PX -0.01082 -0.03935 0.18403 -0.07620 -0.05213 53 2PY 0.00144 0.01830 -0.07877 0.04358 0.05690 54 2PZ 0.00784 -0.00010 0.00106 0.00003 -0.00050 55 3S 0.02691 -0.33172 0.02848 -0.46104 -0.71586 56 3PX -0.03552 -0.53838 0.38565 -0.14522 -0.54435 57 3PY -0.00968 0.11513 -0.19146 0.19353 0.10137 58 3PZ -0.03488 0.00034 -0.00081 -0.00498 -0.00165 59 4XX 0.00391 0.08166 -0.15655 0.09429 -0.09563 60 4YY -0.00291 -0.13925 0.17744 -0.19933 0.07495 61 4ZZ -0.00115 0.08436 -0.09422 0.00623 0.01478 62 4XY 0.03160 0.18297 -0.42490 0.16600 0.19260 63 4XZ 0.06769 -0.00122 0.00408 -0.00169 -0.00259 64 4YZ -0.11638 0.00106 -0.00472 0.00261 -0.00159 65 7 H 1S 0.04102 0.02175 0.01374 0.00731 0.05948 66 2S 0.00367 -0.01926 0.05191 0.04592 0.03017 67 8 H 1S -0.04233 0.02054 0.01143 0.00704 0.05730 68 2S 0.00070 -0.01704 0.05127 0.04300 0.03308 69 9 H 1S 0.00024 -0.01872 0.03451 -0.02576 0.02074 70 2S -0.00399 0.03721 0.02757 -0.03469 -0.03789 71 10 C 1S 0.00229 0.00459 -0.02326 0.00573 0.00957 72 2S 0.00441 -0.01815 0.02589 0.00828 -0.02216 73 2PX -0.00716 -0.04559 0.08432 -0.01440 -0.01164 74 2PY -0.00410 -0.01707 0.05621 -0.02505 -0.00430 75 2PZ -0.00650 0.00004 -0.00084 0.00022 -0.00027 76 3S -0.05327 -0.17796 0.33352 0.00028 -0.16065 77 3PX -0.03156 -0.04565 0.19981 -0.05225 -0.10259 78 3PY -0.00702 -0.17661 0.07708 -0.00207 -0.06572 79 3PZ 0.01655 0.00231 0.00053 0.00100 0.00233 80 4XX -0.02069 -0.01851 0.11555 -0.03258 -0.05210 81 4YY 0.01247 -0.02752 -0.06667 -0.00411 0.04860 82 4ZZ 0.01245 0.04411 -0.11542 0.03496 0.05947 83 4XY -0.01014 -0.13281 0.17495 -0.09446 0.01355 84 4XZ 0.00476 0.00141 -0.00207 0.00137 -0.00018 85 4YZ 0.03034 0.00091 -0.00084 0.00077 -0.00014 86 11 H 1S 0.01257 -0.00935 0.00384 0.00004 -0.00528 87 2S -0.01195 -0.02328 -0.01438 0.00169 -0.01851 88 12 H 1S -0.01443 -0.00936 0.00422 -0.00034 -0.00489 89 2S 0.01542 -0.02267 -0.01334 0.00307 -0.01693 90 13 O 1S 0.00049 -0.03339 -0.03266 -0.01725 -0.04431 91 2S 0.01137 -1.00965 -0.10475 0.07913 -0.12151 92 2PX -0.00049 0.10632 -0.04932 0.04312 -0.07156 93 2PY 0.00119 -0.03076 0.04676 -0.04339 0.14833 94 2PZ 0.00592 -0.00032 0.00017 -0.00017 0.00042 95 3S -0.03610 3.09109 0.66133 -0.12837 0.88285 96 3PX 0.00964 -1.32784 -0.23615 0.12424 -0.93951 97 3PY -0.00741 1.04273 0.50354 -0.11814 0.15147 98 3PZ 0.11087 0.00663 0.00159 -0.00053 0.00294 99 4XX -0.02172 0.29360 -0.34686 0.08315 0.39443 100 4YY 0.01094 0.19999 0.37424 -0.31023 -0.24688 101 4ZZ 0.01236 -0.52105 -0.15764 -0.03146 -0.24240 102 4XY -0.00305 -0.78292 -0.54091 0.20355 -0.63570 103 4XZ -0.35126 -0.00684 0.00016 -0.00022 -0.00387 104 4YZ 0.17672 0.00492 0.00250 -0.00121 0.00150 105 14 H 1S 0.01466 -0.03254 0.22075 -0.06711 0.21846 106 2S -0.00017 0.14990 -0.00786 0.01495 0.13718 101 102 103 104 105 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 3.82528 4.07318 4.13074 4.26385 4.38999 1 1 C 1S 0.02702 0.21832 -0.13831 -0.23435 -0.27269 2 2S -0.36746 -1.75090 0.59885 0.96183 1.29650 3 2PX 0.02230 0.14164 -0.05997 -0.07812 -0.06189 4 2PY 0.08123 -0.04966 -0.10207 -0.14649 -0.12244 5 2PZ 0.00049 -0.00069 -0.00024 -0.00026 -0.00020 6 3S -2.05394 -0.68616 -0.26159 -0.51902 -0.31946 7 3PX -1.50209 0.40858 0.15745 -0.42362 -0.96339 8 3PY 0.21761 -2.77677 -1.93551 -2.15120 -1.11498 9 3PZ 0.00528 -0.00988 -0.00601 -0.00444 -0.00021 10 4XX 0.12045 0.99135 -0.39688 -0.76657 -1.15145 11 4YY 0.40960 1.23752 -0.55035 -0.94405 -1.22202 12 4ZZ 0.22150 0.86663 -0.43981 -0.72841 -0.84704 13 4XY -0.10078 -0.08400 0.10094 0.07278 -0.05506 14 4XZ -0.00035 -0.00011 0.00007 0.00059 0.00132 15 4YZ 0.00075 0.00144 -0.00026 -0.00096 -0.00122 16 2 O 1S -0.23217 -0.38440 -0.23516 -0.28211 -0.16876 17 2S -0.05511 -0.58256 -0.32469 -0.44205 -0.30077 18 2PX 0.00252 0.09801 0.00288 -0.00014 -0.01409 19 2PY 0.13763 0.34565 0.04743 0.01973 -0.07103 20 2PZ 0.00054 0.00028 -0.00007 0.00026 0.00009 21 3S 2.42568 5.38979 3.56793 4.46723 2.86996 22 3PX 0.29567 -0.44170 -0.29507 -0.26395 -0.04439 23 3PY -0.47802 -1.08365 -0.87878 -1.21913 -0.97696 24 3PZ -0.00255 -0.00053 -0.00104 -0.00287 -0.00283 25 4XX -0.85012 -1.28849 -0.79126 -0.96380 -0.59513 26 4YY -0.76550 -1.19622 -0.56533 -0.58399 -0.16907 27 4ZZ -0.72565 -1.33567 -0.81625 -1.00454 -0.65364 28 4XY -0.11680 0.05364 0.10636 0.11242 0.05149 29 4XZ 0.00028 -0.00028 0.00005 0.00040 0.00016 30 4YZ 0.00027 0.00007 0.00055 0.00100 0.00123 31 3 H 1S 0.02994 -0.07565 0.06756 0.03527 -0.01864 32 2S 0.07341 0.26219 -0.17808 -0.26195 0.20716 33 4 C 1S -0.00357 0.20118 -0.18448 -0.19939 0.15374 34 2S 0.20003 -1.13544 1.04882 0.99611 -0.79373 35 2PX 0.03484 -0.05260 -0.02809 0.09526 0.12401 36 2PY -0.00365 0.00834 0.04797 0.01864 0.01832 37 2PZ 0.00101 -0.00068 -0.00110 -0.00052 -0.00002 38 3S -0.33393 -1.32618 0.23965 0.73289 -1.06056 39 3PX -0.26061 -0.52190 -0.31367 -0.81748 -0.60003 40 3PY 0.07432 0.32975 0.15147 0.20085 0.23054 41 3PZ -0.00730 0.01141 0.00946 0.00781 0.00022 42 4XX -0.05119 0.55510 -0.69501 -0.73556 0.64576 43 4YY -0.05323 0.83965 -0.57447 -0.66879 0.54940 44 4ZZ -0.01420 0.78061 -0.73639 -0.75878 0.57442 45 4XY -0.02995 0.00046 -0.02577 0.12542 0.18439 46 4XZ 0.00089 0.00139 0.00129 -0.00021 -0.00115 47 4YZ -0.00154 -0.00073 -0.00168 -0.00108 0.00029 48 5 H 1S 0.03194 -0.07229 0.06952 0.03777 -0.01754 49 2S 0.06347 0.27034 -0.17088 -0.25656 0.20771 50 6 C 1S -0.03923 0.01838 -0.27370 0.06826 0.32959 51 2S 0.39860 -0.17672 1.49141 -0.30357 -1.70487 52 2PX 0.05389 -0.06441 -0.04103 0.08832 -0.03657 53 2PY 0.00645 0.03772 -0.01812 0.00790 -0.03304 54 2PZ 0.00032 -0.00014 0.00041 0.00024 0.00069 55 3S -0.01143 -0.09587 0.90147 -0.57367 -2.25710 56 3PX -0.47236 0.35403 0.14970 -0.27550 -0.05803 57 3PY -0.07657 0.07067 0.12803 0.12218 0.06343 58 3PZ 0.00076 -0.00601 -0.00551 -0.00573 -0.00316 59 4XX -0.18127 0.08939 -0.88610 0.18143 1.34123 60 4YY -0.16786 0.03775 -0.98368 0.25457 1.19951 61 4ZZ -0.19288 0.08550 -1.06791 0.25649 1.21385 62 4XY 0.03874 0.05731 0.01519 -0.14971 0.12192 63 4XZ -0.00013 -0.00108 -0.00068 0.00121 -0.00164 64 4YZ -0.00146 0.00060 -0.00103 -0.00010 -0.00014 65 7 H 1S 0.06154 -0.02793 0.09240 -0.00111 -0.01898 66 2S -0.00889 0.04803 -0.28771 0.09062 0.38680 67 8 H 1S 0.05961 -0.03061 0.09079 -0.00313 -0.02023 68 2S -0.00617 0.04766 -0.28891 0.08978 0.38633 69 9 H 1S 0.02654 -0.03907 0.08143 -0.07980 0.01679 70 2S -0.02877 -0.01531 -0.31232 0.26083 -0.24830 71 10 C 1S -0.01234 0.02516 -0.26778 0.34695 -0.20873 72 2S 0.16133 -0.18626 1.62834 -1.88784 1.21728 73 2PX 0.00348 0.00943 0.04071 0.05957 -0.07694 74 2PY 0.00056 -0.00529 0.01029 -0.00779 -0.04189 75 2PZ -0.00033 -0.00018 -0.00024 -0.00013 0.00029 76 3S -0.28986 0.15497 1.08283 -1.85889 1.51388 77 3PX -0.16715 0.02038 -0.13474 -0.10630 0.10365 78 3PY -0.09372 0.10743 0.03051 0.13276 0.04792 79 3PZ 0.00267 0.00116 0.00119 0.00054 0.00094 80 4XX -0.07176 0.08512 -0.96858 1.29736 -0.96199 81 4YY -0.06874 0.12343 -1.02039 1.30270 -0.81731 82 4ZZ -0.05686 0.09485 -1.04866 1.30979 -0.76392 83 4XY 0.00098 -0.01612 0.06948 0.01204 -0.12003 84 4XZ 0.00005 0.00039 -0.00062 0.00006 0.00149 85 4YZ 0.00005 -0.00016 -0.00028 0.00015 0.00066 86 11 H 1S 0.02221 -0.00365 0.09059 -0.06156 0.01734 87 2S -0.03019 0.00455 -0.25329 0.41375 -0.24240 88 12 H 1S 0.02230 -0.00371 0.09068 -0.06139 0.01752 89 2S -0.02816 0.00717 -0.25200 0.41549 -0.24100 90 13 O 1S -0.48156 0.23742 0.16119 0.08124 -0.02413 91 2S -0.26710 0.41948 0.24528 0.13361 -0.13359 92 2PX 0.09132 -0.02774 -0.10491 -0.09847 -0.04739 93 2PY -0.18584 0.03026 0.08158 0.06299 0.02531 94 2PZ -0.00075 -0.00003 0.00048 0.00032 -0.00006 95 3S 5.41288 -3.53114 -2.29809 -1.25803 0.50346 96 3PX -0.41970 0.83812 0.46108 0.31558 -0.09750 97 3PY 0.94310 -0.58153 -0.19478 0.09062 0.41305 98 3PZ 0.00355 -0.00286 -0.00156 -0.00046 0.00180 99 4XX -1.58249 0.49488 0.47839 0.25962 0.03448 100 4YY -1.52084 0.68284 0.57846 0.38077 0.07646 101 4ZZ -1.65738 0.91327 0.57420 0.27131 -0.15014 102 4XY -0.06713 0.24320 -0.02510 -0.10010 -0.15836 103 4XZ -0.00048 0.00155 0.00019 -0.00014 -0.00109 104 4YZ 0.00057 -0.00126 0.00022 0.00053 0.00083 105 14 H 1S 0.00945 0.04592 0.00136 -0.01637 -0.06253 106 2S -0.43274 0.14412 0.10176 0.07153 0.04591 106 (A)--V EIGENVALUES -- 4.54916 1 1 C 1S 0.21748 2 2S -1.17221 3 2PX 0.03446 4 2PY 0.02245 5 2PZ -0.00001 6 3S -0.99102 7 3PX 1.15942 8 3PY 0.07083 9 3PZ -0.00281 10 4XX 1.06315 11 4YY 1.04463 12 4ZZ 0.69846 13 4XY 0.11066 14 4XZ -0.00072 15 4YZ 0.00002 16 2 O 1S -0.00042 17 2S -0.00606 18 2PX 0.04640 19 2PY 0.13350 20 2PZ 0.00056 21 3S -0.16140 22 3PX -0.22178 23 3PY 0.25645 24 3PZ 0.00063 25 4XX 0.02442 26 4YY -0.23843 27 4ZZ 0.05541 28 4XY 0.04489 29 4XZ 0.00058 30 4YZ -0.00112 31 3 H 1S -0.02280 32 2S -0.37867 33 4 C 1S -0.36162 34 2S 1.80387 35 2PX -0.04809 36 2PY -0.11036 37 2PZ 0.00090 38 3S 3.46172 39 3PX 0.18590 40 3PY 0.41850 41 3PZ -0.00106 42 4XX -1.58739 43 4YY -1.38255 44 4ZZ -1.27011 45 4XY 0.05132 46 4XZ -0.00067 47 4YZ 0.00140 48 5 H 1S -0.02203 49 2S -0.37737 50 6 C 1S 0.27129 51 2S -1.46379 52 2PX -0.01010 53 2PY -0.09325 54 2PZ 0.00102 55 3S -2.52044 56 3PX 0.00010 57 3PY 0.29473 58 3PZ -0.00393 59 4XX 1.19843 60 4YY 1.11987 61 4ZZ 0.95060 62 4XY -0.09113 63 4XZ 0.00098 64 4YZ -0.00204 65 7 H 1S 0.00610 66 2S 0.29732 67 8 H 1S 0.00570 68 2S 0.29757 69 9 H 1S 0.00435 70 2S -0.15878 71 10 C 1S -0.11282 72 2S 0.63193 73 2PX -0.03444 74 2PY -0.02957 75 2PZ 0.00031 76 3S 1.17854 77 3PX 0.22865 78 3PY 0.12465 79 3PZ -0.00111 80 4XX -0.54191 81 4YY -0.45348 82 4ZZ -0.38106 83 4XY -0.06165 84 4XZ 0.00075 85 4YZ 0.00101 86 11 H 1S -0.01726 87 2S -0.09044 88 12 H 1S -0.01732 89 2S -0.09008 90 13 O 1S 0.04076 91 2S 0.20536 92 2PX 0.01539 93 2PY -0.00660 94 2PZ -0.00005 95 3S -0.88940 96 3PX 0.22154 97 3PY -0.38886 98 3PZ -0.00179 99 4XX -0.00652 100 4YY -0.00758 101 4ZZ 0.22892 102 4XY 0.12237 103 4XZ 0.00130 104 4YZ -0.00104 105 14 H 1S 0.07473 106 2S -0.05698 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.05247 2 2S -0.07628 0.37535 3 2PX 0.01601 -0.03373 0.40332 4 2PY -0.00562 0.01084 0.04757 0.41692 5 2PZ -0.00006 0.00011 -0.00020 0.00020 0.27942 6 3S -0.11250 0.21444 -0.08093 -0.01811 0.00000 7 3PX 0.02697 -0.03484 0.09214 -0.02013 0.00018 8 3PY 0.02481 -0.03612 0.04793 -0.00652 -0.00041 9 3PZ -0.00004 0.00005 0.00027 -0.00033 0.14326 10 4XX -0.01349 -0.00918 -0.00326 -0.02177 -0.00003 11 4YY -0.01513 -0.00455 0.01020 0.01445 -0.00005 12 4ZZ -0.00908 -0.02130 -0.00634 -0.00520 0.00003 13 4XY -0.00167 0.00384 -0.01582 0.01458 0.00010 14 4XZ 0.00001 -0.00004 -0.00001 0.00008 0.00767 15 4YZ -0.00001 0.00003 0.00013 0.00000 0.01294 16 2 O 1S 0.01254 -0.01373 -0.01038 -0.04891 -0.00009 17 2S -0.02468 0.02803 0.03092 0.10950 0.00021 18 2PX 0.01599 -0.02940 0.09540 -0.11808 0.00035 19 2PY 0.10456 -0.23474 -0.11106 -0.36748 -0.00147 20 2PZ 0.00025 -0.00058 0.00043 -0.00140 0.32698 21 3S 0.00241 -0.06037 -0.02478 0.01592 0.00004 22 3PX 0.00185 -0.00270 0.04556 -0.06565 0.00027 23 3PY 0.05577 -0.11535 -0.04907 -0.18611 -0.00084 24 3PZ 0.00018 -0.00036 0.00037 -0.00076 0.20306 25 4XX 0.00291 -0.00376 -0.00342 -0.00407 -0.00001 26 4YY -0.00951 0.02074 0.01034 0.02148 0.00013 27 4ZZ 0.00306 -0.00386 0.00088 -0.00516 -0.00009 28 4XY -0.00243 0.00545 -0.01190 0.00763 0.00000 29 4XZ -0.00001 0.00001 -0.00002 0.00002 -0.00346 30 4YZ -0.00003 0.00006 -0.00001 0.00011 -0.02222 31 3 H 1S 0.00796 -0.02273 0.02789 0.01593 0.01446 32 2S 0.01295 -0.02935 0.04454 0.03268 -0.00070 33 4 C 1S 0.01348 -0.02736 0.05266 0.02561 -0.00009 34 2S -0.02630 0.04803 -0.10563 -0.04771 0.00014 35 2PX -0.07249 0.16077 -0.24356 -0.12924 0.00067 36 2PY -0.03547 0.08098 -0.13268 -0.04786 0.00020 37 2PZ 0.00026 -0.00067 0.00111 0.00039 0.05094 38 3S -0.00541 0.03330 -0.08465 -0.10022 0.00004 39 3PX -0.00885 0.03611 -0.09833 -0.08764 0.00025 40 3PY -0.01700 0.04542 -0.05589 -0.02502 0.00049 41 3PZ 0.00016 -0.00050 0.00033 0.00065 0.01842 42 4XX -0.00607 0.01192 -0.00668 -0.00822 0.00003 43 4YY 0.00092 -0.00323 0.00510 0.00774 -0.00004 44 4ZZ 0.00242 -0.00608 0.00733 0.00370 0.00000 45 4XY -0.00456 0.00967 -0.00968 0.00020 0.00004 46 4XZ 0.00002 -0.00004 0.00006 0.00004 0.00673 47 4YZ 0.00002 -0.00003 0.00001 -0.00001 0.00113 48 5 H 1S 0.00795 -0.02266 0.02783 0.01612 -0.01433 49 2S 0.01302 -0.02949 0.04429 0.03350 0.00094 50 6 C 1S -0.00320 0.00693 -0.01009 -0.00230 0.00000 51 2S 0.00524 -0.01170 0.02392 0.00207 0.00002 52 2PX 0.01330 -0.03429 0.04236 0.01794 -0.00026 53 2PY -0.00263 0.00653 -0.00328 -0.00534 0.00013 54 2PZ 0.00003 -0.00001 0.00009 0.00004 -0.01668 55 3S 0.01396 -0.03175 0.03663 0.00557 0.00009 56 3PX 0.01723 -0.03797 0.01021 0.01702 -0.00052 57 3PY -0.00249 0.00629 -0.00486 0.00748 -0.00029 58 3PZ 0.00004 -0.00004 0.00015 -0.00012 -0.01850 59 4XX -0.00227 0.00489 -0.00915 -0.00236 -0.00002 60 4YY 0.00104 -0.00235 0.00480 0.00123 -0.00003 61 4ZZ 0.00014 -0.00045 0.00248 0.00014 0.00005 62 4XY -0.00091 0.00210 -0.00146 -0.00072 0.00002 63 4XZ 0.00001 -0.00002 0.00001 0.00000 0.00129 64 4YZ -0.00001 0.00002 -0.00002 0.00000 -0.00148 65 7 H 1S 0.00298 -0.00678 0.01643 0.00263 -0.00912 66 2S 0.00443 -0.01041 0.01392 -0.00151 0.00319 67 8 H 1S 0.00296 -0.00682 0.01635 0.00261 0.00942 68 2S 0.00432 -0.01018 0.01384 -0.00133 -0.00292 69 9 H 1S 0.00379 -0.00910 0.01326 0.00733 -0.00008 70 2S 0.00761 -0.01695 0.02766 0.01031 -0.00011 71 10 C 1S 0.00247 -0.00662 0.01028 0.00440 0.00000 72 2S -0.00677 0.01498 -0.02112 -0.00891 0.00003 73 2PX -0.01132 0.02796 -0.03943 -0.01773 0.00007 74 2PY -0.00143 0.00487 -0.00731 -0.00108 -0.00006 75 2PZ 0.00002 -0.00007 0.00008 0.00002 -0.00025 76 3S -0.00440 0.01580 -0.05653 -0.01483 -0.00037 77 3PX -0.00339 0.01177 -0.02651 -0.01087 -0.00016 78 3PY -0.00099 0.00202 -0.01392 0.00298 -0.00013 79 3PZ -0.00002 0.00004 0.00014 0.00001 -0.00181 80 4XX 0.00060 -0.00135 0.00215 0.00107 -0.00001 81 4YY -0.00011 -0.00010 0.00003 0.00026 0.00000 82 4ZZ -0.00034 0.00041 -0.00020 -0.00020 0.00002 83 4XY -0.00054 0.00140 -0.00240 -0.00133 0.00001 84 4XZ 0.00001 -0.00001 0.00003 0.00001 -0.00044 85 4YZ 0.00000 0.00001 0.00000 -0.00001 -0.00032 86 11 H 1S -0.00122 0.00196 -0.00344 -0.00203 0.00127 87 2S 0.00029 -0.00179 0.00352 0.00237 0.00311 88 12 H 1S -0.00122 0.00197 -0.00342 -0.00204 -0.00120 89 2S 0.00026 -0.00168 0.00355 0.00240 -0.00304 90 13 O 1S 0.00673 -0.00545 -0.03234 0.02220 0.00014 91 2S -0.01256 0.01048 0.07246 -0.05505 -0.00033 92 2PX 0.05604 -0.11618 -0.18572 0.16842 0.00123 93 2PY -0.05465 0.12416 0.19123 -0.15478 -0.00130 94 2PZ -0.00026 0.00058 0.00133 -0.00115 0.14773 95 3S 0.01230 -0.05479 0.08281 0.00667 -0.00017 96 3PX 0.02361 -0.04731 -0.10999 0.09080 0.00067 97 3PY -0.03599 0.07374 0.11217 -0.08520 -0.00076 98 3PZ -0.00013 0.00027 0.00082 -0.00061 0.08518 99 4XX -0.00161 0.00240 -0.01337 -0.00418 0.00001 100 4YY -0.00593 0.01178 0.01561 -0.00433 -0.00011 101 4ZZ 0.00247 -0.00309 -0.00391 0.00057 0.00008 102 4XY 0.00672 -0.01221 -0.00842 0.00596 0.00007 103 4XZ 0.00003 -0.00005 -0.00001 0.00004 -0.00330 104 4YZ -0.00004 0.00007 0.00012 -0.00006 0.01209 105 14 H 1S 0.00871 -0.01754 -0.03955 0.01516 0.00015 106 2S 0.00293 -0.00368 -0.05948 -0.00602 0.00013 6 7 8 9 10 6 3S 0.15446 7 3PX -0.03511 0.06631 8 3PY -0.02868 0.01234 0.02404 9 3PZ -0.00003 0.00008 -0.00010 0.07443 10 4XX -0.00405 0.00555 0.00437 0.00001 0.00317 11 4YY -0.00665 -0.00379 -0.00247 -0.00003 -0.00221 12 4ZZ -0.00887 0.00179 0.00139 0.00001 0.00110 13 4XY 0.00299 0.00935 -0.00560 -0.00003 0.00015 14 4XZ -0.00002 0.00001 -0.00001 0.00477 0.00000 15 4YZ -0.00007 0.00000 -0.00003 0.00664 -0.00001 16 2 O 1S 0.01849 -0.00030 0.00608 0.00003 0.00625 17 2S -0.05515 -0.00321 -0.02987 -0.00009 -0.01401 18 2PX -0.04323 0.19122 -0.01370 -0.00011 0.01910 19 2PY -0.12527 -0.01054 0.02082 -0.00039 0.02134 20 2PZ -0.00100 0.00025 -0.00041 0.16814 0.00000 21 3S -0.10750 -0.00814 -0.04149 -0.00017 -0.01147 22 3PX -0.01772 0.12237 -0.01304 -0.00009 0.01207 23 3PY -0.06546 -0.00691 0.01415 -0.00022 0.01094 24 3PZ -0.00071 0.00017 -0.00026 0.10436 -0.00001 25 4XX -0.00037 -0.00182 0.00167 0.00000 0.00047 26 4YY 0.01161 0.00099 -0.00059 0.00005 -0.00120 27 4ZZ -0.00145 0.00063 0.00112 -0.00004 0.00043 28 4XY 0.00534 -0.00992 -0.00083 0.00000 -0.00096 29 4XZ 0.00002 -0.00002 0.00000 -0.00172 0.00000 30 4YZ 0.00007 -0.00002 0.00003 -0.01141 0.00000 31 3 H 1S -0.02802 0.00928 0.00080 -0.00246 -0.00060 32 2S -0.02763 0.00395 0.00326 -0.00819 -0.00353 33 4 C 1S 0.00149 -0.00967 0.00427 0.00004 -0.00621 34 2S 0.01776 0.00050 -0.01027 -0.00005 0.01009 35 2PX 0.13847 -0.03237 -0.04892 0.00009 0.00121 36 2PY 0.06798 -0.01874 -0.00053 0.00005 0.00980 37 2PZ -0.00003 0.00040 0.00015 0.00751 -0.00007 38 3S 0.00220 0.06158 0.00047 -0.00013 0.02046 39 3PX 0.03546 0.01218 -0.01727 0.00000 0.00486 40 3PY 0.03520 0.00905 -0.00110 0.00017 0.00634 41 3PZ -0.00014 -0.00015 -0.00001 -0.00006 -0.00011 42 4XX 0.00932 -0.00231 -0.00231 0.00003 0.00011 43 4YY -0.00365 -0.00011 0.00130 0.00000 -0.00049 44 4ZZ -0.00527 0.00158 0.00074 -0.00003 -0.00032 45 4XY 0.00750 -0.00341 -0.00219 0.00000 -0.00036 46 4XZ -0.00002 0.00002 0.00001 0.00347 0.00000 47 4YZ -0.00007 -0.00001 -0.00003 0.00169 0.00000 48 5 H 1S -0.02863 0.00895 0.00055 0.00234 -0.00066 49 2S -0.02844 0.00347 0.00292 0.00818 -0.00365 50 6 C 1S 0.00586 -0.00718 -0.00331 -0.00003 -0.00157 51 2S -0.01728 0.01600 0.00647 0.00008 0.00309 52 2PX -0.05461 0.02355 0.04316 0.00001 0.00854 53 2PY -0.00777 0.01284 0.01057 -0.00010 -0.00472 54 2PZ -0.00056 -0.00001 -0.00002 -0.01016 0.00008 55 3S -0.03039 0.02402 0.00480 0.00010 0.00187 56 3PX -0.03386 -0.01143 0.01883 -0.00016 0.00089 57 3PY -0.00042 0.00132 0.00436 -0.00022 -0.00252 58 3PZ -0.00030 0.00019 0.00001 -0.00981 0.00005 59 4XX 0.00451 -0.00275 -0.00175 -0.00001 0.00021 60 4YY -0.00234 0.00070 0.00086 -0.00001 -0.00009 61 4ZZ -0.00116 0.00129 0.00095 0.00002 -0.00021 62 4XY 0.00329 -0.00157 -0.00140 0.00000 -0.00051 63 4XZ -0.00004 0.00001 0.00002 0.00038 0.00001 64 4YZ -0.00004 0.00001 0.00001 -0.00039 0.00000 65 7 H 1S -0.01471 0.01218 0.00937 -0.00453 -0.00060 66 2S -0.01372 0.00264 0.00831 0.00284 -0.00145 67 8 H 1S -0.01394 0.01211 0.00926 0.00464 -0.00062 68 2S -0.01279 0.00290 0.00820 -0.00273 -0.00144 69 9 H 1S -0.02417 0.00787 0.01178 -0.00003 0.00114 70 2S -0.03130 0.01075 0.01460 -0.00002 0.00149 71 10 C 1S -0.00825 0.00364 0.00432 0.00001 0.00045 72 2S 0.02306 -0.01088 -0.01011 0.00001 -0.00091 73 2PX 0.05283 -0.02169 -0.03762 0.00002 -0.00301 74 2PY -0.00933 0.00325 -0.00839 -0.00006 -0.00064 75 2PZ 0.00011 -0.00002 -0.00003 -0.00138 0.00000 76 3S 0.03203 -0.03230 -0.01483 -0.00018 -0.00196 77 3PX 0.02650 -0.01773 -0.01823 -0.00008 -0.00197 78 3PY -0.00231 -0.00528 -0.00550 -0.00007 -0.00086 79 3PZ 0.00006 0.00008 -0.00001 -0.00096 0.00001 80 4XX -0.00182 0.00056 0.00021 0.00000 0.00014 81 4YY -0.00065 0.00035 0.00049 0.00000 -0.00007 82 4ZZ 0.00076 -0.00002 0.00046 0.00000 0.00002 83 4XY 0.00259 -0.00072 -0.00140 0.00000 -0.00017 84 4XZ -0.00004 0.00001 0.00002 -0.00028 0.00000 85 4YZ 0.00000 0.00000 0.00001 -0.00005 0.00000 86 11 H 1S 0.00814 -0.00346 0.00215 -0.00011 -0.00006 87 2S 0.00148 0.00001 0.00416 0.00043 -0.00024 88 12 H 1S 0.00802 -0.00345 0.00230 0.00014 -0.00005 89 2S 0.00132 0.00007 0.00429 -0.00042 -0.00022 90 13 O 1S 0.01697 0.01709 -0.00105 -0.00001 -0.00071 91 2S -0.04827 -0.04040 0.01323 0.00006 0.00219 92 2PX -0.06220 -0.00485 0.02534 0.00027 0.01357 93 2PY 0.05655 0.03674 0.07840 -0.00001 0.01973 94 2PZ 0.00081 -0.00021 0.00045 0.08708 0.00014 95 3S -0.09009 -0.08426 0.01313 0.00018 -0.00687 96 3PX -0.02185 -0.00479 0.00851 0.00013 0.00651 97 3PY 0.03555 0.01063 0.05144 0.00004 0.01128 98 3PZ 0.00053 -0.00023 0.00037 0.05202 0.00010 99 4XX 0.00146 -0.00147 -0.00114 -0.00001 0.00080 100 4YY 0.00495 0.00517 0.00449 -0.00003 0.00114 101 4ZZ -0.00068 0.00123 -0.00144 0.00003 -0.00013 102 4XY -0.00736 -0.00019 0.00322 0.00003 0.00124 103 4XZ -0.00003 0.00000 0.00001 -0.00156 0.00000 104 4YZ 0.00005 0.00001 0.00002 0.00678 0.00001 105 14 H 1S -0.02083 0.00188 0.03161 0.00010 0.01293 106 2S 0.00227 0.01872 0.00355 -0.00002 0.00767 11 12 13 14 15 11 4YY 0.00320 12 4ZZ -0.00051 0.00170 13 4XY -0.00107 0.00041 0.00692 14 4XZ 0.00001 -0.00001 0.00001 0.00110 15 4YZ 0.00000 0.00001 -0.00001 -0.00029 0.00329 16 2 O 1S -0.01309 0.00452 -0.00471 -0.00002 -0.00004 17 2S 0.02454 -0.01009 0.00883 0.00004 0.00008 18 2PX -0.01674 0.00546 0.05068 0.00009 -0.00011 19 2PY -0.00308 0.01495 -0.02113 -0.00009 -0.00010 20 2PZ -0.00014 0.00017 -0.00009 0.00364 0.03885 21 3S 0.02907 -0.00518 0.00808 0.00004 0.00012 22 3PX -0.01148 0.00293 0.03558 0.00006 -0.00008 23 3PY -0.00103 0.00681 -0.01246 -0.00005 -0.00007 24 3PZ -0.00009 0.00011 -0.00006 0.00151 0.02704 25 4XX -0.00051 0.00038 -0.00086 0.00000 0.00000 26 4YY -0.00017 -0.00125 0.00094 0.00000 0.00001 27 4ZZ -0.00033 0.00031 -0.00043 0.00000 -0.00001 28 4XY 0.00051 -0.00031 -0.00150 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00002 -0.00045 30 4YZ 0.00001 -0.00001 0.00000 -0.00036 -0.00214 31 3 H 1S 0.00423 -0.00005 0.00319 -0.00682 -0.00522 32 2S 0.00553 0.00012 -0.00049 -0.00515 -0.00736 33 4 C 1S 0.00255 0.00062 -0.00657 0.00001 0.00003 34 2S -0.00588 -0.00172 0.01164 -0.00002 -0.00006 35 2PX -0.01126 -0.00122 0.02011 -0.00002 -0.00011 36 2PY -0.01461 -0.00127 -0.00028 -0.00002 -0.00005 37 2PZ 0.00003 0.00009 -0.00010 -0.01224 -0.00815 38 3S -0.01597 0.00114 0.02529 -0.00003 -0.00004 39 3PX -0.00751 0.00190 0.01385 0.00001 -0.00010 40 3PY -0.00936 -0.00040 0.00565 -0.00004 0.00011 41 3PZ 0.00008 0.00005 -0.00011 -0.00717 -0.00185 42 4XX -0.00060 -0.00042 -0.00024 0.00000 0.00000 43 4YY 0.00063 -0.00005 -0.00038 0.00002 0.00001 44 4ZZ 0.00070 0.00014 0.00004 -0.00002 -0.00002 45 4XY -0.00020 -0.00032 0.00055 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00020 0.00016 47 4YZ 0.00001 0.00000 0.00001 0.00083 0.00089 48 5 H 1S 0.00436 -0.00014 0.00332 0.00671 0.00517 49 2S 0.00566 0.00008 -0.00038 0.00505 0.00742 50 6 C 1S 0.00032 -0.00012 0.00087 -0.00001 -0.00001 51 2S -0.00123 0.00009 -0.00196 0.00003 0.00004 52 2PX -0.00297 -0.00080 -0.00561 0.00007 0.00006 53 2PY 0.00231 0.00061 0.00508 -0.00004 -0.00005 54 2PZ -0.00003 -0.00003 -0.00001 -0.00052 0.00039 55 3S 0.00009 0.00109 -0.00050 0.00008 -0.00007 56 3PX 0.00238 0.00021 -0.00877 0.00005 -0.00007 57 3PY 0.00131 0.00001 0.00209 -0.00002 -0.00005 58 3PZ -0.00003 -0.00001 0.00004 -0.00007 -0.00076 59 4XX -0.00043 -0.00010 0.00020 0.00000 0.00000 60 4YY 0.00035 -0.00003 -0.00023 0.00000 0.00001 61 4ZZ 0.00017 0.00001 0.00012 -0.00001 0.00000 62 4XY 0.00014 0.00001 0.00000 -0.00001 0.00000 63 4XZ 0.00000 0.00000 -0.00001 -0.00021 -0.00007 64 4YZ 0.00000 0.00000 0.00001 0.00026 0.00026 65 7 H 1S 0.00088 0.00019 0.00063 0.00037 0.00068 66 2S 0.00211 0.00016 -0.00140 0.00099 0.00288 67 8 H 1S 0.00086 0.00022 0.00058 -0.00037 -0.00068 68 2S 0.00205 0.00018 -0.00133 -0.00103 -0.00285 69 9 H 1S -0.00030 -0.00023 -0.00141 0.00001 0.00001 70 2S 0.00020 -0.00025 -0.00269 0.00001 0.00002 71 10 C 1S 0.00014 -0.00018 -0.00047 0.00000 0.00000 72 2S -0.00070 -0.00006 0.00148 -0.00001 0.00000 73 2PX 0.00010 0.00041 0.00214 -0.00003 -0.00002 74 2PY -0.00023 0.00011 0.00001 0.00000 0.00000 75 2PZ 0.00001 0.00000 0.00000 0.00094 0.00055 76 3S -0.00003 0.00021 -0.00174 -0.00001 -0.00006 77 3PX 0.00060 0.00028 -0.00046 -0.00002 -0.00004 78 3PY 0.00033 0.00010 -0.00072 0.00001 -0.00002 79 3PZ 0.00000 -0.00001 0.00003 0.00090 0.00006 80 4XX 0.00001 -0.00001 -0.00032 0.00000 0.00000 81 4YY 0.00006 0.00001 0.00010 0.00000 0.00000 82 4ZZ -0.00003 -0.00001 0.00012 0.00000 0.00000 83 4XY 0.00001 0.00005 0.00025 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 -0.00005 -0.00002 85 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00002 86 11 H 1S -0.00009 -0.00005 0.00062 0.00042 0.00019 87 2S 0.00038 -0.00001 0.00053 -0.00010 0.00024 88 12 H 1S -0.00009 -0.00005 0.00063 -0.00042 -0.00019 89 2S 0.00037 -0.00003 0.00057 0.00010 -0.00026 90 13 O 1S -0.00419 0.00297 0.01111 0.00004 -0.00005 91 2S 0.00942 -0.00635 -0.02421 -0.00009 0.00011 92 2PX -0.01464 0.01087 0.02597 0.00011 -0.00021 93 2PY -0.01774 -0.00784 -0.02561 -0.00020 0.00012 94 2PZ 0.00016 -0.00030 -0.00027 0.02346 -0.03191 95 3S 0.02093 -0.00554 -0.03886 -0.00007 0.00018 96 3PX -0.00801 0.00531 0.01538 0.00006 -0.00014 97 3PY -0.01010 -0.00489 -0.01934 -0.00013 0.00010 98 3PZ 0.00013 -0.00021 -0.00020 0.01671 -0.02495 99 4XX -0.00070 0.00013 0.00110 0.00000 -0.00001 100 4YY -0.00121 -0.00074 -0.00052 -0.00001 0.00001 101 4ZZ -0.00001 0.00030 0.00096 0.00001 -0.00001 102 4XY -0.00092 0.00087 0.00076 0.00000 -0.00001 103 4XZ 0.00000 0.00000 0.00000 0.00006 -0.00028 104 4YZ 0.00001 -0.00002 -0.00001 0.00126 -0.00115 105 14 H 1S -0.01071 0.00222 0.00333 -0.00002 -0.00005 106 2S -0.00855 0.00275 0.01301 0.00002 -0.00007 16 17 18 19 20 16 2 O 1S 2.07860 17 2S -0.18127 0.50079 18 2PX -0.00688 0.01247 0.79122 19 2PY -0.04256 0.08290 -0.03744 0.60843 20 2PZ -0.00010 0.00015 -0.00063 0.00012 0.59151 21 3S -0.24383 0.58958 0.03620 0.27554 0.00085 22 3PX -0.00636 0.01081 0.52758 -0.04498 -0.00055 23 3PY -0.03584 0.06696 -0.03822 0.32330 -0.00015 24 3PZ -0.00009 0.00013 -0.00049 -0.00006 0.39294 25 4XX -0.01170 -0.01058 -0.00903 0.00530 -0.00001 26 4YY -0.01019 -0.01108 0.00200 -0.04322 0.00003 27 4ZZ -0.01328 -0.00734 0.00030 0.00463 -0.00013 28 4XY 0.00033 -0.00027 -0.03449 -0.00199 0.00001 29 4XZ 0.00000 0.00001 -0.00007 0.00001 -0.00657 30 4YZ 0.00001 -0.00001 0.00000 -0.00004 -0.03575 31 3 H 1S -0.00210 0.00590 -0.01791 -0.01168 -0.03923 32 2S -0.00152 0.00524 -0.03605 -0.02303 -0.06828 33 4 C 1S -0.00232 0.00624 -0.02611 -0.00941 0.00002 34 2S 0.00457 -0.01214 0.04520 0.02095 -0.00018 35 2PX 0.00663 -0.02161 0.08098 0.03610 -0.00026 36 2PY 0.00902 -0.02344 0.06610 0.02783 0.00000 37 2PZ 0.00000 0.00008 -0.00039 0.00005 -0.04158 38 3S 0.00598 -0.01900 0.25910 0.04725 0.00025 39 3PX 0.00069 -0.01053 0.13702 0.04884 -0.00043 40 3PY 0.00612 -0.01257 0.09959 -0.00328 0.00150 41 3PZ -0.00009 0.00027 -0.00148 -0.00001 -0.00680 42 4XX -0.00024 0.00008 0.00228 0.00193 0.00006 43 4YY -0.00066 0.00176 -0.00662 -0.00493 0.00007 44 4ZZ -0.00053 0.00126 -0.00222 -0.00136 -0.00017 45 4XY -0.00039 0.00049 -0.00519 -0.00379 -0.00002 46 4XZ 0.00000 0.00000 0.00002 -0.00004 0.00661 47 4YZ -0.00001 0.00001 -0.00004 -0.00003 0.00907 48 5 H 1S -0.00220 0.00604 -0.01846 -0.01232 0.03865 49 2S -0.00162 0.00539 -0.03727 -0.02416 0.06861 50 6 C 1S -0.00122 0.00197 -0.01189 0.00013 -0.00010 51 2S 0.00199 -0.00400 0.02595 0.00071 0.00039 52 2PX 0.00384 -0.00597 0.03087 0.00448 0.00056 53 2PY 0.00244 -0.00481 0.00932 -0.01522 -0.00042 54 2PZ 0.00003 -0.00014 0.00046 -0.00002 -0.01514 55 3S 0.00549 -0.01411 0.07116 -0.01192 -0.00057 56 3PX -0.00675 0.01419 -0.07378 0.03344 -0.00085 57 3PY 0.00045 0.00001 -0.01811 -0.01223 -0.00072 58 3PZ 0.00009 -0.00026 0.00114 -0.00012 -0.02335 59 4XX -0.00006 0.00022 -0.00211 0.00202 -0.00002 60 4YY -0.00028 0.00075 -0.00185 -0.00035 0.00003 61 4ZZ 0.00004 0.00009 0.00116 -0.00105 0.00001 62 4XY -0.00009 0.00032 -0.00294 -0.00021 -0.00001 63 4XZ 0.00000 0.00000 -0.00001 0.00002 0.00008 64 4YZ 0.00001 -0.00002 0.00005 -0.00004 0.00098 65 7 H 1S 0.00192 -0.00339 0.01097 -0.00761 -0.00381 66 2S -0.00245 0.00576 -0.02289 0.00936 0.02557 67 8 H 1S 0.00188 -0.00323 0.01067 -0.00741 0.00402 68 2S -0.00231 0.00556 -0.02157 0.00886 -0.02506 69 9 H 1S 0.00000 0.00074 -0.00162 -0.00020 0.00010 70 2S -0.00015 0.00101 -0.00390 0.00033 0.00014 71 10 C 1S 0.00034 -0.00056 0.00181 -0.00241 0.00005 72 2S 0.00010 -0.00068 0.00087 0.00156 -0.00004 73 2PX -0.00184 0.00179 -0.01432 0.00587 -0.00026 74 2PY -0.00148 0.00255 -0.01035 0.00269 -0.00001 75 2PZ 0.00000 0.00000 0.00003 -0.00004 0.00793 76 3S -0.00761 0.01388 -0.06278 0.03538 -0.00076 77 3PX -0.00373 0.00596 -0.03511 0.01599 -0.00047 78 3PY -0.00196 0.00411 -0.02544 0.00539 -0.00028 79 3PZ 0.00002 -0.00003 0.00037 -0.00017 0.00096 80 4XX -0.00011 0.00026 -0.00101 0.00021 0.00001 81 4YY 0.00013 -0.00016 0.00001 -0.00053 -0.00001 82 4ZZ 0.00023 -0.00036 0.00129 -0.00053 0.00002 83 4XY -0.00007 -0.00002 0.00036 0.00038 -0.00003 84 4XZ 0.00000 0.00000 0.00001 -0.00001 -0.00071 85 4YZ 0.00000 -0.00001 0.00003 0.00000 -0.00035 86 11 H 1S 0.00068 -0.00127 0.00489 -0.00082 0.00464 87 2S 0.00101 -0.00174 0.00251 -0.00456 0.00643 88 12 H 1S 0.00070 -0.00132 0.00509 -0.00085 -0.00461 89 2S 0.00105 -0.00183 0.00296 -0.00478 -0.00649 90 13 O 1S -0.00056 0.00090 0.02603 -0.00771 -0.00010 91 2S 0.00029 0.00187 -0.05001 0.02504 0.00020 92 2PX 0.00131 -0.00405 0.03512 -0.02894 -0.00057 93 2PY 0.01715 -0.03472 -0.11726 0.10410 0.00106 94 2PZ 0.00005 0.00000 -0.00086 0.00068 -0.16315 95 3S -0.00063 0.00289 -0.22137 0.02492 0.00074 96 3PX 0.00394 -0.00727 0.02344 -0.02941 -0.00061 97 3PY 0.01015 -0.01884 -0.13195 0.07248 0.00097 98 3PZ 0.00002 0.00003 -0.00083 0.00057 -0.15092 99 4XX -0.00037 0.00073 0.00805 0.00416 -0.00004 100 4YY -0.00033 0.00090 0.00259 -0.00274 -0.00001 101 4ZZ -0.00079 0.00167 0.00654 0.00131 -0.00002 102 4XY 0.00076 -0.00159 -0.00120 0.00596 0.00002 103 4XZ 0.00000 0.00000 -0.00003 0.00002 -0.00489 104 4YZ 0.00000 0.00000 -0.00002 -0.00003 -0.00065 105 14 H 1S 0.00405 -0.00892 0.00223 0.02780 0.00004 106 2S -0.00337 0.00561 0.09703 0.01695 -0.00024 21 22 23 24 25 21 3S 0.76480 22 3PX 0.02199 0.35415 23 3PY 0.16646 -0.03629 0.17501 24 3PZ 0.00058 -0.00041 -0.00018 0.26308 25 4XX -0.01090 -0.00626 0.00267 -0.00001 0.00055 26 4YY -0.02634 0.00265 -0.02283 0.00003 -0.00015 27 4ZZ -0.00675 -0.00018 0.00214 -0.00009 0.00034 28 4XY -0.00188 -0.02235 -0.00038 0.00001 0.00036 29 4XZ 0.00000 -0.00005 0.00001 -0.00440 0.00000 30 4YZ -0.00006 0.00001 -0.00001 -0.02340 0.00000 31 3 H 1S 0.00896 -0.01623 -0.00694 -0.03017 -0.00016 32 2S 0.00278 -0.02806 -0.01223 -0.04991 -0.00006 33 4 C 1S 0.00070 -0.01823 -0.00350 0.00003 -0.00007 34 2S -0.00166 0.03492 0.00775 -0.00016 0.00028 35 2PX 0.00206 0.06628 0.01201 -0.00032 -0.00037 36 2PY -0.03396 0.05832 0.01611 -0.00003 0.00095 37 2PZ -0.00035 -0.00035 0.00024 -0.03607 0.00002 38 3S -0.00648 0.17563 0.02084 0.00017 -0.00098 39 3PX 0.01333 0.09526 0.02017 -0.00038 -0.00060 40 3PY -0.02196 0.07346 -0.00188 0.00106 -0.00037 41 3PZ 0.00018 -0.00103 0.00009 -0.00659 0.00002 42 4XX 0.00045 0.00222 0.00102 0.00003 -0.00008 43 4YY 0.00006 -0.00459 -0.00230 0.00006 0.00003 44 4ZZ 0.00160 -0.00220 -0.00074 -0.00012 -0.00003 45 4XY -0.00041 -0.00275 -0.00194 -0.00002 -0.00002 46 4XZ -0.00002 0.00001 -0.00002 0.00393 0.00000 47 4YZ 0.00007 -0.00003 -0.00004 0.00648 0.00000 48 5 H 1S 0.00967 -0.01663 -0.00756 0.02975 -0.00019 49 2S 0.00348 -0.02889 -0.01313 0.05017 -0.00009 50 6 C 1S 0.00663 -0.00824 -0.00111 -0.00008 -0.00048 51 2S -0.00809 0.01671 0.00117 0.00028 0.00029 52 2PX -0.03149 0.02181 0.00806 0.00046 0.00162 53 2PY -0.01510 0.00428 -0.00712 -0.00029 0.00092 54 2PZ 0.00016 0.00034 -0.00015 -0.00745 -0.00002 55 3S -0.01546 0.04704 -0.00929 -0.00043 -0.00019 56 3PX 0.01474 -0.04993 0.02183 -0.00057 0.00150 57 3PY -0.00716 -0.01289 -0.00510 -0.00047 0.00055 58 3PZ -0.00014 0.00078 -0.00016 -0.01410 -0.00001 59 4XX 0.00127 -0.00083 0.00094 -0.00001 -0.00001 60 4YY 0.00045 -0.00158 -0.00002 0.00003 0.00001 61 4ZZ -0.00074 0.00057 -0.00041 0.00000 0.00004 62 4XY 0.00076 -0.00194 -0.00013 -0.00001 -0.00002 63 4XZ -0.00001 -0.00001 0.00002 -0.00008 0.00000 64 4YZ 0.00000 0.00003 -0.00003 0.00097 0.00000 65 7 H 1S -0.01069 0.00601 -0.00304 -0.00088 0.00054 66 2S 0.00467 -0.01745 0.00679 0.01898 0.00066 67 8 H 1S -0.01076 0.00580 -0.00279 0.00102 0.00055 68 2S 0.00397 -0.01653 0.00664 -0.01864 0.00066 69 9 H 1S -0.00366 -0.00211 0.00054 0.00009 0.00016 70 2S -0.00439 -0.00446 0.00126 0.00012 0.00024 71 10 C 1S -0.00251 0.00061 -0.00102 0.00004 0.00008 72 2S 0.00391 0.00226 -0.00019 -0.00004 -0.00041 73 2PX 0.02321 -0.00830 -0.00098 -0.00022 -0.00119 74 2PY 0.01264 -0.00883 -0.00126 -0.00001 -0.00063 75 2PZ 0.00000 0.00003 -0.00002 0.00617 0.00000 76 3S 0.03017 -0.03965 0.01917 -0.00054 0.00018 77 3PX 0.01989 -0.02321 0.00738 -0.00034 -0.00027 78 3PY 0.01090 -0.01752 0.00182 -0.00019 -0.00014 79 3PZ -0.00008 0.00025 -0.00010 0.00102 0.00000 80 4XX 0.00042 -0.00083 0.00011 0.00001 -0.00001 81 4YY -0.00056 -0.00003 -0.00024 -0.00001 0.00003 82 4ZZ -0.00106 0.00099 -0.00016 0.00001 0.00003 83 4XY 0.00070 0.00033 0.00008 -0.00002 -0.00002 84 4XZ -0.00001 0.00001 0.00000 -0.00043 0.00000 85 4YZ -0.00001 0.00002 0.00000 -0.00021 0.00000 86 11 H 1S -0.00487 0.00444 0.00049 0.00334 0.00021 87 2S -0.00684 0.00209 -0.00140 0.00437 0.00029 88 12 H 1S -0.00501 0.00459 0.00049 -0.00332 0.00021 89 2S -0.00702 0.00242 -0.00153 -0.00441 0.00029 90 13 O 1S -0.00876 0.01683 -0.00081 -0.00007 0.00017 91 2S 0.01871 -0.03056 0.00750 0.00012 0.00003 92 2PX -0.02220 0.03551 -0.01177 -0.00048 0.00271 93 2PY -0.10508 -0.09349 0.08653 0.00085 0.00454 94 2PZ -0.00071 -0.00060 0.00067 -0.14384 0.00005 95 3S 0.03107 -0.14594 0.00504 0.00051 0.00142 96 3PX -0.01922 0.02321 -0.01472 -0.00048 0.00122 97 3PY -0.06404 -0.09788 0.06005 0.00075 0.00356 98 3PZ -0.00048 -0.00056 0.00054 -0.12543 0.00004 99 4XX 0.00307 0.00626 0.00174 -0.00003 -0.00001 100 4YY -0.00601 0.00103 0.00068 0.00001 0.00002 101 4ZZ 0.00366 0.00440 0.00030 -0.00003 -0.00010 102 4XY -0.00121 -0.00060 0.00351 0.00001 0.00033 103 4XZ 0.00000 -0.00002 0.00001 -0.00318 0.00000 104 4YZ -0.00005 -0.00001 0.00000 -0.00229 0.00000 105 14 H 1S -0.02683 0.00443 0.02234 0.00002 0.00224 106 2S 0.00668 0.06786 0.01011 -0.00018 -0.00007 26 27 28 29 30 26 4YY 0.00339 27 4ZZ -0.00012 0.00031 28 4XY 0.00012 -0.00011 0.00173 29 4XZ 0.00000 0.00000 0.00000 0.00008 30 4YZ 0.00000 0.00001 0.00000 0.00039 0.00222 31 3 H 1S -0.00019 0.00021 -0.00011 -0.00005 0.00147 32 2S 0.00070 0.00018 0.00042 0.00047 0.00319 33 4 C 1S 0.00097 -0.00007 -0.00009 0.00000 0.00000 34 2S -0.00154 -0.00015 0.00003 0.00000 0.00000 35 2PX -0.00235 -0.00103 0.00222 0.00000 -0.00001 36 2PY 0.00049 -0.00059 0.00056 -0.00001 -0.00001 37 2PZ 0.00002 0.00005 -0.00001 -0.00055 0.00068 38 3S -0.00282 0.00038 -0.00931 -0.00003 -0.00002 39 3PX -0.00361 0.00011 -0.00383 -0.00001 0.00000 40 3PY 0.00143 -0.00041 -0.00249 -0.00003 -0.00008 41 3PZ 0.00000 0.00001 0.00006 -0.00048 -0.00013 42 4XX 0.00008 -0.00007 0.00011 0.00000 0.00000 43 4YY 0.00025 -0.00003 0.00019 0.00000 0.00000 44 4ZZ -0.00004 0.00004 -0.00009 0.00000 0.00001 45 4XY 0.00028 -0.00013 0.00050 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 -0.00005 -0.00048 47 4YZ 0.00000 0.00000 0.00000 -0.00006 -0.00045 48 5 H 1S -0.00020 0.00015 -0.00009 0.00005 -0.00144 49 2S 0.00071 0.00010 0.00048 -0.00047 -0.00320 50 6 C 1S -0.00017 -0.00051 0.00085 0.00000 0.00001 51 2S 0.00012 0.00023 -0.00161 0.00000 -0.00002 52 2PX 0.00071 0.00063 -0.00270 0.00000 -0.00002 53 2PY 0.00005 0.00025 -0.00052 0.00000 0.00001 54 2PZ -0.00001 -0.00004 -0.00002 -0.00073 0.00128 55 3S 0.00064 0.00048 -0.00384 0.00000 0.00002 56 3PX -0.00234 0.00031 0.00229 0.00002 0.00005 57 3PY 0.00033 -0.00002 0.00084 0.00001 0.00004 58 3PZ 0.00000 -0.00001 -0.00005 -0.00013 0.00163 59 4XX -0.00008 -0.00006 0.00031 0.00000 0.00000 60 4YY 0.00000 0.00003 -0.00005 0.00000 0.00000 61 4ZZ 0.00004 0.00002 -0.00011 0.00000 0.00000 62 4XY -0.00001 -0.00003 0.00017 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 -0.00003 -0.00003 64 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 65 7 H 1S 0.00019 0.00023 -0.00094 -0.00039 0.00049 66 2S -0.00102 0.00021 0.00037 -0.00063 -0.00119 67 8 H 1S 0.00021 0.00027 -0.00093 0.00039 -0.00051 68 2S -0.00096 0.00027 0.00033 0.00063 0.00116 69 9 H 1S 0.00039 0.00008 -0.00020 0.00000 0.00000 70 2S 0.00038 0.00019 -0.00047 0.00000 0.00000 71 10 C 1S 0.00009 -0.00010 -0.00036 0.00000 0.00000 72 2S -0.00009 -0.00019 0.00051 0.00000 0.00000 73 2PX -0.00082 -0.00050 0.00182 0.00000 0.00001 74 2PY 0.00001 -0.00025 0.00099 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00021 -0.00046 76 3S -0.00259 -0.00035 0.00375 0.00001 0.00005 77 3PX -0.00137 -0.00024 0.00211 0.00001 0.00003 78 3PY -0.00039 -0.00020 0.00152 0.00001 0.00002 79 3PZ 0.00001 0.00000 -0.00002 0.00016 -0.00005 80 4XX 0.00002 0.00000 0.00001 0.00000 0.00000 81 4YY 0.00002 0.00001 -0.00001 0.00000 0.00000 82 4ZZ 0.00003 0.00001 -0.00006 0.00000 0.00000 83 4XY -0.00007 -0.00001 0.00004 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00005 85 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00003 86 11 H 1S -0.00003 0.00007 -0.00028 0.00015 -0.00031 87 2S 0.00016 0.00011 -0.00032 0.00013 -0.00044 88 12 H 1S -0.00003 0.00007 -0.00029 -0.00015 0.00031 89 2S 0.00016 0.00010 -0.00034 -0.00013 0.00044 90 13 O 1S -0.00013 -0.00018 -0.00012 0.00000 0.00000 91 2S -0.00029 0.00104 -0.00013 0.00000 -0.00001 92 2PX -0.00166 -0.00101 0.00309 0.00000 0.00000 93 2PY 0.00068 0.00207 0.00072 -0.00001 -0.00001 94 2PZ 0.00002 0.00004 -0.00002 0.00291 0.00396 95 3S -0.00158 0.00129 0.00625 0.00001 -0.00004 96 3PX 0.00009 -0.00070 0.00184 0.00001 0.00002 97 3PY -0.00013 0.00125 0.00299 0.00000 -0.00002 98 3PZ 0.00000 0.00004 0.00000 0.00248 0.00494 99 4XX -0.00036 -0.00004 -0.00006 0.00000 0.00000 100 4YY 0.00068 0.00000 -0.00033 0.00000 0.00000 101 4ZZ -0.00024 -0.00003 -0.00020 0.00000 0.00000 102 4XY -0.00060 0.00007 0.00017 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00006 0.00031 104 4YZ 0.00001 0.00000 0.00000 0.00006 -0.00027 105 14 H 1S -0.00144 0.00025 0.00083 0.00000 0.00000 106 2S -0.00160 -0.00027 -0.00261 -0.00001 0.00001 31 32 33 34 35 31 3 H 1S 0.21126 32 2S 0.15641 0.13592 33 4 C 1S -0.05251 -0.00406 2.05153 34 2S 0.10056 0.01780 -0.05348 0.30474 35 2PX -0.01896 -0.01692 0.00430 -0.01193 0.38478 36 2PY -0.15452 -0.12697 0.00215 0.00155 -0.01000 37 2PZ 0.21577 0.17931 0.00003 -0.00008 -0.00004 38 3S 0.08869 -0.00096 -0.20039 0.30179 0.02653 39 3PX -0.01241 -0.01175 -0.00095 -0.00431 0.17368 40 3PY -0.07224 -0.06247 -0.00483 0.00425 0.01247 41 3PZ 0.10452 0.08430 0.00007 -0.00015 -0.00032 42 4XX -0.00897 -0.00669 -0.01498 -0.00654 0.00911 43 4YY 0.00167 0.00240 -0.01694 -0.00290 -0.00587 44 4ZZ 0.00816 0.00641 -0.01844 0.00066 -0.00284 45 4XY 0.00029 0.00008 0.00001 -0.00007 0.01420 46 4XZ 0.00112 0.00127 0.00000 -0.00001 -0.00009 47 4YZ -0.01379 -0.01270 -0.00002 0.00004 0.00007 48 5 H 1S -0.01765 -0.03948 -0.05256 0.10061 -0.01835 49 2S -0.03940 -0.04272 -0.00408 0.01775 -0.01667 50 6 C 1S 0.00754 0.00851 0.01115 -0.02039 0.04567 51 2S -0.01914 -0.01894 -0.02118 0.03354 -0.09069 52 2PX -0.01449 -0.02185 -0.04925 0.10118 -0.16393 53 2PY 0.02471 0.05250 0.04541 -0.09636 0.16892 54 2PZ -0.02067 -0.04775 -0.00054 0.00110 -0.00172 55 3S -0.02902 -0.01911 0.00509 0.00635 -0.09051 56 3PX -0.00762 -0.00472 -0.00638 0.02272 -0.08703 57 3PY 0.01949 0.02783 0.01096 -0.03237 0.07201 58 3PZ -0.01358 -0.02453 -0.00014 0.00039 -0.00068 59 4XX -0.00202 -0.00349 -0.00276 0.00480 0.00335 60 4YY 0.00358 0.00277 -0.00163 0.00203 -0.00366 61 4ZZ 0.00122 0.00280 0.00223 -0.00515 0.00564 62 4XY -0.00196 0.00056 0.00542 -0.01031 0.00953 63 4XZ 0.00329 0.00198 -0.00006 0.00011 -0.00012 64 4YZ -0.00628 -0.00738 0.00005 -0.00009 0.00013 65 7 H 1S -0.01514 -0.01816 0.00740 -0.02027 0.01985 66 2S -0.01652 -0.02086 0.01072 -0.02362 0.02800 67 8 H 1S 0.02761 0.05112 0.00745 -0.02031 0.01972 68 2S 0.04686 0.06646 0.01073 -0.02357 0.02815 69 9 H 1S 0.00364 -0.00430 -0.00990 0.02028 -0.03111 70 2S 0.00636 -0.00269 -0.01233 0.02645 -0.05353 71 10 C 1S 0.00441 0.00247 -0.00349 0.00654 -0.01098 72 2S -0.00888 -0.00640 0.00645 -0.01321 0.02574 73 2PX -0.01469 -0.01356 0.01365 -0.03028 0.04149 74 2PY 0.00114 -0.01334 -0.00505 0.00779 -0.00524 75 2PZ -0.00613 0.00885 0.00006 -0.00010 0.00006 76 3S -0.01739 -0.01245 0.01311 -0.02470 0.04250 77 3PX -0.00421 -0.00353 0.00913 -0.01941 0.02856 78 3PY 0.00053 -0.00654 -0.00303 0.00452 -0.00097 79 3PZ -0.00825 0.00004 0.00002 -0.00003 0.00009 80 4XX -0.00044 -0.00157 -0.00181 0.00329 -0.00813 81 4YY 0.00102 0.00126 0.00040 -0.00085 0.00280 82 4ZZ 0.00004 0.00091 0.00035 -0.00093 0.00240 83 4XY -0.00056 0.00046 0.00149 -0.00337 0.00578 84 4XZ -0.00003 -0.00092 -0.00002 0.00004 -0.00006 85 4YZ -0.00083 -0.00211 0.00000 0.00000 0.00000 86 11 H 1S -0.00142 0.01489 0.00475 -0.00854 0.01554 87 2S 0.01237 0.02679 0.00286 -0.00650 0.01345 88 12 H 1S -0.00123 -0.00336 0.00473 -0.00850 0.01554 89 2S -0.00204 -0.00510 0.00282 -0.00643 0.01361 90 13 O 1S 0.00245 -0.00368 -0.00579 0.01010 0.02418 91 2S -0.00545 0.00720 0.01143 -0.02105 -0.05234 92 2PX 0.00894 -0.00335 -0.01931 0.03764 0.07564 93 2PY 0.00555 -0.00648 0.00246 -0.01241 -0.02849 94 2PZ -0.02737 0.00706 0.00008 0.00005 -0.00035 95 3S -0.00521 0.02158 0.03160 -0.05042 -0.15006 96 3PX 0.00633 -0.00178 -0.01426 0.02590 0.05499 97 3PY 0.00475 -0.00209 0.00348 -0.00932 -0.02879 98 3PZ -0.02054 0.00638 0.00008 0.00002 -0.00034 99 4XX -0.00052 -0.00149 -0.00226 0.00405 0.01372 100 4YY 0.00084 -0.00033 -0.00043 -0.00004 -0.00155 101 4ZZ -0.00010 -0.00038 -0.00097 0.00093 0.00183 102 4XY 0.00135 0.00053 -0.00086 0.00160 0.00137 103 4XZ -0.00132 -0.00084 0.00000 0.00000 -0.00004 104 4YZ -0.00172 -0.00034 0.00000 0.00000 -0.00002 105 14 H 1S 0.00379 -0.00429 -0.00919 0.01596 0.03972 106 2S -0.00246 -0.01069 -0.01095 0.02105 0.07215 36 37 38 39 40 36 2PY 0.40305 37 2PZ 0.00021 0.40845 38 3S 0.02971 -0.00056 0.40075 39 3PX 0.00685 0.00005 0.04252 0.09732 40 3PY 0.18875 0.00001 0.04282 0.01773 0.09693 41 3PZ -0.00014 0.19808 -0.00082 -0.00029 -0.00012 42 4XX 0.01568 -0.00015 -0.00475 0.00367 0.00752 43 4YY -0.00484 -0.00044 -0.00426 -0.00289 -0.00307 44 4ZZ -0.01821 0.00067 0.00104 -0.00149 -0.00848 45 4XY -0.00251 0.00007 -0.00061 0.00447 -0.00082 46 4XZ 0.00007 0.00186 -0.00002 -0.00003 0.00003 47 4YZ -0.00044 -0.02471 0.00006 0.00001 -0.00018 48 5 H 1S -0.15921 -0.21254 0.08892 -0.01238 -0.07427 49 2S -0.13101 -0.17657 -0.00101 -0.01201 -0.06400 50 6 C 1S -0.04393 0.00048 0.00081 0.00618 -0.01165 51 2S 0.08991 -0.00100 0.02038 -0.01968 0.03397 52 2PX 0.16717 -0.00178 0.10721 -0.05776 0.07062 53 2PY -0.13869 0.00161 -0.08941 0.09401 -0.06457 54 2PZ 0.00168 0.00775 0.00161 -0.00084 0.00093 55 3S 0.09305 -0.00077 -0.00499 -0.01268 0.03639 56 3PX 0.05881 -0.00061 -0.00181 -0.04160 0.01514 57 3PY -0.07440 0.00070 -0.03468 0.03638 -0.03567 58 3PZ 0.00095 -0.00458 0.00084 -0.00019 0.00053 59 4XX 0.00770 -0.00009 0.00586 0.00003 0.00408 60 4YY -0.00687 -0.00009 0.00040 -0.00176 -0.00365 61 4ZZ -0.00647 0.00024 -0.00508 0.00366 -0.00315 62 4XY -0.00543 0.00013 -0.01191 0.00374 -0.00268 63 4XZ 0.00013 0.00700 0.00011 -0.00005 0.00006 64 4YZ -0.00009 -0.00884 -0.00003 0.00008 -0.00003 65 7 H 1S -0.02321 -0.01514 -0.02503 0.02356 -0.01464 66 2S -0.05279 -0.03583 -0.03240 0.01777 -0.02881 67 8 H 1S -0.02291 0.01568 -0.02565 0.02340 -0.01465 68 2S -0.05177 0.03698 -0.03260 0.01797 -0.02851 69 9 H 1S 0.01740 -0.00017 0.05190 -0.01289 0.01481 70 2S 0.01896 -0.00015 0.05384 -0.02244 0.01344 71 10 C 1S 0.00000 0.00002 0.01037 -0.00475 -0.00221 72 2S -0.00033 -0.00003 -0.02041 0.00679 0.00202 73 2PX -0.02087 0.00016 -0.06258 0.00934 -0.01314 74 2PY -0.00385 -0.00016 0.05227 -0.00401 0.00908 75 2PZ -0.00016 -0.01902 -0.00066 0.00001 -0.00026 76 3S 0.00616 -0.00017 -0.04386 0.00459 0.00087 77 3PX -0.02292 0.00020 -0.03946 0.00403 -0.01384 78 3PY -0.00198 -0.00022 0.01997 -0.00462 0.00265 79 3PZ -0.00019 -0.01930 -0.00020 0.00008 -0.00016 80 4XX 0.00438 -0.00005 0.00426 -0.00354 0.00208 81 4YY -0.00294 0.00003 -0.00041 0.00157 -0.00129 82 4ZZ -0.00051 0.00001 -0.00247 0.00125 -0.00056 83 4XY -0.00263 0.00004 -0.00575 0.00287 -0.00169 84 4XZ 0.00004 0.00110 0.00008 -0.00002 0.00003 85 4YZ 0.00003 -0.00019 -0.00001 0.00000 0.00002 86 11 H 1S -0.00313 -0.00687 -0.02551 0.00704 -0.00455 87 2S -0.01515 0.00473 -0.02068 0.00747 -0.01033 88 12 H 1S -0.00295 0.00692 -0.02531 0.00711 -0.00437 89 2S -0.01521 -0.00441 -0.02032 0.00763 -0.01025 90 13 O 1S 0.00108 -0.00013 0.03619 0.00857 0.01043 91 2S -0.00138 0.00040 -0.07161 -0.01730 -0.02076 92 2PX 0.01385 -0.00049 0.10738 0.05274 0.02460 93 2PY -0.01975 0.00008 0.05663 -0.02741 -0.00053 94 2PZ -0.00015 -0.04275 -0.00123 0.00012 -0.00219 95 3S -0.01307 0.00046 -0.17709 -0.07818 -0.05015 96 3PX 0.00620 -0.00015 0.06173 0.03321 0.01339 97 3PY -0.01473 -0.00002 0.02041 -0.02927 -0.00611 98 3PZ -0.00010 -0.03438 -0.00097 0.00005 -0.00167 99 4XX 0.00300 -0.00005 0.00723 0.00766 0.00228 100 4YY -0.00170 0.00004 0.00714 -0.00105 0.00103 101 4ZZ 0.00076 0.00005 0.00220 0.00156 0.00089 102 4XY -0.00152 -0.00001 0.00584 0.00212 -0.00008 103 4XZ -0.00001 -0.00273 0.00001 -0.00002 -0.00002 104 4YZ -0.00001 -0.00237 -0.00005 0.00000 -0.00009 105 14 H 1S 0.00449 -0.00028 0.06434 0.02759 0.01133 106 2S 0.01664 -0.00051 0.07316 0.04719 0.02263 41 42 43 44 45 41 3PZ 0.09905 42 4XX -0.00008 0.00168 43 4YY -0.00019 -0.00040 0.00065 44 4ZZ 0.00033 -0.00079 0.00046 0.00105 45 4XY 0.00004 0.00028 -0.00022 0.00000 0.00080 46 4XZ 0.00063 0.00000 0.00000 0.00000 0.00000 47 4YZ -0.01183 0.00000 0.00003 -0.00003 0.00000 48 5 H 1S -0.10279 -0.00897 0.00221 0.00762 0.00025 49 2S -0.08265 -0.00671 0.00289 0.00593 0.00003 50 6 C 1S 0.00014 -0.00255 -0.00181 0.00208 0.00494 51 2S -0.00040 0.00447 0.00214 -0.00485 -0.00897 52 2PX -0.00099 -0.00763 0.00496 -0.00362 -0.00729 53 2PY 0.00078 -0.00724 0.00745 0.00566 0.00304 54 2PZ 0.00639 0.00008 0.00012 -0.00027 -0.00013 55 3S -0.00041 0.00364 0.00262 -0.00481 -0.00948 56 3PX -0.00025 -0.00356 0.00281 -0.00110 -0.00306 57 3PY 0.00037 -0.00361 0.00338 0.00310 0.00171 58 3PZ -0.00131 0.00004 0.00006 -0.00014 -0.00007 59 4XX -0.00005 0.00055 -0.00052 -0.00037 0.00037 60 4YY -0.00003 -0.00048 0.00022 0.00038 -0.00009 61 4ZZ 0.00011 -0.00038 0.00042 0.00028 0.00002 62 4XY 0.00008 0.00048 -0.00008 0.00003 0.00035 63 4XZ 0.00374 -0.00001 0.00000 0.00000 0.00000 64 4YZ -0.00388 0.00000 0.00003 -0.00003 0.00000 65 7 H 1S -0.00529 -0.00214 0.00425 0.00067 -0.00246 66 2S -0.01402 -0.00326 0.00343 0.00217 -0.00027 67 8 H 1S 0.00560 -0.00214 0.00398 0.00093 -0.00236 68 2S 0.01469 -0.00326 0.00313 0.00246 -0.00018 69 9 H 1S -0.00017 -0.00325 0.00087 0.00042 -0.00099 70 2S -0.00014 -0.00406 0.00126 0.00059 -0.00183 71 10 C 1S 0.00002 -0.00232 0.00095 0.00043 -0.00058 72 2S -0.00003 0.00444 -0.00218 -0.00105 0.00121 73 2PX 0.00025 0.01174 -0.00570 -0.00247 0.00122 74 2PY -0.00023 0.00167 -0.00206 -0.00029 -0.00074 75 2PZ -0.02203 -0.00002 0.00002 0.00000 0.00000 76 3S -0.00004 0.00599 -0.00324 -0.00167 0.00298 77 3PX 0.00020 0.00537 -0.00285 -0.00066 0.00151 78 3PY -0.00016 0.00089 -0.00111 -0.00015 0.00012 79 3PZ -0.01569 -0.00001 0.00002 -0.00001 -0.00001 80 4XX -0.00002 0.00013 -0.00007 -0.00017 -0.00038 81 4YY 0.00003 -0.00028 0.00018 0.00016 0.00007 82 4ZZ -0.00001 -0.00014 0.00012 0.00005 0.00012 83 4XY 0.00003 0.00043 -0.00005 -0.00006 0.00008 84 4XZ 0.00078 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00073 0.00000 0.00001 -0.00001 0.00000 86 11 H 1S -0.01040 -0.00011 0.00060 0.00015 0.00081 87 2S -0.00379 -0.00152 0.00134 0.00090 0.00053 88 12 H 1S 0.01039 -0.00011 0.00063 0.00012 0.00081 89 2S 0.00393 -0.00152 0.00142 0.00082 0.00052 90 13 O 1S -0.00021 -0.00110 -0.00073 -0.00023 0.00101 91 2S 0.00043 0.00234 0.00129 0.00047 -0.00245 92 2PX -0.00056 -0.00546 0.00005 0.00086 0.00400 93 2PY -0.00045 0.00309 -0.00201 0.00038 0.00087 94 2PZ -0.06488 0.00008 0.00007 -0.00010 -0.00003 95 3S 0.00096 -0.00091 0.00502 0.00165 -0.00516 96 3PX -0.00026 -0.00243 -0.00030 0.00035 0.00283 97 3PY -0.00021 0.00145 -0.00073 0.00038 0.00076 98 3PZ -0.04899 0.00005 0.00006 -0.00007 -0.00002 99 4XX -0.00004 0.00034 -0.00031 -0.00018 0.00045 100 4YY -0.00003 0.00017 -0.00014 0.00006 0.00009 101 4ZZ 0.00001 -0.00003 -0.00007 -0.00003 -0.00001 102 4XY -0.00002 -0.00049 0.00004 0.00019 0.00008 103 4XZ -0.00143 0.00000 0.00000 0.00000 0.00000 104 4YZ -0.00327 0.00001 0.00000 -0.00001 0.00000 105 14 H 1S -0.00040 -0.00077 -0.00084 0.00032 0.00213 106 2S -0.00053 0.00066 -0.00199 -0.00079 0.00213 46 47 48 49 50 46 4XZ 0.00031 47 4YZ -0.00022 0.00188 48 5 H 1S -0.00116 0.01393 0.21129 49 2S -0.00129 0.01279 0.15646 0.13621 50 6 C 1S -0.00005 0.00005 0.00757 0.00851 2.05047 51 2S 0.00009 -0.00009 -0.01916 -0.01891 -0.05335 52 2PX 0.00005 -0.00012 -0.01470 -0.02214 0.00009 53 2PY -0.00011 0.00010 0.02527 0.05349 -0.00611 54 2PZ -0.00789 0.01043 0.02012 0.04648 0.00004 55 3S 0.00009 -0.00011 -0.02932 -0.01945 -0.17998 56 3PX 0.00002 -0.00007 -0.00780 -0.00504 0.00202 57 3PY -0.00006 0.00006 0.01989 0.02840 -0.00028 58 3PZ -0.00391 0.00517 0.01305 0.02375 -0.00003 59 4XX 0.00000 0.00000 -0.00200 -0.00347 -0.01473 60 4YY -0.00001 0.00003 0.00381 0.00304 -0.01674 61 4ZZ 0.00001 -0.00003 0.00098 0.00251 -0.01837 62 4XY 0.00000 0.00000 -0.00202 0.00054 -0.00038 63 4XZ -0.00002 -0.00026 -0.00325 -0.00199 0.00000 64 4YZ -0.00049 0.00124 0.00622 0.00736 -0.00002 65 7 H 1S -0.00414 0.00678 0.02761 0.05103 -0.05339 66 2S -0.00341 0.00772 0.04693 0.06648 -0.00706 67 8 H 1S 0.00420 -0.00686 -0.01516 -0.01817 -0.05337 68 2S 0.00343 -0.00775 -0.01662 -0.02097 -0.00709 69 9 H 1S 0.00000 -0.00001 0.00358 -0.00436 0.00852 70 2S 0.00001 -0.00002 0.00624 -0.00280 0.01006 71 10 C 1S 0.00000 -0.00001 0.00437 0.00243 0.01077 72 2S -0.00001 0.00002 -0.00881 -0.00632 -0.02002 73 2PX 0.00000 0.00005 -0.01453 -0.01329 -0.05853 74 2PY 0.00000 0.00002 0.00129 -0.01342 -0.02658 75 2PZ -0.00116 -0.00006 0.00612 -0.00845 0.00031 76 3S -0.00003 0.00003 -0.01725 -0.01241 0.00571 77 3PX -0.00001 0.00003 -0.00413 -0.00344 -0.01320 78 3PY 0.00000 0.00002 0.00074 -0.00649 -0.00607 79 3PZ -0.00057 0.00056 0.00825 0.00013 0.00007 80 4XX 0.00000 0.00000 -0.00044 -0.00156 -0.00476 81 4YY 0.00000 0.00001 0.00105 0.00134 0.00038 82 4ZZ 0.00000 -0.00001 0.00001 0.00083 0.00205 83 4XY 0.00000 0.00000 -0.00055 0.00049 -0.00401 84 4XZ -0.00017 0.00020 0.00004 0.00091 0.00005 85 4YZ -0.00009 0.00030 0.00080 0.00209 0.00002 86 11 H 1S -0.00015 -0.00088 -0.00121 -0.00334 0.00696 87 2S 0.00043 -0.00217 -0.00204 -0.00507 0.00842 88 12 H 1S 0.00014 0.00087 -0.00142 0.01479 0.00695 89 2S -0.00044 0.00216 0.01237 0.02667 0.00840 90 13 O 1S 0.00000 0.00001 0.00259 -0.00373 0.00163 91 2S -0.00001 -0.00003 -0.00590 0.00706 -0.00427 92 2PX 0.00003 0.00005 0.00953 -0.00287 0.00687 93 2PY -0.00002 0.00001 0.00548 -0.00729 0.00222 94 2PZ 0.00496 0.00306 0.02681 -0.00860 -0.00013 95 3S 0.00001 -0.00003 -0.00556 0.02201 -0.00516 96 3PX 0.00001 0.00002 0.00654 -0.00167 0.00407 97 3PY -0.00001 0.00001 0.00482 -0.00240 0.00263 98 3PZ 0.00312 0.00202 0.02011 -0.00751 -0.00009 99 4XX 0.00000 0.00000 -0.00048 -0.00147 0.00059 100 4YY 0.00000 0.00000 0.00080 -0.00042 -0.00016 101 4ZZ 0.00000 0.00000 -0.00016 -0.00044 -0.00033 102 4XY 0.00000 0.00000 0.00139 0.00056 0.00027 103 4XZ -0.00009 0.00013 0.00132 0.00083 0.00000 104 4YZ 0.00035 0.00025 0.00169 0.00027 -0.00001 105 14 H 1S 0.00000 0.00003 0.00409 -0.00420 0.00379 106 2S -0.00001 0.00003 -0.00204 -0.01052 0.00311 51 52 53 54 55 51 2S 0.30531 52 2PX -0.00400 0.37735 53 2PY 0.00470 0.00969 0.39167 54 2PZ 0.00001 -0.00007 0.00036 0.41306 55 3S 0.27158 0.02073 0.02784 -0.00006 0.26662 56 3PX -0.00723 0.14854 -0.00260 -0.00023 0.00027 57 3PY 0.00330 -0.00567 0.16535 0.00043 0.00805 58 3PZ 0.00003 0.00021 0.00042 0.19257 0.00015 59 4XX -0.00688 -0.00462 -0.01509 0.00017 -0.00727 60 4YY -0.00302 0.00355 0.00266 0.00046 -0.00144 61 4ZZ 0.00057 0.00233 0.01891 -0.00071 0.00316 62 4XY 0.00092 -0.01479 0.00594 0.00000 0.00040 63 4XZ -0.00001 0.00016 -0.00001 0.00463 0.00000 64 4YZ 0.00005 -0.00001 0.00049 0.02506 0.00007 65 7 H 1S 0.10219 0.02403 0.15675 0.21675 0.10383 66 2S 0.02254 0.01782 0.13050 0.18857 0.02628 67 8 H 1S 0.10214 0.02395 0.15176 -0.22021 0.10361 68 2S 0.02257 0.01793 0.12644 -0.19183 0.02642 69 9 H 1S -0.02006 0.03166 -0.00470 0.00003 -0.02824 70 2S -0.02163 0.06236 -0.00774 0.00006 -0.02296 71 10 C 1S -0.01990 0.05871 0.03154 -0.00036 0.00480 72 2S 0.03313 -0.11644 -0.06287 0.00074 0.00382 73 2PX 0.12225 -0.25250 -0.13320 0.00152 0.09771 74 2PY 0.05696 -0.12661 -0.05470 0.00069 0.03777 75 2PZ -0.00066 0.00144 0.00070 0.00672 -0.00057 76 3S 0.00509 -0.14086 -0.08916 0.00087 -0.02869 77 3PX 0.03782 -0.13040 -0.06378 0.00069 0.02458 78 3PY 0.01808 -0.06325 -0.03430 0.00034 0.00803 79 3PZ -0.00021 0.00070 0.00045 0.00240 -0.00014 80 4XX 0.00833 -0.00134 -0.00869 0.00009 0.00704 81 4YY -0.00184 0.00230 0.00799 0.00006 -0.00137 82 4ZZ -0.00468 0.00649 0.00522 -0.00021 -0.00360 83 4XY 0.00735 -0.00872 0.00404 0.00006 0.00703 84 4XZ -0.00008 0.00010 0.00007 0.00943 -0.00007 85 4YZ -0.00004 0.00006 0.00005 0.00764 -0.00002 86 11 H 1S -0.01884 0.02267 0.02079 -0.02072 -0.01978 87 2S -0.01960 0.03937 0.04707 -0.04696 -0.01422 88 12 H 1S -0.01883 0.02271 0.02126 0.02027 -0.01961 89 2S -0.01957 0.03938 0.04818 0.04592 -0.01401 90 13 O 1S -0.00247 -0.00887 0.00626 -0.00004 -0.01559 91 2S 0.00657 0.01880 -0.01597 0.00004 0.03191 92 2PX -0.01510 -0.02941 0.02132 -0.00020 -0.03419 93 2PY 0.00375 0.00461 -0.00420 -0.00005 -0.06041 94 2PZ 0.00005 0.00045 -0.00036 0.00812 0.00169 95 3S 0.01038 0.05945 -0.02907 0.00032 0.04782 96 3PX -0.01076 -0.02517 0.01091 -0.00025 -0.02077 97 3PY 0.00030 0.00594 -0.00590 0.00002 -0.04436 98 3PZ 0.00003 0.00038 -0.00026 0.00645 0.00125 99 4XX -0.00155 -0.00485 0.00221 -0.00003 -0.00157 100 4YY 0.00037 -0.00007 -0.00055 -0.00001 -0.00359 101 4ZZ 0.00002 -0.00069 -0.00035 -0.00003 0.00055 102 4XY -0.00083 -0.00124 0.00119 -0.00002 -0.00226 103 4XZ 0.00000 0.00002 -0.00001 0.00078 0.00001 104 4YZ 0.00001 0.00003 -0.00002 0.00008 0.00008 105 14 H 1S -0.00640 -0.01613 0.01106 -0.00009 -0.02631 106 2S -0.00539 -0.02288 0.01578 0.00005 -0.01333 56 57 58 59 60 56 3PX 0.07253 57 3PY -0.00335 0.07212 58 3PZ -0.00008 0.00028 0.09045 59 4XX -0.00166 -0.00636 0.00007 0.00145 60 4YY 0.00181 0.00141 0.00021 -0.00021 0.00049 61 4ZZ 0.00060 0.00790 -0.00032 -0.00075 0.00035 62 4XY -0.00520 0.00288 -0.00001 -0.00015 -0.00007 63 4XZ 0.00006 -0.00001 0.00205 0.00000 0.00001 64 4YZ -0.00003 0.00022 0.01189 -0.00001 0.00003 65 7 H 1S 0.00582 0.06671 0.10162 -0.00862 0.00121 66 2S 0.00913 0.05666 0.08817 -0.00635 0.00193 67 8 H 1S 0.00606 0.06429 -0.10300 -0.00862 0.00065 68 2S 0.00933 0.05466 -0.08962 -0.00637 0.00140 69 9 H 1S 0.01269 -0.00477 0.00004 0.00782 -0.00289 70 2S 0.02339 -0.00713 0.00007 0.00508 -0.00190 71 10 C 1S 0.01300 0.00802 -0.00008 -0.00520 0.00058 72 2S -0.03548 -0.02014 0.00023 0.00896 -0.00200 73 2PX -0.10100 -0.04885 0.00047 -0.00008 -0.00211 74 2PY -0.06114 -0.02617 0.00023 0.00896 -0.00709 75 2PZ 0.00074 0.00033 0.00102 -0.00010 -0.00005 76 3S -0.03693 -0.03001 0.00021 0.01080 -0.00260 77 3PX -0.04849 -0.02235 0.00017 0.00045 -0.00087 78 3PY -0.02763 -0.01533 0.00010 0.00478 -0.00337 79 3PZ 0.00032 0.00021 0.00046 -0.00005 -0.00002 80 4XX -0.00087 -0.00383 0.00004 0.00031 -0.00027 81 4YY 0.00088 0.00337 0.00004 -0.00019 0.00008 82 4ZZ 0.00302 0.00233 -0.00009 -0.00040 0.00034 83 4XY -0.00354 0.00209 0.00003 -0.00063 0.00010 84 4XZ 0.00003 0.00003 0.00442 0.00001 0.00001 85 4YZ 0.00002 0.00003 0.00371 0.00000 0.00002 86 11 H 1S 0.01684 0.01177 -0.01086 -0.00068 0.00210 87 2S 0.01982 0.02162 -0.02323 -0.00326 0.00240 88 12 H 1S 0.01676 0.01201 0.01067 -0.00068 0.00230 89 2S 0.01969 0.02217 0.02281 -0.00326 0.00266 90 13 O 1S -0.00949 0.00687 -0.00008 0.00040 -0.00023 91 2S 0.01675 -0.01619 0.00016 -0.00078 0.00068 92 2PX -0.02160 0.01874 -0.00017 0.00246 -0.00182 93 2PY -0.00506 0.01000 -0.00039 -0.00064 0.00157 94 2PZ 0.00152 -0.00013 0.00941 0.00000 0.00001 95 3S 0.06117 -0.02235 0.00018 -0.00203 0.00181 96 3PX -0.01710 0.01005 -0.00015 0.00172 -0.00113 97 3PY 0.00479 0.00678 -0.00030 -0.00018 0.00115 98 3PZ 0.00121 -0.00006 0.00811 0.00000 0.00001 99 4XX -0.00325 0.00082 0.00000 0.00031 -0.00021 100 4YY -0.00198 0.00053 -0.00002 -0.00007 0.00010 101 4ZZ -0.00061 -0.00027 -0.00001 0.00005 -0.00005 102 4XY -0.00040 0.00112 -0.00002 0.00005 -0.00003 103 4XZ 0.00002 0.00000 0.00057 0.00000 0.00000 104 4YZ 0.00006 -0.00001 0.00011 0.00000 0.00000 105 14 H 1S -0.01412 0.00991 -0.00012 0.00111 -0.00059 106 2S -0.02377 0.00809 0.00008 0.00117 -0.00110 61 62 63 64 65 61 4ZZ 0.00112 62 4XY 0.00025 0.00102 63 4XZ -0.00001 -0.00001 0.00039 64 4YZ -0.00003 0.00001 0.00031 0.00188 65 7 H 1S 0.00780 0.00200 0.00261 0.01422 0.21390 66 2S 0.00622 0.00182 0.00249 0.01337 0.16452 67 8 H 1S 0.00836 0.00193 -0.00265 -0.01404 -0.02147 68 2S 0.00676 0.00174 -0.00252 -0.01327 -0.04520 69 9 H 1S -0.00215 -0.00490 0.00005 0.00001 -0.01413 70 2S -0.00152 -0.00655 0.00007 0.00000 -0.01285 71 10 C 1S 0.00229 -0.00406 0.00005 0.00002 0.00850 72 2S -0.00494 0.00745 -0.00008 -0.00004 -0.01968 73 2PX -0.00565 0.01024 -0.00011 -0.00004 -0.02063 74 2PY -0.00478 -0.00411 -0.00006 -0.00005 -0.02148 75 2PZ 0.00019 -0.00006 -0.00966 -0.00684 -0.01695 76 3S -0.00651 0.00818 -0.00009 -0.00006 -0.04136 77 3PX -0.00288 0.00532 -0.00006 -0.00003 -0.01731 78 3PY -0.00275 -0.00189 -0.00003 -0.00003 -0.01659 79 3PZ 0.00009 -0.00003 -0.00468 -0.00299 -0.00767 80 4XX -0.00042 -0.00043 0.00000 0.00000 -0.00104 81 4YY 0.00037 0.00000 0.00001 0.00002 0.00267 82 4ZZ 0.00033 0.00022 -0.00001 -0.00002 0.00124 83 4XY 0.00030 0.00071 0.00000 0.00001 0.00407 84 4XZ -0.00002 0.00000 0.00026 0.00066 0.00522 85 4YZ -0.00002 0.00001 0.00064 0.00093 0.00533 86 11 H 1S 0.00119 0.00366 -0.00546 -0.00525 -0.01478 87 2S 0.00290 0.00199 -0.00496 -0.00662 -0.01716 88 12 H 1S 0.00098 0.00378 0.00537 0.00523 0.02963 89 2S 0.00264 0.00210 0.00491 0.00663 0.05327 90 13 O 1S 0.00029 0.00036 -0.00001 0.00001 0.00050 91 2S -0.00056 -0.00067 0.00002 -0.00003 -0.00168 92 2PX -0.00018 0.00074 -0.00002 0.00004 -0.00139 93 2PY 0.00087 0.00092 0.00000 -0.00001 0.00053 94 2PZ -0.00007 -0.00004 -0.00082 0.00157 0.00765 95 3S -0.00097 -0.00210 0.00005 -0.00004 -0.00112 96 3PX -0.00023 0.00066 -0.00002 0.00001 -0.00258 97 3PY 0.00035 0.00053 0.00001 -0.00001 -0.00123 98 3PZ -0.00006 -0.00003 -0.00072 0.00117 0.00581 99 4XX -0.00001 0.00018 0.00000 0.00000 -0.00026 100 4YY 0.00006 0.00003 0.00000 0.00000 -0.00005 101 4ZZ -0.00003 -0.00001 0.00000 0.00000 -0.00024 102 4XY 0.00001 0.00002 0.00000 0.00000 0.00003 103 4XZ 0.00000 0.00000 -0.00005 0.00010 0.00052 104 4YZ 0.00000 0.00000 -0.00004 0.00008 0.00026 105 14 H 1S 0.00016 0.00074 -0.00001 0.00002 -0.00014 106 2S 0.00033 0.00093 -0.00002 0.00004 0.00126 66 67 68 69 70 66 2S 0.14536 67 8 H 1S -0.04514 0.21394 68 2S -0.04930 0.16488 0.14572 69 9 H 1S -0.01262 -0.01410 -0.01261 0.21165 70 2S -0.01074 -0.01282 -0.01074 0.16327 0.13880 71 10 C 1S 0.00991 0.00851 0.00994 -0.05318 -0.00861 72 2S -0.02060 -0.01971 -0.02066 0.10279 0.02676 73 2PX -0.03856 -0.02063 -0.03872 -0.18880 -0.16445 74 2PY -0.03915 -0.02108 -0.03844 0.18621 0.16075 75 2PZ -0.03691 0.01742 0.03786 -0.00199 -0.00172 76 3S -0.03078 -0.04122 -0.03081 0.08840 0.01619 77 3PX -0.01887 -0.01727 -0.01896 -0.09144 -0.07997 78 3PY -0.02137 -0.01634 -0.02102 0.08529 0.07387 79 3PZ -0.01663 0.00807 0.01714 -0.00093 -0.00081 80 4XX -0.00294 -0.00104 -0.00295 0.00531 0.00563 81 4YY 0.00261 0.00246 0.00239 0.00286 0.00213 82 4ZZ 0.00234 0.00145 0.00258 -0.00716 -0.00659 83 4XY 0.00224 0.00395 0.00214 -0.01442 -0.01238 84 4XZ 0.00483 -0.00531 -0.00489 0.00015 0.00013 85 4YZ 0.00608 -0.00537 -0.00610 -0.00012 -0.00011 86 11 H 1S -0.01733 0.02961 0.04598 -0.02175 -0.04073 87 2S -0.01957 0.05324 0.06467 -0.04243 -0.04290 88 12 H 1S 0.04587 -0.01480 -0.01736 -0.02175 -0.04074 89 2S 0.06453 -0.01717 -0.01961 -0.04246 -0.04294 90 13 O 1S 0.00037 0.00046 0.00035 -0.00218 -0.00385 91 2S -0.00146 -0.00150 -0.00132 0.00436 0.00807 92 2PX -0.00282 -0.00147 -0.00274 -0.00675 -0.01403 93 2PY 0.01367 0.00054 0.01296 0.00383 0.00812 94 2PZ -0.00162 -0.00791 0.00096 0.00007 0.00011 95 3S 0.00317 -0.00116 0.00280 0.01769 0.02541 96 3PX -0.00327 -0.00245 -0.00301 -0.00615 -0.01070 97 3PY 0.00987 -0.00127 0.00922 0.00426 0.00723 98 3PZ -0.00225 -0.00601 0.00176 0.00007 0.00009 99 4XX -0.00040 -0.00025 -0.00037 -0.00129 -0.00206 100 4YY 0.00032 -0.00003 0.00032 0.00006 0.00033 101 4ZZ -0.00047 -0.00020 -0.00041 -0.00035 -0.00043 102 4XY 0.00033 0.00003 0.00032 -0.00028 -0.00048 103 4XZ 0.00038 -0.00053 -0.00039 0.00001 0.00001 104 4YZ 0.00015 -0.00026 -0.00017 0.00000 0.00001 105 14 H 1S 0.00188 -0.00021 0.00174 -0.00368 -0.00636 106 2S -0.00130 0.00101 -0.00137 -0.00819 -0.01233 71 72 73 74 75 71 10 C 1S 2.05063 72 2S -0.05302 0.29945 73 2PX 0.00150 -0.00135 0.38847 74 2PY 0.00059 0.00068 -0.00911 0.39768 75 2PZ -0.00001 -0.00001 0.00012 0.00005 0.40085 76 3S -0.17975 0.28010 0.02637 0.00594 -0.00001 77 3PX -0.00118 -0.00110 0.18514 -0.00687 0.00011 78 3PY 0.00046 -0.00051 -0.00013 0.18613 0.00002 79 3PZ 0.00000 0.00000 0.00002 0.00001 0.18681 80 4XX -0.01683 -0.00370 0.00364 0.01639 -0.00018 81 4YY -0.01812 -0.00085 -0.00705 -0.00031 -0.00045 82 4ZZ -0.01860 0.00010 -0.00283 -0.01905 0.00066 83 4XY 0.00117 -0.00259 0.01743 -0.01043 0.00004 84 4XZ -0.00001 0.00003 -0.00019 0.00004 -0.00573 85 4YZ -0.00001 0.00001 0.00004 -0.00050 -0.02372 86 11 H 1S -0.05278 0.10107 -0.02696 -0.14810 0.21709 87 2S -0.00741 0.02445 -0.02319 -0.12964 0.19201 88 12 H 1S -0.05278 0.10108 -0.02708 -0.15284 -0.21377 89 2S -0.00741 0.02446 -0.02326 -0.13384 -0.18911 90 13 O 1S -0.00077 0.00171 0.00427 0.00029 0.00000 91 2S 0.00153 -0.00356 -0.00740 0.00008 0.00000 92 2PX -0.00326 0.00689 0.01379 0.00289 0.00000 93 2PY 0.00097 -0.00314 -0.00439 0.00175 -0.00001 94 2PZ 0.00000 -0.00006 -0.00011 0.00002 0.00276 95 3S 0.00570 -0.01209 -0.03767 -0.00345 -0.00005 96 3PX -0.00255 0.00542 0.01458 0.00309 0.00001 97 3PY 0.00087 -0.00237 -0.00548 0.00130 -0.00003 98 3PZ 0.00000 -0.00005 -0.00012 0.00001 0.00264 99 4XX -0.00065 0.00122 0.00308 0.00051 0.00000 100 4YY 0.00009 -0.00017 0.00012 0.00018 0.00000 101 4ZZ -0.00013 0.00008 0.00086 0.00019 0.00000 102 4XY -0.00005 0.00003 0.00035 0.00005 0.00000 103 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00005 104 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00027 105 14 H 1S -0.00177 0.00350 0.00815 0.00163 0.00000 106 2S -0.00270 0.00653 0.01444 -0.00153 0.00001 76 77 78 79 80 76 3S 0.28596 77 3PX 0.01767 0.09116 78 3PY 0.00586 0.00019 0.08828 79 3PZ -0.00005 0.00002 -0.00001 0.08739 80 4XX -0.00238 0.00118 0.00765 -0.00009 0.00118 81 4YY -0.00040 -0.00330 -0.00031 -0.00021 -0.00003 82 4ZZ 0.00085 -0.00113 -0.00896 0.00031 -0.00073 83 4XY -0.00209 0.00817 -0.00495 0.00002 -0.00032 84 4XZ 0.00002 -0.00009 0.00002 -0.00270 0.00000 85 4YZ 0.00001 0.00002 -0.00023 -0.01103 -0.00001 86 11 H 1S 0.09221 -0.01188 -0.07011 0.10113 -0.00772 87 2S 0.01761 -0.01021 -0.06159 0.08916 -0.00641 88 12 H 1S 0.09213 -0.01197 -0.07233 -0.09956 -0.00771 89 2S 0.01751 -0.01029 -0.06356 -0.08777 -0.00641 90 13 O 1S 0.00323 0.00287 0.00038 0.00003 -0.00025 91 2S -0.00843 -0.00586 -0.00127 -0.00005 0.00063 92 2PX 0.01734 0.01066 0.00466 0.00004 -0.00133 93 2PY 0.00517 0.00827 -0.00253 0.00002 0.00076 94 2PZ 0.00049 0.00013 0.00034 0.00853 0.00002 95 3S -0.01033 -0.01802 0.00123 -0.00018 0.00165 96 3PX 0.01118 0.00902 0.00339 0.00003 -0.00083 97 3PY 0.00782 0.00610 0.00014 -0.00003 0.00062 98 3PZ 0.00041 0.00010 0.00026 0.00672 0.00001 99 4XX 0.00179 0.00155 0.00029 0.00000 -0.00018 100 4YY -0.00069 0.00030 -0.00040 0.00001 0.00005 101 4ZZ 0.00001 0.00025 0.00009 0.00000 0.00000 102 4XY 0.00091 0.00066 0.00023 0.00000 -0.00005 103 4XZ 0.00001 0.00000 0.00001 0.00013 0.00000 104 4YZ 0.00001 0.00000 0.00001 0.00046 0.00000 105 14 H 1S 0.00928 0.00771 0.00087 0.00003 -0.00063 106 2S 0.00641 0.00674 -0.00190 0.00006 -0.00109 81 82 83 84 85 81 4YY 0.00039 82 4ZZ 0.00027 0.00113 83 4XY -0.00017 0.00038 0.00128 84 4XZ 0.00001 -0.00001 -0.00001 0.00030 85 4YZ 0.00003 -0.00002 0.00001 0.00052 0.00157 86 11 H 1S 0.00063 0.00814 0.00197 -0.00364 -0.01314 87 2S 0.00075 0.00693 0.00266 -0.00387 -0.01222 88 12 H 1S 0.00114 0.00764 0.00205 0.00361 0.01332 89 2S 0.00122 0.00646 0.00275 0.00382 0.01237 90 13 O 1S 0.00008 0.00014 0.00040 0.00000 0.00000 91 2S -0.00028 -0.00027 -0.00088 0.00001 0.00000 92 2PX 0.00044 0.00028 0.00130 -0.00001 0.00000 93 2PY -0.00030 -0.00012 -0.00051 0.00000 0.00000 94 2PZ -0.00001 -0.00002 -0.00001 0.00002 0.00014 95 3S -0.00017 -0.00050 -0.00273 0.00003 0.00000 96 3PX 0.00019 0.00011 0.00099 -0.00001 -0.00001 97 3PY -0.00020 -0.00015 -0.00058 0.00000 0.00000 98 3PZ 0.00000 -0.00001 -0.00001 0.00002 0.00007 99 4XX 0.00002 0.00002 0.00021 0.00000 0.00000 100 4YY -0.00003 0.00000 -0.00002 0.00000 0.00000 101 4ZZ -0.00001 -0.00001 0.00004 0.00000 0.00000 102 4XY 0.00003 0.00001 0.00005 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00001 0.00002 104 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 105 14 H 1S 0.00013 0.00015 0.00068 -0.00001 0.00000 106 2S 0.00014 0.00040 0.00126 -0.00001 0.00001 86 87 88 89 90 86 11 H 1S 0.21180 87 2S 0.16665 0.14678 88 12 H 1S -0.02268 -0.04427 0.21180 89 2S -0.04427 -0.04750 0.16666 0.14680 90 13 O 1S 0.00052 0.00066 0.00052 0.00071 2.07535 91 2S -0.00156 -0.00200 -0.00158 -0.00215 -0.17900 92 2PX 0.00196 0.00176 0.00194 0.00190 0.00636 93 2PY -0.00188 -0.00054 -0.00191 -0.00059 0.03875 94 2PZ 0.00060 -0.00758 -0.00065 0.00756 0.00010 95 3S -0.00198 -0.00115 -0.00189 -0.00127 -0.24143 96 3PX 0.00067 0.00036 0.00061 0.00037 0.00299 97 3PY -0.00132 -0.00042 -0.00131 -0.00045 0.02894 98 3PZ 0.00073 -0.00544 -0.00076 0.00543 0.00007 99 4XX 0.00018 -0.00008 0.00017 -0.00008 -0.02148 100 4YY -0.00018 -0.00006 -0.00019 -0.00006 -0.01227 101 4ZZ -0.00010 -0.00012 -0.00011 -0.00014 -0.01220 102 4XY 0.00005 0.00015 0.00005 0.00015 -0.00174 103 4XZ -0.00004 -0.00019 0.00004 0.00018 0.00002 104 4YZ 0.00012 -0.00027 -0.00012 0.00027 0.00000 105 14 H 1S 0.00080 0.00060 0.00079 0.00065 -0.03153 106 2S 0.00274 0.00145 0.00278 0.00160 0.01657 91 92 93 94 95 91 2S 0.50942 92 2PX -0.00802 0.55288 93 2PY -0.07632 0.01794 0.69951 94 2PZ -0.00026 0.00053 -0.00025 0.77589 95 3S 0.58715 -0.07502 -0.20594 -0.00014 0.76658 96 3PX -0.00835 0.29015 -0.00330 0.00054 -0.04661 97 3PY -0.05910 0.01371 0.45274 -0.00026 -0.12917 98 3PZ -0.00018 0.00061 -0.00033 0.56398 -0.00002 99 4XX 0.01165 0.01777 -0.00417 -0.00007 0.00755 100 4YY -0.00893 0.00362 0.04487 -0.00009 -0.02023 101 4ZZ -0.00922 -0.00046 -0.00814 0.00015 -0.00967 102 4XY 0.00403 0.03468 0.00678 0.00003 0.00077 103 4XZ -0.00004 0.00006 0.00001 0.00172 -0.00004 104 4YZ -0.00001 0.00002 0.00006 0.03815 -0.00002 105 14 H 1S 0.07545 0.27289 0.16601 -0.00010 0.01655 106 2S -0.03827 0.15028 0.04875 -0.00013 -0.09954 96 97 98 99 100 96 3PX 0.15379 97 3PY -0.00155 0.29780 98 3PZ 0.00052 -0.00028 0.41193 99 4XX 0.00982 -0.00361 -0.00004 0.00156 100 4YY 0.00133 0.02836 -0.00007 -0.00012 0.00335 101 4ZZ -0.00002 -0.00535 0.00011 0.00001 -0.00031 102 4XY 0.01776 0.00464 0.00003 0.00111 0.00042 103 4XZ 0.00003 0.00001 0.00156 0.00000 0.00000 104 4YZ 0.00002 0.00003 0.02730 0.00000 0.00000 105 14 H 1S 0.13998 0.10457 -0.00001 0.01093 0.01126 106 2S 0.08023 0.02524 -0.00007 0.00641 0.00487 101 102 103 104 105 101 4ZZ 0.00046 102 4XY -0.00017 0.00241 103 4XZ 0.00000 0.00000 0.00007 104 4YZ 0.00001 0.00000 0.00002 0.00197 105 14 H 1S -0.00374 0.01929 0.00002 0.00001 0.19053 106 2S 0.00060 0.00902 0.00001 0.00000 0.08342 106 106 2S 0.06265 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05247 2 2S -0.01671 0.37535 3 2PX 0.00000 0.00000 0.40332 4 2PY 0.00000 0.00000 0.00000 0.41692 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.27942 6 3S -0.02073 0.17419 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.05250 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.00371 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08162 10 4XX -0.00107 -0.00652 0.00000 0.00000 0.00000 11 4YY -0.00120 -0.00323 0.00000 0.00000 0.00000 12 4ZZ -0.00072 -0.01513 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 O 1S 0.00000 -0.00029 -0.00009 -0.00211 0.00000 17 2S -0.00020 0.00484 0.00166 0.02942 0.00000 18 2PX -0.00006 0.00118 0.00725 0.00835 0.00000 19 2PY -0.00201 0.04697 0.00785 0.09684 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.02948 21 3S 0.00016 -0.02258 -0.00163 0.00525 0.00000 22 3PX -0.00005 0.00031 0.01192 0.00701 0.00000 23 3PY -0.00820 0.06537 0.00524 0.04672 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.05744 25 4XX 0.00002 -0.00056 0.00005 -0.00085 0.00000 26 4YY -0.00090 0.00840 0.00148 0.00918 0.00000 27 4ZZ 0.00001 -0.00053 0.00003 -0.00098 0.00000 28 4XY -0.00008 0.00051 0.00255 0.00101 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00017 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00557 31 3 H 1S 0.00000 -0.00019 -0.00033 -0.00017 0.00011 32 2S 0.00019 -0.00328 -0.00346 -0.00229 -0.00003 33 4 C 1S 0.00000 -0.00023 -0.00099 -0.00022 0.00000 34 2S -0.00022 0.00629 0.01900 0.00399 0.00000 35 2PX -0.00137 0.02892 0.05010 0.01654 0.00000 36 2PY -0.00031 0.00677 0.01698 -0.00049 0.00000 37 2PZ 0.00000 0.00000 0.00000 0.00000 0.00355 38 3S -0.00026 0.00964 0.01747 0.00961 0.00000 39 3PX -0.00089 0.01669 0.01468 0.01397 0.00000 40 3PY -0.00079 0.00976 0.00891 -0.00299 0.00000 41 3PZ 0.00000 0.00000 0.00000 0.00000 0.00357 42 4XX -0.00010 0.00243 0.00159 0.00136 0.00000 43 4YY 0.00000 -0.00028 -0.00072 -0.00008 0.00000 44 4ZZ 0.00000 -0.00033 -0.00060 -0.00014 0.00000 45 4XY -0.00006 0.00117 0.00168 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00069 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 48 5 H 1S 0.00000 -0.00019 -0.00033 -0.00017 0.00010 49 2S 0.00019 -0.00329 -0.00343 -0.00238 -0.00004 50 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 -0.00003 -0.00013 0.00000 0.00000 52 2PX 0.00000 -0.00019 -0.00051 0.00004 0.00000 53 2PY 0.00000 -0.00001 -0.00001 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 55 3S 0.00006 -0.00139 -0.00196 0.00005 0.00000 56 3PX 0.00028 -0.00489 -0.00137 0.00042 0.00000 57 3PY 0.00001 -0.00012 -0.00012 0.00018 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00051 59 4XX 0.00000 0.00002 0.00010 0.00000 0.00000 60 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 66 2S 0.00001 -0.00029 -0.00044 -0.00002 0.00004 67 8 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 68 2S 0.00001 -0.00029 -0.00044 -0.00002 0.00003 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S 0.00000 0.00001 0.00008 0.00000 0.00000 77 3PX 0.00000 0.00004 0.00016 0.00001 0.00000 78 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 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 0.00000 0.00000 0.00000 0.00000 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 O 1S 0.00000 -0.00006 -0.00058 -0.00038 0.00000 91 2S -0.00003 0.00114 0.00981 0.00710 0.00000 92 2PX -0.00030 0.01201 0.01618 0.02258 0.00000 93 2PY -0.00027 0.01222 0.02564 0.01147 0.00000 94 2PZ 0.00000 0.00000 0.00000 0.00000 0.00792 95 3S 0.00058 -0.01617 0.01757 -0.00135 0.00000 96 3PX -0.00204 0.01756 0.00704 0.02454 0.00000 97 3PY -0.00296 0.02607 0.03031 0.00322 0.00000 98 3PZ 0.00000 0.00000 0.00000 0.00000 0.01871 99 4XX -0.00004 0.00051 -0.00176 0.00112 0.00000 100 4YY -0.00014 0.00238 0.00411 0.00048 0.00000 101 4ZZ 0.00000 -0.00028 -0.00039 -0.00005 0.00000 102 4XY -0.00028 0.00251 0.00148 0.00092 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00042 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00148 105 14 H 1S 0.00000 -0.00040 -0.00173 -0.00016 0.00000 106 2S 0.00007 -0.00063 -0.00917 0.00022 0.00000 6 7 8 9 10 6 3S 0.15446 7 3PX 0.00000 0.06631 8 3PY 0.00000 0.00000 0.02404 9 3PZ 0.00000 0.00000 0.00000 0.07443 10 4XX -0.00255 0.00000 0.00000 0.00000 0.00317 11 4YY -0.00419 0.00000 0.00000 0.00000 -0.00074 12 4ZZ -0.00559 0.00000 0.00000 0.00000 0.00037 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 O 1S 0.00093 -0.00001 0.00055 0.00000 0.00002 17 2S -0.01593 -0.00029 -0.01351 0.00000 -0.00092 18 2PX 0.00124 0.02809 0.00063 0.00000 0.00042 19 2PY 0.01803 0.00049 -0.00154 0.00000 -0.00196 20 2PZ 0.00000 0.00000 0.00000 0.02625 0.00000 21 3S -0.05988 -0.00103 -0.02623 0.00000 -0.00286 22 3PX 0.00177 0.06355 0.00148 0.00000 -0.00036 23 3PY 0.03271 0.00078 -0.00035 0.00000 -0.00476 24 3PZ 0.00000 0.00000 0.00000 0.05656 0.00000 25 4XX -0.00011 -0.00010 0.00078 0.00000 0.00005 26 4YY 0.00457 0.00012 -0.00024 0.00000 -0.00029 27 4ZZ -0.00044 0.00006 0.00052 0.00000 0.00002 28 4XY 0.00017 0.00158 -0.00001 0.00000 0.00005 29 4XZ 0.00000 0.00000 0.00000 0.00006 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00193 0.00000 31 3 H 1S -0.00211 -0.00125 -0.00010 -0.00020 -0.00001 32 2S -0.00733 -0.00114 -0.00085 -0.00146 -0.00035 33 4 C 1S 0.00007 0.00097 -0.00020 0.00000 -0.00011 34 2S 0.00514 -0.00023 0.00221 0.00000 0.00205 35 2PX 0.02857 0.00483 0.00780 0.00000 0.00029 36 2PY 0.00652 0.00299 -0.00006 0.00000 0.00163 37 2PZ 0.00000 0.00000 0.00000 0.00145 0.00000 38 3S 0.00110 -0.03290 -0.00012 0.00000 0.00575 39 3PX 0.01895 -0.00082 0.00457 0.00000 0.00168 40 3PY 0.00874 -0.00239 -0.00042 0.00000 0.00146 41 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 42 4XX 0.00262 0.00080 0.00053 0.00000 0.00003 43 4YY -0.00080 0.00004 -0.00014 0.00000 -0.00009 44 4ZZ -0.00106 -0.00056 -0.00012 0.00000 -0.00003 45 4XY 0.00048 0.00018 -0.00017 0.00000 -0.00009 46 4XZ 0.00000 0.00000 0.00000 0.00045 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00010 0.00000 48 5 H 1S -0.00215 -0.00120 -0.00007 -0.00019 -0.00001 49 2S -0.00754 -0.00100 -0.00077 -0.00142 -0.00036 50 6 C 1S 0.00003 0.00012 -0.00001 0.00000 0.00000 51 2S -0.00076 -0.00206 0.00013 0.00000 0.00001 52 2PX -0.00293 -0.00317 0.00106 0.00000 0.00010 53 2PY 0.00006 0.00032 0.00025 0.00000 0.00001 54 2PZ 0.00000 0.00000 0.00000 -0.00028 0.00000 55 3S -0.00434 -0.00669 0.00020 0.00000 0.00011 56 3PX -0.00943 0.00458 0.00156 0.00000 0.00014 57 3PY 0.00002 0.00011 0.00057 0.00000 0.00007 58 3PZ 0.00000 0.00000 0.00000 -0.00140 0.00000 59 4XX 0.00027 0.00043 -0.00005 0.00000 0.00000 60 4YY -0.00006 -0.00006 0.00001 0.00000 0.00000 61 4ZZ -0.00003 -0.00011 0.00001 0.00000 0.00000 62 4XY -0.00003 -0.00004 -0.00004 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S -0.00024 -0.00061 0.00020 -0.00008 0.00000 66 2S -0.00145 -0.00051 0.00070 0.00020 -0.00005 67 8 H 1S -0.00023 -0.00060 0.00020 -0.00008 0.00000 68 2S -0.00135 -0.00056 0.00067 0.00019 -0.00005 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S -0.00005 -0.00006 0.00001 0.00000 0.00000 71 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00002 0.00004 0.00000 0.00000 0.00000 73 2PX 0.00007 0.00013 0.00002 0.00000 0.00000 74 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S 0.00033 0.00099 0.00003 0.00000 0.00000 77 3PX 0.00082 0.00147 0.00012 0.00000 -0.00001 78 3PY -0.00001 0.00004 -0.00005 0.00000 0.00000 79 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 80 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00001 0.00000 -0.00001 0.00000 0.00000 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00001 0.00000 -0.00002 0.00000 0.00000 90 13 O 1S 0.00068 0.00103 0.00006 0.00000 -0.00001 91 2S -0.01148 -0.01247 -0.00389 0.00000 0.00031 92 2PX 0.00608 0.00001 0.00313 0.00000 -0.00117 93 2PY 0.00527 0.00453 0.00082 0.00000 0.00328 94 2PZ 0.00000 0.00000 0.00000 0.01115 0.00000 95 3S -0.04361 -0.03834 -0.00569 0.00000 -0.00187 96 3PX 0.00786 -0.00064 0.00274 0.00000 -0.00138 97 3PY 0.01218 0.00342 0.00845 0.00000 0.00422 98 3PZ 0.00000 0.00000 0.00000 0.02450 0.00000 99 4XX 0.00044 -0.00036 0.00041 0.00000 0.00010 100 4YY 0.00147 0.00194 -0.00104 0.00000 0.00036 101 4ZZ -0.00017 0.00039 0.00044 0.00000 -0.00001 102 4XY 0.00062 0.00000 -0.00005 0.00000 -0.00024 103 4XZ 0.00000 0.00000 0.00000 0.00018 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00075 0.00000 105 14 H 1S -0.00253 0.00052 -0.00212 0.00000 0.00060 106 2S 0.00080 0.00917 -0.00042 0.00000 0.00144 11 12 13 14 15 11 4YY 0.00320 12 4ZZ -0.00017 0.00170 13 4XY 0.00000 0.00000 0.00692 14 4XZ 0.00000 0.00000 0.00000 0.00110 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00329 16 2 O 1S -0.00077 0.00000 -0.00009 0.00000 0.00000 17 2S 0.00838 -0.00055 0.00088 0.00000 0.00000 18 2PX 0.00183 -0.00008 0.00713 0.00000 0.00000 19 2PY 0.00107 -0.00109 0.00274 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00013 0.00674 21 3S 0.01190 -0.00126 0.00047 0.00000 0.00000 22 3PX 0.00164 -0.00025 0.00809 0.00000 0.00000 23 3PY 0.00044 -0.00288 0.00064 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00007 0.00669 25 4XX -0.00012 0.00002 0.00004 0.00000 0.00000 26 4YY -0.00008 -0.00026 0.00016 0.00000 0.00000 27 4ZZ -0.00007 0.00004 -0.00002 0.00000 0.00000 28 4XY 0.00009 -0.00002 0.00047 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 30 4YZ 0.00000 0.00000 0.00000 0.00004 0.00080 31 3 H 1S 0.00003 0.00000 0.00004 0.00005 0.00004 32 2S 0.00052 0.00001 -0.00002 0.00016 0.00020 33 4 C 1S 0.00001 0.00000 -0.00009 0.00000 0.00000 34 2S -0.00051 -0.00009 0.00141 0.00000 0.00000 35 2PX -0.00159 -0.00010 0.00349 0.00000 0.00000 36 2PY -0.00015 -0.00005 0.00000 0.00000 0.00000 37 2PZ 0.00000 0.00000 0.00000 0.00126 0.00039 38 3S -0.00349 0.00023 0.00162 0.00000 0.00000 39 3PX -0.00289 0.00068 0.00073 0.00000 0.00000 40 3PY -0.00102 -0.00007 -0.00044 0.00000 0.00000 41 3PZ 0.00000 0.00000 0.00000 0.00093 0.00011 42 4XX -0.00010 -0.00003 -0.00006 0.00000 0.00000 43 4YY 0.00002 0.00000 0.00000 0.00000 0.00000 44 4ZZ 0.00002 0.00001 0.00000 0.00000 0.00000 45 4XY 0.00000 -0.00002 0.00001 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 -0.00003 -0.00001 47 4YZ 0.00000 0.00000 0.00000 -0.00008 -0.00001 48 5 H 1S 0.00003 0.00000 0.00004 0.00005 0.00003 49 2S 0.00054 0.00001 -0.00002 0.00015 0.00020 50 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00000 0.00003 0.00000 0.00000 0.00000 56 3PX 0.00020 0.00002 0.00021 0.00000 0.00000 57 3PY -0.00001 0.00000 -0.00005 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00004 0.00000 0.00002 -0.00001 0.00001 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00004 0.00000 0.00002 -0.00001 0.00001 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 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 0.00000 0.00000 0.00000 0.00000 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 O 1S -0.00006 0.00000 -0.00027 0.00000 0.00000 91 2S 0.00122 -0.00019 0.00440 0.00000 0.00000 92 2PX 0.00236 -0.00035 0.00419 0.00000 0.00000 93 2PY -0.00124 -0.00024 0.00375 0.00000 0.00000 94 2PZ 0.00000 0.00000 0.00000 0.00179 0.00232 95 3S 0.00552 -0.00102 0.00558 0.00000 0.00000 96 3PX 0.00305 -0.00142 0.00090 0.00000 0.00000 97 3PY -0.00193 -0.00124 0.00080 0.00000 0.00000 98 3PZ 0.00000 0.00000 0.00000 0.00261 0.00371 99 4XX -0.00022 0.00001 -0.00021 0.00000 0.00000 100 4YY -0.00012 -0.00006 0.00009 0.00000 0.00000 101 4ZZ 0.00000 0.00002 -0.00010 0.00000 0.00000 102 4XY 0.00015 -0.00010 0.00014 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00005 104 4YZ 0.00000 0.00000 0.00000 0.00024 0.00012 105 14 H 1S -0.00009 0.00001 -0.00006 0.00000 0.00000 106 2S -0.00102 0.00031 -0.00040 0.00000 0.00000 16 17 18 19 20 16 2 O 1S 2.07860 17 2S -0.04236 0.50079 18 2PX 0.00000 0.00000 0.79122 19 2PY 0.00000 0.00000 0.00000 0.60843 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.59151 21 3S -0.04079 0.45023 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.26459 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.16214 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.19707 25 4XX -0.00039 -0.00579 0.00000 0.00000 0.00000 26 4YY -0.00034 -0.00606 0.00000 0.00000 0.00000 27 4ZZ -0.00045 -0.00402 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00003 0.00011 0.00011 -0.00011 33 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 2S 0.00000 -0.00001 -0.00004 -0.00002 0.00000 35 2PX 0.00000 -0.00003 -0.00012 -0.00007 0.00000 36 2PY 0.00000 -0.00003 -0.00013 -0.00006 0.00000 37 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 38 3S 0.00002 -0.00056 -0.00493 -0.00102 0.00000 39 3PX 0.00001 -0.00066 -0.00355 -0.00228 0.00000 40 3PY 0.00006 -0.00089 -0.00465 0.00012 0.00000 41 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00010 42 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 43 4YY 0.00000 0.00000 0.00001 0.00001 0.00000 44 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4XY 0.00000 0.00000 0.00001 0.00001 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00003 0.00011 0.00011 -0.00011 50 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00001 -0.00013 -0.00070 0.00003 0.00000 56 3PX -0.00003 0.00047 0.00235 -0.00036 0.00000 57 3PY 0.00000 0.00000 0.00019 -0.00002 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00011 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00008 0.00030 -0.00001 0.00011 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00007 0.00027 -0.00001 0.00011 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 78 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 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 0.00000 0.00000 0.00000 0.00000 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 92 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 93 2PY 0.00000 -0.00001 -0.00004 -0.00009 0.00000 94 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 95 3S 0.00000 0.00005 -0.00160 -0.00051 0.00000 96 3PX -0.00001 0.00014 0.00003 -0.00071 0.00000 97 3PY 0.00006 -0.00104 -0.00318 -0.00426 0.00000 98 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00149 99 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 100 4YY 0.00000 0.00000 0.00001 0.00002 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 -0.00001 0.00000 -0.00003 0.00000 106 2S -0.00002 0.00026 0.00280 -0.00050 0.00000 21 22 23 24 25 21 3S 0.76480 22 3PX 0.00000 0.35415 23 3PY 0.00000 0.00000 0.17501 24 3PZ 0.00000 0.00000 0.00000 0.26308 25 4XX -0.00762 0.00000 0.00000 0.00000 0.00055 26 4YY -0.01841 0.00000 0.00000 0.00000 -0.00005 27 4ZZ -0.00472 0.00000 0.00000 0.00000 0.00011 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 H 1S 0.00001 0.00004 0.00002 -0.00004 0.00000 32 2S 0.00008 0.00098 0.00064 -0.00092 0.00000 33 4 C 1S 0.00000 0.00006 0.00001 0.00000 0.00000 34 2S -0.00004 -0.00163 -0.00041 0.00000 0.00000 35 2PX 0.00005 -0.00236 -0.00069 0.00000 0.00000 36 2PY -0.00090 -0.00334 -0.00081 0.00000 0.00001 37 2PZ 0.00000 0.00000 0.00000 -0.00054 0.00000 38 3S -0.00069 -0.02278 -0.00307 0.00000 -0.00005 39 3PX 0.00219 -0.00912 -0.00456 0.00000 -0.00005 40 3PY -0.00409 -0.01662 0.00029 0.00000 -0.00004 41 3PZ 0.00000 0.00000 0.00000 -0.00068 0.00000 42 4XX 0.00001 -0.00008 -0.00006 0.00000 0.00000 43 4YY 0.00000 0.00028 0.00012 0.00000 0.00000 44 4ZZ 0.00002 0.00005 0.00002 0.00000 0.00000 45 4XY -0.00001 0.00012 0.00010 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00005 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00010 0.00000 48 5 H 1S 0.00001 0.00004 0.00003 -0.00003 0.00000 49 2S 0.00010 0.00099 0.00068 -0.00089 0.00000 50 6 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 51 2S -0.00004 -0.00031 -0.00001 0.00000 0.00000 52 2PX -0.00028 -0.00064 -0.00008 0.00000 0.00000 53 2PY -0.00004 -0.00004 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 55 3S -0.00071 -0.00446 0.00026 0.00000 -0.00001 56 3PX 0.00177 0.01023 -0.00159 0.00000 0.00012 57 3PY -0.00025 0.00094 -0.00012 0.00000 0.00002 58 3PZ 0.00000 0.00000 0.00000 -0.00063 0.00000 59 4XX 0.00001 0.00003 -0.00001 0.00000 0.00000 60 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S -0.00004 -0.00008 0.00000 0.00000 0.00000 66 2S 0.00027 0.00197 -0.00004 0.00069 0.00002 67 8 H 1S -0.00004 -0.00008 0.00000 0.00000 0.00000 68 2S 0.00022 0.00182 -0.00004 0.00069 0.00002 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S 0.00002 0.00010 -0.00002 0.00000 0.00000 77 3PX 0.00006 0.00020 -0.00002 0.00000 0.00000 78 3PY 0.00001 0.00006 0.00000 0.00000 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 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 0.00000 0.00000 0.00000 0.00000 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 O 1S -0.00001 0.00004 0.00000 0.00000 0.00000 91 2S 0.00031 -0.00059 -0.00041 0.00000 0.00000 92 2PX 0.00016 0.00005 -0.00028 0.00000 0.00000 93 2PY -0.00216 -0.00225 -0.00508 0.00000 0.00001 94 2PZ 0.00000 0.00000 0.00000 -0.00142 0.00000 95 3S 0.00269 -0.00927 -0.00091 0.00000 0.00003 96 3PX 0.00122 0.00093 -0.00195 0.00000 -0.00001 97 3PY -0.01158 -0.01297 -0.01746 0.00000 0.00025 98 3PZ 0.00000 0.00000 0.00000 -0.01087 0.00000 99 4XX 0.00007 0.00007 -0.00012 0.00000 0.00000 100 4YY -0.00035 0.00007 -0.00010 0.00000 0.00000 101 4ZZ 0.00007 0.00009 -0.00002 0.00000 0.00000 102 4XY 0.00003 0.00000 0.00022 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00004 0.00000 104 4YZ 0.00000 0.00000 0.00000 -0.00008 0.00000 105 14 H 1S -0.00060 0.00022 -0.00114 0.00000 0.00001 106 2S 0.00098 0.01165 -0.00178 0.00000 -0.00001 26 27 28 29 30 26 4YY 0.00339 27 4ZZ -0.00004 0.00031 28 4XY 0.00000 0.00000 0.00173 29 4XZ 0.00000 0.00000 0.00000 0.00008 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00222 31 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00001 0.00000 0.00000 0.00000 -0.00001 33 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 2S -0.00001 0.00000 0.00000 0.00000 0.00000 35 2PX -0.00002 0.00000 0.00002 0.00000 0.00000 36 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 37 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 3S -0.00016 0.00001 -0.00033 0.00000 0.00000 39 3PX -0.00042 0.00001 -0.00017 0.00000 0.00000 40 3PY 0.00014 -0.00003 -0.00014 0.00000 0.00000 41 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 42 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 43 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00001 0.00000 0.00000 0.00000 -0.00001 50 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00001 0.00001 -0.00003 0.00000 0.00000 56 3PX -0.00010 0.00001 0.00006 0.00000 0.00000 57 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00002 0.00000 0.00000 0.00001 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S -0.00001 0.00000 0.00000 0.00001 0.00000 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 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 0.00000 0.00000 0.00000 0.00000 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 3S -0.00009 0.00002 -0.00015 0.00000 0.00000 96 3PX -0.00001 0.00001 -0.00001 0.00000 0.00000 97 3PY -0.00002 0.00007 -0.00019 0.00000 0.00000 98 3PZ 0.00000 0.00000 0.00000 0.00003 -0.00016 99 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00002 0.00000 0.00001 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 106 2S -0.00013 -0.00001 0.00012 0.00000 0.00000 31 32 33 34 35 31 3 H 1S 0.21126 32 2S 0.10296 0.13592 33 4 C 1S -0.00165 -0.00037 2.05153 34 2S 0.02696 0.00840 -0.01171 0.30474 35 2PX 0.00038 0.00025 0.00000 0.00000 0.38478 36 2PY 0.03349 0.02009 0.00000 0.00000 0.00000 37 2PZ 0.06288 0.03815 0.00000 0.00000 0.00000 38 3S 0.03312 -0.00067 -0.03692 0.24514 0.00000 39 3PX 0.00035 0.00038 0.00000 0.00000 0.09896 40 3PY 0.02214 0.02174 0.00000 0.00000 0.00000 41 3PZ 0.04307 0.03945 0.00000 0.00000 0.00000 42 4XX -0.00104 -0.00233 -0.00118 -0.00465 0.00000 43 4YY 0.00039 0.00090 -0.00134 -0.00206 0.00000 44 4ZZ 0.00269 0.00257 -0.00146 0.00047 0.00000 45 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 46 4XZ -0.00003 -0.00001 0.00000 0.00000 0.00000 47 4YZ 0.00381 0.00085 0.00000 0.00000 0.00000 48 5 H 1S -0.00037 -0.00622 -0.00166 0.02699 0.00035 49 2S -0.00621 -0.01775 -0.00037 0.00838 0.00024 50 6 C 1S 0.00000 0.00011 0.00000 -0.00016 -0.00066 51 2S -0.00012 -0.00189 -0.00017 0.00419 0.01290 52 2PX -0.00010 -0.00114 -0.00071 0.01439 0.01867 53 2PY -0.00026 -0.00424 -0.00058 0.01226 0.02719 54 2PZ -0.00012 -0.00205 0.00000 0.00000 0.00000 55 3S -0.00193 -0.00470 0.00024 0.00180 0.01515 56 3PX -0.00068 -0.00095 -0.00052 0.00853 0.00365 57 3PY -0.00271 -0.00869 -0.00079 0.01088 0.01489 58 3PZ -0.00100 -0.00408 0.00000 0.00000 0.00000 59 4XX -0.00001 -0.00027 -0.00003 0.00071 -0.00040 60 4YY 0.00003 0.00027 -0.00001 0.00026 0.00067 61 4ZZ 0.00000 0.00020 0.00000 -0.00026 -0.00036 62 4XY 0.00002 -0.00002 -0.00009 0.00157 0.00150 63 4XZ 0.00001 0.00004 0.00000 0.00000 0.00000 64 4YZ 0.00004 0.00023 0.00000 0.00000 0.00000 65 7 H 1S -0.00001 -0.00059 0.00000 -0.00014 -0.00015 66 2S -0.00054 -0.00329 0.00015 -0.00249 -0.00148 67 8 H 1S 0.00000 0.00040 0.00000 -0.00015 -0.00015 68 2S 0.00037 0.00435 0.00015 -0.00248 -0.00149 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00004 0.00000 0.00010 0.00030 71 10 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 72 2S 0.00000 -0.00016 0.00000 -0.00003 -0.00014 73 2PX -0.00001 -0.00040 0.00000 -0.00017 -0.00050 74 2PY 0.00000 0.00016 0.00000 -0.00001 -0.00001 75 2PZ 0.00000 0.00009 0.00000 0.00000 0.00000 76 3S -0.00026 -0.00124 0.00006 -0.00107 -0.00227 77 3PX -0.00019 -0.00065 0.00015 -0.00249 -0.00384 78 3PY -0.00001 0.00050 0.00001 -0.00008 -0.00002 79 3PZ -0.00014 0.00000 0.00000 0.00000 0.00000 80 4XX 0.00000 -0.00005 0.00000 0.00002 0.00009 81 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 82 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 83 4XY 0.00000 -0.00001 0.00000 0.00000 0.00002 84 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00039 0.00000 0.00000 -0.00001 87 2S 0.00032 0.00368 0.00001 -0.00016 -0.00041 88 12 H 1S 0.00000 -0.00002 0.00000 0.00000 -0.00001 89 2S -0.00001 -0.00029 0.00001 -0.00016 -0.00042 90 13 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 91 2S 0.00000 0.00015 0.00000 -0.00002 -0.00014 92 2PX 0.00000 0.00007 0.00000 -0.00007 -0.00039 93 2PY 0.00000 0.00002 0.00000 0.00000 -0.00002 94 2PZ 0.00000 0.00005 0.00000 0.00000 0.00000 95 3S -0.00004 0.00180 0.00005 -0.00134 -0.00621 96 3PX -0.00016 0.00026 0.00009 -0.00211 -0.00618 97 3PY -0.00002 0.00005 0.00000 -0.00010 -0.00048 98 3PZ -0.00019 0.00035 0.00000 0.00000 0.00000 99 4XX 0.00000 -0.00008 0.00000 0.00004 0.00033 100 4YY 0.00000 -0.00001 0.00000 0.00000 -0.00001 101 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00001 102 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 103 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 106 2S -0.00001 -0.00033 -0.00001 0.00019 0.00094 36 37 38 39 40 36 2PY 0.40305 37 2PZ 0.00000 0.40845 38 3S 0.00000 0.00000 0.40075 39 3PX 0.00000 0.00000 0.00000 0.09732 40 3PY 0.10754 0.00000 0.00000 0.00000 0.09693 41 3PZ 0.00000 0.11286 0.00000 0.00000 0.00000 42 4XX 0.00000 0.00000 -0.00299 0.00000 0.00000 43 4YY 0.00000 0.00000 -0.00269 0.00000 0.00000 44 4ZZ 0.00000 0.00000 0.00066 0.00000 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 H 1S 0.03550 0.06097 0.03322 0.00034 0.02341 49 2S 0.02132 0.03697 -0.00071 0.00037 0.02291 50 6 C 1S -0.00056 0.00000 0.00004 -0.00050 -0.00084 51 2S 0.01144 0.00000 0.00576 0.00739 0.01141 52 2PX 0.02691 0.00000 0.01795 0.00243 0.01460 53 2PY 0.01081 0.00000 0.01339 0.01944 -0.00027 54 2PZ 0.00000 0.00051 0.00000 0.00000 0.00000 55 3S 0.01394 0.00000 -0.00246 0.00555 0.01423 56 3PX 0.01216 0.00000 -0.00079 -0.00446 0.00524 57 3PY -0.00031 0.00000 0.01356 0.01259 -0.00658 58 3PZ 0.00000 -0.00087 0.00000 0.00000 0.00000 59 4XX 0.00146 0.00000 0.00147 -0.00001 0.00134 60 4YY -0.00055 0.00000 0.00010 0.00062 -0.00075 61 4ZZ -0.00037 0.00000 -0.00100 -0.00105 -0.00081 62 4XY 0.00068 0.00000 0.00099 0.00010 0.00001 63 4XZ 0.00000 0.00056 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00064 0.00000 0.00000 0.00000 65 7 H 1S -0.00028 -0.00009 -0.00177 -0.00215 -0.00217 66 2S -0.00454 -0.00157 -0.00827 -0.00356 -0.00939 67 8 H 1S -0.00027 -0.00010 -0.00181 -0.00214 -0.00215 68 2S -0.00440 -0.00169 -0.00832 -0.00361 -0.00918 69 9 H 1S 0.00000 0.00000 0.00009 0.00010 0.00004 70 2S 0.00004 0.00000 0.00147 0.00154 0.00031 71 10 C 1S 0.00000 0.00000 0.00004 0.00008 -0.00001 72 2S 0.00000 0.00000 -0.00089 -0.00087 0.00004 73 2PX -0.00004 0.00000 -0.00334 -0.00126 -0.00030 74 2PY 0.00000 0.00000 -0.00039 -0.00009 0.00022 75 2PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 76 3S 0.00005 0.00000 -0.00624 -0.00128 0.00003 77 3PX -0.00052 0.00000 -0.01098 -0.00162 -0.00106 78 3PY -0.00005 0.00000 -0.00078 -0.00035 0.00035 79 3PZ 0.00000 -0.00053 0.00000 0.00000 0.00000 80 4XX 0.00001 0.00000 0.00025 0.00055 0.00006 81 4YY 0.00000 0.00000 -0.00001 -0.00013 -0.00001 82 4ZZ 0.00000 0.00000 -0.00006 -0.00010 -0.00001 83 4XY 0.00000 0.00000 0.00005 0.00006 -0.00004 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 -0.00037 -0.00034 0.00002 87 2S 0.00005 0.00005 -0.00200 -0.00146 0.00020 88 12 H 1S 0.00000 0.00000 -0.00037 -0.00034 0.00002 89 2S 0.00005 0.00004 -0.00197 -0.00149 0.00022 90 13 O 1S 0.00000 0.00000 0.00015 0.00013 -0.00002 91 2S 0.00000 0.00000 -0.00244 -0.00183 0.00028 92 2PX 0.00001 0.00000 -0.00347 -0.00446 0.00032 93 2PY -0.00001 0.00000 0.00023 -0.00036 -0.00001 94 2PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 95 3S 0.00007 0.00000 -0.02099 -0.02086 0.00170 96 3PX 0.00010 0.00000 -0.01302 -0.01193 0.00081 97 3PY -0.00023 0.00000 0.00055 -0.00177 -0.00066 98 3PZ 0.00000 -0.00061 0.00000 0.00000 0.00000 99 4XX -0.00001 0.00000 0.00060 0.00153 -0.00007 100 4YY 0.00000 0.00000 0.00028 -0.00012 -0.00001 101 4ZZ 0.00000 0.00000 0.00008 0.00018 -0.00001 102 4XY 0.00000 0.00000 -0.00006 -0.00005 0.00000 103 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00030 0.00051 0.00001 106 2S 0.00001 0.00000 0.00357 0.00558 0.00016 41 42 43 44 45 41 3PZ 0.09905 42 4XX 0.00000 0.00168 43 4YY 0.00000 -0.00013 0.00065 44 4ZZ 0.00000 -0.00026 0.00015 0.00105 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00080 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 H 1S 0.04168 -0.00104 0.00053 0.00246 0.00000 49 2S 0.03806 -0.00234 0.00110 0.00236 0.00000 50 6 C 1S 0.00000 -0.00003 -0.00002 0.00000 -0.00008 51 2S 0.00000 0.00066 0.00028 -0.00025 0.00136 52 2PX 0.00000 -0.00091 0.00091 -0.00023 0.00115 53 2PY 0.00000 0.00138 -0.00060 -0.00033 0.00038 54 2PZ 0.00121 0.00000 0.00000 0.00000 0.00000 55 3S 0.00000 0.00091 0.00063 -0.00095 0.00079 56 3PX 0.00000 -0.00087 0.00098 -0.00032 0.00008 57 3PY 0.00000 0.00118 -0.00069 -0.00080 0.00001 58 3PZ -0.00065 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00000 0.00006 -0.00011 -0.00002 -0.00007 60 4YY 0.00000 -0.00011 0.00002 0.00002 0.00001 61 4ZZ 0.00000 -0.00002 0.00002 0.00001 0.00000 62 4XY 0.00000 -0.00009 0.00001 0.00000 0.00007 63 4XZ 0.00039 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00036 0.00000 0.00000 0.00000 0.00000 65 7 H 1S -0.00040 -0.00001 0.00004 0.00000 0.00002 66 2S -0.00232 -0.00026 0.00036 0.00017 0.00001 67 8 H 1S -0.00044 -0.00001 0.00004 0.00000 0.00002 68 2S -0.00254 -0.00026 0.00032 0.00019 0.00001 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 71 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00002 0.00000 0.00000 0.00000 73 2PX 0.00000 0.00013 -0.00001 0.00000 0.00000 74 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PZ -0.00060 0.00000 0.00000 0.00000 0.00000 76 3S 0.00000 0.00035 -0.00008 -0.00004 -0.00002 77 3PX 0.00000 0.00083 -0.00024 -0.00005 -0.00003 78 3PY 0.00000 -0.00002 0.00001 0.00000 0.00000 79 3PZ -0.00223 0.00000 0.00000 0.00000 0.00000 80 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S -0.00017 0.00000 0.00000 0.00000 0.00000 87 2S -0.00025 -0.00005 0.00002 0.00001 0.00000 88 12 H 1S -0.00016 0.00000 0.00000 0.00000 0.00000 89 2S -0.00025 -0.00005 0.00002 0.00001 0.00000 90 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 93 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PZ -0.00115 0.00000 0.00000 0.00000 0.00000 95 3S 0.00000 -0.00004 0.00006 0.00002 0.00004 96 3PX 0.00000 0.00030 0.00001 -0.00001 0.00006 97 3PY 0.00000 0.00003 0.00000 0.00000 0.00002 98 3PZ -0.00565 0.00000 0.00000 0.00000 0.00000 99 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00006 0.00000 0.00000 0.00000 0.00000 104 4YZ -0.00002 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00001 -0.00001 0.00000 0.00000 46 47 48 49 50 46 4XZ 0.00031 47 4YZ 0.00000 0.00188 48 5 H 1S -0.00003 0.00390 0.21129 49 2S -0.00001 0.00087 0.10300 0.13621 50 6 C 1S 0.00000 0.00000 0.00000 0.00011 2.05047 51 2S 0.00000 0.00000 -0.00012 -0.00188 -0.01169 52 2PX 0.00000 0.00000 -0.00010 -0.00115 0.00000 53 2PY 0.00000 0.00000 -0.00027 -0.00436 0.00000 54 2PZ 0.00063 0.00075 -0.00011 -0.00191 0.00000 55 3S 0.00000 0.00000 -0.00195 -0.00478 -0.03316 56 3PX 0.00000 0.00000 -0.00070 -0.00102 0.00000 57 3PY 0.00000 0.00000 -0.00279 -0.00896 0.00000 58 3PZ 0.00041 0.00049 -0.00092 -0.00378 0.00000 59 4XX 0.00000 0.00000 -0.00001 -0.00027 -0.00117 60 4YY 0.00000 0.00000 0.00003 0.00030 -0.00132 61 4ZZ 0.00000 0.00000 0.00000 0.00018 -0.00145 62 4XY 0.00000 0.00000 0.00002 -0.00002 0.00000 63 4XZ 0.00000 -0.00003 0.00001 0.00004 0.00000 64 4YZ -0.00006 -0.00009 0.00004 0.00023 0.00000 65 7 H 1S 0.00002 0.00005 0.00000 0.00040 -0.00170 66 2S 0.00007 0.00025 0.00037 0.00435 -0.00065 67 8 H 1S 0.00002 0.00005 -0.00001 -0.00060 -0.00170 68 2S 0.00007 0.00026 -0.00054 -0.00330 -0.00065 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 -0.00004 0.00013 71 10 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 72 2S 0.00000 0.00000 0.00000 -0.00016 -0.00016 73 2PX 0.00000 0.00000 -0.00001 -0.00039 -0.00101 74 2PY 0.00000 0.00000 0.00000 0.00016 -0.00022 75 2PZ 0.00000 0.00000 0.00000 0.00009 0.00000 76 3S 0.00000 0.00000 -0.00026 -0.00123 0.00027 77 3PX 0.00000 0.00000 -0.00019 -0.00064 -0.00129 78 3PY 0.00000 0.00000 -0.00001 0.00050 -0.00029 79 3PZ 0.00002 0.00000 -0.00013 -0.00001 0.00000 80 4XX 0.00000 0.00000 0.00000 -0.00005 -0.00007 81 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 82 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 83 4XY 0.00000 0.00000 0.00000 -0.00001 -0.00005 84 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 87 2S 0.00000 0.00000 -0.00001 -0.00028 0.00011 88 12 H 1S 0.00000 0.00000 0.00000 0.00039 0.00000 89 2S 0.00000 0.00000 0.00032 0.00365 0.00011 90 13 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 91 2S 0.00000 0.00000 0.00000 0.00015 0.00000 92 2PX 0.00000 0.00000 0.00000 0.00006 0.00000 93 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 94 2PZ 0.00000 0.00000 0.00000 0.00006 0.00000 95 3S 0.00000 0.00000 -0.00004 0.00187 0.00000 96 3PX 0.00000 0.00000 -0.00017 0.00025 0.00000 97 3PY 0.00000 0.00000 -0.00002 0.00006 0.00000 98 3PZ 0.00008 -0.00001 -0.00019 0.00040 0.00000 99 4XX 0.00000 0.00000 0.00000 -0.00008 0.00000 100 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 101 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 106 2S 0.00000 0.00000 0.00000 -0.00032 0.00000 51 52 53 54 55 51 2S 0.30531 52 2PX 0.00000 0.37735 53 2PY 0.00000 0.00000 0.39167 54 2PZ 0.00000 0.00000 0.00000 0.41306 55 3S 0.22060 0.00000 0.00000 0.00000 0.26662 56 3PX 0.00000 0.08463 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.09421 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.10972 0.00000 59 4XX -0.00489 0.00000 0.00000 0.00000 -0.00458 60 4YY -0.00214 0.00000 0.00000 0.00000 -0.00091 61 4ZZ 0.00041 0.00000 0.00000 0.00000 0.00199 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.02757 0.00083 0.03462 0.06264 0.03889 66 2S 0.01067 0.00045 0.02096 0.03962 0.01844 67 8 H 1S 0.02755 0.00083 0.03252 0.06472 0.03880 68 2S 0.01068 0.00045 0.01970 0.04099 0.01853 69 9 H 1S -0.00013 -0.00044 0.00000 0.00000 -0.00189 70 2S -0.00217 -0.00659 -0.00003 0.00000 -0.00567 71 10 C 1S -0.00015 -0.00101 -0.00026 0.00000 0.00023 72 2S 0.00412 0.01994 0.00520 0.00000 0.00108 73 2PX 0.02093 0.04954 0.01684 0.00000 0.01974 74 2PY 0.00471 0.01601 -0.00026 0.00000 0.00368 75 2PZ 0.00000 0.00000 0.00000 0.00044 0.00000 76 3S 0.00144 0.02846 0.00870 0.00000 -0.01416 77 3PX 0.01714 0.01939 0.01039 0.00000 0.01298 78 3PY 0.00396 0.01030 -0.00378 0.00000 0.00205 79 3PZ 0.00000 0.00000 0.00000 0.00045 0.00000 80 4XX 0.00161 0.00030 0.00142 0.00000 0.00193 81 4YY -0.00015 -0.00032 -0.00010 0.00000 -0.00029 82 4ZZ -0.00024 -0.00050 -0.00020 0.00000 -0.00071 83 4XY 0.00088 0.00149 -0.00003 0.00000 0.00046 84 4XZ 0.00000 0.00000 0.00000 0.00091 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00036 0.00000 86 11 H 1S -0.00012 -0.00021 -0.00017 -0.00012 -0.00131 87 2S -0.00194 -0.00287 -0.00291 -0.00203 -0.00348 88 12 H 1S -0.00012 -0.00021 -0.00017 -0.00011 -0.00130 89 2S -0.00194 -0.00287 -0.00302 -0.00192 -0.00343 90 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00002 92 2PX 0.00000 0.00000 0.00000 0.00000 0.00002 93 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 94 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 3S 0.00000 0.00002 0.00000 0.00000 0.00026 96 3PX 0.00001 0.00003 0.00001 0.00000 0.00030 97 3PY 0.00000 0.00000 0.00000 0.00000 -0.00024 98 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00001 0.00000 0.00000 -0.00004 56 57 58 59 60 56 3PX 0.07253 57 3PY 0.00000 0.07212 58 3PZ 0.00000 0.00000 0.09045 59 4XX 0.00000 0.00000 0.00000 0.00145 60 4YY 0.00000 0.00000 0.00000 -0.00007 0.00049 61 4ZZ 0.00000 0.00000 0.00000 -0.00025 0.00012 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00028 0.02075 0.04135 -0.00102 0.00029 66 2S 0.00051 0.01999 0.04070 -0.00222 0.00073 67 8 H 1S 0.00029 0.01940 0.04263 -0.00102 0.00015 68 2S 0.00051 0.01871 0.04208 -0.00223 0.00053 69 9 H 1S -0.00231 -0.00003 0.00000 0.00010 0.00000 70 2S -0.00954 -0.00011 0.00000 0.00062 -0.00012 71 10 C 1S -0.00127 -0.00038 0.00000 -0.00008 0.00000 72 2S 0.01608 0.00441 0.00000 0.00173 -0.00017 73 2PX 0.01502 0.00796 0.00000 -0.00002 -0.00029 74 2PY 0.00996 -0.00288 0.00000 0.00146 -0.00009 75 2PZ 0.00000 0.00000 0.00019 0.00000 0.00000 76 3S 0.01950 0.00765 0.00000 0.00296 -0.00056 77 3PX 0.00349 0.00610 0.00000 0.00015 -0.00033 78 3PY 0.00754 -0.00554 0.00000 0.00112 -0.00038 79 3PZ 0.00000 0.00000 0.00023 0.00000 0.00000 80 4XX 0.00030 0.00090 0.00000 0.00008 -0.00005 81 4YY -0.00033 -0.00038 0.00000 -0.00003 0.00000 82 4ZZ -0.00105 -0.00039 0.00000 -0.00003 0.00001 83 4XY 0.00019 0.00015 0.00000 -0.00015 0.00000 84 4XZ 0.00000 0.00000 0.00056 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00023 0.00000 0.00000 86 11 H 1S -0.00211 -0.00125 -0.00081 0.00000 0.00001 87 2S -0.00559 -0.00518 -0.00388 -0.00030 0.00020 88 12 H 1S -0.00210 -0.00130 -0.00077 0.00000 0.00001 89 2S -0.00556 -0.00539 -0.00369 -0.00030 0.00022 90 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00004 0.00001 0.00000 0.00000 0.00000 92 2PX 0.00006 0.00002 0.00000 0.00000 0.00000 93 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 94 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 3S 0.00111 0.00015 0.00000 0.00000 0.00000 96 3PX 0.00073 0.00018 0.00000 0.00000 0.00000 97 3PY 0.00009 -0.00001 0.00000 0.00000 0.00000 98 3PZ 0.00000 0.00000 0.00004 0.00000 0.00000 99 4XX -0.00003 0.00000 0.00000 0.00000 0.00000 100 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00025 -0.00002 0.00000 0.00000 0.00000 61 62 63 64 65 61 4ZZ 0.00112 62 4XY 0.00000 0.00102 63 4XZ 0.00000 0.00000 0.00039 64 4YZ 0.00000 0.00000 0.00000 0.00188 65 7 H 1S 0.00254 0.00007 0.00011 0.00395 0.21390 66 2S 0.00249 0.00001 0.00003 0.00090 0.10830 67 8 H 1S 0.00278 0.00006 0.00012 0.00385 -0.00045 68 2S 0.00271 0.00001 0.00003 0.00088 -0.00709 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 70 2S -0.00010 0.00003 0.00000 0.00000 -0.00045 71 10 C 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 72 2S -0.00025 0.00089 0.00000 0.00000 -0.00013 73 2PX -0.00044 0.00175 0.00000 0.00000 -0.00021 74 2PY -0.00018 -0.00003 0.00000 0.00000 -0.00019 75 2PZ 0.00000 0.00000 0.00093 0.00032 -0.00010 76 3S -0.00128 0.00054 0.00000 0.00000 -0.00283 77 3PX -0.00100 0.00029 0.00000 0.00000 -0.00219 78 3PY -0.00046 0.00013 0.00000 0.00000 -0.00188 79 3PZ 0.00000 0.00000 0.00059 0.00018 -0.00056 80 4XX -0.00003 -0.00010 0.00000 0.00000 -0.00001 81 4YY 0.00001 0.00000 0.00000 0.00000 0.00002 82 4ZZ 0.00001 0.00001 0.00000 0.00000 0.00000 83 4XY 0.00002 0.00003 0.00000 0.00000 0.00004 84 4XZ 0.00000 0.00000 -0.00004 -0.00006 0.00003 85 4YZ 0.00000 0.00000 -0.00006 -0.00001 0.00003 86 11 H 1S 0.00000 0.00003 0.00003 0.00003 -0.00001 87 2S 0.00021 0.00008 0.00014 0.00016 -0.00056 88 12 H 1S 0.00000 0.00003 0.00003 0.00003 0.00000 89 2S 0.00019 0.00009 0.00014 0.00016 0.00041 90 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 3S 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 2S 0.14536 67 8 H 1S -0.00709 0.21394 68 2S -0.02043 0.10854 0.14572 69 9 H 1S -0.00044 -0.00001 -0.00044 0.21165 70 2S -0.00175 -0.00044 -0.00175 0.10748 0.13880 71 10 C 1S 0.00013 0.00000 0.00013 -0.00170 -0.00079 72 2S -0.00211 -0.00013 -0.00212 0.02778 0.01268 73 2PX -0.00284 -0.00021 -0.00285 0.05035 0.03184 74 2PY -0.00258 -0.00019 -0.00249 0.04665 0.02924 75 2PZ -0.00157 -0.00010 -0.00167 0.00001 0.00000 76 3S -0.00770 -0.00283 -0.00771 0.03314 0.01136 77 3PX -0.00532 -0.00219 -0.00534 0.03429 0.03401 78 3PY -0.00539 -0.00183 -0.00523 0.03005 0.02951 79 3PZ -0.00271 -0.00061 -0.00290 0.00000 0.00000 80 4XX -0.00027 -0.00001 -0.00027 0.00156 0.00221 81 4YY 0.00023 0.00001 0.00021 0.00078 0.00082 82 4ZZ 0.00017 0.00001 0.00019 -0.00083 -0.00230 83 4XY 0.00010 0.00004 0.00009 0.00419 0.00087 84 4XZ 0.00013 0.00003 0.00014 0.00000 0.00000 85 4YZ 0.00015 0.00003 0.00015 0.00000 0.00000 86 11 H 1S -0.00056 0.00000 0.00035 -0.00042 -0.00618 87 2S -0.00306 0.00041 0.00415 -0.00644 -0.01741 88 12 H 1S 0.00035 -0.00001 -0.00056 -0.00042 -0.00618 89 2S 0.00414 -0.00056 -0.00307 -0.00644 -0.01743 90 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 3S 0.00001 0.00000 0.00001 0.00000 0.00000 96 3PX 0.00002 0.00000 0.00002 0.00000 0.00000 97 3PY 0.00004 0.00000 0.00004 0.00000 0.00000 98 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 10 C 1S 2.05063 72 2S -0.01162 0.29945 73 2PX 0.00000 0.00000 0.38847 74 2PY 0.00000 0.00000 0.00000 0.39768 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.40085 76 3S -0.03312 0.22751 0.00000 0.00000 0.00000 77 3PX 0.00000 0.00000 0.10548 0.00000 0.00000 78 3PY 0.00000 0.00000 0.00000 0.10605 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.10644 80 4XX -0.00133 -0.00263 0.00000 0.00000 0.00000 81 4YY -0.00143 -0.00060 0.00000 0.00000 0.00000 82 4ZZ -0.00147 0.00007 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S -0.00167 0.02721 0.00124 0.03072 0.06439 87 2S -0.00068 0.01156 0.00078 0.01957 0.04146 88 12 H 1S -0.00167 0.02722 0.00125 0.03269 0.06241 89 2S -0.00068 0.01157 0.00078 0.02084 0.04019 90 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 3S 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3S 0.28596 77 3PX 0.00000 0.09116 78 3PY 0.00000 0.00000 0.08828 79 3PZ 0.00000 0.00000 0.00000 0.08739 80 4XX -0.00150 0.00000 0.00000 0.00000 0.00118 81 4YY -0.00025 0.00000 0.00000 0.00000 -0.00001 82 4ZZ 0.00053 0.00000 0.00000 0.00000 -0.00024 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.03451 0.00077 0.02050 0.04229 -0.00093 87 2S 0.01235 0.00075 0.02044 0.04231 -0.00224 88 12 H 1S 0.03448 0.00078 0.02181 0.04098 -0.00093 89 2S 0.01228 0.00076 0.02175 0.04100 -0.00224 90 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 96 3PX -0.00001 -0.00002 0.00000 0.00000 0.00000 97 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 4YY 0.00039 82 4ZZ 0.00009 0.00113 83 4XY 0.00000 0.00000 0.00128 84 4XZ 0.00000 0.00000 0.00000 0.00030 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00157 86 11 H 1S 0.00014 0.00274 0.00008 0.00022 0.00353 87 2S 0.00028 0.00279 0.00003 0.00006 0.00079 88 12 H 1S 0.00026 0.00252 0.00009 0.00021 0.00363 89 2S 0.00046 0.00259 0.00003 0.00005 0.00081 90 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 3S 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 11 H 1S 0.21180 87 2S 0.10970 0.14678 88 12 H 1S -0.00044 -0.00672 0.21180 89 2S -0.00672 -0.01927 0.10971 0.14680 90 13 O 1S 0.00000 0.00000 0.00000 0.00000 2.07535 91 2S 0.00000 0.00000 0.00000 0.00000 -0.04183 92 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 3S 0.00000 0.00000 0.00000 0.00000 -0.04039 96 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XX 0.00000 0.00000 0.00000 0.00000 -0.00072 100 4YY 0.00000 0.00000 0.00000 0.00000 -0.00041 101 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00041 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00102 106 2S 0.00000 0.00000 0.00000 0.00000 0.00112 91 92 93 94 95 91 2S 0.50942 92 2PX 0.00000 0.55288 93 2PY 0.00000 0.00000 0.69951 94 2PZ 0.00000 0.00000 0.00000 0.77589 95 3S 0.44837 0.00000 0.00000 0.00000 0.76658 96 3PX 0.00000 0.14552 0.00000 0.00000 0.00000 97 3PY 0.00000 0.00000 0.22706 0.00000 0.00000 98 3PZ 0.00000 0.00000 0.00000 0.28285 0.00000 99 4XX 0.00637 0.00000 0.00000 0.00000 0.00527 100 4YY -0.00488 0.00000 0.00000 0.00000 -0.01414 101 4ZZ -0.00504 0.00000 0.00000 0.00000 -0.00676 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.01784 0.06510 0.02331 0.00000 0.00691 106 2S -0.01430 0.01916 0.00366 0.00000 -0.06722 96 97 98 99 100 96 3PX 0.15379 97 3PY 0.00000 0.29780 98 3PZ 0.00000 0.00000 0.41193 99 4XX 0.00000 0.00000 0.00000 0.00156 100 4YY 0.00000 0.00000 0.00000 -0.00004 0.00335 101 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00010 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.07001 0.03078 0.00000 0.00486 0.00291 106 2S 0.03346 0.00620 0.00000 0.00287 0.00201 101 102 103 104 105 101 4ZZ 0.00046 102 4XY 0.00000 0.00241 103 4XZ 0.00000 0.00000 0.00007 104 4YZ 0.00000 0.00000 0.00000 0.00197 105 14 H 1S -0.00060 0.00560 0.00000 0.00000 0.19053 106 2S 0.00024 0.00049 0.00000 0.00000 0.05491 106 106 2S 0.06265 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.73516 3 2PX 0.70651 4 2PY 0.71994 5 2PZ 0.48978 6 3S 0.28818 7 3PX 0.14332 8 3PY 0.00289 9 3PZ 0.27468 10 4XX -0.00011 11 4YY 0.01729 12 4ZZ -0.02950 13 4XY 0.05315 14 4XZ 0.00843 15 4YZ 0.02465 16 2 O 1S 1.99250 17 2S 0.90434 18 2PX 1.09902 19 2PY 0.92843 20 2PZ 0.84945 21 3S 1.03433 22 3PX 0.65825 23 3PY 0.43446 24 3PZ 0.56635 25 4XX -0.01364 26 4YY -0.00013 27 4ZZ -0.01006 28 4XY 0.00723 29 4XZ 0.00041 30 4YZ 0.01036 31 3 H 1S 0.52243 32 2S 0.30412 33 4 C 1S 1.99213 34 2S 0.68097 35 2PX 0.68977 36 2PY 0.71520 37 2PZ 0.72272 38 3S 0.61313 39 3PX 0.23664 40 3PY 0.30685 41 3PZ 0.36320 42 4XX -0.00221 43 4YY -0.00217 44 4ZZ 0.00540 45 4XY 0.00805 46 4XZ 0.00264 47 4YZ 0.01322 48 5 H 1S 0.52256 49 2S 0.30427 50 6 C 1S 1.99207 51 2S 0.67969 52 2PX 0.68106 53 2PY 0.69977 54 2PZ 0.72735 55 3S 0.59226 56 3PX 0.22771 57 3PY 0.27204 58 3PZ 0.34599 59 4XX -0.00404 60 4YY -0.00288 61 4ZZ 0.00558 62 4XY 0.00954 63 4XZ 0.00349 64 4YZ 0.01366 65 7 H 1S 0.52912 66 2S 0.31756 67 8 H 1S 0.52920 68 2S 0.31810 69 9 H 1S 0.52631 70 2S 0.32413 71 10 C 1S 1.99187 72 2S 0.67645 73 2PX 0.69808 74 2PY 0.71018 75 2PZ 0.71374 76 3S 0.63774 77 3PX 0.30161 78 3PY 0.33880 79 3PZ 0.35206 80 4XX -0.00053 81 4YY -0.00031 82 4ZZ 0.00477 83 4XY 0.00987 84 4XZ 0.00256 85 4YZ 0.01123 86 11 H 1S 0.52681 87 2S 0.33025 88 12 H 1S 0.52681 89 2S 0.33023 90 13 O 1S 1.99238 91 2S 0.90739 92 2PX 0.83948 93 2PY 1.00901 94 2PZ 1.07945 95 3S 0.96770 96 3PX 0.43021 97 3PY 0.59140 98 3PZ 0.72602 99 4XX 0.02242 100 4YY -0.00206 101 4ZZ -0.01200 102 4XY 0.01386 103 4XZ 0.00075 104 4YZ 0.00447 105 14 H 1S 0.46445 106 2S 0.12844 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.318961 0.586679 -0.023226 0.326034 -0.023202 -0.031035 2 O 0.586679 8.022076 0.000940 -0.089139 0.001047 0.005816 3 H -0.023226 0.000940 0.553101 0.355968 -0.030550 -0.033984 4 C 0.326034 -0.089139 0.355968 5.253715 0.355787 0.357769 5 H -0.023202 0.001047 -0.030550 0.355787 0.553490 -0.034134 6 C -0.031035 0.005816 -0.033984 0.357769 -0.034134 4.946013 7 H -0.002508 0.003263 -0.004431 -0.039919 0.005121 0.383780 8 H -0.002458 0.003036 0.005122 -0.040049 -0.004451 0.383914 9 H -0.000097 0.000001 -0.000040 0.003964 -0.000041 -0.028268 10 C 0.004296 0.000428 -0.002325 -0.041471 -0.002289 0.357434 11 H -0.000005 -0.000002 0.004392 -0.004857 -0.000318 -0.033272 12 H -0.000008 -0.000002 -0.000321 -0.004845 0.004354 -0.033185 13 O 0.278558 -0.084638 0.002245 -0.098687 0.002357 0.002768 14 H -0.005547 0.011808 -0.000341 0.011266 -0.000339 -0.000325 7 8 9 10 11 12 1 C -0.002508 -0.002458 -0.000097 0.004296 -0.000005 -0.000008 2 O 0.003263 0.003036 0.000001 0.000428 -0.000002 -0.000002 3 H -0.004431 0.005122 -0.000040 -0.002325 0.004392 -0.000321 4 C -0.039919 -0.040049 0.003964 -0.041471 -0.004857 -0.004845 5 H 0.005121 -0.004451 -0.000041 -0.002289 -0.000318 0.004354 6 C 0.383780 0.383914 -0.028268 0.357434 -0.033272 -0.033185 7 H 0.575864 -0.035058 -0.002646 -0.037567 -0.004183 0.004901 8 H -0.035058 0.576735 -0.002644 -0.037633 0.004912 -0.004194 9 H -0.002646 -0.002644 0.565410 0.375717 -0.030447 -0.030469 10 C -0.037567 -0.037633 0.375717 5.079648 0.375996 0.375935 11 H -0.004183 0.004912 -0.030447 0.375996 0.577984 -0.033144 12 H 0.004901 -0.004194 -0.030469 0.375935 -0.033144 0.578018 13 O 0.000069 0.000065 0.000000 -0.000031 -0.000001 -0.000001 14 H -0.000003 -0.000003 0.000000 0.000002 0.000000 0.000000 13 14 1 C 0.278558 -0.005547 2 O -0.084638 0.011808 3 H 0.002245 -0.000341 4 C -0.098687 0.011266 5 H 0.002357 -0.000339 6 C 0.002768 -0.000325 7 H 0.000069 -0.000003 8 H 0.000065 -0.000003 9 H 0.000000 0.000000 10 C -0.000031 0.000002 11 H -0.000001 0.000000 12 H -0.000001 0.000000 13 O 8.254408 0.213371 14 H 0.213371 0.363005 Mulliken atomic charges: 1 1 C 0.573557 2 O -0.461314 3 H 0.173450 4 C -0.345537 5 H 0.173168 6 C -0.243290 7 H 0.153317 8 H 0.152704 9 H 0.149560 10 C -0.448139 11 H 0.142945 12 H 0.142961 13 O -0.570487 14 H 0.407105 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.573557 2 O -0.461314 3 H 0.000000 4 C 0.001081 5 H 0.000000 6 C 0.062731 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.012674 11 H 0.000000 12 H 0.000000 13 O -0.163382 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.079974 2 O -0.700493 3 H -0.006104 4 C -0.003745 5 H -0.005991 6 C 0.131513 7 H -0.032318 8 H -0.033344 9 H -0.032420 10 C 0.096724 11 H -0.030391 12 H -0.030372 13 O -0.705782 14 H 0.272750 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.079974 2 O -0.700493 3 H 0.000000 4 C -0.015841 5 H 0.000000 6 C 0.065852 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.003540 11 H 0.000000 12 H 0.000000 13 O -0.433032 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 765.2140 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2555 Y= -1.3736 Z= 0.0005 Tot= 1.3972 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.7738 YY= -41.1794 ZZ= -35.5633 XY= -1.4287 XZ= -0.0090 YZ= -0.0148 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3984 YY= -5.0072 ZZ= 0.6089 XY= -1.4287 XZ= -0.0090 YZ= -0.0148 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 41.0476 YYY= -1.7715 ZZZ= 0.0241 XYY= -3.9033 XXY= 0.2376 XXZ= -0.0515 XZZ= 4.8897 YZZ= -0.0235 YYZ= -0.0163 XYZ= -0.0226 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -649.5004 YYYY= -168.1130 ZZZZ= -52.1198 XXXY= -13.5138 XXXZ= -0.1020 YYYX= -4.1699 YYYZ= 0.0861 ZZZX= -0.0473 ZZZY= -0.0370 XXYY= -164.5627 XXZZ= -133.1655 YYZZ= -33.4149 XXYZ= -0.0257 YYXZ= 0.0148 ZZXY= 1.0817 N-N= 2.376150677625D+02 E-N=-1.193668854755D+03 KE= 3.048919790744D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.19407 29.02622 2 (A)--O -19.13854 29.02692 3 (A)--O -10.31950 15.88736 4 (A)--O -10.20132 15.88374 5 (A)--O -10.18677 15.88508 6 (A)--O -10.17877 15.88265 7 (A)--O -1.10262 2.49022 8 (A)--O -1.01254 2.83693 9 (A)--O -0.79963 1.38781 10 (A)--O -0.71983 1.47211 11 (A)--O -0.62686 1.62046 12 (A)--O -0.57435 1.57288 13 (A)--O -0.49123 1.76018 14 (A)--O -0.48333 1.02724 15 (A)--O -0.47715 2.19843 16 (A)--O -0.43385 1.34209 17 (A)--O -0.42027 1.23894 18 (A)--O -0.39684 2.01039 19 (A)--O -0.38213 1.31225 20 (A)--O -0.35529 1.52844 21 (A)--O -0.34606 1.22625 22 (A)--O -0.33598 1.09531 23 (A)--O -0.31682 2.34408 24 (A)--O -0.27424 2.39003 25 (A)--V 0.01196 2.08651 26 (A)--V 0.07704 1.32269 27 (A)--V 0.09086 0.94436 28 (A)--V 0.13396 1.00715 29 (A)--V 0.13905 0.94015 30 (A)--V 0.15403 1.08365 31 (A)--V 0.17499 1.04714 32 (A)--V 0.18535 0.94125 33 (A)--V 0.20055 1.06882 34 (A)--V 0.21923 1.68092 35 (A)--V 0.22708 2.09020 36 (A)--V 0.26355 1.93184 37 (A)--V 0.31513 2.13976 38 (A)--V 0.35558 1.81996 39 (A)--V 0.51808 2.05707 40 (A)--V 0.53093 1.84231 41 (A)--V 0.54503 1.79244 42 (A)--V 0.54636 1.66880 43 (A)--V 0.55854 2.24802 44 (A)--V 0.62054 2.09437 45 (A)--V 0.64684 1.96601 46 (A)--V 0.66646 3.13842 47 (A)--V 0.68404 2.66842 48 (A)--V 0.68759 2.66349 49 (A)--V 0.76626 2.80862 50 (A)--V 0.79347 2.70263 51 (A)--V 0.81530 2.53438 52 (A)--V 0.84265 2.51063 53 (A)--V 0.85998 2.51752 54 (A)--V 0.87844 2.66809 55 (A)--V 0.88274 2.62097 56 (A)--V 0.90531 2.30927 57 (A)--V 0.92224 2.77048 58 (A)--V 0.94026 2.86143 59 (A)--V 0.94597 3.05981 60 (A)--V 0.95516 2.60477 61 (A)--V 0.96664 2.72934 62 (A)--V 0.98321 2.73043 63 (A)--V 1.04765 2.22980 64 (A)--V 1.09185 2.90231 65 (A)--V 1.12076 3.15940 66 (A)--V 1.25634 2.85605 67 (A)--V 1.35971 2.50367 68 (A)--V 1.40269 2.60518 69 (A)--V 1.41729 2.45776 70 (A)--V 1.46802 2.77874 71 (A)--V 1.54380 2.71772 72 (A)--V 1.60500 2.81279 73 (A)--V 1.66490 3.22495 74 (A)--V 1.70161 2.79788 75 (A)--V 1.75747 2.89127 76 (A)--V 1.77894 3.06184 77 (A)--V 1.80198 3.15170 78 (A)--V 1.83513 2.94038 79 (A)--V 1.86420 3.04428 80 (A)--V 1.92649 3.35249 81 (A)--V 1.93990 3.16348 82 (A)--V 1.95553 3.31651 83 (A)--V 1.96738 3.40831 84 (A)--V 2.02996 3.45681 85 (A)--V 2.04733 3.30665 86 (A)--V 2.10253 3.54451 87 (A)--V 2.20557 3.56466 88 (A)--V 2.30422 3.69478 89 (A)--V 2.31799 3.66265 90 (A)--V 2.34865 3.68246 91 (A)--V 2.39787 3.85088 92 (A)--V 2.45744 3.76393 93 (A)--V 2.46860 4.02781 94 (A)--V 2.58618 4.14482 95 (A)--V 2.63379 4.34426 96 (A)--V 2.64823 3.91033 97 (A)--V 2.73124 4.83967 98 (A)--V 2.87507 4.62575 99 (A)--V 2.97786 5.15367 100 (A)--V 3.10427 4.73613 101 (A)--V 3.82528 10.51520 102 (A)--V 4.07318 10.41879 103 (A)--V 4.13074 10.45868 104 (A)--V 4.26385 10.63666 105 (A)--V 4.38999 10.42688 106 (A)--V 4.54916 10.39762 Total kinetic energy from orbitals= 3.048919790744D+02 Exact polarizability: 57.273 -0.090 48.128 -0.025 0.005 37.077 Approx polarizability: 65.098 0.022 76.971 -0.042 0.046 53.433 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175867 -0.000045930 0.000267372 2 8 -0.000037009 -0.000021055 -0.000210088 3 1 -0.000017712 -0.000026064 0.000023935 4 6 -0.000075220 0.000055215 0.000010209 5 1 0.000022470 -0.000002644 0.000023905 6 6 0.000079627 -0.000075862 -0.000032045 7 1 -0.000014312 0.000000457 -0.000007344 8 1 -0.000002535 0.000017124 -0.000006608 9 1 -0.000022083 0.000018900 0.000009634 10 6 -0.000063585 0.000057645 0.000030764 11 1 0.000012909 0.000008164 -0.000009803 12 1 -0.000006991 -0.000012419 -0.000010780 13 8 -0.000122938 0.000090299 -0.000044318 14 1 0.000071512 -0.000063830 -0.000044835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267372 RMS 0.000072701 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000176( 1) -0.000046( 15) 0.000267( 29) 2 O -0.000037( 2) -0.000021( 16) -0.000210( 30) 3 H -0.000018( 3) -0.000026( 17) 0.000024( 31) 4 C -0.000075( 4) 0.000055( 18) 0.000010( 32) 5 H 0.000022( 5) -0.000003( 19) 0.000024( 33) 6 C 0.000080( 6) -0.000076( 20) -0.000032( 34) 7 H -0.000014( 7) 0.000000( 21) -0.000007( 35) 8 H -0.000003( 8) 0.000017( 22) -0.000007( 36) 9 H -0.000022( 9) 0.000019( 23) 0.000010( 37) 10 C -0.000064( 10) 0.000058( 24) 0.000031( 38) 11 H 0.000013( 11) 0.000008( 25) -0.000010( 39) 12 H -0.000007( 12) -0.000012( 26) -0.000011( 40) 13 O -0.000123( 13) 0.000090( 27) -0.000044( 41) 14 H 0.000072( 14) -0.000064( 28) -0.000045( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000267372 RMS 0.000072701 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 24 alpha electrons 24 beta electrons nuclear repulsion energy 237.6150677625 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 237.6150677625 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) = -307.710641047 A.U. after 9 cycles Convg = 0.8191D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 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. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.38D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 47.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19905 -19.14187 -10.32237 -10.20050 -10.18261 Alpha occ. eigenvalues -- -10.17074 -1.10701 -1.01640 -0.79703 -0.71667 Alpha occ. eigenvalues -- -0.62551 -0.57336 -0.49256 -0.48263 -0.48061 Alpha occ. eigenvalues -- -0.43262 -0.41629 -0.39800 -0.37971 -0.35110 Alpha occ. eigenvalues -- -0.34100 -0.33173 -0.32070 -0.27739 Alpha virt. eigenvalues -- 0.00925 0.06916 0.09493 0.13835 0.14293 Alpha virt. eigenvalues -- 0.16031 0.18239 0.19187 0.20340 0.22225 Alpha virt. eigenvalues -- 0.22816 0.26595 0.31448 0.35529 0.52051 Alpha virt. eigenvalues -- 0.52998 0.54687 0.55203 0.56076 0.62259 Alpha virt. eigenvalues -- 0.64970 0.66561 0.68458 0.68992 0.76159 Alpha virt. eigenvalues -- 0.79598 0.81643 0.84343 0.86230 0.88172 Alpha virt. eigenvalues -- 0.88325 0.91027 0.92289 0.94009 0.94622 Alpha virt. eigenvalues -- 0.95879 0.96945 0.98336 1.04883 1.09017 Alpha virt. eigenvalues -- 1.11852 1.25424 1.36112 1.39903 1.42084 Alpha virt. eigenvalues -- 1.47044 1.54082 1.60562 1.66647 1.69804 Alpha virt. eigenvalues -- 1.75624 1.77772 1.79991 1.83480 1.86464 Alpha virt. eigenvalues -- 1.92404 1.94265 1.95773 1.97045 2.03099 Alpha virt. eigenvalues -- 2.04919 2.10371 2.20836 2.30854 2.32136 Alpha virt. eigenvalues -- 2.35244 2.39677 2.45661 2.46718 2.58882 Alpha virt. eigenvalues -- 2.63719 2.64516 2.72788 2.87312 2.97496 Alpha virt. eigenvalues -- 3.10134 3.82043 4.07045 4.13340 4.26659 Alpha virt. eigenvalues -- 4.39224 4.55062 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.325235 0.586704 -0.023753 0.327351 -0.023743 -0.031467 2 O 0.586704 8.023698 0.000953 -0.088927 0.001062 0.005563 3 H -0.023753 0.000953 0.552661 0.355797 -0.030489 -0.033583 4 C 0.327351 -0.088927 0.355797 5.252992 0.355638 0.357528 5 H -0.023743 0.001062 -0.030489 0.355638 0.553076 -0.033740 6 C -0.031467 0.005563 -0.033583 0.357528 -0.033740 4.945782 7 H -0.002629 0.003160 -0.004454 -0.040351 0.005138 0.383769 8 H -0.002570 0.002939 0.005140 -0.040491 -0.004474 0.383896 9 H -0.000100 0.000001 -0.000042 0.003942 -0.000043 -0.027937 10 C 0.004300 0.000414 -0.002151 -0.041542 -0.002115 0.358869 11 H -0.000003 -0.000002 0.004397 -0.005024 -0.000325 -0.033564 12 H -0.000006 -0.000002 -0.000328 -0.005012 0.004359 -0.033478 13 O 0.274429 -0.084860 0.002197 -0.097731 0.002305 0.002730 14 H -0.005368 0.012391 -0.000352 0.011441 -0.000350 -0.000331 7 8 9 10 11 12 1 C -0.002629 -0.002570 -0.000100 0.004300 -0.000003 -0.000006 2 O 0.003160 0.002939 0.000001 0.000414 -0.000002 -0.000002 3 H -0.004454 0.005140 -0.000042 -0.002151 0.004397 -0.000328 4 C -0.040351 -0.040491 0.003942 -0.041542 -0.005024 -0.005012 5 H 0.005138 -0.004474 -0.000043 -0.002115 -0.000325 0.004359 6 C 0.383769 0.383896 -0.027937 0.358869 -0.033564 -0.033478 7 H 0.576774 -0.035264 -0.002649 -0.037185 -0.004190 0.004881 8 H -0.035264 0.577646 -0.002647 -0.037247 0.004893 -0.004200 9 H -0.002649 -0.002647 0.554004 0.377236 -0.029595 -0.029615 10 C -0.037185 -0.037247 0.377236 5.075030 0.376615 0.376556 11 H -0.004190 0.004893 -0.029595 0.376615 0.574573 -0.032863 12 H 0.004881 -0.004200 -0.029615 0.376556 -0.032863 0.574599 13 O 0.000066 0.000062 0.000000 -0.000031 0.000000 -0.000001 14 H -0.000003 -0.000003 0.000000 0.000003 0.000000 0.000000 13 14 1 C 0.274429 -0.005368 2 O -0.084860 0.012391 3 H 0.002197 -0.000352 4 C -0.097731 0.011441 5 H 0.002305 -0.000350 6 C 0.002730 -0.000331 7 H 0.000066 -0.000003 8 H 0.000062 -0.000003 9 H 0.000000 0.000000 10 C -0.000031 0.000003 11 H 0.000000 0.000000 12 H -0.000001 0.000000 13 O 8.261565 0.210665 14 H 0.210665 0.371246 Mulliken atomic charges: 1 1 C 0.571622 2 O -0.463094 3 H 0.174006 4 C -0.345610 5 H 0.173701 6 C -0.244037 7 H 0.152935 8 H 0.152321 9 H 0.157443 10 C -0.448751 11 H 0.145089 12 H 0.145109 13 O -0.571397 14 H 0.400661 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.571622 2 O -0.463094 3 H 0.000000 4 C 0.002097 5 H 0.000000 6 C 0.061220 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.001109 11 H 0.000000 12 H 0.000000 13 O -0.170736 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.078925 2 O -0.702398 3 H -0.005149 4 C -0.004184 5 H -0.005069 6 C 0.132742 7 H -0.032991 8 H -0.033998 9 H -0.024511 10 C 0.093129 11 H -0.027863 12 H -0.027836 13 O -0.704128 14 H 0.263332 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.078925 2 O -0.702398 3 H 0.000000 4 C -0.014403 5 H 0.000000 6 C 0.065753 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.012920 11 H 0.000000 12 H 0.000000 13 O -0.440796 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 765.0487 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5309 Y= -1.3733 Z= 0.0006 Tot= 1.4723 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.5708 YY= -41.1749 ZZ= -35.5484 XY= -1.4062 XZ= -0.0085 YZ= -0.0151 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5272 YY= -5.0768 ZZ= 0.5496 XY= -1.4062 XZ= -0.0085 YZ= -0.0151 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 37.7911 YYY= -1.7827 ZZZ= 0.0250 XYY= -4.2024 XXY= 0.3623 XXZ= -0.0517 XZZ= 4.7344 YZZ= -0.0456 YYZ= -0.0166 XYZ= -0.0221 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -644.7366 YYYY= -168.1125 ZZZZ= -52.0717 XXXY= -13.3846 XXXZ= -0.0936 YYYX= -4.1377 YYYZ= 0.0861 ZZZX= -0.0485 ZZZY= -0.0377 XXYY= -164.3193 XXZZ= -132.9273 YYZZ= -33.3935 XXYZ= -0.0288 YYXZ= 0.0160 ZZXY= 1.1465 N-N= 2.376150677625D+02 E-N=-1.193693537513D+03 KE= 3.048954441851D+02 Exact polarizability: 57.397 -0.056 48.074 -0.026 0.005 37.051 Approx polarizability: 65.253 0.075 76.850 -0.042 0.046 53.410 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002945495 0.000794959 0.000094498 2 8 0.001387357 -0.000313761 -0.000043476 3 1 -0.000023144 -0.000033254 -0.000033545 4 6 0.000389672 0.000318008 -0.000016063 5 1 -0.000038107 -0.000031205 0.000018721 6 6 -0.000430204 0.000107489 -0.000005367 7 1 0.000011743 -0.000020401 0.000031810 8 1 0.000016689 -0.000021187 -0.000029463 9 1 0.000253209 -0.000194159 0.000001799 10 6 0.000014465 -0.000090528 0.000002531 11 1 -0.000055060 0.000091812 -0.000043498 12 1 -0.000053797 0.000092135 0.000042195 13 8 0.002042425 -0.000911348 -0.000018892 14 1 -0.000569754 0.000211439 -0.000001250 ------------------------------------------------------------------- Cartesian Forces: Max 0.002945495 RMS 0.000641965 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 24 alpha electrons 24 beta electrons nuclear repulsion energy 237.6150677625 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 237.6150677625 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) = -307.710260958 A.U. after 9 cycles Convg = 0.8492D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 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. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.22D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 47.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18911 -19.13524 -10.31664 -10.20215 -10.19096 Alpha occ. eigenvalues -- -10.18683 -1.09826 -1.00868 -0.80248 -0.72307 Alpha occ. eigenvalues -- -0.62862 -0.57481 -0.49015 -0.48456 -0.47368 Alpha occ. eigenvalues -- -0.43522 -0.42495 -0.39551 -0.38423 -0.35894 Alpha occ. eigenvalues -- -0.35088 -0.34019 -0.31267 -0.27108 Alpha virt. eigenvalues -- 0.01463 0.08218 0.08886 0.12940 0.13474 Alpha virt. eigenvalues -- 0.14775 0.16796 0.17885 0.19808 0.21592 Alpha virt. eigenvalues -- 0.22566 0.26168 0.31600 0.35587 0.51530 Alpha virt. eigenvalues -- 0.53088 0.54140 0.54308 0.55631 0.61865 Alpha virt. eigenvalues -- 0.64414 0.66645 0.68303 0.68677 0.77063 Alpha virt. eigenvalues -- 0.79090 0.81381 0.84196 0.85726 0.87480 Alpha virt. eigenvalues -- 0.88108 0.90183 0.92140 0.93759 0.94892 Alpha virt. eigenvalues -- 0.95120 0.96186 0.98605 1.04656 1.09365 Alpha virt. eigenvalues -- 1.12305 1.25839 1.35826 1.40635 1.41377 Alpha virt. eigenvalues -- 1.46544 1.54688 1.60431 1.66335 1.70503 Alpha virt. eigenvalues -- 1.75864 1.78017 1.80393 1.83554 1.86386 Alpha virt. eigenvalues -- 1.92854 1.93711 1.95273 1.96525 2.02885 Alpha virt. eigenvalues -- 2.04558 2.10150 2.20263 2.29964 2.31455 Alpha virt. eigenvalues -- 2.34491 2.39920 2.45844 2.47003 2.58342 Alpha virt. eigenvalues -- 2.63052 2.65131 2.73459 2.87707 2.98079 Alpha virt. eigenvalues -- 3.10720 3.83011 4.07584 4.12788 4.26120 Alpha virt. eigenvalues -- 4.38779 4.54777 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.313186 0.586576 -0.022696 0.324364 -0.022657 -0.030593 2 O 0.586576 8.020480 0.000926 -0.089346 0.001032 0.006065 3 H -0.022696 0.000926 0.553557 0.356106 -0.030621 -0.034388 4 C 0.324364 -0.089346 0.356106 5.255085 0.355904 0.357765 5 H -0.022657 0.001032 -0.030621 0.355904 0.553921 -0.034530 6 C -0.030593 0.006065 -0.034388 0.357765 -0.034530 4.946923 7 H -0.002380 0.003370 -0.004414 -0.039495 0.005107 0.383760 8 H -0.002339 0.003136 0.005108 -0.039615 -0.004433 0.383902 9 H -0.000093 0.000002 -0.000038 0.003984 -0.000039 -0.028599 10 C 0.004292 0.000442 -0.002493 -0.041406 -0.002459 0.355623 11 H -0.000008 -0.000002 0.004391 -0.004685 -0.000311 -0.032976 12 H -0.000010 -0.000002 -0.000315 -0.004674 0.004353 -0.032887 13 O 0.282604 -0.084424 0.002294 -0.099611 0.002409 0.002805 14 H -0.005704 0.011246 -0.000330 0.011089 -0.000328 -0.000319 7 8 9 10 11 12 1 C -0.002380 -0.002339 -0.000093 0.004292 -0.000008 -0.000010 2 O 0.003370 0.003136 0.000002 0.000442 -0.000002 -0.000002 3 H -0.004414 0.005108 -0.000038 -0.002493 0.004391 -0.000315 4 C -0.039495 -0.039615 0.003984 -0.041406 -0.004685 -0.004674 5 H 0.005107 -0.004433 -0.000039 -0.002459 -0.000311 0.004353 6 C 0.383760 0.383902 -0.028599 0.355623 -0.032976 -0.032887 7 H 0.574975 -0.034863 -0.002640 -0.037946 -0.004179 0.004922 8 H -0.034863 0.575844 -0.002639 -0.038014 0.004934 -0.004189 9 H -0.002640 -0.002639 0.577077 0.374011 -0.031312 -0.031336 10 C -0.037946 -0.038014 0.374011 5.084873 0.375347 0.375285 11 H -0.004179 0.004934 -0.031312 0.375347 0.581421 -0.033433 12 H 0.004922 -0.004189 -0.031336 0.375285 -0.033433 0.581462 13 O 0.000073 0.000068 0.000000 -0.000030 -0.000001 -0.000001 14 H -0.000003 -0.000004 0.000000 0.000002 0.000000 0.000000 13 14 1 C 0.282604 -0.005704 2 O -0.084424 0.011246 3 H 0.002294 -0.000330 4 C -0.099611 0.011089 5 H 0.002409 -0.000328 6 C 0.002805 -0.000319 7 H 0.000073 -0.000003 8 H 0.000068 -0.000004 9 H 0.000000 0.000000 10 C -0.000030 0.000002 11 H -0.000001 0.000000 12 H -0.000001 0.000000 13 O 8.247410 0.215882 14 H 0.215882 0.355044 Mulliken atomic charges: 1 1 C 0.575457 2 O -0.459502 3 H 0.172912 4 C -0.345464 5 H 0.172652 6 C -0.242552 7 H 0.153715 8 H 0.153104 9 H 0.141623 10 C -0.447526 11 H 0.140813 12 H 0.140825 13 O -0.569479 14 H 0.413423 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.575457 2 O -0.459502 3 H 0.000000 4 C 0.000100 5 H 0.000000 6 C 0.064266 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.024266 11 H 0.000000 12 H 0.000000 13 O -0.156056 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.081087 2 O -0.698680 3 H -0.007009 4 C -0.003425 5 H -0.006861 6 C 0.130228 7 H -0.031596 8 H -0.032642 9 H -0.040356 10 C 0.100275 11 H -0.032881 12 H -0.032871 13 O -0.707178 14 H 0.281908 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.081087 2 O -0.698680 3 H 0.000000 4 C -0.017295 5 H 0.000000 6 C 0.065991 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.005833 11 H 0.000000 12 H 0.000000 13 O -0.425270 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 765.3834 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0193 Y= -1.3741 Z= 0.0004 Tot= 1.3743 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.9819 YY= -41.1839 ZZ= -35.5786 XY= -1.4508 XZ= -0.0094 YZ= -0.0145 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2662 YY= -4.9358 ZZ= 0.6696 XY= -1.4508 XZ= -0.0094 YZ= -0.0145 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 44.2994 YYY= -1.7604 ZZZ= 0.0233 XYY= -3.6030 XXY= 0.1111 XXZ= -0.0513 XZZ= 5.0447 YZZ= -0.0016 YYZ= -0.0160 XYZ= -0.0230 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -654.3719 YYYY= -168.1143 ZZZZ= -52.1688 XXXY= -13.6320 XXXZ= -0.1105 YYYX= -4.2008 YYYZ= 0.0862 ZZZX= -0.0461 ZZZY= -0.0364 XXYY= -164.8115 XXZZ= -133.4075 YYZZ= -33.4367 XXYZ= -0.0225 YYXZ= 0.0135 ZZXY= 1.0171 N-N= 2.376150677625D+02 E-N=-1.193643798493D+03 KE= 3.048885630057D+02 Exact polarizability: 57.168 -0.126 48.183 -0.025 0.005 37.098 Approx polarizability: 64.988 -0.032 77.102 -0.041 0.047 53.459 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002777691 -0.000193467 0.000071140 2 8 -0.001463071 -0.000090685 -0.000039257 3 1 0.000026231 0.000080621 -0.000024277 4 6 -0.000212730 -0.000356664 0.000000149 5 1 0.000012527 0.000085405 0.000002825 6 6 0.000200575 -0.000100100 -0.000004386 7 1 0.000007882 0.000000117 -0.000046473 8 1 0.000007264 0.000000931 0.000048249 9 1 -0.000218362 0.000209986 -0.000002488 10 6 0.000171023 0.000091096 0.000000914 11 1 0.000038181 -0.000109505 0.000077361 12 1 0.000039192 -0.000112224 -0.000074866 13 8 -0.001788423 0.000727806 -0.000007824 14 1 0.000402021 -0.000233317 -0.000001067 ------------------------------------------------------------------- Cartesian Forces: Max 0.002777691 RMS 0.000582763 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 24 alpha electrons 24 beta electrons nuclear repulsion energy 237.6150677625 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 237.6150677625 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) = -307.711455915 A.U. after 9 cycles Convg = 0.8316D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 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. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.18D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 47.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19323 -19.13932 -10.31980 -10.20004 -10.18770 Alpha occ. eigenvalues -- -10.17818 -1.10239 -1.01288 -0.79935 -0.71929 Alpha occ. eigenvalues -- -0.62645 -0.57392 -0.49126 -0.48292 -0.47722 Alpha occ. eigenvalues -- -0.43380 -0.41994 -0.39666 -0.38100 -0.35530 Alpha occ. eigenvalues -- -0.34603 -0.33615 -0.31690 -0.27505 Alpha virt. eigenvalues -- 0.01194 0.07764 0.09169 0.13479 0.13957 Alpha virt. eigenvalues -- 0.15405 0.17443 0.18717 0.20053 0.21959 Alpha virt. eigenvalues -- 0.22743 0.26370 0.31531 0.35514 0.51855 Alpha virt. eigenvalues -- 0.53096 0.54533 0.54623 0.55910 0.62144 Alpha virt. eigenvalues -- 0.64692 0.66574 0.68423 0.68754 0.76775 Alpha virt. eigenvalues -- 0.79420 0.81467 0.84257 0.86004 0.87905 Alpha virt. eigenvalues -- 0.88111 0.90508 0.92438 0.94048 0.94696 Alpha virt. eigenvalues -- 0.95430 0.96728 0.98458 1.04783 1.09077 Alpha virt. eigenvalues -- 1.11896 1.25789 1.35986 1.40265 1.41805 Alpha virt. eigenvalues -- 1.46828 1.54350 1.60480 1.66491 1.70249 Alpha virt. eigenvalues -- 1.75731 1.77863 1.80179 1.83456 1.86418 Alpha virt. eigenvalues -- 1.92660 1.93992 1.95549 1.96759 2.02998 Alpha virt. eigenvalues -- 2.04752 2.10254 2.20652 2.30475 2.31736 Alpha virt. eigenvalues -- 2.34899 2.39864 2.45781 2.46890 2.58611 Alpha virt. eigenvalues -- 2.63381 2.64765 2.73197 2.87491 2.97659 Alpha virt. eigenvalues -- 3.10418 3.82597 4.07279 4.13075 4.26409 Alpha virt. eigenvalues -- 4.38975 4.54949 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.316687 0.584603 -0.022911 0.327099 -0.022878 -0.030855 2 O 0.584603 8.032574 0.000966 -0.089557 0.001071 0.005732 3 H -0.022911 0.000966 0.545034 0.357274 -0.029387 -0.034122 4 C 0.327099 -0.089557 0.357274 5.250979 0.357124 0.357511 5 H -0.022878 0.001071 -0.029387 0.357124 0.545241 -0.034255 6 C -0.030855 0.005732 -0.034122 0.357511 -0.034255 4.948365 7 H -0.002612 0.003369 -0.004410 -0.039956 0.005114 0.382329 8 H -0.002558 0.003136 0.005115 -0.040075 -0.004429 0.382490 9 H -0.000100 0.000001 -0.000037 0.004011 -0.000039 -0.028829 10 C 0.004246 0.000427 -0.002232 -0.041539 -0.002199 0.358094 11 H -0.000001 -0.000002 0.004263 -0.004743 -0.000313 -0.033145 12 H -0.000004 -0.000002 -0.000316 -0.004729 0.004224 -0.033045 13 O 0.282170 -0.084572 0.002110 -0.098175 0.002220 0.002793 14 H -0.005586 0.011613 -0.000336 0.011260 -0.000334 -0.000328 7 8 9 10 11 12 1 C -0.002612 -0.002558 -0.000100 0.004246 -0.000001 -0.000004 2 O 0.003369 0.003136 0.000001 0.000427 -0.000002 -0.000002 3 H -0.004410 0.005115 -0.000037 -0.002232 0.004263 -0.000316 4 C -0.039956 -0.040075 0.004011 -0.041539 -0.004743 -0.004729 5 H 0.005114 -0.004429 -0.000039 -0.002199 -0.000313 0.004224 6 C 0.382329 0.382490 -0.028829 0.358094 -0.033145 -0.033045 7 H 0.584339 -0.036183 -0.002690 -0.037757 -0.004182 0.004905 8 H -0.036183 0.585005 -0.002688 -0.037805 0.004917 -0.004191 9 H -0.002690 -0.002688 0.574145 0.374103 -0.030595 -0.030599 10 C -0.037757 -0.037805 0.374103 5.077939 0.377382 0.377359 11 H -0.004182 0.004917 -0.030595 0.377382 0.570444 -0.032099 12 H 0.004905 -0.004191 -0.030599 0.377359 -0.032099 0.570247 13 O 0.000068 0.000064 0.000000 -0.000030 -0.000001 -0.000001 14 H -0.000003 -0.000003 0.000000 0.000002 0.000000 0.000000 13 14 1 C 0.282170 -0.005586 2 O -0.084572 0.011613 3 H 0.002110 -0.000336 4 C -0.098175 0.011260 5 H 0.002220 -0.000334 6 C 0.002793 -0.000328 7 H 0.000068 -0.000003 8 H 0.000064 -0.000003 9 H 0.000000 0.000000 10 C -0.000030 0.000002 11 H -0.000001 0.000000 12 H -0.000001 0.000000 13 O 8.244866 0.213275 14 H 0.213275 0.364127 Mulliken atomic charges: 1 1 C 0.572700 2 O -0.469361 3 H 0.178991 4 C -0.346485 5 H 0.178840 6 C -0.242736 7 H 0.147669 8 H 0.147205 9 H 0.143316 10 C -0.447991 11 H 0.148075 12 H 0.148252 13 O -0.564787 14 H 0.406313 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.572700 2 O -0.469361 3 H 0.000000 4 C 0.011346 5 H 0.000000 6 C 0.052138 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.008349 11 H 0.000000 12 H 0.000000 13 O -0.158474 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.083663 2 O -0.710986 3 H -0.000879 4 C -0.008962 5 H -0.000669 6 C 0.135736 7 H -0.037389 8 H -0.038316 9 H -0.037269 10 C 0.095209 11 H -0.026032 12 H -0.025888 13 O -0.700339 14 H 0.272122 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.083663 2 O -0.710986 3 H 0.000000 4 C -0.010510 5 H 0.000000 6 C 0.060031 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.006020 11 H 0.000000 12 H 0.000000 13 O -0.428217 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 765.1956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2550 Y= -1.6047 Z= 0.0005 Tot= 1.6249 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.7680 YY= -41.1873 ZZ= -35.5364 XY= -1.3422 XZ= -0.0094 YZ= -0.0144 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3959 YY= -5.0234 ZZ= 0.6275 XY= -1.3422 XZ= -0.0094 YZ= -0.0144 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 41.2211 YYY= -2.4145 ZZZ= 0.0265 XYY= -3.9545 XXY= -0.6551 XXZ= -0.0514 XZZ= 4.8413 YZZ= -0.2334 YYZ= -0.0187 XYZ= -0.0240 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -649.9590 YYYY= -168.1756 ZZZZ= -52.0284 XXXY= -12.2408 XXXZ= -0.1063 YYYX= -4.0613 YYYZ= 0.0877 ZZZX= -0.0507 ZZZY= -0.0366 XXYY= -164.4843 XXZZ= -132.9638 YYZZ= -33.3661 XXYZ= -0.0208 YYXZ= 0.0169 ZZXY= 1.2771 N-N= 2.376150677625D+02 E-N=-1.193677250662D+03 KE= 3.048919466243D+02 Exact polarizability: 57.302 -0.145 48.105 -0.025 0.004 37.026 Approx polarizability: 65.154 -0.067 76.865 -0.042 0.045 53.366 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000213467 -0.002489288 0.000078032 2 8 0.000347586 0.001741599 -0.000039448 3 1 0.000006187 0.000014499 -0.000204303 4 6 0.000278546 0.000002532 -0.000011972 5 1 -0.000009306 0.000024610 0.000188199 6 6 -0.000129930 -0.000191689 -0.000003537 7 1 0.000047275 0.000060062 0.000177929 8 1 0.000048399 0.000053616 -0.000175977 9 1 -0.000125641 0.000084522 -0.000002505 10 6 0.000130666 -0.000203554 0.000000863 11 1 0.000015187 0.000032453 -0.000182781 12 1 0.000016178 0.000039555 0.000185849 13 8 -0.000839624 0.001268068 -0.000009792 14 1 0.000001010 -0.000436986 -0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489288 RMS 0.000542117 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 24 alpha electrons 24 beta electrons nuclear repulsion energy 237.6150677625 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 237.6150677625 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) = -307.709413446 A.U. after 9 cycles Convg = 0.8421D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 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. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.73D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 47.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19492 -19.13779 -10.31920 -10.20260 -10.18586 Alpha occ. eigenvalues -- -10.17938 -1.10288 -1.01220 -0.79993 -0.72039 Alpha occ. eigenvalues -- -0.62729 -0.57479 -0.49126 -0.48377 -0.47710 Alpha occ. eigenvalues -- -0.43394 -0.42061 -0.39699 -0.38327 -0.35529 Alpha occ. eigenvalues -- -0.34609 -0.33580 -0.31672 -0.27343 Alpha virt. eigenvalues -- 0.01196 0.07640 0.08981 0.13308 0.13830 Alpha virt. eigenvalues -- 0.15397 0.17579 0.18337 0.20095 0.21886 Alpha virt. eigenvalues -- 0.22673 0.26341 0.31495 0.35602 0.51759 Alpha virt. eigenvalues -- 0.53089 0.54468 0.54648 0.55799 0.61963 Alpha virt. eigenvalues -- 0.64676 0.66717 0.68387 0.68764 0.76475 Alpha virt. eigenvalues -- 0.79268 0.81585 0.84269 0.85984 0.87777 Alpha virt. eigenvalues -- 0.88451 0.90551 0.92010 0.93995 0.94512 Alpha virt. eigenvalues -- 0.95567 0.96627 0.98200 1.04748 1.09295 Alpha virt. eigenvalues -- 1.12255 1.25480 1.35954 1.40272 1.41653 Alpha virt. eigenvalues -- 1.46776 1.54409 1.60519 1.66488 1.70071 Alpha virt. eigenvalues -- 1.75765 1.77923 1.80216 1.83570 1.86421 Alpha virt. eigenvalues -- 1.92637 1.93988 1.95557 1.96717 2.02993 Alpha virt. eigenvalues -- 2.04712 2.10252 2.20461 2.30367 2.31859 Alpha virt. eigenvalues -- 2.34830 2.39709 2.45706 2.46829 2.58625 Alpha virt. eigenvalues -- 2.63376 2.64882 2.73050 2.87520 2.97915 Alpha virt. eigenvalues -- 3.10436 3.82457 4.07357 4.13073 4.26359 Alpha virt. eigenvalues -- 4.39022 4.54882 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.321472 0.588644 -0.023546 0.324914 -0.023530 -0.031202 2 O 0.588644 8.011660 0.000913 -0.088710 0.001023 0.005892 3 H -0.023546 0.000913 0.561299 0.354575 -0.031736 -0.033839 4 C 0.324914 -0.088710 0.354575 5.256782 0.354359 0.357876 5 H -0.023530 0.001023 -0.031736 0.354359 0.561878 -0.034007 6 C -0.031202 0.005892 -0.033839 0.357876 -0.034007 4.943984 7 H -0.002409 0.003160 -0.004452 -0.039875 0.005128 0.385141 8 H -0.002363 0.002937 0.005129 -0.040016 -0.004473 0.385253 9 H -0.000093 0.000001 -0.000042 0.003917 -0.000044 -0.027714 10 C 0.004345 0.000428 -0.002420 -0.041391 -0.002384 0.356718 11 H -0.000010 -0.000002 0.004524 -0.004975 -0.000323 -0.033395 12 H -0.000012 -0.000002 -0.000327 -0.004965 0.004488 -0.033321 13 O 0.274904 -0.084701 0.002384 -0.099213 0.002498 0.002744 14 H -0.005503 0.012001 -0.000346 0.011273 -0.000343 -0.000322 7 8 9 10 11 12 1 C -0.002409 -0.002363 -0.000093 0.004345 -0.000010 -0.000012 2 O 0.003160 0.002937 0.000001 0.000428 -0.000002 -0.000002 3 H -0.004452 0.005129 -0.000042 -0.002420 0.004524 -0.000327 4 C -0.039875 -0.040016 0.003917 -0.041391 -0.004975 -0.004965 5 H 0.005128 -0.004473 -0.000044 -0.002384 -0.000323 0.004488 6 C 0.385141 0.385253 -0.027714 0.356718 -0.033395 -0.033321 7 H 0.567513 -0.033952 -0.002602 -0.037375 -0.004184 0.004896 8 H -0.033952 0.568582 -0.002600 -0.037457 0.004907 -0.004196 9 H -0.002602 -0.002600 0.556788 0.377236 -0.030297 -0.030336 10 C -0.037375 -0.037457 0.377236 5.081586 0.374544 0.374440 11 H -0.004184 0.004907 -0.030297 0.374544 0.585610 -0.034203 12 H 0.004896 -0.004196 -0.030336 0.374440 -0.034203 0.585880 13 O 0.000071 0.000067 0.000000 -0.000031 0.000000 0.000000 14 H -0.000003 -0.000003 0.000000 0.000002 0.000000 0.000000 13 14 1 C 0.274904 -0.005503 2 O -0.084701 0.012001 3 H 0.002384 -0.000346 4 C -0.099213 0.011273 5 H 0.002498 -0.000343 6 C 0.002744 -0.000322 7 H 0.000071 -0.000003 8 H 0.000067 -0.000003 9 H 0.000000 0.000000 10 C -0.000031 0.000002 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 O 8.263987 0.213461 14 H 0.213461 0.361883 Mulliken atomic charges: 1 1 C 0.574389 2 O -0.453245 3 H 0.167882 4 C -0.344552 5 H 0.167467 6 C -0.243808 7 H 0.158944 8 H 0.158184 9 H 0.155784 10 C -0.448242 11 H 0.137805 12 H 0.137658 13 O -0.576168 14 H 0.407901 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.574389 2 O -0.453245 3 H 0.000000 4 C -0.009203 5 H 0.000000 6 C 0.073320 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.016995 11 H 0.000000 12 H 0.000000 13 O -0.168267 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.076444 2 O -0.690100 3 H -0.011346 4 C 0.001464 5 H -0.011330 6 C 0.127255 7 H -0.027244 8 H -0.028368 9 H -0.027537 10 C 0.098207 11 H -0.034737 12 H -0.034846 13 O -0.711250 14 H 0.273389 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.076444 2 O -0.690100 3 H 0.000000 4 C -0.021212 5 H 0.000000 6 C 0.071643 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.001087 11 H 0.000000 12 H 0.000000 13 O -0.437862 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 765.2342 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2558 Y= -1.1424 Z= 0.0005 Tot= 1.1707 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.7799 YY= -41.1727 ZZ= -35.5912 XY= -1.5152 XZ= -0.0085 YZ= -0.0152 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4013 YY= -4.9914 ZZ= 0.5901 XY= -1.5152 XZ= -0.0085 YZ= -0.0152 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 40.8783 YYY= -1.1280 ZZZ= 0.0218 XYY= -3.8503 XXY= 1.1297 XXZ= -0.0515 XZZ= 4.9392 YZZ= 0.1868 YYZ= -0.0140 XYZ= -0.0211 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -649.0561 YYYY= -168.0574 ZZZZ= -52.2148 XXXY= -14.7853 XXXZ= -0.0979 YYYX= -4.2784 YYYZ= 0.0844 ZZZX= -0.0439 ZZZY= -0.0375 XXYY= -164.6457 XXZZ= -133.3702 YYZZ= -33.4664 XXYZ= -0.0306 YYXZ= 0.0127 ZZXY= 0.8860 N-N= 2.376150677625D+02 E-N=-1.193660169028D+03 KE= 3.048919699036D+02 Exact polarizability: 57.232 -0.037 48.151 -0.025 0.006 37.124 Approx polarizability: 65.046 0.111 77.081 -0.041 0.047 53.504 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000397429 0.003074591 0.000087485 2 8 -0.000423328 -0.002118067 -0.000043317 3 1 -0.000002668 0.000019049 0.000148535 4 6 -0.000090017 -0.000017223 -0.000003709 5 1 -0.000015942 0.000015469 -0.000168969 6 6 -0.000102641 0.000175334 -0.000006317 7 1 -0.000028664 -0.000065689 -0.000189866 8 1 -0.000025365 -0.000059610 0.000192188 9 1 0.000182761 -0.000067647 0.000001864 10 6 0.000056652 0.000221963 0.000002746 11 1 -0.000030144 -0.000060607 0.000215851 12 1 -0.000028882 -0.000070457 -0.000217923 13 8 0.001113473 -0.001448028 -0.000016816 14 1 -0.000207806 0.000400922 -0.000001752 ------------------------------------------------------------------- Cartesian Forces: Max 0.003074591 RMS 0.000658376 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 24 alpha electrons 24 beta electrons nuclear repulsion energy 237.6150677625 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 237.6150677625 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) = -307.710414574 A.U. after 8 cycles Convg = 0.5725D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 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. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.51D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 47.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19407 -19.13855 -10.31951 -10.20134 -10.18677 Alpha occ. eigenvalues -- -10.17878 -1.10262 -1.01255 -0.79964 -0.71984 Alpha occ. eigenvalues -- -0.62686 -0.57436 -0.49124 -0.48334 -0.47716 Alpha occ. eigenvalues -- -0.43386 -0.42028 -0.39685 -0.38214 -0.35529 Alpha occ. eigenvalues -- -0.34606 -0.33598 -0.31682 -0.27425 Alpha virt. eigenvalues -- 0.01194 0.07704 0.09076 0.13387 0.13916 Alpha virt. eigenvalues -- 0.15387 0.17488 0.18550 0.20070 0.21923 Alpha virt. eigenvalues -- 0.22709 0.26355 0.31512 0.35558 0.51804 Alpha virt. eigenvalues -- 0.53097 0.54496 0.54641 0.55854 0.62052 Alpha virt. eigenvalues -- 0.64685 0.66646 0.68403 0.68758 0.76626 Alpha virt. eigenvalues -- 0.79346 0.81529 0.84264 0.85995 0.87830 Alpha virt. eigenvalues -- 0.88285 0.90529 0.92222 0.94022 0.94583 Alpha virt. eigenvalues -- 0.95537 0.96669 0.98320 1.04768 1.09183 Alpha virt. eigenvalues -- 1.12075 1.25634 1.35970 1.40268 1.41729 Alpha virt. eigenvalues -- 1.46802 1.54380 1.60500 1.66490 1.70161 Alpha virt. eigenvalues -- 1.75747 1.77893 1.80197 1.83511 1.86420 Alpha virt. eigenvalues -- 1.92649 1.93989 1.95553 1.96738 2.02995 Alpha virt. eigenvalues -- 2.04732 2.10253 2.20556 2.30421 2.31799 Alpha virt. eigenvalues -- 2.34864 2.39787 2.45743 2.46859 2.58618 Alpha virt. eigenvalues -- 2.63379 2.64823 2.73124 2.87506 2.97785 Alpha virt. eigenvalues -- 3.10426 3.82528 4.07317 4.13074 4.26384 Alpha virt. eigenvalues -- 4.38999 4.54915 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.319021 0.586646 -0.023522 0.326019 -0.022918 -0.031039 2 O 0.586646 8.022115 0.000990 -0.089138 0.000998 0.005815 3 H -0.023522 0.000990 0.562852 0.354347 -0.030556 -0.034808 4 C 0.326019 -0.089138 0.354347 5.253819 0.357275 0.357785 5 H -0.022918 0.000998 -0.030556 0.357275 0.544048 -0.033317 6 C -0.031039 0.005815 -0.034808 0.357785 -0.033317 4.946056 7 H -0.002458 0.003299 -0.004504 -0.040682 0.005123 0.382429 8 H -0.002505 0.002999 0.005120 -0.039294 -0.004378 0.385189 9 H -0.000097 0.000001 -0.000044 0.003963 -0.000037 -0.028264 10 C 0.004296 0.000428 -0.002318 -0.041466 -0.002300 0.357439 11 H -0.000004 -0.000002 0.004499 -0.004975 -0.000320 -0.033856 12 H -0.000009 -0.000002 -0.000320 -0.004733 0.004252 -0.032608 13 O 0.278548 -0.084633 0.002234 -0.098682 0.002369 0.002767 14 H -0.005547 0.011806 -0.000348 0.011265 -0.000332 -0.000325 7 8 9 10 11 12 1 C -0.002458 -0.002505 -0.000097 0.004296 -0.000004 -0.000009 2 O 0.003299 0.002999 0.000001 0.000428 -0.000002 -0.000002 3 H -0.004504 0.005120 -0.000044 -0.002318 0.004499 -0.000320 4 C -0.040682 -0.039294 0.003963 -0.041466 -0.004975 -0.004733 5 H 0.005123 -0.004378 -0.000037 -0.002300 -0.000320 0.004252 6 C 0.382429 0.385189 -0.028264 0.357439 -0.033856 -0.032608 7 H 0.585831 -0.035040 -0.002612 -0.038327 -0.004254 0.004894 8 H -0.035040 0.566716 -0.002676 -0.036878 0.004919 -0.004124 9 H -0.002612 -0.002676 0.565307 0.375742 -0.031230 -0.029690 10 C -0.038327 -0.036878 0.375742 5.079768 0.374056 0.377709 11 H -0.004254 0.004919 -0.031230 0.374056 0.588810 -0.033152 12 H 0.004894 -0.004124 -0.029690 0.377709 -0.033152 0.567535 13 O 0.000071 0.000064 0.000000 -0.000031 -0.000001 -0.000001 14 H -0.000003 -0.000003 0.000000 0.000002 0.000000 0.000000 13 14 1 C 0.278548 -0.005547 2 O -0.084633 0.011806 3 H 0.002234 -0.000348 4 C -0.098682 0.011265 5 H 0.002369 -0.000332 6 C 0.002767 -0.000325 7 H 0.000071 -0.000003 8 H 0.000064 -0.000003 9 H 0.000000 0.000000 10 C -0.000031 0.000002 11 H -0.000001 0.000000 12 H -0.000001 0.000000 13 O 8.254383 0.213376 14 H 0.213376 0.362990 Mulliken atomic charges: 1 1 C 0.573569 2 O -0.461322 3 H 0.166379 4 C -0.345504 5 H 0.180092 6 C -0.243264 7 H 0.146232 8 H 0.159891 9 H 0.149636 10 C -0.448119 11 H 0.135510 12 H 0.150248 13 O -0.570466 14 H 0.407117 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.573569 2 O -0.461322 3 H 0.000000 4 C 0.000967 5 H 0.000000 6 C 0.062859 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.012725 11 H 0.000000 12 H 0.000000 13 O -0.163348 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.080078 2 O -0.700574 3 H -0.011312 4 C -0.003691 5 H -0.000913 6 C 0.131444 7 H -0.037600 8 H -0.027934 9 H -0.032334 10 C 0.096728 11 H -0.036256 12 H -0.024612 13 O -0.705794 14 H 0.272770 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.080078 2 O -0.700574 3 H 0.000000 4 C -0.015915 5 H 0.000000 6 C 0.065910 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.003526 11 H 0.000000 12 H 0.000000 13 O -0.433024 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 765.2146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2553 Y= -1.3735 Z= -0.1776 Tot= 1.4083 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.7731 YY= -41.1795 ZZ= -35.5648 XY= -1.4294 XZ= 0.1562 YZ= 0.0197 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3994 YY= -5.0070 ZZ= 0.6077 XY= -1.4294 XZ= 0.1562 YZ= 0.0197 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 41.0484 YYY= -1.7742 ZZZ= -0.3245 XYY= -3.9037 XXY= 0.2385 XXZ= -0.7200 XZZ= 4.8921 YZZ= -0.0200 YYZ= -0.2746 XYZ= -0.0855 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -649.4860 YYYY= -168.1131 ZZZZ= -52.1261 XXXY= -13.5218 XXXZ= 1.2897 YYYX= -4.1674 YYYZ= 0.1647 ZZZX= 0.3729 ZZZY= 0.0536 XXYY= -164.5593 XXZZ= -133.1741 YYZZ= -33.4168 XXYZ= 0.2422 YYXZ= 0.2460 ZZXY= 1.0768 N-N= 2.376150677625D+02 E-N=-1.193668661207D+03 KE= 3.048919509907D+02 Exact polarizability: 57.265 -0.091 48.127 -0.049 -0.044 37.076 Approx polarizability: 65.098 0.022 76.971 -0.055 -0.030 53.437 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078602 0.000293375 -0.000396840 2 8 -0.000039905 -0.000203031 0.000575256 3 1 0.000000525 -0.000119560 0.000037942 4 6 0.000089209 -0.000009977 -0.000297912 5 1 -0.000010703 0.000166932 0.000060398 6 6 -0.000115658 -0.000010281 -0.000250984 7 1 0.000055721 0.000151545 0.000116837 8 1 -0.000036149 -0.000164800 0.000130771 9 1 0.000031769 -0.000000519 -0.000128456 10 6 0.000091312 0.000014213 -0.000255740 11 1 0.000002528 -0.000200692 0.000195503 12 1 -0.000016657 0.000179301 0.000141268 13 8 0.000130689 -0.000077530 0.000714358 14 1 -0.000104079 -0.000018977 -0.000642401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714358 RMS 0.000224086 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 24 alpha electrons 24 beta electrons nuclear repulsion energy 237.6150677625 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 237.6150677625 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) = -307.710415315 A.U. after 8 cycles Convg = 0.6283D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 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. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 7.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 47.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19407 -19.13854 -10.31950 -10.20131 -10.18680 Alpha occ. eigenvalues -- -10.17878 -1.10263 -1.01254 -0.79964 -0.71984 Alpha occ. eigenvalues -- -0.62687 -0.57436 -0.49124 -0.48333 -0.47715 Alpha occ. eigenvalues -- -0.43386 -0.42029 -0.39685 -0.38211 -0.35530 Alpha occ. eigenvalues -- -0.34607 -0.33599 -0.31682 -0.27424 Alpha virt. eigenvalues -- 0.01196 0.07702 0.09075 0.13389 0.13915 Alpha virt. eigenvalues -- 0.15386 0.17490 0.18551 0.20067 0.21922 Alpha virt. eigenvalues -- 0.22709 0.26355 0.31513 0.35557 0.51808 Alpha virt. eigenvalues -- 0.53090 0.54498 0.54637 0.55855 0.62057 Alpha virt. eigenvalues -- 0.64684 0.66646 0.68404 0.68758 0.76625 Alpha virt. eigenvalues -- 0.79347 0.81530 0.84264 0.85995 0.87847 Alpha virt. eigenvalues -- 0.88267 0.90535 0.92225 0.94023 0.94599 Alpha virt. eigenvalues -- 0.95514 0.96666 0.98324 1.04762 1.09188 Alpha virt. eigenvalues -- 1.12077 1.25633 1.35970 1.40268 1.41729 Alpha virt. eigenvalues -- 1.46801 1.54380 1.60499 1.66488 1.70162 Alpha virt. eigenvalues -- 1.75747 1.77894 1.80197 1.83514 1.86420 Alpha virt. eigenvalues -- 1.92649 1.93990 1.95552 1.96738 2.02996 Alpha virt. eigenvalues -- 2.04732 2.10253 2.20557 2.30421 2.31797 Alpha virt. eigenvalues -- 2.34864 2.39786 2.45744 2.46860 2.58617 Alpha virt. eigenvalues -- 2.63378 2.64823 2.73124 2.87507 2.97787 Alpha virt. eigenvalues -- 3.10427 3.82527 4.07319 4.13073 4.26384 Alpha virt. eigenvalues -- 4.38998 4.54915 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.319065 0.586633 -0.022931 0.326027 -0.023486 -0.031029 2 O 0.586633 8.022090 0.000891 -0.089138 0.001098 0.005816 3 H -0.022931 0.000891 0.543505 0.357473 -0.030536 -0.033172 4 C 0.326027 -0.089138 0.357473 5.253772 0.354187 0.357785 5 H -0.023486 0.001098 -0.030536 0.354187 0.563082 -0.034963 6 C -0.031029 0.005816 -0.033172 0.357785 -0.034963 4.946117 7 H -0.002557 0.003227 -0.004359 -0.039165 0.005119 0.385016 8 H -0.002410 0.003072 0.005124 -0.040813 -0.004525 0.382520 9 H -0.000097 0.000001 -0.000035 0.003964 -0.000046 -0.028275 10 C 0.004295 0.000428 -0.002332 -0.041472 -0.002279 0.357455 11 H -0.000007 -0.000002 0.004287 -0.004741 -0.000317 -0.032692 12 H -0.000007 -0.000002 -0.000323 -0.004960 0.004458 -0.033766 13 O 0.278528 -0.084636 0.002256 -0.098686 0.002344 0.002769 14 H -0.005546 0.011809 -0.000334 0.011266 -0.000345 -0.000325 7 8 9 10 11 12 1 C -0.002557 -0.002410 -0.000097 0.004295 -0.000007 -0.000007 2 O 0.003227 0.003072 0.000001 0.000428 -0.000002 -0.000002 3 H -0.004359 0.005124 -0.000035 -0.002332 0.004287 -0.000323 4 C -0.039165 -0.040813 0.003964 -0.041472 -0.004741 -0.004960 5 H 0.005119 -0.004525 -0.000046 -0.002279 -0.000317 0.004458 6 C 0.385016 0.382520 -0.028275 0.357455 -0.032692 -0.033766 7 H 0.566056 -0.035068 -0.002680 -0.036816 -0.004114 0.004907 8 H -0.035068 0.586920 -0.002611 -0.038396 0.004906 -0.004264 9 H -0.002680 -0.002611 0.565494 0.375707 -0.029671 -0.031255 10 C -0.036816 -0.038396 0.375707 5.079724 0.377799 0.374029 11 H -0.004114 0.004906 -0.029671 0.377799 0.567333 -0.033129 12 H 0.004907 -0.004264 -0.031255 0.374029 -0.033129 0.588669 13 O 0.000068 0.000067 0.000000 -0.000031 -0.000001 -0.000001 14 H -0.000003 -0.000003 0.000000 0.000002 0.000000 0.000000 13 14 1 C 0.278528 -0.005546 2 O -0.084636 0.011809 3 H 0.002256 -0.000334 4 C -0.098686 0.011266 5 H 0.002344 -0.000345 6 C 0.002769 -0.000325 7 H 0.000068 -0.000003 8 H 0.000067 -0.000003 9 H 0.000000 0.000000 10 C -0.000031 0.000002 11 H -0.000001 0.000000 12 H -0.000001 0.000000 13 O 8.254454 0.213368 14 H 0.213368 0.363014 Mulliken atomic charges: 1 1 C 0.573521 2 O -0.461289 3 H 0.180485 4 C -0.345500 5 H 0.166210 6 C -0.243256 7 H 0.160369 8 H 0.145482 9 H 0.149502 10 C -0.448114 11 H 0.150347 12 H 0.135643 13 O -0.570500 14 H 0.407098 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.573521 2 O -0.461289 3 H 0.000000 4 C 0.001196 5 H 0.000000 6 C 0.062596 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.012622 11 H 0.000000 12 H 0.000000 13 O -0.163402 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.080071 2 O -0.700538 3 H -0.000913 4 C -0.003809 5 H -0.011083 6 C 0.131573 7 H -0.027040 8 H -0.038761 9 H -0.032439 10 C 0.096687 11 H -0.024532 12 H -0.036138 13 O -0.705821 14 H 0.272743 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.080071 2 O -0.700538 3 H 0.000000 4 C -0.015806 5 H 0.000000 6 C 0.065772 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.003579 11 H 0.000000 12 H 0.000000 13 O -0.433078 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 765.2151 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2556 Y= -1.3735 Z= 0.1786 Tot= 1.4084 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.7743 YY= -41.1803 ZZ= -35.5634 XY= -1.4285 XZ= -0.1741 YZ= -0.0493 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3983 YY= -5.0077 ZZ= 0.6093 XY= -1.4285 XZ= -0.1741 YZ= -0.0493 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 41.0475 YYY= -1.7679 ZZZ= 0.3727 XYY= -3.9012 XXY= 0.2385 XXZ= 0.6170 XZZ= 4.8892 YZZ= -0.0264 YYZ= 0.2420 XYZ= 0.0403 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -649.5121 YYYY= -168.1182 ZZZZ= -52.1197 XXXY= -13.5127 XXXZ= -1.4935 YYYX= -4.1736 YYYZ= 0.0076 ZZZX= -0.4675 ZZZY= -0.1275 XXYY= -164.5694 XXZZ= -133.1625 YYZZ= -33.4164 XXYZ= -0.2934 YYXZ= -0.2165 ZZXY= 1.0855 N-N= 2.376150677625D+02 E-N=-1.193668689226D+03 KE= 3.048919528898D+02 Exact polarizability: 57.267 -0.091 48.129 -0.002 0.054 37.073 Approx polarizability: 65.099 0.023 76.974 -0.028 0.123 53.433 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095369 0.000303607 0.000562457 2 8 -0.000039891 -0.000208266 -0.000657997 3 1 0.000003952 0.000162099 -0.000085154 4 6 0.000095713 -0.000004416 0.000281469 5 1 -0.000013595 -0.000117356 -0.000048977 6 6 -0.000115802 -0.000011397 0.000242041 7 1 -0.000037255 -0.000165092 -0.000119781 8 1 0.000059053 0.000151438 -0.000124428 9 1 0.000028347 0.000003814 0.000127856 10 6 0.000091773 0.000015825 0.000258504 11 1 -0.000017406 0.000178030 -0.000149108 12 1 0.000004143 -0.000204264 -0.000185925 13 8 0.000140617 -0.000084854 -0.000741024 14 1 -0.000104280 -0.000019168 0.000640068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000741024 RMS 0.000239598 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= 2 J= 1 Difference= 1.1038947504D-04 Isotropic polarizability= 47.49 Bohr**3. 1 2 3 1 0.572711D+02 2 -0.909704D-01 0.481273D+02 3 -0.253274D-01 0.482247D-02 0.370739D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 3.6073300465D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 37 D= 6.8490204575D-04 Max difference in off-diagonal hyperpolarizabilities= 1.0511524759D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.604719D+02 K= 2 block: 1 2 1 0.185479D+02 2 -0.287426D+02 -0.120838D+02 K= 3 block: 1 2 3 1 -0.282086D+00 2 -0.379400D-01 -0.448587D+00 3 -0.124850D+02 -0.260022D+02 0.686259D+00 Full mass-weighted force constant matrix: Low frequencies --- -6.9497 0.0009 0.0012 0.0012 8.2230 9.5711 Low frequencies --- 39.0651 98.7490 179.4428 Diagonal vibrational polarizability: 11.6107827 4.7184761 9.8609118 Diagonal vibrational hyperpolarizability: 2.7601263 -8.7125228 -1.0322611 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 -- 38.6687 98.7474 179.4427 Red. masses -- 2.1063 2.5436 3.9473 Frc consts -- 0.0019 0.0146 0.0749 IR Inten -- 0.0431 0.1503 2.0704 Raman Activ -- 0.1938 0.2936 0.0794 Depolar (P) -- 0.7499 0.7500 0.7315 Depolar (U) -- 0.8571 0.8571 0.8449 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 0.02 0.03 0.08 0.00 2 8 0.00 0.00 0.14 0.00 0.00 -0.06 0.25 0.04 0.00 3 1 -0.04 0.22 0.27 0.06 0.15 0.36 -0.03 0.20 -0.01 4 6 0.00 0.00 0.11 0.00 0.00 0.25 -0.03 0.21 0.00 5 1 0.03 -0.21 0.28 -0.06 -0.14 0.37 -0.03 0.20 0.00 6 6 0.00 0.00 -0.17 0.00 0.00 0.14 -0.13 0.09 0.00 7 1 0.01 0.25 -0.36 -0.16 -0.07 0.22 -0.25 0.10 0.01 8 1 -0.01 -0.26 -0.36 0.16 0.08 0.22 -0.25 0.10 -0.01 9 1 0.00 0.00 -0.18 0.00 0.00 -0.23 -0.18 -0.45 0.00 10 6 0.00 0.00 0.03 0.00 0.00 -0.19 0.02 -0.23 0.00 11 1 0.01 0.26 0.22 -0.16 -0.13 -0.30 0.19 -0.27 0.00 12 1 -0.01 -0.26 0.22 0.16 0.12 -0.31 0.20 -0.28 0.01 13 8 0.00 0.00 -0.14 0.00 0.00 -0.11 -0.15 -0.11 0.00 14 1 0.00 0.00 -0.14 0.00 0.00 -0.25 -0.05 -0.29 0.00 4 5 6 A A A Frequencies -- 250.6319 344.9924 448.6006 Red. masses -- 1.0733 3.6390 4.4821 Frc consts -- 0.0397 0.2552 0.5314 IR Inten -- 0.0638 3.4821 13.5583 Raman Activ -- 0.0046 1.5359 1.4316 Depolar (P) -- 0.7479 0.2261 0.4684 Depolar (U) -- 0.8558 0.3688 0.6379 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.09 0.05 0.00 -0.05 0.18 0.00 2 8 0.00 0.00 0.00 0.21 0.03 0.00 0.02 0.17 0.00 3 1 0.02 -0.11 -0.11 0.15 -0.05 0.00 0.30 -0.11 0.00 4 6 0.00 0.00 -0.03 0.04 -0.03 0.00 0.13 -0.10 0.00 5 1 -0.02 0.10 -0.11 0.15 -0.04 0.00 0.31 -0.09 -0.02 6 6 0.00 0.00 0.07 -0.15 -0.18 0.00 0.16 -0.21 0.00 7 1 -0.02 -0.06 0.12 -0.16 -0.16 -0.01 0.22 -0.20 -0.01 8 1 0.02 0.07 0.12 -0.16 -0.16 0.01 0.22 -0.21 0.01 9 1 0.00 -0.01 -0.59 -0.08 0.30 -0.01 0.26 0.24 0.00 10 6 0.00 0.00 -0.01 -0.31 0.05 0.00 0.07 0.04 0.00 11 1 -0.25 0.41 0.23 -0.50 0.11 0.01 -0.08 0.08 0.00 12 1 0.25 -0.40 0.24 -0.50 0.10 -0.01 -0.08 0.08 0.00 13 8 0.00 0.00 0.00 0.09 0.03 0.00 -0.32 -0.06 0.00 14 1 0.00 0.00 -0.01 0.08 0.05 0.00 -0.10 -0.43 -0.01 7 8 9 A A A Frequencies -- 525.3725 633.6162 678.9165 Red. masses -- 1.6285 4.3752 1.2918 Frc consts -- 0.2648 1.0349 0.3508 IR Inten -- 19.9366 31.6629 92.7350 Raman Activ -- 3.9583 4.3003 2.5325 Depolar (P) -- 0.7500 0.4935 0.7499 Depolar (U) -- 0.8571 0.6608 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.22 -0.18 -0.03 0.00 0.00 0.00 0.09 2 8 0.00 0.00 -0.06 0.26 -0.11 0.00 0.00 0.00 -0.05 3 1 -0.22 -0.34 -0.25 -0.18 -0.13 0.02 -0.07 -0.22 -0.12 4 6 0.00 0.00 0.03 -0.18 -0.16 0.00 0.00 0.00 0.05 5 1 0.21 0.34 -0.25 -0.19 -0.14 -0.01 0.07 0.22 -0.12 6 6 0.00 0.00 -0.03 0.04 -0.03 0.00 0.00 0.00 0.01 7 1 -0.02 0.08 -0.09 0.15 -0.06 0.01 -0.02 0.13 -0.09 8 1 0.02 -0.08 -0.09 0.15 -0.05 0.00 0.02 -0.13 -0.08 9 1 0.00 0.00 0.04 0.04 -0.05 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.09 0.02 0.00 0.00 0.00 0.00 11 1 0.04 -0.01 0.00 0.15 0.00 0.00 -0.02 -0.03 -0.02 12 1 -0.03 0.01 0.00 0.15 0.00 0.00 0.02 0.02 -0.02 13 8 0.00 0.00 -0.02 -0.10 0.25 0.00 0.00 0.00 -0.09 14 1 0.00 0.01 -0.68 -0.33 0.66 0.03 0.00 0.00 0.89 10 11 12 A A A Frequencies -- 757.1745 870.8487 896.1002 Red. masses -- 1.2230 2.7413 1.3593 Frc consts -- 0.4131 1.2249 0.6431 IR Inten -- 19.5357 9.7954 1.9812 Raman Activ -- 0.0410 10.1750 0.3928 Depolar (P) -- 0.7399 0.1744 0.7495 Depolar (U) -- 0.8505 0.2969 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.07 0.10 0.00 0.00 0.00 0.12 2 8 0.00 0.00 0.03 0.03 0.16 0.00 0.00 0.00 -0.03 3 1 0.17 -0.20 -0.11 -0.21 -0.21 0.03 -0.14 0.33 0.13 4 6 0.00 0.00 0.03 -0.16 -0.25 0.00 0.00 0.00 -0.11 5 1 -0.17 0.20 -0.11 -0.21 -0.22 -0.02 0.14 -0.33 0.14 6 6 0.00 0.00 0.08 -0.03 0.07 0.00 0.00 0.00 0.02 7 1 0.09 0.45 -0.28 0.17 0.03 0.01 0.36 0.01 -0.03 8 1 -0.09 -0.46 -0.27 0.16 0.03 -0.01 -0.36 -0.01 -0.03 9 1 0.00 0.00 -0.12 -0.39 -0.33 0.00 0.00 0.00 -0.21 10 6 0.00 0.00 0.02 -0.04 0.05 0.00 0.00 0.00 0.06 11 1 -0.24 -0.16 -0.14 0.26 -0.06 -0.03 -0.36 -0.20 -0.14 12 1 0.24 0.16 -0.14 0.28 -0.06 0.03 0.35 0.19 -0.14 13 8 0.00 0.00 0.03 0.06 -0.06 0.00 0.00 0.00 -0.02 14 1 0.00 0.00 -0.14 0.24 -0.37 0.00 0.00 0.00 0.03 13 14 15 A A A Frequencies -- 937.5794 1057.9429 1122.9713 Red. masses -- 2.1177 2.4012 2.2560 Frc consts -- 1.0968 1.5834 1.6762 IR Inten -- 6.0165 4.4255 65.8801 Raman Activ -- 1.0213 7.0074 1.0720 Depolar (P) -- 0.5853 0.5537 0.1797 Depolar (U) -- 0.7384 0.7127 0.3047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 0.03 0.00 0.00 -0.11 0.04 0.00 2 8 -0.01 -0.06 0.00 0.00 0.02 0.00 0.00 0.02 0.00 3 1 0.34 -0.07 0.00 -0.38 0.10 0.01 0.10 0.14 -0.01 4 6 0.18 -0.05 0.00 -0.08 0.05 0.00 -0.09 0.17 0.00 5 1 0.34 -0.07 0.00 -0.38 0.10 -0.02 0.12 0.14 0.00 6 6 0.05 0.13 0.00 0.26 0.05 0.00 0.05 -0.17 0.00 7 1 0.21 0.11 -0.01 0.34 0.04 0.00 0.37 -0.20 -0.02 8 1 0.21 0.11 0.00 0.34 0.04 0.00 0.36 -0.19 0.02 9 1 -0.56 -0.40 0.00 0.06 0.07 0.00 -0.35 -0.25 0.00 10 6 -0.17 0.02 0.00 -0.14 -0.15 0.00 -0.05 0.09 0.00 11 1 0.14 -0.11 -0.03 -0.39 -0.08 0.02 0.28 -0.07 -0.05 12 1 0.14 -0.11 0.04 -0.39 -0.09 -0.01 0.29 -0.06 0.05 13 8 -0.07 0.05 0.00 0.00 0.01 0.00 0.08 -0.10 0.00 14 1 -0.10 0.10 0.00 0.04 -0.07 0.00 -0.15 0.32 0.00 16 17 18 A A A Frequencies -- 1138.5009 1180.3994 1267.5547 Red. masses -- 1.6300 2.4886 1.3248 Frc consts -- 1.2448 2.0430 1.2541 IR Inten -- 1.9222 219.3249 0.0878 Raman Activ -- 0.9537 3.7803 0.4795 Depolar (P) -- 0.7495 0.4818 0.7500 Depolar (U) -- 0.8568 0.6502 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.20 -0.07 0.00 0.00 0.00 -0.05 2 8 0.00 0.00 -0.02 -0.03 -0.08 0.00 0.00 0.00 0.01 3 1 0.44 0.23 0.08 -0.34 0.09 -0.02 -0.49 0.08 0.01 4 6 0.00 0.00 -0.14 -0.01 0.09 0.00 0.00 0.00 -0.01 5 1 -0.44 -0.22 0.08 -0.33 0.10 0.01 0.48 -0.07 0.02 6 6 0.00 0.00 0.11 -0.01 -0.14 0.00 0.00 0.00 0.12 7 1 -0.18 0.28 -0.09 0.04 -0.14 -0.01 0.30 0.19 -0.06 8 1 0.19 -0.29 -0.08 0.03 -0.13 0.02 -0.30 -0.19 -0.05 9 1 -0.01 0.00 0.15 -0.25 -0.17 0.00 0.00 0.00 0.19 10 6 0.00 0.00 -0.08 -0.01 0.09 0.00 0.00 0.00 -0.10 11 1 0.24 0.15 0.07 0.24 -0.04 -0.05 0.23 0.19 0.08 12 1 -0.23 -0.15 0.08 0.25 -0.03 0.05 -0.23 -0.19 0.08 13 8 0.00 0.00 -0.02 -0.09 0.15 0.00 0.00 0.00 0.01 14 1 0.00 0.00 0.00 0.29 -0.53 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1306.8811 1339.5224 1375.7973 Red. masses -- 1.3535 1.0841 1.7646 Frc consts -- 1.3620 1.1461 1.9679 IR Inten -- 3.6248 0.0186 19.7763 Raman Activ -- 2.0007 18.4187 1.6746 Depolar (P) -- 0.7108 0.7500 0.6649 Depolar (U) -- 0.8309 0.8571 0.7987 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.00 0.00 0.00 0.02 0.17 -0.06 0.00 2 8 0.00 0.06 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 3 1 -0.42 0.02 0.00 0.36 -0.14 -0.02 0.04 -0.07 -0.05 4 6 0.10 -0.03 0.00 0.00 0.00 0.06 -0.03 0.01 0.00 5 1 -0.42 0.02 0.00 -0.36 0.13 -0.02 0.05 -0.07 0.05 6 6 0.04 -0.03 0.00 0.00 0.00 -0.03 -0.15 0.03 0.00 7 1 -0.29 0.01 0.00 0.56 -0.15 0.02 0.53 -0.04 -0.02 8 1 -0.28 0.01 0.00 -0.56 0.15 0.01 0.54 -0.05 0.02 9 1 -0.14 -0.09 0.00 0.00 0.00 0.04 0.19 0.13 0.00 10 6 -0.01 0.04 0.00 0.00 0.00 -0.05 0.02 -0.05 0.00 11 1 0.05 -0.04 -0.04 0.11 0.08 0.02 -0.02 0.09 0.08 12 1 0.06 -0.03 0.04 -0.11 -0.08 0.02 -0.02 0.08 -0.08 13 8 -0.03 -0.06 0.00 0.00 0.00 0.00 -0.06 -0.02 0.00 14 1 -0.36 0.54 0.00 -0.01 0.01 0.00 -0.29 0.41 0.00 22 23 24 A A A Frequencies -- 1439.6389 1444.5793 1490.7728 Red. masses -- 1.9927 1.2557 1.0851 Frc consts -- 2.4333 1.5438 1.4208 IR Inten -- 51.9106 1.9098 11.9334 Raman Activ -- 0.4049 4.2711 14.6027 Depolar (P) -- 0.5837 0.7267 0.7250 Depolar (U) -- 0.7372 0.8417 0.8406 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.05 0.00 0.01 0.00 0.00 0.02 0.00 0.00 2 8 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 1 -0.49 0.07 0.00 0.02 -0.02 -0.01 0.06 0.54 0.44 4 6 0.20 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.08 0.00 5 1 -0.50 0.07 0.00 0.02 -0.02 0.01 0.06 0.53 -0.45 6 6 -0.13 0.00 0.00 0.04 0.00 0.00 -0.02 0.01 0.00 7 1 0.37 -0.01 -0.05 -0.10 0.02 0.01 0.02 -0.08 0.06 8 1 0.36 -0.01 0.05 -0.10 0.02 -0.01 0.02 -0.09 -0.06 9 1 0.10 0.08 0.00 0.35 0.43 0.00 0.03 0.03 0.00 10 6 0.00 -0.03 0.00 -0.13 -0.05 0.00 0.00 0.00 0.00 11 1 0.07 0.08 0.08 0.53 0.09 0.18 0.02 -0.01 0.00 12 1 0.07 0.08 -0.08 0.53 0.08 -0.19 0.02 -0.01 0.00 13 8 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 1 0.16 -0.23 0.00 -0.01 0.01 0.00 -0.02 0.04 0.00 25 26 27 A A A Frequencies -- 1518.9349 1531.2105 1538.1050 Red. masses -- 1.0590 1.0408 1.0751 Frc consts -- 1.4396 1.4377 1.4985 IR Inten -- 3.0072 6.3537 4.6925 Raman Activ -- 20.0068 19.2081 4.5837 Depolar (P) -- 0.7485 0.7500 0.7488 Depolar (U) -- 0.8561 0.8571 0.8564 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 -0.01 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.02 -0.05 -0.05 0.02 -0.01 0.00 -0.02 -0.05 -0.05 4 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 5 1 -0.02 -0.05 0.05 -0.02 0.01 0.00 -0.02 -0.05 0.05 6 6 0.02 0.06 0.00 0.00 0.00 -0.02 -0.02 0.06 0.00 7 1 -0.06 -0.45 0.37 -0.03 -0.03 0.00 0.03 -0.28 0.24 8 1 -0.06 -0.45 -0.36 0.03 0.03 0.00 0.03 -0.28 -0.24 9 1 -0.13 -0.16 0.00 0.00 0.01 0.71 0.21 0.26 0.00 10 6 0.01 -0.02 0.00 0.00 0.00 -0.05 -0.02 0.04 0.00 11 1 -0.02 0.29 0.21 -0.45 0.21 0.05 0.03 -0.44 -0.32 12 1 -0.02 0.29 -0.22 0.45 -0.21 0.05 0.03 -0.44 0.33 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 28 29 30 A A A Frequencies -- 1846.5401 3041.7813 3044.4124 Red. masses -- 9.5866 1.0478 1.0497 Frc consts -- 19.2590 5.7122 5.7321 IR Inten -- 250.6928 16.9100 15.5834 Raman Activ -- 4.2097 7.5353 220.3908 Depolar (P) -- 0.2844 0.6236 0.0264 Depolar (U) -- 0.4428 0.7681 0.0515 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.10 -0.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.13 -0.10 -0.06 0.03 0.29 -0.41 -0.03 -0.29 0.41 4 6 -0.03 -0.05 0.00 -0.01 -0.05 0.00 0.00 0.05 0.00 5 1 -0.13 -0.10 0.06 0.03 0.27 0.38 -0.03 -0.28 -0.38 6 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 0.04 0.02 0.01 0.00 -0.03 -0.04 0.01 0.08 0.12 8 1 0.04 0.01 -0.01 0.00 -0.03 0.05 0.02 0.09 -0.13 9 1 0.03 0.02 0.00 -0.24 0.25 0.00 -0.23 0.22 0.00 10 6 0.00 -0.01 0.00 0.03 0.02 0.00 0.03 0.02 0.00 11 1 -0.01 -0.01 0.00 -0.05 -0.25 0.37 -0.05 -0.24 0.36 12 1 -0.01 -0.01 0.00 -0.05 -0.26 -0.36 -0.05 -0.25 -0.35 13 8 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.25 0.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3063.1369 3069.9109 3091.0039 Red. masses -- 1.0606 1.1001 1.1029 Frc consts -- 5.8634 6.1083 6.2085 IR Inten -- 23.8088 3.2540 0.0147 Raman Activ -- 37.0239 116.0738 48.4801 Depolar (P) -- 0.2181 0.7483 0.7500 Depolar (U) -- 0.3580 0.8560 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 0.09 -0.12 -0.04 -0.37 0.48 -0.02 -0.16 0.20 4 6 0.00 -0.01 0.00 0.00 0.00 -0.08 0.00 0.00 -0.03 5 1 0.01 0.09 0.12 0.04 0.41 0.52 0.02 0.17 0.21 6 6 -0.01 -0.07 0.00 0.00 0.00 0.04 0.00 0.00 -0.06 7 1 0.06 0.39 0.54 -0.03 -0.18 -0.23 0.04 0.27 0.35 8 1 0.06 0.39 -0.57 0.03 0.17 -0.23 -0.04 -0.25 0.34 9 1 0.11 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.02 10 6 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.06 11 1 0.00 0.01 -0.01 -0.01 -0.05 0.07 0.05 0.28 -0.39 12 1 0.00 0.01 0.01 0.01 0.05 0.07 -0.05 -0.29 -0.39 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 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 -- 3114.1685 3117.7375 3684.4855 Red. masses -- 1.1040 1.1011 1.0640 Frc consts -- 6.3079 6.3059 8.5101 IR Inten -- 64.5692 37.2421 40.7297 Raman Activ -- 5.4093 80.8960 142.0307 Depolar (P) -- 0.7497 0.5989 0.3066 Depolar (U) -- 0.8570 0.7492 0.4693 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 0.09 -0.11 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.09 -0.12 0.00 -0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.06 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.05 -0.29 -0.38 -0.01 -0.06 -0.08 0.00 0.00 0.00 8 1 0.05 0.28 -0.38 -0.01 -0.05 0.07 0.00 0.00 0.00 9 1 -0.01 0.01 0.01 0.63 -0.60 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.07 -0.05 0.08 0.00 0.00 0.00 0.00 11 1 0.06 0.29 -0.41 -0.05 -0.17 0.27 0.00 0.00 0.00 12 1 -0.06 -0.30 -0.39 -0.05 -0.18 -0.28 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.03 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.87 -0.48 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 8 and mass 15.99491 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 88.05243 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 201.02430 992.657941160.40851 X 1.00000 -0.00037 -0.00003 Y 0.00037 1.00000 -0.00054 Z 0.00003 0.00054 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.43086 0.08725 0.07464 Rotational constants (GHZ): 8.97773 1.81809 1.55526 Zero-point vibrational energy 313940.1 (Joules/Mol) 75.03348 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 55.64 142.08 258.18 360.60 496.37 (Kelvin) 645.44 755.89 911.63 976.81 1089.40 1252.96 1289.29 1348.97 1522.14 1615.70 1638.05 1698.33 1823.73 1880.31 1927.27 1979.46 2071.32 2078.42 2144.89 2185.41 2203.07 2212.99 2656.76 4376.44 4380.23 4407.17 4416.91 4447.26 4480.59 4485.72 5301.15 Zero-point correction= 0.119573 (Hartree/Particle) Thermal correction to Energy= 0.126601 Thermal correction to Enthalpy= 0.127545 Thermal correction to Gibbs Free Energy= 0.087859 Sum of electronic and zero-point Energies= -307.590775 Sum of electronic and thermal Energies= -307.583747 Sum of electronic and thermal Enthalpies= -307.582803 Sum of electronic and thermal Free Energies= -307.622490 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.444 23.804 83.528 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.339 Rotational 0.889 2.981 26.940 Vibrational 77.666 17.842 17.249 Vibration 1 0.594 1.981 5.326 Vibration 2 0.604 1.950 3.479 Vibration 3 0.629 1.868 2.334 Vibration 4 0.663 1.762 1.726 Vibration 5 0.723 1.585 1.189 Vibration 6 0.808 1.364 0.800 Vibration 7 0.880 1.194 0.598 Q Log10(Q) Ln(Q) Total Bot 0.387194D-40 -40.412071 -93.052233 Total V=0 0.387066D+15 14.587785 33.589617 Vib (Bot) 0.692127D-53 -53.159814 -122.404996 Vib (Bot) 1 0.535121D+01 0.728452 1.677323 Vib (Bot) 2 0.207881D+01 0.317815 0.731796 Vib (Bot) 3 0.111952D+01 0.049031 0.112898 Vib (Bot) 4 0.778485D+00 -0.108750 -0.250405 Vib (Bot) 5 0.536522D+00 -0.270412 -0.622647 Vib (Bot) 6 0.382706D+00 -0.417135 -0.960490 Vib (Bot) 7 0.305721D+00 -0.514675 -1.185083 Vib (V=0) 0.691898D+02 1.840042 4.236854 Vib (V=0) 1 0.587452D+01 0.768972 1.770624 Vib (V=0) 2 0.263810D+01 0.421290 0.970057 Vib (V=0) 3 0.172610D+01 0.237066 0.545864 Vib (V=0) 4 0.142522D+01 0.153883 0.354329 Vib (V=0) 5 0.123339D+01 0.091099 0.209764 Vib (V=0) 6 0.112965D+01 0.052945 0.121911 Vib (V=0) 7 0.108606D+01 0.035853 0.082556 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.324763D+08 7.511567 17.296023 Rotational 0.172257D+06 5.236176 12.056741 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175867 -0.000045930 0.000267372 2 8 -0.000037009 -0.000021055 -0.000210088 3 1 -0.000017712 -0.000026064 0.000023935 4 6 -0.000075220 0.000055215 0.000010209 5 1 0.000022470 -0.000002644 0.000023905 6 6 0.000079627 -0.000075862 -0.000032045 7 1 -0.000014312 0.000000457 -0.000007344 8 1 -0.000002535 0.000017124 -0.000006608 9 1 -0.000022083 0.000018900 0.000009634 10 6 -0.000063585 0.000057645 0.000030764 11 1 0.000012909 0.000008164 -0.000009803 12 1 -0.000006991 -0.000012419 -0.000010780 13 8 -0.000122938 0.000090299 -0.000044318 14 1 0.000071512 -0.000063830 -0.000044835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267372 RMS 0.000072701 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000176( 1) -0.000046( 15) 0.000267( 29) 2 O -0.000037( 2) -0.000021( 16) -0.000210( 30) 3 H -0.000018( 3) -0.000026( 17) 0.000024( 31) 4 C -0.000075( 4) 0.000055( 18) 0.000010( 32) 5 H 0.000022( 5) -0.000003( 19) 0.000024( 33) 6 C 0.000080( 6) -0.000076( 20) -0.000032( 34) 7 H -0.000014( 7) 0.000000( 21) -0.000007( 35) 8 H -0.000003( 8) 0.000017( 22) -0.000007( 36) 9 H -0.000022( 9) 0.000019( 23) 0.000010( 37) 10 C -0.000064( 10) 0.000058( 24) 0.000031( 38) 11 H 0.000013( 11) 0.000008( 25) -0.000010( 39) 12 H -0.000007( 12) -0.000012( 26) -0.000011( 40) 13 O -0.000123( 13) 0.000090( 27) -0.000044( 41) 14 H 0.000072( 14) -0.000064( 28) -0.000045( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000267372 RMS 0.000072701 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 --- 0.00031 0.00096 0.00266 0.00489 0.01730 Eigenvalues --- 0.01791 0.02753 0.03775 0.03810 0.04979 Eigenvalues --- 0.05170 0.05959 0.06655 0.07992 0.08682 Eigenvalues --- 0.09582 0.11637 0.11652 0.15216 0.15297 Eigenvalues --- 0.18859 0.22644 0.29394 0.30445 0.44223 Eigenvalues --- 0.53053 0.61322 0.67805 0.74391 0.77165 Eigenvalues --- 0.77630 0.80615 0.86003 0.88823 1.01101 Eigenvalues --- 1.70381 Angle between quadratic step and forces= 87.44 degrees. Linear search not attempted -- first point. TrRot= -0.000817 -0.000923 -0.000028 0.843774 -0.002194 -0.844189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.56431 0.00018 0.00000 -0.00167 -0.00293 -1.56724 Y1 1.36725 -0.00005 0.00000 -0.00235 -0.00376 1.36349 Z1 0.69077 0.00027 0.00000 0.00027 0.00019 0.69096 X2 -1.46748 -0.00004 0.00000 -0.01274 -0.01738 -1.48486 Y2 1.27155 -0.00002 0.00000 -0.01392 -0.01910 1.25245 Z2 2.97573 -0.00021 0.00000 -0.00004 -0.00017 2.97556 X3 1.05159 -0.00002 0.00000 -0.00782 -0.00466 1.04693 Y3 1.32026 -0.00003 0.00000 -0.00393 -0.00143 1.31883 Z3 -2.34979 0.00002 0.00000 -0.00554 -0.00188 -2.35167 X4 0.10406 -0.00008 0.00000 -0.00184 -0.00103 0.10303 Y4 -0.07058 0.00006 0.00000 -0.00226 -0.00137 -0.07195 Z4 -1.13329 0.00001 0.00000 0.00061 0.00061 -1.13268 X5 -1.13244 0.00002 0.00000 -0.00263 -0.00044 -1.13288 Y5 -1.15415 0.00000 0.00000 -0.00858 -0.00511 -1.15926 Z5 -2.40120 0.00002 0.00000 0.00669 0.00310 -2.39809 X6 2.02105 0.00008 0.00000 0.00408 0.00226 2.02331 Y6 -1.78760 -0.00008 0.00000 0.00412 0.00205 -1.78555 Z6 0.18377 -0.00003 0.00000 0.00028 0.00028 0.18405 X7 3.19209 -0.00001 0.00000 0.00685 0.00366 3.19575 Y7 -0.64453 0.00000 0.00000 0.00951 0.00488 -0.63965 Z7 1.45410 -0.00001 0.00000 -0.00705 -0.00346 1.45064 X8 1.00835 0.00000 0.00000 0.00910 0.00493 1.01328 Y8 -3.12515 0.00002 0.00000 0.00727 0.00362 -3.12153 Z8 1.39936 -0.00001 0.00000 0.00776 0.00410 1.40346 X9 5.04845 -0.00002 0.00000 0.00372 0.00209 5.05055 Y9 -4.43326 0.00002 0.00000 0.00496 0.00310 -4.43017 Z9 -0.70696 0.00001 0.00000 -0.00046 -0.00039 -0.70735 X10 3.69349 -0.00006 0.00000 -0.00042 -0.00010 3.69339 Y10 -3.21921 0.00006 0.00000 0.00038 0.00070 -3.21851 Z10 -1.69462 0.00003 0.00000 -0.00032 -0.00024 -1.69486 X11 4.77394 0.00001 0.00000 -0.00526 -0.00264 4.77129 Y11 -1.91634 0.00001 0.00000 -0.00232 -0.00048 -1.91681 Z11 -2.89176 -0.00001 0.00000 -0.00770 -0.00392 -2.89568 X12 2.56466 -0.00001 0.00000 -0.00294 -0.00131 2.56335 Y12 -4.42634 -0.00001 0.00000 -0.00485 -0.00201 -4.42835 Z12 -2.94622 -0.00001 0.00000 0.00690 0.00335 -2.94287 X13 -3.25661 -0.00012 0.00000 0.00978 0.01095 -3.24566 Y13 2.84639 0.00009 0.00000 0.01072 0.01205 2.85844 Z13 -0.55014 -0.00004 0.00000 -0.00063 -0.00070 -0.55084 X14 -4.23971 0.00007 0.00000 0.00698 0.00659 -4.23311 Y14 3.69678 -0.00006 0.00000 0.00725 0.00685 3.70363 Z14 0.75800 -0.00004 0.00000 -0.00076 -0.00088 0.75712 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.019103 0.001800 NO RMS Displacement 0.005520 0.001200 NO Predicted change in Energy=-4.186143D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C4H8O2|PCUSER|13-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Butyric acid(CH3(CH2)2COOH)||0,1| C,-0.8277983172,0.7235183675,0.365537559|O,-0.7765585883,0.6728774269, 1.5746882011|H,0.5564779537,0.6986513097,-1.243457074|C,0.0550672235,- 0.0373498614,-0.5997132609|H,-0.5992601616,-0.6107524078,-1.2706586073 |C,1.0694951909,-0.9459580819,0.0972470095|H,1.6891823905,-0.341071490 5,0.7694770147|H,0.5335952537,-1.6537570994,0.7405107667|H,2.671526660 2,-2.345982794,-0.3741078923|C,1.9545130627,-1.7035325806,-0.896754557 9|H,2.5262601273,-1.0140813629,-1.5302541206|H,1.3571606772,-2.3423183 005,-1.5590708206|O,-1.7233226402,1.5062465627,-0.2911203156|H,-2.2435 560329,1.9562531669,0.401117151||Version=x86-Win32-G03RevB.04|State=1- A|HF=-307.7103487|RMSD=3.496e-009|RMSF=7.270e-005|Dipole=-0.0279304,0. 0287848,-0.5482267|DipoleDeriv=1.0292479,-0.6748413,0.0896782,-0.67374 23,0.8400781,-0.0856835,0.1655577,-0.1512983,1.3705968,-0.5588788,0.20 26181,0.0992365,0.2030951,-0.5032138,-0.0825582,-0.0991807,0.0903988,- 1.0393863,0.0081898,-0.0184634,0.0607409,-0.0149765,-0.0362031,0.06736 03,0.0240886,0.0747566,0.0097,0.016997,0.117484,0.0914776,0.1147219,0. 05458,-0.074095,0.15138,-0.1283646,-0.0828111,-0.0281124,-0.0183129,-0 .0613255,-0.0197245,0.005318,-0.0694824,-0.0730085,-0.0333179,0.004819 9,0.1548752,-0.0212104,-0.0208958,-0.02195,0.1496481,0.0177429,0.02594 25,-0.0228128,0.0900154,-0.0274236,-0.0274891,-0.0572039,-0.0343838,-0 .0336226,-0.0823372,-0.068325,-0.0564195,-0.0359067,-0.0294643,-0.0374 395,0.0743507,-0.0294986,-0.0399979,0.066921,0.0473619,0.0743711,-0.03 05689,-0.0627245,0.1157444,-0.0358303,0.1161087,-0.0351438,0.0329795,- 0.054895,0.0497415,0.0006084,0.0814353,0.0476439,0.0296028,0.0485674,0 .0937652,-0.0252691,-0.0211556,0.0192739,0.1149704,-0.0058433,-0.04518 64,0.0692484,-0.0800713,-0.0489933,0.0853639,0.0905483,0.047372,-0.036 3367,-0.0300589,-0.0795526,-0.0777084,-0.0458988,-0.0180348,-0.0800967 ,-0.0363711,-0.0971205,-0.0430236,-0.863421,0.4180265,-0.2883737,0.417 2913,-0.749712,0.252023,-0.2260354,0.1972142,-0.5042139,0.3151815,0.02 09787,0.0270025,0.0204613,0.3215319,-0.0228685,0.0740923,-0.0637947,0. 1815362|Polar=48.2339693,-9.7352029,45.566662,-1.673345,1.3770922,48.6 717447|PolarDeriv=-1.9181466,0.46443,-1.271149,-0.2276007,-0.8043341,0 .2727016,1.1712964,-0.4590884,1.6354997,-0.800958,-0.40299,-0.2464098, 1.0170592,-1.0411029,0.7620974,0.0486514,-0.0304461,-4.4761491,0.68955 49,-0.3588601,0.3282435,3.027503,-0.0900112,-0.039067,-0.3329392,0.332 0109,-0.580299,-0.0844942,2.9980465,0.0011291,1.3527602,-0.778816,1.12 90378,-0.0449989,-0.0017488,10.7594018,2.5042659,1.0035758,0.8313527,- 1.7422318,-1.0288852,0.9830747,0.634394,1.0318966,3.7822005,-1.1750858 ,-2.323189,1.5581396,-0.7298649,-0.6666998,-1.2194408,1.4198346,1.9081 319,-4.2989979,0.7792796,-0.0276492,0.4618661,1.6966766,3.2033124,0.42 90682,-0.4969233,-0.1159729,-0.8308248,3.223795,2.4854895,-0.2635218,- 0.6666734,3.6844788,0.2684739,0.3873826,-0.2469001,3.9750112,-3.269486 8,-1.1921433,-0.5188389,-2.0722215,-1.1731303,-1.4617338,-0.960784,-0. 8666105,-2.6873322,-1.050139,-2.0324114,-1.2048058,-1.0764467,-0.67232 88,-0.9047936,-1.7326168,-1.6487764,-4.4868046,0.3344347,-0.832751,0.9 826336,-1.6348105,-3.3469595,-0.4645862,-1.0232858,0.8408047,0.1241598 ,-3.3392817,-2.4980134,0.2523655,0.0420889,-3.8978163,-0.9715188,-0.91 59133,0.669742,-2.8844625,3.2173159,1.3799082,0.3596051,2.1092104,1.10 70981,1.3756232,1.057178,0.9944509,2.8115524,1.1107469,2.1187123,1.130 2413,0.9632408,0.8716476,0.7799804,2.0126605,1.4390344,3.8892636,-2.59 30611,-1.1519453,-0.9519153,1.8104424,1.1079356,-0.9059823,-0.4435023, -1.2121261,-3.8265631,1.0915091,2.3672566,-1.4374175,0.5433919,0.85199 09,1.1761864,-1.1611956,-2.154742,3.6851766,5.5583926,-3.2786747,1.768 149,1.2232387,-0.9600989,0.2776635,-1.9460705,3.2948776,-4.5618654,-0. 9579385,0.9808703,-0.2839928,1.3207137,-1.3674684,0.9735568,1.7034381, -1.5468185,2.0741841,-1.677695,1.5214914,-0.8302907,0.4749335,3.803732 ,0.3216329,0.8751287,-1.6002899,1.1291266,3.8034364,1.4381634,-0.11845 58,-0.8844722,4.2453689,0.1906396,-0.4299742,0.5258175,1.8284516,3.937 1174,1.3351994,0.2972815,-2.2028355,-0.9700743,0.9206473,1.1385233,1.5 151148,2.9438726,-1.3031511,-1.6584692,1.0430377,-1.1154992,-0.9969032 ,-0.3367683,2.2858645,1.3717486,-3.7815497,-2.4419936,-1.4986912,-0.91 09482,-1.4288659,-1.1771248,-0.9509675,-0.3028244,-0.9449929,-4.222980 1,-0.8461379,-2.5207252,-1.1093864,-0.1129691,-0.8449603,-1.3595431,-1 .0610168,-2.4850619,-3.9939667,0.0640317,-0.677251,1.2428928,-2.613069 4,1.0592039,-0.1769247,-1.4201826,0.404145,0.2926895,1.0574496,-2.3262 374,0.1710225,-4.117091,3.6641283,-3.1026009,-0.3415621,0.3128719,-4.0 522913,-5.1840096,3.313361,-1.7888822,1.579631,-0.7306639,-0.5811497,2 .0499917,-3.2142198,3.9907635,-0.7297509,1.3734971,0.5080543,3.463762, -3.0515187,2.6146932,-2.1705538,1.8871474,1.7627328|HyperPolar=-10.335 6123,16.553978,-12.4406725,4.263679,11.0480927,-34.4843405,1.9061336,5 .0634835,-5.2610157,-26.965982|PG=C01 [X(C4H8O2)]|NImag=0||0.43589160, -0.18099723,0.38529747,-0.00618352,0.00124929,1.01684143,-0.10223111,0 .02248337,-0.01454713,0.07589007,0.02246531,-0.09611086,0.01604242,-0. 03986880,0.06521375,-0.00613222,0.00872376,-0.75347845,0.04224931,-0.0 4101740,0.86278229,-0.00846634,-0.01712067,0.01023053,-0.00040335,0.00 291805,0.00125968,0.11262389,0.00941363,0.01475511,-0.00897564,-0.0005 6379,-0.00321075,-0.00308964,0.08493580,0.17661409,0.01160171,0.017901 92,-0.01693996,0.00105485,-0.00464185,-0.00169713,-0.07703227,-0.10992 149,0.14471976,-0.12755522,0.02934866,0.03449154,0.01684275,0.00730184 ,0.00354228,-0.10549596,-0.07843987,0.07177311,0.51982785,0.02936085,- 0.11889101,-0.03000536,0.00725172,0.01884430,-0.00267751,-0.07883065,- 0.16105028,0.10073381,0.03233029,0.52787441,0.04069328,-0.03533879,-0. 11496736,0.01913615,-0.01608710,-0.04079680,0.07072982,0.09917017,-0.1 3110122,0.01849262,-0.01450824,0.53459957,0.01542313,0.01241604,0.0110 5160,-0.00360086,-0.00093157,0.00331107,-0.00984567,-0.00967784,-0.010 16079,-0.13749872,-0.07911770,-0.09203282,0.15087927,-0.01369827,-0.00 848228,-0.00905478,0.00250184,-0.00014087,-0.00089136,-0.01300999,-0.0 1266115,-0.01342199,-0.07925100,-0.12201713,-0.08387062,0.08601379,0.1 3045121,-0.01602777,-0.01322821,-0.01753645,0.00474663,-0.00057016,-0. 00167985,0.01129107,0.01096692,0.01257106,-0.09322524,-0.08514752,-0.1 3902394,0.10185892,0.09155030,0.15336024,-0.01840234,0.01441467,-0.003 12698,-0.00028922,-0.00128686,-0.00408460,0.01165765,-0.00885137,0.006 74697,-0.12652845,0.03956960,-0.03663913,-0.01380036,0.01303657,-0.009 33109,0.52516060,0.01399717,-0.01467107,0.00249071,-0.00133343,-0.0005 2896,0.00359159,0.01637803,-0.01381122,0.01055797,0.03956691,-0.118112 57,0.03269872,-0.01165205,0.01211044,-0.00775674,0.06960506,0.54305358 ,0.01146954,-0.01054115,0.01803238,0.00110234,-0.00095888,-0.00203453, -0.01339660,0.01098624,-0.00929903,-0.03706197,0.03307734,-0.11176767, -0.01287305,0.01267924,-0.00959658,0.00358401,-0.00168552,0.54591139,- 0.00008158,-0.00085858,-0.00406814,0.00111497,0.00007826,0.00212039,0. 00102168,0.00021260,0.00031877,-0.01483896,-0.01164789,-0.01316990,-0. 00219533,0.00362707,-0.00165838,-0.13401461,-0.08347014,-0.08911081,0. 14625001,0.00033412,0.00092684,0.00003762,0.00040121,-0.00041381,-0.00 009113,-0.00068510,0.00112993,-0.00030902,0.01353239,0.01159888,0.0136 5768,0.00370464,-0.00204480,0.00202458,-0.08520388,-0.13150139,-0.0864 9369,0.08693818,0.14237757,0.00068507,-0.00036710,-0.00086869,0.000477 30,-0.00013060,0.00075953,0.00038154,-0.00039714,0.00009701,-0.0107294 9,-0.00777277,-0.01011778,-0.00175853,0.00203895,-0.00074970,-0.089806 18,-0.08587874,-0.14406792,0.09855044,0.09563912,0.15665297,0.00099397 ,0.00047357,-0.00051040,-0.00041002,0.00020180,0.00032229,-0.00285604, 0.00363392,-0.00218352,0.01109420,0.01697218,-0.01434894,0.00116929,-0 .00067293,0.00036214,-0.11352738,-0.08612105,0.07304081,-0.00977966,-0 .01276861,0.01125052,0.12410956,-0.00078803,-0.00014295,0.00398251,-0. 00008554,0.00116361,-0.00206318,0.00354291,-0.00135553,0.00144937,-0.0 0875547,-0.01475042,0.01103053,0.00022599,0.00097937,-0.00025271,-0.08 437465,-0.15995875,0.09696859,-0.00925372,-0.01252763,0.01049543,0.088 00434,0.17335401,0.00045655,-0.00064308,-0.00077083,0.00014883,-0.0003 7267,0.00071600,-0.00220855,0.00156687,-0.00076677,0.00659424,0.011866 11,-0.00973287,0.00047836,-0.00033387,0.00010161,0.07236666,0.09751687 ,-0.13585960,-0.00969111,-0.01337005,0.01247408,-0.08089406,-0.1074074 5,0.14756925,0.00030504,0.00034745,-0.00160454,-0.00016458,0.00002412, 0.00048983,0.00012326,0.00013237,-0.00009386,-0.00130704,0.00145910,0. 00426516,0.00038561,-0.00027295,0.00021528,-0.01256038,0.01011478,-0.0 0999724,0.00093129,-0.00018643,0.00010255,0.00011922,-0.00062739,-0.00 032336,0.17289036,0.00030577,0.00037402,0.00139723,0.00003206,-0.00015 202,-0.00042852,-0.00029916,0.00037979,-0.00022984,0.00149800,-0.00079 374,-0.00367244,0.00016176,0.00009736,0.00012999,0.00954448,-0.0099088 2,0.00851074,-0.00051232,-0.00000659,0.00030379,-0.00027395,0.00081437 ,-0.00015134,-0.11174372,0.14829281,0.00067800,-0.00061035,0.00122079, -0.00010887,0.00009622,-0.00008012,-0.00011031,-0.00023843,-0.00006571 ,0.00217532,-0.00183884,-0.00335904,0.00023795,0.00013460,-0.00004710, 0.01608614,-0.01445581,0.01241189,-0.00069621,0.00044532,0.00095694,-0 .00056075,0.00061812,0.00094909,0.09089906,-0.08156466,0.12020496,-0.0 0157933,0.00140079,-0.00367245,0.00073964,-0.00003395,0.00068502,0.001 59646,-0.00135254,0.00032223,-0.01748371,0.01467660,0.01497933,0.00079 135,-0.00033744,0.00103732,-0.11894780,0.03060848,0.04305425,0.0124172 6,-0.00890576,-0.01150412,-0.01056516,0.00992487,0.01154508,-0.1611821 8,0.09975613,-0.08510833,0.54518727,0.00139112,-0.00133605,0.00329743, -0.00000297,0.00073057,-0.00061223,-0.00018149,0.00059342,-0.00102251, 0.01511272,-0.01352335,-0.01347830,-0.00142741,0.00137358,-0.00019743, 0.03055952,-0.10924498,-0.03682639,0.01282225,-0.00992511,-0.01277818, -0.01236472,0.01250599,0.01342692,0.09974290,-0.13937040,0.07627420,0. 02305938,0.55275285,-0.00197222,0.00182197,-0.00493960,0.00051196,-0.0 0045372,0.00128861,-0.00072755,0.00038952,0.00064435,-0.00762829,0.006 45577,0.01283073,-0.00051081,0.00068232,0.00065585,0.04430195,-0.03794 736,-0.13236839,0.01360156,-0.00988276,-0.01371534,0.01131211,-0.01137 583,-0.01319421,-0.08430604,0.07556021,-0.11258096,0.03877023,-0.03331 000,0.53544226,0.00026887,0.00026029,0.00066668,-0.00014612,0.00014944 ,-0.00052129,-0.00019489,0.00084332,-0.00035529,0.00076465,-0.00169357 ,0.00026773,-0.00011938,-0.00004193,0.00005801,-0.01092741,-0.01265236 ,0.01084523,0.00088688,0.00035933,-0.00053521,-0.00131830,0.00272658,0 .00248107,0.01316866,0.01422945,-0.01258338,-0.11924277,-0.08576087,0. 07536718,0.12672262,-0.00011774,0.00008465,-0.00048299,0.00006755,-0.0 0020358,0.00012300,-0.00039438,-0.00003272,0.00025140,-0.00010971,0.00 146581,-0.00053051,-0.00001151,-0.00011444,0.00008746,0.01010134,0.012 40850,-0.01018619,-0.00053588,0.00092152,0.00066454,0.00286512,-0.0009 7557,-0.00261408,-0.01044722,-0.01235969,0.00954772,-0.08608619,-0.156 51073,0.09487440,0.09328479,0.16757844,-0.00040300,-0.00000831,-0.0004 7440,0.00017233,-0.00023891,0.00027747,0.00041400,-0.00060330,0.000565 16,-0.00120880,0.00066423,0.00058057,0.00002631,-0.00011517,0.00003883 ,0.01188624,0.01484169,-0.01366699,-0.00071338,0.00035928,0.00037131,0 .00261352,-0.00315912,-0.00198585,0.00871098,0.01006144,-0.00945226,0. 07529201,0.09457838,-0.13363794,-0.08656989,-0.10302538,0.14409563,0.0 0006370,-0.00016148,0.00057607,-0.00023967,0.00006939,-0.00019668,-0.0 0011016,-0.00000640,-0.00008261,0.00169119,-0.00003736,0.00057904,-0.0 0010493,-0.00036172,-0.00031354,0.01238988,0.01307370,0.01237642,-0.00 182645,0.00278668,0.00297608,0.00097215,-0.00052525,-0.00072654,-0.011 99650,-0.01323812,-0.01145852,-0.13059879,-0.08404555,-0.08654998,-0.0 0981732,-0.00848973,-0.01038904,0.13945374,0.00023472,0.00027724,-0.00 058694,0.00013268,-0.00012385,0.00050093,-0.00004283,-0.00012390,-0.00 007229,-0.00154955,0.00052427,-0.00024242,0.00083457,-0.00013719,0.000 31911,-0.00915493,-0.01030105,-0.00958011,0.00263912,-0.00050133,-0.00 203168,0.00036885,0.00083933,0.00046472,0.01091810,0.01318728,0.012065 15,-0.08373245,-0.13715762,-0.08868720,-0.01171035,-0.01237611,-0.0132 4701,0.09103296,0.14594979,-0.00003535,0.00040513,-0.00048367,0.000259 16,-0.00015091,0.00029511,0.00011404,-0.00001640,0.00003688,-0.0008277 3,0.00111055,0.00058875,0.00065625,-0.00036207,0.00057070,-0.01286950, -0.01330466,-0.01424332,0.00353519,-0.00209213,-0.00194390,-0.00042795 ,0.00066483,0.00037582,-0.00866468,-0.00965072,-0.00984181,-0.08625984 ,-0.08858064,-0.14160256,0.01104008,0.01118196,0.01317586,0.09334255,0 .10095228,0.15295597,-0.16878755,0.09138820,-0.05162440,0.00957227,0.0 1784517,-0.04434997,-0.00020123,0.00028093,-0.00138405,-0.01884533,0.0 2537811,-0.00764353,-0.00181639,0.00233602,0.00054124,-0.00033837,0.00 125136,0.00545026,0.00024069,-0.00024271,-0.00008518,0.00002062,-0.000 16775,-0.00020638,-0.00062198,0.00049617,0.00041729,-0.00083434,0.0008 2164,-0.00174688,-0.00004859,-0.00010020,0.00016816,0.00009735,0.00006 284,0.00018186,0.32750827,0.09132710,-0.14378154,0.04537330,0.01791864 ,0.01408310,0.03906454,0.00258325,-0.00148152,-0.00075430,0.02517411,- 0.01162461,0.00660680,0.00004340,0.00010535,0.00146543,0.00136317,0.00 012013,-0.00467123,-0.00018516,-0.00001673,0.00019049,-0.00026453,0.00 016293,0.00005359,0.00049523,-0.00047846,-0.00035960,0.00076083,-0.000 65753,0.00150991,0.00004465,0.00009752,-0.00015283,-0.00007360,-0.0000 5349,-0.00015139,-0.25032798,0.25726287,-0.02414205,0.02140708,-0.1482 2405,-0.05641711,0.04955832,-0.06098698,-0.00076954,0.00003260,0.00143 246,0.01569317,-0.01375013,0.01228255,-0.00013481,0.00078993,0.0015165 7,0.00145927,-0.00119160,-0.00390445,0.00095860,0.00015667,0.00011756, -0.00005213,-0.00094102,0.00009000,0.00033762,-0.00029260,-0.00033452, 0.00094109,-0.00084595,0.00124184,-0.00016686,0.00011576,0.00012902,-0 .00014096,0.00015005,0.00013278,-0.07706570,0.06513153,0.47078712,-0.0 2584284,0.02660491,0.02832114,0.00332522,-0.00893219,0.00130489,0.0005 5070,-0.00056073,-0.00052524,-0.00066726,0.00432873,-0.00530881,0.0003 3299,0.00013093,0.00044540,0.00012816,0.00063354,0.00151681,-0.0001261 9,-0.00006406,-0.00000479,-0.00002246,0.00015313,-0.00002080,-0.000090 78,0.00004343,0.00013262,-0.00029789,0.00027348,-0.00042322,0.00000312 ,-0.00002624,0.00000057,0.00002581,-0.00003373,-0.00004407,-0.14594542 ,0.11114088,0.13949942,0.16862683,0.02677149,-0.01829957,-0.02476479,- 0.00893455,0.00084937,-0.00113285,0.00020622,0.00025475,-0.00052118,0. 00424067,0.00045544,0.00456453,-0.00058210,0.00048055,0.00060898,0.000 67729,0.00034615,-0.00127899,0.00014621,-0.00001735,0.00002387,-0.0000 5399,-0.00010878,-0.00000254,0.00004367,-0.00007592,-0.00011364,0.0002 6126,-0.00023065,0.00036277,-0.00003876,0.00001640,0.00004500,-0.00002 352,-0.00000338,-0.00000586,0.11097821,-0.11373803,-0.12032067,-0.1336 9208,0.13007103,-0.01068800,0.00922784,0.02258886,0.00121426,-0.001074 79,-0.00536516,-0.00017587,0.00012971,-0.00019687,-0.00208075,0.001792 56,-0.00001549,-0.00014966,0.00017453,-0.00018122,-0.00057376,0.000522 88,0.00045283,0.00002298,-0.00008148,0.00003393,0.00007637,-0.00001011 ,0.00003427,-0.00003075,0.00002672,0.00001783,-0.00008183,0.00007467,- 0.00006465,0.00000595,-0.00000708,-0.00001640,0.00000770,-0.00000460,- 0.00001662,0.17734728,-0.15330623,-0.27427989,-0.16489391,0.14253536,0 .25700858||-0.00017587,0.00004593,-0.00026737,0.00003701,0.00002105,0. 00021009,0.00001771,0.00002606,-0.00002394,0.00007522,-0.00005521,-0.0 0001021,-0.00002247,0.00000264,-0.00002390,-0.00007963,0.00007586,0.00 003204,0.00001431,-0.00000046,0.00000734,0.00000253,-0.00001712,0.0000 0661,0.00002208,-0.00001890,-0.00000963,0.00006359,-0.00005764,-0.0000 3076,-0.00001291,-0.00000816,0.00000980,0.00000699,0.00001242,0.000010 78,0.00012294,-0.00009030,0.00004432,-0.00007151,0.00006383,0.00004483 |||@ ... FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER Job cpu time: 0 days 0 hours 30 minutes 44.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Dec 13 23:37:23 2010.