Entering Gaussian System, Link 0=g03 Input=a0011.gjf Output=a0011.log Initial command: l1.exe .\gxx.inp a0011.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3228. 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 12-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; -------------------------------------- Dimethyl sulfate (Dimethylsulfuric aci -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -0.15706 0.00008 -1.45534 S -0.17388 -0.00018 0.16258 O 1.44152 -0.00083 0.25434 O -0.70993 1.25797 0.66485 C 1.95733 0.00529 1.60868 H 1.63326 0.90801 2.13337 H 3.0406 0.00352 1.4908 H 1.6315 -0.89163 2.14222 C -1.47375 -0.00436 -2.06083 H -2.02042 -0.90605 -1.77215 H -1.28347 -0.00357 -3.13375 H -2.02654 0.8936 -1.77207 O -0.71132 -1.25804 0.66404 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 8 0 -0.157059 0.000078 -1.455337 2 16 0 -0.173881 -0.000176 0.162584 3 8 0 1.441524 -0.000833 0.254339 4 8 0 -0.709928 1.257967 0.664854 5 6 0 1.957328 0.005289 1.608679 6 1 0 1.633256 0.908009 2.133368 7 1 0 3.040596 0.003516 1.490798 8 1 0 1.631503 -0.891633 2.142221 9 6 0 -1.473754 -0.004357 -2.060832 10 1 0 -2.020425 -0.906051 -1.772153 11 1 0 -1.283467 -0.003571 -3.133752 12 1 0 -2.026537 0.893604 -1.772068 13 8 0 -0.711322 -1.258043 0.664039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.618009 0.000000 3 O 2.340611 1.618009 0.000000 4 O 2.526492 1.456896 2.526231 0.000000 5 C 3.722748 2.575513 1.449251 3.094230 0.000000 6 H 4.111979 2.823922 2.096069 2.787385 1.093264 7 H 4.347956 3.478078 2.021356 4.040081 1.089664 8 H 4.115402 2.823663 2.096120 3.505096 1.093297 9 C 1.449251 2.575513 3.722750 3.099396 5.023716 10 H 2.096085 2.823747 4.112321 3.512746 5.299348 11 H 2.021356 3.478078 4.347958 4.043493 5.743995 12 H 2.096104 2.823837 4.115068 2.793709 5.299975 13 O 2.526229 1.456891 2.526495 2.516011 3.100007 6 7 8 9 10 6 H 0.000000 7 H 1.792096 0.000000 8 H 1.799665 1.791978 0.000000 9 C 5.298796 5.743996 5.300522 0.000000 10 H 5.647415 6.090000 5.353421 1.093269 0.000000 11 H 6.089401 6.331195 6.092750 1.089664 1.792074 12 H 5.352263 6.092157 5.647122 1.093293 1.799666 13 O 3.513938 4.043754 2.794300 3.094826 2.787953 11 12 13 11 H 0.000000 12 H 1.791999 0.000000 13 O 4.040330 3.506279 0.000000 Stoichiometry C2H6O4S Framework group C1[X(C2H6O4S)] Deg. of freedom 33 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 8 0 1.170300 -0.879244 0.001721 2 16 0 0.000000 0.238051 0.000035 3 8 0 -1.170304 -0.879233 -0.004032 4 8 0 -0.003372 0.971526 1.258823 5 6 0 -2.511859 -0.331015 -0.000199 6 1 0 -2.675645 0.263253 0.902711 7 1 0 -3.165598 -1.202781 -0.004095 8 1 0 -2.677193 0.272172 -0.896932 9 6 0 2.511857 -0.331018 0.000545 10 1 0 2.676224 0.266250 -0.900283 11 1 0 3.165594 -1.202794 0.001913 12 1 0 2.676614 0.269180 0.899380 13 8 0 0.003380 0.974214 -1.257177 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3368651 1.6947282 1.6464183 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom O1 Shell 1 S 6 bf 1 - 1 2.211546144755 -1.661529978326 0.003251340209 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 O1 Shell 2 SP 3 bf 2 - 5 2.211546144755 -1.661529978326 0.003251340209 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 O1 Shell 3 SP 1 bf 6 - 9 2.211546144755 -1.661529978326 0.003251340209 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 2.211546144755 -1.661529978326 0.003251340209 0.8000000000D+00 0.1000000000D+01 Atom S2 Shell 5 S 6 bf 16 - 16 0.000000000000 0.449850983273 0.000065838400 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 Atom S2 Shell 6 SP 6 bf 17 - 20 0.000000000000 0.449850983273 0.000065838400 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 Atom S2 Shell 7 SP 3 bf 21 - 24 0.000000000000 0.449850983273 0.000065838400 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 Atom S2 Shell 8 SP 1 bf 25 - 28 0.000000000000 0.449850983273 0.000065838400 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S2 Shell 9 D 1 bf 29 - 34 0.000000000000 0.449850983273 0.000065838400 0.6500000000D+00 0.1000000000D+01 Atom O3 Shell 10 S 6 bf 35 - 35 -2.211554970791 -1.661510490565 -0.007618585496 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 O3 Shell 11 SP 3 bf 36 - 39 -2.211554970791 -1.661510490565 -0.007618585496 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 O3 Shell 12 SP 1 bf 40 - 43 -2.211554970791 -1.661510490565 -0.007618585496 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 13 D 1 bf 44 - 49 -2.211554970791 -1.661510490565 -0.007618585496 0.8000000000D+00 0.1000000000D+01 Atom O4 Shell 14 S 6 bf 50 - 50 -0.006371261139 1.835918463448 2.378830428410 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 O4 Shell 15 SP 3 bf 51 - 54 -0.006371261139 1.835918463448 2.378830428410 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 O4 Shell 16 SP 1 bf 55 - 58 -0.006371261139 1.835918463448 2.378830428410 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 17 D 1 bf 59 - 64 -0.006371261139 1.835918463448 2.378830428410 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 18 S 6 bf 65 - 65 -4.746726191887 -0.625527030208 -0.000376436124 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 19 SP 3 bf 66 - 69 -4.746726191887 -0.625527030208 -0.000376436124 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 20 SP 1 bf 70 - 73 -4.746726191887 -0.625527030208 -0.000376436124 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 21 D 1 bf 74 - 79 -4.746726191887 -0.625527030208 -0.000376436124 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 22 S 3 bf 80 - 80 -5.056236767375 0.497475776388 1.705875863391 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 23 S 1 bf 81 - 81 -5.056236767375 0.497475776388 1.705875863391 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 24 S 3 bf 82 - 82 -5.982113922534 -2.272927571113 -0.007738998196 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 25 S 1 bf 83 - 83 -5.982113922534 -2.272927571113 -0.007738998196 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 26 S 3 bf 84 - 84 -5.059160947390 0.514330634084 -1.694955797108 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 27 S 1 bf 85 - 85 -5.059160947390 0.514330634084 -1.694955797108 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 28 S 6 bf 86 - 86 4.746720939222 -0.625533685268 0.001029725728 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 C9 Shell 29 SP 3 bf 87 - 90 4.746720939222 -0.625533685268 0.001029725728 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 C9 Shell 30 SP 1 bf 91 - 94 4.746720939222 -0.625533685268 0.001029725728 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 31 D 1 bf 95 - 100 4.746720939222 -0.625533685268 0.001029725728 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 32 S 3 bf 101 - 101 5.057330495847 0.503139453983 -1.701287893970 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 33 S 1 bf 102 - 102 5.057330495847 0.503139453983 -1.701287893970 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 34 S 3 bf 103 - 103 5.982104876340 -2.272951522688 0.003614241880 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 35 S 1 bf 104 - 104 5.982104876340 -2.272951522688 0.003614241880 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 36 S 3 bf 105 - 105 5.058067016217 0.508677251026 1.699582822031 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 37 S 1 bf 106 - 106 5.058067016217 0.508677251026 1.699582822031 0.1612777588D+00 0.1000000000D+01 Atom O13 Shell 38 S 6 bf 107 - 107 0.006387584704 1.840997572794 -2.375721106881 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 39 SP 3 bf 108 - 111 0.006387584704 1.840997572794 -2.375721106881 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 40 SP 1 bf 112 - 115 0.006387584704 1.840997572794 -2.375721106881 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O13 Shell 41 D 1 bf 116 - 121 0.006387584704 1.840997572794 -2.375721106881 0.8000000000D+00 0.1000000000D+01 There are 121 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. 121 basis functions, 244 primitive gaussians, 121 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 456.8169234966 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 121 RedAO= T NBF= 121 NBsUse= 121 1.00D-06 NBFU= 121 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -778.816451329 A.U. after 14 cycles Convg = 0.4502D-08 -V/T = 2.0063 S**2 = 0.0000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 121 NOA= 33 NOB= 33 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 42 degrees of freedom in the 1st order CPHF. 39 vectors were produced by pass 0. AX will form 39 AO Fock derivatives at one time. 39 vectors were produced by pass 1. 39 vectors were produced by pass 2. 39 vectors were produced by pass 3. 39 vectors were produced by pass 4. 27 vectors were produced by pass 5. 6 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.80D-15 Conv= 1.00D-12. Inverted reduced A of dimension 229 with in-core refinement. Isotropic polarizability for W= 0.000000 49.81 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.16548 -19.21619 -19.21619 -19.16499 -19.16499 Alpha occ. eigenvalues -- -10.26255 -10.26254 -8.18495 -6.15037 -6.15019 Alpha occ. eigenvalues -- -6.14790 -1.17967 -1.06701 -1.04949 -1.02271 Alpha occ. eigenvalues -- -0.77267 -0.71399 -0.62275 -0.56963 -0.52972 Alpha occ. eigenvalues -- -0.50560 -0.48257 -0.48019 -0.45479 -0.45373 Alpha occ. eigenvalues -- -0.41485 -0.40959 -0.35950 -0.35393 -0.35180 Alpha occ. eigenvalues -- -0.34127 -0.31056 -0.29712 Alpha virt. eigenvalues -- 0.02556 0.05544 0.06729 0.11119 0.11851 Alpha virt. eigenvalues -- 0.12269 0.12663 0.13536 0.15050 0.15987 Alpha virt. eigenvalues -- 0.18187 0.20536 0.33351 0.35480 0.39581 Alpha virt. eigenvalues -- 0.42168 0.45948 0.49030 0.53665 0.56110 Alpha virt. eigenvalues -- 0.56121 0.63198 0.67188 0.69910 0.77290 Alpha virt. eigenvalues -- 0.77908 0.80817 0.81770 0.84086 0.84889 Alpha virt. eigenvalues -- 0.85861 0.88999 0.89698 0.92189 0.98580 Alpha virt. eigenvalues -- 0.99564 0.99718 1.01787 1.06027 1.07242 Alpha virt. eigenvalues -- 1.09214 1.09292 1.14020 1.18279 1.23272 Alpha virt. eigenvalues -- 1.24473 1.35523 1.42862 1.46235 1.50149 Alpha virt. eigenvalues -- 1.52002 1.53358 1.61122 1.66667 1.71739 Alpha virt. eigenvalues -- 1.71835 1.74388 1.79533 1.79690 1.80545 Alpha virt. eigenvalues -- 1.82262 1.97321 1.97656 2.07543 2.07938 Alpha virt. eigenvalues -- 2.08844 2.09924 2.11453 2.12284 2.18080 Alpha virt. eigenvalues -- 2.27821 2.28127 2.29647 2.33123 2.35455 Alpha virt. eigenvalues -- 2.44641 2.52724 2.73900 2.76966 2.77491 Alpha virt. eigenvalues -- 2.80490 3.67783 3.79408 3.93014 4.00231 Alpha virt. eigenvalues -- 4.07085 4.21254 4.25893 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -89.16548 -19.21619 -19.21619 -19.16499 -19.16499 1 1 O 1S -0.00002 0.66082 0.74080 0.00001 0.00003 2 2S -0.00005 0.01698 0.01943 -0.00002 -0.00007 3 2PX -0.00001 0.00011 0.00014 0.00000 0.00001 4 2PY -0.00003 0.00058 0.00072 0.00001 0.00002 5 2PZ 0.00000 0.00000 0.00000 -0.00007 0.00002 6 3S 0.00072 0.00972 0.00835 0.00016 0.00055 7 3PX -0.00014 -0.00027 -0.00014 -0.00010 -0.00032 8 3PY 0.00029 0.00033 -0.00013 0.00003 0.00012 9 3PZ 0.00000 0.00000 0.00000 0.00040 -0.00012 10 4XX -0.00011 -0.00581 -0.00597 0.00000 -0.00001 11 4YY -0.00013 -0.00564 -0.00605 -0.00002 -0.00005 12 4ZZ -0.00006 -0.00557 -0.00598 -0.00001 -0.00005 13 4XY 0.00013 -0.00007 -0.00001 -0.00001 -0.00002 14 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00001 15 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00001 16 2 S 1S 0.99612 0.00001 0.00000 0.00001 0.00002 17 2S 0.01486 0.00001 0.00000 -0.00001 -0.00004 18 2PX 0.00000 0.00000 -0.00008 0.00000 0.00000 19 2PY -0.00004 0.00008 0.00000 0.00000 0.00002 20 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 21 3S -0.02421 0.00007 0.00000 0.00034 0.00115 22 3PX 0.00000 -0.00001 0.00026 0.00000 0.00000 23 3PY 0.00008 -0.00027 -0.00002 0.00001 0.00002 24 3PZ 0.00000 0.00000 0.00000 0.00025 -0.00007 25 4S 0.00168 -0.00383 -0.00022 -0.00149 -0.00508 26 4PX 0.00000 0.00005 -0.00085 0.00000 0.00000 27 4PY 0.00016 0.00214 0.00012 -0.00031 -0.00107 28 4PZ 0.00000 0.00000 -0.00001 -0.00246 0.00072 29 5XX 0.00855 0.00029 0.00002 -0.00005 -0.00016 30 5YY 0.00860 0.00034 0.00002 -0.00008 -0.00027 31 5ZZ 0.00865 -0.00007 0.00000 -0.00005 -0.00017 32 5XY 0.00000 0.00002 -0.00032 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00011 -0.00003 35 3 O 1S -0.00002 0.74070 -0.66093 0.00001 0.00003 36 2S -0.00005 0.01908 -0.01738 -0.00002 -0.00007 37 2PX 0.00001 -0.00012 0.00013 0.00000 -0.00001 38 2PY -0.00003 0.00066 -0.00065 0.00001 0.00002 39 2PZ 0.00000 0.00000 0.00000 -0.00007 0.00002 40 3S 0.00072 0.01061 -0.00720 0.00016 0.00055 41 3PX 0.00014 0.00028 -0.00011 0.00009 0.00032 42 3PY 0.00029 0.00031 0.00017 0.00003 0.00012 43 3PZ 0.00000 0.00000 0.00000 0.00040 -0.00012 44 4XX -0.00011 -0.00645 0.00528 0.00000 -0.00001 45 4YY -0.00013 -0.00630 0.00537 -0.00002 -0.00005 46 4ZZ -0.00006 -0.00621 0.00531 -0.00001 -0.00005 47 4XY -0.00013 0.00007 0.00000 0.00001 0.00002 48 4XZ 0.00000 0.00000 0.00000 0.00003 -0.00001 49 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00001 50 4 O 1S 0.00002 -0.00006 0.00000 0.87132 0.47574 51 2S 0.00001 -0.00007 0.00000 0.02259 0.01220 52 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 53 2PY 0.00007 0.00004 0.00000 -0.00042 -0.00028 54 2PZ 0.00011 -0.00006 0.00000 -0.00078 -0.00038 55 3S 0.00035 0.00060 0.00004 0.01080 0.00668 56 3PX 0.00000 -0.00001 0.00010 0.00000 0.00000 57 3PY -0.00017 -0.00047 -0.00003 -0.00042 -0.00007 58 3PZ -0.00023 -0.00002 0.00000 -0.00029 -0.00067 59 4XX 0.00006 -0.00005 0.00000 -0.00710 -0.00395 60 4YY -0.00001 0.00000 0.00000 -0.00706 -0.00397 61 4ZZ -0.00015 -0.00004 0.00000 -0.00707 -0.00392 62 4XY 0.00000 0.00000 0.00007 0.00000 0.00000 63 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 64 4YZ -0.00013 0.00004 0.00000 0.00001 0.00005 65 5 C 1S -0.00002 0.00000 0.00000 -0.00001 -0.00003 66 2S -0.00005 0.00008 -0.00007 -0.00004 -0.00015 67 2PX -0.00007 0.00022 -0.00024 0.00000 0.00000 68 2PY -0.00002 -0.00014 0.00016 -0.00001 -0.00005 69 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 70 3S 0.00014 -0.00127 0.00076 0.00020 0.00071 71 3PX -0.00005 -0.00043 0.00024 0.00010 0.00034 72 3PY 0.00010 0.00035 -0.00050 0.00010 0.00036 73 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 74 4XX -0.00006 0.00030 -0.00025 0.00000 -0.00001 75 4YY -0.00001 0.00007 -0.00003 -0.00001 -0.00004 76 4ZZ -0.00005 0.00001 -0.00003 -0.00001 -0.00004 77 4XY 0.00001 -0.00016 0.00011 0.00001 0.00002 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 80 6 H 1S 0.00000 0.00005 0.00000 0.00003 -0.00004 81 2S -0.00014 0.00009 0.00002 -0.00008 -0.00015 82 7 H 1S -0.00001 0.00010 -0.00009 0.00000 0.00000 83 2S 0.00004 0.00010 -0.00016 0.00005 0.00018 84 8 H 1S 0.00000 0.00005 0.00000 -0.00005 -0.00002 85 2S -0.00014 0.00009 0.00002 -0.00001 -0.00017 86 9 C 1S -0.00002 0.00000 0.00000 -0.00001 -0.00003 87 2S -0.00005 0.00007 0.00008 -0.00004 -0.00015 88 2PX 0.00007 -0.00019 -0.00027 0.00000 0.00000 89 2PY -0.00002 -0.00012 -0.00018 -0.00002 -0.00005 90 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 91 3S 0.00014 -0.00118 -0.00090 0.00021 0.00070 92 3PX 0.00005 0.00040 0.00029 -0.00010 -0.00034 93 3PY 0.00010 0.00029 0.00054 0.00011 0.00035 94 3PZ 0.00000 0.00000 0.00000 0.00002 -0.00001 95 4XX -0.00006 0.00026 0.00028 0.00000 -0.00001 96 4YY -0.00001 0.00006 0.00004 -0.00001 -0.00004 97 4ZZ -0.00005 0.00001 0.00003 -0.00001 -0.00004 98 4XY -0.00001 0.00014 0.00012 -0.00001 -0.00002 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 101 10 H 1S 0.00000 0.00005 0.00001 -0.00005 -0.00002 102 2S -0.00014 0.00009 -0.00001 -0.00002 -0.00017 103 11 H 1S -0.00001 0.00009 0.00010 0.00000 0.00000 104 2S 0.00004 0.00008 0.00017 0.00005 0.00018 105 12 H 1S 0.00000 0.00005 0.00001 0.00003 -0.00005 106 2S -0.00014 0.00009 -0.00001 -0.00008 -0.00015 107 13 O 1S 0.00002 -0.00006 0.00000 -0.47579 0.87129 108 2S 0.00001 -0.00007 0.00000 -0.01241 0.02248 109 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 110 2PY 0.00007 0.00004 0.00000 0.00020 -0.00047 111 2PZ -0.00011 0.00006 0.00000 -0.00045 0.00074 112 3S 0.00035 0.00060 0.00003 -0.00548 0.01146 113 3PX 0.00000 -0.00001 0.00010 0.00000 0.00000 114 3PY -0.00017 -0.00047 -0.00003 0.00031 -0.00028 115 3PZ 0.00023 0.00002 0.00000 0.00012 0.00072 116 4XX 0.00006 -0.00005 0.00000 0.00384 -0.00717 117 4YY -0.00001 0.00000 0.00000 0.00379 -0.00716 118 4ZZ -0.00015 -0.00004 0.00000 0.00383 -0.00712 119 4XY 0.00000 0.00000 0.00007 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 121 4YZ 0.00013 -0.00004 0.00000 -0.00002 -0.00005 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.26255 -10.26254 -8.18495 -6.15037 -6.15019 1 1 O 1S 0.00004 -0.00005 0.00014 0.00004 -0.00001 2 2S -0.00003 0.00001 0.00095 0.00098 -0.00086 3 2PX 0.00002 -0.00009 0.00006 0.00016 0.00007 4 2PY -0.00003 0.00001 0.00017 0.00015 -0.00008 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00068 0.00100 -0.00475 -0.00388 0.00430 7 3PX -0.00010 0.00032 0.00141 0.00069 -0.00324 8 3PY 0.00028 -0.00019 -0.00261 -0.00318 0.00243 9 3PZ 0.00000 0.00000 0.00001 0.00000 -0.00001 10 4XX 0.00041 -0.00049 0.00016 0.00019 0.00055 11 4YY 0.00009 -0.00008 0.00029 -0.00039 -0.00044 12 4ZZ -0.00004 0.00006 0.00079 0.00089 -0.00047 13 4XY 0.00019 -0.00021 0.00028 0.00040 -0.00062 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 S 1S 0.00000 0.00000 -0.27995 0.00000 -0.00129 17 2S -0.00001 -0.00011 1.02316 0.00000 0.00502 18 2PX 0.00001 0.00000 0.00000 0.99104 -0.00002 19 2PY 0.00000 0.00000 -0.00439 0.00001 0.99094 20 2PZ 0.00000 0.00000 -0.00001 0.00270 0.00126 21 3S -0.00002 -0.00046 0.07101 0.00000 0.00017 22 3PX 0.00017 -0.00001 0.00000 0.03155 0.00000 23 3PY 0.00000 0.00005 -0.00076 0.00000 0.03188 24 3PZ 0.00000 0.00000 0.00000 0.00008 0.00004 25 4S 0.00014 0.00259 -0.00740 0.00000 -0.00176 26 4PX -0.00290 0.00016 0.00000 -0.01059 0.00000 27 4PY 0.00002 0.00033 -0.00085 0.00000 -0.00247 28 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 29 5XX 0.00001 0.00017 -0.01438 0.00000 -0.00129 30 5YY -0.00001 -0.00010 -0.01416 0.00000 -0.00095 31 5ZZ -0.00001 -0.00012 -0.01419 0.00000 0.00256 32 5XY 0.00006 0.00000 0.00000 -0.00215 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 O 1S -0.00005 -0.00005 0.00014 -0.00004 -0.00001 36 2S 0.00003 0.00001 0.00095 -0.00098 -0.00086 37 2PX 0.00003 0.00009 -0.00006 0.00016 -0.00007 38 2PY 0.00003 0.00000 0.00017 -0.00015 -0.00008 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00079 0.00093 -0.00475 0.00388 0.00430 41 3PX -0.00014 -0.00030 -0.00141 0.00069 0.00324 42 3PY -0.00030 -0.00015 -0.00261 0.00318 0.00243 43 3PZ 0.00000 0.00000 -0.00001 0.00001 0.00001 44 4XX -0.00046 -0.00044 0.00016 -0.00019 0.00055 45 4YY -0.00010 -0.00007 0.00029 0.00039 -0.00044 46 4ZZ 0.00004 0.00006 0.00079 -0.00089 -0.00047 47 4XY 0.00021 0.00019 -0.00028 0.00040 0.00062 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 O 1S 0.00000 0.00006 -0.00011 0.00000 -0.00019 51 2S 0.00001 0.00025 0.00039 0.00000 0.00044 52 2PX -0.00008 0.00001 0.00000 -0.00020 0.00000 53 2PY 0.00000 0.00002 -0.00018 0.00000 -0.00002 54 2PZ 0.00000 -0.00002 -0.00028 0.00000 -0.00023 55 3S -0.00007 -0.00137 -0.00291 -0.00001 -0.00307 56 3PX 0.00062 -0.00004 0.00000 0.00041 -0.00001 57 3PY 0.00000 0.00000 0.00162 0.00000 0.00026 58 3PZ 0.00001 0.00027 0.00237 0.00000 0.00293 59 4XX 0.00001 0.00017 0.00016 0.00000 0.00019 60 4YY 0.00001 0.00017 0.00018 0.00000 0.00064 61 4ZZ 0.00001 0.00016 0.00032 0.00000 -0.00040 62 4XY -0.00002 0.00000 0.00000 0.00029 0.00000 63 4XZ -0.00008 0.00000 0.00000 0.00045 0.00000 64 4YZ 0.00000 0.00004 0.00001 0.00000 0.00024 65 5 C 1S 0.73887 0.66330 0.00003 0.00000 0.00003 66 2S 0.03673 0.03286 -0.00008 0.00034 0.00022 67 2PX 0.00077 0.00059 0.00027 -0.00036 -0.00006 68 2PY -0.00014 -0.00015 0.00002 -0.00002 0.00001 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S -0.01081 -0.00930 0.00023 -0.00153 -0.00058 71 3PX -0.00081 -0.00022 0.00097 -0.00255 -0.00018 72 3PY -0.00061 -0.00017 0.00027 -0.00065 -0.00093 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XX -0.00666 -0.00602 0.00041 -0.00061 -0.00017 75 4YY -0.00668 -0.00607 -0.00007 0.00010 0.00020 76 4ZZ -0.00676 -0.00610 0.00016 -0.00017 -0.00004 77 4XY -0.00004 -0.00002 0.00005 -0.00013 -0.00003 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 H 1S 0.00001 -0.00005 -0.00018 0.00034 0.00004 81 2S 0.00189 0.00173 0.00051 -0.00110 0.00050 82 7 H 1S -0.00017 -0.00012 0.00011 -0.00014 -0.00011 83 2S 0.00148 0.00160 0.00009 -0.00048 -0.00014 84 8 H 1S 0.00001 -0.00005 -0.00017 0.00034 0.00004 85 2S 0.00189 0.00173 0.00051 -0.00111 0.00051 86 9 C 1S -0.66334 0.73884 0.00003 0.00000 0.00003 87 2S -0.03299 0.03661 -0.00008 -0.00034 0.00022 88 2PX 0.00071 -0.00067 -0.00027 -0.00036 0.00006 89 2PY 0.00012 -0.00017 0.00002 0.00002 0.00001 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S 0.00975 -0.01041 0.00023 0.00153 -0.00058 92 3PX -0.00079 0.00031 -0.00097 -0.00255 0.00018 93 3PY 0.00059 -0.00023 0.00027 0.00065 -0.00093 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XX 0.00597 -0.00670 0.00041 0.00061 -0.00017 96 4YY 0.00599 -0.00676 -0.00007 -0.00010 0.00020 97 4ZZ 0.00606 -0.00680 0.00016 0.00017 -0.00004 98 4XY -0.00004 0.00002 -0.00005 -0.00013 0.00003 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 10 H 1S -0.00002 -0.00005 -0.00018 -0.00034 0.00004 102 2S -0.00169 0.00193 0.00051 0.00111 0.00050 103 11 H 1S 0.00016 -0.00014 0.00011 0.00014 -0.00011 104 2S -0.00130 0.00175 0.00009 0.00048 -0.00014 105 12 H 1S -0.00002 -0.00005 -0.00017 -0.00034 0.00004 106 2S -0.00169 0.00193 0.00051 0.00111 0.00050 107 13 O 1S 0.00000 0.00006 -0.00011 0.00000 -0.00019 108 2S 0.00001 0.00025 0.00039 0.00000 0.00044 109 2PX -0.00009 0.00000 0.00000 -0.00020 0.00000 110 2PY 0.00000 0.00002 -0.00018 0.00000 -0.00002 111 2PZ 0.00000 0.00002 0.00028 0.00000 0.00023 112 3S -0.00007 -0.00137 -0.00292 0.00001 -0.00306 113 3PX 0.00062 -0.00003 0.00000 0.00041 0.00001 114 3PY 0.00000 0.00000 0.00162 0.00000 0.00027 115 3PZ -0.00002 -0.00027 -0.00237 0.00000 -0.00292 116 4XX 0.00001 0.00017 0.00016 0.00000 0.00019 117 4YY 0.00001 0.00017 0.00018 0.00000 0.00064 118 4ZZ 0.00001 0.00016 0.00032 0.00000 -0.00040 119 4XY -0.00002 0.00000 0.00000 0.00029 0.00000 120 4XZ 0.00008 0.00000 0.00000 -0.00045 0.00000 121 4YZ 0.00000 -0.00004 -0.00001 0.00000 -0.00023 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -6.14790 -1.17967 -1.06701 -1.04949 -1.02271 1 1 O 1S 0.00000 -0.08986 0.14493 -0.10721 -0.00015 2 2S 0.00000 0.19127 -0.32414 0.23879 0.00034 3 2PX 0.00000 -0.02458 -0.02173 0.00997 -0.00001 4 2PY 0.00000 0.06017 -0.07671 0.04156 0.00005 5 2PZ 0.00015 -0.00011 0.00012 -0.00010 0.01385 6 3S 0.00001 0.20247 -0.31666 0.24072 0.00036 7 3PX 0.00001 -0.02150 -0.00887 0.01322 0.00002 8 3PY 0.00000 0.03424 -0.04140 0.02136 0.00004 9 3PZ -0.00142 -0.00006 0.00007 -0.00006 0.00675 10 4XX 0.00000 0.00592 -0.00877 0.00537 0.00001 11 4YY 0.00000 0.00548 -0.00594 0.00122 0.00000 12 4ZZ 0.00000 -0.00694 0.00672 -0.00584 -0.00001 13 4XY 0.00000 -0.00814 0.00215 0.00134 0.00000 14 4XZ 0.00056 0.00001 0.00000 0.00000 -0.00027 15 4YZ -0.00062 -0.00002 0.00002 -0.00001 0.00100 16 2 S 1S 0.00000 0.05119 0.00000 -0.01671 0.00000 17 2S 0.00000 -0.22893 0.00000 0.07449 0.00000 18 2PX -0.00270 0.00000 0.07331 0.00000 0.00030 19 2PY -0.00126 0.00294 0.00000 0.09825 0.00014 20 2PZ 0.99089 0.00000 0.00003 0.00010 -0.13924 21 3S 0.00000 0.47661 0.00000 -0.16688 0.00000 22 3PX -0.00009 0.00000 -0.16105 0.00000 -0.00069 23 3PY -0.00004 -0.01119 0.00000 -0.21537 -0.00032 24 3PZ 0.03230 0.00000 -0.00006 -0.00021 0.31277 25 4S 0.00000 -0.07117 0.00000 0.01613 -0.00001 26 4PX 0.00002 0.00000 0.03206 0.00000 0.00013 27 4PY 0.00000 0.01326 0.00000 0.02212 0.00003 28 4PZ -0.00219 0.00001 -0.00002 0.00002 -0.02861 29 5XX 0.00000 -0.01712 0.00000 0.05264 0.00000 30 5YY 0.00000 -0.01063 0.00000 0.02428 -0.00014 31 5ZZ 0.00000 -0.00250 0.00000 -0.05742 0.00014 32 5XY 0.00000 0.00000 0.04907 0.00000 -0.00026 33 5XZ 0.00000 -0.00007 0.00005 0.00032 0.00000 34 5YZ 0.00172 -0.00001 0.00017 0.00010 0.07505 35 3 O 1S 0.00000 -0.08986 -0.14493 -0.10721 0.00017 36 2S 0.00000 0.19127 0.32415 0.23879 -0.00037 37 2PX 0.00000 0.02458 -0.02173 -0.00997 -0.00002 38 2PY 0.00000 0.06017 0.07671 0.04156 -0.00009 39 2PZ 0.00015 0.00027 0.00035 0.00025 0.01385 40 3S -0.00002 0.20247 0.31667 0.24071 -0.00041 41 3PX 0.00001 0.02150 -0.00887 -0.01322 0.00002 42 3PY 0.00000 0.03424 0.04140 0.02136 -0.00006 43 3PZ -0.00142 0.00014 0.00019 0.00014 0.00675 44 4XX 0.00000 0.00592 0.00877 0.00537 -0.00001 45 4YY 0.00000 0.00548 0.00594 0.00122 0.00000 46 4ZZ 0.00000 -0.00694 -0.00672 -0.00584 0.00002 47 4XY 0.00000 0.00814 0.00215 -0.00134 0.00000 48 4XZ -0.00056 0.00002 -0.00001 -0.00001 0.00027 49 4YZ -0.00062 0.00006 0.00007 0.00004 0.00100 50 4 O 1S -0.00024 -0.07785 -0.00014 0.09933 -0.14643 51 2S 0.00108 0.16387 0.00029 -0.21784 0.32603 52 2PX 0.00000 0.00018 -0.01038 -0.00020 0.00025 53 2PY -0.00031 -0.04344 -0.00007 0.03295 -0.06307 54 2PZ -0.00040 -0.07156 -0.00011 0.07555 -0.09127 55 3S -0.00685 0.16413 0.00031 -0.20556 0.29350 56 3PX -0.00001 0.00008 -0.00804 -0.00007 0.00004 57 3PY 0.00306 -0.02125 -0.00003 0.01070 -0.01762 58 3PZ 0.00364 -0.03100 -0.00004 0.02623 -0.02115 59 4XX 0.00050 -0.00528 -0.00001 0.00424 -0.00421 60 4YY 0.00021 -0.00063 -0.00001 0.00276 0.00009 61 4ZZ 0.00086 0.00957 0.00000 -0.00659 0.00491 62 4XY 0.00000 -0.00003 0.00066 0.00002 -0.00002 63 4XZ 0.00000 -0.00005 0.00127 0.00003 -0.00003 64 4YZ -0.00017 0.01073 0.00001 -0.00647 0.00870 65 5 C 1S 0.00000 -0.02145 -0.04892 -0.03404 0.00003 66 2S 0.00000 0.03639 0.09056 0.06653 -0.00008 67 2PX 0.00000 0.03101 0.06494 0.04495 -0.00004 68 2PY 0.00000 -0.00851 -0.02207 -0.01734 0.00003 69 2PZ -0.00006 -0.00007 -0.00017 -0.00013 0.00226 70 3S 0.00002 0.01762 0.03964 0.01950 0.00002 71 3PX 0.00001 0.00933 0.00685 -0.00855 0.00006 72 3PY 0.00000 0.00464 0.00582 -0.00111 0.00003 73 3PZ 0.00068 0.00003 0.00002 -0.00001 0.00122 74 4XX 0.00000 0.00712 0.01208 0.00752 0.00000 75 4YY 0.00000 -0.00174 -0.00262 -0.00142 0.00000 76 4ZZ 0.00000 -0.00282 -0.00505 -0.00319 0.00001 77 4XY 0.00000 -0.00260 -0.00586 -0.00460 0.00001 78 4XZ 0.00013 -0.00002 -0.00005 -0.00003 0.00112 79 4YZ 0.00004 0.00001 0.00002 0.00001 0.00045 80 6 H 1S -0.00017 0.00590 0.01601 0.01204 0.00047 81 2S 0.00007 0.00216 0.00275 -0.00140 0.00470 82 7 H 1S 0.00000 0.00608 0.01696 0.01257 -0.00002 83 2S 0.00000 0.00568 0.00641 -0.00075 0.00002 84 8 H 1S 0.00017 0.00589 0.01601 0.01206 -0.00048 85 2S -0.00007 0.00219 0.00277 -0.00144 -0.00467 86 9 C 1S 0.00000 -0.02145 0.04892 -0.03404 -0.00003 87 2S 0.00000 0.03639 -0.09056 0.06653 0.00007 88 2PX 0.00000 -0.03101 0.06494 -0.04495 -0.00004 89 2PY 0.00000 -0.00851 0.02207 -0.01734 -0.00003 90 2PZ -0.00006 0.00002 -0.00005 0.00004 0.00226 91 3S -0.00001 0.01762 -0.03963 0.01950 -0.00001 92 3PX 0.00001 -0.00933 0.00685 0.00855 0.00005 93 3PY 0.00000 0.00464 -0.00582 -0.00111 -0.00002 94 3PZ 0.00068 -0.00001 0.00001 0.00001 0.00122 95 4XX 0.00000 0.00712 -0.01208 0.00752 0.00000 96 4YY 0.00000 -0.00174 0.00261 -0.00142 0.00000 97 4ZZ 0.00000 -0.00282 0.00505 -0.00319 -0.00001 98 4XY 0.00000 0.00260 -0.00586 0.00460 0.00001 99 4XZ -0.00013 -0.00001 0.00001 -0.00001 -0.00112 100 4YZ 0.00004 0.00000 0.00001 0.00000 0.00045 101 10 H 1S 0.00017 0.00590 -0.01601 0.01204 -0.00047 102 2S -0.00007 0.00216 -0.00275 -0.00141 -0.00470 103 11 H 1S 0.00000 0.00608 -0.01696 0.01257 0.00002 104 2S 0.00000 0.00568 -0.00641 -0.00075 -0.00002 105 12 H 1S -0.00017 0.00589 -0.01601 0.01206 0.00048 106 2S 0.00007 0.00219 -0.00277 -0.00144 0.00467 107 13 O 1S 0.00024 -0.07785 0.00014 0.09935 0.14642 108 2S -0.00108 0.16386 -0.00029 -0.21787 -0.32601 109 2PX 0.00000 -0.00018 -0.01038 0.00020 0.00025 110 2PY 0.00031 -0.04359 0.00007 0.03312 0.06327 111 2PZ -0.00040 0.07146 -0.00012 -0.07549 -0.09113 112 3S 0.00686 0.16411 -0.00032 -0.20559 -0.29346 113 3PX -0.00001 -0.00008 -0.00804 0.00007 0.00004 114 3PY -0.00307 -0.02131 0.00003 0.01075 0.01766 115 3PZ 0.00364 0.03096 -0.00004 -0.02620 -0.02111 116 4XX -0.00050 -0.00528 0.00002 0.00425 0.00421 117 4YY -0.00021 -0.00059 0.00001 0.00273 -0.00012 118 4ZZ -0.00086 0.00953 0.00000 -0.00657 -0.00488 119 4XY 0.00000 0.00003 0.00066 -0.00002 -0.00002 120 4XZ 0.00000 -0.00005 -0.00127 0.00003 0.00003 121 4YZ -0.00017 -0.01075 0.00001 0.00650 0.00872 16 17 18 19 20 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.77267 -0.71399 -0.62275 -0.56963 -0.52972 1 1 O 1S 0.00225 -0.04252 0.06526 0.04482 0.00297 2 2S -0.00511 0.09832 -0.15249 -0.10043 -0.00749 3 2PX -0.21139 -0.14807 -0.12087 -0.17635 0.19480 4 2PY 0.02248 0.02876 0.10386 0.19319 0.07649 5 2PZ -0.00009 0.00007 -0.00016 0.00005 0.00052 6 3S -0.00074 0.13463 -0.20974 -0.16647 0.00378 7 3PX -0.09601 -0.08030 -0.05393 -0.08778 0.09751 8 3PY 0.00458 0.01423 0.05441 0.09722 0.05703 9 3PZ -0.00003 0.00004 -0.00009 0.00004 0.00033 10 4XX -0.00400 -0.00606 0.00000 -0.00620 -0.00678 11 4YY 0.00180 0.00213 0.00876 0.01774 0.00802 12 4ZZ 0.00097 -0.00042 -0.00055 0.00048 -0.00363 13 4XY -0.01411 -0.01274 -0.00404 -0.00504 0.00591 14 4XZ 0.00003 0.00002 0.00001 0.00001 -0.00001 15 4YZ 0.00000 0.00000 -0.00002 -0.00001 0.00003 16 2 S 1S 0.02609 0.00000 0.03697 0.00000 0.02387 17 2S -0.11401 0.00000 -0.15977 0.00000 -0.09957 18 2PX 0.00000 -0.06534 0.00000 -0.15567 0.00000 19 2PY 0.08798 0.00000 0.03672 0.00000 -0.12610 20 2PZ 0.00009 -0.00019 0.00004 -0.00044 -0.00015 21 3S 0.27803 0.00000 0.41747 0.00000 0.29167 22 3PX 0.00000 0.16289 0.00000 0.40848 0.00000 23 3PY -0.21837 0.00000 -0.09633 0.00000 0.33688 24 3PZ -0.00024 0.00046 -0.00010 0.00115 0.00040 25 4S 0.02527 0.00000 0.08423 0.00000 0.01477 26 4PX 0.00000 -0.02193 0.00000 0.06336 0.00000 27 4PY -0.00120 0.00000 0.00213 0.00000 0.06152 28 4PZ 0.00000 0.00002 0.00001 0.00018 0.00006 29 5XX 0.00518 0.00000 0.01092 0.00000 0.01076 30 5YY 0.02023 0.00000 -0.00930 0.00000 -0.03191 31 5ZZ -0.03822 0.00000 -0.02673 0.00000 -0.00665 32 5XY 0.00000 -0.04474 0.00000 -0.02606 0.00000 33 5XZ 0.00019 -0.00006 0.00007 -0.00002 0.00007 34 5YZ 0.00008 -0.00017 0.00002 -0.00007 -0.00003 35 3 O 1S 0.00225 0.04252 0.06526 -0.04482 0.00297 36 2S -0.00511 -0.09832 -0.15250 0.10043 -0.00749 37 2PX 0.21139 -0.14807 0.12088 -0.17635 -0.19481 38 2PY 0.02248 -0.02876 0.10386 -0.19319 0.07649 39 2PZ 0.00001 0.00013 0.00038 -0.00030 -0.00029 40 3S -0.00074 -0.13463 -0.20975 0.16647 0.00378 41 3PX 0.09601 -0.08030 0.05393 -0.08777 -0.09751 42 3PY 0.00458 -0.01423 0.05441 -0.09722 0.05704 43 3PZ -0.00002 0.00007 0.00020 -0.00013 -0.00018 44 4XX -0.00400 0.00606 0.00000 0.00620 -0.00678 45 4YY 0.00180 -0.00213 0.00876 -0.01774 0.00802 46 4ZZ 0.00097 0.00042 -0.00055 -0.00048 -0.00363 47 4XY 0.01411 -0.01274 0.00404 -0.00504 -0.00591 48 4XZ 0.00008 -0.00006 0.00002 -0.00003 -0.00003 49 4YZ 0.00000 0.00000 0.00005 -0.00006 0.00001 50 4 O 1S 0.04001 0.00005 0.06391 -0.00001 0.07061 51 2S -0.09180 -0.00012 -0.14252 0.00004 -0.15396 52 2PX 0.00005 0.01464 0.00012 0.11614 0.00067 53 2PY -0.02148 -0.00002 -0.05650 -0.00001 -0.02834 54 2PZ 0.00010 0.00007 -0.06983 0.00028 -0.22153 55 3S -0.09928 -0.00015 -0.20937 0.00000 -0.26977 56 3PX 0.00005 0.00991 0.00003 0.06273 0.00035 57 3PY -0.01163 -0.00001 -0.02564 0.00000 -0.00779 58 3PZ -0.00508 0.00004 -0.02905 0.00016 -0.10433 59 4XX -0.00064 0.00001 0.00176 0.00004 0.00176 60 4YY 0.00312 0.00000 0.00445 0.00001 -0.00093 61 4ZZ 0.00113 -0.00001 0.00629 -0.00004 0.01902 62 4XY -0.00001 -0.00134 -0.00001 -0.00532 -0.00002 63 4XZ -0.00001 -0.00193 -0.00001 -0.00985 -0.00006 64 4YZ 0.00280 0.00000 0.00515 -0.00001 0.00464 65 5 C 1S 0.11213 -0.12935 -0.06926 0.02155 0.01938 66 2S -0.22388 0.26247 0.13667 -0.03822 -0.04419 67 2PX -0.02282 -0.04146 -0.11340 0.05681 0.14508 68 2PY 0.02511 -0.00227 0.09119 -0.15965 -0.03650 69 2PZ 0.00017 0.00002 0.00048 -0.00061 -0.00094 70 3S -0.18311 0.23537 0.16895 -0.06757 -0.03849 71 3PX 0.00445 -0.02902 -0.03330 0.00325 0.05542 72 3PY -0.00231 0.00598 0.04176 -0.07441 0.00304 73 3PZ 0.00000 0.00006 0.00023 -0.00028 -0.00025 74 4XX -0.00020 -0.00836 -0.01251 0.00549 0.01202 75 4YY -0.00144 0.00343 0.00070 0.00388 -0.00440 76 4ZZ 0.00206 0.00226 0.00835 -0.00937 -0.00742 77 4XY 0.00302 0.00269 0.01222 -0.01055 -0.00813 78 4XZ 0.00002 0.00003 0.00008 -0.00005 -0.00009 79 4YZ -0.00002 0.00000 -0.00006 0.00009 0.00000 80 6 H 1S -0.06586 0.09289 0.08500 -0.06631 -0.04238 81 2S -0.01172 0.01754 0.02254 -0.03025 -0.03573 82 7 H 1S -0.07448 0.10192 0.05562 0.02385 -0.05187 83 2S -0.01761 0.02579 0.02248 0.00815 -0.02273 84 8 H 1S -0.06587 0.09291 0.08507 -0.06648 -0.04181 85 2S -0.01174 0.01755 0.02266 -0.03041 -0.03518 86 9 C 1S 0.11213 0.12935 -0.06926 -0.02155 0.01938 87 2S -0.22388 -0.26247 0.13667 0.03822 -0.04419 88 2PX 0.02282 -0.04146 0.11340 0.05681 -0.14508 89 2PY 0.02511 0.00227 0.09119 0.15965 -0.03650 90 2PZ -0.00007 0.00000 -0.00014 -0.00014 0.00060 91 3S -0.18310 -0.23537 0.16895 0.06757 -0.03849 92 3PX -0.00445 -0.02902 0.03330 0.00325 -0.05542 93 3PY -0.00231 -0.00598 0.04176 0.07441 0.00304 94 3PZ -0.00001 0.00002 -0.00008 -0.00007 0.00019 95 4XX -0.00020 0.00836 -0.01251 -0.00549 0.01202 96 4YY -0.00144 -0.00343 0.00070 -0.00388 -0.00440 97 4ZZ 0.00206 -0.00226 0.00835 0.00937 -0.00742 98 4XY -0.00302 0.00269 -0.01222 -0.01055 0.00813 99 4XZ 0.00001 -0.00001 0.00002 0.00001 -0.00004 100 4YZ 0.00001 0.00000 0.00002 0.00003 0.00001 101 10 H 1S -0.06586 -0.09289 0.08501 0.06634 -0.04232 102 2S -0.01173 -0.01754 0.02256 0.03028 -0.03567 103 11 H 1S -0.07448 -0.10192 0.05562 -0.02385 -0.05187 104 2S -0.01761 -0.02579 0.02248 -0.00815 -0.02273 105 12 H 1S -0.06587 -0.09291 0.08506 0.06645 -0.04187 106 2S -0.01174 -0.01755 0.02264 0.03039 -0.03523 107 13 O 1S 0.04002 -0.00005 0.06390 0.00001 0.07060 108 2S -0.09184 0.00012 -0.14250 -0.00004 -0.15394 109 2PX -0.00005 0.01466 -0.00012 0.11612 -0.00067 110 2PY -0.02148 0.00002 -0.05665 0.00001 -0.02879 111 2PZ -0.00016 0.00007 0.06971 0.00028 0.22143 112 3S -0.09931 0.00015 -0.20935 -0.00001 -0.26973 113 3PX -0.00005 0.00993 -0.00003 0.06271 -0.00035 114 3PY -0.01164 0.00001 -0.02570 0.00000 -0.00800 115 3PZ 0.00505 0.00005 0.02899 0.00016 0.10429 116 4XX -0.00064 -0.00001 0.00176 -0.00004 0.00176 117 4YY 0.00313 0.00000 0.00447 -0.00001 -0.00091 118 4ZZ 0.00112 0.00001 0.00627 0.00004 0.01900 119 4XY 0.00001 -0.00134 0.00001 -0.00534 0.00002 120 4XZ -0.00001 0.00193 -0.00001 0.00984 -0.00006 121 4YZ -0.00280 0.00000 -0.00516 -0.00001 -0.00469 21 22 23 24 25 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.50560 -0.48257 -0.48019 -0.45479 -0.45373 1 1 O 1S -0.00009 -0.00018 0.01262 -0.00205 0.02729 2 2S 0.00020 0.00039 -0.02705 0.00405 -0.05383 3 2PX -0.00058 -0.00111 0.05432 -0.02172 0.29149 4 2PY -0.00038 -0.00207 0.21310 -0.01027 0.13496 5 2PZ 0.23544 0.21781 0.00198 -0.06118 -0.00428 6 3S 0.00030 0.00067 -0.04278 0.01028 -0.13655 7 3PX -0.00032 -0.00072 0.04027 -0.01297 0.17384 8 3PY -0.00024 -0.00133 0.13655 -0.00580 0.07618 9 3PZ 0.14423 0.14253 0.00131 -0.03131 -0.00214 10 4XX 0.00005 0.00012 -0.01147 0.00027 -0.00355 11 4YY -0.00002 -0.00016 0.01656 -0.00094 0.01223 12 4ZZ -0.00003 -0.00002 -0.00226 0.00000 0.00016 13 4XY -0.00003 -0.00010 0.00794 -0.00145 0.01944 14 4XZ -0.00085 0.00471 0.00003 -0.00673 -0.00051 15 4YZ 0.01437 0.01497 0.00011 -0.00297 -0.00020 16 2 S 1S 0.00000 0.00007 -0.01172 0.00000 0.00000 17 2S 0.00000 -0.00028 0.04885 0.00001 0.00000 18 2PX 0.00033 0.00001 0.00000 -0.00124 0.02199 19 2PY 0.00014 -0.00025 0.04496 0.00015 0.00001 20 2PZ -0.11914 0.00000 0.00006 -0.12339 -0.00942 21 3S -0.00001 0.00080 -0.14699 -0.00002 0.00000 22 3PX -0.00089 -0.00001 0.00000 0.00335 -0.05964 23 3PY -0.00038 0.00066 -0.11957 -0.00042 -0.00003 24 3PZ 0.32397 0.00000 -0.00015 0.34041 0.02600 25 4S 0.00000 0.00050 -0.02077 0.00001 0.00000 26 4PX -0.00031 -0.00005 0.00000 -0.00382 0.05002 27 4PY -0.00011 -0.00011 0.02187 0.00001 0.00000 28 4PZ 0.08883 0.00000 0.00000 -0.01082 -0.00082 29 5XX 0.00000 -0.00073 0.06316 0.00000 0.00000 30 5YY 0.00005 0.00033 -0.03045 -0.00006 -0.00001 31 5ZZ -0.00006 0.00028 -0.01369 0.00006 0.00001 32 5XY 0.00005 -0.00005 0.00000 -0.00417 0.05488 33 5XZ 0.00000 0.05157 0.00054 -0.00001 0.00009 34 5YZ -0.03290 0.00000 -0.00002 0.03656 0.00306 35 3 O 1S 0.00011 -0.00020 0.01262 0.00205 -0.02729 36 2S -0.00026 0.00041 -0.02705 -0.00403 0.05383 37 2PX -0.00054 0.00107 -0.05432 -0.02165 0.29150 38 2PY -0.00008 -0.00157 0.21310 0.01036 -0.13495 39 2PZ 0.23545 -0.21781 -0.00156 -0.06114 -0.00481 40 3S -0.00040 0.00070 -0.04278 -0.01026 0.13655 41 3PX -0.00031 0.00068 -0.04027 -0.01293 0.17384 42 3PY -0.00003 -0.00100 0.13655 0.00584 -0.07618 43 3PZ 0.14423 -0.14253 -0.00104 -0.03129 -0.00247 44 4XX -0.00007 0.00014 -0.01147 -0.00026 0.00355 45 4YY -0.00004 -0.00009 0.01656 0.00095 -0.01223 46 4ZZ 0.00011 -0.00009 -0.00226 -0.00002 -0.00016 47 4XY -0.00003 0.00008 -0.00794 -0.00146 0.01944 48 4XZ 0.00085 0.00471 0.00002 0.00672 0.00056 49 4YZ 0.01437 -0.01497 -0.00006 -0.00297 -0.00025 50 4 O 1S 0.05641 0.00011 -0.02495 0.04748 0.00364 51 2S -0.11694 -0.00016 0.05353 -0.09900 -0.00759 52 2PX 0.00018 0.06860 0.00000 -0.00125 0.02558 53 2PY -0.15571 0.00005 0.02027 -0.17492 -0.01346 54 2PZ -0.10666 -0.00065 0.13168 -0.20504 -0.01585 55 3S -0.25505 -0.00061 0.09562 -0.19933 -0.01526 56 3PX 0.00004 0.05461 0.00011 -0.00042 0.01037 57 3PY -0.07577 0.00015 0.00053 -0.09252 -0.00712 58 3PZ -0.03584 -0.00028 0.07324 -0.09659 -0.00750 59 4XX 0.00339 0.00002 0.00242 -0.00078 -0.00006 60 4YY 0.01232 0.00001 0.00053 0.00926 0.00071 61 4ZZ 0.00736 0.00007 -0.01019 0.00973 0.00075 62 4XY -0.00002 -0.00429 -0.00002 -0.00006 0.00036 63 4XZ -0.00001 -0.00360 0.00002 0.00002 -0.00076 64 4YZ 0.00871 -0.00001 -0.00207 0.01122 0.00087 65 5 C 1S 0.00004 -0.00004 0.00213 0.00020 -0.00227 66 2S -0.00007 0.00014 -0.00721 -0.00015 0.00097 67 2PX 0.00102 -0.00252 0.16217 0.01952 -0.26890 68 2PY -0.00044 -0.00085 0.20816 0.00662 -0.08115 69 2PZ 0.17941 -0.28149 -0.00242 -0.22859 -0.01608 70 3S -0.00014 0.00004 -0.01032 -0.00112 0.01464 71 3PX 0.00031 -0.00115 0.07283 0.00741 -0.10259 72 3PY -0.00024 -0.00065 0.10313 0.00397 -0.05008 73 3PZ 0.08237 -0.12465 -0.00104 -0.09770 -0.00690 74 4XX 0.00007 -0.00010 0.00522 0.00097 -0.01285 75 4YY -0.00009 0.00025 -0.01126 -0.00057 0.00915 76 4ZZ 0.00004 -0.00013 0.00535 -0.00030 0.00247 77 4XY -0.00006 0.00012 -0.00834 -0.00115 0.01579 78 4XZ 0.00546 -0.00384 -0.00009 0.00104 0.00019 79 4YZ 0.00635 -0.01221 -0.00023 -0.01084 -0.00073 80 6 H 1S 0.07924 -0.13062 0.04499 -0.11196 -0.00701 81 2S 0.03971 -0.09273 0.02996 -0.08648 0.00376 82 7 H 1S -0.00053 0.00190 -0.15543 -0.01023 0.14269 83 2S -0.00039 0.00117 -0.10194 -0.00761 0.10638 84 8 H 1S -0.07922 0.12978 0.04806 0.11147 0.00858 85 2S -0.03981 0.09236 0.03200 0.08469 0.01583 86 9 C 1S -0.00003 -0.00004 0.00213 -0.00020 0.00227 87 2S 0.00006 0.00013 -0.00721 0.00014 -0.00097 88 2PX 0.00070 0.00215 -0.16217 0.01986 -0.26888 89 2PY 0.00002 -0.00156 0.20815 -0.00608 0.08119 90 2PZ 0.17940 0.28149 0.00264 -0.22857 -0.01629 91 3S 0.00011 0.00007 -0.01032 0.00112 -0.01464 92 3PX 0.00020 0.00095 -0.07283 0.00755 -0.10258 93 3PY 0.00003 -0.00092 0.10312 -0.00375 0.05010 94 3PZ 0.08237 0.12465 0.00117 -0.09770 -0.00695 95 4XX -0.00005 -0.00009 0.00523 -0.00097 0.01285 96 4YY 0.00005 0.00016 -0.01126 0.00065 -0.00915 97 4ZZ -0.00001 -0.00006 0.00535 0.00023 -0.00247 98 4XY -0.00004 -0.00011 0.00834 -0.00116 0.01579 99 4XZ -0.00546 -0.00384 -0.00005 -0.00104 -0.00012 100 4YZ 0.00635 0.01221 0.00016 -0.01084 -0.00076 101 10 H 1S -0.07921 -0.13057 0.04516 0.11189 0.00716 102 2S -0.03970 -0.09272 0.03005 0.08643 -0.00367 103 11 H 1S 0.00038 0.00172 -0.15543 0.01041 -0.14268 104 2S 0.00028 0.00107 -0.10194 0.00774 -0.10637 105 12 H 1S 0.07925 0.12983 0.04789 -0.11152 -0.00873 106 2S 0.03982 0.09238 0.03190 -0.08473 -0.01594 107 13 O 1S -0.05641 0.00011 -0.02494 -0.04750 -0.00364 108 2S 0.11694 -0.00016 0.05352 0.09905 0.00760 109 2PX 0.00018 -0.06859 0.00000 -0.00124 0.02552 110 2PY 0.15591 0.00005 0.02053 0.17539 0.01350 111 2PZ -0.10638 0.00065 -0.13161 -0.20472 -0.01583 112 3S 0.25509 -0.00060 0.09556 0.19940 0.01527 113 3PX 0.00004 -0.05458 -0.00011 -0.00041 0.01032 114 3PY 0.07582 0.00015 0.00068 0.09275 0.00714 115 3PZ -0.03570 0.00028 -0.07323 -0.09642 -0.00749 116 4XX -0.00339 0.00002 0.00242 0.00078 0.00006 117 4YY -0.01235 0.00001 0.00053 -0.00930 -0.00071 118 4ZZ -0.00734 0.00007 -0.01018 -0.00969 -0.00075 119 4XY -0.00002 0.00429 0.00002 -0.00006 0.00037 120 4XZ 0.00001 -0.00359 0.00002 -0.00002 0.00076 121 4YZ 0.00870 0.00001 0.00209 0.01122 0.00087 26 27 28 29 30 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.41485 -0.40959 -0.35950 -0.35393 -0.35180 1 1 O 1S 0.03674 -0.03651 -0.00003 0.00941 -0.00001 2 2S -0.07258 0.07505 0.00011 -0.02834 0.00010 3 2PX 0.11321 -0.10333 0.00070 -0.05285 0.00049 4 2PY 0.10200 -0.19069 -0.00115 0.22839 -0.00197 5 2PZ 0.00006 -0.00001 0.27907 -0.00204 -0.23181 6 3S -0.19893 0.17774 -0.00022 0.02573 -0.00047 7 3PX 0.07324 -0.08606 0.00044 -0.06267 0.00040 8 3PY 0.05022 -0.13880 -0.00092 0.15890 -0.00149 9 3PZ 0.00006 -0.00007 0.19474 -0.00164 -0.18953 10 4XX 0.00420 -0.00083 0.00006 -0.00413 0.00006 11 4YY 0.01100 -0.01486 -0.00003 0.00924 -0.00009 12 4ZZ 0.00322 -0.00233 0.00000 -0.00931 0.00009 13 4XY 0.00025 0.00206 0.00004 -0.00372 0.00004 14 4XZ -0.00001 0.00002 -0.00713 0.00005 0.00478 15 4YZ 0.00001 0.00002 0.01072 -0.00012 -0.01458 16 2 S 1S 0.00000 -0.00889 0.00000 0.00040 0.00001 17 2S 0.00000 0.03647 0.00000 0.00000 -0.00001 18 2PX -0.09936 0.00000 0.00001 0.00000 0.00001 19 2PY 0.00000 -0.08080 0.00000 0.02164 -0.00004 20 2PZ -0.00034 -0.00010 0.02175 0.00001 0.00000 21 3S 0.00000 -0.11156 0.00000 0.00814 0.00020 22 3PX 0.27404 0.00000 0.00000 0.00000 -0.00005 23 3PY 0.00000 0.22301 0.00000 -0.06394 0.00010 24 3PZ 0.00095 0.00028 -0.06197 -0.00003 0.00000 25 4S 0.00000 0.00567 0.00003 -0.01272 -0.00065 26 4PX 0.13057 0.00000 0.00014 0.00000 0.00022 27 4PY 0.00000 0.08969 -0.00004 0.20177 -0.00138 28 4PZ 0.00023 0.00008 0.19264 0.00005 0.00000 29 5XX 0.00000 -0.02716 0.00003 0.07070 -0.00006 30 5YY 0.00000 0.08742 0.00033 0.07282 -0.00026 31 5ZZ 0.00000 -0.05596 -0.00036 -0.13917 0.00031 32 5XY 0.05310 0.00000 0.00106 0.00000 0.00024 33 5XZ 0.00006 0.00011 0.00000 -0.00015 -0.12384 34 5YZ 0.00020 0.00019 -0.12832 0.00037 0.00000 35 3 O 1S -0.03675 -0.03651 0.00006 0.00941 0.00000 36 2S 0.07259 0.07505 -0.00019 -0.02834 0.00006 37 2PX 0.11321 0.10332 0.00097 0.05285 -0.00013 38 2PY -0.10201 -0.19069 0.00075 0.22839 -0.00214 39 2PZ -0.00028 -0.00053 0.27908 0.00215 0.23180 40 3S 0.19894 0.17773 0.00023 0.02573 -0.00043 41 3PX 0.07324 0.08606 0.00068 0.06268 -0.00011 42 3PY -0.05023 -0.13880 0.00064 0.15890 -0.00167 43 3PZ -0.00012 -0.00030 0.19475 0.00171 0.18953 44 4XX -0.00420 -0.00083 -0.00006 -0.00413 0.00006 45 4YY -0.01100 -0.01486 -0.00001 0.00924 -0.00013 46 4ZZ -0.00322 -0.00233 0.00003 -0.00931 0.00014 47 4XY 0.00025 -0.00206 0.00003 0.00372 -0.00003 48 4XZ 0.00001 0.00002 0.00713 0.00005 0.00478 49 4YZ -0.00002 -0.00006 0.01072 0.00016 0.01458 50 4 O 1S 0.00005 0.00811 -0.00957 -0.00884 0.00002 51 2S -0.00011 -0.01046 0.03207 0.02268 -0.00014 52 2PX 0.20464 0.00024 0.00077 -0.00175 -0.31341 53 2PY -0.00016 0.19779 -0.04886 0.34996 -0.00212 54 2PZ 0.00038 -0.14701 0.27536 -0.00125 -0.00092 55 3S -0.00013 -0.06750 -0.03659 -0.00294 0.00042 56 3PX 0.12215 0.00012 0.00053 -0.00135 -0.24049 57 3PY -0.00009 0.13906 -0.03464 0.22170 -0.00136 58 3PZ 0.00024 -0.08616 0.17668 -0.00548 -0.00079 59 4XX 0.00007 0.00262 0.00589 0.00413 -0.00014 60 4YY 0.00000 -0.00942 0.01529 -0.01139 0.00004 61 4ZZ -0.00007 0.01866 -0.00737 0.01293 -0.00001 62 4XY -0.00713 0.00002 -0.00004 0.00011 0.01388 63 4XZ -0.01459 -0.00004 -0.00005 0.00007 0.01809 64 4YZ -0.00001 -0.00820 -0.00021 -0.01202 0.00011 65 5 C 1S -0.00387 0.00361 0.00000 -0.00179 0.00003 66 2S 0.00562 -0.00872 0.00007 0.00467 -0.00018 67 2PX 0.00062 -0.02445 -0.00057 -0.02349 -0.00005 68 2PY 0.26311 0.20146 -0.00010 -0.11541 0.00088 69 2PZ 0.00086 0.00100 -0.15655 -0.00113 -0.16995 70 3S 0.02564 0.01247 -0.00026 0.01477 0.00016 71 3PX -0.00292 -0.01076 -0.00046 -0.01294 0.00034 72 3PY 0.10590 0.07951 -0.00025 -0.04242 0.00078 73 3PZ 0.00038 0.00042 -0.06637 -0.00049 -0.07729 74 4XX -0.01291 -0.01118 0.00008 0.00898 -0.00001 75 4YY -0.00332 0.00111 0.00011 -0.00114 0.00011 76 4ZZ 0.01334 0.01126 -0.00017 -0.00662 -0.00013 77 4XY -0.00939 -0.00693 0.00003 0.01045 -0.00008 78 4XZ -0.00001 -0.00001 0.01176 0.00008 0.01167 79 4YZ -0.00012 -0.00007 -0.01386 -0.00002 -0.01194 80 6 H 1S 0.09241 0.07229 -0.09599 -0.04414 -0.10054 81 2S 0.07100 0.05658 -0.09676 -0.04930 -0.06424 82 7 H 1S -0.13574 -0.10049 0.00075 0.08420 -0.00013 83 2S -0.11536 -0.08352 0.00054 0.07883 0.00017 84 8 H 1S 0.09295 0.07240 0.09539 -0.04341 0.10056 85 2S 0.07147 0.05686 0.09633 -0.04893 0.06418 86 9 C 1S 0.00387 0.00361 0.00000 -0.00179 0.00004 87 2S -0.00562 -0.00872 -0.00005 0.00467 -0.00015 88 2PX 0.00062 0.02445 -0.00043 0.02349 -0.00019 89 2PY -0.26310 0.20147 0.00032 -0.11541 0.00063 90 2PZ 0.00018 -0.00037 -0.15655 0.00115 0.16995 91 3S -0.02564 0.01247 0.00019 0.01477 0.00002 92 3PX -0.00292 0.01076 -0.00036 0.01294 -0.00034 93 3PY -0.10590 0.07951 0.00028 -0.04242 0.00049 94 3PZ 0.00010 -0.00016 -0.06637 0.00052 0.07729 95 4XX 0.01291 -0.01118 -0.00004 0.00898 -0.00004 96 4YY 0.00332 0.00111 -0.00003 -0.00114 0.00005 97 4ZZ -0.01334 0.01126 0.00007 -0.00662 -0.00002 98 4XY -0.00939 0.00693 0.00005 -0.01045 0.00007 99 4XZ 0.00000 -0.00001 -0.01176 0.00008 0.01167 100 4YZ -0.00005 0.00003 -0.01386 0.00007 0.01194 101 10 H 1S -0.09252 0.07234 0.09588 -0.04437 -0.10042 102 2S -0.07108 0.05665 0.09669 -0.04952 -0.06407 103 11 H 1S 0.13574 -0.10050 -0.00054 0.08420 -0.00038 104 2S 0.11535 -0.08353 -0.00038 0.07883 -0.00017 105 12 H 1S -0.09284 0.07236 -0.09550 -0.04318 0.10069 106 2S -0.07139 0.05680 -0.09640 -0.04870 0.06435 107 13 O 1S -0.00005 0.00810 0.00956 -0.00885 0.00002 108 2S 0.00011 -0.01043 -0.03201 0.02272 -0.00014 109 2PX 0.20466 -0.00025 0.00077 0.00176 0.31388 110 2PY 0.00016 0.19752 0.04891 0.34981 -0.00212 111 2PZ 0.00039 0.14734 0.27550 0.00153 0.00091 112 3S 0.00013 -0.06745 0.03657 -0.00302 0.00042 113 3PX 0.12216 -0.00013 0.00054 0.00135 0.24076 114 3PY 0.00010 0.13890 0.03468 0.22158 -0.00136 115 3PZ 0.00025 0.08641 0.17678 0.00565 0.00078 116 4XX -0.00007 0.00262 -0.00588 0.00414 -0.00014 117 4YY 0.00000 -0.00945 -0.01531 -0.01140 0.00004 118 4ZZ 0.00007 0.01869 0.00740 0.01296 -0.00001 119 4XY -0.00716 -0.00002 -0.00004 -0.00011 -0.01393 120 4XZ 0.01458 -0.00004 0.00005 0.00007 0.01809 121 4YZ -0.00001 0.00813 -0.00024 0.01196 -0.00011 31 32 33 34 35 (A)--O (A)--O (A)--O (A)--V (A)--V EIGENVALUES -- -0.34127 -0.31056 -0.29712 0.02556 0.05544 1 1 O 1S 0.01627 0.00009 0.00001 0.07908 0.04240 2 2S -0.04168 -0.00020 -0.00004 -0.14807 -0.07906 3 2PX -0.03852 0.00036 0.00008 0.09163 0.05107 4 2PY 0.31735 -0.00017 0.00038 -0.23720 -0.22901 5 2PZ 0.00110 -0.34480 0.24261 0.00047 -0.00014 6 3S -0.01101 -0.00042 -0.00004 -0.72346 -0.45062 7 3PX -0.03654 0.00019 0.00002 0.04049 0.06340 8 3PY 0.23631 -0.00014 0.00030 -0.31423 -0.28686 9 3PZ 0.00076 -0.24536 0.17886 0.00060 0.00013 10 4XX -0.00609 0.00002 -0.00001 0.02636 0.00517 11 4YY 0.01388 -0.00003 0.00002 0.00188 0.01948 12 4ZZ -0.00818 0.00004 -0.00004 0.01956 0.00947 13 4XY -0.00040 0.00004 0.00001 -0.00051 -0.00793 14 4XZ -0.00003 0.00150 -0.00096 0.00002 -0.00006 15 4YZ 0.00002 -0.01226 0.00808 0.00004 0.00005 16 2 S 1S 0.00000 0.00000 0.00000 0.04474 0.00000 17 2S 0.00000 -0.00003 0.00000 -0.20162 0.00000 18 2PX 0.00089 0.00001 0.00003 0.00001 -0.22897 19 2PY 0.00000 0.00008 0.00000 0.08099 0.00001 20 2PZ 0.00002 0.00000 0.00969 0.00011 -0.00077 21 3S 0.00000 0.00000 0.00001 0.52759 0.00001 22 3PX 0.00046 -0.00002 -0.00009 -0.00002 0.74468 23 3PY 0.00000 -0.00021 -0.00001 -0.25729 -0.00003 24 3PZ -0.00005 0.00000 -0.02638 -0.00035 0.00249 25 4S 0.00000 0.00023 -0.00001 1.07428 -0.00001 26 4PX -0.14925 -0.00007 0.00006 -0.00001 0.60369 27 4PY 0.00000 -0.00023 0.00001 -0.01416 -0.00003 28 4PZ 0.00065 0.00000 -0.03900 -0.00014 0.00234 29 5XX 0.00000 -0.00047 -0.00002 0.03114 -0.00001 30 5YY 0.00000 0.00017 -0.00006 0.01876 0.00000 31 5ZZ 0.00000 0.00028 0.00009 -0.03838 0.00000 32 5XY -0.11135 -0.00006 -0.00016 0.00000 0.11540 33 5XZ -0.00022 0.03652 0.00000 0.00035 0.00013 34 5YZ -0.00092 0.00000 0.04091 0.00011 0.00007 35 3 O 1S -0.01627 0.00008 0.00001 0.07908 -0.04240 36 2S 0.04168 -0.00018 0.00001 -0.14807 0.07904 37 2PX -0.03852 -0.00010 0.00019 -0.09163 0.05107 38 2PY -0.31735 -0.00126 -0.00103 -0.23721 0.22899 39 2PZ 0.00046 0.34480 0.24259 -0.00106 0.00043 40 3S 0.01101 -0.00041 -0.00005 -0.72348 0.45054 41 3PX -0.03654 -0.00002 0.00011 -0.04049 0.06342 42 3PY -0.23631 -0.00091 -0.00079 -0.31424 0.28684 43 3PZ 0.00033 0.24537 0.17885 -0.00147 0.00090 44 4XX 0.00609 0.00002 0.00001 0.02636 -0.00516 45 4YY -0.01388 -0.00010 -0.00006 0.00188 -0.01948 46 4ZZ 0.00818 0.00010 0.00008 0.01956 -0.00947 47 4XY -0.00040 -0.00003 0.00001 0.00051 -0.00793 48 4XZ 0.00004 0.00150 0.00096 0.00001 0.00004 49 4YZ -0.00003 0.01226 0.00808 -0.00011 0.00004 50 4 O 1S 0.00000 -0.00002 -0.00155 0.04113 0.00005 51 2S 0.00007 0.00007 0.00118 -0.08797 -0.00014 52 2PX -0.30759 0.31162 0.00024 -0.00048 -0.29939 53 2PY -0.00080 -0.00009 0.33836 0.14069 0.00026 54 2PZ 0.00061 0.00074 -0.23010 0.17305 -0.00080 55 3S -0.00040 0.00000 0.02337 -0.36622 -0.00038 56 3PX -0.20380 0.23053 0.00017 -0.00052 -0.30381 57 3PY -0.00054 0.00000 0.24285 0.16539 0.00025 58 3PZ 0.00042 0.00057 -0.16564 0.21976 -0.00076 59 4XX -0.00005 0.00008 -0.00036 0.01308 0.00005 60 4YY 0.00011 0.00002 -0.02291 0.00583 0.00000 61 4ZZ 0.00004 -0.00008 0.01723 -0.00748 -0.00006 62 4XY 0.00799 -0.00956 0.00004 0.00002 0.00200 63 4XZ 0.01849 -0.01844 -0.00002 0.00005 -0.01035 64 4YZ 0.00005 -0.00003 -0.01286 -0.00989 0.00001 65 5 C 1S 0.01173 -0.00006 -0.00002 -0.01367 -0.00780 66 2S -0.02424 0.00023 0.00003 0.02940 0.03807 67 2PX -0.00643 0.00033 0.00000 0.18027 -0.05918 68 2PY 0.08577 0.00047 0.00027 -0.07755 -0.00978 69 2PZ -0.00062 -0.07063 -0.05564 -0.00039 -0.00096 70 3S -0.06032 0.00006 0.00020 0.04651 0.05261 71 3PX 0.00878 -0.00007 -0.00004 0.35722 -0.21002 72 3PY 0.02224 -0.00030 0.00023 -0.18529 -0.08629 73 3PZ -0.00034 0.00187 -0.01241 -0.00100 -0.00280 74 4XX -0.00914 0.00004 0.00001 -0.01365 0.00937 75 4YY 0.00534 0.00009 0.00007 0.01222 -0.01120 76 4ZZ 0.00585 -0.00010 -0.00009 0.00506 0.00167 77 4XY -0.00891 -0.00010 -0.00005 -0.00050 -0.00549 78 4XZ 0.00006 0.01223 0.00936 -0.00001 -0.00001 79 4YZ -0.00009 -0.01173 -0.00831 0.00003 -0.00001 80 6 H 1S 0.03384 -0.06284 -0.04707 0.01370 0.00059 81 2S 0.05925 -0.10653 -0.05967 0.12378 0.05496 82 7 H 1S -0.06492 -0.00017 0.00000 -0.01907 -0.01301 83 2S -0.05363 -0.00046 0.00005 -0.01226 -0.25559 84 8 H 1S 0.03512 0.06296 0.04704 0.01367 0.00037 85 2S 0.06052 0.10669 0.05935 0.12420 0.04947 86 9 C 1S -0.01173 -0.00006 0.00001 -0.01367 0.00779 87 2S 0.02424 0.00022 0.00000 0.02940 -0.03805 88 2PX -0.00643 -0.00039 -0.00003 -0.18027 -0.05920 89 2PY -0.08577 0.00021 -0.00012 -0.07755 0.00977 90 2PZ -0.00064 0.07063 -0.05564 0.00008 -0.00075 91 3S 0.06032 0.00014 -0.00011 0.04651 -0.05251 92 3PX 0.00878 0.00001 -0.00004 -0.35721 -0.21005 93 3PY -0.02224 -0.00021 -0.00017 -0.18529 0.08628 94 3PZ -0.00028 -0.00187 -0.01241 0.00034 -0.00208 95 4XX 0.00914 0.00002 0.00000 -0.01365 -0.00937 96 4YY -0.00534 0.00002 -0.00002 0.01222 0.01120 97 4ZZ -0.00585 -0.00003 0.00003 0.00506 -0.00167 98 4XY -0.00891 0.00005 -0.00002 0.00050 -0.00549 99 4XZ -0.00006 0.01223 -0.00936 -0.00002 0.00000 100 4YZ -0.00007 0.01173 -0.00831 -0.00001 0.00002 101 10 H 1S -0.03400 -0.06286 0.04706 0.01372 -0.00057 102 2S -0.05934 -0.10658 0.05961 0.12395 -0.05439 103 11 H 1S 0.06492 -0.00017 0.00000 -0.01907 0.01301 104 2S 0.05363 -0.00040 -0.00005 -0.01226 0.25554 105 12 H 1S -0.03497 0.06294 -0.04706 0.01365 -0.00039 106 2S -0.06043 0.10664 -0.05942 0.12403 -0.05008 107 13 O 1S 0.00000 -0.00002 0.00155 0.04114 -0.00005 108 2S -0.00007 0.00007 -0.00117 -0.08799 0.00014 109 2PX -0.30690 -0.31183 0.00024 0.00049 -0.29940 110 2PY 0.00080 -0.00010 -0.33790 0.14113 -0.00024 111 2PZ 0.00061 -0.00075 -0.23082 -0.17278 -0.00079 112 3S 0.00040 0.00000 -0.02334 -0.36636 0.00040 113 3PX -0.20328 -0.23067 0.00017 0.00053 -0.30381 114 3PY 0.00054 -0.00001 -0.24251 0.16594 -0.00023 115 3PZ 0.00042 -0.00057 -0.16614 -0.21943 -0.00074 116 4XX 0.00005 0.00008 0.00036 0.01309 -0.00005 117 4YY -0.00011 0.00002 0.02296 0.00580 0.00000 118 4ZZ -0.00004 -0.00008 -0.01728 -0.00744 0.00006 119 4XY 0.00800 0.00960 0.00004 -0.00002 0.00198 120 4XZ -0.01844 -0.01843 0.00002 0.00005 0.01035 121 4YZ 0.00005 0.00003 -0.01276 0.00993 0.00001 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.06729 0.11119 0.11851 0.12269 0.12663 1 1 O 1S 0.03939 -0.00500 0.02238 0.00029 0.00549 2 2S -0.06871 -0.00721 -0.01797 -0.00019 0.00656 3 2PX -0.01266 -0.01257 -0.20651 -0.00212 -0.12157 4 2PY -0.00690 0.07321 0.07239 0.00081 -0.06278 5 2PZ 0.00057 0.00055 0.00019 -0.10154 -0.00015 6 3S -0.37307 0.09457 -0.35382 -0.00410 -0.13603 7 3PX -0.14863 0.01203 -0.29492 -0.00354 -0.20185 8 3PY -0.01690 0.07654 -0.01968 0.00062 -0.14160 9 3PZ 0.00035 0.00040 0.00027 -0.06552 -0.00001 10 4XX 0.04253 -0.01175 0.01165 0.00031 -0.00301 11 4YY -0.00878 -0.00800 0.00859 0.00002 0.01425 12 4ZZ 0.00868 -0.00254 0.01658 0.00019 0.00061 13 4XY -0.00188 0.00103 0.00855 -0.00003 0.00885 14 4XZ 0.00007 0.00012 0.00003 -0.02679 -0.00005 15 4YZ -0.00002 -0.00003 0.00001 0.00825 0.00003 16 2 S 1S -0.00350 0.00000 -0.03890 0.00001 -0.00046 17 2S 0.03815 0.00000 0.13955 -0.00004 0.00133 18 2PX 0.00001 0.06744 0.00000 0.00167 0.00000 19 2PY 0.13862 0.00000 0.00662 0.00031 -0.09010 20 2PZ 0.00019 0.00072 0.00006 -0.11261 -0.00028 21 3S 0.04464 0.00001 -0.59824 0.00013 -0.01619 22 3PX -0.00004 -0.23680 0.00000 -0.00564 -0.00001 23 3PY -0.45351 0.00001 -0.01785 -0.00101 0.29464 24 3PZ -0.00063 -0.00249 -0.00019 0.37325 0.00091 25 4S -0.73006 0.00001 -0.32947 0.00002 0.08670 26 4PX -0.00003 -0.03565 0.00000 -0.00530 -0.00001 27 4PY -0.46945 0.00001 -0.16470 -0.00175 0.27768 28 4PZ -0.00068 -0.00396 -0.00047 0.83477 0.00158 29 5XX -0.18217 0.00000 -0.07039 -0.00019 0.09174 30 5YY 0.06315 0.00000 0.03444 0.00029 -0.00013 31 5ZZ 0.09290 0.00000 0.05115 -0.00012 -0.07272 32 5XY 0.00000 -0.04070 0.00000 -0.00058 0.00000 33 5XZ -0.00071 -0.00005 -0.00033 0.00000 0.00034 34 5YZ 0.00002 0.00052 0.00005 -0.14389 -0.00015 35 3 O 1S 0.03940 0.00500 0.02238 -0.00027 0.00549 36 2S -0.06872 0.00721 -0.01797 0.00009 0.00656 37 2PX 0.01266 -0.01258 0.20652 -0.00263 0.12157 38 2PY -0.00693 -0.07321 0.07238 -0.00048 -0.06279 39 2PZ -0.00063 0.00036 -0.00007 -0.10154 -0.00039 40 3S -0.37312 -0.09455 -0.35385 0.00415 -0.13602 41 3PX 0.14863 0.01202 0.29494 -0.00441 0.20184 42 3PY -0.01693 -0.07654 -0.01969 -0.00020 -0.14160 43 3PZ -0.00051 0.00018 -0.00050 -0.06551 -0.00069 44 4XX 0.04253 0.01175 0.01165 -0.00028 -0.00301 45 4YY -0.00878 0.00800 0.00859 -0.00010 0.01425 46 4ZZ 0.00868 0.00254 0.01658 -0.00017 0.00061 47 4XY 0.00188 0.00103 -0.00855 -0.00007 -0.00885 48 4XZ 0.00005 -0.00013 0.00000 0.02679 0.00002 49 4YZ -0.00003 -0.00001 -0.00003 0.00825 0.00005 50 4 O 1S -0.03910 -0.00024 -0.02177 0.04246 0.01091 51 2S 0.07402 0.00044 0.05079 -0.07973 -0.01597 52 2PX 0.00044 -0.01720 0.00076 0.00088 -0.00013 53 2PY 0.06270 -0.00090 -0.06378 0.16185 -0.05649 54 2PZ -0.19111 0.00008 -0.17690 0.02710 0.12699 55 3S 0.42221 0.00265 0.19881 -0.50423 -0.14348 56 3PX 0.00059 0.01740 0.00077 0.00111 -0.00028 57 3PY 0.03808 -0.00117 -0.05315 0.21782 -0.04980 58 3PZ -0.26969 -0.00035 -0.17875 0.09246 0.11612 59 4XX -0.02258 -0.00013 0.00140 0.01490 0.00638 60 4YY -0.00236 -0.00008 -0.00383 0.01401 0.00027 61 4ZZ -0.00500 -0.00002 -0.00356 0.00709 0.01041 62 4XY -0.00002 0.00142 0.00001 0.00002 0.00000 63 4XZ -0.00004 0.00935 -0.00001 0.00011 0.00004 64 4YZ 0.00546 0.00004 -0.00151 -0.00194 -0.00100 65 5 C 1S -0.08637 -0.09932 0.02102 0.00031 -0.07288 66 2S 0.16936 0.13282 -0.00832 -0.00072 0.08642 67 2PX 0.10842 -0.14353 0.27792 -0.00261 0.02555 68 2PY -0.05234 0.03673 0.02055 0.00218 0.16656 69 2PZ -0.00089 0.00096 -0.00017 -0.22290 0.00037 70 3S 1.05195 1.61336 -0.54499 -0.00192 1.16995 71 3PX 0.01281 -0.30720 0.69637 -0.00709 0.26984 72 3PY -0.23034 0.15929 0.02681 0.00669 0.58724 73 3PZ -0.00253 0.00323 -0.00056 -0.68797 0.00115 74 4XX -0.01133 -0.00553 -0.00237 0.00009 -0.00346 75 4YY -0.00349 -0.00583 0.00510 -0.00011 0.00206 76 4ZZ 0.00624 -0.01177 0.01114 0.00000 -0.01422 77 4XY -0.00754 -0.00223 0.01746 -0.00009 0.01565 78 4XZ -0.00003 0.00001 0.00009 -0.00312 0.00005 79 4YZ 0.00000 -0.00004 -0.00002 0.01579 0.00010 80 6 H 1S 0.01452 -0.03662 0.01390 0.06381 -0.05529 81 2S -0.29344 -0.82159 0.24926 0.74243 -0.89052 82 7 H 1S -0.05643 -0.02488 0.06713 -0.00022 0.06855 83 2S -0.68268 -0.76918 0.82241 -0.00031 0.34352 84 8 H 1S 0.01434 -0.03610 0.01376 -0.06430 -0.05560 85 2S -0.29648 -0.81696 0.24900 -0.74724 -0.89386 86 9 C 1S -0.08637 0.09932 0.02103 -0.00004 -0.07288 87 2S 0.16936 -0.13282 -0.00833 0.00040 0.08642 88 2PX -0.10841 -0.14352 -0.27792 -0.00248 -0.02556 89 2PY -0.05235 -0.03673 0.02054 -0.00189 0.16655 90 2PZ 0.00055 0.00074 0.00007 -0.22291 -0.00064 91 3S 1.05194 -1.61332 -0.54509 -0.00253 1.16997 92 3PX -0.01279 -0.30717 -0.69635 -0.00595 -0.26985 93 3PY -0.23036 -0.15930 0.02680 -0.00630 0.58722 94 3PZ 0.00161 0.00247 0.00029 -0.68799 -0.00188 95 4XX -0.01132 0.00553 -0.00237 -0.00009 -0.00346 96 4YY -0.00349 0.00583 0.00510 0.00003 0.00206 97 4ZZ 0.00624 0.01177 0.01114 0.00015 -0.01422 98 4XY 0.00754 -0.00223 -0.01746 -0.00006 -0.01565 99 4XZ -0.00002 -0.00002 0.00002 0.00312 0.00002 100 4YZ -0.00003 -0.00006 -0.00001 0.01579 0.00001 101 10 H 1S 0.01453 0.03661 0.01391 -0.06361 -0.05552 102 2S -0.29360 0.82152 0.24936 -0.73936 -0.89326 103 11 H 1S -0.05644 0.02487 0.06713 0.00001 0.06855 104 2S -0.68271 0.76914 0.82243 -0.00034 0.34351 105 12 H 1S 0.01433 0.03610 0.01375 0.06450 -0.05537 106 2S -0.29630 0.81700 0.24899 0.75031 -0.89110 107 13 O 1S -0.03908 0.00024 -0.02175 -0.04250 0.01077 108 2S 0.07396 -0.00044 0.05079 0.07976 -0.01566 109 2PX -0.00042 -0.01717 -0.00076 0.00088 0.00013 110 2PY 0.06244 0.00090 -0.06404 -0.16157 -0.05672 111 2PZ 0.19123 0.00007 0.17670 0.02728 -0.12695 112 3S 0.42196 -0.00266 0.19847 0.50482 -0.14199 113 3PX -0.00057 0.01745 -0.00077 0.00110 0.00028 114 3PY 0.03765 0.00117 -0.05338 -0.21767 -0.05023 115 3PZ 0.26972 -0.00036 0.17856 0.09247 -0.11591 116 4XX -0.02257 0.00013 0.00140 -0.01493 0.00634 117 4YY -0.00233 0.00008 -0.00381 -0.01402 0.00025 118 4ZZ -0.00501 0.00002 -0.00354 -0.00714 0.01042 119 4XY 0.00002 0.00144 -0.00001 0.00002 0.00000 120 4XZ -0.00004 -0.00933 -0.00001 -0.00011 0.00004 121 4YZ -0.00545 0.00004 0.00150 -0.00196 0.00097 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.13536 0.15050 0.15987 0.18187 0.20536 1 1 O 1S -0.04121 0.02859 0.00004 0.00045 -0.00007 2 2S 0.03496 -0.03785 0.00004 -0.05002 -0.00013 3 2PX 0.30127 -0.09291 -0.00086 0.24682 0.00110 4 2PY 0.04724 -0.01913 0.00024 -0.07108 -0.00012 5 2PZ -0.00010 0.00013 0.07101 0.00057 -0.23322 6 3S 0.60970 -0.37381 -0.00100 0.18635 0.00197 7 3PX 0.50109 -0.21836 -0.00171 0.40911 0.00152 8 3PY 0.13106 0.00007 0.00026 -0.04081 0.00015 9 3PZ -0.00011 -0.00003 0.14005 0.00074 -0.25976 10 4XX -0.02357 0.01353 0.00004 -0.00315 0.00001 11 4YY -0.01409 0.00301 0.00003 -0.01444 -0.00008 12 4ZZ -0.02523 0.01679 0.00006 -0.01976 -0.00018 13 4XY 0.00244 -0.01120 -0.00004 -0.00629 -0.00001 14 4XZ -0.00009 0.00010 -0.01185 -0.00003 -0.01947 15 4YZ 0.00006 0.00000 0.00735 -0.00005 0.00784 16 2 S 1S 0.00000 0.00000 -0.00014 0.02260 -0.00002 17 2S 0.00000 0.00000 0.00041 -0.05619 0.00005 18 2PX -0.08492 -0.04028 -0.00017 0.00000 -0.00019 19 2PY 0.00000 0.00000 -0.00008 0.14680 0.00021 20 2PZ -0.00048 0.00020 0.00000 0.00015 -0.16494 21 3S 0.00002 0.00001 -0.00240 0.43691 -0.00032 22 3PX 0.27940 0.12034 0.00057 0.00000 0.00082 23 3PY 0.00000 0.00000 0.00019 -0.50641 -0.00073 24 3PZ 0.00159 -0.00074 0.00000 -0.00052 0.57144 25 4S 0.00001 0.00000 0.00013 -0.32963 0.00001 26 4PX 0.29213 0.07982 0.00016 0.00000 -0.00354 27 4PY 0.00000 0.00000 0.00226 -0.59705 -0.00078 28 4PZ 0.00374 -0.00312 0.00001 -0.00067 0.91742 29 5XX 0.00000 0.00000 -0.00008 -0.05717 -0.00003 30 5YY 0.00000 0.00000 -0.00005 -0.04332 0.00035 31 5ZZ 0.00000 0.00000 0.00007 0.08867 -0.00033 32 5XY 0.05809 -0.02401 0.00004 0.00000 0.00075 33 5XZ 0.00006 -0.00007 0.01341 -0.00055 0.00000 34 5YZ -0.00011 0.00022 0.00000 -0.00018 -0.19341 35 3 O 1S 0.04121 -0.02859 0.00002 0.00045 0.00009 36 2S -0.03496 0.03785 0.00015 -0.05002 0.00012 37 2PX 0.30126 -0.09292 0.00102 -0.24682 0.00122 38 2PY -0.04724 0.01912 0.00064 -0.07108 0.00071 39 2PZ -0.00042 0.00028 -0.07101 -0.00073 -0.23322 40 3S -0.60968 0.37381 -0.00094 0.18635 -0.00235 41 3PX 0.50108 -0.21836 0.00183 -0.40911 0.00183 42 3PY -0.13106 -0.00007 0.00077 -0.04081 0.00048 43 3PZ -0.00081 0.00022 -0.14005 -0.00076 -0.25976 44 4XX 0.02357 -0.01353 0.00006 -0.00315 0.00000 45 4YY 0.01409 -0.00301 0.00007 -0.01444 0.00006 46 4ZZ 0.02523 -0.01679 0.00005 -0.01976 0.00021 47 4XY 0.00244 -0.01120 0.00004 0.00629 -0.00005 48 4XZ 0.00011 -0.00012 -0.01185 -0.00004 0.01948 49 4YZ 0.00004 0.00008 -0.00735 0.00008 0.00784 50 4 O 1S 0.00019 -0.00015 -0.00006 -0.01952 0.04251 51 2S -0.00054 0.00014 0.00033 0.02552 -0.05694 52 2PX -0.05908 -0.04704 -0.08169 0.00012 -0.00071 53 2PY 0.00048 -0.00049 -0.00056 0.13125 0.19507 54 2PZ -0.00015 0.00008 -0.00023 -0.06964 0.07165 55 3S -0.00168 0.00215 -0.00042 0.29306 -0.59410 56 3PX -0.08721 -0.03579 -0.02014 0.00038 -0.00062 57 3PY 0.00075 -0.00076 -0.00058 0.10955 0.24490 58 3PZ 0.00009 -0.00039 -0.00006 -0.15757 0.13435 59 4XX 0.00010 -0.00008 0.00004 -0.01463 0.01119 60 4YY -0.00004 -0.00010 0.00008 0.00113 0.03425 61 4ZZ -0.00010 -0.00008 0.00005 -0.01308 0.01921 62 4XY -0.00019 -0.00296 -0.00054 -0.00003 -0.00006 63 4XZ -0.00532 0.00188 0.00383 0.00003 -0.00004 64 4YZ -0.00003 0.00002 0.00000 0.00982 0.00454 65 5 C 1S -0.06414 0.02303 -0.00028 0.03603 -0.00026 66 2S 0.10674 -0.02910 0.00048 -0.03820 0.00048 67 2PX 0.26775 0.01424 0.00037 0.04162 0.00030 68 2PY 0.02407 0.30127 -0.00232 0.25139 -0.00133 69 2PZ -0.00240 0.00241 0.31900 0.00238 0.22968 70 3S 0.73591 -0.32129 0.00418 -0.64020 0.00412 71 3PX 0.83976 -0.00760 0.00164 -0.11948 0.00202 72 3PY -0.01505 0.96773 -0.00669 0.70422 -0.00514 73 3PZ -0.00724 0.00770 0.93835 0.00751 0.62975 74 4XX -0.01839 0.01194 -0.00001 0.00270 -0.00007 75 4YY 0.00580 0.00371 0.00011 0.00575 0.00008 76 4ZZ 0.00913 -0.01576 -0.00010 -0.00781 0.00004 77 4XY 0.01958 0.00208 0.00005 -0.01619 0.00015 78 4XZ 0.00015 -0.00002 -0.00132 -0.00007 -0.00654 79 4YZ 0.00007 0.00005 -0.01468 0.00004 -0.00225 80 6 H 1S 0.00742 -0.04975 -0.06856 -0.00903 -0.02938 81 2S -0.23923 -0.54933 -1.07728 -0.24579 -0.78226 82 7 H 1S 0.05582 0.06298 0.00006 -0.01199 0.00024 83 2S 0.31053 1.22692 -0.00344 1.00102 -0.00248 84 8 H 1S 0.00656 -0.04927 0.06855 -0.00836 0.02945 85 2S -0.25381 -0.54310 1.07664 -0.23691 0.78017 86 9 C 1S 0.06414 -0.02303 -0.00025 0.03603 0.00020 87 2S -0.10674 0.02910 0.00036 -0.03820 -0.00040 88 2PX 0.26776 0.01424 0.00009 -0.04162 0.00016 89 2PY -0.02406 -0.30127 -0.00161 0.25140 0.00045 90 2PZ -0.00203 0.00178 -0.31900 -0.00136 0.22969 91 3S -0.73592 0.32128 0.00401 -0.64020 -0.00318 92 3PX 0.83980 -0.00761 -0.00056 0.11949 0.00124 93 3PY 0.01508 -0.96774 -0.00460 0.70426 0.00251 94 3PZ -0.00587 0.00553 -0.93837 -0.00432 0.62977 95 4XX 0.01839 -0.01194 -0.00002 0.00270 0.00005 96 4YY -0.00580 -0.00371 0.00002 0.00575 -0.00005 97 4ZZ -0.00913 0.01576 -0.00001 -0.00781 -0.00004 98 4XY 0.01958 0.00208 -0.00004 0.01619 0.00011 99 4XZ -0.00006 0.00000 -0.00132 -0.00002 0.00654 100 4YZ 0.00009 -0.00004 0.01468 0.00001 -0.00225 101 10 H 1S -0.00737 0.04984 -0.06851 -0.00896 0.02939 102 2S 0.24011 0.55054 -1.07646 -0.24493 0.78216 103 11 H 1S -0.05582 -0.06298 -0.00005 -0.01199 -0.00019 104 2S -0.31055 -1.22690 -0.00499 1.00103 0.00179 105 12 H 1S -0.00661 0.04919 0.06860 -0.00843 -0.02944 106 2S 0.25292 0.54189 1.07746 -0.23779 -0.78028 107 13 O 1S -0.00019 0.00015 -0.00006 -0.01952 -0.04253 108 2S 0.00054 -0.00014 0.00034 0.02553 0.05703 109 2PX -0.05920 -0.04726 0.08138 -0.00012 -0.00072 110 2PY -0.00048 0.00050 -0.00056 0.13109 -0.19533 111 2PZ -0.00016 0.00008 0.00023 0.06998 0.07132 112 3S 0.00166 -0.00215 -0.00042 0.29300 0.59406 113 3PX -0.08729 -0.03585 0.01987 -0.00038 -0.00062 114 3PY -0.00074 0.00076 -0.00058 0.10922 -0.24530 115 3PZ 0.00007 -0.00039 0.00006 0.15780 0.13392 116 4XX -0.00010 0.00008 0.00004 -0.01462 -0.01118 117 4YY 0.00004 0.00010 0.00008 0.00117 -0.03425 118 4ZZ 0.00010 0.00008 0.00005 -0.01311 -0.01919 119 4XY -0.00021 -0.00296 0.00051 0.00003 -0.00006 120 4XZ 0.00531 -0.00189 0.00384 0.00003 0.00004 121 4YZ -0.00003 0.00002 0.00000 -0.00978 0.00450 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.33351 0.35480 0.39581 0.42168 0.45948 1 1 O 1S 0.03953 -0.00590 0.00006 0.00106 0.00759 2 2S 0.01939 -0.01517 0.00069 0.11740 -0.12576 3 2PX 0.05841 0.09026 -0.00045 -0.05420 -0.00939 4 2PY 0.12873 -0.05432 0.00069 0.06520 0.02979 5 2PZ -0.00019 -0.00005 -0.09817 0.00037 0.00015 6 3S -0.99000 0.24681 -0.00476 -0.45090 0.42702 7 3PX 0.54206 0.01774 0.00128 0.10480 0.19315 8 3PY -0.13008 -0.12374 -0.00103 -0.13081 0.02405 9 3PZ 0.00086 -0.00036 -0.25075 0.00163 -0.00028 10 4XX -0.02550 0.01976 -0.00001 0.03248 0.06311 11 4YY 0.03785 -0.02955 0.00017 0.02184 -0.07951 12 4ZZ 0.07679 -0.01046 0.00055 0.05437 -0.05441 13 4XY 0.04098 -0.00550 0.00034 0.03450 0.06332 14 4XZ -0.00019 0.00010 0.03030 -0.00022 -0.00006 15 4YZ 0.00008 -0.00005 -0.03189 0.00035 0.00008 16 2 S 1S -0.03819 -0.03558 -0.00001 0.00000 -0.00021 17 2S -0.04778 0.03891 -0.00003 0.00000 -0.05931 18 2PX 0.00000 0.00000 0.00133 0.21253 0.00000 19 2PY -0.06195 0.21128 -0.00031 0.00000 -0.07710 20 2PZ -0.00015 0.00027 0.22778 -0.00160 -0.00012 21 3S -1.22873 -0.86342 -0.00033 0.00000 -0.19311 22 3PX 0.00000 0.00000 -0.00613 -0.94424 0.00001 23 3PY 0.33034 -0.85558 0.00130 0.00000 0.34288 24 3PZ 0.00067 -0.00110 -0.93032 0.00641 0.00050 25 4S 3.23150 1.47683 0.00112 0.00002 1.19816 26 4PX 0.00000 0.00000 0.01322 2.09401 -0.00001 27 4PY -1.62687 1.39432 -0.00302 0.00001 -0.19559 28 4PZ -0.00248 0.00168 1.95338 -0.01275 -0.00006 29 5XX 0.04152 -0.14110 0.00005 0.00000 -0.29230 30 5YY -0.07018 -0.02902 -0.00052 0.00001 0.31774 31 5ZZ 0.05155 0.18500 0.00047 0.00000 -0.05538 32 5XY 0.00000 0.00000 -0.00062 0.02974 0.00000 33 5XZ -0.00011 -0.00108 0.00000 0.00004 0.00060 34 5YZ -0.00026 -0.00022 0.25870 -0.00216 0.00044 35 3 O 1S 0.03953 -0.00590 -0.00004 -0.00106 0.00759 36 2S 0.01939 -0.01517 -0.00061 -0.11740 -0.12575 37 2PX -0.05841 -0.09026 -0.00055 -0.05420 0.00939 38 2PY 0.12873 -0.05432 -0.00031 -0.06520 0.02979 39 2PZ 0.00063 0.00001 -0.09817 0.00004 -0.00031 40 3S -0.99000 0.24681 0.00396 0.45090 0.42702 41 3PX -0.54206 -0.01773 0.00077 0.10480 -0.19315 42 3PY -0.13007 -0.12374 0.00154 0.13080 0.02405 43 3PZ -0.00079 0.00011 -0.25075 0.00173 0.00050 44 4XX -0.02550 0.01976 0.00000 -0.03248 0.06311 45 4YY 0.03786 -0.02955 0.00001 -0.02184 -0.07951 46 4ZZ 0.07679 -0.01046 -0.00060 -0.05437 -0.05441 47 4XY -0.04098 0.00550 0.00037 0.03449 -0.06332 48 4XZ -0.00023 0.00011 -0.03030 0.00028 -0.00029 49 4YZ -0.00015 -0.00001 -0.03189 0.00042 -0.00009 50 4 O 1S 0.02295 0.02148 0.02671 -0.00022 0.02259 51 2S -0.03224 0.03405 0.04371 -0.00042 -0.02519 52 2PX -0.00003 0.00056 -0.00082 -0.14854 -0.00087 53 2PY 0.10701 -0.13249 -0.08925 0.00096 -0.08298 54 2PZ -0.09894 -0.16011 -0.20626 0.00150 0.09136 55 3S -0.37017 -0.64728 -0.79502 0.00716 -0.33750 56 3PX -0.00017 -0.00035 -0.00197 -0.22243 -0.00076 57 3PY 0.28969 -0.07238 0.10430 -0.00092 0.11395 58 3PZ 0.06408 0.10510 -0.00885 -0.00040 0.17671 59 4XX 0.01615 0.04216 0.05134 -0.00054 -0.01096 60 4YY 0.00457 0.05228 0.01008 -0.00007 0.00251 61 4ZZ -0.00884 -0.03459 0.01506 -0.00003 0.03275 62 4XY 0.00006 0.00005 0.00035 0.02781 -0.00007 63 4XZ 0.00010 0.00025 0.00032 0.01936 -0.00019 64 4YZ -0.02858 -0.02125 -0.04886 0.00054 -0.03168 65 5 C 1S 0.00515 0.00098 -0.00003 -0.00983 -0.00552 66 2S -0.04115 0.02678 0.00012 -0.00668 0.22228 67 2PX -0.16416 -0.04174 0.00100 0.11333 0.51583 68 2PY 0.04508 -0.08893 0.00083 0.16643 -0.15397 69 2PZ 0.00010 -0.00076 -0.08846 0.00141 -0.00097 70 3S 0.00165 0.12103 -0.00049 -0.02146 -0.43438 71 3PX -0.29999 -0.18247 0.00206 0.36045 -0.96679 72 3PY 0.06317 0.23979 -0.00227 -0.21103 0.31609 73 3PZ 0.00139 0.00004 0.39724 -0.00238 0.00221 74 4XX 0.02192 0.01859 -0.00015 -0.03244 0.01186 75 4YY -0.01551 0.02102 0.00016 -0.01358 0.00072 76 4ZZ -0.00701 -0.02116 -0.00007 0.02830 -0.00051 77 4XY 0.01574 0.00909 -0.00035 -0.04437 0.00791 78 4XZ 0.00009 -0.00008 0.01874 -0.00020 -0.00002 79 4YZ -0.00010 0.00030 -0.01565 -0.00018 0.00001 80 6 H 1S -0.05423 -0.07405 -0.09022 0.12558 -0.09149 81 2S -0.14036 -0.16703 -0.29381 0.19742 -0.03297 82 7 H 1S 0.02132 0.06598 -0.00073 -0.16285 -0.05313 83 2S -0.19555 -0.09016 0.00209 0.31893 -0.02299 84 8 H 1S -0.05381 -0.07475 0.09133 0.12544 -0.09155 85 2S -0.13932 -0.17018 0.29603 0.19619 -0.03275 86 9 C 1S 0.00515 0.00098 0.00005 0.00983 -0.00552 87 2S -0.04115 0.02678 -0.00013 0.00669 0.22228 88 2PX 0.16416 0.04173 0.00120 0.11332 -0.51583 89 2PY 0.04508 -0.08893 -0.00069 -0.16644 -0.15397 90 2PZ 0.00019 0.00034 -0.08846 0.00102 0.00014 91 3S 0.00165 0.12103 0.00042 0.02145 -0.43438 92 3PX 0.29999 0.18247 0.00223 0.36047 0.96679 93 3PY 0.06317 0.23978 0.00110 0.21103 0.31609 94 3PZ -0.00096 0.00059 0.39724 -0.00211 -0.00040 95 4XX 0.02192 0.01859 0.00021 0.03244 0.01186 96 4YY -0.01551 0.02102 -0.00005 0.01358 0.00072 97 4ZZ -0.00701 -0.02116 -0.00007 -0.02830 -0.00051 98 4XY -0.01574 -0.00909 -0.00032 -0.04437 -0.00791 99 4XZ 0.00007 -0.00006 -0.01874 0.00014 -0.00002 100 4YZ 0.00006 -0.00013 -0.01565 -0.00001 0.00000 101 10 H 1S -0.05422 -0.07411 0.09008 -0.12579 -0.09146 102 2S -0.14034 -0.16749 0.29369 -0.19795 -0.03284 103 11 H 1S 0.02132 0.06598 0.00088 0.16285 -0.05313 104 2S -0.19555 -0.09016 -0.00247 -0.31893 -0.02299 105 12 H 1S -0.05381 -0.07469 -0.09146 -0.12523 -0.09157 106 2S -0.13933 -0.16972 -0.29615 -0.19566 -0.03287 107 13 O 1S 0.02298 0.02148 -0.02670 0.00022 0.02258 108 2S -0.03223 0.03406 -0.04374 0.00042 -0.02515 109 2PX 0.00003 -0.00056 -0.00082 -0.14854 0.00088 110 2PY 0.10673 -0.13276 0.08984 -0.00096 -0.08281 111 2PZ 0.09933 0.15978 -0.20607 0.00149 -0.09147 112 3S -0.37082 -0.64722 0.79490 -0.00718 -0.33742 113 3PX 0.00017 0.00035 -0.00197 -0.22245 0.00076 114 3PY 0.28993 -0.07215 -0.10402 0.00093 0.11426 115 3PZ -0.06348 -0.10530 -0.00910 -0.00040 -0.17644 116 4XX 0.01620 0.04215 -0.05134 0.00054 -0.01093 117 4YY 0.00447 0.05222 -0.00990 0.00007 0.00239 118 4ZZ -0.00873 -0.03449 -0.01524 0.00003 0.03287 119 4XY -0.00006 -0.00005 0.00036 0.02785 0.00007 120 4XZ 0.00010 0.00025 -0.00032 -0.01930 -0.00019 121 4YZ 0.02865 0.02145 -0.04883 0.00054 0.03162 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.49030 0.53665 0.56110 0.56121 0.63198 1 1 O 1S 0.00333 -0.00005 -0.00484 -0.00050 -0.00012 2 2S -0.08198 -0.00006 -0.04987 -0.00440 0.00023 3 2PX -0.19730 -0.00106 -0.14565 -0.01435 -0.00182 4 2PY -0.15806 -0.00088 -0.18709 -0.01832 -0.00227 5 2PZ 0.00014 0.20556 0.00587 -0.06511 -0.19633 6 3S 0.56973 0.00180 0.26861 0.02597 0.00250 7 3PX 0.27943 0.00092 0.17768 0.01689 0.00130 8 3PY 0.06921 0.00027 0.02611 0.00265 0.00207 9 3PZ -0.00019 0.07349 0.00666 -0.07726 0.16600 10 4XX 0.07794 0.00005 -0.02053 -0.00182 -0.00026 11 4YY -0.02505 0.00018 0.02120 0.00211 0.00046 12 4ZZ -0.05307 -0.00020 -0.03493 -0.00326 -0.00013 13 4XY 0.04262 0.00008 0.01326 0.00120 -0.00019 14 4XZ -0.00003 0.00402 -0.00039 0.00331 -0.05218 15 4YZ -0.00014 -0.00297 -0.00006 -0.00247 0.08756 16 2 S 1S 0.00000 0.00005 0.00542 0.00053 -0.00002 17 2S 0.00000 0.00017 0.02792 0.00270 0.00003 18 2PX -0.04637 -0.00002 0.00000 0.00003 -0.00015 19 2PY 0.00000 -0.00005 -0.00362 -0.00025 0.00012 20 2PZ 0.00042 0.00000 0.00807 -0.08429 0.00000 21 3S 0.00000 0.00202 0.25407 0.02460 -0.00042 22 3PX 0.19355 0.00005 -0.00001 0.00005 0.00101 23 3PY 0.00000 0.00017 0.02143 0.00166 -0.00034 24 3PZ -0.00150 0.00000 -0.03332 0.34824 0.00000 25 4S 0.00000 -0.00494 -0.87540 -0.08445 0.00100 26 4PX -0.09433 0.00002 0.00006 -0.00053 -0.00394 27 4PY 0.00000 -0.00135 -0.53438 -0.05030 0.00141 28 4PZ 0.00199 -0.00001 0.07211 -0.76177 0.00002 29 5XX 0.00000 0.00192 0.32678 0.03151 -0.00013 30 5YY 0.00000 -0.00139 -0.36460 -0.03510 -0.00522 31 5ZZ 0.00000 -0.00035 0.01922 0.00183 0.00519 32 5XY 0.03714 0.00020 -0.00003 0.00035 -0.00102 33 5XZ -0.00005 -0.14387 -0.00085 -0.00008 0.77926 34 5YZ 0.00044 0.00000 0.00405 -0.04723 -0.00002 35 3 O 1S -0.00333 -0.00004 -0.00484 -0.00044 -0.00009 36 2S 0.08198 0.00001 -0.04980 -0.00513 -0.00051 37 2PX -0.19730 0.00087 0.14570 0.01381 0.00220 38 2PY 0.15806 -0.00026 -0.18716 -0.01756 -0.00260 39 2PZ 0.00074 -0.20556 0.00628 -0.06507 0.19632 40 3S -0.56973 0.00158 0.26862 0.02586 0.00281 41 3PX 0.27943 -0.00099 -0.17763 -0.01735 -0.00149 42 3PY -0.06921 0.00035 0.02610 0.00271 0.00293 43 3PZ -0.00057 -0.07348 0.00836 -0.07710 -0.16599 44 4XX -0.07794 0.00004 -0.02050 -0.00214 -0.00053 45 4YY 0.02505 0.00021 0.02120 0.00205 0.00059 46 4ZZ 0.05307 -0.00019 -0.03491 -0.00349 -0.00056 47 4XY 0.04262 -0.00008 -0.01325 -0.00134 0.00010 48 4XZ 0.00029 0.00402 0.00014 -0.00333 -0.05218 49 4YZ -0.00026 0.00297 0.00072 -0.00239 -0.08755 50 4 O 1S 0.00001 -0.00004 -0.01933 -0.00829 0.00003 51 2S 0.00052 0.00012 0.08608 -0.06042 0.00043 52 2PX 0.02612 0.14896 0.00137 0.00025 -0.26196 53 2PY -0.00013 0.00076 0.15477 0.06385 0.00116 54 2PZ -0.00050 0.00010 -0.05599 0.07957 -0.00174 55 3S -0.00145 0.00113 0.24632 0.38505 -0.00128 56 3PX -0.01065 -0.05446 0.00010 0.00037 0.03266 57 3PY -0.00004 -0.00020 -0.05721 -0.05670 -0.00026 58 3PZ -0.00004 -0.00048 -0.16523 -0.01468 0.00053 59 4XX 0.00024 0.00011 0.03824 -0.01498 0.00071 60 4YY 0.00016 0.00005 0.01365 -0.02364 0.00041 61 4ZZ 0.00014 0.00000 -0.00044 -0.02419 -0.00059 62 4XY 0.00359 0.02366 0.00001 0.00003 -0.07094 63 4XZ -0.01030 0.01176 0.00028 -0.00004 -0.06551 64 4YZ -0.00012 0.00021 0.04412 0.02669 0.00016 65 5 C 1S 0.01884 -0.00006 -0.01041 -0.00101 -0.00017 66 2S -0.23706 0.00000 0.01439 0.00116 0.00135 67 2PX -0.53027 0.00002 0.07826 0.00699 0.00232 68 2PY 0.36630 -0.00096 -0.47924 -0.04386 0.00228 69 2PZ 0.00211 -0.48954 0.05380 -0.54236 -0.19598 70 3S 0.41410 -0.00011 -0.07875 -0.00713 -0.00181 71 3PX 0.77984 0.00146 0.03273 0.00424 -0.00541 72 3PY -0.69669 0.00111 1.02807 0.09410 -0.00533 73 3PZ -0.00377 1.17358 -0.12075 1.21466 0.40372 74 4XX 0.03166 -0.00017 -0.02573 -0.00245 -0.00020 75 4YY -0.01576 0.00082 0.02797 0.00337 0.00024 76 4ZZ 0.00839 -0.00091 -0.04297 -0.00489 -0.00012 77 4XY -0.03099 0.00030 0.04655 0.00451 0.00019 78 4XZ -0.00015 -0.00545 0.00156 -0.01259 0.00368 79 4YZ -0.00015 -0.07067 0.00857 -0.07934 -0.03931 80 6 H 1S 0.10504 -0.26548 -0.08623 -0.26334 -0.06213 81 2S 0.05578 -0.29999 -0.09402 -0.24984 -0.07756 82 7 H 1S -0.02144 0.00146 0.20875 0.02022 -0.00058 83 2S -0.10793 0.00172 0.26795 0.02613 -0.00288 84 8 H 1S 0.10532 0.26393 -0.13829 0.24128 0.06102 85 2S 0.05606 0.29825 -0.14391 0.22638 0.07877 86 9 C 1S -0.01884 -0.00007 -0.01041 -0.00100 -0.00009 87 2S 0.23706 0.00015 0.01435 0.00161 0.00112 88 2PX -0.53027 -0.00068 -0.07819 -0.00778 -0.00098 89 2PY -0.36630 -0.00216 -0.47896 -0.04669 -0.00045 90 2PZ 0.00053 0.48953 0.04922 -0.54280 0.19598 91 3S -0.41410 -0.00032 -0.07868 -0.00794 -0.00237 92 3PX 0.77985 -0.00004 -0.03284 -0.00302 0.00051 93 3PY 0.69669 0.00402 1.02748 0.10000 0.00120 94 3PZ -0.00093 -1.17357 -0.11020 1.21569 -0.40375 95 4XX -0.03166 -0.00018 -0.02572 -0.00254 -0.00031 96 4YY 0.01576 0.00037 0.02806 0.00249 0.00029 97 4ZZ -0.00839 -0.00044 -0.04308 -0.00384 -0.00005 98 4XY -0.03099 -0.00029 -0.04656 -0.00446 -0.00024 99 4XZ 0.00002 -0.00545 -0.00103 0.01264 0.00368 100 4YZ -0.00008 0.07067 0.00698 -0.07950 0.03931 101 10 H 1S -0.10503 -0.26537 -0.13494 0.24207 -0.06173 102 2S -0.05576 -0.29984 -0.14008 0.22725 -0.07786 103 11 H 1S 0.02144 0.00117 0.20877 0.02000 0.00071 104 2S 0.10793 0.00140 0.26799 0.02567 0.00068 105 12 H 1S -0.10532 0.26404 -0.08966 -0.26321 0.06143 106 2S -0.05608 0.29841 -0.09795 -0.24971 0.07846 107 13 O 1S -0.00001 -0.00004 -0.02054 0.00447 0.00003 108 2S -0.00052 0.00012 0.07323 0.07577 0.00042 109 2PX 0.02621 -0.14892 -0.00139 -0.00001 0.26220 110 2PY 0.00013 0.00076 0.16403 -0.03331 0.00115 111 2PZ -0.00050 -0.00010 0.04027 0.08881 0.00174 112 3S 0.00145 0.00112 0.31439 -0.33132 -0.00125 113 3PX -0.01078 0.05446 -0.00018 0.00035 -0.03165 114 3PY 0.00004 -0.00020 -0.06725 0.04470 -0.00026 115 3PZ -0.00004 0.00048 0.16479 0.01704 -0.00053 116 4XX -0.00024 0.00011 0.03473 0.02205 0.00071 117 4YY -0.00015 0.00006 0.00917 0.02579 0.00040 118 4ZZ -0.00014 0.00000 -0.00512 0.02374 -0.00060 119 4XY 0.00356 -0.02367 -0.00002 0.00003 0.07104 120 4XZ 0.01032 0.01173 0.00027 0.00009 -0.06535 121 4YZ -0.00012 -0.00021 -0.04834 0.01779 -0.00015 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.67188 0.69910 0.77290 0.77908 0.80817 1 1 O 1S 0.00629 -0.00837 0.01405 -0.00006 0.00007 2 2S -0.20393 -0.07495 -0.23343 0.00110 -0.00072 3 2PX -0.10644 -0.30168 -0.06096 -0.00048 -0.00147 4 2PY 0.02668 -0.21477 0.13029 -0.00043 0.00178 5 2PZ 0.00023 0.00049 -0.00099 0.16309 0.10380 6 3S 0.15451 0.31351 0.23715 -0.00103 0.00073 7 3PX 0.02979 0.20893 0.12549 0.00065 0.00155 8 3PY 0.10426 0.32558 -0.25082 0.00082 -0.00255 9 3PZ -0.00005 -0.00074 0.00160 -0.16854 -0.19194 10 4XX -0.07179 -0.07729 -0.05746 0.00023 -0.00008 11 4YY -0.05880 0.02653 -0.03947 0.00037 -0.00014 12 4ZZ -0.03176 -0.00985 -0.07479 0.00032 -0.00023 13 4XY 0.04130 0.01473 -0.02382 0.00007 -0.00038 14 4XZ -0.00004 0.00006 0.00032 0.06229 -0.06753 15 4YZ 0.00041 -0.00060 0.00024 0.00091 -0.01891 16 2 S 1S 0.00000 -0.00706 -0.01695 -0.00002 -0.00008 17 2S 0.00000 -0.02130 0.00067 0.00002 0.00038 18 2PX 0.06521 0.00000 0.00000 0.00037 0.00000 19 2PY 0.00000 -0.00016 0.08141 0.00024 0.00038 20 2PZ -0.00036 0.00006 0.00025 -0.14289 0.00000 21 3S 0.00000 -0.27475 -0.44443 -0.00043 -0.00151 22 3PX -0.42218 0.00000 0.00000 -0.00193 0.00001 23 3PY 0.00000 0.02457 -0.46752 -0.00134 -0.00220 24 3PZ 0.00115 -0.00024 -0.00136 0.78473 0.00000 25 4S 0.00001 0.87331 -0.02079 0.00013 0.00163 26 4PX 1.58790 0.00002 0.00001 -0.00130 -0.00042 27 4PY 0.00001 0.32304 -0.02800 0.00009 0.00100 28 4PZ -0.00407 0.00101 0.00016 0.03177 0.00000 29 5XX -0.00001 0.22357 0.38140 0.00046 0.00162 30 5YY -0.00001 -0.45916 -0.06283 -0.00096 -0.00069 31 5ZZ 0.00001 0.24603 -0.43490 0.00049 0.00044 32 5XY 0.08952 0.00001 0.00000 -0.00007 0.00045 33 5XZ 0.00210 -0.00624 0.00156 0.00000 0.22272 34 5YZ 0.00035 -0.00090 -0.00001 0.45042 0.00000 35 3 O 1S -0.00629 -0.00837 0.01405 0.00009 0.00012 36 2S 0.20393 -0.07494 -0.23342 -0.00159 -0.00190 37 2PX -0.10643 0.30168 0.06096 -0.00011 0.00152 38 2PY -0.02668 -0.21477 0.13029 0.00047 0.00242 39 2PZ 0.00101 -0.00128 0.00107 0.16310 -0.10378 40 3S -0.15452 0.31350 0.23714 0.00148 0.00206 41 3PX 0.02979 -0.20893 -0.12549 0.00027 -0.00201 42 3PY -0.10425 0.32557 -0.25081 -0.00115 -0.00399 43 3PZ -0.00107 0.00183 -0.00204 -0.16855 0.19192 44 4XX 0.07179 -0.07729 -0.05746 -0.00039 -0.00048 45 4YY 0.05880 0.02653 -0.03947 -0.00047 -0.00057 46 4ZZ 0.03176 -0.00985 -0.07479 -0.00041 -0.00032 47 4XY 0.04130 -0.01473 0.02382 0.00032 0.00073 48 4XZ -0.00016 0.00001 0.00055 -0.06228 -0.06753 49 4YZ 0.00009 0.00068 -0.00022 0.00090 0.01891 50 4 O 1S -0.00006 0.01453 -0.02536 0.03039 -0.00005 51 2S -0.00177 -0.06640 0.21727 -0.38653 -0.00070 52 2PX -0.05709 0.00055 -0.00163 0.00068 0.23336 53 2PY -0.00020 0.03755 -0.04786 -0.21768 -0.00097 54 2PZ 0.00055 -0.10718 0.22983 -0.12979 -0.00009 55 3S 0.00553 -0.21740 -0.03120 0.20933 0.00137 56 3PX -0.18496 0.00032 0.00279 -0.00186 -0.27803 57 3PY -0.00017 0.06507 -0.18817 0.48521 0.00042 58 3PZ -0.00063 0.18565 -0.61018 0.62102 -0.00103 59 4XX -0.00026 -0.00458 0.07851 -0.10543 0.00010 60 4YY -0.00078 0.02706 0.04853 -0.14033 -0.00031 61 4ZZ -0.00069 -0.06248 0.06958 -0.10174 -0.00053 62 4XY 0.00848 0.00048 0.00008 0.00003 -0.01864 63 4XZ 0.00022 0.00075 0.00023 -0.00018 -0.03168 64 4YZ 0.00020 0.01502 -0.00794 0.00731 -0.00014 65 5 C 1S 0.02990 -0.03622 -0.02762 -0.00024 -0.00041 66 2S 0.03927 0.01720 -0.22707 0.00047 -0.00033 67 2PX -0.32373 0.29750 -0.00076 0.00005 -0.00058 68 2PY -0.44633 0.29643 -0.21034 -0.00100 -0.00514 69 2PZ -0.00105 0.00143 -0.00520 0.23119 0.55695 70 3S -0.38507 0.19669 0.68079 0.00151 0.00360 71 3PX 1.18292 -0.83352 -0.13650 -0.00088 -0.00132 72 3PY 1.18888 -0.81797 0.31756 0.00137 0.00868 73 3PZ 0.00425 -0.00437 0.00800 -0.26110 -0.94628 74 4XX -0.01346 -0.03901 -0.04799 0.00022 -0.00035 75 4YY 0.08262 -0.05989 -0.04971 0.00033 0.00041 76 4ZZ -0.03025 0.03910 0.02441 -0.00061 -0.00053 77 4XY 0.00070 0.02199 -0.06018 -0.00050 -0.00123 78 4XZ 0.00015 0.00014 -0.00062 0.02225 0.06348 79 4YZ 0.00048 -0.00041 0.00026 -0.06112 -0.10490 80 6 H 1S 0.13454 -0.08563 0.03277 -0.20584 -0.41824 81 2S -0.06725 0.11435 -0.36801 0.33694 0.89482 82 7 H 1S 0.34968 -0.24817 -0.45070 -0.00235 -0.00668 83 2S 0.87380 -0.58906 0.31394 0.00103 0.00635 84 8 H 1S 0.13584 -0.08649 0.02726 0.20350 0.41774 85 2S -0.06868 0.11397 -0.35690 -0.33762 -0.90205 86 9 C 1S -0.02990 -0.03622 -0.02762 0.00014 -0.00026 87 2S -0.03926 0.01720 -0.22707 -0.00073 -0.00030 88 2PX -0.32373 -0.29750 0.00075 -0.00006 0.00064 89 2PY 0.44634 0.29645 -0.21035 -0.00025 -0.00318 90 2PZ 0.00025 -0.00067 0.00359 0.23122 -0.55696 91 3S 0.38505 0.19670 0.68082 -0.00008 0.00272 92 3PX 1.18291 0.83354 0.13652 -0.00043 0.00026 93 3PY -1.18890 -0.81801 0.31757 0.00019 0.00495 94 3PZ 0.00073 0.00209 -0.00577 -0.26115 0.94630 95 4XX 0.01346 -0.03901 -0.04799 -0.00029 -0.00041 96 4YY -0.08262 -0.05989 -0.04971 -0.00013 -0.00014 97 4ZZ 0.03025 0.03910 0.02441 0.00033 0.00021 98 4XY 0.00070 -0.02199 0.06018 -0.00018 0.00084 99 4XZ -0.00006 0.00001 -0.00039 -0.02225 0.06348 100 4YZ 0.00018 0.00003 -0.00031 -0.06113 0.10490 101 10 H 1S -0.13480 -0.08573 0.03203 0.20587 -0.41743 102 2S 0.06724 0.11440 -0.36677 -0.33786 0.89510 103 11 H 1S -0.34967 -0.24817 -0.45071 0.00087 -0.00532 104 2S -0.87380 -0.58909 0.31392 0.00009 0.00564 105 12 H 1S -0.13557 -0.08640 0.02799 -0.20350 0.41854 106 2S 0.06870 0.11392 -0.35815 0.33677 -0.90176 107 13 O 1S 0.00006 0.01453 -0.02531 -0.03043 -0.00005 108 2S 0.00176 -0.06678 0.21656 0.38679 -0.00070 109 2PX -0.05647 -0.00055 0.00162 0.00069 -0.23310 110 2PY 0.00020 0.03725 -0.04773 0.21779 -0.00097 111 2PZ 0.00056 0.10714 -0.22965 -0.12957 0.00009 112 3S -0.00554 -0.21644 -0.03075 -0.20932 0.00137 113 3PX -0.18470 -0.00032 -0.00279 -0.00188 0.27775 114 3PY 0.00017 0.06553 -0.18859 -0.48679 0.00041 115 3PZ -0.00064 -0.18555 0.60848 0.62090 0.00105 116 4XX 0.00026 -0.00463 0.07829 0.10556 0.00010 117 4YY 0.00078 0.02695 0.04823 0.14035 -0.00031 118 4ZZ 0.00069 -0.06267 0.06944 0.10183 -0.00052 119 4XY 0.00882 -0.00048 -0.00008 0.00003 0.01875 120 4XZ -0.00056 0.00075 0.00023 0.00018 -0.03148 121 4YZ 0.00020 -0.01483 0.00787 0.00742 0.00014 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.81770 0.84086 0.84889 0.85861 0.88999 1 1 O 1S -0.02152 -0.00123 -0.00008 -0.01940 -0.00337 2 2S 0.22803 0.00985 0.00350 0.30433 -0.24386 3 2PX 0.07517 -0.10234 -0.00114 -0.11416 0.09329 4 2PY -0.18926 0.23517 0.00099 0.12324 0.32642 5 2PZ -0.00036 -0.00145 -0.12273 0.00118 0.00083 6 3S -0.18843 0.02890 -0.00562 -0.39421 0.41882 7 3PX -0.29488 0.10245 -0.00057 -0.16433 -0.28680 8 3PY 0.42568 -0.30519 0.00048 0.08419 -0.41894 9 3PZ 0.00035 0.00234 0.24048 -0.00255 -0.00129 10 4XX 0.01817 0.01525 0.00147 0.09100 -0.12630 11 4YY 0.07221 -0.01070 0.00059 0.03355 -0.00097 12 4ZZ 0.06014 -0.01622 0.00085 0.08625 -0.11283 13 4XY 0.05938 -0.01245 0.00030 0.04083 0.03407 14 4XZ -0.00006 0.00045 0.03959 -0.00037 0.00007 15 4YZ 0.00019 0.00032 0.04095 -0.00017 0.00024 16 2 S 1S 0.00000 0.00964 -0.00004 0.00000 0.01341 17 2S 0.00000 0.05724 -0.00016 0.00000 0.02767 18 2PX 0.00098 0.00000 0.00037 0.06498 0.00000 19 2PY 0.00000 -0.04483 0.00013 0.00000 -0.00516 20 2PZ 0.00061 0.00016 0.05155 -0.00017 0.00001 21 3S 0.00000 0.36278 -0.00150 0.00001 0.44592 22 3PX -0.05300 0.00001 -0.00076 -0.26965 0.00000 23 3PY 0.00001 0.23723 -0.00067 0.00001 0.05483 24 3PZ -0.00371 -0.00109 -0.34006 0.00163 -0.00008 25 4S 0.00000 0.21795 -0.00046 0.00001 -0.25739 26 4PX -0.24128 0.00001 0.00512 0.31438 0.00000 27 4PY 0.00000 -0.01745 0.00051 -0.00001 0.32422 28 4PZ -0.00087 -0.00134 -0.45749 0.00407 0.00001 29 5XX 0.00000 0.00925 0.00003 0.00000 0.19546 30 5YY 0.00000 -0.11374 0.00112 -0.00002 -0.36766 31 5ZZ 0.00000 0.41506 -0.00208 0.00002 0.27873 32 5XY 0.44002 0.00000 0.00630 0.68527 0.00000 33 5XZ 0.00031 -0.00243 0.00001 0.00066 0.00095 34 5YZ -0.00087 -0.00160 -0.25394 0.00359 -0.00095 35 3 O 1S 0.02152 -0.00123 0.00011 0.01940 -0.00337 36 2S -0.22803 0.00985 -0.00336 -0.30433 -0.24387 37 2PX 0.07517 0.10234 -0.00153 -0.11416 -0.09329 38 2PY 0.18926 0.23516 -0.00232 -0.12324 0.32642 39 2PZ 0.00063 0.00125 -0.12274 0.00106 -0.00017 40 3S 0.18843 0.02891 0.00498 0.39421 0.41883 41 3PX -0.29488 -0.10245 -0.00051 -0.16433 0.28680 42 3PY -0.42567 -0.30517 0.00086 -0.08419 -0.41894 43 3PZ -0.00139 -0.00164 0.24049 -0.00293 0.00051 44 4XX -0.01817 0.01525 -0.00147 -0.09100 -0.12631 45 4YY -0.07221 -0.01070 -0.00072 -0.03355 -0.00097 46 4ZZ -0.06014 -0.01622 -0.00038 -0.08625 -0.11283 47 4XY 0.05938 0.01244 0.00049 0.04082 -0.03407 48 4XZ 0.00036 0.00029 -0.03959 0.00053 -0.00005 49 4YZ 0.00006 -0.00008 0.04095 -0.00002 0.00014 50 4 O 1S -0.00014 0.01946 -0.02355 0.00016 0.01269 51 2S 0.00011 -0.14929 0.04537 -0.00003 0.18323 52 2PX 0.01978 -0.00078 0.00041 -0.03331 0.00090 53 2PY 0.00027 -0.12945 0.08527 -0.00026 -0.26642 54 2PZ 0.00083 -0.23757 0.10451 -0.00095 0.06258 55 3S 0.00169 -0.02361 0.33566 -0.00281 -0.45016 56 3PX -0.03224 0.00041 -0.00072 -0.07955 -0.00174 57 3PY -0.00151 0.35764 -0.27573 0.00156 0.40836 58 3PZ -0.00317 0.53052 -0.38694 0.00258 0.07643 59 4XX 0.00040 -0.04492 0.02715 0.00019 0.05227 60 4YY 0.00006 -0.03106 0.00827 0.00002 0.08656 61 4ZZ -0.00036 -0.06675 -0.01852 -0.00008 0.03092 62 4XY -0.00618 0.00000 0.00040 0.02782 -0.00026 63 4XZ -0.03222 0.00032 -0.00070 -0.07428 -0.00014 64 4YZ -0.00005 0.02592 0.00375 0.00002 0.05140 65 5 C 1S -0.02857 -0.00254 -0.00019 -0.01663 0.00105 66 2S 0.07152 0.24395 -0.00217 0.06000 -0.29976 67 2PX -0.18858 -0.14997 0.00168 0.01541 0.18102 68 2PY -0.37709 -0.38380 0.00153 0.26036 0.17682 69 2PZ -0.00177 -0.00339 0.50789 -0.00410 0.00105 70 3S -0.03339 -0.48589 0.00436 -0.16741 0.84527 71 3PX 0.15574 0.28791 -0.00313 -0.02739 -0.14562 72 3PY 0.83493 0.72916 -0.00007 -0.12592 -0.28833 73 3PZ 0.00382 0.00625 -0.90577 0.00902 -0.00319 74 4XX -0.04677 -0.01960 0.00028 0.02264 0.04453 75 4YY -0.00206 -0.00241 0.00162 0.08051 0.01910 76 4ZZ 0.03017 0.06213 -0.00245 -0.10851 -0.07899 77 4XY -0.09040 -0.07664 0.00060 0.05320 0.03943 78 4XZ -0.00039 -0.00060 0.05020 -0.00035 0.00002 79 4YZ -0.00002 -0.00004 -0.12730 0.00257 0.00052 80 6 H 1S -0.00454 0.14045 -0.46077 -0.31810 -0.09065 81 2S -0.40141 -0.29750 1.00980 0.37483 0.05978 82 7 H 1S -0.58100 -0.41039 0.00480 0.29740 0.30265 83 2S 0.96205 0.98982 -0.00980 -0.43471 -0.74757 84 8 H 1S -0.00494 0.13803 0.45372 -0.32852 -0.09071 85 2S -0.40129 -0.29226 -1.00155 0.39741 0.05752 86 9 C 1S 0.02857 -0.00254 0.00018 0.01664 0.00105 87 2S -0.07152 0.24397 0.00049 -0.05998 -0.29975 88 2PX -0.18857 0.14998 0.00061 0.01541 -0.18102 89 2PY 0.37710 -0.38382 -0.00140 -0.26035 0.17683 90 2PZ 0.00063 0.00502 0.50786 -0.00437 0.00013 91 3S 0.03339 -0.48593 -0.00104 0.16739 0.84526 92 3PX 0.15573 -0.28792 -0.00082 -0.02741 0.14562 93 3PY -0.83494 0.72919 -0.00040 0.12590 -0.28834 94 3PZ -0.00103 -0.00909 -0.90573 0.00845 0.00076 95 4XX 0.04676 -0.01960 -0.00028 -0.02263 0.04453 96 4YY 0.00206 -0.00241 -0.00093 -0.08052 0.01910 97 4ZZ -0.03017 0.06213 0.00140 0.10853 -0.07899 98 4XY -0.09040 0.07665 0.00048 0.05320 -0.03943 99 4XZ 0.00000 -0.00067 -0.05019 0.00038 -0.00006 100 4YZ -0.00019 -0.00082 -0.12731 0.00170 -0.00036 101 10 H 1S 0.00551 0.14287 0.46018 0.31870 -0.09003 102 2S 0.39937 -0.30295 -1.00876 -0.37605 0.05814 103 11 H 1S 0.58100 -0.41041 -0.00301 -0.29741 0.30265 104 2S -0.96204 0.98988 0.00491 0.43473 -0.74758 105 12 H 1S 0.00397 0.13560 -0.45428 0.32791 -0.09132 106 2S 0.40333 -0.28683 1.00254 -0.39618 0.05917 107 13 O 1S 0.00014 0.01963 0.02341 -0.00016 0.01272 108 2S -0.00011 -0.14962 -0.04480 0.00003 0.18321 109 2PX 0.02016 0.00078 0.00042 -0.03305 -0.00090 110 2PY -0.00027 -0.13053 -0.08447 0.00025 -0.26634 111 2PZ 0.00083 0.23805 0.10308 -0.00094 -0.06294 112 3S -0.00169 -0.02579 -0.33465 0.00281 -0.45065 113 3PX -0.03271 -0.00040 -0.00073 -0.07985 0.00174 114 3PY 0.00152 0.36068 0.27375 -0.00154 0.40879 115 3PZ -0.00318 -0.53259 -0.38289 0.00254 -0.07609 116 4XX -0.00040 -0.04513 -0.02695 -0.00019 0.05224 117 4YY -0.00006 -0.03105 -0.00828 -0.00002 0.08677 118 4ZZ 0.00036 -0.06672 0.01886 0.00007 0.03077 119 4XY -0.00625 0.00000 0.00040 0.02764 0.00026 120 4XZ 0.03228 0.00032 0.00070 0.07434 -0.00014 121 4YZ -0.00006 -0.02581 0.00395 0.00001 -0.05125 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.89698 0.92189 0.98580 0.99564 0.99718 1 1 O 1S -0.00456 -0.00591 0.01489 0.01638 -0.00261 2 2S 0.13707 0.18404 0.15884 -0.01945 0.00254 3 2PX 0.07829 -0.02019 0.14672 -0.21149 0.03591 4 2PY -0.07392 -0.18229 -0.44021 0.13130 -0.02256 5 2PZ -0.00011 0.00081 0.00351 -0.04900 -0.28769 6 3S -0.25902 -0.03478 -0.40575 -0.22025 0.03762 7 3PX -0.06774 -0.02393 -0.07176 0.52160 -0.08596 8 3PY 0.13694 0.35745 0.51591 -0.36016 0.05947 9 3PZ -0.00001 -0.00144 -0.00486 0.07226 0.42404 10 4XX 0.01598 0.09721 0.09593 0.00793 -0.00122 11 4YY 0.02209 0.03528 0.02574 0.03149 -0.00515 12 4ZZ 0.06077 0.03455 0.07678 -0.01274 0.00169 13 4XY 0.01140 0.02519 -0.02857 -0.09443 0.01547 14 4XZ -0.00024 -0.00006 -0.00003 -0.00050 -0.00391 15 4YZ -0.00013 0.00004 0.00065 -0.00517 -0.03096 16 2 S 1S -0.01035 0.00000 0.00000 0.00027 0.00002 17 2S -0.04268 0.00000 -0.00001 0.05445 -0.00876 18 2PX 0.00000 -0.01416 0.03784 0.00004 0.00023 19 2PY -0.01777 0.00000 -0.00001 0.06202 -0.00990 20 2PZ -0.00003 0.00011 0.00041 0.00017 -0.00003 21 3S -0.42209 0.00000 -0.00003 0.11019 -0.01560 22 3PX 0.00000 0.05391 -0.33209 -0.00034 -0.00183 23 3PY 0.07837 0.00000 0.00005 -0.29185 0.04653 24 3PZ 0.00015 -0.00078 -0.00327 -0.00092 0.00015 25 4S 0.83012 0.00000 -0.00004 0.49166 -0.08357 26 4PX 0.00000 -0.74204 0.48386 0.00045 0.00229 27 4PY -0.08191 0.00000 0.00000 -0.02345 0.00443 28 4PZ 0.00030 0.00189 -0.00033 0.00060 -0.00011 29 5XX -0.02612 0.00000 -0.00005 0.18820 -0.02756 30 5YY -0.18810 0.00000 -0.00005 0.43024 -0.07045 31 5ZZ 0.15176 0.00000 0.00006 -0.36023 0.05601 32 5XY 0.00000 0.17337 -0.41599 -0.00031 -0.00156 33 5XZ -0.00188 0.00005 0.00170 -0.06523 -0.40720 34 5YZ -0.00033 -0.00010 -0.00376 0.00035 -0.00005 35 3 O 1S -0.00456 0.00591 -0.01490 0.01635 -0.00276 36 2S 0.13707 -0.18404 -0.15882 -0.01974 0.00101 37 2PX -0.07829 -0.02019 0.14668 0.21177 -0.03439 38 2PY -0.07392 0.18229 0.44016 0.13203 -0.01871 39 2PZ -0.00010 0.00177 0.00203 0.05000 0.28756 40 3S -0.25902 0.03478 0.40577 -0.21940 0.04222 41 3PX 0.06774 -0.02393 -0.07162 -0.52185 0.08450 42 3PY 0.13694 -0.35744 -0.51579 -0.36100 0.05502 43 3PZ 0.00035 -0.00291 -0.00243 -0.07424 -0.42374 44 4XX 0.01598 -0.09721 -0.09593 0.00777 -0.00204 45 4YY 0.02209 -0.03528 -0.02575 0.03142 -0.00553 46 4ZZ 0.06077 -0.03455 -0.07676 -0.01288 0.00097 47 4XY -0.01140 0.02519 -0.02859 0.09437 -0.01575 48 4XZ -0.00027 0.00016 0.00006 -0.00012 -0.00398 49 4YZ -0.00002 0.00006 0.00053 0.00535 0.03093 50 4 O 1S 0.00710 -0.00002 -0.00019 -0.00713 0.00118 51 2S -0.07625 -0.00098 -0.00149 -0.02188 0.00531 52 2PX -0.00128 -0.15472 -0.24852 -0.06443 -0.40115 53 2PY -0.00276 -0.00154 -0.00020 0.02700 -0.00523 54 2PZ 0.09159 0.00029 0.00040 -0.36089 0.05834 55 3S -0.05974 0.00074 0.00495 0.05277 -0.01102 56 3PX 0.00138 0.25248 0.30426 0.09358 0.58101 57 3PY 0.08280 0.00178 -0.00103 -0.15294 0.02568 58 3PZ -0.05907 -0.00063 -0.00293 0.38557 -0.06246 59 4XX -0.03522 -0.00020 -0.00039 -0.01303 0.00259 60 4YY 0.02710 -0.00022 -0.00048 -0.08129 0.01362 61 4ZZ -0.03769 -0.00052 -0.00065 0.03529 -0.00493 62 4XY 0.00006 -0.00372 -0.00942 0.00578 0.03538 63 4XZ 0.00035 -0.00270 0.06434 0.01191 0.07286 64 4YZ -0.00740 -0.00001 -0.00012 -0.04642 0.00782 65 5 C 1S 0.04594 0.01411 -0.01440 -0.01599 0.00277 66 2S -0.51469 -0.99196 0.15747 -0.67021 0.11723 67 2PX 0.27021 0.31600 -0.10174 0.15135 -0.02563 68 2PY -0.17148 -0.08438 0.04548 0.04380 -0.00774 69 2PZ 0.00019 -0.00075 -0.00033 0.02440 0.15301 70 3S 1.03815 2.26397 -0.37121 1.52728 -0.26885 71 3PX -0.41116 -0.60851 0.34436 -0.36012 0.06349 72 3PY 0.05489 0.12441 0.20591 0.21522 -0.03142 73 3PZ -0.00167 0.00160 0.00196 -0.00866 -0.08363 74 4XX -0.06719 -0.07454 0.04224 -0.10286 0.01755 75 4YY -0.04162 -0.01174 0.06442 0.05870 -0.00718 76 4ZZ 0.07850 -0.02809 -0.09477 -0.07333 0.00991 77 4XY -0.00295 0.02252 0.02250 0.01262 -0.00187 78 4XZ 0.00027 0.00005 -0.00004 -0.00519 -0.03103 79 4YZ -0.00109 0.00007 0.00148 -0.01997 -0.12727 80 6 H 1S 0.52797 0.26979 -0.26545 -0.03449 -0.29219 81 2S -0.68137 -0.83360 0.36229 -0.40854 0.54945 82 7 H 1S 0.20089 0.25571 0.08412 0.16433 -0.02451 83 2S -0.33881 -0.87149 0.08612 -0.57700 0.09883 84 8 H 1S 0.53065 0.26969 -0.26805 0.05897 0.28382 85 2S -0.68727 -0.83315 0.36754 -0.55455 -0.37790 86 9 C 1S 0.04594 -0.01411 0.01441 -0.01598 0.00280 87 2S -0.51470 0.99195 -0.15735 -0.67089 0.11337 88 2PX -0.27021 0.31600 -0.10171 -0.15155 0.02459 89 2PY -0.17147 0.08438 -0.04549 0.04381 -0.00753 90 2PZ -0.00097 -0.00049 0.00117 -0.02475 -0.15294 91 3S 1.03817 -2.26394 0.37096 1.52897 -0.25924 92 3PX 0.41116 -0.60850 0.34430 0.36088 -0.05953 93 3PY 0.05488 -0.12441 -0.20600 0.21469 -0.03460 94 3PZ 0.00215 0.00104 0.00028 0.01104 0.08324 95 4XX -0.06719 0.07454 -0.04222 -0.10295 0.01708 96 4YY -0.04163 0.01174 -0.06445 0.05841 -0.00885 97 4ZZ 0.07851 0.02809 0.09480 -0.07304 0.01158 98 4XY 0.00295 0.02252 0.02250 -0.01258 0.00207 99 4XZ 0.00016 0.00002 0.00027 -0.00518 -0.03102 100 4YZ 0.00066 0.00015 -0.00047 0.02059 0.12719 101 10 H 1S 0.52792 -0.27010 0.26862 -0.03436 -0.28970 102 2S -0.68126 0.83422 -0.36746 -0.40802 0.54447 103 11 H 1S 0.20089 -0.25570 -0.08418 0.16410 -0.02582 104 2S -0.33881 0.87148 -0.08600 -0.57743 0.09629 105 12 H 1S 0.53071 -0.26938 0.26490 0.05979 0.28619 106 2S -0.68739 0.83252 -0.36222 -0.55684 -0.38241 107 13 O 1S 0.00708 0.00002 0.00019 -0.00706 0.00117 108 2S -0.07619 0.00098 0.00147 -0.02108 0.00517 109 2PX 0.00129 -0.15466 -0.25289 0.06398 0.39875 110 2PY -0.00229 0.00154 0.00020 0.02756 -0.00538 111 2PZ -0.09160 0.00029 0.00029 0.36155 -0.05847 112 3S -0.05944 -0.00073 -0.00494 0.05106 -0.01072 113 3PX -0.00139 0.25239 0.31050 -0.09300 -0.57791 114 3PY 0.08223 -0.00178 0.00107 -0.15333 0.02582 115 3PZ 0.05945 -0.00063 -0.00281 -0.38769 0.06286 116 4XX -0.03519 0.00020 0.00039 -0.01289 0.00257 117 4YY 0.02707 0.00022 0.00050 -0.08136 0.01364 118 4ZZ -0.03765 0.00052 0.00063 0.03601 -0.00506 119 4XY -0.00006 -0.00370 -0.00890 -0.00582 -0.03561 120 4XZ 0.00035 0.00278 -0.06514 0.01177 0.07216 121 4YZ 0.00757 -0.00001 -0.00013 0.04610 -0.00777 71 72 73 74 75 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.01787 1.06027 1.07242 1.09214 1.09292 1 1 O 1S 0.00001 -0.00007 -0.00029 -0.01625 -0.01266 2 2S 0.00087 -0.00105 0.00082 -0.20029 0.03457 3 2PX 0.00021 0.00185 -0.00595 0.03506 -0.30684 4 2PY -0.00233 -0.00476 0.00114 -0.35702 0.06032 5 2PZ -0.05645 -0.52199 -0.53344 0.00332 0.01043 6 3S -0.00146 0.00138 -0.00352 0.28827 -0.14847 7 3PX -0.00078 -0.00506 0.00741 -0.27103 0.42124 8 3PY 0.00350 0.00713 0.00042 0.54853 -0.02294 9 3PZ 0.13315 0.79807 0.79685 -0.00574 -0.01570 10 4XX 0.00023 -0.00080 -0.00111 -0.15715 -0.04926 11 4YY 0.00020 -0.00038 -0.00214 -0.07112 -0.09000 12 4ZZ 0.00045 0.00022 0.00264 0.02419 0.11402 13 4XY -0.00003 0.00057 -0.00075 0.03299 -0.05318 14 4XZ 0.03492 0.02624 0.03430 -0.00048 -0.00084 15 4YZ -0.01339 -0.09607 -0.04649 0.00096 0.00081 16 2 S 1S -0.00001 -0.00002 0.00025 0.00001 0.01098 17 2S 0.00009 0.00008 -0.00095 -0.00003 -0.03294 18 2PX 0.00026 0.00059 -0.00006 0.04066 -0.00004 19 2PY 0.00020 0.00015 -0.00112 -0.00004 -0.03949 20 2PZ -0.06718 -0.05420 -0.00001 0.00084 -0.00019 21 3S -0.00003 -0.00025 0.00442 0.00021 0.21718 22 3PX -0.00190 -0.00404 0.00041 -0.23491 0.00022 23 3PY -0.00095 -0.00064 0.00275 0.00007 0.06601 24 3PZ 0.36738 0.34640 0.00005 -0.00406 0.00080 25 4S 0.00090 -0.00037 0.00757 0.00035 0.34384 26 4PX -0.00295 -0.00376 0.00070 -0.36698 0.00035 27 4PY 0.00021 0.00045 -0.00475 -0.00016 -0.15509 28 4PZ -0.19890 -0.17912 -0.00003 0.00307 -0.00040 29 5XX 0.00070 0.00116 -0.01674 -0.00071 -0.70464 30 5YY -0.00030 -0.00078 0.00265 0.00015 0.14551 31 5ZZ 0.00001 -0.00024 0.01344 0.00055 0.55856 32 5XY -0.00099 -0.00046 -0.00007 0.11803 -0.00011 33 5XZ 0.00003 0.00001 -0.08080 0.00007 -0.00165 34 5YZ 0.43356 0.40146 0.00005 -0.00541 0.00066 35 3 O 1S 0.00005 0.00011 -0.00032 0.01623 -0.01269 36 2S -0.00099 0.00092 0.00065 0.20036 0.03417 37 2PX 0.00055 0.00096 0.00597 0.03567 0.30677 38 2PY 0.00298 0.00606 -0.00167 0.35714 0.05968 39 2PZ -0.05648 -0.52205 0.53333 0.00524 -0.01174 40 3S 0.00116 -0.00096 -0.00338 -0.28856 -0.14789 41 3PX -0.00222 -0.00423 -0.00665 -0.27188 -0.42073 42 3PY -0.00521 -0.00949 0.00479 -0.54856 -0.02197 43 3PZ 0.13319 0.79816 -0.79666 -0.00849 0.01792 44 4XX -0.00018 0.00093 -0.00131 0.15705 -0.04956 45 4YY 0.00004 0.00105 -0.00247 0.07094 -0.09013 46 4ZZ -0.00067 -0.00093 0.00296 -0.02396 0.11406 47 4XY 0.00030 0.00060 0.00054 0.03309 0.05312 48 4XZ -0.03492 -0.02624 0.03429 0.00051 -0.00081 49 4YZ -0.01339 -0.09607 0.04645 0.00143 -0.00165 50 4 O 1S 0.02317 0.02298 0.00059 -0.00022 0.02480 51 2S 0.22547 0.23998 0.00134 -0.00107 0.06615 52 2PX -0.00013 0.00130 0.39673 0.38141 -0.01124 53 2PY 0.52563 -0.20114 0.00165 0.00024 0.10310 54 2PZ -0.21260 0.16413 0.00887 -0.00130 0.30012 55 3S -0.57626 -0.59673 -0.00929 0.00314 -0.41483 56 3PX -0.00021 -0.00174 -0.49934 -0.43819 0.01348 57 3PY -0.50769 0.40232 0.00433 -0.00148 0.12297 58 3PZ 0.62129 0.12527 -0.00373 -0.00184 -0.07231 59 4XX 0.03895 0.05625 -0.00071 -0.00065 -0.02670 60 4YY 0.00857 0.06282 0.00241 0.00028 0.09583 61 4ZZ 0.18005 0.11803 0.00067 -0.00106 0.03648 62 4XY -0.00016 -0.00084 -0.04080 -0.07681 0.00098 63 4XZ -0.00032 -0.00011 -0.00394 -0.01153 -0.00001 64 4YZ -0.00100 0.05381 0.00085 -0.00071 0.03817 65 5 C 1S 0.00011 0.00029 -0.00063 0.03790 -0.02943 66 2S -0.00143 0.00454 -0.01240 0.50020 -0.58370 67 2PX 0.00101 0.00115 -0.00246 0.23421 -0.11343 68 2PY -0.00099 0.00136 -0.00084 0.18111 -0.06574 69 2PZ 0.04533 0.01324 -0.07242 0.00032 0.00170 70 3S 0.00310 -0.01178 0.02577 -1.03925 1.15191 71 3PX -0.00206 -0.00219 0.00120 -0.34291 0.02307 72 3PY 0.00478 0.00257 0.00185 -0.20845 0.34818 73 3PZ -0.19703 -0.46323 0.62408 0.00388 -0.01363 74 4XX -0.00023 -0.00024 -0.00125 -0.00835 -0.07661 75 4YY 0.00062 0.00126 -0.00021 0.10768 0.01882 76 4ZZ -0.00049 -0.00041 -0.00039 -0.01882 -0.03565 77 4XY -0.00016 -0.00047 0.00094 -0.04753 0.02142 78 4XZ 0.01434 0.05634 -0.07693 -0.00060 0.00217 79 4YZ -0.01002 0.02092 -0.01221 0.00070 0.00037 80 6 H 1S -0.02338 0.04891 -0.00144 0.17655 -0.12214 81 2S 0.16780 0.24219 -0.40723 0.13375 -0.32004 82 7 H 1S 0.00131 0.00279 -0.00226 0.27286 -0.07200 83 2S -0.00065 -0.00065 -0.00248 -0.20576 -0.08447 84 8 H 1S 0.02532 -0.04766 -0.00365 0.17713 -0.12107 85 2S -0.17402 -0.23771 0.39403 0.13967 -0.34171 86 9 C 1S -0.00010 -0.00023 -0.00054 -0.03795 -0.02936 87 2S 0.00020 -0.00327 -0.01142 -0.50134 -0.58273 88 2PX 0.00041 0.00097 0.00194 0.23444 0.11298 89 2PY 0.00079 -0.00128 -0.00093 -0.18123 -0.06538 90 2PZ 0.04536 0.01323 0.07243 0.00017 -0.00175 91 3S -0.00029 0.00890 0.02339 1.04149 1.14990 92 3PX -0.00075 -0.00184 0.00002 -0.34295 -0.02241 93 3PY -0.00303 -0.00138 0.00449 0.20912 0.34769 94 3PZ -0.19707 -0.46316 -0.62419 0.00293 0.01321 95 4XX -0.00002 0.00036 -0.00126 0.00820 -0.07663 96 4YY -0.00034 -0.00132 0.00007 -0.10764 0.01902 97 4ZZ 0.00025 0.00052 -0.00051 0.01876 -0.03569 98 4XY -0.00008 -0.00024 -0.00059 -0.04757 -0.02133 99 4XZ -0.01434 -0.05633 -0.07695 0.00037 0.00179 100 4YZ -0.01004 0.02091 0.01221 0.00008 -0.00008 101 10 H 1S 0.02381 -0.04867 -0.00104 -0.17656 -0.12193 102 2S -0.16937 -0.24147 -0.40737 -0.13567 -0.32064 103 11 H 1S -0.00070 -0.00256 -0.00153 -0.27300 -0.07148 104 2S -0.00040 0.00106 -0.00258 0.20559 -0.08488 105 12 H 1S -0.02496 0.04789 -0.00325 -0.17760 -0.12061 106 2S 0.17258 0.23834 0.39403 -0.13905 -0.34056 107 13 O 1S -0.02321 -0.02306 0.00059 0.00027 0.02468 108 2S -0.22555 -0.24014 0.00128 0.00119 0.06536 109 2PX -0.00018 0.00135 -0.39750 0.37989 0.01051 110 2PY -0.52521 0.20055 0.00169 -0.00002 0.10360 111 2PZ -0.21242 0.16577 -0.00883 -0.00191 -0.29898 112 3S 0.57664 0.59794 -0.00914 -0.00396 -0.41233 113 3PX -0.00014 -0.00179 0.50008 -0.43615 -0.01264 114 3PY 0.50583 -0.40318 0.00426 0.00173 0.12228 115 3PZ 0.62126 0.12389 0.00378 -0.00168 0.07308 116 4XX -0.03895 -0.05616 -0.00073 0.00060 -0.02700 117 4YY -0.00887 -0.06338 0.00241 -0.00009 0.09594 118 4ZZ -0.17998 -0.11789 0.00064 0.00113 0.03575 119 4XY -0.00016 -0.00084 0.04103 -0.07667 -0.00083 120 4XZ 0.00031 0.00011 -0.00385 0.01130 -0.00004 121 4YZ -0.00040 0.05409 -0.00083 -0.00079 -0.03782 76 77 78 79 80 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.14020 1.18279 1.23272 1.24473 1.35523 1 1 O 1S 0.00072 -0.00008 -0.02016 -0.03607 0.05689 2 2S -0.14671 -0.00259 -0.03566 -0.70526 0.54065 3 2PX 0.31096 0.00023 0.13351 0.34253 0.06783 4 2PY -0.22426 -0.00027 0.28447 0.03004 0.02430 5 2PZ -0.00017 0.16719 -0.00042 0.00019 -0.00238 6 3S 0.05041 0.00599 0.58895 1.73896 -1.70129 7 3PX -1.11037 0.00382 -0.83973 -0.46160 0.28022 8 3PY 0.34089 0.00000 -0.36036 0.07604 -0.38012 9 3PZ 0.00028 -0.31305 0.00002 0.00002 0.00504 10 4XX -0.02387 -0.00131 -0.01097 -0.34090 0.31340 11 4YY -0.05202 -0.00053 0.01217 -0.17010 0.18425 12 4ZZ -0.01498 -0.00032 -0.10952 -0.13186 0.06401 13 4XY 0.06307 0.00034 0.05396 0.14861 -0.02392 14 4XZ 0.00070 0.09174 0.00012 -0.00145 0.00137 15 4YZ 0.00072 0.05678 -0.00001 -0.00076 0.00091 16 2 S 1S 0.00212 -0.00001 0.00681 0.00000 0.00000 17 2S 0.06936 -0.00007 -0.01161 0.00000 0.00000 18 2PX 0.00000 0.00050 0.00000 0.01639 0.03737 19 2PY -0.03426 0.00012 -0.03045 0.00000 0.00000 20 2PZ -0.00012 -0.07046 -0.00002 0.00018 0.00049 21 3S 0.30578 -0.00047 0.19871 0.00000 0.00001 22 3PX 0.00000 -0.00234 0.00000 -0.25861 -0.24812 23 3PY 0.36081 -0.00038 0.04407 0.00000 0.00000 24 3PZ 0.00043 0.01118 0.00000 0.00004 -0.00129 25 4S -1.51031 0.00073 -0.81435 0.00000 -0.00007 26 4PX -0.00001 0.01240 -0.00002 0.09636 3.39276 27 4PY 0.75751 -0.00139 1.94962 0.00001 0.00002 28 4PZ 0.00070 0.65279 0.00190 -0.00496 -0.01128 29 5XX -0.07209 0.00045 -0.13971 0.00000 0.00000 30 5YY 0.00790 -0.00133 -0.27576 0.00000 0.00001 31 5ZZ -0.00474 0.00088 0.29769 0.00000 -0.00001 32 5XY 0.00000 -0.00282 0.00001 0.02788 -0.42021 33 5XZ -0.00033 0.00000 -0.00191 0.00004 -0.00044 34 5YZ 0.00063 0.60188 -0.00086 -0.00182 -0.00573 35 3 O 1S 0.00072 0.00011 -0.02016 0.03606 -0.05689 36 2S -0.14670 0.00321 -0.03566 0.70525 -0.54065 37 2PX -0.31096 0.00040 -0.13351 0.34253 0.06782 38 2PY -0.22425 0.00024 0.28447 -0.03005 -0.02429 39 2PZ -0.00012 0.16720 0.00105 0.00015 -0.00198 40 3S 0.05039 -0.00682 0.58893 -1.73894 1.70127 41 3PX 1.11037 0.00277 0.83973 -0.46159 0.28028 42 3PY 0.34087 0.00020 -0.36036 -0.07603 0.38011 43 3PZ -0.00021 -0.31306 -0.00098 -0.00033 0.00457 44 4XX -0.02386 0.00148 -0.01096 0.34090 -0.31340 45 4YY -0.05201 0.00058 0.01217 0.17010 -0.18426 46 4ZZ -0.01499 0.00061 -0.10951 0.13186 -0.06400 47 4XY -0.06307 0.00061 -0.05396 0.14860 -0.02392 48 4XZ 0.00051 -0.09174 -0.00005 0.00200 -0.00163 49 4YZ -0.00085 0.05678 0.00037 -0.00093 0.00090 50 4 O 1S -0.00215 0.02714 0.02053 -0.00010 -0.00056 51 2S 0.13555 -0.24325 0.02719 0.00089 -0.00306 52 2PX -0.00110 0.00225 0.00038 0.00984 0.43706 53 2PY -0.05261 0.18519 0.56973 -0.00037 -0.00021 54 2PZ -0.18218 0.60563 -0.01629 -0.00228 -0.00292 55 3S -0.11354 -0.10526 -0.46527 0.00118 0.01644 56 3PX 0.00149 -0.00595 -0.00112 -0.01900 -1.13622 57 3PY -0.03653 -0.09880 -0.91536 -0.00012 -0.00295 58 3PZ 0.32177 -0.53992 0.26444 0.00249 -0.00034 59 4XX 0.04612 0.03428 0.03806 0.00004 -0.00023 60 4YY -0.02984 -0.10677 0.02338 0.00005 -0.00149 61 4ZZ 0.05460 0.00050 0.04199 0.00018 -0.00237 62 4XY 0.00008 -0.00044 -0.00002 -0.06710 0.02158 63 4XZ 0.00024 -0.00019 0.00009 0.01838 -0.11994 64 4YZ 0.05068 -0.00900 -0.01304 0.00002 0.00042 65 5 C 1S -0.05306 -0.00037 -0.00622 -0.04862 -0.05477 66 2S -0.97066 -0.00456 -0.06875 -0.71366 -0.71311 67 2PX -0.07539 0.00053 0.14313 -0.05938 -0.15088 68 2PY -0.11618 0.00119 0.03712 0.13203 -0.13704 69 2PZ -0.00019 -0.00561 0.00018 0.00108 -0.00218 70 3S 2.78798 0.01559 0.78459 1.79137 1.67290 71 3PX 0.37396 0.00297 0.06560 0.17870 0.70556 72 3PY -0.15143 -0.00280 -0.34328 -0.10408 0.73624 73 3PZ -0.00057 0.08195 -0.00237 -0.00010 0.00537 74 4XX 0.05971 0.00005 0.06385 -0.13896 -0.05252 75 4YY -0.17143 -0.00044 -0.02956 0.13107 0.01005 76 4ZZ 0.00929 -0.00035 -0.01075 -0.10701 -0.05750 77 4XY 0.00658 -0.00068 -0.03605 -0.05261 -0.00224 78 4XZ -0.00096 0.06561 -0.00058 -0.00197 0.00354 79 4YZ -0.00170 0.04584 -0.00023 0.00049 0.00210 80 6 H 1S -0.16927 0.03302 0.00044 -0.21692 -0.18276 81 2S -0.44263 -0.14371 -0.05127 -0.21018 -0.21151 82 7 H 1S -0.31436 -0.00039 -0.06461 -0.09171 0.00438 83 2S -0.28205 -0.00373 -0.25968 -0.39888 0.23553 84 8 H 1S -0.16765 -0.03600 0.00063 -0.21515 -0.18652 85 2S -0.44471 0.14278 -0.05293 -0.21249 -0.20250 86 9 C 1S -0.05306 0.00049 -0.00622 0.04862 0.05477 87 2S -0.97069 0.00700 -0.06875 0.71365 0.71309 88 2PX 0.07539 0.00017 -0.14313 -0.05938 -0.15088 89 2PY -0.11618 -0.00069 0.03712 -0.13204 0.13705 90 2PZ -0.00014 -0.00561 -0.00009 0.00049 -0.00155 91 3S 2.78804 -0.02144 0.78460 -1.79136 -1.67282 92 3PX -0.37396 0.00358 -0.06561 0.17870 0.70553 93 3PY -0.15143 0.00142 -0.34328 0.10409 -0.73628 94 3PZ 0.00003 0.08195 0.00074 0.00031 0.00220 95 4XX 0.05971 0.00010 0.06385 0.13896 0.05252 96 4YY -0.17144 0.00035 -0.02956 -0.13107 -0.01006 97 4ZZ 0.00930 0.00056 -0.01075 0.10701 0.05751 98 4XY -0.00658 -0.00044 0.03605 -0.05262 -0.00223 99 4XZ -0.00086 -0.06561 -0.00034 0.00151 -0.00284 100 4YZ 0.00101 0.04584 0.00015 -0.00026 0.00153 101 10 H 1S -0.16931 -0.03265 0.00044 0.21670 0.18291 102 2S -0.44245 0.14521 -0.05166 0.21047 0.21014 103 11 H 1S -0.31437 0.00090 -0.06461 0.09171 -0.00439 104 2S -0.28205 0.00380 -0.25968 0.39889 -0.23554 105 12 H 1S -0.16762 0.03637 0.00063 0.21537 0.18635 106 2S -0.44492 -0.14126 -0.05254 0.21219 0.20387 107 13 O 1S -0.00218 -0.02719 0.02055 0.00010 0.00056 108 2S 0.13638 0.24242 0.02735 -0.00088 0.00303 109 2PX 0.00111 0.00225 -0.00039 0.01016 0.43755 110 2PY -0.05360 -0.18637 0.56970 0.00037 0.00023 111 2PZ 0.18313 0.60505 0.01737 -0.00228 -0.00292 112 3S -0.11456 0.10712 -0.46586 -0.00120 -0.01637 113 3PX -0.00150 -0.00595 0.00114 -0.01948 -1.13700 114 3PY -0.03519 0.09969 -0.91467 0.00012 0.00293 115 3PZ -0.32272 -0.53878 -0.26642 0.00249 -0.00032 116 4XX 0.04609 -0.03449 0.03812 -0.00004 0.00022 117 4YY -0.02925 0.10667 0.02335 -0.00004 0.00148 118 4ZZ 0.05452 -0.00087 0.04214 -0.00018 0.00236 119 4XY -0.00008 -0.00044 0.00002 -0.06712 0.02123 120 4XZ 0.00024 0.00019 0.00009 -0.01848 0.12010 121 4YZ -0.05088 -0.00856 0.01298 0.00002 0.00042 81 82 83 84 85 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.42862 1.46235 1.50149 1.52002 1.53358 1 1 O 1S -0.00091 0.00001 -0.00047 -0.03433 -0.04488 2 2S -0.01036 -0.00064 -0.00429 -0.65835 -0.53014 3 2PX -0.00295 0.00105 -0.00265 -0.08957 -0.18146 4 2PY -0.00098 0.00013 -0.00143 -0.03434 -0.09434 5 2PZ -0.16812 -0.07197 -0.21686 0.00020 0.00229 6 3S 0.03267 0.00118 0.01446 1.84604 1.63420 7 3PX 0.00784 -0.00404 0.00891 0.56062 0.72785 8 3PY 0.00663 -0.00005 0.00587 0.11895 0.48401 9 3PZ 0.38484 0.21049 0.71559 -0.00014 -0.00882 10 4XX -0.00521 -0.00047 -0.00013 -0.41031 -0.08443 11 4YY -0.00284 -0.00015 -0.00630 0.04576 -0.50284 12 4ZZ -0.00138 0.00032 0.00231 -0.09523 0.13339 13 4XY 0.00056 0.00014 -0.00242 0.08493 -0.15163 14 4XZ 0.28122 -0.32472 -0.07851 0.00015 -0.00047 15 4YZ 0.17796 -0.24725 -0.22496 -0.00097 0.00274 16 2 S 1S 0.00001 0.00005 -0.00001 0.00488 0.00000 17 2S 0.00002 0.00023 -0.00002 -0.00480 0.00000 18 2PX -0.00003 -0.00002 0.00083 0.00000 0.06380 19 2PY 0.00000 0.00012 -0.00007 0.05331 0.00000 20 2PZ 0.02009 0.00000 0.01624 0.00009 0.00001 21 3S 0.00024 0.00238 -0.00029 0.13775 0.00000 22 3PX 0.00037 0.00014 -0.00429 -0.00002 -0.39946 23 3PY 0.00001 -0.00058 0.00044 -0.17065 0.00000 24 3PZ -0.19259 0.00000 -0.31389 -0.00074 0.00405 25 4S -0.00151 -0.01079 0.00048 0.31319 -0.00004 26 4PX -0.01800 -0.00215 0.01470 0.00005 0.62238 27 4PY 0.00100 0.00180 0.00065 0.66303 -0.00004 28 4PZ -1.40995 -0.00002 -2.13341 -0.00254 0.03029 29 5XX 0.00011 0.00042 0.00030 -0.25059 0.00001 30 5YY 0.00046 -0.00003 -0.00005 0.23753 -0.00001 31 5ZZ -0.00057 -0.00085 -0.00017 -0.00735 0.00000 32 5XY 0.00416 0.00030 0.00176 0.00000 0.12389 33 5XZ 0.00000 -0.05174 0.00000 -0.00016 0.00014 34 5YZ -0.25680 0.00000 -0.09808 0.00024 0.00110 35 3 O 1S 0.00096 0.00016 0.00057 -0.03432 0.04488 36 2S 0.01105 0.00120 0.00647 -0.65832 0.53015 37 2PX -0.00313 -0.00151 -0.00264 0.08956 -0.18146 38 2PY 0.00151 0.00005 0.00208 -0.03433 0.09433 39 2PZ -0.16811 0.07197 -0.21685 -0.00103 0.00275 40 3S -0.03467 -0.00454 -0.02046 1.84595 -1.63425 41 3PX 0.00863 0.00535 0.00934 -0.56058 0.72789 42 3PY -0.00787 -0.00042 -0.00807 0.11891 -0.48399 43 3PZ 0.38482 -0.21048 0.71556 0.00311 -0.01085 44 4XX 0.00510 0.00025 0.00143 -0.41031 0.08444 45 4YY 0.00218 -0.00127 0.00743 0.04579 0.50282 46 4ZZ 0.00272 0.00231 -0.00321 -0.09524 -0.13338 47 4XY 0.00150 0.00119 -0.00246 -0.08494 -0.15163 48 4XZ -0.28121 -0.32471 0.07850 0.00013 -0.00034 49 4YZ 0.17795 0.24723 -0.22494 0.00101 0.00477 50 4 O 1S -0.04509 -0.00018 -0.05095 0.00928 0.00065 51 2S -0.54836 -0.00112 -0.99199 0.26678 0.01568 52 2PX -0.00296 -0.00647 0.00103 0.00013 0.06125 53 2PY 0.06437 -0.00022 0.15229 0.02324 -0.00253 54 2PZ -0.11767 -0.00020 0.02161 -0.06640 -0.00105 55 3S 1.74007 0.00482 2.72181 -0.67313 -0.04008 56 3PX 0.00856 0.01113 -0.00196 -0.00093 -0.17768 57 3PY -0.37387 -0.00066 -0.62607 -0.07995 0.00944 58 3PZ -0.10739 -0.00072 -0.33203 0.25651 0.00562 59 4XX -0.13071 -0.00042 -0.10471 -0.05203 0.00241 60 4YY -0.14431 -0.00094 -0.36726 0.04142 0.00495 61 4ZZ -0.22067 -0.00016 -0.24737 0.16922 0.00301 62 4XY -0.00029 -0.00901 -0.00081 -0.00023 -0.10846 63 4XZ 0.00172 0.03671 -0.00082 -0.00152 -0.08267 64 4YZ -0.03458 0.00013 -0.11975 -0.06900 0.00221 65 5 C 1S -0.00023 -0.00019 -0.00057 0.03704 -0.04248 66 2S -0.00214 -0.00252 -0.00596 0.41586 -0.49586 67 2PX 0.00226 0.00012 0.00126 -0.09460 0.06409 68 2PY 0.00139 0.00033 -0.00083 -0.06287 -0.11244 69 2PZ -0.11868 -0.12551 0.02601 -0.00022 -0.00030 70 3S 0.01698 0.01004 0.02581 -1.67543 2.03778 71 3PX 0.00162 0.00280 0.00737 -0.37152 0.59864 72 3PY -0.00741 -0.00188 -0.00009 0.24205 -0.10523 73 3PZ -0.08378 0.14483 -0.26425 0.00062 0.00140 74 4XX 0.00187 0.00149 0.00223 0.14333 0.23574 75 4YY -0.00155 -0.00169 -0.00282 -0.29922 -0.27465 76 4ZZ -0.00008 0.00012 0.00026 0.18939 0.03587 77 4XY -0.00270 -0.00220 0.00226 0.26841 0.15622 78 4XZ 0.41676 0.48863 -0.24781 0.00102 0.00107 79 4YZ 0.09609 0.09273 -0.05557 -0.00318 -0.00168 80 6 H 1S 0.12068 0.07577 0.04561 0.17602 -0.13625 81 2S 0.00378 -0.12175 0.17138 0.12787 -0.19209 82 7 H 1S -0.00195 -0.00090 -0.00174 0.06375 -0.21738 83 2S -0.00544 -0.00115 -0.00256 0.28024 -0.16013 84 8 H 1S -0.12297 -0.07734 -0.04898 0.17591 -0.13445 85 2S -0.00614 0.12000 -0.17537 0.12610 -0.18836 86 9 C 1S 0.00015 -0.00017 0.00048 0.03704 0.04247 87 2S 0.00131 -0.00232 0.00518 0.41590 0.49583 88 2PX 0.00229 0.00017 0.00100 0.09461 0.06409 89 2PY -0.00101 -0.00025 0.00111 -0.06286 0.11243 90 2PZ -0.11868 0.12552 0.02601 0.00010 0.00008 91 3S -0.01411 0.00775 -0.02268 -1.67557 -2.03769 92 3PX 0.00091 -0.00260 0.00680 0.37157 0.59861 93 3PY 0.00781 0.00007 0.00061 0.24204 0.10522 94 3PZ -0.08375 -0.14485 -0.26424 -0.00048 0.00233 95 4XX -0.00133 0.00086 -0.00302 0.14332 -0.23574 96 4YY 0.00080 -0.00125 0.00400 -0.29921 0.27467 97 4ZZ 0.00016 0.00025 -0.00080 0.18940 -0.03589 98 4XY -0.00135 0.00040 0.00227 -0.26840 0.15623 99 4XZ -0.41678 0.48865 0.24780 0.00064 -0.00086 100 4YZ 0.09609 -0.09274 -0.05556 0.00097 -0.00027 101 10 H 1S -0.12096 0.07597 -0.04606 0.17584 0.13628 102 2S -0.00406 -0.12163 -0.17149 0.12723 0.19215 103 11 H 1S 0.00187 -0.00057 0.00189 0.06376 0.21737 104 2S 0.00520 -0.00022 0.00191 0.28025 0.16013 105 12 H 1S 0.12269 -0.07714 0.04853 0.17611 0.13441 106 2S 0.00584 0.12014 0.17525 0.12677 0.18829 107 13 O 1S 0.04502 -0.00018 0.05093 0.00944 -0.00065 108 2S 0.54747 -0.00110 0.99117 0.26994 -0.01570 109 2PX -0.00297 0.00582 0.00103 -0.00012 0.06149 110 2PY -0.06422 -0.00022 -0.15247 0.02267 0.00253 111 2PZ -0.11793 0.00020 0.02097 0.06661 -0.00105 112 3S -1.73730 0.00477 -2.71992 -0.68168 0.04013 113 3PX 0.00856 -0.00948 -0.00196 0.00091 -0.17807 114 3PY 0.37406 -0.00064 0.62732 -0.07749 -0.00945 115 3PZ -0.10579 0.00071 -0.32973 -0.25782 0.00562 116 4XX 0.13052 -0.00042 0.10476 -0.05163 -0.00241 117 4YY 0.14415 -0.00094 0.36772 0.04238 -0.00496 118 4ZZ 0.22018 -0.00015 0.24641 0.17016 -0.00301 119 4XY -0.00028 0.00895 -0.00081 0.00023 -0.10871 120 4XZ -0.00172 0.03631 0.00082 -0.00151 0.08255 121 4YZ -0.03477 -0.00014 -0.11956 0.06819 0.00221 86 87 88 89 90 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.61122 1.66667 1.71739 1.71835 1.74388 1 1 O 1S -0.03571 -0.00612 0.06661 0.00387 -0.00005 2 2S -0.30102 -0.26142 1.00185 0.05798 -0.00045 3 2PX -0.48002 0.02531 -0.04446 -0.00264 -0.00030 4 2PY -0.09384 -0.05368 0.02503 0.00124 -0.00021 5 2PZ -0.00012 0.00033 -0.00136 0.02770 -0.08382 6 3S 1.30668 0.62442 -3.02260 -0.17513 0.00137 7 3PX 1.59894 0.18293 0.44429 0.02685 0.00064 8 3PY 0.31133 0.14109 -0.50007 -0.02867 0.00074 9 3PZ -0.00073 -0.00131 0.00033 -0.00342 0.14546 10 4XX -0.31142 0.02767 0.28995 0.01728 0.00000 11 4YY 0.20115 -0.31122 0.46708 0.02493 0.00089 12 4ZZ -0.14188 0.15833 -0.05414 -0.00145 -0.00127 13 4XY -0.03445 -0.09085 -0.02462 -0.00151 -0.00020 14 4XZ -0.00158 -0.00200 -0.01843 0.30866 -0.29269 15 4YZ -0.00091 0.00290 0.02579 -0.46416 0.37279 16 2 S 1S 0.00000 -0.01432 -0.00504 -0.00040 -0.00001 17 2S 0.00000 -0.02985 -0.09632 -0.00583 -0.00008 18 2PX 0.02343 0.00000 0.00000 0.00001 -0.00003 19 2PY 0.00000 -0.03226 0.01410 0.00047 -0.00003 20 2PZ -0.00010 -0.00006 0.00002 0.00000 0.01547 21 3S 0.00001 -0.54352 -0.46136 -0.03093 -0.00059 22 3PX -0.03904 -0.00001 0.00000 -0.00002 0.00000 23 3PY -0.00001 0.34010 -0.01292 0.00177 0.00016 24 3PZ 0.00182 0.00028 -0.00004 0.00000 -0.00441 25 4S -0.00004 3.21655 4.60198 0.29016 0.00460 26 4PX 0.51056 0.00007 0.00002 -0.00006 -0.00166 27 4PY -0.00003 1.10385 -0.74803 -0.03689 0.00057 28 4PZ 0.00933 0.00139 -0.00035 -0.00001 -0.38698 29 5XX 0.00000 0.03996 0.02636 0.00271 0.00015 30 5YY 0.00000 -0.12191 0.10645 0.00450 0.00005 31 5ZZ 0.00000 0.16536 -0.00679 0.00073 -0.00008 32 5XY -0.04168 -0.00001 0.00000 0.00002 0.00109 33 5XZ -0.00008 -0.00167 -0.00217 0.03394 0.00000 34 5YZ -0.00016 -0.00030 0.00021 0.00001 -0.07932 35 3 O 1S 0.03571 -0.00612 0.06661 0.00392 0.00013 36 2S 0.30102 -0.26141 1.00182 0.05842 0.00169 37 2PX -0.48002 -0.02534 0.04449 0.00224 -0.00031 38 2PY 0.09384 -0.05367 0.02502 0.00139 0.00044 39 2PZ 0.00029 -0.00035 0.00141 -0.02769 -0.08382 40 3S -1.30669 0.62439 -3.02248 -0.17685 -0.00500 41 3PX 1.59893 -0.18284 -0.44438 -0.02556 0.00006 42 3PY -0.31133 0.14108 -0.50004 -0.02909 -0.00168 43 3PZ -0.00225 0.00179 -0.00149 0.00336 0.14546 44 4XX 0.31142 0.02768 0.28991 0.01790 0.00068 45 4YY -0.20113 -0.31120 0.46720 0.02278 -0.00233 46 4ZZ 0.14186 0.15832 -0.05425 0.00043 0.00290 47 4XY -0.03446 0.09085 0.02466 0.00085 -0.00065 48 4XZ 0.00158 -0.00216 -0.01915 0.30861 0.29269 49 4YZ -0.00259 -0.00471 -0.02425 0.46423 0.37278 50 4 O 1S 0.00023 0.05634 0.05067 0.00333 -0.01683 51 2S 0.00452 1.02396 0.79081 0.05245 -0.00566 52 2PX 0.02560 0.00194 0.00574 -0.09489 -0.00004 53 2PY -0.00040 0.02619 -0.06297 -0.00348 -0.09490 54 2PZ -0.00030 -0.14292 -0.04986 -0.00401 -0.03258 55 3S -0.01186 -2.87252 -2.33766 -0.15458 0.27835 56 3PX -0.08106 -0.00444 -0.00807 0.11073 0.00063 57 3PY 0.00244 0.12389 0.47276 0.02839 0.05237 58 3PZ 0.00163 0.83265 0.51752 0.03562 0.01199 59 4XX 0.00114 0.20848 -0.03173 0.00291 0.15676 60 4YY 0.00143 0.08503 0.32338 0.01838 -0.52432 61 4ZZ 0.00065 0.40563 0.27223 0.01601 0.26150 62 4XY 0.11686 -0.00065 -0.00194 0.01724 0.00115 63 4XZ 0.05042 0.00144 0.02319 -0.41454 0.00068 64 4YZ 0.00177 0.11326 0.02489 0.00319 -0.13825 65 5 C 1S -0.04208 0.03650 -0.00174 0.00003 -0.00002 66 2S -0.46340 0.43610 -0.00726 0.00086 0.00047 67 2PX 0.16543 0.05303 0.09382 0.00624 0.00063 68 2PY -0.05195 0.11103 -0.00307 0.00019 0.00012 69 2PZ 0.00052 0.00020 -0.00051 0.00965 0.00188 70 3S 2.33922 -1.25724 0.36117 0.01878 0.00056 71 3PX 0.69217 -0.52277 -0.07539 -0.00711 -0.00037 72 3PY -0.23151 -0.31019 -0.29752 -0.02051 -0.00152 73 3PZ -0.00301 -0.00334 -0.01270 0.15249 0.12732 74 4XX 0.00276 -0.14127 0.13495 0.00705 0.00023 75 4YY 0.14360 0.17243 -0.09047 -0.00475 -0.00152 76 4ZZ -0.13573 0.00214 -0.00989 -0.00002 0.00140 77 4XY -0.23337 -0.12719 0.12055 0.00611 0.00023 78 4XZ -0.00457 0.00052 0.00023 -0.00915 0.02369 79 4YZ 0.00174 -0.00016 -0.00780 0.10797 0.11685 80 6 H 1S -0.20927 0.11723 0.02232 -0.09729 -0.07689 81 2S -0.18847 0.15443 -0.06382 -0.03511 -0.03147 82 7 H 1S -0.11553 0.08165 -0.15678 -0.00922 -0.00008 83 2S -0.21660 -0.08643 -0.18961 -0.01246 -0.00073 84 8 H 1S -0.20827 0.11563 0.01030 0.10057 0.07673 85 2S -0.18886 0.15047 -0.07127 0.02681 0.03142 86 9 C 1S 0.04208 0.03650 -0.00174 0.00007 0.00004 87 2S 0.46339 0.43615 -0.00728 0.00144 -0.00001 88 2PX 0.16543 -0.05302 -0.09384 -0.00607 0.00034 89 2PY 0.05194 0.11103 -0.00308 0.00036 0.00001 90 2PZ 0.00062 0.00005 0.00047 -0.00965 0.00188 91 3S -2.33921 -1.25742 0.36130 0.01626 -0.00107 92 3PX 0.69216 0.52283 0.07536 0.00769 0.00022 93 3PY 0.23153 -0.31022 -0.29759 -0.01975 0.00021 94 3PZ -0.00134 0.00230 0.01102 -0.15260 0.12734 95 4XX -0.00276 -0.14128 0.13496 0.00690 -0.00018 96 4YY -0.14361 0.17242 -0.09051 -0.00420 0.00089 97 4ZZ 0.13575 0.00215 -0.00985 -0.00047 -0.00075 98 4XY -0.23340 0.12718 -0.12055 -0.00604 0.00019 99 4XZ 0.00297 0.00046 0.00015 -0.00915 -0.02370 100 4YZ 0.00059 0.00066 0.00707 -0.10801 0.11687 101 10 H 1S 0.20924 0.11712 0.02216 -0.09723 0.07701 102 2S 0.18862 0.15395 -0.06433 -0.03475 0.03157 103 11 H 1S 0.11552 0.08166 -0.15679 -0.00893 -0.00008 104 2S 0.21660 -0.08643 -0.18963 -0.01217 0.00022 105 12 H 1S 0.20829 0.11576 0.01046 0.10066 -0.07661 106 2S 0.18870 0.15098 -0.07079 0.02724 -0.03133 107 13 O 1S -0.00023 0.05631 0.05066 0.00333 0.01696 108 2S -0.00455 1.02461 0.79062 0.05244 0.00764 109 2PX 0.02564 -0.00194 -0.00574 0.09492 -0.00004 110 2PY 0.00040 0.02570 -0.06311 -0.00349 0.09495 111 2PZ -0.00030 0.14325 0.04976 0.00401 -0.03218 112 3S 0.01195 -2.87321 -2.33693 -0.15455 -0.28416 113 3PX -0.08123 0.00441 0.00806 -0.11071 0.00064 114 3PY -0.00245 0.12596 0.47377 0.02846 -0.05175 115 3PZ 0.00165 -0.83287 -0.51648 -0.03557 0.01043 116 4XX -0.00115 0.20895 -0.03132 0.00294 -0.15627 117 4YY -0.00144 0.08494 0.32271 0.01835 0.52505 118 4ZZ -0.00065 0.40531 0.27236 0.01601 -0.26135 119 4XY 0.11673 0.00065 0.00189 -0.01610 0.00117 120 4XZ -0.04983 0.00146 0.02321 -0.41475 -0.00068 121 4YZ 0.00178 -0.11436 -0.02469 -0.00319 -0.13663 91 92 93 94 95 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.79533 1.79690 1.80545 1.82262 1.97321 1 1 O 1S -0.00005 0.00022 0.01737 0.01728 -0.01874 2 2S -0.00152 -0.00258 -0.10907 0.32617 0.39020 3 2PX 0.00052 0.00111 0.14453 -0.10608 0.21515 4 2PY -0.00037 -0.00072 -0.03774 0.06406 0.14670 5 2PZ -0.06309 -0.02182 0.00041 -0.00030 -0.00063 6 3S 0.00363 0.00325 0.00224 -0.91097 -0.41201 7 3PX -0.00220 -0.00021 -0.31066 0.46689 -0.21127 8 3PY 0.00134 0.00091 0.03027 -0.29646 -0.25561 9 3PZ 0.08350 0.04464 -0.00079 0.00053 0.00135 10 4XX -0.00006 -0.00009 0.01086 0.08044 -0.19905 11 4YY 0.00028 -0.00184 -0.09729 0.06379 0.01719 12 4ZZ -0.00093 0.00300 0.18731 0.03089 0.24724 13 4XY -0.00023 -0.00117 -0.04470 0.01405 -0.17314 14 4XZ -0.17338 -0.02962 0.00046 -0.00191 -0.00041 15 4YZ 0.16833 0.04451 -0.00025 0.00205 0.00146 16 2 S 1S -0.00003 0.00001 0.00000 0.00381 0.00000 17 2S 0.00025 0.00002 0.00000 -0.05658 0.00000 18 2PX 0.00000 -0.00024 -0.03169 0.00000 -0.01243 19 2PY -0.00010 0.00001 0.00000 0.02991 0.00000 20 2PZ 0.00000 -0.01159 0.00017 0.00005 0.00012 21 3S -0.00026 0.00031 0.00000 -0.04891 -0.00002 22 3PX 0.00002 0.00053 0.10772 0.00000 0.09743 23 3PY 0.00086 -0.00010 0.00000 -0.19191 0.00001 24 3PZ 0.00000 0.01648 -0.00040 -0.00027 -0.00037 25 4S -0.00583 -0.00182 0.00004 1.62988 -0.00003 26 4PX -0.00009 0.00203 -0.29614 0.00002 -0.00644 27 4PY 0.00159 -0.00020 0.00000 -0.41636 0.00003 28 4PZ 0.00001 -0.12413 0.00146 -0.00030 -0.00240 29 5XX 0.00046 -0.00012 0.00000 -0.12270 -0.00001 30 5YY -0.00040 0.00011 0.00000 0.14762 0.00000 31 5ZZ 0.00002 -0.00008 0.00000 -0.02228 0.00000 32 5XY 0.00005 -0.00127 -0.02228 0.00000 -0.04000 33 5XZ -0.03222 0.00000 -0.00004 -0.00037 -0.00004 34 5YZ 0.00000 -0.01937 0.00066 0.00031 0.00037 35 3 O 1S -0.00004 -0.00024 -0.01737 0.01728 0.01875 36 2S -0.00180 0.00254 0.10907 0.32616 -0.39033 37 2PX -0.00045 0.00114 0.14453 0.10607 0.21521 38 2PY -0.00059 0.00080 0.03774 0.06406 -0.14673 39 2PZ 0.06309 -0.02180 0.00047 0.00041 -0.00125 40 3S 0.00418 -0.00301 -0.00225 -0.91095 0.41223 41 3PX 0.00192 0.00004 -0.31068 -0.46688 -0.21133 42 3PY 0.00168 -0.00097 -0.03028 -0.29645 0.25568 43 3PZ -0.08351 0.04462 -0.00071 -0.00102 0.00230 44 4XX -0.00026 0.00007 -0.01086 0.08043 0.19909 45 4YY 0.00096 0.00177 0.09729 0.06379 -0.01721 46 4ZZ -0.00145 -0.00304 -0.18730 0.03089 -0.24731 47 4XY 0.00065 -0.00132 -0.04469 -0.01405 -0.17317 48 4XZ -0.17338 0.02958 -0.00102 -0.00215 -0.00056 49 4YZ -0.16833 0.04448 0.00041 -0.00202 0.00239 50 4 O 1S -0.00010 0.00439 -0.00008 0.02132 -0.00007 51 2S -0.00025 -0.10668 0.00139 0.12743 -0.00039 52 2PX 0.02991 0.00050 0.02595 0.00047 -0.03027 53 2PY 0.00003 -0.03252 0.00058 -0.01386 -0.00015 54 2PZ -0.00019 0.06462 -0.00091 0.03490 -0.00014 55 3S 0.00194 0.17139 -0.00222 -0.57807 0.00202 56 3PX -0.04065 -0.00086 0.00349 -0.00106 0.04876 57 3PY -0.00052 0.02008 -0.00045 0.15226 -0.00012 58 3PZ -0.00011 -0.10441 0.00159 0.06616 0.00011 59 4XX -0.00273 -0.55717 0.00946 0.60182 -0.00004 60 4YY 0.00258 0.22173 -0.00312 -0.34870 0.00005 61 4ZZ -0.00061 0.34093 -0.00665 -0.08196 -0.00064 62 4XY 0.58624 0.01135 0.64918 0.00308 -0.12181 63 4XZ -0.30776 -0.00626 -0.16584 0.00108 -0.01744 64 4YZ -0.00047 -0.42006 0.00856 0.30082 -0.00017 65 5 C 1S 0.00000 -0.00012 0.00609 0.00457 0.02044 66 2S -0.00035 -0.00294 0.02117 0.05516 -0.17729 67 2PX -0.00023 -0.00061 -0.02122 0.05796 -0.20355 68 2PY -0.00005 -0.00055 0.02488 0.03317 0.06178 69 2PZ -0.00824 -0.00361 0.00023 0.00011 0.00050 70 3S 0.00068 0.00678 -0.23029 -0.11095 -0.27732 71 3PX 0.00026 0.00160 -0.15628 -0.14320 0.13977 72 3PY 0.00006 0.00025 -0.04660 0.05586 -0.17470 73 3PZ -0.04119 -0.03921 0.00085 -0.00089 -0.00092 74 4XX -0.00038 0.00068 0.03854 0.12322 0.40901 75 4YY 0.00140 0.00157 0.00063 -0.24158 -0.04960 76 4ZZ -0.00103 -0.00228 -0.05809 0.10833 -0.39372 77 4XY -0.00064 -0.00022 -0.01566 0.05768 -0.28845 78 4XZ -0.00232 0.00323 0.00021 -0.00052 -0.00228 79 4YZ -0.05333 -0.03825 0.00137 -0.00285 0.00257 80 6 H 1S 0.05302 -0.00711 0.07526 0.03782 0.22824 81 2S -0.01128 0.06572 -0.02442 -0.07442 0.02941 82 7 H 1S -0.00013 -0.00129 0.00925 0.08418 0.11489 83 2S 0.00016 -0.00025 -0.05236 -0.06691 -0.02209 84 8 H 1S -0.05284 0.00783 0.07499 0.03633 0.22883 85 2S 0.01107 -0.06836 -0.02151 -0.07465 0.02881 86 9 C 1S -0.00001 0.00009 -0.00609 0.00457 -0.02044 87 2S -0.00049 0.00234 -0.02115 0.05516 0.17725 88 2PX 0.00024 -0.00045 -0.02123 -0.05797 -0.20349 89 2PY -0.00014 0.00038 -0.02487 0.03317 -0.06176 90 2PZ 0.00824 -0.00360 0.00016 -0.00002 0.00018 91 3S 0.00120 -0.00550 0.23026 -0.11095 0.27721 92 3PX -0.00054 0.00109 -0.15627 0.14321 0.13975 93 3PY -0.00019 0.00036 0.04659 0.05585 0.17466 94 3PZ 0.04120 -0.03921 0.00091 0.00092 -0.00023 95 4XX -0.00034 -0.00055 -0.03854 0.12322 -0.40890 96 4YY 0.00117 -0.00132 -0.00065 -0.24160 0.04958 97 4ZZ -0.00084 0.00193 0.05811 0.10834 0.39363 98 4XY 0.00051 -0.00030 -0.01566 -0.05768 -0.28838 99 4XZ -0.00232 -0.00323 -0.00020 -0.00044 0.00073 100 4YZ 0.05335 -0.03826 0.00115 0.00137 0.00111 101 10 H 1S 0.05297 0.00706 -0.07515 0.03776 -0.22815 102 2S -0.01123 -0.06599 0.02432 -0.07449 -0.02939 103 11 H 1S -0.00031 0.00113 -0.00924 0.08418 -0.11486 104 2S 0.00016 0.00049 0.05236 -0.06691 0.02209 105 12 H 1S -0.05289 -0.00790 -0.07510 0.03641 -0.22879 106 2S 0.01110 0.06810 0.02161 -0.07459 -0.02881 107 13 O 1S -0.00010 -0.00443 0.00008 0.02132 0.00007 108 2S -0.00027 0.10572 -0.00138 0.12741 0.00039 109 2PX -0.02996 0.00049 0.02586 -0.00047 -0.03029 110 2PY 0.00003 0.03238 -0.00058 -0.01387 0.00015 111 2PZ 0.00018 0.06453 -0.00091 -0.03494 -0.00015 112 3S 0.00197 -0.16878 0.00218 -0.57792 -0.00202 113 3PX 0.04073 -0.00085 0.00365 0.00106 0.04879 114 3PY -0.00052 -0.02004 0.00045 0.15247 0.00011 115 3PZ 0.00013 -0.10370 0.00158 -0.06578 0.00011 116 4XX -0.00284 0.55750 -0.00943 0.60160 0.00003 117 4YY 0.00263 -0.22055 0.00307 -0.34780 -0.00004 118 4ZZ -0.00056 -0.34297 0.00669 -0.08264 0.00064 119 4XY -0.58619 0.01122 0.64836 -0.00312 -0.12168 120 4XZ -0.30912 0.00624 0.16701 0.00107 0.01719 121 4YZ 0.00055 -0.41991 0.00854 -0.30111 -0.00019 96 97 98 99 100 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.97656 2.07543 2.07938 2.08844 2.09924 1 1 O 1S 0.00309 -0.00026 -0.01349 -0.02238 -0.00056 2 2S -0.46439 -0.00673 -0.02564 -0.29157 -0.00288 3 2PX -0.25422 -0.00030 0.14822 0.11082 0.00209 4 2PY -0.13969 -0.00081 -0.08136 -0.11650 -0.00176 5 2PZ 0.00029 0.08030 -0.00098 -0.00237 0.18622 6 3S 0.76788 0.01968 0.07793 0.84570 0.01082 7 3PX 0.25300 0.00113 -0.39136 -0.25711 -0.00455 8 3PY 0.27953 0.00498 0.36640 0.55473 0.00904 9 3PZ -0.00059 -0.20049 0.00474 0.00588 -0.60769 10 4XX 0.14840 -0.00056 -0.19388 -0.17912 -0.00501 11 4YY -0.02683 0.00073 0.31367 0.34296 0.00497 12 4ZZ -0.30872 -0.00238 -0.17376 -0.29878 -0.00334 13 4XY 0.14504 -0.00256 0.02704 -0.08527 -0.00032 14 4XZ -0.00060 -0.32848 -0.01017 0.00773 -0.02363 15 4YZ -0.00034 -0.11714 0.00382 0.00490 -0.55184 16 2 S 1S -0.00674 -0.00046 -0.00002 -0.02280 -0.00005 17 2S 0.01455 0.00089 0.00003 0.03025 0.00003 18 2PX 0.00000 -0.00118 0.05649 -0.00002 0.00169 19 2PY -0.01493 -0.00078 -0.00003 -0.03379 0.00002 20 2PZ 0.00001 -0.00003 0.00128 0.00006 -0.06506 21 3S -0.15351 -0.01158 -0.00040 -0.62086 -0.00135 22 3PX -0.00001 0.00922 -0.42821 0.00013 -0.01013 23 3PY 0.07577 0.00593 0.00020 0.25201 0.00007 24 3PZ -0.00003 0.00014 -0.00670 -0.00021 0.30865 25 4S -0.04758 -0.01883 -0.00047 -0.31901 0.00055 26 4PX 0.00000 -0.02372 1.05625 -0.00020 0.00349 27 4PY 0.17728 0.00201 0.00011 0.12783 -0.00116 28 4PZ -0.00018 0.00047 -0.02381 -0.00118 1.07788 29 5XX -0.09328 -0.00568 -0.00019 -0.29762 -0.00065 30 5YY 0.03922 -0.00001 -0.00002 -0.01131 0.00080 31 5ZZ 0.02514 0.00539 0.00020 0.29486 -0.00018 32 5XY 0.00000 -0.00673 0.30245 -0.00007 0.00461 33 5XZ -0.00053 -0.31216 -0.00626 0.00353 0.00000 34 5YZ 0.00012 -0.00013 0.00652 0.00012 -0.32624 35 3 O 1S 0.00309 -0.00085 0.01346 -0.02239 0.00051 36 2S -0.46429 -0.00768 0.02518 -0.29161 0.00220 37 2PX 0.25416 -0.00642 0.14804 -0.11089 0.00192 38 2PY -0.13965 -0.00410 0.08120 -0.11655 0.00083 39 2PZ -0.00100 -0.08020 -0.00446 0.00153 0.18623 40 3S 0.76778 0.02261 -0.07659 0.84581 -0.00912 41 3PX -0.25294 0.01674 -0.39090 0.25730 -0.00415 42 3PY 0.27946 0.02042 -0.36560 0.55495 -0.00575 43 3PZ 0.00194 0.20019 0.01298 -0.00258 -0.60770 44 4XX 0.14835 -0.00943 0.19358 -0.17923 0.00469 45 4YY -0.02683 0.01381 -0.31323 0.34314 -0.00093 46 4ZZ -0.30865 -0.00887 0.17341 -0.29890 -0.00068 47 4XY -0.14499 0.00250 0.02718 0.08523 -0.00049 48 4XZ -0.00129 -0.32860 -0.00457 0.00726 0.02362 49 4YZ 0.00169 0.11696 0.00811 -0.00113 -0.55184 50 4 O 1S 0.00114 -0.00011 -0.00050 -0.00187 0.02398 51 2S 0.03610 -0.00461 -0.00695 -0.10801 0.30739 52 2PX 0.00007 -0.01019 0.10125 0.00030 0.00005 53 2PY 0.00764 -0.00003 0.00164 0.00232 -0.06072 54 2PZ 0.00025 0.00162 -0.00001 0.06544 0.00827 55 3S -0.09021 0.01061 0.02390 0.20958 -1.04031 56 3PX -0.00018 0.06247 -0.32353 -0.00139 -0.00065 57 3PY -0.02953 -0.00044 -0.00664 -0.00585 0.27262 58 3PZ 0.02617 -0.00342 -0.00144 -0.10071 0.02204 59 4XX -0.02794 0.00430 -0.00627 0.10564 0.14763 60 4YY 0.03826 -0.00686 0.00636 -0.27364 -0.23449 61 4ZZ 0.00590 0.00025 -0.00549 0.10343 0.34910 62 4XY -0.00098 -0.25454 0.12043 0.00475 0.00096 63 4XZ -0.00026 -0.28409 0.27090 0.00493 -0.00153 64 4YZ 0.06012 -0.00072 0.00254 0.03820 -0.12120 65 5 C 1S 0.02394 0.00024 -0.00933 0.00461 -0.00003 66 2S -0.12266 0.00553 -0.24628 0.05744 -0.00242 67 2PX -0.20137 0.00089 -0.08326 -0.03202 -0.00034 68 2PY 0.06560 -0.00230 0.04303 -0.06295 0.00099 69 2PZ 0.00040 -0.08249 -0.00129 0.00161 0.02511 70 3S -0.46399 -0.01004 0.35706 -0.23469 0.00488 71 3PX 0.06761 -0.01729 0.49960 -0.31027 0.00714 72 3PY -0.17168 -0.02150 0.68343 -0.41899 0.00613 73 3PZ -0.00118 -0.46069 -0.00994 0.00923 0.36807 74 4XX 0.41800 -0.00974 0.22619 -0.14421 0.00430 75 4YY -0.05587 0.03030 -0.59128 0.51557 -0.01088 76 4ZZ -0.39872 -0.01958 0.35759 -0.34644 0.00652 77 4XY -0.27377 0.00562 -0.02472 0.22047 -0.00410 78 4XZ -0.00219 -0.20836 -0.00947 0.00631 0.36181 79 4YZ 0.00184 -0.52743 -0.01490 0.01721 0.11704 80 6 H 1S 0.25556 0.35493 -0.15690 0.15117 -0.08761 81 2S 0.04203 0.07524 -0.07365 0.06575 -0.18223 82 7 H 1S 0.12180 -0.01751 0.36910 -0.40986 0.00675 83 2S -0.01664 -0.00595 0.22334 -0.05791 0.00172 84 8 H 1S 0.25517 -0.34184 -0.16959 0.16737 0.08236 85 2S 0.04167 -0.06931 -0.08202 0.06938 0.18005 86 9 C 1S 0.02394 -0.00018 0.00933 0.00461 0.00006 87 2S -0.12271 -0.00542 0.24631 0.05733 0.00266 88 2PX 0.20143 0.00282 -0.08320 0.03205 -0.00031 89 2PY 0.06561 -0.00066 -0.04313 -0.06291 -0.00123 90 2PZ -0.00006 0.08246 0.00225 -0.00197 0.02510 91 3S -0.46407 0.00564 -0.35729 -0.23453 -0.00571 92 3PX -0.06765 -0.00512 0.50002 0.31004 0.00794 93 3PY -0.17173 0.00727 -0.68395 -0.41863 -0.00896 94 3PZ 0.00053 0.46066 0.00916 -0.01197 0.36806 95 4XX 0.41812 0.00084 -0.22646 -0.14411 -0.00401 96 4YY -0.05588 0.00088 0.59223 0.51535 0.01161 97 4ZZ -0.39883 -0.00114 -0.35822 -0.34632 -0.00744 98 4XY 0.27385 -0.00446 -0.02506 -0.22044 -0.00364 99 4XZ -0.00065 -0.20854 -0.00051 0.00691 -0.36183 100 4YZ -0.00031 0.52757 0.01274 -0.01503 0.11711 101 10 H 1S 0.25565 0.34778 0.17297 0.15036 0.08824 102 2S 0.04194 0.07188 0.07685 0.06523 0.18240 103 11 H 1S 0.12183 -0.00129 -0.36971 -0.40965 -0.00803 104 2S -0.01665 0.00401 -0.22340 -0.05781 -0.00205 105 12 H 1S 0.25520 -0.34884 0.15393 0.16801 -0.08174 106 2S 0.04177 -0.07287 0.07899 0.06982 -0.17988 107 13 O 1S 0.00116 -0.00013 0.00050 -0.00180 -0.02397 108 2S 0.03631 -0.00488 0.00671 -0.10710 -0.30750 109 2PX -0.00006 0.00548 0.10175 -0.00033 0.00005 110 2PY 0.00765 0.00004 -0.00164 0.00232 0.06071 111 2PZ -0.00024 -0.00162 -0.00012 -0.06545 0.00817 112 3S -0.09094 0.01155 -0.02335 0.20669 1.04022 113 3PX 0.00017 -0.04752 -0.32621 0.00149 -0.00065 114 3PY -0.02937 -0.00071 0.00662 -0.00537 -0.27257 115 3PZ -0.02626 0.00347 -0.00123 0.10062 0.02167 116 4XX -0.02795 0.00403 0.00650 0.10575 -0.14723 117 4YY 0.03843 -0.00660 -0.00680 -0.27393 0.23416 118 4ZZ 0.00595 0.00005 0.00556 0.10439 -0.34924 119 4XY 0.00101 0.24929 0.13189 -0.00481 0.00096 120 4XZ -0.00025 -0.26997 -0.28238 0.00498 0.00154 121 4YZ -0.05994 0.00061 0.00253 -0.03872 -0.12023 101 102 103 104 105 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.11453 2.12284 2.18080 2.27821 2.28127 1 1 O 1S 0.02207 0.00049 0.00008 -0.03743 -0.00484 2 2S 0.19258 0.00516 0.00003 -0.58356 -0.08866 3 2PX -0.02737 0.00041 0.00011 0.08646 -0.00724 4 2PY 0.06863 0.00132 -0.00019 -0.02869 -0.05246 5 2PZ 0.00078 0.02340 0.06509 0.00033 0.00022 6 3S -0.67028 -0.01776 -0.00109 1.79996 0.22029 7 3PX 0.15624 0.00297 -0.00072 -0.15492 -0.02679 8 3PY -0.30834 -0.00552 0.00058 0.38397 0.17986 9 3PZ -0.00068 -0.13879 -0.25158 -0.00168 -0.00064 10 4XX 0.18241 0.00375 -0.00058 0.02947 -0.20077 11 4YY -0.15357 -0.00184 -0.00022 -0.00468 0.32854 12 4ZZ 0.16873 0.00322 0.00143 -0.30002 -0.17642 13 4XY -0.03548 -0.00048 -0.00002 -0.13460 0.18401 14 4XZ -0.00970 0.34968 -0.15248 0.00151 -0.00040 15 4YZ -0.00537 0.02594 -0.44430 -0.00252 -0.00127 16 2 S 1S 0.00000 0.00002 -0.00002 -0.02476 0.00001 17 2S 0.00000 0.00001 -0.00006 0.08579 -0.00002 18 2PX -0.09036 -0.00195 -0.00002 0.00001 0.03709 19 2PY 0.00000 0.00004 0.00023 -0.12372 0.00002 20 2PZ 0.00009 -0.02851 0.00000 -0.00010 -0.00006 21 3S -0.00001 0.00052 -0.00068 -0.59318 0.00013 22 3PX 0.38785 0.00659 0.00027 -0.00003 -0.17734 23 3PY -0.00001 -0.00022 -0.00075 0.59927 -0.00012 24 3PZ -0.00114 0.15561 0.00000 0.00049 0.00002 25 4S 0.00005 -0.00088 -0.00021 -0.60266 0.00014 26 4PX 1.18634 0.04264 -0.00182 0.00000 -0.12738 27 4PY 0.00002 -0.00123 -0.00143 0.98503 -0.00019 28 4PZ -0.01707 0.95260 -0.00003 0.00068 0.00008 29 5XX 0.00001 0.00011 -0.00218 -0.08096 0.00002 30 5YY -0.00001 0.00038 -0.00302 0.51028 -0.00010 31 5ZZ 0.00001 -0.00049 0.00515 -0.24224 0.00004 32 5XY 0.18991 0.00827 -0.00105 -0.00001 -0.04248 33 5XZ 0.00015 0.00002 0.59205 0.00500 -0.00037 34 5YZ 0.00321 -0.19752 -0.00001 0.00125 -0.00080 35 3 O 1S -0.02207 -0.00046 0.00005 -0.03743 0.00486 36 2S -0.19257 -0.00501 0.00002 -0.58353 0.08890 37 2PX -0.02737 0.00048 -0.00024 -0.08646 -0.00720 38 2PY -0.06864 -0.00125 -0.00006 -0.02867 0.05247 39 2PZ 0.00049 0.02339 -0.06509 -0.00040 0.00042 40 3S 0.67024 0.01706 -0.00098 1.79989 -0.22104 41 3PX 0.15622 0.00322 0.00082 0.15492 -0.02686 42 3PY 0.30833 0.00531 0.00025 0.38390 -0.18002 43 3PZ 0.00040 -0.13876 0.25159 0.00291 -0.00139 44 4XX -0.18239 -0.00395 -0.00081 0.02955 0.20076 45 4YY 0.15359 0.00128 -0.00232 -0.00482 -0.32854 46 4ZZ -0.16876 -0.00232 0.00370 -0.29994 0.17654 47 4XY -0.03551 0.00043 0.00115 0.13467 0.18395 48 4XZ 0.00870 -0.34972 -0.15247 0.00249 0.00141 49 4YZ -0.00402 0.02598 0.44429 0.00362 -0.00366 50 4 O 1S -0.00022 0.01206 -0.00003 -0.00011 0.00004 51 2S -0.00632 0.30414 -0.00058 0.06642 -0.00045 52 2PX 0.17615 0.00620 0.01462 0.00065 0.01676 53 2PY 0.00182 -0.08315 -0.00029 0.09483 0.00012 54 2PZ 0.00035 0.00042 0.00035 -0.05898 0.00002 55 3S 0.01824 -0.88543 0.00143 -0.18069 0.00023 56 3PX -0.53947 -0.01921 -0.11712 -0.00223 0.00436 57 3PY -0.00586 0.27719 0.00118 -0.41011 -0.00013 58 3PZ -0.00216 0.03244 -0.00117 0.19965 -0.00011 59 4XX -0.00630 0.13678 -0.00167 -0.01432 0.00091 60 4YY 0.00490 -0.23515 -0.00316 0.49151 -0.00040 61 4ZZ -0.00142 0.25428 0.00433 -0.45060 -0.00018 62 4XY 0.14691 0.00585 0.30159 0.00118 0.01277 63 4XZ 0.66318 0.02027 0.41391 0.00427 -0.08944 64 4YZ 0.00161 -0.07432 -0.00119 0.43420 -0.00008 65 5 C 1S -0.01414 -0.00051 0.00001 0.01763 0.00109 66 2S -0.19147 -0.00817 0.00076 0.12064 0.03960 67 2PX -0.06312 -0.00233 0.00015 -0.07994 0.02546 68 2PY -0.07175 -0.00133 -0.00017 0.06480 -0.05159 69 2PZ 0.00237 -0.08606 -0.01753 -0.00018 -0.00038 70 3S 0.39521 0.01698 -0.00111 -0.60878 0.01790 71 3PX 0.15560 0.00969 -0.00169 -0.29355 -0.06447 72 3PY 0.01849 0.00745 -0.00216 -0.02881 -0.15035 73 3PZ 0.01237 -0.35717 -0.24512 -0.00150 -0.00046 74 4XX 0.00411 0.00260 0.00015 -0.22027 0.38225 75 4YY 0.21669 0.00611 0.00281 0.05009 0.02358 76 4ZZ -0.21007 -0.00833 -0.00309 0.15814 -0.40819 77 4XY 0.12296 0.00211 0.00308 0.06091 0.57769 78 4XZ 0.00498 -0.10389 -0.34640 0.00220 0.00304 79 4YZ 0.01965 -0.59468 -0.06464 -0.00523 0.00125 80 6 H 1S 0.03340 0.39527 0.06941 0.00279 0.23065 81 2S -0.02106 -0.06453 0.04825 0.08605 -0.06912 82 7 H 1S -0.20506 -0.00233 -0.00250 0.04074 -0.41309 83 2S 0.08253 0.00377 -0.00077 -0.01024 0.06919 84 8 H 1S 0.05597 -0.39556 -0.06658 -0.00297 0.22967 85 2S -0.02007 0.06174 -0.04736 0.08716 -0.06842 86 9 C 1S 0.01414 0.00050 -0.00004 0.01763 -0.00110 87 2S 0.19147 0.00793 -0.00019 0.12063 -0.03964 88 2PX -0.06312 -0.00231 0.00003 0.07995 0.02543 89 2PY 0.07175 0.00166 -0.00026 0.06482 0.05156 90 2PZ 0.00268 -0.08605 0.01753 0.00034 -0.00015 91 3S -0.39524 -0.01619 0.00103 -0.60880 -0.01766 92 3PX 0.15559 0.00932 -0.00010 0.29354 -0.06458 93 3PY -0.01853 -0.00601 -0.00136 -0.02875 0.15035 94 3PZ 0.01330 -0.35713 0.24512 0.00145 -0.00007 95 4XX -0.00410 -0.00247 0.00052 -0.22042 -0.38214 96 4YY -0.21681 -0.00318 0.00164 0.05005 -0.02359 97 4ZZ 0.21018 0.00527 -0.00222 0.15834 0.40810 98 4XY 0.12297 0.00259 -0.00138 -0.06069 0.57769 99 4XZ -0.00550 0.10384 -0.34640 0.00096 -0.00113 100 4YZ 0.01898 -0.59467 0.06469 0.00379 0.00041 101 10 H 1S -0.03274 -0.39540 0.06879 0.00213 -0.23037 102 2S 0.02094 0.06446 0.04802 0.08615 0.06896 103 11 H 1S 0.20507 0.00280 -0.00166 0.04090 0.41305 104 2S -0.08253 -0.00382 -0.00023 -0.01027 -0.06919 105 12 H 1S -0.05663 0.39535 -0.06723 -0.00249 -0.22992 106 2S 0.02020 -0.06180 -0.04758 0.08712 0.06850 107 13 O 1S 0.00022 -0.01207 -0.00003 -0.00011 -0.00004 108 2S 0.00634 -0.30450 -0.00056 0.06689 0.00044 109 2PX 0.17618 0.00620 -0.01491 -0.00064 0.01670 110 2PY -0.00183 0.08314 -0.00030 0.09458 -0.00016 111 2PZ 0.00035 0.00064 -0.00035 0.05925 0.00000 112 3S -0.01830 0.88644 0.00139 -0.18157 -0.00019 113 3PX -0.53955 -0.01922 0.11820 0.00221 0.00438 114 3PY 0.00588 -0.27732 0.00119 -0.40935 0.00029 115 3PZ -0.00216 0.03198 0.00117 -0.20054 -0.00005 116 4XX 0.00630 -0.13679 -0.00168 -0.01441 -0.00090 117 4YY -0.00491 0.23563 -0.00316 0.49281 0.00022 118 4ZZ 0.00144 -0.25484 0.00435 -0.45175 0.00035 119 4XY 0.14853 0.00590 -0.30269 -0.00117 0.01275 120 4XZ -0.66301 -0.02025 0.41431 0.00429 0.08909 121 4YZ 0.00160 -0.07291 0.00117 -0.43177 0.00009 106 107 108 109 110 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.29647 2.33123 2.35455 2.44641 2.52724 1 1 O 1S 0.00908 0.00012 0.00002 0.02875 0.04722 2 2S 0.21924 0.00320 -0.00108 0.36092 0.73929 3 2PX -0.00183 -0.00087 0.00062 -0.03237 -0.13283 4 2PY 0.07320 -0.00018 -0.00005 -0.00623 0.04399 5 2PZ -0.00004 -0.01151 -0.00743 0.00008 -0.00013 6 3S -0.48783 -0.00947 0.00245 -1.09117 -1.93889 7 3PX 0.02505 0.00168 -0.00031 0.24200 0.14684 8 3PY -0.31094 -0.00080 0.00088 -0.20001 -0.64821 9 3PZ 0.00046 0.07076 0.02285 0.00021 0.00085 10 4XX 0.01111 -0.00020 -0.00012 -0.41367 -0.48190 11 4YY -0.31521 0.00112 0.00061 0.32463 0.03312 12 4ZZ 0.36515 -0.00010 -0.00024 0.27676 0.69364 13 4XY 0.09929 0.00002 0.00229 0.54456 0.34589 14 4XZ 0.00136 0.44151 0.52530 -0.00042 -0.00039 15 4YZ 0.00130 0.00083 0.01407 -0.00004 0.00070 16 2 S 1S 0.02548 0.00000 -0.00001 0.02927 0.00000 17 2S -0.06890 -0.00025 0.00005 -0.12092 0.00000 18 2PX 0.00000 -0.00002 -0.00006 0.00000 -0.14800 19 2PY 0.00488 0.00063 -0.00006 0.08646 0.00000 20 2PZ -0.00001 0.00000 -0.02552 0.00010 -0.00040 21 3S 0.67129 -0.00052 -0.00030 0.62718 0.00000 22 3PX 0.00001 0.00011 0.00029 0.00000 0.86119 23 3PY -0.03303 -0.00310 0.00033 -0.37015 0.00000 24 3PZ 0.00001 0.00000 0.11005 -0.00042 0.00214 25 4S 0.66194 0.00265 -0.00020 1.46730 0.00000 26 4PX 0.00001 0.00025 -0.00337 0.00001 0.44643 27 4PY 0.38234 -0.00947 0.00095 0.00405 0.00000 28 4PZ 0.00038 -0.00001 0.30682 0.00003 0.00179 29 5XX 0.12520 -0.00102 -0.00008 -0.15873 0.00000 30 5YY 0.02354 -0.00411 0.00114 0.36620 0.00001 31 5ZZ -0.31964 0.00456 -0.00088 -0.36368 0.00000 32 5XY 0.00000 -0.00023 -0.00019 0.00000 -0.70119 33 5XZ 0.00108 0.26670 0.00000 0.00236 -0.00077 34 5YZ 0.00043 -0.00001 -0.25669 0.00109 -0.00249 35 3 O 1S 0.00908 0.00013 -0.00003 0.02875 -0.04722 36 2S 0.21923 0.00295 0.00017 0.36092 -0.73929 37 2PX 0.00183 0.00075 0.00037 0.03237 -0.13283 38 2PY 0.07319 -0.00030 0.00005 -0.00623 -0.04399 39 2PZ 0.00024 0.01151 -0.00743 -0.00012 -0.00017 40 3S -0.48782 -0.00915 -0.00001 -1.09116 1.93889 41 3PX -0.02504 -0.00136 0.00034 -0.24200 0.14684 42 3PY -0.31092 -0.00025 -0.00056 -0.20000 0.64820 43 3PZ -0.00127 -0.07076 0.02285 -0.00065 0.00258 44 4XX 0.01110 0.00009 -0.00061 -0.41367 0.48190 45 4YY -0.31518 0.00160 -0.00061 0.32463 -0.03313 46 4ZZ 0.36513 -0.00078 0.00085 0.27677 -0.69364 47 4XY -0.09932 -0.00165 0.00373 -0.54456 0.34589 48 4XZ 0.00154 0.44151 -0.52529 -0.00115 0.00052 49 4YZ -0.00357 -0.00083 0.01406 0.00050 0.00254 50 4 O 1S 0.01348 0.00000 -0.00686 -0.00155 -0.00004 51 2S 0.20907 -0.00191 0.18445 0.36183 0.00041 52 2PX 0.00056 0.03898 -0.00019 0.00046 0.00884 53 2PY 0.02447 -0.00063 -0.05746 -0.02827 -0.00018 54 2PZ -0.08296 0.00093 -0.02408 -0.07390 -0.00004 55 3S -0.64220 0.00440 -0.32339 -0.81103 -0.00041 56 3PX -0.00150 -0.11860 0.00091 -0.00164 -0.09686 57 3PY -0.05590 0.00297 0.14325 0.10799 0.00035 58 3PZ 0.30046 -0.00320 -0.00093 0.30952 -0.00037 59 4XX 0.12131 -0.00101 -0.01625 0.09035 -0.00009 60 4YY 0.24708 -0.00426 -0.15492 0.11108 -0.00053 61 4ZZ -0.22771 0.00489 0.16380 -0.19220 0.00039 62 4XY 0.00037 0.15393 0.00000 0.00072 -0.00116 63 4XZ 0.00106 0.16703 -0.00106 0.00185 0.00422 64 4YZ 0.01265 -0.00236 -0.03814 0.03697 -0.00001 65 5 C 1S -0.00388 -0.00010 0.00003 -0.00671 0.03005 66 2S 0.05285 -0.00019 0.00072 0.00213 -0.09681 67 2PX 0.06203 0.00054 0.00038 0.05527 -0.24250 68 2PY -0.05577 0.00004 -0.00017 -0.02894 0.09016 69 2PZ -0.00056 -0.05089 0.03956 -0.00014 0.00067 70 3S 0.16318 0.00182 -0.00131 0.19824 -0.62079 71 3PX -0.07890 0.00133 -0.00028 -0.07728 -0.18777 72 3PY -0.27830 0.00080 -0.00046 -0.20148 0.21136 73 3PZ -0.00175 -0.04400 -0.00567 -0.00102 0.00121 74 4XX 0.30454 0.00126 0.00034 -0.18865 -0.24608 75 4YY 0.13132 0.00405 -0.00486 0.21890 0.00872 76 4ZZ -0.45570 -0.00534 0.00452 -0.03399 0.30543 77 4XY 0.43660 -0.00402 0.00230 -0.32898 0.22060 78 4XZ 0.00301 0.38923 -0.41958 -0.00080 0.00182 79 4YZ 0.00088 -0.56323 0.48491 0.00132 -0.00234 80 6 H 1S 0.22998 0.33670 -0.27412 -0.02135 -0.06320 81 2S -0.07078 -0.14565 0.10790 -0.01969 0.08540 82 7 H 1S -0.41602 0.00098 0.00022 0.02310 0.05335 83 2S -0.01784 -0.00007 -0.00015 -0.16205 0.13625 84 8 H 1S 0.22736 -0.33750 0.27465 -0.02177 -0.06400 85 2S -0.07026 0.14546 -0.10772 -0.01982 0.08654 86 9 C 1S -0.00388 -0.00009 0.00000 -0.00671 -0.03005 87 2S 0.05286 -0.00017 -0.00056 0.00213 0.09681 88 2PX -0.06203 -0.00056 0.00044 -0.05527 -0.24250 89 2PY -0.05578 -0.00016 0.00011 -0.02894 -0.09016 90 2PZ 0.00030 0.05089 0.03956 0.00002 0.00021 91 3S 0.16317 0.00161 0.00078 0.19823 0.62078 92 3PX 0.07891 -0.00132 0.00018 0.07728 -0.18776 93 3PY -0.27832 0.00083 -0.00002 -0.20149 -0.21137 94 3PZ 0.00077 0.04400 -0.00567 0.00041 0.00028 95 4XX 0.30456 0.00114 -0.00120 -0.18865 0.24608 96 4YY 0.13132 0.00067 0.00242 0.21890 -0.00871 97 4ZZ -0.45572 -0.00181 -0.00123 -0.03399 -0.30544 98 4XY -0.43664 0.00197 0.00069 0.32899 0.22060 99 4XZ 0.00198 0.38925 0.41959 -0.00022 -0.00063 100 4YZ 0.00092 0.56326 0.48493 -0.00044 -0.00104 101 10 H 1S 0.22988 0.33682 0.27418 -0.02149 0.06324 102 2S -0.07084 -0.14574 -0.10777 -0.01969 -0.08556 103 11 H 1S -0.41604 0.00081 -0.00031 0.02310 -0.05335 104 2S -0.01783 0.00010 -0.00007 -0.16205 -0.13625 105 12 H 1S 0.22749 -0.33739 -0.27459 -0.02162 0.06397 106 2S -0.07021 0.14537 0.10784 -0.01983 -0.08638 107 13 O 1S 0.01346 0.00000 0.00685 -0.00156 0.00004 108 2S 0.20927 -0.00192 -0.18394 0.36192 -0.00041 109 2PX -0.00056 -0.03894 -0.00019 -0.00046 0.00885 110 2PY 0.02423 -0.00063 0.05768 -0.02847 0.00018 111 2PZ 0.08302 -0.00093 -0.02375 0.07388 -0.00004 112 3S -0.64238 0.00440 0.32227 -0.81100 0.00040 113 3PX 0.00149 0.11841 0.00092 0.00163 -0.09688 114 3PY -0.05516 0.00296 -0.14408 0.10868 -0.00035 115 3PZ -0.30058 0.00320 -0.00197 -0.30923 -0.00038 116 4XX 0.12116 -0.00101 0.01628 0.09025 0.00009 117 4YY 0.24711 -0.00426 0.15612 0.11107 0.00053 118 4ZZ -0.22768 0.00489 -0.16503 -0.19216 -0.00039 119 4XY -0.00037 -0.15425 0.00000 -0.00072 -0.00111 120 4XZ 0.00104 0.16655 0.00107 0.00185 -0.00425 121 4YZ -0.01149 0.00234 -0.03823 -0.03623 0.00000 111 112 113 114 115 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.73900 2.76966 2.77491 2.80490 3.67783 1 1 O 1S -0.02454 -0.07758 0.01031 -0.00004 -0.36355 2 2S -0.11561 -0.30718 0.16718 -0.00010 -0.08722 3 2PX -0.12276 -0.10621 0.02607 -0.00039 -0.00482 4 2PY 0.02767 0.02386 0.03745 0.00005 -0.09758 5 2PZ -0.00009 -0.00004 0.00003 -0.00135 0.00016 6 3S 0.72424 1.48831 -0.37853 0.00147 3.43213 7 3PX 1.43400 1.25762 -0.03386 0.00490 0.07104 8 3PY 0.02568 0.20031 -0.22946 0.00021 0.37459 9 3PZ 0.00017 -0.00073 0.00035 -0.10189 -0.00050 10 4XX 0.35120 0.42654 -0.12040 0.00065 -1.04920 11 4YY -0.30835 -0.41834 -0.04356 -0.00065 -1.21506 12 4ZZ -0.12767 -0.50140 0.19536 0.00002 -1.33433 13 4XY 0.77160 0.60653 0.15412 0.00235 -0.02964 14 4XZ -0.00246 -0.00054 -0.00047 0.03736 0.00032 15 4YZ -0.00009 -0.00016 0.00047 -0.01041 -0.00009 16 2 S 1S 0.00000 0.01041 -0.02884 -0.00002 0.00000 17 2S 0.00000 -0.06796 0.00238 0.00004 0.00000 18 2PX -0.09599 0.00000 0.00000 0.00045 -0.00123 19 2PY 0.00000 0.05646 0.19718 0.00037 0.00000 20 2PZ 0.00055 -0.00007 0.00036 -0.26706 -0.00004 21 3S -0.00001 0.21635 -0.82345 -0.00047 0.00001 22 3PX 0.51340 0.00001 -0.00001 -0.00401 -0.18367 23 3PY 0.00000 -0.32969 -1.38290 -0.00272 0.00000 24 3PZ -0.00432 0.00062 -0.00254 1.95534 -0.00038 25 4S -0.00001 0.85456 -1.52071 -0.00154 0.00001 26 4PX 0.69008 0.00002 -0.00002 0.00410 -0.66140 27 4PY 0.00000 -0.23277 -0.25840 -0.00065 0.00000 28 4PZ -0.00009 -0.00002 -0.00070 0.52635 -0.00223 29 5XX 0.00000 0.02628 0.51181 0.00026 0.00000 30 5YY 0.00001 -0.11610 0.01187 -0.00159 0.00000 31 5ZZ -0.00001 -0.14748 -1.00003 0.00111 0.00000 32 5XY -0.51965 -0.00001 0.00000 -0.00402 0.00141 33 5XZ -0.00062 0.00085 0.00437 0.00000 -0.00003 34 5YZ -0.00339 0.00042 0.00076 0.87374 -0.00017 35 3 O 1S 0.02454 -0.07758 0.01031 0.00012 0.36355 36 2S 0.11562 -0.30717 0.16718 0.00071 0.08722 37 2PX -0.12276 0.10621 -0.02607 -0.00053 -0.00482 38 2PY -0.02767 0.02386 0.03744 -0.00001 0.09758 39 2PZ -0.00007 0.00003 0.00004 -0.00135 0.00047 40 3S -0.72430 1.48829 -0.37852 -0.00367 -3.43213 41 3PX 1.43404 -1.25757 0.03384 0.00639 0.07103 42 3PY -0.02569 0.20031 -0.22946 -0.00056 -0.37459 43 3PZ -0.00108 0.00220 -0.00080 -0.10190 -0.00167 44 4XX -0.35121 0.42652 -0.12040 -0.00125 1.04920 45 4YY 0.30836 -0.41833 -0.04356 0.00102 1.21506 46 4ZZ 0.12769 -0.50139 0.19535 0.00069 1.33433 47 4XY 0.77160 -0.60649 -0.15413 0.00297 -0.02963 48 4XZ 0.00526 -0.00318 -0.00063 -0.03735 -0.00029 49 4YZ -0.00019 0.00086 -0.00112 -0.01041 -0.00042 50 4 O 1S -0.00014 0.00622 -0.02179 0.03626 -0.00012 51 2S -0.00164 0.06035 -0.75058 0.61347 -0.00009 52 2PX 0.01707 0.00020 -0.00019 0.00022 -0.01216 53 2PY 0.00014 -0.02360 0.00908 -0.00030 0.00007 54 2PZ 0.00008 -0.01331 0.01571 0.01934 0.00000 55 3S 0.00541 -0.22122 1.95144 -1.82075 0.00125 56 3PX -0.12712 -0.00047 0.00322 -0.00390 0.12365 57 3PY -0.00213 0.09595 -0.56588 0.65283 -0.00025 58 3PZ -0.00315 -0.00244 -1.06524 0.98095 0.00015 59 4XX -0.00220 0.00682 -0.45806 0.50234 -0.00027 60 4YY -0.00001 -0.04986 -0.05681 0.15192 -0.00034 61 4ZZ 0.00157 0.11619 0.57372 -0.59348 -0.00056 62 4XY 0.02488 0.00014 -0.00199 0.00215 0.07280 63 4XZ 0.01943 -0.00020 -0.00336 0.00369 -0.04000 64 4YZ 0.00239 -0.01967 0.68687 -0.74458 0.00026 65 5 C 1S -0.05479 0.05987 -0.02268 -0.00023 0.04730 66 2S 0.10988 -0.15304 0.03348 -0.00150 -0.32003 67 2PX 0.42529 -0.47324 0.05891 0.00152 0.02897 68 2PY -0.20192 0.20001 -0.03009 -0.00116 0.03937 69 2PZ -0.00130 0.00142 -0.00016 -0.00383 0.00012 70 3S 1.38479 -1.47566 0.36090 0.00925 0.53680 71 3PX 0.72653 -0.66637 0.17291 0.00451 0.17608 72 3PY -0.11769 0.27302 0.04937 0.00105 -0.29441 73 3PZ -0.00135 0.00187 -0.00063 0.03152 -0.00164 74 4XX 0.46786 -0.47700 0.03062 0.00222 0.10001 75 4YY -0.26243 0.22816 -0.03716 -0.00119 0.19306 76 4ZZ -0.28103 0.36071 -0.10875 -0.00040 0.18084 77 4XY -0.38572 0.41057 0.01967 -0.00138 0.06317 78 4XZ -0.00225 0.00309 -0.00056 -0.00822 0.00035 79 4YZ -0.00031 -0.00132 -0.00008 0.02015 0.00034 80 6 H 1S -0.03886 0.00723 -0.00947 -0.02054 -0.04912 81 2S -0.06964 0.09376 -0.02134 -0.01031 -0.00282 82 7 H 1S 0.07050 -0.02161 -0.03392 0.00025 -0.10997 83 2S -0.03023 0.12522 0.01791 0.00057 -0.11260 84 8 H 1S -0.04002 0.00703 -0.01008 0.01945 -0.04844 85 2S -0.06836 0.09386 -0.02117 0.00786 -0.00422 86 9 C 1S 0.05479 0.05987 -0.02268 0.00014 -0.04730 87 2S -0.10987 -0.15304 0.03348 0.00137 0.32002 88 2PX 0.42528 0.47325 -0.05892 0.00095 0.02897 89 2PY 0.20191 0.20002 -0.03010 0.00084 -0.03937 90 2PZ -0.00037 -0.00046 0.00003 -0.00382 0.00003 91 3S -1.38474 -1.47572 0.36094 -0.00662 -0.53680 92 3PX 0.72651 0.66640 -0.17293 0.00337 0.17608 93 3PY 0.11768 0.27303 0.04938 -0.00108 0.29441 94 3PZ -0.00056 -0.00054 0.00045 0.03152 -0.00055 95 4XX -0.46785 -0.47702 0.03063 -0.00161 -0.10001 96 4YY 0.26242 0.22817 -0.03717 0.00077 -0.19306 97 4ZZ 0.28101 0.36073 -0.10875 0.00014 -0.18084 98 4XY -0.38571 -0.41059 -0.01967 -0.00099 0.06317 99 4XZ 0.00045 0.00112 -0.00040 0.00821 -0.00009 100 4YZ -0.00057 0.00058 0.00018 0.02015 0.00024 101 10 H 1S 0.03891 0.00727 -0.00959 0.02045 0.04902 102 2S 0.06946 0.09373 -0.02132 0.00996 0.00302 103 11 H 1S -0.07050 -0.02161 -0.03392 -0.00026 0.10997 104 2S 0.03023 0.12522 0.01792 -0.00058 0.11260 105 12 H 1S 0.03997 0.00700 -0.00997 -0.01953 0.04853 106 2S 0.06854 0.09389 -0.02120 -0.00820 0.00402 107 13 O 1S 0.00014 0.00618 -0.02174 -0.03627 0.00012 108 2S 0.00163 0.05977 -0.74990 -0.61450 0.00009 109 2PX 0.01713 -0.00020 0.00019 0.00022 -0.01215 110 2PY -0.00014 -0.02359 0.00911 0.00028 -0.00007 111 2PZ 0.00008 0.01325 -0.01572 0.01931 0.00000 112 3S -0.00539 -0.21947 1.94926 1.82334 -0.00128 113 3PX -0.12728 0.00046 -0.00321 -0.00391 0.12363 114 3PY 0.00213 0.09524 -0.56740 -0.65565 0.00025 115 3PZ -0.00314 0.00362 1.06296 0.98082 0.00014 116 4XX 0.00219 0.00619 -0.45744 -0.50281 0.00028 117 4YY 0.00000 -0.04997 -0.05410 -0.14912 0.00035 118 4ZZ -0.00155 0.11681 0.57055 0.59133 0.00057 119 4XY 0.02497 -0.00014 0.00200 0.00217 0.07272 120 4XZ -0.01944 -0.00021 -0.00336 -0.00370 0.04015 121 4YZ 0.00238 0.01848 -0.68759 -0.74717 0.00026 116 117 118 119 120 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 3.79408 3.93014 4.00231 4.07085 4.21254 1 1 O 1S 0.00014 -0.05842 -0.28493 0.19868 -0.04730 2 2S 0.00027 -0.12978 -0.18988 0.33417 0.04029 3 2PX 0.00029 -0.00008 0.00727 -0.02473 -0.03255 4 2PY 0.00010 -0.04491 -0.09278 0.02992 -0.02419 5 2PZ -0.06138 0.00012 0.00019 0.00000 0.00008 6 3S -0.00212 0.59482 3.10034 -2.67039 0.47849 7 3PX -0.00277 0.05548 0.08430 0.46145 -0.11344 8 3PY -0.00081 0.18017 0.35738 -0.43557 -0.02758 9 3PZ 0.32736 -0.00057 -0.00085 0.00048 -0.00030 10 4XX 0.00030 -0.13221 -0.90540 0.53353 -0.33996 11 4YY 0.00053 -0.09704 -0.95628 0.57185 -0.16396 12 4ZZ 0.00026 -0.25759 -0.96507 0.69029 -0.12604 13 4XY -0.00045 -0.13837 0.08378 0.18163 -0.12561 14 4XZ -0.08185 0.00006 -0.00047 -0.00008 0.00046 15 4YZ -0.00695 -0.00053 -0.00023 0.00020 0.00014 16 2 S 1S -0.00003 0.11873 -0.06423 -0.08002 0.00000 17 2S 0.00013 -0.59248 0.34635 0.37715 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 -0.00375 19 2PY 0.00000 -0.01613 -0.00361 -0.00534 0.00000 20 2PZ 0.00136 0.00000 0.00001 0.00000 -0.00013 21 3S -0.00115 4.72110 -2.50519 -3.24191 -0.00001 22 3PX 0.00087 0.00000 0.00000 0.00000 -0.05156 23 3PY 0.00016 0.23691 0.24949 0.16748 0.00000 24 3PZ -0.27064 0.00001 0.00017 0.00006 0.00132 25 4S -0.00085 1.80391 -0.29679 4.68974 0.00003 26 4PX 0.00125 0.00003 0.00001 0.00002 0.34370 27 4PY 0.00137 0.65591 0.98370 -0.08389 0.00000 28 4PZ -1.63910 0.00013 0.00085 -0.00029 0.00176 29 5XX 0.00054 -2.24128 1.06585 1.42926 0.00000 30 5YY 0.00031 -2.16054 1.31643 1.56148 0.00000 31 5ZZ 0.00071 -2.27389 1.25991 1.61472 0.00000 32 5XY 0.00008 0.00000 0.00000 0.00000 0.01262 33 5XZ 0.00000 0.00036 -0.00033 -0.00060 0.00002 34 5YZ 0.08849 0.00017 0.00009 -0.00007 0.00011 35 3 O 1S -0.00005 -0.05842 -0.28493 0.19868 0.04731 36 2S -0.00034 -0.12979 -0.18988 0.33417 -0.04029 37 2PX 0.00029 0.00007 -0.00727 0.02473 -0.03255 38 2PY 0.00009 -0.04491 -0.09278 0.02992 0.02419 39 2PZ -0.06138 -0.00029 -0.00047 0.00006 0.00020 40 3S 0.00160 0.59486 3.10035 -2.67037 -0.47853 41 3PX -0.00296 -0.05548 -0.08429 -0.46145 -0.11344 42 3PY 0.00007 0.18017 0.35737 -0.43557 0.02758 43 3PZ 0.32737 0.00142 0.00209 -0.00130 -0.00025 44 4XX 0.00017 -0.13222 -0.90541 0.53352 0.33997 45 4YY -0.00025 -0.09706 -0.95629 0.57185 0.16397 46 4ZZ 0.00002 -0.25759 -0.96507 0.69029 0.12605 47 4XY -0.00081 0.13837 -0.08378 -0.18163 -0.12561 48 4XZ 0.08185 0.00035 -0.00086 -0.00040 -0.00105 49 4YZ -0.00695 0.00100 0.00039 -0.00049 0.00036 50 4 O 1S -0.37621 0.24433 0.11393 0.31994 0.00051 51 2S -0.14621 0.16776 0.12499 0.44539 0.00061 52 2PX -0.00043 0.00065 0.00014 0.00031 0.01870 53 2PY 0.11464 -0.06976 0.01346 -0.02715 -0.00022 54 2PZ 0.10650 -0.16773 -0.03773 -0.05552 -0.00028 55 3S 3.82709 -2.82192 -1.21205 -4.08616 -0.00554 56 3PX 0.00178 -0.00181 -0.00121 -0.00281 -0.09533 57 3PY -0.49814 0.09891 -0.00215 0.51880 0.00098 58 3PZ -0.40105 0.47913 0.39944 0.89769 0.00112 59 4XX -1.33147 0.81428 0.42098 1.11330 0.00175 60 4YY -1.18831 0.88853 0.39952 1.01169 0.00172 61 4ZZ -1.20215 0.84993 0.20685 0.79742 0.00155 62 4XY -0.00032 -0.00001 0.00031 0.00074 0.01322 63 4XZ -0.00054 0.00005 0.00069 0.00107 0.01763 64 4YZ 0.09087 0.05782 -0.11985 -0.21897 -0.00045 65 5 C 1S -0.00033 -0.00560 -0.16350 0.08767 -0.34549 66 2S 0.00371 0.30802 1.11088 -0.39290 2.00052 67 2PX -0.00020 0.00992 -0.04809 0.01248 -0.10515 68 2PY 0.00068 0.03075 0.00274 0.04296 0.02673 69 2PZ -0.00400 0.00018 -0.00004 0.00032 0.00019 70 3S -0.00249 -0.48529 -0.04903 -0.32577 1.73056 71 3PX -0.00254 -0.30115 -0.31958 -0.13181 0.03441 72 3PY -0.00080 -0.21638 0.06080 -0.23362 0.10240 73 3PZ -0.03335 -0.00126 0.00070 -0.00166 0.00062 74 4XX -0.00218 -0.11483 -0.62125 0.22967 -1.42092 75 4YY -0.00112 -0.06150 -0.63433 0.30656 -1.33623 76 4ZZ -0.00182 -0.07550 -0.67506 0.31723 -1.30219 77 4XY 0.00046 -0.05737 -0.06229 0.02739 0.06192 78 4XZ 0.01455 -0.00010 -0.00034 0.00056 0.00036 79 4YZ -0.00601 0.00051 0.00059 0.00024 -0.00024 80 6 H 1S 0.03426 0.05955 0.10943 -0.01867 0.06933 81 2S 0.01993 0.07100 -0.09605 0.06193 -0.36888 82 7 H 1S -0.00001 0.02574 0.11133 -0.06235 0.09313 83 2S -0.00099 -0.12095 -0.14454 -0.07640 -0.31687 84 8 H 1S -0.03289 0.06048 0.10999 -0.01774 0.06933 85 2S -0.01953 0.06823 -0.09719 0.05883 -0.36846 86 9 C 1S 0.00027 -0.00560 -0.16350 0.08767 0.34548 87 2S -0.00331 0.30803 1.11089 -0.39289 -2.00050 88 2PX -0.00013 -0.00992 0.04809 -0.01247 -0.10515 89 2PY -0.00056 0.03075 0.00274 0.04296 -0.02673 90 2PZ -0.00400 -0.00007 0.00006 -0.00016 0.00004 91 3S 0.00258 -0.48530 -0.04904 -0.32578 -1.73054 92 3PX -0.00248 0.30115 0.31959 0.13182 0.03441 93 3PY 0.00093 -0.21640 0.06079 -0.23364 -0.10241 94 3PZ -0.03335 0.00066 -0.00028 0.00082 0.00027 95 4XX 0.00188 -0.11484 -0.62125 0.22966 1.42090 96 4YY 0.00101 -0.06150 -0.63433 0.30656 1.33621 97 4ZZ 0.00150 -0.07551 -0.67506 0.31723 1.30217 98 4XY 0.00033 0.05737 0.06229 -0.02739 0.06192 99 4XZ -0.01455 -0.00002 -0.00011 0.00031 -0.00008 100 4YZ -0.00602 -0.00032 -0.00034 -0.00023 -0.00006 101 10 H 1S -0.03422 0.05964 0.10949 -0.01858 -0.06931 102 2S -0.01989 0.07067 -0.09620 0.06155 0.36880 103 11 H 1S -0.00002 0.02574 0.11133 -0.06234 -0.09313 104 2S 0.00096 -0.12095 -0.14455 -0.07641 0.31687 105 12 H 1S 0.03294 0.06039 0.10993 -0.01783 -0.06934 106 2S 0.01957 0.06857 -0.09704 0.05922 0.36853 107 13 O 1S 0.37589 0.24465 0.11402 0.32007 -0.00050 108 2S 0.14607 0.16798 0.12505 0.44551 -0.00060 109 2PX -0.00044 -0.00065 -0.00014 -0.00031 0.01876 110 2PY -0.11481 -0.07022 0.01335 -0.02732 0.00022 111 2PZ 0.10610 0.16770 0.03778 0.05552 -0.00028 112 3S -3.82381 -2.82528 -1.21301 -4.08755 0.00549 113 3PX 0.00178 0.00180 0.00120 0.00281 -0.09547 114 3PY 0.49884 0.10041 -0.00117 0.52094 -0.00098 115 3PZ -0.39938 -0.47941 -0.39956 -0.89682 0.00111 116 4XX 1.33042 0.81541 0.42128 1.11375 -0.00174 117 4YY 1.18686 0.88978 0.39935 1.01130 -0.00171 118 4ZZ 1.20150 0.85070 0.20756 0.79862 -0.00154 119 4XY -0.00032 0.00001 -0.00031 -0.00074 0.01330 120 4XZ 0.00054 0.00004 0.00069 0.00107 -0.01765 121 4YZ 0.09080 -0.05758 0.12036 0.21958 -0.00044 121 (A)--V EIGENVALUES -- 4.25893 1 1 O 1S -0.22292 2 2S -0.17051 3 2PX -0.03344 4 2PY -0.08652 5 2PZ 0.00018 6 3S 2.69618 7 3PX -0.20293 8 3PY 0.27846 9 3PZ -0.00057 10 4XX -0.93733 11 4YY -0.72179 12 4ZZ -0.69303 13 4XY -0.15726 14 4XZ 0.00004 15 4YZ -0.00008 16 2 S 1S -0.00810 17 2S 0.03628 18 2PX 0.00000 19 2PY 0.00164 20 2PZ 0.00002 21 3S -0.31600 22 3PX 0.00000 23 3PY 0.11229 24 3PZ -0.00008 25 4S -1.04653 26 4PX 0.00001 27 4PY 0.79752 28 4PZ 0.00062 29 5XX 0.11920 30 5YY 0.15652 31 5ZZ 0.03897 32 5XY 0.00000 33 5XZ 0.00025 34 5YZ 0.00014 35 3 O 1S -0.22292 36 2S -0.17052 37 2PX 0.03343 38 2PY -0.08652 39 2PZ -0.00046 40 3S 2.69619 41 3PX 0.20293 42 3PY 0.27846 43 3PZ 0.00132 44 4XX -0.93733 45 4YY -0.72179 46 4ZZ -0.69304 47 4XY 0.15725 48 4XZ 0.00066 49 4YZ -0.00009 50 4 O 1S 0.01335 51 2S -0.00834 52 2PX 0.00023 53 2PY 0.01989 54 2PZ -0.02646 55 3S -0.04107 56 3PX -0.00047 57 3PY -0.18423 58 3PZ 0.04130 59 4XX 0.04332 60 4YY 0.08767 61 4ZZ 0.02827 62 4XY 0.00000 63 4XZ 0.00021 64 4YZ 0.03564 65 5 C 1S 0.28933 66 2S -1.67417 67 2PX 0.07853 68 2PY -0.03852 69 2PZ -0.00033 70 3S -1.82080 71 3PX -0.07828 72 3PY -0.01999 73 3PZ 0.00015 74 4XX 1.26095 75 4YY 1.13197 76 4ZZ 1.07393 77 4XY -0.10789 78 4XZ -0.00077 79 4YZ 0.00056 80 6 H 1S -0.03191 81 2S 0.37402 82 7 H 1S -0.03809 83 2S 0.32743 84 8 H 1S -0.03169 85 2S 0.37373 86 9 C 1S 0.28934 87 2S -1.67419 88 2PX -0.07854 89 2PY -0.03852 90 2PZ 0.00014 91 3S -1.82083 92 3PX 0.07828 93 3PY -0.02000 94 3PZ -0.00011 95 4XX 1.26097 96 4YY 1.13199 97 4ZZ 1.07395 98 4XY 0.10790 99 4XZ -0.00028 100 4YZ -0.00025 101 10 H 1S -0.03190 102 2S 0.37400 103 11 H 1S -0.03809 104 2S 0.32743 105 12 H 1S -0.03171 106 2S 0.37376 107 13 O 1S 0.01350 108 2S -0.00815 109 2PX -0.00023 110 2PY 0.01978 111 2PZ 0.02659 112 3S -0.04275 113 3PX 0.00046 114 3PY -0.18386 115 3PZ -0.04206 116 4XX 0.04384 117 4YY 0.08829 118 4ZZ 0.02856 119 4XY 0.00000 120 4XZ 0.00021 121 4YZ -0.03537 DENSITY MATRIX. 1 2 3 4 5 1 1 O 1S 2.07615 2 2S -0.18198 0.51904 3 2PX 0.00853 -0.00837 0.53521 4 2PY 0.03769 -0.08252 0.03593 0.65981 5 2PZ -0.00007 0.00015 -0.00004 0.00025 0.83240 6 3S -0.24435 0.59428 -0.08840 -0.16553 0.00030 7 3PX 0.00982 -0.01631 0.29816 0.02103 0.00003 8 3PY 0.02461 -0.05656 0.03372 0.43550 0.00024 9 3PZ -0.00004 0.00010 -0.00001 0.00025 0.58661 10 4XX -0.02177 0.01129 0.00192 -0.01190 0.00001 11 4YY -0.01318 -0.00758 0.00585 0.04308 0.00005 12 4ZZ -0.01185 -0.00969 0.00087 -0.01164 -0.00010 13 4XY 0.00282 -0.00609 0.02744 0.00153 0.00000 14 4XZ 0.00000 0.00001 -0.00005 -0.00001 -0.00523 15 4YZ 0.00000 0.00000 -0.00001 -0.00003 0.03880 16 2 S 1S -0.00027 -0.00166 -0.01305 0.01570 -0.00002 17 2S 0.00207 0.00415 0.05867 -0.06764 0.00009 18 2PX 0.00675 -0.01521 0.06170 -0.08860 0.00012 19 2PY -0.00961 0.02034 -0.07396 0.06052 -0.00018 20 2PZ 0.00001 -0.00003 0.00009 -0.00015 -0.02763 21 3S 0.01231 -0.04103 -0.12536 0.17097 -0.00030 22 3PX -0.00667 0.02109 -0.15821 0.23195 -0.00029 23 3PY 0.01575 -0.03707 0.19081 -0.16277 0.00050 24 3PZ 0.00000 0.00003 -0.00022 0.00040 0.07196 25 4S 0.01396 -0.04315 -0.02356 -0.00316 0.00033 26 4PX 0.02312 -0.04980 0.05314 -0.03622 -0.00037 27 4PY -0.00568 0.01500 -0.01374 0.08052 -0.00001 28 4PZ 0.00001 -0.00002 0.00009 0.00000 0.13097 29 5XX -0.00138 0.00353 0.00626 0.07603 0.00000 30 5YY -0.00992 0.02127 -0.04681 -0.01822 -0.00012 31 5ZZ 0.01008 -0.01954 0.04379 -0.06144 0.00013 32 5XY 0.01853 -0.03976 0.07308 -0.06512 0.00025 33 5XZ -0.00003 0.00006 -0.00011 0.00031 0.05470 34 5YZ 0.00003 -0.00007 0.00011 -0.00007 -0.06969 35 3 O 1S -0.00382 0.00818 -0.01895 0.00003 -0.00011 36 2S 0.00818 -0.02129 0.04040 -0.00400 0.00021 37 2PX 0.01895 -0.04040 0.07774 -0.02703 0.00030 38 2PY 0.00003 -0.00400 0.02703 -0.03407 0.00016 39 2PZ 0.00011 -0.00024 0.00042 -0.00013 -0.04789 40 3S 0.01505 -0.02584 0.09488 0.01972 0.00061 41 3PX 0.01008 -0.02133 0.05471 -0.01750 0.00009 42 3PY 0.00290 -0.00628 0.03147 -0.01580 0.00025 43 3PZ 0.00009 -0.00018 0.00036 -0.00008 -0.05174 44 4XX -0.00062 -0.00033 -0.00547 -0.00114 -0.00005 45 4YY -0.00035 -0.00041 0.00193 -0.00143 0.00002 46 4ZZ 0.00000 -0.00060 -0.00136 -0.00091 -0.00002 47 4XY 0.00181 -0.00390 0.00644 0.00261 0.00003 48 4XZ 0.00000 -0.00001 0.00001 0.00000 0.00283 49 4YZ 0.00001 -0.00002 0.00003 0.00000 -0.00467 50 4 O 1S 0.00019 -0.00033 -0.00249 0.00703 0.01049 51 2S -0.00023 -0.00041 0.00649 -0.01849 -0.01541 52 2PX 0.01259 -0.02062 0.04025 -0.09916 -0.03976 53 2PY -0.01420 0.02577 -0.06121 0.07344 0.08307 54 2PZ 0.00022 0.00415 -0.01956 0.06069 0.01447 55 3S -0.00664 0.01834 0.00000 -0.02145 -0.09679 56 3PX 0.00551 -0.00732 0.02475 -0.07550 -0.02375 57 3PY -0.00856 0.01332 -0.04280 0.03970 0.07351 58 3PZ 0.00354 -0.00546 -0.00304 0.03764 0.01273 59 4XX 0.00015 -0.00052 0.00017 0.00223 0.00470 60 4YY 0.00060 -0.00110 0.00054 -0.00029 0.00210 61 4ZZ -0.00081 0.00093 -0.00152 -0.00066 0.00666 62 4XY -0.00031 0.00071 0.00023 0.00148 -0.00170 63 4XZ -0.00087 0.00143 -0.00118 0.00443 0.00275 64 4YZ 0.00054 -0.00109 0.00147 -0.00058 -0.00339 65 5 C 1S 0.00122 -0.00250 0.00657 0.00132 0.00007 66 2S -0.00351 0.00746 -0.02002 -0.00368 -0.00011 67 2PX -0.01136 0.02275 -0.04945 0.00547 -0.00032 68 2PY 0.00263 -0.00416 0.00968 -0.00117 0.00008 69 2PZ 0.00001 -0.00001 0.00009 -0.00002 0.00314 70 3S -0.00165 0.00243 -0.01272 -0.02542 -0.00046 71 3PX -0.00249 0.00393 -0.01568 0.00708 -0.00034 72 3PY 0.00085 -0.00222 0.00819 -0.00342 -0.00001 73 3PZ 0.00002 -0.00003 0.00012 -0.00002 -0.01199 74 4XX -0.00056 0.00093 -0.00022 -0.00083 -0.00001 75 4YY 0.00006 0.00000 -0.00062 0.00062 0.00001 76 4ZZ 0.00022 -0.00037 0.00013 -0.00056 0.00002 77 4XY 0.00047 -0.00117 0.00305 -0.00171 0.00002 78 4XZ 0.00001 -0.00002 0.00003 0.00000 -0.00193 79 4YZ 0.00000 0.00001 -0.00002 0.00001 0.00087 80 6 H 1S 0.00079 -0.00095 -0.00046 0.00046 0.00811 81 2S 0.00274 -0.00504 0.00492 0.01211 0.00969 82 7 H 1S 0.00196 -0.00461 0.01133 -0.00511 0.00004 83 2S 0.00277 -0.00703 0.02028 0.00038 0.00003 84 8 H 1S 0.00082 -0.00102 -0.00038 0.00047 -0.00806 85 2S 0.00280 -0.00518 0.00515 0.01209 -0.00948 86 9 C 1S 0.00364 -0.00598 -0.05295 -0.02747 0.00006 87 2S -0.00367 0.00411 0.10892 0.05140 -0.00016 88 2PX 0.03569 -0.08699 -0.28568 -0.14014 0.00032 89 2PY 0.00785 -0.02292 -0.11693 -0.05646 0.00009 90 2PZ -0.00001 0.00006 0.00026 0.00006 -0.00660 91 3S 0.02373 -0.06538 0.04440 0.07003 -0.00006 92 3PX 0.00160 -0.00393 -0.09295 -0.05574 0.00000 93 3PY 0.00178 -0.00327 -0.02604 0.01093 0.00014 94 3PZ 0.00000 0.00002 0.00006 0.00001 0.02753 95 4XX -0.00532 0.01406 0.01926 0.02344 -0.00006 96 4YY 0.00070 -0.00127 -0.00448 -0.01395 -0.00003 97 4ZZ 0.00268 -0.00619 -0.01363 -0.00934 0.00007 98 4XY -0.00612 0.01486 0.01894 -0.01090 -0.00004 99 4XZ 0.00001 -0.00003 -0.00004 -0.00004 -0.02910 100 4YZ 0.00001 -0.00001 -0.00002 -0.00001 -0.01574 101 10 H 1S 0.00329 -0.01060 -0.02843 -0.03591 0.05850 102 2S -0.00590 0.01219 -0.04026 -0.07586 0.11647 103 11 H 1S 0.01395 -0.03247 -0.02581 0.03028 -0.00002 104 2S 0.01122 -0.02498 -0.03886 0.05049 0.00005 105 12 H 1S 0.00330 -0.01061 -0.02844 -0.03614 -0.05842 106 2S -0.00589 0.01217 -0.04027 -0.07623 -0.11624 107 13 O 1S 0.00020 -0.00034 -0.00248 0.00704 -0.01045 108 2S -0.00023 -0.00040 0.00644 -0.01852 0.01540 109 2PX 0.01257 -0.02053 0.03998 -0.09890 0.03957 110 2PY -0.01418 0.02576 -0.06116 0.07368 -0.08334 111 2PZ -0.00018 -0.00419 0.01962 -0.06113 0.01440 112 3S -0.00669 0.01846 -0.00006 -0.02145 0.09631 113 3PX 0.00552 -0.00731 0.02461 -0.07536 0.02360 114 3PY -0.00853 0.01328 -0.04274 0.03984 -0.07373 115 3PZ -0.00353 0.00547 0.00308 -0.03800 0.01246 116 4XX 0.00015 -0.00052 0.00016 0.00226 -0.00467 117 4YY 0.00060 -0.00111 0.00053 -0.00031 -0.00206 118 4ZZ -0.00080 0.00091 -0.00152 -0.00071 -0.00663 119 4XY -0.00031 0.00071 0.00023 0.00149 0.00172 120 4XZ 0.00088 -0.00144 0.00118 -0.00442 0.00276 121 4YZ -0.00054 0.00109 -0.00145 0.00059 -0.00338 6 7 8 9 10 6 3S 0.76363 7 3PX -0.07902 0.17313 8 3PY -0.09945 0.01652 0.29324 9 3PZ 0.00018 0.00004 0.00022 0.41640 10 4XX 0.01062 0.00111 -0.00804 0.00001 0.00113 11 4YY -0.01686 0.00433 0.02744 0.00004 -0.00064 12 4ZZ -0.01244 0.00170 -0.00812 -0.00007 0.00017 13 4XY -0.00959 0.01520 0.00131 0.00000 -0.00016 14 4XZ 0.00002 -0.00003 -0.00001 -0.00415 0.00000 15 4YZ 0.00001 0.00000 -0.00002 0.02722 0.00000 16 2 S 1S -0.00074 -0.00752 0.01120 -0.00002 -0.00013 17 2S 0.00872 0.03204 -0.04438 0.00005 -0.00050 18 2PX 0.01358 0.03094 -0.05069 0.00008 0.00082 19 2PY 0.00913 -0.03460 0.04125 -0.00012 0.00210 20 2PZ 0.00007 0.00006 -0.00008 -0.01935 -0.00001 21 3S -0.08804 -0.05990 0.09978 -0.00017 0.00118 22 3PX -0.08307 -0.07568 0.11582 -0.00017 -0.00149 23 3PY 0.02156 0.07260 -0.09874 0.00031 -0.00233 24 3PZ -0.00019 -0.00010 0.00019 0.04258 0.00002 25 4S -0.05320 -0.00863 -0.00437 0.00027 -0.00046 26 4PX -0.10963 0.03934 -0.04065 -0.00026 0.00148 27 4PY 0.05602 -0.02694 0.05429 -0.00003 -0.00278 28 4PZ -0.00015 0.00005 -0.00005 0.08701 0.00002 29 5XX 0.00262 0.00292 0.05087 -0.00002 -0.00182 30 5YY 0.04859 -0.03467 -0.01352 -0.00012 0.00035 31 5ZZ -0.04315 0.03343 -0.03899 0.00014 0.00130 32 5XY -0.06818 0.04599 -0.04928 0.00016 0.00142 33 5XZ 0.00015 -0.00007 0.00022 0.04373 -0.00001 34 5YZ -0.00006 0.00006 -0.00006 -0.04613 -0.00001 35 3 O 1S 0.01505 -0.01008 0.00290 -0.00008 -0.00062 36 2S -0.02584 0.02133 -0.00628 0.00016 -0.00033 37 2PX -0.09488 0.05471 -0.03147 0.00023 0.00547 38 2PY 0.01972 0.01750 -0.01580 0.00016 -0.00115 39 2PZ -0.00059 0.00019 -0.00017 -0.05174 0.00005 40 3S -0.05493 0.04671 -0.00264 0.00043 -0.00005 41 3PX -0.04672 0.03216 -0.02031 0.00006 0.00297 42 3PY -0.00264 0.02031 -0.00909 0.00022 -0.00074 43 3PZ -0.00046 0.00016 -0.00012 -0.04939 0.00004 44 4XX -0.00005 -0.00297 -0.00074 -0.00004 0.00012 45 4YY 0.00254 0.00129 0.00034 0.00002 -0.00016 46 4ZZ -0.00090 -0.00029 -0.00013 -0.00002 0.00003 47 4XY -0.00751 0.00432 0.00128 0.00002 0.00025 48 4XZ -0.00002 0.00001 -0.00001 0.00174 0.00000 49 4YZ -0.00003 0.00002 0.00000 -0.00440 0.00000 50 4 O 1S -0.00467 0.00239 0.00258 0.00763 -0.00052 51 2S 0.01314 -0.00655 -0.00724 -0.01019 0.00102 52 2PX -0.10976 0.03887 -0.09691 -0.01458 0.00384 53 2PY 0.10844 -0.06888 0.05065 0.06698 -0.00331 54 2PZ -0.02886 0.00551 0.04159 0.00588 0.00022 55 3S 0.02110 -0.00373 -0.00810 -0.06311 0.00210 56 3PX -0.06002 0.02396 -0.06921 -0.00642 0.00267 57 3PY 0.06808 -0.04703 0.02718 0.05691 -0.00201 58 3PZ -0.02586 0.00723 0.02590 0.00511 -0.00010 59 4XX 0.00008 -0.00015 0.00143 0.00314 -0.00013 60 4YY -0.00479 0.00193 -0.00037 0.00074 0.00011 61 4ZZ 0.00640 -0.00342 -0.00060 0.00486 -0.00013 62 4XY 0.00356 -0.00037 0.00198 -0.00179 -0.00009 63 4XZ 0.00754 -0.00173 0.00507 0.00116 -0.00022 64 4YZ -0.00425 0.00193 -0.00053 -0.00275 0.00013 65 5 C 1S -0.00383 0.00542 0.00133 0.00005 0.00014 66 2S 0.01128 -0.01394 -0.00315 -0.00008 -0.00028 67 2PX 0.06165 -0.03293 0.01198 -0.00025 -0.00376 68 2PY -0.02024 0.00735 -0.00585 0.00007 -0.00001 69 2PZ -0.00009 0.00011 -0.00003 0.00412 0.00000 70 3S -0.00043 -0.00900 -0.02064 -0.00034 0.00064 71 3PX 0.01923 -0.01070 0.00917 -0.00026 -0.00152 72 3PY -0.00506 0.00462 -0.00356 -0.00002 -0.00040 73 3PZ -0.00007 0.00009 -0.00002 -0.00752 0.00000 74 4XX 0.00501 -0.00071 0.00045 -0.00001 -0.00026 75 4YY -0.00044 -0.00044 0.00029 0.00000 0.00010 76 4ZZ -0.00223 0.00038 -0.00088 0.00002 0.00013 77 4XY -0.00213 0.00204 -0.00120 0.00002 0.00024 78 4XZ -0.00005 0.00002 -0.00001 -0.00206 0.00000 79 4YZ 0.00003 -0.00001 0.00001 0.00095 0.00000 80 6 H 1S -0.00901 -0.00009 -0.00237 0.00768 0.00023 81 2S -0.01369 0.00357 0.00687 0.00838 0.00009 82 7 H 1S -0.00817 0.00636 -0.00371 0.00003 0.00135 83 2S -0.00650 0.01106 0.00160 0.00001 0.00073 84 8 H 1S -0.00919 -0.00011 -0.00240 -0.00763 0.00025 85 2S -0.01395 0.00364 0.00682 -0.00821 0.00011 86 9 C 1S 0.01647 -0.02552 -0.01822 0.00004 -0.00509 87 2S -0.03676 0.05431 0.03322 -0.00009 0.00757 88 2PX -0.05660 -0.16289 -0.09134 0.00020 0.00509 89 2PY 0.01525 -0.05798 -0.05634 0.00005 -0.00829 90 2PZ -0.00010 0.00014 0.00000 -0.03355 0.00002 91 3S -0.09626 0.01772 0.04618 -0.00005 0.00441 92 3PX 0.01263 -0.05523 -0.03438 0.00000 0.00310 93 3PY 0.00727 -0.01212 -0.00095 0.00008 -0.00386 94 3PZ -0.00004 0.00003 -0.00001 0.00679 0.00001 95 4XX 0.01073 0.01039 0.01595 -0.00004 -0.00008 96 4YY -0.00041 -0.00272 -0.00901 -0.00002 0.00051 97 4ZZ -0.00387 -0.00715 -0.00715 0.00005 -0.00026 98 4XY 0.01722 0.01060 -0.00725 -0.00003 -0.00001 99 4XZ -0.00004 -0.00003 -0.00003 -0.02097 0.00000 100 4YZ -0.00001 -0.00001 -0.00002 -0.01265 0.00000 101 10 H 1S -0.00730 -0.01567 -0.03054 0.05612 0.00070 102 2S 0.02475 -0.02028 -0.05569 0.09234 0.00027 103 11 H 1S -0.05821 -0.02140 0.02893 -0.00003 0.00774 104 2S -0.04258 -0.02597 0.03929 0.00001 0.00393 105 12 H 1S -0.00738 -0.01568 -0.03077 -0.05604 0.00070 106 2S 0.02470 -0.02030 -0.05600 -0.09216 0.00027 107 13 O 1S -0.00466 0.00242 0.00259 -0.00760 -0.00052 108 2S 0.01311 -0.00661 -0.00727 0.01017 0.00103 109 2PX -0.10986 0.03872 -0.09686 0.01446 0.00384 110 2PY 0.10827 -0.06879 0.05079 -0.06730 -0.00327 111 2PZ 0.02845 -0.00547 -0.04209 0.00568 -0.00019 112 3S 0.02116 -0.00379 -0.00812 0.06275 0.00215 113 3PX -0.06014 0.02387 -0.06920 0.00634 0.00267 114 3PY 0.06794 -0.04695 0.02726 -0.05714 -0.00200 115 3PZ 0.02565 -0.00721 -0.02627 0.00480 0.00013 116 4XX 0.00014 -0.00016 0.00148 -0.00311 -0.00013 117 4YY -0.00480 0.00193 -0.00037 -0.00071 0.00011 118 4ZZ 0.00634 -0.00342 -0.00065 -0.00486 -0.00013 119 4XY 0.00356 -0.00036 0.00200 0.00180 -0.00009 120 4XZ -0.00757 0.00174 -0.00507 0.00117 0.00022 121 4YZ 0.00424 -0.00191 0.00054 -0.00274 -0.00013 11 12 13 14 15 11 4YY 0.00329 12 4ZZ -0.00041 0.00077 13 4XY 0.00024 0.00011 0.00195 14 4XZ 0.00000 0.00000 0.00000 0.00029 15 4YZ 0.00000 0.00000 0.00000 -0.00019 0.00197 16 2 S 1S 0.00111 -0.00116 -0.00176 0.00000 0.00000 17 2S -0.00602 0.00421 0.00875 -0.00001 0.00002 18 2PX -0.00907 0.00200 0.00515 -0.00001 0.00002 19 2PY 0.00262 -0.00131 -0.00507 0.00001 -0.00002 20 2PZ -0.00002 0.00001 0.00001 0.00274 -0.00356 21 3S 0.01645 -0.00556 -0.01880 0.00002 -0.00004 22 3PX 0.02165 -0.00012 -0.01113 0.00003 -0.00003 23 3PY -0.00951 0.00057 0.00998 -0.00001 0.00004 24 3PZ 0.00004 -0.00002 -0.00002 -0.00436 0.00610 25 4S 0.00001 0.00099 -0.00023 0.00000 0.00003 26 4PX 0.00175 0.00380 0.00219 0.00001 -0.00001 27 4PY 0.00299 -0.00519 -0.00019 0.00001 0.00000 28 4PZ 0.00001 -0.00001 0.00001 -0.00266 0.00606 29 5XX 0.00452 -0.00196 0.00067 0.00000 -0.00001 30 5YY -0.00293 -0.00151 -0.00130 0.00001 0.00000 31 5ZZ -0.00226 0.00360 0.00168 -0.00001 0.00002 32 5XY -0.00227 0.00285 0.00387 -0.00001 0.00002 33 5XZ 0.00001 -0.00002 0.00000 -0.00059 0.00426 34 5YZ -0.00001 0.00001 0.00001 0.00127 -0.00311 35 3 O 1S -0.00035 0.00000 -0.00181 0.00000 -0.00001 36 2S -0.00041 -0.00060 0.00390 0.00000 0.00002 37 2PX -0.00193 0.00136 0.00644 0.00001 0.00002 38 2PY -0.00143 -0.00091 -0.00261 0.00000 0.00001 39 2PZ -0.00001 0.00000 0.00004 -0.00283 -0.00467 40 3S 0.00254 -0.00090 0.00751 0.00000 0.00004 41 3PX -0.00129 0.00029 0.00432 0.00001 0.00001 42 3PY 0.00034 -0.00013 -0.00128 0.00000 0.00001 43 3PZ -0.00001 0.00000 0.00003 -0.00174 -0.00440 44 4XX -0.00016 0.00003 -0.00025 0.00000 0.00000 45 4YY -0.00012 -0.00011 -0.00019 0.00000 0.00000 46 4ZZ -0.00011 0.00015 0.00001 0.00000 0.00000 47 4XY 0.00019 -0.00001 0.00035 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 -0.00010 0.00012 49 4YZ 0.00000 0.00000 0.00000 -0.00012 -0.00038 50 4 O 1S 0.00048 -0.00041 0.00039 -0.00057 0.00078 51 2S -0.00153 0.00075 -0.00069 0.00090 -0.00141 52 2PX 0.00089 0.00631 -0.00024 -0.00142 0.00356 53 2PY -0.00066 -0.00709 0.00006 0.00273 0.00086 54 2PZ 0.00334 0.00192 0.00080 -0.00048 0.00017 55 3S -0.00194 0.00206 -0.00065 0.00344 -0.00597 56 3PX -0.00036 0.00406 -0.00029 -0.00109 0.00300 57 3PY -0.00083 -0.00455 -0.00025 0.00144 0.00152 58 3PZ 0.00241 0.00108 0.00056 -0.00082 0.00062 59 4XX 0.00009 -0.00009 0.00014 -0.00008 0.00022 60 4YY 0.00016 0.00024 -0.00006 -0.00032 0.00026 61 4ZZ -0.00014 -0.00048 -0.00021 -0.00007 0.00028 62 4XY -0.00013 -0.00017 0.00010 0.00006 -0.00030 63 4XZ -0.00020 -0.00039 0.00010 0.00008 -0.00018 64 4YZ 0.00023 0.00016 -0.00024 -0.00014 -0.00001 65 5 C 1S 0.00013 0.00014 0.00071 0.00000 0.00000 66 2S -0.00029 -0.00016 -0.00176 0.00000 0.00000 67 2PX 0.00066 -0.00112 -0.00420 0.00000 -0.00002 68 2PY 0.00050 0.00062 0.00167 0.00000 0.00001 69 2PZ 0.00001 0.00001 0.00001 0.00064 0.00053 70 3S -0.00112 0.00041 -0.00162 0.00001 -0.00002 71 3PX 0.00047 -0.00050 -0.00145 0.00000 -0.00002 72 3PY 0.00012 0.00014 0.00067 0.00000 -0.00001 73 3PZ 0.00000 0.00000 0.00001 0.00024 -0.00020 74 4XX -0.00010 -0.00016 -0.00017 0.00000 0.00000 75 4YY -0.00003 0.00000 0.00006 0.00000 0.00000 76 4ZZ -0.00003 0.00008 0.00012 0.00000 0.00000 77 4XY -0.00018 0.00002 0.00014 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 -0.00010 -0.00020 79 4YZ 0.00000 0.00000 0.00000 0.00008 0.00009 80 6 H 1S 0.00012 0.00024 0.00039 0.00046 0.00071 81 2S 0.00068 0.00018 0.00101 0.00077 0.00036 82 7 H 1S -0.00084 -0.00006 0.00026 0.00000 0.00000 83 2S -0.00050 -0.00034 0.00083 0.00000 -0.00001 84 8 H 1S 0.00012 0.00023 0.00040 -0.00045 -0.00070 85 2S 0.00067 0.00018 0.00103 -0.00078 -0.00034 86 9 C 1S -0.00210 0.00174 -0.00538 0.00001 0.00001 87 2S 0.00337 -0.00295 0.00992 -0.00002 -0.00001 88 2PX -0.01208 0.00310 -0.01528 0.00003 0.00003 89 2PY -0.00102 0.00099 0.00474 0.00001 0.00001 90 2PZ 0.00002 -0.00001 0.00001 0.00961 0.00401 91 3S 0.00413 -0.00242 0.00742 -0.00002 -0.00001 92 3PX -0.00534 0.00033 -0.00512 0.00001 0.00001 93 3PY 0.00205 -0.00048 0.00327 0.00000 0.00000 94 3PZ 0.00001 -0.00001 0.00000 0.00406 0.00285 95 4XX 0.00157 -0.00064 0.00042 0.00000 0.00000 96 4YY -0.00100 0.00027 -0.00037 0.00000 0.00000 97 4ZZ -0.00054 0.00026 -0.00010 0.00000 0.00000 98 4XY -0.00054 -0.00002 0.00112 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00032 -0.00131 100 4YZ 0.00000 0.00000 0.00000 0.00061 -0.00045 101 10 H 1S -0.00161 0.00002 0.00354 -0.00521 0.00045 102 2S -0.00419 0.00122 0.00053 -0.00438 0.00310 103 11 H 1S -0.00044 -0.00086 -0.00533 0.00001 0.00000 104 2S 0.00167 -0.00082 -0.00603 0.00001 0.00000 105 12 H 1S -0.00162 0.00002 0.00356 0.00520 -0.00044 106 2S -0.00421 0.00124 0.00054 0.00438 -0.00307 107 13 O 1S 0.00048 -0.00041 0.00039 0.00057 -0.00078 108 2S -0.00153 0.00075 -0.00070 -0.00090 0.00142 109 2PX 0.00092 0.00632 -0.00025 0.00142 -0.00355 110 2PY -0.00065 -0.00708 0.00006 -0.00270 -0.00086 111 2PZ -0.00333 -0.00190 -0.00081 -0.00047 0.00016 112 3S -0.00194 0.00203 -0.00065 -0.00344 0.00593 113 3PX -0.00034 0.00407 -0.00029 0.00110 -0.00299 114 3PY -0.00083 -0.00453 -0.00025 -0.00141 -0.00152 115 3PZ -0.00241 -0.00107 -0.00057 -0.00081 0.00060 116 4XX 0.00009 -0.00009 0.00014 0.00007 -0.00021 117 4YY 0.00016 0.00024 -0.00006 0.00032 -0.00026 118 4ZZ -0.00014 -0.00048 -0.00021 0.00007 -0.00028 119 4XY -0.00013 -0.00017 0.00009 -0.00006 0.00030 120 4XZ 0.00020 0.00039 -0.00010 0.00008 -0.00018 121 4YZ -0.00023 -0.00016 0.00024 -0.00014 -0.00001 16 17 18 19 20 16 2 S 1S 2.15274 17 2S -0.59352 2.31444 18 2PX 0.00000 0.00000 2.05280 19 2PY -0.00147 0.00606 0.00000 2.05132 20 2PZ 0.00000 0.00001 -0.00003 -0.00001 2.06269 21 3S 0.03113 -0.37588 0.00000 -0.01908 -0.00002 22 3PX 0.00000 0.00000 -0.16663 0.00000 0.00007 23 3PY 0.00291 -0.01012 0.00000 -0.15921 0.00003 24 3PZ 0.00000 -0.00001 0.00007 0.00003 -0.18798 25 4S 0.00829 -0.01735 0.00000 0.00289 0.00000 26 4PX 0.00000 0.00000 -0.05716 0.00000 -0.00011 27 4PY 0.00251 -0.00851 0.00000 -0.01983 -0.00001 28 4PZ 0.00000 -0.00002 -0.00008 -0.00001 -0.00724 29 5XX 0.02222 -0.01614 0.00000 0.01993 0.00002 30 5YY 0.02122 -0.01212 0.00000 0.00016 0.00004 31 5ZZ 0.02375 -0.02300 0.00000 -0.01133 -0.00006 32 5XY 0.00000 0.00000 0.00857 0.00000 0.00008 33 5XZ -0.00001 0.00003 0.00001 0.00008 0.00000 34 5YZ 0.00000 0.00002 0.00008 0.00004 -0.02353 35 3 O 1S -0.00027 0.00207 -0.00675 -0.00961 -0.00003 36 2S -0.00166 0.00415 0.01521 0.02034 0.00008 37 2PX 0.01305 -0.05867 0.06170 0.07395 0.00024 38 2PY 0.01570 -0.06764 0.08859 0.06052 0.00035 39 2PZ 0.00006 -0.00025 0.00031 0.00039 -0.02763 40 3S -0.00074 0.00872 -0.01358 0.00913 -0.00004 41 3PX 0.00752 -0.03204 0.03094 0.03460 0.00013 42 3PY 0.01120 -0.04438 0.05069 0.04125 0.00021 43 3PZ 0.00004 -0.00016 0.00020 0.00027 -0.01935 44 4XX -0.00013 -0.00050 -0.00082 0.00210 0.00002 45 4YY 0.00111 -0.00602 0.00907 0.00262 0.00004 46 4ZZ -0.00116 0.00421 -0.00200 -0.00131 -0.00003 47 4XY 0.00176 -0.00875 0.00515 0.00507 0.00003 48 4XZ 0.00001 -0.00003 0.00002 0.00003 -0.00274 49 4YZ 0.00001 -0.00004 0.00005 0.00004 -0.00356 50 4 O 1S -0.00055 0.00471 -0.00004 0.00869 0.01465 51 2S 0.00012 -0.00508 0.00009 -0.02124 -0.03482 52 2PX 0.00007 -0.00033 -0.08008 -0.00026 -0.00051 53 2PY -0.01568 0.06943 -0.00025 -0.00970 0.10188 54 2PZ -0.02570 0.11200 -0.00051 0.10016 0.10858 55 3S -0.00857 0.03592 -0.00006 0.00906 0.01382 56 3PX 0.00003 -0.00017 -0.04537 -0.00014 -0.00026 57 3PY -0.00897 0.03721 -0.00013 -0.01237 0.05517 58 3PZ -0.01343 0.05506 -0.00026 0.05425 0.05016 59 4XX -0.00057 0.00305 -0.00004 0.00072 0.00180 60 4YY 0.00032 -0.00151 0.00001 0.00400 -0.00461 61 4ZZ 0.00207 -0.01041 0.00005 -0.00954 -0.00383 62 4XY 0.00000 0.00003 0.00396 0.00000 0.00003 63 4XZ -0.00001 0.00004 0.00731 0.00003 0.00004 64 4YZ 0.00198 -0.00988 0.00003 -0.00041 -0.00788 65 5 C 1S 0.00043 -0.00217 0.00372 0.00254 0.00001 66 2S -0.00192 0.00792 -0.00956 -0.00352 -0.00001 67 2PX -0.00465 0.01966 -0.01547 -0.02252 -0.00006 68 2PY -0.00259 0.00879 -0.00899 -0.00195 -0.00005 69 2PZ -0.00001 0.00001 -0.00004 -0.00003 0.00533 70 3S 0.00244 -0.00935 -0.01149 -0.00962 -0.00001 71 3PX -0.00052 0.00136 -0.00521 -0.00990 0.00001 72 3PY -0.00020 0.00070 -0.00126 -0.00555 -0.00001 73 3PZ 0.00001 -0.00003 -0.00001 -0.00005 0.00248 74 4XX -0.00015 0.00004 0.00193 -0.00014 0.00000 75 4YY -0.00011 0.00041 -0.00076 -0.00022 -0.00001 76 4ZZ -0.00032 0.00082 -0.00098 0.00050 0.00001 77 4XY 0.00088 -0.00370 0.00437 0.00331 0.00001 78 4XZ 0.00000 -0.00001 0.00002 0.00003 -0.00093 79 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00037 80 6 H 1S -0.00126 0.00478 -0.00676 -0.00167 0.00329 81 2S -0.00272 0.00955 -0.00826 0.00077 0.00524 82 7 H 1S 0.00337 -0.01366 0.01461 0.01226 0.00004 83 2S 0.00424 -0.01722 0.02160 0.01163 0.00006 84 8 H 1S -0.00127 0.00480 -0.00677 -0.00162 -0.00330 85 2S -0.00271 0.00948 -0.00824 0.00075 -0.00524 86 9 C 1S 0.00043 -0.00217 -0.00372 0.00254 0.00000 87 2S -0.00192 0.00792 0.00956 -0.00352 0.00001 88 2PX 0.00465 -0.01966 -0.01547 0.02252 -0.00001 89 2PY -0.00259 0.00879 0.00899 -0.00195 0.00003 90 2PZ 0.00000 0.00000 -0.00003 0.00002 0.00533 91 3S 0.00244 -0.00935 0.01149 -0.00962 0.00000 92 3PX 0.00052 -0.00136 -0.00521 0.00990 0.00002 93 3PY -0.00020 0.00070 0.00126 -0.00555 0.00000 94 3PZ 0.00000 0.00002 -0.00001 0.00003 0.00248 95 4XX -0.00015 0.00004 -0.00193 -0.00014 0.00000 96 4YY -0.00011 0.00041 0.00076 -0.00022 0.00000 97 4ZZ -0.00032 0.00082 0.00098 0.00050 0.00000 98 4XY -0.00088 0.00370 0.00437 -0.00331 0.00001 99 4XZ 0.00000 0.00000 -0.00001 0.00001 0.00093 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00037 101 10 H 1S -0.00126 0.00479 0.00677 -0.00166 -0.00329 102 2S -0.00272 0.00955 0.00827 0.00077 -0.00524 103 11 H 1S 0.00337 -0.01366 -0.01461 0.01226 -0.00002 104 2S 0.00424 -0.01723 -0.02160 0.01163 -0.00004 105 12 H 1S -0.00126 0.00480 0.00676 -0.00163 0.00330 106 2S -0.00271 0.00949 0.00824 0.00074 0.00524 107 13 O 1S -0.00055 0.00471 0.00004 0.00872 -0.01463 108 2S 0.00012 -0.00508 -0.00009 -0.02132 0.03477 109 2PX -0.00007 0.00033 -0.08008 0.00026 -0.00051 110 2PY -0.01573 0.06968 0.00025 -0.00928 -0.10214 111 2PZ 0.02566 -0.11185 -0.00051 -0.10041 0.10815 112 3S -0.00857 0.03592 0.00006 0.00910 -0.01380 113 3PX -0.00003 0.00017 -0.04536 0.00015 -0.00026 114 3PY -0.00900 0.03733 0.00013 -0.01214 -0.05530 115 3PZ 0.01341 -0.05498 -0.00026 -0.05438 0.04993 116 4XX -0.00057 0.00305 0.00004 0.00073 -0.00180 117 4YY 0.00032 -0.00155 -0.00001 0.00399 0.00465 118 4ZZ 0.00207 -0.01037 -0.00005 -0.00955 0.00378 119 4XY 0.00000 -0.00003 0.00397 0.00000 0.00003 120 4XZ -0.00001 0.00004 -0.00730 0.00003 -0.00004 121 4YZ -0.00198 0.00990 0.00003 0.00046 -0.00787 21 22 23 24 25 21 3S 1.26282 22 3PX 0.00000 0.59799 23 3PY 0.04013 0.00000 0.57220 24 3PZ 0.00004 -0.00020 -0.00009 0.64983 25 4S 0.02325 0.00000 -0.01364 -0.00001 0.02803 26 4PX 0.00000 0.09906 0.00000 0.00025 0.00000 27 4PY 0.01897 0.00000 0.04055 0.00003 -0.00406 28 4PZ 0.00003 0.00020 0.00002 0.01029 0.00002 29 5XX -0.02942 0.00000 -0.05572 -0.00006 0.00207 30 5YY -0.04516 0.00000 -0.00185 -0.00012 0.00146 31 5ZZ -0.01886 0.00000 0.03845 0.00016 -0.00442 32 5XY 0.00000 -0.02938 0.00000 -0.00023 0.00000 33 5XZ -0.00013 -0.00002 -0.00022 0.00000 0.00025 34 5YZ -0.00003 -0.00024 -0.00011 0.06454 0.00000 35 3 O 1S 0.01231 0.00667 0.01575 0.00004 0.01396 36 2S -0.04103 -0.02109 -0.03707 -0.00012 -0.04315 37 2PX 0.12536 -0.15821 -0.19081 -0.00060 0.02356 38 2PY 0.17096 -0.23195 -0.16277 -0.00092 -0.00316 39 2PZ 0.00069 -0.00081 -0.00105 0.07196 -0.00032 40 3S -0.08804 0.08307 0.02156 0.00022 -0.05320 41 3PX 0.05990 -0.07569 -0.07260 -0.00024 0.00863 42 3PY 0.09978 -0.11582 -0.09874 -0.00050 -0.00436 43 3PZ 0.00039 -0.00045 -0.00067 0.04258 -0.00026 44 4XX 0.00118 0.00149 -0.00233 -0.00003 -0.00046 45 4YY 0.01645 -0.02165 -0.00951 -0.00009 0.00001 46 4ZZ -0.00556 0.00012 0.00057 0.00004 0.00099 47 4XY 0.01880 -0.01113 -0.00998 -0.00005 0.00023 48 4XZ 0.00007 -0.00006 -0.00005 0.00436 0.00000 49 4YZ 0.00010 -0.00009 -0.00009 0.00610 -0.00003 50 4 O 1S 0.01648 0.00006 -0.01251 -0.02092 0.02309 51 2S -0.04387 -0.00016 0.03361 0.05644 -0.06667 52 2PX 0.00065 0.21182 0.00072 0.00135 0.00067 53 2PY -0.17247 0.00065 0.02687 -0.27188 -0.01170 54 2PZ -0.28688 0.00137 -0.26339 -0.28895 -0.01276 55 3S -0.17583 0.00031 -0.06581 -0.11541 -0.08299 56 3PX 0.00026 0.12262 0.00036 0.00064 0.00051 57 3PY -0.08357 0.00030 0.03435 -0.13174 -0.00588 58 3PZ -0.12829 0.00066 -0.12802 -0.11568 -0.00688 59 4XX -0.00553 0.00008 -0.00051 -0.00165 0.00109 60 4YY 0.00516 -0.00003 -0.00687 0.01370 0.00128 61 4ZZ 0.02738 -0.00012 0.02280 0.01459 0.00047 62 4XY -0.00006 -0.00892 -0.00001 -0.00007 -0.00003 63 4XZ -0.00009 -0.01695 -0.00007 -0.00009 -0.00003 64 4YZ 0.02320 -0.00007 0.00183 0.01947 -0.00029 65 5 C 1S 0.00464 -0.01038 -0.00603 -0.00002 0.00017 66 2S -0.01958 0.02809 0.00946 0.00002 0.00763 67 2PX -0.05075 0.04450 0.06282 0.00017 -0.02535 68 2PY -0.04153 0.02995 0.00937 0.00014 0.01278 69 2PZ -0.00012 0.00013 0.00011 -0.01647 0.00010 70 3S 0.02760 0.02086 0.01879 0.00008 0.01633 71 3PX -0.00033 0.00152 0.02471 0.00001 -0.00819 72 3PY -0.00857 0.00330 0.01155 0.00003 0.00400 73 3PZ 0.00005 0.00002 0.00013 -0.00382 0.00006 74 4XX 0.00190 -0.00771 -0.00020 0.00001 -0.00315 75 4YY -0.00092 0.00222 0.00153 0.00002 0.00059 76 4ZZ -0.00199 0.00171 -0.00148 -0.00002 0.00163 77 4XY 0.01037 -0.01291 -0.00955 -0.00005 0.00220 78 4XZ 0.00004 -0.00005 -0.00007 0.00301 0.00000 79 4YZ 0.00000 0.00001 0.00003 -0.00087 -0.00001 80 6 H 1S -0.01912 0.02161 0.00551 -0.01048 0.00933 81 2S -0.02834 0.01793 0.00162 -0.01480 0.00239 82 7 H 1S 0.04587 -0.04433 -0.03711 -0.00013 0.00679 83 2S 0.05128 -0.06304 -0.03472 -0.00016 0.00268 84 8 H 1S -0.01916 0.02164 0.00536 0.01052 0.00928 85 2S -0.02820 0.01787 0.00168 0.01477 0.00245 86 9 C 1S 0.00464 0.01038 -0.00603 0.00001 0.00017 87 2S -0.01958 -0.02809 0.00946 -0.00001 0.00763 88 2PX 0.05075 0.04450 -0.06282 0.00004 0.02535 89 2PY -0.04153 -0.02995 0.00937 -0.00008 0.01278 90 2PZ 0.00005 0.00008 -0.00007 -0.01647 -0.00007 91 3S 0.02761 -0.02086 0.01879 -0.00004 0.01634 92 3PX 0.00033 0.00152 -0.02471 -0.00004 0.00819 93 3PY -0.00857 -0.00330 0.01155 0.00001 0.00400 94 3PZ -0.00004 0.00002 -0.00008 -0.00382 -0.00005 95 4XX 0.00190 0.00771 -0.00020 0.00000 -0.00315 96 4YY -0.00092 -0.00222 0.00153 -0.00001 0.00059 97 4ZZ -0.00199 -0.00171 -0.00148 0.00000 0.00163 98 4XY -0.01037 -0.01291 0.00955 -0.00002 -0.00220 99 4XZ 0.00002 0.00002 -0.00003 -0.00301 -0.00001 100 4YZ 0.00000 0.00000 -0.00001 -0.00087 0.00000 101 10 H 1S -0.01914 -0.02162 0.00549 0.01048 0.00934 102 2S -0.02834 -0.01794 0.00161 0.01479 0.00240 103 11 H 1S 0.04587 0.04433 -0.03711 0.00006 0.00679 104 2S 0.05128 0.06304 -0.03472 0.00010 0.00268 105 12 H 1S -0.01914 -0.02162 0.00539 -0.01052 0.00927 106 2S -0.02820 -0.01786 0.00169 -0.01478 0.00243 107 13 O 1S 0.01648 -0.00006 -0.01256 0.02090 0.02308 108 2S -0.04388 0.00016 0.03373 -0.05637 -0.06665 109 2PX -0.00066 0.21179 -0.00072 0.00135 -0.00068 110 2PY -0.17311 -0.00066 0.02576 0.27256 -0.01169 111 2PZ 0.28651 0.00137 0.26407 -0.28780 0.01277 112 3S -0.17583 -0.00031 -0.06606 0.11528 -0.08294 113 3PX -0.00026 0.12260 -0.00037 0.00064 -0.00051 114 3PY -0.08386 -0.00030 0.03381 0.13206 -0.00587 115 3PZ 0.12811 0.00066 0.12834 -0.11512 0.00689 116 4XX -0.00553 -0.00008 -0.00051 0.00165 0.00109 117 4YY 0.00525 0.00003 -0.00684 -0.01378 0.00127 118 4ZZ 0.02730 0.00012 0.02282 -0.01447 0.00047 119 4XY 0.00006 -0.00895 0.00001 -0.00007 0.00003 120 4XZ -0.00009 0.01693 -0.00007 0.00009 -0.00003 121 4YZ -0.02326 -0.00007 -0.00194 0.01947 0.00030 26 27 28 29 30 26 4PX 0.09497 27 4PY 0.00000 0.10741 28 4PZ -0.00013 0.00001 0.09494 29 5XX 0.00000 0.02969 0.00002 0.02667 30 5YY 0.00000 0.04055 0.00017 0.00450 0.03273 31 5ZZ 0.00000 -0.07023 -0.00019 -0.02490 -0.03203 32 5XY 0.05448 0.00000 0.00031 0.00000 0.00000 33 5XZ 0.00003 0.00032 0.00000 -0.00001 0.00009 34 5YZ 0.00037 0.00021 -0.06358 0.00004 -0.00002 35 3 O 1S -0.02312 -0.00568 -0.00001 -0.00138 -0.00992 36 2S 0.04980 0.01500 0.00002 0.00353 0.02127 37 2PX 0.05314 0.01374 0.00019 -0.00626 0.04680 38 2PY 0.03622 0.08052 -0.00017 0.07604 -0.01823 39 2PZ -0.00020 -0.00013 0.13097 0.00013 0.00037 40 3S 0.10963 0.05602 0.00023 0.00263 0.04859 41 3PX 0.03934 0.02694 0.00015 -0.00292 0.03467 42 3PY 0.04065 0.05429 -0.00006 0.05087 -0.01352 43 3PZ -0.00009 -0.00007 0.08701 0.00010 0.00028 44 4XX -0.00148 -0.00278 -0.00003 -0.00182 0.00035 45 4YY -0.00175 0.00299 -0.00003 0.00452 -0.00293 46 4ZZ -0.00380 -0.00519 0.00003 -0.00196 -0.00151 47 4XY 0.00219 0.00019 0.00000 -0.00067 0.00130 48 4XZ 0.00000 0.00000 0.00266 0.00000 0.00002 49 4YZ 0.00000 0.00001 0.00606 0.00003 0.00001 50 4 O 1S -0.00007 0.00641 0.01021 0.01138 0.00370 51 2S 0.00014 -0.01501 -0.02514 -0.02540 -0.00718 52 2PX 0.16105 0.00012 0.00002 -0.00063 0.00004 53 2PY 0.00029 0.17426 -0.06539 0.04418 0.08878 54 2PZ 0.00001 -0.04724 0.11473 0.02859 -0.01301 55 3S 0.00033 -0.04763 -0.07376 -0.02325 -0.01446 56 3PX 0.10062 0.00007 0.00001 -0.00045 0.00003 57 3PY 0.00019 0.11333 -0.04269 0.02480 0.05795 58 3PZ -0.00001 -0.02710 0.07789 0.01399 -0.01132 59 4XX 0.00003 0.00253 0.00318 0.00144 0.00106 60 4YY -0.00004 -0.00625 0.00969 -0.00061 -0.00308 61 4ZZ -0.00003 0.01046 -0.00334 -0.00095 0.00394 62 4XY -0.00478 0.00001 -0.00001 0.00003 0.00001 63 4XZ -0.01049 -0.00002 0.00000 0.00004 -0.00001 64 4YZ -0.00002 -0.00583 0.00173 -0.00233 -0.00388 65 5 C 1S -0.00355 0.00023 0.00003 -0.00272 0.00350 66 2S -0.00196 -0.00038 -0.00002 0.00571 -0.00673 67 2PX -0.01178 0.01346 0.00000 0.02257 -0.02413 68 2PY 0.01339 -0.00649 0.00005 -0.00104 0.00672 69 2PZ 0.00026 0.00002 -0.01926 -0.00005 0.00004 70 3S 0.00992 0.00549 -0.00022 0.00251 -0.00256 71 3PX -0.01152 0.00257 -0.00010 0.00722 -0.01158 72 3PY 0.00667 0.00229 -0.00010 0.00339 0.00022 73 3PZ 0.00013 0.00003 -0.00791 -0.00004 0.00001 74 4XX -0.00005 0.00379 0.00003 0.00305 -0.00130 75 4YY -0.00133 -0.00140 0.00002 -0.00183 0.00089 76 4ZZ 0.00042 -0.00152 -0.00004 -0.00107 0.00098 77 4XY -0.00003 0.00138 -0.00002 0.00053 0.00106 78 4XZ -0.00002 -0.00003 0.00468 -0.00001 0.00002 79 4YZ 0.00001 0.00001 -0.00335 0.00000 -0.00001 80 6 H 1S 0.00262 -0.00656 -0.01675 -0.00289 0.00230 81 2S -0.00259 -0.01247 -0.02387 -0.00666 0.00204 82 7 H 1S -0.00207 0.00390 0.00004 -0.00183 0.00390 83 2S -0.00310 0.00983 0.00000 0.00235 0.00325 84 8 H 1S 0.00242 -0.00668 0.01668 -0.00291 0.00238 85 2S -0.00284 -0.01260 0.02392 -0.00683 0.00219 86 9 C 1S 0.00355 0.00023 -0.00002 -0.00272 0.00350 87 2S 0.00196 -0.00038 0.00002 0.00571 -0.00673 88 2PX -0.01178 -0.01346 -0.00003 -0.02257 0.02413 89 2PY -0.01339 -0.00648 -0.00002 -0.00104 0.00673 90 2PZ 0.00021 0.00000 -0.01926 0.00003 -0.00003 91 3S -0.00992 0.00549 0.00019 0.00251 -0.00256 92 3PX -0.01152 -0.00257 -0.00009 -0.00722 0.01158 93 3PY -0.00667 0.00229 0.00009 0.00338 0.00022 94 3PZ 0.00010 0.00000 -0.00791 0.00004 -0.00001 95 4XX 0.00005 0.00379 -0.00001 0.00305 -0.00130 96 4YY 0.00133 -0.00140 -0.00001 -0.00183 0.00089 97 4ZZ -0.00042 -0.00152 0.00001 -0.00107 0.00098 98 4XY -0.00003 -0.00138 -0.00001 -0.00053 -0.00106 99 4XZ 0.00002 -0.00001 -0.00468 0.00000 0.00001 100 4YZ 0.00001 0.00000 -0.00335 0.00000 0.00000 101 10 H 1S -0.00263 -0.00661 0.01673 -0.00290 0.00234 102 2S 0.00260 -0.01253 0.02385 -0.00668 0.00209 103 11 H 1S 0.00207 0.00390 -0.00001 -0.00183 0.00390 104 2S 0.00310 0.00983 0.00003 0.00235 0.00325 105 12 H 1S -0.00241 -0.00664 -0.01671 -0.00290 0.00235 106 2S 0.00283 -0.01254 -0.02394 -0.00682 0.00213 107 13 O 1S 0.00007 0.00644 -0.01019 0.01139 0.00362 108 2S -0.00014 -0.01507 0.02510 -0.02540 -0.00703 109 2PX 0.16122 -0.00012 0.00002 0.00063 -0.00004 110 2PY -0.00029 0.17403 0.06553 0.04425 0.08885 111 2PZ 0.00001 0.04737 0.11498 -0.02850 0.01362 112 3S -0.00033 -0.04780 0.07364 -0.02326 -0.01423 113 3PX 0.10074 -0.00007 0.00001 0.00045 -0.00003 114 3PY -0.00019 0.11318 0.04278 0.02484 0.05800 115 3PZ -0.00001 0.02718 0.07805 -0.01394 0.01169 116 4XX -0.00004 0.00253 -0.00318 0.00144 0.00105 117 4YY 0.00004 -0.00626 -0.00971 -0.00062 -0.00311 118 4ZZ 0.00003 0.01047 0.00337 -0.00094 0.00397 119 4XY -0.00481 -0.00001 -0.00001 -0.00003 -0.00001 120 4XZ 0.01049 -0.00002 0.00000 0.00004 -0.00001 121 4YZ -0.00002 0.00579 0.00171 0.00233 0.00386 31 32 33 34 35 31 5ZZ 0.05699 32 5XY 0.00000 0.04668 33 5XZ -0.00007 0.00001 0.03866 34 5YZ -0.00001 -0.00003 0.00000 0.05241 35 3 O 1S 0.01008 -0.01853 -0.00007 -0.00008 2.07615 36 2S -0.01954 0.03976 0.00015 0.00018 -0.18198 37 2PX -0.04379 0.07309 0.00025 0.00032 -0.00853 38 2PY -0.06144 0.06512 0.00057 0.00034 0.03769 39 2PZ -0.00052 0.00051 -0.05470 -0.06969 0.00018 40 3S -0.04315 0.06818 0.00031 0.00031 -0.24435 41 3PX -0.03343 0.04599 0.00014 0.00021 -0.00982 42 3PY -0.03899 0.04928 0.00043 0.00023 0.02461 43 3PZ -0.00039 0.00036 -0.04372 -0.04613 0.00012 44 4XX 0.00130 -0.00142 -0.00001 0.00001 -0.02177 45 4YY -0.00226 0.00227 0.00004 0.00002 -0.01318 46 4ZZ 0.00360 -0.00285 -0.00004 -0.00004 -0.01185 47 4XY -0.00168 0.00387 0.00001 0.00002 -0.00282 48 4XZ -0.00002 0.00002 -0.00059 -0.00127 0.00000 49 4YZ -0.00004 0.00004 -0.00426 -0.00311 0.00000 50 4 O 1S -0.01649 0.00005 0.00009 -0.01969 0.00020 51 2S 0.03433 -0.00011 -0.00017 0.04117 -0.00023 52 2PX 0.00048 0.08448 0.10762 0.00053 -0.01257 53 2PY -0.11855 -0.00006 0.00049 0.02847 -0.01417 54 2PZ 0.01128 0.00054 0.00034 -0.11131 0.00015 55 3S 0.05110 -0.00016 -0.00034 0.05736 -0.00670 56 3PX 0.00037 0.05441 0.08214 0.00032 -0.00552 57 3PY -0.07604 -0.00005 0.00032 0.02452 -0.00853 58 3PZ 0.00941 0.00033 0.00027 -0.06684 0.00351 59 4XX -0.00205 0.00003 0.00005 -0.00245 0.00015 60 4YY 0.00342 0.00002 0.00000 -0.00593 0.00060 61 4ZZ -0.00538 -0.00003 -0.00001 0.00429 -0.00079 62 4XY -0.00003 -0.00203 -0.00458 -0.00001 0.00031 63 4XZ -0.00002 -0.00493 -0.00621 -0.00003 0.00088 64 4YZ 0.00446 -0.00001 -0.00003 0.00055 0.00054 65 5 C 1S -0.00124 0.00246 0.00001 0.00001 0.00364 66 2S 0.00244 -0.00650 0.00002 -0.00005 -0.00367 67 2PX 0.00539 -0.02106 -0.00007 -0.00015 -0.03569 68 2PY -0.00040 0.00624 0.00002 0.00002 0.00785 69 2PZ 0.00001 0.00005 0.00790 0.00735 0.00006 70 3S -0.00208 0.00413 -0.00007 0.00017 0.02373 71 3PX 0.00442 -0.01048 -0.00015 -0.00001 -0.00160 72 3PY -0.00192 0.00468 -0.00014 0.00009 0.00178 73 3PZ 0.00002 0.00003 0.00642 0.00360 0.00001 74 4XX -0.00178 0.00090 0.00000 -0.00001 -0.00532 75 4YY 0.00081 -0.00130 -0.00001 -0.00002 0.00070 76 4ZZ 0.00031 0.00018 0.00002 0.00002 0.00268 77 4XY -0.00214 0.00247 0.00002 0.00002 0.00612 78 4XZ -0.00001 0.00002 -0.00239 -0.00237 0.00004 79 4YZ 0.00001 -0.00002 0.00084 0.00173 -0.00002 80 6 H 1S 0.00248 -0.00105 0.00690 0.00736 0.00329 81 2S 0.00677 -0.00443 -0.00140 0.01165 -0.00589 82 7 H 1S -0.00600 0.00709 0.00001 0.00002 0.01395 83 2S -0.00930 0.00933 -0.00009 0.00006 0.01122 84 8 H 1S 0.00243 -0.00101 -0.00686 -0.00734 0.00329 85 2S 0.00678 -0.00438 0.00146 -0.01175 -0.00589 86 9 C 1S -0.00124 -0.00246 0.00000 0.00000 0.00122 87 2S 0.00244 0.00650 0.00003 0.00002 -0.00351 88 2PX -0.00539 -0.02106 0.00001 -0.00006 0.01136 89 2PY -0.00040 -0.00624 0.00002 -0.00002 0.00263 90 2PZ 0.00000 0.00003 -0.00790 0.00735 0.00000 91 3S -0.00208 -0.00413 -0.00005 -0.00014 -0.00165 92 3PX -0.00442 -0.01048 0.00009 0.00002 0.00249 93 3PY -0.00192 -0.00468 -0.00009 -0.00008 0.00085 94 3PZ -0.00002 0.00002 -0.00642 0.00360 -0.00001 95 4XX -0.00178 -0.00090 0.00000 0.00001 -0.00056 96 4YY 0.00081 0.00130 0.00000 0.00001 0.00006 97 4ZZ 0.00031 -0.00018 0.00001 -0.00001 0.00022 98 4XY 0.00214 0.00247 0.00000 0.00001 -0.00047 99 4XZ 0.00000 -0.00001 -0.00239 0.00237 0.00001 100 4YZ 0.00000 -0.00001 -0.00084 0.00173 0.00000 101 10 H 1S 0.00246 0.00104 0.00689 -0.00736 0.00079 102 2S 0.00673 0.00444 -0.00141 -0.01167 0.00275 103 11 H 1S -0.00600 -0.00709 0.00000 0.00000 0.00196 104 2S -0.00930 -0.00933 -0.00006 -0.00003 0.00277 105 12 H 1S 0.00245 0.00103 -0.00687 0.00734 0.00082 106 2S 0.00682 0.00437 0.00145 0.01174 0.00279 107 13 O 1S -0.01641 -0.00005 0.00009 0.01974 0.00019 108 2S 0.03418 0.00011 -0.00017 -0.04128 -0.00023 109 2PX -0.00048 0.08471 -0.10744 0.00053 -0.01259 110 2PY -0.11863 0.00006 0.00049 -0.02772 -0.01421 111 2PZ -0.01195 0.00054 -0.00034 -0.11131 -0.00025 112 3S 0.05089 0.00016 -0.00034 -0.05752 -0.00663 113 3PX -0.00037 0.05458 -0.08201 0.00032 -0.00551 114 3PY -0.07611 0.00005 0.00032 -0.02405 -0.00856 115 3PZ -0.00982 0.00033 -0.00027 -0.06684 -0.00356 116 4XX -0.00204 -0.00003 0.00005 0.00245 0.00015 117 4YY 0.00346 -0.00002 0.00000 0.00591 0.00060 118 4ZZ -0.00541 0.00003 -0.00001 -0.00426 -0.00081 119 4XY 0.00003 -0.00205 0.00459 -0.00001 0.00031 120 4XZ -0.00002 0.00494 -0.00619 0.00003 -0.00087 121 4YZ -0.00443 -0.00001 0.00003 0.00059 -0.00054 36 37 38 39 40 36 2S 0.51904 37 2PX 0.00837 0.53521 38 2PY -0.08252 -0.03593 0.65982 39 2PZ -0.00040 0.00009 -0.00073 0.83239 40 3S 0.59428 0.08840 -0.16553 -0.00084 0.76363 41 3PX 0.01631 0.29816 -0.02103 0.00019 0.07902 42 3PY -0.05656 -0.03372 0.43550 -0.00065 -0.09945 43 3PZ -0.00028 0.00012 -0.00067 0.58661 -0.00052 44 4XX 0.01129 -0.00192 -0.01190 -0.00004 0.01062 45 4YY -0.00758 -0.00585 0.04308 -0.00012 -0.01686 46 4ZZ -0.00969 -0.00087 -0.01164 0.00026 -0.01244 47 4XY 0.00609 0.02744 -0.00153 -0.00001 0.00959 48 4XZ 0.00001 0.00014 -0.00003 0.00523 0.00003 49 4YZ 0.00001 -0.00001 0.00011 0.03880 -0.00003 50 4 O 1S -0.00034 0.00248 0.00701 0.01046 -0.00466 51 2S -0.00040 -0.00645 -0.01849 -0.01543 0.01312 52 2PX 0.02052 0.03998 0.09882 0.03978 0.10985 53 2PY 0.02573 0.06114 0.07335 0.08347 0.10829 54 2PZ 0.00425 0.01976 0.06125 0.01471 -0.02822 55 3S 0.01849 0.00001 -0.02120 -0.09635 0.02118 56 3PX 0.00731 0.02461 0.07531 0.02374 0.06013 57 3PY 0.01327 0.04276 0.03958 0.07380 0.06796 58 3PZ -0.00544 0.00318 0.03805 0.01269 -0.02550 59 4XX -0.00052 -0.00015 0.00225 0.00468 0.00014 60 4YY -0.00110 -0.00053 -0.00031 0.00207 -0.00479 61 4ZZ 0.00091 0.00152 -0.00073 0.00662 0.00632 62 4XY -0.00071 0.00023 -0.00148 0.00172 -0.00355 63 4XZ -0.00144 -0.00118 -0.00442 -0.00276 -0.00757 64 4YZ -0.00110 -0.00146 -0.00059 -0.00339 -0.00426 65 5 C 1S -0.00598 0.05295 -0.02747 -0.00018 0.01647 66 2S 0.00411 -0.10892 0.05140 0.00040 -0.03676 67 2PX 0.08699 -0.28568 0.14013 0.00095 0.05660 68 2PY -0.02292 0.11693 -0.05646 -0.00033 0.01525 69 2PZ -0.00019 0.00082 -0.00031 -0.00660 0.00012 70 3S -0.06538 -0.04440 0.07003 0.00029 -0.09626 71 3PX 0.00393 -0.09295 0.05574 0.00024 -0.01263 72 3PY -0.00327 0.02604 0.01093 -0.00024 0.00727 73 3PZ -0.00003 0.00023 -0.00010 0.02753 0.00008 74 4XX 0.01406 -0.01926 0.02344 0.00018 0.01073 75 4YY -0.00127 0.00448 -0.01395 0.00007 -0.00041 76 4ZZ -0.00619 0.01363 -0.00934 -0.00023 -0.00387 77 4XY -0.01486 0.01894 0.01090 -0.00012 -0.01722 78 4XZ -0.00009 0.00015 -0.00013 0.02910 -0.00010 79 4YZ 0.00004 -0.00008 0.00004 -0.01574 0.00004 80 6 H 1S -0.01061 0.02838 -0.03572 -0.05864 -0.00730 81 2S 0.01218 0.04017 -0.07549 -0.11673 0.02474 82 7 H 1S -0.03247 0.02581 0.03028 0.00012 -0.05821 83 2S -0.02498 0.03886 0.05049 0.00009 -0.04258 84 8 H 1S -0.01060 0.02849 -0.03634 0.05828 -0.00738 85 2S 0.01218 0.04036 -0.07661 0.11598 0.02471 86 9 C 1S -0.00250 -0.00657 0.00132 -0.00006 -0.00383 87 2S 0.00746 0.02002 -0.00369 0.00012 0.01128 88 2PX -0.02275 -0.04945 -0.00547 -0.00035 -0.06165 89 2PY -0.00416 -0.00968 -0.00117 -0.00009 -0.02025 90 2PZ -0.00001 0.00003 0.00000 0.00314 -0.00001 91 3S 0.00243 0.01272 -0.02542 0.00037 -0.00043 92 3PX -0.00393 -0.01568 -0.00708 -0.00029 -0.01923 93 3PY -0.00222 -0.00819 -0.00342 -0.00001 -0.00506 94 3PZ 0.00002 0.00007 0.00003 -0.01199 0.00004 95 4XX 0.00093 0.00022 -0.00083 0.00000 0.00501 96 4YY 0.00000 0.00062 0.00062 -0.00001 -0.00044 97 4ZZ -0.00037 -0.00013 -0.00056 -0.00001 -0.00223 98 4XY 0.00117 0.00305 0.00171 0.00002 0.00213 99 4XZ -0.00001 -0.00002 0.00000 0.00193 -0.00003 100 4YZ -0.00001 -0.00001 0.00000 0.00087 -0.00002 101 10 H 1S -0.00096 0.00045 0.00048 -0.00810 -0.00902 102 2S -0.00506 -0.00494 0.01213 -0.00965 -0.01371 103 11 H 1S -0.00461 -0.01133 -0.00511 -0.00007 -0.00817 104 2S -0.00703 -0.02028 0.00038 -0.00009 -0.00650 105 12 H 1S -0.00102 0.00040 0.00045 0.00807 -0.00918 106 2S -0.00516 -0.00512 0.01206 0.00952 -0.01393 107 13 O 1S -0.00033 0.00249 0.00705 -0.01048 -0.00467 108 2S -0.00041 -0.00648 -0.01852 0.01538 0.01313 109 2PX 0.02063 0.04024 0.09925 -0.03956 0.10977 110 2PY 0.02580 0.06122 0.07377 -0.08293 0.10842 111 2PZ -0.00410 -0.01943 -0.06056 0.01416 0.02910 112 3S 0.01832 0.00005 -0.02169 0.09676 0.02107 113 3PX 0.00733 0.02475 0.07555 -0.02361 0.06002 114 3PY 0.01332 0.04278 0.03995 -0.07344 0.06806 115 3PZ 0.00549 -0.00295 -0.03758 0.01250 0.02601 116 4XX -0.00052 -0.00017 0.00224 -0.00470 0.00008 117 4YY -0.00110 -0.00055 -0.00029 -0.00209 -0.00481 118 4ZZ 0.00093 0.00152 -0.00064 -0.00668 0.00642 119 4XY -0.00071 0.00022 -0.00148 -0.00170 -0.00357 120 4XZ 0.00143 0.00118 0.00444 -0.00275 0.00753 121 4YZ 0.00109 0.00146 0.00059 -0.00337 0.00422 41 42 43 44 45 41 3PX 0.17313 42 3PY -0.01652 0.29324 43 3PZ 0.00019 -0.00057 0.41639 44 4XX -0.00111 -0.00804 -0.00002 0.00113 45 4YY -0.00433 0.02744 -0.00010 -0.00064 0.00329 46 4ZZ -0.00170 -0.00812 0.00018 0.00017 -0.00041 47 4XY 0.01520 -0.00131 -0.00001 0.00016 -0.00024 48 4XZ 0.00008 -0.00002 0.00415 0.00000 0.00000 49 4YZ 0.00000 0.00006 0.02722 0.00000 0.00000 50 4 O 1S -0.00242 0.00258 0.00760 -0.00052 0.00047 51 2S 0.00661 -0.00725 -0.01018 0.00103 -0.00152 52 2PX 0.03871 0.09685 0.01466 -0.00384 -0.00091 53 2PY 0.06883 0.05053 0.06740 -0.00327 -0.00066 54 2PZ -0.00533 0.04220 0.00592 0.00018 0.00333 55 3S 0.00377 -0.00796 -0.06276 0.00215 -0.00191 56 3PX 0.02386 0.06921 0.00647 -0.00267 0.00035 57 3PY 0.04700 0.02706 0.05720 -0.00199 -0.00084 58 3PZ -0.00711 0.02632 0.00498 -0.00013 0.00241 59 4XX 0.00016 0.00147 0.00312 -0.00013 0.00009 60 4YY -0.00193 -0.00037 0.00072 0.00011 0.00016 61 4ZZ 0.00341 -0.00066 0.00485 -0.00013 -0.00014 62 4XY -0.00035 -0.00199 0.00180 0.00009 0.00013 63 4XZ -0.00174 -0.00507 -0.00117 0.00022 0.00020 64 4YZ -0.00193 -0.00053 -0.00276 0.00013 0.00023 65 5 C 1S 0.02552 -0.01822 -0.00011 -0.00509 -0.00210 66 2S -0.05431 0.03322 0.00023 0.00757 0.00337 67 2PX -0.16289 0.09134 0.00056 -0.00509 0.01208 68 2PY 0.05798 -0.05634 -0.00016 -0.00829 -0.00102 69 2PZ 0.00041 -0.00013 -0.03355 -0.00006 -0.00005 70 3S -0.01772 0.04618 0.00019 0.00441 0.00413 71 3PX -0.05523 0.03438 0.00014 -0.00310 0.00534 72 3PY 0.01212 -0.00095 -0.00012 -0.00386 0.00205 73 3PZ 0.00012 -0.00004 0.00679 -0.00002 -0.00002 74 4XX -0.01039 0.01595 0.00012 -0.00008 0.00157 75 4YY 0.00272 -0.00902 0.00007 0.00051 -0.00100 76 4ZZ 0.00715 -0.00715 -0.00018 -0.00026 -0.00054 77 4XY 0.01060 0.00725 -0.00009 0.00001 0.00054 78 4XZ 0.00009 -0.00010 0.02097 0.00000 -0.00001 79 4YZ -0.00005 0.00004 -0.01265 0.00000 0.00000 80 6 H 1S 0.01563 -0.03035 -0.05623 0.00069 -0.00161 81 2S 0.02021 -0.05539 -0.09253 0.00026 -0.00417 82 7 H 1S 0.02140 0.02893 0.00013 0.00774 -0.00044 83 2S 0.02597 0.03929 0.00012 0.00393 0.00167 84 8 H 1S 0.01572 -0.03096 0.05592 0.00071 -0.00162 85 2S 0.02037 -0.05629 0.09197 0.00028 -0.00423 86 9 C 1S -0.00542 0.00133 -0.00005 0.00014 0.00013 87 2S 0.01395 -0.00315 0.00009 -0.00028 -0.00029 88 2PX -0.03293 -0.01197 -0.00029 0.00376 -0.00066 89 2PY -0.00736 -0.00585 -0.00009 -0.00001 0.00050 90 2PZ 0.00007 -0.00001 0.00412 0.00001 -0.00001 91 3S 0.00900 -0.02064 0.00027 0.00064 -0.00112 92 3PX -0.01070 -0.00917 -0.00023 0.00152 -0.00047 93 3PY -0.00462 -0.00356 -0.00001 -0.00040 0.00012 94 3PZ 0.00006 0.00002 -0.00752 0.00000 0.00000 95 4XX 0.00071 0.00045 0.00001 -0.00026 -0.00010 96 4YY 0.00044 0.00029 0.00000 0.00010 -0.00003 97 4ZZ -0.00038 -0.00088 -0.00001 0.00013 -0.00003 98 4XY 0.00204 0.00120 0.00002 -0.00024 0.00018 99 4XZ -0.00001 -0.00001 0.00207 0.00000 0.00000 100 4YZ 0.00000 -0.00001 0.00095 0.00000 0.00000 101 10 H 1S 0.00009 -0.00235 -0.00767 0.00023 0.00012 102 2S -0.00358 0.00688 -0.00836 0.00009 0.00068 103 11 H 1S -0.00636 -0.00371 -0.00005 0.00135 -0.00084 104 2S -0.01106 0.00160 -0.00006 0.00073 -0.00050 105 12 H 1S 0.00011 -0.00242 0.00763 0.00025 0.00011 106 2S -0.00362 0.00681 0.00824 0.00011 0.00067 107 13 O 1S -0.00238 0.00260 -0.00763 -0.00052 0.00048 108 2S 0.00654 -0.00726 0.01018 0.00102 -0.00153 109 2PX 0.03888 0.09692 -0.01438 -0.00384 -0.00090 110 2PY 0.06884 0.05091 -0.06688 -0.00331 -0.00064 111 2PZ 0.00566 -0.04149 0.00565 -0.00023 -0.00334 112 3S 0.00375 -0.00826 0.06310 0.00210 -0.00197 113 3PX 0.02398 0.06920 -0.00630 -0.00267 0.00035 114 3PY 0.04698 0.02738 -0.05686 -0.00202 -0.00082 115 3PZ 0.00733 -0.02584 0.00493 0.00010 -0.00242 116 4XX 0.00015 0.00144 -0.00314 -0.00013 0.00009 117 4YY -0.00194 -0.00037 -0.00073 0.00011 0.00016 118 4ZZ 0.00343 -0.00058 -0.00487 -0.00013 -0.00014 119 4XY -0.00037 -0.00198 -0.00179 0.00009 0.00013 120 4XZ 0.00173 0.00507 -0.00115 -0.00022 -0.00020 121 4YZ 0.00192 0.00053 -0.00274 -0.00013 -0.00023 46 47 48 49 50 46 4ZZ 0.00077 47 4XY -0.00011 0.00195 48 4XZ 0.00000 0.00001 0.00029 49 4YZ 0.00001 0.00000 0.00019 0.00197 50 4 O 1S -0.00041 -0.00039 0.00057 0.00078 2.07976 51 2S 0.00074 0.00070 -0.00090 -0.00142 -0.18711 52 2PX -0.00633 -0.00025 -0.00142 -0.00353 0.00010 53 2PY -0.00707 -0.00005 -0.00270 0.00088 -0.02053 54 2PZ 0.00189 -0.00081 0.00047 0.00017 -0.03414 55 3S 0.00200 0.00066 -0.00344 -0.00594 -0.25297 56 3PX -0.00408 -0.00029 -0.00110 -0.00298 0.00008 57 3PY -0.00452 0.00025 -0.00141 0.00153 -0.01467 58 3PZ 0.00107 -0.00057 0.00081 0.00061 -0.02487 59 4XX -0.00009 -0.00014 0.00007 0.00021 -0.01278 60 4YY 0.00024 0.00006 0.00032 0.00026 -0.01269 61 4ZZ -0.00047 0.00021 0.00008 0.00028 -0.01427 62 4XY 0.00017 0.00009 0.00006 0.00030 0.00000 63 4XZ 0.00039 0.00010 0.00008 0.00018 0.00000 64 4YZ 0.00016 0.00024 0.00014 -0.00001 -0.00162 65 5 C 1S 0.00174 0.00538 0.00003 -0.00003 -0.00055 66 2S -0.00295 -0.00992 -0.00006 0.00004 0.00079 67 2PX -0.00310 -0.01528 -0.00008 0.00010 0.00020 68 2PY 0.00099 -0.00474 0.00003 -0.00003 0.00125 69 2PZ 0.00005 0.00004 -0.00961 0.00401 0.00093 70 3S -0.00242 -0.00742 -0.00005 0.00004 0.00412 71 3PX -0.00033 -0.00512 -0.00003 0.00003 -0.00233 72 3PY -0.00048 -0.00327 0.00000 0.00000 0.00204 73 3PZ 0.00003 0.00001 -0.00406 0.00285 0.00097 74 4XX -0.00064 -0.00042 0.00000 0.00001 -0.00015 75 4YY 0.00027 0.00037 0.00001 0.00000 -0.00012 76 4ZZ 0.00026 0.00010 0.00000 -0.00001 -0.00003 77 4XY 0.00002 0.00112 0.00000 0.00000 0.00030 78 4XZ 0.00001 0.00001 0.00032 0.00131 0.00013 79 4YZ 0.00000 0.00000 -0.00061 -0.00045 -0.00015 80 6 H 1S 0.00002 -0.00353 -0.00522 -0.00045 0.00090 81 2S 0.00121 -0.00052 -0.00438 -0.00311 -0.00676 82 7 H 1S -0.00086 0.00533 0.00002 0.00000 0.00001 83 2S -0.00082 0.00603 0.00003 0.00001 -0.00020 84 8 H 1S 0.00002 -0.00358 0.00519 0.00044 0.00053 85 2S 0.00125 -0.00056 0.00438 0.00306 -0.00060 86 9 C 1S 0.00014 -0.00071 0.00000 0.00000 -0.00054 87 2S -0.00016 0.00176 0.00001 0.00000 0.00077 88 2PX 0.00112 -0.00420 -0.00001 -0.00002 -0.00019 89 2PY 0.00062 -0.00167 -0.00001 -0.00001 0.00122 90 2PZ 0.00000 0.00000 -0.00064 0.00053 0.00088 91 3S 0.00041 0.00162 0.00001 0.00001 0.00413 92 3PX 0.00050 -0.00145 -0.00001 -0.00002 0.00228 93 3PY 0.00014 -0.00067 0.00000 0.00000 0.00206 94 3PZ 0.00000 0.00000 -0.00024 -0.00020 0.00092 95 4XX -0.00016 0.00017 0.00000 0.00000 -0.00014 96 4YY 0.00000 -0.00006 0.00000 0.00000 -0.00012 97 4ZZ 0.00008 -0.00012 0.00000 0.00000 -0.00003 98 4XY -0.00002 0.00014 0.00000 0.00000 -0.00030 99 4XZ 0.00000 0.00000 -0.00010 0.00020 -0.00014 100 4YZ 0.00000 0.00000 -0.00009 0.00009 -0.00015 101 10 H 1S 0.00024 -0.00039 0.00046 -0.00071 0.00054 102 2S 0.00018 -0.00102 0.00077 -0.00035 -0.00059 103 11 H 1S -0.00006 -0.00026 0.00000 0.00000 0.00002 104 2S -0.00034 -0.00083 0.00000 0.00000 -0.00016 105 12 H 1S 0.00024 -0.00040 -0.00045 0.00071 0.00087 106 2S 0.00018 -0.00103 -0.00078 0.00034 -0.00673 107 13 O 1S -0.00042 -0.00039 -0.00057 -0.00078 0.00064 108 2S 0.00075 0.00068 0.00091 0.00141 -0.00084 109 2PX -0.00630 -0.00024 0.00142 0.00358 -0.00005 110 2PY -0.00710 -0.00007 0.00273 -0.00084 0.01216 111 2PZ -0.00194 0.00080 0.00049 0.00016 0.01347 112 3S 0.00208 0.00064 0.00344 0.00596 -0.01051 113 3PX -0.00405 -0.00029 0.00109 0.00301 -0.00001 114 3PY -0.00455 0.00024 0.00144 -0.00151 0.01102 115 3PZ -0.00109 0.00056 0.00083 0.00062 0.00474 116 4XX -0.00009 -0.00014 -0.00008 -0.00022 0.00038 117 4YY 0.00024 0.00006 -0.00032 -0.00026 -0.00089 118 4ZZ -0.00048 0.00021 -0.00007 -0.00028 0.00085 119 4XY 0.00017 0.00010 -0.00006 -0.00030 0.00000 120 4XZ -0.00038 -0.00010 0.00008 0.00018 0.00000 121 4YZ -0.00016 -0.00024 0.00014 -0.00001 0.00071 51 52 53 54 55 51 2S 0.52352 52 2PX -0.00013 0.70200 53 2PY 0.04185 0.00023 0.69063 54 2PZ 0.07219 0.00030 -0.08777 0.58901 55 3S 0.60491 -0.00074 0.12246 0.19137 0.80529 56 3PX -0.00011 0.49285 0.00025 0.00046 -0.00046 57 3PY 0.03042 0.00032 0.44270 -0.10291 0.06513 58 3PZ 0.05390 0.00053 -0.10264 0.32819 0.09801 59 4XX -0.00753 0.00020 0.00343 0.00401 -0.00950 60 4YY -0.00739 -0.00001 -0.03613 0.01575 -0.01424 61 4ZZ -0.00405 -0.00008 0.01896 -0.03833 -0.01546 62 4XY -0.00001 -0.02435 0.00007 -0.00005 0.00002 63 4XZ -0.00002 -0.04309 -0.00004 0.00001 0.00003 64 4YZ 0.00369 -0.00006 -0.03051 -0.00567 -0.00267 65 5 C 1S 0.00143 -0.00683 0.00178 -0.00149 0.00122 66 2S -0.00170 0.01438 -0.00249 0.00599 -0.00466 67 2PX -0.00080 0.00115 -0.01355 0.00387 -0.00012 68 2PY -0.00179 0.01417 -0.00238 -0.00210 -0.00590 69 2PZ -0.00520 0.02404 0.00209 -0.00506 0.01020 70 3S -0.00610 0.03860 0.00584 -0.01286 -0.01945 71 3PX 0.00588 -0.01240 -0.01123 -0.00025 0.00529 72 3PY -0.00293 0.00929 0.00081 -0.00429 -0.00737 73 3PZ -0.00336 0.03262 0.00673 -0.00836 0.00201 74 4XX 0.00016 0.00045 0.00269 0.00119 0.00049 75 4YY 0.00019 -0.00309 -0.00052 -0.00140 0.00008 76 4ZZ 0.00002 0.00000 -0.00057 0.00015 0.00006 77 4XY -0.00065 0.00016 0.00309 0.00139 -0.00101 78 4XZ 0.00002 -0.00023 0.00297 0.00037 -0.00296 79 4YZ 0.00006 -0.00151 -0.00248 -0.00079 0.00199 80 6 H 1S -0.00329 0.00985 -0.01208 -0.00314 0.00598 81 2S 0.01234 -0.05241 -0.02477 0.00391 0.03296 82 7 H 1S -0.00039 -0.00030 0.01300 0.00467 -0.00035 83 2S 0.00048 -0.00682 0.01698 0.00347 -0.00013 84 8 H 1S 0.00120 -0.00217 0.00357 0.00080 -0.01284 85 2S 0.00342 0.02527 0.00247 0.00360 -0.00924 86 9 C 1S 0.00140 0.00677 0.00186 -0.00149 0.00124 87 2S -0.00163 -0.01402 -0.00263 0.00589 -0.00467 88 2PX 0.00075 0.00097 0.01380 -0.00384 0.00010 89 2PY -0.00172 -0.01405 -0.00233 -0.00216 -0.00581 90 2PZ -0.00509 -0.02392 0.00194 -0.00506 0.01037 91 3S -0.00605 -0.03872 0.00537 -0.01237 -0.01964 92 3PX -0.00581 -0.01187 0.01135 0.00009 -0.00512 93 3PY -0.00294 -0.01022 0.00055 -0.00401 -0.00749 94 3PZ -0.00326 -0.03250 0.00668 -0.00837 0.00221 95 4XX 0.00015 -0.00046 0.00269 0.00118 0.00051 96 4YY 0.00018 0.00312 -0.00053 -0.00140 0.00010 97 4ZZ 0.00002 0.00003 -0.00052 0.00015 0.00003 98 4XY 0.00066 0.00022 -0.00312 -0.00139 0.00102 99 4XZ -0.00001 -0.00020 -0.00298 -0.00036 0.00299 100 4YZ 0.00006 0.00150 -0.00248 -0.00077 0.00200 101 10 H 1S 0.00120 0.00230 0.00367 0.00078 -0.01294 102 2S 0.00336 -0.02508 0.00277 0.00329 -0.00922 103 11 H 1S -0.00043 0.00008 0.01303 0.00465 -0.00036 104 2S 0.00040 0.00590 0.01692 0.00361 -0.00020 105 12 H 1S -0.00320 -0.00968 -0.01213 -0.00318 0.00604 106 2S 0.01232 0.05276 -0.02454 0.00370 0.03286 107 13 O 1S -0.00084 0.00005 0.01219 -0.01344 -0.01051 108 2S -0.00124 -0.00002 -0.01369 0.02544 0.02743 109 2PX 0.00002 -0.09901 0.00011 -0.00073 0.00056 110 2PY -0.01364 -0.00011 -0.01296 0.04364 -0.14131 111 2PZ -0.02546 -0.00073 -0.04404 0.17426 -0.08729 112 3S 0.02743 -0.00056 -0.14148 0.08695 0.03258 113 3PX -0.00005 -0.11156 0.00015 -0.00061 0.00035 114 3PY -0.01556 -0.00006 -0.00949 0.04364 -0.09330 115 3PZ -0.00437 -0.00071 -0.06066 0.12171 -0.05040 116 4XX -0.00111 0.00005 0.00557 -0.00354 -0.00063 117 4YY 0.00051 0.00005 0.01212 -0.00928 0.01026 118 4ZZ -0.00185 0.00001 0.00685 -0.00138 -0.00840 119 4XY 0.00001 0.00618 0.00001 0.00001 0.00000 120 4XZ 0.00000 -0.00360 -0.00001 -0.00001 0.00004 121 4YZ -0.00097 0.00002 -0.00237 0.00111 -0.00613 56 57 58 59 60 56 3PX 0.34926 57 3PY 0.00026 0.28953 58 3PZ 0.00050 -0.08970 0.19204 59 4XX 0.00015 0.00198 0.00224 0.00043 60 4YY -0.00001 -0.02365 0.01224 0.00029 0.00264 61 4ZZ -0.00007 0.01551 -0.02106 0.00011 -0.00120 62 4XY -0.01725 0.00004 -0.00005 -0.00001 0.00000 63 4XZ -0.03001 -0.00004 -0.00002 -0.00001 0.00000 64 4YZ -0.00005 -0.01856 -0.00005 -0.00032 0.00144 65 5 C 1S -0.00400 0.00101 -0.00152 -0.00013 0.00011 66 2S 0.01041 -0.00155 0.00523 0.00077 0.00028 67 2PX 0.00252 -0.01320 0.00521 0.00066 -0.00006 68 2PY 0.00800 0.00037 -0.00128 0.00121 0.00001 69 2PZ 0.01851 -0.00078 -0.00545 -0.00024 -0.00209 70 3S 0.02658 0.00606 -0.00402 0.00080 -0.00011 71 3PX -0.00694 -0.00844 0.00190 0.00008 0.00013 72 3PY 0.00603 0.00115 -0.00163 0.00066 -0.00010 73 3PZ 0.02449 0.00429 -0.00630 -0.00006 -0.00126 74 4XX 0.00062 0.00120 0.00078 0.00003 -0.00009 75 4YY -0.00219 -0.00009 -0.00090 -0.00006 -0.00001 76 4ZZ -0.00012 -0.00013 -0.00004 0.00003 0.00003 77 4XY 0.00046 0.00212 0.00073 0.00001 0.00000 78 4XZ -0.00040 0.00267 0.00041 0.00016 0.00009 79 4YZ -0.00101 -0.00203 -0.00052 -0.00010 -0.00009 80 6 H 1S 0.00712 -0.00882 -0.00262 0.00014 -0.00074 81 2S -0.03849 -0.01898 0.00053 -0.00076 -0.00056 82 7 H 1S 0.00087 0.00890 0.00229 -0.00043 0.00001 83 2S -0.00312 0.01098 0.00180 -0.00033 -0.00021 84 8 H 1S -0.00322 0.00599 0.00182 0.00090 0.00107 85 2S 0.01820 0.00591 0.00224 0.00072 0.00112 86 9 C 1S 0.00395 0.00106 -0.00152 -0.00012 0.00010 87 2S -0.01015 -0.00163 0.00518 0.00076 0.00029 88 2PX 0.00240 0.01338 -0.00520 -0.00066 0.00004 89 2PY -0.00789 0.00040 -0.00132 0.00120 0.00001 90 2PZ -0.01847 -0.00089 -0.00546 -0.00025 -0.00207 91 3S -0.02671 0.00574 -0.00369 0.00079 -0.00005 92 3PX -0.00653 0.00852 -0.00201 -0.00009 -0.00015 93 3PY -0.00672 0.00097 -0.00144 0.00066 -0.00007 94 3PZ -0.02443 0.00424 -0.00635 -0.00008 -0.00125 95 4XX -0.00062 0.00119 0.00076 0.00003 -0.00009 96 4YY 0.00221 -0.00010 -0.00090 -0.00006 -0.00001 97 4ZZ 0.00014 -0.00009 -0.00004 0.00003 0.00003 98 4XY 0.00051 -0.00215 -0.00073 -0.00001 0.00000 99 4XZ -0.00038 -0.00267 -0.00042 -0.00016 -0.00008 100 4YZ 0.00100 -0.00203 -0.00051 -0.00010 -0.00009 101 10 H 1S 0.00334 0.00605 0.00183 0.00090 0.00107 102 2S -0.01803 0.00610 0.00201 0.00070 0.00110 103 11 H 1S -0.00104 0.00891 0.00227 -0.00043 0.00000 104 2S 0.00242 0.01093 0.00188 -0.00032 -0.00021 105 12 H 1S -0.00699 -0.00883 -0.00265 0.00013 -0.00073 106 2S 0.03876 -0.01877 0.00044 -0.00074 -0.00058 107 13 O 1S 0.00001 0.01102 -0.00472 0.00038 -0.00088 108 2S 0.00005 -0.01557 0.00434 -0.00111 0.00051 109 2PX -0.11159 0.00006 -0.00071 -0.00005 -0.00005 110 2PY -0.00014 -0.00953 0.06038 0.00556 0.01209 111 2PZ -0.00061 -0.04391 0.12175 0.00355 0.00930 112 3S -0.00036 -0.09339 0.05018 -0.00063 0.01024 113 3PX -0.10701 0.00008 -0.00057 -0.00005 -0.00004 114 3PY -0.00007 -0.00985 0.04728 0.00357 0.00791 115 3PZ -0.00057 -0.04748 0.08723 0.00234 0.00841 116 4XX 0.00005 0.00358 -0.00233 0.00004 -0.00036 117 4YY 0.00004 0.00793 -0.00840 -0.00037 -0.00148 118 4ZZ -0.00001 0.00392 0.00083 0.00019 -0.00002 119 4XY 0.00589 0.00001 0.00001 0.00000 0.00000 120 4XZ -0.00521 -0.00001 -0.00003 0.00000 0.00000 121 4YZ 0.00001 -0.00133 0.00205 0.00026 0.00057 61 62 63 64 65 61 4ZZ 0.00350 62 4XY 0.00001 0.00090 63 4XZ 0.00000 0.00150 0.00268 64 4YZ -0.00004 0.00000 0.00000 0.00175 65 5 C 1S 0.00043 0.00026 0.00039 0.00012 2.05008 66 2S -0.00070 -0.00065 -0.00111 -0.00028 -0.05820 67 2PX -0.00079 -0.00072 -0.00064 0.00042 0.02223 68 2PY 0.00017 -0.00077 -0.00128 -0.00060 -0.00831 69 2PZ -0.00142 -0.00095 -0.00153 -0.00051 -0.00008 70 3S 0.00137 -0.00117 -0.00247 -0.00005 -0.16572 71 3PX -0.00023 0.00017 0.00065 0.00069 0.01439 72 3PY 0.00051 -0.00039 -0.00070 -0.00016 -0.01166 73 3PZ -0.00013 -0.00111 -0.00197 -0.00041 -0.00008 74 4XX 0.00004 0.00001 0.00001 -0.00002 -0.01542 75 4YY 0.00007 0.00009 0.00018 -0.00001 -0.01873 76 4ZZ -0.00005 -0.00001 -0.00001 -0.00004 -0.01907 77 4XY 0.00004 0.00010 0.00010 -0.00003 -0.00190 78 4XZ 0.00026 0.00012 0.00000 -0.00011 -0.00001 79 4YZ -0.00020 0.00000 0.00009 0.00009 0.00000 80 6 H 1S -0.00134 -0.00076 -0.00083 -0.00013 -0.05681 81 2S -0.00249 0.00127 0.00292 0.00045 -0.00663 82 7 H 1S 0.00011 0.00050 0.00053 -0.00009 -0.05775 83 2S 0.00050 0.00074 0.00101 -0.00005 -0.01294 84 8 H 1S 0.00111 0.00018 -0.00006 -0.00036 -0.05679 85 2S 0.00084 -0.00083 -0.00163 -0.00038 -0.00663 86 9 C 1S 0.00042 -0.00026 -0.00039 0.00011 -0.00082 87 2S -0.00068 0.00064 0.00109 -0.00027 0.00180 88 2PX 0.00078 -0.00072 -0.00064 -0.00044 -0.00437 89 2PY 0.00019 0.00077 0.00129 -0.00060 -0.00038 90 2PZ -0.00141 0.00096 0.00152 -0.00049 -0.00001 91 3S 0.00138 0.00118 0.00248 -0.00003 0.00191 92 3PX 0.00023 0.00015 0.00062 -0.00070 -0.00130 93 3PY 0.00050 0.00042 0.00076 -0.00014 0.00081 94 3PZ -0.00013 0.00112 0.00197 -0.00040 0.00000 95 4XX 0.00004 -0.00001 -0.00001 -0.00002 0.00002 96 4YY 0.00006 -0.00009 -0.00019 -0.00001 -0.00022 97 4ZZ -0.00004 0.00001 0.00001 -0.00004 -0.00010 98 4XY -0.00004 0.00010 0.00010 0.00003 0.00022 99 4XZ -0.00026 0.00012 0.00000 0.00011 0.00000 100 4YZ -0.00020 0.00000 -0.00009 0.00009 0.00000 101 10 H 1S 0.00112 -0.00019 0.00005 -0.00036 -0.00009 102 2S 0.00087 0.00082 0.00161 -0.00039 -0.00104 103 11 H 1S 0.00010 -0.00050 -0.00052 -0.00010 -0.00105 104 2S 0.00048 -0.00071 -0.00096 -0.00005 -0.00125 105 12 H 1S -0.00132 0.00077 0.00083 -0.00012 -0.00011 106 2S -0.00248 -0.00128 -0.00293 0.00043 -0.00108 107 13 O 1S 0.00085 0.00000 0.00000 -0.00071 -0.00054 108 2S -0.00185 -0.00001 0.00000 0.00097 0.00139 109 2PX -0.00001 0.00617 0.00362 0.00002 -0.00676 110 2PY 0.00686 -0.00001 -0.00001 0.00238 0.00187 111 2PZ 0.00140 0.00001 0.00001 0.00113 0.00150 112 3S -0.00838 0.00000 0.00004 0.00617 0.00124 113 3PX 0.00001 0.00588 0.00522 0.00001 -0.00394 114 3PY 0.00393 -0.00001 -0.00001 0.00134 0.00107 115 3PZ -0.00081 0.00001 0.00003 0.00208 0.00153 116 4XX 0.00019 0.00000 0.00000 -0.00027 -0.00012 117 4YY -0.00002 0.00000 0.00000 -0.00058 0.00010 118 4ZZ 0.00126 0.00000 0.00000 -0.00003 0.00042 119 4XY 0.00000 -0.00032 -0.00027 0.00000 0.00026 120 4XZ 0.00000 0.00027 0.00005 0.00000 -0.00038 121 4YZ 0.00003 0.00000 0.00000 0.00003 -0.00011 66 67 68 69 70 66 2S 0.31652 67 2PX -0.04195 0.29352 68 2PY 0.01202 0.05089 0.43416 69 2PZ 0.00013 0.00039 -0.00008 0.45084 70 3S 0.27325 -0.07211 0.04028 0.00037 0.26196 71 3PX -0.03241 0.10701 0.03473 0.00021 -0.03706 72 3PY 0.01894 0.04200 0.18320 -0.00006 0.02807 73 3PZ 0.00016 0.00029 -0.00003 0.19280 0.00023 74 4XX -0.00590 0.01919 -0.01646 -0.00011 -0.00806 75 4YY 0.00090 -0.01048 -0.00698 -0.00024 0.00181 76 4ZZ 0.00101 -0.00643 0.02144 0.00033 0.00463 77 4XY 0.00375 -0.01932 -0.01093 0.00001 0.00697 78 4XZ 0.00002 -0.00013 0.00001 -0.00677 0.00004 79 4YZ 0.00000 0.00001 -0.00028 0.02511 -0.00001 80 6 H 1S 0.11227 -0.02717 0.14686 0.23208 0.11096 81 2S 0.02281 -0.01568 0.10791 0.17996 0.02328 82 7 H 1S 0.11667 -0.15224 -0.22967 -0.00104 0.10514 83 2S 0.03582 -0.10063 -0.17976 -0.00084 0.03349 84 8 H 1S 0.11225 -0.02755 0.14915 -0.23056 0.11086 85 2S 0.02286 -0.01594 0.10981 -0.17894 0.02318 86 9 C 1S 0.00180 0.00437 -0.00038 0.00000 0.00191 87 2S -0.00505 -0.01295 0.00073 0.00001 -0.00359 88 2PX 0.01295 0.03406 -0.00628 -0.00003 0.01378 89 2PY 0.00073 0.00628 -0.00260 0.00000 0.00126 90 2PZ -0.00001 0.00001 -0.00001 -0.00162 0.00013 91 3S -0.00359 -0.01378 0.00126 -0.00010 -0.00266 92 3PX 0.00250 0.01101 -0.00371 0.00007 0.00154 93 3PY -0.00076 0.00452 0.00080 -0.00003 -0.00117 94 3PZ -0.00001 -0.00004 -0.00001 0.00042 0.00006 95 4XX -0.00032 -0.00067 0.00056 0.00000 -0.00100 96 4YY 0.00028 -0.00006 -0.00006 0.00000 0.00087 97 4ZZ 0.00019 0.00020 -0.00020 0.00000 0.00041 98 4XY -0.00073 -0.00192 0.00007 0.00000 -0.00040 99 4XZ 0.00001 0.00002 0.00000 -0.00030 0.00002 100 4YZ 0.00000 0.00001 0.00000 -0.00007 0.00001 101 10 H 1S 0.00002 0.00045 -0.00123 0.00142 0.00164 102 2S 0.00266 0.00515 -0.00241 -0.00146 0.00461 103 11 H 1S 0.00338 0.00779 -0.00031 -0.00001 0.00278 104 2S 0.00445 0.01405 0.00078 -0.00004 0.00308 105 12 H 1S 0.00003 0.00054 -0.00126 -0.00142 0.00183 106 2S 0.00274 0.00533 -0.00243 0.00147 0.00482 107 13 O 1S 0.00077 0.00018 0.00122 -0.00088 0.00413 108 2S -0.00162 -0.00074 -0.00173 0.00507 -0.00605 109 2PX 0.01397 0.00094 0.01410 -0.02389 0.03879 110 2PY -0.00264 -0.01384 -0.00231 -0.00191 0.00526 111 2PZ -0.00590 -0.00387 0.00216 -0.00504 0.01229 112 3S -0.00467 -0.00010 -0.00578 -0.01039 -0.01965 113 3PX 0.01011 0.00237 0.00792 -0.01845 0.02676 114 3PY -0.00164 -0.01341 0.00041 0.00092 0.00567 115 3PZ -0.00518 -0.00523 0.00133 -0.00544 0.00364 116 4XX 0.00076 0.00065 0.00120 0.00025 0.00079 117 4YY 0.00029 -0.00003 0.00000 0.00207 -0.00004 118 4ZZ -0.00068 -0.00078 0.00019 0.00141 0.00137 119 4XY -0.00064 -0.00072 -0.00077 0.00097 -0.00119 120 4XZ 0.00109 0.00063 0.00129 -0.00152 0.00248 121 4YZ 0.00027 -0.00044 0.00060 -0.00049 0.00002 71 72 73 74 75 71 3PX 0.04304 72 3PY 0.02141 0.08076 73 3PZ 0.00011 -0.00004 0.08491 74 4XX 0.00621 -0.00499 -0.00003 0.00277 75 4YY -0.00416 -0.00397 -0.00010 -0.00050 0.00079 76 4ZZ -0.00138 0.00829 0.00013 -0.00140 0.00016 77 4XY -0.00666 -0.00521 -0.00001 -0.00066 0.00048 78 4XZ -0.00005 -0.00001 -0.00190 -0.00001 0.00001 79 4YZ 0.00000 -0.00011 0.01007 0.00000 -0.00001 80 6 H 1S -0.01029 0.06379 0.09697 -0.00971 -0.00048 81 2S -0.00338 0.04254 0.07047 -0.00703 -0.00002 82 7 H 1S -0.06818 -0.09862 -0.00046 -0.00023 0.00741 83 2S -0.04271 -0.07748 -0.00040 0.00217 0.00451 84 8 H 1S -0.01044 0.06472 -0.09629 -0.00970 -0.00024 85 2S -0.00357 0.04315 -0.07006 -0.00701 0.00019 86 9 C 1S 0.00130 0.00081 0.00000 0.00002 -0.00022 87 2S -0.00250 -0.00076 0.00001 -0.00032 0.00028 88 2PX 0.01101 -0.00452 -0.00007 0.00067 0.00006 89 2PY 0.00371 0.00080 0.00001 0.00056 -0.00006 90 2PZ 0.00010 0.00005 0.00042 0.00000 0.00000 91 3S -0.00154 -0.00117 -0.00005 -0.00100 0.00087 92 3PX 0.00324 -0.00269 0.00001 0.00033 0.00021 93 3PY 0.00269 0.00140 -0.00003 0.00023 -0.00008 94 3PZ 0.00004 0.00005 -0.00116 0.00000 0.00000 95 4XX -0.00033 0.00023 0.00000 -0.00004 0.00000 96 4YY -0.00021 -0.00008 0.00000 0.00000 0.00000 97 4ZZ 0.00009 -0.00012 0.00000 -0.00001 0.00002 98 4XY -0.00067 0.00032 0.00001 0.00005 -0.00003 99 4XZ 0.00002 0.00000 0.00029 0.00000 0.00000 100 4YZ 0.00001 0.00000 0.00037 0.00000 0.00000 101 10 H 1S 0.00097 -0.00029 -0.00109 0.00017 0.00003 102 2S 0.00159 -0.00015 -0.00506 0.00051 -0.00030 103 11 H 1S 0.00242 -0.00234 -0.00003 -0.00017 0.00015 104 2S 0.00441 -0.00076 -0.00005 0.00016 -0.00016 105 12 H 1S 0.00112 -0.00025 0.00109 0.00018 0.00003 106 2S 0.00171 -0.00023 0.00506 0.00052 -0.00031 107 13 O 1S -0.00227 0.00207 -0.00091 -0.00014 -0.00012 108 2S 0.00580 -0.00296 0.00323 0.00015 0.00018 109 2PX -0.01178 0.01046 -0.03247 0.00046 -0.00313 110 2PY -0.01137 0.00053 -0.00664 0.00269 -0.00054 111 2PZ 0.00005 0.00399 -0.00835 -0.00117 0.00140 112 3S 0.00510 -0.00751 -0.00225 0.00052 0.00011 113 3PX -0.00646 0.00691 -0.02441 0.00062 -0.00221 114 3PY -0.00853 0.00096 -0.00421 0.00119 -0.00011 115 3PZ -0.00204 0.00143 -0.00634 -0.00076 0.00091 116 4XX 0.00009 0.00066 0.00008 0.00003 -0.00006 117 4YY 0.00015 -0.00007 0.00125 -0.00009 -0.00001 118 4ZZ -0.00024 0.00050 0.00013 0.00004 0.00006 119 4XY 0.00015 -0.00043 0.00112 0.00001 0.00009 120 4XZ -0.00061 0.00077 -0.00196 -0.00001 -0.00019 121 4YZ -0.00070 0.00014 -0.00040 0.00002 0.00001 76 77 78 79 80 76 4ZZ 0.00153 77 4XY -0.00001 0.00210 78 4XZ -0.00001 0.00000 0.00112 79 4YZ 0.00001 0.00001 -0.00091 0.00170 80 6 H 1S 0.00888 -0.00105 -0.00537 0.01388 0.21422 81 2S 0.00644 -0.00261 -0.00651 0.01230 0.14845 82 7 H 1S -0.00759 0.01543 0.00007 0.00008 -0.02547 83 2S -0.00672 0.01169 0.00005 0.00006 -0.04136 84 8 H 1S 0.00863 -0.00112 0.00540 -0.01399 -0.03060 85 2S 0.00623 -0.00271 0.00652 -0.01237 -0.05154 86 9 C 1S -0.00010 -0.00022 0.00000 0.00000 -0.00009 87 2S 0.00019 0.00073 0.00001 0.00000 0.00001 88 2PX -0.00020 -0.00192 -0.00003 0.00001 -0.00045 89 2PY -0.00020 -0.00007 -0.00001 0.00000 -0.00123 90 2PZ 0.00000 0.00000 0.00030 -0.00007 -0.00143 91 3S 0.00041 0.00040 0.00002 -0.00001 0.00164 92 3PX -0.00009 -0.00067 -0.00002 0.00001 -0.00098 93 3PY -0.00012 -0.00032 0.00000 0.00000 -0.00028 94 3PZ 0.00000 0.00001 -0.00029 0.00037 0.00109 95 4XX -0.00001 -0.00005 0.00000 0.00000 0.00017 96 4YY 0.00002 0.00003 0.00000 0.00000 0.00003 97 4ZZ 0.00002 0.00000 0.00000 0.00000 -0.00001 98 4XY 0.00000 0.00018 0.00000 0.00000 -0.00015 99 4XZ 0.00000 0.00000 0.00008 -0.00004 -0.00039 100 4YZ 0.00000 0.00000 0.00004 -0.00002 -0.00018 101 10 H 1S -0.00001 0.00015 -0.00039 0.00018 0.00120 102 2S -0.00016 0.00013 -0.00028 0.00026 -0.00013 103 11 H 1S 0.00006 -0.00073 -0.00001 0.00000 0.00073 104 2S -0.00013 -0.00110 -0.00001 0.00000 0.00063 105 12 H 1S -0.00001 0.00014 0.00039 -0.00018 -0.00215 106 2S -0.00016 0.00011 0.00027 -0.00025 -0.00178 107 13 O 1S -0.00003 0.00030 -0.00014 0.00015 0.00054 108 2S 0.00002 -0.00066 -0.00001 -0.00006 0.00120 109 2PX -0.00002 0.00023 0.00020 0.00149 -0.00233 110 2PY -0.00050 0.00313 -0.00298 0.00248 0.00369 111 2PZ -0.00016 -0.00139 0.00035 -0.00076 -0.00077 112 3S 0.00002 -0.00103 0.00299 -0.00200 -0.01294 113 3PX -0.00014 0.00051 0.00038 0.00099 -0.00336 114 3PY -0.00008 0.00216 -0.00267 0.00203 0.00606 115 3PZ 0.00004 -0.00073 0.00041 -0.00050 -0.00182 116 4XX 0.00003 0.00001 -0.00016 0.00010 0.00090 117 4YY 0.00003 0.00000 -0.00008 0.00009 0.00106 118 4ZZ -0.00004 0.00004 -0.00026 0.00020 0.00113 119 4XY -0.00001 0.00010 -0.00012 0.00000 0.00019 120 4XZ 0.00001 -0.00010 0.00000 0.00009 0.00005 121 4YZ 0.00004 0.00003 -0.00011 0.00009 0.00036 81 82 83 84 85 81 2S 0.12868 82 7 H 1S -0.04342 0.21446 83 2S -0.04069 0.14395 0.10657 84 8 H 1S -0.05155 -0.02546 -0.04137 0.21426 85 2S -0.05476 -0.04348 -0.04085 0.14856 0.12886 86 9 C 1S -0.00104 -0.00105 -0.00125 -0.00011 -0.00108 87 2S 0.00266 0.00338 0.00445 0.00004 0.00274 88 2PX -0.00514 -0.00779 -0.01405 -0.00054 -0.00534 89 2PY -0.00241 -0.00031 0.00078 -0.00127 -0.00243 90 2PZ 0.00144 0.00001 0.00005 0.00141 -0.00150 91 3S 0.00460 0.00278 0.00308 0.00183 0.00483 92 3PX -0.00159 -0.00242 -0.00441 -0.00111 -0.00171 93 3PY -0.00017 -0.00234 -0.00076 -0.00026 -0.00022 94 3PZ 0.00504 0.00002 0.00006 -0.00109 -0.00508 95 4XX 0.00051 -0.00017 0.00016 0.00018 0.00052 96 4YY -0.00030 0.00015 -0.00016 0.00003 -0.00031 97 4ZZ -0.00016 0.00006 -0.00013 -0.00001 -0.00016 98 4XY -0.00013 0.00073 0.00110 -0.00014 -0.00011 99 4XZ -0.00028 0.00000 0.00000 0.00039 0.00027 100 4YZ -0.00026 0.00000 0.00000 0.00018 0.00025 101 10 H 1S -0.00012 0.00073 0.00061 -0.00214 -0.00177 102 2S 0.00150 0.00073 -0.00010 -0.00182 -0.00745 103 11 H 1S 0.00073 -0.00294 -0.00537 0.00073 0.00068 104 2S -0.00010 -0.00537 -0.00676 0.00063 -0.00021 105 12 H 1S -0.00182 0.00073 0.00064 0.00117 -0.00016 106 2S -0.00744 0.00068 -0.00021 -0.00016 0.00145 107 13 O 1S -0.00059 0.00002 -0.00016 0.00086 -0.00673 108 2S 0.00336 -0.00044 0.00038 -0.00319 0.01232 109 2PX 0.02504 -0.00005 -0.00576 0.00966 -0.05282 110 2PY 0.00282 0.01304 0.01693 -0.01214 -0.02450 111 2PZ -0.00326 -0.00462 -0.00359 0.00316 -0.00369 112 3S -0.00921 -0.00035 -0.00020 0.00604 0.03284 113 3PX 0.01800 0.00106 -0.00230 0.00697 -0.03881 114 3PY 0.00614 0.00892 0.01094 -0.00884 -0.01873 115 3PZ -0.00198 -0.00225 -0.00186 0.00263 -0.00044 116 4XX 0.00070 -0.00043 -0.00032 0.00013 -0.00074 117 4YY 0.00109 0.00000 -0.00021 -0.00073 -0.00058 118 4ZZ 0.00087 0.00010 0.00048 -0.00132 -0.00247 119 4XY -0.00082 0.00050 0.00070 -0.00077 0.00129 120 4XZ 0.00161 -0.00052 -0.00095 0.00082 -0.00293 121 4YZ 0.00039 0.00010 0.00005 0.00012 -0.00043 86 87 88 89 90 86 9 C 1S 2.05008 87 2S -0.05820 0.31652 88 2PX -0.02223 0.04195 0.29352 89 2PY -0.00831 0.01202 -0.05090 0.43416 90 2PZ 0.00003 -0.00005 0.00011 0.00000 0.45084 91 3S -0.16572 0.27325 0.07211 0.04028 -0.00017 92 3PX -0.01439 0.03241 0.10701 -0.03473 0.00005 93 3PY -0.01166 0.01894 -0.04200 0.18320 0.00000 94 3PZ 0.00003 -0.00007 0.00010 -0.00002 0.19280 95 4XX -0.01542 -0.00590 -0.01919 -0.01646 0.00003 96 4YY -0.01873 0.00090 0.01048 -0.00698 0.00008 97 4ZZ -0.01907 0.00101 0.00643 0.02144 -0.00011 98 4XY 0.00190 -0.00375 -0.01932 0.01093 0.00000 99 4XZ 0.00000 0.00001 0.00004 0.00000 0.00677 100 4YZ 0.00000 0.00000 0.00000 0.00010 0.02512 101 10 H 1S -0.05681 0.11226 0.02732 0.14763 -0.23157 102 2S -0.00662 0.02281 0.01580 0.10852 -0.17959 103 11 H 1S -0.05775 0.11667 0.15224 -0.22968 0.00036 104 2S -0.01294 0.03582 0.10063 -0.17976 0.00029 105 12 H 1S -0.05680 0.11225 0.02740 0.14838 0.23107 106 2S -0.00663 0.02286 0.01582 0.10920 0.17931 107 13 O 1S -0.00054 0.00079 -0.00020 0.00125 -0.00092 108 2S 0.00142 -0.00169 0.00079 -0.00180 0.00519 109 2PX 0.00682 -0.01433 0.00111 -0.01421 0.02400 110 2PY 0.00179 -0.00250 0.01359 -0.00237 -0.00206 111 2PZ 0.00150 -0.00600 0.00390 0.00210 -0.00504 112 3S 0.00122 -0.00465 0.00012 -0.00588 -0.01022 113 3PX 0.00399 -0.01037 0.00250 -0.00803 0.01850 114 3PY 0.00102 -0.00156 0.01323 0.00037 0.00081 115 3PZ 0.00152 -0.00523 0.00524 0.00130 -0.00542 116 4XX -0.00013 0.00077 -0.00066 0.00121 0.00024 117 4YY 0.00011 0.00028 0.00005 0.00000 0.00208 118 4ZZ 0.00043 -0.00070 0.00079 0.00017 0.00142 119 4XY -0.00026 0.00065 -0.00072 0.00077 -0.00096 120 4XZ 0.00039 -0.00110 0.00064 -0.00129 0.00152 121 4YZ -0.00012 0.00028 0.00042 0.00061 -0.00050 91 92 93 94 95 91 3S 0.26196 92 3PX 0.03706 0.04304 93 3PY 0.02807 -0.02141 0.08076 94 3PZ -0.00011 0.00003 0.00000 0.08491 95 4XX -0.00806 -0.00621 -0.00499 0.00001 0.00277 96 4YY 0.00181 0.00416 -0.00397 0.00004 -0.00050 97 4ZZ 0.00463 0.00138 0.00829 -0.00004 -0.00140 98 4XY -0.00697 -0.00666 0.00521 -0.00001 0.00066 99 4XZ 0.00001 0.00002 -0.00001 0.00190 0.00000 100 4YZ 0.00000 0.00000 0.00004 0.01007 0.00000 101 10 H 1S 0.11095 0.01034 0.06411 -0.09675 -0.00970 102 2S 0.02326 0.00343 0.04276 -0.07032 -0.00702 103 11 H 1S 0.10514 0.06818 -0.09863 0.00017 -0.00023 104 2S 0.03349 0.04271 -0.07749 0.00016 0.00217 105 12 H 1S 0.11087 0.01038 0.06440 0.09651 -0.00970 106 2S 0.02320 0.00351 0.04293 0.07020 -0.00702 107 13 O 1S 0.00412 0.00232 0.00205 -0.00096 -0.00015 108 2S -0.00610 -0.00588 -0.00294 0.00333 0.00016 109 2PX -0.03867 -0.01231 -0.00954 0.03260 -0.00045 110 2PY 0.00573 0.01125 0.00079 -0.00669 0.00269 111 2PZ 0.01278 -0.00022 0.00427 -0.00834 -0.00118 112 3S -0.01947 -0.00527 -0.00739 -0.00205 0.00050 113 3PX -0.02663 -0.00687 -0.00621 0.02447 -0.00062 114 3PY 0.00599 0.00845 0.00114 -0.00426 0.00120 115 3PZ 0.00397 0.00193 0.00162 -0.00629 -0.00077 116 4XX 0.00080 -0.00008 0.00066 0.00006 0.00003 117 4YY -0.00010 -0.00013 -0.00010 0.00125 -0.00009 118 4ZZ 0.00137 0.00023 0.00051 0.00014 0.00004 119 4XY 0.00118 0.00017 0.00040 -0.00112 -0.00001 120 4XZ -0.00247 -0.00064 -0.00071 0.00197 0.00001 121 4YZ 0.00004 0.00069 0.00015 -0.00040 0.00002 96 97 98 99 100 96 4YY 0.00079 97 4ZZ 0.00016 0.00153 98 4XY -0.00048 0.00001 0.00210 99 4XZ 0.00000 0.00000 0.00000 0.00112 100 4YZ 0.00000 0.00000 0.00000 0.00091 0.00170 101 10 H 1S -0.00040 0.00879 0.00108 -0.00538 -0.01391 102 2S 0.00005 0.00637 0.00264 -0.00652 -0.01232 103 11 H 1S 0.00741 -0.00759 -0.01543 0.00003 -0.00003 104 2S 0.00451 -0.00672 -0.01169 0.00002 -0.00002 105 12 H 1S -0.00032 0.00871 0.00110 0.00539 0.01395 106 2S 0.00012 0.00630 0.00268 0.00652 0.01235 107 13 O 1S -0.00012 -0.00003 -0.00030 0.00013 0.00015 108 2S 0.00018 0.00002 0.00066 0.00002 -0.00006 109 2PX 0.00310 0.00000 0.00017 0.00023 -0.00150 110 2PY -0.00053 -0.00055 -0.00310 0.00297 0.00248 111 2PZ 0.00141 -0.00016 0.00138 -0.00036 -0.00077 112 3S 0.00009 0.00005 0.00102 -0.00296 -0.00199 113 3PX 0.00220 0.00012 0.00047 0.00040 -0.00100 114 3PY -0.00010 -0.00011 -0.00213 0.00267 0.00203 115 3PZ 0.00091 0.00004 0.00073 -0.00040 -0.00051 116 4XX -0.00007 0.00003 -0.00001 0.00016 0.00010 117 4YY -0.00001 0.00003 0.00000 0.00008 0.00009 118 4ZZ 0.00006 -0.00005 -0.00004 0.00026 0.00020 119 4XY -0.00009 0.00001 0.00010 -0.00012 0.00000 120 4XZ 0.00018 -0.00001 -0.00010 0.00000 -0.00009 121 4YZ 0.00000 0.00004 -0.00003 0.00011 0.00009 101 102 103 104 105 101 10 H 1S 0.21423 102 2S 0.14846 0.12870 103 11 H 1S -0.02546 -0.04342 0.21446 104 2S -0.04136 -0.04070 0.14395 0.10657 105 12 H 1S -0.03060 -0.05155 -0.02546 -0.04137 0.21426 106 2S -0.05154 -0.05476 -0.04348 -0.04083 0.14855 107 13 O 1S 0.00089 -0.00676 0.00001 -0.00019 0.00053 108 2S -0.00328 0.01234 -0.00039 0.00047 0.00120 109 2PX -0.00983 0.05248 0.00027 0.00668 0.00219 110 2PY -0.01210 -0.02473 0.01302 0.01699 0.00359 111 2PZ 0.00311 -0.00390 -0.00464 -0.00344 -0.00079 112 3S 0.00597 0.03294 -0.00035 -0.00013 -0.01285 113 3PX -0.00710 0.03854 -0.00089 0.00300 0.00324 114 3PY -0.00883 -0.01895 0.00891 0.01099 0.00600 115 3PZ 0.00259 -0.00053 -0.00227 -0.00178 -0.00180 116 4XX 0.00014 -0.00076 -0.00043 -0.00033 0.00090 117 4YY -0.00074 -0.00056 0.00000 -0.00021 0.00106 118 4ZZ -0.00134 -0.00248 0.00011 0.00050 0.00111 119 4XY 0.00077 -0.00128 -0.00050 -0.00074 -0.00018 120 4XZ -0.00082 0.00292 0.00053 0.00100 -0.00006 121 4YZ 0.00013 -0.00044 0.00009 0.00005 0.00036 106 107 108 109 110 106 2S 0.12884 107 13 O 1S -0.00060 2.07976 108 2S 0.00341 -0.18711 0.52353 109 2PX -0.02523 -0.00010 0.00013 0.70201 110 2PY 0.00253 -0.02061 0.04200 -0.00023 0.69025 111 2PZ -0.00357 0.03410 -0.07210 0.00030 0.08799 112 3S -0.00923 -0.25296 0.60490 0.00074 0.12286 113 3PX -0.01817 -0.00008 0.00011 0.49282 -0.00026 114 3PY 0.00595 -0.01473 0.03053 -0.00032 0.44225 115 3PZ -0.00221 0.02484 -0.05384 0.00053 0.10288 116 4XX 0.00071 -0.01278 -0.00753 -0.00021 0.00344 117 4YY 0.00112 -0.01270 -0.00737 0.00001 -0.03620 118 4ZZ 0.00085 -0.01426 -0.00406 0.00008 0.01899 119 4XY 0.00083 0.00000 0.00001 -0.02444 -0.00007 120 4XZ -0.00162 0.00000 -0.00002 0.04303 -0.00004 121 4YZ 0.00038 0.00163 -0.00370 -0.00006 0.03038 111 112 113 114 115 111 2PZ 0.58939 112 3S -0.19112 0.80525 113 3PX 0.00046 0.00046 0.34920 114 3PY 0.10315 0.06534 -0.00026 0.28913 115 3PZ 0.32862 -0.09788 0.00050 0.08991 0.19241 116 4XX -0.00401 -0.00950 -0.00015 0.00199 -0.00224 117 4YY -0.01581 -0.01424 0.00001 -0.02369 -0.01229 118 4ZZ 0.03835 -0.01545 0.00007 0.01553 0.02109 119 4XY -0.00005 -0.00002 -0.01731 -0.00004 -0.00005 120 4XZ -0.00001 0.00003 0.02997 -0.00004 0.00002 121 4YZ -0.00574 0.00268 -0.00005 0.01846 -0.00009 116 117 118 119 120 116 4XX 0.00043 117 4YY 0.00029 0.00265 118 4ZZ 0.00011 -0.00120 0.00350 119 4XY 0.00001 0.00000 -0.00001 0.00090 120 4XZ -0.00001 0.00000 0.00000 -0.00150 0.00267 121 4YZ 0.00032 -0.00144 0.00004 0.00000 0.00000 121 121 4YZ 0.00174 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.07615 2 2S -0.04253 0.51904 3 2PX 0.00000 0.00000 0.53521 4 2PY 0.00000 0.00000 0.00000 0.65981 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.83240 6 3S -0.04087 0.45382 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.14953 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.21841 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.29420 10 4XX -0.00073 0.00618 0.00000 0.00000 0.00000 11 4YY -0.00044 -0.00414 0.00000 0.00000 0.00000 12 4ZZ -0.00040 -0.00530 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00001 -0.00014 -0.00015 0.00000 18 2PX 0.00000 -0.00002 -0.00016 -0.00025 0.00000 19 2PY 0.00000 -0.00003 -0.00021 -0.00014 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 21 3S 0.00012 -0.00348 0.00886 0.01154 0.00000 22 3PX -0.00012 0.00260 0.01100 0.02456 0.00000 23 3PY -0.00026 0.00437 0.02020 0.00972 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00297 25 4S 0.00044 -0.00812 0.00157 -0.00020 0.00000 26 4PX 0.00108 -0.01265 -0.00017 -0.00314 0.00000 27 4PY 0.00025 -0.00364 -0.00119 0.00040 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00000 0.01150 29 5XX -0.00001 0.00029 -0.00037 0.00756 0.00000 30 5YY -0.00006 0.00161 0.00450 -0.00088 0.00000 31 5ZZ 0.00000 -0.00024 -0.00061 -0.00081 0.00000 32 5XY -0.00021 0.00460 0.00818 0.00673 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00215 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00262 35 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 37 2PX 0.00000 -0.00001 -0.00004 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00002 -0.00032 -0.00157 0.00000 0.00000 41 3PX 0.00005 -0.00095 -0.00293 0.00000 0.00000 42 3PY 0.00000 0.00000 0.00000 -0.00011 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00037 44 4XX 0.00000 0.00000 0.00003 0.00000 0.00000 45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 O 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 0.00000 0.00011 0.00000 -0.00014 -0.00043 56 3PX 0.00001 -0.00008 -0.00010 -0.00091 -0.00019 57 3PY 0.00001 -0.00024 -0.00051 -0.00061 -0.00095 58 3PZ 0.00000 0.00007 -0.00002 -0.00048 -0.00007 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 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00000 0.00000 0.00001 0.00000 0.00000 71 3PX 0.00000 0.00001 0.00005 0.00000 0.00000 72 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 9 C 1S 0.00000 -0.00001 -0.00018 -0.00004 0.00000 87 2S -0.00002 0.00033 0.01113 0.00215 0.00000 88 2PX -0.00055 0.01155 0.04155 0.01051 0.00000 89 2PY -0.00005 0.00124 0.00877 -0.00042 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00025 91 3S 0.00082 -0.01365 0.00518 0.00334 0.00000 92 3PX -0.00011 0.00145 0.00919 0.00480 0.00000 93 3PY -0.00005 0.00049 0.00224 0.00084 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00309 95 4XX -0.00008 0.00222 0.00356 0.00253 0.00000 96 4YY 0.00000 -0.00005 -0.00031 0.00006 0.00000 97 4ZZ 0.00000 -0.00012 -0.00040 -0.00011 0.00000 98 4XY -0.00006 0.00145 0.00261 0.00001 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00199 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00044 101 10 H 1S 0.00000 -0.00002 -0.00008 -0.00007 -0.00010 102 2S -0.00006 0.00084 -0.00163 -0.00234 -0.00283 103 11 H 1S 0.00000 -0.00009 -0.00014 -0.00003 0.00000 104 2S 0.00013 -0.00199 -0.00243 -0.00051 0.00000 105 12 H 1S 0.00000 -0.00002 -0.00008 -0.00008 -0.00010 106 2S -0.00006 0.00083 -0.00163 -0.00236 -0.00281 107 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00012 0.00000 -0.00014 -0.00043 113 3PX 0.00001 -0.00008 -0.00010 -0.00090 -0.00019 114 3PY 0.00001 -0.00024 -0.00051 -0.00061 -0.00095 115 3PZ 0.00000 0.00007 -0.00003 -0.00049 -0.00006 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.76363 7 3PX 0.00000 0.17313 8 3PY 0.00000 0.00000 0.29324 9 3PZ 0.00000 0.00000 0.00000 0.41640 10 4XX 0.00743 0.00000 0.00000 0.00000 0.00113 11 4YY -0.01178 0.00000 0.00000 0.00000 -0.00021 12 4ZZ -0.00869 0.00000 0.00000 0.00000 0.00006 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 S 1S 0.00000 0.00008 0.00012 0.00000 0.00000 17 2S 0.00038 -0.00291 -0.00385 0.00000 -0.00001 18 2PX 0.00027 -0.00075 -0.00203 0.00000 0.00001 19 2PY -0.00017 -0.00138 -0.00085 0.00000 -0.00003 20 2PZ 0.00000 0.00000 0.00000 -0.00034 0.00000 21 3S -0.02210 0.01897 0.03016 0.00000 0.00019 22 3PX -0.01996 0.00870 0.03582 0.00000 -0.00021 23 3PY -0.00494 0.02245 0.00851 0.00000 0.00054 24 3PZ 0.00000 0.00000 0.00000 0.00890 0.00000 25 4S -0.02182 0.00246 -0.00119 0.00000 -0.00011 26 4PX -0.04749 0.00298 -0.01169 0.00000 0.00035 27 4PY -0.02317 -0.00775 0.00556 0.00000 0.00085 28 4PZ 0.00000 0.00000 0.00000 0.03280 0.00000 29 5XX 0.00056 -0.00053 0.01668 0.00000 -0.00018 30 5YY 0.00988 0.01145 -0.00219 0.00000 0.00008 31 5ZZ -0.00514 -0.00647 -0.00720 0.00000 0.00006 32 5XY 0.01041 0.00529 0.00481 0.00000 -0.00026 33 5XZ 0.00000 0.00000 0.00000 0.00609 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00613 0.00000 35 3 O 1S 0.00002 0.00005 0.00000 0.00000 0.00000 36 2S -0.00032 -0.00095 0.00000 0.00000 0.00000 37 2PX -0.00157 -0.00293 0.00000 0.00000 0.00003 38 2PY 0.00000 0.00000 -0.00011 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 -0.00037 0.00000 40 3S -0.00392 -0.00765 0.00000 0.00000 0.00000 41 3PX -0.00765 -0.00982 0.00000 0.00000 0.00041 42 3PY 0.00000 0.00000 -0.00065 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 -0.00352 0.00000 44 4XX 0.00000 0.00041 0.00000 0.00000 0.00000 45 4YY 0.00003 -0.00006 0.00000 0.00000 0.00000 46 4ZZ -0.00001 0.00001 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00003 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00005 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 O 1S 0.00000 0.00000 0.00000 0.00001 0.00000 51 2S 0.00008 0.00007 -0.00013 -0.00012 0.00000 52 2PX -0.00045 -0.00016 -0.00116 -0.00012 0.00000 53 2PY -0.00071 -0.00083 -0.00078 -0.00086 0.00000 54 2PZ 0.00013 0.00004 -0.00053 -0.00003 0.00000 55 3S 0.00097 0.00020 -0.00068 -0.00359 0.00002 56 3PX -0.00319 -0.00036 -0.00668 -0.00042 0.00003 57 3PY -0.00570 -0.00454 -0.00288 -0.00588 0.00006 58 3PZ 0.00147 0.00047 -0.00268 -0.00012 0.00000 59 4XX 0.00000 0.00000 0.00005 0.00007 0.00000 60 4YY -0.00009 -0.00006 -0.00001 0.00003 0.00000 61 4ZZ 0.00008 0.00007 -0.00002 0.00007 0.00000 62 4XY -0.00005 0.00000 -0.00006 0.00004 0.00000 63 4XZ -0.00007 -0.00001 -0.00012 -0.00001 0.00000 64 4YZ -0.00006 -0.00005 -0.00002 -0.00004 0.00000 65 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00001 0.00000 0.00000 0.00000 67 2PX 0.00002 0.00005 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00000 0.00014 -0.00005 0.00000 0.00000 71 3PX 0.00038 0.00053 0.00008 0.00000 -0.00002 72 3PY 0.00001 0.00004 -0.00002 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S -0.00003 -0.00002 0.00001 0.00001 0.00000 82 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00001 -0.00004 0.00000 0.00000 0.00000 84 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00003 -0.00002 0.00001 0.00001 0.00000 86 9 C 1S 0.00062 -0.00238 -0.00069 0.00000 -0.00013 87 2S -0.00925 0.02346 0.00587 0.00000 0.00184 88 2PX 0.01382 0.04222 0.01660 0.00000 -0.00143 89 2PY -0.00152 0.01053 -0.00626 0.00000 0.00145 90 2PZ 0.00000 0.00000 0.00000 -0.00622 0.00000 91 3S -0.04240 0.00791 0.00842 0.00000 0.00134 92 3PX -0.00713 0.00792 0.00804 0.00000 -0.00113 93 3PY -0.00168 0.00283 -0.00032 0.00000 0.00083 94 3PZ 0.00000 0.00000 0.00000 0.00291 0.00000 95 4XX 0.00309 0.00378 0.00370 0.00000 -0.00003 96 4YY -0.00007 -0.00094 -0.00053 0.00000 0.00010 97 4ZZ -0.00059 -0.00217 -0.00089 0.00000 -0.00003 98 4XY 0.00164 0.00122 0.00073 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00371 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00092 0.00000 101 10 H 1S -0.00028 -0.00127 -0.00188 -0.00272 0.00001 102 2S 0.00483 -0.00438 -0.00915 -0.01194 0.00003 103 11 H 1S -0.00275 -0.00284 -0.00062 0.00000 0.00021 104 2S -0.00929 -0.00830 -0.00204 0.00000 0.00061 105 12 H 1S -0.00028 -0.00127 -0.00190 -0.00270 0.00001 106 2S 0.00482 -0.00438 -0.00922 -0.01186 0.00003 107 13 O 1S 0.00000 0.00000 0.00000 0.00001 0.00000 108 2S 0.00008 0.00007 -0.00013 -0.00012 0.00000 109 2PX -0.00045 -0.00015 -0.00116 -0.00012 0.00000 110 2PY -0.00071 -0.00082 -0.00078 -0.00087 0.00000 111 2PZ 0.00013 0.00004 -0.00054 -0.00003 0.00000 112 3S 0.00098 0.00020 -0.00068 -0.00358 0.00003 113 3PX -0.00318 -0.00034 -0.00665 -0.00041 0.00003 114 3PY -0.00570 -0.00452 -0.00291 -0.00593 0.00006 115 3PZ 0.00146 0.00047 -0.00272 -0.00012 0.00000 116 4XX 0.00000 0.00000 0.00005 0.00007 0.00000 117 4YY -0.00009 -0.00006 -0.00001 0.00002 0.00000 118 4ZZ 0.00008 0.00007 -0.00002 0.00007 0.00000 119 4XY -0.00005 0.00000 -0.00006 0.00004 0.00000 120 4XZ -0.00007 -0.00001 -0.00012 -0.00001 0.00000 121 4YZ -0.00006 -0.00005 -0.00002 -0.00004 0.00000 11 12 13 14 15 11 4YY 0.00329 12 4ZZ -0.00014 0.00077 13 4XY 0.00000 0.00000 0.00195 14 4XZ 0.00000 0.00000 0.00000 0.00029 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00197 16 2 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S -0.00008 0.00000 -0.00019 0.00000 0.00000 18 2PX -0.00013 0.00000 -0.00010 0.00000 0.00000 19 2PY -0.00002 0.00000 -0.00010 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 21 3S 0.00252 -0.00045 0.00247 0.00000 0.00000 22 3PX 0.00497 -0.00001 0.00149 0.00000 0.00000 23 3PY 0.00116 -0.00006 0.00120 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00039 0.00051 25 4S 0.00000 0.00021 0.00001 0.00000 0.00000 26 4PX 0.00055 0.00106 0.00000 0.00000 0.00000 27 4PY -0.00067 0.00138 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00019 0.00041 29 5XX 0.00099 -0.00012 -0.00010 0.00000 0.00000 30 5YY -0.00023 -0.00009 0.00017 0.00000 0.00000 31 5ZZ -0.00009 0.00012 -0.00009 0.00000 0.00000 32 5XY 0.00037 -0.00023 0.00073 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00005 0.00049 34 5YZ 0.00000 0.00000 0.00000 0.00015 0.00023 35 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00000 0.00000 0.00000 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00003 -0.00001 0.00000 0.00000 0.00000 41 3PX -0.00006 0.00001 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00005 0.00000 44 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 O 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 -0.00004 0.00003 0.00001 -0.00003 -0.00008 56 3PX -0.00001 0.00009 0.00000 0.00001 0.00007 57 3PY 0.00003 0.00015 -0.00001 0.00003 -0.00005 58 3PZ -0.00008 -0.00002 0.00001 -0.00001 -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 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 9 C 1S -0.00001 0.00000 -0.00010 0.00000 0.00000 87 2S 0.00032 -0.00020 0.00124 0.00000 0.00000 88 2PX 0.00188 -0.00031 0.00275 0.00000 0.00000 89 2PY 0.00000 -0.00004 0.00015 0.00000 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00122 0.00021 91 3S 0.00097 -0.00054 0.00044 0.00000 0.00000 92 3PX 0.00216 -0.00013 0.00023 0.00000 0.00000 93 3PY -0.00020 0.00008 0.00032 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00056 0.00016 95 4XX 0.00030 -0.00007 0.00011 0.00000 0.00000 96 4YY -0.00003 0.00001 0.00000 0.00000 0.00000 97 4ZZ -0.00002 0.00001 -0.00001 0.00000 0.00000 98 4XY 0.00000 0.00000 -0.00003 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 -0.00007 0.00014 100 4YZ 0.00000 0.00000 0.00000 -0.00006 0.00000 101 10 H 1S -0.00001 0.00000 0.00004 0.00005 0.00000 102 2S -0.00040 0.00011 0.00002 0.00015 -0.00008 103 11 H 1S 0.00000 0.00000 0.00004 0.00000 0.00000 104 2S 0.00015 -0.00007 0.00011 0.00000 0.00000 105 12 H 1S -0.00001 0.00000 0.00004 0.00005 0.00000 106 2S -0.00040 0.00011 0.00002 0.00015 -0.00008 107 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00004 0.00003 0.00001 -0.00003 -0.00008 113 3PX -0.00001 0.00009 0.00000 0.00001 0.00007 114 3PY 0.00003 0.00015 -0.00001 0.00003 -0.00005 115 3PZ -0.00008 -0.00002 0.00001 -0.00001 -0.00001 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 S 1S 2.15274 17 2S -0.15593 2.31444 18 2PX 0.00000 0.00000 2.05280 19 2PY 0.00000 0.00000 0.00000 2.05132 20 2PZ 0.00000 0.00000 0.00000 0.00000 2.06269 21 3S 0.00032 -0.12134 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 -0.05174 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.04944 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05837 25 4S 0.00027 -0.00432 0.00000 0.00000 0.00000 26 4PX 0.00000 0.00000 -0.00398 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 -0.00138 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00050 29 5XX 0.00006 -0.00252 0.00000 0.00000 0.00000 30 5YY 0.00005 -0.00190 0.00000 0.00000 0.00000 31 5ZZ 0.00006 -0.00360 0.00000 0.00000 0.00000 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00001 -0.00002 -0.00003 0.00000 37 2PX 0.00000 -0.00014 -0.00016 -0.00021 0.00000 38 2PY 0.00000 -0.00015 -0.00025 -0.00014 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 40 3S 0.00000 0.00038 0.00027 -0.00017 0.00000 41 3PX 0.00008 -0.00291 -0.00075 -0.00138 0.00000 42 3PY 0.00012 -0.00385 -0.00203 -0.00085 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00034 44 4XX 0.00000 -0.00001 0.00001 -0.00003 0.00000 45 4YY 0.00000 -0.00008 -0.00013 -0.00002 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 -0.00019 -0.00010 -0.00010 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 49 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 50 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 -0.00002 0.00000 -0.00007 -0.00019 52 2PX 0.00000 0.00000 -0.00012 0.00000 0.00000 53 2PY 0.00000 -0.00035 0.00000 0.00002 -0.00071 54 2PZ 0.00001 -0.00097 0.00000 -0.00070 -0.00114 55 3S -0.00007 0.00242 0.00000 0.00018 0.00046 56 3PX 0.00000 0.00000 -0.00122 0.00000 0.00000 57 3PY 0.00010 -0.00326 0.00000 -0.00002 -0.00240 58 3PZ 0.00026 -0.00828 0.00000 -0.00236 -0.00240 59 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 60 4YY 0.00000 -0.00003 0.00000 0.00001 -0.00010 61 4ZZ 0.00001 -0.00049 0.00000 -0.00031 -0.00016 62 4XY 0.00000 0.00000 -0.00003 0.00000 0.00000 63 4XZ 0.00000 0.00000 -0.00010 0.00000 0.00000 64 4YZ 0.00001 -0.00044 0.00000 -0.00001 -0.00037 65 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00000 -0.00007 0.00006 0.00001 0.00000 71 3PX 0.00000 0.00004 0.00008 0.00004 0.00000 72 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00004 0.00002 0.00000 0.00000 82 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00001 -0.00001 0.00000 0.00000 84 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00004 0.00002 0.00000 0.00000 86 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S 0.00000 -0.00007 0.00006 0.00001 0.00000 92 3PX 0.00000 0.00004 0.00008 0.00004 0.00000 93 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00004 0.00002 0.00000 0.00000 103 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00001 -0.00001 0.00000 0.00000 105 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00004 0.00002 0.00000 0.00000 107 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00002 0.00000 -0.00007 -0.00019 109 2PX 0.00000 0.00000 -0.00012 0.00000 0.00000 110 2PY 0.00000 -0.00035 0.00000 0.00002 -0.00071 111 2PZ 0.00001 -0.00097 0.00000 -0.00070 -0.00113 112 3S -0.00007 0.00242 0.00000 0.00018 0.00046 113 3PX 0.00000 0.00000 -0.00122 0.00000 0.00000 114 3PY 0.00010 -0.00328 0.00000 -0.00002 -0.00241 115 3PZ 0.00026 -0.00826 0.00000 -0.00237 -0.00238 116 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 117 4YY 0.00000 -0.00003 0.00000 0.00001 -0.00010 118 4ZZ 0.00001 -0.00049 0.00000 -0.00031 -0.00015 119 4XY 0.00000 0.00000 -0.00003 0.00000 0.00000 120 4XZ 0.00000 0.00000 -0.00010 0.00000 0.00000 121 4YZ 0.00001 -0.00045 0.00000 -0.00001 -0.00037 21 22 23 24 25 21 3S 1.26282 22 3PX 0.00000 0.59799 23 3PY 0.00000 0.00000 0.57220 24 3PZ 0.00000 0.00000 0.00000 0.64983 25 4S 0.01926 0.00000 0.00000 0.00000 0.02803 26 4PX 0.00000 0.06275 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.02569 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00652 0.00000 29 5XX -0.02147 0.00000 0.00000 0.00000 0.00124 30 5YY -0.03296 0.00000 0.00000 0.00000 0.00087 31 5ZZ -0.01376 0.00000 0.00000 0.00000 -0.00264 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 O 1S 0.00012 -0.00012 -0.00026 0.00000 0.00044 36 2S -0.00348 0.00260 0.00437 0.00000 -0.00812 37 2PX 0.00886 0.01100 0.02020 0.00000 0.00157 38 2PY 0.01154 0.02455 0.00972 0.00000 -0.00020 39 2PZ 0.00000 0.00000 0.00000 0.00297 0.00000 40 3S -0.02210 -0.01996 -0.00494 0.00000 -0.02183 41 3PX 0.01897 0.00870 0.02245 0.00000 0.00246 42 3PY 0.03016 0.03582 0.00851 0.00000 -0.00119 43 3PZ 0.00000 0.00000 0.00000 0.00890 0.00000 44 4XX 0.00019 -0.00021 0.00054 0.00000 -0.00011 45 4YY 0.00252 0.00497 0.00116 0.00000 0.00000 46 4ZZ -0.00045 -0.00001 -0.00006 0.00000 0.00021 47 4XY 0.00247 0.00149 0.00120 0.00000 0.00001 48 4XZ 0.00000 0.00000 0.00000 0.00039 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00051 0.00000 50 4 O 1S 0.00029 0.00000 -0.00025 -0.00071 0.00088 51 2S -0.00582 0.00000 0.00419 0.01208 -0.01510 52 2PX 0.00000 0.01431 0.00000 0.00000 0.00000 53 2PY 0.01210 0.00000 -0.00015 0.03407 0.00059 54 2PZ 0.03454 0.00000 0.03300 0.04262 0.00110 55 3S -0.05733 0.00000 -0.01312 -0.03949 -0.03934 56 3PX 0.00000 0.03395 0.00000 0.00000 0.00000 57 3PY 0.02146 0.00000 0.00370 0.03827 0.00121 58 3PZ 0.05653 0.00000 0.03719 0.02565 0.00244 59 4XX -0.00068 0.00000 -0.00005 -0.00030 0.00028 60 4YY 0.00087 0.00000 -0.00040 0.00378 0.00034 61 4ZZ 0.00712 0.00000 0.00605 0.00407 0.00014 62 4XY 0.00000 0.00079 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00259 0.00000 0.00000 0.00000 64 4YZ 0.00321 0.00000 0.00001 0.00361 -0.00001 65 5 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 66 2S -0.00016 -0.00055 -0.00004 0.00000 0.00056 67 2PX -0.00074 -0.00148 -0.00053 0.00000 -0.00174 68 2PY -0.00014 -0.00025 0.00002 0.00000 0.00020 69 2PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 70 3S 0.00182 -0.00201 -0.00041 0.00000 0.00310 71 3PX -0.00006 -0.00032 -0.00144 0.00000 -0.00248 72 3PY -0.00033 -0.00019 0.00042 0.00000 0.00027 73 3PZ 0.00000 0.00000 0.00000 -0.00019 0.00000 74 4XX 0.00003 0.00027 0.00000 0.00000 -0.00026 75 4YY 0.00000 -0.00002 0.00000 0.00000 0.00003 76 4ZZ -0.00001 -0.00001 0.00000 0.00000 0.00008 77 4XY 0.00005 0.00015 -0.00002 0.00000 0.00003 78 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 H 1S -0.00003 -0.00009 0.00000 -0.00001 0.00030 81 2S -0.00118 -0.00112 0.00000 -0.00031 0.00034 82 7 H 1S 0.00000 0.00001 0.00000 0.00000 0.00005 83 2S 0.00043 0.00090 0.00023 0.00000 0.00014 84 8 H 1S -0.00003 -0.00009 0.00000 -0.00001 0.00030 85 2S -0.00118 -0.00112 0.00000 -0.00031 0.00035 86 9 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 87 2S -0.00016 -0.00055 -0.00004 0.00000 0.00056 88 2PX -0.00074 -0.00148 -0.00053 0.00000 -0.00174 89 2PY -0.00014 -0.00025 0.00002 0.00000 0.00020 90 2PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 91 3S 0.00182 -0.00201 -0.00041 0.00000 0.00310 92 3PX -0.00006 -0.00032 -0.00144 0.00000 -0.00248 93 3PY -0.00033 -0.00019 0.00042 0.00000 0.00027 94 3PZ 0.00000 0.00000 0.00000 -0.00019 0.00000 95 4XX 0.00003 0.00027 0.00000 0.00000 -0.00026 96 4YY 0.00000 -0.00002 0.00000 0.00000 0.00003 97 4ZZ -0.00001 -0.00001 0.00000 0.00000 0.00008 98 4XY 0.00005 0.00015 -0.00002 0.00000 0.00003 99 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 10 H 1S -0.00003 -0.00009 0.00000 -0.00001 0.00030 102 2S -0.00119 -0.00112 0.00000 -0.00031 0.00034 103 11 H 1S 0.00000 0.00001 0.00000 0.00000 0.00005 104 2S 0.00043 0.00090 0.00023 0.00000 0.00014 105 12 H 1S -0.00003 -0.00009 0.00000 -0.00001 0.00030 106 2S -0.00118 -0.00111 0.00000 -0.00031 0.00035 107 13 O 1S 0.00029 0.00000 -0.00025 -0.00071 0.00088 108 2S -0.00582 0.00000 0.00422 0.01205 -0.01510 109 2PX 0.00000 0.01430 0.00000 0.00000 0.00000 110 2PY 0.01219 0.00000 -0.00015 0.03423 0.00059 111 2PZ 0.03445 0.00000 0.03317 0.04229 0.00110 112 3S -0.05733 0.00000 -0.01322 -0.03940 -0.03932 113 3PX 0.00000 0.03394 0.00000 0.00000 0.00000 114 3PY 0.02161 0.00000 0.00360 0.03845 0.00122 115 3PZ 0.05638 0.00000 0.03737 0.02538 0.00244 116 4XX -0.00068 0.00000 -0.00005 -0.00030 0.00028 117 4YY 0.00089 0.00000 -0.00040 0.00381 0.00034 118 4ZZ 0.00709 0.00000 0.00607 0.00402 0.00014 119 4XY 0.00000 0.00080 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00258 0.00000 0.00000 0.00000 121 4YZ 0.00323 0.00000 0.00002 0.00361 -0.00001 26 27 28 29 30 26 4PX 0.09497 27 4PY 0.00000 0.10741 28 4PZ 0.00000 0.00000 0.09494 29 5XX 0.00000 0.00000 0.00000 0.02667 30 5YY 0.00000 0.00000 0.00000 0.00150 0.03273 31 5ZZ 0.00000 0.00000 0.00000 -0.00830 -0.01068 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 O 1S 0.00108 0.00025 0.00000 -0.00001 -0.00006 36 2S -0.01265 -0.00364 0.00000 0.00029 0.00161 37 2PX -0.00017 -0.00119 0.00000 -0.00037 0.00450 38 2PY -0.00314 0.00040 0.00000 0.00756 -0.00088 39 2PZ 0.00000 0.00000 0.01150 0.00000 0.00000 40 3S -0.04749 -0.02317 0.00000 0.00056 0.00988 41 3PX 0.00298 -0.00775 0.00000 -0.00053 0.01145 42 3PY -0.01169 0.00556 0.00000 0.01668 -0.00219 43 3PZ 0.00000 0.00000 0.03280 0.00000 0.00000 44 4XX 0.00035 0.00085 0.00000 -0.00018 0.00008 45 4YY 0.00055 -0.00067 0.00000 0.00099 -0.00023 46 4ZZ 0.00106 0.00138 0.00000 -0.00012 -0.00009 47 4XY 0.00000 0.00000 0.00000 -0.00010 0.00017 48 4XZ 0.00000 0.00000 0.00019 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00041 0.00000 0.00000 50 4 O 1S 0.00000 0.00023 0.00063 0.00000 0.00003 51 2S 0.00000 -0.00287 -0.00826 -0.00061 -0.00056 52 2PX 0.01705 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.01094 0.00483 -0.00078 -0.00046 54 2PZ 0.00000 0.00349 -0.00241 -0.00086 0.00142 55 3S 0.00000 -0.01494 -0.03971 -0.00388 -0.00315 56 3PX 0.04383 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00000 0.03386 0.01002 -0.00422 -0.00467 58 3PZ 0.00000 0.00636 0.00255 -0.00408 0.00431 59 4XX 0.00000 0.00053 0.00115 0.00009 0.00006 60 4YY 0.00000 -0.00100 0.00368 -0.00003 -0.00015 61 4ZZ 0.00000 0.00256 -0.00105 -0.00009 0.00099 62 4XY 0.00025 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00096 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00032 0.00001 -0.00017 -0.00007 65 5 C 1S 0.00011 0.00000 0.00000 0.00000 0.00000 66 2S 0.00038 0.00002 0.00000 0.00004 -0.00001 67 2PX 0.00169 -0.00057 0.00000 0.00038 -0.00006 68 2PY -0.00056 -0.00021 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 -0.00081 0.00000 0.00000 70 3S -0.00361 -0.00045 0.00000 0.00018 -0.00008 71 3PX 0.00455 -0.00034 0.00000 0.00128 -0.00108 72 3PY -0.00088 0.00036 0.00000 0.00017 0.00000 73 3PZ 0.00000 0.00000 -0.00148 0.00000 0.00000 74 4XX 0.00001 -0.00020 0.00000 0.00005 0.00000 75 4YY 0.00019 0.00003 0.00000 0.00000 0.00000 76 4ZZ -0.00006 0.00005 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00004 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00016 0.00000 0.00000 79 4YZ 0.00000 0.00000 -0.00003 0.00000 0.00000 80 6 H 1S -0.00025 -0.00001 -0.00054 0.00000 0.00000 81 2S 0.00074 -0.00003 -0.00229 -0.00029 0.00003 82 7 H 1S 0.00005 -0.00005 0.00000 0.00000 0.00000 83 2S 0.00038 -0.00055 0.00000 0.00002 0.00001 84 8 H 1S -0.00023 -0.00001 -0.00053 0.00000 0.00000 85 2S 0.00081 -0.00005 -0.00228 -0.00030 0.00004 86 9 C 1S 0.00011 0.00000 0.00000 0.00000 0.00000 87 2S 0.00038 0.00002 0.00000 0.00004 -0.00001 88 2PX 0.00169 -0.00057 0.00000 0.00038 -0.00006 89 2PY -0.00056 -0.00021 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 -0.00081 0.00000 0.00000 91 3S -0.00361 -0.00045 0.00000 0.00018 -0.00008 92 3PX 0.00455 -0.00034 0.00000 0.00128 -0.00108 93 3PY -0.00088 0.00036 0.00000 0.00017 0.00000 94 3PZ 0.00000 0.00000 -0.00148 0.00000 0.00000 95 4XX 0.00001 -0.00020 0.00000 0.00005 0.00000 96 4YY 0.00019 0.00003 0.00000 0.00000 0.00000 97 4ZZ -0.00006 0.00005 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00004 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00016 0.00000 0.00000 100 4YZ 0.00000 0.00000 -0.00003 0.00000 0.00000 101 10 H 1S -0.00025 -0.00001 -0.00054 0.00000 0.00000 102 2S 0.00074 -0.00004 -0.00229 -0.00029 0.00003 103 11 H 1S 0.00005 -0.00005 0.00000 0.00000 0.00000 104 2S 0.00038 -0.00055 0.00000 0.00002 0.00001 105 12 H 1S -0.00023 -0.00001 -0.00054 0.00000 0.00000 106 2S 0.00081 -0.00004 -0.00229 -0.00030 0.00004 107 13 O 1S 0.00000 0.00023 0.00063 0.00000 0.00003 108 2S 0.00000 -0.00290 -0.00824 -0.00061 -0.00056 109 2PX 0.01707 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.01087 0.00486 -0.00078 -0.00049 111 2PZ 0.00000 0.00351 -0.00238 -0.00086 0.00150 112 3S 0.00000 -0.01505 -0.03960 -0.00388 -0.00311 113 3PX 0.04388 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.03371 0.01006 -0.00424 -0.00471 115 3PZ 0.00000 0.00639 0.00264 -0.00406 0.00445 116 4XX 0.00000 0.00053 0.00114 0.00009 0.00006 117 4YY 0.00000 -0.00101 0.00369 -0.00003 -0.00015 118 4ZZ 0.00000 0.00258 -0.00106 -0.00009 0.00100 119 4XY 0.00026 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00096 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00032 0.00001 -0.00017 -0.00007 31 32 33 34 35 31 5ZZ 0.05699 32 5XY 0.00000 0.04668 33 5XZ 0.00000 0.00000 0.03866 34 5YZ 0.00000 0.00000 0.00000 0.05241 35 3 O 1S 0.00000 -0.00021 0.00000 0.00000 2.07615 36 2S -0.00024 0.00460 0.00000 0.00000 -0.04253 37 2PX -0.00061 0.00818 0.00000 0.00000 0.00000 38 2PY -0.00081 0.00673 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00215 0.00262 0.00000 40 3S -0.00514 0.01041 0.00000 0.00000 -0.04087 41 3PX -0.00647 0.00529 0.00000 0.00000 0.00000 42 3PY -0.00720 0.00481 0.00000 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00609 0.00613 0.00000 44 4XX 0.00006 -0.00026 0.00000 0.00000 -0.00073 45 4YY -0.00009 0.00037 0.00000 0.00000 -0.00044 46 4ZZ 0.00012 -0.00023 0.00000 0.00000 -0.00040 47 4XY -0.00009 0.00073 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00005 0.00015 0.00000 49 4YZ 0.00000 0.00000 0.00049 0.00023 0.00000 50 4 O 1S -0.00038 0.00000 0.00000 -0.00045 0.00000 51 2S 0.00634 0.00000 0.00000 0.00667 0.00000 52 2PX 0.00000 0.00429 0.00938 0.00000 0.00000 53 2PY 0.01820 0.00000 0.00000 -0.00143 0.00000 54 2PZ -0.00184 0.00000 0.00000 0.02056 0.00000 55 3S 0.01619 0.00000 0.00000 0.00867 0.00000 56 3PX 0.00000 0.00665 0.01724 0.00000 0.00001 57 3PY 0.02451 0.00000 0.00000 0.00137 0.00001 58 3PZ -0.00292 0.00000 0.00000 0.00947 0.00000 59 4XX -0.00026 0.00000 0.00000 -0.00027 0.00000 60 4YY 0.00094 0.00000 0.00000 -0.00032 0.00000 61 4ZZ -0.00134 0.00000 0.00000 0.00125 0.00000 62 4XY 0.00000 0.00005 0.00070 0.00000 0.00000 63 4XZ 0.00000 0.00076 0.00123 0.00000 0.00000 64 4YZ 0.00113 0.00000 0.00000 0.00004 0.00000 65 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00002 0.00000 0.00000 -0.00002 67 2PX 0.00001 -0.00014 0.00000 0.00000 -0.00055 68 2PY 0.00000 0.00000 0.00000 0.00000 -0.00005 69 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 70 3S -0.00006 0.00007 0.00000 0.00000 0.00082 71 3PX 0.00038 -0.00046 0.00000 0.00000 -0.00011 72 3PY -0.00004 -0.00013 0.00000 0.00000 -0.00005 73 3PZ 0.00000 0.00000 -0.00025 -0.00003 0.00000 74 4XX 0.00000 0.00001 0.00000 0.00000 -0.00008 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 -0.00006 78 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00013 0.00000 0.00002 0.00000 -0.00006 82 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00002 0.00004 0.00000 0.00000 0.00013 84 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00013 0.00000 0.00002 0.00000 -0.00006 86 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 88 2PX 0.00001 -0.00014 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 91 3S -0.00006 0.00007 0.00000 0.00000 0.00000 92 3PX 0.00038 -0.00046 0.00000 0.00000 0.00000 93 3PY -0.00004 -0.00013 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 -0.00025 -0.00003 0.00000 95 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00013 0.00000 0.00002 0.00000 0.00000 103 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00002 0.00004 0.00000 0.00000 0.00000 105 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00013 0.00000 0.00002 0.00000 0.00000 107 13 O 1S -0.00038 0.00000 0.00000 -0.00046 0.00000 108 2S 0.00630 0.00000 0.00000 0.00670 0.00000 109 2PX 0.00000 0.00432 0.00935 0.00000 0.00000 110 2PY 0.01824 0.00000 0.00000 -0.00141 0.00000 111 2PZ -0.00194 0.00000 0.00000 0.02057 0.00000 112 3S 0.01610 0.00000 0.00000 0.00871 0.00000 113 3PX 0.00000 0.00670 0.01719 0.00000 0.00001 114 3PY 0.02460 0.00000 0.00000 0.00132 0.00001 115 3PZ -0.00304 0.00000 0.00000 0.00946 0.00000 116 4XX -0.00026 0.00000 0.00000 -0.00027 0.00000 117 4YY 0.00095 0.00000 0.00000 -0.00032 0.00000 118 4ZZ -0.00134 0.00000 0.00000 0.00124 0.00000 119 4XY 0.00000 0.00005 0.00070 0.00000 0.00000 120 4XZ 0.00000 0.00076 0.00122 0.00000 0.00000 121 4YZ 0.00112 0.00000 0.00000 0.00005 0.00000 36 37 38 39 40 36 2S 0.51904 37 2PX 0.00000 0.53521 38 2PY 0.00000 0.00000 0.65982 39 2PZ 0.00000 0.00000 0.00000 0.83239 40 3S 0.45382 0.00000 0.00000 0.00000 0.76363 41 3PX 0.00000 0.14953 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.21841 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.29420 0.00000 44 4XX 0.00618 0.00000 0.00000 0.00000 0.00743 45 4YY -0.00415 0.00000 0.00000 0.00000 -0.01178 46 4ZZ -0.00530 0.00000 0.00000 0.00000 -0.00869 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00008 52 2PX 0.00000 0.00000 0.00000 0.00000 -0.00045 53 2PY 0.00000 0.00000 0.00000 0.00000 -0.00071 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00013 55 3S 0.00012 0.00000 -0.00014 -0.00043 0.00098 56 3PX -0.00008 -0.00010 -0.00090 -0.00019 -0.00318 57 3PY -0.00024 -0.00051 -0.00061 -0.00095 -0.00569 58 3PZ 0.00007 -0.00003 -0.00049 -0.00007 0.00146 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 -0.00009 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00008 62 4XY 0.00000 0.00000 0.00000 0.00000 -0.00005 63 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00007 64 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00006 65 5 C 1S -0.00001 -0.00018 -0.00004 0.00000 0.00062 66 2S 0.00033 0.01113 0.00215 0.00000 -0.00925 67 2PX 0.01155 0.04155 0.01051 0.00000 0.01382 68 2PY 0.00124 0.00877 -0.00042 0.00000 -0.00152 69 2PZ 0.00000 0.00000 0.00000 -0.00025 0.00000 70 3S -0.01365 0.00518 0.00334 0.00000 -0.04240 71 3PX 0.00145 0.00919 0.00480 0.00000 -0.00713 72 3PY 0.00049 0.00224 0.00084 0.00000 -0.00168 73 3PZ 0.00000 0.00000 0.00000 0.00309 0.00000 74 4XX 0.00222 0.00356 0.00253 0.00000 0.00309 75 4YY -0.00005 -0.00031 0.00006 0.00000 -0.00007 76 4ZZ -0.00012 -0.00040 -0.00011 0.00000 -0.00059 77 4XY 0.00145 0.00261 0.00001 0.00000 0.00164 78 4XZ 0.00000 0.00000 0.00000 0.00199 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00044 0.00000 80 6 H 1S -0.00002 -0.00008 -0.00007 -0.00010 -0.00028 81 2S 0.00083 -0.00163 -0.00232 -0.00285 0.00483 82 7 H 1S -0.00009 -0.00014 -0.00003 0.00000 -0.00275 83 2S -0.00199 -0.00243 -0.00051 0.00000 -0.00929 84 8 H 1S -0.00002 -0.00008 -0.00008 -0.00009 -0.00028 85 2S 0.00083 -0.00164 -0.00237 -0.00279 0.00483 86 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00002 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S 0.00000 0.00001 0.00000 0.00000 0.00000 92 3PX 0.00001 0.00005 0.00000 0.00000 0.00038 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 103 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 105 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 107 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00008 109 2PX 0.00000 0.00000 0.00000 0.00000 -0.00045 110 2PY 0.00000 0.00000 0.00000 0.00000 -0.00071 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00013 112 3S 0.00011 0.00000 -0.00014 -0.00043 0.00097 113 3PX -0.00008 -0.00010 -0.00091 -0.00019 -0.00319 114 3PY -0.00024 -0.00051 -0.00061 -0.00094 -0.00571 115 3PZ 0.00007 -0.00002 -0.00048 -0.00006 0.00147 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 -0.00009 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00008 119 4XY 0.00000 0.00000 0.00000 0.00000 -0.00005 120 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00007 121 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00006 41 42 43 44 45 41 3PX 0.17313 42 3PY 0.00000 0.29324 43 3PZ 0.00000 0.00000 0.41639 44 4XX 0.00000 0.00000 0.00000 0.00113 45 4YY 0.00000 0.00000 0.00000 -0.00021 0.00329 46 4ZZ 0.00000 0.00000 0.00000 0.00006 -0.00014 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 O 1S 0.00000 0.00000 0.00001 0.00000 0.00000 51 2S 0.00007 -0.00013 -0.00012 0.00000 0.00000 52 2PX -0.00015 -0.00116 -0.00012 0.00000 0.00000 53 2PY -0.00082 -0.00078 -0.00087 0.00000 0.00000 54 2PZ 0.00004 -0.00055 -0.00003 0.00000 0.00000 55 3S 0.00020 -0.00067 -0.00359 0.00003 -0.00004 56 3PX -0.00034 -0.00665 -0.00042 0.00003 -0.00001 57 3PY -0.00451 -0.00287 -0.00594 0.00006 0.00003 58 3PZ 0.00047 -0.00273 -0.00012 0.00000 -0.00008 59 4XX 0.00000 0.00005 0.00007 0.00000 0.00000 60 4YY -0.00006 -0.00001 0.00002 0.00000 0.00000 61 4ZZ 0.00007 -0.00002 0.00007 0.00000 0.00000 62 4XY 0.00000 -0.00006 0.00004 0.00000 0.00000 63 4XZ -0.00001 -0.00012 -0.00001 0.00000 0.00000 64 4YZ -0.00005 -0.00002 -0.00004 0.00000 0.00000 65 5 C 1S -0.00238 -0.00069 0.00000 -0.00013 -0.00001 66 2S 0.02346 0.00587 0.00000 0.00184 0.00032 67 2PX 0.04222 0.01659 0.00000 -0.00143 0.00188 68 2PY 0.01053 -0.00626 0.00000 0.00145 0.00000 69 2PZ 0.00000 0.00000 -0.00622 0.00000 0.00000 70 3S 0.00791 0.00842 0.00000 0.00134 0.00097 71 3PX 0.00792 0.00804 0.00000 -0.00113 0.00216 72 3PY 0.00283 -0.00032 0.00000 0.00083 -0.00020 73 3PZ 0.00000 0.00000 0.00291 0.00000 0.00000 74 4XX 0.00378 0.00370 0.00000 -0.00003 0.00030 75 4YY -0.00094 -0.00053 0.00000 0.00010 -0.00003 76 4ZZ -0.00217 -0.00089 0.00000 -0.00003 -0.00002 77 4XY 0.00122 0.00073 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00371 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00092 0.00000 0.00000 80 6 H 1S -0.00126 -0.00186 -0.00274 0.00001 -0.00001 81 2S -0.00436 -0.00907 -0.01203 0.00003 -0.00040 82 7 H 1S -0.00284 -0.00062 0.00000 0.00021 0.00000 83 2S -0.00830 -0.00204 0.00000 0.00061 0.00015 84 8 H 1S -0.00127 -0.00191 -0.00268 0.00001 -0.00001 85 2S -0.00440 -0.00929 -0.01177 0.00003 -0.00040 86 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00001 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00005 0.00000 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S 0.00014 -0.00005 0.00000 0.00000 0.00000 92 3PX 0.00053 0.00008 0.00000 -0.00002 0.00000 93 3PY 0.00004 -0.00002 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00002 0.00001 0.00001 0.00000 0.00000 103 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00004 0.00000 0.00000 0.00000 0.00000 105 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00002 0.00001 0.00001 0.00000 0.00000 107 13 O 1S 0.00000 0.00000 0.00001 0.00000 0.00000 108 2S 0.00007 -0.00013 -0.00012 0.00000 0.00000 109 2PX -0.00016 -0.00117 -0.00012 0.00000 0.00000 110 2PY -0.00083 -0.00078 -0.00086 0.00000 0.00000 111 2PZ 0.00005 -0.00053 -0.00003 0.00000 0.00000 112 3S 0.00020 -0.00069 -0.00358 0.00002 -0.00004 113 3PX -0.00036 -0.00669 -0.00041 0.00003 -0.00001 114 3PY -0.00454 -0.00292 -0.00587 0.00006 0.00003 115 3PZ 0.00048 -0.00267 -0.00012 0.00000 -0.00008 116 4XX 0.00000 0.00005 0.00007 0.00000 0.00000 117 4YY -0.00006 -0.00001 0.00003 0.00000 0.00000 118 4ZZ 0.00007 -0.00002 0.00007 0.00000 0.00000 119 4XY 0.00000 -0.00006 0.00004 0.00000 0.00000 120 4XZ -0.00001 -0.00012 -0.00001 0.00000 0.00000 121 4YZ -0.00005 -0.00002 -0.00004 0.00000 0.00000 46 47 48 49 50 46 4ZZ 0.00077 47 4XY 0.00000 0.00195 48 4XZ 0.00000 0.00000 0.00029 49 4YZ 0.00000 0.00000 0.00000 0.00197 50 4 O 1S 0.00000 0.00000 0.00000 0.00000 2.07976 51 2S 0.00000 0.00000 0.00000 0.00000 -0.04373 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 0.00002 0.00001 -0.00003 -0.00008 -0.04232 56 3PX 0.00009 0.00000 0.00001 0.00007 0.00000 57 3PY 0.00015 -0.00001 0.00003 -0.00005 0.00000 58 3PZ -0.00002 0.00001 -0.00001 -0.00001 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 -0.00043 60 4YY 0.00000 0.00000 0.00000 0.00000 -0.00043 61 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00048 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 5 C 1S 0.00000 -0.00010 0.00000 0.00000 0.00000 66 2S -0.00020 0.00124 0.00000 0.00000 0.00000 67 2PX -0.00031 0.00275 0.00000 0.00000 0.00000 68 2PY -0.00004 0.00015 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00122 0.00021 0.00000 70 3S -0.00054 0.00044 0.00000 0.00000 0.00000 71 3PX -0.00013 0.00023 0.00000 0.00000 0.00000 72 3PY 0.00008 0.00032 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00056 0.00016 0.00000 74 4XX -0.00007 0.00011 0.00000 0.00000 0.00000 75 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00001 -0.00001 0.00000 0.00000 0.00000 77 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 -0.00007 0.00014 0.00000 79 4YZ 0.00000 0.00000 -0.00006 0.00000 0.00000 80 6 H 1S 0.00000 0.00004 0.00005 0.00000 0.00000 81 2S 0.00011 0.00002 0.00015 -0.00008 -0.00001 82 7 H 1S 0.00000 0.00004 0.00000 0.00000 0.00000 83 2S -0.00007 0.00011 0.00000 0.00000 0.00000 84 8 H 1S 0.00000 0.00004 0.00005 0.00000 0.00000 85 2S 0.00011 0.00002 0.00015 -0.00008 0.00000 86 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 107 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00003 0.00001 -0.00003 -0.00008 0.00000 113 3PX 0.00009 0.00000 0.00001 0.00007 0.00000 114 3PY 0.00015 -0.00001 0.00003 -0.00004 0.00000 115 3PZ -0.00002 0.00001 -0.00001 -0.00001 0.00001 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.52352 52 2PX 0.00000 0.70200 53 2PY 0.00000 0.00000 0.69063 54 2PZ 0.00000 0.00000 0.00000 0.58901 55 3S 0.46193 0.00000 0.00000 0.00000 0.80529 56 3PX 0.00000 0.24718 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.22203 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.16460 0.00000 59 4XX -0.00412 0.00000 0.00000 0.00000 -0.00664 60 4YY -0.00404 0.00000 0.00000 0.00000 -0.00995 61 4ZZ -0.00222 0.00000 0.00000 0.00000 -0.01081 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 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 70 3S -0.00003 -0.00017 -0.00001 0.00003 -0.00054 71 3PX 0.00009 0.00016 0.00009 0.00000 0.00035 72 3PY -0.00002 -0.00007 0.00000 0.00002 -0.00025 73 3PZ -0.00003 -0.00024 -0.00003 0.00001 0.00007 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 81 2S 0.00016 0.00069 0.00009 -0.00001 0.00191 82 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00003 0.00000 0.00000 -0.00010 86 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 91 3S -0.00003 -0.00017 -0.00001 0.00003 -0.00053 92 3PX 0.00009 0.00015 0.00009 0.00000 0.00033 93 3PY -0.00002 -0.00008 0.00000 0.00002 -0.00025 94 3PZ -0.00002 -0.00024 -0.00003 0.00001 0.00007 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00003 0.00000 0.00000 -0.00010 103 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 106 2S 0.00016 0.00069 0.00008 -0.00001 0.00188 107 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00018 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 -0.00002 -0.00081 112 3S 0.00018 0.00000 0.00000 -0.00080 0.00154 113 3PX 0.00000 -0.00042 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 -0.00004 0.00000 0.00001 115 3PZ -0.00011 0.00000 0.00000 -0.00398 -0.00589 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00007 118 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00025 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 3PX 0.34926 57 3PY 0.00000 0.28953 58 3PZ 0.00000 0.00000 0.19204 59 4XX 0.00000 0.00000 0.00000 0.00043 60 4YY 0.00000 0.00000 0.00000 0.00010 0.00264 61 4ZZ 0.00000 0.00000 0.00000 0.00004 -0.00040 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 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00007 0.00001 -0.00002 0.00000 0.00000 67 2PX -0.00002 0.00008 -0.00003 0.00000 0.00000 68 2PY -0.00005 0.00000 0.00000 0.00000 0.00000 69 2PZ -0.00010 0.00000 0.00001 0.00000 0.00000 70 3S -0.00139 -0.00016 0.00011 0.00001 0.00000 71 3PX 0.00068 0.00055 -0.00012 0.00000 0.00000 72 3PY -0.00039 -0.00001 0.00005 0.00001 0.00000 73 3PZ -0.00154 -0.00014 0.00003 0.00000 -0.00001 74 4XX -0.00001 -0.00001 0.00000 0.00000 0.00000 75 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 H 1S -0.00010 0.00003 0.00000 0.00000 0.00000 81 2S 0.00437 0.00057 -0.00001 -0.00003 -0.00001 82 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00002 -0.00005 0.00000 0.00000 0.00000 84 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00041 -0.00003 -0.00004 0.00000 0.00000 86 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00007 0.00001 -0.00002 0.00000 0.00000 88 2PX -0.00002 0.00008 -0.00003 0.00000 0.00000 89 2PY -0.00005 0.00000 0.00000 0.00000 0.00000 90 2PZ -0.00010 0.00000 0.00001 0.00000 0.00000 91 3S -0.00138 -0.00015 0.00010 0.00001 0.00000 92 3PX 0.00064 0.00055 -0.00013 0.00000 0.00000 93 3PY -0.00043 -0.00001 0.00005 0.00001 0.00000 94 3PZ -0.00152 -0.00014 0.00003 0.00000 -0.00001 95 4XX -0.00001 -0.00001 0.00000 0.00000 0.00000 96 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00039 -0.00004 -0.00004 0.00000 0.00000 103 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00001 -0.00005 0.00000 0.00000 0.00000 105 12 H 1S -0.00010 0.00003 0.00000 0.00000 0.00000 106 2S 0.00435 0.00055 -0.00001 -0.00003 -0.00001 107 13 O 1S 0.00000 0.00000 0.00001 0.00000 0.00000 108 2S 0.00000 0.00000 -0.00011 0.00000 0.00000 109 2PX -0.00042 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 -0.00004 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 -0.00398 0.00000 0.00000 112 3S 0.00000 -0.00001 -0.00586 0.00000 0.00007 113 3PX -0.00506 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.00047 0.00001 0.00000 0.00000 115 3PZ 0.00000 -0.00001 -0.02104 0.00006 0.00023 116 4XX 0.00000 0.00000 0.00006 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00023 0.00000 0.00000 118 4ZZ 0.00000 0.00000 -0.00008 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ -0.00008 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 61 62 63 64 65 61 4ZZ 0.00350 62 4XY 0.00000 0.00090 63 4XZ 0.00000 0.00000 0.00268 64 4YZ 0.00000 0.00000 0.00000 0.00175 65 5 C 1S 0.00000 0.00000 0.00000 0.00000 2.05008 66 2S 0.00000 0.00000 0.00000 0.00000 -0.01275 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00001 -0.00001 -0.00002 0.00000 -0.03054 71 3PX -0.00001 0.00000 0.00001 0.00001 0.00000 72 3PY 0.00001 0.00000 -0.00001 0.00000 0.00000 73 3PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00122 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00148 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00151 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00183 81 2S -0.00004 0.00001 0.00001 0.00000 -0.00061 82 7 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00189 83 2S 0.00000 0.00000 0.00000 0.00000 -0.00119 84 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00183 85 2S 0.00000 0.00000 -0.00001 0.00000 -0.00061 86 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S 0.00001 -0.00001 -0.00002 0.00000 0.00000 92 3PX -0.00001 0.00000 0.00001 0.00001 0.00000 93 3PY 0.00001 0.00000 -0.00001 0.00000 0.00000 94 3PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 103 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00004 0.00001 0.00001 0.00000 0.00000 107 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00025 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 -0.00008 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 -0.00002 0.00000 115 3PZ -0.00007 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 2S 0.31652 67 2PX 0.00000 0.29352 68 2PY 0.00000 0.00000 0.43416 69 2PZ 0.00000 0.00000 0.00000 0.45084 70 3S 0.22196 0.00000 0.00000 0.00000 0.26196 71 3PX 0.00000 0.06097 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.10438 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.10985 0.00000 74 4XX -0.00419 0.00000 0.00000 0.00000 -0.00508 75 4YY 0.00064 0.00000 0.00000 0.00000 0.00114 76 4ZZ 0.00072 0.00000 0.00000 0.00000 0.00292 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 H 1S 0.03050 0.00149 0.02932 0.07040 0.04169 81 2S 0.01083 0.00062 0.01558 0.03949 0.01637 82 7 H 1S 0.03195 0.03375 0.06791 0.00000 0.03965 83 2S 0.01706 0.01604 0.03822 0.00000 0.02360 84 8 H 1S 0.03049 0.00153 0.03022 0.06945 0.04165 85 2S 0.01085 0.00064 0.01610 0.03899 0.01630 86 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 109 2PX 0.00000 0.00000 0.00000 0.00000 -0.00017 110 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 112 3S -0.00001 0.00000 -0.00001 0.00002 -0.00053 113 3PX -0.00007 -0.00002 -0.00005 -0.00010 -0.00138 114 3PY 0.00001 0.00008 0.00000 0.00000 -0.00015 115 3PZ -0.00002 -0.00003 0.00000 0.00001 0.00009 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 119 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 120 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 3PX 0.04304 72 3PY 0.00000 0.08076 73 3PZ 0.00000 0.00000 0.08491 74 4XX 0.00000 0.00000 0.00000 0.00277 75 4YY 0.00000 0.00000 0.00000 -0.00017 0.00079 76 4ZZ 0.00000 0.00000 0.00000 -0.00047 0.00005 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 H 1S 0.00079 0.01785 0.04123 -0.00121 -0.00010 81 2S 0.00030 0.01348 0.03394 -0.00247 -0.00001 82 7 H 1S 0.02107 0.04064 0.00000 -0.00005 0.00248 83 2S 0.01493 0.03611 0.00000 0.00082 0.00182 84 8 H 1S 0.00081 0.01838 0.04065 -0.00120 -0.00005 85 2S 0.00031 0.01388 0.03351 -0.00247 0.00007 86 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00009 -0.00002 -0.00002 0.00000 0.00000 109 2PX 0.00015 -0.00008 -0.00024 0.00000 0.00000 110 2PY 0.00009 0.00000 -0.00003 0.00000 0.00000 111 2PZ 0.00000 0.00002 0.00001 0.00000 0.00000 112 3S 0.00033 -0.00025 0.00007 0.00000 0.00000 113 3PX 0.00063 -0.00044 -0.00151 -0.00001 0.00001 114 3PY 0.00055 -0.00001 -0.00014 -0.00001 0.00000 115 3PZ -0.00013 0.00005 0.00003 0.00000 0.00000 116 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 118 4ZZ -0.00001 0.00001 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 120 4XZ 0.00001 -0.00001 -0.00001 0.00000 0.00000 121 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 4ZZ 0.00153 77 4XY 0.00000 0.00210 78 4XZ 0.00000 0.00000 0.00112 79 4YZ 0.00000 0.00000 0.00000 0.00170 80 6 H 1S 0.00307 0.00005 0.00039 0.00364 0.21422 81 2S 0.00261 0.00003 0.00011 0.00077 0.09772 82 7 H 1S -0.00089 0.00434 0.00000 0.00000 -0.00045 83 2S -0.00236 0.00078 0.00000 0.00000 -0.00605 84 8 H 1S 0.00296 0.00005 0.00039 0.00369 -0.00052 85 2S 0.00252 0.00003 0.00011 0.00078 -0.00744 86 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2S 0.12868 82 7 H 1S -0.00635 0.21446 83 2S -0.01614 0.09476 0.10657 84 8 H 1S -0.00744 -0.00045 -0.00605 0.21426 85 2S -0.02155 -0.00636 -0.01620 0.09780 0.12886 86 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 13 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 108 2S 0.00000 0.00000 0.00000 0.00000 0.00016 109 2PX -0.00003 0.00000 0.00000 0.00000 0.00069 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00008 111 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 112 3S -0.00010 0.00000 0.00000 0.00002 0.00187 113 3PX -0.00039 0.00000 0.00001 -0.00010 0.00436 114 3PY -0.00004 0.00000 -0.00005 0.00003 0.00055 115 3PZ -0.00003 0.00000 0.00000 0.00000 -0.00001 116 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 117 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 118 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00004 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 120 4XZ -0.00001 0.00000 0.00000 0.00000 0.00001 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 9 C 1S 2.05008 87 2S -0.01275 0.31652 88 2PX 0.00000 0.00000 0.29352 89 2PY 0.00000 0.00000 0.00000 0.43416 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.45084 91 3S -0.03054 0.22196 0.00000 0.00000 0.00000 92 3PX 0.00000 0.00000 0.06097 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.10438 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.10985 95 4XX -0.00122 -0.00419 0.00000 0.00000 0.00000 96 4YY -0.00148 0.00064 0.00000 0.00000 0.00000 97 4ZZ -0.00151 0.00072 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 10 H 1S -0.00183 0.03049 0.00151 0.02962 0.07008 102 2S -0.00061 0.01083 0.00063 0.01575 0.03932 103 11 H 1S -0.00189 0.03195 0.03375 0.06791 0.00000 104 2S -0.00119 0.01706 0.01604 0.03822 0.00000 105 12 H 1S -0.00183 0.03049 0.00152 0.02992 0.06977 106 2S -0.00061 0.01085 0.00063 0.01593 0.03917 107 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.00001 0.00000 -0.00001 0.00002 113 3PX 0.00000 -0.00007 -0.00002 -0.00005 -0.00010 114 3PY 0.00000 0.00001 0.00008 0.00000 0.00000 115 3PZ 0.00000 -0.00002 -0.00003 0.00000 0.00001 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 3S 0.26196 92 3PX 0.00000 0.04304 93 3PY 0.00000 0.00000 0.08076 94 3PZ 0.00000 0.00000 0.00000 0.08491 95 4XX -0.00508 0.00000 0.00000 0.00000 0.00277 96 4YY 0.00114 0.00000 0.00000 0.00000 -0.00017 97 4ZZ 0.00292 0.00000 0.00000 0.00000 -0.00047 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 10 H 1S 0.04169 0.00080 0.01803 0.04104 -0.00120 102 2S 0.01636 0.00030 0.01362 0.03379 -0.00247 103 11 H 1S 0.03965 0.02107 0.04064 0.00000 -0.00005 104 2S 0.02360 0.01493 0.03612 0.00000 0.00082 105 12 H 1S 0.04166 0.00081 0.01820 0.04084 -0.00120 106 2S 0.01631 0.00031 0.01374 0.03366 -0.00247 107 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S -0.00003 0.00009 -0.00002 -0.00003 0.00000 109 2PX -0.00017 0.00016 -0.00007 -0.00024 0.00000 110 2PY -0.00001 0.00009 0.00000 -0.00003 0.00000 111 2PZ 0.00003 0.00000 0.00002 0.00001 0.00000 112 3S -0.00054 0.00035 -0.00025 0.00007 0.00000 113 3PX -0.00139 0.00067 -0.00040 -0.00153 -0.00001 114 3PY -0.00016 0.00055 -0.00001 -0.00014 -0.00001 115 3PZ 0.00010 -0.00012 0.00005 0.00003 0.00000 116 4XX 0.00001 0.00000 0.00001 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 118 4ZZ 0.00001 -0.00001 0.00001 0.00000 0.00000 119 4XY -0.00001 0.00000 0.00000 -0.00001 0.00000 120 4XZ -0.00002 0.00001 -0.00001 -0.00001 0.00000 121 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 96 97 98 99 100 96 4YY 0.00079 97 4ZZ 0.00005 0.00153 98 4XY 0.00000 0.00000 0.00210 99 4XZ 0.00000 0.00000 0.00000 0.00112 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00170 101 10 H 1S -0.00009 0.00304 0.00005 0.00039 0.00366 102 2S 0.00002 0.00258 0.00003 0.00011 0.00078 103 11 H 1S 0.00248 -0.00089 0.00434 0.00000 0.00000 104 2S 0.00182 -0.00236 0.00078 0.00000 0.00000 105 12 H 1S -0.00007 0.00300 0.00005 0.00039 0.00367 106 2S 0.00004 0.00255 0.00003 0.00011 0.00078 107 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 113 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 10 H 1S 0.21423 102 2S 0.09773 0.12870 103 11 H 1S -0.00045 -0.00635 0.21446 104 2S -0.00605 -0.01614 0.09476 0.10657 105 12 H 1S -0.00052 -0.00744 -0.00045 -0.00605 0.21426 106 2S -0.00744 -0.02155 -0.00636 -0.01620 0.09779 107 13 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 108 2S 0.00000 0.00016 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00069 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00009 0.00000 0.00000 0.00000 111 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 112 3S 0.00002 0.00190 0.00000 0.00000 0.00000 113 3PX -0.00010 0.00437 0.00000 0.00002 0.00000 114 3PY 0.00003 0.00057 0.00000 -0.00005 0.00000 115 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 116 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 117 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 118 4ZZ 0.00000 -0.00004 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 2S 0.12884 107 13 O 1S 0.00000 2.07976 108 2S 0.00000 -0.04373 0.52353 109 2PX -0.00003 0.00000 0.00000 0.70201 110 2PY 0.00000 0.00000 0.00000 0.00000 0.69025 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00010 -0.04232 0.46193 0.00000 0.00000 113 3PX -0.00040 0.00000 0.00000 0.24716 0.00000 114 3PY -0.00003 0.00000 0.00000 0.00000 0.22180 115 3PZ -0.00004 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 -0.00043 -0.00412 0.00000 0.00000 117 4YY 0.00000 -0.00043 -0.00403 0.00000 0.00000 118 4ZZ 0.00000 -0.00048 -0.00222 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 2PZ 0.58939 112 3S 0.00000 0.80525 113 3PX 0.00000 0.00000 0.34920 114 3PY 0.00000 0.00000 0.00000 0.28913 115 3PZ 0.16481 0.00000 0.00000 0.00000 0.19241 116 4XX 0.00000 -0.00664 0.00000 0.00000 0.00000 117 4YY 0.00000 -0.00996 0.00000 0.00000 0.00000 118 4ZZ 0.00000 -0.01080 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4XX 0.00043 117 4YY 0.00010 0.00265 118 4ZZ 0.00004 -0.00040 0.00350 119 4XY 0.00000 0.00000 0.00000 0.00090 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00267 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 121 4YZ 0.00174 Gross orbital populations: 1 1 1 O 1S 1.99241 2 2S 0.91526 3 2PX 0.80783 4 2PY 0.94701 5 2PZ 1.14161 6 3S 0.96558 7 3PX 0.41669 8 3PY 0.56203 9 3PZ 0.71040 10 4XX 0.01950 11 4YY 0.00038 12 4ZZ -0.01241 13 4XY 0.01290 14 4XZ 0.00317 15 4YZ 0.00382 16 2 S 1S 1.99860 17 2S 1.98820 18 2PX 1.98818 19 2PY 1.98819 20 2PZ 1.98912 21 3S 1.33202 22 3PX 0.83818 23 3PY 0.81123 24 3PZ 0.86883 25 4S -0.10322 26 4PX 0.14638 27 4PY 0.15050 28 4PZ 0.11834 29 5XX 0.02049 30 5YY 0.03153 31 5ZZ 0.09913 32 5XY 0.14984 33 5XZ 0.11278 34 5YZ 0.16177 35 3 O 1S 1.99241 36 2S 0.91526 37 2PX 0.80783 38 2PY 0.94701 39 2PZ 1.14160 40 3S 0.96558 41 3PX 0.41670 42 3PY 0.56203 43 3PZ 0.71040 44 4XX 0.01950 45 4YY 0.00038 46 4ZZ -0.01241 47 4XY 0.01290 48 4XZ 0.00317 49 4YZ 0.00382 50 4 O 1S 1.99265 51 2S 0.92733 52 2PX 0.99053 53 2PY 0.98340 54 2PZ 0.87691 55 3S 1.00480 56 3PX 0.66987 57 3PY 0.59043 58 3PZ 0.44751 59 4XX -0.00978 60 4YY -0.00448 61 4ZZ 0.00842 62 4XY 0.00253 63 4XZ 0.00758 64 4YZ 0.00870 65 5 C 1S 1.99180 66 2S 0.69149 67 2PX 0.54412 68 2PY 0.74868 69 2PZ 0.77294 70 3S 0.59778 71 3PX 0.17225 72 3PY 0.32917 73 3PZ 0.34508 74 4XX 0.00406 75 4YY 0.00367 76 4ZZ 0.00689 77 4XY 0.01519 78 4XZ 0.00806 79 4YZ 0.01186 80 6 H 1S 0.52777 81 2S 0.28234 82 7 H 1S 0.52841 83 2S 0.28054 84 8 H 1S 0.52782 85 2S 0.28249 86 9 C 1S 1.99180 87 2S 0.69149 88 2PX 0.54412 89 2PY 0.74868 90 2PZ 0.77294 91 3S 0.59778 92 3PX 0.17225 93 3PY 0.32917 94 3PZ 0.34508 95 4XX 0.00406 96 4YY 0.00366 97 4ZZ 0.00689 98 4XY 0.01519 99 4XZ 0.00806 100 4YZ 0.01186 101 10 H 1S 0.52778 102 2S 0.28235 103 11 H 1S 0.52841 104 2S 0.28054 105 12 H 1S 0.52782 106 2S 0.28247 107 13 O 1S 1.99265 108 2S 0.92734 109 2PX 0.99053 110 2PY 0.98301 111 2PZ 0.87731 112 3S 1.00477 113 3PX 0.66982 114 3PY 0.58987 115 3PZ 0.44805 116 4XX -0.00978 117 4YY -0.00443 118 4ZZ 0.00837 119 4XY 0.00255 120 4XZ 0.00756 121 4YZ 0.00870 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.307147 0.188015 -0.044676 -0.043725 0.001218 -0.000027 2 S 0.188015 13.443801 0.188015 0.450020 -0.007640 -0.004525 3 O -0.044676 0.188015 8.307147 -0.043759 0.218271 -0.033153 4 O -0.043725 0.450020 -0.043759 8.173526 -0.003149 0.007669 5 C 0.001218 -0.007640 0.218271 -0.003149 4.916265 0.368323 6 H -0.000027 -0.004525 -0.033153 0.007669 0.368323 0.538343 7 H -0.000046 0.001631 -0.029883 -0.000033 0.384800 -0.028977 8 H -0.000028 -0.004419 -0.033166 -0.000621 0.368224 -0.036946 9 C 0.218271 -0.007639 0.001218 -0.003226 -0.000033 0.000004 10 H -0.033152 -0.004516 -0.000028 -0.000603 0.000004 0.000000 11 H -0.029883 0.001631 -0.000046 -0.000037 0.000001 0.000000 12 H -0.033167 -0.004428 -0.000028 0.007603 0.000004 -0.000002 13 O -0.043763 0.450129 -0.043729 -0.047246 -0.003244 -0.000600 7 8 9 10 11 12 1 O -0.000046 -0.000028 0.218271 -0.033152 -0.029883 -0.033167 2 S 0.001631 -0.004419 -0.007639 -0.004516 0.001631 -0.004428 3 O -0.029883 -0.033166 0.001218 -0.000028 -0.000046 -0.000028 4 O -0.000033 -0.000621 -0.003226 -0.000603 -0.000037 0.007603 5 C 0.384800 0.368224 -0.000033 0.000004 0.000001 0.000004 6 H -0.028977 -0.036946 0.000004 0.000000 0.000000 -0.000002 7 H 0.510540 -0.029052 0.000001 0.000000 0.000000 0.000000 8 H -0.029052 0.538718 0.000004 -0.000002 0.000000 0.000000 9 C 0.000001 0.000004 4.916265 0.368304 0.384800 0.368242 10 H 0.000000 -0.000002 0.368304 0.538380 -0.028982 -0.036946 11 H 0.000000 0.000000 0.384800 -0.028982 0.510540 -0.029047 12 H 0.000000 0.000000 0.368242 -0.036946 -0.029047 0.538681 13 O -0.000038 0.007599 -0.003167 0.007665 -0.000034 -0.000618 13 1 O -0.043763 2 S 0.450129 3 O -0.043729 4 O -0.047246 5 C -0.003244 6 H -0.000600 7 H -0.000038 8 H 0.007599 9 C -0.003167 10 H 0.007665 11 H -0.000034 12 H -0.000618 13 O 8.173371 Mulliken atomic charges: 1 1 O -0.486183 2 S 1.309925 3 O -0.486183 4 O -0.496418 5 C -0.243044 6 H 0.189892 7 H 0.191057 8 H 0.189689 9 C -0.243045 10 H 0.189874 11 H 0.191057 12 H 0.189707 13 O -0.496327 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.486183 2 S 1.309925 3 O -0.486183 4 O -0.496418 5 C 0.327593 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.327593 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 O -0.496327 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.911560 2 S 2.329882 3 O -0.911559 4 O -0.746382 5 C 0.482358 6 H 0.000036 7 H 0.010838 8 H -0.000241 9 C 0.482357 10 H 0.000022 11 H 0.010838 12 H -0.000226 13 O -0.746363 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.911560 2 S 2.329882 3 O -0.911559 4 O -0.746382 5 C 0.492991 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.492991 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 O -0.746363 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 842.2148 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -1.1895 Z= 0.0008 Tot= 1.1895 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.6022 YY= -51.8130 ZZ= -52.3049 XY= 0.0000 XZ= 0.0101 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.3045 YY= -6.9063 ZZ= -7.3982 XY= 0.0000 XZ= 0.0101 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -2.3031 ZZZ= -0.0085 XYY= -0.0001 XXY= -5.6323 XXZ= 0.0018 XZZ= 0.0000 YZZ= -4.1199 YYZ= 0.0053 XYZ= 0.0217 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.4398 YYYY= -181.3020 ZZZZ= -166.4299 XXXY= 0.0000 XXXZ= 0.0425 YYYX= -0.0002 YYYZ= 0.0129 ZZZX= -0.0247 ZZZY= -0.0032 XXYY= -135.2939 XXZZ= -139.4416 YYZZ= -61.2091 XXYZ= 0.0024 YYXZ= 0.0408 ZZXY= 0.0001 N-N= 4.568169234966D+02 E-N=-2.751203065224D+03 KE= 7.739054001088D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -89.16548 120.98194 2 (A)--O -19.21619 29.02381 3 (A)--O -19.21619 29.02843 4 (A)--O -19.16499 29.02885 5 (A)--O -19.16499 29.02744 6 (A)--O -10.26255 15.88458 7 (A)--O -10.26254 15.88395 8 (A)--O -8.18495 18.52995 9 (A)--O -6.15037 17.51949 10 (A)--O -6.15019 17.51689 11 (A)--O -6.14790 17.51486 12 (A)--O -1.17967 2.56746 13 (A)--O -1.06701 2.64511 14 (A)--O -1.04949 2.83081 15 (A)--O -1.02271 2.92974 16 (A)--O -0.77267 1.91184 17 (A)--O -0.71399 1.68671 18 (A)--O -0.62275 2.40547 19 (A)--O -0.56963 1.95713 20 (A)--O -0.52972 2.38571 21 (A)--O -0.50560 1.94987 22 (A)--O -0.48257 1.25764 23 (A)--O -0.48019 1.52330 24 (A)--O -0.45479 1.92329 25 (A)--O -0.45373 1.85537 26 (A)--O -0.41485 1.73482 27 (A)--O -0.40959 1.92995 28 (A)--O -0.35950 2.04978 29 (A)--O -0.35393 2.18550 30 (A)--O -0.35180 2.03270 31 (A)--O -0.34127 2.31186 32 (A)--O -0.31056 2.42863 33 (A)--O -0.29712 2.50979 34 (A)--V 0.02556 3.40767 35 (A)--V 0.05544 3.13997 36 (A)--V 0.06729 2.09170 37 (A)--V 0.11119 1.11533 38 (A)--V 0.11851 2.21861 39 (A)--V 0.12269 1.56037 40 (A)--V 0.12663 1.40869 41 (A)--V 0.13536 2.23550 42 (A)--V 0.15050 1.14173 43 (A)--V 0.15987 1.04268 44 (A)--V 0.18187 2.27773 45 (A)--V 0.20536 2.42945 46 (A)--V 0.33351 1.55219 47 (A)--V 0.35480 2.35334 48 (A)--V 0.39581 2.27971 49 (A)--V 0.42168 2.06553 50 (A)--V 0.45948 2.09422 51 (A)--V 0.49030 2.44138 52 (A)--V 0.53665 1.91370 53 (A)--V 0.56110 2.32581 54 (A)--V 0.56121 1.81699 55 (A)--V 0.63198 2.70957 56 (A)--V 0.67188 2.02395 57 (A)--V 0.69910 2.74537 58 (A)--V 0.77290 2.50544 59 (A)--V 0.77908 2.69941 60 (A)--V 0.80817 2.64596 61 (A)--V 0.81770 2.56450 62 (A)--V 0.84086 2.75320 63 (A)--V 0.84889 2.56011 64 (A)--V 0.85861 2.86823 65 (A)--V 0.88999 2.68691 66 (A)--V 0.89698 2.70107 67 (A)--V 0.92189 2.68273 68 (A)--V 0.98580 3.20623 69 (A)--V 0.99564 2.88798 70 (A)--V 0.99718 2.88676 71 (A)--V 1.01787 3.19128 72 (A)--V 1.06027 3.28646 73 (A)--V 1.07242 3.57733 74 (A)--V 1.09214 3.15537 75 (A)--V 1.09292 3.33065 76 (A)--V 1.14020 2.76642 77 (A)--V 1.18279 4.44120 78 (A)--V 1.23272 3.75041 79 (A)--V 1.24473 2.66114 80 (A)--V 1.35523 2.91570 81 (A)--V 1.42862 2.75155 82 (A)--V 1.46235 2.64110 83 (A)--V 1.50149 2.77791 84 (A)--V 1.52002 2.80818 85 (A)--V 1.53358 2.77676 86 (A)--V 1.61122 3.37259 87 (A)--V 1.66667 2.91329 88 (A)--V 1.71739 2.82161 89 (A)--V 1.71835 2.90461 90 (A)--V 1.74388 2.97267 91 (A)--V 1.79533 2.86005 92 (A)--V 1.79690 2.87883 93 (A)--V 1.80545 2.99471 94 (A)--V 1.82262 2.97426 95 (A)--V 1.97321 3.80860 96 (A)--V 1.97656 3.83901 97 (A)--V 2.07543 3.41301 98 (A)--V 2.07938 3.51311 99 (A)--V 2.08844 3.62752 100 (A)--V 2.09924 3.50251 101 (A)--V 2.11453 3.57478 102 (A)--V 2.12284 3.49999 103 (A)--V 2.18080 3.49660 104 (A)--V 2.27821 4.04852 105 (A)--V 2.28127 3.67314 106 (A)--V 2.29647 3.88227 107 (A)--V 2.33123 3.69137 108 (A)--V 2.35455 3.74781 109 (A)--V 2.44641 4.30803 110 (A)--V 2.52724 4.44029 111 (A)--V 2.73900 4.64310 112 (A)--V 2.76966 4.71597 113 (A)--V 2.77491 4.97782 114 (A)--V 2.80490 5.15202 115 (A)--V 3.67783 10.24338 116 (A)--V 3.79408 10.41851 117 (A)--V 3.93014 11.56415 118 (A)--V 4.00231 11.06205 119 (A)--V 4.07085 11.64521 120 (A)--V 4.21254 10.15432 121 (A)--V 4.25893 10.47320 Total kinetic energy from orbitals= 7.739054001088D+02 Exact polarizability: 62.184 0.000 42.769 -0.009 -0.004 44.489 Approx polarizability: 71.075 0.000 67.891 -0.043 -0.005 72.885 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000059928 0.000005544 0.000114760 2 16 -0.000139212 0.000000855 0.000129464 3 8 -0.000111017 -0.000005942 -0.000067254 4 8 0.000131149 -0.000366149 -0.000118860 5 6 0.000046597 0.000003691 0.000175590 6 1 0.000003757 -0.000004198 -0.000035928 7 1 -0.000043832 0.000000447 -0.000023935 8 1 0.000004162 0.000003538 -0.000036120 9 6 -0.000172173 -0.000005819 -0.000058618 10 1 0.000036395 0.000004332 -0.000001043 11 1 0.000021007 0.000000502 0.000045329 12 1 0.000036129 -0.000003438 -0.000001787 13 8 0.000127110 0.000366637 -0.000121598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366637 RMS 0.000110595 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000060( 1) 0.000006( 14) 0.000115( 27) 2 S -0.000139( 2) 0.000001( 15) 0.000129( 28) 3 O -0.000111( 3) -0.000006( 16) -0.000067( 29) 4 O 0.000131( 4) -0.000366( 17) -0.000119( 30) 5 C 0.000047( 5) 0.000004( 18) 0.000176( 31) 6 H 0.000004( 6) -0.000004( 19) -0.000036( 32) 7 H -0.000044( 7) 0.000000( 20) -0.000024( 33) 8 H 0.000004( 8) 0.000004( 21) -0.000036( 34) 9 C -0.000172( 9) -0.000006( 22) -0.000059( 35) 10 H 0.000036( 10) 0.000004( 23) -0.000001( 36) 11 H 0.000021( 11) 0.000001( 24) 0.000045( 37) 12 H 0.000036( 12) -0.000003( 25) -0.000002( 38) 13 O 0.000127( 13) 0.000367( 26) -0.000122( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000366637 RMS 0.000110595 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. 121 basis functions, 244 primitive gaussians, 121 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 456.8169234966 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 121 RedAO= T NBF= 121 NBsUse= 121 1.00D-06 NBFU= 121 The nuclear repulsion energy is now 456.8169235329 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) = -778.816562378 A.U. after 9 cycles Convg = 0.6294D-08 -V/T = 2.0063 S**2 = 0.0000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 121 NOA= 33 NOB= 33 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.22D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 49.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.16547 -19.21890 -19.21352 -19.16500 -19.16499 Alpha occ. eigenvalues -- -10.26935 -10.25575 -8.18494 -6.15040 -6.15015 Alpha occ. eigenvalues -- -6.14790 -1.17972 -1.06727 -1.04923 -1.02272 Alpha occ. eigenvalues -- -0.77309 -0.71374 -0.62281 -0.56956 -0.52978 Alpha occ. eigenvalues -- -0.50626 -0.48259 -0.48094 -0.45421 -0.45300 Alpha occ. eigenvalues -- -0.41661 -0.40781 -0.36038 -0.35404 -0.35099 Alpha occ. eigenvalues -- -0.34102 -0.31063 -0.29694 Alpha virt. eigenvalues -- 0.02537 0.05542 0.06671 0.10825 0.11885 Alpha virt. eigenvalues -- 0.12183 0.12693 0.13730 0.15028 0.16017 Alpha virt. eigenvalues -- 0.18316 0.20591 0.33348 0.35471 0.39578 Alpha virt. eigenvalues -- 0.42176 0.45845 0.49112 0.53512 0.56125 Alpha virt. eigenvalues -- 0.56269 0.63204 0.67101 0.70002 0.77253 Alpha virt. eigenvalues -- 0.77881 0.80759 0.81703 0.84131 0.84965 Alpha virt. eigenvalues -- 0.85873 0.88994 0.89616 0.92285 0.98593 Alpha virt. eigenvalues -- 0.99585 0.99723 1.01787 1.05981 1.07289 Alpha virt. eigenvalues -- 1.09103 1.09384 1.14038 1.18278 1.23271 Alpha virt. eigenvalues -- 1.24474 1.35523 1.42808 1.46274 1.50162 Alpha virt. eigenvalues -- 1.51987 1.53356 1.61134 1.66671 1.71742 Alpha virt. eigenvalues -- 1.71823 1.74396 1.79533 1.79690 1.80544 Alpha virt. eigenvalues -- 1.82261 1.96917 1.98059 2.07485 2.07766 Alpha virt. eigenvalues -- 2.08995 2.09933 2.11471 2.12320 2.18089 Alpha virt. eigenvalues -- 2.27798 2.28000 2.29793 2.33025 2.35556 Alpha virt. eigenvalues -- 2.44641 2.52728 2.73843 2.77024 2.77490 Alpha virt. eigenvalues -- 2.80489 3.67780 3.79408 3.93013 4.00228 Alpha virt. eigenvalues -- 4.07083 4.21187 4.25965 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.308072 0.183774 -0.044670 -0.043468 0.001160 -0.000028 2 S 0.183774 13.443997 0.192172 0.449986 -0.007711 -0.004591 3 O -0.044670 0.192172 8.306297 -0.044010 0.214792 -0.032957 4 O -0.043468 0.449986 -0.044010 8.173515 -0.003119 0.007473 5 C 0.001160 -0.007711 0.214792 -0.003119 4.921776 0.368917 6 H -0.000028 -0.004591 -0.032957 0.007473 0.368917 0.533466 7 H -0.000045 0.001564 -0.029378 -0.000033 0.385161 -0.028203 8 H -0.000029 -0.004480 -0.032969 -0.000615 0.368818 -0.036414 9 C 0.221634 -0.007563 0.001277 -0.003260 -0.000033 0.000004 10 H -0.033352 -0.004439 -0.000027 -0.000608 0.000004 0.000000 11 H -0.030390 0.001700 -0.000047 -0.000037 0.000001 0.000000 12 H -0.033367 -0.004354 -0.000028 0.007802 0.000004 -0.000002 13 O -0.043505 0.450076 -0.043980 -0.047244 -0.003212 -0.000594 7 8 9 10 11 12 1 O -0.000045 -0.000029 0.221634 -0.033352 -0.030390 -0.033367 2 S 0.001564 -0.004480 -0.007563 -0.004439 0.001700 -0.004354 3 O -0.029378 -0.032969 0.001277 -0.000027 -0.000047 -0.000028 4 O -0.000033 -0.000615 -0.003260 -0.000608 -0.000037 0.007802 5 C 0.385161 0.368818 -0.000033 0.000004 0.000001 0.000004 6 H -0.028203 -0.036414 0.000004 0.000000 0.000000 -0.000002 7 H 0.501556 -0.028275 0.000001 0.000000 0.000000 0.000000 8 H -0.028275 0.533819 0.000004 -0.000002 0.000000 0.000000 9 C 0.000001 0.000004 4.911120 0.367655 0.384329 0.367594 10 H 0.000000 -0.000002 0.367655 0.543342 -0.029770 -0.037492 11 H 0.000000 0.000000 0.384329 -0.029770 0.519701 -0.029837 12 H 0.000000 0.000000 0.367594 -0.037492 -0.029837 0.543651 13 O -0.000038 0.007406 -0.003200 0.007867 -0.000034 -0.000624 13 1 O -0.043505 2 S 0.450076 3 O -0.043980 4 O -0.047244 5 C -0.003212 6 H -0.000594 7 H -0.000038 8 H 0.007406 9 C -0.003200 10 H 0.007867 11 H -0.000034 12 H -0.000624 13 O 8.173410 Mulliken atomic charges: 1 1 O -0.485787 2 S 1.309870 3 O -0.486471 4 O -0.496381 5 C -0.246560 6 H 0.192929 7 H 0.197689 8 H 0.192738 9 C -0.239561 10 H 0.186823 11 H 0.184384 12 H 0.186652 13 O -0.496327 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.485787 2 S 1.309870 3 O -0.486471 4 O -0.496381 5 C 0.336797 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.318299 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 O -0.496327 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.914579 2 S 2.329745 3 O -0.908343 4 O -0.746304 5 C 0.480739 6 H 0.003186 7 H 0.017732 8 H 0.002920 9 C 0.483759 10 H -0.003099 11 H 0.003943 12 H -0.003351 13 O -0.746348 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.914579 2 S 2.329745 3 O -0.908343 4 O -0.746304 5 C 0.504577 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.481252 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 O -0.746348 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 842.2167 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2987 Y= -1.1896 Z= 0.0008 Tot= 1.2265 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.6043 YY= -51.8132 ZZ= -52.3051 XY= 0.1109 XZ= 0.0102 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.3032 YY= -6.9057 ZZ= -7.3976 XY= 0.1109 XZ= 0.0102 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.1318 YYY= -2.3027 ZZZ= -0.0080 XYY= -0.4088 XXY= -5.6311 XXZ= 0.0007 XZZ= -0.2615 YZZ= -4.1198 YYZ= 0.0050 XYZ= 0.0216 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.4763 YYYY= -181.3035 ZZZZ= -166.4308 XXXY= 1.6974 XXXZ= 0.0435 YYYX= 0.4215 YYYZ= 0.0136 ZZZX= -0.0252 ZZZY= -0.0028 XXYY= -135.2995 XXZZ= -139.4450 YYZZ= -61.2093 XXYZ= 0.0038 YYXZ= 0.0415 ZZXY= -0.0662 N-N= 4.568169235329D+02 E-N=-2.751202973694D+03 KE= 7.739055175339D+02 Exact polarizability: 62.194 0.013 42.770 -0.009 -0.004 44.490 Approx polarizability: 71.093 0.100 67.893 -0.043 -0.005 72.888 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002937152 -0.000600362 0.000005528 2 16 -0.005319996 0.000201972 -0.000000347 3 8 0.003179921 0.000640161 -0.000005450 4 8 0.001299457 -0.000171888 -0.000362039 5 6 -0.001964220 0.000739275 0.000007224 6 1 0.000022481 -0.000188550 -0.000065077 7 1 0.000134420 0.000115262 0.000001071 8 1 0.000022883 -0.000189635 0.000063277 9 6 -0.001635105 -0.000553083 -0.000004559 10 1 -0.000019996 0.000137123 -0.000062589 11 1 0.000059040 -0.000096530 0.000000770 12 1 -0.000018700 0.000136958 0.000063073 13 8 0.001302662 -0.000170704 0.000359118 ------------------------------------------------------------------- Cartesian Forces: Max 0.005319996 RMS 0.001231133 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. 121 basis functions, 244 primitive gaussians, 121 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 456.8169234966 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 121 RedAO= T NBF= 121 NBsUse= 121 1.00D-06 NBFU= 121 The nuclear repulsion energy is now 456.8169234603 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) = -778.816562347 A.U. after 9 cycles Convg = 0.6265D-08 -V/T = 2.0063 S**2 = 0.0000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 121 NOA= 33 NOB= 33 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.49D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 49.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.16547 -19.21890 -19.21351 -19.16500 -19.16499 Alpha occ. eigenvalues -- -10.26935 -10.25574 -8.18494 -6.15040 -6.15015 Alpha occ. eigenvalues -- -6.14790 -1.17972 -1.06727 -1.04923 -1.02272 Alpha occ. eigenvalues -- -0.77309 -0.71374 -0.62281 -0.56956 -0.52978 Alpha occ. eigenvalues -- -0.50626 -0.48259 -0.48094 -0.45421 -0.45300 Alpha occ. eigenvalues -- -0.41661 -0.40781 -0.36038 -0.35404 -0.35099 Alpha occ. eigenvalues -- -0.34102 -0.31063 -0.29694 Alpha virt. eigenvalues -- 0.02537 0.05542 0.06671 0.10825 0.11885 Alpha virt. eigenvalues -- 0.12183 0.12693 0.13730 0.15028 0.16017 Alpha virt. eigenvalues -- 0.18316 0.20591 0.33348 0.35471 0.39578 Alpha virt. eigenvalues -- 0.42176 0.45845 0.49112 0.53512 0.56125 Alpha virt. eigenvalues -- 0.56270 0.63204 0.67101 0.70002 0.77253 Alpha virt. eigenvalues -- 0.77881 0.80759 0.81703 0.84131 0.84965 Alpha virt. eigenvalues -- 0.85873 0.88994 0.89616 0.92285 0.98593 Alpha virt. eigenvalues -- 0.99585 0.99723 1.01787 1.05981 1.07289 Alpha virt. eigenvalues -- 1.09103 1.09384 1.14038 1.18278 1.23271 Alpha virt. eigenvalues -- 1.24474 1.35523 1.42808 1.46274 1.50162 Alpha virt. eigenvalues -- 1.51987 1.53356 1.61134 1.66671 1.71742 Alpha virt. eigenvalues -- 1.71823 1.74396 1.79533 1.79690 1.80544 Alpha virt. eigenvalues -- 1.82261 1.96917 1.98059 2.07484 2.07767 Alpha virt. eigenvalues -- 2.08994 2.09933 2.11471 2.12320 2.18089 Alpha virt. eigenvalues -- 2.27799 2.28000 2.29793 2.33025 2.35556 Alpha virt. eigenvalues -- 2.44641 2.52728 2.73843 2.77024 2.77490 Alpha virt. eigenvalues -- 2.80489 3.67780 3.79408 3.93013 4.00228 Alpha virt. eigenvalues -- 4.07083 4.21187 4.25965 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.306297 0.192172 -0.044670 -0.043977 0.001277 -0.000027 2 S 0.192172 13.443997 0.183774 0.449967 -0.007564 -0.004447 3 O -0.044670 0.183774 8.308072 -0.043502 0.221633 -0.033353 4 O -0.043977 0.449967 -0.043502 8.173565 -0.003181 0.007870 5 C 0.001277 -0.007564 0.221633 -0.003181 4.911119 0.367674 6 H -0.000027 -0.004447 -0.033353 0.007870 0.367674 0.543297 7 H -0.000047 0.001700 -0.030390 -0.000033 0.384329 -0.029765 8 H -0.000028 -0.004346 -0.033366 -0.000627 0.367575 -0.037492 9 C 0.214793 -0.007711 0.001160 -0.003194 -0.000033 0.000004 10 H -0.032955 -0.004581 -0.000028 -0.000597 0.000004 0.000000 11 H -0.029378 0.001564 -0.000045 -0.000037 0.000001 0.000000 12 H -0.032971 -0.004490 -0.000029 0.007409 0.000004 -0.000002 13 O -0.044014 0.450095 -0.043471 -0.047244 -0.003278 -0.000606 7 8 9 10 11 12 1 O -0.000047 -0.000028 0.214793 -0.032955 -0.029378 -0.032971 2 S 0.001700 -0.004346 -0.007711 -0.004581 0.001564 -0.004490 3 O -0.030390 -0.033366 0.001160 -0.000028 -0.000045 -0.000029 4 O -0.000033 -0.000627 -0.003194 -0.000597 -0.000037 0.007409 5 C 0.384329 0.367575 -0.000033 0.000004 0.000001 0.000004 6 H -0.029765 -0.037492 0.000004 0.000000 0.000000 -0.000002 7 H 0.519701 -0.029843 0.000001 0.000000 0.000000 0.000000 8 H -0.029843 0.543695 0.000004 -0.000002 0.000000 0.000000 9 C 0.000001 0.000004 4.921776 0.368899 0.385162 0.368836 10 H 0.000000 -0.000002 0.368899 0.533497 -0.028207 -0.036414 11 H 0.000000 0.000000 0.385162 -0.028207 0.501556 -0.028271 12 H 0.000000 0.000000 0.368836 -0.036414 -0.028271 0.533788 13 O -0.000038 0.007799 -0.003137 0.007470 -0.000034 -0.000612 13 1 O -0.044014 2 S 0.450095 3 O -0.043471 4 O -0.047244 5 C -0.003278 6 H -0.000606 7 H -0.000038 8 H 0.007799 9 C -0.003137 10 H 0.007470 11 H -0.000034 12 H -0.000612 13 O 8.173359 Mulliken atomic charges: 1 1 O -0.486471 2 S 1.309870 3 O -0.485787 4 O -0.496419 5 C -0.239560 6 H 0.186845 7 H 0.184384 8 H 0.186630 9 C -0.246560 10 H 0.192916 11 H 0.197689 12 H 0.192752 13 O -0.496289 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.486471 2 S 1.309870 3 O -0.485787 4 O -0.496419 5 C 0.318299 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.336796 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 O -0.496289 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.908343 2 S 2.329745 3 O -0.914579 4 O -0.746367 5 C 0.483761 6 H -0.003081 7 H 0.003943 8 H -0.003370 9 C 0.480738 10 H 0.003175 11 H 0.017732 12 H 0.002932 13 O -0.746285 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.908343 2 S 2.329745 3 O -0.914579 4 O -0.746367 5 C 0.481253 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.504577 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 O -0.746285 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 842.2167 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2987 Y= -1.1896 Z= 0.0007 Tot= 1.2265 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.6043 YY= -51.8132 ZZ= -52.3051 XY= -0.1109 XZ= 0.0100 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.3032 YY= -6.9057 ZZ= -7.3976 XY= -0.1109 XZ= 0.0100 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.1315 YYY= -2.3027 ZZZ= -0.0091 XYY= 0.4086 XXY= -5.6311 XXZ= 0.0028 XZZ= 0.2615 YZZ= -4.1198 YYZ= 0.0055 XYZ= 0.0218 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.4763 YYYY= -181.3035 ZZZZ= -166.4308 XXXY= -1.6975 XXXZ= 0.0415 YYYX= -0.4219 YYYZ= 0.0122 ZZZX= -0.0242 ZZZY= -0.0036 XXYY= -135.2995 XXZZ= -139.4450 YYZZ= -61.2093 XXYZ= 0.0009 YYXZ= 0.0402 ZZXY= 0.0665 N-N= 4.568169234603D+02 E-N=-2.751202973666D+03 KE= 7.739055175770D+02 Exact polarizability: 62.194 -0.013 42.770 -0.009 -0.004 44.490 Approx polarizability: 71.093 -0.100 67.893 -0.044 -0.005 72.888 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.003179724 0.000639596 0.000005192 2 16 0.005321019 0.000201955 0.000002217 3 8 -0.002936962 -0.000599801 -0.000005976 4 8 -0.001303553 -0.000171122 -0.000358853 5 6 0.001635437 -0.000552923 -0.000000220 6 1 0.000019594 0.000136856 0.000063143 7 1 -0.000059079 -0.000096473 -0.000000020 8 1 0.000018851 0.000137139 -0.000062550 9 6 0.001964545 0.000739129 -0.000006341 10 1 -0.000022903 -0.000188838 0.000064705 11 1 -0.000134459 0.000115210 0.000000093 12 1 -0.000022706 -0.000189264 -0.000063685 13 8 -0.001300061 -0.000171465 0.000362296 ------------------------------------------------------------------- Cartesian Forces: Max 0.005321019 RMS 0.001231267 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. 121 basis functions, 244 primitive gaussians, 121 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 456.8169234966 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 121 RedAO= T NBF= 121 NBsUse= 121 1.00D-06 NBFU= 121 The nuclear repulsion energy is now 456.8169234966 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) = -778.817412064 A.U. after 9 cycles Convg = 0.5649D-08 -V/T = 2.0063 S**2 = 0.0000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 121 NOA= 33 NOB= 33 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.25D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 49.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.16612 -19.21554 -19.21554 -19.16615 -19.16614 Alpha occ. eigenvalues -- -10.26183 -10.26183 -8.18556 -6.15096 -6.15080 Alpha occ. eigenvalues -- -6.14856 -1.17992 -1.06623 -1.04972 -1.02396 Alpha occ. eigenvalues -- -0.77201 -0.71324 -0.62266 -0.56931 -0.53028 Alpha occ. eigenvalues -- -0.50576 -0.48207 -0.47918 -0.45552 -0.45249 Alpha occ. eigenvalues -- -0.41458 -0.40955 -0.35959 -0.35455 -0.35227 Alpha occ. eigenvalues -- -0.34133 -0.31074 -0.29800 Alpha virt. eigenvalues -- 0.02564 0.05490 0.06736 0.11169 0.11976 Alpha virt. eigenvalues -- 0.12217 0.12600 0.13579 0.15275 0.15913 Alpha virt. eigenvalues -- 0.18322 0.20495 0.33498 0.35252 0.39602 Alpha virt. eigenvalues -- 0.42092 0.45977 0.49101 0.53801 0.56084 Alpha virt. eigenvalues -- 0.56274 0.63167 0.67255 0.69928 0.77268 Alpha virt. eigenvalues -- 0.77698 0.80767 0.81948 0.84109 0.84816 Alpha virt. eigenvalues -- 0.85875 0.89123 0.89687 0.92278 0.98623 Alpha virt. eigenvalues -- 0.99601 0.99662 1.01537 1.06121 1.07285 Alpha virt. eigenvalues -- 1.09194 1.09284 1.14095 1.18168 1.23184 Alpha virt. eigenvalues -- 1.24639 1.35377 1.42926 1.46341 1.50156 Alpha virt. eigenvalues -- 1.52077 1.53468 1.61243 1.66549 1.71791 Alpha virt. eigenvalues -- 1.71853 1.74353 1.79402 1.79516 1.80408 Alpha virt. eigenvalues -- 1.82147 1.97388 1.97728 2.07563 2.07986 Alpha virt. eigenvalues -- 2.08896 2.09961 2.11342 2.12327 2.18066 Alpha virt. eigenvalues -- 2.27727 2.28213 2.29702 2.33186 2.35528 Alpha virt. eigenvalues -- 2.44720 2.52822 2.73993 2.77067 2.77338 Alpha virt. eigenvalues -- 2.80312 3.67914 3.79259 3.92905 4.00295 Alpha virt. eigenvalues -- 4.07015 4.21327 4.25980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.299799 0.190293 -0.044839 -0.043733 0.001209 -0.000027 2 S 0.190293 13.440848 0.190292 0.449267 -0.007509 -0.004743 3 O -0.044839 0.190292 8.299799 -0.043766 0.218787 -0.033241 4 O -0.043733 0.449267 -0.043766 8.178356 -0.003214 0.007706 5 C 0.001209 -0.007509 0.218787 -0.003214 4.916141 0.367364 6 H -0.000027 -0.004743 -0.033241 0.007706 0.367364 0.544251 7 H -0.000046 0.001694 -0.029445 -0.000033 0.385943 -0.028662 8 H -0.000028 -0.004636 -0.033259 -0.000617 0.367244 -0.037903 9 C 0.218787 -0.007509 0.001209 -0.003290 -0.000034 0.000004 10 H -0.033241 -0.004734 -0.000027 -0.000599 0.000004 0.000000 11 H -0.029445 0.001694 -0.000046 -0.000037 0.000001 0.000000 12 H -0.033259 -0.004645 -0.000028 0.007640 0.000004 -0.000002 13 O -0.043770 0.449371 -0.043736 -0.047172 -0.003308 -0.000596 7 8 9 10 11 12 1 O -0.000046 -0.000028 0.218787 -0.033241 -0.029445 -0.033259 2 S 0.001694 -0.004636 -0.007509 -0.004734 0.001694 -0.004645 3 O -0.029445 -0.033259 0.001209 -0.000027 -0.000046 -0.000028 4 O -0.000033 -0.000617 -0.003290 -0.000599 -0.000037 0.007640 5 C 0.385943 0.367244 -0.000034 0.000004 0.000001 0.000004 6 H -0.028662 -0.037903 0.000004 0.000000 0.000000 -0.000002 7 H 0.501112 -0.028744 0.000001 0.000000 0.000000 0.000000 8 H -0.028744 0.544729 0.000004 -0.000002 0.000000 0.000000 9 C 0.000001 0.000004 4.916141 0.367339 0.385943 0.367268 10 H 0.000000 -0.000002 0.367339 0.544321 -0.028670 -0.037903 11 H 0.000000 0.000000 0.385943 -0.028670 0.501112 -0.028737 12 H 0.000000 0.000000 0.367268 -0.037903 -0.028737 0.544659 13 O -0.000038 0.007637 -0.003232 0.007703 -0.000034 -0.000614 13 1 O -0.043770 2 S 0.449371 3 O -0.043736 4 O -0.047172 5 C -0.003308 6 H -0.000596 7 H -0.000038 8 H 0.007637 9 C -0.003232 10 H 0.007703 11 H -0.000034 12 H -0.000614 13 O 8.178221 Mulliken atomic charges: 1 1 O -0.481700 2 S 1.310317 3 O -0.481700 4 O -0.500507 5 C -0.242632 6 H 0.185849 7 H 0.198218 8 H 0.185576 9 C -0.242632 10 H 0.185808 11 H 0.198218 12 H 0.185616 13 O -0.500431 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.481700 2 S 1.310317 3 O -0.481700 4 O -0.500507 5 C 0.327011 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.327010 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 O -0.500431 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.904346 2 S 2.329036 3 O -0.904345 4 O -0.752782 5 C 0.482044 6 H -0.003135 7 H 0.017172 8 H -0.003470 9 C 0.482042 10 H -0.003168 11 H 0.017172 12 H -0.003436 13 O -0.752785 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.904346 2 S 2.329036 3 O -0.904345 4 O -0.752782 5 C 0.492611 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.492611 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 O -0.752785 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 842.1498 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -1.3949 Z= 0.0008 Tot= 1.3949 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.4715 YY= -51.7657 ZZ= -52.3954 XY= 0.0000 XZ= 0.0103 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.4060 YY= -6.8882 ZZ= -7.5178 XY= 0.0000 XZ= 0.0103 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -2.8162 ZZZ= -0.0086 XYY= -0.0001 XXY= -6.5670 XXZ= 0.0017 XZZ= 0.0000 YZZ= -4.3199 YYZ= 0.0054 XYZ= 0.0208 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.3481 YYYY= -181.1165 ZZZZ= -166.7520 XXXY= 0.0000 XXXZ= 0.0432 YYYX= -0.0002 YYYZ= 0.0138 ZZZX= -0.0244 ZZZY= -0.0029 XXYY= -134.3863 XXZZ= -139.7123 YYZZ= -61.3610 XXYZ= 0.0038 YYXZ= 0.0416 ZZXY= 0.0001 N-N= 4.568169234966D+02 E-N=-2.751198291658D+03 KE= 7.739035771689D+02 Exact polarizability: 62.196 0.000 42.723 -0.009 -0.004 44.546 Approx polarizability: 71.119 0.000 67.851 -0.043 -0.005 72.891 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000498710 0.001226951 0.000004429 2 16 0.000000509 -0.003669457 0.000001578 3 8 0.000498902 0.001227504 -0.000004217 4 8 -0.000002525 0.001086044 0.000058162 5 6 -0.000127399 -0.000329098 0.000003937 6 1 0.000033751 -0.000093624 0.000115873 7 1 0.000150277 0.000034522 0.000001546 8 1 0.000033645 -0.000091232 -0.000118343 9 6 0.000127727 -0.000329247 -0.000005638 10 1 -0.000034182 -0.000092804 -0.000116304 11 1 -0.000150317 0.000034473 0.000000087 12 1 -0.000033462 -0.000091976 0.000117887 13 8 0.000001785 0.001087943 -0.000058996 ------------------------------------------------------------------- Cartesian Forces: Max 0.003669457 RMS 0.000711358 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. 121 basis functions, 244 primitive gaussians, 121 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 456.8169234966 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 121 RedAO= T NBF= 121 NBsUse= 121 1.00D-06 NBFU= 121 The nuclear repulsion energy is now 456.8169234966 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) = -778.815643324 A.U. after 9 cycles Convg = 0.6410D-08 -V/T = 2.0063 S**2 = 0.0000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 121 NOA= 33 NOB= 33 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.45D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 49.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.16483 -19.21686 -19.21685 -19.16384 -19.16384 Alpha occ. eigenvalues -- -10.26327 -10.26327 -8.18433 -6.14978 -6.14958 Alpha occ. eigenvalues -- -6.14724 -1.17945 -1.06781 -1.04926 -1.02147 Alpha occ. eigenvalues -- -0.77334 -0.71475 -0.62287 -0.56996 -0.52919 Alpha occ. eigenvalues -- -0.50550 -0.48307 -0.48117 -0.45500 -0.45402 Alpha occ. eigenvalues -- -0.41514 -0.40968 -0.35944 -0.35326 -0.35139 Alpha occ. eigenvalues -- -0.34118 -0.31033 -0.29623 Alpha virt. eigenvalues -- 0.02545 0.05596 0.06713 0.11046 0.11716 Alpha virt. eigenvalues -- 0.12320 0.12734 0.13499 0.14842 0.16061 Alpha virt. eigenvalues -- 0.18059 0.20576 0.33203 0.35708 0.39559 Alpha virt. eigenvalues -- 0.42243 0.45918 0.48960 0.53528 0.55967 Alpha virt. eigenvalues -- 0.56137 0.63229 0.67120 0.69891 0.77301 Alpha virt. eigenvalues -- 0.78115 0.80866 0.81588 0.84067 0.84962 Alpha virt. eigenvalues -- 0.85845 0.88876 0.89712 0.92100 0.98537 Alpha virt. eigenvalues -- 0.99522 0.99774 1.02037 1.05931 1.07204 Alpha virt. eigenvalues -- 1.09236 1.09300 1.13946 1.18389 1.23360 Alpha virt. eigenvalues -- 1.24306 1.35668 1.42796 1.46127 1.50142 Alpha virt. eigenvalues -- 1.51925 1.53246 1.61000 1.66781 1.71691 Alpha virt. eigenvalues -- 1.71814 1.74421 1.79666 1.79863 1.80681 Alpha virt. eigenvalues -- 1.82377 1.97253 1.97584 2.07521 2.07884 Alpha virt. eigenvalues -- 2.08793 2.09885 2.11568 2.12243 2.18095 Alpha virt. eigenvalues -- 2.27910 2.28040 2.29596 2.33059 2.35380 Alpha virt. eigenvalues -- 2.44562 2.52625 2.73805 2.76864 2.77643 Alpha virt. eigenvalues -- 2.80667 3.67651 3.79557 3.93121 4.00163 Alpha virt. eigenvalues -- 4.07157 4.21181 4.25805 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.314546 0.185661 -0.044505 -0.043714 0.001227 -0.000028 2 S 0.185661 13.447101 0.185660 0.450704 -0.007758 -0.004309 3 O -0.044505 0.185660 8.314547 -0.043747 0.217745 -0.033063 4 O -0.043714 0.450704 -0.043747 8.168734 -0.003084 0.007632 5 C 0.001227 -0.007758 0.217745 -0.003084 4.916541 0.369246 6 H -0.000028 -0.004309 -0.033063 0.007632 0.369246 0.532485 7 H -0.000046 0.001564 -0.030324 -0.000033 0.383530 -0.029290 8 H -0.000029 -0.004203 -0.033072 -0.000625 0.369166 -0.036001 9 C 0.217746 -0.007757 0.001227 -0.003162 -0.000033 0.000004 10 H -0.033061 -0.004300 -0.000028 -0.000606 0.000004 0.000000 11 H -0.030324 0.001564 -0.000046 -0.000037 0.000001 0.000000 12 H -0.033074 -0.004213 -0.000029 0.007566 0.000004 -0.000002 13 O -0.043751 0.450819 -0.043717 -0.047318 -0.003180 -0.000603 7 8 9 10 11 12 1 O -0.000046 -0.000029 0.217746 -0.033061 -0.030324 -0.033074 2 S 0.001564 -0.004203 -0.007757 -0.004300 0.001564 -0.004213 3 O -0.030324 -0.033072 0.001227 -0.000028 -0.000046 -0.000029 4 O -0.000033 -0.000625 -0.003162 -0.000606 -0.000037 0.007566 5 C 0.383530 0.369166 -0.000033 0.000004 0.000001 0.000004 6 H -0.029290 -0.036001 0.000004 0.000000 0.000000 -0.000002 7 H 0.520144 -0.029358 0.000001 0.000000 0.000000 0.000000 8 H -0.029358 0.532761 0.000004 -0.000002 0.000000 0.000000 9 C 0.000001 0.000004 4.916541 0.369233 0.383530 0.369179 10 H 0.000000 -0.000002 0.369233 0.532491 -0.029293 -0.036001 11 H 0.000000 0.000000 0.383530 -0.029293 0.520144 -0.029356 12 H 0.000000 0.000000 0.369179 -0.036001 -0.029356 0.532756 13 O -0.000038 0.007562 -0.003102 0.007628 -0.000034 -0.000622 13 1 O -0.043751 2 S 0.450819 3 O -0.043717 4 O -0.047318 5 C -0.003180 6 H -0.000603 7 H -0.000038 8 H 0.007562 9 C -0.003102 10 H 0.007628 11 H -0.000034 12 H -0.000622 13 O 8.168558 Mulliken atomic charges: 1 1 O -0.490649 2 S 1.309468 3 O -0.490649 4 O -0.492308 5 C -0.243408 6 H 0.193930 7 H 0.183851 8 H 0.193797 9 C -0.243409 10 H 0.193935 11 H 0.183851 12 H 0.193793 13 O -0.492202 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.490649 2 S 1.309468 3 O -0.490649 4 O -0.492308 5 C 0.328170 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.328169 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 O -0.492202 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.918798 2 S 2.330694 3 O -0.918798 4 O -0.739921 5 C 0.482617 6 H 0.003229 7 H 0.004496 8 H 0.003009 9 C 0.482616 10 H 0.003233 11 H 0.004496 12 H 0.003006 13 O -0.739880 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.918798 2 S 2.330694 3 O -0.918798 4 O -0.739921 5 C 0.493352 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.493351 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 O -0.739880 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 842.2821 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.9840 Z= 0.0008 Tot= 0.9840 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.7347 YY= -51.8611 ZZ= -52.2147 XY= 0.0000 XZ= 0.0099 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.2021 YY= -6.9243 ZZ= -7.2779 XY= 0.0000 XZ= 0.0099 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -1.7885 ZZZ= -0.0085 XYY= -0.0001 XXY= -4.6940 XXZ= 0.0018 XZZ= 0.0000 YZZ= -3.9198 YYZ= 0.0051 XYZ= 0.0227 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -580.5707 YYYY= -181.4922 ZZZZ= -166.1092 XXXY= 0.0000 XXXZ= 0.0418 YYYX= -0.0002 YYYZ= 0.0120 ZZZX= -0.0251 ZZZY= -0.0035 XXYY= -136.2119 XXZZ= -139.1743 YYZZ= -61.0579 XXYZ= 0.0010 YYXZ= 0.0400 ZZXY= 0.0001 N-N= 4.568169234966D+02 E-N=-2.751207653035D+03 KE= 7.739072602748D+02 Exact polarizability: 62.170 0.000 42.816 -0.009 -0.003 44.433 Approx polarizability: 71.034 0.000 67.935 -0.044 -0.005 72.881 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000258178 -0.001178487 0.000006258 2 16 0.000000515 0.004054662 0.000000256 3 8 -0.000257982 -0.001177914 -0.000007107 4 8 -0.000001490 -0.001421749 -0.000782337 5 6 -0.000185217 0.000505988 0.000003052 6 1 0.000011880 0.000046118 -0.000121482 7 1 -0.000061552 -0.000021940 -0.000000477 8 1 0.000011646 0.000043021 0.000122679 9 6 0.000185547 0.000505832 -0.000005241 10 1 -0.000012275 0.000045305 0.000122074 11 1 0.000061514 -0.000022001 0.000000769 12 1 -0.000011499 0.000043927 -0.000122131 13 8 0.000000736 -0.001422763 0.000783687 ------------------------------------------------------------------- Cartesian Forces: Max 0.004054662 RMS 0.000805097 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. 121 basis functions, 244 primitive gaussians, 121 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 456.8169234966 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 121 RedAO= T NBF= 121 NBsUse= 121 1.00D-06 NBFU= 121 The nuclear repulsion energy is now 456.8169234966 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) = -778.816530187 A.U. after 9 cycles Convg = 0.4824D-08 -V/T = 2.0063 S**2 = 0.0000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 121 NOA= 33 NOB= 33 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.33D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 49.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.16548 -19.21620 -19.21619 -19.16602 -19.16397 Alpha occ. eigenvalues -- -10.26255 -10.26255 -8.18495 -6.15037 -6.15019 Alpha occ. eigenvalues -- -6.14790 -1.17968 -1.06702 -1.04952 -1.02269 Alpha occ. eigenvalues -- -0.77267 -0.71400 -0.62277 -0.56963 -0.52975 Alpha occ. eigenvalues -- -0.50560 -0.48257 -0.48020 -0.45477 -0.45373 Alpha occ. eigenvalues -- -0.41486 -0.40961 -0.35950 -0.35394 -0.35185 Alpha occ. eigenvalues -- -0.34124 -0.31054 -0.29711 Alpha virt. eigenvalues -- 0.02555 0.05544 0.06727 0.11110 0.11849 Alpha virt. eigenvalues -- 0.12206 0.12726 0.13532 0.15038 0.16011 Alpha virt. eigenvalues -- 0.18186 0.20538 0.33345 0.35479 0.39587 Alpha virt. eigenvalues -- 0.42167 0.45947 0.49029 0.53665 0.56064 Alpha virt. eigenvalues -- 0.56166 0.63197 0.67189 0.69910 0.77225 Alpha virt. eigenvalues -- 0.77967 0.80813 0.81770 0.84072 0.84902 Alpha virt. eigenvalues -- 0.85862 0.88998 0.89702 0.92190 0.98572 Alpha virt. eigenvalues -- 0.99562 0.99724 1.01789 1.06026 1.07239 Alpha virt. eigenvalues -- 1.09218 1.09292 1.14020 1.18280 1.23273 Alpha virt. eigenvalues -- 1.24473 1.35523 1.42861 1.46234 1.50148 Alpha virt. eigenvalues -- 1.52002 1.53357 1.61121 1.66667 1.71740 Alpha virt. eigenvalues -- 1.71834 1.74388 1.79506 1.79680 1.80571 Alpha virt. eigenvalues -- 1.82272 1.97321 1.97656 2.07539 2.07940 Alpha virt. eigenvalues -- 2.08844 2.09924 2.11452 2.12284 2.18081 Alpha virt. eigenvalues -- 2.27821 2.28127 2.29647 2.33122 2.35454 Alpha virt. eigenvalues -- 2.44641 2.52724 2.73899 2.76965 2.77478 Alpha virt. eigenvalues -- 2.80502 3.67783 3.79406 3.93015 4.00231 Alpha virt. eigenvalues -- 4.07085 4.21254 4.25893 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.307171 0.187990 -0.044675 -0.043696 0.001218 -0.000026 2 S 0.187990 13.443976 0.187999 0.447878 -0.007638 -0.004791 3 O -0.044675 0.187999 8.307121 -0.043730 0.218279 -0.033505 4 O -0.043696 0.447878 -0.043730 8.182268 -0.003204 0.007770 5 C 0.001218 -0.007638 0.218279 -0.003204 4.916347 0.366739 6 H -0.000026 -0.004791 -0.033505 0.007770 0.366739 0.547913 7 H -0.000046 0.001631 -0.029881 -0.000033 0.384812 -0.029737 8 H -0.000029 -0.004160 -0.032816 -0.000618 0.369686 -0.036948 9 C 0.218269 -0.007633 0.001218 -0.003280 -0.000033 0.000004 10 H -0.032801 -0.004256 -0.000028 -0.000599 0.000004 0.000000 11 H -0.029884 0.001631 -0.000046 -0.000037 0.000001 0.000000 12 H -0.033518 -0.004693 -0.000027 0.007703 0.000004 -0.000002 13 O -0.043788 0.452174 -0.043754 -0.047243 -0.003190 -0.000603 7 8 9 10 11 12 1 O -0.000046 -0.000029 0.218269 -0.032801 -0.029884 -0.033518 2 S 0.001631 -0.004160 -0.007633 -0.004256 0.001631 -0.004693 3 O -0.029881 -0.032816 0.001218 -0.000028 -0.000046 -0.000027 4 O -0.000033 -0.000618 -0.003280 -0.000599 -0.000037 0.007703 5 C 0.384812 0.369686 -0.000033 0.000004 0.000001 0.000004 6 H -0.029737 -0.036948 0.000004 0.000000 0.000000 -0.000002 7 H 0.510494 -0.028298 0.000001 0.000000 0.000000 0.000000 8 H -0.028298 0.529361 0.000004 -0.000002 0.000000 0.000000 9 C 0.000001 0.000004 4.916351 0.369770 0.384807 0.366662 10 H 0.000000 -0.000002 0.369770 0.528986 -0.028229 -0.036941 11 H 0.000000 0.000000 0.384807 -0.028229 0.510548 -0.029809 12 H 0.000000 0.000000 0.366662 -0.036941 -0.029809 0.548213 13 O -0.000038 0.007500 -0.003112 0.007565 -0.000034 -0.000621 13 1 O -0.043788 2 S 0.452174 3 O -0.043754 4 O -0.047243 5 C -0.003190 6 H -0.000603 7 H -0.000038 8 H 0.007500 9 C -0.003112 10 H 0.007565 11 H -0.000034 12 H -0.000621 13 O 8.164687 Mulliken atomic charges: 1 1 O -0.486183 2 S 1.309892 3 O -0.486154 4 O -0.503179 5 C -0.243024 6 H 0.183187 7 H 0.191095 8 H 0.196320 9 C -0.243027 10 H 0.196533 11 H 0.191053 12 H 0.183030 13 O -0.489542 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.486183 2 S 1.309892 3 O -0.486154 4 O -0.503179 5 C 0.327577 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.327589 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 O -0.489542 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.911590 2 S 2.329852 3 O -0.911544 4 O -0.755967 5 C 0.482324 6 H -0.005385 7 H 0.010889 8 H 0.005141 9 C 0.482332 10 H 0.005424 11 H 0.010854 12 H -0.005627 13 O -0.736703 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.911590 2 S 2.329852 3 O -0.911544 4 O -0.755967 5 C 0.492970 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.492983 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 O -0.736703 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 842.2156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -1.1897 Z= -0.2129 Tot= 1.2086 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.6026 YY= -51.8128 ZZ= -52.3058 XY= 0.0002 XZ= 0.0101 YZ= -0.0859 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.3045 YY= -6.9058 ZZ= -7.3987 XY= 0.0002 XZ= 0.0101 YZ= -0.0859 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0015 YYY= -2.3032 ZZZ= -0.5804 XYY= -0.0009 XXY= -5.6339 XXZ= -0.7952 XZZ= 0.0013 YZZ= -4.1201 YYZ= -0.2044 XYZ= 0.0217 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.4442 YYYY= -181.3012 ZZZZ= -166.4346 XXXY= 0.0009 XXXZ= 0.0426 YYYX= 0.0006 YYYZ= -0.1392 ZZZX= -0.0247 ZZZY= -0.3428 XXYY= -135.2929 XXZZ= -139.4474 YYZZ= -61.2092 XXYZ= -0.0932 YYXZ= 0.0408 ZZXY= 0.0006 N-N= 4.568169234966D+02 E-N=-2.751202925808D+03 KE= 7.739053988939D+02 Exact polarizability: 62.183 0.000 42.769 -0.009 0.052 44.490 Approx polarizability: 71.077 0.000 67.891 -0.043 0.012 72.888 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000122993 0.000031259 0.000911807 2 16 0.000002906 0.000191691 -0.004024803 3 8 0.000123106 0.000034469 0.000900811 4 8 -0.000003811 0.000097209 0.001325993 5 6 -0.000156845 0.000080010 -0.000513444 6 1 0.000058104 0.000090699 0.000072060 7 1 0.000047268 0.000016463 -0.000185939 8 1 -0.000013079 -0.000141730 0.000061999 9 6 0.000157778 0.000079502 -0.000522186 10 1 0.000012681 -0.000140248 0.000063629 11 1 -0.000046938 0.000015122 -0.000186063 12 1 -0.000057633 0.000091471 0.000071664 13 8 -0.000000542 -0.000445917 0.002024473 ------------------------------------------------------------------- Cartesian Forces: Max 0.004024803 RMS 0.000796312 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. 121 basis functions, 244 primitive gaussians, 121 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 456.8169234966 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 121 RedAO= T NBF= 121 NBsUse= 121 1.00D-06 NBFU= 121 The nuclear repulsion energy is now 456.8169234966 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) = -778.816531346 A.U. after 9 cycles Convg = 0.4810D-08 -V/T = 2.0063 S**2 = 0.0000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 121 NOA= 33 NOB= 33 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.20D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 49.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.16547 -19.21620 -19.21619 -19.16602 -19.16397 Alpha occ. eigenvalues -- -10.26255 -10.26255 -8.18495 -6.15037 -6.15019 Alpha occ. eigenvalues -- -6.14790 -1.17968 -1.06702 -1.04952 -1.02268 Alpha occ. eigenvalues -- -0.77267 -0.71400 -0.62276 -0.56963 -0.52975 Alpha occ. eigenvalues -- -0.50560 -0.48257 -0.48020 -0.45477 -0.45373 Alpha occ. eigenvalues -- -0.41486 -0.40961 -0.35950 -0.35394 -0.35185 Alpha occ. eigenvalues -- -0.34123 -0.31054 -0.29710 Alpha virt. eigenvalues -- 0.02555 0.05544 0.06727 0.11110 0.11848 Alpha virt. eigenvalues -- 0.12207 0.12726 0.13532 0.15037 0.16012 Alpha virt. eigenvalues -- 0.18186 0.20538 0.33345 0.35480 0.39587 Alpha virt. eigenvalues -- 0.42167 0.45948 0.49029 0.53665 0.56067 Alpha virt. eigenvalues -- 0.56164 0.63197 0.67189 0.69910 0.77226 Alpha virt. eigenvalues -- 0.77967 0.80814 0.81770 0.84071 0.84903 Alpha virt. eigenvalues -- 0.85862 0.88998 0.89703 0.92190 0.98569 Alpha virt. eigenvalues -- 0.99562 0.99727 1.01790 1.06026 1.07239 Alpha virt. eigenvalues -- 1.09218 1.09292 1.14020 1.18280 1.23273 Alpha virt. eigenvalues -- 1.24473 1.35523 1.42861 1.46234 1.50147 Alpha virt. eigenvalues -- 1.52002 1.53357 1.61121 1.66667 1.71740 Alpha virt. eigenvalues -- 1.71834 1.74388 1.79506 1.79680 1.80571 Alpha virt. eigenvalues -- 1.82272 1.97321 1.97656 2.07542 2.07938 Alpha virt. eigenvalues -- 2.08844 2.09924 2.11453 2.12284 2.18081 Alpha virt. eigenvalues -- 2.27821 2.28127 2.29647 2.33122 2.35454 Alpha virt. eigenvalues -- 2.44641 2.52723 2.73899 2.76965 2.77478 Alpha virt. eigenvalues -- 2.80502 3.67783 3.79406 3.93015 4.00231 Alpha virt. eigenvalues -- 4.07085 4.21254 4.25893 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.307142 0.187997 -0.044675 -0.043752 0.001218 -0.000028 2 S 0.187997 13.443977 0.187987 0.452067 -0.007633 -0.004265 3 O -0.044675 0.187987 8.307193 -0.043785 0.218264 -0.032802 4 O -0.043752 0.452067 -0.043785 8.164834 -0.003093 0.007568 5 C 0.001218 -0.007633 0.218264 -0.003093 4.916355 0.369791 6 H -0.000028 -0.004265 -0.032802 0.007568 0.369791 0.528926 7 H -0.000046 0.001631 -0.029886 -0.000033 0.384803 -0.028225 8 H -0.000027 -0.004683 -0.033516 -0.000624 0.366647 -0.036938 9 C 0.218275 -0.007638 0.001218 -0.003172 -0.000033 0.000004 10 H -0.033503 -0.004781 -0.000027 -0.000606 0.000004 0.000000 11 H -0.029883 0.001631 -0.000046 -0.000037 0.000001 0.000000 12 H -0.032817 -0.004169 -0.000029 0.007504 0.000004 -0.000002 13 O -0.043734 0.447990 -0.043699 -0.047243 -0.003298 -0.000597 7 8 9 10 11 12 1 O -0.000046 -0.000027 0.218275 -0.033503 -0.029883 -0.032817 2 S 0.001631 -0.004683 -0.007638 -0.004781 0.001631 -0.004169 3 O -0.029886 -0.033516 0.001218 -0.000027 -0.000046 -0.000029 4 O -0.000033 -0.000624 -0.003172 -0.000606 -0.000037 0.007504 5 C 0.384803 0.366647 -0.000033 0.000004 0.000001 0.000004 6 H -0.028225 -0.036938 0.000004 0.000000 0.000000 -0.000002 7 H 0.510574 -0.029815 0.000001 0.000000 0.000000 0.000000 8 H -0.029815 0.548227 0.000004 -0.000002 0.000000 0.000000 9 C 0.000001 0.000004 4.916351 0.366724 0.384809 0.369707 10 H 0.000000 -0.000002 0.366724 0.547928 -0.029742 -0.036945 11 H 0.000000 0.000000 0.384809 -0.029742 0.510520 -0.028293 12 H 0.000000 0.000000 0.369707 -0.036945 -0.028293 0.529301 13 O -0.000038 0.007699 -0.003222 0.007767 -0.000034 -0.000615 13 1 O -0.043734 2 S 0.447990 3 O -0.043699 4 O -0.047243 5 C -0.003298 6 H -0.000597 7 H -0.000038 8 H 0.007699 9 C -0.003222 10 H 0.007767 11 H -0.000034 12 H -0.000615 13 O 8.182104 Mulliken atomic charges: 1 1 O -0.486167 2 S 1.309890 3 O -0.486197 4 O -0.489627 5 C -0.243029 6 H 0.196567 7 H 0.191032 8 H 0.183028 9 C -0.243028 10 H 0.183184 11 H 0.191074 12 H 0.196354 13 O -0.503081 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.486167 2 S 1.309890 3 O -0.486197 4 O -0.489627 5 C 0.327597 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.327584 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 O -0.503081 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.911564 2 S 2.329853 3 O -0.911609 4 O -0.736712 5 C 0.482334 6 H 0.005450 7 H 0.010837 8 H -0.005629 9 C 0.482324 10 H -0.005387 11 H 0.010872 12 H 0.005168 13 O -0.755938 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.911564 2 S 2.329853 3 O -0.911609 4 O -0.736712 5 C 0.492992 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.492977 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 O -0.755938 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 842.2156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -1.1897 Z= 0.2145 Tot= 1.2089 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.6028 YY= -51.8134 ZZ= -52.3049 XY= -0.0002 XZ= 0.0101 YZ= 0.0853 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.3042 YY= -6.9063 ZZ= -7.3979 XY= -0.0002 XZ= 0.0101 YZ= 0.0853 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0013 YYY= -2.3035 ZZZ= 0.5633 XYY= 0.0008 XXY= -5.6338 XXZ= 0.7987 XZZ= -0.0013 YZZ= -4.1201 YYZ= 0.2150 XYZ= 0.0217 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.4501 YYYY= -181.3032 ZZZZ= -166.4300 XXXY= -0.0010 XXXZ= 0.0426 YYYX= -0.0010 YYYZ= 0.1650 ZZZX= -0.0247 ZZZY= 0.3363 XXYY= -135.2961 XXZZ= -139.4439 YYZZ= -61.2098 XXYZ= 0.0979 YYXZ= 0.0408 ZZXY= -0.0003 N-N= 4.568169234966D+02 E-N=-2.751202987231D+03 KE= 7.739054051817D+02 Exact polarizability: 62.183 0.000 42.769 -0.009 -0.060 44.490 Approx polarizability: 71.076 0.000 67.892 -0.043 -0.022 72.888 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000123187 0.000033498 -0.000901139 2 16 -0.000001882 0.000189770 0.004026644 3 8 0.000123463 0.000031413 -0.000912146 4 8 -0.000000209 -0.000445176 -0.002025582 5 6 -0.000158380 0.000079791 0.000520143 6 1 -0.000013174 -0.000139862 -0.000064246 7 1 0.000046739 0.000014528 0.000187027 8 1 0.000057742 0.000091725 -0.000070821 9 6 0.000158104 0.000079992 0.000511400 10 1 -0.000058460 0.000091048 -0.000071191 11 1 -0.000047147 0.000015759 0.000186912 12 1 0.000013324 -0.000141268 -0.000062657 13 8 0.000003068 0.000098784 -0.001324344 ------------------------------------------------------------------- Cartesian Forces: Max 0.004026644 RMS 0.000796506 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 6.8735134466D-04 Isotropic polarizability= 49.82 Bohr**3. 1 2 3 1 0.621869D+02 2 0.409828D-04 0.427688D+02 3 -0.883667D-02 -0.403089D-02 0.444895D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 1.4661471678D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 13 D= 3.6471917897D-04 Max difference in off-diagonal hyperpolarizabilities= 1.5006779620D-03 ZZY Final packed hyperpolarizability: K= 1 block: 1 1 0.966015D-04 K= 2 block: 1 2 1 0.687126D+01 2 -0.209189D-03 -0.246389D+02 K= 3 block: 1 2 3 1 0.236207D-01 2 0.169790D-01 -0.131029D+00 3 -0.117266D-04 0.296976D+02 0.193333D+00 Full mass-weighted force constant matrix: Low frequencies --- -35.7054 -15.1785 -8.5837 -7.0371 -0.0025 -0.0019 Low frequencies --- 0.0030 34.3695 144.8856 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 33.8956795 14.3068539 266.8187220 Diagonal vibrational hyperpolarizability: -0.0010677 -45.6997705 -0.8302795 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 -- -35.4299 34.2731 144.8246 Red. masses -- 3.6099 2.7028 1.0955 Frc consts -- 0.0027 0.0019 0.0135 IR Inten -- 0.0003 11.2817 0.0011 Raman Activ -- 0.5954 0.1285 0.0391 Depolar (P) -- 0.7500 0.7500 0.7492 Depolar (U) -- 0.8571 0.8571 0.8566 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.16 0.00 0.00 0.09 0.00 0.00 0.02 2 16 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.00 3 8 0.00 0.00 0.16 0.00 0.00 0.09 0.00 0.00 -0.02 4 8 0.20 0.00 0.00 0.00 0.02 0.06 -0.05 0.00 0.00 5 6 0.00 0.00 -0.17 0.00 0.00 -0.23 0.00 0.00 0.02 6 1 -0.12 0.26 -0.35 -0.14 0.20 -0.39 0.15 0.32 -0.16 7 1 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.45 8 1 0.12 -0.25 -0.35 0.13 -0.20 -0.39 -0.15 -0.32 -0.17 9 6 0.00 0.00 0.17 0.00 0.00 -0.23 0.00 0.00 -0.02 10 1 0.12 0.25 0.35 -0.13 -0.20 -0.39 -0.15 0.31 0.16 11 1 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.44 12 1 -0.12 -0.25 0.35 0.14 0.20 -0.39 0.15 -0.32 0.16 13 8 -0.20 0.00 0.00 0.00 -0.02 0.06 0.05 0.00 0.00 4 5 6 A A A Frequencies -- 147.5921 178.2144 272.6906 Red. masses -- 1.1060 3.4254 4.3146 Frc consts -- 0.0142 0.0641 0.1890 IR Inten -- 0.9765 7.1454 25.6749 Raman Activ -- 0.2980 0.6054 0.8974 Depolar (P) -- 0.7500 0.3235 0.7500 Depolar (U) -- 0.8571 0.4889 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.03 -0.07 0.03 0.00 -0.08 -0.10 0.00 2 16 0.00 0.00 0.01 0.00 0.11 0.00 0.02 0.00 0.00 3 8 0.00 0.00 0.03 0.07 0.03 0.00 -0.08 0.10 0.00 4 8 0.00 0.04 -0.01 0.00 0.12 -0.01 0.23 0.00 0.00 5 6 0.00 0.00 -0.03 -0.03 -0.26 0.00 -0.18 -0.16 0.00 6 1 -0.16 -0.31 0.15 -0.17 -0.30 0.00 -0.31 -0.21 0.00 7 1 0.00 0.00 -0.46 0.16 -0.40 -0.01 0.02 -0.31 0.00 8 1 0.16 0.31 0.15 -0.16 -0.29 0.00 -0.31 -0.20 0.00 9 6 0.00 0.00 -0.03 0.03 -0.26 0.00 -0.18 0.16 0.00 10 1 -0.16 0.31 0.15 0.17 -0.30 0.00 -0.31 0.21 0.00 11 1 0.00 0.00 -0.46 -0.16 -0.40 0.01 0.02 0.31 0.00 12 1 0.16 -0.31 0.15 0.16 -0.29 0.00 -0.31 0.20 0.00 13 8 0.00 -0.04 -0.01 0.00 0.12 0.01 0.23 0.00 0.00 7 8 9 A A A Frequencies -- 351.3528 396.1779 490.3413 Red. masses -- 10.6492 4.8219 12.4576 Frc consts -- 0.7746 0.4459 1.7647 IR Inten -- 0.0000 0.4320 9.0099 Raman Activ -- 1.8742 3.8187 6.5723 Depolar (P) -- 0.7500 0.2579 0.4667 Depolar (U) -- 0.8571 0.4100 0.6364 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.43 -0.18 -0.13 0.00 -0.19 0.19 0.00 2 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.19 0.00 3 8 0.00 0.00 -0.43 0.18 -0.13 0.00 0.19 0.19 0.00 4 8 0.37 0.00 0.00 0.00 0.11 -0.06 0.00 -0.35 0.33 5 6 0.00 0.00 -0.02 0.29 0.02 0.00 0.21 -0.03 0.00 6 1 0.27 -0.03 0.04 0.39 0.06 0.00 0.10 -0.05 0.00 7 1 0.00 0.00 0.17 0.13 0.15 0.00 0.31 -0.10 0.00 8 1 -0.27 0.03 0.04 0.39 0.06 0.00 0.10 -0.05 0.00 9 6 0.00 0.00 0.02 -0.29 0.02 0.00 -0.21 -0.03 0.00 10 1 -0.27 -0.03 -0.04 -0.39 0.06 0.00 -0.10 -0.05 0.00 11 1 0.00 0.00 -0.17 -0.13 0.15 0.00 -0.31 -0.10 0.00 12 1 0.27 0.03 -0.04 -0.39 0.06 0.00 -0.10 -0.05 0.00 13 8 -0.37 0.00 0.00 0.00 0.11 0.06 0.00 -0.36 -0.34 10 11 12 A A A Frequencies -- 504.7373 556.4594 750.3391 Red. masses -- 13.3663 7.5756 8.7414 Frc consts -- 2.0063 1.3821 2.8997 IR Inten -- 32.1781 5.1235 82.6999 Raman Activ -- 1.9415 5.0411 27.6642 Depolar (P) -- 0.7500 0.7500 0.0488 Depolar (U) -- 0.8571 0.8571 0.0930 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.38 -0.09 0.36 0.00 -0.12 0.34 0.00 2 16 0.00 0.00 -0.29 -0.17 0.00 0.00 0.00 -0.25 0.00 3 8 0.00 0.00 0.38 -0.09 -0.36 0.00 0.12 0.34 0.00 4 8 0.00 -0.41 -0.11 0.23 0.00 0.00 0.00 -0.06 -0.24 5 6 0.00 0.00 0.03 0.02 0.02 0.00 0.07 0.00 0.00 6 1 -0.23 0.03 -0.03 0.24 0.09 0.00 -0.09 -0.07 0.01 7 1 0.00 0.00 -0.15 -0.31 0.27 0.00 0.42 -0.26 0.00 8 1 0.23 -0.03 -0.03 0.24 0.09 0.01 -0.09 -0.07 -0.01 9 6 0.00 0.00 0.03 0.02 -0.02 0.00 -0.07 0.00 0.00 10 1 -0.23 -0.03 -0.03 0.24 -0.09 0.00 0.09 -0.07 -0.01 11 1 0.00 0.00 -0.15 -0.31 -0.27 0.00 -0.42 -0.26 0.00 12 1 0.23 0.03 -0.03 0.24 -0.09 0.01 0.09 -0.07 0.01 13 8 0.00 0.41 -0.11 0.23 0.00 0.00 0.00 -0.06 0.24 13 14 15 A A A Frequencies -- 795.8753 1001.2411 1059.4574 Red. masses -- 11.7339 10.8111 11.4160 Frc consts -- 4.3791 6.3856 7.5497 IR Inten -- 245.7691 498.0231 0.4118 Raman Activ -- 0.8925 2.4769 3.1603 Depolar (P) -- 0.7500 0.7500 0.3777 Depolar (U) -- 0.8571 0.8571 0.5483 Atom AN X Y Z X Y Z X Y Z 1 8 -0.15 0.25 0.00 0.41 0.08 0.00 0.45 0.09 0.00 2 16 0.47 0.00 0.00 -0.08 0.00 0.00 0.00 0.04 0.00 3 8 -0.15 -0.25 0.00 0.41 -0.08 0.00 -0.45 0.09 0.00 4 8 -0.11 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.04 5 6 -0.22 0.02 0.00 -0.41 0.17 0.00 0.40 -0.15 0.00 6 1 -0.17 0.06 -0.01 -0.20 0.12 0.05 0.14 -0.13 -0.03 7 1 -0.40 0.14 0.00 -0.11 -0.03 0.00 0.17 0.00 0.00 8 1 -0.17 0.06 0.01 -0.20 0.12 -0.05 0.14 -0.13 0.03 9 6 -0.22 -0.02 0.00 -0.41 -0.17 0.00 -0.40 -0.15 0.00 10 1 -0.17 -0.06 -0.01 -0.20 -0.12 0.05 -0.14 -0.13 0.03 11 1 -0.40 -0.14 0.00 -0.11 0.03 0.00 -0.17 0.00 0.00 12 1 -0.17 -0.06 0.01 -0.20 -0.12 -0.05 -0.14 -0.13 -0.03 13 8 -0.11 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.04 16 17 18 A A A Frequencies -- 1158.4134 1181.0893 1183.6367 Red. masses -- 9.1896 1.2495 1.2528 Frc consts -- 7.2657 1.0270 1.0341 IR Inten -- 137.1072 0.0000 3.3044 Raman Activ -- 8.2711 6.8124 2.8105 Depolar (P) -- 0.2172 0.7500 0.7500 Depolar (U) -- 0.3569 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 -0.04 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 2 16 0.00 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.03 -0.04 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 4 8 0.00 -0.23 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 -0.04 0.00 0.00 0.00 0.09 0.00 0.00 0.09 6 1 0.04 0.07 -0.05 -0.41 0.21 -0.12 -0.41 0.21 -0.12 7 1 -0.43 0.25 0.00 0.00 0.00 -0.19 0.00 0.00 -0.19 8 1 0.04 0.07 0.05 0.41 -0.21 -0.12 0.41 -0.21 -0.12 9 6 0.04 -0.04 0.00 0.00 0.00 -0.09 0.00 0.00 0.09 10 1 -0.04 0.07 0.05 0.41 0.21 0.12 -0.41 -0.21 -0.12 11 1 0.43 0.25 0.00 0.00 0.00 0.19 0.00 0.00 -0.19 12 1 -0.04 0.07 -0.05 -0.41 -0.21 0.12 0.41 0.21 -0.12 13 8 0.00 -0.24 0.36 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1199.0216 1207.8611 1343.2892 Red. masses -- 1.3114 1.3940 18.5287 Frc consts -- 1.1108 1.1982 19.6985 IR Inten -- 1.9804 15.8051 234.7792 Raman Activ -- 3.5746 2.7083 2.8087 Depolar (P) -- 0.7500 0.2131 0.7500 Depolar (U) -- 0.8571 0.3514 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.05 0.00 0.01 -0.06 0.00 0.00 0.00 -0.03 2 16 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.52 3 8 -0.02 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.00 -0.03 4 8 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.26 -0.49 5 6 0.04 0.09 0.00 0.03 0.10 0.00 0.00 0.00 -0.02 6 1 -0.29 -0.08 0.06 -0.31 -0.08 0.05 -0.03 -0.08 0.04 7 1 0.48 -0.24 0.00 0.47 -0.23 0.00 0.00 0.00 0.20 8 1 -0.30 -0.08 -0.06 -0.31 -0.08 -0.06 0.03 0.08 0.04 9 6 0.04 -0.09 0.00 -0.03 0.10 0.00 0.00 0.00 -0.02 10 1 -0.29 0.08 0.06 0.31 -0.08 -0.05 -0.03 0.08 0.04 11 1 0.48 0.24 0.00 -0.47 -0.23 0.00 0.00 0.00 0.20 12 1 -0.29 0.08 -0.06 0.31 -0.08 0.06 0.03 -0.08 0.04 13 8 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.26 -0.49 22 23 24 A A A Frequencies -- 1482.7659 1489.5144 1513.2543 Red. masses -- 1.1361 1.1484 1.0464 Frc consts -- 1.4717 1.5012 1.4118 IR Inten -- 0.5383 0.0871 0.0004 Raman Activ -- 2.8959 6.1736 32.5875 Depolar (P) -- 0.7500 0.5467 0.7500 Depolar (U) -- 0.8571 0.7069 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 2 16 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 3 8 0.03 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 4 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 5 6 0.07 -0.02 0.00 -0.07 0.02 0.00 0.00 0.00 0.04 6 1 -0.39 0.02 -0.10 0.39 -0.02 0.10 0.28 0.19 -0.05 7 1 -0.32 0.27 0.00 0.32 -0.27 0.00 0.00 0.00 -0.51 8 1 -0.39 0.02 0.10 0.38 -0.02 -0.10 -0.28 -0.19 -0.05 9 6 0.07 0.02 0.00 0.07 0.02 0.00 0.00 0.00 -0.04 10 1 -0.39 -0.02 -0.10 -0.39 -0.02 -0.10 -0.28 0.19 0.05 11 1 -0.32 -0.27 0.00 -0.32 -0.27 0.00 0.00 0.00 0.51 12 1 -0.39 -0.02 0.10 -0.38 -0.02 0.10 0.28 -0.19 0.05 13 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1514.9961 1530.4880 1531.3156 Red. masses -- 1.0513 1.0500 1.0502 Frc consts -- 1.4217 1.4491 1.4509 IR Inten -- 10.3920 13.5942 10.5962 Raman Activ -- 2.3640 11.0836 14.2305 Depolar (P) -- 0.7500 0.7500 0.7425 Depolar (U) -- 0.8571 0.8571 0.8522 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 2 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 4 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.04 0.01 0.04 0.00 0.00 -0.04 0.00 6 1 -0.29 -0.19 0.05 0.03 -0.38 0.27 -0.03 0.38 -0.27 7 1 0.00 0.00 0.51 -0.16 0.15 0.00 0.17 -0.15 0.00 8 1 0.29 0.19 0.05 0.03 -0.38 -0.28 -0.03 0.38 0.28 9 6 0.00 0.00 -0.04 0.01 -0.04 0.00 0.00 -0.04 0.00 10 1 -0.29 0.19 0.05 0.03 0.38 0.27 0.03 0.38 0.27 11 1 0.00 0.00 0.51 -0.16 -0.15 0.00 -0.17 -0.15 0.00 12 1 0.29 -0.19 0.05 0.03 0.38 -0.28 0.03 0.38 -0.28 13 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3074.7816 3075.7269 3158.3897 Red. masses -- 1.0292 1.0295 1.1096 Frc consts -- 5.7330 5.7379 6.5214 IR Inten -- 49.9388 1.9836 0.0010 Raman Activ -- 0.2901 191.7102 29.9291 Depolar (P) -- 0.7500 0.0054 0.7499 Depolar (U) -- 0.8571 0.0107 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 0.00 -0.07 6 1 -0.06 0.24 0.38 -0.06 0.24 0.38 -0.06 0.27 0.41 7 1 -0.17 -0.24 0.00 -0.17 -0.24 0.00 0.00 0.00 -0.01 8 1 -0.06 0.25 -0.38 -0.06 0.25 -0.38 0.07 -0.28 0.41 9 6 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 0.07 10 1 -0.06 -0.24 0.38 0.06 0.24 -0.38 0.07 0.28 -0.41 11 1 -0.17 0.24 0.00 0.17 -0.24 0.00 0.00 0.00 0.01 12 1 -0.06 -0.25 -0.38 0.06 0.25 0.38 -0.07 -0.28 -0.41 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3158.7391 3191.7621 3191.8621 Red. masses -- 1.1096 1.1062 1.1063 Frc consts -- 6.5231 6.6395 6.6406 IR Inten -- 23.1589 1.9846 11.3251 Raman Activ -- 47.3803 96.6001 72.8636 Depolar (P) -- 0.7500 0.7500 0.4013 Depolar (U) -- 0.8571 0.8571 0.5727 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.07 -0.03 -0.06 0.00 0.03 0.06 0.00 6 1 0.06 -0.27 -0.41 -0.03 0.10 0.17 0.03 -0.10 -0.17 7 1 0.00 0.00 0.01 0.38 0.52 0.00 -0.38 -0.52 0.00 8 1 -0.07 0.28 -0.41 -0.03 0.10 -0.17 0.03 -0.10 0.17 9 6 0.00 0.00 0.07 -0.03 0.06 0.00 -0.03 0.06 0.00 10 1 0.06 0.28 -0.41 -0.03 -0.10 0.17 -0.03 -0.10 0.17 11 1 0.00 0.00 0.01 0.38 -0.52 0.00 0.38 -0.52 0.00 12 1 -0.07 -0.28 -0.41 -0.03 -0.10 -0.17 -0.03 -0.10 -0.17 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 16 and mass 31.97207 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 8 and mass 15.99491 Molecular mass: 125.99868 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 416.139581064.914851096.16199 X 1.00000 0.00000 0.00001 Y 0.00000 1.00000 -0.00017 Z -0.00001 0.00017 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20814 0.08133 0.07902 Rotational constants (GHZ): 4.33687 1.69473 1.64642 1 imaginary frequencies ignored. Zero-point vibrational energy 250441.1 (Joules/Mol) 59.85686 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 49.31 208.37 212.35 256.41 392.34 (Kelvin) 505.52 570.01 705.49 726.20 800.62 1079.57 1145.09 1440.56 1524.32 1666.70 1699.32 1702.99 1725.12 1737.84 1932.69 2133.37 2143.08 2177.23 2179.74 2202.03 2203.22 4423.92 4425.28 4544.21 4544.72 4592.23 4592.37 Zero-point correction= 0.095388 (Hartree/Particle) Thermal correction to Energy= 0.103116 Thermal correction to Enthalpy= 0.104060 Thermal correction to Gibbs Free Energy= 0.062271 Sum of electronic and zero-point Energies= -778.721063 Sum of electronic and thermal Energies= -778.713335 Sum of electronic and thermal Enthalpies= -778.712391 Sum of electronic and thermal Free Energies= -778.754180 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 64.706 25.759 87.953 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.407 Rotational 0.889 2.981 27.676 Vibrational 62.929 19.798 19.870 Vibration 1 0.594 1.983 5.565 Vibration 2 0.616 1.908 2.739 Vibration 3 0.617 1.905 2.703 Vibration 4 0.629 1.869 2.347 Vibration 5 0.676 1.724 1.579 Vibration 6 0.728 1.572 1.160 Vibration 7 0.763 1.478 0.977 Vibration 8 0.846 1.271 0.683 Vibration 9 0.860 1.240 0.646 Vibration 10 0.912 1.126 0.531 Q Log10(Q) Ln(Q) Total Bot 0.227679D-28 -28.642677 -65.952201 Total V=0 0.170866D+16 15.232656 35.074487 Vib (Bot) 0.164157D-41 -41.784742 -96.212923 Vib (Bot) 1 0.603940D+01 0.780993 1.798304 Vib (Bot) 2 0.140216D+01 0.146797 0.338012 Vib (Bot) 3 0.137479D+01 0.138238 0.318304 Vib (Bot) 4 0.112771D+01 0.052197 0.120188 Vib (Bot) 5 0.707745D+00 -0.150123 -0.345671 Vib (Bot) 6 0.524650D+00 -0.280130 -0.645023 Vib (Bot) 7 0.451145D+00 -0.345684 -0.795967 Vib (Bot) 8 0.338043D+00 -0.471028 -1.084581 Vib (Bot) 9 0.324249D+00 -0.489121 -1.126242 Vib (Bot) 10 0.280268D+00 -0.552426 -1.272008 Vib (V=0) 0.123195D+03 2.090591 4.813765 Vib (V=0) 1 0.656006D+01 0.816908 1.880999 Vib (V=0) 2 0.198864D+01 0.298556 0.687450 Vib (V=0) 3 0.196289D+01 0.292897 0.674420 Vib (V=0) 4 0.173358D+01 0.238945 0.550190 Vib (V=0) 5 0.136655D+01 0.135624 0.312287 Vib (V=0) 6 0.122475D+01 0.088046 0.202734 Vib (V=0) 7 0.117345D+01 0.069464 0.159946 Vib (V=0) 8 0.110355D+01 0.042792 0.098533 Vib (V=0) 9 0.109593D+01 0.039785 0.091607 Vib (V=0) 10 0.107319D+01 0.030678 0.070638 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.555910D+08 7.745004 17.833531 Rotational 0.249494D+06 5.397061 12.427192 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000059928 0.000005544 0.000114760 2 16 -0.000139212 0.000000855 0.000129464 3 8 -0.000111017 -0.000005942 -0.000067254 4 8 0.000131149 -0.000366149 -0.000118860 5 6 0.000046597 0.000003691 0.000175590 6 1 0.000003757 -0.000004198 -0.000035928 7 1 -0.000043832 0.000000447 -0.000023935 8 1 0.000004162 0.000003538 -0.000036120 9 6 -0.000172173 -0.000005819 -0.000058618 10 1 0.000036395 0.000004332 -0.000001043 11 1 0.000021007 0.000000502 0.000045329 12 1 0.000036129 -0.000003438 -0.000001787 13 8 0.000127110 0.000366637 -0.000121598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366637 RMS 0.000110595 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000060( 1) 0.000006( 14) 0.000115( 27) 2 S -0.000139( 2) 0.000001( 15) 0.000129( 28) 3 O -0.000111( 3) -0.000006( 16) -0.000067( 29) 4 O 0.000131( 4) -0.000366( 17) -0.000119( 30) 5 C 0.000047( 5) 0.000004( 18) 0.000176( 31) 6 H 0.000004( 6) -0.000004( 19) -0.000036( 32) 7 H -0.000044( 7) 0.000000( 20) -0.000024( 33) 8 H 0.000004( 8) 0.000004( 21) -0.000036( 34) 9 C -0.000172( 9) -0.000006( 22) -0.000059( 35) 10 H 0.000036( 10) 0.000004( 23) -0.000001( 36) 11 H 0.000021( 11) 0.000001( 24) 0.000045( 37) 12 H 0.000036( 12) -0.000003( 25) -0.000002( 38) 13 O 0.000127( 13) 0.000367( 26) -0.000122( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000366637 RMS 0.000110595 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 --- -0.00022 0.00016 0.00126 0.00133 0.00506 Eigenvalues --- 0.01638 0.02786 0.05006 0.06526 0.07075 Eigenvalues --- 0.08119 0.10317 0.11556 0.11794 0.11876 Eigenvalues --- 0.14118 0.14558 0.17127 0.18931 0.19459 Eigenvalues --- 0.25224 0.32314 0.38647 0.45157 0.61684 Eigenvalues --- 0.66288 0.67032 0.79768 0.84634 0.85696 Eigenvalues --- 0.88728 1.10777 1.58938 Eigenvalue 1 out of range, new value = 0.000221 Eigenvector: 1 X1 0.00080 Y1 -0.25856 Z1 -0.00083 X2 0.00086 Y2 0.00001 Z2 -0.00081 X3 0.00100 Y3 0.25859 Z3 -0.00117 X4 -0.21060 Y4 0.00019 Z4 -0.22688 X5 -0.00092 Y5 -0.08513 Z5 0.00111 X6 -0.10834 Y6 -0.27775 Z6 0.26947 X7 -0.00058 Y7 0.08892 Z7 0.00166 X8 0.10470 Y8 -0.28065 Z8 -0.26626 X9 -0.00107 Y9 0.08510 Z9 0.00074 X10 -0.27571 Y10 0.27821 Z10 0.08981 X11 -0.00184 Y11 -0.08897 Z11 0.00048 X12 0.27304 Y12 0.28012 Z12 -0.08686 X13 0.21239 Y13 -0.00017 Z13 0.22549 Angle between quadratic step and forces= 86.52 degrees. Linear search not attempted -- first point. TrRot= 0.000154 0.000382 -0.000145 0.002773 -0.000001 -0.003229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.29680 0.00006 0.00000 0.00006 0.00022 -0.29658 Y1 0.00015 0.00001 0.00000 0.00672 0.00724 0.00739 Z1 -2.75019 0.00011 0.00000 -0.00008 -0.00022 -2.75041 X2 -0.32859 -0.00014 0.00000 0.00049 0.00064 -0.32795 Y2 -0.00033 0.00000 0.00000 0.00059 0.00112 0.00079 Z2 0.30724 0.00013 0.00000 -0.00046 -0.00060 0.30664 X3 2.72409 -0.00011 0.00000 0.00007 0.00022 2.72431 Y3 -0.00157 -0.00001 0.00000 -0.00578 -0.00664 -0.00821 Z3 0.48063 -0.00007 0.00000 -0.00005 -0.00019 0.48044 X4 -1.34157 0.00013 0.00000 0.00572 0.00696 -1.33461 Y4 2.37721 -0.00037 0.00000 -0.00005 0.00094 2.37816 Z4 1.25639 -0.00012 0.00000 0.00493 0.00478 1.26118 X5 3.69881 0.00005 0.00000 -0.00043 -0.00027 3.69854 Y5 0.00999 0.00000 0.00000 0.00128 -0.00003 0.00997 Z5 3.03996 0.00018 0.00000 0.00059 0.00045 3.04041 X6 3.08641 0.00000 0.00000 0.00019 0.00113 3.08753 Y6 1.71589 0.00000 0.00000 0.00463 0.00360 1.71949 Z6 4.03148 -0.00004 0.00000 -0.00506 -0.00520 4.02628 X7 5.74589 -0.00004 0.00000 -0.00057 -0.00042 5.74548 Y7 0.00665 0.00000 0.00000 -0.00071 -0.00295 0.00370 Z7 2.81720 -0.00002 0.00000 0.00053 0.00039 2.81759 X8 3.08309 0.00000 0.00000 -0.00173 -0.00235 3.08075 Y8 -1.68494 0.00000 0.00000 0.00437 0.00334 -1.68160 Z8 4.04821 -0.00004 0.00000 0.00485 0.00471 4.05292 X9 -2.78499 -0.00017 0.00000 -0.00062 -0.00046 -2.78545 Y9 -0.00823 -0.00001 0.00000 -0.00262 -0.00096 -0.00920 Z9 -3.89441 -0.00006 0.00000 0.00039 0.00024 -3.89417 X10 -3.81805 0.00004 0.00000 0.00686 0.00623 -3.81182 Y10 -1.71219 0.00000 0.00000 -0.00720 -0.00508 -1.71727 Z10 -3.34888 0.00000 0.00000 -0.00028 -0.00043 -3.34932 X11 -2.42540 0.00002 0.00000 -0.00057 -0.00041 -2.42581 Y11 -0.00675 0.00000 0.00000 0.00035 0.00184 -0.00491 Z11 -5.92193 0.00005 0.00000 0.00053 0.00038 -5.92155 X12 -3.82960 0.00004 0.00000 -0.00676 -0.00583 -3.83543 Y12 1.68867 0.00000 0.00000 -0.00693 -0.00480 1.68387 Z12 -3.34872 0.00000 0.00000 0.00184 0.00169 -3.34703 X13 -1.34420 0.00013 0.00000 -0.00472 -0.00565 -1.34986 Y13 -2.37736 0.00037 0.00000 0.00137 0.00237 -2.37499 Z13 1.25485 -0.00012 0.00000 -0.00586 -0.00601 1.24884 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.007240 0.001800 NO RMS Displacement 0.003448 0.001200 NO Predicted change in Energy=-5.694799D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H6O4S1|PCUSER|12-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Dimethyl sulfate (Dimethylsulfu ric aci||0,1|O,-0.15705939,0.0000779787,-1.4553372842|S,-0.1738812234, -0.0001757963,0.1625838722|O,1.4415240252,-0.000833043,0.2543386537|O, -0.7099277413,1.2579669902,0.6648542303|C,1.9573280775,0.0052889912,1. 6086785811|H,1.6332561934,0.9080094644,2.1333680171|H,3.0405955278,0.0 035164066,1.4907982367|H,1.6315034592,-0.8916332773,2.1422212142|C,-1. 4737536943,-0.0043574888,-2.0608317834|H,-2.0204248464,-0.9060513428,- 1.7721533757|H,-1.2834665811,-0.0035705743,-3.1337518674|H,-2.02653694 51,0.8936039755,-1.7720679027|O,-0.7113219536,-1.2580432943,0.66403883 88||Version=x86-Win32-G03RevB.04|State=1-A|HF=-778.8164513|RMSD=4.502e -009|RMSF=1.106e-004|Dipole=0.3418517,0.0007215,-0.3196311|DipoleDeriv =-0.8310007,-0.0014905,-0.4083725,-0.0014917,-0.479692,-0.0013062,-0.5 361559,-0.0015202,-1.4239861,2.4037959,0.0021551,0.3850882,0.0006172,2 .1302683,0.0004026,0.3850927,0.0016732,2.4555818,-1.3580993,-0.0018026 ,-0.5715964,-0.0015452,-0.4796946,-0.001981,-0.4438109,-0.0019126,-0.8 968844,-0.6756512,0.1046081,-0.0123671,0.1623582,-0.8864575,-0.1523904 ,-0.0124551,-0.0985569,-0.6770367,0.3840411,0.0007159,0.1896354,0.0022 152,0.2735174,0.0021412,0.5163517,0.0017831,0.7895156,0.0592671,0.0576 747,0.0299106,0.0228282,-0.0359964,-0.0676319,-0.062053,-0.0280104,-0. 023162,-0.0878125,0.0000662,-0.0218515,0.0001835,0.0986912,-0.0002703, -0.0218651,-0.0003619,0.0216364,0.058847,-0.057706,0.0305178,-0.023695 2,-0.0352339,0.0679731,-0.0617387,0.0283901,-0.0243368,0.7404403,0.001 2932,0.5403154,0.001398,0.2735139,0.0016817,0.2135973,0.0006076,0.4331 159,-0.0208093,-0.0318825,-0.0673588,-0.0690483,-0.0358228,0.0184021,0 .0246691,0.0556916,0.0566978,0.0240693,-0.0002514,-0.0143418,-0.000176 ,0.0986923,0.0000519,-0.0143288,-0.0000455,-0.0902469,-0.0217013,0.032 1337,-0.0672332,0.0693751,-0.0354089,-0.0189205,0.0249594,-0.0556471,0 .0564314,-0.6753863,-0.105514,-0.0123461,-0.1630189,-0.886377,0.151847 8,-0.0122628,0.0979089,-0.6773261|Polar=51.8265431,0.0328669,44.489631 3,9.6871613,0.0314782,53.1290624|PolarDeriv=4.2098693,0.0149802,0.2660 264,1.1746749,0.0049016,3.1032365,0.0133288,1.1348565,0.0044413,0.0089 467,-1.4401536,0.0134369,-1.7562033,-0.0023212,-1.5375171,-0.3459524,0 .001507,-11.1853241,-3.6123694,-0.006112,-0.2581003,-1.9564547,-0.0049 347,-2.2453305,-0.0072497,0.9307282,0.0003988,-0.0005385,-0.870204,0.0 072949,1.7512301,0.0026494,0.2413587,1.7199897,0.0053502,3.7259113,11. 2695816,-0.0039008,1.5519127,1.0449193,0.0035602,2.133427,-0.0176555,1 .5130314,-0.0080872,-0.0121251,-1.0357197,-0.0191393,-2.1998877,-0.004 5007,-0.1623195,-1.0222198,-0.0195957,-4.2284821,-4.6825229,3.063653,- 1.0875802,0.6340822,-0.5667845,-1.0055725,2.7677632,-1.944425,9.222954 6,0.4476628,1.8262101,2.8216249,0.8047503,-0.5634406,1.0163259,-0.8267 927,2.9890148,4.5346339,-5.4921604,0.0128645,1.5006851,0.3389933,-0.00 30127,1.6618562,0.0286019,0.9224174,-0.047943,0.0110612,-3.2464997,0.0 443482,2.5121357,0.0007185,-3.3057915,2.5990703,0.0372929,1.4667106,-0 .0037397,1.4535113,-0.6395393,0.7914349,0.0969917,-0.6893651,0.8780718 ,-0.1286685,4.5285585,0.4844265,2.6200376,1.6786198,-0.3373138,0.26876 35,1.5329831,-0.177906,2.6246569,3.6643568,10.7167037,-0.0034369,0.229 65,0.9867317,0.0014358,0.5839842,-0.0102786,2.1315707,0.0017036,-0.002 3032,0.657593,-0.0103898,-0.2276116,0.0005418,0.1036393,1.976804,-0.00 82188,-0.5215373,-0.0113271,-1.4492231,-0.6461933,0.8058444,-0.0915524 ,-0.6930153,-0.8812311,-0.1404582,-4.4628181,-0.4820621,2.6263636,-1.6 965236,-0.3307573,-0.2655973,1.5276771,-0.1768974,-2.6312569,3.7347499 ,-1.0148342,-0.0271832,3.3991708,-2.4454042,-0.0044209,-3.2121987,-0.0 3092,3.3012319,0.0311438,-0.010446,-0.7025542,-0.0187075,-1.6560623,-0 .0008767,-1.2755649,-0.9810678,-0.005935,5.2108632,-3.7260074,-2.59585 94,-1.5719762,-0.0415524,-0.3442838,0.348023,-1.6126048,-2.6238938,-4. 5175511,-0.532764,-0.0447416,-0.9471911,0.5448868,-0.1725193,0.5367265 ,-0.7449022,-1.4827049,-0.0734467,0.8164822,0.004835,-0.0880238,-1.914 8715,0.0000908,0.6891207,0.0066945,-0.5131436,-0.0029507,0.0014994,-2. 1708834,0.0046926,-0.4437297,-0.0007262,-0.2360769,-0.4290546,-0.00121 78,-10.7812565,-3.7742128,2.6011636,-1.5681504,-0.0463272,0.3443399,0. 3426476,1.6259545,-2.6288612,4.4738411,0.5331959,-0.0386591,0.9487643, 0.5444384,0.1702864,0.5408094,-0.7557573,1.4790173,-0.0731511,-4.69546 29,-3.0652921,-1.0878814,0.6279293,0.5636689,-1.0168131,-2.760475,-1.9 543858,-9.2236915,-0.4465538,1.8192109,-2.8268304,0.7941244,0.5670224, 1.0177499,-0.8353138,-2.9879098,4.5259721|HyperPolar=2.5788848,0.04199 21,-21.6924454,0.1144997,-11.7973357,0.0413286,20.2828215,10.3994202,- 0.0811232,-0.3375858|PG=C01 [X(C2H6O4S1)]|NImag=1||0.32560907,0.000880 95,0.09019380,0.08317933,0.00020560,0.34229759,-0.08159837,-0.00010091 ,0.01974507,0.62643512,-0.00009396,-0.06808620,0.00008064,0.00054415,1 .07781108,0.01621689,0.00000737,-0.19756802,-0.08724944,0.00047794,0.6 1470146,-0.01603619,-0.00003196,-0.01158307,-0.19945227,0.00013767,0.0 1182043,0.33108632,-0.00008371,0.00753744,-0.00005215,0.00005021,-0.06 808659,-0.00012934,0.00017724,0.09019591,-0.05196234,-0.00005508,-0.02 030851,0.00829274,-0.00013582,-0.07971317,0.08354842,0.00122430,0.3368 1618,0.01190350,0.00370173,0.00144866,-0.15129572,0.15520675,0.0618555 2,-0.01714078,0.02884184,0.00512146,0.13544409,0.00118660,0.00515489,- 0.00271695,0.15607493,-0.46902315,-0.14622181,0.00282882,0.00513998,-0 .00102650,-0.17466497,0.48130310,0.00703120,-0.02862464,-0.01669638,0. 06188230,-0.14547940,-0.14312715,-0.00045464,-0.00181460,0.01231755,-0 .07769167,0.16367644,0.12518123,-0.00303091,-0.00001316,0.00048421,-0. 04418303,-0.00011346,-0.03563466,-0.07399413,-0.00003871,-0.01941611,0 .00333792,-0.00214508,0.00038285,0.60600536,0.00008394,0.00005845,0.00 004692,-0.00022300,0.00239827,0.00000351,-0.00014781,-0.05735421,-0.00 063462,-0.00029010,-0.00120352,-0.00219134,-0.00038019,0.59830149,0.00 793974,-0.00000760,0.00632227,-0.04524274,0.00005592,-0.00494418,-0.03 388234,-0.00059188,-0.18603737,0.00863563,-0.00525601,-0.00268760,-0.0 7062238,-0.00062113,0.44675133,-0.00042314,0.00043447,0.00037269,0.004 48529,-0.00405519,-0.00327273,0.00128130,-0.01201396,-0.01348236,-0.00 006993,0.00109455,0.00080122,-0.08200233,0.07220217,0.04359449,0.07910 510,-0.00034199,0.00005591,-0.00005447,0.00227641,-0.00109671,-0.00140 666,-0.00446292,0.00767494,-0.00133146,-0.00023219,0.00050705,0.001130 33,0.06956804,-0.24561829,-0.10173977,-0.07572800,0.25478122,-0.001192 87,0.00027987,-0.00039783,0.01004211,-0.00374521,-0.00211938,-0.003730 69,-0.02489801,-0.03106423,-0.00054617,0.00207235,0.00130825,0.0373926 8,-0.09598880,-0.10214805,-0.03763971,0.11292786,0.12262837,-0.0006905 5,-0.00000210,-0.00047941,0.00347469,-0.00000339,-0.00019581,-0.014122 27,-0.00001749,-0.00716955,-0.00028571,0.00010468,-0.00010201,-0.32757 070,0.00049040,0.03783642,-0.00636095,-0.00062413,0.00202774,0.3520312 4,-0.00001153,0.00016621,-0.00000295,0.00001875,-0.00214514,-0.0000240 4,-0.00019641,0.00150159,-0.00005812,0.00032139,0.00048315,0.00054246, 0.00053764,-0.05301693,-0.00003159,0.02769407,0.00249082,-0.00269918,- 0.00050149,0.04745273,-0.00253135,-0.00000300,-0.00104918,0.00152339,- 0.00003000,-0.00594587,-0.04282237,-0.00000397,-0.00877888,-0.00088639 ,0.00091661,0.00124973,0.05030182,-0.00004472,-0.05101927,0.01427705,0 .00217087,0.00032849,-0.03383705,0.00011592,0.06409070,-0.00042896,-0. 00043155,0.00036574,0.00447985,0.00401494,-0.00329343,0.00134060,0.011 89254,-0.01360911,-0.00078355,-0.00027067,0.00047457,-0.08232200,-0.07 206922,0.04447971,0.00493046,0.00990591,-0.00509843,-0.00642087,-0.027 53881,0.01454466,0.07941131,0.00033190,0.00005085,0.00005159,-0.002184 02,-0.00102759,0.00140057,0.00445105,0.00789700,0.00096992,0.00039392, 0.00015626,-0.00017154,-0.06951521,-0.24331953,0.10298445,-0.01001259, -0.01893873,0.01217771,0.00066083,0.00254114,-0.00221546,0.07567502,0. 25218102,-0.00120745,-0.00028080,-0.00040090,0.01007034,0.00372036,-0. 00216083,-0.00372164,0.02451529,-0.03129815,-0.00132380,0.00031451,0.0 0067359,0.03825763,0.09724998,-0.10407134,-0.00502838,-0.01187169,0.01 074240,0.00202929,0.00268252,0.00032253,-0.03858777,-0.11409159,0.1248 1963,-0.18196740,-0.00042153,-0.04114207,0.00029263,0.00004324,-0.0422 5287,0.00571643,-0.00000034,0.00852801,-0.00325642,0.00506765,0.008206 59,0.00055391,-0.00001374,-0.00267356,-0.00010388,0.00008642,0.0003107 8,0.00036410,0.00000281,0.00067764,-0.00010299,-0.00008488,0.00031227, 0.45692078,-0.00044606,-0.05735320,-0.00012734,0.00001152,0.00239826,- 0.00017371,0.00002703,0.00005852,0.00006279,0.00214062,-0.00115346,0.0 0047605,0.00001182,0.00093399,-0.00000934,0.00010866,-0.00003330,0.000 15631,0.00000247,0.00003323,0.00000386,-0.00010952,-0.00003511,-0.0001 5320,-0.00043630,0.59830251,-0.02667570,-0.00004999,-0.07806586,-0.032 64457,-0.00008282,-0.04942001,0.00107230,-0.00001960,-0.00242499,-0.00 002456,0.00244226,0.00389869,-0.00153236,0.00001289,0.00027111,-0.0000 0958,0.00001973,0.00015748,0.00000317,-0.00000163,-0.00033885,-0.00001 090,-0.00001900,0.00015656,-0.08064558,-0.00029996,0.59583505,-0.02980 104,-0.02397859,-0.00580674,-0.00254992,-0.00346152,0.00957242,-0.0003 4311,0.00024978,-0.00118935,0.00071964,-0.00032011,-0.00122174,0.00013 614,0.00014935,0.00032678,-0.00000163,-0.00000786,-0.00004685,-0.00002 834,0.00000765,-0.00005477,-0.00005268,0.00001752,-0.00014305,-0.10780 229,-0.10080391,0.03583679,0.12783785,-0.00097910,0.00770261,-0.004539 07,-0.00155589,-0.00108715,0.00216477,-0.00003104,0.00005504,-0.000343 34,0.00019736,0.00015575,-0.00039144,0.00001380,-0.00003324,0.00008719 ,-0.00001201,-0.00000365,-0.00000860,-0.00000231,0.00000370,-0.0000151 4,0.00000263,0.00002129,-0.00001882,-0.10636221,-0.24520604,0.06263043 ,0.11792861,0.25431913,-0.01559047,-0.01363527,-0.00000167,-0.00374934 ,-0.00429016,0.00490758,0.00037763,0.00045209,-0.00047853,0.00057165,0 .00026001,-0.00083655,0.00000666,0.00011905,-0.00008269,-0.00000644,-0 .00001257,-0.00000521,0.00000961,0.00000936,-0.00000409,-0.00008712,-0 .00000218,-0.00006797,0.04204633,0.06563245,-0.07675437,-0.03456371,-0 .06803188,0.07434704,-0.00545690,-0.00001459,-0.04224002,-0.00599240,- 0.00002327,0.00088694,-0.00084606,-0.00000529,-0.00254182,0.00130246,- 0.00090104,-0.00079053,-0.00038125,0.00000567,0.00062752,-0.00000116,- 0.00001504,-0.00005288,-0.00007456,-0.00000100,-0.00023852,-0.00000194 ,0.00001457,-0.00005368,-0.05816331,-0.00002714,0.06841627,-0.00079695 ,0.00222148,0.01469321,0.06991646,-0.00003484,0.00150158,-0.00014437,- 0.00001809,-0.00214513,0.00001501,-0.00000146,0.00016622,-0.00000820,- 0.00050253,0.00047198,-0.00035858,-0.00000129,0.00003323,0.00000188,0. 00000887,0.00000376,0.00000834,-0.00000018,0.00001588,-0.00000071,-0.0 0000893,0.00000367,-0.00000884,-0.00002331,-0.05301608,0.00025983,-0.0 0454537,0.00251021,0.02742256,0.00008037,0.04745176,-0.00658694,-0.000 01648,-0.01744421,-0.00083232,-0.00000285,0.00352113,-0.00048987,-0.00 000353,-0.00089367,0.00000756,-0.00017003,-0.00034679,-0.00004694,0.00 000348,0.00040650,0.00001145,-0.00000337,-0.00003123,-0.00003257,-0.00 000031,-0.00009279,0.00001118,0.00000322,-0.00003158,0.05595081,0.0002 2623,-0.32042696,0.00240423,-0.00048559,-0.00525611,-0.05280592,-0.000 21915,0.34620599,-0.02995758,0.02372021,-0.00583962,-0.00257746,0.0034 4605,0.00959275,-0.00034461,-0.00025156,-0.00119994,0.00129568,-0.0019 9011,-0.00046384,0.00013522,-0.00014483,0.00032842,-0.00005241,-0.0000 1909,-0.00014289,-0.00002858,-0.00000830,-0.00005541,-0.00000239,0.000 00751,-0.00004802,-0.10918410,0.10168399,0.03627183,0.01139449,-0.0125 6063,-0.00460041,-0.00081325,0.00452965,0.00240404,0.12941117,0.000719 62,0.00787028,0.00450904,0.00154437,-0.00103727,-0.00209729,0.00002959 ,0.00005173,0.00033617,-0.00111826,0.00047901,0.00016795,-0.00001336,- 0.00003518,-0.00008632,-0.00000326,0.00002135,0.00001748,0.00000228,0. 00000373,0.00001485,0.00001199,-0.00000372,0.00000843,0.10723725,-0.24 373485,-0.06240724,0.01277079,-0.01893911,-0.00915091,-0.00224092,0.00 252189,0.00050218,-0.11874311,0.25264599,-0.01569499,0.01353220,0.0000 1912,-0.00376434,0.00426267,0.00490472,0.00037188,-0.00044962,-0.00048 457,0.00090822,-0.00121420,-0.00002371,0.00000502,-0.00011940,-0.00008 150,-0.00008711,0.00000126,-0.00006805,0.00000940,-0.00000956,-0.00000 489,-0.00000705,0.00001252,-0.00000609,0.04248621,-0.06535179,-0.07679 996,-0.00465751,0.00910938,0.00427882,0.01487989,-0.02732537,-0.005264 72,-0.03502465,0.06780231,0.07436542,0.01187846,-0.00374297,0.00149521 ,-0.15151843,-0.15564200,0.06195399,-0.01714523,-0.02880055,0.00507996 ,0.01882882,0.01393474,0.00194573,0.00331581,0.00033736,0.00865229,-0. 00078673,-0.00040556,-0.00132282,-0.00028749,-0.00032479,-0.00089870,- 0.00004685,0.00024437,-0.00055572,-0.00326746,-0.00216318,-0.00005712, 0.00128785,0.00113930,0.00089241,0.00130885,0.00051710,0.00000529,0.00 072382,-0.00019697,0.00057502,0.13570859,-0.00121182,0.00514738,0.0027 4352,-0.15643843,-0.46887268,0.14598367,-0.00277981,0.00516245,0.00099 996,-0.01399557,-0.02247102,0.01303831,0.00208916,-0.00114454,0.005214 20,0.00028221,0.00015564,-0.00030013,-0.00010958,0.00046990,-0.0009091 1,-0.00107432,0.00047345,-0.00206614,-0.00509508,-0.00119447,-0.002484 90,0.00199367,0.00050147,0.00122746,0.00090620,0.00048104,0.00016621,0 .00033023,0.00015615,-0.00025040,0.17510315,0.48113523,0.00707494,0.02 864782,-0.01670642,0.06192680,0.14516874,-0.14303628,-0.00050603,0.001 77102,0.01234833,0.00192388,-0.01307668,0.01908914,0.00042159,0.002164 16,-0.00267919,0.00046942,0.00016995,0.00066899,-0.00009924,-0.0005228 8,0.00124237,0.00081794,-0.00110020,0.00132216,0.00819544,-0.00044234, 0.00391211,-0.00045650,-0.00015789,-0.00004625,-0.00078047,0.00035761, -0.00034557,-0.00122225,0.00038336,-0.00083457,-0.07776553,-0.16336265 ,0.12506518||-0.00005993,-0.00000554,-0.00011476,0.00013921,-0.0000008 6,-0.00012946,0.00011102,0.00000594,0.00006725,-0.00013115,0.00036615, 0.00011886,-0.00004660,-0.00000369,-0.00017559,-0.00000376,0.00000420, 0.00003593,0.00004383,-0.00000045,0.00002394,-0.00000416,-0.00000354,0 .00003612,0.00017217,0.00000582,0.00005862,-0.00003639,-0.00000433,0.0 0000104,-0.00002101,-0.00000050,-0.00004533,-0.00003613,0.00000344,0.0 0000179,-0.00012711,-0.00036664,0.00012160|||@ AND ALL THIS SCIENCE I DON'T UNDERSTAND IT'S JUST MY JOB FIVE DAYS A WEEK -- ELTON JOHN, "ROCKET MAN" Job cpu time: 0 days 0 hours 37 minutes 40.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 12 04:13:20 2010.