Entering Gaussian System, Link 0=g03 Input=a0004.gjf Output=a0004.log Initial command: l1.exe .\gxx.inp a0004.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2712. 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 14-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; -------------------------------------- 4-Butanelactim (2-Hydroxy-1-pyrroline) -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.09397 0.00004 0.7498 O -0.07028 -0.00001 2.10709 C 1.19554 0.00005 -0.05354 H 1.80609 0.88204 0.18272 C 0.65763 -0.00012 -1.50144 H 1.80623 -0.88179 0.18289 H 0.99804 0.87974 -2.05482 H 0.99791 -0.88021 -2.05454 N -1.19202 0.00002 0.11395 C -0.89699 0. -1.31979 H -1.36351 -0.87858 -1.78258 H -1.36338 0.87867 -1.78256 H 0.85172 0.00023 2.40431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093971 0.000038 0.749795 2 8 0 -0.070279 -0.000010 2.107095 3 6 0 1.195544 0.000051 -0.053538 4 1 0 1.806091 0.882037 0.182723 5 6 0 0.657628 -0.000117 -1.501437 6 1 0 1.806230 -0.881791 0.182889 7 1 0 0.998037 0.879744 -2.054821 8 1 0 0.997911 -0.880206 -2.054541 9 7 0 -1.192021 0.000019 0.113952 10 6 0 -0.896988 0.000003 -1.319793 11 1 0 -1.363511 -0.878582 -1.782576 12 1 0 -1.363376 0.878669 -1.782559 13 1 0 0.851716 0.000228 2.404309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.357506 0.000000 3 C 1.519274 2.504125 0.000000 4 H 2.170191 2.828777 1.098402 0.000000 5 C 2.373384 3.681216 1.544592 2.221162 0.000000 6 H 2.170201 2.828673 1.098398 1.763828 2.221168 7 H 3.135640 4.385978 2.194995 2.378982 1.093740 8 H 3.135496 4.385771 2.194976 2.960406 1.093742 9 N 1.268862 2.287121 2.393433 3.125918 2.455745 10 C 2.219917 3.525196 2.445832 3.215925 1.565192 11 H 2.965908 4.192121 3.210971 4.124143 2.221653 12 H 2.965838 4.192085 3.210849 3.729324 2.221655 13 H 1.905713 0.968717 2.481780 2.573687 3.910566 6 7 8 9 10 6 H 0.000000 7 H 2.960325 0.000000 8 H 2.378965 1.759950 0.000000 9 N 3.125996 3.205284 3.205146 0.000000 10 C 3.216054 2.214798 2.214783 1.463786 0.000000 11 H 3.729655 2.956812 2.377033 2.097180 1.097143 12 H 4.124149 2.377057 2.956906 2.097174 1.097143 13 H 2.573667 4.547395 4.547294 3.069626 4.114232 11 12 13 11 H 0.000000 12 H 1.757251 0.000000 13 H 4.817629 4.817484 0.000000 Stoichiometry C4H7NO Framework group C1[X(C4H7NO)] 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 6 0 0.745670 -0.122477 0.000018 2 8 0 2.102886 -0.150527 -0.000065 3 6 0 -0.007938 1.196716 0.000058 4 1 0 0.251441 1.797811 0.882041 5 6 0 -1.475285 0.714369 -0.000075 6 1 0 0.251566 1.797954 -0.881787 7 1 0 -2.015271 1.075614 0.879803 8 1 0 -2.015042 1.075488 -0.880147 9 7 0 0.068442 -1.195498 0.000010 10 6 0 -1.353018 -0.846041 0.000033 11 1 0 -1.833266 -1.294584 -0.878542 12 1 0 -1.833198 -1.294459 0.878709 13 1 0 2.435021 0.759472 0.000170 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2546737 3.3436276 2.3901738 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 1.409111204488 -0.231447287684 0.000034442901 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.409111204488 -0.231447287684 0.000034442901 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.409111204488 -0.231447287684 0.000034442901 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.409111204488 -0.231447287684 0.000034442901 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 3.973877990334 -0.284454898921 -0.000123214047 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O2 Shell 6 SP 3 bf 17 - 20 3.973877990334 -0.284454898921 -0.000123214047 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O2 Shell 7 SP 1 bf 21 - 24 3.973877990334 -0.284454898921 -0.000123214047 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 3.973877990334 -0.284454898921 -0.000123214047 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.015001584655 2.261465840673 0.000109286909 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -0.015001584655 2.261465840673 0.000109286909 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -0.015001584655 2.261465840673 0.000109286909 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.015001584655 2.261465840673 0.000109286909 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 0.475154013692 3.397369795485 1.666816598774 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 0.475154013692 3.397369795485 1.666816598774 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 -2.787885217009 1.349961190730 -0.000141988101 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 16 SP 3 bf 49 - 52 -2.787885217009 1.349961190730 -0.000141988101 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 17 SP 1 bf 53 - 56 -2.787885217009 1.349961190730 -0.000141988101 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 -2.787885217009 1.349961190730 -0.000141988101 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.475391744697 3.397640229720 -1.666335123026 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.475391744697 3.397640229720 -1.666335123026 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -3.808310512026 2.032615985514 1.662586268795 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -3.808310512026 2.032615985514 1.662586268795 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -3.807877384804 2.032377448042 -1.663237445944 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -3.807877384804 2.032377448042 -1.663237445944 0.1612777588D+00 0.1000000000D+01 Atom N9 Shell 25 S 6 bf 69 - 69 0.129337004719 -2.259163232971 0.000019702641 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N9 Shell 26 SP 3 bf 70 - 73 0.129337004719 -2.259163232971 0.000019702641 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N9 Shell 27 SP 1 bf 74 - 77 0.129337004719 -2.259163232971 0.000019702641 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N9 Shell 28 D 1 bf 78 - 83 0.129337004719 -2.259163232971 0.000019702641 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -2.556832916614 -1.598785383551 0.000061776635 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -2.556832916614 -1.598785383551 0.000061776635 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -2.556832916614 -1.598785383551 0.000061776635 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -2.556832916614 -1.598785383551 0.000061776635 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -3.464370431299 -2.446408974163 -1.660203444549 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -3.464370431299 -2.446408974163 -1.660203444549 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -3.464241559487 -2.446173245739 1.660518837969 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -3.464241559487 -2.446173245739 1.660518837969 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 4.601522256256 1.435194422300 0.000320991815 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 4.601522256256 1.435194422300 0.000320991815 0.1612777588D+00 0.1000000000D+01 There are 104 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. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.4656804900 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -286.596471581 A.U. after 14 cycles Convg = 0.4583D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 104 NOA= 23 NOB= 23 NVA= 81 NVB= 81 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. 22 vectors were produced by pass 5. 4 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.17D-15 Conv= 1.00D-12. Inverted reduced A of dimension 221 with in-core refinement. Isotropic polarizability for W= 0.000000 48.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18427 -14.30112 -10.27036 -10.20527 -10.20474 Alpha occ. eigenvalues -- -10.19186 -1.07021 -0.91883 -0.76843 -0.71111 Alpha occ. eigenvalues -- -0.61190 -0.57498 -0.50285 -0.48756 -0.43622 Alpha occ. eigenvalues -- -0.42253 -0.41502 -0.39659 -0.35209 -0.34539 Alpha occ. eigenvalues -- -0.34174 -0.25347 -0.24614 Alpha virt. eigenvalues -- 0.03493 0.05425 0.08881 0.10892 0.14259 Alpha virt. eigenvalues -- 0.16937 0.17954 0.18703 0.19371 0.24098 Alpha virt. eigenvalues -- 0.24372 0.30290 0.32432 0.45946 0.49944 Alpha virt. eigenvalues -- 0.52878 0.56742 0.58624 0.61432 0.62937 Alpha virt. eigenvalues -- 0.63421 0.65423 0.69451 0.71088 0.71851 Alpha virt. eigenvalues -- 0.76574 0.79556 0.81802 0.82290 0.83251 Alpha virt. eigenvalues -- 0.85445 0.86843 0.89898 0.90564 0.94199 Alpha virt. eigenvalues -- 0.94252 0.99530 1.00369 1.03471 1.10389 Alpha virt. eigenvalues -- 1.27421 1.33555 1.39909 1.41107 1.43744 Alpha virt. eigenvalues -- 1.51919 1.67140 1.69517 1.73199 1.73647 Alpha virt. eigenvalues -- 1.78344 1.79530 1.87746 1.91073 1.92152 Alpha virt. eigenvalues -- 1.94346 1.99376 2.01796 2.05057 2.15797 Alpha virt. eigenvalues -- 2.17858 2.22985 2.32331 2.39481 2.45572 Alpha virt. eigenvalues -- 2.47902 2.51860 2.53412 2.57522 2.59044 Alpha virt. eigenvalues -- 2.65908 2.68924 2.79686 3.00210 3.10653 Alpha virt. eigenvalues -- 3.91374 4.03814 4.13948 4.23482 4.44512 Alpha virt. eigenvalues -- 4.59852 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.18427 -14.30112 -10.27036 -10.20527 -10.20474 1 1 C 1S -0.00003 0.00006 0.99285 -0.00190 -0.00001 2 2S 0.00027 0.00039 0.04862 -0.00047 -0.00043 3 2PX 0.00043 0.00005 0.00088 0.00006 0.00001 4 2PY -0.00009 0.00000 -0.00012 -0.00011 -0.00005 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00190 -0.00064 -0.00902 0.00579 0.00231 7 3PX -0.00295 -0.00031 0.00422 -0.00205 -0.00265 8 3PY 0.00120 0.00083 -0.00347 0.00423 -0.00021 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00007 -0.00022 -0.00837 -0.00026 -0.00001 11 4YY -0.00004 -0.00035 -0.00905 -0.00044 0.00004 12 4ZZ -0.00006 0.00000 -0.00959 -0.00020 -0.00018 13 4XY -0.00005 -0.00039 0.00027 0.00015 0.00007 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.99270 -0.00002 0.00005 -0.00002 -0.00006 17 2S 0.02570 -0.00008 0.00068 -0.00011 -0.00027 18 2PX -0.00048 0.00001 0.00007 0.00005 0.00004 19 2PY 0.00094 0.00000 -0.00007 0.00004 0.00001 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.01358 0.00052 -0.00338 0.00033 0.00169 22 3PX -0.00113 -0.00012 0.00220 -0.00019 -0.00052 23 3PY -0.00032 0.00006 0.00053 -0.00067 -0.00003 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00812 -0.00004 -0.00069 0.00001 -0.00014 26 4YY -0.00826 -0.00006 0.00050 -0.00005 -0.00016 27 4ZZ -0.00819 -0.00007 0.00061 -0.00013 -0.00018 28 4XY 0.00003 -0.00009 -0.00008 0.00008 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00003 0.00000 0.00159 0.99304 0.00193 32 2S 0.00017 0.00004 -0.00033 0.05054 0.00013 33 2PX -0.00005 -0.00001 -0.00010 0.00011 0.00004 34 2PY 0.00005 0.00006 0.00017 -0.00009 0.00007 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00165 -0.00038 0.00597 -0.02228 -0.00199 37 3PX 0.00034 -0.00012 0.00082 0.00003 0.00047 38 3PY 0.00066 0.00016 -0.00293 0.00273 0.00101 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00001 0.00000 -0.00033 -0.00905 0.00000 41 4YY -0.00004 -0.00009 -0.00030 -0.00899 -0.00004 42 4ZZ 0.00005 -0.00003 -0.00016 -0.00879 -0.00004 43 4XY -0.00001 0.00002 0.00017 0.00004 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00001 0.00002 -0.00023 0.00011 0.00004 47 2S 0.00007 -0.00003 0.00035 0.00278 -0.00007 48 5 C 1S 0.00000 0.00000 0.00000 0.00701 0.00643 49 2S -0.00001 0.00005 0.00001 -0.00008 -0.00007 50 2PX 0.00003 -0.00002 -0.00005 -0.00005 0.00001 51 2PY 0.00000 0.00003 -0.00001 0.00002 0.00006 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 3S 0.00069 -0.00019 -0.00190 0.00621 0.00598 54 3PX 0.00017 0.00004 -0.00038 0.00254 0.00061 55 3PY 0.00004 0.00007 0.00079 0.00022 -0.00218 56 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 4XX -0.00001 -0.00001 0.00009 -0.00049 -0.00025 58 4YY 0.00000 -0.00005 -0.00001 -0.00030 -0.00051 59 4ZZ 0.00002 -0.00002 -0.00002 -0.00021 -0.00019 60 4XY 0.00004 0.00001 -0.00004 -0.00010 0.00003 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00001 0.00002 -0.00023 0.00011 0.00004 64 2S 0.00007 -0.00003 0.00035 0.00278 -0.00007 65 7 H 1S -0.00003 0.00002 0.00006 -0.00024 -0.00025 66 2S -0.00002 0.00001 -0.00006 -0.00003 -0.00009 67 8 H 1S -0.00003 0.00002 0.00006 -0.00024 -0.00025 68 2S -0.00002 0.00001 -0.00006 -0.00003 -0.00009 69 9 N 1S -0.00002 0.99275 -0.00026 -0.00004 -0.00012 70 2S 0.00000 0.03471 0.00002 -0.00020 -0.00008 71 2PX 0.00000 -0.00031 -0.00004 -0.00005 0.00012 72 2PY 0.00000 0.00155 -0.00013 -0.00002 -0.00004 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00060 0.00372 -0.00026 0.00109 0.00200 75 3PX 0.00043 0.00071 -0.00092 0.00092 -0.00139 76 3PY -0.00002 -0.00032 -0.00034 0.00012 -0.00055 77 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XX -0.00008 -0.00808 -0.00032 0.00004 -0.00048 79 4YY -0.00006 -0.00785 -0.00010 -0.00004 -0.00026 80 4ZZ -0.00001 -0.00818 0.00011 -0.00015 -0.00003 81 4XY 0.00001 0.00026 -0.00008 0.00008 0.00011 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S 0.00003 0.00000 -0.00015 -0.00197 0.99303 85 2S 0.00013 0.00017 -0.00048 -0.00011 0.04988 86 2PX 0.00001 0.00029 0.00004 0.00005 0.00034 87 2PY -0.00001 -0.00008 -0.00004 -0.00011 -0.00002 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S -0.00058 0.00027 0.00195 -0.00059 -0.01865 90 3PX -0.00027 -0.00013 0.00078 -0.00013 -0.00088 91 3PY -0.00030 0.00013 0.00149 -0.00060 -0.00120 92 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XX 0.00000 0.00001 0.00015 0.00005 -0.00888 94 4YY 0.00003 0.00000 -0.00002 0.00000 -0.00906 95 4ZZ 0.00006 -0.00002 -0.00016 -0.00001 -0.00876 96 4XY -0.00006 -0.00003 0.00012 0.00001 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00002 -0.00002 -0.00006 0.00002 0.00001 100 2S -0.00002 -0.00010 0.00023 -0.00008 0.00285 101 12 H 1S 0.00002 -0.00002 -0.00006 0.00002 0.00002 102 2S -0.00002 -0.00010 0.00023 -0.00008 0.00285 103 13 H 1S 0.00042 -0.00003 0.00005 0.00008 -0.00003 104 2S -0.00105 -0.00006 -0.00004 0.00017 0.00016 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.19186 -1.07021 -0.91883 -0.76843 -0.71111 1 1 C 1S 0.00002 -0.09010 -0.09355 0.01583 0.09774 2 2S -0.00006 0.17176 0.18729 -0.03608 -0.20477 3 2PX -0.00001 0.10750 -0.14482 -0.00150 0.02904 4 2PY -0.00010 -0.00789 -0.09795 0.17353 -0.01980 5 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 6 3S -0.00065 0.03710 0.05329 -0.00901 -0.13908 7 3PX -0.00065 -0.03425 0.00148 0.00006 0.01678 8 3PY -0.00075 0.02166 0.03709 0.00599 -0.03024 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00004 0.01922 -0.00809 0.00346 0.01125 11 4YY -0.00001 -0.01134 0.00800 0.00142 -0.00529 12 4ZZ -0.00002 -0.01509 -0.01178 0.00317 0.01030 13 4XY -0.00001 0.00334 0.00954 -0.01332 0.00628 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S -0.00003 -0.19828 0.05670 0.00331 -0.03907 17 2S -0.00015 0.43610 -0.12997 -0.00670 0.09180 18 2PX 0.00004 -0.08049 -0.02168 0.02086 0.11259 19 2PY -0.00001 0.08932 -0.04924 0.04270 0.05886 20 2PZ 0.00000 0.00003 -0.00001 0.00000 0.00001 21 3S 0.00081 0.44059 -0.12958 -0.01280 0.10683 22 3PX -0.00038 -0.04486 -0.01414 0.00990 0.05723 23 3PY 0.00015 0.04291 -0.03070 0.02153 0.03189 24 3PZ 0.00000 0.00001 0.00000 0.00000 0.00001 25 4XX -0.00006 0.00793 0.00484 -0.00312 -0.00956 26 4YY -0.00007 0.01126 -0.00826 0.00403 0.00970 27 4ZZ -0.00010 -0.01196 0.00142 0.00008 0.00002 28 4XY -0.00004 0.00391 -0.00081 -0.00318 0.00697 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 31 3 C 1S -0.00735 -0.01608 -0.04761 -0.13906 0.09278 32 2S -0.00082 0.02903 0.08929 0.26556 -0.18175 33 2PX 0.00006 0.01350 -0.00908 -0.04047 -0.07071 34 2PY 0.00005 -0.01631 -0.04505 -0.00906 0.01319 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00660 -0.00192 0.05071 0.24163 -0.16013 37 3PX -0.00213 0.01339 -0.01562 0.00678 -0.01681 38 3PY -0.00117 0.00638 -0.00411 -0.00148 -0.00749 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00038 0.00186 -0.00108 0.00172 0.00750 41 4YY -0.00018 0.00260 0.00552 -0.00409 -0.00288 42 4ZZ -0.00009 -0.00076 -0.00273 -0.00070 -0.00163 43 4XY -0.00010 -0.00387 0.00072 0.00592 0.00479 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00025 0.00549 0.01773 0.08229 -0.06694 47 2S -0.00013 0.00050 -0.00054 0.01597 -0.01529 48 5 C 1S 0.99303 -0.00450 -0.04650 -0.12879 -0.06395 49 2S 0.05032 0.00800 0.08516 0.24492 0.12414 50 2PX 0.00015 0.00557 0.03056 0.04804 -0.05974 51 2PY 0.00006 -0.00243 -0.02741 0.01944 -0.07498 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 3S -0.02083 0.01618 0.05590 0.21096 0.10750 54 3PX -0.00192 0.00297 0.00613 0.01036 -0.01356 55 3PY 0.00120 0.00259 -0.01068 0.00636 -0.01335 56 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 4XX -0.00897 0.00062 0.00186 0.00510 -0.00984 58 4YY -0.00903 0.00029 0.00272 -0.00473 0.00773 59 4ZZ -0.00874 -0.00013 -0.00282 -0.00124 0.00110 60 4XY -0.00002 0.00046 -0.00285 0.00123 -0.00453 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S -0.00025 0.00549 0.01773 0.08229 -0.06694 64 2S -0.00013 0.00050 -0.00054 0.01597 -0.01529 65 7 H 1S 0.00006 0.00079 0.01719 0.07402 0.04505 66 2S 0.00280 -0.00086 0.00159 0.01515 0.01271 67 8 H 1S 0.00006 0.00079 0.01719 0.07402 0.04505 68 2S 0.00280 -0.00085 0.00159 0.01515 0.01271 69 9 N 1S 0.00004 -0.03073 -0.15438 0.08794 -0.00218 70 2S 0.00013 0.06107 0.31031 -0.18490 0.00479 71 2PX 0.00005 0.01890 -0.01843 -0.03545 -0.14047 72 2PY 0.00001 0.03179 0.13351 -0.05110 -0.06107 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S -0.00190 0.06060 0.32656 -0.19743 0.00030 75 3PX 0.00033 0.01498 -0.01024 -0.00609 -0.04955 76 3PY -0.00062 0.01142 0.06013 -0.01910 -0.01781 77 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XX 0.00007 0.00182 -0.00260 0.00227 0.01245 79 4YY 0.00011 0.00047 0.00239 0.00317 -0.00939 80 4ZZ 0.00006 -0.00314 -0.01534 0.00570 0.00000 81 4XY 0.00000 0.00479 0.00051 -0.00543 -0.01118 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S -0.00672 -0.00745 -0.08259 -0.02289 -0.13892 85 2S -0.00079 0.01588 0.15621 0.04265 0.27417 86 2PX 0.00004 0.01101 0.08339 -0.05210 -0.01911 87 2PY -0.00003 0.00140 0.00859 0.07087 -0.00337 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00664 0.00065 0.07630 0.04516 0.24266 90 3PX 0.00032 -0.00512 -0.00239 -0.00548 -0.01191 91 3PY 0.00252 -0.00558 0.00207 0.01202 0.00550 92 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XX -0.00012 0.00226 0.01341 -0.01146 -0.00507 94 4YY -0.00037 -0.00020 -0.00313 0.01000 -0.00087 95 4ZZ -0.00010 -0.00019 -0.00589 0.00000 0.00070 96 4XY 0.00004 -0.00033 0.00023 0.00289 -0.00055 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S -0.00026 0.00221 0.03125 0.01194 0.09477 100 2S -0.00016 -0.00149 0.00008 0.00178 0.02418 101 12 H 1S -0.00026 0.00221 0.03125 0.01194 0.09477 102 2S -0.00016 -0.00149 0.00008 0.00178 0.02418 103 13 H 1S -0.00007 0.12065 -0.05270 0.02093 0.06955 104 2S 0.00025 -0.00368 -0.00585 0.00787 0.01833 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.61190 -0.57498 -0.50285 -0.48756 -0.43622 1 1 C 1S -0.03784 0.05377 0.07456 -0.00001 -0.03756 2 2S 0.08600 -0.11598 -0.16406 0.00001 0.08712 3 2PX 0.10948 -0.22248 0.12561 0.00001 0.04510 4 2PY -0.16079 -0.11591 -0.18195 -0.00003 0.02627 5 2PZ -0.00002 0.00002 -0.00002 0.15960 0.00007 6 3S 0.07715 -0.10116 -0.12741 0.00002 0.03868 7 3PX 0.00195 -0.02668 0.05135 0.00000 0.04271 8 3PY -0.03042 -0.04201 -0.07654 0.00000 0.07945 9 3PZ -0.00001 0.00000 -0.00001 0.07221 0.00004 10 4XX 0.00329 -0.00934 0.00385 0.00000 -0.01694 11 4YY -0.00881 0.01329 0.00822 0.00000 0.00794 12 4ZZ -0.00612 0.00658 0.00496 0.00000 -0.00206 13 4XY -0.00467 0.01529 -0.00043 0.00000 0.01926 14 4XZ 0.00000 0.00000 0.00000 -0.00387 0.00001 15 4YZ 0.00000 0.00000 0.00000 0.00156 0.00000 16 2 O 1S -0.00555 -0.01743 -0.03279 0.00000 0.06708 17 2S 0.01206 0.04053 0.08137 -0.00001 -0.14625 18 2PX -0.17602 0.33674 0.00411 0.00000 -0.10732 19 2PY -0.17760 0.16547 -0.17960 -0.00002 0.33905 20 2PZ -0.00003 0.00004 -0.00003 0.10440 0.00016 21 3S 0.02457 0.05019 0.09497 -0.00001 -0.28671 22 3PX -0.08287 0.17093 0.02262 0.00000 -0.08053 23 3PY -0.08856 0.08467 -0.10097 -0.00001 0.19370 24 3PZ -0.00001 0.00002 -0.00002 0.06357 0.00010 25 4XX 0.01095 -0.01573 0.00064 0.00000 0.00488 26 4YY -0.01769 0.02119 -0.00878 0.00000 0.02370 27 4ZZ 0.00080 -0.00007 0.00475 0.00000 -0.00262 28 4XY -0.00171 0.01645 0.00858 0.00000 -0.01360 29 4XZ 0.00000 0.00000 0.00000 -0.00621 -0.00001 30 4YZ -0.00001 0.00001 0.00000 0.00513 0.00001 31 3 C 1S 0.07064 0.00663 -0.04290 0.00000 0.03034 32 2S -0.14053 -0.01466 0.08718 0.00000 -0.06539 33 2PX -0.11261 -0.10449 -0.04811 -0.00002 0.17849 34 2PY -0.02844 0.00719 0.31450 0.00000 0.08072 35 2PZ -0.00002 0.00000 0.00001 0.26674 0.00001 36 3S -0.16025 -0.00496 0.10629 -0.00001 -0.10360 37 3PX -0.05468 -0.03855 -0.02128 -0.00001 0.09079 38 3PY -0.00986 -0.00741 0.12245 0.00000 0.04278 39 3PZ -0.00001 0.00000 0.00000 0.12144 0.00001 40 4XX 0.01278 0.00194 -0.00367 0.00000 0.00147 41 4YY -0.00145 -0.00071 -0.00935 0.00000 -0.00014 42 4ZZ -0.00462 -0.00177 0.01533 0.00000 0.00452 43 4XY 0.00067 0.00589 0.00958 0.00000 -0.00977 44 4XZ 0.00000 0.00000 0.00000 0.00284 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00638 0.00000 46 4 H 1S -0.07421 -0.01440 0.12971 0.12091 0.02273 47 2S -0.02902 -0.00349 0.08484 0.08537 0.02762 48 5 C 1S -0.11386 -0.04484 0.00867 0.00000 -0.00610 49 2S 0.23024 0.09043 -0.01747 0.00000 0.00542 50 2PX -0.08894 0.01437 -0.03280 -0.00003 -0.27795 51 2PY 0.04414 0.08489 0.14751 0.00001 0.10791 52 2PZ -0.00002 -0.00001 0.00000 0.24707 -0.00007 53 3S 0.22032 0.09161 -0.02611 0.00000 0.04262 54 3PX -0.03960 0.00092 -0.01005 -0.00002 -0.10601 55 3PY 0.01534 0.02960 0.05712 0.00000 0.04774 56 3PZ 0.00000 -0.00001 0.00000 0.10161 -0.00004 57 4XX -0.00651 0.00221 -0.00041 0.00000 -0.00605 58 4YY -0.00764 -0.00916 -0.00026 0.00000 -0.00385 59 4ZZ 0.00777 0.00252 0.00516 0.00000 0.01347 60 4XY -0.00501 -0.00329 0.00786 0.00000 -0.00383 61 4XZ 0.00000 0.00000 0.00000 -0.00366 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00458 0.00000 63 6 H 1S -0.07421 -0.01441 0.12972 -0.12090 0.02274 64 2S -0.02902 -0.00349 0.08485 -0.08536 0.02762 65 7 H 1S 0.11416 0.04605 0.02747 0.11013 0.10993 66 2S 0.04487 0.01837 0.02321 0.07660 0.08648 67 8 H 1S 0.11416 0.04605 0.02745 -0.11013 0.10996 68 2S 0.04487 0.01837 0.02320 -0.07660 0.08651 69 9 N 1S 0.01255 -0.05881 -0.06022 0.00000 -0.03705 70 2S -0.02443 0.12890 0.13622 -0.00001 0.07259 71 2PX 0.16562 0.03359 -0.00725 0.00004 0.07084 72 2PY 0.04028 0.06946 -0.11698 0.00001 -0.03575 73 2PZ -0.00001 0.00000 -0.00001 0.12545 0.00002 74 3S -0.05409 0.14071 0.16392 -0.00001 0.20559 75 3PX 0.05439 0.00191 -0.01023 0.00001 0.03490 76 3PY -0.00150 0.02001 -0.06416 0.00000 0.00647 77 3PZ 0.00000 0.00000 0.00000 0.05780 0.00001 78 4XX -0.00385 -0.01130 0.00698 0.00000 -0.00332 79 4YY 0.00461 0.00189 -0.01760 0.00000 -0.00753 80 4ZZ 0.00155 -0.00319 0.00151 0.00000 -0.00094 81 4XY 0.01002 -0.00138 0.00365 0.00000 0.00987 82 4XZ 0.00000 0.00000 0.00000 -0.00337 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.01089 0.00000 84 10 C 1S 0.05339 0.08745 0.00430 0.00000 0.01804 85 2S -0.10921 -0.18050 -0.00813 0.00000 -0.03816 86 2PX -0.06019 0.12109 0.01818 -0.00003 -0.08060 87 2PY 0.11296 0.06572 -0.14457 0.00002 -0.10290 88 2PZ -0.00001 -0.00001 0.00000 0.19847 -0.00004 89 3S -0.10902 -0.18696 -0.00817 0.00000 -0.06696 90 3PX -0.01136 0.04502 0.00334 -0.00001 -0.04213 91 3PY 0.03353 0.02726 -0.04895 0.00001 -0.04177 92 3PZ -0.00001 0.00000 0.00000 0.09163 -0.00002 93 4XX -0.00525 0.01194 0.00477 0.00000 0.00125 94 4YY 0.01194 0.00426 -0.00482 0.00000 -0.00293 95 4ZZ -0.00111 -0.00923 0.00336 0.00000 0.00530 96 4XY -0.00123 -0.00417 -0.00811 0.00000 -0.00729 97 4XZ 0.00000 0.00000 0.00000 -0.00268 0.00000 98 4YZ 0.00000 0.00000 0.00000 -0.00118 0.00000 99 11 H 1S -0.04751 -0.10670 0.02157 -0.08354 0.02674 100 2S -0.01519 -0.04651 0.01621 -0.05094 0.02863 101 12 H 1S -0.04751 -0.10670 0.02156 0.08356 0.02669 102 2S -0.01519 -0.04651 0.01620 0.05095 0.02860 103 13 H 1S -0.12144 0.16611 -0.06640 0.00000 0.12797 104 2S -0.05775 0.08353 -0.03368 0.00000 0.08884 16 17 18 19 20 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.42253 -0.41502 -0.39659 -0.35209 -0.34539 1 1 C 1S -0.02649 -0.00001 0.00001 0.02723 0.01949 2 2S 0.06411 0.00003 -0.00002 -0.06402 -0.04332 3 2PX -0.17928 -0.00005 0.00005 0.06359 0.16922 4 2PY -0.20383 -0.00003 -0.00002 -0.03390 -0.20682 5 2PZ 0.00003 -0.11609 0.24240 0.00001 0.00001 6 3S 0.09165 0.00002 -0.00001 -0.08973 -0.10128 7 3PX -0.04301 -0.00001 0.00001 0.00175 0.00881 8 3PY -0.09415 -0.00001 -0.00001 -0.01366 -0.00197 9 3PZ 0.00001 -0.06063 0.13990 0.00000 0.00003 10 4XX -0.02709 -0.00001 0.00001 0.00705 0.00990 11 4YY 0.01580 0.00001 0.00000 -0.00156 -0.00759 12 4ZZ -0.00028 0.00000 0.00000 0.00042 -0.00317 13 4XY 0.00100 0.00001 -0.00001 0.00827 0.01304 14 4XZ 0.00000 -0.00674 0.01070 0.00000 0.00003 15 4YZ 0.00000 -0.00884 -0.01035 0.00000 0.00000 16 2 O 1S -0.00473 0.00001 0.00000 -0.00414 0.04072 17 2S 0.00814 -0.00002 0.00001 0.00809 -0.08582 18 2PX 0.22870 0.00004 -0.00002 -0.04398 -0.23267 19 2PY -0.04705 0.00008 -0.00011 -0.02757 0.31189 20 2PZ 0.00005 -0.17035 0.37526 -0.00001 0.00054 21 3S 0.00577 -0.00003 0.00001 0.02749 -0.16324 22 3PX 0.13711 0.00002 -0.00001 -0.03567 -0.17614 23 3PY -0.03187 0.00005 -0.00007 -0.01688 0.19500 24 3PZ 0.00003 -0.11704 0.25332 -0.00001 0.00039 25 4XX -0.00221 0.00000 0.00000 -0.00061 0.00356 26 4YY 0.00182 0.00001 -0.00001 -0.00276 0.01876 27 4ZZ 0.00155 -0.00001 0.00001 -0.00036 -0.00410 28 4XY 0.01538 0.00000 0.00000 -0.00205 -0.00949 29 4XZ 0.00000 0.00736 -0.01517 0.00000 -0.00002 30 4YZ 0.00000 -0.00858 0.01585 0.00000 0.00003 31 3 C 1S -0.01178 0.00000 -0.00001 0.02206 0.00147 32 2S 0.02142 -0.00001 0.00002 -0.05263 0.00492 33 2PX 0.07163 0.00005 -0.00007 0.21515 -0.27126 34 2PY 0.07594 0.00003 0.00000 0.20525 0.13792 35 2PZ 0.00003 -0.26663 -0.12078 0.00002 -0.00033 36 3S 0.05101 -0.00001 0.00002 -0.08521 -0.09146 37 3PX 0.02631 0.00003 -0.00004 0.13687 -0.11226 38 3PY 0.02909 0.00001 0.00000 0.10328 0.10813 39 3PZ 0.00001 -0.12728 -0.05965 0.00001 -0.00018 40 4XX -0.00919 0.00000 0.00000 -0.00994 0.00457 41 4YY 0.00467 0.00000 0.00000 0.00451 -0.00596 42 4ZZ 0.00566 0.00000 0.00000 0.01067 0.00185 43 4XY 0.00300 0.00000 0.00000 0.00910 0.01391 44 4XZ 0.00000 -0.01254 0.00590 0.00000 -0.00002 45 4YZ 0.00000 -0.01269 -0.01105 0.00000 -0.00002 46 4 H 1S 0.05169 -0.14202 -0.06699 0.09408 0.01198 47 2S 0.03946 -0.12570 -0.05200 0.09427 0.01395 48 5 C 1S 0.02250 0.00000 0.00000 -0.00672 -0.01569 49 2S -0.04582 -0.00001 0.00001 0.01192 0.03252 50 2PX -0.05265 -0.00006 0.00012 -0.15601 0.26336 51 2PY -0.10773 0.00002 -0.00001 -0.31032 -0.08762 52 2PZ -0.00005 0.11339 -0.21874 -0.00003 0.00050 53 3S -0.07990 -0.00002 0.00000 0.05029 0.10132 54 3PX -0.01899 -0.00003 0.00005 -0.06008 0.15198 55 3PY -0.05233 0.00001 0.00000 -0.14510 -0.04455 56 3PZ -0.00003 0.06595 -0.10437 -0.00001 0.00025 57 4XX -0.00266 0.00000 0.00000 -0.01272 -0.00052 58 4YY 0.00681 0.00000 0.00000 0.01295 0.00749 59 4ZZ -0.00209 0.00000 0.00000 -0.00148 -0.01207 60 4XY 0.00605 0.00000 0.00000 -0.00665 0.01247 61 4XZ 0.00000 -0.01156 0.00857 0.00000 -0.00003 62 4YZ 0.00000 -0.00628 -0.01230 0.00000 0.00002 63 6 H 1S 0.05168 0.14203 0.06697 0.09410 0.01237 64 2S 0.03944 0.12572 0.05197 0.09429 0.01430 65 7 H 1S -0.02849 0.05803 -0.11735 -0.01038 -0.09826 66 2S -0.01291 0.04418 -0.10281 -0.01164 -0.09710 67 8 H 1S -0.02844 -0.05800 0.11730 -0.01034 -0.09881 68 2S -0.01287 -0.04415 0.10276 -0.01161 -0.09762 69 9 N 1S 0.03347 0.00000 0.00001 -0.00434 -0.00867 70 2S -0.07312 0.00000 -0.00002 0.01321 0.01164 71 2PX 0.33986 0.00008 -0.00002 -0.09007 0.13026 72 2PY 0.16739 0.00004 -0.00002 0.05498 0.00147 73 2PZ -0.00001 0.04748 0.19690 0.00001 -0.00015 74 3S -0.15621 0.00000 -0.00004 0.01621 0.07414 75 3PX 0.11619 0.00003 0.00000 -0.04799 0.07646 76 3PY 0.05007 0.00002 -0.00001 0.03112 0.01430 77 3PZ -0.00001 0.02964 0.10490 0.00001 -0.00010 78 4XX -0.00885 0.00000 0.00000 0.00112 0.00192 79 4YY 0.01516 0.00000 0.00000 0.00087 -0.00591 80 4ZZ 0.00122 0.00000 0.00000 -0.00179 -0.00173 81 4XY 0.01477 0.00000 0.00000 -0.01360 0.00608 82 4XZ 0.00000 -0.00999 -0.00027 0.00000 0.00001 83 4YZ 0.00000 0.00022 0.01436 0.00000 -0.00001 84 10 C 1S -0.01942 0.00000 -0.00001 -0.02147 -0.01450 85 2S 0.03884 0.00000 0.00001 0.05223 0.03516 86 2PX -0.32147 -0.00008 0.00003 0.14934 -0.05165 87 2PY 0.05651 0.00000 0.00001 0.33239 0.11204 88 2PZ -0.00008 0.31801 0.12764 0.00001 -0.00029 89 3S 0.03028 0.00000 0.00003 0.06256 0.02592 90 3PX -0.14757 -0.00004 0.00002 0.06051 -0.03428 91 3PY 0.03998 0.00001 0.00000 0.15778 0.02987 92 3PZ -0.00003 0.13817 0.07191 0.00001 -0.00016 93 4XX -0.01338 0.00000 0.00000 0.00171 -0.00823 94 4YY 0.00147 0.00000 0.00000 0.00592 0.00543 95 4ZZ 0.01331 0.00001 0.00000 -0.01449 0.00112 96 4XY 0.01646 0.00000 0.00000 -0.01251 0.00581 97 4XZ 0.00000 -0.01230 0.00287 0.00000 0.00000 98 4YZ 0.00000 -0.01016 -0.01122 0.00000 0.00003 99 11 H 1S 0.09500 -0.15726 -0.06250 -0.11410 0.00277 100 2S 0.07443 -0.12691 -0.04519 -0.11121 -0.00584 101 12 H 1S 0.09492 0.15732 0.06250 -0.11405 0.00245 102 2S 0.07436 0.12696 0.04518 -0.11117 -0.00611 103 13 H 1S 0.03902 0.00003 -0.00001 -0.01739 0.10621 104 2S 0.04788 0.00002 -0.00001 0.00054 0.06991 21 22 23 24 25 (A)--O (A)--O (A)--O (A)--V (A)--V EIGENVALUES -- -0.34174 -0.25347 -0.24614 0.03493 0.05425 1 1 C 1S -0.00003 -0.02529 0.00000 0.00000 -0.00609 2 2S 0.00007 0.06626 0.00000 0.00001 -0.00688 3 2PX -0.00026 -0.06114 0.00001 0.00002 0.10263 4 2PY 0.00034 -0.14361 -0.00003 0.00000 -0.06871 5 2PZ 0.04246 -0.00002 0.26520 0.49004 0.00001 6 3S 0.00017 0.02477 -0.00002 0.00004 0.13495 7 3PX -0.00001 -0.12169 0.00000 0.00004 0.01695 8 3PY 0.00001 0.07653 0.00000 0.00001 -0.22285 9 3PZ 0.03566 0.00000 0.15271 0.50328 0.00003 10 4XX -0.00001 0.01594 0.00000 0.00000 -0.01229 11 4YY 0.00001 -0.02826 0.00000 0.00000 0.00285 12 4ZZ 0.00000 -0.00366 0.00000 0.00000 0.00561 13 4XY -0.00002 0.01311 0.00000 0.00000 -0.00714 14 4XZ 0.01745 0.00000 -0.02687 0.00056 0.00000 15 4YZ -0.00297 0.00000 -0.02153 0.02740 0.00000 16 2 O 1S -0.00006 -0.00972 -0.00001 -0.00001 0.07755 17 2S 0.00013 0.01351 0.00001 0.00001 -0.11716 18 2PX 0.00038 -0.09079 -0.00002 0.00002 -0.04589 19 2PY -0.00058 0.03257 0.00007 0.00004 -0.26451 20 2PZ 0.32905 0.00003 -0.33274 -0.20180 -0.00008 21 3S 0.00026 0.11649 0.00004 0.00005 -0.89444 22 3PX 0.00029 -0.09809 -0.00002 0.00002 -0.10064 23 3PY -0.00037 0.01985 0.00006 0.00005 -0.41700 24 3PZ 0.23823 0.00003 -0.27434 -0.22335 -0.00014 25 4XX -0.00001 0.00107 0.00000 0.00000 0.03320 26 4YY -0.00004 -0.00607 0.00000 0.00000 0.01345 27 4ZZ 0.00001 -0.00441 -0.00001 0.00000 0.03473 28 4XY 0.00002 -0.00036 0.00000 0.00000 0.00404 29 4XZ -0.00925 0.00000 0.00038 -0.01689 0.00000 30 4YZ 0.01378 0.00000 -0.01666 -0.00578 -0.00001 31 3 C 1S -0.00001 0.02626 0.00000 0.00000 0.05960 32 2S 0.00000 -0.04777 -0.00001 0.00000 -0.06924 33 2PX 0.00044 -0.06229 -0.00003 0.00000 0.00993 34 2PY -0.00021 0.15089 0.00003 0.00001 -0.09714 35 2PZ -0.20375 0.00001 -0.06645 0.05479 -0.00001 36 3S 0.00016 -0.23001 0.00000 -0.00001 -0.84802 37 3PX 0.00018 -0.07147 -0.00003 0.00001 0.24238 38 3PY -0.00016 0.13651 0.00000 0.00000 -0.24779 39 3PZ -0.10988 0.00001 0.01384 0.27113 -0.00002 40 4XX -0.00001 -0.00302 0.00000 0.00000 0.01789 41 4YY 0.00001 0.00277 0.00000 0.00000 -0.00563 42 4ZZ -0.00001 0.00334 0.00000 0.00000 0.00289 43 4XY -0.00002 0.00045 0.00000 0.00000 0.00520 44 4XZ -0.01318 0.00000 -0.00227 0.01028 0.00000 45 4YZ -0.01379 0.00000 -0.01484 -0.03368 0.00000 46 4 H 1S -0.12655 0.02743 -0.06374 -0.10009 -0.01562 47 2S -0.11349 0.04794 -0.11976 -0.43682 0.42426 48 5 C 1S 0.00002 0.02637 0.00000 0.00000 -0.01878 49 2S -0.00005 -0.05406 0.00001 0.00001 0.01848 50 2PX -0.00043 -0.04037 0.00002 0.00001 0.10970 51 2PY 0.00012 0.16748 0.00000 0.00003 0.02424 52 2PZ 0.28530 -0.00002 0.05152 0.02399 0.00002 53 3S -0.00016 -0.13733 0.00000 0.00002 0.28222 54 3PX -0.00025 0.00923 -0.00001 0.00001 0.30202 55 3PY 0.00006 0.12705 0.00001 0.00009 0.09641 56 3PZ 0.13979 -0.00001 0.02840 0.05326 0.00005 57 4XX 0.00001 -0.00042 0.00000 0.00000 -0.00394 58 4YY -0.00001 -0.00057 0.00000 0.00000 -0.00465 59 4ZZ 0.00001 0.00321 0.00000 0.00000 0.00445 60 4XY -0.00002 -0.00379 0.00000 0.00000 -0.00505 61 4XZ -0.02005 0.00000 -0.00234 0.00351 0.00000 62 4YZ 0.01312 0.00000 0.00506 -0.00687 0.00000 63 6 H 1S 0.12651 0.02742 0.06374 0.10007 -0.01560 64 2S 0.11343 0.04792 0.11977 0.43675 0.42426 65 7 H 1S 0.17108 0.03075 0.03509 -0.01981 0.01219 66 2S 0.16752 0.05453 0.02918 -0.10692 0.07182 67 8 H 1S -0.17080 0.03075 -0.03510 0.01980 0.01218 68 2S -0.16724 0.05452 -0.02922 0.10686 0.07182 69 9 N 1S 0.00002 0.07691 0.00000 0.00000 0.03517 70 2S -0.00002 -0.15061 -0.00001 0.00000 -0.05694 71 2PX -0.00024 -0.19253 0.00000 0.00000 0.01128 72 2PY 0.00000 0.47546 0.00003 0.00001 -0.00784 73 2PZ -0.06261 -0.00002 0.41564 -0.40945 -0.00001 74 3S -0.00013 -0.33928 -0.00001 0.00001 -0.44259 75 3PX -0.00014 -0.08704 0.00001 0.00000 0.02349 76 3PY -0.00002 0.32443 0.00002 0.00001 -0.09302 77 3PZ -0.04187 -0.00001 0.30281 -0.48137 -0.00002 78 4XX 0.00000 0.00540 0.00000 0.00000 0.01426 79 4YY 0.00001 0.03206 0.00000 0.00000 -0.00282 80 4ZZ 0.00000 -0.00513 0.00000 0.00000 0.00739 81 4XY -0.00001 -0.00831 0.00000 0.00000 -0.00136 82 4XZ 0.00693 0.00000 0.00479 0.01635 0.00000 83 4YZ -0.00252 0.00000 0.02815 0.00297 0.00000 84 10 C 1S 0.00002 -0.02505 0.00000 0.00000 -0.00934 85 2S -0.00005 0.05615 0.00000 0.00000 0.02281 86 2PX 0.00010 0.13911 0.00000 0.00000 0.09791 87 2PY -0.00015 -0.11573 0.00000 0.00001 -0.04341 88 2PZ -0.17736 0.00000 -0.15397 -0.00122 0.00000 89 3S -0.00003 0.12496 0.00002 0.00006 0.06621 90 3PX 0.00006 0.04277 0.00000 0.00000 0.17186 91 3PY -0.00004 -0.02079 0.00001 0.00005 -0.04838 92 3PZ -0.09358 0.00000 -0.02324 -0.02275 0.00000 93 4XX 0.00001 0.01312 0.00000 0.00000 -0.00856 94 4YY -0.00001 -0.01563 0.00000 0.00000 0.00282 95 4ZZ -0.00001 0.00163 0.00000 0.00000 0.00447 96 4XY -0.00001 0.01362 0.00000 0.00000 0.00432 97 4XZ 0.00382 0.00000 0.02685 -0.02272 0.00000 98 4YZ 0.01550 0.00000 0.00781 0.00688 0.00000 99 11 H 1S 0.10076 0.02851 0.12275 -0.05355 0.00982 100 2S 0.08931 0.00779 0.17279 -0.13483 0.05003 101 12 H 1S -0.10080 0.02851 -0.12276 0.05356 0.00981 102 2S -0.08933 0.00779 -0.17280 0.13486 0.05002 103 13 H 1S -0.00017 -0.00356 -0.00002 -0.00003 0.12976 104 2S -0.00012 -0.01885 -0.00003 -0.00009 1.26546 26 27 28 29 30 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.08881 0.10892 0.14259 0.16937 0.17954 1 1 C 1S -0.00754 -0.00001 0.03747 0.01386 -0.00601 2 2S 0.06787 -0.00001 -0.03662 -0.03619 0.01187 3 2PX 0.04105 0.00001 0.05371 -0.02683 0.13484 4 2PY -0.01340 0.00000 -0.07898 -0.09884 -0.03833 5 2PZ -0.00001 0.16301 0.00000 -0.00001 0.00000 6 3S -0.25362 0.00016 -0.53347 -0.20674 0.04839 7 3PX -0.04636 0.00003 -0.00361 -0.03614 0.30891 8 3PY -0.00693 0.00003 -0.34056 -0.09740 0.04882 9 3PZ 0.00000 0.24789 -0.00002 0.00000 0.00004 10 4XX -0.01128 0.00000 0.00337 -0.00220 -0.02515 11 4YY 0.01364 0.00000 0.01417 -0.00375 0.02493 12 4ZZ 0.00005 0.00000 -0.00564 -0.00023 0.00153 13 4XY 0.00018 0.00000 0.00292 0.00306 0.00189 14 4XZ 0.00000 0.01060 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.00424 0.00000 0.00000 0.00000 16 2 O 1S 0.02180 0.00000 0.00575 -0.02714 0.00442 17 2S -0.06088 0.00001 -0.01329 0.03777 -0.03701 18 2PX 0.01770 0.00002 -0.05880 0.03854 0.18304 19 2PY -0.09167 0.00003 -0.04776 0.09294 0.10110 20 2PZ -0.00003 -0.09125 -0.00002 0.00003 0.00000 21 3S -0.14388 -0.00001 -0.03233 0.36934 0.05307 22 3PX -0.05619 0.00004 -0.11274 0.02595 0.27888 23 3PY -0.14297 0.00003 -0.04055 0.17956 0.17113 24 3PZ -0.00003 -0.08699 -0.00002 0.00005 0.00002 25 4XX 0.00851 0.00000 0.00405 -0.01414 -0.01119 26 4YY -0.00510 0.00000 0.00360 -0.00319 0.00167 27 4ZZ -0.00235 0.00000 -0.00309 -0.01078 -0.01229 28 4XY 0.00152 0.00000 -0.00022 -0.00195 0.00260 29 4XZ 0.00000 -0.00772 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.00232 0.00000 0.00000 0.00000 31 3 C 1S -0.05666 0.00001 -0.08920 0.06283 0.02681 32 2S 0.08442 -0.00001 0.08581 -0.05927 -0.03848 33 2PX 0.05823 0.00000 0.12266 0.10670 0.28520 34 2PY 0.11746 0.00001 0.14137 -0.08747 0.05947 35 2PZ 0.00000 -0.21475 0.00002 0.00000 -0.00007 36 3S 0.87056 -0.00023 1.63159 -1.16966 -0.41482 37 3PX 0.42111 0.00001 0.51198 0.54182 0.73702 38 3PY 0.37644 0.00009 0.36391 -0.25830 0.21918 39 3PZ 0.00003 -0.54781 0.00009 0.00001 -0.00023 40 4XX 0.01235 0.00000 -0.00027 0.00610 0.01505 41 4YY -0.00512 0.00000 -0.01132 -0.00146 -0.01081 42 4ZZ -0.01465 0.00000 -0.00999 0.00718 -0.00361 43 4XY -0.00326 0.00000 0.01191 0.01465 0.00333 44 4XZ 0.00000 0.01544 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00837 0.00000 0.00000 0.00000 46 4 H 1S -0.04413 0.04133 -0.02978 0.04971 -0.02171 47 2S -0.73714 0.66577 -0.98694 0.55747 -0.24305 48 5 C 1S -0.08194 0.00000 0.00038 -0.14429 0.00350 49 2S 0.10282 -0.00001 -0.00594 0.13267 0.01122 50 2PX -0.10296 0.00005 0.06626 -0.06093 0.21788 51 2PY 0.12043 -0.00002 -0.02943 0.00371 0.09269 52 2PZ -0.00004 -0.26293 0.00000 0.00000 0.00005 53 3S 1.40626 -0.00003 0.02219 2.56716 -0.14880 54 3PX -0.31063 0.00019 0.08249 0.04914 0.82651 55 3PY 0.33457 -0.00006 -0.32680 -0.15400 0.51118 56 3PZ -0.00014 -0.64630 0.00000 0.00005 0.00020 57 4XX -0.00122 0.00000 0.00221 -0.00972 -0.02337 58 4YY 0.00398 0.00000 -0.00659 -0.02453 0.01488 59 4ZZ -0.01595 0.00000 0.00450 0.00210 0.01214 60 4XY 0.00391 0.00000 -0.00355 -0.01344 -0.01920 61 4XZ 0.00000 -0.02172 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.01177 0.00000 0.00000 0.00000 63 6 H 1S -0.04415 -0.04133 -0.02977 0.04971 -0.02174 64 2S -0.73725 -0.66562 -0.98690 0.55748 -0.24370 65 7 H 1S -0.03100 0.08342 0.01944 0.01075 0.04661 66 2S -0.86072 0.89599 0.21105 -0.90058 0.42357 67 8 H 1S -0.03101 -0.08343 0.01943 0.01074 0.04661 68 2S -0.86085 -0.89588 0.21095 -0.90054 0.42380 69 9 N 1S -0.00276 0.00000 0.00084 0.01712 0.04800 70 2S 0.01376 -0.00001 -0.01019 -0.02931 -0.06349 71 2PX -0.01877 0.00001 0.01491 0.06564 0.26258 72 2PY 0.05389 -0.00001 0.06165 0.05043 -0.01396 73 2PZ 0.00001 -0.01821 0.00002 0.00000 -0.00001 74 3S 0.04296 0.00000 -0.03127 -0.24427 -0.68213 75 3PX 0.06612 -0.00001 -0.07281 0.11425 0.59488 76 3PY 0.14224 -0.00001 0.02506 0.05152 -0.05343 77 3PZ 0.00000 -0.01584 0.00003 0.00000 -0.00005 78 4XX 0.01113 0.00000 -0.00200 -0.00221 0.02029 79 4YY 0.00378 0.00000 -0.00600 0.00743 -0.00086 80 4ZZ -0.00633 0.00000 -0.00052 0.00248 0.01408 81 4XY 0.00368 0.00000 -0.00684 0.00846 0.00495 82 4XZ 0.00000 0.01251 0.00000 0.00000 0.00000 83 4YZ 0.00000 -0.00291 0.00000 0.00000 0.00000 84 10 C 1S -0.05472 0.00000 0.08529 0.07053 -0.10554 85 2S 0.09760 0.00001 -0.08098 -0.06659 0.13240 86 2PX -0.06309 0.00000 0.20232 0.12545 0.13223 87 2PY -0.06306 0.00000 0.08820 -0.11317 0.01439 88 2PZ 0.00000 -0.18581 -0.00003 -0.00001 0.00009 89 3S 0.77579 -0.00004 -1.58498 -1.22873 1.61088 90 3PX -0.22144 -0.00004 0.47434 0.46870 0.56713 91 3PY -0.32103 -0.00001 0.26101 -0.55818 0.04659 92 3PZ 0.00002 -0.47301 -0.00009 0.00000 0.00019 93 4XX 0.00190 0.00000 0.00330 -0.00517 -0.03257 94 4YY 0.00031 0.00000 0.00386 0.01852 -0.00034 95 4ZZ -0.00888 0.00000 0.01444 0.00523 0.01449 96 4XY -0.00352 0.00000 0.00336 0.00525 0.01668 97 4XZ 0.00000 -0.01337 0.00000 0.00000 0.00000 98 4YZ 0.00000 -0.01578 0.00000 0.00000 0.00001 99 11 H 1S -0.01855 -0.06620 0.03580 0.03076 0.03643 100 2S -0.57909 -0.63724 0.99941 0.50084 -0.32037 101 12 H 1S -0.01854 0.06620 0.03581 0.03075 0.03639 102 2S -0.57904 0.63729 0.99951 0.50088 -0.32094 103 13 H 1S 0.04504 -0.00002 0.04643 -0.05815 -0.03858 104 2S 0.36869 -0.00007 0.25106 -0.51786 -0.59569 31 32 33 34 35 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.18703 0.19371 0.24098 0.24372 0.30290 1 1 C 1S -0.00004 -0.08065 -0.00013 -0.11703 0.06884 2 2S 0.00002 0.06310 0.00018 0.16153 -0.13783 3 2PX 0.00000 0.03745 0.00020 0.15955 -0.14048 4 2PY 0.00016 0.29322 -0.00004 -0.01568 -0.07273 5 2PZ 0.12103 -0.00011 0.01012 -0.00001 -0.00001 6 3S 0.00080 1.62656 0.00219 2.12076 -0.76987 7 3PX -0.00007 -0.05974 0.00025 0.13892 -0.32659 8 3PY 0.00022 0.45503 -0.00035 -0.26851 -0.66905 9 3PZ 0.38870 -0.00026 0.17361 -0.00021 0.00006 10 4XX 0.00000 -0.01108 -0.00003 -0.01915 0.02409 11 4YY -0.00001 -0.00188 -0.00001 -0.01291 0.00237 12 4ZZ 0.00000 0.00653 0.00003 0.02279 -0.01231 13 4XY 0.00001 0.02140 -0.00001 -0.00824 -0.02979 14 4XZ 0.00403 0.00000 0.00489 0.00000 -0.00001 15 4YZ 0.00070 0.00000 -0.00844 0.00001 0.00000 16 2 O 1S 0.00001 0.02663 0.00007 0.05903 -0.02224 17 2S -0.00001 -0.04982 -0.00012 -0.11051 0.05586 18 2PX 0.00004 0.14630 0.00023 0.19815 -0.19788 19 2PY -0.00004 -0.04282 0.00007 0.06277 0.04711 20 2PZ -0.07866 0.00006 -0.03300 0.00002 0.00000 21 3S -0.00019 -0.35286 -0.00080 -0.70170 0.28624 22 3PX 0.00008 0.29449 0.00057 0.50091 -0.30954 23 3PY -0.00008 -0.07344 0.00010 0.08574 0.06249 24 3PZ -0.09620 0.00006 -0.03490 0.00001 -0.00001 25 4XX 0.00001 0.00408 0.00002 0.01567 -0.01736 26 4YY 0.00000 -0.00423 0.00001 0.00468 0.01550 27 4ZZ 0.00001 0.01332 0.00002 0.01817 -0.00519 28 4XY -0.00001 -0.01093 0.00002 0.01689 0.01328 29 4XZ -0.00526 0.00001 -0.00130 0.00000 0.00000 30 4YZ 0.00110 0.00000 -0.00281 0.00000 0.00000 31 3 C 1S 0.00004 0.08111 -0.00003 -0.01543 -0.06482 32 2S -0.00005 -0.10159 0.00000 -0.00362 0.08109 33 2PX -0.00007 -0.05194 -0.00020 -0.18822 -0.01413 34 2PY 0.00011 0.16651 0.00023 0.18299 -0.21954 35 2PZ -0.36227 0.00021 -0.19298 0.00020 -0.00006 36 3S -0.00050 -1.23854 0.00077 0.56316 1.29066 37 3PX -0.00024 -0.28831 -0.00096 -0.96318 -0.47737 38 3PY 0.00036 0.65173 0.00031 0.33927 -0.91544 39 3PZ -1.07033 0.00061 -0.92507 0.00094 -0.00018 40 4XX 0.00001 0.01748 -0.00002 -0.02189 -0.03128 41 4YY 0.00001 0.00898 0.00000 0.00755 0.00884 42 4ZZ -0.00001 -0.01377 0.00001 0.00826 0.01733 43 4XY -0.00002 -0.03032 -0.00001 -0.01023 -0.00284 44 4XZ 0.00435 0.00000 -0.01166 0.00001 0.00000 45 4YZ -0.00834 0.00001 -0.00363 0.00000 -0.00001 46 4 H 1S 0.01448 -0.05392 0.00909 0.01582 0.04981 47 2S 1.14882 0.09926 0.80781 -0.15716 0.22679 48 5 C 1S 0.00000 -0.00372 0.00001 0.00666 0.07094 49 2S 0.00000 0.00400 0.00003 0.01886 -0.07548 50 2PX -0.00007 -0.02940 -0.00024 -0.17794 -0.30804 51 2PY 0.00011 0.21293 -0.00027 -0.25931 0.16221 52 2PZ 0.05013 -0.00001 0.35950 -0.00039 -0.00003 53 3S 0.00010 0.06487 -0.00034 -0.30310 -1.27868 54 3PX -0.00029 -0.06705 -0.00087 -0.69357 -1.37470 55 3PY 0.00034 0.87460 -0.00089 -0.77964 0.97548 56 3PZ 0.21231 -0.00008 1.46395 -0.00163 -0.00008 57 4XX -0.00001 -0.02218 0.00000 0.00078 0.01393 58 4YY 0.00001 0.02885 -0.00001 -0.00409 0.00502 59 4ZZ -0.00001 -0.00984 0.00001 0.00491 -0.01311 60 4XY 0.00001 0.00516 0.00001 0.00488 -0.02264 61 4XZ -0.00782 0.00001 -0.00768 0.00001 0.00000 62 4YZ -0.01538 0.00001 0.00852 -0.00001 0.00000 63 6 H 1S -0.01453 -0.05392 -0.00905 0.01585 0.04983 64 2S -1.14864 0.10048 -0.80818 -0.15544 0.22659 65 7 H 1S -0.01074 -0.05966 -0.02171 -0.00117 -0.02242 66 2S -0.20295 -0.49791 -1.38554 0.00969 -0.56960 67 8 H 1S 0.01065 -0.05966 0.02172 -0.00123 -0.02245 68 2S 0.20216 -0.49789 1.38568 0.00668 -0.56939 69 9 N 1S -0.00002 -0.00519 0.00010 0.09814 0.05829 70 2S 0.00003 0.00660 -0.00014 -0.14504 -0.06256 71 2PX -0.00011 -0.05408 0.00001 0.03274 0.19157 72 2PY -0.00002 -0.06906 -0.00006 -0.08036 -0.06009 73 2PZ -0.12616 0.00010 0.02239 -0.00004 -0.00002 74 3S 0.00024 -0.06368 -0.00173 -1.66803 -1.38367 75 3PX -0.00028 -0.13648 0.00003 0.07973 0.60096 76 3PY -0.00012 -0.28628 -0.00044 -0.47092 -0.43432 77 3PZ -0.33017 0.00024 0.15105 -0.00019 -0.00002 78 4XX -0.00002 -0.01986 0.00003 0.02244 0.00783 79 4YY -0.00001 -0.01241 0.00000 0.00153 0.00404 80 4ZZ 0.00000 0.01605 0.00003 0.02884 0.02166 81 4XY -0.00001 -0.01716 0.00002 0.01464 -0.01133 82 4XZ -0.00157 0.00000 0.00916 -0.00001 0.00000 83 4YZ 0.00399 0.00000 -0.00282 0.00000 0.00000 84 10 C 1S 0.00004 0.00814 -0.00001 -0.00950 -0.08033 85 2S -0.00005 -0.02743 0.00002 0.01567 0.05048 86 2PX -0.00002 -0.00220 0.00018 0.19116 0.15827 87 2PY 0.00022 0.34083 -0.00024 -0.16964 0.13595 88 2PZ 0.31286 -0.00021 -0.28396 0.00034 -0.00005 89 3S -0.00066 -0.15470 -0.00006 0.06079 1.66669 90 3PX -0.00002 0.19583 0.00082 0.84098 1.14812 91 3PY 0.00067 1.02936 -0.00078 -0.57643 0.85596 92 3PZ 0.88109 -0.00063 -1.11385 0.00129 -0.00013 93 4XX 0.00001 0.00645 -0.00002 -0.02127 -0.00939 94 4YY -0.00001 -0.01220 0.00003 0.02327 -0.01793 95 4ZZ 0.00000 0.00710 0.00000 0.00092 0.02043 96 4XY -0.00001 -0.00578 -0.00002 -0.01251 0.00574 97 4XZ -0.00359 0.00000 -0.00166 0.00000 0.00000 98 4YZ 0.00982 0.00000 0.00875 -0.00001 0.00000 99 11 H 1S 0.03620 0.02362 -0.02154 -0.02629 0.05503 100 2S 1.00492 0.68466 -1.05603 -0.00490 0.23677 101 12 H 1S -0.03619 0.02366 0.02148 -0.02632 0.05503 102 2S -1.00384 0.68587 1.05593 -0.00733 0.23691 103 13 H 1S -0.00003 -0.05438 0.00002 0.02166 0.08909 104 2S 0.00013 -0.01315 -0.00002 -0.01370 0.19077 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.32432 0.45946 0.49944 0.52878 0.56742 1 1 C 1S 0.01320 0.04226 -0.00001 0.03023 0.02397 2 2S -0.06287 0.18933 0.00006 -0.39008 -0.08386 3 2PX 0.44143 0.11672 0.00000 -0.45597 -0.04804 4 2PY -0.17561 0.28587 0.00001 0.32343 -0.13468 5 2PZ -0.00003 0.00001 -0.58276 0.00002 0.00009 6 3S -1.02140 -2.44518 -0.00010 -0.39521 -0.68398 7 3PX 2.42148 0.77496 0.00003 1.90741 1.51069 8 3PY -0.62872 2.88547 0.00000 0.16273 1.03162 9 3PZ -0.00013 0.00004 0.58970 -0.00007 -0.00006 10 4XX -0.02950 -0.02544 -0.00001 0.04753 0.01633 11 4YY -0.00575 0.06312 0.00000 -0.09015 -0.00744 12 4ZZ 0.01776 -0.02385 0.00001 0.00584 -0.00904 13 4XY 0.01036 -0.00328 0.00000 0.07575 0.00417 14 4XZ 0.00000 0.00000 -0.02206 0.00000 -0.00001 15 4YZ 0.00000 0.00000 0.02009 -0.00001 0.00000 16 2 O 1S 0.06232 -0.01098 0.00000 0.00680 0.02079 17 2S -0.05765 0.00061 0.00000 0.06876 0.02620 18 2PX 0.20966 0.06394 0.00003 -0.16463 -0.13168 19 2PY 0.08220 -0.11033 0.00001 -0.02304 -0.02989 20 2PZ 0.00002 -0.00001 -0.02173 0.00003 0.00001 21 3S -1.21372 0.15378 0.00002 -0.89238 -0.77187 22 3PX 0.73728 -0.17936 -0.00002 0.35203 0.31421 23 3PY 0.21306 -0.43195 -0.00001 0.00737 -0.16759 24 3PZ -0.00001 0.00000 -0.07304 -0.00002 -0.00003 25 4XX 0.02299 0.02253 0.00001 -0.08912 -0.01503 26 4YY 0.03024 -0.01789 -0.00001 0.04824 0.02035 27 4ZZ 0.03508 -0.02454 -0.00001 0.06874 0.03657 28 4XY 0.00664 -0.02133 0.00000 -0.06181 0.01504 29 4XZ 0.00000 -0.00001 0.03168 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00770 0.00000 0.00000 31 3 C 1S -0.06130 -0.00128 0.00000 0.00901 -0.02883 32 2S -0.03647 0.08925 -0.00003 -0.19299 0.03798 33 2PX -0.05924 -0.19501 0.00007 -0.29354 0.47271 34 2PY -0.04197 -0.15882 0.00006 0.55928 0.26664 35 2PZ 0.00003 -0.00005 -0.24316 0.00003 0.00009 36 3S 1.86474 -0.56508 0.00010 0.74870 -0.20037 37 3PX -0.31875 -1.19327 -0.00011 -0.17602 -1.33441 38 3PY -1.96905 0.39839 -0.00013 -0.99264 -1.22369 39 3PZ 0.00001 0.00002 0.29012 -0.00005 -0.00021 40 4XX 0.01951 0.02674 0.00001 -0.01371 -0.05427 41 4YY -0.05250 0.00445 0.00000 -0.00036 -0.04515 42 4ZZ 0.01635 -0.01591 -0.00001 0.00338 0.07075 43 4XY -0.00041 -0.02804 0.00001 -0.01487 -0.04512 44 4XZ 0.00000 -0.00001 -0.03398 -0.00001 -0.00001 45 4YZ 0.00000 0.00000 -0.05044 0.00000 0.00000 46 4 H 1S 0.05064 -0.06932 -0.22553 0.04058 0.10054 47 2S 0.42114 0.17421 0.01736 0.10656 0.34157 48 5 C 1S 0.02270 0.00717 0.00000 -0.00770 -0.00615 49 2S 0.04781 0.01196 0.00003 0.01095 0.03946 50 2PX 0.01525 -0.07001 0.00007 -0.12581 -0.36886 51 2PY 0.17694 -0.20765 -0.00005 0.16442 -0.42263 52 2PZ -0.00004 -0.00001 -0.32101 -0.00006 -0.00006 53 3S -1.16617 -0.17934 -0.00014 -0.53152 -0.53059 54 3PX -0.74538 -0.57059 -0.00011 -0.02144 0.29942 55 3PY 0.31438 -0.57548 0.00007 -0.43785 0.42272 56 3PZ -0.00022 -0.00002 0.32052 0.00005 0.00007 57 4XX 0.00315 0.02190 -0.00002 -0.02192 -0.09419 58 4YY -0.00504 0.00335 -0.00001 -0.04185 0.06424 59 4ZZ 0.00158 -0.01452 0.00002 0.03599 0.01875 60 4XY 0.01313 0.00644 0.00001 0.03145 -0.01385 61 4XZ 0.00000 0.00001 0.06370 0.00000 -0.00001 62 4YZ 0.00000 0.00001 -0.04280 0.00001 -0.00002 63 6 H 1S 0.05060 -0.06931 0.22553 0.04061 0.10043 64 2S 0.42142 0.17423 -0.01735 0.10658 0.34163 65 7 H 1S -0.02956 -0.03824 -0.25549 0.08391 0.01198 66 2S -0.18612 -0.01483 0.11098 0.09713 0.03582 67 8 H 1S -0.02956 -0.03820 0.25551 0.08394 0.01202 68 2S -0.18635 -0.01483 -0.11097 0.09703 0.03578 69 9 N 1S -0.03306 -0.07263 0.00000 -0.01952 -0.02852 70 2S -0.00950 0.09926 0.00001 0.00285 0.10316 71 2PX -0.09859 0.37574 -0.00002 0.10115 -0.05197 72 2PY 0.06108 0.08973 0.00000 0.08928 0.08936 73 2PZ 0.00000 -0.00001 -0.14225 0.00000 -0.00001 74 3S 1.30081 2.57333 0.00000 0.56945 1.12157 75 3PX -0.62035 1.46947 0.00001 0.19141 0.19674 76 3PY 0.63230 1.34587 -0.00001 0.28256 0.53201 77 3PZ 0.00004 0.00000 -0.12348 0.00003 -0.00001 78 4XX 0.02365 0.03620 0.00000 -0.07919 -0.02478 79 4YY -0.03398 -0.00148 0.00000 0.01683 0.04522 80 4ZZ -0.01813 -0.04310 0.00000 0.01989 0.00220 81 4XY -0.00987 0.01568 0.00001 -0.03261 0.01516 82 4XZ 0.00000 0.00000 -0.02259 0.00000 0.00000 83 4YZ 0.00000 0.00000 -0.01985 0.00000 0.00001 84 10 C 1S -0.00812 -0.01144 0.00000 -0.01086 0.02247 85 2S 0.07666 0.09722 -0.00002 -0.09980 -0.05181 86 2PX 0.12846 0.33679 -0.00002 -0.22972 -0.14583 87 2PY 0.00398 -0.08748 -0.00006 -0.26488 0.38838 88 2PZ 0.00000 0.00000 -0.33440 0.00004 -0.00004 89 3S -0.35376 0.08475 0.00009 0.16221 0.23227 90 3PX -0.44555 0.50558 0.00003 0.70282 -0.05613 91 3PY 0.82814 -0.58968 0.00008 0.37793 -0.65402 92 3PZ 0.00002 0.00001 0.50109 -0.00006 0.00009 93 4XX 0.00449 -0.02339 0.00000 -0.00622 0.00601 94 4YY -0.01676 0.01920 0.00001 -0.04251 0.06916 95 4ZZ 0.00389 0.00944 -0.00001 0.02923 -0.03926 96 4XY -0.00742 -0.00082 0.00000 0.01252 -0.00462 97 4XZ 0.00000 0.00000 0.03822 0.00000 0.00000 98 4YZ 0.00000 -0.00001 0.04941 0.00001 0.00000 99 11 H 1S -0.00569 0.03676 0.21701 0.10599 -0.03648 100 2S 0.23826 0.04652 -0.01153 0.06746 -0.04571 101 12 H 1S -0.00570 0.03679 -0.21703 0.10598 -0.03656 102 2S 0.23820 0.04651 0.01150 0.06745 -0.04571 103 13 H 1S -0.03321 -0.05287 0.00001 -0.09387 0.05373 104 2S -0.46405 0.10736 -0.00002 -0.17659 0.02420 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.58624 0.61432 0.62937 0.63421 0.65423 1 1 C 1S -0.00014 0.03548 0.02402 0.00002 0.01496 2 2S 0.03384 -0.43221 0.25149 0.00004 -0.35799 3 2PX -0.01935 -0.20640 0.52417 0.00037 -0.23347 4 2PY 0.27497 0.03386 -0.11820 0.00003 -0.06540 5 2PZ 0.00019 0.00010 0.00054 -0.78176 -0.00009 6 3S 0.28531 1.24607 -0.27890 0.00002 1.06912 7 3PX 0.29090 1.04477 -0.19190 0.00007 0.65798 8 3PY -0.27096 -0.32675 0.58531 0.00035 -0.20404 9 3PZ -0.00024 -0.00024 -0.00088 1.21389 0.00012 10 4XX 0.03031 0.03764 0.02205 0.00002 0.02171 11 4YY 0.02669 0.02343 0.03418 0.00002 0.01347 12 4ZZ -0.00698 -0.04471 0.00917 0.00000 -0.03514 13 4XY -0.05572 -0.00639 -0.00567 -0.00001 -0.02512 14 4XZ -0.00001 -0.00001 -0.00001 0.01617 0.00001 15 4YZ 0.00000 0.00000 -0.00001 0.01595 0.00000 16 2 O 1S 0.01372 0.01433 0.01876 0.00002 0.00543 17 2S -0.02843 -0.03426 0.01177 0.00004 -0.06896 18 2PX -0.09549 -0.11694 0.08525 0.00002 0.03375 19 2PY 0.05955 0.11247 -0.03271 0.00004 0.09651 20 2PZ 0.00000 0.00004 0.00016 -0.24110 -0.00001 21 3S -0.25491 -0.65363 -0.08207 -0.00023 -0.28074 22 3PX 0.12908 0.37500 0.16342 0.00019 0.19062 23 3PY -0.04126 0.03387 -0.04319 -0.00005 0.03582 24 3PZ 0.00000 -0.00001 0.00002 -0.01377 -0.00001 25 4XX -0.01504 -0.10056 0.09297 0.00007 -0.10330 26 4YY 0.00721 0.02590 -0.01198 0.00000 0.01824 27 4ZZ -0.00711 0.02484 -0.00304 0.00001 0.00770 28 4XY 0.03001 0.00508 0.00892 0.00000 -0.00818 29 4XZ 0.00000 0.00000 -0.00003 0.02628 0.00000 30 4YZ 0.00001 0.00000 0.00000 -0.00309 0.00000 31 3 C 1S 0.01144 -0.00461 -0.01946 -0.00001 -0.03695 32 2S 0.00691 0.04321 0.25413 0.00020 0.33754 33 2PX 0.42223 0.29035 -0.07809 0.00007 -0.42800 34 2PY -0.05037 -0.38921 -0.23244 -0.00017 -0.44128 35 2PZ 0.00002 -0.00006 -0.00017 0.21203 -0.00002 36 3S -0.49216 0.47871 -0.70271 -0.00069 -0.86781 37 3PX -0.44809 -0.40880 0.04277 -0.00016 1.09056 38 3PY 0.48991 0.46195 0.61694 0.00050 1.13429 39 3PZ 0.00000 0.00016 0.00035 -0.42876 0.00005 40 4XX -0.05514 0.03271 -0.02671 -0.00004 -0.01557 41 4YY 0.03275 0.02105 -0.00641 0.00000 0.01077 42 4ZZ 0.01157 -0.03802 0.04894 0.00005 -0.00457 43 4XY -0.04044 0.01830 0.00197 -0.00001 -0.04572 44 4XZ -0.00002 0.00000 -0.00005 0.04278 -0.00001 45 4YZ 0.00000 0.00000 -0.00003 0.02051 0.00001 46 4 H 1S 0.03117 -0.14769 -0.00455 0.04617 -0.20832 47 2S -0.04970 -0.07855 -0.12324 0.01460 -0.26015 48 5 C 1S -0.02841 -0.03423 0.01333 0.00000 0.02831 49 2S -0.01722 0.29158 -0.04855 0.00003 -0.36104 50 2PX -0.39163 0.15363 -0.44613 -0.00044 -0.47550 51 2PY 0.25325 -0.49292 0.04538 -0.00007 0.08790 52 2PZ -0.00012 0.00003 -0.00031 0.26126 -0.00006 53 3S -0.00118 -0.99312 -0.23173 -0.00036 1.54116 54 3PX 1.45027 -0.53852 0.62133 0.00089 1.63582 55 3PY -0.85606 0.93815 -0.21835 -0.00014 -0.70567 56 3PZ 0.00035 -0.00010 0.00071 -0.61983 0.00024 57 4XX -0.05937 0.02335 0.00620 0.00001 0.02047 58 4YY -0.04933 -0.03842 -0.06396 -0.00005 0.02755 59 4ZZ 0.07573 0.00974 0.05187 0.00004 -0.03781 60 4XY -0.01443 0.02442 0.03191 0.00001 0.05696 61 4XZ 0.00000 0.00002 0.00004 -0.06180 0.00001 62 4YZ 0.00000 0.00000 -0.00001 0.04148 -0.00001 63 6 H 1S 0.03122 -0.14766 -0.00437 -0.04614 -0.20833 64 2S -0.04976 -0.07854 -0.12330 -0.01476 -0.26019 65 7 H 1S 0.16869 -0.15573 0.13873 0.28599 0.10533 66 2S 0.27974 -0.17462 0.14777 0.07199 0.42024 67 8 H 1S 0.16886 -0.15562 0.13913 -0.28572 0.10542 68 2S 0.27973 -0.17468 0.14797 -0.07167 0.42015 69 9 N 1S -0.00624 -0.00688 -0.03005 -0.00003 0.00876 70 2S -0.05922 0.08735 0.24871 0.00020 -0.06838 71 2PX 0.01779 -0.18332 -0.15701 -0.00012 -0.11594 72 2PY -0.17922 0.17815 0.05460 0.00000 0.17415 73 2PZ 0.00004 0.00003 0.00012 -0.12586 -0.00001 74 3S 0.86774 -0.46026 -0.31146 0.00006 0.07635 75 3PX -0.32281 -0.12342 0.37593 0.00018 -0.20673 76 3PY 0.30623 -0.19878 -0.01222 0.00016 -0.01081 77 3PZ 0.00003 0.00004 0.00008 -0.04928 0.00000 78 4XX 0.07106 -0.00707 -0.02250 0.00000 -0.00172 79 4YY -0.01975 -0.03861 0.00030 -0.00001 -0.01422 80 4ZZ -0.03173 0.03477 0.07989 0.00006 -0.02450 81 4XY -0.04693 0.01151 0.03446 0.00001 -0.01835 82 4XZ 0.00000 0.00000 0.00001 -0.00868 0.00000 83 4YZ 0.00001 0.00001 0.00004 -0.05541 -0.00001 84 10 C 1S 0.00311 0.02459 0.01823 0.00003 -0.01702 85 2S 0.15918 -0.29689 -0.17232 -0.00015 0.22417 86 2PX 0.42866 -0.14562 -0.63773 -0.00037 0.04180 87 2PY -0.33828 -0.51443 -0.19959 -0.00028 0.40707 88 2PZ 0.00002 0.00004 0.00000 0.16169 -0.00001 89 3S -1.05105 0.79248 0.07070 -0.00007 -0.82291 90 3PX -1.31577 0.58347 1.18247 0.00046 -0.40210 91 3PY 0.17944 1.34951 0.59628 0.00058 -0.92893 92 3PZ -0.00003 -0.00010 -0.00013 -0.23163 0.00004 93 4XX 0.00071 -0.00406 0.00927 0.00000 0.03811 94 4YY -0.03939 0.03345 -0.07071 -0.00005 -0.02553 95 4ZZ 0.02031 -0.02827 0.05681 0.00004 -0.00985 96 4XY 0.01624 -0.04467 -0.04503 -0.00003 -0.03657 97 4XZ 0.00000 0.00000 0.00001 -0.02003 0.00000 98 4YZ 0.00002 -0.00001 0.00003 -0.04720 0.00000 99 11 H 1S 0.00537 0.06913 0.18881 -0.13612 -0.11516 100 2S -0.11054 0.34213 0.27932 0.02211 -0.09489 101 12 H 1S 0.00530 0.06916 0.18867 0.13645 -0.11517 102 2S -0.11047 0.34209 0.27944 -0.02175 -0.09490 103 13 H 1S 0.14392 0.04488 -0.05977 -0.00006 0.01955 104 2S 0.04744 -0.23784 0.09104 0.00007 -0.40271 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.69451 0.71088 0.71851 0.76574 0.79556 1 1 C 1S -0.05187 -0.00806 -0.00003 0.01973 -0.00274 2 2S 0.03201 -0.14169 -0.00014 -0.67594 0.19265 3 2PX -0.28943 0.31380 0.00039 0.30902 -0.19980 4 2PY -0.54901 0.55557 0.00091 -0.18817 0.06229 5 2PZ 0.00001 0.00026 -0.09397 -0.00001 0.00004 6 3S -0.03989 -0.95760 -0.00232 2.43109 -0.05852 7 3PX 0.12199 -1.38310 -0.00174 -1.52628 1.02605 8 3PY 0.52892 -1.74361 -0.00266 -0.41668 -0.57233 9 3PZ 0.00003 0.00016 -0.19243 -0.00006 -0.00027 10 4XX -0.07497 -0.03782 -0.00009 0.01725 0.11109 11 4YY -0.09855 -0.04256 -0.00010 -0.01615 -0.04054 12 4ZZ 0.05921 0.01106 0.00004 -0.03260 0.01101 13 4XY -0.09772 0.03698 0.00003 0.08690 -0.04973 14 4XZ 0.00000 0.00005 -0.03018 0.00000 0.00001 15 4YZ 0.00000 -0.00001 0.00820 0.00000 0.00000 16 2 O 1S -0.00804 -0.01090 -0.00001 -0.02332 0.00117 17 2S 0.08268 -0.08438 -0.00016 0.20478 -0.07731 18 2PX 0.13853 0.12143 0.00024 -0.10782 -0.28887 19 2PY -0.15316 0.01854 -0.00002 0.25734 0.39717 20 2PZ 0.00001 0.00006 -0.00977 0.00013 0.00015 21 3S -0.02145 0.89942 0.00139 -0.05124 -0.38035 22 3PX -0.25729 -0.41504 -0.00076 0.21137 0.66553 23 3PY 0.03450 0.16992 0.00024 0.02121 -0.08033 24 3PZ -0.00001 -0.00010 0.06334 -0.00003 -0.00008 25 4XX 0.01647 0.02839 0.00004 0.06243 -0.07165 26 4YY 0.03805 -0.00794 0.00001 -0.07606 -0.11354 27 4ZZ 0.03484 -0.06952 -0.00012 0.10311 0.03303 28 4XY 0.01991 -0.01512 0.00000 -0.07262 -0.03541 29 4XZ 0.00000 -0.00003 0.01533 -0.00001 -0.00001 30 4YZ 0.00000 -0.00002 0.02277 -0.00004 -0.00003 31 3 C 1S -0.01186 -0.00004 0.00001 -0.02923 0.02286 32 2S -0.00487 -0.08880 -0.00017 0.12679 0.10549 33 2PX -0.29610 -0.42897 -0.00072 0.04784 -0.07917 34 2PY 0.13164 0.12611 0.00029 0.08749 -0.22799 35 2PZ 0.00003 0.00034 -0.26324 -0.00003 -0.00022 36 3S -0.63289 0.21279 0.00039 -1.05179 0.49056 37 3PX 0.84856 1.82392 0.00294 0.41227 0.09020 38 3PY -0.02946 -0.55665 -0.00147 0.49166 0.04170 39 3PZ -0.00007 -0.00143 1.03781 0.00028 0.00058 40 4XX -0.05732 -0.06007 -0.00009 -0.01130 -0.02490 41 4YY 0.01355 0.03860 0.00008 -0.04604 0.09458 42 4ZZ 0.01312 0.00507 -0.00001 0.02168 -0.00581 43 4XY 0.01851 -0.00202 0.00000 0.03571 0.04277 44 4XZ 0.00001 0.00014 -0.08461 -0.00002 0.00000 45 4YZ 0.00001 0.00016 -0.10489 -0.00004 0.00001 46 4 H 1S -0.07530 0.10030 -0.45071 -0.18952 0.18653 47 2S -0.12513 -0.12979 -0.05283 -0.07418 -0.15958 48 5 C 1S 0.00298 0.01198 0.00002 -0.00061 0.01979 49 2S -0.05625 -0.02531 -0.00003 -0.20353 0.03265 50 2PX -0.28774 -0.10634 -0.00015 -0.21304 0.22906 51 2PY -0.33616 -0.58951 -0.00103 -0.09381 -0.08601 52 2PZ -0.00002 0.00008 0.00080 0.00001 0.00014 53 3S 0.00312 0.74149 0.00124 0.47201 0.24642 54 3PX 0.74324 0.59894 0.00100 0.56446 -0.25330 55 3PY 1.17935 1.49946 0.00270 0.54736 -0.12005 56 3PZ 0.00000 -0.00030 0.03938 -0.00001 -0.00043 57 4XX 0.02769 0.06298 0.00008 0.02255 0.02769 58 4YY -0.02738 -0.01384 0.00001 -0.03505 0.01876 59 4ZZ -0.00675 -0.01889 -0.00003 -0.01780 -0.00671 60 4XY -0.00069 -0.04642 -0.00009 -0.01717 -0.05787 61 4XZ -0.00001 -0.00012 0.07503 0.00003 0.00001 62 4YZ -0.00001 -0.00015 0.08214 0.00001 0.00000 63 6 H 1S -0.07541 0.09880 0.45118 -0.18924 0.18648 64 2S -0.12517 -0.12984 0.05263 -0.07425 -0.15905 65 7 H 1S -0.01815 0.08905 -0.06152 -0.06568 0.19811 66 2S -0.03532 -0.16904 0.02913 -0.05392 -0.13157 67 8 H 1S -0.01817 0.08881 0.06183 -0.06560 0.19811 68 2S -0.03529 -0.16903 -0.02974 -0.05398 -0.13189 69 9 N 1S 0.02236 -0.02571 -0.00005 0.01200 -0.00917 70 2S -0.05523 0.00734 -0.00001 -0.07252 0.21874 71 2PX 0.04674 -0.18496 -0.00037 0.29122 0.04871 72 2PY -0.55117 0.02131 -0.00010 0.12788 -0.46252 73 2PZ -0.00001 -0.00062 0.40075 0.00016 -0.00013 74 3S 0.55529 -0.57452 -0.00040 -0.83853 -0.21107 75 3PX -0.44943 0.22706 0.00050 -0.73230 -0.46716 76 3PY 0.19251 0.16537 0.00069 -0.82049 0.74602 77 3PZ -0.00003 0.00007 -0.10228 -0.00012 0.00020 78 4XX 0.08427 -0.02004 -0.00003 -0.01374 0.05359 79 4YY 0.07102 -0.04627 -0.00005 -0.06413 0.07110 80 4ZZ -0.03005 0.02459 0.00002 0.02562 0.03805 81 4XY 0.09308 -0.07722 -0.00011 -0.06200 0.02927 82 4XZ 0.00000 -0.00002 0.00618 0.00000 0.00000 83 4YZ 0.00001 0.00002 -0.00484 0.00000 -0.00001 84 10 C 1S 0.00107 0.03924 0.00007 -0.00978 0.01256 85 2S 0.01149 -0.16051 -0.00026 -0.11358 0.13444 86 2PX 0.20714 0.12771 0.00024 0.22229 -0.05425 87 2PY -0.27858 0.03985 0.00022 -0.18927 0.25637 88 2PZ -0.00005 -0.00060 0.29523 0.00005 -0.00008 89 3S 0.09194 0.82378 0.00149 0.21164 -0.62477 90 3PX -0.56615 -0.76887 -0.00142 -0.99746 0.17724 91 3PY 1.10107 -0.10057 -0.00044 0.30551 -0.31378 92 3PZ 0.00013 0.00199 -1.01778 -0.00013 0.00022 93 4XX -0.07069 0.04819 0.00007 -0.01683 -0.03511 94 4YY 0.04040 0.04421 0.00008 -0.00334 0.02546 95 4ZZ 0.01658 -0.05232 -0.00008 -0.02470 0.02845 96 4XY -0.02690 0.06069 0.00010 0.05259 0.01368 97 4XZ 0.00001 0.00010 -0.05457 -0.00001 0.00001 98 4YZ 0.00002 0.00016 -0.09537 -0.00002 -0.00001 99 11 H 1S 0.07875 0.08308 -0.39399 -0.12312 0.18720 100 2S 0.17969 -0.27440 -0.13245 -0.20427 0.02522 101 12 H 1S 0.07865 0.08165 0.39428 -0.12300 0.18723 102 2S 0.17958 -0.27494 0.13143 -0.20421 0.02500 103 13 H 1S 0.10542 0.08866 0.00036 -0.73844 -0.47677 104 2S -0.26536 0.03841 -0.00015 0.69935 0.25676 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.81802 0.82290 0.83251 0.85445 0.86843 1 1 C 1S -0.00005 -0.02067 -0.00001 -0.00001 0.00000 2 2S -0.00269 -1.12817 -0.00071 -0.00023 0.00023 3 2PX 0.00062 0.24277 0.00015 0.00003 -0.00002 4 2PY 0.00007 0.06375 0.00006 0.00008 -0.00005 5 2PZ 0.03087 0.00008 -0.12286 -0.01980 0.15221 6 3S 0.00430 1.76609 0.00128 0.00037 -0.00044 7 3PX -0.00032 -0.16688 0.00014 -0.00021 -0.00003 8 3PY 0.00205 0.64262 0.00053 -0.00027 0.00015 9 3PZ -0.55549 0.00074 0.65059 0.10338 -0.35306 10 4XX -0.00029 -0.12082 -0.00007 -0.00003 0.00003 11 4YY -0.00014 -0.06063 -0.00003 -0.00001 0.00001 12 4ZZ 0.00000 0.00159 0.00000 0.00000 0.00000 13 4XY -0.00012 -0.05382 -0.00003 -0.00001 0.00000 14 4XZ 0.00377 0.00002 -0.05124 -0.02331 -0.01556 15 4YZ 0.01976 0.00000 -0.02291 -0.01841 0.06330 16 2 O 1S 0.00002 0.00719 0.00001 0.00000 0.00000 17 2S -0.00007 -0.01975 -0.00004 -0.00003 -0.00002 18 2PX 0.00007 0.01972 -0.00002 0.00000 0.00001 19 2PY -0.00066 -0.24820 -0.00013 -0.00002 0.00002 20 2PZ 0.21473 -0.00050 -0.02012 0.10842 0.21658 21 3S -0.00045 -0.17679 -0.00020 0.00009 0.00010 22 3PX 0.00003 0.00787 0.00011 -0.00003 -0.00003 23 3PY 0.00030 0.14414 0.00005 0.00007 -0.00006 24 3PZ -0.13119 0.00037 -0.07666 -0.12666 -0.16711 25 4XX -0.00008 -0.03087 -0.00003 -0.00002 0.00000 26 4YY 0.00011 0.04003 0.00002 -0.00001 -0.00001 27 4ZZ 0.00005 0.02736 0.00002 0.00000 -0.00002 28 4XY 0.00006 0.02180 0.00001 0.00000 0.00001 29 4XZ 0.00274 -0.00001 0.01838 0.00567 -0.00214 30 4YZ 0.01515 -0.00002 0.02246 -0.01377 -0.00883 31 3 C 1S -0.00004 -0.01413 -0.00001 0.00000 0.00000 32 2S -0.00021 -0.09253 -0.00005 0.00002 0.00008 33 2PX 0.00061 0.20655 0.00014 0.00003 -0.00004 34 2PY -0.00009 -0.09120 -0.00012 0.00000 0.00004 35 2PZ -0.95389 0.00223 0.15497 0.01521 0.52277 36 3S -0.00039 -0.00627 0.00009 0.00000 -0.00024 37 3PX -0.00239 -0.86279 -0.00076 0.00012 0.00011 38 3PY 0.00210 0.90518 0.00082 0.00017 -0.00009 39 3PZ 2.49407 -0.00541 -0.54104 -0.57527 -0.74794 40 4XX -0.00002 -0.00617 -0.00001 0.00000 0.00002 41 4YY -0.00008 -0.01952 -0.00001 0.00001 0.00002 42 4ZZ -0.00002 -0.01600 0.00000 -0.00001 -0.00003 43 4XY 0.00009 0.04503 0.00003 0.00000 0.00000 44 4XZ 0.04733 -0.00016 0.06448 0.03366 -0.05586 45 4YZ 0.04573 -0.00015 0.01080 0.02173 -0.12809 46 4 H 1S 0.25952 -0.14775 0.11588 0.04725 -0.40474 47 2S -1.42815 -0.12188 0.11968 0.17605 0.92224 48 5 C 1S 0.00001 0.00612 0.00001 0.00000 0.00000 49 2S -0.00053 -0.22263 -0.00014 -0.00005 0.00006 50 2PX 0.00017 0.14205 0.00011 0.00016 -0.00006 51 2PY 0.00047 0.16028 0.00017 -0.00007 0.00000 52 2PZ 0.27803 -0.00046 0.10498 -1.04850 0.14565 53 3S 0.00186 0.85336 0.00055 0.00033 -0.00024 54 3PX -0.00095 -0.61977 -0.00048 -0.00031 0.00019 55 3PY -0.00283 -1.09299 -0.00111 0.00001 0.00009 56 3PZ -1.57308 0.00334 -0.55493 2.29883 -0.53196 57 4XX 0.00002 0.01330 0.00001 0.00003 -0.00001 58 4YY 0.00000 -0.00182 -0.00001 0.00002 0.00001 59 4ZZ -0.00005 -0.01930 -0.00001 -0.00005 0.00001 60 4XY -0.00012 -0.05886 -0.00003 -0.00003 0.00001 61 4XZ -0.04677 0.00016 -0.04639 -0.12220 0.03375 62 4YZ 0.06068 -0.00012 -0.04408 0.09140 0.07283 63 6 H 1S -0.26036 -0.14611 -0.11604 -0.04738 0.40463 64 2S 1.42765 -0.12872 -0.11992 -0.17607 -0.92199 65 7 H 1S 0.17923 0.03264 0.00050 0.51173 0.05242 66 2S 0.48551 -0.14763 0.23272 -1.69192 0.20972 67 8 H 1S -0.17912 0.03355 -0.00039 -0.51173 -0.05244 68 2S -0.48589 -0.14574 -0.23287 1.69188 -0.20960 69 9 N 1S -0.00010 -0.04208 -0.00003 -0.00001 0.00001 70 2S 0.00013 0.08150 0.00011 0.00003 -0.00002 71 2PX 0.00038 0.17555 0.00016 0.00004 -0.00011 72 2PY -0.00073 -0.35574 -0.00025 -0.00010 0.00009 73 2PZ -0.22037 -0.00002 0.67718 -0.01248 -0.45617 74 3S 0.00031 -0.03860 -0.00005 -0.00023 0.00013 75 3PX 0.00036 0.09635 0.00000 -0.00009 0.00022 76 3PY 0.00240 1.08440 0.00078 0.00025 -0.00023 77 3PZ 0.25182 0.00032 -1.33038 0.05916 0.56883 78 4XX -0.00009 -0.03183 -0.00001 0.00000 0.00001 79 4YY -0.00008 -0.03323 -0.00002 -0.00001 0.00001 80 4ZZ 0.00023 0.10420 0.00008 0.00002 -0.00003 81 4XY -0.00002 -0.00586 0.00000 0.00000 0.00000 82 4XZ -0.02694 0.00003 0.02261 0.01405 0.02078 83 4YZ -0.00144 -0.00003 0.03501 0.02165 -0.03919 84 10 C 1S 0.00001 0.00366 0.00000 0.00000 0.00000 85 2S -0.00032 -0.12987 -0.00005 0.00001 -0.00002 86 2PX -0.00053 -0.22330 -0.00023 -0.00004 0.00006 87 2PY 0.00038 0.20320 0.00010 0.00004 -0.00006 88 2PZ -0.36067 0.00124 -0.77694 -0.04316 -0.58041 89 3S -0.00106 -0.46091 -0.00056 -0.00019 0.00026 90 3PX 0.00048 0.26882 0.00046 -0.00005 0.00000 91 3PY -0.00310 -1.37338 -0.00088 -0.00038 0.00030 92 3PZ 0.96579 -0.00304 2.06438 -0.49470 1.18831 93 4XX -0.00003 -0.01736 -0.00002 0.00000 0.00001 94 4YY -0.00008 -0.02611 -0.00002 0.00000 -0.00002 95 4ZZ 0.00000 -0.00132 0.00002 0.00000 0.00001 96 4XY 0.00012 0.05288 0.00002 0.00001 -0.00001 97 4XZ 0.00900 0.00004 -0.05598 -0.02625 -0.05383 98 4YZ -0.08100 0.00019 0.00360 -0.05783 -0.10696 99 11 H 1S -0.17645 -0.03392 -0.22820 -0.13515 -0.30543 100 2S 0.61988 -0.25749 1.16968 -0.03972 1.00207 101 12 H 1S 0.17618 -0.03519 0.22820 0.13505 0.30554 102 2S -0.62112 -0.25335 -1.16992 0.03962 -1.00212 103 13 H 1S 0.00073 0.25952 0.00019 0.00000 0.00000 104 2S -0.00086 -0.31669 -0.00026 0.00000 0.00005 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.89898 0.90564 0.94199 0.94252 0.99530 1 1 C 1S -0.01370 0.00582 -0.00676 -0.00002 -0.02321 2 2S -0.28241 -0.18628 -0.09441 -0.00031 -0.11702 3 2PX 0.01456 0.06138 0.04214 0.00007 -0.16801 4 2PY -0.34794 -0.01089 -0.04968 0.00001 -0.02479 5 2PZ -0.00002 0.00000 -0.00012 0.06686 0.00016 6 3S 1.24288 0.94316 -0.05788 -0.00013 -1.23204 7 3PX -0.27965 0.21326 -0.18732 -0.00053 0.14827 8 3PY 1.59278 -0.32826 0.23991 -0.00025 0.99337 9 3PZ 0.00007 -0.00008 0.00066 -0.40053 -0.00045 10 4XX 0.03047 0.03465 0.01973 -0.00003 -0.14145 11 4YY -0.03635 -0.01082 -0.04903 -0.00009 -0.04700 12 4ZZ -0.01257 -0.01005 0.00943 0.00003 0.04879 13 4XY 0.01872 0.04509 0.01183 0.00002 -0.03271 14 4XZ 0.00001 0.00000 -0.00008 0.04656 -0.00002 15 4YZ -0.00002 -0.00001 0.00023 -0.13150 0.00010 16 2 O 1S 0.00046 0.00665 -0.00298 -0.00001 -0.00715 17 2S -0.16546 -0.19608 -0.12260 0.00004 0.49769 18 2PX 0.00566 -0.14506 -0.05185 0.00006 0.57559 19 2PY -0.09660 -0.19809 0.04301 0.00012 0.20175 20 2PZ -0.00004 -0.00001 0.00086 -0.53729 -0.00017 21 3S 0.25534 0.11157 0.31897 0.00018 -0.89158 22 3PX 0.07994 0.37764 0.06803 -0.00016 -1.05370 23 3PY -0.11652 0.22326 -0.06158 0.00000 -0.31843 24 3PZ 0.00004 0.00002 -0.00112 0.70159 0.00032 25 4XX -0.07275 -0.07866 -0.03691 0.00002 0.14569 26 4YY -0.03401 -0.03381 -0.03317 -0.00001 0.08714 27 4ZZ -0.03449 -0.04386 -0.04231 0.00003 0.20901 28 4XY -0.00051 -0.04177 -0.01523 -0.00004 -0.02125 29 4XZ 0.00000 0.00000 -0.00002 0.01025 0.00002 30 4YZ 0.00000 0.00001 0.00007 -0.03797 0.00000 31 3 C 1S -0.00324 0.02622 0.00674 0.00001 -0.00322 32 2S -0.25314 -0.77708 -0.50803 -0.00089 -0.59100 33 2PX 0.04143 -0.21253 -0.09147 -0.00011 0.17473 34 2PY -0.16848 -0.47060 -0.18434 -0.00029 -0.18125 35 2PZ -0.00003 -0.00001 0.00013 -0.09376 -0.00005 36 3S -0.22350 1.44738 1.03570 0.00207 1.53302 37 3PX -0.84900 0.52147 0.20035 0.00056 -1.06950 38 3PY 0.82114 0.67792 0.53282 0.00072 0.28348 39 3PZ -0.00004 0.00001 0.00043 -0.20093 0.00061 40 4XX -0.05730 -0.13392 -0.01424 -0.00002 -0.05924 41 4YY -0.04018 -0.06577 -0.05113 -0.00010 -0.04743 42 4ZZ 0.02765 0.08220 0.00485 0.00002 0.04459 43 4XY 0.04804 0.03344 0.03195 0.00005 -0.02128 44 4XZ -0.00002 -0.00003 0.00018 -0.10366 0.00003 45 4YZ 0.00001 -0.00002 -0.00023 0.13203 -0.00009 46 4 H 1S 0.10228 0.55015 0.17877 0.26460 0.22471 47 2S -0.31268 -1.06169 -0.62552 -0.23327 -0.52436 48 5 C 1S 0.02085 0.00189 -0.03716 -0.00007 -0.00380 49 2S -0.41836 -0.13897 0.70991 0.00113 -0.06518 50 2PX 0.25984 -0.06469 -0.41978 -0.00068 0.03323 51 2PY -0.07953 -0.09349 0.31069 0.00049 0.06868 52 2PZ -0.00006 -0.00003 0.00021 -0.18765 0.00007 53 3S 0.38383 0.13100 -1.47073 -0.00222 -0.26500 54 3PX -0.50923 0.38175 0.63245 0.00088 -0.62776 55 3PY -0.17079 0.41697 -0.63219 -0.00091 -0.73495 56 3PZ 0.00021 0.00010 -0.00162 1.04530 -0.00083 57 4XX -0.02019 -0.03224 0.06883 0.00010 -0.06524 58 4YY -0.11939 -0.00240 0.07058 0.00012 0.00535 59 4ZZ 0.06273 0.01064 -0.07266 -0.00011 0.03038 60 4XY -0.06945 -0.03253 0.02274 0.00003 -0.00922 61 4XZ -0.00001 0.00000 -0.00015 0.09701 -0.00006 62 4YZ 0.00002 0.00000 0.00001 -0.00556 0.00005 63 6 H 1S 0.10222 0.55021 0.17970 -0.26399 0.22506 64 2S -0.31265 -1.06185 -0.62630 0.23112 -0.52421 65 7 H 1S 0.37978 0.05102 -0.59333 -0.30834 0.01238 66 2S -0.54991 -0.06386 1.13090 -0.15262 -0.04556 67 8 H 1S 0.37974 0.05105 -0.59442 0.30628 0.01191 68 2S -0.54957 -0.06379 1.13050 0.15631 -0.04574 69 9 N 1S 0.00685 -0.00493 -0.00058 0.00000 0.00205 70 2S -0.06532 -0.05843 0.03858 0.00005 -0.03129 71 2PX -0.16711 0.31299 -0.07410 -0.00012 -0.33703 72 2PY 0.22314 0.12343 -0.06530 -0.00019 -0.06358 73 2PZ 0.00001 -0.00009 0.00045 -0.25563 0.00007 74 3S 0.34458 0.16756 -0.21085 -0.00073 0.51748 75 3PX 0.57344 -0.89522 0.42098 0.00059 1.24486 76 3PY -0.52262 -0.28601 0.15322 0.00040 0.54653 77 3PZ -0.00001 0.00016 -0.00103 0.58326 -0.00015 78 4XX -0.04416 -0.01381 -0.02658 -0.00005 0.03788 79 4YY 0.04560 -0.03782 0.03800 0.00005 0.02245 80 4ZZ -0.04993 0.00195 0.01335 0.00005 -0.02334 81 4XY -0.03423 -0.00413 -0.00620 -0.00002 0.01917 82 4XZ 0.00001 0.00002 -0.00024 0.13523 -0.00011 83 4YZ 0.00000 -0.00001 0.00004 -0.02571 0.00000 84 10 C 1S 0.02579 -0.02982 0.01760 0.00003 0.00796 85 2S -0.58562 0.28739 -0.64168 -0.00116 0.18511 86 2PX 0.38871 -0.11705 0.20656 0.00031 -0.12482 87 2PY 0.19275 -0.22073 0.23324 0.00042 0.00727 88 2PZ -0.00001 -0.00005 0.00028 -0.19396 -0.00011 89 3S 1.46928 -0.84091 1.56371 0.00271 -0.17936 90 3PX -0.27318 -0.32125 -0.20593 -0.00036 0.76355 91 3PY -0.20246 0.69252 -0.73777 -0.00143 -0.56501 92 3PZ -0.00010 0.00000 0.00069 -0.33340 0.00074 93 4XX 0.00991 -0.01653 -0.03786 -0.00008 0.06733 94 4YY -0.10703 0.04690 -0.02716 -0.00005 0.00634 95 4ZZ 0.04229 -0.03043 0.01081 0.00004 -0.02106 96 4XY 0.08938 -0.00363 0.01939 0.00003 -0.01944 97 4XZ -0.00001 -0.00002 0.00027 -0.14988 0.00011 98 4YZ 0.00001 -0.00002 0.00007 -0.03793 -0.00003 99 11 H 1S 0.46793 -0.32369 0.30442 -0.41329 -0.06846 100 2S -0.78297 0.46684 -0.83706 0.40198 0.18275 101 12 H 1S 0.46796 -0.32353 0.30297 0.41436 -0.06883 102 2S -0.78286 0.46658 -0.83572 -0.40497 0.18253 103 13 H 1S 0.06271 0.11466 -0.01544 -0.00023 -0.49863 104 2S -0.18639 -0.37402 -0.05525 0.00023 1.14692 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.00369 1.03471 1.10389 1.27421 1.33555 1 1 C 1S 0.00001 -0.00637 -0.04166 0.02313 -0.01182 2 2S 0.00015 0.18312 -0.56893 0.33410 0.15890 3 2PX 0.00012 0.11526 0.09313 -0.17248 -0.08464 4 2PY -0.00020 -0.23214 -0.29314 0.08385 -0.10012 5 2PZ 0.28954 -0.00018 -0.00002 0.00002 -0.00001 6 3S -0.00026 -2.55779 1.89943 -1.51117 -2.31171 7 3PX -0.00014 -0.33138 -1.27813 1.39257 0.38442 8 3PY 0.00130 2.59037 2.10609 -0.95390 2.49893 9 3PZ -1.06145 0.00073 0.00010 -0.00020 0.00011 10 4XX 0.00010 0.07680 0.03120 0.12823 0.05017 11 4YY -0.00003 -0.10017 -0.12698 -0.05530 -0.03428 12 4ZZ -0.00003 -0.02250 0.02919 -0.01211 -0.04021 13 4XY 0.00003 -0.03622 -0.02597 -0.10491 -0.08444 14 4XZ -0.06771 0.00005 0.00000 0.00005 0.00015 15 4YZ 0.13914 -0.00011 -0.00004 0.00004 -0.00004 16 2 O 1S 0.00000 -0.01713 -0.01188 -0.00315 -0.03578 17 2S -0.00050 -0.48460 -0.09009 0.10935 -0.75864 18 2PX -0.00038 -0.15322 -0.19280 -0.27885 0.24922 19 2PY 0.00028 0.36076 -0.16929 -0.56331 -0.07035 20 2PZ -0.66936 0.00030 -0.00004 -0.00013 -0.00004 21 3S 0.00108 1.52395 0.56550 -0.29599 1.83267 22 3PX 0.00059 -0.05862 0.26780 0.91728 -0.59081 23 3PY -0.00063 -0.87319 0.04557 1.52635 -0.02743 24 3PZ 1.04625 -0.00052 0.00007 0.00029 0.00005 25 4XX -0.00014 -0.12329 -0.01767 0.11584 -0.28033 26 4YY -0.00010 -0.07074 -0.06916 -0.15645 -0.22292 27 4ZZ -0.00021 -0.26393 -0.01854 0.11289 -0.09509 28 4XY -0.00003 -0.01664 0.02380 0.12668 -0.06530 29 4XZ 0.08000 -0.00006 0.00000 -0.00005 -0.00013 30 4YZ 0.06991 -0.00003 -0.00002 -0.00013 -0.00006 31 3 C 1S -0.00001 -0.02908 0.01010 -0.00245 0.06142 32 2S 0.00004 -0.66956 0.22894 -0.10809 1.05892 33 2PX -0.00013 -0.01964 -0.03205 0.02488 0.08199 34 2PY 0.00017 0.15458 0.01338 -0.04519 -0.03694 35 2PZ -0.10566 0.00011 0.00000 -0.00003 0.00003 36 3S -0.00100 0.46369 -1.50328 0.89879 -3.01985 37 3PX 0.00023 -0.21783 -1.07960 0.64582 -0.78858 38 3PY 0.00006 0.25795 1.05190 -0.59453 0.12311 39 3PZ 1.08226 -0.00081 -0.00010 0.00025 -0.00005 40 4XX 0.00000 -0.06418 0.01738 0.02585 -0.01161 41 4YY 0.00001 -0.02626 -0.00222 -0.00536 0.23016 42 4ZZ -0.00005 -0.04357 -0.00069 -0.01661 -0.08292 43 4XY 0.00003 0.01744 0.09531 -0.05914 0.13466 44 4XZ 0.04011 -0.00004 -0.00002 0.00000 -0.00008 45 4YZ -0.10038 0.00008 0.00003 -0.00002 0.00007 46 4 H 1S -0.23913 -0.16704 0.00857 -0.01749 0.21522 47 2S -0.17335 -0.19913 -0.01810 0.03760 0.49888 48 5 C 1S -0.00001 -0.03208 0.04253 -0.04609 0.02373 49 2S -0.00032 -0.77247 0.97688 -0.71381 0.38228 50 2PX -0.00001 0.01423 0.04928 0.01152 -0.03630 51 2PY -0.00002 0.06184 0.04186 -0.01157 0.05949 52 2PZ 0.02415 -0.00004 -0.00004 0.00002 0.00001 53 3S 0.00087 1.80991 -1.89015 1.94499 -1.27678 54 3PX 0.00018 -0.56038 -0.29917 0.03987 0.26343 55 3PY 0.00023 -0.34828 -0.73704 0.02958 0.45971 56 3PZ -0.93692 0.00069 0.00027 -0.00029 -0.00015 57 4XX 0.00003 -0.04737 0.13196 -0.10375 0.17058 58 4YY -0.00002 -0.05177 0.08942 -0.02322 -0.05124 59 4ZZ -0.00005 -0.03925 -0.04226 0.01699 -0.07020 60 4XY -0.00002 -0.02032 -0.08632 0.12249 -0.17039 61 4XZ -0.05894 0.00004 0.00004 -0.00001 0.00006 62 4YZ 0.07776 -0.00005 -0.00001 0.00006 0.00005 63 6 H 1S 0.23875 -0.16738 0.00851 -0.01740 0.21525 64 2S 0.17374 -0.19942 -0.01810 0.03768 0.49879 65 7 H 1S 0.30192 -0.11712 0.07859 -0.13118 0.04349 66 2S 0.04074 -0.44346 0.48431 -0.28901 0.17433 67 8 H 1S -0.30193 -0.11672 0.07868 -0.13130 0.04344 68 2S -0.04117 -0.44331 0.48450 -0.28916 0.17429 69 9 N 1S 0.00000 -0.00021 0.01082 0.01128 -0.04355 70 2S 0.00001 -0.07448 0.05503 -0.09638 -0.79649 71 2PX 0.00001 -0.37477 -0.38134 -0.32035 -0.06746 72 2PY -0.00001 -0.19023 0.02304 -0.11549 -0.11507 73 2PZ 0.02636 -0.00002 0.00002 0.00008 0.00005 74 3S 0.00059 1.23903 0.13704 -0.19161 3.22636 75 3PX 0.00041 2.36734 1.38906 1.04466 1.21634 76 3PY -0.00003 0.91169 -0.25097 0.61882 1.12754 77 3PZ 0.02460 -0.00003 -0.00005 -0.00015 -0.00013 78 4XX 0.00002 0.03674 0.04309 -0.01074 -0.19185 79 4YY 0.00004 0.08323 0.06726 -0.00176 -0.06299 80 4ZZ -0.00005 -0.09438 -0.05395 0.01185 -0.07687 81 4XY 0.00001 0.01428 -0.07905 -0.01216 -0.00233 82 4XZ -0.13327 0.00010 0.00003 -0.00009 -0.00005 83 4YZ -0.01009 0.00001 0.00001 -0.00003 -0.00002 84 10 C 1S -0.00001 -0.02054 0.04900 -0.02385 -0.07279 85 2S 0.00000 -0.16102 1.19179 -0.37335 -0.90242 86 2PX -0.00002 -0.12678 0.03081 0.05042 -0.10125 87 2PY -0.00012 -0.12296 -0.03667 0.00023 -0.07642 88 2PZ -0.18998 0.00013 0.00001 -0.00007 -0.00006 89 3S 0.00021 0.97596 -1.82092 1.22171 2.67175 90 3PX 0.00009 1.03955 0.50920 0.53917 -0.04574 91 3PY 0.00020 -0.90215 -0.15619 -0.65101 0.19938 92 3PZ 0.99249 -0.00067 -0.00013 0.00038 0.00027 93 4XX 0.00003 0.10281 0.19599 0.01009 -0.00799 94 4YY -0.00001 -0.02337 0.11718 -0.04947 -0.02841 95 4ZZ -0.00004 -0.09171 -0.07789 0.00054 -0.08442 96 4XY 0.00002 0.02097 0.09430 -0.09657 0.13733 97 4XZ 0.14283 -0.00011 -0.00003 0.00009 0.00005 98 4YZ -0.05227 0.00003 -0.00001 -0.00006 -0.00005 99 11 H 1S 0.21403 -0.28052 0.01635 -0.09130 -0.31514 100 2S 0.22440 0.09109 0.61733 -0.19217 -0.30523 101 12 H 1S -0.21431 -0.28023 0.01641 -0.09139 -0.31519 102 2S -0.22415 0.09142 0.61741 -0.19241 -0.30545 103 13 H 1S 0.00035 0.19671 -0.03881 -0.49009 -0.18224 104 2S -0.00071 -0.23087 -0.18547 -0.66611 -0.17437 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.39909 1.41107 1.43744 1.51919 1.67140 1 1 C 1S 0.00002 -0.01405 0.00001 0.03566 -0.02338 2 2S 0.00013 -0.12918 0.00013 0.60365 0.05119 3 2PX 0.00002 0.02831 -0.00001 -0.02993 -0.01047 4 2PY 0.00026 -0.17708 0.00007 0.07132 0.05008 5 2PZ -0.00887 -0.00003 -0.07182 0.00000 -0.00002 6 3S 0.00204 -1.10403 -0.00005 -4.54389 0.87090 7 3PX -0.00128 0.92532 -0.00011 1.99261 -0.80679 8 3PY -0.00477 3.04418 -0.00149 -1.29768 0.24487 9 3PZ 0.16074 0.00042 0.36616 -0.00011 0.00096 10 4XX 0.00012 -0.07145 0.00000 0.04605 0.01636 11 4YY 0.00007 -0.04032 0.00006 -0.00890 -0.22637 12 4ZZ -0.00018 0.11097 -0.00005 -0.03538 0.27397 13 4XY 0.00009 -0.05355 0.00002 -0.01774 0.24908 14 4XZ 0.53236 0.00062 -0.18144 -0.00007 -0.00026 15 4YZ 0.04199 0.00002 -0.38153 0.00007 0.00046 16 2 O 1S -0.00002 0.02939 -0.00001 -0.01302 0.00382 17 2S -0.00060 0.62696 -0.00016 -0.29498 -0.12770 18 2PX 0.00029 -0.25181 0.00006 0.06961 0.07020 19 2PY -0.00013 0.17076 -0.00003 -0.04157 -0.00541 20 2PZ -0.03297 0.00000 0.03834 -0.00002 0.00013 21 3S 0.00139 -1.51848 0.00041 0.53948 0.35048 22 3PX -0.00055 0.46585 -0.00014 -0.15822 -0.22766 23 3PY 0.00086 -0.80891 0.00027 0.40389 -0.18546 24 3PZ -0.14548 -0.00032 -0.07418 0.00010 -0.00038 25 4XX -0.00031 0.25052 -0.00005 -0.04096 -0.08138 26 4YY -0.00021 0.28223 -0.00005 -0.11253 0.02566 27 4ZZ 0.00005 -0.04207 -0.00003 -0.05113 0.01854 28 4XY 0.00005 -0.01895 0.00002 0.04335 -0.26164 29 4XZ -0.46061 -0.00058 0.08520 0.00005 0.00028 30 4YZ 0.01091 0.00007 -0.12361 -0.00011 0.00110 31 3 C 1S -0.00005 0.02377 -0.00003 -0.10587 0.05963 32 2S -0.00056 0.15822 -0.00035 -1.25467 1.11559 33 2PX 0.00011 -0.08822 0.00001 0.16764 0.23647 34 2PY 0.00012 -0.07084 0.00001 -0.05955 -0.20027 35 2PZ 0.03961 0.00010 0.07977 -0.00003 0.00022 36 3S 0.00234 -0.97094 0.00148 5.29163 -3.82644 37 3PX 0.00157 -1.06528 0.00045 -0.02774 0.58072 38 3PY -0.00060 0.37641 -0.00035 -1.41941 0.91937 39 3PZ -0.09654 -0.00051 -0.24345 0.00002 -0.00219 40 4XX -0.00014 0.12159 0.00001 0.04888 0.12813 41 4YY 0.00015 -0.16921 0.00000 -0.04043 -0.28933 42 4ZZ -0.00011 0.09016 -0.00006 -0.09916 0.17997 43 4XY 0.00014 -0.12846 0.00002 -0.05446 0.10479 44 4XZ -0.17539 -0.00031 -0.36785 0.00009 0.00003 45 4YZ 0.15489 0.00023 0.15973 -0.00008 0.00010 46 4 H 1S -0.02009 0.13092 0.01114 -0.34293 0.18398 47 2S 0.01142 -0.00201 0.11857 -0.19911 0.22933 48 5 C 1S -0.00008 0.05473 -0.00001 -0.00330 -0.08703 49 2S -0.00098 0.72309 -0.00010 -0.02114 -1.14120 50 2PX -0.00014 0.10619 -0.00006 -0.15026 0.00428 51 2PY 0.00001 -0.03861 -0.00001 -0.17899 -0.07349 52 2PZ -0.05503 -0.00008 0.08365 0.00001 -0.00020 53 3S 0.00313 -2.20988 0.00019 -0.21881 4.60278 54 3PX 0.00016 -0.19038 0.00005 -0.44110 0.83481 55 3PY -0.00015 -0.02614 -0.00001 -0.71600 -0.43004 56 3PZ 0.08482 0.00029 -0.40214 -0.00004 0.00229 57 4XX 0.00007 -0.08721 -0.00002 0.03516 -0.00832 58 4YY -0.00003 0.05241 0.00002 -0.00398 -0.03861 59 4ZZ -0.00017 0.12193 -0.00001 -0.03178 0.00655 60 4XY -0.00029 0.21648 -0.00007 -0.08415 0.29745 61 4XZ 0.11347 0.00018 0.18531 -0.00003 0.00023 62 4YZ 0.17934 0.00036 0.31656 -0.00006 0.00020 63 6 H 1S 0.01958 0.13087 -0.01137 -0.34293 0.18322 64 2S -0.01168 -0.00226 -0.11875 -0.19905 0.22802 65 7 H 1S 0.01131 0.24255 0.04468 -0.01114 -0.27019 66 2S -0.08171 0.24660 0.16364 0.01437 -0.31288 67 8 H 1S -0.01196 0.24258 -0.04476 -0.01114 -0.26952 68 2S 0.08103 0.24694 -0.16369 0.01434 -0.31160 69 9 N 1S 0.00006 -0.04880 0.00001 -0.08487 0.00553 70 2S 0.00139 -1.01044 0.00023 -1.24474 -0.09560 71 2PX 0.00029 -0.13727 0.00010 0.16142 -0.06528 72 2PY 0.00024 -0.15547 0.00005 -0.06663 -0.14881 73 2PZ 0.15236 0.00018 -0.04668 0.00001 -0.00005 74 3S -0.00533 3.89252 -0.00098 4.94046 0.18931 75 3PX -0.00262 1.32635 -0.00086 -1.68859 0.00176 76 3PY -0.00216 1.42240 -0.00044 1.39159 0.12659 77 3PZ -0.25309 -0.00043 -0.41723 0.00008 0.00008 78 4XX 0.00027 -0.21362 0.00004 -0.34073 -0.23187 79 4YY 0.00040 -0.29722 0.00006 -0.13083 0.17445 80 4ZZ -0.00016 0.12751 -0.00003 -0.01414 0.08477 81 4XY -0.00014 0.10038 -0.00001 -0.03516 -0.15366 82 4XZ -0.19180 -0.00033 -0.13286 0.00002 -0.00038 83 4YZ -0.20710 -0.00017 0.40484 -0.00003 0.00007 84 10 C 1S 0.00009 -0.04055 0.00002 0.07497 0.04438 85 2S 0.00110 -0.46246 0.00021 1.05088 0.78189 86 2PX -0.00005 0.03345 -0.00003 -0.21963 0.11336 87 2PY -0.00005 0.04842 0.00001 0.09624 -0.08233 88 2PZ -0.10654 -0.00016 -0.04823 0.00003 0.00011 89 3S -0.00390 1.62908 -0.00085 -4.65821 -2.70901 90 3PX -0.00020 -0.05754 -0.00021 -0.97851 -0.13993 91 3PY 0.00019 -0.05686 0.00018 0.00633 -0.90492 92 3PZ 0.37834 0.00049 0.42279 -0.00009 -0.00124 93 4XX 0.00016 -0.12509 0.00003 -0.05764 -0.02321 94 4YY 0.00004 -0.01883 -0.00001 0.04394 -0.05488 95 4ZZ -0.00009 0.09832 0.00000 0.07094 0.10959 96 4XY 0.00024 -0.17063 0.00007 0.23914 0.03708 97 4XZ 0.16989 0.00034 0.29404 -0.00004 0.00024 98 4YZ -0.17990 -0.00032 -0.17496 0.00002 -0.00037 99 11 H 1S 0.02334 -0.12381 0.06161 0.28350 0.11623 100 2S 0.18202 -0.25186 0.07006 0.41904 0.18358 101 12 H 1S -0.02271 -0.12387 -0.06149 0.28352 0.11661 102 2S -0.18098 -0.25234 -0.06988 0.41915 0.18432 103 13 H 1S -0.00002 0.14627 -0.00002 -0.16305 0.19192 104 2S -0.00011 0.17502 -0.00005 -0.20460 0.06549 71 72 73 74 75 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.69517 1.73199 1.73647 1.78344 1.79530 1 1 C 1S -0.00004 -0.00001 0.00364 0.01470 0.00843 2 2S 0.00011 -0.00014 0.13584 0.04211 -0.14058 3 2PX 0.00000 0.00009 -0.00763 0.16534 0.09068 4 2PY 0.00009 0.00002 0.07996 -0.02435 -0.05066 5 2PZ 0.00221 0.01655 -0.00001 -0.00001 0.00000 6 3S 0.00069 0.00058 -1.33886 -1.51210 0.20416 7 3PX -0.00248 -0.00212 -0.81756 -3.56559 -0.77179 8 3PY 0.00014 -0.00031 -0.29526 0.15504 0.44857 9 3PZ -0.63687 0.26579 0.00030 0.00024 0.00012 10 4XX -0.00018 -0.00011 -0.13302 -0.32706 -0.13590 11 4YY -0.00023 -0.00002 -0.02105 0.11960 0.10002 12 4ZZ 0.00049 0.00015 0.12849 0.26268 0.05701 13 4XY 0.00048 0.00013 0.12175 -0.08765 -0.06570 14 4XZ 0.20281 -0.12106 -0.00006 0.00005 -0.00002 15 4YZ -0.38827 0.19035 0.00014 0.00003 0.00001 16 2 O 1S -0.00003 -0.00003 -0.03280 -0.08702 -0.01431 17 2S -0.00055 -0.00052 -0.31687 -1.15901 -0.17741 18 2PX 0.00004 0.00006 -0.05101 0.01526 -0.04954 19 2PY -0.00008 -0.00003 -0.13259 0.06081 0.01873 20 2PZ -0.07629 0.02354 0.00003 0.00000 0.00001 21 3S 0.00209 0.00195 1.40066 4.45335 0.75107 22 3PX -0.00077 -0.00065 -0.35280 -1.36515 -0.14683 23 3PY -0.00010 0.00005 0.30773 0.00334 -0.04432 24 3PZ 0.21423 -0.03092 -0.00005 0.00009 0.00000 25 4XX -0.00034 -0.00025 -0.15965 -0.52842 -0.10092 26 4YY 0.00027 0.00024 0.03823 -0.46140 -0.02471 27 4ZZ -0.00024 -0.00033 -0.10798 0.23753 0.03083 28 4XY -0.00067 -0.00025 -0.42281 0.14956 -0.01344 29 4XZ -0.18598 0.04062 0.00006 0.00002 0.00004 30 4YZ -0.59125 -0.73709 0.00064 0.00015 0.00002 31 3 C 1S 0.00007 0.00001 -0.03042 -0.00443 0.01697 32 2S 0.00149 0.00033 -0.26315 -0.25754 0.61057 33 2PX 0.00042 0.00007 0.12769 -0.08757 -0.19474 34 2PY -0.00023 0.00001 0.09466 0.12449 -0.04318 35 2PZ -0.14331 0.04176 0.00006 0.00005 -0.00001 36 3S -0.00527 -0.00138 0.69318 -0.07555 -1.97802 37 3PX 0.00077 0.00042 0.10481 0.52860 0.61066 38 3PY 0.00126 0.00049 -0.29303 0.27335 0.60590 39 3PZ 1.67871 -0.89664 -0.00059 -0.00033 -0.00006 40 4XX 0.00014 -0.00010 -0.26092 0.11967 -0.21443 41 4YY -0.00046 -0.00003 0.25019 -0.23883 0.01274 42 4ZZ 0.00032 0.00012 0.00781 0.13851 0.17977 43 4XY 0.00020 0.00010 0.29027 -0.16892 -0.36660 44 4XZ -0.05058 0.29238 -0.00008 -0.00003 -0.00007 45 4YZ -0.04289 -0.14633 0.00012 0.00002 -0.00003 46 4 H 1S -0.30032 0.17492 -0.17679 -0.05957 0.04191 47 2S -0.48369 0.25543 0.05176 -0.05983 0.08026 48 5 C 1S -0.00011 -0.00001 -0.00512 0.02906 -0.04461 49 2S -0.00154 -0.00015 -0.17771 0.46020 -0.64017 50 2PX 0.00000 0.00006 -0.03615 0.09112 0.13384 51 2PY -0.00008 0.00001 0.05151 -0.07460 0.24370 52 2PZ 0.15504 -0.09930 -0.00005 -0.00002 0.00000 53 3S 0.00639 0.00093 0.48969 -0.82761 2.44817 54 3PX 0.00132 0.00005 0.06096 -0.27547 0.34058 55 3PY -0.00069 0.00009 -0.13380 0.38380 -0.61657 56 3PZ -1.65889 1.23993 0.00056 0.00035 0.00004 57 4XX -0.00002 -0.00004 0.05022 -0.13208 -0.36671 58 4YY -0.00003 0.00003 -0.01460 0.02686 0.42647 59 4ZZ 0.00003 0.00003 -0.01251 0.12173 -0.03920 60 4XY 0.00050 0.00011 -0.15863 0.32237 -0.24131 61 4XZ -0.18245 0.04284 0.00008 -0.00001 0.00001 62 4YZ -0.08953 -0.05544 -0.00001 0.00006 0.00002 63 6 H 1S 0.30066 -0.17492 -0.17698 -0.05961 0.04186 64 2S 0.48438 -0.25526 0.05144 -0.06008 0.08019 65 7 H 1S 0.24789 -0.21042 -0.05507 0.09847 -0.15935 66 2S 0.48185 -0.36364 -0.03105 0.03718 -0.11968 67 8 H 1S -0.24859 0.21037 -0.05492 0.09857 -0.15934 68 2S -0.48270 0.36350 -0.03075 0.03742 -0.11969 69 9 N 1S 0.00001 0.00002 -0.00830 0.02207 -0.02431 70 2S -0.00020 0.00021 -0.16873 0.10755 -0.02710 71 2PX -0.00021 -0.00003 -0.15962 0.03264 -0.21308 72 2PY -0.00022 -0.00003 0.05666 0.04417 0.08603 73 2PZ 0.01757 0.01528 -0.00002 0.00000 0.00002 74 3S 0.00009 -0.00134 0.54370 -1.11620 0.63538 75 3PX 0.00025 0.00017 0.34804 0.72928 0.06068 76 3PY 0.00000 -0.00049 0.08201 -0.50334 -0.01443 77 3PZ -0.09442 0.06555 0.00006 -0.00001 -0.00007 78 4XX -0.00022 0.00005 0.18051 0.15566 -0.12299 79 4YY 0.00001 -0.00003 -0.39844 -0.10014 -0.07401 80 4ZZ 0.00023 0.00005 0.14739 0.05362 0.17845 81 4XY 0.00000 0.00005 0.31980 -0.01405 0.13011 82 4XZ 0.32082 -0.34343 -0.00013 -0.00002 0.00002 83 4YZ -0.00279 -0.06823 0.00005 0.00000 -0.00004 84 10 C 1S 0.00008 0.00002 0.02949 0.01080 0.05936 85 2S 0.00140 0.00030 0.45137 0.03093 0.24030 86 2PX 0.00026 0.00010 0.09366 0.02774 0.07630 87 2PY -0.00005 0.00000 0.13185 0.03091 -0.27279 88 2PZ -0.08695 0.04897 0.00004 0.00003 0.00001 89 3S -0.00428 -0.00057 -1.00343 0.63361 -1.77716 90 3PX -0.00047 -0.00007 -0.36312 0.10140 -0.25078 91 3PY -0.00136 -0.00031 -0.34404 -0.10605 -0.16152 92 3PZ 1.06866 -0.87235 -0.00048 -0.00025 0.00018 93 4XX -0.00014 -0.00002 -0.13741 0.08155 -0.26502 94 4YY -0.00004 -0.00002 0.00271 -0.09972 0.42319 95 4ZZ 0.00023 0.00005 0.12874 0.03261 -0.09039 96 4XY -0.00026 -0.00016 -0.41117 -0.21096 0.21439 97 4XZ -0.16978 0.19247 0.00009 0.00002 -0.00005 98 4YZ 0.26860 -0.25741 -0.00006 -0.00003 -0.00005 99 11 H 1S 0.16776 -0.15968 0.13122 0.01563 0.16592 100 2S 0.31141 -0.24941 -0.00621 -0.06654 0.08374 101 12 H 1S -0.16726 0.15984 0.13138 0.01567 0.16583 102 2S -0.31094 0.24945 -0.00588 -0.06637 0.08363 103 13 H 1S 0.00024 0.00001 -0.08134 -0.11276 -0.02786 104 2S 0.00012 0.00009 -0.03602 0.05057 -0.06419 76 77 78 79 80 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.87746 1.91073 1.92152 1.94346 1.99376 1 1 C 1S -0.00278 0.00379 -0.00002 -0.02474 0.00873 2 2S 0.39473 0.19736 -0.00082 -0.47234 0.06041 3 2PX -0.10705 -0.16716 0.00048 0.06711 0.02008 4 2PY 0.05061 -0.03182 0.00003 -0.13002 0.12424 5 2PZ 0.00004 0.00023 0.09170 -0.00005 0.00001 6 3S -0.57078 0.86224 -0.00126 1.76336 -0.40730 7 3PX -0.59626 -0.18142 0.00004 -0.89609 0.42637 8 3PY -2.69963 0.59880 -0.00015 0.27881 1.90010 9 3PZ 0.00027 0.00133 0.53034 -0.00012 0.00008 10 4XX -0.22178 -0.43955 0.00114 -0.08606 -0.10625 11 4YY 0.22332 0.28920 -0.00069 0.43481 -0.11608 12 4ZZ -0.10716 0.23130 -0.00057 -0.28271 0.24964 13 4XY 0.46263 -0.04758 -0.00011 -0.10149 -0.05809 14 4XZ -0.00007 -0.00026 -0.11497 0.00001 0.00004 15 4YZ 0.00020 0.00062 0.24165 -0.00007 -0.00001 16 2 O 1S -0.02724 -0.00875 0.00002 -0.01542 0.00762 17 2S -0.11464 0.32281 -0.00088 -0.03921 0.20614 18 2PX -0.08293 -0.27948 0.00072 -0.05365 -0.06642 19 2PY -0.18674 0.04474 -0.00004 -0.02157 0.13233 20 2PZ 0.00003 0.00022 0.07590 -0.00002 0.00003 21 3S 0.78521 -0.43107 0.00125 0.32030 -0.52973 22 3PX -0.18517 0.25942 -0.00070 0.02827 0.06039 23 3PY 0.75908 -0.17236 0.00014 0.09078 -0.60717 24 3PZ -0.00003 -0.00052 -0.19643 0.00008 -0.00010 25 4XX -0.08015 -0.01355 0.00002 -0.10636 0.01962 26 4YY 0.02226 0.06976 -0.00005 0.18477 -0.12432 27 4ZZ -0.05790 0.09411 -0.00037 -0.14957 0.21203 28 4XY -0.28782 0.09471 -0.00019 -0.17480 0.40158 29 4XZ 0.00009 0.00078 0.30414 -0.00007 0.00006 30 4YZ 0.00007 -0.00061 -0.21198 0.00021 -0.00018 31 3 C 1S -0.07230 0.05174 -0.00006 0.08732 0.03444 32 2S -0.54870 0.36852 -0.00049 0.40782 -0.15838 33 2PX 0.03224 -0.08396 0.00026 0.07482 0.12818 34 2PY -0.14380 0.05562 -0.00002 0.14609 0.07677 35 2PZ 0.00000 -0.00004 -0.02061 0.00004 0.00000 36 3S 3.57319 -2.10390 0.00224 -3.08463 -1.17295 37 3PX 0.09225 0.32786 -0.00073 0.29604 -0.72428 38 3PY -0.63184 0.62797 -0.00095 0.49593 0.28988 39 3PZ -0.00067 -0.00134 -0.57879 0.00017 0.00006 40 4XX 0.34927 0.02782 -0.00007 0.29311 0.36812 41 4YY -0.47144 -0.10551 0.00051 0.08563 -0.05054 42 4ZZ 0.09749 0.09791 -0.00048 -0.38563 -0.25011 43 4XY -0.15667 -0.09340 0.00033 -0.16967 0.25629 44 4XZ -0.00022 -0.00091 -0.37951 0.00025 0.00000 45 4YZ -0.00013 -0.00005 -0.03902 0.00010 0.00005 46 4 H 1S -0.20612 0.12895 0.25151 0.43821 0.18970 47 2S -0.12724 -0.00354 0.13700 0.10328 -0.01719 48 5 C 1S 0.09206 -0.06583 0.00010 -0.05069 0.02620 49 2S 0.65095 -0.41358 0.00037 -0.90967 -0.58346 50 2PX -0.10576 -0.05003 0.00014 -0.06556 -0.21538 51 2PY 0.04562 -0.09136 0.00018 -0.03068 0.09328 52 2PZ -0.00003 0.00005 0.01959 0.00000 -0.00003 53 3S -3.40029 2.12618 -0.00241 3.13170 0.31734 54 3PX -0.59946 0.55738 -0.00072 0.85779 0.56116 55 3PY 0.47479 -0.04220 -0.00033 -0.43786 -0.35563 56 3PZ -0.00016 -0.00118 -0.50537 0.00049 -0.00008 57 4XX 0.14829 0.26225 -0.00068 0.16115 0.42319 58 4YY 0.02660 -0.44458 0.00111 0.12093 0.16678 59 4ZZ -0.14499 0.17301 -0.00041 -0.24248 -0.51481 60 4XY -0.12069 -0.32412 0.00097 0.26180 -0.06523 61 4XZ 0.00032 0.00083 0.34103 -0.00017 0.00015 62 4YZ 0.00014 0.00113 0.46068 -0.00005 -0.00018 63 6 H 1S -0.20655 0.12780 -0.25161 0.43844 0.18970 64 2S -0.12761 -0.00422 -0.13678 0.10336 -0.01711 65 7 H 1S 0.31337 -0.33081 0.12918 -0.05637 0.22437 66 2S 0.13530 -0.05423 0.15308 -0.14038 -0.00399 67 8 H 1S 0.31318 -0.33141 -0.12790 -0.05605 0.22423 68 2S 0.13523 -0.05498 -0.15305 -0.14018 -0.00409 69 9 N 1S 0.03739 0.00845 -0.00004 -0.00465 -0.02192 70 2S 0.25647 0.11567 -0.00053 -0.42903 0.14658 71 2PX -0.19848 -0.15364 0.00048 0.00641 -0.10197 72 2PY -0.29932 0.03896 0.00001 -0.10713 0.20953 73 2PZ 0.00008 0.00040 0.16385 -0.00006 0.00000 74 3S -2.88083 -0.17206 0.00181 0.60295 1.27946 75 3PX -0.07669 0.12149 -0.00046 -0.68188 0.85978 76 3PY -0.61407 -0.26191 0.00081 -0.13527 0.24865 77 3PZ -0.00020 -0.00130 -0.53154 0.00017 0.00002 78 4XX 0.00739 0.03308 0.00003 0.23233 -0.13154 79 4YY 0.11036 -0.21140 0.00038 -0.20665 -0.04158 80 4ZZ -0.14576 0.18983 -0.00046 -0.15220 0.19765 81 4XY 0.15612 0.08861 -0.00027 0.02488 0.15184 82 4XZ 0.00004 0.00038 0.17606 -0.00002 -0.00006 83 4YZ -0.00021 -0.00114 -0.46256 0.00017 -0.00001 84 10 C 1S -0.05145 -0.00932 0.00007 0.07572 -0.00471 85 2S -0.68307 0.27302 -0.00010 0.50222 -0.07861 86 2PX 0.04004 -0.01552 -0.00002 -0.12669 0.12850 87 2PY -0.03507 0.07362 -0.00015 -0.04040 -0.12163 88 2PZ 0.00001 -0.00004 -0.00673 0.00002 -0.00002 89 3S 2.69069 -0.51715 -0.00110 -2.92316 0.27799 90 3PX 0.30470 -0.02224 -0.00020 -0.29844 -0.07834 91 3PY 0.83252 -0.40139 0.00044 -0.35138 -0.03867 92 3PZ 0.00018 0.00245 0.98154 -0.00027 -0.00010 93 4XX 0.00410 0.14775 -0.00029 0.26132 -0.28791 94 4YY 0.18733 -0.38367 0.00081 0.00660 0.26881 95 4ZZ -0.15049 0.20997 -0.00049 -0.28980 0.04597 96 4XY 0.14026 0.35794 -0.00104 0.02350 -0.10890 97 4XZ -0.00011 -0.00072 -0.29183 0.00007 0.00008 98 4YZ 0.00005 0.00020 0.07398 -0.00014 0.00008 99 11 H 1S -0.15037 -0.14707 0.29865 0.36247 -0.03255 100 2S -0.13430 0.02817 0.26632 0.16866 -0.03955 101 12 H 1S -0.15051 -0.14851 -0.29754 0.36259 -0.03237 102 2S -0.13442 0.02682 -0.26621 0.16879 -0.03953 103 13 H 1S -0.14214 0.00754 -0.00004 -0.15205 0.13800 104 2S 0.02879 0.02140 -0.00002 0.04182 0.11630 81 82 83 84 85 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.01796 2.05057 2.15797 2.17858 2.22985 1 1 C 1S 0.00001 0.00000 0.03142 0.00001 0.00001 2 2S 0.00022 0.00012 0.52719 0.00026 0.00011 3 2PX -0.00003 -0.00002 -0.20280 -0.00014 0.00004 4 2PY 0.00004 0.00003 0.17716 0.00019 -0.00002 5 2PZ -0.01102 0.15200 0.00003 -0.07087 0.08958 6 3S -0.00075 -0.00053 -1.21458 -0.00072 -0.00067 7 3PX 0.00048 0.00027 1.85713 0.00086 0.00051 8 3PY -0.00020 -0.00026 0.85172 0.00067 -0.00025 9 3PZ -0.02297 0.22891 0.00013 -0.28172 0.02113 10 4XX -0.00003 -0.00001 -0.08013 -0.00004 0.00003 11 4YY -0.00008 -0.00001 -0.26111 -0.00020 -0.00006 12 4ZZ 0.00006 -0.00001 0.40702 0.00025 0.00003 13 4XY 0.00006 0.00008 -0.10802 -0.00004 0.00000 14 4XZ 0.08839 0.02645 0.00009 -0.13783 0.32009 15 4YZ -0.18619 -0.05912 -0.00027 0.35642 -0.00095 16 2 O 1S 0.00001 0.00000 0.01346 0.00000 0.00001 17 2S 0.00011 0.00000 0.39501 0.00011 0.00009 18 2PX -0.00002 0.00000 -0.10402 -0.00003 -0.00001 19 2PY -0.00001 -0.00002 0.03319 0.00002 -0.00002 20 2PZ -0.00091 0.06725 0.00003 -0.04419 0.04326 21 3S -0.00032 -0.00002 -1.30550 -0.00041 -0.00031 22 3PX 0.00005 -0.00002 0.37101 0.00013 0.00006 23 3PY -0.00001 0.00007 -0.29906 -0.00015 0.00003 24 3PZ -0.00577 -0.18430 -0.00016 0.16968 -0.16091 25 4XX 0.00005 0.00006 0.11519 0.00003 0.00005 26 4YY -0.00009 -0.00003 -0.06303 0.00002 -0.00004 27 4ZZ 0.00011 -0.00003 0.08874 -0.00002 0.00004 28 4XY 0.00002 -0.00001 0.03748 0.00013 -0.00013 29 4XZ 0.06235 0.38405 0.00013 -0.31056 0.42389 30 4YZ 0.07024 -0.06002 -0.00004 -0.08482 -0.03667 31 3 C 1S -0.00003 -0.00002 0.00111 0.00000 -0.00002 32 2S -0.00034 -0.00011 0.22050 0.00020 -0.00010 33 2PX 0.00000 -0.00002 0.04030 0.00002 0.00000 34 2PY -0.00003 -0.00005 -0.09911 -0.00005 -0.00005 35 2PZ 0.06604 0.06282 -0.00003 0.02302 0.06475 36 3S 0.00156 0.00091 -0.00946 -0.00026 0.00082 37 3PX -0.00027 -0.00013 -0.25440 -0.00022 -0.00001 38 3PY -0.00040 -0.00023 0.22911 0.00024 -0.00037 39 3PZ -0.09034 0.33959 0.00003 0.04590 0.19319 40 4XX -0.00002 0.00002 -0.17122 -0.00009 -0.00008 41 4YY -0.00001 -0.00012 -0.21676 -0.00027 0.00001 42 4ZZ 0.00006 0.00010 0.38649 0.00035 0.00005 43 4XY 0.00006 0.00000 0.17355 0.00015 -0.00009 44 4XZ 0.56918 -0.29583 -0.00009 0.10219 0.43175 45 4YZ 0.07935 0.61415 -0.00034 0.30397 0.49622 46 4 H 1S -0.15114 -0.32269 -0.16655 -0.15758 -0.36188 47 2S 0.06822 -0.05289 0.01743 0.04205 0.07480 48 5 C 1S 0.00004 0.00002 -0.01008 0.00000 0.00000 49 2S 0.00028 0.00018 -0.24314 -0.00016 0.00008 50 2PX -0.00006 -0.00001 0.01318 -0.00001 -0.00001 51 2PY 0.00003 0.00003 0.12923 0.00009 -0.00002 52 2PZ 0.08050 0.06881 -0.00002 0.04879 -0.02511 53 3S -0.00159 -0.00088 0.21180 0.00009 -0.00041 54 3PX -0.00040 -0.00027 0.09213 -0.00001 -0.00012 55 3PY 0.00020 0.00014 -0.34883 -0.00015 0.00005 56 3PZ 0.43752 -0.01177 -0.00032 0.23200 -0.03911 57 4XX 0.00011 0.00007 0.04913 0.00009 -0.00012 58 4YY 0.00005 0.00000 0.11733 0.00011 0.00004 59 4ZZ -0.00016 -0.00007 -0.15047 -0.00017 0.00007 60 4XY -0.00014 -0.00003 -0.15436 -0.00019 0.00000 61 4XZ -0.20291 -0.60212 0.00022 -0.24530 0.33933 62 4YZ 0.54438 -0.18532 -0.00031 0.49702 0.14666 63 6 H 1S 0.15096 0.32253 -0.16685 0.15736 0.36183 64 2S -0.06832 0.05286 0.01754 -0.04197 -0.07479 65 7 H 1S -0.37356 -0.20831 0.01806 -0.28287 0.11247 66 2S -0.09053 0.04848 0.00932 0.01651 -0.03059 67 8 H 1S 0.37380 0.20839 0.01764 0.28288 -0.11243 68 2S 0.09064 -0.04844 0.00919 -0.01654 0.03061 69 9 N 1S 0.00000 0.00000 0.00334 0.00000 0.00000 70 2S 0.00016 -0.00006 -0.46588 -0.00030 -0.00012 71 2PX -0.00005 0.00002 0.34003 0.00021 0.00004 72 2PY 0.00003 -0.00005 0.07804 0.00005 -0.00001 73 2PZ 0.02741 0.02732 0.00002 -0.03882 -0.00436 74 3S -0.00031 -0.00001 1.81163 0.00115 0.00037 75 3PX 0.00028 0.00002 -0.11206 0.00006 -0.00012 76 3PY -0.00002 0.00010 0.58101 0.00038 0.00018 77 3PZ -0.23307 -0.16393 -0.00029 0.43926 0.05768 78 4XX -0.00003 -0.00002 0.27955 0.00017 0.00003 79 4YY 0.00000 0.00006 -0.14623 -0.00008 0.00002 80 4ZZ 0.00004 -0.00007 -0.07182 -0.00005 -0.00004 81 4XY 0.00008 -0.00001 -0.06152 0.00001 -0.00002 82 4XZ 0.37765 -0.23095 0.00021 -0.33797 0.04868 83 4YZ -0.06166 -0.29193 -0.00025 0.42197 -0.04730 84 10 C 1S -0.00003 -0.00001 0.00142 0.00000 0.00000 85 2S -0.00030 -0.00020 -0.56477 -0.00033 -0.00012 86 2PX 0.00004 -0.00002 -0.21838 -0.00012 -0.00005 87 2PY 0.00001 0.00000 -0.03684 -0.00001 0.00000 88 2PZ 0.07561 0.02087 -0.00002 0.01074 -0.08162 89 3S 0.00136 0.00062 0.15984 0.00015 0.00014 90 3PX 0.00021 0.00016 0.57859 0.00034 -0.00001 91 3PY 0.00032 0.00023 0.33869 0.00021 0.00008 92 3PZ 0.49834 -0.04312 0.00037 -0.31737 -0.20627 93 4XX -0.00009 0.00003 0.52564 0.00027 0.00007 94 4YY 0.00001 0.00006 0.13627 0.00017 0.00008 95 4ZZ 0.00010 -0.00008 -0.64910 -0.00043 -0.00012 96 4XY 0.00001 -0.00003 -0.03626 -0.00009 0.00006 97 4XZ -0.07717 -0.08893 0.00024 -0.48693 0.42999 98 4YZ -0.51379 -0.21649 -0.00030 0.40334 0.54848 99 11 H 1S 0.35337 0.07924 0.27362 -0.02156 -0.39815 100 2S 0.09953 -0.03978 0.01678 -0.08160 0.07458 101 12 H 1S -0.35361 -0.07922 0.27352 0.02192 0.39816 102 2S -0.09966 0.03975 0.01653 0.08162 -0.07460 103 13 H 1S 0.00007 0.00000 0.21168 0.00003 0.00010 104 2S 0.00001 -0.00001 -0.10235 -0.00006 -0.00003 86 87 88 89 90 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.32331 2.39481 2.45572 2.47902 2.51860 1 1 C 1S 0.07152 0.01792 0.00008 -0.05669 0.05220 2 2S 0.59429 0.01276 0.00061 -0.60004 0.08829 3 2PX 0.20421 0.00938 -0.00001 0.20096 0.38759 4 2PY -0.27745 -0.13877 -0.00015 0.15103 0.12907 5 2PZ -0.00001 0.00001 -0.09737 -0.00008 -0.00004 6 3S -2.01883 0.08962 -0.00153 0.65601 -2.18275 7 3PX 1.97911 0.47910 0.00067 -0.06084 1.04097 8 3PY -1.30402 -0.54638 -0.00229 2.24655 -0.51306 9 3PZ -0.00007 0.00003 -0.03701 0.00018 -0.00027 10 4XX -0.04649 0.08767 -0.00026 0.21730 -0.23607 11 4YY -0.30427 -0.11412 -0.00010 -0.03556 -0.02865 12 4ZZ 0.39855 0.08777 0.00056 -0.29432 0.51449 13 4XY 0.11680 -0.08484 -0.00004 0.15205 0.08584 14 4XZ -0.00001 0.00003 -0.27162 -0.00019 0.00024 15 4YZ -0.00007 -0.00012 0.52092 0.00028 0.00023 16 2 O 1S 0.02713 0.01501 -0.00002 0.02577 -0.02699 17 2S 0.64098 0.18157 -0.00009 0.28085 0.06405 18 2PX -0.10442 -0.00154 -0.00008 0.03123 -0.13864 19 2PY -0.02765 -0.00718 -0.00012 0.11947 -0.06437 20 2PZ 0.00001 0.00001 -0.01307 0.00001 -0.00001 21 3S -1.88357 -0.66749 0.00041 -0.87732 0.11877 22 3PX 0.49490 0.14885 0.00018 0.02346 0.36403 23 3PY -0.10676 -0.07108 0.00093 -1.00772 0.54971 24 3PZ -0.00012 -0.00010 0.11314 -0.00013 0.00012 25 4XX -0.05922 0.07792 -0.00026 0.12617 -0.40347 26 4YY -0.25173 -0.19871 0.00054 -0.52853 0.57049 27 4ZZ 0.49693 0.18271 -0.00036 0.49277 -0.26766 28 4XY -0.44661 -0.33792 -0.00005 0.03797 0.26829 29 4XZ -0.00007 0.00003 -0.28199 -0.00020 0.00017 30 4YZ -0.00021 -0.00010 -0.09007 -0.00035 0.00017 31 3 C 1S -0.09692 0.01804 -0.00006 0.03169 -0.06397 32 2S -0.70414 -0.06000 -0.00051 0.54580 -0.03246 33 2PX -0.01016 0.15508 0.00012 -0.13990 -0.04483 34 2PY -0.19638 0.00313 -0.00009 -0.00978 -0.18681 35 2PZ -0.00002 0.00000 0.00110 -0.00001 -0.00004 36 3S 4.20738 -0.40982 0.00312 -2.58066 1.84001 37 3PX -0.21539 0.72576 0.00044 -0.37187 -0.19065 38 3PY -1.80996 0.17373 -0.00121 0.90576 -0.78779 39 3PZ -0.00011 0.00010 -0.24122 -0.00035 0.00040 40 4XX 0.16779 -0.13554 -0.00015 0.25534 0.18685 41 4YY 0.52977 0.03963 0.00029 -0.20386 0.09913 42 4ZZ -0.70661 0.15497 -0.00014 -0.12394 -0.41737 43 4XY -0.11795 -0.50599 -0.00003 -0.11432 0.01253 44 4XZ 0.00000 -0.00003 -0.26310 -0.00018 0.00017 45 4YZ -0.00002 -0.00009 0.09257 -0.00015 0.00034 46 4 H 1S 0.00590 -0.00412 0.06291 0.20575 0.03235 47 2S -0.03168 -0.07006 0.05807 -0.00265 0.02644 48 5 C 1S 0.05158 -0.09023 0.00000 -0.00591 0.00785 49 2S 0.30762 -0.19636 0.00024 -0.33123 -0.06828 50 2PX -0.14168 0.13590 0.00000 -0.03733 -0.12213 51 2PY -0.01370 -0.17220 -0.00009 0.05073 -0.08807 52 2PZ 0.00000 0.00003 0.01657 -0.00002 -0.00001 53 3S -2.56356 2.29010 -0.00102 1.36284 -0.12111 54 3PX -0.96494 1.00405 -0.00031 0.30761 -0.27925 55 3PY 0.51521 -0.78981 0.00019 -0.39945 -0.36336 56 3PZ -0.00019 0.00010 0.30188 0.00052 -0.00057 57 4XX -0.26242 0.24040 -0.00002 0.01030 -0.32086 58 4YY 0.03970 0.37913 0.00039 -0.30284 0.20142 59 4ZZ 0.23373 -0.77800 -0.00047 0.40383 0.15149 60 4XY 0.09984 -0.20693 0.00017 -0.44979 -0.35804 61 4XZ -0.00010 0.00011 -0.40926 -0.00048 0.00042 62 4YZ 0.00005 -0.00005 0.13811 0.00023 -0.00038 63 6 H 1S 0.00578 -0.00414 -0.06321 0.20538 0.03280 64 2S -0.03162 -0.06999 -0.05806 -0.00273 0.02653 65 7 H 1S 0.07164 0.10300 -0.26146 -0.27137 -0.07316 66 2S -0.02460 0.07196 0.01535 0.06169 0.02686 67 8 H 1S 0.07166 0.10305 0.26188 -0.27073 -0.07391 68 2S -0.02470 0.07189 -0.01542 0.06176 0.02682 69 9 N 1S 0.01788 -0.00838 0.00002 -0.02986 -0.04209 70 2S 0.26556 -0.12308 0.00055 -0.81782 -0.55940 71 2PX 0.04898 0.03359 0.00008 -0.04328 0.06536 72 2PY 0.06628 0.02324 0.00011 -0.11208 0.02193 73 2PZ 0.00000 -0.00001 0.02536 0.00001 0.00004 74 3S -0.66030 0.62931 -0.00179 2.85494 2.23442 75 3PX -0.09766 -0.72936 -0.00057 0.46691 -0.47571 76 3PY -0.04982 0.23446 -0.00051 1.02903 1.03796 77 3PZ 0.00003 0.00000 0.01814 -0.00004 0.00011 78 4XX -0.08360 0.12624 -0.00013 0.17414 0.06233 79 4YY 0.01513 0.03370 0.00002 0.15686 0.42631 80 4ZZ 0.12066 -0.14214 0.00008 -0.29154 -0.51566 81 4XY -0.06038 -0.32143 -0.00025 0.14294 -0.26010 82 4XZ -0.00022 -0.00019 0.63832 0.00042 0.00012 83 4YZ -0.00001 -0.00002 0.03249 -0.00006 0.00041 84 10 C 1S -0.04590 0.06650 -0.00001 0.02344 0.03960 85 2S -0.45490 0.03606 -0.00040 0.37775 -0.07426 86 2PX 0.01074 -0.14726 0.00002 -0.11678 -0.23993 87 2PY 0.03437 -0.17415 -0.00014 0.12620 -0.01365 88 2PZ 0.00001 0.00001 -0.00284 -0.00002 0.00002 89 3S 1.95046 -2.01652 0.00090 -1.47501 -1.21548 90 3PX 0.54462 -0.61018 0.00023 -0.38209 -0.40393 91 3PY 0.68686 -0.83603 0.00026 -0.54267 -0.31215 92 3PZ -0.00009 0.00009 -0.12522 -0.00017 0.00041 93 4XX 0.11345 0.01452 0.00018 -0.17845 -0.14446 94 4YY 0.09030 -0.50048 -0.00019 0.15833 -0.01196 95 4ZZ -0.17716 0.59819 0.00013 -0.07378 0.22861 96 4XY 0.24894 -0.14458 0.00024 -0.39435 -0.24684 97 4XZ -0.00024 -0.00013 0.66777 0.00062 -0.00038 98 4YZ 0.00001 0.00009 0.12582 0.00017 -0.00037 99 11 H 1S -0.09273 -0.06880 -0.28262 0.16302 0.03619 100 2S -0.00364 -0.02764 0.09170 -0.01182 -0.00169 101 12 H 1S -0.09283 -0.06891 0.28234 0.16361 0.03550 102 2S -0.00355 -0.02763 -0.09171 -0.01196 -0.00164 103 13 H 1S 0.62081 0.37631 -0.00063 0.75235 -0.68076 104 2S -0.06888 -0.12076 -0.00008 0.04100 -0.01812 91 92 93 94 95 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.53412 2.57522 2.59044 2.65908 2.68924 1 1 C 1S 0.00004 -0.03245 -0.00003 -0.00064 0.07290 2 2S 0.00014 -0.08187 0.00000 0.00378 -0.28682 3 2PX 0.00030 0.18785 -0.00003 0.57493 -0.14172 4 2PY 0.00020 0.35976 0.00003 0.23554 0.08802 5 2PZ 0.05379 0.00000 -0.08002 -0.00002 0.00001 6 3S -0.00162 0.07203 0.00072 -1.05166 -1.24690 7 3PX 0.00068 0.94119 -0.00008 1.44975 -0.58029 8 3PY -0.00056 0.95883 0.00038 0.62257 -1.20275 9 3PZ 0.28953 -0.00010 0.01581 -0.00009 -0.00002 10 4XX -0.00023 -0.02583 0.00013 -0.13649 0.02275 11 4YY 0.00007 0.10822 0.00003 -0.05173 -0.34782 12 4ZZ 0.00035 -0.10637 -0.00024 0.04904 0.55629 13 4XY -0.00011 -0.43826 -0.00008 -0.00898 -0.47872 14 4XZ 0.13967 -0.00028 0.82747 -0.00002 0.00009 15 4YZ -0.43460 0.00006 0.47981 0.00002 0.00002 16 2 O 1S -0.00003 0.00501 0.00001 0.00772 -0.01540 17 2S 0.00003 0.41298 0.00016 0.52323 -0.55683 18 2PX -0.00013 -0.09186 0.00000 -0.14526 0.07944 19 2PY -0.00006 0.02219 0.00003 -0.00584 -0.04844 20 2PZ 0.02157 0.00000 0.01327 0.00000 -0.00001 21 3S 0.00028 -1.13213 -0.00046 -1.37037 1.54332 22 3PX 0.00031 0.45071 0.00004 0.77303 -0.61423 23 3PY 0.00059 -0.29131 -0.00028 -0.09166 0.52690 24 3PZ -0.13946 0.00002 -0.20374 -0.00002 0.00009 25 4XX -0.00037 -0.13400 0.00009 -0.32011 0.25078 26 4YY 0.00054 -0.10528 -0.00018 0.09957 0.06940 27 4ZZ -0.00029 0.23691 0.00012 0.25269 -0.36294 28 4XY 0.00020 -0.19645 -0.00014 0.09411 -0.29420 29 4XZ 0.19953 -0.00021 0.54665 0.00001 0.00002 30 4YZ 0.11048 -0.00011 -0.08885 -0.00003 0.00012 31 3 C 1S -0.00004 0.02379 0.00002 0.04248 -0.00286 32 2S -0.00012 0.01941 0.00000 -0.03354 -0.15919 33 2PX -0.00003 -0.07388 -0.00002 0.19542 0.13443 34 2PY -0.00007 0.09670 0.00007 0.00505 0.01231 35 2PZ 0.01432 0.00000 -0.01590 0.00001 0.00001 36 3S 0.00156 -0.47222 -0.00054 -0.60993 0.85215 37 3PX -0.00009 -0.45092 -0.00008 0.51796 0.69243 38 3PY -0.00059 0.22861 0.00029 -0.08852 -0.39122 39 3PZ -0.48935 0.00022 -0.18209 0.00014 -0.00001 40 4XX 0.00004 -0.05281 -0.00005 -0.70866 0.13992 41 4YY 0.00011 -0.16292 -0.00003 0.50142 -0.10749 42 4ZZ -0.00022 0.24039 0.00013 0.32917 -0.02821 43 4XY 0.00025 0.49707 0.00016 -0.25570 -0.44811 44 4XZ -0.09648 0.00004 -0.19754 -0.00008 -0.00004 45 4YZ -0.61434 0.00022 -0.27195 0.00000 -0.00003 46 4 H 1S 0.35686 -0.08293 0.18669 -0.08899 0.01675 47 2S -0.00781 0.04868 -0.01216 0.03424 -0.04642 48 5 C 1S 0.00001 0.01141 0.00000 -0.03790 0.03290 49 2S 0.00006 -0.01386 0.00006 -0.03318 0.07559 50 2PX -0.00008 -0.03603 0.00003 0.21401 0.01537 51 2PY -0.00006 -0.02556 0.00001 0.14814 0.15048 52 2PZ -0.00472 0.00000 -0.01454 0.00002 -0.00001 53 3S -0.00042 0.01523 -0.00003 0.73655 -0.78938 54 3PX -0.00037 -0.02601 -0.00001 0.58130 0.17888 55 3PY -0.00007 -0.10542 0.00004 0.36095 0.78673 56 3PZ 0.61792 -0.00025 0.18501 -0.00005 -0.00001 57 4XX -0.00014 -0.11752 0.00004 0.57372 0.46538 58 4YY 0.00022 0.10335 0.00001 -0.40701 -0.62478 59 4ZZ -0.00009 0.02902 -0.00007 -0.23776 0.21034 60 4XY -0.00011 0.19944 0.00014 0.38158 0.00007 61 4XZ -0.52183 0.00012 -0.15006 0.00012 0.00000 62 4YZ 0.42576 -0.00010 -0.02070 0.00004 0.00005 63 6 H 1S -0.35699 -0.08266 -0.18677 -0.08895 0.01676 64 2S 0.00789 0.04871 0.01215 0.03429 -0.04647 65 7 H 1S -0.42428 0.03348 -0.07794 0.03231 -0.03988 66 2S -0.01500 -0.04440 -0.03233 -0.01463 0.03725 67 8 H 1S 0.42429 0.03321 0.07801 0.03226 -0.03987 68 2S 0.01496 -0.04443 0.03230 -0.01467 0.03726 69 9 N 1S -0.00005 -0.07552 0.00000 -0.01752 -0.03178 70 2S -0.00031 -0.54752 0.00003 -0.48108 0.33120 71 2PX 0.00000 -0.12018 -0.00006 0.00681 0.13201 72 2PY 0.00008 0.16603 0.00000 0.02252 0.32190 73 2PZ -0.04230 0.00001 0.06580 0.00000 0.00000 74 3S 0.00158 3.07854 -0.00001 1.90047 -0.22329 75 3PX -0.00045 -0.67172 0.00004 0.54104 -0.55187 76 3PY 0.00070 0.86143 -0.00011 1.08111 -0.23562 77 3PZ -0.04601 -0.00003 0.25024 0.00003 0.00004 78 4XX 0.00012 0.62325 0.00012 -0.30117 0.23659 79 4YY 0.00028 0.02093 -0.00016 0.64762 0.00834 80 4ZZ -0.00047 -0.63725 0.00002 -0.24219 -0.23585 81 4XY -0.00016 -0.00323 0.00009 0.29062 -0.01962 82 4XZ -0.33464 0.00005 0.20520 0.00001 0.00001 83 4YZ -0.29240 -0.00007 0.67406 0.00004 0.00006 84 10 C 1S 0.00003 0.05115 0.00000 -0.04118 -0.02554 85 2S -0.00012 -0.10989 -0.00001 -0.02809 -0.07650 86 2PX -0.00023 -0.41302 -0.00001 0.04466 -0.14251 87 2PY 0.00000 0.07125 0.00001 0.07016 0.20128 88 2PZ -0.01385 0.00000 0.01909 -0.00001 -0.00001 89 3S -0.00074 -1.47157 0.00005 0.46778 0.52436 90 3PX -0.00032 -0.69386 0.00002 0.07942 -0.41197 91 3PY -0.00008 0.17132 0.00009 0.07785 0.75896 92 3PZ -0.46712 0.00020 -0.13057 0.00005 -0.00008 93 4XX -0.00024 -0.62006 -0.00007 -0.01943 -0.48661 94 4YY 0.00009 0.24309 0.00000 0.21047 0.57110 95 4ZZ 0.00021 0.45486 0.00007 -0.24396 -0.13959 96 4XY 0.00008 0.49250 0.00020 -0.12976 -0.04491 97 4XZ 0.23075 -0.00001 -0.09916 -0.00004 0.00001 98 4YZ 0.42255 -0.00005 -0.13581 -0.00004 -0.00009 99 11 H 1S -0.31244 -0.09473 0.06009 0.03149 0.02047 100 2S -0.02003 0.13172 -0.05865 0.00423 0.00190 101 12 H 1S 0.31235 -0.09485 -0.06017 0.03144 0.02045 102 2S 0.02011 0.13165 0.05871 0.00418 0.00193 103 13 H 1S -0.00070 0.30907 0.00031 0.06671 -0.26619 104 2S -0.00001 -0.09177 0.00002 -0.20774 -0.03386 96 97 98 99 100 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.79686 3.00210 3.10653 3.91374 4.03814 1 1 C 1S -0.05502 0.04735 -0.01159 0.05328 -0.12040 2 2S 1.06986 -0.11518 -0.39502 -0.48995 0.93330 3 2PX 0.23717 -0.72740 -0.00878 -0.02079 -0.07820 4 2PY -0.44459 -0.45854 0.38953 -0.09817 -0.10324 5 2PZ -0.00004 0.00003 0.00002 -0.00001 0.00000 6 3S 2.89829 -0.46634 -0.55249 -2.18576 -1.67716 7 3PX 0.74501 -0.67840 -0.05260 -1.88316 2.09806 8 3PY -1.44675 -0.98672 0.17602 0.33085 1.91600 9 3PZ -0.00013 0.00003 0.00004 0.00016 -0.00004 10 4XX 0.35204 -0.81072 -0.60357 0.33288 -0.64346 11 4YY 0.19165 0.97765 0.39473 0.33525 -0.30996 12 4ZZ -0.68673 0.16090 0.07249 0.30514 -0.45878 13 4XY -0.14862 0.50882 -0.92489 0.02991 0.05341 14 4XZ -0.00007 0.00008 0.00002 -0.00001 0.00001 15 4YZ 0.00003 0.00003 0.00005 0.00000 -0.00001 16 2 O 1S 0.03692 -0.03219 -0.01115 -0.51074 0.19889 17 2S 0.64790 -0.28919 -0.06793 -0.40498 0.28524 18 2PX -0.01179 -0.12273 -0.09180 0.19941 -0.16344 19 2PY -0.05221 0.04538 0.00632 -0.06576 0.06777 20 2PZ -0.00001 0.00002 0.00001 -0.00003 0.00002 21 3S -2.21231 1.22707 0.37066 6.18082 -2.72553 22 3PX 1.28882 -1.00255 -0.34888 -1.16205 0.47674 23 3PY 0.36430 -0.16819 0.13931 0.23165 -0.47112 24 3PZ -0.00004 -0.00001 -0.00001 0.00014 -0.00008 25 4XX -0.76869 0.77371 0.37220 -1.52133 0.70553 26 4YY 0.46236 -0.49103 -0.22626 -1.73517 0.55610 27 4ZZ 0.37307 -0.24563 -0.07768 -1.75629 0.74104 28 4XY -0.19513 0.01343 -0.48431 0.02352 0.03489 29 4XZ 0.00008 -0.00009 -0.00005 -0.00001 -0.00001 30 4YZ 0.00003 -0.00007 0.00000 0.00002 -0.00004 31 3 C 1S 0.02856 -0.00296 0.01498 -0.01036 -0.03463 32 2S -0.24015 -0.15913 -0.29881 0.21307 0.39591 33 2PX -0.07826 0.01127 -0.16756 -0.00221 0.03918 34 2PY 0.09393 0.01749 0.16805 0.04003 -0.06161 35 2PZ -0.00001 0.00001 0.00000 0.00001 -0.00001 36 3S 0.38303 0.54930 0.53950 -0.49940 -0.24023 37 3PX 0.20621 0.32756 -0.45547 0.33088 -0.57113 38 3PY 0.05122 -0.38107 0.00430 0.15843 0.00799 39 3PZ 0.00012 -0.00005 -0.00009 -0.00011 0.00010 40 4XX 0.12167 -0.24472 0.26681 -0.00884 -0.26858 41 4YY -0.14824 0.26511 -0.23262 -0.18077 -0.07807 42 4ZZ 0.22461 0.02758 0.11592 -0.02304 -0.16026 43 4XY 0.10374 0.10566 0.37724 -0.04006 0.03419 44 4XZ 0.00001 -0.00001 0.00003 0.00001 0.00001 45 4YZ 0.00000 -0.00001 -0.00001 0.00001 0.00001 46 4 H 1S -0.06233 -0.05365 -0.04970 -0.00560 0.04298 47 2S -0.07888 0.04908 0.00527 0.07042 -0.00895 48 5 C 1S 0.01934 0.02166 0.02020 -0.04206 -0.00498 49 2S -0.03868 -0.04474 0.05761 0.29847 -0.17559 50 2PX -0.01686 0.00027 -0.07737 0.01494 -0.00283 51 2PY 0.09382 0.07781 -0.05251 -0.03207 -0.03541 52 2PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 53 3S -0.43540 -0.31628 -0.55739 0.40309 0.37389 54 3PX 0.15388 0.08120 -0.41821 0.06061 0.19040 55 3PY 0.29417 0.38470 -0.23004 0.08695 -0.47262 56 3PZ -0.00009 0.00004 0.00001 0.00011 -0.00007 57 4XX 0.17655 0.12176 -0.20713 -0.20271 0.03749 58 4YY -0.23569 -0.09021 0.16324 -0.12264 0.11990 59 4ZZ 0.10059 0.07382 0.07065 -0.14512 0.01003 60 4XY -0.16298 0.11301 -0.17093 0.02438 -0.03492 61 4XZ 0.00000 0.00001 -0.00003 0.00001 0.00002 62 4YZ 0.00003 0.00005 -0.00001 0.00000 -0.00002 63 6 H 1S -0.06229 -0.05369 -0.04972 -0.00559 0.04300 64 2S -0.07882 0.04907 0.00523 0.07028 -0.00885 65 7 H 1S -0.02388 0.01324 0.00688 0.00378 -0.01751 66 2S 0.04207 -0.01682 0.01248 -0.04575 0.07327 67 8 H 1S -0.02388 0.01327 0.00690 0.00379 -0.01756 68 2S 0.04200 -0.01679 0.01249 -0.04566 0.07323 69 9 N 1S 0.05772 0.01496 0.03331 -0.16818 -0.49913 70 2S 0.42988 -0.24290 0.15390 0.31079 0.35962 71 2PX -0.08371 -0.21518 0.12100 -0.01321 0.02743 72 2PY -0.10901 -0.28668 0.24724 -0.09729 -0.17842 73 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 74 3S -2.59203 -0.40928 -0.49629 1.39922 6.57628 75 3PX -1.04835 -1.19602 0.82659 0.15399 -0.02260 76 3PY -1.02033 -0.40179 0.39205 0.13343 1.83532 77 3PZ 0.00001 0.00003 -0.00002 -0.00002 0.00002 78 4XX -0.17217 0.00220 -0.71797 -0.48639 -1.42919 79 4YY -0.20578 -0.14795 0.93839 -0.62439 -1.32253 80 4ZZ 0.45326 0.10988 0.09312 -0.50198 -1.66160 81 4XY -0.75438 -0.89174 0.24224 -0.01916 -0.05345 82 4XZ 0.00001 -0.00001 0.00003 0.00000 0.00000 83 4YZ 0.00000 0.00003 0.00002 -0.00001 0.00001 84 10 C 1S -0.02904 0.01377 -0.02903 -0.08366 -0.09336 85 2S -0.11149 -0.07790 0.01474 0.76124 0.69348 86 2PX 0.02976 -0.18813 0.24687 0.03217 -0.04657 87 2PY 0.03931 0.04749 -0.12863 -0.00809 -0.02141 88 2PZ -0.00001 0.00001 0.00000 0.00001 -0.00001 89 3S 0.68877 -0.48657 0.85932 -0.29950 -1.29597 90 3PX -0.06499 -0.54147 0.53209 -0.36617 -0.59768 91 3PY 0.47914 0.40485 -0.34097 -0.14299 -0.27962 92 3PZ 0.00005 -0.00009 -0.00001 -0.00007 0.00013 93 4XX -0.17082 -0.35178 0.33843 -0.35461 -0.26491 94 4YY 0.28956 0.34948 -0.19304 -0.35938 -0.39775 95 4ZZ -0.18169 0.01776 -0.15606 -0.36855 -0.43199 96 4XY -0.20389 -0.11244 -0.31606 -0.09239 -0.11740 97 4XZ 0.00001 0.00001 -0.00001 0.00001 -0.00001 98 4YZ -0.00002 -0.00001 0.00001 0.00000 0.00001 99 11 H 1S 0.03211 0.04461 0.00483 0.07510 0.13998 100 2S -0.06868 0.00514 -0.07161 -0.11633 -0.12128 101 12 H 1S 0.03209 0.04464 0.00482 0.07512 0.13996 102 2S -0.06873 0.00519 -0.07159 -0.11626 -0.12136 103 13 H 1S -0.04322 0.21030 0.14713 0.03064 0.11452 104 2S -0.12369 0.16412 -0.01249 -0.48487 0.08465 101 102 103 104 (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 4.13948 4.23482 4.44512 4.59852 1 1 C 1S -0.17329 -0.27382 -0.25391 0.21579 2 2S 1.12731 1.40686 1.52962 -1.09930 3 2PX -0.05164 -0.03292 -0.01377 0.01389 4 2PY 0.14981 0.07321 0.09298 -0.01327 5 2PZ 0.00001 0.00001 0.00001 0.00000 6 3S 0.39147 0.03975 0.83498 -0.77183 7 3PX -0.39400 -1.65294 -1.14520 1.06330 8 3PY -0.54769 0.14636 0.05752 -1.05735 9 3PZ 0.00002 0.00009 0.00005 -0.00009 10 4XX -0.87642 -1.16894 -1.25408 1.00628 11 4YY -0.66381 -1.04461 -1.26256 0.96013 12 4ZZ -0.63919 -0.94668 -0.87153 0.71098 13 4XY -0.17329 -0.10828 -0.01580 -0.07071 14 4XZ 0.00001 0.00002 0.00003 -0.00001 15 4YZ 0.00001 0.00000 0.00000 0.00001 16 2 O 1S -0.01319 -0.17380 -0.08127 0.07671 17 2S -0.08029 -0.35291 -0.27367 0.23218 18 2PX -0.05978 0.00491 -0.02386 0.01745 19 2PY 0.00515 -0.00234 -0.00333 -0.01466 20 2PZ 0.00001 -0.00001 0.00000 0.00000 21 3S 0.37463 2.78151 1.52129 -1.39728 22 3PX -0.24297 -0.85919 -0.62535 0.54379 23 3PY 0.08109 0.06059 0.03948 0.15565 24 3PZ 0.00001 0.00008 0.00005 -0.00003 25 4XX 0.17158 -0.21199 0.08455 -0.04064 26 4YY -0.06439 -0.61278 -0.26914 0.27761 27 4ZZ -0.07830 -0.64580 -0.37316 0.32879 28 4XY -0.03225 -0.00567 0.01795 -0.05236 29 4XZ -0.00002 -0.00003 -0.00003 0.00003 30 4YZ 0.00001 0.00002 0.00002 0.00000 31 3 C 1S -0.33382 -0.15429 0.16012 -0.33113 32 2S 1.79450 0.83171 -0.90081 1.52543 33 2PX -0.01445 0.08316 0.04689 0.01352 34 2PY -0.00607 0.00271 -0.07843 0.09258 35 2PZ 0.00000 0.00001 0.00001 0.00001 36 3S 1.54452 0.54586 -1.03557 3.79112 37 3PX 0.18985 0.01411 -0.03680 -0.14655 38 3PY -0.03053 0.24334 0.20788 -0.65523 39 3PZ -0.00003 -0.00008 -0.00010 -0.00001 40 4XX -1.10636 -0.63162 0.63068 -1.37204 41 4YY -1.19771 -0.50622 0.71525 -1.27424 42 4ZZ -1.31107 -0.59147 0.59601 -1.12846 43 4XY -0.00384 -0.15594 -0.16151 0.03408 44 4XZ 0.00001 -0.00001 -0.00001 -0.00002 45 4YZ 0.00001 -0.00001 0.00000 0.00000 46 4 H 1S 0.10936 0.03944 -0.01698 -0.05111 47 2S -0.37370 -0.20468 0.13671 -0.35894 48 5 C 1S -0.27840 0.23694 0.19254 0.31095 49 2S 1.63004 -1.24389 -0.92395 -1.48438 50 2PX 0.02002 0.05990 0.00673 0.06726 51 2PY 0.02403 0.03080 -0.05158 -0.02669 52 2PZ 0.00000 -0.00001 -0.00001 0.00002 53 3S 0.90547 -0.99203 -1.46516 -3.35664 54 3PX -0.12392 -0.13400 -0.05191 -0.43033 55 3PY 0.03249 -0.10562 0.30316 0.27019 56 3PZ 0.00004 0.00015 0.00010 -0.00011 57 4XX -0.95278 0.95258 0.59489 1.28049 58 4YY -1.04607 0.74890 0.85504 1.21324 59 4ZZ -1.12213 0.93130 0.69258 1.05640 60 4XY 0.06318 0.09106 -0.00327 0.04756 61 4XZ 0.00002 0.00000 -0.00001 0.00002 62 4YZ 0.00000 0.00002 -0.00001 0.00000 63 6 H 1S 0.10935 0.03943 -0.01700 -0.05109 64 2S -0.37372 -0.20473 0.13663 -0.35893 65 7 H 1S 0.11622 -0.07280 -0.00562 0.04260 66 2S -0.29804 0.24809 0.20744 0.35515 67 8 H 1S 0.11623 -0.07276 -0.00559 0.04260 68 2S -0.29802 0.24821 0.20752 0.35510 69 9 N 1S 0.13145 -0.00629 0.13409 0.05006 70 2S -0.07371 0.11537 -0.16977 0.02564 71 2PX 0.01404 0.14129 0.02001 -0.07086 72 2PY 0.18563 0.12651 0.21813 -0.06841 73 2PZ 0.00000 0.00000 0.00000 0.00000 74 3S -1.60769 -0.04927 -1.76870 -1.07979 75 3PX -0.03583 0.19767 0.30803 -0.21664 76 3PY -0.33406 -0.09624 -0.29075 -0.24715 77 3PZ 0.00001 -0.00001 0.00000 0.00001 78 4XX 0.47734 -0.12988 0.71149 0.10089 79 4YY 0.47302 0.09552 0.54566 0.05112 80 4ZZ 0.41704 -0.02589 0.33662 0.17871 81 4XY 0.02186 0.17382 0.06672 -0.12806 82 4XZ -0.00001 0.00000 -0.00001 0.00000 83 4YZ 0.00001 -0.00001 0.00000 0.00000 84 10 C 1S -0.10714 0.31157 -0.31556 -0.19132 85 2S 0.70280 -1.54312 1.78516 0.77752 86 2PX -0.04265 0.05756 -0.07465 -0.00510 87 2PY 0.05175 -0.00420 -0.03332 -0.03178 88 2PZ 0.00000 0.00001 0.00001 0.00001 89 3S 0.44871 -1.52728 2.41739 2.20953 90 3PX 0.07161 -0.15370 0.06522 0.20089 91 3PY -0.09599 -0.15146 0.07142 0.53600 92 3PZ -0.00006 -0.00011 -0.00007 -0.00002 93 4XX -0.55873 1.14589 -1.34935 -0.63135 94 4YY -0.28922 1.03793 -1.31689 -0.78110 95 4ZZ -0.43097 1.19961 -1.15450 -0.64026 96 4XY -0.00959 -0.07712 0.05755 0.05476 97 4XZ 0.00000 0.00001 0.00001 -0.00001 98 4YZ -0.00002 0.00001 0.00001 0.00001 99 11 H 1S 0.03837 -0.07897 0.01329 -0.03937 100 2S -0.10781 0.29229 -0.39631 -0.19436 101 12 H 1S 0.03839 -0.07895 0.01331 -0.03939 102 2S -0.10776 0.29239 -0.39627 -0.19435 103 13 H 1S -0.02219 -0.03295 -0.06023 0.00544 104 2S 0.01613 -0.06795 0.02147 0.00614 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.05235 2 2S -0.07254 0.35999 3 2PX 0.02088 -0.04583 0.36246 4 2PY -0.00012 -0.00323 0.01436 0.43868 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.33969 6 3S -0.11563 0.21000 -0.06372 0.04190 0.00001 7 3PX 0.02787 -0.04319 0.05574 0.03745 0.00001 8 3PY -0.04277 0.07641 0.01410 0.06536 0.00000 9 3PZ 0.00000 0.00001 0.00001 0.00000 0.18898 10 4XX -0.01426 -0.00670 0.02343 0.00274 0.00000 11 4YY -0.01548 -0.00648 -0.01512 0.00142 0.00000 12 4ZZ -0.00984 -0.01984 -0.00294 0.00422 0.00000 13 4XY -0.00032 0.00196 -0.00433 -0.01780 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00725 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01414 16 2 O 1S 0.00835 -0.00992 -0.03998 0.00399 0.00000 17 2S -0.01264 0.01382 0.09605 -0.01020 -0.00001 18 2PX 0.08059 -0.16872 -0.35681 0.01179 0.00002 19 2PY -0.00367 0.00891 0.02465 0.00534 -0.00002 20 2PZ -0.00001 0.00001 0.00003 -0.00001 0.10627 21 3S -0.01321 -0.00207 0.05148 -0.02956 0.00000 22 3PX 0.04957 -0.09559 -0.19935 0.02677 0.00001 23 3PY -0.00046 0.00449 0.02780 -0.00491 -0.00001 24 3PZ -0.00001 0.00001 0.00002 0.00000 0.04500 25 4XX -0.00829 0.01441 0.01154 -0.00247 0.00000 26 4YY 0.00385 -0.00624 -0.00193 0.00110 0.00000 27 4ZZ 0.00391 -0.00538 -0.00327 0.00019 0.00000 28 4XY 0.00346 -0.00788 -0.01422 -0.01049 0.00000 29 4XZ 0.00000 0.00000 -0.00001 0.00000 -0.01163 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00365 31 3 C 1S 0.01217 -0.02310 0.02506 -0.05446 0.00000 32 2S -0.02432 0.04057 -0.04608 0.10135 0.00000 33 2PX -0.03884 0.08174 -0.05511 0.16395 0.00001 34 2PY 0.06266 -0.13139 0.11431 -0.24257 -0.00001 35 2PZ 0.00000 -0.00001 0.00001 -0.00001 0.03595 36 3S 0.01510 -0.01737 -0.07260 0.17774 0.00002 37 3PX -0.00564 0.01367 -0.00684 0.09186 -0.00001 38 3PY 0.00867 -0.02993 0.06050 -0.13973 -0.00001 39 3PZ 0.00000 0.00000 0.00000 -0.00001 0.03741 40 4XX -0.00037 -0.00048 0.00623 0.00074 0.00000 41 4YY -0.00448 0.00828 -0.00702 0.00106 0.00000 42 4ZZ 0.00231 -0.00556 0.00411 -0.00783 0.00000 43 4XY 0.00562 -0.01145 0.00301 -0.01152 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00435 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00941 46 4 H 1S 0.00793 -0.02088 0.01091 -0.03152 -0.00546 47 2S 0.01178 -0.02398 0.01510 -0.05512 -0.04192 48 5 C 1S -0.00501 0.01190 -0.01165 0.00054 0.00000 49 2S 0.01103 -0.02596 0.02536 -0.00515 0.00000 50 2PX 0.01388 -0.03689 0.02266 -0.02973 0.00000 51 2PY -0.01190 0.03220 -0.02928 -0.01366 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00196 53 3S 0.01447 -0.04397 0.08379 0.00410 -0.00001 54 3PX 0.00798 -0.02080 0.02635 -0.04021 -0.00002 55 3PY -0.00565 0.01989 -0.01860 -0.01217 0.00000 56 3PZ 0.00000 0.00000 0.00001 0.00000 -0.00655 57 4XX -0.00146 0.00331 -0.00484 0.00549 0.00000 58 4YY 0.00129 -0.00299 0.00354 -0.00460 0.00000 59 4ZZ -0.00048 0.00134 0.00003 0.00085 0.00000 60 4XY 0.00100 -0.00245 0.00432 -0.00562 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00272 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00076 63 6 H 1S 0.00793 -0.02088 0.01091 -0.03152 0.00545 64 2S 0.01178 -0.02398 0.01509 -0.05512 0.04192 65 7 H 1S -0.00440 0.01232 -0.00931 0.01316 -0.00207 66 2S -0.00827 0.02041 -0.02115 0.01253 -0.00594 67 8 H 1S -0.00439 0.01231 -0.00931 0.01315 0.00207 68 2S -0.00827 0.02040 -0.02113 0.01252 0.00593 69 9 N 1S 0.01667 -0.02818 0.02336 0.05905 0.00000 70 2S -0.03069 0.05044 -0.04759 -0.12654 0.00000 71 2PX -0.05204 0.11340 -0.03845 -0.18914 0.00000 72 2PY -0.08472 0.18989 -0.20059 -0.23947 -0.00001 73 2PZ 0.00000 0.00000 0.00001 -0.00001 0.33961 74 3S -0.02128 0.02384 0.02898 -0.06817 0.00000 75 3PX -0.02194 0.04319 0.00372 -0.06150 0.00000 76 3PY -0.04268 0.09655 -0.08953 -0.11997 0.00000 77 3PZ 0.00000 0.00000 0.00000 -0.00001 0.21948 78 4XX 0.00272 -0.00729 0.01080 0.00311 0.00000 79 4YY -0.00727 0.01606 -0.01733 -0.00792 0.00000 80 4ZZ 0.00370 -0.00703 0.00518 0.00649 0.00000 81 4XY -0.00545 0.01137 0.00092 -0.01056 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00424 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.02510 84 10 C 1S -0.00618 0.01301 -0.00778 -0.00173 0.00000 85 2S 0.01173 -0.02969 0.02264 0.00096 0.00000 86 2PX 0.01958 -0.04928 0.00727 0.04893 0.00000 87 2PY 0.00967 -0.02670 0.02137 -0.04001 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 -0.04533 89 3S 0.02680 -0.04781 0.03382 0.00576 0.00001 90 3PX 0.01740 -0.03617 0.01722 0.04686 0.00001 91 3PY 0.00996 -0.01631 -0.00398 -0.03123 0.00001 92 3PZ 0.00000 0.00000 0.00000 0.00000 0.01176 93 4XX -0.00186 0.00422 -0.00818 -0.00421 0.00000 94 4YY 0.00102 -0.00258 0.00400 0.00214 0.00000 95 4ZZ -0.00137 0.00288 0.00046 -0.00269 0.00000 96 4XY -0.00280 0.00716 -0.00848 -0.00726 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.01796 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00200 99 11 H 1S -0.00672 0.01728 -0.00936 -0.01244 0.05322 100 2S -0.00871 0.02268 -0.01871 -0.01162 0.09054 101 12 H 1S -0.00672 0.01727 -0.00936 -0.01244 -0.05322 102 2S -0.00871 0.02267 -0.01871 -0.01161 -0.09054 103 13 H 1S 0.01132 -0.02606 -0.04028 -0.01327 0.00000 104 2S 0.00834 -0.01680 -0.03945 -0.02371 -0.00001 6 7 8 9 10 6 3S 0.17000 7 3PX -0.02725 0.04682 8 3PY 0.03281 -0.01200 0.06520 9 3PZ 0.00001 0.00001 0.00000 0.10611 10 4XX -0.00982 -0.00292 0.00426 0.00000 0.00436 11 4YY -0.00060 0.00671 -0.00731 0.00000 -0.00296 12 4ZZ -0.00849 0.00209 -0.00382 0.00000 -0.00019 13 4XY -0.00575 -0.00224 0.00398 0.00000 -0.00021 14 4XZ 0.00000 0.00000 0.00000 -0.00371 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00839 0.00000 16 2 O 1S 0.00572 0.01332 0.01724 0.00000 -0.01107 17 2S -0.02731 -0.03905 -0.03551 0.00000 0.02418 18 2PX -0.05217 -0.01999 -0.10176 -0.00001 -0.02436 19 2PY -0.06989 -0.00178 0.08881 -0.00001 -0.00190 20 2PZ 0.00002 0.00000 0.00002 0.06257 0.00000 21 3S -0.02836 -0.07605 -0.04626 0.00000 0.03163 22 3PX -0.01798 -0.00016 -0.07110 0.00000 -0.01556 23 3PY -0.04078 0.00065 0.05114 -0.00001 -0.00052 24 3PZ 0.00002 0.00000 0.00001 0.02745 0.00000 25 4XX 0.00799 0.00055 0.00314 0.00000 0.00042 26 4YY -0.00901 0.00115 0.00245 0.00000 -0.00054 27 4ZZ -0.00104 0.00202 -0.00257 0.00000 -0.00067 28 4XY -0.00341 -0.00261 -0.00796 0.00000 -0.00055 29 4XZ 0.00000 0.00000 0.00000 -0.00658 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00211 0.00000 31 3 C 1S -0.00036 -0.00717 0.00907 0.00000 0.00153 32 2S 0.02206 0.00529 -0.00139 0.00000 -0.00369 33 2PX 0.07665 0.01709 0.02723 0.00000 -0.01462 34 2PY -0.13264 0.00002 -0.03650 0.00000 0.00602 35 2PZ 0.00000 0.00000 0.00000 0.00223 0.00000 36 3S 0.01803 0.04648 -0.04868 0.00000 -0.01265 37 3PX 0.01514 0.01953 0.00558 -0.00001 -0.00646 38 3PY -0.05403 -0.01762 0.00190 0.00000 0.00612 39 3PZ 0.00000 0.00000 0.00000 0.01268 0.00000 40 4XX -0.00054 0.00142 0.00087 0.00000 0.00060 41 4YY 0.00524 -0.00233 0.00158 0.00000 -0.00036 42 4ZZ -0.00498 0.00083 -0.00227 0.00000 -0.00007 43 4XY -0.00981 0.00018 -0.00469 0.00000 0.00054 44 4XZ 0.00000 0.00000 0.00000 0.00195 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00615 0.00000 46 4 H 1S -0.02891 0.00260 -0.01208 -0.01255 -0.00136 47 2S -0.02945 -0.00389 -0.00814 -0.03164 0.00038 48 5 C 1S 0.01228 -0.00969 0.00570 0.00000 -0.00209 49 2S -0.02705 0.01629 -0.01615 0.00000 0.00451 50 2PX -0.04735 -0.01207 -0.02129 0.00000 0.01161 51 2PY 0.03979 -0.01655 0.04212 0.00000 0.00005 52 2PZ 0.00000 0.00000 0.00000 -0.00319 0.00000 53 3S -0.05197 0.04183 -0.01711 0.00000 0.00439 54 3PX -0.03046 -0.00909 -0.00539 -0.00001 0.00651 55 3PY 0.01991 -0.01993 0.02906 0.00000 0.00233 56 3PZ -0.00001 0.00000 0.00000 -0.00388 0.00000 57 4XX 0.00296 -0.00078 0.00093 0.00000 -0.00014 58 4YY -0.00393 0.00010 -0.00139 0.00000 0.00030 59 4ZZ 0.00232 0.00081 0.00136 0.00000 -0.00040 60 4XY -0.00185 0.00104 -0.00272 0.00000 -0.00011 61 4XZ 0.00000 0.00000 0.00000 0.00113 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00046 0.00000 63 6 H 1S -0.02891 0.00261 -0.01208 0.01255 -0.00136 64 2S -0.02946 -0.00389 -0.00815 0.03164 0.00038 65 7 H 1S 0.01595 0.00491 0.01267 -0.00105 -0.00192 66 2S 0.02243 -0.00447 0.01689 -0.00220 -0.00212 67 8 H 1S 0.01595 0.00491 0.01266 0.00105 -0.00192 68 2S 0.02242 -0.00446 0.01688 0.00219 -0.00212 69 9 N 1S 0.01781 -0.02695 0.00319 0.00000 0.00382 70 2S -0.04498 0.05327 -0.00514 0.00000 -0.00826 71 2PX 0.10777 0.01770 -0.08453 0.00000 -0.02762 72 2PY 0.09777 -0.15235 0.05806 0.00000 0.00351 73 2PZ -0.00001 0.00001 0.00000 0.18994 0.00000 74 3S -0.08325 0.12083 0.00028 0.00000 -0.01366 75 3PX 0.03735 0.01168 -0.02772 0.00000 -0.00957 76 3PY 0.04190 -0.09122 0.05439 0.00000 0.00620 77 3PZ -0.00001 0.00001 0.00000 0.12361 0.00000 78 4XX -0.00592 0.00080 0.00119 0.00000 0.00147 79 4YY 0.01249 -0.01207 0.00390 0.00000 0.00001 80 4ZZ -0.00090 0.00154 -0.00239 0.00000 -0.00001 81 4XY 0.00879 0.00144 -0.00233 0.00000 -0.00146 82 4XZ 0.00000 0.00000 0.00000 0.00261 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.01398 0.00000 84 10 C 1S 0.02711 -0.00469 -0.00667 0.00000 -0.00445 85 2S -0.04678 -0.00278 0.01289 0.00000 0.00956 86 2PX -0.09707 -0.01946 0.06304 0.00000 0.02143 87 2PY -0.04403 -0.00043 -0.04274 0.00000 0.00237 88 2PZ 0.00000 0.00000 0.00000 -0.03386 0.00000 89 3S -0.04710 -0.02090 0.01609 0.00001 0.01325 90 3PX -0.04106 -0.00385 0.02277 0.00001 0.00959 91 3PY -0.02115 -0.00662 -0.01891 0.00000 0.00067 92 3PZ 0.00000 0.00000 0.00000 0.00283 0.00000 93 4XX -0.00162 -0.00248 0.00456 0.00000 0.00042 94 4YY -0.00101 0.00289 -0.00373 0.00000 -0.00023 95 4ZZ 0.00527 -0.00022 -0.00118 0.00000 -0.00073 96 4XY 0.00702 -0.00590 -0.00012 0.00000 -0.00027 97 4XZ 0.00000 0.00000 0.00000 0.01038 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00141 0.00000 99 11 H 1S 0.02651 -0.00233 -0.00078 0.03420 -0.00306 100 2S 0.03349 -0.00136 -0.00436 0.05453 -0.00505 101 12 H 1S 0.02650 -0.00234 -0.00079 -0.03420 -0.00306 102 2S 0.03349 -0.00136 -0.00437 -0.05454 -0.00505 103 13 H 1S -0.05333 -0.01199 0.01346 0.00000 -0.00192 104 2S -0.02290 0.00201 0.00197 -0.00001 -0.00659 11 12 13 14 15 11 4YY 0.00360 12 4ZZ 0.00080 0.00142 13 4XY -0.00018 -0.00028 0.00271 14 4XZ 0.00000 0.00000 0.00000 0.00240 15 4YZ 0.00000 0.00000 0.00000 0.00094 0.00132 16 2 O 1S 0.00569 0.00280 0.00194 0.00000 0.00000 17 2S -0.01232 -0.00602 -0.00454 0.00000 0.00000 18 2PX 0.02678 0.01444 -0.00100 0.00000 0.00000 19 2PY -0.00134 -0.00109 0.02763 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.03888 0.00794 21 3S -0.01927 -0.00537 -0.00840 -0.00001 0.00000 22 3PX 0.01793 0.00844 -0.00471 0.00000 0.00000 23 3PY -0.00156 -0.00077 0.01575 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.02956 0.00742 25 4XX -0.00070 -0.00094 -0.00018 0.00000 0.00000 26 4YY 0.00074 0.00030 0.00196 0.00000 0.00000 27 4ZZ 0.00067 0.00042 -0.00039 0.00000 0.00000 28 4XY 0.00087 0.00046 -0.00009 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00072 0.00020 30 4YZ 0.00000 0.00000 0.00000 0.00179 0.00047 31 3 C 1S -0.00592 0.00071 0.00598 0.00000 0.00000 32 2S 0.00935 -0.00213 -0.01113 0.00000 0.00000 33 2PX 0.01067 -0.00080 -0.00012 0.00000 0.00000 34 2PY -0.00224 0.00315 0.01386 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00459 0.01212 36 3S 0.02221 0.00253 -0.01996 0.00000 0.00000 37 3PX 0.00681 0.00056 -0.00024 0.00000 0.00000 38 3PY -0.00618 -0.00076 0.00948 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00508 0.00392 40 4XX -0.00049 -0.00004 -0.00011 0.00000 0.00000 41 4YY -0.00002 -0.00035 0.00019 0.00000 0.00000 42 4ZZ 0.00029 0.00019 0.00041 0.00000 0.00000 43 4XY 0.00004 0.00035 0.00021 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00006 0.00028 45 4YZ 0.00000 0.00000 0.00000 0.00020 0.00119 46 4 H 1S 0.00413 0.00025 0.00105 -0.00144 0.00777 47 2S 0.00046 0.00043 0.00380 0.00240 0.00940 48 5 C 1S -0.00001 -0.00014 0.00136 0.00000 0.00000 49 2S -0.00022 0.00026 -0.00291 0.00000 0.00000 50 2PX -0.00477 -0.00119 -0.00770 0.00000 0.00000 51 2PY -0.00449 0.00002 0.00097 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 -0.00093 -0.00062 53 3S 0.00236 0.00030 -0.00097 0.00000 0.00000 54 3PX -0.00416 -0.00068 -0.00081 0.00000 0.00000 55 3PY -0.00558 -0.00025 0.00169 0.00000 0.00000 56 3PZ 0.00000 0.00000 0.00000 -0.00056 -0.00074 57 4XX 0.00019 -0.00011 -0.00056 0.00000 0.00000 58 4YY -0.00014 0.00001 0.00033 0.00000 0.00000 59 4ZZ 0.00011 0.00007 0.00025 0.00000 0.00000 60 4XY 0.00030 0.00002 -0.00022 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 -0.00021 0.00024 62 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00008 63 6 H 1S 0.00413 0.00025 0.00105 0.00144 -0.00777 64 2S 0.00046 0.00043 0.00380 -0.00240 -0.00940 65 7 H 1S 0.00029 0.00040 0.00149 -0.00006 -0.00078 66 2S -0.00057 0.00013 0.00191 0.00089 -0.00066 67 8 H 1S 0.00029 0.00040 0.00149 0.00006 0.00078 68 2S -0.00057 0.00013 0.00191 -0.00088 0.00067 69 9 N 1S -0.00871 0.00319 -0.00781 0.00000 0.00000 70 2S 0.01621 -0.00609 0.01456 0.00000 0.00000 71 2PX 0.01956 -0.00489 -0.00129 0.00000 0.00000 72 2PY -0.02121 -0.00982 0.01757 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 -0.02192 -0.02205 74 3S 0.02700 -0.00535 0.01748 0.00000 0.00000 75 3PX 0.00708 -0.00209 -0.00050 0.00000 0.00000 76 3PY -0.01662 -0.00509 0.01193 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00000 -0.01633 -0.01531 78 4XX -0.00098 0.00022 -0.00019 0.00000 0.00000 79 4YY -0.00154 -0.00062 0.00032 0.00000 0.00000 80 4ZZ 0.00010 0.00049 -0.00082 0.00000 0.00000 81 4XY 0.00089 -0.00056 0.00003 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00014 -0.00008 83 4YZ 0.00000 0.00000 0.00000 -0.00138 -0.00146 84 10 C 1S 0.00317 -0.00046 -0.00119 0.00000 0.00000 85 2S -0.00688 0.00018 0.00277 0.00000 0.00000 86 2PX -0.01326 -0.00056 0.00809 0.00000 0.00000 87 2PY 0.00168 -0.00101 0.00086 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 -0.00100 0.00004 89 3S -0.01221 0.00146 0.00108 0.00000 0.00000 90 3PX -0.00579 0.00089 0.00071 0.00000 0.00000 91 3PY 0.00027 -0.00001 0.00163 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.00000 -0.00305 -0.00209 93 4XX -0.00036 -0.00033 0.00110 0.00000 0.00000 94 4YY 0.00060 0.00009 -0.00060 0.00000 0.00000 95 4ZZ 0.00018 0.00003 -0.00032 0.00000 0.00000 96 4XY -0.00061 -0.00024 -0.00014 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 -0.00106 -0.00103 98 4YZ 0.00000 0.00000 0.00000 0.00003 -0.00002 99 11 H 1S -0.00003 0.00013 -0.00121 -0.00165 -0.00207 100 2S 0.00188 0.00001 -0.00159 -0.00503 -0.00495 101 12 H 1S -0.00003 0.00013 -0.00121 0.00165 0.00207 102 2S 0.00188 0.00001 -0.00159 0.00503 0.00495 103 13 H 1S 0.00311 0.00097 0.01378 0.00000 0.00000 104 2S 0.00543 0.00145 0.00786 0.00000 0.00000 16 17 18 19 20 16 2 O 1S 2.07444 17 2S -0.17777 0.50738 18 2PX -0.02359 0.05141 0.58518 19 2PY 0.03545 -0.07215 -0.06764 0.64627 20 2PZ 0.00001 -0.00002 0.00000 -0.00005 0.79945 21 3S -0.23344 0.57413 0.10071 -0.21396 -0.00008 22 3PX -0.02123 0.04320 0.34852 -0.10297 -0.00001 23 3PY 0.02309 -0.05113 -0.05914 0.37023 -0.00006 24 3PZ 0.00001 -0.00002 0.00000 -0.00006 0.58262 25 4XX -0.01666 0.00056 -0.02206 -0.00395 0.00000 26 4YY -0.01768 0.00280 0.00970 0.04811 0.00000 27 4ZZ -0.01229 -0.00906 0.00560 -0.00905 0.00002 28 4XY -0.00598 0.01345 0.02721 -0.01220 0.00000 29 4XZ 0.00000 0.00000 0.00001 0.00000 -0.02153 30 4YZ 0.00000 0.00000 0.00000 0.00001 0.03605 31 3 C 1S -0.00178 0.00405 -0.02021 0.01655 0.00000 32 2S 0.00405 -0.00872 0.03677 -0.03207 0.00000 33 2PX 0.00743 -0.02000 0.06255 -0.05661 0.00000 34 2PY -0.00348 0.01246 -0.06761 0.03394 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00001 -0.03398 36 3S -0.00431 0.00470 0.16347 -0.12884 -0.00003 37 3PX 0.00135 -0.00190 0.03385 -0.00630 0.00000 38 3PY 0.00198 -0.00084 -0.08317 0.05453 0.00002 39 3PZ 0.00000 0.00000 0.00000 0.00001 -0.05757 40 4XX -0.00059 0.00152 -0.00694 0.00395 0.00000 41 4YY -0.00028 0.00003 0.00252 -0.00145 0.00000 42 4ZZ -0.00012 0.00072 -0.00038 -0.00125 0.00000 43 4XY 0.00013 -0.00004 0.00184 -0.00013 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00213 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00184 46 4 H 1S 0.00069 -0.00070 0.00403 -0.01187 -0.01749 47 2S -0.00118 0.00334 -0.00572 0.00013 0.02666 48 5 C 1S 0.00008 -0.00167 0.00771 -0.00624 0.00000 49 2S -0.00142 0.00519 -0.01558 0.00709 0.00000 50 2PX -0.00433 0.01061 -0.03888 0.02991 0.00001 51 2PY -0.00161 0.00416 -0.00643 0.01121 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00225 53 3S 0.00734 -0.00904 -0.06043 0.07740 0.00001 54 3PX 0.00069 -0.00025 -0.04193 0.04581 0.00002 55 3PY -0.00402 0.00849 -0.01145 0.01010 -0.00001 56 3PZ 0.00000 0.00000 -0.00001 0.00001 -0.00649 57 4XX 0.00005 -0.00026 0.00311 -0.00110 0.00000 58 4YY -0.00008 0.00021 -0.00268 0.00073 0.00000 59 4ZZ -0.00004 0.00023 0.00066 -0.00141 0.00000 60 4XY 0.00017 0.00005 -0.00225 0.00254 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00203 62 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00087 63 6 H 1S 0.00069 -0.00070 0.00404 -0.01188 0.01748 64 2S -0.00118 0.00334 -0.00571 0.00013 -0.02668 65 7 H 1S 0.00036 -0.00059 0.00797 -0.00676 0.00431 66 2S -0.00024 -0.00020 0.01230 -0.01239 0.01452 67 8 H 1S 0.00036 -0.00059 0.00797 -0.00676 -0.00431 68 2S -0.00024 -0.00019 0.01229 -0.01238 -0.01451 69 9 N 1S -0.00622 0.01221 -0.01595 -0.01375 0.00000 70 2S 0.01040 -0.02029 0.03835 0.02036 -0.00001 71 2PX 0.02001 -0.04271 0.05141 0.03025 -0.00001 72 2PY -0.00418 -0.00328 -0.00277 0.02054 0.00000 73 2PZ 0.00000 0.00001 0.00000 0.00002 -0.16001 74 3S 0.03937 -0.07683 -0.00684 0.14611 -0.00001 75 3PX 0.00948 -0.01803 -0.00122 0.03973 0.00000 76 3PY 0.00204 -0.01180 -0.04257 0.05060 0.00001 77 3PZ 0.00000 0.00001 0.00000 0.00002 -0.14836 78 4XX -0.00247 0.00531 -0.00879 -0.00257 0.00000 79 4YY -0.00050 -0.00024 0.00275 -0.00385 0.00000 80 4ZZ -0.00065 0.00162 0.00138 -0.00278 0.00000 81 4XY 0.00066 -0.00135 -0.00346 0.00301 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00387 83 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00742 84 10 C 1S 0.00239 -0.00582 0.01319 0.00152 0.00000 85 2S -0.00557 0.01252 -0.03419 -0.00148 0.00001 86 2PX -0.01441 0.02982 -0.05308 -0.01382 0.00001 87 2PY 0.00135 -0.00403 -0.00752 0.00755 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.01462 89 3S -0.01326 0.02556 -0.04652 -0.02259 0.00000 90 3PX -0.00793 0.01588 -0.02323 -0.02143 0.00000 91 3PY -0.00106 0.00021 0.01195 -0.00835 -0.00001 92 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02009 93 4XX -0.00037 0.00055 0.00227 -0.00066 0.00000 94 4YY 0.00024 -0.00018 0.00010 -0.00016 0.00000 95 4ZZ 0.00035 -0.00045 0.00005 0.00071 0.00000 96 4XY -0.00004 -0.00060 0.00261 0.00078 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00957 98 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00021 99 11 H 1S 0.00150 -0.00303 0.00651 0.00227 -0.02613 100 2S 0.00283 -0.00612 0.01894 0.00223 -0.05751 101 12 H 1S 0.00150 -0.00303 0.00651 0.00227 0.02613 102 2S 0.00283 -0.00613 0.01894 0.00221 0.05751 103 13 H 1S -0.03270 0.07576 0.09661 0.30876 0.00008 104 2S 0.01480 -0.03629 0.05529 0.16109 0.00005 21 22 23 24 25 21 3S 0.71608 22 3PX 0.07389 0.21878 23 3PY -0.13441 -0.07117 0.21342 24 3PZ -0.00005 -0.00001 -0.00006 0.42786 25 4XX -0.00114 -0.01197 -0.00161 0.00000 0.00133 26 4YY -0.00787 0.00168 0.02700 0.00000 -0.00070 27 4ZZ -0.00839 0.00430 -0.00509 0.00001 -0.00009 28 4XY 0.01930 0.01667 -0.00785 0.00000 -0.00087 29 4XZ 0.00000 0.00001 0.00000 -0.01482 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02640 0.00000 31 3 C 1S 0.00750 -0.01645 0.01079 0.00000 0.00006 32 2S -0.01286 0.02932 -0.02332 0.00000 -0.00010 33 2PX -0.04063 0.05424 -0.04352 0.00000 0.00159 34 2PY 0.01542 -0.05954 0.02384 0.00000 0.00017 35 2PZ 0.00000 0.00000 0.00000 -0.02550 0.00000 36 3S -0.01193 0.12899 -0.08228 -0.00002 -0.00346 37 3PX -0.02275 0.02877 -0.00896 0.00000 -0.00003 38 3PY 0.00518 -0.06787 0.03484 0.00002 0.00161 39 3PZ 0.00000 0.00000 0.00001 -0.04494 0.00000 40 4XX -0.00010 -0.00393 0.00275 0.00000 0.00017 41 4YY 0.00140 0.00131 -0.00116 0.00000 0.00009 42 4ZZ 0.00044 -0.00044 -0.00071 0.00000 0.00000 43 4XY 0.00141 0.00009 0.00029 0.00000 -0.00036 44 4XZ 0.00000 0.00000 0.00000 0.00125 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00025 0.00000 46 4 H 1S -0.00148 0.00034 -0.00866 -0.01063 0.00004 47 2S 0.00759 -0.00874 -0.00039 0.02558 -0.00004 48 5 C 1S 0.00557 0.00301 -0.00468 0.00000 0.00011 49 2S -0.00381 -0.00728 0.00716 0.00000 -0.00043 50 2PX 0.02865 -0.03248 0.02372 0.00000 -0.00172 51 2PY 0.01460 -0.00560 0.00593 0.00001 0.00114 52 2PZ 0.00000 0.00000 0.00000 0.00171 0.00000 53 3S -0.05526 -0.03405 0.04961 0.00000 0.00046 54 3PX 0.00391 -0.03456 0.03046 0.00001 -0.00039 55 3PY 0.02479 -0.01208 0.00546 0.00000 0.00046 56 3PZ 0.00000 -0.00001 0.00000 -0.00438 0.00000 57 4XX 0.00045 0.00211 -0.00082 0.00000 -0.00006 58 4YY 0.00039 -0.00214 0.00053 0.00000 0.00000 59 4ZZ -0.00066 0.00099 -0.00099 0.00000 0.00012 60 4XY -0.00200 -0.00129 0.00179 0.00000 0.00009 61 4XZ 0.00000 0.00000 0.00000 -0.00169 0.00000 62 4YZ 0.00000 0.00000 0.00000 -0.00071 0.00000 63 6 H 1S -0.00147 0.00034 -0.00866 0.01063 0.00004 64 2S 0.00761 -0.00874 -0.00038 -0.02560 -0.00004 65 7 H 1S -0.00519 0.00803 -0.00534 0.00317 0.00052 66 2S 0.00373 0.00864 -0.00932 0.01106 0.00044 67 8 H 1S -0.00519 0.00803 -0.00534 -0.00317 0.00052 68 2S 0.00372 0.00864 -0.00931 -0.01104 0.00044 69 9 N 1S 0.03667 -0.01311 -0.00607 0.00000 -0.00093 70 2S -0.06383 0.02967 0.00808 -0.00001 0.00140 71 2PX -0.12658 0.04584 0.02206 -0.00001 0.00541 72 2PY 0.10415 -0.04891 0.00976 0.00001 0.00170 73 2PZ 0.00004 0.00000 0.00003 -0.15329 0.00000 74 3S -0.20553 0.00927 0.08148 -0.00001 0.00242 75 3PX -0.06019 0.00413 0.02535 0.00000 0.00248 76 3PY 0.05041 -0.05917 0.02866 0.00001 0.00108 77 3PZ 0.00003 0.00000 0.00002 -0.13253 0.00000 78 4XX 0.00737 -0.00524 -0.00123 0.00000 0.00006 79 4YY 0.00871 -0.00093 -0.00246 0.00000 0.00010 80 4ZZ 0.00092 0.00178 -0.00146 0.00000 -0.00013 81 4XY -0.00728 -0.00088 0.00207 0.00000 0.00067 82 4XZ 0.00000 0.00000 0.00000 0.00244 0.00000 83 4YZ 0.00000 0.00000 0.00000 -0.00804 0.00000 84 10 C 1S -0.01155 0.01019 0.00132 0.00000 0.00016 85 2S 0.03294 -0.02798 -0.00157 0.00000 -0.00072 86 2PX 0.09798 -0.04929 -0.01053 0.00001 -0.00305 87 2PY -0.00446 -0.01056 0.00716 0.00000 -0.00116 88 2PZ -0.00001 0.00000 0.00000 0.01543 0.00000 89 3S 0.06856 -0.03876 -0.01281 0.00000 -0.00109 90 3PX 0.04522 -0.01783 -0.01295 0.00000 -0.00149 91 3PY 0.00897 0.00285 -0.00441 -0.00001 -0.00104 92 3PZ 0.00000 0.00000 0.00000 -0.01609 0.00000 93 4XX 0.00451 0.00012 -0.00087 0.00000 -0.00011 94 4YY -0.00313 0.00108 0.00020 0.00000 0.00001 95 4ZZ -0.00254 0.00057 0.00054 0.00000 0.00022 96 4XY 0.00240 0.00029 0.00055 0.00000 0.00003 97 4XZ 0.00000 0.00000 0.00000 -0.00892 0.00000 98 4YZ 0.00000 0.00000 0.00000 -0.00036 0.00000 99 11 H 1S -0.00986 0.00574 0.00112 -0.02480 0.00086 100 2S -0.01643 0.01458 0.00111 -0.05191 0.00072 101 12 H 1S -0.00987 0.00573 0.00111 0.02480 0.00086 102 2S -0.01645 0.01458 0.00109 0.05191 0.00072 103 13 H 1S 0.02301 0.02756 0.17093 0.00005 -0.00619 104 2S -0.07646 0.01721 0.09059 0.00003 -0.00332 26 27 28 29 30 26 4YY 0.00435 27 4ZZ -0.00049 0.00056 28 4XY -0.00011 0.00018 0.00188 29 4XZ 0.00000 0.00000 0.00000 0.00082 30 4YZ 0.00000 0.00000 0.00000 -0.00094 0.00164 31 3 C 1S 0.00055 -0.00078 0.00021 0.00000 0.00000 32 2S -0.00136 0.00101 -0.00004 0.00000 0.00000 33 2PX -0.00273 0.00093 -0.00282 0.00000 0.00000 34 2PY 0.00266 0.00040 0.00249 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00015 0.00008 36 3S -0.00331 0.00456 0.00497 0.00000 0.00000 37 3PX 0.00126 0.00041 -0.00163 0.00000 0.00000 38 3PY 0.00189 -0.00133 -0.00099 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00047 -0.00195 40 4XX 0.00021 -0.00010 -0.00030 0.00000 0.00000 41 4YY -0.00021 -0.00010 0.00006 0.00000 0.00000 42 4ZZ 0.00002 0.00009 0.00017 0.00000 0.00000 43 4XY 0.00011 0.00012 0.00041 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00016 0.00014 45 4YZ 0.00000 0.00000 0.00000 0.00031 0.00005 46 4 H 1S -0.00020 0.00068 0.00090 0.00073 0.00019 47 2S 0.00012 0.00012 0.00091 0.00068 0.00225 48 5 C 1S -0.00086 -0.00033 0.00011 0.00000 0.00000 49 2S 0.00104 0.00031 -0.00020 0.00000 0.00000 50 2PX 0.00104 -0.00090 0.00068 0.00000 0.00000 51 2PY -0.00034 0.00001 0.00059 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00020 53 3S 0.00668 -0.00024 -0.00364 0.00000 0.00000 54 3PX 0.00223 -0.00100 -0.00059 0.00000 0.00000 55 3PY -0.00060 -0.00059 0.00015 0.00000 0.00000 56 3PZ 0.00000 0.00000 0.00000 0.00031 -0.00049 57 4XX -0.00007 0.00002 0.00007 0.00000 0.00000 58 4YY 0.00002 -0.00004 -0.00002 0.00000 0.00000 59 4ZZ -0.00006 0.00005 -0.00003 0.00000 0.00000 60 4XY 0.00027 0.00002 0.00006 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00004 62 4YZ 0.00000 0.00000 0.00000 -0.00001 -0.00004 63 6 H 1S -0.00020 0.00068 0.00090 -0.00073 -0.00019 64 2S 0.00012 0.00012 0.00091 -0.00067 -0.00225 65 7 H 1S -0.00027 0.00036 -0.00024 -0.00009 -0.00004 66 2S -0.00109 0.00015 0.00003 -0.00026 0.00041 67 8 H 1S -0.00027 0.00036 -0.00024 0.00009 0.00004 68 2S -0.00109 0.00015 0.00003 0.00026 -0.00041 69 9 N 1S -0.00234 -0.00067 -0.00159 0.00000 0.00000 70 2S 0.00415 0.00124 0.00348 0.00000 0.00000 71 2PX 0.00573 0.00106 0.00542 0.00000 0.00000 72 2PY -0.00662 -0.00499 0.00517 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 -0.00536 -0.00886 74 3S 0.01536 0.00170 -0.00280 0.00000 0.00000 75 3PX 0.00409 -0.00005 0.00062 0.00000 0.00000 76 3PY -0.00229 -0.00360 0.00016 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00000 -0.00246 -0.00783 78 4XX -0.00031 -0.00006 -0.00029 0.00000 0.00000 79 4YY -0.00087 -0.00031 0.00035 0.00000 0.00000 80 4ZZ -0.00002 0.00012 -0.00001 0.00000 0.00000 81 4XY 0.00029 -0.00004 0.00003 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 -0.00022 0.00016 83 4YZ 0.00000 0.00000 0.00000 -0.00050 -0.00044 84 10 C 1S 0.00040 -0.00011 0.00035 0.00000 0.00000 85 2S -0.00154 -0.00067 -0.00097 0.00000 0.00000 86 2PX -0.00442 -0.00146 -0.00291 0.00000 0.00000 87 2PY 0.00083 -0.00062 -0.00007 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00151 0.00087 89 3S -0.00403 -0.00091 -0.00103 0.00000 0.00000 90 3PX -0.00277 -0.00025 -0.00161 0.00000 0.00000 91 3PY -0.00045 -0.00010 0.00106 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.00000 0.00043 -0.00096 93 4XX -0.00022 -0.00008 0.00018 0.00000 0.00000 94 4YY 0.00018 0.00008 -0.00005 0.00000 0.00000 95 4ZZ 0.00010 0.00002 0.00008 0.00000 0.00000 96 4XY -0.00015 -0.00014 0.00033 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 -0.00028 -0.00051 98 4YZ 0.00000 0.00000 0.00000 -0.00008 -0.00003 99 11 H 1S 0.00024 0.00015 0.00083 -0.00115 -0.00145 100 2S 0.00065 0.00031 0.00119 -0.00139 -0.00307 101 12 H 1S 0.00024 0.00015 0.00083 0.00115 0.00145 102 2S 0.00065 0.00031 0.00119 0.00139 0.00307 103 13 H 1S 0.02794 -0.00526 0.00238 0.00000 0.00001 104 2S 0.01386 -0.00106 0.00030 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05153 32 2S -0.05345 0.30460 33 2PX 0.00017 -0.00993 0.38711 34 2PY -0.00080 0.00204 0.00828 0.39705 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.40552 36 3S -0.20145 0.30271 0.04094 -0.07580 -0.00001 37 3PX -0.00343 0.00106 0.18978 0.01188 0.00000 38 3PY 0.00660 -0.00100 -0.01837 0.20221 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.19001 40 4XX -0.01514 -0.00631 -0.01124 -0.00770 0.00000 41 4YY -0.01706 -0.00268 0.00753 -0.00466 0.00000 42 4ZZ -0.01848 0.00106 0.00584 0.01761 0.00001 43 4XY -0.00148 0.00316 -0.01032 0.01274 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.01245 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.02043 46 4 H 1S -0.05296 0.10227 0.05585 0.14233 0.21646 47 2S -0.00567 0.02102 0.04243 0.12180 0.18730 48 5 C 1S 0.01059 -0.02000 0.05788 0.01967 0.00001 49 2S -0.01993 0.03169 -0.11819 -0.04041 -0.00001 50 2PX -0.06105 0.12883 -0.28740 -0.07720 -0.00002 51 2PY -0.01796 0.04045 -0.11619 -0.00824 -0.00001 52 2PZ -0.00001 0.00001 -0.00003 -0.00001 0.00107 53 3S 0.00244 0.01522 -0.11156 -0.03230 -0.00001 54 3PX -0.01343 0.04129 -0.13928 -0.00521 -0.00001 55 3PY -0.00097 0.00549 -0.05804 0.00214 0.00000 56 3PZ 0.00000 0.00001 -0.00002 0.00000 -0.01649 57 4XX -0.00603 0.01037 -0.00568 -0.00727 0.00000 58 4YY 0.00100 -0.00290 0.00408 0.00780 0.00000 59 4ZZ 0.00215 -0.00506 0.00724 0.00204 0.00000 60 4XY -0.00338 0.00663 -0.00799 0.00515 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.01062 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00275 63 6 H 1S -0.05296 0.10227 0.05588 0.14237 -0.21643 64 2S -0.00567 0.02102 0.04245 0.12183 -0.18727 65 7 H 1S 0.00822 -0.02103 0.02971 0.00099 -0.01817 66 2S 0.01013 -0.02226 0.05080 0.00908 -0.02994 67 8 H 1S 0.00822 -0.02103 0.02970 0.00099 0.01817 68 2S 0.01013 -0.02226 0.05079 0.00909 0.02996 69 9 N 1S -0.00231 0.00522 -0.00478 -0.00792 0.00000 70 2S 0.00581 -0.01367 0.00933 0.02625 0.00000 71 2PX -0.00811 0.01569 -0.03151 -0.01160 0.00000 72 2PY 0.02704 -0.05235 -0.02628 0.09749 0.00000 73 2PZ 0.00000 -0.00001 -0.00001 0.00001 -0.03568 74 3S 0.00355 -0.00550 0.03868 0.01457 0.00000 75 3PX -0.00368 0.01131 -0.02576 -0.01186 0.00000 76 3PY 0.01938 -0.03643 -0.01969 0.07738 0.00000 77 3PZ 0.00000 0.00000 -0.00001 0.00001 -0.03349 78 4XX 0.00099 -0.00160 -0.00297 0.00565 0.00000 79 4YY 0.00013 -0.00045 0.00037 -0.00235 0.00000 80 4ZZ -0.00072 0.00085 0.00055 -0.00053 0.00000 81 4XY -0.00029 0.00104 -0.00265 -0.00127 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00014 83 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00050 84 10 C 1S -0.00371 0.00774 -0.00242 -0.01491 0.00000 85 2S 0.00861 -0.01748 0.00682 0.03820 0.00000 86 2PX 0.01072 -0.02140 -0.00767 0.03637 0.00000 87 2PY 0.00917 -0.02537 0.03738 0.02579 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00180 89 3S 0.01130 -0.02415 0.00279 0.06139 0.00000 90 3PX 0.00388 -0.00847 -0.00202 0.00264 0.00000 91 3PY 0.00821 -0.02155 0.03461 0.03368 0.00000 92 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00095 93 4XX 0.00110 -0.00201 0.00179 0.00282 0.00000 94 4YY -0.00127 0.00210 -0.00304 -0.00461 0.00000 95 4ZZ -0.00047 0.00111 -0.00139 0.00033 0.00000 96 4XY -0.00107 0.00254 -0.00872 -0.00327 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00068 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00015 99 11 H 1S -0.00287 0.00773 -0.01488 -0.00464 -0.00298 100 2S -0.00479 0.01088 -0.01673 -0.01799 -0.00793 101 12 H 1S -0.00287 0.00773 -0.01486 -0.00464 0.00298 102 2S -0.00479 0.01088 -0.01672 -0.01799 0.00794 103 13 H 1S 0.00533 -0.01073 -0.02167 0.01746 0.00000 104 2S 0.00157 -0.00295 -0.00120 0.01972 0.00000 36 37 38 39 40 36 3S 0.41210 37 3PX 0.03434 0.10213 38 3PY -0.07574 -0.00924 0.11790 39 3PZ -0.00001 0.00000 0.00000 0.09355 40 4XX -0.00519 -0.00507 -0.00361 0.00000 0.00108 41 4YY -0.00207 0.00295 -0.00160 0.00000 -0.00011 42 4ZZ 0.00101 0.00325 0.00810 0.00000 -0.00041 43 4XY 0.00121 -0.00345 0.00645 0.00000 -0.00010 44 4XZ 0.00000 0.00000 0.00000 0.00601 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00872 0.00000 46 4 H 1S 0.08415 0.03261 0.06863 0.09956 -0.00646 47 2S -0.00259 0.02347 0.06188 0.08057 -0.00428 48 5 C 1S 0.00055 0.01105 0.00764 0.00000 -0.00595 49 2S 0.02056 -0.03266 -0.02093 0.00000 0.01012 50 2PX 0.11603 -0.13744 -0.01906 -0.00001 0.00315 51 2PY 0.00553 -0.08936 0.00090 -0.00001 0.00602 52 2PZ 0.00002 -0.00001 0.00000 -0.00404 0.00000 53 3S 0.01455 -0.01784 -0.02067 0.00000 0.01071 54 3PX 0.01858 -0.06696 0.01129 -0.00001 0.00142 55 3PY -0.02758 -0.04742 0.00966 0.00000 0.00275 56 3PZ 0.00001 -0.00001 0.00000 -0.00960 0.00000 57 4XX 0.01113 -0.00359 -0.00339 0.00000 0.00001 58 4YY -0.00393 0.00279 0.00433 0.00000 -0.00044 59 4ZZ -0.00478 0.00299 0.00009 0.00000 0.00018 60 4XY 0.00708 -0.00372 0.00248 0.00000 -0.00011 61 4XZ 0.00000 0.00000 0.00000 0.00537 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00144 0.00000 63 6 H 1S 0.08416 0.03262 0.06865 -0.09954 -0.00645 64 2S -0.00258 0.02347 0.06189 -0.08055 -0.00428 65 7 H 1S -0.02815 0.01512 -0.00454 -0.01062 0.00376 66 2S -0.03071 0.01829 0.00234 -0.01635 0.00079 67 8 H 1S -0.02815 0.01513 -0.00454 0.01062 0.00376 68 2S -0.03071 0.01829 0.00234 0.01636 0.00078 69 9 N 1S -0.01130 -0.00444 0.00385 0.00000 -0.00015 70 2S 0.01825 0.00807 -0.00326 0.00000 0.00018 71 2PX 0.07104 -0.01071 -0.02010 0.00000 0.00040 72 2PY -0.23406 -0.05767 0.11807 0.00001 -0.00623 73 2PZ 0.00001 -0.00002 -0.00001 0.02016 0.00000 74 3S 0.06929 0.04223 -0.02692 0.00000 0.00266 75 3PX 0.03101 -0.00877 -0.00996 0.00000 0.00092 76 3PY -0.16423 -0.03714 0.08556 0.00001 -0.00326 77 3PZ 0.00001 -0.00001 -0.00001 0.01156 0.00000 78 4XX -0.00357 -0.00122 0.00312 0.00000 0.00013 79 4YY -0.01116 -0.00319 0.00358 0.00000 -0.00044 80 4ZZ 0.00438 0.00101 -0.00170 0.00000 0.00009 81 4XY 0.00305 -0.00206 -0.00110 0.00000 0.00019 82 4XZ 0.00000 0.00000 0.00000 0.00037 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00221 0.00000 84 10 C 1S 0.01617 -0.00185 -0.01056 0.00000 0.00057 85 2S -0.04585 0.00665 0.03034 0.00000 -0.00133 86 2PX -0.08478 -0.00486 0.03581 0.00000 -0.00042 87 2PY -0.02821 0.05624 0.01695 0.00000 -0.00184 88 2PZ 0.00000 0.00001 0.00000 -0.01326 0.00000 89 3S -0.06880 -0.00039 0.04714 0.00000 -0.00233 90 3PX -0.02517 0.00062 0.00509 0.00000 0.00046 91 3PY -0.02712 0.03004 0.01885 0.00000 -0.00217 92 3PZ 0.00000 0.00000 0.00000 -0.00158 0.00000 93 4XX -0.00640 -0.00094 0.00259 0.00000 -0.00020 94 4YY 0.00588 0.00100 -0.00353 0.00000 0.00038 95 4ZZ 0.00215 -0.00195 -0.00008 0.00000 -0.00001 96 4XY -0.00170 -0.00629 0.00082 0.00000 -0.00009 97 4XZ 0.00000 0.00000 0.00000 0.00204 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00045 0.00000 99 11 H 1S 0.00945 -0.01749 -0.00129 0.00845 0.00007 100 2S 0.02002 -0.01738 -0.01079 0.01048 0.00050 101 12 H 1S 0.00944 -0.01747 -0.00129 -0.00846 0.00007 102 2S 0.02001 -0.01736 -0.01078 -0.01049 0.00050 103 13 H 1S -0.03218 0.00332 0.01617 0.00000 0.00070 104 2S -0.00986 0.00668 0.01183 0.00000 -0.00048 41 42 43 44 45 41 4YY 0.00064 42 4ZZ 0.00001 0.00106 43 4XY -0.00033 0.00044 0.00116 44 4XZ 0.00000 0.00000 0.00000 0.00076 45 4YZ 0.00000 0.00000 0.00000 0.00066 0.00147 46 4 H 1S -0.00093 0.00774 0.00447 0.00708 0.01201 47 2S -0.00029 0.00595 0.00343 0.00656 0.01211 48 5 C 1S 0.00111 0.00199 -0.00316 0.00000 0.00000 49 2S -0.00323 -0.00467 0.00587 0.00000 0.00000 50 2PX -0.00402 -0.00601 0.00898 0.00000 0.00000 51 2PY -0.00491 -0.00189 -0.00731 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 -0.01178 -0.00429 53 3S -0.00430 -0.00423 0.00666 0.00000 0.00000 54 3PX -0.00212 -0.00183 0.00484 0.00000 0.00000 55 3PY -0.00181 -0.00099 -0.00364 0.00000 0.00000 56 3PZ 0.00000 0.00000 0.00000 -0.00612 -0.00277 57 4XX -0.00006 -0.00030 -0.00017 0.00000 0.00000 58 4YY 0.00016 0.00041 0.00046 0.00000 0.00000 59 4ZZ -0.00002 0.00014 -0.00050 0.00000 0.00000 60 4XY -0.00031 0.00024 0.00040 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00091 0.00068 62 4YZ 0.00000 0.00000 0.00000 -0.00033 -0.00002 63 6 H 1S -0.00092 0.00774 0.00447 -0.00708 -0.01201 64 2S -0.00028 0.00594 0.00343 -0.00656 -0.01211 65 7 H 1S -0.00062 -0.00043 -0.00267 -0.00688 -0.00323 66 2S 0.00044 0.00055 -0.00361 -0.00643 -0.00335 67 8 H 1S -0.00062 -0.00043 -0.00267 0.00688 0.00323 68 2S 0.00044 0.00055 -0.00361 0.00643 0.00335 69 9 N 1S -0.00076 -0.00061 -0.00009 0.00000 0.00000 70 2S 0.00101 0.00155 0.00050 0.00000 0.00000 71 2PX 0.00033 0.00047 0.00101 0.00000 0.00000 72 2PY 0.00907 0.00122 0.00055 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00161 -0.01456 74 3S -0.00172 0.00186 -0.00050 0.00000 0.00000 75 3PX -0.00044 -0.00033 0.00041 0.00000 0.00000 76 3PY 0.00453 0.00122 0.00003 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00055 -0.01016 78 4XX -0.00028 0.00019 0.00021 0.00000 0.00000 79 4YY 0.00077 -0.00026 -0.00024 0.00000 0.00000 80 4ZZ -0.00027 0.00005 0.00000 0.00000 0.00000 81 4XY -0.00006 -0.00001 -0.00033 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00002 -0.00012 83 4YZ 0.00000 0.00000 0.00000 0.00016 -0.00095 84 10 C 1S -0.00070 -0.00050 -0.00176 0.00000 0.00000 85 2S 0.00134 0.00128 0.00376 0.00000 0.00000 86 2PX 0.00093 -0.00009 0.00198 0.00000 0.00000 87 2PY 0.00340 0.00060 0.01037 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00004 0.00110 89 3S 0.00107 0.00216 0.00392 0.00000 0.00000 90 3PX -0.00021 -0.00048 0.00056 0.00000 0.00000 91 3PY 0.00199 0.00148 0.00441 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.00000 0.00048 -0.00066 93 4XX 0.00025 0.00006 -0.00025 0.00000 0.00000 94 4YY -0.00015 -0.00023 0.00039 0.00000 0.00000 95 4ZZ -0.00013 0.00008 -0.00030 0.00000 0.00000 96 4XY 0.00019 -0.00026 0.00001 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00010 -0.00069 98 4YZ 0.00000 0.00000 0.00000 -0.00033 -0.00017 99 11 H 1S -0.00042 0.00006 -0.00176 -0.00048 -0.00211 100 2S -0.00055 -0.00052 -0.00229 -0.00078 -0.00402 101 12 H 1S -0.00042 0.00006 -0.00176 0.00048 0.00211 102 2S -0.00055 -0.00052 -0.00229 0.00078 0.00402 103 13 H 1S -0.00028 -0.00006 0.00079 0.00000 0.00000 104 2S -0.00009 0.00066 0.00104 0.00000 0.00000 46 47 48 49 50 46 4 H 1S 0.21285 47 2S 0.16442 0.15053 48 5 C 1S 0.00747 0.00831 2.05126 49 2S -0.01896 -0.01836 -0.05403 0.30598 50 2PX -0.02191 -0.04252 0.00378 -0.00361 0.38277 51 2PY -0.01606 -0.02265 0.00175 -0.00343 -0.01746 52 2PZ -0.02193 -0.04068 0.00000 0.00000 0.00000 53 3S -0.02153 -0.01918 -0.18869 0.28707 0.00966 54 3PX -0.00686 -0.01216 0.00042 -0.00706 0.16973 55 3PY -0.01049 -0.00871 0.00535 -0.00621 -0.01352 56 3PZ -0.01918 -0.02691 0.00000 0.00000 0.00000 57 4XX 0.00005 -0.00225 -0.01666 -0.00322 0.01041 58 4YY 0.00274 0.00300 -0.01551 -0.00581 0.00128 59 4ZZ -0.00033 0.00061 -0.01851 0.00133 -0.01550 60 4XY 0.00289 0.00083 0.00187 -0.00371 0.01121 61 4XZ 0.00662 0.00650 0.00000 0.00000 0.00001 62 4YZ 0.00058 -0.00055 0.00000 0.00000 0.00000 63 6 H 1S -0.02454 -0.05016 0.00747 -0.01896 -0.02191 64 2S -0.05016 -0.06151 0.00831 -0.01836 -0.04253 65 7 H 1S -0.02685 -0.03007 -0.05374 0.10415 -0.12729 66 2S -0.02563 -0.02697 -0.00712 0.02390 -0.10776 67 8 H 1S 0.01689 0.03151 -0.05374 0.10415 -0.12723 68 2S 0.02704 0.03767 -0.00712 0.02390 -0.10771 69 9 N 1S -0.00183 -0.00067 0.00006 0.00065 0.00657 70 2S 0.00610 0.00393 0.00156 -0.00339 -0.01807 71 2PX -0.00089 -0.00891 -0.01072 0.02428 0.02153 72 2PY 0.01866 0.04467 0.02312 -0.04747 -0.03912 73 2PZ -0.04667 -0.09634 0.00000 0.00001 0.00001 74 3S 0.00565 -0.00497 -0.01127 0.01301 -0.03192 75 3PX -0.00369 -0.00769 -0.00490 0.01196 0.02657 76 3PY 0.01397 0.03062 0.01612 -0.03617 -0.02809 77 3PZ -0.03650 -0.07152 0.00000 0.00001 0.00001 78 4XX 0.00083 0.00109 0.00004 0.00008 0.00150 79 4YY -0.00043 0.00097 0.00148 -0.00258 -0.00141 80 4ZZ 0.00004 -0.00045 -0.00007 0.00049 -0.00043 81 4XY -0.00072 -0.00126 0.00074 -0.00131 -0.00009 82 4XZ -0.00030 -0.00076 0.00000 0.00000 0.00000 83 4YZ -0.00231 -0.00586 0.00000 0.00000 0.00000 84 10 C 1S -0.00437 -0.00692 0.00920 -0.01723 -0.00487 85 2S 0.01137 0.01622 -0.01736 0.02657 0.01065 86 2PX 0.00480 0.01479 0.00472 -0.00859 0.00911 87 2PY 0.01636 0.02432 -0.06312 0.12574 0.01493 88 2PZ 0.00508 0.01778 0.00000 -0.00001 0.00000 89 3S 0.01644 0.02337 0.01175 -0.00152 0.01265 90 3PX -0.00246 0.00167 -0.00118 0.00435 0.00236 91 3PY 0.01430 0.01920 -0.01173 0.03369 -0.01421 92 3PZ -0.00008 0.00023 0.00000 0.00000 0.00000 93 4XX 0.00048 0.00117 0.00249 -0.00566 -0.00390 94 4YY -0.00109 -0.00147 -0.00719 0.01257 0.00294 95 4ZZ 0.00001 -0.00052 0.00206 -0.00475 -0.00010 96 4XY -0.00134 -0.00116 0.00143 -0.00270 0.00917 97 4XZ -0.00193 -0.00496 0.00000 0.00000 0.00000 98 4YZ -0.00081 -0.00187 0.00000 0.00000 0.00000 99 11 H 1S -0.01098 -0.02561 0.00903 -0.02126 0.00555 100 2S -0.02165 -0.04341 0.00917 -0.01951 0.00475 101 12 H 1S 0.00563 0.01537 0.00903 -0.02126 0.00554 102 2S 0.00804 0.02408 0.00917 -0.01952 0.00475 103 13 H 1S -0.00143 0.00287 -0.00210 0.00160 0.00896 104 2S 0.00578 0.00571 -0.00035 0.00024 -0.00321 51 52 53 54 55 51 2PY 0.38589 52 2PZ 0.00000 0.41160 53 3S -0.05232 0.00000 0.31486 54 3PX -0.00926 0.00000 0.00182 0.08082 55 3PY 0.18805 0.00000 -0.03826 -0.00383 0.09784 56 3PZ 0.00000 0.19352 0.00001 0.00000 0.00000 57 4XX 0.00836 0.00001 -0.00317 0.00371 0.00349 58 4YY -0.01564 0.00000 -0.00312 0.00162 -0.00680 59 4ZZ 0.01004 -0.00001 0.00137 -0.00698 0.00480 60 4XY 0.00074 0.00000 -0.00237 0.00545 -0.00039 61 4XZ 0.00000 -0.01986 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.01423 0.00000 0.00000 0.00000 63 6 H 1S -0.01606 0.02193 -0.02154 -0.00687 -0.01049 64 2S -0.02266 0.04066 -0.01918 -0.01217 -0.00871 65 7 H 1S 0.08505 0.22004 0.08463 -0.05936 0.04183 66 2S 0.07653 0.19133 0.00464 -0.04907 0.04046 67 8 H 1S 0.08502 -0.22008 0.08463 -0.05933 0.04181 68 2S 0.07650 -0.19137 0.00464 -0.04904 0.04044 69 9 N 1S 0.00054 0.00000 -0.01592 0.00588 0.00902 70 2S 0.00543 0.00000 0.02833 -0.01380 -0.01490 71 2PX -0.05056 0.00000 0.05485 0.00899 -0.05316 72 2PY 0.06163 -0.00001 -0.13671 0.00555 0.07407 73 2PZ 0.00000 -0.00628 -0.00001 -0.00002 0.00001 74 3S -0.01711 0.00001 0.10106 -0.02180 -0.04534 75 3PX -0.02048 0.00000 0.02993 0.01268 -0.02167 76 3PY 0.06037 0.00000 -0.08895 0.00566 0.06033 77 3PZ 0.00000 -0.00330 0.00000 -0.00001 0.00001 78 4XX 0.00012 0.00000 -0.00058 0.00142 0.00126 79 4YY 0.00328 0.00000 -0.01009 0.00006 0.00460 80 4ZZ 0.00035 0.00000 0.00121 -0.00050 -0.00043 81 4XY 0.00668 0.00000 0.00012 0.00003 0.00158 82 4XZ 0.00000 0.00064 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00061 0.00000 0.00000 0.00000 84 10 C 1S 0.06100 0.00000 0.00888 -0.00607 0.01302 85 2S -0.12714 0.00001 0.00228 0.01606 -0.03695 86 2PX 0.03165 0.00000 -0.01085 0.00337 0.02808 87 2PY -0.31781 0.00002 0.16967 0.00740 -0.15993 88 2PZ 0.00002 -0.00272 -0.00001 0.00000 0.00001 89 3S -0.10508 0.00001 -0.03592 0.01941 -0.02105 90 3PX 0.01484 0.00000 0.00512 -0.00130 0.01076 91 3PY -0.13505 0.00001 0.04618 -0.00447 -0.06491 92 3PZ 0.00001 -0.01064 -0.00001 0.00000 0.00001 93 4XX 0.01046 0.00000 -0.00768 -0.00181 0.00593 94 4YY -0.00976 0.00000 0.01538 0.00056 -0.00628 95 4ZZ 0.00716 0.00000 -0.00632 0.00038 0.00358 96 4XY 0.00317 0.00000 -0.00685 0.00477 0.00299 97 4XZ 0.00000 -0.00042 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.01167 0.00000 0.00000 0.00000 99 11 H 1S 0.03378 0.02054 -0.04429 0.00696 0.02438 100 2S 0.05480 0.03457 -0.03410 0.00296 0.02771 101 12 H 1S 0.03378 -0.02055 -0.04429 0.00697 0.02438 102 2S 0.05480 -0.03458 -0.03409 0.00297 0.02771 103 13 H 1S 0.00078 0.00000 0.02761 0.01557 0.00150 104 2S -0.01300 0.00000 0.01742 0.00516 -0.00866 56 57 58 59 60 56 3PZ 0.09183 57 4XX 0.00000 0.00092 58 4YY 0.00000 -0.00029 0.00120 59 4ZZ 0.00000 -0.00009 -0.00035 0.00105 60 4XY 0.00000 0.00031 0.00017 -0.00044 0.00079 61 4XZ -0.00980 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00663 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.01918 0.00005 0.00274 -0.00034 0.00289 64 2S 0.02690 -0.00224 0.00300 0.00060 0.00083 65 7 H 1S 0.10430 -0.00221 -0.00552 0.00779 -0.00508 66 2S 0.09129 -0.00129 -0.00369 0.00608 -0.00380 67 8 H 1S -0.10432 -0.00221 -0.00553 0.00780 -0.00508 68 2S -0.09131 -0.00129 -0.00369 0.00609 -0.00380 69 9 N 1S 0.00000 0.00026 -0.00049 -0.00052 0.00037 70 2S 0.00000 -0.00069 0.00061 0.00135 -0.00085 71 2PX 0.00000 0.00001 -0.00114 -0.00108 0.00879 72 2PY -0.00001 -0.00117 0.00191 0.00019 -0.00501 73 2PZ -0.00324 0.00000 0.00000 0.00000 0.00000 74 3S 0.00001 -0.00137 0.00008 0.00240 0.00065 75 3PX 0.00000 0.00037 -0.00030 -0.00111 0.00413 76 3PY -0.00001 -0.00086 0.00122 0.00070 -0.00331 77 3PZ -0.00075 0.00000 0.00000 0.00000 0.00000 78 4XX 0.00000 -0.00018 0.00038 -0.00008 0.00004 79 4YY 0.00000 0.00016 -0.00010 -0.00006 -0.00042 80 4ZZ 0.00000 0.00002 -0.00015 0.00008 0.00017 81 4XY 0.00000 0.00018 -0.00037 0.00022 0.00055 82 4XZ 0.00026 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00014 0.00000 0.00000 0.00000 0.00000 84 10 C 1S 0.00000 0.00196 -0.00685 0.00210 0.00043 85 2S 0.00000 -0.00490 0.01227 -0.00492 -0.00058 86 2PX 0.00000 0.00029 -0.00148 0.00035 -0.00793 87 2PY 0.00002 -0.00777 0.00845 -0.00707 -0.00296 88 2PZ -0.00270 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 -0.00462 0.01153 -0.00478 -0.00058 90 3PX 0.00000 0.00026 -0.00149 0.00049 -0.00347 91 3PY 0.00000 -0.00404 0.00437 -0.00253 -0.00171 92 3PZ -0.00565 0.00000 0.00000 0.00000 0.00000 93 4XX 0.00000 0.00017 -0.00031 0.00034 -0.00051 94 4YY 0.00000 -0.00013 -0.00007 -0.00018 0.00004 95 4ZZ 0.00000 0.00017 -0.00005 0.00012 0.00048 96 4XY 0.00000 0.00035 0.00009 -0.00042 0.00039 97 4XZ -0.00017 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00554 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.01047 0.00056 0.00234 -0.00027 0.00282 100 2S 0.01712 0.00161 -0.00075 0.00073 0.00245 101 12 H 1S -0.01047 0.00056 0.00234 -0.00027 0.00282 102 2S -0.01713 0.00161 -0.00075 0.00073 0.00245 103 13 H 1S 0.00000 -0.00025 0.00020 -0.00062 0.00131 104 2S 0.00000 -0.00056 0.00059 -0.00039 0.00116 61 62 63 64 65 61 4XZ 0.00126 62 4YZ -0.00065 0.00082 63 6 H 1S -0.00662 -0.00058 0.21285 64 2S -0.00650 0.00055 0.16442 0.15053 65 7 H 1S -0.01118 0.00801 0.01688 0.03150 0.21417 66 2S -0.01019 0.00736 0.02703 0.03765 0.16458 67 8 H 1S 0.01118 -0.00801 -0.02685 -0.03007 -0.02468 68 2S 0.01019 -0.00736 -0.02564 -0.02698 -0.04620 69 9 N 1S 0.00000 0.00000 -0.00183 -0.00067 -0.00188 70 2S 0.00000 0.00000 0.00610 0.00393 0.00589 71 2PX 0.00000 0.00000 -0.00089 -0.00891 -0.01742 72 2PY 0.00000 0.00000 0.01867 0.04468 0.01117 73 2PZ 0.00192 -0.00172 0.04667 0.09634 -0.00530 74 3S 0.00000 0.00000 0.00566 -0.00497 0.01002 75 3PX 0.00000 0.00000 -0.00369 -0.00769 -0.01203 76 3PY 0.00000 0.00000 0.01397 0.03063 0.01069 77 3PZ 0.00095 -0.00045 0.03650 0.07152 -0.00151 78 4XX 0.00000 0.00000 0.00083 0.00109 -0.00046 79 4YY 0.00000 0.00000 -0.00043 0.00097 0.00057 80 4ZZ 0.00000 0.00000 0.00003 -0.00045 0.00024 81 4XY 0.00000 0.00000 -0.00072 -0.00126 0.00048 82 4XZ -0.00005 0.00033 0.00030 0.00076 0.00087 83 4YZ 0.00013 -0.00004 0.00231 0.00586 0.00017 84 10 C 1S 0.00000 0.00000 -0.00438 -0.00693 0.00807 85 2S 0.00000 0.00000 0.01138 0.01622 -0.02078 86 2PX 0.00000 0.00000 0.00480 0.01479 0.00808 87 2PY 0.00000 0.00000 0.01637 0.02434 -0.02754 88 2PZ 0.00122 -0.01153 -0.00508 -0.01778 -0.02078 89 3S 0.00000 0.00000 0.01645 0.02339 -0.02654 90 3PX 0.00000 0.00000 -0.00247 0.00167 0.00703 91 3PY 0.00000 0.00000 0.01430 0.01922 -0.01208 92 3PZ 0.00123 -0.00536 0.00008 -0.00023 -0.01428 93 4XX 0.00000 0.00000 0.00048 0.00117 0.00191 94 4YY 0.00000 0.00000 -0.00109 -0.00147 0.00127 95 4ZZ 0.00000 0.00000 0.00000 -0.00052 -0.00047 96 4XY 0.00000 0.00000 -0.00134 -0.00116 -0.00331 97 4XZ 0.00007 0.00043 0.00193 0.00496 0.00050 98 4YZ -0.00061 0.00088 0.00081 0.00187 0.00704 99 11 H 1S -0.00144 0.00664 0.00563 0.01537 0.01705 100 2S -0.00186 0.00633 0.00803 0.02407 0.02891 101 12 H 1S 0.00144 -0.00664 -0.01098 -0.02561 -0.02512 102 2S 0.00186 -0.00633 -0.02166 -0.04341 -0.02572 103 13 H 1S 0.00000 0.00000 -0.00143 0.00286 -0.00321 104 2S 0.00000 0.00000 0.00578 0.00570 -0.00287 66 67 68 69 70 66 2S 0.14156 67 8 H 1S -0.04620 0.21417 68 2S -0.04745 0.16458 0.14156 69 9 N 1S 0.00127 -0.00188 0.00127 2.06762 70 2S -0.00029 0.00589 -0.00029 -0.12913 0.40963 71 2PX -0.02976 -0.01741 -0.02974 -0.01422 0.02044 72 2PY 0.03780 0.01116 0.03779 0.04461 -0.08217 73 2PZ -0.01376 0.00529 0.01374 0.00000 0.00000 74 3S -0.00935 0.01001 -0.00935 -0.24885 0.52396 75 3PX -0.01725 -0.01203 -0.01724 -0.00394 0.00716 76 3PY 0.02847 0.01069 0.02846 0.03441 -0.06962 77 3PZ -0.00643 0.00151 0.00641 0.00000 0.00000 78 4XX -0.00022 -0.00046 -0.00022 -0.01417 -0.00424 79 4YY 0.00246 0.00056 0.00246 -0.00714 -0.01788 80 4ZZ -0.00016 0.00024 -0.00016 -0.01066 -0.01192 81 4XY 0.00012 0.00048 0.00012 -0.00187 0.00452 82 4XZ 0.00126 -0.00087 -0.00126 0.00000 0.00000 83 4YZ -0.00046 -0.00017 0.00046 0.00000 0.00000 84 10 C 1S 0.00774 0.00807 0.00774 0.00678 -0.01199 85 2S -0.01763 -0.02078 -0.01763 -0.01010 0.01640 86 2PX 0.01418 0.00807 0.01417 -0.04742 0.10746 87 2PY -0.05350 -0.02753 -0.05349 0.01087 -0.02565 88 2PZ -0.03610 0.02079 0.03612 0.00000 0.00000 89 3S -0.01445 -0.02654 -0.01445 0.02928 -0.06155 90 3PX 0.00677 0.00703 0.00677 -0.00620 0.01625 91 3PY -0.01774 -0.01208 -0.01774 0.00628 -0.01251 92 3PZ -0.02122 0.01429 0.02123 0.00000 0.00000 93 4XX 0.00331 0.00191 0.00331 -0.00720 0.01547 94 4YY -0.00217 0.00127 -0.00217 0.00088 -0.00211 95 4ZZ 0.00059 -0.00047 0.00059 0.00329 -0.00711 96 4XY -0.00161 -0.00331 -0.00161 0.00559 -0.01196 97 4XZ 0.00076 -0.00050 -0.00076 0.00000 0.00000 98 4YZ 0.00687 -0.00704 -0.00687 0.00000 0.00000 99 11 H 1S 0.03016 -0.02512 -0.02396 0.01033 -0.02471 100 2S 0.03623 -0.02572 -0.02429 0.00834 -0.01955 101 12 H 1S -0.02395 0.01705 0.03018 0.01033 -0.02471 102 2S -0.02428 0.02892 0.03625 0.00834 -0.01955 103 13 H 1S -0.00539 -0.00320 -0.00538 -0.01153 0.02158 104 2S -0.00453 -0.00287 -0.00453 -0.01150 0.02158 71 72 73 74 75 71 2PX 0.46593 72 2PY -0.04712 0.60738 73 2PZ 0.00000 0.00000 0.46688 74 3S 0.06331 -0.29958 0.00000 0.77289 75 3PX 0.17959 -0.03948 0.00000 0.03570 0.07267 76 3PY -0.08550 0.36684 0.00000 -0.19705 -0.04285 77 3PZ 0.00000 0.00000 0.31559 0.00000 0.00000 78 4XX -0.01389 -0.00333 0.00000 -0.00485 -0.00481 79 4YY -0.00055 0.04239 0.00000 -0.03587 -0.00185 80 4ZZ 0.00287 -0.01018 0.00000 -0.01088 0.00128 81 4XY 0.02554 -0.00301 0.00000 0.00831 0.01012 82 4XZ 0.00000 0.00000 0.00122 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.03213 0.00000 0.00000 84 10 C 1S 0.06625 -0.02186 0.00000 0.00599 0.01974 85 2S -0.13425 0.04787 0.00000 -0.01319 -0.04600 86 2PX -0.32952 0.08504 0.00001 0.09299 -0.13209 87 2PY 0.07729 0.00071 0.00000 -0.01737 0.02616 88 2PZ 0.00001 0.00000 0.02448 -0.00001 0.00000 89 3S -0.16426 0.09402 0.00002 -0.12728 -0.05993 90 3PX -0.13973 0.00644 0.00001 0.01160 -0.05572 91 3PY 0.01959 0.03028 0.00001 -0.02211 0.00327 92 3PZ 0.00000 0.00000 0.05683 0.00000 0.00000 93 4XX -0.01560 0.01371 0.00000 0.01364 -0.00689 94 4YY 0.01090 -0.01258 0.00000 0.00222 0.00458 95 4ZZ 0.01105 0.00020 0.00000 -0.00867 0.00459 96 4XY 0.00803 0.01866 0.00000 -0.02166 0.00305 97 4XZ 0.00000 0.00000 0.02113 0.00000 0.00000 98 4YZ 0.00000 0.00000 -0.00112 0.00000 0.00000 99 11 H 1S 0.02683 0.01645 0.02891 -0.04314 0.01419 100 2S 0.05473 0.00334 0.08982 -0.02820 0.02306 101 12 H 1S 0.02683 0.01645 -0.02891 -0.04314 0.01419 102 2S 0.05473 0.00333 -0.08983 -0.02819 0.02306 103 13 H 1S 0.03421 0.01072 -0.00002 0.06812 0.02287 104 2S 0.05184 0.00201 -0.00003 0.05609 0.02407 76 77 78 79 80 76 3PY 0.23584 77 3PZ 0.00000 0.21734 78 4XX 0.00057 0.00000 0.00110 79 4YY 0.02494 0.00000 -0.00032 0.00370 80 4ZZ -0.00584 0.00000 0.00023 -0.00022 0.00079 81 4XY -0.00423 0.00000 -0.00071 -0.00019 0.00007 82 4XZ 0.00000 0.00128 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.02155 0.00000 0.00000 0.00000 84 10 C 1S -0.02229 0.00000 -0.00658 -0.00012 0.00218 85 2S 0.04593 0.00000 0.01144 -0.00052 -0.00434 86 2PX 0.08049 0.00000 0.00473 0.00095 -0.00655 87 2PY -0.02756 0.00000 -0.00456 0.00203 -0.00003 88 2PZ 0.00000 -0.00982 0.00000 0.00000 0.00000 89 3S 0.08060 0.00001 0.01231 0.00442 -0.00239 90 3PX 0.01685 0.00001 0.00215 -0.00046 -0.00108 91 3PY 0.00738 0.00001 -0.00158 0.00254 -0.00039 92 3PZ 0.00000 0.02763 0.00000 0.00000 0.00000 93 4XX 0.00923 0.00000 -0.00005 0.00044 -0.00078 94 4YY -0.00948 0.00000 -0.00035 -0.00060 0.00034 95 4ZZ 0.00006 0.00000 0.00004 0.00019 0.00030 96 4XY 0.01059 0.00000 -0.00011 0.00168 -0.00003 97 4XZ 0.00000 0.01550 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00034 0.00000 0.00000 0.00000 99 11 H 1S 0.01442 0.03381 0.00354 0.00092 0.00005 100 2S 0.00094 0.07427 0.00030 0.00087 0.00079 101 12 H 1S 0.01441 -0.03381 0.00354 0.00092 0.00005 102 2S 0.00092 -0.07428 0.00030 0.00087 0.00079 103 13 H 1S 0.01388 -0.00001 -0.00242 -0.00172 -0.00095 104 2S 0.00184 -0.00002 -0.00278 -0.00127 -0.00062 81 82 83 84 85 81 4XY 0.00180 82 4XZ 0.00000 0.00036 83 4YZ 0.00000 0.00015 0.00225 84 10 C 1S 0.00489 0.00000 0.00000 2.05075 85 2S -0.00956 0.00000 0.00000 -0.05735 0.31757 86 2PX -0.01832 0.00000 0.00000 0.00703 -0.01058 87 2PY -0.00576 0.00000 0.00000 0.00090 0.00272 88 2PZ 0.00000 -0.01169 0.00035 0.00000 0.00000 89 3S -0.01146 0.00000 0.00000 -0.17692 0.28018 90 3PX -0.00802 0.00000 0.00000 0.00944 -0.02136 91 3PY -0.00329 0.00000 0.00000 -0.00649 0.01056 92 3PZ 0.00000 -0.00494 0.00328 0.00000 0.00000 93 4XX -0.00057 0.00000 0.00000 -0.01631 -0.00368 94 4YY 0.00025 0.00000 0.00000 -0.01549 -0.00600 95 4ZZ 0.00088 0.00000 0.00000 -0.01814 0.00056 96 4XY 0.00043 0.00000 0.00000 -0.00216 0.00438 97 4XZ 0.00000 0.00057 0.00151 0.00000 0.00000 98 4YZ 0.00000 0.00051 0.00001 0.00000 0.00000 99 11 H 1S 0.00330 0.00631 0.00272 -0.05492 0.10817 100 2S 0.00495 0.00580 0.00682 -0.00804 0.02595 101 12 H 1S 0.00330 -0.00631 -0.00272 -0.05492 0.10817 102 2S 0.00495 -0.00580 -0.00682 -0.00804 0.02595 103 13 H 1S 0.00144 0.00000 0.00000 0.00303 -0.00656 104 2S 0.00215 0.00000 0.00000 0.00427 -0.00841 86 87 88 89 90 86 2PX 0.36587 87 2PY 0.02704 0.38660 88 2PZ 0.00000 0.00000 0.42395 89 3S 0.00840 -0.00509 0.00000 0.27929 90 3PX 0.14809 0.01627 0.00000 -0.00783 0.06518 91 3PY 0.01883 0.15651 0.00000 0.01155 0.00814 92 3PZ 0.00000 0.00000 0.18296 0.00000 0.00000 93 4XX 0.02078 -0.00786 0.00000 -0.00243 0.00714 94 4YY -0.00574 0.01556 0.00000 -0.00619 -0.00116 95 4ZZ -0.01640 -0.01189 0.00001 0.00215 -0.00682 96 4XY -0.01136 -0.00488 0.00000 0.00610 -0.00541 97 4XZ 0.00000 0.00000 -0.01778 0.00000 0.00000 98 4YZ 0.00000 0.00000 -0.01770 0.00000 0.00000 99 11 H 1S -0.11072 -0.10603 -0.22270 0.09690 -0.05277 100 2S -0.09286 -0.08870 -0.19737 0.02064 -0.04107 101 12 H 1S -0.11071 -0.10599 0.22272 0.09690 -0.05276 102 2S -0.09284 -0.08867 0.19740 0.02063 -0.04107 103 13 H 1S -0.02142 0.00667 0.00000 -0.01912 -0.01759 104 2S -0.03403 0.01607 0.00001 -0.01940 -0.01981 91 92 93 94 95 91 3PY 0.06809 92 3PZ 0.00000 0.08391 93 4XX -0.00212 0.00000 0.00207 94 4YY 0.00495 0.00000 -0.00074 0.00139 95 4ZZ -0.00485 0.00000 -0.00056 -0.00015 0.00126 96 4XY -0.00169 0.00000 -0.00046 -0.00035 0.00080 97 4XZ 0.00000 -0.00544 0.00000 0.00000 0.00000 98 4YZ 0.00000 -0.00790 0.00000 0.00000 0.00000 99 11 H 1S -0.04135 -0.09233 -0.00439 -0.00446 0.00820 100 2S -0.03704 -0.07566 -0.00313 -0.00255 0.00650 101 12 H 1S -0.04134 0.09234 -0.00439 -0.00447 0.00820 102 2S -0.03703 0.07567 -0.00314 -0.00255 0.00650 103 13 H 1S 0.00055 0.00000 -0.00007 0.00016 0.00055 104 2S 0.00592 0.00000 -0.00097 0.00079 0.00075 96 97 98 99 100 96 4XY 0.00159 97 4XZ 0.00000 0.00180 98 4YZ 0.00000 0.00073 0.00106 99 11 H 1S 0.00703 0.01132 0.00984 0.21726 100 2S 0.00511 0.01310 0.00918 0.17265 0.16131 101 12 H 1S 0.00703 -0.01132 -0.00984 -0.02616 -0.05639 102 2S 0.00510 -0.01310 -0.00918 -0.05639 -0.07303 103 13 H 1S 0.00092 0.00000 0.00000 0.00272 0.00482 104 2S 0.00058 0.00000 0.00000 0.00249 0.00477 101 102 103 104 101 12 H 1S 0.21726 102 2S 0.17265 0.16131 103 13 H 1S 0.00272 0.00483 0.19770 104 2S 0.00250 0.00479 0.09030 0.05464 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05235 2 2S -0.01589 0.35999 3 2PX 0.00000 0.00000 0.36246 4 2PY 0.00000 0.00000 0.00000 0.43868 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.33969 6 3S -0.02131 0.17058 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.03176 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.03724 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10767 10 4XX -0.00113 -0.00476 0.00000 0.00000 0.00000 11 4YY -0.00122 -0.00460 0.00000 0.00000 0.00000 12 4ZZ -0.00078 -0.01409 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 -0.00011 -0.00099 0.00000 0.00000 17 2S -0.00004 0.00151 0.01801 0.00004 0.00000 18 2PX -0.00059 0.02415 0.07680 0.00007 0.00000 19 2PY 0.00000 0.00003 0.00014 0.00029 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00572 21 3S -0.00063 -0.00061 0.01510 0.00018 0.00000 22 3PX -0.00592 0.04903 0.06399 0.00030 0.00000 23 3PY 0.00000 0.00005 0.00031 -0.00108 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00991 25 4XX -0.00041 0.00471 0.00471 0.00003 0.00000 26 4YY 0.00000 -0.00056 -0.00027 0.00000 0.00000 27 4ZZ 0.00000 -0.00048 -0.00045 0.00000 0.00000 28 4XY -0.00001 0.00007 0.00019 0.00186 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00206 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 31 3 C 1S 0.00000 -0.00019 -0.00025 -0.00096 0.00000 32 2S -0.00020 0.00522 0.00447 0.01721 0.00000 33 2PX -0.00039 0.00793 0.00072 0.02337 0.00000 34 2PY -0.00110 0.02232 0.01629 0.04394 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00246 36 3S 0.00073 -0.00498 0.00816 0.03496 0.00000 37 3PX -0.00031 0.00344 -0.00061 0.01649 0.00000 38 3PY -0.00082 0.01320 0.01086 0.01707 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00719 40 4XX 0.00000 -0.00005 -0.00015 0.00011 0.00000 41 4YY -0.00007 0.00156 0.00127 0.00022 0.00000 42 4ZZ 0.00000 -0.00029 -0.00018 -0.00061 0.00000 43 4XY -0.00008 0.00154 0.00011 0.00208 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00024 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00091 46 4 H 1S 0.00000 -0.00014 -0.00004 -0.00040 -0.00003 47 2S 0.00015 -0.00245 -0.00037 -0.00523 -0.00183 48 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 -0.00014 -0.00028 -0.00002 0.00000 50 2PX 0.00000 -0.00041 -0.00047 -0.00026 0.00000 51 2PY 0.00000 -0.00013 -0.00026 0.00001 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 3S 0.00010 -0.00280 -0.00584 0.00011 0.00000 54 3PX 0.00019 -0.00344 -0.00385 -0.00282 0.00000 55 3PY 0.00005 -0.00124 -0.00131 -0.00017 0.00000 56 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00026 57 4XX 0.00000 0.00003 0.00010 0.00005 0.00000 58 4YY 0.00000 -0.00001 -0.00002 0.00000 0.00000 59 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4XY 0.00000 0.00001 0.00005 0.00001 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 -0.00014 -0.00004 -0.00040 -0.00003 64 2S 0.00015 -0.00245 -0.00037 -0.00523 -0.00183 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00001 0.00022 0.00029 0.00007 -0.00003 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S -0.00001 0.00022 0.00029 0.00007 -0.00003 69 9 N 1S 0.00000 -0.00058 -0.00055 -0.00221 0.00000 70 2S -0.00038 0.00936 0.00713 0.03004 0.00000 71 2PX -0.00080 0.01441 0.00059 0.03508 0.00000 72 2PY -0.00206 0.03822 0.03720 0.04598 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.03458 74 3S -0.00143 0.00890 -0.00458 0.01705 0.00000 75 3PX -0.00166 0.01335 0.00048 0.01343 0.00000 76 3PY -0.00512 0.04730 0.01955 0.00937 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00000 0.05881 78 4XX 0.00006 -0.00140 -0.00037 -0.00084 0.00000 79 4YY -0.00040 0.00491 0.00508 0.00195 0.00000 80 4ZZ 0.00001 -0.00082 -0.00047 -0.00093 0.00000 81 4XY -0.00032 0.00235 -0.00003 0.00244 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00051 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00473 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00032 -0.00047 -0.00001 0.00000 86 2PX 0.00001 -0.00103 -0.00027 -0.00071 0.00000 87 2PY 0.00000 -0.00019 -0.00031 0.00001 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00022 89 3S 0.00028 -0.00419 -0.00310 -0.00018 0.00000 90 3PX 0.00058 -0.00778 -0.00302 -0.00374 0.00000 91 3PY 0.00011 -0.00121 0.00032 -0.00090 0.00000 92 3PZ 0.00000 0.00000 0.00000 0.00000 0.00066 93 4XX 0.00000 0.00009 0.00032 0.00007 0.00000 94 4YY 0.00000 -0.00001 -0.00004 0.00000 0.00000 95 4ZZ 0.00000 0.00001 0.00000 0.00001 0.00000 96 4XY 0.00000 0.00008 0.00019 0.00001 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00012 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00001 0.00038 0.00038 0.00011 -0.00062 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00038 0.00038 0.00011 -0.00062 103 13 H 1S 0.00000 -0.00054 -0.00145 -0.00025 0.00000 104 2S 0.00020 -0.00275 -0.00536 -0.00168 0.00000 6 7 8 9 10 6 3S 0.17000 7 3PX 0.00000 0.04682 8 3PY 0.00000 0.00000 0.06520 9 3PZ 0.00000 0.00000 0.00000 0.10611 10 4XX -0.00619 0.00000 0.00000 0.00000 0.00436 11 4YY -0.00038 0.00000 0.00000 0.00000 -0.00099 12 4ZZ -0.00535 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 O 1S 0.00023 0.00111 -0.00003 0.00000 -0.00032 17 2S -0.00651 -0.01666 0.00031 0.00000 0.00581 18 2PX 0.00705 0.00237 -0.00052 0.00000 0.00724 19 2PY -0.00020 -0.00001 0.01138 0.00000 -0.00002 20 2PZ 0.00000 0.00000 0.00000 0.00803 0.00000 21 3S -0.01374 -0.04779 0.00060 0.00000 0.01110 22 3PX 0.00893 0.00003 -0.00095 0.00000 0.00701 23 3PY -0.00042 0.00001 0.02410 0.00000 -0.00001 24 3PZ 0.00000 0.00000 0.00000 0.01294 0.00000 25 4XX 0.00279 0.00023 -0.00004 0.00000 0.00020 26 4YY -0.00227 0.00050 -0.00001 0.00000 -0.00008 27 4ZZ -0.00026 0.00088 0.00002 0.00000 -0.00010 28 4XY 0.00001 0.00001 0.00127 0.00000 0.00001 29 4XZ 0.00000 0.00000 0.00000 0.00105 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 31 3 C 1S -0.00002 0.00039 0.00086 0.00000 0.00001 32 2S 0.00633 -0.00133 -0.00061 0.00000 -0.00036 33 2PX 0.00861 0.00153 0.00489 0.00000 -0.00036 34 2PY 0.02609 0.00000 0.00446 0.00000 -0.00093 35 2PZ 0.00000 0.00000 0.00000 0.00043 0.00000 36 3S 0.00899 -0.01357 -0.02487 0.00000 -0.00283 37 3PX 0.00442 0.00641 0.00167 0.00000 -0.00087 38 3PY 0.02760 -0.00526 -0.00005 0.00000 -0.00231 39 3PZ 0.00000 0.00000 0.00000 0.00632 0.00000 40 4XX -0.00012 -0.00019 0.00033 0.00000 0.00002 41 4YY 0.00143 0.00061 0.00050 0.00000 -0.00007 42 4ZZ -0.00099 -0.00016 -0.00077 0.00000 0.00000 43 4XY 0.00071 -0.00001 0.00024 0.00000 -0.00002 44 4XZ 0.00000 0.00000 0.00000 0.00014 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00076 0.00000 46 4 H 1S -0.00197 -0.00011 -0.00198 -0.00094 0.00000 47 2S -0.00736 0.00036 -0.00296 -0.00529 0.00003 48 5 C 1S 0.00009 0.00023 0.00005 0.00000 0.00000 49 2S -0.00172 -0.00269 -0.00101 0.00000 0.00004 50 2PX -0.00330 0.00176 -0.00150 0.00000 0.00024 51 2PY -0.00104 -0.00116 0.00059 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 -0.00013 0.00000 53 3S -0.00952 -0.01321 -0.00204 0.00000 0.00034 54 3PX -0.00962 0.00329 -0.00111 0.00000 0.00114 55 3PY -0.00237 -0.00409 0.00308 0.00000 -0.00019 56 3PZ 0.00000 0.00000 0.00000 -0.00071 0.00000 57 4XX 0.00023 0.00014 0.00008 0.00000 0.00000 58 4YY -0.00017 -0.00001 -0.00004 0.00000 0.00000 59 4ZZ 0.00009 -0.00009 0.00006 0.00000 0.00000 60 4XY 0.00005 0.00006 -0.00003 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00004 0.00000 62 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 63 6 H 1S -0.00198 -0.00011 -0.00198 -0.00094 0.00000 64 2S -0.00736 0.00036 -0.00296 -0.00529 0.00003 65 7 H 1S 0.00009 -0.00010 0.00011 -0.00001 0.00000 66 2S 0.00124 0.00052 0.00085 -0.00008 -0.00003 67 8 H 1S 0.00009 -0.00010 0.00011 -0.00001 0.00000 68 2S 0.00124 0.00052 0.00085 -0.00008 -0.00003 69 9 N 1S 0.00101 0.00157 -0.00029 0.00000 0.00007 70 2S -0.01441 -0.01453 0.00222 0.00000 -0.00123 71 2PX 0.01091 0.00184 0.01189 0.00000 -0.00050 72 2PY 0.01569 0.02142 -0.00175 0.00000 0.00073 73 2PZ 0.00000 0.00000 0.00000 0.03659 0.00000 74 3S -0.04803 -0.04082 -0.00015 0.00000 -0.00400 75 3PX 0.01126 0.00463 0.00775 0.00000 -0.00140 76 3PY 0.02000 0.02550 0.00709 0.00000 0.00268 77 3PZ 0.00000 0.00000 0.00000 0.07085 0.00000 78 4XX -0.00183 -0.00013 -0.00051 0.00000 0.00010 79 4YY 0.00439 0.00368 -0.00124 0.00000 0.00000 80 4ZZ -0.00025 -0.00038 0.00093 0.00000 0.00000 81 4XY 0.00066 0.00011 0.00003 0.00000 -0.00005 82 4XZ 0.00000 0.00000 0.00000 0.00023 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00199 0.00000 84 10 C 1S 0.00029 0.00016 0.00008 0.00000 0.00000 85 2S -0.00410 0.00060 -0.00096 0.00000 0.00019 86 2PX -0.00889 0.00342 -0.00504 0.00000 0.00083 87 2PY -0.00139 0.00003 -0.00123 0.00000 0.00004 88 2PZ 0.00000 0.00000 0.00000 -0.00190 0.00000 89 3S -0.01067 0.00772 -0.00205 0.00000 0.00138 90 3PX -0.01516 0.00144 -0.00472 0.00000 0.00210 91 3PY -0.00269 0.00137 -0.00293 0.00000 0.00007 92 3PZ 0.00000 0.00000 0.00000 0.00064 0.00000 93 4XX -0.00017 0.00054 -0.00044 0.00000 0.00002 94 4YY -0.00006 -0.00047 0.00013 0.00000 0.00000 95 4ZZ 0.00029 0.00003 0.00006 0.00000 0.00000 96 4XY 0.00021 0.00037 0.00000 0.00000 -0.00001 97 4XZ 0.00000 0.00000 0.00000 0.00055 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 99 11 H 1S 0.00025 0.00007 0.00001 -0.00035 0.00000 100 2S 0.00251 0.00020 0.00029 -0.00273 -0.00011 101 12 H 1S 0.00025 0.00007 0.00001 -0.00035 0.00000 102 2S 0.00251 0.00020 0.00029 -0.00273 -0.00011 103 13 H 1S -0.00614 -0.00291 0.00171 0.00000 -0.00007 104 2S -0.00786 0.00088 0.00045 0.00000 -0.00111 11 12 13 14 15 11 4YY 0.00360 12 4ZZ 0.00027 0.00142 13 4XY 0.00000 0.00000 0.00271 14 4XZ 0.00000 0.00000 0.00000 0.00240 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00132 16 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S -0.00037 -0.00018 0.00003 0.00000 0.00000 18 2PX -0.00121 -0.00065 -0.00001 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00292 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00412 -0.00002 21 3S -0.00357 -0.00099 0.00005 0.00000 0.00000 22 3PX -0.00662 -0.00311 -0.00003 0.00000 0.00000 23 3PY 0.00000 -0.00001 0.00339 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00638 -0.00003 25 4XX -0.00011 -0.00014 0.00000 0.00000 0.00000 26 4YY 0.00005 0.00001 0.00001 0.00000 0.00000 27 4ZZ 0.00002 0.00003 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00003 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00022 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00001 0.00003 31 3 C 1S -0.00009 0.00000 -0.00009 0.00000 0.00000 32 2S 0.00176 -0.00011 0.00150 0.00000 0.00000 33 2PX 0.00193 -0.00004 0.00000 0.00000 0.00000 34 2PY 0.00046 -0.00024 0.00251 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00025 0.00117 36 3S 0.00606 0.00051 0.00144 0.00000 0.00000 37 3PX 0.00179 0.00011 -0.00001 0.00000 0.00000 38 3PY 0.00197 0.00026 0.00049 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00036 0.00048 40 4XX -0.00009 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00003 -0.00005 0.00000 0.00000 42 4ZZ 0.00002 0.00001 -0.00002 0.00000 0.00000 43 4XY -0.00001 -0.00002 0.00002 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 45 4YZ 0.00000 0.00000 0.00000 0.00002 -0.00018 46 4 H 1S 0.00005 0.00000 0.00000 0.00000 0.00006 47 2S 0.00005 0.00003 -0.00008 -0.00002 0.00035 48 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00000 0.00002 0.00000 0.00000 50 2PX -0.00003 0.00000 0.00010 0.00000 0.00000 51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 3S 0.00010 0.00001 0.00003 0.00000 0.00000 54 3PX -0.00052 -0.00007 0.00005 0.00000 0.00000 55 3PY 0.00017 0.00001 -0.00002 0.00000 0.00000 56 3PZ 0.00000 0.00000 0.00000 0.00002 -0.00001 57 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 58 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00005 0.00000 0.00000 0.00000 0.00006 64 2S 0.00005 0.00003 -0.00008 -0.00002 0.00035 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 69 9 N 1S -0.00037 0.00000 -0.00035 0.00000 0.00000 70 2S 0.00435 -0.00042 0.00317 0.00000 0.00000 71 2PX 0.00486 -0.00026 -0.00007 0.00000 0.00000 72 2PY -0.00455 -0.00084 0.00420 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00214 0.00342 74 3S 0.00943 -0.00137 0.00178 0.00000 0.00000 75 3PX 0.00230 -0.00050 0.00004 0.00000 0.00000 76 3PY -0.00524 -0.00192 0.00049 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00179 0.00265 78 4XX -0.00033 0.00002 -0.00001 0.00000 0.00000 79 4YY -0.00037 -0.00009 0.00009 0.00000 0.00000 80 4ZZ 0.00001 0.00005 -0.00010 0.00000 0.00000 81 4XY 0.00025 -0.00007 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 83 4YZ 0.00000 0.00000 0.00000 0.00029 0.00034 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00003 0.00000 0.00003 0.00000 0.00000 86 2PX -0.00014 0.00000 0.00018 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 89 3S -0.00074 0.00008 0.00003 0.00000 0.00000 90 3PX -0.00094 0.00013 0.00004 0.00000 0.00000 91 3PY 0.00001 0.00000 -0.00004 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.00000 0.00016 0.00004 93 4XX 0.00000 0.00000 0.00003 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00002 0.00000 -0.00001 -0.00003 -0.00002 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00002 0.00000 -0.00001 -0.00003 -0.00002 103 13 H 1S 0.00004 0.00000 0.00038 0.00000 0.00000 104 2S 0.00068 0.00016 0.00043 0.00000 0.00000 16 17 18 19 20 16 2 O 1S 2.07444 17 2S -0.04154 0.50738 18 2PX 0.00000 0.00000 0.58518 19 2PY 0.00000 0.00000 0.00000 0.64627 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.79945 21 3S -0.03905 0.43843 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.17479 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.18568 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.29220 25 4XX -0.00056 0.00031 0.00000 0.00000 0.00000 26 4YY -0.00059 0.00153 0.00000 0.00000 0.00000 27 4ZZ -0.00041 -0.00496 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 -0.00003 -0.00002 0.00000 33 2PX 0.00000 -0.00002 -0.00011 -0.00007 0.00000 34 2PY 0.00000 -0.00001 -0.00009 -0.00002 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 36 3S -0.00001 0.00012 -0.00340 -0.00171 0.00000 37 3PX 0.00001 -0.00013 -0.00157 -0.00024 0.00000 38 3PY -0.00001 0.00004 -0.00314 -0.00062 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00073 40 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00004 0.00005 0.00000 0.00010 48 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 3S 0.00000 -0.00001 0.00005 0.00001 0.00000 54 3PX 0.00000 0.00000 0.00015 0.00004 0.00000 55 3PY 0.00000 -0.00001 -0.00001 0.00000 0.00000 56 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 58 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00004 0.00005 0.00000 0.00010 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00001 -0.00003 -0.00001 0.00000 71 2PX 0.00000 -0.00004 -0.00009 -0.00003 0.00000 72 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 74 3S 0.00012 -0.00206 0.00018 -0.00197 0.00000 75 3PX 0.00010 -0.00140 0.00008 -0.00159 0.00000 76 3PY 0.00001 -0.00047 0.00170 -0.00029 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00220 78 4XX 0.00000 0.00001 0.00004 0.00001 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00003 0.00006 0.00001 0.00000 90 3PX 0.00000 0.00008 0.00014 0.00003 0.00000 91 3PY 0.00000 0.00000 -0.00002 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S -0.00109 0.01828 0.00931 0.08152 0.00000 104 2S 0.00101 -0.01366 0.00280 0.02238 0.00000 21 22 23 24 25 21 3S 0.71608 22 3PX 0.00000 0.21878 23 3PY 0.00000 0.00000 0.21342 24 3PZ 0.00000 0.00000 0.00000 0.42786 25 4XX -0.00080 0.00000 0.00000 0.00000 0.00133 26 4YY -0.00550 0.00000 0.00000 0.00000 -0.00023 27 4ZZ -0.00586 0.00000 0.00000 0.00000 -0.00003 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00001 0.00005 0.00002 0.00000 0.00000 32 2S -0.00023 -0.00144 -0.00073 0.00000 0.00000 33 2PX -0.00100 -0.00310 -0.00192 0.00000 0.00001 34 2PY -0.00024 -0.00262 -0.00039 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00030 0.00000 36 3S -0.00112 -0.01930 -0.00786 0.00000 -0.00019 37 3PX -0.00430 -0.00605 -0.00173 0.00000 0.00000 38 3PY -0.00063 -0.01307 -0.00110 0.00000 -0.00015 39 3PZ 0.00000 0.00000 0.00000 -0.00410 0.00000 40 4XX 0.00000 0.00023 0.00013 0.00000 0.00000 41 4YY 0.00002 -0.00006 -0.00002 0.00000 0.00000 42 4ZZ 0.00000 0.00001 -0.00001 0.00000 0.00000 43 4XY -0.00003 0.00000 -0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 0.00000 -0.00008 -0.00004 0.00000 47 2S 0.00040 0.00063 -0.00003 0.00088 0.00000 48 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00001 0.00000 0.00000 0.00000 50 2PX 0.00001 0.00005 0.00001 0.00000 0.00000 51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 3S -0.00035 0.00058 0.00020 0.00000 0.00000 54 3PX 0.00008 0.00180 0.00043 0.00000 0.00000 55 3PY -0.00013 -0.00017 0.00001 0.00000 0.00000 56 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 57 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 58 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 -0.00008 -0.00004 0.00000 64 2S 0.00040 0.00063 -0.00003 0.00088 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00002 -0.00001 0.00001 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 -0.00002 -0.00001 0.00001 0.00000 69 9 N 1S 0.00006 0.00008 0.00002 0.00000 0.00000 70 2S -0.00137 -0.00187 -0.00026 0.00000 0.00001 71 2PX -0.00342 -0.00310 -0.00092 0.00000 0.00005 72 2PY 0.00145 0.00204 -0.00008 0.00000 0.00001 73 2PZ 0.00000 0.00000 0.00000 -0.00207 0.00000 74 3S -0.02211 -0.00175 -0.00791 0.00000 0.00016 75 3PX -0.01284 -0.00111 -0.00488 0.00000 0.00036 76 3PY 0.00552 0.01140 0.00023 0.00000 0.00011 77 3PZ 0.00000 0.00000 0.00000 -0.01415 0.00000 78 4XX 0.00036 0.00059 0.00009 0.00000 0.00000 79 4YY 0.00021 0.00007 0.00005 0.00000 0.00000 80 4ZZ 0.00001 -0.00009 0.00004 0.00000 0.00000 81 4XY -0.00021 0.00006 -0.00003 0.00000 0.00001 82 4XZ 0.00000 0.00000 0.00000 0.00007 0.00000 83 4YZ 0.00000 0.00000 0.00000 -0.00012 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00001 0.00004 0.00000 0.00000 0.00000 86 2PX 0.00007 0.00015 0.00001 0.00000 0.00000 87 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00066 0.00097 0.00006 0.00000 0.00000 90 3PX 0.00143 0.00130 0.00022 0.00000 -0.00003 91 3PY 0.00006 -0.00005 -0.00003 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.00000 -0.00015 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00003 -0.00007 0.00000 0.00006 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00003 -0.00007 0.00000 0.00006 0.00000 103 13 H 1S 0.00969 0.00550 0.09342 0.00000 -0.00129 104 2S -0.05189 0.00285 0.04109 0.00000 -0.00134 26 27 28 29 30 26 4YY 0.00435 27 4ZZ -0.00016 0.00056 28 4XY 0.00000 0.00000 0.00188 29 4XZ 0.00000 0.00000 0.00000 0.00082 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00164 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX -0.00001 0.00000 0.00002 0.00000 0.00000 34 2PY -0.00001 0.00000 0.00001 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00013 0.00013 -0.00014 0.00000 0.00000 37 3PX 0.00013 0.00003 0.00010 0.00000 0.00000 38 3PY -0.00009 0.00006 -0.00002 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 -0.00001 0.00000 0.00002 48 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 3S 0.00001 0.00000 0.00000 0.00000 0.00000 54 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 55 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 58 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 -0.00001 0.00000 0.00002 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00001 0.00000 0.00002 0.00000 0.00000 71 2PX 0.00002 0.00000 0.00005 0.00000 0.00000 72 2PY -0.00001 0.00000 0.00002 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00001 0.00001 74 3S 0.00061 0.00005 -0.00010 0.00000 0.00000 75 3PX 0.00045 0.00000 0.00005 0.00000 0.00000 76 3PY -0.00008 -0.00015 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00009 0.00015 78 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S -0.00001 0.00000 0.00000 0.00000 0.00000 90 3PX -0.00002 0.00000 -0.00001 0.00000 0.00000 91 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.01405 -0.00086 0.00051 0.00000 0.00000 104 2S 0.00637 -0.00042 0.00001 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05153 32 2S -0.01171 0.30460 33 2PX 0.00000 0.00000 0.38711 34 2PY 0.00000 0.00000 0.00000 0.39705 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.40552 36 3S -0.03712 0.24588 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.10813 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.11521 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.10826 40 4XX -0.00120 -0.00448 0.00000 0.00000 0.00000 41 4YY -0.00135 -0.00190 0.00000 0.00000 0.00000 42 4ZZ -0.00146 0.00075 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00167 0.02745 0.00480 0.02835 0.06327 47 2S -0.00052 0.00993 0.00266 0.01770 0.03994 48 5 C 1S 0.00000 -0.00014 -0.00099 -0.00011 0.00000 49 2S -0.00014 0.00380 0.02069 0.00233 0.00000 50 2PX -0.00104 0.02256 0.06345 0.00720 0.00000 51 2PY -0.00010 0.00233 0.01084 -0.00027 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00007 53 3S 0.00011 0.00422 0.02353 0.00224 0.00000 54 3PX -0.00136 0.01955 0.02641 0.00064 0.00000 55 3PY -0.00003 0.00085 0.00715 0.00031 0.00000 56 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00305 57 4XX -0.00009 0.00210 0.00149 0.00090 0.00000 58 4YY 0.00000 -0.00019 -0.00045 0.00001 0.00000 59 4ZZ 0.00000 -0.00024 -0.00057 -0.00005 0.00000 60 4XY -0.00003 0.00058 0.00110 0.00022 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00104 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00009 63 6 H 1S -0.00167 0.02745 0.00481 0.02837 0.06325 64 2S -0.00052 0.00993 0.00266 0.01771 0.03993 65 7 H 1S 0.00000 -0.00012 -0.00035 0.00000 -0.00009 66 2S 0.00012 -0.00217 -0.00480 -0.00005 -0.00124 67 8 H 1S 0.00000 -0.00012 -0.00035 0.00000 -0.00009 68 2S 0.00012 -0.00217 -0.00480 -0.00005 -0.00124 69 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00003 0.00000 -0.00012 0.00000 71 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 72 2PY 0.00000 -0.00021 -0.00001 -0.00093 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 74 3S 0.00001 -0.00023 0.00007 -0.00082 0.00000 75 3PX 0.00000 -0.00004 -0.00069 -0.00006 0.00000 76 3PY 0.00026 -0.00443 -0.00011 -0.01116 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00090 78 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00005 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00007 -0.00003 -0.00028 0.00000 86 2PX 0.00000 -0.00010 0.00003 -0.00033 0.00000 87 2PY 0.00000 -0.00018 -0.00034 -0.00031 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00006 -0.00131 -0.00010 -0.00334 0.00000 90 3PX 0.00004 -0.00072 0.00005 -0.00023 0.00000 91 3PY 0.00014 -0.00280 -0.00305 -0.00335 0.00000 92 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 93 4XX 0.00000 -0.00001 0.00000 -0.00002 0.00000 94 4YY 0.00000 0.00001 0.00003 0.00005 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00001 0.00005 0.00004 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00009 0.00012 0.00018 0.00003 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00009 0.00012 0.00018 0.00003 103 13 H 1S 0.00000 -0.00002 -0.00008 -0.00001 0.00000 104 2S 0.00001 -0.00016 -0.00008 -0.00022 0.00000 36 37 38 39 40 36 3S 0.41210 37 3PX 0.00000 0.10213 38 3PY 0.00000 0.00000 0.11790 39 3PZ 0.00000 0.00000 0.00000 0.09355 40 4XX -0.00327 0.00000 0.00000 0.00000 0.00108 41 4YY -0.00131 0.00000 0.00000 0.00000 -0.00004 42 4ZZ 0.00063 0.00000 0.00000 0.00000 -0.00014 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.03145 0.00396 0.01932 0.04112 -0.00086 47 2S -0.00182 0.00324 0.01977 0.03778 -0.00151 48 5 C 1S 0.00003 -0.00112 -0.00025 0.00000 -0.00009 49 2S 0.00570 0.01547 0.00326 0.00000 0.00205 50 2PX 0.02447 0.02606 0.00235 0.00000 0.00083 51 2PY 0.00038 0.01101 0.00013 0.00000 0.00075 52 2PZ 0.00000 0.00000 0.00000 -0.00075 0.00000 53 3S 0.00709 0.00990 0.00377 0.00000 0.00299 54 3PX 0.01031 0.00970 -0.00235 0.00000 0.00053 55 3PY -0.00503 0.00986 0.00405 0.00000 0.00047 56 3PZ 0.00000 0.00000 0.00000 -0.00468 0.00000 57 4XX 0.00310 0.00134 0.00059 0.00000 0.00000 58 4YY -0.00079 -0.00106 -0.00032 0.00000 -0.00006 59 4ZZ -0.00092 -0.00108 -0.00001 0.00000 0.00001 60 4XY 0.00035 0.00018 0.00025 0.00000 -0.00002 61 4XZ 0.00000 0.00000 0.00000 0.00071 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00006 0.00000 63 6 H 1S 0.03145 0.00396 0.01933 0.04111 -0.00086 64 2S -0.00181 0.00324 0.01978 0.03776 -0.00151 65 7 H 1S -0.00183 -0.00245 0.00004 -0.00076 0.00004 66 2S -0.00743 -0.00674 -0.00005 -0.00264 0.00009 67 8 H 1S -0.00183 -0.00245 0.00004 -0.00076 0.00004 68 2S -0.00743 -0.00674 -0.00005 -0.00264 0.00009 69 9 N 1S -0.00006 0.00000 -0.00007 0.00000 0.00000 70 2S 0.00078 0.00003 0.00042 0.00000 0.00000 71 2PX -0.00010 -0.00026 -0.00009 0.00000 0.00000 72 2PY -0.01062 -0.00026 -0.01364 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00049 0.00000 74 3S 0.01004 0.00040 0.00807 0.00000 0.00006 75 3PX -0.00026 -0.00126 -0.00018 0.00000 0.00000 76 3PY -0.04390 -0.00066 -0.03498 0.00000 -0.00023 77 3PZ 0.00000 0.00000 0.00000 0.00166 0.00000 78 4XX -0.00013 0.00000 -0.00035 0.00000 0.00000 79 4YY -0.00089 -0.00003 -0.00071 0.00000 0.00000 80 4ZZ 0.00016 0.00000 0.00019 0.00000 0.00000 81 4XY -0.00001 -0.00008 -0.00001 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00009 0.00000 84 10 C 1S 0.00009 0.00002 0.00018 0.00000 0.00000 85 2S -0.00249 -0.00057 -0.00394 0.00000 0.00000 86 2PX -0.00304 0.00012 -0.00316 0.00000 0.00000 87 2PY -0.00154 -0.00496 -0.00169 0.00000 -0.00001 88 2PZ 0.00000 0.00000 0.00000 -0.00046 0.00000 89 3S -0.01135 0.00007 -0.01233 0.00000 -0.00010 90 3PX -0.00433 -0.00001 -0.00139 0.00000 0.00002 91 3PY -0.00709 -0.00820 -0.00471 0.00000 -0.00025 92 3PZ 0.00000 0.00000 0.00000 -0.00026 0.00000 93 4XX -0.00028 0.00005 -0.00030 0.00000 0.00000 94 4YY 0.00035 -0.00010 0.00043 0.00000 0.00000 95 4ZZ 0.00007 0.00011 0.00001 0.00000 0.00000 96 4XY -0.00005 0.00015 -0.00005 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00004 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 99 11 H 1S 0.00004 0.00018 0.00002 -0.00004 0.00000 100 2S 0.00096 0.00116 0.00098 -0.00034 0.00000 101 12 H 1S 0.00004 0.00018 0.00002 -0.00004 0.00000 102 2S 0.00096 0.00115 0.00098 -0.00034 0.00000 103 13 H 1S -0.00109 0.00034 -0.00030 0.00000 0.00000 104 2S -0.00161 0.00202 -0.00064 0.00000 -0.00003 41 42 43 44 45 41 4YY 0.00064 42 4ZZ 0.00000 0.00106 43 4XY 0.00000 0.00000 0.00116 44 4XZ 0.00000 0.00000 0.00000 0.00076 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00147 46 4 H 1S -0.00020 0.00256 0.00033 0.00078 0.00306 47 2S -0.00011 0.00238 0.00006 0.00017 0.00075 48 5 C 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 49 2S -0.00021 -0.00022 0.00052 0.00000 0.00000 50 2PX -0.00044 -0.00047 0.00123 0.00000 0.00000 51 2PY 0.00000 -0.00005 0.00031 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00115 0.00014 53 3S -0.00087 -0.00081 0.00033 0.00000 0.00000 54 3PX -0.00080 -0.00066 0.00024 0.00000 0.00000 55 3PY -0.00014 -0.00012 0.00037 0.00000 0.00000 56 3PZ 0.00000 0.00000 0.00000 0.00081 0.00012 57 4XX -0.00001 -0.00002 -0.00003 0.00000 0.00000 58 4YY 0.00000 0.00001 -0.00001 0.00000 0.00000 59 4ZZ 0.00000 0.00000 -0.00002 0.00000 0.00000 60 4XY 0.00000 0.00001 -0.00002 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 -0.00016 -0.00005 62 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 63 6 H 1S -0.00020 0.00256 0.00034 0.00078 0.00306 64 2S -0.00011 0.00238 0.00006 0.00017 0.00075 65 7 H 1S 0.00000 0.00000 0.00000 0.00005 0.00000 66 2S 0.00003 0.00004 -0.00002 0.00023 0.00001 67 8 H 1S 0.00000 0.00000 0.00000 0.00005 0.00000 68 2S 0.00003 0.00004 -0.00002 0.00023 0.00001 69 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00008 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 74 3S -0.00011 0.00004 0.00000 0.00000 0.00000 75 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 76 3PY 0.00074 0.00009 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00000 0.00033 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00002 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00001 0.00000 0.00002 0.00000 0.00000 86 2PX 0.00001 0.00000 0.00001 0.00000 0.00000 87 2PY 0.00004 0.00000 0.00012 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00006 0.00007 0.00013 0.00000 0.00000 90 3PX -0.00002 -0.00003 0.00001 0.00000 0.00000 91 3PY 0.00024 0.00012 0.00028 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00002 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00001 0.00000 -0.00002 0.00000 -0.00001 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00000 -0.00002 0.00000 -0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00002 -0.00001 0.00000 0.00000 46 47 48 49 50 46 4 H 1S 0.21285 47 2S 0.10824 0.15053 48 5 C 1S 0.00000 0.00010 2.05126 49 2S -0.00010 -0.00170 -0.01184 0.30598 50 2PX -0.00020 -0.00328 0.00000 0.00000 0.38277 51 2PY -0.00009 -0.00110 0.00000 0.00000 0.00000 52 2PZ -0.00010 -0.00160 0.00000 0.00000 0.00000 53 3S -0.00132 -0.00448 -0.03477 0.23318 0.00000 54 3PX -0.00091 -0.00372 0.00000 0.00000 0.09671 55 3PY -0.00087 -0.00167 0.00000 0.00000 0.00000 56 3PZ -0.00129 -0.00421 0.00000 0.00000 0.00000 57 4XX 0.00000 -0.00021 -0.00132 -0.00229 0.00000 58 4YY 0.00001 0.00021 -0.00123 -0.00413 0.00000 59 4ZZ 0.00000 0.00004 -0.00146 0.00094 0.00000 60 4XY 0.00002 0.00003 0.00000 0.00000 0.00000 61 4XZ 0.00004 0.00019 0.00000 0.00000 0.00000 62 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 63 6 H 1S -0.00048 -0.00769 0.00000 -0.00010 -0.00020 64 2S -0.00769 -0.02511 0.00010 -0.00170 -0.00328 65 7 H 1S -0.00003 -0.00140 -0.00173 0.02826 0.02306 66 2S -0.00119 -0.00529 -0.00065 0.01134 0.01413 67 8 H 1S 0.00000 0.00035 -0.00173 0.02826 0.02304 68 2S 0.00030 0.00302 -0.00065 0.01134 0.01412 69 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00003 0.00000 0.00000 -0.00004 71 2PX 0.00000 0.00000 0.00000 -0.00004 -0.00005 72 2PY 0.00000 0.00038 0.00000 -0.00011 -0.00015 73 2PZ 0.00000 -0.00024 0.00000 0.00000 0.00000 74 3S 0.00001 -0.00020 -0.00003 0.00045 -0.00098 75 3PX 0.00000 -0.00004 0.00003 -0.00080 -0.00099 76 3PY 0.00014 0.00278 0.00014 -0.00299 -0.00209 77 3PZ -0.00011 -0.00191 0.00000 0.00000 0.00000 78 4XX 0.00000 0.00001 0.00000 0.00000 0.00001 79 4YY 0.00000 0.00002 0.00000 -0.00001 -0.00001 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 -0.00011 -0.00001 85 2S 0.00000 0.00014 -0.00011 0.00300 0.00015 86 2PX 0.00000 0.00009 -0.00001 0.00012 0.00052 87 2PY 0.00000 0.00025 -0.00103 0.02199 0.00035 88 2PZ 0.00000 0.00006 0.00000 0.00000 0.00000 89 3S 0.00007 0.00111 0.00052 -0.00041 0.00022 90 3PX -0.00002 0.00010 0.00001 -0.00017 0.00042 91 3PY 0.00021 0.00183 -0.00122 0.01648 -0.00046 92 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 93 4XX 0.00000 0.00001 0.00000 -0.00026 0.00001 94 4YY 0.00000 -0.00002 -0.00011 0.00261 0.00009 95 4ZZ 0.00000 0.00000 0.00000 -0.00021 0.00000 96 4XY 0.00000 -0.00001 0.00000 0.00006 0.00085 97 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 98 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 -0.00001 0.00000 -0.00011 -0.00001 100 2S -0.00001 -0.00032 0.00011 -0.00180 -0.00008 101 12 H 1S 0.00000 0.00002 0.00000 -0.00011 -0.00001 102 2S 0.00001 0.00044 0.00011 -0.00180 -0.00008 103 13 H 1S 0.00000 0.00009 0.00000 0.00000 0.00000 104 2S 0.00017 0.00085 0.00000 0.00000 -0.00001 51 52 53 54 55 51 2PY 0.38589 52 2PZ 0.00000 0.41160 53 3S 0.00000 0.00000 0.31486 54 3PX 0.00000 0.00000 0.00000 0.08082 55 3PY 0.10714 0.00000 0.00000 0.00000 0.09784 56 3PZ 0.00000 0.11026 0.00000 0.00000 0.00000 57 4XX 0.00000 0.00000 -0.00200 0.00000 0.00000 58 4YY 0.00000 0.00000 -0.00197 0.00000 0.00000 59 4ZZ 0.00000 0.00000 0.00087 0.00000 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S -0.00009 -0.00010 -0.00132 -0.00091 -0.00087 64 2S -0.00110 -0.00160 -0.00449 -0.00373 -0.00167 65 7 H 1S 0.01031 0.06496 0.03178 0.01509 0.00711 66 2S 0.00672 0.04089 0.00326 0.01413 0.00779 67 8 H 1S 0.01030 0.06499 0.03178 0.01507 0.00711 68 2S 0.00671 0.04091 0.00326 0.01411 0.00779 69 9 N 1S 0.00000 0.00000 -0.00007 0.00006 -0.00011 70 2S -0.00001 0.00000 0.00105 -0.00099 0.00133 71 2PX -0.00019 0.00000 -0.00138 -0.00026 -0.00330 72 2PY -0.00025 0.00000 -0.00426 0.00034 -0.00412 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00065 0.00000 0.01323 -0.00381 0.00980 75 3PX -0.00153 0.00000 -0.00466 -0.00099 -0.00558 76 3PY -0.00419 0.00000 -0.01715 0.00146 -0.01136 77 3PZ 0.00000 -0.00008 0.00000 0.00000 0.00000 78 4XX 0.00000 0.00000 -0.00003 0.00009 -0.00014 79 4YY -0.00003 0.00000 -0.00056 0.00001 -0.00047 80 4ZZ 0.00000 0.00000 0.00004 -0.00003 0.00003 81 4XY 0.00007 0.00000 0.00000 0.00000 0.00009 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S -0.00099 0.00000 0.00039 -0.00005 -0.00135 85 2S 0.02223 0.00000 0.00061 0.00062 0.01808 86 2PX 0.00074 0.00000 0.00019 0.00060 0.00090 87 2PY 0.07644 0.00000 0.03693 0.00024 0.03703 88 2PZ 0.00000 -0.00016 0.00000 0.00000 0.00000 89 3S 0.02287 0.00000 -0.01717 0.00088 0.01219 90 3PX 0.00048 0.00000 -0.00023 -0.00062 0.00059 91 3PY 0.03127 0.00000 0.02674 -0.00025 0.01449 92 3PZ 0.00000 -0.00191 0.00000 0.00000 0.00000 93 4XX -0.00083 0.00000 -0.00143 -0.00003 -0.00222 94 4YY 0.00289 0.00000 0.00433 0.00002 0.00255 95 4ZZ -0.00055 0.00000 -0.00118 0.00001 -0.00133 96 4XY 0.00012 0.00000 0.00009 0.00064 0.00005 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00112 0.00000 0.00000 0.00000 99 11 H 1S -0.00036 -0.00009 -0.00271 -0.00019 -0.00374 100 2S -0.00491 -0.00136 -0.00797 -0.00019 -0.00987 101 12 H 1S -0.00036 -0.00009 -0.00271 -0.00019 -0.00374 102 2S -0.00491 -0.00136 -0.00797 -0.00019 -0.00987 103 13 H 1S 0.00000 0.00000 0.00001 0.00003 0.00000 104 2S 0.00000 0.00000 0.00019 0.00017 0.00000 56 57 58 59 60 56 3PZ 0.09183 57 4XX 0.00000 0.00092 58 4YY 0.00000 -0.00010 0.00120 59 4ZZ 0.00000 -0.00003 -0.00012 0.00105 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00079 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S -0.00129 0.00000 0.00001 0.00000 0.00002 64 2S -0.00421 -0.00021 0.00021 0.00004 0.00003 65 7 H 1S 0.04319 -0.00044 -0.00085 0.00260 0.00048 66 2S 0.04283 -0.00048 -0.00132 0.00245 0.00009 67 8 H 1S 0.04321 -0.00044 -0.00085 0.00261 0.00048 68 2S 0.04285 -0.00048 -0.00132 0.00245 0.00009 69 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00002 72 2PY 0.00000 0.00000 0.00001 0.00000 0.00002 73 2PZ -0.00007 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 -0.00004 0.00000 0.00004 -0.00002 75 3PX 0.00000 -0.00002 0.00003 0.00004 0.00017 76 3PY 0.00000 -0.00007 0.00009 0.00003 0.00020 77 3PZ -0.00010 0.00000 0.00000 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 82 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 -0.00010 0.00000 0.00000 85 2S 0.00000 -0.00022 0.00255 -0.00022 0.00001 86 2PX 0.00000 0.00000 0.00005 0.00000 0.00074 87 2PY 0.00000 -0.00062 0.00251 -0.00055 0.00011 88 2PZ -0.00048 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 -0.00086 0.00324 -0.00089 0.00001 90 3PX 0.00000 0.00000 0.00007 -0.00001 0.00047 91 3PY 0.00000 -0.00151 0.00177 -0.00094 0.00003 92 3PZ -0.00270 0.00000 0.00000 0.00000 0.00000 93 4XX 0.00000 0.00000 -0.00003 0.00000 0.00000 94 4YY 0.00000 -0.00001 -0.00003 -0.00001 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 -0.00001 0.00000 -0.00007 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00075 0.00000 0.00000 0.00000 0.00000 99 11 H 1S -0.00070 0.00000 0.00002 0.00000 0.00001 100 2S -0.00267 0.00010 -0.00008 0.00005 0.00003 101 12 H 1S -0.00070 0.00000 0.00002 0.00000 0.00001 102 2S -0.00267 0.00010 -0.00008 0.00005 0.00003 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 4XZ 0.00126 62 4YZ 0.00000 0.00082 63 6 H 1S 0.00004 0.00000 0.21285 64 2S 0.00019 -0.00001 0.10824 0.15053 65 7 H 1S 0.00259 0.00124 0.00000 0.00035 0.21417 66 2S 0.00057 0.00027 0.00030 0.00302 0.10834 67 8 H 1S 0.00259 0.00124 -0.00003 -0.00140 -0.00049 68 2S 0.00057 0.00027 -0.00120 -0.00529 -0.00712 69 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00003 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00038 0.00000 73 2PZ 0.00000 0.00000 0.00000 -0.00024 0.00000 74 3S 0.00000 0.00000 0.00001 -0.00020 0.00002 75 3PX 0.00000 0.00000 0.00000 -0.00004 0.00006 76 3PY 0.00000 0.00000 0.00014 0.00278 0.00006 77 3PZ 0.00002 0.00001 -0.00011 -0.00191 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00014 -0.00011 86 2PX 0.00000 0.00000 0.00000 0.00009 -0.00003 87 2PY 0.00000 0.00000 0.00000 0.00025 -0.00029 88 2PZ 0.00001 0.00111 0.00000 0.00006 -0.00010 89 3S 0.00000 0.00000 0.00007 0.00111 -0.00165 90 3PX 0.00000 0.00000 -0.00002 0.00010 -0.00036 91 3PY 0.00000 0.00000 0.00021 0.00183 -0.00180 92 3PZ 0.00001 0.00073 0.00000 0.00001 -0.00097 93 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 94 4YY 0.00000 0.00000 0.00000 -0.00002 0.00001 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 -0.00001 0.00002 97 4XZ 0.00000 0.00001 0.00000 -0.00001 0.00000 98 4YZ -0.00001 -0.00016 0.00000 -0.00001 0.00004 99 11 H 1S 0.00000 0.00004 0.00000 0.00002 0.00000 100 2S -0.00001 0.00022 0.00001 0.00044 0.00032 101 12 H 1S 0.00000 0.00004 0.00000 -0.00001 -0.00003 102 2S -0.00001 0.00022 -0.00001 -0.00032 -0.00120 103 13 H 1S 0.00000 0.00000 0.00000 0.00009 0.00000 104 2S 0.00000 0.00000 0.00017 0.00085 0.00000 66 67 68 69 70 66 2S 0.14156 67 8 H 1S -0.00712 0.21417 68 2S -0.01945 0.10834 0.14156 69 9 N 1S 0.00000 0.00000 0.00000 2.06762 70 2S 0.00000 0.00000 0.00000 -0.02870 0.40963 71 2PX 0.00014 0.00000 0.00014 0.00000 0.00000 72 2PY 0.00019 0.00000 0.00019 0.00000 0.00000 73 2PZ -0.00003 0.00000 -0.00003 0.00000 0.00000 74 3S -0.00032 0.00002 -0.00032 -0.04277 0.40633 75 3PX 0.00093 0.00006 0.00092 0.00000 0.00000 76 3PY 0.00166 0.00006 0.00166 0.00000 0.00000 77 3PZ -0.00015 0.00000 -0.00015 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00071 -0.00270 79 4YY 0.00002 0.00000 0.00002 -0.00036 -0.01137 80 4ZZ 0.00000 0.00000 0.00000 -0.00054 -0.00758 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S 0.00009 0.00000 0.00009 0.00000 -0.00004 85 2S -0.00165 -0.00011 -0.00165 -0.00008 0.00171 86 2PX -0.00042 -0.00003 -0.00042 -0.00090 0.01815 87 2PY -0.00465 -0.00029 -0.00465 -0.00005 0.00106 88 2PZ -0.00144 -0.00010 -0.00144 0.00000 0.00000 89 3S -0.00341 -0.00165 -0.00341 0.00122 -0.01521 90 3PX -0.00080 -0.00036 -0.00080 -0.00055 0.00718 91 3PY -0.00610 -0.00180 -0.00610 -0.00014 0.00136 92 3PZ -0.00334 -0.00097 -0.00334 0.00000 0.00000 93 4XX 0.00021 0.00000 0.00021 -0.00014 0.00316 94 4YY -0.00022 0.00001 -0.00022 0.00000 -0.00009 95 4ZZ 0.00004 0.00000 0.00004 0.00000 -0.00023 96 4XY 0.00004 0.00002 0.00004 -0.00004 0.00087 97 4XZ -0.00001 0.00000 -0.00001 0.00000 0.00000 98 4YZ 0.00023 0.00004 0.00023 0.00000 0.00000 99 11 H 1S 0.00033 -0.00003 -0.00112 0.00000 -0.00009 100 2S 0.00292 -0.00120 -0.00477 0.00010 -0.00170 101 12 H 1S -0.00112 0.00000 0.00033 0.00000 -0.00009 102 2S -0.00477 0.00032 0.00292 0.00010 -0.00170 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00001 0.00000 -0.00001 -0.00001 0.00017 71 72 73 74 75 71 2PX 0.46593 72 2PY 0.00000 0.60738 73 2PZ 0.00000 0.00000 0.46688 74 3S 0.00000 0.00000 0.00000 0.77289 75 3PX 0.09326 0.00000 0.00000 0.00000 0.07267 76 3PY 0.00000 0.19050 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.16388 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00325 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.02404 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00729 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S -0.00061 -0.00005 0.00000 0.00027 -0.00214 85 2S 0.01957 0.00172 0.00000 -0.00371 0.02252 86 2PX 0.06828 0.00543 0.00000 0.02286 0.03315 87 2PY 0.00494 0.00003 0.00000 0.00105 0.00289 88 2PZ 0.00000 0.00000 0.00129 0.00000 0.00000 89 3S 0.02672 0.00376 0.00000 -0.06142 0.03170 90 3PX 0.02119 0.00047 0.00000 0.00688 0.00951 91 3PY 0.00144 0.00392 0.00000 0.00322 0.00052 92 3PZ 0.00000 0.00000 0.00838 0.00000 0.00000 93 4XX 0.00412 0.00125 0.00000 0.00416 0.00278 94 4YY -0.00079 0.00011 0.00000 0.00043 -0.00173 95 4ZZ -0.00058 0.00000 0.00000 -0.00161 -0.00167 96 4XY 0.00091 0.00112 0.00000 0.00110 0.00018 97 4XZ 0.00000 0.00000 0.00197 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00003 0.00000 0.00000 99 11 H 1S -0.00019 -0.00001 -0.00010 -0.00248 -0.00207 100 2S -0.00393 -0.00001 -0.00298 -0.00660 -0.00771 101 12 H 1S -0.00019 -0.00001 -0.00010 -0.00248 -0.00207 102 2S -0.00393 -0.00001 -0.00298 -0.00659 -0.00771 103 13 H 1S 0.00000 0.00000 0.00000 0.00022 0.00023 104 2S 0.00041 0.00001 0.00000 0.00254 0.00194 76 77 78 79 80 76 3PY 0.23584 77 3PZ 0.00000 0.21734 78 4XX 0.00000 0.00000 0.00110 79 4YY 0.00000 0.00000 -0.00011 0.00370 80 4ZZ 0.00000 0.00000 0.00008 -0.00007 0.00079 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S -0.00059 0.00000 -0.00017 0.00000 0.00000 85 2S 0.00553 0.00000 0.00289 -0.00004 -0.00028 86 2PX 0.00890 0.00000 0.00153 0.00012 -0.00066 87 2PY -0.00473 0.00000 0.00053 0.00001 0.00000 88 2PZ 0.00000 -0.00195 0.00000 0.00000 0.00000 89 3S 0.01048 0.00000 0.00380 0.00098 -0.00052 90 3PX 0.00269 0.00000 0.00085 -0.00019 -0.00043 91 3PY 0.00325 0.00000 0.00022 -0.00015 0.00004 92 3PZ 0.00000 0.01325 0.00000 0.00000 0.00000 93 4XX 0.00135 0.00000 -0.00002 0.00006 -0.00008 94 4YY -0.00043 0.00000 -0.00005 -0.00002 0.00001 95 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00001 96 4XY 0.00151 0.00000 0.00002 0.00004 0.00000 97 4XZ 0.00000 0.00259 0.00000 0.00000 0.00000 98 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 99 11 H 1S -0.00011 -0.00227 0.00006 0.00000 0.00000 100 2S -0.00002 -0.01148 0.00004 0.00007 0.00007 101 12 H 1S -0.00011 -0.00227 0.00006 0.00000 0.00000 102 2S -0.00002 -0.01148 0.00004 0.00007 0.00007 103 13 H 1S 0.00011 0.00000 0.00000 0.00000 0.00000 104 2S 0.00012 0.00000 -0.00004 -0.00002 0.00000 81 82 83 84 85 81 4XY 0.00180 82 4XZ 0.00000 0.00036 83 4YZ 0.00000 0.00000 0.00225 84 10 C 1S -0.00005 0.00000 0.00000 2.05075 85 2S 0.00077 0.00000 0.00000 -0.01256 0.31757 86 2PX 0.00230 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00051 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00150 0.00001 0.00000 0.00000 89 3S 0.00045 0.00000 0.00000 -0.03260 0.22759 90 3PX 0.00029 0.00000 0.00000 0.00000 0.00000 91 3PY 0.00042 0.00000 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00071 0.00012 0.00000 0.00000 93 4XX 0.00010 0.00000 0.00000 -0.00129 -0.00262 94 4YY 0.00001 0.00000 0.00000 -0.00123 -0.00426 95 4ZZ -0.00003 0.00000 0.00000 -0.00144 0.00040 96 4XY -0.00006 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 -0.00013 0.00010 0.00000 0.00000 98 4YZ 0.00000 0.00003 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00007 0.00000 -0.00174 0.02912 100 2S 0.00002 0.00024 0.00001 -0.00074 0.01227 101 12 H 1S 0.00000 0.00007 0.00000 -0.00174 0.02912 102 2S 0.00002 0.00024 0.00001 -0.00074 0.01227 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00002 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 2PX 0.36587 87 2PY 0.00000 0.38660 88 2PZ 0.00000 0.00000 0.42395 89 3S 0.00000 0.00000 0.00000 0.27929 90 3PX 0.08437 0.00000 0.00000 0.00000 0.06518 91 3PY 0.00000 0.08917 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.10424 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 -0.00153 0.00000 94 4YY 0.00000 0.00000 0.00000 -0.00390 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00135 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.01768 0.01581 0.06506 0.03626 0.01188 100 2S 0.01080 0.00963 0.04198 0.01447 0.01049 101 12 H 1S 0.01768 0.01580 0.06507 0.03626 0.01188 102 2S 0.01079 0.00963 0.04199 0.01447 0.01049 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 104 2S -0.00003 0.00001 0.00000 -0.00013 -0.00039 91 92 93 94 95 91 3PY 0.06809 92 3PZ 0.00000 0.08391 93 4XX 0.00000 0.00000 0.00207 94 4YY 0.00000 0.00000 -0.00025 0.00139 95 4ZZ 0.00000 0.00000 -0.00019 -0.00005 0.00126 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00870 0.03804 -0.00079 -0.00076 0.00271 100 2S 0.00884 0.03537 -0.00114 -0.00092 0.00260 101 12 H 1S 0.00869 0.03805 -0.00079 -0.00076 0.00271 102 2S 0.00883 0.03538 -0.00114 -0.00092 0.00261 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00005 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 4XY 0.00159 97 4XZ 0.00000 0.00180 98 4YZ 0.00000 0.00000 0.00106 99 11 H 1S 0.00073 0.00230 0.00187 0.21726 100 2S 0.00013 0.00064 0.00042 0.11365 0.16131 101 12 H 1S 0.00073 0.00230 0.00187 -0.00053 -0.00873 102 2S 0.00013 0.00064 0.00042 -0.00873 -0.03002 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00001 101 102 103 104 101 12 H 1S 0.21726 102 2S 0.11366 0.16131 103 13 H 1S 0.00000 0.00000 0.19770 104 2S 0.00000 0.00001 0.05944 0.05464 Gross orbital populations: 1 1 1 C 1S 1.99187 2 2S 0.72478 3 2PX 0.65193 4 2PY 0.76147 5 2PZ 0.56977 6 3S 0.29127 7 3PX 0.00987 8 3PY 0.12702 9 3PZ 0.33284 10 4XX 0.01552 11 4YY 0.00784 12 4ZZ -0.02824 13 4XY 0.02517 14 4XZ 0.01807 15 4YZ 0.01005 16 2 O 1S 1.99230 17 2S 0.90393 18 2PX 0.88080 19 2PY 0.94390 20 2PZ 1.10673 21 3S 0.98353 22 3PX 0.48133 23 3PY 0.53338 24 3PZ 0.73021 25 4XX 0.00973 26 4YY 0.01809 27 4ZZ -0.01236 28 4XY 0.00581 29 4XZ 0.00424 30 4YZ 0.00187 31 3 C 1S 1.99216 32 2S 0.68007 33 2PX 0.69046 34 2PY 0.70739 35 2PZ 0.71874 36 3S 0.60800 37 3PX 0.29490 38 3PY 0.29980 39 3PZ 0.35842 40 4XX -0.00539 41 4YY -0.00059 42 4ZZ 0.00578 43 4XY 0.00987 44 4XZ 0.00548 45 4YZ 0.01118 46 4 H 1S 0.52575 47 2S 0.31451 48 5 C 1S 1.99213 49 2S 0.68065 50 2PX 0.68692 51 2PY 0.68667 52 2PZ 0.72676 53 3S 0.60323 54 3PX 0.27199 55 3PY 0.28097 56 3PZ 0.34603 57 4XX -0.00022 58 4YY -0.00330 59 4ZZ 0.00621 60 4XY 0.00657 61 4XZ 0.00964 62 4YZ 0.00621 63 6 H 1S 0.52575 64 2S 0.31451 65 7 H 1S 0.53008 66 2S 0.31892 67 8 H 1S 0.53008 68 2S 0.31892 69 9 N 1S 1.99226 70 2S 0.80435 71 2PX 0.76158 72 2PY 0.94030 73 2PZ 0.71081 74 3S 0.99757 75 3PX 0.26024 76 3PY 0.47098 77 3PZ 0.48217 78 4XX -0.00054 79 4YY -0.01554 80 4ZZ -0.01800 81 4XY 0.01186 82 4XZ 0.00392 83 4YZ 0.00977 84 10 C 1S 1.99207 85 2S 0.69057 86 2PX 0.65157 87 2PY 0.68502 88 2PZ 0.73810 89 3S 0.54854 90 3PX 0.20606 91 3PY 0.24657 92 3PZ 0.34601 93 4XX 0.00466 94 4YY -0.00202 95 4ZZ 0.00524 96 4XY 0.01177 97 4XZ 0.01294 98 4YZ 0.00798 99 11 H 1S 0.53287 100 2S 0.31963 101 12 H 1S 0.53287 102 2S 0.31963 103 13 H 1S 0.47657 104 2S 0.11363 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.498637 0.292727 0.333017 -0.030123 -0.067352 -0.030125 2 O 0.292727 8.185894 -0.082883 0.001951 0.002756 0.001953 3 C 0.333017 -0.082883 5.307461 0.354157 0.356279 0.354164 4 H -0.030123 0.001951 0.354157 0.579856 -0.026228 -0.040966 5 C -0.067352 0.002756 0.356279 -0.026228 5.104585 -0.026230 6 H -0.030125 0.001953 0.354164 -0.040966 -0.026230 0.579850 7 H 0.003121 -0.000023 -0.030097 -0.007911 0.369676 0.003662 8 H 0.003120 -0.000023 -0.030101 0.003663 0.369683 -0.007912 9 N 0.597021 -0.062027 -0.104610 0.000816 -0.044594 0.000818 10 C -0.066290 0.005002 -0.085957 0.003819 0.334050 0.003820 11 H 0.000340 -0.000045 0.003345 -0.000335 -0.036277 0.000462 12 H 0.000339 -0.000045 0.003343 0.000463 -0.036275 -0.000335 13 H -0.025192 0.238236 -0.001851 0.001104 0.000396 0.001102 7 8 9 10 11 12 1 C 0.003121 0.003120 0.597021 -0.066290 0.000340 0.000339 2 O -0.000023 -0.000023 -0.062027 0.005002 -0.000045 -0.000045 3 C -0.030097 -0.030101 -0.104610 -0.085957 0.003345 0.003343 4 H -0.007911 0.003663 0.000816 0.003819 -0.000335 0.000463 5 C 0.369676 0.369683 -0.044594 0.334050 -0.036277 -0.036275 6 H 0.003662 -0.007912 0.000818 0.003820 0.000462 -0.000335 7 H 0.572407 -0.034190 0.002582 -0.026667 0.003578 -0.007123 8 H -0.034190 0.572404 0.002582 -0.026669 -0.007125 0.003580 9 N 0.002582 0.002582 6.775300 0.320203 -0.041041 -0.041042 10 C -0.026667 -0.026669 0.320203 4.940863 0.371726 0.371717 11 H 0.003578 -0.007125 -0.041041 0.371726 0.605872 -0.048012 12 H -0.007123 0.003580 -0.041042 0.371717 -0.048012 0.605880 13 H -0.000012 -0.000012 0.005711 -0.000517 0.000006 0.000006 13 1 C -0.025192 2 O 0.238236 3 C -0.001851 4 H 0.001104 5 C 0.000396 6 H 0.001102 7 H -0.000012 8 H -0.000012 9 N 0.005711 10 C -0.000517 11 H 0.000006 12 H 0.000006 13 H 0.371231 Mulliken atomic charges: 1 1 C 0.490761 2 O -0.583473 3 C -0.376267 4 H 0.159734 5 C -0.300470 6 H 0.159736 7 H 0.150995 8 H 0.151000 9 N -0.411718 10 C -0.145099 11 H 0.147506 12 H 0.147504 13 H 0.409792 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.490761 2 O -0.173681 3 C -0.056797 4 H 0.000000 5 C 0.001525 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.411718 10 C 0.149910 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.853851 2 O -0.711911 3 C 0.010987 4 H -0.028814 5 C 0.047937 6 H -0.028807 7 H -0.028780 8 H -0.028782 9 N -0.631828 10 C 0.379796 11 H -0.059901 12 H -0.059908 13 H 0.286160 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.853851 2 O -0.425751 3 C -0.046634 4 H 0.000000 5 C -0.009625 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.631828 10 C 0.259987 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 533.8251 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6324 Y= 3.7696 Z= 0.0004 Tot= 3.8223 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3853 YY= -38.0356 ZZ= -35.2966 XY= 5.6636 XZ= 0.0011 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1872 YY= -2.4631 ZZ= 0.2759 XY= 5.6636 XZ= 0.0011 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.6835 YYY= 7.0889 ZZZ= 0.0000 XYY= 3.8605 XXY= 9.3915 XXZ= 0.0027 XZZ= 1.3840 YZZ= 0.9742 YYZ= 0.0000 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -380.7050 YYYY= -234.6240 ZZZZ= -52.9351 XXXY= 28.3176 XXXZ= 0.0061 YYYX= 8.2274 YYYZ= 0.0003 ZZZX= 0.0006 ZZZY= 0.0001 XXYY= -95.6771 XXZZ= -73.6017 YYZZ= -43.4890 XXYZ= 0.0023 YYXZ= 0.0002 ZZXY= 1.2277 N-N= 2.374656804900D+02 E-N=-1.142509612636D+03 KE= 2.839667380260D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.18427 29.02610 2 (A)--O -14.30112 21.96071 3 (A)--O -10.27036 15.88380 4 (A)--O -10.20527 15.88437 5 (A)--O -10.20474 15.88581 6 (A)--O -10.19186 15.88524 7 (A)--O -1.07021 2.52385 8 (A)--O -0.91883 1.87886 9 (A)--O -0.76843 1.54163 10 (A)--O -0.71111 1.59744 11 (A)--O -0.61190 1.50735 12 (A)--O -0.57498 1.80221 13 (A)--O -0.50285 1.40601 14 (A)--O -0.48756 0.91885 15 (A)--O -0.43622 1.70524 16 (A)--O -0.42253 1.72649 17 (A)--O -0.41502 1.07228 18 (A)--O -0.39659 1.49253 19 (A)--O -0.35209 1.34464 20 (A)--O -0.34539 1.88596 21 (A)--O -0.34174 1.42885 22 (A)--O -0.25347 1.85108 23 (A)--O -0.24614 1.77406 24 (A)--V 0.03493 1.77697 25 (A)--V 0.05425 1.26020 26 (A)--V 0.08881 0.92452 27 (A)--V 0.10892 0.92492 28 (A)--V 0.14259 1.05504 29 (A)--V 0.16937 1.39008 30 (A)--V 0.17954 1.74136 31 (A)--V 0.18703 1.09741 32 (A)--V 0.19371 1.65008 33 (A)--V 0.24098 1.06485 34 (A)--V 0.24372 2.23293 35 (A)--V 0.30290 2.10566 36 (A)--V 0.32432 1.73108 37 (A)--V 0.45946 2.07773 38 (A)--V 0.49944 1.76235 39 (A)--V 0.52878 2.28134 40 (A)--V 0.56742 1.84694 41 (A)--V 0.58624 1.84924 42 (A)--V 0.61432 2.46884 43 (A)--V 0.62937 2.46270 44 (A)--V 0.63421 2.01878 45 (A)--V 0.65423 2.41649 46 (A)--V 0.69451 2.80819 47 (A)--V 0.71088 2.33204 48 (A)--V 0.71851 1.93324 49 (A)--V 0.76574 2.55206 50 (A)--V 0.79556 2.73935 51 (A)--V 0.81802 2.62981 52 (A)--V 0.82290 2.22380 53 (A)--V 0.83251 2.66236 54 (A)--V 0.85445 2.67748 55 (A)--V 0.86843 2.62004 56 (A)--V 0.89898 2.50836 57 (A)--V 0.90564 2.82161 58 (A)--V 0.94199 2.74278 59 (A)--V 0.94252 2.61371 60 (A)--V 0.99530 3.01345 61 (A)--V 1.00369 2.78158 62 (A)--V 1.03471 2.44147 63 (A)--V 1.10389 2.24649 64 (A)--V 1.27421 2.84718 65 (A)--V 1.33555 2.53425 66 (A)--V 1.39909 2.58039 67 (A)--V 1.41107 2.70549 68 (A)--V 1.43744 2.55595 69 (A)--V 1.51919 2.54100 70 (A)--V 1.67140 2.96843 71 (A)--V 1.69517 2.79107 72 (A)--V 1.73199 2.83512 73 (A)--V 1.73647 3.00089 74 (A)--V 1.78344 2.85156 75 (A)--V 1.79530 3.21955 76 (A)--V 1.87746 3.31103 77 (A)--V 1.91073 3.47115 78 (A)--V 1.92152 3.14243 79 (A)--V 1.94346 3.30925 80 (A)--V 1.99376 3.51208 81 (A)--V 2.01796 3.29256 82 (A)--V 2.05057 3.32460 83 (A)--V 2.15797 3.73684 84 (A)--V 2.17858 3.41817 85 (A)--V 2.22985 3.56366 86 (A)--V 2.32331 3.74883 87 (A)--V 2.39481 3.89760 88 (A)--V 2.45572 3.75189 89 (A)--V 2.47902 3.92295 90 (A)--V 2.51860 4.11452 91 (A)--V 2.53412 3.91360 92 (A)--V 2.57522 4.21865 93 (A)--V 2.59044 3.86200 94 (A)--V 2.65908 4.37459 95 (A)--V 2.68924 4.47903 96 (A)--V 2.79686 4.58270 97 (A)--V 3.00210 4.92700 98 (A)--V 3.10653 4.78959 99 (A)--V 3.91374 10.61576 100 (A)--V 4.03814 10.44449 101 (A)--V 4.13948 10.16483 102 (A)--V 4.23482 10.38942 103 (A)--V 4.44512 10.23651 104 (A)--V 4.59852 10.62950 Total kinetic energy from orbitals= 2.839667380260D+02 Exact polarizability: 57.539 7.257 51.043 0.000 0.001 36.370 Approx polarizability: 79.266 14.122 77.153 -0.001 0.001 52.749 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000240295 -0.000003801 0.000511921 2 8 -0.000340151 0.000003647 -0.000064493 3 6 0.000139057 0.000002475 -0.000148547 4 1 -0.000082930 -0.000002125 -0.000001255 5 6 0.000351209 -0.000000498 -0.000008335 6 1 -0.000082818 0.000001304 -0.000001115 7 1 -0.000086117 0.000030329 -0.000059068 8 1 -0.000086303 -0.000030016 -0.000058577 9 7 0.000051934 -0.000000808 -0.000315489 10 6 -0.000358527 0.000000465 0.000363444 11 1 0.000035690 -0.000054101 -0.000095217 12 1 0.000035586 0.000054731 -0.000095663 13 1 0.000183074 -0.000001602 -0.000027605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511921 RMS 0.000165304 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000240( 1) -0.000004( 14) 0.000512( 27) 2 O -0.000340( 2) 0.000004( 15) -0.000064( 28) 3 C 0.000139( 3) 0.000002( 16) -0.000149( 29) 4 H -0.000083( 4) -0.000002( 17) -0.000001( 30) 5 C 0.000351( 5) 0.000000( 18) -0.000008( 31) 6 H -0.000083( 6) 0.000001( 19) -0.000001( 32) 7 H -0.000086( 7) 0.000030( 20) -0.000059( 33) 8 H -0.000086( 8) -0.000030( 21) -0.000059( 34) 9 N 0.000052( 9) -0.000001( 22) -0.000315( 35) 10 C -0.000359( 10) 0.000000( 23) 0.000363( 36) 11 H 0.000036( 11) -0.000054( 24) -0.000095( 37) 12 H 0.000036( 12) 0.000055( 25) -0.000096( 38) 13 H 0.000183( 13) -0.000002( 26) -0.000028( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000511921 RMS 0.000165304 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. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.4656804900 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 The nuclear repulsion energy is now 237.4656804900 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) = -286.597044433 A.U. after 10 cycles Convg = 0.3317D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 104 NOA= 23 NOB= 23 NVA= 81 NVB= 81 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.23D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 48.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18750 -14.30133 -10.27066 -10.20459 -10.20147 Alpha occ. eigenvalues -- -10.18811 -1.07326 -0.91842 -0.76681 -0.70956 Alpha occ. eigenvalues -- -0.61105 -0.57537 -0.50259 -0.48571 -0.43636 Alpha occ. eigenvalues -- -0.42150 -0.41322 -0.39683 -0.34951 -0.34558 Alpha occ. eigenvalues -- -0.34021 -0.25333 -0.24641 Alpha virt. eigenvalues -- 0.03452 0.04976 0.09175 0.11247 0.14508 Alpha virt. eigenvalues -- 0.17241 0.18173 0.18898 0.19611 0.24448 Alpha virt. eigenvalues -- 0.24568 0.30451 0.32477 0.45955 0.50108 Alpha virt. eigenvalues -- 0.52897 0.56914 0.58919 0.61578 0.63197 Alpha virt. eigenvalues -- 0.63436 0.65560 0.69461 0.71241 0.72029 Alpha virt. eigenvalues -- 0.76401 0.79398 0.81891 0.82296 0.83426 Alpha virt. eigenvalues -- 0.85919 0.86984 0.90160 0.90636 0.94246 Alpha virt. eigenvalues -- 0.94625 0.99172 1.00196 1.03407 1.10546 Alpha virt. eigenvalues -- 1.27154 1.33576 1.39805 1.41103 1.43826 Alpha virt. eigenvalues -- 1.52051 1.67226 1.69425 1.73065 1.73655 Alpha virt. eigenvalues -- 1.78171 1.79772 1.87781 1.91253 1.92262 Alpha virt. eigenvalues -- 1.94454 1.99503 2.02020 2.05171 2.15957 Alpha virt. eigenvalues -- 2.18008 2.23119 2.32259 2.39665 2.45683 Alpha virt. eigenvalues -- 2.47912 2.51806 2.53586 2.57614 2.58961 Alpha virt. eigenvalues -- 2.65989 2.68997 2.79591 3.00136 3.10613 Alpha virt. eigenvalues -- 3.91064 4.03776 4.14106 4.23650 4.44677 Alpha virt. eigenvalues -- 4.60026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.506176 0.287738 0.333870 -0.030610 -0.066686 -0.030612 2 O 0.287738 8.196647 -0.083277 0.001979 0.002780 0.001981 3 C 0.333870 -0.083277 5.307300 0.353700 0.355237 0.353707 4 H -0.030610 0.001979 0.353700 0.583452 -0.025891 -0.041552 5 C -0.066686 0.002780 0.355237 -0.025891 5.099478 -0.025892 6 H -0.030612 0.001981 0.353707 -0.041552 -0.025892 0.583447 7 H 0.003046 -0.000024 -0.030205 -0.007894 0.371293 0.003638 8 H 0.003045 -0.000024 -0.030209 0.003639 0.371300 -0.007895 9 N 0.598953 -0.061605 -0.104479 0.000823 -0.044840 0.000824 10 C -0.066715 0.004930 -0.084961 0.003812 0.335990 0.003814 11 H 0.000262 -0.000047 0.003382 -0.000329 -0.036066 0.000448 12 H 0.000261 -0.000047 0.003380 0.000449 -0.036063 -0.000329 13 H -0.025974 0.237640 -0.001542 0.001153 0.000389 0.001151 7 8 9 10 11 12 1 C 0.003046 0.003045 0.598953 -0.066715 0.000262 0.000261 2 O -0.000024 -0.000024 -0.061605 0.004930 -0.000047 -0.000047 3 C -0.030205 -0.030209 -0.104479 -0.084961 0.003382 0.003380 4 H -0.007894 0.003639 0.000823 0.003812 -0.000329 0.000449 5 C 0.371293 0.371300 -0.044840 0.335990 -0.036066 -0.036063 6 H 0.003638 -0.007895 0.000824 0.003814 0.000448 -0.000329 7 H 0.564361 -0.033050 0.002604 -0.026698 0.003485 -0.006958 8 H -0.033050 0.564361 0.002604 -0.026701 -0.006960 0.003486 9 N 0.002604 0.002604 6.775486 0.318316 -0.040684 -0.040685 10 C -0.026698 -0.026701 0.318316 4.939933 0.373207 0.373199 11 H 0.003485 -0.006960 -0.040684 0.373207 0.596771 -0.046240 12 H -0.006958 0.003486 -0.040685 0.373199 -0.046240 0.596779 13 H -0.000012 -0.000012 0.005717 -0.000515 0.000006 0.000006 13 1 C -0.025974 2 O 0.237640 3 C -0.001542 4 H 0.001153 5 C 0.000389 6 H 0.001151 7 H -0.000012 8 H -0.000012 9 N 0.005717 10 C -0.000515 11 H 0.000006 12 H 0.000006 13 H 0.375890 Mulliken atomic charges: 1 1 C 0.487247 2 O -0.588669 3 C -0.375903 4 H 0.157269 5 C -0.301030 6 H 0.157270 7 H 0.156413 8 H 0.156416 9 N -0.413033 10 C -0.147611 11 H 0.152766 12 H 0.152763 13 H 0.406103 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.487247 2 O -0.182566 3 C -0.061364 4 H 0.000000 5 C 0.011799 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.413033 10 C 0.157918 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.848531 2 O -0.716471 3 C 0.012384 4 H -0.031224 5 C 0.046750 6 H -0.031217 7 H -0.023585 8 H -0.023587 9 N -0.628406 10 C 0.372918 11 H -0.053513 12 H -0.053520 13 H 0.280940 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.848531 2 O -0.435531 3 C -0.050057 4 H 0.000000 5 C -0.000422 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.628406 10 C 0.265885 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 533.7095 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9084 Y= 3.7346 Z= 0.0004 Tot= 3.8435 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3100 YY= -37.9973 ZZ= -35.2548 XY= 5.6409 XZ= 0.0011 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2107 YY= -2.4766 ZZ= 0.2659 XY= 5.6409 XZ= 0.0011 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.9933 YYY= 6.9342 ZZZ= 0.0000 XYY= 3.4437 XXY= 9.3380 XXZ= 0.0027 XZZ= 1.1403 YZZ= 0.9224 YYZ= 0.0000 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -380.3414 YYYY= -234.5552 ZZZZ= -52.7921 XXXY= 28.1758 XXXZ= 0.0061 YYYX= 8.1624 YYYZ= 0.0003 ZZZX= 0.0006 ZZZY= 0.0001 XXYY= -95.2622 XXZZ= -73.2805 YYZZ= -43.4031 XXYZ= 0.0023 YYXZ= 0.0002 ZZXY= 1.2198 N-N= 2.374656804900D+02 E-N=-1.142539006614D+03 KE= 2.839690196295D+02 Exact polarizability: 57.387 7.318 51.038 0.000 0.001 36.296 Approx polarizability: 79.009 14.269 77.211 0.000 0.001 52.658 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002577221 -0.000112135 -0.000003672 2 8 0.002754922 -0.000489051 0.000003442 3 6 0.000078433 -0.000022033 0.000002444 4 1 -0.000011305 0.000017286 0.000102297 5 6 -0.000086970 0.000318002 -0.000000501 6 1 -0.000011153 0.000017428 -0.000103104 7 1 -0.000011249 -0.000171399 -0.000152812 8 1 -0.000010849 -0.000171539 0.000153118 9 7 0.001145664 0.000620376 -0.000000766 10 6 -0.000591147 -0.000336391 0.000000465 11 1 0.000035682 0.000059333 0.000153944 12 1 0.000035241 0.000059189 -0.000153320 13 1 -0.000750048 0.000210935 -0.000001536 ------------------------------------------------------------------- Cartesian Forces: Max 0.002754922 RMS 0.000670828 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. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.4656804900 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 The nuclear repulsion energy is now 237.4656804900 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) = -286.596104207 A.U. after 10 cycles Convg = 0.3350D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 104 NOA= 23 NOB= 23 NVA= 81 NVB= 81 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.50D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 48.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18108 -14.30092 -10.27006 -10.20803 -10.20596 Alpha occ. eigenvalues -- -10.19562 -1.06719 -0.91927 -0.77010 -0.71271 Alpha occ. eigenvalues -- -0.61299 -0.57438 -0.50320 -0.48954 -0.43625 Alpha occ. eigenvalues -- -0.42348 -0.41686 -0.39653 -0.35469 -0.34503 Alpha occ. eigenvalues -- -0.34306 -0.25360 -0.24580 Alpha virt. eigenvalues -- 0.03533 0.05847 0.08567 0.10521 0.14014 Alpha virt. eigenvalues -- 0.16615 0.17770 0.18511 0.19133 0.23639 Alpha virt. eigenvalues -- 0.24298 0.30126 0.32395 0.45937 0.49774 Alpha virt. eigenvalues -- 0.52847 0.56567 0.58320 0.61266 0.62684 Alpha virt. eigenvalues -- 0.63408 0.65314 0.69423 0.70946 0.71672 Alpha virt. eigenvalues -- 0.76715 0.79744 0.81704 0.82292 0.83067 Alpha virt. eigenvalues -- 0.84968 0.86712 0.89592 0.90523 0.93783 Alpha virt. eigenvalues -- 0.94246 0.99875 1.00563 1.03554 1.10232 Alpha virt. eigenvalues -- 1.27690 1.33531 1.40007 1.41111 1.43664 Alpha virt. eigenvalues -- 1.51787 1.67052 1.69581 1.73357 1.73637 Alpha virt. eigenvalues -- 1.78500 1.79303 1.87709 1.90892 1.92040 Alpha virt. eigenvalues -- 1.94236 1.99254 2.01570 2.04942 2.15636 Alpha virt. eigenvalues -- 2.17707 2.22854 2.32393 2.39298 2.45456 Alpha virt. eigenvalues -- 2.47878 2.51926 2.53245 2.57429 2.59127 Alpha virt. eigenvalues -- 2.65819 2.68857 2.79781 3.00285 3.10693 Alpha virt. eigenvalues -- 3.91678 4.03852 4.13785 4.23317 4.44345 Alpha virt. eigenvalues -- 4.59680 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.491475 0.297583 0.332068 -0.029640 -0.068010 -0.029641 2 O 0.297583 8.175230 -0.082477 0.001922 0.002732 0.001924 3 C 0.332068 -0.082477 5.307990 0.354596 0.357053 0.354602 4 H -0.029640 0.001922 0.354596 0.576284 -0.026564 -0.040388 5 C -0.068010 0.002732 0.357053 -0.026564 5.110229 -0.026566 6 H -0.029641 0.001924 0.354602 -0.040388 -0.026566 0.576277 7 H 0.003198 -0.000022 -0.029981 -0.007928 0.367957 0.003686 8 H 0.003197 -0.000022 -0.029985 0.003688 0.367965 -0.007929 9 N 0.595007 -0.062446 -0.104763 0.000810 -0.044314 0.000811 10 C -0.065866 0.005073 -0.086964 0.003826 0.331972 0.003827 11 H 0.000420 -0.000043 0.003307 -0.000341 -0.036488 0.000476 12 H 0.000420 -0.000043 0.003305 0.000476 -0.036486 -0.000341 13 H -0.024420 0.238777 -0.002142 0.001058 0.000402 0.001056 7 8 9 10 11 12 1 C 0.003198 0.003197 0.595007 -0.065866 0.000420 0.000420 2 O -0.000022 -0.000022 -0.062446 0.005073 -0.000043 -0.000043 3 C -0.029981 -0.029985 -0.104763 -0.086964 0.003307 0.003305 4 H -0.007928 0.003688 0.000810 0.003826 -0.000341 0.000476 5 C 0.367957 0.367965 -0.044314 0.331972 -0.036488 -0.036486 6 H 0.003686 -0.007929 0.000811 0.003827 0.000476 -0.000341 7 H 0.580580 -0.035348 0.002559 -0.026626 0.003673 -0.007289 8 H -0.035348 0.580574 0.002559 -0.026628 -0.007291 0.003674 9 N 0.002559 0.002559 6.775295 0.321927 -0.041401 -0.041402 10 C -0.026626 -0.026628 0.321927 4.942311 0.370139 0.370129 11 H 0.003673 -0.007291 -0.041401 0.370139 0.615156 -0.049838 12 H -0.007289 0.003674 -0.041402 0.370129 -0.049838 0.615164 13 H -0.000012 -0.000012 0.005703 -0.000519 0.000006 0.000006 13 1 C -0.024420 2 O 0.238777 3 C -0.002142 4 H 0.001058 5 C 0.000402 6 H 0.001056 7 H -0.000012 8 H -0.000012 9 N 0.005703 10 C -0.000519 11 H 0.000006 12 H 0.000006 13 H 0.366647 Mulliken atomic charges: 1 1 C 0.494210 2 O -0.578189 3 C -0.376609 4 H 0.162202 5 C -0.299883 6 H 0.162205 7 H 0.145553 8 H 0.145559 9 N -0.410344 10 C -0.142600 11 H 0.142225 12 H 0.142223 13 H 0.413449 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.494210 2 O -0.164740 3 C -0.052203 4 H 0.000000 5 C -0.008771 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.410344 10 C 0.141848 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.858944 2 O -0.707205 3 C 0.009611 4 H -0.026390 5 C 0.049143 6 H -0.026382 7 H -0.033988 8 H -0.033988 9 N -0.635125 10 C 0.386651 11 H -0.066306 12 H -0.066313 13 H 0.291348 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.858944 2 O -0.415857 3 C -0.043161 4 H 0.000000 5 C -0.018833 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.635125 10 C 0.254033 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 533.9429 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3557 Y= 3.8044 Z= 0.0004 Tot= 3.8210 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.4620 YY= -38.0747 ZZ= -35.3393 XY= 5.6855 XZ= 0.0011 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1633 YY= -2.4494 ZZ= 0.2860 XY= 5.6855 XZ= 0.0011 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.3798 YYY= 7.2427 ZZZ= 0.0000 XYY= 4.2787 XXY= 9.4438 XXZ= 0.0027 XZZ= 1.6293 YZZ= 1.0259 YYZ= 0.0000 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -381.0889 YYYY= -234.6976 ZZZZ= -53.0814 XXXY= 28.4555 XXXZ= 0.0062 YYYX= 8.2900 YYYZ= 0.0002 ZZZX= 0.0006 ZZZY= 0.0001 XXYY= -96.0986 XXZZ= -73.9275 YYZZ= -43.5771 XXYZ= 0.0023 YYXZ= 0.0002 ZZXY= 1.2349 N-N= 2.374656804900D+02 E-N=-1.142479923948D+03 KE= 2.839644761591D+02 Exact polarizability: 57.706 7.198 51.049 0.000 0.001 36.443 Approx polarizability: 79.554 13.979 77.099 -0.001 0.001 52.843 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003627678 0.000573078 -0.000003953 2 8 -0.002887896 -0.000207347 0.000003845 3 6 -0.000356991 0.000318334 0.000002517 4 1 0.000005682 -0.000181544 -0.000103167 5 6 0.000093464 0.000380873 -0.000000495 6 1 0.000005820 -0.000181471 0.000102331 7 1 -0.000126217 0.000007847 0.000219878 8 1 -0.000125647 0.000007576 -0.000219550 9 7 -0.001786484 -0.000512988 -0.000000833 10 6 0.001307914 -0.000404899 0.000000441 11 1 -0.000239034 0.000013985 -0.000270525 12 1 -0.000239484 0.000013953 0.000271172 13 1 0.000721195 0.000172601 -0.000001661 ------------------------------------------------------------------- Cartesian Forces: Max 0.003627678 RMS 0.000856502 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. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.4656804900 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 The nuclear repulsion energy is now 237.4656804900 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) = -286.593760149 A.U. after 9 cycles Convg = 0.9438D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 104 NOA= 23 NOB= 23 NVA= 81 NVB= 81 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 3.98D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 48.39 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18415 -14.30053 -10.26998 -10.20805 -10.20355 Alpha occ. eigenvalues -- -10.19378 -1.07017 -0.91846 -0.77014 -0.71124 Alpha occ. eigenvalues -- -0.61290 -0.57475 -0.50433 -0.48898 -0.43701 Alpha occ. eigenvalues -- -0.42189 -0.41550 -0.39694 -0.35276 -0.34620 Alpha occ. eigenvalues -- -0.34296 -0.25233 -0.24536 Alpha virt. eigenvalues -- 0.03480 0.05170 0.08634 0.10703 0.14162 Alpha virt. eigenvalues -- 0.16768 0.17872 0.18588 0.19301 0.23966 Alpha virt. eigenvalues -- 0.24348 0.30235 0.32357 0.45975 0.49873 Alpha virt. eigenvalues -- 0.52793 0.56537 0.58534 0.61357 0.62979 Alpha virt. eigenvalues -- 0.63388 0.65311 0.69476 0.71036 0.71781 Alpha virt. eigenvalues -- 0.76524 0.79618 0.81599 0.82374 0.83413 Alpha virt. eigenvalues -- 0.85195 0.86822 0.89889 0.90379 0.94056 Alpha virt. eigenvalues -- 0.94265 0.99444 1.00392 1.03537 1.10437 Alpha virt. eigenvalues -- 1.27490 1.33501 1.39926 1.41109 1.43743 Alpha virt. eigenvalues -- 1.51924 1.67047 1.69515 1.73209 1.73650 Alpha virt. eigenvalues -- 1.78340 1.79445 1.87686 1.91040 1.92105 Alpha virt. eigenvalues -- 1.94278 1.99278 2.01711 2.04908 2.15825 Alpha virt. eigenvalues -- 2.17853 2.22929 2.32235 2.39409 2.45605 Alpha virt. eigenvalues -- 2.47863 2.51857 2.53322 2.57554 2.59070 Alpha virt. eigenvalues -- 2.65832 2.68881 2.79745 3.00250 3.10694 Alpha virt. eigenvalues -- 3.91414 4.03912 4.13781 4.23463 4.44522 Alpha virt. eigenvalues -- 4.59703 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.503838 0.292335 0.327795 -0.029877 -0.069199 -0.029878 2 O 0.292335 8.185149 -0.084042 0.002077 0.002729 0.002078 3 C 0.327795 -0.084042 5.318927 0.351878 0.356395 0.351884 4 H -0.029877 0.002077 0.351878 0.589493 -0.026147 -0.042678 5 C -0.069199 0.002729 0.356395 -0.026147 5.110494 -0.026148 6 H -0.029878 0.002078 0.351884 -0.042678 -0.026148 0.589489 7 H 0.003247 -0.000022 -0.030401 -0.008099 0.368500 0.003764 8 H 0.003247 -0.000022 -0.030405 0.003765 0.368507 -0.008100 9 N 0.595780 -0.062198 -0.103598 0.000729 -0.043752 0.000731 10 C -0.063647 0.005061 -0.087234 0.003850 0.331459 0.003851 11 H 0.000257 -0.000045 0.003337 -0.000340 -0.036608 0.000473 12 H 0.000257 -0.000045 0.003335 0.000474 -0.036606 -0.000340 13 H -0.025353 0.237082 -0.001934 0.001122 0.000409 0.001120 7 8 9 10 11 12 1 C 0.003247 0.003247 0.595780 -0.063647 0.000257 0.000257 2 O -0.000022 -0.000022 -0.062198 0.005061 -0.000045 -0.000045 3 C -0.030401 -0.030405 -0.103598 -0.087234 0.003337 0.003335 4 H -0.008099 0.003765 0.000729 0.003850 -0.000340 0.000474 5 C 0.368500 0.368507 -0.043752 0.331459 -0.036608 -0.036606 6 H 0.003764 -0.008100 0.000731 0.003851 0.000473 -0.000340 7 H 0.577548 -0.034954 0.002541 -0.026208 0.003562 -0.007082 8 H -0.034954 0.577543 0.002541 -0.026210 -0.007084 0.003563 9 N 0.002541 0.002541 6.766401 0.319067 -0.040524 -0.040525 10 C -0.026208 -0.026210 0.319067 4.940814 0.372811 0.372802 11 H 0.003562 -0.007084 -0.040524 0.372811 0.598413 -0.046741 12 H -0.007082 0.003563 -0.040525 0.372802 -0.046741 0.598423 13 H -0.000013 -0.000013 0.005794 -0.000528 0.000006 0.000006 13 1 C -0.025353 2 O 0.237082 3 C -0.001934 4 H 0.001122 5 C 0.000409 6 H 0.001120 7 H -0.000013 8 H -0.000013 9 N 0.005794 10 C -0.000528 11 H 0.000006 12 H 0.000006 13 H 0.376232 Mulliken atomic charges: 1 1 C 0.491199 2 O -0.580136 3 C -0.375937 4 H 0.153753 5 C -0.300033 6 H 0.153755 7 H 0.147617 8 H 0.147622 9 N -0.402988 10 C -0.145886 11 H 0.152484 12 H 0.152481 13 H 0.406069 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.491199 2 O -0.174067 3 C -0.068429 4 H 0.000000 5 C -0.004793 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.402988 10 C 0.159078 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.847799 2 O -0.706822 3 C 0.015997 4 H -0.035193 5 C 0.048466 6 H -0.035186 7 H -0.031872 8 H -0.031872 9 N -0.620177 10 C 0.376517 11 H -0.054339 12 H -0.054347 13 H 0.281030 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.847799 2 O -0.425792 3 C -0.054382 4 H 0.000000 5 C -0.015278 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.620177 10 C 0.267830 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 533.8920 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6673 Y= 3.5242 Z= 0.0004 Tot= 3.5868 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.4028 YY= -38.0867 ZZ= -35.3181 XY= 5.7476 XZ= 0.0011 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1997 YY= -2.4842 ZZ= 0.2844 XY= 5.7476 XZ= 0.0011 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.5126 YYY= 6.0784 ZZZ= 0.0000 XYY= 3.7632 XXY= 8.8639 XXZ= 0.0027 XZZ= 1.3397 YZZ= 0.7380 YYZ= 0.0000 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -380.9431 YYYY= -235.1334 ZZZZ= -53.0127 XXXY= 28.7434 XXXZ= 0.0061 YYYX= 8.5909 YYYZ= 0.0003 ZZZX= 0.0005 ZZZY= 0.0001 XXYY= -95.6960 XXZZ= -73.5978 YYZZ= -43.6193 XXYZ= 0.0023 YYXZ= 0.0002 ZZXY= 1.3776 N-N= 2.374656804900D+02 E-N=-1.142487877636D+03 KE= 2.839685525929D+02 Exact polarizability: 57.600 7.252 51.161 0.000 0.001 36.413 Approx polarizability: 79.373 14.168 77.486 -0.001 0.001 52.819 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000155594 -0.001221579 -0.000003784 2 8 0.000328740 0.000131734 0.000003436 3 6 -0.000328659 0.000273442 0.000002469 4 1 0.000066046 -0.000008384 0.000189834 5 6 0.000130024 0.000459692 -0.000000510 6 1 0.000066233 -0.000008231 -0.000190650 7 1 -0.000124915 -0.000093766 0.000155067 8 1 -0.000124372 -0.000093994 -0.000154748 9 7 -0.000408977 0.001527755 -0.000000747 10 6 0.000232949 -0.001042771 0.000000457 11 1 0.000038858 0.000076376 0.000116211 12 1 0.000038398 0.000076251 -0.000115581 13 1 -0.000069920 -0.000076525 -0.000001455 ------------------------------------------------------------------- Cartesian Forces: Max 0.001527755 RMS 0.000389808 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. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.4656804900 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 The nuclear repulsion energy is now 237.4656804900 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) = -286.599365288 A.U. after 9 cycles Convg = 0.9472D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 104 NOA= 23 NOB= 23 NVA= 81 NVB= 81 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.23D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 48.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18441 -14.30174 -10.27075 -10.20596 -10.20250 Alpha occ. eigenvalues -- -10.18995 -1.07026 -0.91923 -0.76675 -0.71103 Alpha occ. eigenvalues -- -0.61089 -0.57522 -0.50141 -0.48625 -0.43546 Alpha occ. eigenvalues -- -0.42319 -0.41460 -0.39622 -0.35141 -0.34456 Alpha occ. eigenvalues -- -0.34046 -0.25462 -0.24692 Alpha virt. eigenvalues -- 0.03500 0.05677 0.09100 0.11066 0.14334 Alpha virt. eigenvalues -- 0.17132 0.18036 0.18801 0.19452 0.24261 Alpha virt. eigenvalues -- 0.24401 0.30341 0.32506 0.45916 0.50013 Alpha virt. eigenvalues -- 0.52955 0.56938 0.58709 0.61514 0.62887 Alpha virt. eigenvalues -- 0.63452 0.65546 0.69421 0.71148 0.71920 Alpha virt. eigenvalues -- 0.76623 0.79486 0.81981 0.82211 0.83089 Alpha virt. eigenvalues -- 0.85693 0.86882 0.89840 0.90798 0.94243 Alpha virt. eigenvalues -- 0.94363 0.99621 1.00347 1.03404 1.10342 Alpha virt. eigenvalues -- 1.27350 1.33608 1.39890 1.41105 1.43744 Alpha virt. eigenvalues -- 1.51913 1.67232 1.69518 1.73188 1.73643 Alpha virt. eigenvalues -- 1.78347 1.79613 1.87806 1.91104 1.92198 Alpha virt. eigenvalues -- 1.94409 1.99476 2.01878 2.05204 2.15767 Alpha virt. eigenvalues -- 2.17862 2.23040 2.32426 2.39551 2.45537 Alpha virt. eigenvalues -- 2.47940 2.51861 2.53502 2.57488 2.59018 Alpha virt. eigenvalues -- 2.65984 2.68966 2.79625 3.00169 3.10611 Alpha virt. eigenvalues -- 3.91333 4.03714 4.14113 4.23498 4.44502 Alpha virt. eigenvalues -- 4.60000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.493936 0.293124 0.337894 -0.030356 -0.065511 -0.030357 2 O 0.293124 8.186683 -0.081754 0.001830 0.002785 0.001831 3 C 0.337894 -0.081754 5.296662 0.356292 0.356087 0.356299 4 H -0.030356 0.001830 0.356292 0.570413 -0.026303 -0.039298 5 C -0.065511 0.002785 0.356087 -0.026303 5.099119 -0.026304 6 H -0.030357 0.001831 0.356299 -0.039298 -0.026304 0.570406 7 H 0.002999 -0.000024 -0.029796 -0.007724 0.370805 0.003562 8 H 0.002998 -0.000024 -0.029800 0.003563 0.370812 -0.007725 9 N 0.597999 -0.061864 -0.105548 0.000901 -0.045420 0.000903 10 C -0.068881 0.004943 -0.084687 0.003790 0.336302 0.003791 11 H 0.000426 -0.000045 0.003352 -0.000331 -0.035934 0.000451 12 H 0.000425 -0.000045 0.003351 0.000451 -0.035931 -0.000331 13 H -0.025032 0.239341 -0.001769 0.001087 0.000383 0.001085 7 8 9 10 11 12 1 C 0.002999 0.002998 0.597999 -0.068881 0.000426 0.000425 2 O -0.000024 -0.000024 -0.061864 0.004943 -0.000045 -0.000045 3 C -0.029796 -0.029800 -0.105548 -0.084687 0.003352 0.003351 4 H -0.007724 0.003563 0.000901 0.003790 -0.000331 0.000451 5 C 0.370805 0.370812 -0.045420 0.336302 -0.035934 -0.035931 6 H 0.003562 -0.007725 0.000903 0.003791 0.000451 -0.000331 7 H 0.567312 -0.033435 0.002622 -0.027114 0.003595 -0.007165 8 H -0.033435 0.567310 0.002622 -0.027116 -0.007167 0.003597 9 N 0.002622 0.002622 6.784445 0.321273 -0.041566 -0.041567 10 C -0.027114 -0.027116 0.321273 4.941358 0.370578 0.370569 11 H 0.003595 -0.007167 -0.041566 0.370578 0.613423 -0.049304 12 H -0.007165 0.003597 -0.041567 0.370569 -0.049304 0.613430 13 H -0.000012 -0.000012 0.005629 -0.000507 0.000006 0.000006 13 1 C -0.025032 2 O 0.239341 3 C -0.001769 4 H 0.001087 5 C 0.000383 6 H 0.001085 7 H -0.000012 8 H -0.000012 9 N 0.005629 10 C -0.000507 11 H 0.000006 12 H 0.000006 13 H 0.366304 Mulliken atomic charges: 1 1 C 0.490337 2 O -0.586781 3 C -0.376582 4 H 0.165684 5 C -0.300889 6 H 0.165687 7 H 0.154374 8 H 0.154377 9 N -0.420428 10 C -0.144299 11 H 0.142515 12 H 0.142514 13 H 0.413491 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.490337 2 O -0.173290 3 C -0.045210 4 H 0.000000 5 C 0.007862 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.420428 10 C 0.140730 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.859722 2 O -0.716910 3 C 0.006033 4 H -0.022463 5 C 0.047415 6 H -0.022455 7 H -0.025672 8 H -0.025674 9 N -0.643324 10 C 0.382971 11 H -0.065441 12 H -0.065448 13 H 0.291248 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.859722 2 O -0.425662 3 C -0.038884 4 H 0.000000 5 C -0.003931 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.643324 10 C 0.252081 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 533.7606 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5976 Y= 4.0145 Z= 0.0004 Tot= 4.0588 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3684 YY= -37.9863 ZZ= -35.2759 XY= 5.5787 XZ= 0.0011 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1751 YY= -2.4428 ZZ= 0.2676 XY= 5.5787 XZ= 0.0011 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.8549 YYY= 8.0960 ZZZ= 0.0000 XYY= 3.9582 XXY= 9.9182 XXZ= 0.0027 XZZ= 1.4286 YZZ= 1.2095 YYZ= 0.0000 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -380.4742 YYYY= -234.1311 ZZZZ= -52.8607 XXXY= 27.8879 XXXZ= 0.0061 YYYX= 7.8611 YYYZ= 0.0003 ZZZX= 0.0006 ZZZY= 0.0001 XXYY= -95.6632 XXZZ= -73.6077 YYZZ= -43.3627 XXYZ= 0.0023 YYXZ= 0.0002 ZZXY= 1.0767 N-N= 2.374656804900D+02 E-N=-1.142530970975D+03 KE= 2.839649061588D+02 Exact polarizability: 57.481 7.263 50.931 0.000 0.001 36.325 Approx polarizability: 79.162 14.075 76.839 -0.001 0.001 52.682 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000891693 0.001685778 -0.000003843 2 8 -0.000484677 -0.000822998 0.000003855 3 6 0.000037962 -0.000000319 0.000002491 4 1 -0.000070824 -0.000138877 -0.000185338 5 6 -0.000120168 0.000252012 -0.000000484 6 1 -0.000070721 -0.000138812 0.000184511 7 1 -0.000001471 -0.000068316 -0.000091176 8 1 -0.000001049 -0.000068500 0.000091488 9 7 -0.000224912 -0.001432627 -0.000000852 10 6 0.000473978 0.000290021 0.000000451 11 1 -0.000230767 -0.000009235 -0.000230944 12 1 -0.000231198 -0.000009283 0.000231584 13 1 0.000032156 0.000461155 -0.000001744 ------------------------------------------------------------------- Cartesian Forces: Max 0.001685778 RMS 0.000441761 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. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.4656804900 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 The nuclear repulsion energy is now 237.4656804900 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) = -286.596536191 A.U. after 8 cycles Convg = 0.6887D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 104 NOA= 23 NOB= 23 NVA= 81 NVB= 81 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. Inv2: IOpt= 1 Iter= 1 AM= 5.66D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 48.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18428 -14.30113 -10.27037 -10.20528 -10.20475 Alpha occ. eigenvalues -- -10.19187 -1.07021 -0.91884 -0.76844 -0.71112 Alpha occ. eigenvalues -- -0.61191 -0.57499 -0.50287 -0.48756 -0.43622 Alpha occ. eigenvalues -- -0.42254 -0.41503 -0.39660 -0.35210 -0.34543 Alpha occ. eigenvalues -- -0.34172 -0.25348 -0.24613 Alpha virt. eigenvalues -- 0.03491 0.05424 0.08855 0.10916 0.14245 Alpha virt. eigenvalues -- 0.16930 0.17952 0.18716 0.19368 0.24108 Alpha virt. eigenvalues -- 0.24372 0.30289 0.32431 0.45945 0.49943 Alpha virt. eigenvalues -- 0.52879 0.56741 0.58623 0.61430 0.62932 Alpha virt. eigenvalues -- 0.63424 0.65423 0.69450 0.71088 0.71851 Alpha virt. eigenvalues -- 0.76574 0.79555 0.81800 0.82289 0.83251 Alpha virt. eigenvalues -- 0.85441 0.86838 0.89900 0.90568 0.94134 Alpha virt. eigenvalues -- 0.94318 0.99529 1.00369 1.03472 1.10389 Alpha virt. eigenvalues -- 1.27420 1.33555 1.39908 1.41107 1.43743 Alpha virt. eigenvalues -- 1.51918 1.67139 1.69517 1.73199 1.73647 Alpha virt. eigenvalues -- 1.78344 1.79529 1.87745 1.91072 1.92152 Alpha virt. eigenvalues -- 1.94345 1.99375 2.01796 2.05056 2.15796 Alpha virt. eigenvalues -- 2.17857 2.22985 2.32330 2.39480 2.45571 Alpha virt. eigenvalues -- 2.47902 2.51859 2.53412 2.57521 2.59043 Alpha virt. eigenvalues -- 2.65907 2.68923 2.79685 3.00210 3.10652 Alpha virt. eigenvalues -- 3.91374 4.03813 4.13947 4.23481 4.44512 Alpha virt. eigenvalues -- 4.59851 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.498734 0.292704 0.333011 -0.030802 -0.067349 -0.029455 2 O 0.292704 8.185906 -0.082882 0.001971 0.002756 0.001933 3 C 0.333011 -0.082882 5.307549 0.352339 0.356286 0.355858 4 H -0.030802 0.001971 0.352339 0.590320 -0.026912 -0.040962 5 C -0.067349 0.002756 0.356286 -0.026912 5.104672 -0.025555 6 H -0.029455 0.001933 0.355858 -0.040962 -0.025555 0.569559 7 H 0.003197 -0.000023 -0.030704 -0.008119 0.367971 0.003662 8 H 0.003045 -0.000022 -0.029500 0.003662 0.371269 -0.007707 9 N 0.596966 -0.062021 -0.104608 0.000900 -0.044594 0.000735 10 C -0.066286 0.005002 -0.085959 0.003925 0.334056 0.003716 11 H 0.000538 -0.000044 0.003187 -0.000335 -0.035677 0.000454 12 H 0.000136 -0.000046 0.003505 0.000471 -0.036881 -0.000336 13 H -0.025191 0.238236 -0.001851 0.001130 0.000396 0.001076 7 8 9 10 11 12 1 C 0.003197 0.003045 0.596966 -0.066286 0.000538 0.000136 2 O -0.000023 -0.000022 -0.062021 0.005002 -0.000044 -0.000046 3 C -0.030704 -0.029500 -0.104608 -0.085959 0.003187 0.003505 4 H -0.008119 0.003662 0.000900 0.003925 -0.000335 0.000471 5 C 0.367971 0.371269 -0.044594 0.334056 -0.035677 -0.036881 6 H 0.003662 -0.007707 0.000735 0.003716 0.000454 -0.000336 7 H 0.582634 -0.034186 0.002653 -0.027212 0.003577 -0.007306 8 H -0.034186 0.562336 0.002512 -0.026129 -0.006945 0.003581 9 N 0.002653 0.002512 6.775337 0.320202 -0.040581 -0.041505 10 C -0.027212 -0.026129 0.320202 4.940959 0.373679 0.369634 11 H 0.003577 -0.006945 -0.040581 0.373679 0.595423 -0.048008 12 H -0.007306 0.003581 -0.041505 0.369634 -0.048008 0.616502 13 H -0.000012 -0.000012 0.005711 -0.000517 0.000006 0.000006 13 1 C -0.025191 2 O 0.238236 3 C -0.001851 4 H 0.001130 5 C 0.000396 6 H 0.001076 7 H -0.000012 8 H -0.000012 9 N 0.005711 10 C -0.000517 11 H 0.000006 12 H 0.000006 13 H 0.371229 Mulliken atomic charges: 1 1 C 0.490752 2 O -0.583468 3 C -0.376232 4 H 0.152411 5 C -0.300439 6 H 0.167021 7 H 0.143868 8 H 0.158096 9 N -0.411709 10 C -0.145070 11 H 0.154728 12 H 0.140247 13 H 0.409794 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.490752 2 O -0.173674 3 C -0.056799 4 H 0.000000 5 C 0.001525 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.411709 10 C 0.149904 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.853768 2 O -0.711895 3 C 0.011023 4 H -0.034294 5 C 0.047955 6 H -0.023349 7 H -0.033977 8 H -0.023596 9 N -0.631760 10 C 0.379775 11 H -0.053986 12 H -0.065830 13 H 0.286166 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.853768 2 O -0.425729 3 C -0.046619 4 H 0.000000 5 C -0.009617 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.631760 10 C 0.259958 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 533.8264 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6323 Y= 3.7695 Z= -0.1742 Tot= 3.8262 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3858 YY= -38.0361 ZZ= -35.2973 XY= 5.6634 XZ= 0.1269 YZ= -0.0495 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1873 YY= -2.4631 ZZ= 0.2757 XY= 5.6634 XZ= 0.1269 YZ= -0.0495 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.6856 YYY= 7.0880 ZZZ= -0.3494 XYY= 3.8611 XXY= 9.3914 XXZ= -0.4540 XZZ= 1.3848 YZZ= 0.9738 YYZ= -0.3626 XYZ= -0.0290 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -380.7100 YYYY= -234.6283 ZZZZ= -52.9382 XXXY= 28.3174 XXXZ= 0.6976 YYYX= 8.2266 YYYZ= -0.2541 ZZZX= 0.3277 ZZZY= -0.1377 XXYY= -95.6793 XXZZ= -73.6043 YYZZ= -43.4913 XXYZ= -0.0091 YYXZ= 0.2572 ZZXY= 1.2273 N-N= 2.374656804900D+02 E-N=-1.142509388858D+03 KE= 2.839667160101D+02 Exact polarizability: 57.540 7.258 51.043 -0.073 0.044 36.369 Approx polarizability: 79.268 14.123 77.154 -0.076 0.085 52.750 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000523193 0.000221910 -0.000287916 2 8 -0.000078311 -0.000337991 0.000740695 3 6 -0.000146052 0.000139798 -0.000414491 4 1 0.000103340 0.000030453 0.000112111 5 6 0.000008848 0.000348666 -0.000285885 6 1 -0.000108753 -0.000189839 0.000100191 7 1 -0.000179196 0.000005369 0.000156059 8 1 0.000049835 -0.000169615 0.000081129 9 7 -0.000314128 0.000062217 0.000634556 10 6 0.000354868 -0.000368545 -0.000536540 11 1 0.000025948 0.000146653 0.000097330 12 1 -0.000219083 -0.000073151 0.000222157 13 1 -0.000020510 0.000184076 -0.000619395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000740695 RMS 0.000289760 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. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.4656804900 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 The nuclear repulsion energy is now 237.4656804900 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) = -286.596536844 A.U. after 8 cycles Convg = 0.7163D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 104 NOA= 23 NOB= 23 NVA= 81 NVB= 81 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. Inv2: IOpt= 1 Iter= 1 AM= 4.51D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 48.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18428 -14.30113 -10.27037 -10.20528 -10.20475 Alpha occ. eigenvalues -- -10.19187 -1.07021 -0.91884 -0.76844 -0.71112 Alpha occ. eigenvalues -- -0.61191 -0.57499 -0.50287 -0.48756 -0.43622 Alpha occ. eigenvalues -- -0.42254 -0.41503 -0.39660 -0.35210 -0.34543 Alpha occ. eigenvalues -- -0.34172 -0.25348 -0.24613 Alpha virt. eigenvalues -- 0.03491 0.05424 0.08855 0.10916 0.14245 Alpha virt. eigenvalues -- 0.16930 0.17952 0.18716 0.19368 0.24108 Alpha virt. eigenvalues -- 0.24372 0.30289 0.32431 0.45945 0.49943 Alpha virt. eigenvalues -- 0.52879 0.56741 0.58623 0.61430 0.62933 Alpha virt. eigenvalues -- 0.63424 0.65423 0.69450 0.71088 0.71851 Alpha virt. eigenvalues -- 0.76574 0.79555 0.81801 0.82289 0.83251 Alpha virt. eigenvalues -- 0.85441 0.86838 0.89900 0.90568 0.94134 Alpha virt. eigenvalues -- 0.94318 0.99529 1.00369 1.03472 1.10389 Alpha virt. eigenvalues -- 1.27420 1.33555 1.39908 1.41107 1.43743 Alpha virt. eigenvalues -- 1.51918 1.67139 1.69517 1.73199 1.73647 Alpha virt. eigenvalues -- 1.78344 1.79529 1.87745 1.91072 1.92152 Alpha virt. eigenvalues -- 1.94345 1.99375 2.01796 2.05056 2.15796 Alpha virt. eigenvalues -- 2.17857 2.22985 2.32330 2.39480 2.45571 Alpha virt. eigenvalues -- 2.47902 2.51859 2.53412 2.57521 2.59043 Alpha virt. eigenvalues -- 2.65907 2.68923 2.79685 3.00210 3.10652 Alpha virt. eigenvalues -- 3.91374 4.03813 4.13947 4.23481 4.44512 Alpha virt. eigenvalues -- 4.59851 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.498733 0.292704 0.333011 -0.029453 -0.067349 -0.030803 2 O 0.292704 8.185908 -0.082882 0.001931 0.002756 0.001972 3 C 0.333011 -0.082882 5.307547 0.355852 0.356286 0.352346 4 H -0.029453 0.001931 0.355852 0.569562 -0.025554 -0.040961 5 C -0.067349 0.002756 0.356286 -0.025554 5.104673 -0.026914 6 H -0.030803 0.001972 0.352346 -0.040961 -0.026914 0.590313 7 H 0.003046 -0.000022 -0.029496 -0.007706 0.371261 0.003661 8 H 0.003196 -0.000023 -0.030708 0.003664 0.367978 -0.008121 9 N 0.596966 -0.062021 -0.104607 0.000734 -0.044594 0.000902 10 C -0.066286 0.005002 -0.085959 0.003714 0.334056 0.003927 11 H 0.000137 -0.000046 0.003506 -0.000336 -0.036883 0.000470 12 H 0.000537 -0.000044 0.003185 0.000455 -0.035675 -0.000335 13 H -0.025191 0.238236 -0.001851 0.001078 0.000396 0.001128 7 8 9 10 11 12 1 C 0.003046 0.003196 0.596966 -0.066286 0.000137 0.000537 2 O -0.000022 -0.000023 -0.062021 0.005002 -0.000046 -0.000044 3 C -0.029496 -0.030708 -0.104607 -0.085959 0.003506 0.003185 4 H -0.007706 0.003664 0.000734 0.003714 -0.000336 0.000455 5 C 0.371261 0.367978 -0.044594 0.334056 -0.036883 -0.035675 6 H 0.003661 -0.008121 0.000902 0.003927 0.000470 -0.000335 7 H 0.562342 -0.034186 0.002512 -0.026127 0.003580 -0.006943 8 H -0.034186 0.582634 0.002653 -0.027215 -0.007309 0.003578 9 N 0.002512 0.002653 6.775337 0.320203 -0.041504 -0.040582 10 C -0.026127 -0.027215 0.320203 4.940958 0.369644 0.373670 11 H 0.003580 -0.007309 -0.041504 0.369644 0.616492 -0.048008 12 H -0.006943 0.003578 -0.040582 0.373670 -0.048008 0.595430 13 H -0.000012 -0.000012 0.005711 -0.000517 0.000006 0.000006 13 1 C -0.025191 2 O 0.238236 3 C -0.001851 4 H 0.001078 5 C 0.000396 6 H 0.001128 7 H -0.000012 8 H -0.000012 9 N 0.005711 10 C -0.000517 11 H 0.000006 12 H 0.000006 13 H 0.371226 Mulliken atomic charges: 1 1 C 0.490753 2 O -0.583471 3 C -0.376232 4 H 0.167020 5 C -0.300438 6 H 0.152415 7 H 0.158090 8 H 0.143871 9 N -0.411710 10 C -0.145070 11 H 0.140250 12 H 0.154726 13 H 0.409796 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.490753 2 O -0.173674 3 C -0.056797 4 H 0.000000 5 C 0.001522 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.411710 10 C 0.149906 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.853768 2 O -0.711898 3 C 0.011022 4 H -0.023355 5 C 0.047956 6 H -0.034285 7 H -0.023596 8 H -0.033980 9 N -0.631760 10 C 0.379774 11 H -0.065822 12 H -0.053993 13 H 0.286168 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.853768 2 O -0.425730 3 C -0.046618 4 H 0.000000 5 C -0.009620 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.631760 10 C 0.259959 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 533.8263 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6323 Y= 3.7695 Z= 0.1751 Tot= 3.8262 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3858 YY= -38.0361 ZZ= -35.2973 XY= 5.6634 XZ= -0.1247 YZ= 0.0501 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1873 YY= -2.4631 ZZ= 0.2758 XY= 5.6634 XZ= -0.1247 YZ= 0.0501 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.6856 YYY= 7.0880 ZZZ= 0.3495 XYY= 3.8611 XXY= 9.3915 XXZ= 0.4594 XZZ= 1.3849 YZZ= 0.9738 YYZ= 0.3626 XYZ= 0.0301 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -380.7099 YYYY= -234.6283 ZZZZ= -52.9382 XXXY= 28.3174 XXXZ= -0.6853 YYYX= 8.2265 YYYZ= 0.2546 ZZZX= -0.3265 ZZZY= 0.1379 XXYY= -95.6793 XXZZ= -73.6043 YYZZ= -43.4913 XXYZ= 0.0138 YYXZ= -0.2569 ZZXY= 1.2274 N-N= 2.374656804900D+02 E-N=-1.142509394230D+03 KE= 2.839667158132D+02 Exact polarizability: 57.540 7.258 51.043 0.074 -0.043 36.369 Approx polarizability: 79.268 14.123 77.154 0.075 -0.082 52.750 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000523067 0.000221801 0.000280290 2 8 -0.000078257 -0.000337718 -0.000733405 3 6 -0.000146035 0.000139724 0.000419445 4 1 -0.000108901 -0.000189943 -0.000101102 5 6 0.000008777 0.000348717 0.000284899 6 1 0.000103480 0.000030563 -0.000112836 7 1 0.000049365 -0.000169411 -0.000080703 8 1 -0.000178702 0.000005164 -0.000155862 9 7 -0.000314086 0.000062276 -0.000636155 10 6 0.000354865 -0.000368553 0.000537443 11 1 -0.000218636 -0.000073068 -0.000221442 12 1 0.000025503 0.000146560 -0.000096769 13 1 -0.000020440 0.000183888 0.000616197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000733405 RMS 0.000289160 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 1.9702976005D-04 Isotropic polarizability= 48.32 Bohr**3. 1 2 3 1 0.575412D+02 2 0.725806D+01 0.510432D+02 3 0.396808D-04 0.625183D-03 0.363684D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 5.0349381935D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 2 D= 5.8398723892D-04 Max difference in off-diagonal hyperpolarizabilities= 8.9171172460D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.843312D+02 K= 2 block: 1 2 1 0.316870D+02 2 -0.291571D+01 0.608426D+02 K= 3 block: 1 2 3 1 0.122774D-01 2 -0.649517D-03 0.248386D-02 3 -0.388972D+02 0.231481D+02 0.414571D-02 Full mass-weighted force constant matrix: Low frequencies --- -90.6152 0.0005 0.0007 0.0012 5.9501 11.9238 Low frequencies --- 12.4722 241.4795 338.3220 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.9116522 1.9121446 29.9941167 Diagonal vibrational hyperpolarizability: 8.2415151 6.7924449 0.0607081 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 -- -90.4492 241.4782 338.3190 Red. masses -- 1.6210 3.6729 1.1003 Frc consts -- 0.0078 0.1262 0.0742 IR Inten -- 0.8590 0.8652 112.1433 Raman Activ -- 0.0983 0.0502 3.8548 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 -0.03 2 8 0.00 0.00 -0.05 0.00 0.00 0.25 0.00 0.00 0.05 3 6 0.00 0.00 0.14 0.00 0.00 -0.11 0.00 0.00 0.02 4 1 -0.11 -0.19 0.31 0.09 0.07 -0.19 0.02 -0.09 0.08 5 6 0.00 0.00 -0.14 0.00 0.00 0.07 0.00 0.00 0.00 6 1 0.11 0.19 0.31 -0.09 -0.07 -0.19 -0.02 0.09 0.08 7 1 -0.25 0.15 -0.36 0.09 0.06 0.09 0.00 -0.02 0.01 8 1 0.25 -0.15 -0.36 -0.09 -0.06 0.09 0.00 0.02 0.01 9 7 0.00 0.00 -0.04 0.00 0.00 -0.30 0.00 0.00 0.04 10 6 0.00 0.00 0.10 0.00 0.00 0.15 0.00 0.00 -0.03 11 1 -0.14 -0.15 0.26 -0.37 -0.10 0.41 0.08 0.03 -0.09 12 1 0.14 0.15 0.26 0.37 0.10 0.41 -0.08 -0.03 -0.09 13 1 0.00 0.00 -0.08 0.00 0.00 -0.18 0.00 0.00 -0.97 4 5 6 A A A Frequencies -- 421.4511 527.6210 640.1172 Red. masses -- 3.8389 2.6415 7.7172 Frc consts -- 0.4017 0.4333 1.8631 IR Inten -- 2.8889 0.1816 9.4123 Raman Activ -- 1.1798 0.8510 4.0886 Depolar (P) -- 0.2708 0.7500 0.5643 Depolar (U) -- 0.4261 0.8571 0.7215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.17 0.00 0.00 0.00 0.34 0.23 -0.14 0.00 2 8 -0.05 0.29 0.00 0.00 0.00 -0.08 0.45 0.05 0.00 3 6 0.13 -0.16 0.00 0.00 0.00 0.04 -0.16 -0.22 0.00 4 1 0.26 -0.22 0.00 -0.09 0.49 -0.28 -0.22 -0.16 -0.02 5 6 0.12 0.07 0.00 0.00 0.00 -0.02 -0.32 0.08 0.00 6 1 0.26 -0.22 0.00 0.09 -0.49 -0.28 -0.22 -0.16 0.02 7 1 0.16 0.14 0.00 -0.06 0.02 -0.06 -0.27 0.14 0.01 8 1 0.16 0.14 0.00 0.06 -0.02 -0.06 -0.27 0.14 -0.01 9 7 -0.06 -0.18 0.00 0.00 0.00 -0.14 -0.05 0.01 0.00 10 6 -0.07 0.04 0.00 0.00 0.00 -0.01 -0.20 0.17 0.00 11 1 -0.13 0.11 0.00 -0.05 -0.01 0.03 -0.15 0.12 0.00 12 1 -0.13 0.11 0.00 0.05 0.01 0.03 -0.15 0.12 0.00 13 1 -0.46 0.44 0.00 0.00 0.00 -0.43 0.20 0.15 0.00 7 8 9 A A A Frequencies -- 748.3899 775.7397 880.8161 Red. masses -- 7.0853 1.1415 5.8576 Frc consts -- 2.3381 0.4047 2.6776 IR Inten -- 7.3141 2.6016 13.4019 Raman Activ -- 5.3781 0.1047 13.6924 Depolar (P) -- 0.7338 0.7500 0.0990 Depolar (U) -- 0.8465 0.8571 0.1801 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.12 0.00 0.00 0.00 -0.06 -0.01 -0.12 0.00 2 8 0.14 0.06 0.00 0.00 0.00 0.01 0.15 0.01 0.00 3 6 0.22 0.01 0.00 0.00 0.00 0.03 0.01 0.45 0.00 4 1 0.09 0.05 0.01 0.21 0.16 -0.14 -0.02 0.44 0.02 5 6 0.18 -0.30 0.00 0.00 0.00 0.08 -0.01 0.15 0.00 6 1 0.09 0.05 -0.01 -0.21 -0.16 -0.14 -0.02 0.44 -0.02 7 1 0.23 -0.17 -0.03 -0.37 0.28 -0.26 -0.08 0.08 -0.01 8 1 0.23 -0.17 0.02 0.37 -0.28 -0.26 -0.08 0.08 0.01 9 7 -0.27 0.29 0.00 0.00 0.00 -0.01 0.02 -0.26 0.00 10 6 -0.33 -0.20 0.00 0.00 0.00 0.04 -0.16 -0.25 0.00 11 1 -0.28 -0.25 -0.01 0.12 0.28 -0.17 -0.19 -0.19 -0.02 12 1 -0.28 -0.25 0.01 -0.12 -0.28 -0.17 -0.19 -0.19 0.02 13 1 0.09 0.08 0.00 0.00 0.00 0.03 -0.11 0.11 0.00 10 11 12 A A A Frequencies -- 915.8158 924.7322 1016.2360 Red. masses -- 2.8389 1.3260 2.6356 Frc consts -- 1.4029 0.6681 1.6037 IR Inten -- 3.2757 1.4739 3.6266 Raman Activ -- 3.8019 0.7041 2.8002 Depolar (P) -- 0.0878 0.7500 0.6940 Depolar (U) -- 0.1614 0.8571 0.8194 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.00 0.00 0.00 -0.08 0.01 -0.09 0.00 2 8 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 3 6 0.13 -0.10 0.00 0.00 0.00 0.10 0.19 0.11 0.00 4 1 0.37 -0.18 -0.01 0.29 0.28 -0.18 0.33 0.04 0.01 5 6 -0.19 0.19 0.00 0.00 0.00 0.00 -0.20 -0.11 0.00 6 1 0.38 -0.18 0.01 -0.29 -0.28 -0.18 0.33 0.04 -0.01 7 1 -0.09 0.31 0.02 -0.20 -0.31 0.00 -0.35 -0.36 0.01 8 1 -0.09 0.30 -0.02 0.20 0.31 0.00 -0.35 -0.36 -0.01 9 7 0.05 0.08 0.00 0.00 0.00 0.06 -0.12 0.01 0.00 10 6 -0.02 -0.22 0.00 0.00 0.00 -0.09 0.13 0.10 0.00 11 1 0.12 -0.35 -0.01 -0.16 -0.32 0.16 0.15 0.03 0.02 12 1 0.12 -0.35 0.01 0.16 0.32 0.16 0.15 0.03 -0.02 13 1 0.11 -0.06 0.00 0.00 0.00 0.01 -0.27 0.11 0.00 13 14 15 A A A Frequencies -- 1048.5194 1088.6470 1191.8883 Red. masses -- 4.3608 1.7686 1.2723 Frc consts -- 2.8247 1.2349 1.0649 IR Inten -- 19.4058 0.2132 0.1916 Raman Activ -- 2.1111 1.3041 1.0600 Depolar (P) -- 0.5727 0.7500 0.7500 Depolar (U) -- 0.7283 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.14 0.00 0.00 0.00 -0.12 0.00 0.00 0.06 2 8 -0.08 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.16 0.02 0.00 0.00 0.00 0.14 0.00 0.00 -0.03 4 1 0.23 -0.01 0.00 -0.19 0.42 -0.09 0.45 -0.23 0.00 5 6 -0.12 -0.16 0.00 0.00 0.00 -0.13 0.00 0.00 -0.07 6 1 0.23 -0.01 0.00 0.19 -0.42 -0.09 -0.45 0.23 0.00 7 1 -0.10 -0.10 -0.01 0.32 -0.09 0.10 -0.07 -0.34 0.03 8 1 -0.10 -0.10 0.01 -0.32 0.09 0.10 0.07 0.34 0.03 9 7 0.29 -0.13 0.00 0.00 0.00 -0.02 0.00 0.00 -0.05 10 6 -0.27 0.14 0.00 0.00 0.00 0.12 0.00 0.00 0.10 11 1 -0.32 0.24 -0.01 0.31 0.14 -0.11 0.33 -0.01 -0.06 12 1 -0.32 0.24 0.01 -0.31 -0.14 -0.11 -0.33 0.01 -0.06 13 1 0.46 -0.19 0.00 0.00 0.00 0.03 0.00 0.00 0.02 16 17 18 A A A Frequencies -- 1227.1405 1249.5078 1280.4940 Red. masses -- 1.6132 1.1304 1.0684 Frc consts -- 1.4312 1.0398 1.0321 IR Inten -- 2.6428 0.3208 0.2142 Raman Activ -- 10.5316 15.7299 8.4198 Depolar (P) -- 0.6493 0.7500 0.7500 Depolar (U) -- 0.7874 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.06 0.00 0.00 0.00 0.02 0.00 0.00 0.02 2 8 -0.08 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.09 -0.01 0.00 0.00 0.00 0.03 0.00 0.00 0.05 4 1 -0.40 0.22 -0.01 0.27 -0.04 -0.02 0.34 -0.03 -0.02 5 6 -0.05 -0.02 0.00 0.00 0.00 -0.09 0.00 0.00 -0.01 6 1 -0.40 0.22 0.01 -0.27 0.04 -0.02 -0.34 0.03 -0.02 7 1 0.07 0.18 -0.01 0.18 -0.02 0.03 0.33 0.44 0.01 8 1 0.07 0.18 0.01 -0.18 0.02 0.03 -0.33 -0.44 0.01 9 7 0.07 0.05 0.00 0.00 0.00 0.04 0.00 0.00 -0.01 10 6 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 11 1 0.07 -0.11 0.00 -0.43 0.44 0.00 0.12 -0.25 0.02 12 1 0.07 -0.11 0.00 0.43 -0.44 0.00 -0.12 0.25 0.02 13 1 -0.63 0.17 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 19 20 21 A A A Frequencies -- 1308.3649 1321.2932 1359.4596 Red. masses -- 1.3796 1.5564 1.3964 Frc consts -- 1.3914 1.6009 1.5205 IR Inten -- 128.8451 15.2655 43.6890 Raman Activ -- 2.8670 1.9805 7.2105 Depolar (P) -- 0.3077 0.7132 0.4512 Depolar (U) -- 0.4706 0.8326 0.6218 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.09 -0.03 0.00 -0.06 -0.01 0.00 2 8 0.04 -0.07 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 3 6 -0.10 0.03 0.00 0.00 -0.04 0.00 -0.03 0.01 0.00 4 1 0.37 -0.19 0.02 -0.07 0.00 -0.01 0.08 -0.06 0.02 5 6 0.02 -0.02 0.00 0.09 0.15 0.00 0.06 0.01 0.00 6 1 0.37 -0.19 -0.02 -0.07 0.00 0.01 0.08 -0.06 -0.02 7 1 0.01 -0.03 0.00 -0.37 -0.57 0.01 -0.02 -0.11 0.00 8 1 0.01 -0.03 0.00 -0.37 -0.57 -0.01 -0.02 -0.11 0.00 9 7 0.08 0.06 0.00 0.03 0.04 0.00 0.02 -0.01 0.00 10 6 -0.03 -0.02 0.00 -0.05 -0.04 0.00 -0.11 0.12 0.00 11 1 -0.11 0.12 -0.02 -0.12 0.04 -0.01 0.46 -0.49 0.00 12 1 -0.11 0.12 0.02 -0.12 0.04 0.01 0.46 -0.49 0.00 13 1 -0.72 0.23 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 1389.3003 1510.7464 1528.8043 Red. masses -- 3.3877 1.0825 1.0858 Frc consts -- 3.8525 1.4557 1.4953 IR Inten -- 248.5807 1.0621 1.3940 Raman Activ -- 1.5096 22.4966 10.9819 Depolar (P) -- 0.3865 0.6917 0.7324 Depolar (U) -- 0.5576 0.8178 0.8455 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.17 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 2 8 -0.16 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.17 0.11 0.00 0.03 0.06 0.00 0.01 0.04 0.00 4 1 0.46 -0.11 -0.02 -0.19 -0.42 0.37 -0.09 -0.22 0.19 5 6 0.00 -0.07 0.00 0.03 -0.02 0.00 -0.04 0.03 0.00 6 1 0.46 -0.11 0.02 -0.19 -0.42 -0.37 -0.09 -0.22 -0.19 7 1 0.11 0.19 -0.04 -0.25 0.16 -0.23 0.27 -0.16 0.25 8 1 0.11 0.19 0.04 -0.25 0.16 0.23 0.27 -0.16 -0.25 9 7 -0.02 0.06 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 -0.04 0.00 0.00 0.00 -0.01 0.00 0.04 0.04 0.00 11 1 0.01 -0.08 0.01 0.03 0.05 -0.04 -0.29 -0.25 0.30 12 1 0.01 -0.08 -0.01 0.03 0.05 0.04 -0.29 -0.25 -0.30 13 1 0.44 -0.19 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1548.2237 1785.9398 3038.8245 Red. masses -- 1.1019 7.3697 1.0591 Frc consts -- 1.5562 13.8495 5.7621 IR Inten -- 5.4431 156.2787 39.3070 Raman Activ -- 26.0146 13.0687 84.9402 Depolar (P) -- 0.4757 0.1177 0.1424 Depolar (U) -- 0.6447 0.2106 0.2492 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.36 0.49 0.00 0.00 0.00 0.00 2 8 0.01 0.00 0.00 -0.04 -0.05 0.00 0.00 0.00 0.00 3 6 -0.01 -0.03 0.00 -0.02 -0.03 0.00 -0.03 -0.06 0.00 4 1 0.07 0.14 -0.13 0.08 -0.15 0.07 0.15 0.37 0.58 5 6 0.05 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 6 1 0.07 0.14 0.13 0.08 -0.15 -0.07 0.15 0.37 -0.58 7 1 -0.29 0.18 -0.28 -0.04 -0.04 0.00 0.03 -0.02 -0.05 8 1 -0.29 0.18 0.28 -0.04 -0.04 0.00 0.03 -0.02 0.05 9 7 0.00 -0.01 0.00 -0.24 -0.33 0.00 0.00 0.00 0.00 10 6 0.05 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 -0.29 -0.27 0.32 0.22 -0.06 -0.10 0.02 0.02 0.05 12 1 -0.29 -0.27 -0.32 0.22 -0.06 0.10 0.02 0.02 -0.05 13 1 -0.04 0.01 0.00 -0.49 0.14 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3048.5181 3068.4716 3073.1737 Red. masses -- 1.0592 1.1056 1.1071 Frc consts -- 5.7998 6.1333 6.1604 IR Inten -- 55.0996 22.4062 12.4612 Raman Activ -- 145.3499 30.7965 141.5350 Depolar (P) -- 0.1349 0.7500 0.7500 Depolar (U) -- 0.2377 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 -0.03 4 1 -0.01 -0.02 -0.04 0.15 0.37 0.53 0.05 0.12 0.17 5 6 0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 6 1 -0.01 -0.02 0.04 -0.15 -0.37 0.53 -0.05 -0.12 0.17 7 1 -0.05 0.03 0.08 0.07 -0.05 -0.12 -0.05 0.03 0.08 8 1 -0.05 0.03 -0.08 -0.07 0.05 -0.12 0.05 -0.03 0.08 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.05 -0.05 0.00 0.00 0.00 -0.02 0.00 0.00 0.09 11 1 0.29 0.27 0.57 0.08 0.07 0.15 -0.29 -0.27 -0.53 12 1 0.29 0.27 -0.57 -0.08 -0.07 0.15 0.29 0.27 -0.53 13 1 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 -- 3085.8317 3127.0566 3769.7280 Red. masses -- 1.0608 1.1071 1.0663 Frc consts -- 5.9516 6.3784 8.9282 IR Inten -- 33.3579 38.2016 47.6742 Raman Activ -- 123.0359 69.2805 82.7725 Depolar (P) -- 0.0521 0.7500 0.2868 Depolar (U) -- 0.0990 0.8571 0.4457 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.06 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.00 4 1 0.02 0.04 0.06 -0.03 -0.06 -0.09 0.00 0.00 0.00 5 6 0.06 -0.04 0.00 0.00 0.00 0.09 0.00 0.00 0.00 6 1 0.02 0.04 -0.06 0.03 0.06 -0.09 0.00 0.00 0.00 7 1 -0.33 0.22 0.57 0.34 -0.22 -0.55 0.00 0.00 0.00 8 1 -0.33 0.22 -0.57 -0.34 0.22 -0.55 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.00 11 1 -0.04 -0.04 -0.08 -0.06 -0.06 -0.11 0.00 0.00 0.00 12 1 -0.04 -0.04 0.08 0.06 0.06 -0.11 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.36 -0.93 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 85.05276 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 248.76945 539.75545 755.06692 X 0.99936 0.03590 0.00000 Y -0.03590 0.99936 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.34817 0.16047 0.11471 Rotational constants (GHZ): 7.25467 3.34363 2.39017 1 imaginary frequencies ignored. Zero-point vibrational energy 289978.7 (Joules/Mol) 69.30657 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 347.43 486.77 606.37 759.13 920.98 (Kelvin) 1076.76 1116.12 1267.30 1317.65 1330.48 1462.14 1508.58 1566.32 1714.86 1765.58 1797.76 1842.34 1882.44 1901.04 1955.96 1998.89 2173.62 2199.61 2227.55 2569.57 4372.19 4386.13 4414.84 4421.61 4439.82 4499.13 5423.79 Zero-point correction= 0.110447 (Hartree/Particle) Thermal correction to Energy= 0.115325 Thermal correction to Enthalpy= 0.116269 Thermal correction to Gibbs Free Energy= 0.082240 Sum of electronic and zero-point Energies= -286.486025 Sum of electronic and thermal Energies= -286.481146 Sum of electronic and thermal Enthalpies= -286.480202 Sum of electronic and thermal Free Energies= -286.514232 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 72.368 18.253 71.621 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.235 Rotational 0.889 2.981 26.119 Vibrational 70.590 12.291 6.266 Vibration 1 0.658 1.777 1.792 Vibration 2 0.719 1.599 1.220 Vibration 3 0.784 1.424 0.887 Vibration 4 0.883 1.189 0.593 Q Log10(Q) Ln(Q) Total Bot 0.148702D-37 -37.827683 -87.101459 Total V=0 0.942595D+13 12.974325 29.874488 Vib (Bot) 0.423149D-50 -50.373507 -115.989286 Vib (Bot) 1 0.811454D+00 -0.090736 -0.208927 Vib (Bot) 2 0.549428D+00 -0.260089 -0.598877 Vib (Bot) 3 0.416168D+00 -0.380731 -0.876666 Vib (Bot) 4 0.303784D+00 -0.517434 -1.191437 Vib (V=0) 0.268226D+01 0.428501 0.986661 Vib (V=0) 1 0.145313D+01 0.162305 0.373720 Vib (V=0) 2 0.124288D+01 0.094429 0.217432 Vib (V=0) 3 0.115054D+01 0.060900 0.140227 Vib (V=0) 4 0.108505D+01 0.035450 0.081627 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308310D+08 7.488988 17.244032 Rotational 0.113982D+06 5.056836 11.643796 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000240295 -0.000003801 0.000511921 2 8 -0.000340151 0.000003647 -0.000064493 3 6 0.000139057 0.000002475 -0.000148547 4 1 -0.000082930 -0.000002125 -0.000001255 5 6 0.000351209 -0.000000498 -0.000008335 6 1 -0.000082818 0.000001304 -0.000001115 7 1 -0.000086117 0.000030329 -0.000059068 8 1 -0.000086303 -0.000030016 -0.000058577 9 7 0.000051934 -0.000000808 -0.000315489 10 6 -0.000358527 0.000000465 0.000363444 11 1 0.000035690 -0.000054101 -0.000095217 12 1 0.000035586 0.000054731 -0.000095663 13 1 0.000183074 -0.000001602 -0.000027605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511921 RMS 0.000165304 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000240( 1) -0.000004( 14) 0.000512( 27) 2 O -0.000340( 2) 0.000004( 15) -0.000064( 28) 3 C 0.000139( 3) 0.000002( 16) -0.000149( 29) 4 H -0.000083( 4) -0.000002( 17) -0.000001( 30) 5 C 0.000351( 5) 0.000000( 18) -0.000008( 31) 6 H -0.000083( 6) 0.000001( 19) -0.000001( 32) 7 H -0.000086( 7) 0.000030( 20) -0.000059( 33) 8 H -0.000086( 8) -0.000030( 21) -0.000059( 34) 9 N 0.000052( 9) -0.000001( 22) -0.000315( 35) 10 C -0.000359( 10) 0.000000( 23) 0.000363( 36) 11 H 0.000036( 11) -0.000054( 24) -0.000095( 37) 12 H 0.000036( 12) 0.000055( 25) -0.000096( 38) 13 H 0.000183( 13) -0.000002( 26) -0.000028( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000511921 RMS 0.000165304 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 --- -0.00052 0.00552 0.01332 0.02202 0.02788 Eigenvalues --- 0.03556 0.04142 0.05538 0.05870 0.06611 Eigenvalues --- 0.07550 0.07851 0.09993 0.11684 0.13006 Eigenvalues --- 0.15198 0.17171 0.20480 0.22932 0.24053 Eigenvalues --- 0.26134 0.36147 0.45706 0.55883 0.68403 Eigenvalues --- 0.72174 0.76677 0.78777 0.79631 0.85959 Eigenvalues --- 0.91341 1.05209 1.49812 Eigenvalue 1 out of range, new value = 0.000524 Eigenvector: 1 X1 0.00000 Y1 -0.04504 Z1 0.00000 X2 0.00001 Y2 -0.11353 Z2 -0.00001 X3 -0.00001 Y3 0.15057 Z3 -0.00001 X4 -0.21905 Y4 0.32761 Z4 -0.09048 X5 -0.00001 Y5 -0.12677 Z5 0.00002 X6 0.21900 Y6 0.32766 Z6 0.09040 X7 0.12321 Y7 -0.33185 Z7 -0.24894 X8 -0.12325 Y8 -0.33176 Z8 0.24906 X9 0.00000 Y9 -0.08870 Z9 0.00000 X10 0.00001 Y10 0.09251 Z10 0.00000 X11 -0.14371 Y11 0.25192 Z11 -0.15341 X12 0.14378 Y12 0.25190 Z12 0.15339 X13 0.00000 Y13 -0.11427 Z13 0.00000 Angle between quadratic step and forces= 55.89 degrees. Linear search not attempted -- first point. TrRot= 0.000089 -0.000002 0.000156 0.000003 -0.000014 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.17758 0.00024 0.00000 0.00054 0.00061 -0.17697 Y1 0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00002 Z1 1.41691 0.00051 0.00000 0.00082 0.00098 1.41788 X2 -0.13281 -0.00034 0.00000 -0.00112 -0.00109 -0.13390 Y2 -0.00002 0.00000 0.00000 0.00007 0.00007 0.00005 Z2 3.98183 -0.00006 0.00000 0.00053 0.00068 3.98251 X3 2.25925 0.00014 0.00000 0.00070 0.00079 2.26004 Y3 0.00010 0.00000 0.00000 0.00011 0.00012 0.00022 Z3 -0.10117 -0.00015 0.00000 -0.00040 -0.00021 -0.10138 X4 3.41302 -0.00008 0.00000 -0.00022 -0.00015 3.41287 Y4 1.66681 0.00000 0.00000 0.00052 0.00054 1.66735 Z4 0.34530 0.00000 0.00000 -0.00031 -0.00011 0.34519 X5 1.24274 0.00035 0.00000 0.00060 0.00073 1.24347 Y5 -0.00022 0.00000 0.00000 -0.00008 -0.00008 -0.00030 Z5 -2.83731 -0.00001 0.00000 -0.00026 -0.00008 -2.83739 X6 3.41328 -0.00008 0.00000 0.00010 0.00019 3.41347 Y6 -1.66634 0.00000 0.00000 -0.00006 -0.00004 -1.66638 Z6 0.34561 0.00000 0.00000 -0.00022 -0.00001 0.34560 X7 1.88602 -0.00009 0.00000 -0.00131 -0.00118 1.88484 Y7 1.66248 0.00003 0.00000 0.00003 0.00004 1.66251 Z7 -3.88305 -0.00006 0.00000 -0.00136 -0.00118 -3.88423 X8 1.88578 -0.00009 0.00000 -0.00146 -0.00131 1.88447 Y8 -1.66335 -0.00003 0.00000 -0.00045 -0.00044 -1.66379 Z8 -3.88252 -0.00006 0.00000 -0.00103 -0.00085 -3.88337 X9 -2.25259 0.00005 0.00000 0.00081 0.00090 -2.25170 Y9 0.00004 0.00000 0.00000 -0.00010 -0.00012 -0.00008 Z9 0.21534 -0.00032 0.00000 -0.00017 -0.00005 0.21529 X10 -1.69506 -0.00036 0.00000 -0.00046 -0.00034 -1.69540 Y10 0.00001 0.00000 0.00000 0.00005 0.00004 0.00004 Z10 -2.49405 0.00036 0.00000 0.00082 0.00096 -2.49309 X11 -2.57666 0.00004 0.00000 0.00054 0.00069 -2.57598 Y11 -1.66028 -0.00005 0.00000 0.00002 0.00000 -1.66028 Z11 -3.36858 -0.00010 0.00000 -0.00066 -0.00054 -3.36912 X12 -2.57641 0.00004 0.00000 0.00073 0.00085 -2.57555 Y12 1.66044 0.00005 0.00000 0.00032 0.00030 1.66075 Z12 -3.36855 -0.00010 0.00000 -0.00041 -0.00029 -3.36884 X13 1.60951 0.00018 0.00000 -0.00073 -0.00070 1.60881 Y13 0.00043 0.00000 0.00000 -0.00039 -0.00038 0.00005 Z13 4.54349 -0.00003 0.00000 0.00053 0.00071 4.54419 Item Value Threshold Converged? Maximum Force 0.000512 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.001306 0.001800 YES RMS Displacement 0.000612 0.001200 YES Predicted change in Energy=-1.123320D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C4H7N1O1|PCUSER|14-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||4-Butanelactim (2-Hydroxy-1-pyr roline)||0,1|C,-0.0939710542,0.0000382097,0.7497953172|O,-0.0702791541 ,-0.0000099983,2.1070945258|C,1.1955443517,0.0000505545,-0.0535382074| H,1.806091179,0.8820372234,0.182722568|C,0.657628347,-0.000117463,-1.5 014374261|H,1.8062302963,-0.8817906966,0.1828887458|H,0.9980373875,0.8 797443519,-2.0548205381|H,0.9979113237,-0.8802057495,-2.0545408731|N,- 1.1920210227,0.0000192594,0.1139515186|C,-0.8969881638,0.0000027447,-1 .3197932248|H,-1.3635114535,-0.8785815229,-1.7825762038|H,-1.363375554 9,0.8786690245,-1.7825585609|H,0.8517163292,0.0002282657,2.4043092723| |Version=x86-Win32-G03RevB.04|State=1-A|HF=-286.5964716|RMSD=4.583e-00 9|RMSF=1.653e-004|Dipole=1.4725327,0.0001576,-0.3051615|DipoleDeriv=0. 7849538,-0.0000272,0.2138693,-0.0000157,0.1503686,-0.0000363,0.2274417 ,0.0000073,1.6262303,-0.2598435,0.000072,0.0275545,0.0001074,-0.39003, 0.0000737,-0.2622748,-0.0000156,-1.4858603,-0.0654096,-0.0000151,0.088 2078,0.0000104,0.2206774,0.0000095,0.0950782,-0.0000058,-0.1223057,-0. 0378398,-0.0604334,-0.0509879,-0.1012778,-0.0564331,-0.0505344,-0.0346 096,-0.0539024,0.0078296,-0.0566841,0.0000139,0.0206149,0.0000065,0.15 10511,-0.0000012,-0.0621768,-0.0000212,0.0494434,-0.0378629,0.060432,- 0.0510079,0.1012724,-0.05638,0.0505308,-0.0346357,0.0539041,0.0078221, 0.0097268,-0.0439088,0.0459007,-0.0613594,-0.0626496,0.1010237,0.03114 24,0.0621985,-0.0334178,0.0097367,0.0439107,0.045864,0.0613587,-0.0627 195,-0.101017,0.0311079,-0.0621911,-0.0333618,-0.7929334,0.0000096,-0. 2992325,-0.0000248,-0.3362378,-0.0000265,0.0493581,-0.0000026,-0.76631 25,0.3546201,-0.0000025,-0.0124505,-0.0000005,0.2842041,-0.0000005,0.0 694265,0.0000051,0.5005646,-0.0259044,-0.0605691,-0.0137867,-0.0960855 ,-0.0843643,-0.1087239,-0.0731347,-0.0624665,-0.0694331,-0.0258809,0.0 605653,-0.0137602,0.0960841,-0.0843978,0.1087306,-0.0731326,0.0624688, -0.0694458,0.1433214,-0.0000475,-0.0007856,-0.0000758,0.3269111,-0.000 0284,0.0364094,0.0000214,0.3882471|Polar=51.6054393,0.0007461,36.36835 15,7.4844254,0.0005156,56.9789708|PolarDeriv=6.7843438,0.0003348,0.739 9827,3.6722372,0.0000085,5.342102,-0.0001473,2.0058038,0.0002955,-0.00 00065,1.9911746,0.0001225,1.4602756,-0.0004158,1.3314722,0.9818775,-0. 0001534,2.2349126,-4.6591969,-0.0010388,-0.2514155,-0.8882244,-0.00081 08,-5.7189438,-0.0007965,-0.969018,-0.0006864,-0.0009072,2.018688,-0.0 013878,-0.294786,-0.0000094,-0.4812765,-2.0936634,-0.000516,6.52441,-4 .6926586,0.0002006,-2.7771511,-1.6888132,0.0003517,2.2014783,0.0002494 ,-4.5079918,-0.0015342,0.000274,-2.2007649,0.0005528,-0.9814856,0.0004 854,-1.5283038,1.2127314,0.0004898,1.991585,5.2933499,2.6369528,1.7579 787,1.2982583,0.3893021,0.3152981,2.4962265,3.5324861,4.2751553,0.5740 78,1.3762208,0.9014975,1.04684,0.6005016,0.8492369,1.4180633,1.7705728 ,0.7746245,2.5513093,-0.000457,-1.3498904,-0.3448316,0.000289,-1.03237 46,-0.0004623,-1.9488329,0.0021094,0.00051,3.1469009,-0.0012894,-0.274 2726,0.0002768,2.1555246,-1.3631528,-0.000937,-0.8722033,5.2943592,-2. 6368193,1.7578166,1.2988832,-0.3896185,0.315623,-2.4962265,3.532184,-4 .27321,-0.5744412,1.3763041,-0.9015656,1.0474066,-0.600875,0.8492456,1 .4183694,-1.7705843,0.7752498,1.3921565,1.736915,0.9397693,-1.7422592, -0.6516422,1.1273527,0.8456867,1.6269832,4.1154236,-0.7408506,-2.93345 01,1.8503421,-0.4284588,-0.537489,-1.4981046,1.5835049,2.387651,-3.764 3447,1.3914579,-1.737184,0.940004,-1.7414628,0.6515354,1.1266339,-0.84 55856,1.6271019,-4.1183425,0.7405243,-2.9335374,-1.8496938,-0.4279316, 0.5373382,-1.4982831,1.5827615,-2.3875355,-3.7619808,-9.3370398,-0.000 1601,-0.9559118,-1.1149199,-0.0000778,-5.7989535,0.000015,-3.9511862,- 0.0000404,0.0001513,-0.1462246,0.0001214,-2.0979797,0.000009,-0.421342 6,-5.2751484,0.0003254,-3.3683335,-2.117269,0.0005526,2.1068536,2.4477 765,0.0001811,0.829677,0.0005129,4.2558538,-0.0009096,-0.0001093,3.575 3971,-0.0002055,2.5533822,-0.0000125,2.9263313,3.396277,-0.0000835,4.6 745586,-3.4419479,-2.3930127,-1.4544342,-2.4878327,-0.669862,-1.450866 5,-1.9271483,-3.227671,-4.45884,-1.2658154,-3.1538652,-2.2527522,-1.27 71533,-0.9169578,-1.3787893,-2.5238103,-2.5431417,-4.1693204,-3.441018 ,2.392748,-1.454402,-2.487626,0.6696733,-1.4506963,1.9268409,-3.227719 7,4.4599202,1.2657296,-3.1541333,2.2531554,-1.2767606,0.9169136,-1.378 8952,-2.52341,2.5434282,-4.1692638,4.9821534,0.0009681,0.0008002,3.778 8147,0.0006703,4.1936696,0.0008352,1.2520069,0.000659,0.0008632,1.0372 9,0.0011025,0.9509237,0.0002351,0.0731846,2.1855998,0.0004841,3.130106 |HyperPolar=60.510546,0.0022877,21.6489877,0.0007213,-2.928704,-0.0002 742,-39.7510823,28.6269755,0.0119562,-87.7810166|PG=C01 [X(C4H7N1O1)]| NImag=1||0.79549801,0.00002198,0.18381242,0.18425520,0.00000005,0.7634 3050,-0.11394763,-0.00001129,-0.01666892,0.57276127,-0.00001233,-0.040 80814,0.00000243,0.00012842,0.02059834,0.04477273,0.00001548,-0.324942 27,0.13946542,0.00002263,0.47978875,-0.14785734,-0.00000255,0.04034280 ,0.00561898,0.00000141,-0.00501645,0.53722454,-0.00000021,-0.08524452, -0.00000006,-0.00000030,0.00722209,0.00000116,-0.00000886,0.56658162,0 .03927003,0.00000018,-0.10150735,0.02651133,0.00000119,-0.02822217,0.0 5737360,-0.00001456,0.43175394,-0.01742543,-0.02445575,-0.00902597,0.0 0110455,0.00219145,0.00045598,-0.12342885,-0.11500359,-0.02913320,0.13 539917,-0.00015173,0.00356835,-0.00078937,0.00005107,0.00036925,0.0013 8503,-0.11342989,-0.21827463,-0.04309981,0.12496250,0.23428020,0.00818 505,0.01892798,0.00556142,-0.00036979,-0.00144482,0.00084976,-0.027521 18,-0.04076499,-0.05842023,0.03216508,0.04483264,0.06267615,0.01481058 ,0.00000325,0.01335531,-0.00497883,-0.00000044,0.00460623,-0.08230656, -0.00000088,-0.02924610,-0.00302140,0.00250182,-0.01527055,0.41334306, 0.00000049,-0.00113935,-0.00000029,-0.00000118,0.00280013,0.00000079,- 0.00000406,-0.08067197,-0.00001128,-0.00535636,0.00214084,-0.02271646, 0.00000459,0.60550777,0.01509095,-0.00000241,-0.03765194,0.00152921,-0 .00000006,-0.00015653,-0.03412094,-0.00001064,-0.16019791,-0.00063707, 0.00047789,-0.00620624,-0.07196413,-0.00001538,0.52220685,-0.01742742, 0.02445141,-0.00903091,0.00110580,-0.00219196,0.00045570,-0.12346691,0 .11501644,-0.02916187,0.01160202,-0.01528821,0.00365921,-0.00302220,0. 00535456,-0.00063807,0.13544065,0.00014961,0.00356786,0.00078955,-0.00 005139,0.00036931,-0.00138494,0.11344547,-0.21822809,0.04312750,0.0152 9402,-0.02312870,0.00487484,-0.00250590,0.00214597,-0.00048053,-0.1249 7560,0.23422879,0.00818705,-0.01892592,0.00556415,-0.00037064,0.001444 26,0.00085040,-0.02755100,0.04079420,-0.05843775,0.00365698,-0.0048696 7,0.00171341,-0.01527563,0.02271061,-0.00620913,0.03219806,-0.04486145 ,0.06269349,-0.00352496,0.00056142,-0.00186563,0.00088067,-0.00028861, 0.00013130,0.00353259,0.01078267,-0.00836864,0.00088140,0.00032356,0.0 0065785,-0.07129801,-0.06704857,0.04314635,-0.00005604,0.00032590,-0.0 0247755,0.07917691,0.00025534,-0.00007982,-0.00089850,0.00012937,-0.00 005390,0.00006356,0.00106221,0.00198075,-0.00272310,0.00015187,0.00176 623,-0.00012879,-0.06637160,-0.22895717,0.10868511,-0.00017286,0.00077 646,0.00019627,0.07162153,0.24254587,-0.00228933,0.00045609,-0.0027003 4,0.00110202,-0.00043702,-0.00117497,0.00779013,0.02340777,-0.01442067 ,0.00010433,0.00011374,0.00191855,0.04161866,0.10617727,-0.11450455,-0 .00024201,0.00010185,-0.00362712,-0.04268140,-0.11649190,0.12440072,-0 .00352323,-0.00056185,-0.00186466,0.00088021,0.00028855,0.00013151,0.0 0353004,-0.01078555,-0.00836559,-0.00005583,-0.00032640,-0.00247857,-0 .07127849,0.06703829,0.04311027,0.00088133,-0.00032362,0.00065773,0.00 382504,-0.00855467,-0.00579091,0.07915852,-0.00025538,-0.00007999,0.00 089737,-0.00012904,-0.00005393,-0.00006400,-0.00106000,0.00197611,0.00 271848,0.00017278,0.00077695,-0.00019708,0.06636047,-0.22904237,-0.108 65194,-0.00015195,0.00176631,0.00012869,0.00854911,-0.02239442,-0.0139 7845,-0.07161065,0.24263758,-0.00228900,-0.00045646,-0.00269875,0.0011 0154,0.00043704,-0.00117427,0.00778572,-0.02341571,-0.01441557,-0.0002 4219,-0.00010276,-0.00362853,0.04158324,-0.10614541,-0.11443719,0.0001 0437,-0.00011373,0.00191860,-0.00579158,0.01398945,0.01012818,-0.04264 010,0.11645895,0.12432687,-0.49311551,-0.00000830,-0.17589650,0.004752 35,0.00000047,-0.02848903,-0.04750404,-0.00000045,-0.00429852,-0.00334 136,0.00116498,0.00300242,-0.02034237,-0.00000086,0.02214327,-0.003341 96,-0.00116472,0.00300370,-0.00285113,0.00043285,0.00123296,-0.0028498 0,-0.00043173,0.00123306,0.63160055,-0.00000925,-0.05499059,-0.0000037 1,0.00000222,0.00109894,0.00000109,-0.00000179,0.03063809,-0.00000107, 0.00422134,-0.00050062,-0.00355103,-0.00000028,0.00580379,-0.00000272, -0.00422069,-0.00050058,0.00355131,0.00097523,-0.00003206,-0.00037424, -0.00097496,-0.00003223,0.00037446,0.00000813,0.08252858,-0.23950601,- 0.00000519,-0.21796854,-0.05728916,-0.00000108,-0.04753615,0.00175683, -0.00000052,0.00364682,0.00180092,0.00089080,-0.00059519,0.02166607,0. 00000096,-0.01814400,0.00180059,-0.00089032,-0.00059529,0.00209484,-0. 00054635,-0.00069908,0.00209357,0.00054509,-0.00069922,0.21410430,0.00 000691,0.52593145,-0.00948204,0.00000005,-0.03182918,-0.00670811,0.000 00026,-0.00579692,-0.02237495,-0.00000026,-0.01967068,-0.00163807,0.00 062558,-0.00045290,-0.14425347,0.00000887,0.00221325,-0.00163866,-0.00 062658,-0.00045208,-0.00830615,0.00165031,-0.00066692,-0.00830585,-0.0 0164860,-0.00066711,-0.07512127,0.00000040,0.04952128,0.46908630,0.000 00022,-0.00381674,-0.00000160,0.00000070,0.01042870,-0.00000101,-0.000 00375,-0.00670653,0.00000155,-0.00152369,-0.00018228,-0.00055713,0.000 00576,-0.08295011,-0.00000094,0.00152375,-0.00018181,0.00055638,-0.026 13237,0.00195934,0.00128877,0.02613997,0.00195642,-0.00128969,-0.00000 089,-0.07735264,-0.00000172,0.00001085,0.59923609,-0.01264933,0.000001 09,-0.06633965,0.00031049,-0.00000184,0.00758834,-0.02326664,0.0000032 2,-0.00021571,0.00071508,0.00061115,-0.00381138,0.00440246,0.00000007, -0.06996508,0.00071498,-0.00061254,-0.00381351,0.01409858,-0.00207034, -0.00080610,0.01409007,0.00206757,-0.00080596,-0.00740467,-0.00000174, -0.18350521,0.09611552,-0.00000037,0.49268494,-0.00037994,0.00011382,0 .00028375,0.00055762,0.00019452,0.00078526,-0.00285087,-0.00143059,0.0 0070261,-0.00040297,0.00016543,-0.00121600,-0.01306108,-0.02269496,-0. 00992787,0.00003186,-0.00003494,-0.00017966,-0.00391116,-0.00014114,-0 .00032153,0.00156667,0.00005204,-0.00003540,0.00554971,0.00682295,0.00 118006,-0.09623122,-0.08825266,-0.04348196,0.10268739,0.00213957,0.000 67887,0.00148939,-0.00016190,-0.00033419,-0.00068521,0.00066117,-0.000 24933,0.00033400,0.00006456,-0.00005203,0.00024660,0.00254202,0.002575 66,0.00205368,-0.00009322,-0.00003720,0.00000068,-0.00005186,0.0008559 2,-0.00023294,-0.00029360,0.00167114,0.00023580,0.00087245,0.00653249, -0.00223829,-0.08838536,-0.22310353,-0.08339826,0.09411563,0.23568579, 0.00480088,-0.00410866,-0.00095251,-0.00193423,0.00207392,-0.00354805, 0.00064121,-0.00048984,-0.00064952,-0.00038878,0.00011017,0.00046262,0 .00261396,0.00298633,0.00263642,-0.00011809,0.00009495,0.00000569,0.00 082048,0.00031299,-0.00006450,0.00003839,0.00033263,0.00114346,-0.0155 8004,-0.02638031,-0.02552122,-0.04321551,-0.07944763,-0.08557586,0.046 43952,0.09294376,0.10456245,-0.00038007,-0.00011364,0.00028375,0.00055 739,-0.00019501,0.00078481,-0.00284919,0.00143091,0.00070120,0.0000318 8,0.00003482,-0.00017930,-0.01305653,0.02269893,-0.00992548,-0.0004030 5,-0.00016578,-0.00121606,0.00156667,-0.00005192,-0.00003530,-0.003912 72,0.00014163,-0.00032175,0.00554850,-0.00682205,0.00117920,-0.0962044 8,0.08823247,-0.04346695,0.00653237,-0.01146518,0.00559556,0.10265749, -0.00213985,0.00067914,-0.00148953,0.00016184,-0.00033432,0.00068523,- 0.00065986,-0.00024994,-0.00033380,0.00009325,-0.00003727,-0.00000053, -0.00253863,0.00257257,-0.00205220,-0.00006446,-0.00005207,-0.00024632 ,0.00029399,0.00167081,-0.00023591,0.00005241,0.00085647,0.00023284,-0 .00087228,0.00653370,0.00223895,0.08836483,-0.22313254,0.08340115,0.01 146039,-0.02414182,0.01079504,-0.09409593,0.23571702,0.00480183,0.0041 0891,-0.00095158,-0.00193433,-0.00207374,-0.00354760,0.00064086,0.0004 8993,-0.00064937,-0.00011812,-0.00009496,0.00000556,0.00261426,-0.0029 8722,0.00263510,-0.00038879,-0.00011009,0.00046276,0.00003840,-0.00033 258,0.00114339,0.00082130,-0.00031323,-0.00006405,-0.01557677,0.026381 91,-0.02552230,-0.04320241,0.07945205,-0.08557171,0.00559400,-0.010796 29,0.00778500,0.04642309,-0.09294774,0.10455924,-0.00324500,0.00000142 ,0.00766096,-0.46258428,-0.00011673,-0.15228656,0.00273255,0.00000067, 0.00368584,0.00029489,-0.00063353,-0.00018132,-0.00153469,0.00000025,- 0.00001973,0.00029460,0.00063354,-0.00018090,0.00008416,-0.00001129,0. 00017928,0.00008410,0.00001132,0.00017919,0.00101633,-0.00000125,-0.00 040249,0.00117797,-0.00000036,-0.00017765,-0.00008837,0.00005573,0.000 28667,-0.00008827,-0.00005571,0.00028669,0.46185601,0.00000155,-0.0061 4749,0.00000427,-0.00011852,-0.00130228,-0.00003982,0.00000051,0.00122 634,0.00000071,-0.00081240,-0.00072627,0.00047877,-0.00000018,-0.00078 576,0.00000014,0.00081279,-0.00072626,-0.00047904,0.00008800,-0.000038 02,0.00020498,-0.00008791,-0.00003804,-0.00020479,0.00000034,0.0002731 2,0.00000077,-0.00000037,0.00384564,0.00000084,-0.00037050,-0.00008178 ,0.00077663,0.00037076,-0.00008175,-0.00077697,0.00011593,0.00458255,- 0.05263005,-0.00001115,-0.01884314,-0.09145294,-0.00002291,-0.07877526 ,0.00114507,0.00000003,0.00173549,0.00064694,0.00053515,-0.00052590,-0 .00070377,0.,-0.00000580,0.00064684,-0.00053510,-0.00052569,0.00019699 ,-0.00005583,0.00040647,0.00019699,0.00005593,0.00040643,0.00252582,-0 .00000085,-0.00879207,-0.00189634,0.00000133,0.00013688,0.00017723,0.0 0004708,-0.00028398,0.00017721,-0.00004719,-0.00028443,0.14097000,0.00 003351,0.10535101||-0.00024030,0.00000380,-0.00051192,0.00034015,-0.00 000365,0.00006449,-0.00013906,-0.00000248,0.00014855,0.00008293,0.0000 0212,0.00000126,-0.00035121,0.00000050,0.00000834,0.00008282,-0.000001 30,0.00000112,0.00008612,-0.00003033,0.00005907,0.00008630,0.00003002, 0.00005858,-0.00005193,0.00000081,0.00031549,0.00035853,-0.00000046,-0 .00036344,-0.00003569,0.00005410,0.00009522,-0.00003559,-0.00005473,0. 00009566,-0.00018307,0.00000160,0.00002760|||@ IF MATHEMATICALLY YOU END UP WITH THE INCORRECT ANSWER, TRY MULTIPLYING BY THE PAGE NUMBER. Job cpu time: 0 days 0 hours 31 minutes 7.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Tue Dec 14 12:36:08 2010.