Entering Gaussian System, Link 0=g03 Input=d0004.gjf Output=d0004.log Initial command: l1.exe .\gxx.inp d0004.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1808. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 16-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ----------- Pyrrolidine ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.98171 0.12072 -0.7758 C -1.02944 0.08945 0.77735 C 0.46673 0.08939 1.20257 C 1.24297 0.12085 -0.14352 H -1.06542 1.15557 -1.13358 H -1.7824 -0.45482 -1.25075 H -1.53255 -0.818 1.13033 H -1.58216 0.94161 1.18723 H 0.72129 0.94141 1.84205 H 0.70896 -0.81818 1.76721 H 2.17388 -0.45452 -0.12639 H 1.50213 1.15576 -0.40377 N 0.33573 -0.39415 -1.18117 H 0.31492 -1.41225 -1.10772 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 -0.981706 0.120717 -0.775802 2 6 0 -1.029445 0.089448 0.777348 3 6 0 0.466730 0.089391 1.202571 4 6 0 1.242966 0.120853 -0.143519 5 1 0 -1.065416 1.155567 -1.133585 6 1 0 -1.782404 -0.454823 -1.250752 7 1 0 -1.532548 -0.818002 1.130334 8 1 0 -1.582158 0.941606 1.187233 9 1 0 0.721289 0.941413 1.842049 10 1 0 0.708957 -0.818183 1.767211 11 1 0 2.173878 -0.454517 -0.126391 12 1 0 1.502134 1.155760 -0.403770 13 7 0 0.335726 -0.394146 -1.181170 14 1 0 0.314917 -1.412251 -1.107723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554198 0.000000 3 C 2.452124 1.555427 0.000000 4 C 2.312779 2.452107 1.554185 0.000000 5 H 1.098149 2.188508 2.990289 2.716522 0.000000 6 H 1.094504 2.230777 3.372472 3.272648 1.766680 7 H 2.194989 1.095983 2.196746 3.194938 3.039493 8 H 2.210862 1.095296 2.219111 3.228911 2.387258 9 H 3.229068 2.219121 1.095296 2.210870 3.477437 10 H 3.194807 2.196739 1.095984 2.194958 3.931756 11 H 3.272666 3.372524 2.230769 1.094505 3.754975 12 H 2.716466 2.990143 2.188501 1.098150 2.669259 13 N 1.471406 2.435846 2.435815 1.471403 2.089754 14 H 2.035041 2.759692 2.759608 2.035036 2.915421 6 7 8 9 10 6 H 0.000000 7 H 2.421549 0.000000 8 H 2.816715 1.761227 0.000000 9 H 4.217033 2.946499 2.394713 0.000000 10 H 3.930268 2.330227 2.946599 1.761230 0.000000 11 H 4.112949 3.930531 4.216939 2.816628 2.421564 12 H 3.754936 3.931731 3.477070 2.387335 3.039529 13 N 2.120141 3.002192 3.327439 3.327496 3.002010 14 H 2.309952 2.962289 3.795572 3.795527 2.961997 11 12 13 14 11 H 0.000000 12 H 1.766684 0.000000 13 N 2.120143 2.089753 0.000000 14 H 2.309979 2.915428 1.020963 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.156397 -0.453537 0.192973 2 6 0 0.777711 1.030658 -0.070266 3 6 0 -0.777717 1.030637 -0.070359 4 6 0 -1.156382 -0.453519 0.193049 5 1 0 1.334704 -0.611424 1.264985 6 1 0 2.056450 -0.777376 -0.338979 7 1 0 1.165170 1.362137 -1.040407 8 1 0 1.197291 1.700888 0.687637 9 1 0 -1.197422 1.700991 0.687365 10 1 0 -1.165057 1.361925 -1.040616 11 1 0 -2.056499 -0.777401 -0.338770 12 1 0 -1.334555 -0.611321 1.265097 13 7 0 -0.000013 -1.274039 -0.200124 14 1 0 -0.000050 -1.355571 -1.217827 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8284732 6.6358291 3.8622891 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 2.185274051889 -0.857060790752 0.364666480685 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.185274051889 -0.857060790752 0.364666480685 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.185274051889 -0.857060790752 0.364666480685 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.185274051889 -0.857060790752 0.364666480685 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.469660581085 1.947660786979 -0.132782649951 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.469660581085 1.947660786979 -0.132782649951 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.469660581085 1.947660786979 -0.132782649951 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.469660581085 1.947660786979 -0.132782649951 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.469671216252 1.947621513282 -0.132960105624 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 -1.469671216252 1.947621513282 -0.132960105624 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 -1.469671216252 1.947621513282 -0.132960105624 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.469671216252 1.947621513282 -0.132960105624 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.185245128679 -0.857027404234 0.364809567366 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -2.185245128679 -0.857027404234 0.364809567366 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -2.185245128679 -0.857027404234 0.364809567366 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.185245128679 -0.857027404234 0.364809567366 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 2.522225389314 -1.155423939968 2.390475162627 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 2.522225389314 -1.155423939968 2.390475162627 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 3.886127501277 -1.469027633402 -0.640577653639 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 3.886127501277 -1.469027633402 -0.640577653639 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 2.201852793430 2.574066214751 -1.966084512995 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 2.201852793430 2.574066214751 -1.966084512995 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 2.262552929429 3.214212092694 1.299446061252 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 2.262552929429 3.214212092694 1.299446061252 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -2.262799349234 3.214406945369 1.298931034604 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -2.262799349234 3.214406945369 1.298931034604 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -2.201638211736 2.573664769294 -1.966479238645 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 -2.201638211736 2.573664769294 -1.966479238645 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 29 S 3 bf 73 - 73 -3.886219807120 -1.469074665536 -0.640181659448 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 30 S 1 bf 74 - 74 -3.886219807120 -1.469074665536 -0.640181659448 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 31 S 3 bf 75 - 75 -2.521943234810 -1.155229484386 2.390685979065 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 32 S 1 bf 76 - 76 -2.521943234810 -1.155229484386 2.390685979065 0.1612777588D+00 0.1000000000D+01 Atom N13 Shell 33 S 6 bf 77 - 77 -0.000024663552 -2.407585737675 -0.378179419324 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 N13 Shell 34 SP 3 bf 78 - 81 -0.000024663552 -2.407585737675 -0.378179419324 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 N13 Shell 35 SP 1 bf 82 - 85 -0.000024663552 -2.407585737675 -0.378179419324 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N13 Shell 36 D 1 bf 86 - 91 -0.000024663552 -2.407585737675 -0.378179419324 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 37 S 3 bf 92 - 92 -0.000095093945 -2.561658766744 -2.301358992411 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 38 S 1 bf 93 - 93 -0.000095093945 -2.561658766744 -2.301358992411 0.1612777588D+00 0.1000000000D+01 There are 93 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. 93 basis functions, 176 primitive gaussians, 93 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.2312955570 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) 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) 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) = -212.582016762 A.U. after 12 cycles Convg = 0.4003D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 93 NOA= 20 NOB= 20 NVA= 73 NVB= 73 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 45 IRICut= 45 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 45 degrees of freedom in the 1st order CPHF. 42 vectors were produced by pass 0. AX will form 42 AO Fock derivatives at one time. 42 vectors were produced by pass 1. 42 vectors were produced by pass 2. 42 vectors were produced by pass 3. 42 vectors were produced by pass 4. 16 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.07D-15 Conv= 1.00D-12. Inverted reduced A of dimension 229 with in-core refinement. Isotropic polarizability for W= 0.000000 46.72 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31035 -10.19910 -10.19909 -10.17730 -10.17712 Alpha occ. eigenvalues -- -0.90713 -0.74767 -0.71134 -0.59482 -0.57029 Alpha occ. eigenvalues -- -0.49753 -0.45973 -0.42298 -0.42135 -0.36485 Alpha occ. eigenvalues -- -0.34686 -0.33598 -0.33524 -0.31710 -0.22171 Alpha virt. eigenvalues -- 0.07398 0.10404 0.13700 0.14469 0.15637 Alpha virt. eigenvalues -- 0.17078 0.18037 0.18103 0.19597 0.20913 Alpha virt. eigenvalues -- 0.24552 0.25229 0.30303 0.32509 0.52237 Alpha virt. eigenvalues -- 0.55345 0.55920 0.58968 0.59153 0.60875 Alpha virt. eigenvalues -- 0.64920 0.65044 0.69051 0.69347 0.78117 Alpha virt. eigenvalues -- 0.78721 0.81781 0.83919 0.85057 0.86507 Alpha virt. eigenvalues -- 0.87391 0.90098 0.93152 0.94274 0.95013 Alpha virt. eigenvalues -- 0.96586 0.97025 0.98851 1.24048 1.27460 Alpha virt. eigenvalues -- 1.33435 1.35150 1.44294 1.63259 1.70814 Alpha virt. eigenvalues -- 1.77642 1.81944 1.84178 1.87337 1.92015 Alpha virt. eigenvalues -- 1.97135 2.00876 2.02796 2.09366 2.10434 Alpha virt. eigenvalues -- 2.10458 2.19009 2.23639 2.25221 2.37873 Alpha virt. eigenvalues -- 2.39995 2.46906 2.54342 2.61058 2.62188 Alpha virt. eigenvalues -- 2.62810 2.66583 2.87698 3.91673 4.17295 Alpha virt. eigenvalues -- 4.24853 4.43360 4.60408 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.31035 -10.19910 -10.19909 -10.17730 -10.17712 1 1 C 1S -0.00001 -0.70166 0.70276 -0.00302 -0.00308 2 2S 0.00010 -0.03575 0.03497 -0.00042 -0.00049 3 2PX -0.00023 0.00030 -0.00020 0.00003 0.00003 4 2PY -0.00018 0.00009 -0.00009 -0.00010 0.00005 5 2PZ -0.00006 -0.00008 -0.00007 0.00003 0.00000 6 3S 0.00014 0.01588 -0.01190 0.00330 0.00530 7 3PX 0.00005 -0.00253 0.00024 -0.00032 -0.00112 8 3PY 0.00034 0.00119 -0.00045 0.00146 0.00171 9 3PZ -0.00015 0.00052 0.00038 -0.00025 -0.00045 10 4XX 0.00004 0.00627 -0.00620 -0.00008 -0.00016 11 4YY 0.00003 0.00630 -0.00644 -0.00027 -0.00028 12 4ZZ -0.00003 0.00608 -0.00630 -0.00010 -0.00008 13 4XY 0.00005 -0.00002 0.00000 0.00003 0.00005 14 4XZ 0.00004 0.00008 -0.00005 -0.00002 0.00000 15 4YZ 0.00002 -0.00003 0.00003 0.00003 0.00004 16 2 C 1S 0.00000 -0.00282 0.00283 0.70150 0.70289 17 2S 0.00005 0.00027 -0.00016 0.03517 0.03589 18 2PX 0.00002 0.00007 0.00002 0.00001 -0.00007 19 2PY 0.00005 -0.00001 0.00003 0.00000 -0.00001 20 2PZ 0.00001 0.00000 0.00000 -0.00003 -0.00004 21 3S -0.00028 -0.00621 0.00325 -0.00997 -0.01913 22 3PX -0.00012 0.00037 0.00041 -0.00089 0.00278 23 3PY 0.00007 0.00251 -0.00131 0.00078 0.00151 24 3PZ -0.00005 -0.00063 0.00015 -0.00004 0.00001 25 4XX -0.00001 0.00020 -0.00016 -0.00671 -0.00604 26 4YY -0.00006 0.00032 -0.00029 -0.00648 -0.00621 27 4ZZ -0.00003 0.00013 -0.00015 -0.00631 -0.00609 28 4XY 0.00000 -0.00005 0.00009 0.00005 0.00001 29 4XZ 0.00000 0.00000 -0.00003 0.00000 0.00000 30 4YZ 0.00000 -0.00001 0.00004 0.00005 0.00004 31 3 C 1S 0.00000 0.00282 0.00282 0.70266 -0.70173 32 2S 0.00005 -0.00027 -0.00016 0.03523 -0.03583 33 2PX -0.00002 0.00007 -0.00002 -0.00001 -0.00007 34 2PY 0.00005 0.00001 0.00003 0.00000 0.00001 35 2PZ 0.00001 0.00000 0.00000 -0.00003 0.00004 36 3S -0.00028 0.00621 0.00323 -0.01000 0.01911 37 3PX 0.00012 0.00037 -0.00041 0.00088 0.00278 38 3PY 0.00007 -0.00251 -0.00131 0.00078 -0.00150 39 3PZ -0.00005 0.00063 0.00015 -0.00004 -0.00001 40 4XX -0.00001 -0.00020 -0.00016 -0.00672 0.00603 41 4YY -0.00006 -0.00032 -0.00029 -0.00650 0.00620 42 4ZZ -0.00003 -0.00013 -0.00015 -0.00632 0.00608 43 4XY 0.00000 -0.00006 -0.00009 -0.00005 0.00001 44 4XZ 0.00000 0.00000 0.00003 0.00000 0.00000 45 4YZ 0.00000 0.00001 0.00004 0.00005 -0.00004 46 4 C 1S -0.00001 0.70291 0.70151 -0.00303 0.00307 47 2S 0.00010 0.03582 0.03491 -0.00042 0.00049 48 2PX 0.00023 0.00030 0.00020 -0.00003 0.00003 49 2PY -0.00018 -0.00009 -0.00009 -0.00010 -0.00005 50 2PZ -0.00006 0.00008 -0.00007 0.00003 0.00000 51 3S 0.00014 -0.01590 -0.01187 0.00331 -0.00529 52 3PX -0.00005 -0.00253 -0.00023 0.00032 -0.00111 53 3PY 0.00034 -0.00119 -0.00045 0.00146 -0.00171 54 3PZ -0.00015 -0.00052 0.00038 -0.00025 0.00045 55 4XX 0.00004 -0.00628 -0.00619 -0.00008 0.00016 56 4YY 0.00003 -0.00631 -0.00643 -0.00027 0.00028 57 4ZZ -0.00003 -0.00610 -0.00629 -0.00010 0.00008 58 4XY -0.00005 -0.00002 0.00000 -0.00003 0.00005 59 4XZ -0.00004 0.00008 0.00005 0.00002 0.00000 60 4YZ 0.00002 0.00003 0.00003 0.00003 -0.00004 61 5 H 1S 0.00000 -0.00028 -0.00006 -0.00014 -0.00023 62 2S -0.00002 -0.00254 0.00191 -0.00004 0.00000 63 6 H 1S -0.00003 0.00004 -0.00003 -0.00013 -0.00016 64 2S -0.00007 -0.00125 0.00207 -0.00006 -0.00010 65 7 H 1S 0.00002 0.00023 -0.00016 -0.00013 0.00024 66 2S -0.00001 -0.00011 -0.00008 0.00196 0.00215 67 8 H 1S 0.00002 0.00023 -0.00012 -0.00015 0.00018 68 2S 0.00005 0.00004 -0.00008 0.00188 0.00193 69 9 H 1S 0.00002 -0.00023 -0.00012 -0.00015 -0.00018 70 2S 0.00005 -0.00004 -0.00008 0.00188 -0.00193 71 10 H 1S 0.00002 -0.00023 -0.00016 -0.00013 -0.00024 72 2S -0.00001 0.00011 -0.00008 0.00196 -0.00215 73 11 H 1S -0.00003 -0.00004 -0.00003 -0.00013 0.00016 74 2S -0.00007 0.00126 0.00207 -0.00006 0.00010 75 12 H 1S 0.00000 0.00028 -0.00006 -0.00014 0.00023 76 2S -0.00002 0.00254 0.00190 -0.00004 0.00000 77 13 N 1S 0.99274 0.00000 -0.00016 -0.00004 0.00000 78 2S 0.03470 0.00000 -0.00015 -0.00019 0.00000 79 2PX 0.00000 0.00016 0.00000 0.00000 -0.00007 80 2PY 0.00111 0.00000 -0.00008 -0.00005 0.00000 81 2PZ -0.00058 0.00000 -0.00007 0.00000 0.00000 82 3S 0.00331 0.00000 0.00406 0.00020 0.00000 83 3PX 0.00000 -0.00226 0.00000 0.00000 -0.00050 84 3PY -0.00063 0.00000 0.00074 -0.00002 0.00000 85 3PZ 0.00029 0.00000 0.00030 -0.00014 0.00000 86 4XX -0.00819 0.00000 -0.00052 -0.00010 0.00000 87 4YY -0.00819 0.00000 -0.00037 0.00001 0.00000 88 4ZZ -0.00810 0.00000 -0.00009 -0.00014 0.00000 89 4XY 0.00000 0.00021 0.00000 0.00000 -0.00003 90 4XZ 0.00000 0.00009 0.00000 0.00000 0.00002 91 4YZ -0.00002 0.00000 -0.00018 -0.00004 0.00000 92 14 H 1S 0.00031 0.00000 -0.00016 -0.00009 0.00000 93 2S -0.00034 0.00000 0.00045 -0.00006 0.00000 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.90713 -0.74767 -0.71134 -0.59482 -0.57029 1 1 C 1S -0.08794 -0.02010 -0.12776 -0.09663 0.05725 2 2S 0.16442 0.03757 0.25041 0.19507 -0.11893 3 2PX -0.07578 0.02363 0.01831 0.06866 -0.01453 4 2PY -0.02600 0.09864 0.01192 -0.00212 0.13515 5 2PZ -0.02456 0.01399 -0.00821 0.08906 -0.00828 6 3S 0.09062 0.04180 0.22049 0.21194 -0.11976 7 3PX -0.00288 0.00070 0.00800 0.01441 -0.01336 8 3PY 0.00338 0.01865 0.01208 0.00515 0.03829 9 3PZ -0.00120 0.00323 -0.00447 0.03538 0.00180 10 4XX 0.00824 -0.00565 -0.00416 -0.00173 -0.00259 11 4YY -0.00135 0.00544 -0.00071 -0.00991 0.01063 12 4ZZ -0.00401 -0.00082 0.00012 0.00377 -0.00319 13 4XY 0.00641 -0.01060 -0.00198 -0.00558 -0.00234 14 4XZ 0.00474 -0.00302 -0.00125 -0.00744 0.00053 15 4YZ 0.00301 -0.00481 0.00025 -0.00332 -0.00445 16 2 C 1S -0.04513 -0.13217 -0.07218 0.04489 -0.10637 17 2S 0.08397 0.25177 0.14010 -0.08871 0.21430 18 2PX -0.01604 -0.04592 0.06568 0.05353 0.10595 19 2PY -0.03651 0.00363 -0.04551 -0.09094 0.06105 20 2PZ 0.00204 0.00266 0.00650 0.04820 -0.00989 21 3S 0.05334 0.21240 0.11647 -0.09828 0.22411 22 3PX -0.00339 -0.00851 0.01310 0.01615 0.04397 23 3PY -0.00462 0.00144 -0.00497 -0.02356 0.02207 24 3PZ 0.00171 -0.00061 0.00231 0.01722 -0.00772 25 4XX 0.00037 0.00388 -0.00886 -0.00288 -0.01227 26 4YY 0.00373 -0.00450 0.00673 0.00812 -0.00337 27 4ZZ -0.00210 -0.00106 0.00102 -0.00263 0.00778 28 4XY 0.00084 0.00258 -0.00212 -0.00363 0.00692 29 4XZ 0.00000 -0.00028 0.00037 0.00059 -0.00083 30 4YZ -0.00092 0.00037 -0.00107 -0.00324 0.00255 31 3 C 1S -0.04513 -0.13217 0.07218 0.04490 0.10637 32 2S 0.08397 0.25178 -0.14009 -0.08873 -0.21428 33 2PX 0.01604 0.04591 0.06568 -0.05352 0.10596 34 2PY -0.03651 0.00363 0.04552 -0.09094 -0.06103 35 2PZ 0.00204 0.00267 -0.00651 0.04821 0.00992 36 3S 0.05334 0.21241 -0.11646 -0.09831 -0.22410 37 3PX 0.00339 0.00851 0.01310 -0.01615 0.04398 38 3PY -0.00461 0.00144 0.00497 -0.02356 -0.02206 39 3PZ 0.00171 -0.00061 -0.00231 0.01722 0.00773 40 4XX 0.00037 0.00388 0.00886 -0.00288 0.01227 41 4YY 0.00373 -0.00449 -0.00673 0.00812 0.00337 42 4ZZ -0.00210 -0.00106 -0.00102 -0.00263 -0.00777 43 4XY -0.00084 -0.00258 -0.00212 0.00363 0.00692 44 4XZ 0.00000 0.00028 0.00037 -0.00059 -0.00082 45 4YZ -0.00092 0.00037 0.00107 -0.00324 -0.00255 46 4 C 1S -0.08794 -0.02010 0.12776 -0.09664 -0.05724 47 2S 0.16442 0.03758 -0.25040 0.19509 0.11890 48 2PX 0.07578 -0.02363 0.01831 -0.06865 -0.01451 49 2PY -0.02600 0.09864 -0.01192 -0.00213 -0.13515 50 2PZ -0.02457 0.01398 0.00821 0.08907 0.00829 51 3S 0.09062 0.04181 -0.22049 0.21196 0.11973 52 3PX 0.00288 -0.00070 0.00800 -0.01441 -0.01335 53 3PY 0.00338 0.01865 -0.01208 0.00515 -0.03829 54 3PZ -0.00120 0.00323 0.00447 0.03538 -0.00179 55 4XX 0.00824 -0.00565 0.00416 -0.00172 0.00259 56 4YY -0.00135 0.00544 0.00071 -0.00991 -0.01063 57 4ZZ -0.00401 -0.00082 -0.00012 0.00377 0.00318 58 4XY -0.00641 0.01060 -0.00198 0.00558 -0.00234 59 4XZ -0.00474 0.00302 -0.00125 0.00745 0.00053 60 4YZ 0.00301 -0.00481 -0.00025 -0.00331 0.00445 61 5 H 1S 0.03565 0.01412 0.08026 0.11808 -0.05856 62 2S 0.00282 0.00145 0.02091 0.04586 -0.02530 63 6 H 1S 0.03333 0.00755 0.09045 0.08313 -0.06824 64 2S 0.00419 0.00054 0.02428 0.03765 -0.02784 65 7 H 1S 0.01801 0.07686 0.04930 -0.05779 0.11520 66 2S 0.00313 0.01628 0.01472 -0.02646 0.04909 67 8 H 1S 0.01583 0.07829 0.04857 -0.03570 0.11873 68 2S -0.00066 0.01853 0.01248 -0.01616 0.05344 69 9 H 1S 0.01583 0.07829 -0.04856 -0.03571 -0.11872 70 2S -0.00066 0.01853 -0.01247 -0.01616 -0.05344 71 10 H 1S 0.01801 0.07686 -0.04930 -0.05781 -0.11520 72 2S 0.00314 0.01628 -0.01472 -0.02647 -0.04909 73 11 H 1S 0.03333 0.00755 -0.09045 0.08315 0.06822 74 2S 0.00419 0.00055 -0.02428 0.03765 0.02783 75 12 H 1S 0.03566 0.01413 -0.08026 0.11809 0.05855 76 2S 0.00282 0.00145 -0.02091 0.04587 0.02529 77 13 N 1S -0.15987 0.09382 0.00000 0.06721 -0.00001 78 2S 0.32732 -0.19942 0.00000 -0.14534 0.00002 79 2PX 0.00000 0.00000 0.14151 0.00000 -0.16274 80 2PY 0.09677 -0.00436 0.00000 0.04420 0.00000 81 2PZ -0.02095 0.04707 0.00000 0.18830 0.00000 82 3S 0.33213 -0.22905 0.00000 -0.20325 0.00002 83 3PX 0.00000 0.00000 0.05485 0.00000 -0.06884 84 3PY 0.04931 -0.01023 0.00000 0.00883 0.00000 85 3PZ -0.01376 0.02216 0.00000 0.08126 0.00000 86 4XX -0.00173 0.00280 0.00000 0.01257 0.00000 87 4YY -0.00366 0.00960 0.00000 0.00970 0.00000 88 4ZZ 0.00080 -0.00595 0.00000 -0.01324 0.00000 89 4XY 0.00000 0.00000 0.01540 0.00000 -0.01028 90 4XZ 0.00000 0.00000 0.00225 0.00000 -0.00108 91 4YZ 0.00477 -0.00101 0.00000 0.00675 0.00000 92 14 H 1S 0.09693 -0.08294 0.00000 -0.15179 0.00001 93 2S -0.00125 -0.01286 0.00000 -0.05943 0.00000 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.49753 -0.45973 -0.42298 -0.42135 -0.36485 1 1 C 1S 0.02669 0.01354 0.00547 0.01068 -0.00029 2 2S -0.05543 -0.02887 -0.01112 -0.02456 0.00148 3 2PX -0.23315 0.07271 -0.01207 -0.03367 -0.26759 4 2PY 0.00722 -0.08959 -0.17102 -0.08170 -0.13599 5 2PZ 0.10278 0.12863 0.04279 -0.27049 0.04933 6 3S -0.05696 -0.02507 -0.00130 -0.01959 0.01876 7 3PX -0.09510 0.02299 -0.00773 -0.02810 -0.12122 8 3PY 0.00821 -0.03335 -0.06741 -0.03191 -0.06296 9 3PZ 0.05344 0.05274 0.02360 -0.13256 0.01141 10 4XX 0.00559 -0.00485 0.00471 0.00699 -0.00836 11 4YY 0.00132 0.00301 -0.00244 0.00404 0.00741 12 4ZZ -0.00612 0.00731 0.00080 -0.01266 -0.00218 13 4XY 0.00699 0.00599 0.01099 0.00465 0.01565 14 4XZ 0.00570 -0.00171 -0.00292 -0.00382 0.01245 15 4YZ -0.00295 0.00489 -0.00616 0.00408 0.00541 16 2 C 1S -0.00399 -0.00415 0.00336 -0.00656 -0.01550 17 2S 0.00956 0.00844 -0.00791 0.01656 0.03081 18 2PX -0.11135 0.06064 0.03234 0.00537 -0.00446 19 2PY -0.02168 0.19690 0.15595 0.00923 0.08997 20 2PZ 0.08490 0.17759 -0.21473 -0.15068 0.06813 21 3S 0.00588 0.00745 -0.01311 0.00035 0.05607 22 3PX -0.04076 0.02525 0.01318 0.01284 -0.01322 23 3PY -0.00431 0.08463 0.07130 0.01273 0.05448 24 3PZ 0.03108 0.07996 -0.09774 -0.06384 0.04298 25 4XX 0.00156 0.00010 -0.00073 -0.00093 -0.00481 26 4YY -0.00012 -0.00155 -0.00600 -0.00148 0.00121 27 4ZZ -0.00496 0.00552 0.01069 0.00257 0.00283 28 4XY 0.00587 -0.00121 -0.00066 0.00058 0.00957 29 4XZ 0.00002 0.00282 -0.00176 -0.01072 0.00471 30 4YZ -0.00017 0.00779 -0.00582 0.00050 0.00370 31 3 C 1S -0.00400 -0.00416 0.00335 0.00656 0.01550 32 2S 0.00957 0.00845 -0.00790 -0.01656 -0.03081 33 2PX 0.11134 -0.06067 -0.03232 0.00538 -0.00448 34 2PY -0.02167 0.19692 0.15596 -0.00910 -0.08998 35 2PZ 0.08491 0.17759 -0.21483 0.15052 -0.06814 36 3S 0.00589 0.00746 -0.01311 -0.00036 -0.05607 37 3PX 0.04076 -0.02527 -0.01318 0.01285 -0.01323 38 3PY -0.00430 0.08464 0.07132 -0.01267 -0.05449 39 3PZ 0.03108 0.07996 -0.09778 0.06377 -0.04299 40 4XX 0.00156 0.00010 -0.00073 0.00093 0.00481 41 4YY -0.00012 -0.00155 -0.00600 0.00147 -0.00121 42 4ZZ -0.00496 0.00552 0.01070 -0.00257 -0.00282 43 4XY -0.00587 0.00121 0.00066 0.00058 0.00957 44 4XZ -0.00002 -0.00282 0.00177 -0.01072 0.00471 45 4YZ -0.00017 0.00779 -0.00582 -0.00051 -0.00370 46 4 C 1S 0.02669 0.01354 0.00548 -0.01068 0.00029 47 2S -0.05544 -0.02887 -0.01114 0.02456 -0.00148 48 2PX 0.23316 -0.07272 0.01210 -0.03365 -0.26758 49 2PY 0.00724 -0.08955 -0.17111 0.08159 0.13598 50 2PZ 0.10277 0.12865 0.04261 0.27051 -0.04933 51 3S -0.05697 -0.02508 -0.00131 0.01960 -0.01876 52 3PX 0.09510 -0.02300 0.00775 -0.02809 -0.12122 53 3PY 0.00822 -0.03334 -0.06744 0.03187 0.06295 54 3PZ 0.05344 0.05274 0.02351 0.13257 -0.01141 55 4XX 0.00559 -0.00485 0.00472 -0.00698 0.00836 56 4YY 0.00132 0.00301 -0.00244 -0.00404 -0.00741 57 4ZZ -0.00612 0.00731 0.00079 0.01266 0.00218 58 4XY -0.00699 -0.00599 -0.01099 0.00465 0.01565 59 4XZ -0.00570 0.00171 0.00292 -0.00382 0.01245 60 4YZ -0.00295 0.00489 -0.00615 -0.00408 -0.00541 61 5 H 1S 0.00592 0.07301 0.03063 -0.16490 0.01399 62 2S -0.00183 0.06118 0.02104 -0.11551 0.01369 63 6 H 1S -0.15280 -0.00099 0.00504 0.06630 -0.14728 64 2S -0.09273 0.00482 0.00670 0.05932 -0.14192 65 7 H 1S -0.06205 -0.03916 0.14957 0.09237 -0.00752 66 2S -0.04798 -0.02660 0.12095 0.07268 -0.01172 67 8 H 1S 0.00522 0.15613 -0.02935 -0.05282 0.08771 68 2S 0.00165 0.11389 -0.02357 -0.04882 0.07010 69 9 H 1S 0.00522 0.15615 -0.02935 0.05278 -0.08772 70 2S 0.00165 0.11389 -0.02358 0.04879 -0.07011 71 10 H 1S -0.06204 -0.03918 0.14962 -0.09228 0.00755 72 2S -0.04798 -0.02662 0.12099 -0.07260 0.01174 73 11 H 1S -0.15280 -0.00098 0.00509 -0.06628 0.14728 74 2S -0.09273 0.00482 0.00674 -0.05930 0.14192 75 12 H 1S 0.00593 0.07301 0.03051 0.16492 -0.01400 76 2S -0.00183 0.06119 0.02096 0.11552 -0.01371 77 13 N 1S -0.02238 -0.03593 -0.02820 -0.00001 0.00000 78 2S 0.05298 0.08293 0.06974 0.00002 0.00000 79 2PX 0.00002 0.00002 -0.00007 0.19657 0.37061 80 2PY 0.12106 -0.14783 0.00031 0.00000 0.00001 81 2PZ 0.22084 -0.01523 0.25927 0.00008 0.00000 82 3S 0.06471 0.10829 0.08008 0.00002 0.00000 83 3PX 0.00001 0.00001 -0.00003 0.09312 0.18865 84 3PY 0.04986 -0.08998 -0.01831 -0.00001 0.00000 85 3PZ 0.09385 -0.00844 0.13623 0.00004 0.00000 86 4XX -0.00725 0.00354 0.00971 0.00000 0.00000 87 4YY 0.01129 -0.01672 -0.00278 0.00000 0.00000 88 4ZZ -0.01258 0.01202 -0.01117 0.00000 0.00000 89 4XY 0.00000 0.00000 0.00000 0.00932 0.01687 90 4XZ 0.00000 0.00000 0.00000 -0.01165 0.00065 91 4YZ 0.00952 0.00576 0.00879 0.00000 0.00000 92 14 H 1S -0.11788 0.05394 -0.13318 -0.00004 -0.00001 93 2S -0.08737 0.03105 -0.09208 -0.00003 -0.00001 16 17 18 19 20 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.34686 -0.33598 -0.33524 -0.31710 -0.22171 1 1 C 1S 0.00870 0.00306 0.03050 -0.00631 -0.01479 2 2S -0.02107 -0.00427 -0.06783 0.01606 0.03118 3 2PX 0.05702 -0.08410 0.18640 -0.00030 -0.04537 4 2PY 0.02339 0.15330 -0.22569 0.09588 -0.10672 5 2PZ 0.21912 0.11126 0.01105 -0.17669 0.04196 6 3S -0.02901 -0.02726 -0.11143 0.01243 0.03477 7 3PX 0.01594 -0.03206 0.08339 0.00418 0.00051 8 3PY -0.00314 0.08479 -0.10079 0.05793 0.01122 9 3PZ 0.10241 0.05112 0.01520 -0.08276 -0.00594 10 4XX -0.01282 -0.01100 0.01123 0.00310 0.00603 11 4YY -0.00180 0.00451 -0.00697 0.00657 -0.02201 12 4ZZ 0.01744 0.00570 0.00331 -0.01254 0.01275 13 4XY -0.00815 0.00882 -0.00151 -0.00230 -0.00402 14 4XZ 0.00562 0.00708 -0.00640 -0.00530 0.01160 15 4YZ -0.00392 -0.00464 0.00589 0.00909 0.00356 16 2 C 1S -0.00998 0.01234 0.01407 -0.00384 0.02795 17 2S 0.02234 -0.02905 -0.03085 0.01113 -0.05467 18 2PX -0.19424 0.33537 0.01353 0.00456 -0.02347 19 2PY -0.04763 -0.06514 0.27282 -0.06702 0.15346 20 2PZ -0.10160 -0.05307 0.05568 0.26632 -0.02187 21 3S 0.03261 -0.04248 -0.06181 0.00660 -0.18273 22 3PX -0.09428 0.16353 0.02216 0.00344 -0.05992 23 3PY -0.02798 -0.03853 0.12807 -0.03027 0.09944 24 3PZ -0.04431 -0.02460 0.02225 0.12950 -0.02619 25 4XX 0.00631 -0.01242 0.00510 0.00022 -0.00293 26 4YY -0.00842 0.00583 -0.00671 0.00797 0.00162 27 4ZZ -0.00050 0.00989 0.00614 -0.00974 0.00355 28 4XY -0.00279 0.00363 0.01283 -0.00318 0.00214 29 4XZ 0.00044 -0.00008 0.00440 0.01668 0.00153 30 4YZ -0.01137 -0.00626 0.00857 0.01329 0.00197 31 3 C 1S -0.00999 0.01232 -0.01408 0.00384 0.02795 32 2S 0.02235 -0.02902 0.03087 -0.01114 -0.05467 33 2PX 0.19426 -0.33534 0.01386 0.00454 0.02347 34 2PY -0.04765 -0.06543 -0.27273 0.06702 0.15346 35 2PZ -0.10164 -0.05314 -0.05560 -0.26631 -0.02188 36 3S 0.03262 -0.04241 0.06184 -0.00661 -0.18272 37 3PX 0.09430 -0.16350 0.02233 0.00344 0.05993 38 3PY -0.02798 -0.03866 -0.12802 0.03027 0.09942 39 3PZ -0.04432 -0.02463 -0.02220 -0.12950 -0.02621 40 4XX 0.00631 -0.01243 -0.00509 -0.00023 -0.00293 41 4YY -0.00843 0.00583 0.00671 -0.00798 0.00162 42 4ZZ -0.00049 0.00988 -0.00615 0.00976 0.00355 43 4XY 0.00279 -0.00362 0.01283 -0.00318 -0.00214 44 4XZ -0.00044 0.00008 0.00440 0.01668 -0.00153 45 4YZ -0.01137 -0.00626 -0.00857 -0.01329 0.00197 46 4 C 1S 0.00869 0.00303 -0.03050 0.00632 -0.01479 47 2S -0.02107 -0.00420 0.06784 -0.01607 0.03118 48 2PX -0.05700 0.08431 0.18631 -0.00029 0.04537 49 2PY 0.02342 0.15354 0.22550 -0.09590 -0.10672 50 2PZ 0.21914 0.11126 -0.01121 0.17667 0.04195 51 3S -0.02900 -0.02714 0.11146 -0.01244 0.03476 52 3PX -0.01593 0.03215 0.08335 0.00419 -0.00052 53 3PY -0.00312 0.08490 0.10069 -0.05794 0.01122 54 3PZ 0.10241 0.05111 -0.01528 0.08274 -0.00594 55 4XX -0.01282 -0.01101 -0.01122 -0.00309 0.00603 56 4YY -0.00180 0.00452 0.00696 -0.00657 -0.02201 57 4ZZ 0.01744 0.00570 -0.00332 0.01254 0.01275 58 4XY 0.00815 -0.00882 -0.00150 -0.00230 0.00402 59 4XZ -0.00562 -0.00708 -0.00639 -0.00530 -0.01159 60 4YZ -0.00392 -0.00465 -0.00589 -0.00909 0.00356 61 5 H 1S 0.15052 0.05369 0.01569 -0.12938 0.08346 62 2S 0.15272 0.06329 0.02255 -0.12626 0.11984 63 6 H 1S -0.05785 -0.12905 0.12189 0.05306 -0.00139 64 2S -0.05031 -0.12261 0.13623 0.05195 -0.02154 65 7 H 1S 0.02014 0.09325 0.01124 -0.19066 0.01477 66 2S 0.02563 0.09984 0.01295 -0.19672 0.04777 67 8 H 1S -0.11301 0.02252 0.13776 0.11770 0.03190 68 2S -0.10947 0.02656 0.13894 0.11847 0.08026 69 9 H 1S -0.11305 0.02239 -0.13778 -0.11766 0.03190 70 2S -0.10952 0.02644 -0.13897 -0.11842 0.08028 71 10 H 1S 0.02019 0.09322 -0.01131 0.19067 0.01476 72 2S 0.02568 0.09982 -0.01302 0.19673 0.04776 73 11 H 1S -0.05785 -0.12919 -0.12175 -0.05304 -0.00137 74 2S -0.05031 -0.12277 -0.13610 -0.05193 -0.02153 75 12 H 1S 0.15053 0.05370 -0.01575 0.12936 0.08345 76 2S 0.15273 0.06329 -0.02261 0.12625 0.11983 77 13 N 1S 0.01083 -0.00815 0.00000 0.00000 0.06154 78 2S -0.02799 0.01529 -0.00001 0.00000 -0.13389 79 2PX 0.00000 0.00000 -0.01767 0.01883 -0.00001 80 2PY -0.20037 0.00485 0.00001 0.00001 0.47314 81 2PZ -0.18652 -0.07869 0.00006 0.00001 -0.23711 82 3S -0.06254 0.05572 -0.00003 -0.00001 -0.25077 83 3PX 0.00000 0.00000 0.00162 0.03109 -0.00001 84 3PY -0.11681 0.01407 0.00000 0.00000 0.40268 85 3PZ -0.10056 -0.03438 0.00003 0.00001 -0.16236 86 4XX -0.00686 -0.01179 0.00001 0.00000 -0.00430 87 4YY -0.01185 0.00076 0.00000 0.00000 0.01785 88 4ZZ 0.02331 0.00968 -0.00001 0.00000 0.00539 89 4XY 0.00000 0.00000 -0.00997 0.00461 0.00000 90 4XZ 0.00000 0.00000 -0.00045 -0.00818 0.00000 91 4YZ 0.00096 0.00134 0.00000 0.00000 -0.01677 92 14 H 1S 0.14585 0.06744 -0.00005 -0.00001 0.07986 93 2S 0.14689 0.06193 -0.00004 0.00000 0.09210 21 22 23 24 25 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.07398 0.10404 0.13700 0.14469 0.15637 1 1 C 1S 0.04183 0.02708 0.00372 0.06208 -0.09198 2 2S -0.06452 -0.02958 -0.01836 -0.07190 0.10236 3 2PX -0.12489 0.01960 0.05629 -0.13720 0.06923 4 2PY -0.01909 -0.03524 0.07681 0.07989 -0.02579 5 2PZ -0.00369 -0.15550 -0.00934 -0.05745 0.07046 6 3S -0.56557 -0.48201 0.00309 -1.15188 1.55816 7 3PX -0.36027 0.13288 0.19058 -0.29579 0.22898 8 3PY 0.02678 -0.09542 0.31425 0.34169 -0.02512 9 3PZ -0.10622 -0.41406 0.02290 -0.20901 0.14650 10 4XX 0.00376 -0.00734 0.00394 -0.00167 -0.01286 11 4YY 0.00198 0.00226 -0.00405 0.00015 -0.00538 12 4ZZ 0.00474 0.00877 -0.00425 0.01142 -0.00251 13 4XY -0.00422 -0.00120 -0.00076 0.00281 -0.00471 14 4XZ -0.01277 0.00967 0.00319 0.00286 0.00018 15 4YZ 0.00137 -0.00883 0.00969 0.00163 -0.00279 16 2 C 1S 0.04240 0.01050 0.06012 0.07045 0.05141 17 2S -0.06212 -0.02180 -0.06655 -0.06532 -0.04387 18 2PX -0.03337 -0.02326 -0.11011 -0.03955 -0.05499 19 2PY -0.08110 -0.10895 -0.05922 -0.10493 -0.05688 20 2PZ 0.07415 -0.16849 0.08004 0.01160 -0.03401 21 3S -0.64688 -0.19887 -1.03876 -1.28394 -0.94043 22 3PX -0.14400 -0.11570 -0.34427 0.08100 -0.32715 23 3PY -0.22540 -0.34525 -0.08422 -0.39169 -0.01089 24 3PZ 0.21426 -0.38158 0.24966 0.05270 -0.18581 25 4XX -0.00295 -0.00175 0.00353 0.00711 -0.00177 26 4YY -0.00287 0.00068 0.00177 0.00358 0.01126 27 4ZZ 0.01129 0.00080 0.00823 0.00592 0.00337 28 4XY 0.00626 0.00281 -0.00338 -0.00223 -0.00326 29 4XZ -0.00605 0.01128 -0.00423 -0.00035 0.00660 30 4YZ 0.00152 0.01700 -0.00730 0.00237 0.00133 31 3 C 1S 0.04240 0.01049 0.06009 -0.07047 0.05140 32 2S -0.06212 -0.02180 -0.06652 0.06535 -0.04387 33 2PX 0.03335 0.02327 0.11010 -0.03958 0.05501 34 2PY -0.08109 -0.10897 -0.05918 0.10497 -0.05687 35 2PZ 0.07418 -0.16845 0.08005 -0.01162 -0.03397 36 3S -0.64702 -0.19869 -1.03830 1.28439 -0.94031 37 3PX 0.14391 0.11579 0.34426 0.08083 0.32726 38 3PY -0.22534 -0.34537 -0.08400 0.39174 -0.01088 39 3PZ 0.21441 -0.38145 0.24968 -0.05276 -0.18567 40 4XX -0.00295 -0.00174 0.00352 -0.00711 -0.00177 41 4YY -0.00286 0.00068 0.00177 -0.00358 0.01126 42 4ZZ 0.01129 0.00079 0.00823 -0.00592 0.00337 43 4XY -0.00626 -0.00281 0.00338 -0.00223 0.00326 44 4XZ 0.00605 -0.01128 0.00423 -0.00035 -0.00660 45 4YZ 0.00152 0.01700 -0.00730 -0.00237 0.00132 46 4 C 1S 0.04184 0.02708 0.00372 -0.06205 -0.09200 47 2S -0.06452 -0.02957 -0.01836 0.07188 0.10239 48 2PX 0.12487 -0.01962 -0.05631 -0.13716 -0.06926 49 2PY -0.01909 -0.03525 0.07680 -0.07988 -0.02581 50 2PZ -0.00371 -0.15548 -0.00933 0.05748 0.07052 51 3S -0.56558 -0.48204 0.00320 1.15152 1.55857 52 3PX 0.36023 -0.13300 -0.19058 -0.29562 -0.22906 53 3PY 0.02678 -0.09549 0.31422 -0.34170 -0.02518 54 3PZ -0.10630 -0.41397 0.02294 0.20911 0.14669 55 4XX 0.00376 -0.00734 0.00394 0.00168 -0.01286 56 4YY 0.00198 0.00226 -0.00404 -0.00014 -0.00538 57 4ZZ 0.00473 0.00877 -0.00425 -0.01142 -0.00252 58 4XY 0.00421 0.00120 0.00076 0.00281 0.00471 59 4XZ 0.01277 -0.00966 -0.00319 0.00286 -0.00017 60 4YZ 0.00137 -0.00883 0.00970 -0.00164 -0.00279 61 5 H 1S -0.02048 0.04870 -0.01086 0.04550 -0.01256 62 2S 0.27775 0.77142 0.03975 0.81369 -0.87166 63 6 H 1S 0.04120 -0.03823 0.01771 -0.01831 -0.03846 64 2S 0.60818 -0.29362 0.00476 0.70944 -0.79392 65 7 H 1S 0.03396 -0.05027 0.04902 0.00478 -0.01631 66 2S 0.68141 -0.37378 0.90637 0.62274 0.26664 67 8 H 1S 0.01732 0.07304 -0.03375 0.01614 0.03536 68 2S 0.32600 0.89487 0.32008 0.70773 0.70024 69 9 H 1S 0.01733 0.07304 -0.03377 -0.01613 0.03535 70 2S 0.32600 0.89478 0.31984 -0.70801 0.70010 71 10 H 1S 0.03394 -0.05028 0.04903 -0.00479 -0.01630 72 2S 0.68145 -0.37380 0.90613 -0.62299 0.26673 73 11 H 1S 0.04119 -0.03822 0.01772 0.01833 -0.03845 74 2S 0.60815 -0.29362 0.00475 -0.70914 -0.79408 75 12 H 1S -0.02049 0.04868 -0.01087 -0.04551 -0.01259 76 2S 0.27776 0.77132 0.03964 -0.81358 -0.87209 77 13 N 1S 0.05899 -0.00535 -0.08502 0.00000 0.05037 78 2S -0.07585 -0.01916 0.11122 0.00000 -0.05582 79 2PX -0.00001 -0.00001 -0.00001 0.05262 0.00000 80 2PY -0.03365 -0.06119 -0.02332 0.00002 -0.09170 81 2PZ 0.15492 -0.00577 -0.18133 0.00001 0.08619 82 3S -0.84751 0.20382 1.27802 -0.00005 -0.77454 83 3PX 0.00000 -0.00001 -0.00001 0.29361 0.00003 84 3PY -0.13484 -0.03312 0.06205 0.00001 -0.16093 85 3PZ 0.37873 0.04607 -0.41989 0.00001 0.15270 86 4XX 0.01157 -0.00194 -0.01986 0.00000 0.02136 87 4YY 0.01623 -0.00385 -0.02228 0.00000 0.01399 88 4ZZ 0.01373 -0.01276 -0.01776 0.00000 0.00938 89 4XY 0.00000 0.00000 0.00000 0.00699 0.00000 90 4XZ 0.00000 0.00000 0.00000 -0.00962 0.00000 91 4YZ 0.00699 -0.01407 -0.00325 0.00000 0.00472 92 14 H 1S 0.04625 -0.05877 -0.08974 0.00001 0.03579 93 2S 0.86262 -0.22684 -1.18856 0.00008 0.60631 26 27 28 29 30 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.17078 0.18037 0.18103 0.19597 0.20913 1 1 C 1S -0.01696 0.00137 0.02451 -0.09681 -0.03258 2 2S 0.01100 0.01799 -0.03680 0.10658 0.02365 3 2PX 0.19830 -0.06233 -0.01265 -0.04153 0.05616 4 2PY -0.01547 -0.02183 0.22558 -0.01447 0.23186 5 2PZ -0.15667 -0.19696 0.15011 0.01618 -0.20537 6 3S 0.43093 -0.14825 -0.34637 1.61577 0.58285 7 3PX 0.63216 -0.09396 0.04970 -0.22747 -0.01355 8 3PY 0.08561 -0.20566 0.71523 0.13073 0.70820 9 3PZ -0.38816 -0.55758 0.56177 0.01157 -0.76964 10 4XX 0.00072 -0.00108 0.01824 -0.00101 -0.00076 11 4YY -0.00445 -0.00948 -0.01145 -0.01951 -0.00724 12 4ZZ 0.00054 0.01470 -0.00466 0.00201 0.00167 13 4XY 0.01168 -0.01670 0.01073 -0.01221 0.01507 14 4XZ 0.00515 -0.00200 0.00085 -0.00632 -0.00880 15 4YZ -0.00195 -0.00773 -0.00421 -0.00027 0.00147 16 2 C 1S 0.06314 -0.06666 0.02461 0.06482 0.03553 17 2S -0.07347 0.04836 -0.03356 -0.04464 -0.03267 18 2PX 0.11986 -0.16323 -0.07117 -0.20420 -0.02432 19 2PY -0.02491 0.04520 0.05589 0.00816 0.17159 20 2PZ -0.12056 -0.12499 -0.17135 0.02351 0.04976 21 3S -0.94259 1.27164 -0.37402 -1.26001 -0.65280 22 3PX 0.34818 -0.76814 -0.10757 -0.56387 -0.19077 23 3PY -0.08125 0.02785 0.20566 0.17786 0.73076 24 3PZ -0.32804 -0.34691 -0.55619 0.03585 0.18297 25 4XX 0.01959 -0.02164 0.00554 -0.00638 -0.00349 26 4YY -0.00300 0.00730 0.00716 0.01481 0.01667 27 4ZZ -0.00338 0.00112 -0.00795 0.00681 -0.00845 28 4XY -0.00401 0.00376 -0.00649 0.00133 -0.02554 29 4XZ -0.00164 -0.00430 0.01060 -0.00011 -0.00046 30 4YZ 0.00425 0.00928 -0.00694 0.00039 -0.00003 31 3 C 1S -0.06314 0.06657 0.02487 -0.06479 0.03555 32 2S 0.07347 -0.04824 -0.03375 0.04461 -0.03268 33 2PX 0.11985 -0.16350 0.07065 -0.20419 0.02445 34 2PY 0.02495 -0.04532 0.05569 -0.00805 0.17161 35 2PZ 0.12055 0.12560 -0.17098 -0.02358 0.04982 36 3S 0.94266 -1.27023 -0.37893 1.25953 -0.65315 37 3PX 0.34809 -0.76861 0.10500 -0.56374 0.19123 38 3PY 0.08132 -0.02843 0.20537 -0.17736 0.73095 39 3PZ 0.32797 0.34881 -0.55521 -0.03601 0.18318 40 4XX -0.01959 0.02162 0.00562 0.00637 -0.00350 41 4YY 0.00300 -0.00733 0.00714 -0.01480 0.01668 42 4ZZ 0.00337 -0.00109 -0.00796 -0.00682 -0.00844 43 4XY -0.00401 0.00374 0.00651 0.00135 0.02554 44 4XZ -0.00164 -0.00427 -0.01061 -0.00011 0.00046 45 4YZ -0.00425 -0.00925 -0.00698 -0.00039 -0.00003 46 4 C 1S 0.01698 -0.00145 0.02449 0.09677 -0.03263 47 2S -0.01102 -0.01787 -0.03683 -0.10655 0.02369 48 2PX 0.19833 -0.06237 0.01242 -0.04153 -0.05618 49 2PY 0.01553 0.02112 0.22568 0.01462 0.23182 50 2PZ 0.15670 0.19643 0.15073 -0.01624 -0.20542 51 3S -0.43119 0.14924 -0.34557 -1.61508 0.58371 52 3PX 0.63221 -0.09376 -0.05007 -0.22729 0.01355 53 3PY -0.08545 0.20337 0.71607 -0.13026 0.70808 54 3PZ 0.38827 0.55561 0.56359 -0.01176 -0.76999 55 4XX -0.00072 0.00102 0.01824 0.00101 -0.00076 56 4YY 0.00445 0.00952 -0.01142 0.01950 -0.00725 57 4ZZ -0.00055 -0.01469 -0.00471 -0.00201 0.00167 58 4XY 0.01168 -0.01667 -0.01079 -0.01222 -0.01506 59 4XZ 0.00514 -0.00200 -0.00086 -0.00631 0.00880 60 4YZ 0.00195 0.00775 -0.00418 0.00026 0.00147 61 5 H 1S 0.01472 0.07290 -0.02504 -0.01006 0.01166 62 2S 0.32263 0.83392 -0.38865 -0.64260 0.79701 63 6 H 1S -0.07088 0.03057 0.03806 0.04346 -0.00923 64 2S -1.17021 -0.20776 0.81647 -0.32719 -0.49350 65 7 H 1S -0.02005 -0.01602 -0.05505 0.03379 -0.04664 66 2S -0.18860 -0.64095 -0.56268 0.78868 0.16461 67 8 H 1S 0.00674 0.05228 -0.01278 0.04838 -0.05571 68 2S 0.59181 0.23064 0.53035 0.67922 -0.43942 69 9 H 1S -0.00675 -0.05225 -0.01296 -0.04842 -0.05569 70 2S -0.59176 -0.23273 0.52997 -0.67928 -0.43937 71 10 H 1S 0.02004 0.01621 -0.05498 -0.03382 -0.04661 72 2S 0.18844 0.64290 -0.56041 -0.78882 0.16527 73 11 H 1S 0.07089 -0.03071 0.03794 -0.04346 -0.00920 74 2S 1.17050 0.20498 0.81692 0.32706 -0.49388 75 12 H 1S -0.01474 -0.07281 -0.02529 0.01007 0.01168 76 2S -0.32274 -0.83242 -0.39155 0.64273 0.79696 77 13 N 1S -0.00001 0.00010 -0.06239 0.00001 -0.00030 78 2S 0.00001 -0.00011 0.07154 0.00000 0.03721 79 2PX 0.10390 -0.22070 -0.00037 -0.20998 0.00008 80 2PY 0.00002 -0.00009 0.06392 -0.00003 -0.03908 81 2PZ 0.00003 -0.00020 0.12022 0.00005 0.16449 82 3S 0.00009 -0.00156 0.99929 -0.00022 -0.24964 83 3PX 0.18052 -0.43289 -0.00074 -0.55970 0.00024 84 3PY 0.00006 -0.00042 0.27289 -0.00011 -0.16158 85 3PZ 0.00006 -0.00029 0.19037 0.00012 0.51728 86 4XX 0.00000 0.00006 -0.03445 0.00000 0.00212 87 4YY 0.00000 0.00000 -0.00328 0.00000 0.00893 88 4ZZ 0.00000 0.00001 -0.00736 0.00001 0.00240 89 4XY 0.00463 0.00602 0.00001 0.00898 0.00000 90 4XZ -0.00756 -0.00306 0.00000 0.01151 0.00000 91 4YZ 0.00000 -0.00002 0.01387 0.00000 0.00037 92 14 H 1S 0.00001 -0.00005 0.02774 0.00002 0.00722 93 2S 0.00011 -0.00034 0.17869 0.00018 0.52258 31 32 33 34 35 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.24552 0.25229 0.30303 0.32509 0.52237 1 1 C 1S 0.05944 0.00542 -0.04123 -0.04183 -0.00417 2 2S -0.04547 -0.02145 0.03219 0.04060 0.07109 3 2PX 0.21396 0.11274 -0.09045 -0.19927 -0.22388 4 2PY -0.07158 0.03096 0.20203 -0.17514 0.12188 5 2PZ 0.03871 -0.13880 -0.01696 -0.09243 0.17315 6 3S -1.19231 0.00688 0.83446 0.80012 -0.34558 7 3PX 1.18503 0.29995 -0.45005 -0.97816 0.37925 8 3PY -0.03946 0.00507 1.37491 -0.46173 -0.13532 9 3PZ 0.09786 -0.81446 -0.08447 -0.43224 -0.20211 10 4XX 0.00889 0.00073 0.00404 -0.00581 -0.04996 11 4YY -0.00162 -0.00256 -0.02420 -0.00383 0.00025 12 4ZZ -0.00900 0.00201 0.01117 0.00950 0.03888 13 4XY 0.01302 0.00080 0.01502 0.00014 -0.00165 14 4XZ 0.01217 -0.00253 0.00265 -0.01296 0.04579 15 4YZ -0.00422 0.01329 0.00921 -0.01725 -0.02837 16 2 C 1S -0.02710 -0.00834 0.04828 0.04777 0.00245 17 2S 0.01948 -0.00312 -0.01935 -0.02277 -0.02790 18 2PX -0.06508 -0.04759 -0.02039 0.27310 -0.03782 19 2PY -0.03028 0.10000 0.32247 0.01512 0.06596 20 2PZ 0.10540 0.26793 -0.08210 0.07782 0.31351 21 3S 0.40185 0.23380 -1.14879 -1.09953 0.16365 22 3PX -0.06243 -0.33245 0.26363 1.46541 -0.00846 23 3PY -0.60710 0.30600 1.49814 0.33090 -0.13008 24 3PZ 0.21045 1.26738 -0.37859 0.18946 -0.35918 25 4XX 0.01502 -0.00315 0.00031 0.01718 -0.00222 26 4YY -0.02295 -0.00033 0.00995 0.00096 0.04211 27 4ZZ 0.00204 0.00106 -0.00697 -0.01323 -0.03392 28 4XY -0.00480 0.00008 0.00812 0.00816 -0.00302 29 4XZ 0.00695 0.00854 -0.00229 -0.00243 0.04731 30 4YZ 0.01019 0.00526 -0.00545 0.01322 0.05059 31 3 C 1S -0.02715 0.00829 -0.04828 -0.04777 0.00245 32 2S 0.01948 0.00315 0.01935 0.02276 -0.02796 33 2PX 0.06515 -0.04741 -0.02040 0.27306 0.03774 34 2PY -0.03012 -0.10008 -0.32246 -0.01510 0.06604 35 2PZ 0.10588 -0.26767 0.08215 -0.07777 0.31351 36 3S 0.40298 -0.23319 1.14880 1.09958 0.16396 37 3PX 0.06321 -0.33215 0.26361 1.46544 0.00861 38 3PY -0.60686 -0.30710 -1.49806 -0.33080 -0.13021 39 3PZ 0.21287 -1.26690 0.37876 -0.18927 -0.35916 40 4XX 0.01501 0.00318 -0.00031 -0.01719 -0.00220 41 4YY -0.02295 0.00029 -0.00994 -0.00096 0.04213 42 4ZZ 0.00204 -0.00105 0.00697 0.01324 -0.03395 43 4XY 0.00480 0.00009 0.00812 0.00815 0.00300 44 4XZ -0.00697 0.00853 -0.00229 -0.00244 -0.04730 45 4YZ 0.01020 -0.00524 0.00545 -0.01322 0.05057 46 4 C 1S 0.05948 -0.00531 0.04123 0.04182 -0.00416 47 2S -0.04553 0.02137 -0.03219 -0.04059 0.07120 48 2PX -0.21422 0.11233 -0.09039 -0.19920 0.22404 49 2PY -0.07154 -0.03104 -0.20200 0.17517 0.12195 50 2PZ 0.03845 0.13878 0.01702 0.09242 0.17299 51 3S -1.19291 -0.00893 -0.83439 -0.80003 -0.34586 52 3PX -1.18594 0.29771 -0.44982 -0.97796 -0.37963 53 3PY -0.03968 -0.00492 -1.37497 0.46172 -0.13544 54 3PZ 0.09647 0.81435 0.08466 0.43223 -0.20189 55 4XX 0.00889 -0.00071 -0.00405 0.00581 -0.04995 56 4YY -0.00162 0.00255 0.02420 0.00383 0.00025 57 4ZZ -0.00899 -0.00202 -0.01116 -0.00950 0.03889 58 4XY -0.01302 0.00078 0.01503 0.00014 0.00165 59 4XZ -0.01217 -0.00255 0.00265 -0.01297 -0.04578 60 4YZ -0.00420 -0.01330 -0.00922 0.01726 -0.02836 61 5 H 1S -0.02048 0.03284 0.05514 0.06010 0.22676 62 2S 0.09448 0.76699 0.15377 0.25681 -0.03038 63 6 H 1S -0.04630 -0.00437 0.01434 0.01498 -0.22729 64 2S -0.54201 -0.71308 0.46129 0.09217 0.12097 65 7 H 1S -0.01053 0.02683 -0.03357 -0.07292 -0.28423 66 2S 0.33639 1.16682 -0.56783 -0.08830 0.09986 67 8 H 1S 0.00907 -0.01021 -0.03484 0.01455 0.21896 68 2S -0.06472 -1.15711 -0.42364 -0.53575 -0.07467 69 9 H 1S 0.00904 0.01021 0.03482 -0.01454 0.21890 70 2S -0.06679 1.15682 0.42369 0.53567 -0.07470 71 10 H 1S -0.01047 -0.02687 0.03359 0.07293 -0.28422 72 2S 0.33842 -1.16608 0.56777 0.08824 0.09985 73 11 H 1S -0.04632 0.00428 -0.01434 -0.01497 -0.22727 74 2S -0.54352 0.71179 -0.46108 -0.09208 0.12089 75 12 H 1S -0.02043 -0.03287 -0.05512 -0.06010 0.22672 76 2S 0.09609 -0.76653 -0.15384 -0.25675 -0.03034 77 13 N 1S -0.07609 -0.00007 0.00000 0.00001 -0.01464 78 2S 0.06543 0.00005 -0.00001 -0.00001 -0.09268 79 2PX -0.00005 0.03637 0.12996 -0.34612 0.00001 80 2PY 0.22724 0.00020 -0.00003 -0.00002 -0.18843 81 2PZ 0.25072 0.00026 -0.00005 0.00000 -0.04890 82 3S 1.49244 0.00136 -0.00007 -0.00011 0.58664 83 3PX -0.00005 -0.01711 0.33710 -1.14131 -0.00002 84 3PY 0.94702 0.00086 -0.00008 -0.00007 0.27386 85 3PZ 0.75935 0.00082 -0.00013 -0.00001 0.07047 86 4XX -0.01493 -0.00002 0.00000 0.00000 -0.00595 87 4YY -0.01162 -0.00001 0.00000 0.00000 0.00916 88 4ZZ -0.02688 -0.00003 0.00000 0.00000 -0.05899 89 4XY 0.00001 -0.00460 0.02583 0.00503 -0.00001 90 4XZ 0.00001 -0.01494 -0.01353 0.02266 -0.00001 91 4YZ -0.00355 0.00000 0.00000 0.00000 -0.01930 92 14 H 1S 0.02905 0.00004 -0.00001 -0.00002 -0.20803 93 2S 0.80536 0.00087 -0.00017 -0.00006 -0.09435 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.55345 0.55920 0.58968 0.59153 0.60875 1 1 C 1S 0.01031 -0.03136 0.01152 0.00016 -0.01626 2 2S 0.21374 0.09993 -0.16615 0.05004 0.17033 3 2PX -0.45022 -0.09448 0.17422 -0.06949 -0.49169 4 2PY -0.25974 -0.35074 0.00331 0.56160 -0.10663 5 2PZ -0.33182 -0.02415 0.02071 -0.19748 -0.28122 6 3S -0.54921 -0.01550 0.61100 0.50568 -0.19386 7 3PX 1.13250 -0.32844 -0.67178 0.06703 0.95512 8 3PY 0.22899 0.58440 -0.03283 -0.81348 0.05654 9 3PZ 0.68380 -0.17149 -0.15894 0.29176 0.57568 10 4XX 0.05927 -0.01614 -0.01581 0.02306 -0.03717 11 4YY 0.01121 -0.04322 0.04958 0.05204 0.05786 12 4ZZ -0.03477 0.03839 -0.03220 -0.03392 -0.02092 13 4XY -0.01639 0.01469 0.01029 -0.03054 -0.01197 14 4XZ 0.00203 -0.02212 0.00071 0.01116 0.03152 15 4YZ 0.00150 0.01275 -0.02720 -0.01250 0.00388 16 2 C 1S -0.01027 0.01352 -0.00147 0.03146 -0.00928 17 2S 0.04953 -0.02375 0.12838 -0.05969 -0.01381 18 2PX -0.14528 -0.47429 -0.28146 -0.01034 0.06339 19 2PY -0.00023 0.25088 -0.51557 -0.26314 -0.17012 20 2PZ 0.04019 -0.11471 0.12117 0.07561 -0.04306 21 3S 0.25910 -0.00751 0.12880 0.13244 0.17267 22 3PX -0.07504 0.70341 0.68197 0.44051 -0.20734 23 3PY -0.16447 0.00100 0.91798 0.92967 0.09526 24 3PZ -0.10507 0.12601 -0.19149 -0.23775 0.07635 25 4XX -0.00904 0.07739 0.08627 -0.00196 -0.00947 26 4YY 0.01572 -0.04378 0.00992 0.08125 0.02455 27 4ZZ 0.00887 -0.02159 -0.06001 -0.05075 -0.01944 28 4XY 0.01843 0.01920 0.01015 -0.00462 -0.03380 29 4XZ -0.00151 -0.01523 -0.00734 0.00074 -0.01770 30 4YZ -0.01699 0.00636 -0.01138 -0.03194 -0.03398 31 3 C 1S 0.01030 0.01348 -0.00144 -0.03147 -0.00925 32 2S -0.04953 -0.02357 0.12834 0.05983 -0.01386 33 2PX -0.14399 0.47473 0.28162 -0.01010 -0.06344 34 2PY 0.00067 0.25090 -0.51581 0.26237 -0.17031 35 2PZ -0.04039 -0.11459 0.12150 -0.07551 -0.04298 36 3S -0.25913 -0.00700 0.12909 -0.13213 0.17266 37 3PX -0.07696 -0.70323 -0.68249 0.43992 0.20700 38 3PY 0.16471 0.00050 0.91883 -0.92851 0.09602 39 3PZ 0.10523 0.12566 -0.19225 0.23776 0.07610 40 4XX 0.00926 0.07736 0.08626 0.00204 -0.00948 41 4YY -0.01581 -0.04375 0.01002 -0.08120 0.02458 42 4ZZ -0.00896 -0.02156 -0.06006 0.05065 -0.01946 43 4XY 0.01838 -0.01924 -0.01014 -0.00459 0.03381 44 4XZ -0.00148 0.01525 0.00736 0.00077 0.01771 45 4YZ 0.01702 0.00633 -0.01144 0.03193 -0.03401 46 4 C 1S -0.01038 -0.03133 0.01153 -0.00015 -0.01626 47 2S -0.21356 0.10042 -0.16603 -0.05017 0.17033 48 2PX -0.44999 0.09555 -0.17400 -0.06936 0.49164 49 2PY 0.25895 -0.35148 0.00391 -0.56149 -0.10632 50 2PZ 0.33186 -0.02490 0.02036 0.19751 -0.28140 51 3S 0.54932 -0.01685 0.61137 -0.50506 -0.19335 52 3PX 1.13335 0.32561 0.67117 0.06716 -0.95488 53 3PY -0.22767 0.58512 -0.03376 0.81320 0.05612 54 3PZ -0.68445 -0.16988 -0.15825 -0.29195 0.57600 55 4XX -0.05932 -0.01599 -0.01576 -0.02311 -0.03717 56 4YY -0.01131 -0.04319 0.04963 -0.05193 0.05790 57 4ZZ 0.03486 0.03830 -0.03225 0.03388 -0.02094 58 4XY -0.01643 -0.01465 -0.01026 -0.03055 0.01199 59 4XZ 0.00208 0.02212 -0.00074 0.01112 -0.03153 60 4YZ -0.00149 0.01276 -0.02722 0.01248 0.00386 61 5 H 1S -0.25048 0.09090 0.00833 -0.12903 -0.10726 62 2S -0.07968 0.03981 0.09828 -0.06582 -0.22915 63 6 H 1S 0.06116 -0.03651 -0.03516 -0.02848 -0.25758 64 2S -0.27250 0.12994 0.17694 -0.14965 0.00427 65 7 H 1S 0.06575 -0.02167 -0.21086 -0.07658 0.02773 66 2S -0.02965 -0.04148 -0.18844 -0.18433 -0.00490 67 8 H 1S -0.08668 -0.06257 -0.16923 -0.09644 -0.24742 68 2S 0.00999 -0.11531 -0.19803 -0.19077 0.06632 69 9 H 1S 0.08654 -0.06275 -0.16939 0.09603 -0.24754 70 2S -0.01028 -0.11527 -0.19821 0.19065 0.06622 71 10 H 1S -0.06593 -0.02152 -0.21093 0.07640 0.02773 72 2S 0.02951 -0.04153 -0.18867 0.18407 -0.00511 73 11 H 1S -0.06132 -0.03638 -0.03525 0.02820 -0.25759 74 2S 0.27288 0.12928 0.17667 0.14987 0.00427 75 12 H 1S 0.25077 0.09031 0.00811 0.12906 -0.10734 76 2S 0.07978 0.03957 0.09807 0.06585 -0.22921 77 13 N 1S 0.00002 0.02411 -0.00236 0.00000 0.02253 78 2S -0.00010 -0.09115 0.06679 0.00000 -0.23676 79 2PX -0.00555 -0.00001 -0.00002 -0.01691 0.00000 80 2PY -0.00023 -0.19980 0.18232 0.00012 -0.06017 81 2PZ -0.00005 -0.03751 -0.03399 -0.00001 0.04182 82 3S -0.00011 -0.02949 -0.74571 -0.00022 1.07075 83 3PX 0.21621 -0.00029 0.00007 -0.22366 0.00010 84 3PY -0.00022 -0.19853 -0.14143 0.00001 0.35959 85 3PZ 0.00000 -0.00936 0.00822 0.00002 -0.10913 86 4XX 0.00007 0.05318 -0.01323 0.00001 0.07631 87 4YY -0.00004 -0.02171 -0.05940 -0.00003 -0.01943 88 4ZZ -0.00003 -0.01980 0.04644 0.00000 -0.09328 89 4XY 0.09978 -0.00012 0.00000 -0.03961 0.00002 90 4XZ 0.07727 -0.00010 0.00000 -0.01191 0.00000 91 4YZ 0.00002 0.02834 -0.01896 -0.00001 0.03846 92 14 H 1S -0.00005 -0.05304 0.20313 0.00004 -0.11100 93 2S 0.00000 0.02805 -0.14884 -0.00001 0.30038 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.64920 0.65044 0.69051 0.69347 0.78117 1 1 C 1S 0.01815 -0.01658 -0.01534 -0.02389 -0.00983 2 2S -0.09136 0.23357 0.09156 0.09759 0.20267 3 2PX 0.00084 -0.18333 -0.11448 -0.12394 -0.10668 4 2PY -0.52816 0.27164 0.06669 0.18623 0.26493 5 2PZ 0.10539 -0.03534 -0.34627 0.07495 0.33359 6 3S 0.21535 -0.95445 -0.44784 -0.70140 -0.84477 7 3PX -0.02288 0.78945 0.34297 0.62394 0.48999 8 3PY 1.18896 -0.69056 -0.19765 -0.88190 -0.66192 9 3PZ -0.30002 0.16495 1.03660 -0.03572 -0.99916 10 4XX -0.03712 0.01010 0.02873 -0.01137 -0.05438 11 4YY 0.02504 -0.03744 -0.02116 -0.05388 0.02359 12 4ZZ 0.00592 0.01616 -0.03929 0.02475 0.01993 13 4XY -0.02545 0.03372 -0.05679 0.00312 -0.00956 14 4XZ -0.02585 -0.00728 -0.06160 0.01801 -0.02656 15 4YZ -0.01557 0.01747 -0.01929 -0.02976 -0.03647 16 2 C 1S -0.01685 0.03843 0.01414 -0.01065 0.00960 17 2S 0.15211 -0.44803 -0.07888 -0.02376 0.04836 18 2PX 0.31669 0.51463 -0.11524 -0.46987 -0.06954 19 2PY -0.27295 0.37351 0.04546 0.43057 0.00094 20 2PZ 0.04364 -0.08974 0.16755 0.04330 -0.20262 21 3S -0.83659 1.70905 0.42272 0.21847 0.28679 22 3PX -0.47808 -1.46452 0.18105 0.96996 0.07933 23 3PY 0.67816 -1.40033 -0.24953 -1.23488 -0.15106 24 3PZ -0.10401 0.32257 -0.50486 -0.14532 0.77296 25 4XX -0.01392 0.04340 -0.00373 -0.04474 0.00172 26 4YY -0.02675 -0.01302 0.04625 0.04784 0.04631 27 4ZZ 0.03260 -0.02319 -0.02503 -0.01128 -0.00601 28 4XY 0.04535 -0.00481 0.05404 -0.00409 -0.03630 29 4XZ 0.00439 0.00258 0.05420 0.00371 -0.07654 30 4YZ 0.02957 -0.00970 -0.00089 0.02713 -0.00118 31 3 C 1S -0.01685 -0.03843 0.01413 0.01066 0.00962 32 2S 0.15211 0.44802 -0.07896 0.02370 0.04842 33 2PX -0.31672 0.51458 0.11528 -0.46971 0.07038 34 2PY -0.27294 -0.37348 0.04585 -0.43059 0.00150 35 2PZ 0.04360 0.08992 0.16774 -0.04319 -0.20417 36 3S -0.83658 -1.70897 0.42332 -0.21816 0.28449 37 3PX 0.47819 -1.46443 -0.18074 0.96959 -0.08405 38 3PY 0.67802 1.40011 -0.25097 1.23490 -0.15173 39 3PZ -0.10394 -0.32307 -0.50533 0.14494 0.77851 40 4XX -0.01391 -0.04342 -0.00372 0.04475 0.00160 41 4YY -0.02676 0.01304 0.04626 -0.04783 0.04625 42 4ZZ 0.03259 0.02319 -0.02505 0.01126 -0.00587 43 4XY -0.04535 -0.00482 -0.05404 -0.00413 0.03630 44 4XZ -0.00439 0.00254 -0.05420 0.00368 0.07656 45 4YZ 0.02959 0.00970 -0.00085 -0.02711 -0.00151 46 4 C 1S 0.01815 0.01658 -0.01535 0.02388 -0.00988 47 2S -0.09135 -0.23352 0.09164 -0.09757 0.20312 48 2PX -0.00084 -0.18329 0.11459 -0.12395 0.10603 49 2PY -0.52820 -0.27161 0.06667 -0.18622 0.26541 50 2PZ 0.10546 0.03533 -0.34618 -0.07512 0.33344 51 3S 0.21524 0.95420 -0.44858 0.70128 -0.84682 52 3PX 0.02286 0.78914 -0.34373 0.62407 -0.48631 53 3PY 1.18899 0.69046 -0.19792 0.88179 -0.66354 54 3PZ -0.30018 -0.16482 1.03664 0.03610 -0.99957 55 4XX -0.03711 -0.01010 0.02872 0.01140 -0.05435 56 4YY 0.02504 0.03744 -0.02121 0.05387 0.02360 57 4ZZ 0.00593 -0.01616 -0.03927 -0.02478 0.01988 58 4XY 0.02546 0.03373 0.05676 0.00314 0.00964 59 4XZ 0.02586 -0.00727 0.06156 0.01805 0.02686 60 4YZ -0.01557 -0.01748 -0.01933 0.02974 -0.03617 61 5 H 1S 0.11548 -0.08604 -0.22912 -0.01842 0.02533 62 2S 0.25646 -0.12046 -0.30586 -0.18218 0.57185 63 6 H 1S 0.13778 -0.01832 0.21549 -0.31873 -0.03853 64 2S 0.09920 -0.22221 -0.06423 -0.30097 -0.39608 65 7 H 1S -0.07827 0.19173 -0.08819 -0.14804 0.17607 66 2S -0.04655 0.40743 -0.10457 -0.02251 0.27299 67 8 H 1S 0.03030 0.14726 0.23283 0.06011 -0.13672 68 2S -0.16907 0.39694 -0.00315 0.09594 -0.13548 69 9 H 1S 0.03033 -0.14715 0.23302 -0.05995 -0.13764 70 2S -0.16908 -0.39692 -0.00278 -0.09600 -0.13721 71 10 H 1S -0.07825 -0.19180 -0.08830 0.14791 0.17683 72 2S -0.04645 -0.40740 -0.10445 0.02240 0.27421 73 11 H 1S 0.13781 0.01834 0.21520 0.31887 -0.03739 74 2S 0.09921 0.22214 -0.06445 0.30101 -0.39559 75 12 H 1S 0.11548 0.08601 -0.22905 0.01828 0.02458 76 2S 0.25649 0.12039 -0.30605 0.18204 0.57334 77 13 N 1S -0.01161 0.00000 0.00848 0.00000 -0.00544 78 2S 0.09400 -0.00004 -0.30163 -0.00008 0.08951 79 2PX 0.00001 -0.05171 0.00006 -0.29664 0.00031 80 2PY -0.38196 -0.00006 -0.41620 -0.00007 -0.51829 81 2PZ 0.11592 0.00002 -0.00353 0.00000 0.12569 82 3S 0.41903 0.00025 1.00612 0.00012 -0.03723 83 3PX -0.00001 0.07801 -0.00013 0.20945 0.00008 84 3PY 0.28344 0.00017 0.81557 0.00013 1.04438 85 3PZ 0.17598 0.00000 0.00403 0.00000 0.53539 86 4XX 0.07364 -0.00001 -0.07466 -0.00003 0.02340 87 4YY -0.02066 0.00000 -0.04638 -0.00002 -0.04465 88 4ZZ 0.03650 0.00000 0.02225 0.00001 0.10664 89 4XY 0.00000 0.03356 -0.00002 0.00855 0.00009 90 4XZ 0.00000 0.00389 0.00000 -0.00120 0.00001 91 4YZ 0.02611 0.00000 0.04122 0.00001 -0.00436 92 14 H 1S 0.07012 0.00003 0.43440 0.00015 0.42139 93 2S 0.05845 0.00001 -0.13640 -0.00006 -0.12420 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.78721 0.81781 0.83919 0.85057 0.86507 1 1 C 1S -0.01353 -0.02959 0.00025 -0.03069 0.00235 2 2S 0.13212 0.05361 0.04658 0.14550 0.15832 3 2PX 0.17967 -0.07520 0.35838 0.14888 0.09935 4 2PY 0.08970 -0.15803 0.05195 -0.23727 0.03280 5 2PZ -0.01341 0.38727 -0.60327 -0.27450 -0.13430 6 3S -0.66942 -0.17234 -0.22097 -0.47274 -0.35610 7 3PX -0.94063 0.37159 -1.31369 0.13960 -0.06569 8 3PY -0.35712 0.30407 -0.37351 1.18894 -0.16452 9 3PZ -0.17060 -0.76581 1.50383 0.63087 0.13324 10 4XX -0.00041 0.00164 -0.01618 -0.10141 -0.01319 11 4YY 0.00487 0.02358 -0.01134 0.02626 0.02487 12 4ZZ -0.01100 -0.05650 0.04273 0.03488 0.01759 13 4XY -0.02340 0.00756 0.05302 -0.04546 0.02742 14 4XZ -0.07848 -0.04495 0.02929 0.04180 0.01486 15 4YZ 0.08001 -0.00840 -0.00261 -0.00962 -0.02754 16 2 C 1S 0.00384 -0.01949 0.00099 -0.00526 0.00005 17 2S 0.02167 0.00292 0.00252 -0.02891 0.11788 18 2PX -0.20849 0.15862 -0.11463 0.19963 0.03474 19 2PY 0.16197 0.16552 0.21366 -0.11805 -0.07415 20 2PZ -0.42114 -0.06835 0.23165 -0.07612 -0.64634 21 3S -0.59349 -0.26766 -0.25062 0.15540 -0.13813 22 3PX 1.18636 -0.25775 0.67501 -0.93424 -0.04913 23 3PY -0.28621 -0.10634 -0.92610 0.74519 0.00261 24 3PZ 1.53523 0.13674 -0.87823 0.12171 0.98995 25 4XX -0.02608 0.00825 -0.01475 0.01789 0.01468 26 4YY -0.01806 -0.01455 -0.01604 -0.00510 0.03438 27 4ZZ 0.03433 -0.01906 0.02068 -0.01619 -0.02266 28 4XY -0.00016 -0.05731 -0.02034 -0.00890 -0.01462 29 4XZ -0.00429 0.03732 -0.00910 0.00402 0.11097 30 4YZ -0.08664 0.00064 0.00366 -0.01116 0.07474 31 3 C 1S -0.00380 -0.01950 -0.00098 0.00525 0.00005 32 2S -0.02143 0.00292 -0.00233 0.02878 0.11787 33 2PX -0.20826 -0.15880 -0.11452 0.19957 -0.03451 34 2PY -0.16200 0.16532 -0.21385 0.11812 -0.07403 35 2PZ 0.42043 -0.06827 -0.23204 0.07647 -0.64599 36 3S 0.59449 -0.26726 0.25050 -0.15534 -0.13813 37 3PX 1.18627 0.25883 0.67481 -0.93408 0.04838 38 3PY 0.28560 -0.10572 0.92625 -0.74526 0.00158 39 3PZ -1.53218 0.13630 0.87886 -0.12235 0.98890 40 4XX 0.02608 0.00828 0.01477 -0.01791 0.01469 41 4YY 0.01825 -0.01454 0.01608 0.00508 0.03438 42 4ZZ -0.03435 -0.01910 -0.02069 0.01618 -0.02268 43 4XY -0.00005 0.05730 -0.02033 -0.00891 0.01462 44 4XZ -0.00396 -0.03732 -0.00915 0.00405 -0.11095 45 4YZ 0.08660 0.00069 -0.00364 0.01113 0.07474 46 4 C 1S 0.01352 -0.02959 -0.00024 0.03068 0.00237 47 2S -0.13144 0.05354 -0.04639 -0.14562 0.15826 48 2PX 0.18001 0.07547 0.35837 0.14895 -0.09950 49 2PY -0.08862 -0.15811 -0.05178 0.23718 0.03290 50 2PZ 0.01465 0.38748 0.60304 0.27451 -0.13452 51 3S 0.66652 -0.17190 0.22060 0.47301 -0.35604 52 3PX -0.94237 -0.37278 -1.31362 0.13935 0.06639 53 3PY 0.35454 0.30451 0.37305 -1.18869 -0.16538 54 3PZ 0.16691 -0.76627 -1.50349 -0.63067 0.13398 55 4XX 0.00019 0.00163 0.01616 0.10143 -0.01316 56 4YY -0.00479 0.02358 0.01138 -0.02628 0.02483 57 4ZZ 0.01113 -0.05650 -0.04270 -0.03492 0.01761 58 4XY -0.02337 -0.00755 0.05299 -0.04543 -0.02748 59 4XZ -0.07845 0.04489 0.02925 0.04179 -0.01487 60 4YZ -0.08009 -0.00846 0.00259 0.00964 -0.02754 61 5 H 1S -0.19767 -0.48146 0.27081 0.05567 0.03396 62 2S 0.41744 0.73983 -0.98374 -0.36810 -0.11314 63 6 H 1S 0.28072 -0.01080 -0.08662 -0.45843 -0.16551 64 2S 0.12448 -0.40278 1.24223 0.82969 0.28329 65 7 H 1S 0.20238 -0.30657 0.16112 -0.00942 -0.43687 66 2S 0.37633 0.31246 -0.46176 0.13693 1.10373 67 8 H 1S -0.24264 -0.14926 -0.02803 -0.13433 0.36238 68 2S -0.45821 0.09469 0.61177 -0.06634 -0.79831 69 9 H 1S 0.24206 -0.14916 0.02831 0.13416 0.36244 70 2S 0.45777 0.09478 -0.61227 0.06678 -0.79753 71 10 H 1S -0.20146 -0.30670 -0.16128 0.00955 -0.43668 72 2S -0.37549 0.31240 0.46242 -0.13748 1.10316 73 11 H 1S -0.28088 -0.01106 0.08648 0.45847 -0.16541 74 2S -0.12591 -0.40319 -1.24182 -0.82984 0.28366 75 12 H 1S 0.19801 -0.48138 -0.27060 -0.05581 0.03412 76 2S -0.41546 0.73986 0.98349 0.36809 -0.11374 77 13 N 1S -0.00002 0.01715 0.00000 0.00000 -0.00309 78 2S 0.00033 -0.26752 0.00010 -0.00006 0.09477 79 2PX -0.22503 0.00003 0.30744 -0.67345 -0.00028 80 2PY -0.00098 0.08408 -0.00001 0.00002 0.03478 81 2PZ 0.00042 -0.52219 0.00013 -0.00009 0.09409 82 3S -0.00031 0.47623 -0.00018 0.00018 -0.07883 83 3PX 0.11372 -0.00014 -0.62448 1.70046 0.00062 84 3PY 0.00192 -0.09822 0.00011 -0.00007 0.09173 85 3PZ 0.00064 0.99428 -0.00022 0.00005 -0.16598 86 4XX 0.00009 -0.05310 0.00004 -0.00002 0.04538 87 4YY -0.00004 -0.06225 -0.00001 0.00001 -0.02176 88 4ZZ 0.00018 0.00110 0.00002 -0.00002 0.01646 89 4XY -0.04621 -0.00002 -0.00626 0.02682 0.00000 90 4XZ -0.00263 0.00001 -0.01452 -0.04197 -0.00001 91 4YZ -0.00003 0.00909 0.00001 -0.00001 0.02499 92 14 H 1S 0.00053 0.13623 0.00004 -0.00009 0.04801 93 2S -0.00018 0.12953 -0.00008 0.00010 -0.03733 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.87391 0.90098 0.93152 0.94274 0.95013 1 1 C 1S 0.00856 -0.00838 0.01541 0.00889 0.01650 2 2S -0.04179 0.21000 -0.52012 -0.40412 -0.26217 3 2PX -0.02398 0.48104 -0.21915 -0.23434 -0.10811 4 2PY 0.03041 -0.04042 0.08722 0.05083 0.11875 5 2PZ -0.21379 -0.25688 -0.09380 -0.08721 -0.19321 6 3S 0.20857 -0.77727 1.23256 0.53054 0.30035 7 3PX 0.02188 -0.67013 0.15553 0.56454 0.47276 8 3PY -0.34942 -0.22649 -0.31150 0.17028 -0.19913 9 3PZ 0.12163 0.81893 0.12315 0.17148 0.23191 10 4XX 0.00817 -0.06263 -0.01242 -0.04185 -0.02658 11 4YY -0.02273 0.05058 -0.05034 -0.10078 -0.04035 12 4ZZ 0.02472 0.02941 0.01489 0.05971 0.02886 13 4XY 0.02050 0.03098 0.00380 -0.05418 -0.03338 14 4XZ 0.05096 0.02408 -0.04007 -0.01842 -0.00562 15 4YZ -0.04641 -0.00384 -0.01564 0.03047 -0.00843 16 2 C 1S 0.00206 -0.01606 -0.02209 0.01997 -0.00402 17 2S -0.02368 0.10075 0.41834 -0.52433 0.10009 18 2PX -0.06353 0.16895 0.16961 -0.20924 0.00333 19 2PY -0.13176 0.26235 0.27876 -0.23465 -0.04106 20 2PZ -0.66338 0.15179 -0.03299 0.09098 -0.11890 21 3S 0.11587 -0.04056 -0.87813 1.05897 -0.00469 22 3PX 0.16830 0.01486 -0.19010 0.30233 0.00166 23 3PY 0.10309 -0.41720 -0.40649 0.40965 -0.03669 24 3PZ 1.59953 -0.41004 0.04713 -0.08036 0.22422 25 4XX -0.00539 0.02614 0.08634 -0.04060 0.02378 26 4YY 0.02933 0.01014 0.00484 -0.07385 0.01246 27 4ZZ -0.02627 -0.01892 -0.04263 0.04809 -0.02131 28 4XY 0.00739 -0.05375 -0.04160 0.03980 0.01103 29 4XZ 0.03429 -0.01395 -0.00459 -0.00921 -0.02481 30 4YZ 0.09795 -0.03015 -0.00288 0.00798 -0.00233 31 3 C 1S -0.00206 -0.01607 -0.02209 -0.01999 -0.00401 32 2S 0.02359 0.10083 0.41826 0.52416 0.09965 33 2PX -0.06355 -0.16904 -0.16958 -0.20925 -0.00315 34 2PY 0.13178 0.26246 0.27871 0.23458 -0.04130 35 2PZ 0.66335 0.15203 -0.03302 -0.09131 -0.11880 36 3S -0.11580 -0.04076 -0.87792 -1.05837 -0.00389 37 3PX 0.16856 -0.01468 0.19006 0.30220 -0.00185 38 3PY -0.10317 -0.41742 -0.40643 -0.40957 -0.03605 39 3PZ -1.59938 -0.41066 0.04719 0.08096 0.22412 40 4XX 0.00536 0.02614 0.08634 0.04061 0.02374 41 4YY -0.02937 0.01012 0.00483 0.07385 0.01237 42 4ZZ 0.02632 -0.01890 -0.04262 -0.04815 -0.02125 43 4XY 0.00738 0.05377 0.04160 0.03974 -0.01108 44 4XZ 0.03430 0.01397 0.00461 -0.00919 0.02483 45 4YZ -0.09793 -0.03020 -0.00288 -0.00801 -0.00234 46 4 C 1S -0.00855 -0.00838 0.01541 -0.00887 0.01652 47 2S 0.04165 0.21012 -0.52019 0.40338 -0.26298 48 2PX -0.02373 -0.48114 0.21920 -0.23414 0.10850 49 2PY -0.03039 -0.04048 0.08723 -0.05064 0.11883 50 2PZ 0.21400 -0.25672 -0.09381 0.08706 -0.19341 51 3S -0.20817 -0.77767 1.23274 -0.52938 0.30167 52 3PX 0.02144 0.67038 -0.15566 0.56378 -0.47368 53 3PY 0.34953 -0.22618 -0.31157 -0.17079 -0.19874 54 3PZ -0.12223 0.81883 0.12312 -0.17129 0.23238 55 4XX -0.00813 -0.06264 -0.01242 0.04182 -0.02667 56 4YY 0.02271 0.05061 -0.05036 0.10067 -0.04050 57 4ZZ -0.02474 0.02940 0.01490 -0.05969 0.02895 58 4XY 0.02053 -0.03098 -0.00380 -0.05411 0.03347 59 4XZ 0.05097 -0.02404 0.04007 -0.01843 0.00566 60 4YZ 0.04640 -0.00382 -0.01564 -0.03048 -0.00838 61 5 H 1S 0.18324 -0.06012 0.30127 0.34924 0.22589 62 2S -0.40989 -0.38306 -0.59224 -0.60549 -0.54111 63 6 H 1S -0.06096 -0.41908 0.28537 0.22126 0.21531 64 2S 0.07010 1.07522 -0.59034 -0.52934 -0.45340 65 7 H 1S -0.32030 -0.17268 -0.35853 0.44575 -0.04079 66 2S 1.16781 -0.04932 0.61244 -0.79782 0.18761 67 8 H 1S 0.42675 -0.36243 -0.37529 0.28138 -0.05291 68 2S -1.20008 0.66942 0.65189 -0.64914 -0.02409 69 9 H 1S -0.42661 -0.36265 -0.37524 -0.28150 -0.05276 70 2S 1.19987 0.67008 0.65181 0.64880 -0.02463 71 10 H 1S 0.32045 -0.17255 -0.35846 -0.44593 -0.04035 72 2S -1.16791 -0.04978 0.61230 0.79809 0.18682 73 11 H 1S 0.06119 -0.41907 0.28539 -0.22090 0.21573 74 2S -0.07074 1.07537 -0.59050 0.52832 -0.45436 75 12 H 1S -0.18322 -0.06025 0.30133 -0.34900 0.22648 76 2S 0.41019 -0.38277 -0.59232 0.60467 -0.54229 77 13 N 1S 0.00000 -0.00464 0.00977 -0.00002 -0.02182 78 2S -0.00004 0.15306 -0.13697 0.00027 0.49953 79 2PX 0.18380 0.00005 0.00000 -0.26397 0.00020 80 2PY 0.00005 -0.30761 0.11673 -0.00018 -0.24083 81 2PZ 0.00001 -0.00055 0.29663 -0.00042 -0.76441 82 3S 0.00010 -0.42426 -0.07395 -0.00057 -0.93013 83 3PX -0.46148 -0.00016 0.00001 0.77059 -0.00061 84 3PY -0.00011 0.42763 -0.31911 0.00043 0.65902 85 3PZ 0.00011 -0.27975 -0.52272 0.00063 1.33970 86 4XX -0.00003 0.08133 -0.09848 0.00003 0.09512 87 4YY 0.00001 -0.02436 -0.01332 0.00009 0.11877 88 4ZZ -0.00001 0.03704 0.03893 -0.00002 -0.00229 89 4XY 0.00996 0.00000 0.00000 0.00389 0.00000 90 4XZ -0.00039 -0.00001 0.00001 -0.07418 0.00006 91 4YZ 0.00001 -0.06558 0.01112 -0.00004 -0.04636 92 14 H 1S 0.00002 -0.10289 0.29032 -0.00039 -0.50222 93 2S -0.00003 0.05372 -0.66537 0.00096 1.68321 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.96586 0.97025 0.98851 1.24048 1.27460 1 1 C 1S 0.01277 -0.02172 -0.01039 0.03179 -0.00427 2 2S -0.61991 -0.80795 -0.16872 0.44888 0.09697 3 2PX -0.27384 0.06932 0.05573 0.10657 0.12016 4 2PY 0.09986 0.02504 -0.11262 -0.00444 -0.01058 5 2PZ -0.15461 0.06255 -0.22525 -0.12728 0.05547 6 3S 1.36405 1.33134 0.06374 -2.10264 -0.39746 7 3PX 0.58073 0.18315 0.34928 -0.10788 0.33458 8 3PY -0.08336 -0.54204 0.51896 1.27237 0.50956 9 3PZ 0.29986 0.12077 -0.07152 1.30764 -0.05959 10 4XX -0.06077 -0.00685 -0.07717 0.06097 0.16991 11 4YY -0.05165 -0.09776 -0.05977 0.01353 -0.09947 12 4ZZ 0.03765 -0.03813 0.08683 -0.04090 -0.07344 13 4XY -0.03975 -0.04605 0.03076 -0.02037 -0.19456 14 4XZ -0.01895 0.02032 0.00429 -0.18218 0.15639 15 4YZ 0.00898 0.01587 -0.12496 -0.12110 -0.11379 16 2 C 1S -0.02109 -0.03003 0.00253 0.02451 0.02337 17 2S 0.53206 -0.91549 -0.21102 0.30357 0.59515 18 2PX 0.20119 0.00079 0.07232 0.04568 0.02309 19 2PY 0.23480 -0.02765 -0.01997 0.05725 -0.02182 20 2PZ -0.04563 -0.14075 -0.01196 0.18426 -0.08643 21 3S -1.24931 1.88539 -0.06413 -1.13844 -1.23447 22 3PX -0.45240 0.36123 -0.32293 0.01892 -0.20567 23 3PY -0.38774 0.23671 0.06811 -0.41071 0.22536 24 3PZ 0.14067 0.25646 0.10357 -1.65236 0.24275 25 4XX 0.03555 -0.08541 -0.05430 0.00014 0.06267 26 4YY 0.02962 -0.04150 -0.02887 0.07301 0.19669 27 4ZZ -0.02123 -0.04747 0.04135 -0.02647 -0.17379 28 4XY -0.00295 0.07401 -0.04496 0.01338 0.26870 29 4XZ -0.00284 -0.00501 -0.09714 0.02083 -0.15541 30 4YZ -0.02045 0.01042 0.09238 0.11837 0.02776 31 3 C 1S 0.02104 -0.03005 0.00252 -0.02457 0.02327 32 2S -0.53323 -0.91503 -0.21107 -0.30499 0.59375 33 2PX 0.20120 -0.00097 -0.07233 0.04577 -0.02298 34 2PY -0.23484 -0.02747 -0.02006 -0.05723 -0.02190 35 2PZ 0.04548 -0.14082 -0.01187 -0.18404 -0.08681 36 3S 1.25189 1.88418 -0.06371 1.14148 -1.23000 37 3PX -0.45291 -0.36073 0.32329 0.01813 0.20629 38 3PY 0.38796 0.23656 0.06844 0.41039 0.22669 39 3PZ -0.14040 0.25645 0.10331 1.65173 0.24568 40 4XX -0.03565 -0.08538 -0.05432 -0.00029 0.06263 41 4YY -0.02966 -0.04148 -0.02883 -0.07345 0.19646 42 4ZZ 0.02114 -0.04749 0.04132 0.02685 -0.17373 43 4XY -0.00307 -0.07404 0.04497 0.01391 -0.26865 44 4XZ -0.00285 0.00500 0.09711 0.02052 0.15547 45 4YZ 0.02046 0.01041 0.09242 -0.11841 0.02746 46 4 C 1S -0.01279 -0.02170 -0.01040 -0.03178 -0.00438 47 2S 0.61875 -0.80894 -0.16864 -0.44923 0.09536 48 2PX -0.27383 -0.06886 -0.05574 0.10677 -0.12003 49 2PY -0.09973 0.02518 -0.11267 0.00448 -0.01067 50 2PZ 0.15470 0.06232 -0.22516 0.12714 0.05566 51 3S -1.36217 1.33316 0.06398 2.10373 -0.39151 52 3PX 0.58018 -0.18418 -0.34949 -0.10698 -0.33429 53 3PY 0.08241 -0.54177 0.51893 -1.27383 0.50707 54 3PZ -0.29967 0.12150 -0.07185 -1.30718 -0.06173 55 4XX 0.06076 -0.00696 -0.07715 -0.06130 0.16969 56 4YY 0.05151 -0.09786 -0.05977 -0.01334 -0.09954 57 4ZZ -0.03770 -0.03806 0.08684 0.04105 -0.07334 58 4XY -0.03967 0.04614 -0.03080 -0.02075 0.19446 59 4XZ -0.01899 -0.02025 -0.00433 -0.18185 -0.15675 60 4YZ -0.00895 0.01590 -0.12497 0.12134 -0.11349 61 5 H 1S 0.38186 -0.12227 0.34827 -0.05076 -0.05955 62 2S -0.95216 -0.41780 -0.46540 0.01230 0.16854 63 6 H 1S 0.28465 -0.09493 -0.30338 0.44087 -0.10921 64 2S -0.72725 -0.51224 0.26463 0.59091 0.07084 65 7 H 1S -0.28916 -0.13231 0.17789 -0.20802 0.03024 66 2S 0.77012 -0.33002 -0.10174 -0.20372 0.43293 67 8 H 1S -0.38459 -0.08459 0.08578 0.39300 -0.02332 68 2S 0.77751 -0.75404 -0.11452 0.54628 0.08207 69 9 H 1S 0.38445 -0.08492 0.08580 -0.39298 -0.02422 70 2S -0.77848 -0.75343 -0.11451 -0.54651 0.08061 71 10 H 1S 0.28893 -0.13262 0.17787 0.20794 0.03038 72 2S -0.77050 -0.32924 -0.10191 0.20265 0.43303 73 11 H 1S -0.28461 -0.09437 -0.30363 -0.44060 -0.11009 74 2S 0.72623 -0.51345 0.26465 -0.59104 0.06967 75 12 H 1S -0.38199 -0.12169 0.34823 0.05082 -0.05973 76 2S 0.95144 -0.41928 -0.46523 -0.01276 0.16815 77 13 N 1S -0.00002 -0.01954 0.00215 0.00006 -0.05573 78 2S -0.00001 -0.24665 -0.50754 0.00075 -0.66065 79 2PX -0.10636 0.00022 -0.00009 -0.38495 -0.00037 80 2PY -0.00023 -0.23865 0.13769 0.00003 -0.08063 81 2PZ -0.00004 0.16555 -0.30321 0.00008 -0.01423 82 3S -0.00023 0.09588 1.27205 -0.00261 2.19344 83 3PX 0.24026 -0.00064 0.00030 2.34508 0.00255 84 3PY 0.00040 0.34976 0.01603 -0.00047 0.47994 85 3PZ -0.00014 -0.56657 1.14871 -0.00054 0.16355 86 4XX -0.00004 -0.09805 -0.15328 0.00031 -0.28894 87 4YY 0.00005 0.00793 -0.12200 -0.00009 0.12799 88 4ZZ -0.00005 -0.06397 0.03434 0.00020 -0.21437 89 4XY -0.02011 0.00002 -0.00002 -0.13488 -0.00012 90 4XZ -0.05465 0.00005 0.00001 0.18939 0.00019 91 4YZ -0.00005 -0.07430 -0.05978 0.00007 -0.04999 92 14 H 1S -0.00032 -0.20926 0.58067 0.00009 -0.17790 93 2S 0.00025 -0.28857 -0.13070 0.00005 -0.04464 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.33435 1.35150 1.44294 1.63259 1.70814 1 1 C 1S -0.06930 0.05657 -0.06652 -0.01801 0.01138 2 2S -1.02230 0.85640 -0.85687 -0.24459 0.05271 3 2PX 0.08410 -0.01695 -0.05379 0.20587 0.11852 4 2PY -0.11537 -0.03583 -0.03428 -0.12662 0.02783 5 2PZ -0.09910 -0.03817 -0.01849 -0.07831 0.02342 6 3S 2.59533 -2.60531 3.45305 -0.16082 -0.75351 7 3PX -0.60583 -0.05513 -0.43424 -0.69920 -0.03264 8 3PY 0.09212 -0.82870 0.14254 0.11893 0.03217 9 3PZ 0.45849 0.22049 -0.05926 1.28252 0.49494 10 4XX -0.12642 0.20761 0.11613 0.14023 0.01296 11 4YY 0.01604 -0.07360 -0.05333 -0.18547 -0.06070 12 4ZZ -0.04523 -0.03366 -0.11571 0.01764 0.06123 13 4XY 0.17416 -0.02848 0.11589 -0.27965 0.01760 14 4XZ -0.16270 0.01698 -0.10409 0.16616 0.00050 15 4YZ -0.06644 -0.17812 -0.17054 0.17462 -0.10093 16 2 C 1S -0.05914 -0.06627 0.04075 -0.05333 0.01841 17 2S -0.91676 -0.89584 0.49489 -0.70518 0.29170 18 2PX -0.01318 0.08099 -0.05678 0.04672 -0.03379 19 2PY 0.07476 -0.01822 0.05265 0.12076 -0.19575 20 2PZ -0.00617 0.02885 0.06558 0.11730 -0.00982 21 3S 2.44918 2.72939 -1.77375 2.05109 -0.25203 22 3PX -0.94391 0.45567 -0.25069 -0.26977 0.14250 23 3PY 0.51954 -0.62560 0.42633 -0.55333 0.13384 24 3PZ -0.41418 0.02763 -0.33560 -1.38841 0.11978 25 4XX -0.01540 -0.05497 0.05963 -0.01415 0.15066 26 4YY -0.10712 0.00162 -0.01220 0.02541 -0.18908 27 4ZZ -0.00777 -0.07754 0.00352 -0.04735 0.05177 28 4XY -0.09571 -0.08431 -0.07570 0.19644 -0.43887 29 4XZ 0.01175 -0.12685 -0.19505 0.05310 0.10926 30 4YZ 0.04133 0.12372 0.16829 0.05505 0.11927 31 3 C 1S 0.05916 -0.06628 0.04074 0.05332 0.01835 32 2S 0.91715 -0.89593 0.49477 0.70520 0.29098 33 2PX -0.01317 -0.08101 0.05677 0.04672 0.03382 34 2PY -0.07477 -0.01820 0.05269 -0.12083 -0.19577 35 2PZ 0.00614 0.02888 0.06557 -0.11734 -0.00988 36 3S -2.45012 2.72966 -1.77375 -2.05097 -0.24901 37 3PX -0.94379 -0.45539 0.25112 -0.26994 -0.14214 38 3PY -0.51932 -0.62555 0.42670 0.55350 0.13347 39 3PZ 0.41421 0.02731 -0.33574 1.38871 0.12075 40 4XX 0.01545 -0.05500 0.05959 0.01415 0.15067 41 4YY 0.10723 0.00165 -0.01219 -0.02540 -0.18897 42 4ZZ 0.00765 -0.07755 0.00354 0.04733 0.05165 43 4XY -0.09584 0.08432 0.07578 0.19634 0.43885 44 4XZ 0.01199 0.12684 0.19504 0.05295 -0.10916 45 4YZ -0.04123 0.12374 0.16834 -0.05512 0.11945 46 4 C 1S 0.06928 0.05656 -0.06656 0.01801 0.01144 47 2S 1.02206 0.85622 -0.85739 0.24468 0.05331 48 2PX 0.08408 0.01693 0.05377 0.20583 -0.11852 49 2PY 0.11537 -0.03585 -0.03431 0.12662 0.02779 50 2PZ 0.09910 -0.03817 -0.01856 0.07832 0.02348 51 3S -2.59437 -2.60499 3.45465 0.16035 -0.75601 52 3PX -0.60598 0.05512 0.43449 -0.69944 0.03223 53 3PY -0.09202 -0.82849 0.14282 -0.11915 0.03184 54 3PZ -0.45835 0.22076 -0.05915 -1.28276 0.49478 55 4XX 0.12657 0.20761 0.11608 -0.14007 0.01308 56 4YY -0.01614 -0.07364 -0.05333 0.18534 -0.06082 57 4ZZ 0.04515 -0.03364 -0.11573 -0.01767 0.06127 58 4XY 0.17425 0.02845 -0.11602 -0.27950 -0.01756 59 4XZ -0.16279 -0.01699 0.10417 0.16608 -0.00056 60 4YZ 0.06627 -0.17816 -0.17060 -0.17463 -0.10115 61 5 H 1S -0.29797 0.15684 -0.28277 -0.34529 -0.09669 62 2S -0.52760 0.24077 -0.30671 -0.37773 -0.08538 63 6 H 1S -0.06635 0.18769 -0.30081 0.15187 0.15198 64 2S -0.01984 0.30231 -0.34095 0.53905 0.23120 65 7 H 1S -0.25204 -0.23228 0.11986 -0.42409 0.16598 66 2S -0.40432 -0.32982 0.02077 -0.55905 0.12016 67 8 H 1S -0.12318 -0.22398 0.18864 -0.00970 0.06955 68 2S -0.26421 -0.27139 0.30247 0.25169 -0.09481 69 9 H 1S 0.12320 -0.22395 0.18865 0.00962 0.06918 70 2S 0.26427 -0.27129 0.30240 -0.25185 -0.09528 71 10 H 1S 0.25209 -0.23237 0.11985 0.42416 0.16593 72 2S 0.40456 -0.32994 0.02073 0.55921 0.12029 73 11 H 1S 0.06618 0.18769 -0.30088 -0.15195 0.15214 74 2S 0.01968 0.30228 -0.34096 -0.53910 0.23127 75 12 H 1S 0.29783 0.15677 -0.28292 0.34538 -0.09651 76 2S 0.52751 0.24066 -0.30697 0.37789 -0.08515 77 13 N 1S 0.00000 0.01766 0.05463 -0.00001 -0.05107 78 2S -0.00001 0.42971 0.64548 -0.00008 -0.87009 79 2PX 0.00315 0.00002 0.00002 -0.00872 -0.00002 80 2PY -0.00003 0.09567 -0.02647 -0.00005 -0.26486 81 2PZ 0.00003 0.02917 0.03522 0.00000 0.07033 82 3S 0.00000 -0.45581 -2.82417 0.00024 2.26192 83 3PX -0.68339 -0.00011 0.00008 0.32899 -0.00032 84 3PY 0.00002 -0.05445 -0.83218 0.00018 0.85282 85 3PZ -0.00014 -0.05628 -0.73606 0.00009 -0.57820 86 4XX -0.00005 -0.10842 0.05741 -0.00013 -0.32899 87 4YY 0.00008 0.31907 0.05983 0.00012 0.21555 88 4ZZ -0.00005 0.00081 0.18701 -0.00002 -0.15810 89 4XY -0.13673 0.00002 0.00006 0.08541 0.00000 90 4XZ 0.23416 0.00000 -0.00008 -0.35167 0.00000 91 4YZ 0.00006 0.22514 0.38736 0.00000 -0.12756 92 14 H 1S -0.00008 0.07203 -0.11614 0.00001 -0.44821 93 2S -0.00001 0.18443 -0.13687 0.00004 -0.23417 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.77642 1.81944 1.84178 1.87337 1.92015 1 1 C 1S 0.01824 0.01992 -0.03499 -0.03646 -0.09984 2 2S -0.23479 0.30718 -0.33024 -0.39826 -1.21840 3 2PX 0.01930 0.01564 -0.03232 0.15549 0.09819 4 2PY -0.19696 0.13771 0.03914 0.22103 0.00729 5 2PZ 0.00035 -0.00641 -0.08334 -0.01128 -0.06695 6 3S 0.29693 -1.12679 1.64085 1.41933 4.50378 7 3PX -0.31062 0.09940 -0.32357 -0.62584 -0.99281 8 3PY 0.24268 0.06628 0.27662 0.11011 0.79787 9 3PZ 0.39506 0.92988 0.42252 0.24930 -0.22452 10 4XX -0.13579 -0.15526 -0.22851 0.28450 0.11246 11 4YY 0.24778 0.02986 0.22308 -0.33903 -0.01391 12 4ZZ -0.07351 0.09884 -0.00359 0.01293 -0.06293 13 4XY -0.19642 0.15455 0.08335 0.29796 -0.18541 14 4XZ 0.07751 -0.03975 -0.10719 0.05412 -0.08286 15 4YZ -0.09439 0.08941 0.47301 -0.00887 -0.12223 16 2 C 1S -0.00019 -0.00085 0.04835 0.00493 0.11326 17 2S 0.09121 -0.17220 0.61527 0.60120 1.09897 18 2PX -0.24139 0.10467 -0.00317 0.03214 0.10117 19 2PY 0.13192 -0.02966 0.00121 -0.15592 0.08212 20 2PZ -0.00729 0.01487 0.08424 0.02893 -0.06384 21 3S -0.14146 0.41753 -2.40389 -1.70701 -5.34601 22 3PX 0.29063 -0.06277 0.41618 0.30284 0.79741 23 3PY -0.11001 -0.20408 0.19560 0.62899 0.99798 24 3PZ -0.22948 -0.41698 -1.42824 -0.15008 0.18651 25 4XX -0.37098 0.16332 -0.00903 0.06489 -0.07442 26 4YY 0.35988 -0.00626 -0.10152 -0.28883 0.11180 27 4ZZ -0.00181 -0.13821 0.10107 0.17787 -0.03445 28 4XY -0.26285 0.02956 -0.02745 0.04463 0.30143 29 4XZ -0.12416 -0.39629 0.26834 0.02488 -0.11360 30 4YZ 0.06460 0.29526 -0.19062 0.12197 -0.08742 31 3 C 1S -0.00019 -0.00081 -0.04835 -0.00494 -0.11327 32 2S 0.09134 -0.17171 -0.61543 -0.60119 -1.09914 33 2PX 0.24139 -0.10467 -0.00321 0.03218 0.10119 34 2PY 0.13190 -0.02968 -0.00114 0.15595 -0.08205 35 2PZ -0.00733 0.01482 -0.08422 -0.02895 0.06386 36 3S -0.14190 0.41573 2.40409 1.70704 5.34667 37 3PX -0.29069 0.06248 0.41609 0.30281 0.79740 38 3PY -0.10984 -0.20384 -0.19556 -0.62902 -0.99822 39 3PZ -0.22902 -0.41678 1.42810 0.15012 -0.18591 40 4XX -0.37101 0.16323 0.00894 -0.06501 0.07426 41 4YY 0.35987 -0.00624 0.10168 0.28888 -0.11148 42 4ZZ -0.00178 -0.13815 -0.10112 -0.17781 0.03432 43 4XY 0.26285 -0.02956 -0.02780 0.04462 0.30120 44 4XZ 0.12415 0.39626 0.26855 0.02494 -0.11383 45 4YZ 0.06462 0.29509 0.19066 -0.12206 0.08768 46 4 C 1S 0.01823 0.01990 0.03498 0.03646 0.09988 47 2S -0.23490 0.30701 0.33026 0.39820 1.21856 48 2PX -0.01931 -0.01558 -0.03231 0.15549 0.09809 49 2PY -0.19693 0.13776 -0.03908 -0.22107 -0.00719 50 2PZ 0.00038 -0.00641 0.08330 0.01127 0.06697 51 3S 0.29735 -1.12575 -1.64069 -1.41916 -4.50520 52 3PX 0.31073 -0.09944 -0.32350 -0.62582 -0.99309 53 3PY 0.24273 0.06642 -0.27671 -0.11013 -0.79787 54 3PZ 0.39485 0.92940 -0.42236 -0.24918 0.22498 55 4XX -0.13578 -0.15537 0.22849 -0.28450 -0.11258 56 4YY 0.24773 0.02999 -0.22317 0.33905 0.01406 57 4ZZ -0.07349 0.09882 0.00368 -0.01295 0.06289 58 4XY 0.19633 -0.15462 0.08331 0.29799 -0.18563 59 4XZ -0.07753 0.03990 -0.10722 0.05414 -0.08271 60 4YZ -0.09449 0.08951 -0.47281 0.00880 0.12198 61 5 H 1S -0.05925 -0.15192 -0.12046 -0.20835 -0.31336 62 2S -0.19692 -0.19498 -0.23881 -0.16991 -0.31895 63 6 H 1S 0.18887 0.32510 -0.07737 -0.01552 -0.41335 64 2S 0.10617 0.27295 0.03277 0.11217 -0.06781 65 7 H 1S -0.04062 -0.12268 -0.11465 -0.00348 0.37592 66 2S -0.06577 -0.12875 -0.27812 0.08833 0.36089 67 8 H 1S 0.07385 0.09680 0.45078 -0.02718 0.31395 68 2S 0.07859 0.09443 0.51363 0.08851 0.13301 69 9 H 1S 0.07379 0.09695 -0.45082 0.02718 -0.31429 70 2S 0.07845 0.09445 -0.51352 -0.08848 -0.13314 71 10 H 1S -0.04054 -0.12258 0.11452 0.00343 -0.37577 72 2S -0.06559 -0.12859 0.27802 -0.08834 -0.36074 73 11 H 1S 0.18885 0.32493 0.07733 0.01551 0.41361 74 2S 0.10611 0.27268 -0.03273 -0.11217 0.06790 75 12 H 1S -0.05927 -0.15186 0.12045 0.20834 0.31347 76 2S -0.19691 -0.19492 0.23874 0.16986 0.31890 77 13 N 1S -0.01111 -0.03430 0.00001 0.00000 -0.00003 78 2S 0.20984 -0.47522 0.00015 0.00007 -0.00027 79 2PX 0.00002 -0.00001 -0.05686 -0.30860 0.08680 80 2PY 0.11975 0.01313 0.00006 0.00002 0.00002 81 2PZ 0.09544 0.07083 -0.00001 0.00002 -0.00003 82 3S -0.30903 1.79557 -0.00038 -0.00017 0.00110 83 3PX 0.00002 0.00018 -0.40905 0.13575 -1.00174 84 3PY -0.23494 0.39595 -0.00015 -0.00007 0.00025 85 3PZ -0.31837 -0.46411 0.00008 -0.00004 -0.00009 86 4XX 0.06709 0.32803 0.00014 0.00001 0.00013 87 4YY -0.01851 -0.35981 -0.00014 -0.00001 -0.00026 88 4ZZ -0.02038 -0.13919 0.00002 0.00002 0.00000 89 4XY -0.00001 0.00003 0.02656 0.35263 -0.18412 90 4XZ -0.00006 -0.00013 -0.06771 -0.00593 0.10371 91 4YZ -0.23912 -0.24375 0.00005 0.00001 0.00016 92 14 H 1S -0.03271 -0.23278 0.00008 0.00000 -0.00023 93 2S -0.00305 -0.09884 0.00005 -0.00001 -0.00005 71 72 73 74 75 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.97135 2.00876 2.02796 2.09366 2.10434 1 1 C 1S 0.03135 0.04095 0.01442 0.01438 0.04148 2 2S -0.05325 0.25601 -0.31531 -0.20022 0.30130 3 2PX 0.08842 0.15169 0.14543 0.15938 0.16243 4 2PY -0.04674 0.14874 -0.00728 0.06831 0.06041 5 2PZ 0.02736 0.04536 0.04291 0.01220 -0.01311 6 3S -0.77273 -1.80542 -0.10069 -0.21072 -1.98719 7 3PX 0.19581 0.38210 -0.39146 -0.18804 0.65966 8 3PY 0.15353 -0.08029 0.17251 0.05134 -0.04400 9 3PZ -0.13281 0.31311 -0.25103 -0.40758 0.25249 10 4XX -0.01821 -0.04857 0.17874 0.26941 0.02468 11 4YY 0.29909 -0.02763 0.18760 0.08200 0.03491 12 4ZZ -0.26791 0.06737 -0.38049 -0.35475 -0.07106 13 4XY 0.10987 0.17109 0.04460 0.04689 -0.05573 14 4XZ -0.09014 -0.09892 0.37480 0.29399 -0.40138 15 4YZ -0.21961 -0.23075 -0.02813 0.33882 0.08629 16 2 C 1S 0.02396 -0.02488 0.00071 -0.00260 -0.01689 17 2S -0.41743 0.11532 -0.25945 0.06409 0.01859 18 2PX 0.13215 -0.10774 -0.02297 -0.03744 -0.01846 19 2PY 0.09540 -0.04193 0.11501 0.00149 -0.09969 20 2PZ -0.01826 0.02298 -0.00875 -0.01636 -0.10822 21 3S 0.15873 0.60377 0.26724 -0.05859 0.55866 22 3PX -0.29955 0.25132 -0.02565 0.12047 0.07950 23 3PY -0.30158 -0.10298 -0.24342 0.04423 -0.30328 24 3PZ 0.24568 0.35019 0.03977 0.05467 -0.05916 25 4XX 0.30389 -0.34121 -0.00326 -0.08633 -0.16250 26 4YY 0.20148 0.17250 0.14808 0.00491 0.00185 27 4ZZ -0.45506 0.16291 -0.12322 0.07856 0.14488 28 4XY -0.04731 0.17798 0.07754 -0.13777 -0.07106 29 4XZ 0.13998 0.24612 0.22909 -0.02634 -0.33425 30 4YZ -0.17053 0.22460 -0.18991 0.07470 -0.38214 31 3 C 1S 0.02400 -0.02479 -0.00074 -0.00268 -0.02097 32 2S -0.41699 0.11603 0.25968 0.06343 -0.01251 33 2PX -0.13220 0.10767 -0.02283 0.03740 0.01741 34 2PY 0.09539 -0.04180 -0.11508 0.00133 -0.10642 35 2PZ -0.01831 0.02292 0.00880 -0.01636 -0.10971 36 3S 0.15691 0.59970 -0.26671 -0.05469 0.74016 37 3PX 0.29929 -0.25201 -0.02599 -0.11946 -0.03290 38 3PY -0.30110 -0.10222 0.24341 0.04363 -0.33409 39 3PZ 0.24607 0.35049 -0.03942 0.05491 -0.04249 40 4XX 0.30389 -0.34122 0.00283 -0.08631 -0.15923 41 4YY 0.20147 0.17270 -0.14787 0.00471 -0.00935 42 4ZZ -0.45506 0.16273 0.12343 0.07875 0.15371 43 4XY 0.04722 -0.17849 0.07736 0.13735 0.05584 44 4XZ -0.13979 -0.24638 0.22877 0.02620 0.33157 45 4YZ -0.17064 0.22415 0.19035 0.07446 -0.39739 46 4 C 1S 0.03131 0.04089 -0.01438 0.01444 0.04412 47 2S -0.05355 0.25485 0.31556 -0.19926 0.34323 48 2PX -0.08840 -0.15189 0.14531 -0.15928 -0.15850 49 2PY -0.04674 0.14878 0.00744 0.06836 0.06186 50 2PZ 0.02735 0.04535 -0.04287 0.01220 -0.01377 51 3S -0.77124 -1.80210 0.09917 -0.21356 -2.11722 52 3PX -0.19571 -0.38112 -0.39175 0.18650 -0.72583 53 3PY 0.15367 -0.07955 -0.17260 0.05056 -0.08019 54 3PZ -0.13306 0.31238 0.25140 -0.40839 0.21679 55 4XX -0.01814 -0.04815 -0.17874 0.26958 0.03822 56 4YY 0.29899 -0.02756 -0.18773 0.08171 0.01870 57 4ZZ -0.26785 0.06694 0.38062 -0.35465 -0.06956 58 4XY -0.10976 -0.17096 0.04450 -0.04676 0.06166 59 4XZ 0.09027 0.09875 0.37485 -0.29383 0.41373 60 4YZ -0.21976 -0.23087 0.02799 0.33908 0.09490 61 5 H 1S 0.28199 0.06377 0.28943 0.35347 0.24798 62 2S 0.05843 0.04136 0.04380 0.05934 0.08548 63 6 H 1S 0.11276 0.21362 0.22074 0.04202 -0.11606 64 2S 0.02006 0.10657 0.02298 0.03157 0.13313 65 7 H 1S 0.32708 0.06229 0.07917 -0.02699 -0.36827 66 2S 0.05182 0.11524 -0.07090 0.01016 0.08966 67 8 H 1S 0.15813 -0.43552 0.01875 -0.02720 0.27503 68 2S -0.05271 -0.10883 0.01538 0.00393 -0.08688 69 9 H 1S 0.15817 -0.43525 -0.01929 -0.02747 0.26479 70 2S -0.05270 -0.10877 -0.01549 0.00382 -0.09353 71 10 H 1S 0.32727 0.06261 -0.07908 -0.02744 -0.38836 72 2S 0.05199 0.11550 0.07103 0.01012 0.09070 73 11 H 1S 0.11249 0.21335 -0.22051 0.04161 -0.13518 74 2S 0.01996 0.10643 -0.02291 0.03125 0.11909 75 12 H 1S 0.28188 0.06396 -0.28950 0.35396 0.27150 76 2S 0.05835 0.04126 -0.04377 0.05972 0.10161 77 13 N 1S -0.02317 -0.07823 -0.00004 0.03287 -0.07400 78 2S -0.36986 -0.90786 -0.00037 -0.48174 -0.87607 79 2PX -0.00007 0.00006 -0.24473 -0.00010 -0.00410 80 2PY -0.00886 -0.07371 -0.00002 -0.22105 -0.04098 81 2PZ -0.04018 -0.03444 -0.00001 -0.17005 -0.01541 82 3S 1.21767 3.08187 0.00129 0.17637 3.29128 83 3PX 0.00025 0.00025 0.33277 -0.00008 -0.00566 84 3PY 0.26231 0.97245 0.00041 0.23260 1.07585 85 3PZ 0.03378 -0.23977 -0.00010 0.78467 -0.04667 86 4XX 0.11359 0.06409 0.00008 0.32278 -0.15164 87 4YY -0.16160 -0.37627 -0.00020 -0.00395 -0.08184 88 4ZZ -0.05795 0.00642 -0.00002 -0.30853 0.05313 89 4XY 0.00006 0.00005 0.14804 0.00018 0.00696 90 4XZ 0.00003 -0.00033 0.43195 -0.00037 -0.01317 91 4YZ 0.09351 0.26870 0.00011 0.33946 0.22137 92 14 H 1S -0.15799 -0.59997 -0.00025 0.42182 -0.51357 93 2S -0.08084 -0.08193 0.00000 0.04497 -0.12046 76 77 78 79 80 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.10458 2.19009 2.23639 2.25221 2.37873 1 1 C 1S 0.04585 -0.00157 0.02746 0.02352 0.05622 2 2S 0.71679 -0.02715 0.14531 -0.08053 0.24706 3 2PX -0.06092 0.01131 0.10652 0.08416 0.06239 4 2PY 0.02613 0.07976 -0.01496 -0.08426 -0.10427 5 2PZ -0.01236 0.01241 -0.00601 -0.04251 0.07098 6 3S -2.25644 0.14508 -1.17845 -0.61860 -1.98815 7 3PX 1.13829 -0.00375 0.57981 0.20623 0.75382 8 3PY -0.61316 0.01174 0.03976 -0.22472 -0.56185 9 3PZ -0.60164 -0.08543 0.01458 0.12585 0.20955 10 4XX 0.23223 -0.13238 -0.10971 0.35543 -0.16137 11 4YY -0.27377 0.07663 -0.04010 0.07149 -0.19768 12 4ZZ 0.02169 0.04894 0.17602 -0.39672 0.40638 13 4XY -0.10383 -0.00235 -0.37274 0.04382 0.27755 14 4XZ -0.22082 0.19025 -0.19316 -0.33799 -0.10867 15 4YZ 0.14942 0.41938 0.38628 0.15476 0.02325 16 2 C 1S -0.06970 0.00291 -0.00449 -0.03179 -0.08686 17 2S -0.52914 0.08657 -0.13935 -0.29870 -0.29894 18 2PX 0.01808 0.01445 0.06795 -0.05208 -0.15308 19 2PY -0.11606 -0.01228 -0.05005 -0.00164 -0.12250 20 2PZ -0.02897 -0.00113 0.03150 -0.02852 0.04191 21 3S 3.09540 -0.26839 0.40832 1.39041 2.84138 22 3PX -0.78838 0.06913 -0.08274 -0.45146 -0.94188 23 3PY -0.52877 0.08928 -0.22324 -0.53255 -1.11489 24 3PZ 0.27998 0.10552 0.14638 -0.12321 0.18092 25 4XX 0.05116 -0.02386 0.08722 0.11240 0.31738 26 4YY -0.18854 0.06158 0.21184 0.10913 0.26694 27 4ZZ 0.15256 -0.05245 -0.28199 -0.21669 -0.70174 28 4XY 0.25736 0.08457 -0.08294 -0.15874 0.26411 29 4XZ 0.03536 -0.43773 0.11957 -0.38264 0.06152 30 4YZ -0.27231 0.33144 0.29112 -0.16530 -0.12426 31 3 C 1S 0.06858 -0.00290 -0.00447 0.03179 0.08685 32 2S 0.52946 -0.08643 -0.13925 0.29865 0.29897 33 2PX 0.01921 0.01452 -0.06794 -0.05209 -0.15308 34 2PY 0.10998 0.01233 -0.05000 0.00166 0.12246 35 2PZ 0.02254 0.00110 0.03152 0.02854 -0.04195 36 3S -3.05703 0.26794 0.40751 -1.39038 -2.84126 37 3PX -0.79200 0.06910 0.08253 -0.45148 -0.94188 38 3PY 0.51002 -0.08907 -0.22309 0.53258 1.11477 39 3PZ -0.28299 -0.10565 0.14600 0.12315 -0.18113 40 4XX -0.06084 0.02386 0.08724 -0.11226 -0.31745 41 4YY 0.18839 -0.06178 0.21195 -0.10907 -0.26689 42 4ZZ -0.14364 0.05263 -0.28211 0.21651 0.70174 43 4XY 0.26121 0.08456 0.08297 -0.15883 0.26412 44 4XZ 0.05491 -0.43760 -0.11977 -0.38276 0.06140 45 4YZ 0.24949 -0.33158 0.29086 0.16540 0.12443 46 4 C 1S -0.04329 0.00154 0.02744 -0.02352 -0.05621 47 2S -0.69793 0.02696 0.14502 0.08059 -0.24697 48 2PX -0.07063 0.01139 -0.10656 0.08420 0.06235 49 2PY -0.02233 -0.07978 -0.01501 0.08425 0.10430 50 2PZ 0.01164 -0.01241 -0.00601 0.04250 -0.07099 51 3S 2.13454 -0.14394 -1.17773 0.61857 1.98765 52 3PX 1.09775 -0.00327 -0.57946 0.20617 0.75355 53 3PY 0.60963 -0.01173 0.03997 0.22472 0.56180 54 3PZ 0.61496 0.08531 0.01488 -0.12594 -0.20966 55 4XX -0.23005 0.13250 -0.10961 -0.35550 0.16144 56 4YY 0.27539 -0.07660 -0.03993 -0.07152 0.19768 57 4ZZ -0.02622 -0.04910 0.17579 0.39682 -0.40645 58 4XY -0.10061 -0.00258 0.37274 0.04387 0.27755 59 4XZ -0.19724 0.19008 0.19329 -0.33784 -0.10857 60 4YZ -0.14384 -0.41947 0.38606 -0.15471 -0.02326 61 5 H 1S 0.40863 0.00979 0.08551 0.36510 -0.07925 62 2S 0.27516 0.01943 0.06264 -0.21745 0.04154 63 6 H 1S -0.32930 0.04694 -0.20994 -0.20816 0.10061 64 2S -0.23335 -0.06057 0.04549 0.06560 -0.08830 65 7 H 1S -0.35273 0.00105 0.25860 -0.16554 0.12278 66 2S 0.01977 0.04791 -0.04116 0.00167 0.03314 67 8 H 1S -0.16550 -0.05370 -0.12806 0.22994 -0.01853 68 2S -0.11592 -0.01259 -0.01101 0.01550 0.09595 69 9 H 1S 0.18124 0.05383 -0.12791 -0.23001 0.01856 70 2S 0.11058 0.01261 -0.01090 -0.01551 -0.09596 71 10 H 1S 0.33041 -0.00123 0.25864 0.16564 -0.12283 72 2S -0.01445 -0.04790 -0.04131 -0.00171 -0.03312 73 11 H 1S 0.32218 -0.04685 -0.20993 0.20811 -0.10072 74 2S 0.24087 0.06052 0.04560 -0.06562 0.08830 75 12 H 1S -0.39289 -0.00981 0.08548 -0.36509 0.07938 76 2S -0.26952 -0.01948 0.06250 0.21750 -0.04153 77 13 N 1S -0.00217 0.00003 -0.06728 -0.00001 -0.00001 78 2S -0.02636 0.00012 -0.19755 0.00005 -0.00012 79 2PX 0.13888 -0.06642 0.00002 -0.08577 0.01902 80 2PY -0.00139 -0.00004 0.10538 0.00002 -0.00001 81 2PZ -0.00057 0.00001 -0.03857 0.00001 0.00000 82 3S 0.09770 -0.00083 1.73100 0.00000 0.00041 83 3PX 0.19062 -0.04020 0.00004 0.22322 0.41224 84 3PY 0.03202 -0.00024 0.55881 -0.00001 0.00017 85 3PZ -0.00097 -0.00006 0.42359 -0.00003 0.00002 86 4XX -0.00413 0.00009 -0.23141 -0.00007 0.00001 87 4YY -0.00254 0.00012 -0.18855 -0.00001 0.00003 88 4ZZ 0.00132 -0.00014 0.25378 0.00007 -0.00005 89 4XY -0.23673 -0.07488 -0.00008 0.29011 0.20481 90 4XZ 0.44967 0.47893 0.00024 -0.28365 0.02613 91 4YZ 0.00672 -0.00013 0.40531 -0.00003 -0.00004 92 14 H 1S -0.01497 0.00018 -0.30849 -0.00005 -0.00001 93 2S -0.00354 -0.00005 0.19438 0.00002 0.00001 81 82 83 84 85 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.39995 2.46906 2.54342 2.61058 2.62188 1 1 C 1S 0.02108 0.03307 -0.00991 -0.03554 0.00847 2 2S -0.00232 -0.15129 -0.08034 -0.00276 -0.14615 3 2PX 0.03058 0.13480 -0.02616 -0.08054 0.22408 4 2PY -0.02383 -0.06890 -0.00124 0.04007 0.27316 5 2PZ 0.03251 0.06511 0.01056 -0.07360 0.07167 6 3S -0.50438 -0.67111 0.57549 0.71972 -0.39970 7 3PX -0.01335 0.38358 0.05406 -0.14140 0.36891 8 3PY 0.03529 -0.41485 -0.25067 0.20886 0.65489 9 3PZ 0.15253 0.15071 -0.58715 -0.00295 -0.04545 10 4XX -0.20086 -0.29117 0.23525 -0.42275 -0.38748 11 4YY -0.13604 -0.06343 0.01909 0.62303 0.27142 12 4ZZ 0.38907 0.44678 -0.24025 -0.26234 0.13983 13 4XY -0.00910 0.32031 -0.09505 0.16348 -0.51764 14 4XZ 0.50721 -0.08464 -0.25327 0.16360 -0.08644 15 4YZ -0.09007 0.13827 0.17737 0.09896 -0.25694 16 2 C 1S 0.00015 -0.03003 -0.00129 0.03393 0.03949 17 2S -0.14631 0.01227 0.03327 -0.01697 0.00506 18 2PX 0.03069 0.00869 -0.01643 -0.05341 -0.00495 19 2PY -0.02066 -0.11469 -0.00798 0.14049 0.11510 20 2PZ -0.01629 0.00799 -0.01577 -0.04788 -0.02858 21 3S 0.24410 0.54612 -0.02809 -0.50322 -0.56574 22 3PX 0.02673 -0.01826 -0.02534 -0.05579 -0.13590 23 3PY -0.14875 -0.38424 0.26438 0.30874 0.32662 24 3PZ -0.06497 0.08203 0.80222 -0.05463 -0.00338 25 4XX 0.06067 -0.16031 0.08638 0.08160 0.16584 26 4YY 0.02475 0.34445 0.11901 -0.20712 -0.32978 27 4ZZ -0.02700 -0.25624 -0.21360 0.21247 0.25282 28 4XY -0.11685 -0.01327 -0.00509 0.22639 0.11091 29 4XZ -0.10718 -0.01522 0.43501 -0.08153 -0.01599 30 4YZ -0.28309 -0.09921 0.53271 0.16283 0.03574 31 3 C 1S 0.00017 -0.03002 0.00131 0.03398 0.03949 32 2S -0.14625 0.01236 -0.03326 -0.01744 0.00519 33 2PX -0.03074 -0.00870 -0.01641 0.05314 0.00496 34 2PY -0.02063 -0.11469 0.00802 0.14055 0.11509 35 2PZ -0.01630 0.00801 0.01576 -0.04793 -0.02859 36 3S 0.24350 0.54565 0.02779 -0.50256 -0.56624 37 3PX -0.02699 0.01812 -0.02519 0.05554 0.13575 38 3PY -0.14865 -0.38412 -0.26432 0.30829 0.32670 39 3PZ -0.06503 0.08203 -0.80219 -0.05400 -0.00366 40 4XX 0.06051 -0.16036 -0.08645 0.08071 0.16588 41 4YY 0.02460 0.34444 -0.11918 -0.20656 -0.32980 42 4ZZ -0.02666 -0.25618 0.21386 0.21307 0.25276 43 4XY 0.11689 0.01322 -0.00505 -0.22729 -0.11071 44 4XZ 0.10719 0.01526 0.43496 0.08147 0.01602 45 4YZ -0.28319 -0.09926 -0.53253 0.16335 0.03570 46 4 C 1S 0.02107 0.03306 0.00990 -0.03550 0.00847 47 2S -0.00229 -0.15134 0.08028 -0.00228 -0.14626 48 2PX -0.03057 -0.13480 -0.02608 0.08053 -0.22409 49 2PY -0.02380 -0.06888 0.00120 0.04023 0.27314 50 2PZ 0.03250 0.06514 -0.01060 -0.07354 0.07166 51 3S -0.50424 -0.67091 -0.57490 0.71818 -0.39941 52 3PX 0.01349 -0.38347 0.05418 0.14043 -0.36868 53 3PY 0.03541 -0.41474 0.25082 0.20840 0.65503 54 3PZ 0.15250 0.15079 0.58698 -0.00330 -0.04530 55 4XX -0.20094 -0.29123 -0.23532 -0.42310 -0.38742 56 4YY -0.13604 -0.06336 -0.01887 0.62356 0.27127 57 4ZZ 0.38913 0.44677 0.24010 -0.26263 0.13995 58 4XY 0.00912 -0.32032 -0.09521 -0.16379 0.51769 59 4XZ -0.50720 0.08470 -0.25321 -0.16313 0.08638 60 4YZ -0.09010 0.13832 -0.17725 0.09882 -0.25700 61 5 H 1S -0.25213 -0.18240 0.25040 0.06660 -0.05920 62 2S 0.09125 -0.02584 0.00399 -0.08416 0.10818 63 6 H 1S 0.34090 0.07269 -0.34432 0.17709 0.02132 64 2S -0.02853 -0.11196 -0.10788 -0.07612 0.02436 65 7 H 1S -0.10793 0.04548 0.49707 -0.06063 -0.04511 66 2S 0.00279 0.04584 0.03262 0.02667 0.04766 67 8 H 1S 0.19585 0.04009 -0.45862 -0.05624 -0.00951 68 2S -0.05960 0.01056 -0.07888 0.00220 -0.03946 69 9 H 1S 0.19589 0.04007 0.45857 -0.05693 -0.00933 70 2S -0.05959 0.01059 0.07890 0.00226 -0.03947 71 10 H 1S -0.10803 0.04550 -0.49702 -0.06071 -0.04513 72 2S 0.00279 0.04582 -0.03263 0.02687 0.04763 73 11 H 1S 0.34093 0.07276 0.34429 0.17709 0.02135 74 2S -0.02851 -0.11196 0.10782 -0.07648 0.02446 75 12 H 1S -0.25212 -0.18244 -0.25027 0.06701 -0.05932 76 2S 0.09128 -0.02583 -0.00404 -0.08415 0.10817 77 13 N 1S -0.01335 -0.00346 0.00002 0.02471 -0.08872 78 2S -0.20796 -0.06178 0.00002 -0.07085 -0.33698 79 2PX 0.00000 0.00001 0.07793 -0.00002 0.00001 80 2PY -0.01410 -0.03976 -0.00002 -0.06368 0.13669 81 2PZ -0.02462 -0.01797 -0.00003 -0.04557 0.03707 82 3S 0.63192 0.34673 -0.00029 -0.34804 2.06649 83 3PX -0.00001 0.00002 -0.57279 -0.00018 0.00002 84 3PY 0.07758 0.55367 -0.00011 0.00445 0.75696 85 3PZ 0.02302 0.48759 0.00002 -0.15209 0.74728 86 4XX -0.05722 -0.10681 -0.00014 -0.68756 0.53270 87 4YY -0.39195 0.67916 0.00010 0.42109 0.06751 88 4ZZ 0.44034 -0.62854 0.00011 0.40084 -0.79395 89 4XY 0.00003 0.00000 -0.06431 -0.00031 0.00005 90 4XZ 0.00000 -0.00001 -0.00775 0.00022 -0.00009 91 4YZ 0.44481 0.24038 -0.00002 0.13388 0.39118 92 14 H 1S -0.36131 0.51001 -0.00002 -0.26655 0.35721 93 2S 0.08258 0.09333 -0.00001 0.07480 0.07563 86 87 88 89 90 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.62810 2.66583 2.87698 3.91673 4.17295 1 1 C 1S 0.03675 0.06545 0.02007 -0.10808 -0.12793 2 2S 0.30359 -0.10717 -0.00835 0.73831 0.77106 3 2PX 0.03916 0.20731 0.21541 0.00058 0.01376 4 2PY 0.07165 -0.02372 0.28976 -0.02892 0.06559 5 2PZ 0.05027 0.08379 0.06213 -0.01238 -0.00178 6 3S -1.30193 -1.08447 -0.70287 -0.76431 0.59106 7 3PX 0.62328 0.28851 0.52402 0.39336 -0.05457 8 3PY -0.26003 -0.06651 0.82960 0.25251 -0.16940 9 3PZ -0.02052 0.14192 0.25709 0.14374 -0.05975 10 4XX -0.20563 0.09626 -0.36778 -0.35580 -0.58457 11 4YY 0.21627 -0.38694 0.27466 -0.32695 -0.38540 12 4ZZ -0.06683 0.43148 0.05571 -0.46567 -0.49612 13 4XY 0.16651 -0.25630 -0.54252 0.13748 -0.09201 14 4XZ -0.22149 -0.13038 -0.20524 0.05176 0.00965 15 4YZ -0.07303 0.07140 -0.21358 0.04411 -0.04981 16 2 C 1S 0.02032 0.01820 -0.00260 -0.03202 -0.31660 17 2S -0.33323 0.08985 -0.04936 0.31171 1.78136 18 2PX 0.17373 0.17788 -0.13592 0.00720 -0.02132 19 2PY 0.01512 -0.11889 0.10496 -0.04807 0.02730 20 2PZ -0.00564 0.02230 -0.00070 -0.02607 0.00816 21 3S 0.66060 -0.41105 0.27015 0.02000 1.17155 22 3PX 0.11106 0.65653 -0.63434 -0.02393 0.06859 23 3PY -0.44015 -0.26418 0.34318 0.01945 -0.00808 24 3PZ 0.17099 -0.00310 -0.31444 0.11311 -0.03396 25 4XX -0.55331 -0.51011 0.44381 -0.14309 -1.06576 26 4YY 0.33222 0.47638 -0.43639 -0.12572 -1.18907 27 4ZZ 0.39175 0.03968 0.00224 -0.12444 -1.25608 28 4XY 0.47435 -0.39268 0.09094 -0.05049 -0.00702 29 4XZ -0.01219 0.07919 -0.01461 -0.01297 0.00856 30 4YZ 0.09865 -0.09673 0.08308 -0.03000 -0.01336 31 3 C 1S -0.02028 -0.01820 0.00260 -0.03203 -0.31657 32 2S 0.33320 -0.08986 0.04933 0.31197 1.78113 33 2PX 0.17382 0.17786 -0.13593 -0.00720 0.02132 34 2PY -0.01491 0.11890 -0.10496 -0.04807 0.02730 35 2PZ 0.00560 -0.02229 0.00070 -0.02607 0.00816 36 3S -0.66124 0.41098 -0.27013 0.01951 1.17163 37 3PX 0.11113 0.65654 -0.63434 0.02372 -0.06852 38 3PY 0.44054 0.26421 -0.34321 0.01967 -0.00816 39 3PZ -0.17109 0.00312 0.31439 0.11316 -0.03397 40 4XX 0.55338 0.51013 -0.44381 -0.14318 -1.06562 41 4YY -0.33247 -0.47639 0.43640 -0.12582 -1.18897 42 4ZZ -0.39144 -0.03969 -0.00224 -0.12450 -1.25596 43 4XY 0.47404 -0.39263 0.09091 0.05053 0.00701 44 4XZ -0.01196 0.07928 -0.01469 0.01298 -0.00853 45 4YZ -0.09835 0.09674 -0.08314 -0.03001 -0.01337 46 4 C 1S -0.03680 -0.06544 -0.02007 -0.10808 -0.12790 47 2S -0.30353 0.10712 0.00837 0.73822 0.77096 48 2PX 0.03931 0.20727 0.21541 -0.00058 -0.01374 49 2PY -0.07164 0.02374 -0.28978 -0.02891 0.06559 50 2PZ -0.05040 -0.08380 -0.06214 -0.01239 -0.00178 51 3S 1.30290 1.08448 0.70283 -0.76400 0.59084 52 3PX 0.62346 0.28853 0.52400 -0.39324 0.05448 53 3PY 0.26022 0.06657 -0.82963 0.25259 -0.16945 54 3PZ 0.02044 -0.14202 -0.25702 0.14370 -0.05979 55 4XX 0.20490 -0.09623 0.36774 -0.35578 -0.58448 56 4YY -0.21522 0.38684 -0.27464 -0.32691 -0.38532 57 4ZZ 0.06640 -0.43137 -0.05570 -0.46565 -0.49601 58 4XY 0.16608 -0.25621 -0.54253 -0.13746 0.09198 59 4XZ -0.22184 -0.13039 -0.20526 -0.05178 -0.00965 60 4YZ 0.07336 -0.07154 0.21367 0.04411 -0.04983 61 5 H 1S 0.18256 -0.09098 0.00665 0.12968 0.03911 62 2S 0.01057 0.07761 -0.00346 -0.08649 -0.12283 63 6 H 1S 0.05636 -0.09659 0.00259 0.11344 0.04650 64 2S -0.17177 0.02916 0.05579 -0.01486 -0.16843 65 7 H 1S -0.16312 0.04693 -0.05398 0.01439 0.11886 66 2S 0.08828 -0.04979 -0.06335 0.08804 -0.35779 67 8 H 1S -0.28489 0.07005 0.03026 0.03153 0.11557 68 2S 0.06851 -0.05537 0.03457 -0.09768 -0.29596 69 9 H 1S 0.28480 -0.07004 -0.03025 0.03157 0.11555 70 2S -0.06850 0.05539 -0.03454 -0.09776 -0.29591 71 10 H 1S 0.16303 -0.04692 0.05399 0.01443 0.11884 72 2S -0.08825 0.04977 0.06335 0.08806 -0.35777 73 11 H 1S -0.05603 0.09656 -0.00257 0.11343 0.04649 74 2S 0.17162 -0.02912 -0.05578 -0.01486 -0.16845 75 12 H 1S -0.18241 0.09095 -0.00666 0.12966 0.03912 76 2S -0.01071 -0.07757 0.00344 -0.08646 -0.12280 77 13 N 1S 0.00003 -0.00001 0.00000 -0.49115 0.13501 78 2S -0.00015 0.00003 0.00000 0.73218 -0.14683 79 2PX 0.01279 0.08053 0.15369 0.00000 0.00001 80 2PY -0.00009 0.00002 0.00000 -0.15964 0.09687 81 2PZ -0.00006 0.00000 0.00000 0.01148 0.01207 82 3S -0.00028 0.00000 0.00000 4.36238 -1.46105 83 3PX 0.44987 0.77310 1.46463 0.00005 0.00000 84 3PY 0.00005 -0.00003 -0.00001 0.77175 -0.25099 85 3PZ -0.00016 0.00003 -0.00010 -0.01115 0.09057 86 4XX -0.00069 0.00015 0.00002 -1.49573 0.53027 87 4YY 0.00040 -0.00007 -0.00001 -1.52152 0.42700 88 4ZZ 0.00049 -0.00012 -0.00001 -1.55706 0.42158 89 4XY 0.42268 0.49116 0.90960 0.00001 0.00001 90 4XZ -0.12859 0.40842 0.38908 0.00000 0.00000 91 4YZ 0.00011 -0.00002 -0.00004 0.08462 0.05721 92 14 H 1S -0.00031 0.00007 -0.00002 0.03259 0.04290 93 2S 0.00010 -0.00002 0.00000 -0.58712 0.16657 91 92 93 (A)--V (A)--V (A)--V EIGENVALUES -- 4.24853 4.43360 4.60408 1 1 C 1S 0.31154 -0.30784 0.21566 2 2S -1.56766 1.73170 -0.92356 3 2PX -0.06379 0.06538 -0.05608 4 2PY -0.01147 -0.02511 0.02311 5 2PZ 0.00965 0.02573 0.00166 6 3S -1.69045 2.18598 -2.32374 7 3PX 0.23378 -0.08713 0.37625 8 3PY -0.08065 0.06898 -0.35856 9 3PZ -0.18347 -0.08844 -0.03673 10 4XX 1.13517 -1.24746 0.75283 11 4YY 1.10647 -1.29845 0.89951 12 4ZZ 1.17555 -1.14596 0.72151 13 4XY 0.07342 -0.03431 -0.01966 14 4XZ 0.00613 -0.01820 0.00725 15 4YZ 0.02717 -0.00489 -0.02913 16 2 C 1S 0.19172 0.15652 -0.32382 17 2S -1.08520 -0.83731 1.50992 18 2PX -0.06819 0.00987 0.04460 19 2PY 0.01843 -0.04594 0.05311 20 2PZ -0.00735 0.01250 -0.00566 21 3S -0.73658 -1.15278 3.45342 22 3PX 0.11424 -0.10778 -0.38412 23 3PY -0.17387 0.18650 -0.40548 24 3PZ 0.12069 -0.03114 0.06742 25 4XX 0.85653 0.51994 -1.31656 26 4YY 0.58786 0.73153 -1.23991 27 4ZZ 0.75204 0.57660 -1.10493 28 4XY 0.03494 -0.05808 0.05258 29 4XZ -0.00030 0.02240 -0.00559 30 4YZ 0.02972 -0.02908 0.02013 31 3 C 1S -0.19176 0.15654 0.32381 32 2S 1.08541 -0.83745 -1.50989 33 2PX -0.06819 -0.00986 0.04460 34 2PY -0.01842 -0.04595 -0.05312 35 2PZ 0.00736 0.01250 0.00567 36 3S 0.73670 -1.15289 -3.45332 37 3PX 0.11423 0.10780 -0.38414 38 3PY 0.17387 0.18652 0.40545 39 3PZ -0.12076 -0.03115 -0.06749 40 4XX -0.85666 0.52004 1.31655 41 4YY -0.58801 0.73162 1.23989 42 4ZZ -0.75218 0.57667 1.10492 43 4XY 0.03494 0.05807 0.05258 44 4XZ -0.00032 -0.02241 -0.00558 45 4YZ -0.02974 -0.02911 -0.02014 46 4 C 1S -0.31154 -0.30787 -0.21563 47 2S 1.56765 1.73185 0.92345 48 2PX -0.06379 -0.06539 -0.05609 49 2PY 0.01147 -0.02512 -0.02310 50 2PZ -0.00964 0.02574 -0.00164 51 3S 1.69055 2.18619 2.32327 52 3PX 0.23386 0.08717 0.37615 53 3PY 0.08066 0.06901 0.35859 54 3PZ 0.18344 -0.08842 0.03667 55 4XX -1.13518 -1.24757 -0.75273 56 4YY -1.10647 -1.29857 -0.89939 57 4ZZ -1.17555 -1.14607 -0.72141 58 4XY 0.07343 0.03431 -0.01968 59 4XZ 0.00612 0.01822 0.00725 60 4YZ -0.02718 -0.00488 0.02916 61 5 H 1S -0.04067 0.02260 0.06509 62 2S 0.42900 -0.34048 0.29348 63 6 H 1S -0.08568 0.03285 0.00320 64 2S 0.20207 -0.39072 0.16439 65 7 H 1S -0.05365 -0.00145 -0.04765 66 2S 0.25002 0.16167 -0.36557 67 8 H 1S -0.07154 -0.01696 -0.04132 68 2S 0.19375 0.19231 -0.35727 69 9 H 1S 0.07156 -0.01696 0.04130 70 2S -0.19376 0.19231 0.35725 71 10 H 1S 0.05366 -0.00146 0.04766 72 2S -0.25010 0.16170 0.36556 73 11 H 1S 0.08567 0.03286 -0.00318 74 2S -0.20206 -0.39072 -0.16436 75 12 H 1S 0.04066 0.02260 -0.06508 76 2S -0.42900 -0.34053 -0.29341 77 13 N 1S 0.00001 0.12385 -0.00003 78 2S 0.00000 -0.23624 -0.00001 79 2PX -0.09619 0.00000 -0.03440 80 2PY 0.00001 0.10083 -0.00002 81 2PZ 0.00000 0.02884 0.00000 82 3S -0.00017 -1.66231 0.00043 83 3PX 0.10188 0.00001 0.23587 84 3PY -0.00005 -0.21958 0.00011 85 3PZ 0.00000 0.03616 0.00000 86 4XX 0.00003 0.59741 -0.00011 87 4YY 0.00003 0.52310 -0.00008 88 4ZZ 0.00004 0.32499 -0.00008 89 4XY -0.20144 -0.00001 -0.09583 90 4XZ -0.08436 -0.00001 -0.06225 91 4YZ 0.00001 0.07106 0.00000 92 14 H 1S 0.00001 0.05648 -0.00002 93 2S 0.00001 0.11334 -0.00002 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.05122 2 2S -0.05644 0.31355 3 2PX -0.00592 0.00920 0.38243 4 2PY -0.00286 0.00838 -0.02679 0.37376 5 2PZ -0.00250 0.00450 -0.01519 -0.00766 0.41381 6 3S -0.18051 0.28051 -0.00029 0.01328 0.00429 7 3PX -0.00196 0.01098 0.15601 -0.01451 -0.00797 8 3PY -0.01196 0.02089 -0.02405 0.14567 -0.00543 9 3PZ 0.00034 -0.00182 -0.00068 0.00173 0.19124 10 4XX -0.01709 -0.00197 0.00278 -0.01160 -0.01346 11 4YY -0.01421 -0.00830 -0.00715 0.01209 -0.00644 12 4ZZ -0.01785 0.00004 0.00822 -0.00389 0.02270 13 4XY 0.00137 -0.00270 -0.01619 -0.00941 0.00024 14 4XZ 0.00054 -0.00145 -0.01517 -0.00024 0.00889 15 4YZ -0.00015 0.00044 0.00027 -0.00652 -0.00789 16 2 C 1S 0.00976 -0.01808 0.01669 -0.05936 0.01230 17 2S -0.01924 0.02937 -0.03386 0.11705 -0.02706 18 2PX -0.01409 0.02987 -0.00247 0.09207 -0.01544 19 2PY 0.06028 -0.12418 0.06933 -0.28745 0.05609 20 2PZ -0.01025 0.02237 -0.00801 0.05622 -0.00943 21 3S 0.01264 -0.00357 -0.04077 0.14749 -0.02665 22 3PX 0.00092 -0.00131 0.00555 0.05168 -0.01783 23 3PY 0.01133 -0.03571 0.02132 -0.14800 0.02230 24 3PZ -0.00305 0.00925 -0.00715 0.02674 -0.01194 25 4XX 0.00126 -0.00340 0.00668 -0.00620 0.00003 26 4YY -0.00575 0.01009 -0.00449 0.00598 -0.00416 27 4ZZ 0.00172 -0.00425 0.00114 -0.00626 0.00552 28 4XY 0.00300 -0.00583 -0.00518 -0.00574 0.00194 29 4XZ -0.00049 0.00102 0.00031 0.00118 0.00145 30 4YZ 0.00162 -0.00307 0.00170 -0.00389 -0.00970 31 3 C 1S -0.00361 0.00811 -0.01225 0.00504 -0.00097 32 2S 0.00785 -0.01656 0.02655 -0.01543 0.00572 33 2PX 0.00637 -0.01846 0.01538 -0.04159 0.00047 34 2PY -0.01226 0.02913 -0.02967 0.00552 -0.01072 35 2PZ 0.00178 -0.00606 0.00243 -0.00278 -0.00021 36 3S 0.01091 -0.03206 0.06988 -0.00692 -0.01867 37 3PX 0.00456 -0.01370 0.02186 -0.04303 -0.00200 38 3PY -0.00605 0.01774 -0.01249 0.00125 -0.00122 39 3PZ 0.00147 -0.00564 0.01324 0.00375 0.00090 40 4XX -0.00055 0.00096 -0.00245 0.00244 -0.00080 41 4YY 0.00038 -0.00071 0.00094 -0.00145 0.00005 42 4ZZ -0.00034 0.00095 0.00030 0.00115 0.00088 43 4XY 0.00148 -0.00326 0.00387 -0.00881 0.00197 44 4XZ -0.00023 0.00070 -0.00057 0.00176 -0.00051 45 4YZ -0.00028 0.00071 -0.00042 -0.00040 -0.00082 46 4 C 1S -0.00437 0.00796 -0.01401 0.00581 0.00076 47 2S 0.00796 -0.02080 0.03286 -0.01385 -0.00373 48 2PX 0.01401 -0.03286 0.04960 0.00809 0.00719 49 2PY 0.00581 -0.01385 -0.00809 -0.04086 0.01352 50 2PZ 0.00076 -0.00372 -0.00720 0.01352 -0.01451 51 3S 0.01906 -0.02808 0.07712 -0.03403 -0.00358 52 3PX 0.01093 -0.01655 0.04101 0.00916 0.01539 53 3PY 0.00385 -0.00664 -0.01923 -0.03340 0.01958 54 3PZ 0.00083 -0.00005 -0.01736 0.00939 -0.01369 55 4XX -0.00259 0.00545 -0.01345 -0.00333 -0.00279 56 4YY 0.00155 -0.00359 0.00718 0.00292 0.00175 57 4ZZ -0.00013 -0.00024 0.00150 0.00030 0.00033 58 4XY -0.00077 0.00173 -0.00231 -0.00151 -0.00048 59 4XZ -0.00081 0.00179 -0.00252 -0.00132 0.00119 60 4YZ 0.00026 -0.00055 0.00195 0.00197 0.00149 61 5 H 1S -0.05440 0.10770 0.03335 -0.04002 0.26352 62 2S -0.00963 0.03104 0.02151 -0.04285 0.22533 63 6 H 1S -0.05488 0.10730 0.21799 -0.07823 -0.13885 64 2S -0.00949 0.02665 0.18959 -0.06968 -0.12325 65 7 H 1S 0.00778 -0.02071 -0.00156 -0.02655 0.02595 66 2S 0.00831 -0.01884 -0.00052 -0.05115 0.05496 67 8 H 1S 0.00881 -0.02122 0.00404 -0.02987 -0.01214 68 2S 0.00992 -0.02088 0.00728 -0.05901 -0.01659 69 9 H 1S -0.00439 0.01076 -0.00840 0.01329 -0.00401 70 2S -0.00759 0.01694 -0.02551 0.01366 -0.00352 71 10 H 1S -0.00290 0.00916 -0.00275 0.01817 -0.00248 72 2S -0.00536 0.01311 -0.01144 0.02612 -0.00162 73 11 H 1S -0.00944 0.02129 -0.03204 -0.01455 -0.00526 74 2S -0.01222 0.02919 -0.05916 -0.01067 -0.00054 75 12 H 1S 0.00111 -0.00429 0.00495 0.00539 -0.00910 76 2S -0.00128 0.00050 0.00063 0.00837 0.00727 77 13 N 1S 0.00696 -0.01048 0.04035 0.02681 0.01417 78 2S -0.01227 0.01643 -0.08696 -0.06175 -0.02947 79 2PX -0.05235 0.10401 -0.20827 -0.16192 -0.07645 80 2PY -0.04050 0.08174 -0.15336 -0.08683 -0.05715 81 2PZ -0.01720 0.03447 -0.06670 -0.05547 -0.01964 82 3S 0.00971 -0.01569 -0.09920 -0.03977 -0.04698 83 3PX -0.01713 0.04077 -0.10264 -0.07858 -0.04247 84 3PY -0.02276 0.04893 -0.09487 -0.06861 -0.02987 85 3PZ -0.00463 0.01032 -0.02493 -0.01959 -0.02083 86 4XX -0.00321 0.00501 0.00738 -0.00649 -0.00334 87 4YY -0.00275 0.00465 -0.00839 0.00202 -0.00357 88 4ZZ 0.00237 -0.00514 0.00620 0.00324 0.00981 89 4XY -0.00588 0.01123 -0.01251 -0.00314 -0.00531 90 4XZ -0.00100 0.00175 0.00039 0.00012 0.00923 91 4YZ -0.00107 0.00143 -0.00225 -0.00034 0.00444 92 14 H 1S 0.00969 -0.02241 0.02460 0.02391 0.02978 93 2S 0.00823 -0.01556 0.03686 0.02868 0.05717 6 7 8 9 10 6 3S 0.27649 7 3PX 0.00091 0.06767 8 3PY 0.02063 -0.00753 0.06710 9 3PZ -0.00511 -0.00068 -0.00305 0.09080 10 4XX -0.00224 0.00234 -0.00362 -0.00587 0.00172 11 4YY -0.00663 -0.00417 0.00232 -0.00212 -0.00048 12 4ZZ 0.00122 0.00356 -0.00083 0.00990 -0.00059 13 4XY -0.00313 -0.00656 -0.00318 0.00017 0.00012 14 4XZ -0.00177 -0.00558 0.00123 0.00347 -0.00040 15 4YZ -0.00030 0.00058 -0.00183 -0.00398 0.00040 16 2 C 1S 0.00432 0.00694 -0.00859 0.00234 0.00216 17 2S 0.01240 -0.01852 0.02601 -0.00806 -0.00499 18 2PX 0.01717 -0.00139 0.05379 -0.00774 -0.00475 19 2PY -0.12983 0.03142 -0.11397 0.02087 0.00790 20 2PZ 0.01818 0.00069 0.03032 -0.00586 0.00020 21 3S -0.01436 -0.02775 0.02313 -0.00241 -0.00794 22 3PX -0.00933 0.00087 0.02314 -0.00542 -0.00191 23 3PY -0.03910 0.01113 -0.05509 0.00623 0.00449 24 3PZ 0.00757 -0.00189 0.01268 -0.00583 -0.00031 25 4XX -0.00324 0.00291 -0.00351 0.00032 0.00039 26 4YY 0.00962 -0.00144 0.00401 -0.00224 -0.00002 27 4ZZ -0.00470 0.00026 -0.00252 0.00245 -0.00016 28 4XY -0.00686 -0.00204 -0.00271 0.00102 0.00018 29 4XZ 0.00056 0.00055 0.00115 0.00064 -0.00006 30 4YZ -0.00327 0.00097 -0.00122 -0.00466 0.00053 31 3 C 1S 0.00945 -0.00622 0.00822 -0.00181 -0.00055 32 2S -0.02462 0.01552 -0.01898 0.00591 0.00139 33 2PX -0.01662 0.00403 -0.03841 0.00361 0.00354 34 2PY 0.05845 -0.00905 0.02816 -0.01843 -0.00090 35 2PZ 0.00235 -0.00694 -0.00981 -0.00388 0.00090 36 3S -0.04101 0.02809 -0.02894 0.00162 0.00102 37 3PX -0.01184 0.00963 -0.02223 -0.00170 0.00309 38 3PY 0.03116 -0.00185 0.01570 -0.00759 0.00066 39 3PZ -0.00288 0.00171 -0.00461 -0.00001 0.00028 40 4XX 0.00136 -0.00163 -0.00049 -0.00027 -0.00026 41 4YY -0.00142 0.00067 -0.00019 0.00010 0.00033 42 4ZZ 0.00145 0.00039 0.00206 0.00003 -0.00020 43 4XY -0.00353 0.00113 -0.00473 0.00103 0.00001 44 4XZ 0.00022 0.00017 0.00102 -0.00001 0.00001 45 4YZ 0.00182 -0.00010 -0.00019 -0.00072 0.00010 46 4 C 1S 0.01906 -0.01093 0.00385 0.00083 -0.00259 47 2S -0.02808 0.01655 -0.00665 -0.00005 0.00545 48 2PX -0.07712 0.04101 0.01922 0.01735 0.01345 49 2PY -0.03403 -0.00916 -0.03340 0.00938 -0.00333 50 2PZ -0.00358 -0.01539 0.01958 -0.01369 -0.00279 51 3S -0.02969 0.03149 -0.01736 -0.00067 0.00582 52 3PX -0.03149 0.02314 0.00733 0.01351 0.00467 53 3PY -0.01736 -0.00734 -0.01331 0.00817 -0.00046 54 3PZ -0.00067 -0.01351 0.00817 -0.00843 -0.00152 55 4XX 0.00582 -0.00467 -0.00046 -0.00152 0.00044 56 4YY -0.00498 0.00274 -0.00125 0.00218 -0.00017 57 4ZZ 0.00047 0.00007 0.00170 -0.00105 -0.00049 58 4XY 0.00387 -0.00203 -0.00174 -0.00123 -0.00055 59 4XZ 0.00425 -0.00232 -0.00251 0.00052 -0.00046 60 4YZ -0.00056 0.00130 0.00099 0.00062 0.00005 61 5 H 1S 0.09711 0.01668 -0.00882 0.11847 -0.00772 62 2S 0.02521 0.01198 -0.00890 0.09906 -0.00662 63 6 H 1S 0.09191 0.09360 -0.03046 -0.06244 0.00889 64 2S 0.01574 0.08042 -0.03218 -0.05275 0.00912 65 7 H 1S -0.02838 -0.00467 -0.01945 0.01336 -0.00218 66 2S -0.02271 -0.00207 -0.02156 0.02435 -0.00155 67 8 H 1S -0.03594 0.00388 -0.01001 -0.00694 0.00116 68 2S -0.03151 0.00842 -0.01246 -0.01137 0.00334 69 9 H 1S 0.02292 -0.00264 0.01306 -0.00836 -0.00005 70 2S 0.03001 -0.00893 0.01871 -0.00987 0.00010 71 10 H 1S 0.00561 0.00606 0.01912 -0.00109 -0.00115 72 2S 0.00993 0.00153 0.02733 -0.00259 -0.00136 73 11 H 1S 0.04737 -0.01841 -0.01622 -0.00832 -0.00322 74 2S 0.05449 -0.03028 -0.01442 -0.00529 -0.00389 75 12 H 1S -0.00224 -0.00385 0.01508 -0.01154 -0.00101 76 2S 0.00107 -0.00183 0.02105 -0.00541 -0.00224 77 13 N 1S 0.01617 0.00707 0.00955 -0.00142 -0.00336 78 2S -0.03785 -0.01570 -0.02100 0.00275 0.00737 79 2PX 0.11199 -0.09708 -0.06250 -0.04916 -0.00406 80 2PY 0.07380 -0.03533 0.02545 -0.04594 0.01502 81 2PZ 0.05350 -0.04224 -0.04427 0.00446 0.00719 82 3S -0.07507 -0.02248 -0.02113 0.00133 0.00650 83 3PX 0.04444 -0.04771 -0.03037 -0.02622 -0.00175 84 3PY 0.04470 -0.01760 0.02149 -0.03186 0.00969 85 3PZ 0.01958 -0.01906 -0.02354 -0.00070 0.00303 86 4XX 0.00662 0.00230 -0.00350 -0.00159 0.00026 87 4YY 0.00570 -0.00297 0.00271 -0.00249 0.00057 88 4ZZ -0.00661 0.00285 0.00176 0.00412 -0.00098 89 4XY 0.01186 -0.00572 -0.00059 -0.00333 -0.00042 90 4XZ 0.00163 0.00042 -0.00022 0.00442 -0.00025 91 4YZ 0.00095 -0.00159 -0.00150 0.00303 -0.00005 92 14 H 1S -0.04921 0.02232 0.02074 0.01112 -0.00430 93 2S -0.02335 0.01855 0.01947 0.02064 -0.00584 11 12 13 14 15 11 4YY 0.00202 12 4ZZ -0.00088 0.00208 13 4XY 0.00048 -0.00047 0.00167 14 4XZ -0.00016 0.00051 0.00054 0.00118 15 4YZ -0.00007 -0.00033 0.00018 -0.00001 0.00069 16 2 C 1S -0.00688 0.00217 0.00217 -0.00007 0.00169 17 2S 0.01194 -0.00509 -0.00404 0.00009 -0.00302 18 2PX 0.00516 -0.00144 0.00842 -0.00074 -0.00159 19 2PY -0.00678 0.00697 0.00663 0.00083 0.00503 20 2PZ 0.00456 -0.00588 -0.00172 -0.00221 0.00978 21 3S 0.01806 -0.00785 -0.00225 -0.00161 -0.00397 22 3PX 0.00459 -0.00239 0.00425 -0.00172 -0.00103 23 3PY -0.00473 0.00333 0.00316 0.00097 0.00283 24 3PZ 0.00311 -0.00338 -0.00030 -0.00115 0.00472 25 4XX -0.00028 0.00011 -0.00042 -0.00030 0.00014 26 4YY -0.00005 -0.00036 0.00012 0.00003 0.00019 27 4ZZ -0.00003 0.00051 0.00051 0.00019 -0.00022 28 4XY 0.00013 -0.00007 0.00040 0.00031 0.00011 29 4XZ 0.00006 -0.00004 -0.00007 0.00000 0.00038 30 4YZ 0.00021 -0.00065 0.00006 -0.00029 0.00069 31 3 C 1S -0.00063 0.00030 0.00160 0.00074 0.00000 32 2S 0.00093 -0.00034 -0.00325 -0.00150 0.00003 33 2PX -0.00115 -0.00015 -0.01023 -0.00011 0.00025 34 2PY -0.00296 0.00204 0.00206 0.00168 0.00008 35 2PZ -0.00004 -0.00042 -0.00044 -0.00079 -0.00041 36 3S 0.00543 -0.00325 -0.00306 -0.00573 -0.00010 37 3PX -0.00346 0.00143 -0.00552 0.00025 0.00083 38 3PY -0.00320 0.00146 0.00018 0.00101 -0.00008 39 3PZ 0.00044 -0.00011 -0.00053 -0.00093 -0.00053 40 4XX 0.00050 -0.00019 -0.00025 0.00004 -0.00008 41 4YY -0.00031 0.00001 0.00013 -0.00002 -0.00001 42 4ZZ -0.00006 0.00019 0.00031 0.00002 0.00003 43 4XY 0.00002 0.00019 0.00012 -0.00007 0.00017 44 4XZ 0.00018 -0.00023 -0.00001 -0.00007 0.00027 45 4YZ -0.00013 -0.00001 0.00001 0.00003 -0.00004 46 4 C 1S 0.00155 -0.00013 0.00077 0.00081 0.00026 47 2S -0.00359 -0.00024 -0.00173 -0.00179 -0.00055 48 2PX -0.00718 -0.00149 -0.00231 -0.00252 -0.00195 49 2PY 0.00292 0.00030 0.00151 0.00132 0.00197 50 2PZ 0.00176 0.00033 0.00049 -0.00119 0.00149 51 3S -0.00498 0.00047 -0.00387 -0.00425 -0.00056 52 3PX -0.00274 -0.00007 -0.00203 -0.00232 -0.00130 53 3PY -0.00125 0.00170 0.00174 0.00251 0.00099 54 3PZ 0.00218 -0.00105 0.00123 -0.00052 0.00062 55 4XX -0.00017 -0.00049 0.00055 0.00046 0.00005 56 4YY 0.00076 -0.00020 0.00005 -0.00053 -0.00018 57 4ZZ -0.00020 0.00056 -0.00022 0.00025 0.00025 58 4XY -0.00005 0.00022 -0.00053 0.00026 0.00015 59 4XZ 0.00053 -0.00025 0.00026 -0.00021 -0.00014 60 4YZ -0.00018 0.00024 -0.00015 0.00014 -0.00004 61 5 H 1S -0.01011 0.01747 -0.00230 0.00504 -0.00429 62 2S -0.00922 0.01667 -0.00177 0.00657 -0.00347 63 6 H 1S -0.00721 -0.00241 -0.00866 -0.01184 0.00405 64 2S -0.00448 -0.00338 -0.00714 -0.01081 0.00342 65 7 H 1S 0.00128 0.00369 0.00313 0.00199 -0.00669 66 2S -0.00281 0.00631 0.00351 0.00306 -0.00560 67 8 H 1S 0.00478 -0.00305 0.00277 -0.00072 0.00559 68 2S -0.00019 -0.00147 0.00273 0.00001 0.00618 69 9 H 1S -0.00114 0.00060 0.00167 0.00011 -0.00090 70 2S -0.00295 0.00145 0.00178 0.00178 -0.00118 71 10 H 1S 0.00057 0.00003 0.00166 0.00003 0.00063 72 2S -0.00015 0.00047 0.00173 0.00089 0.00117 73 11 H 1S 0.00124 -0.00021 0.00062 0.00134 0.00005 74 2S 0.00248 -0.00115 0.00186 0.00193 -0.00009 75 12 H 1S -0.00130 0.00176 -0.00112 0.00001 0.00131 76 2S -0.00262 0.00404 -0.00158 0.00218 0.00170 77 13 N 1S -0.00278 0.00313 -0.00687 -0.00154 -0.00171 78 2S 0.00626 -0.00694 0.01512 0.00318 0.00362 79 2PX 0.00392 -0.00611 0.01359 0.00723 0.00726 80 2PY -0.02181 0.00106 0.00032 0.01096 0.00306 81 2PZ 0.00646 -0.01445 0.00879 -0.01094 -0.00596 82 3S 0.01278 -0.01090 0.01936 0.00173 0.00343 83 3PX 0.00236 -0.00353 0.00673 0.00343 0.00402 84 3PY -0.01792 0.00408 -0.00112 0.00961 0.00304 85 3PZ 0.00539 -0.00841 0.00499 -0.00655 -0.00319 86 4XX -0.00015 -0.00022 -0.00013 -0.00072 -0.00003 87 4YY -0.00087 -0.00024 -0.00040 0.00026 -0.00016 88 4ZZ 0.00006 0.00128 -0.00025 0.00064 0.00024 89 4XY 0.00029 -0.00042 0.00061 0.00038 0.00032 90 4XZ -0.00021 0.00050 -0.00005 0.00019 -0.00023 91 4YZ 0.00061 -0.00038 0.00055 -0.00037 -0.00025 92 14 H 1S -0.00092 0.00813 -0.00106 0.00738 0.00405 93 2S -0.00258 0.00913 -0.00399 0.00505 0.00139 16 17 18 19 20 16 2 C 1S 2.05160 17 2S -0.05466 0.30648 18 2PX -0.00187 0.00045 0.37779 19 2PY 0.00052 -0.00191 0.01053 0.39228 20 2PZ -0.00020 0.00136 -0.00104 0.00262 0.40465 21 3S -0.19074 0.29173 -0.00489 -0.04729 0.00827 22 3PX -0.00097 0.00553 0.17666 -0.00397 0.00024 23 3PY 0.00409 -0.00210 0.00055 0.18572 0.00308 24 3PZ -0.00080 0.00211 -0.00038 -0.00404 0.18681 25 4XX -0.01565 -0.00539 -0.01529 0.00156 0.00096 26 4YY -0.01640 -0.00375 0.00775 -0.00929 0.00806 27 4ZZ -0.01834 0.00083 0.01087 0.01227 -0.00988 28 4XY -0.00186 0.00374 0.00270 0.01033 0.00130 29 4XZ 0.00028 -0.00053 0.00001 0.00157 0.01494 30 4YZ -0.00048 0.00128 0.00111 0.00840 0.01614 31 3 C 1S 0.01050 -0.01952 0.06155 0.00281 -0.00120 32 2S -0.01952 0.02995 -0.12548 -0.00377 0.00279 33 2PX -0.06155 0.12548 -0.31460 0.01569 0.00197 34 2PY 0.00281 -0.00377 -0.01570 0.02077 -0.00209 35 2PZ -0.00120 0.00281 -0.00201 -0.00208 -0.00129 36 3S -0.00105 0.02226 -0.12622 -0.03177 0.00576 37 3PX -0.01204 0.03653 -0.15279 0.03138 -0.00438 38 3PY 0.00388 -0.00885 -0.01326 0.01152 0.00063 39 3PZ -0.00173 0.00334 0.00085 -0.00439 -0.00660 40 4XX -0.00707 0.01223 -0.00812 -0.00078 0.00008 41 4YY 0.00209 -0.00497 0.00769 0.00184 -0.00046 42 4ZZ 0.00210 -0.00487 0.00714 0.00013 0.00019 43 4XY -0.00029 0.00050 0.00016 0.01007 0.00009 44 4XZ -0.00005 0.00010 -0.00003 -0.00021 0.01160 45 4YZ 0.00015 -0.00033 -0.00035 0.00045 -0.00050 46 4 C 1S -0.00361 0.00785 -0.00637 -0.01226 0.00178 47 2S 0.00811 -0.01656 0.01846 0.02913 -0.00606 48 2PX 0.01225 -0.02655 0.01538 0.02967 -0.00242 49 2PY 0.00503 -0.01543 0.04159 0.00552 -0.00278 50 2PZ -0.00097 0.00572 -0.00047 -0.01072 -0.00022 51 3S 0.00945 -0.02462 0.01662 0.05844 0.00235 52 3PX 0.00622 -0.01552 0.00403 0.00904 0.00695 53 3PY 0.00822 -0.01898 0.03841 0.02816 -0.00982 54 3PZ -0.00181 0.00591 -0.00361 -0.01844 -0.00389 55 4XX -0.00055 0.00139 -0.00354 -0.00090 0.00090 56 4YY -0.00063 0.00093 0.00115 -0.00296 -0.00004 57 4ZZ 0.00030 -0.00035 0.00016 0.00204 -0.00042 58 4XY -0.00160 0.00325 -0.01023 -0.00206 0.00044 59 4XZ -0.00074 0.00150 -0.00011 -0.00168 0.00079 60 4YZ 0.00000 0.00003 -0.00025 0.00008 -0.00041 61 5 H 1S 0.00970 -0.02359 -0.01118 0.02927 -0.02791 62 2S 0.01337 -0.02839 -0.01314 0.06075 -0.05346 63 6 H 1S 0.00939 -0.02045 -0.01942 0.02976 0.00956 64 2S 0.00964 -0.01944 -0.03282 0.05233 0.01741 65 7 H 1S -0.05325 0.10249 0.08946 0.07576 -0.23921 66 2S -0.00644 0.02222 0.07740 0.07056 -0.21750 67 8 H 1S -0.05355 0.10404 0.09685 0.15990 0.18935 68 2S -0.00643 0.02264 0.08174 0.14918 0.16725 69 9 H 1S 0.00858 -0.02052 0.02681 -0.00863 -0.01896 70 2S 0.01154 -0.02396 0.04837 -0.00488 -0.03658 71 10 H 1S 0.00771 -0.01922 0.02840 -0.00750 0.02233 72 2S 0.01009 -0.02141 0.05381 -0.00411 0.03768 73 11 H 1S -0.00652 0.01381 -0.02596 -0.00523 0.00095 74 2S -0.00903 0.01889 -0.03962 -0.02220 0.00445 75 12 H 1S 0.00227 -0.00144 -0.00216 0.00735 -0.00116 76 2S 0.00322 -0.00406 -0.00412 0.01155 0.00114 77 13 N 1S -0.00109 0.00220 -0.01001 -0.00282 -0.00213 78 2S 0.00266 -0.00586 0.02244 0.01278 0.00468 79 2PX -0.00062 0.00075 -0.01741 0.02538 0.00442 80 2PY 0.02714 -0.05494 0.01604 0.08517 -0.00794 81 2PZ -0.00501 0.00880 0.01306 -0.01180 -0.00432 82 3S 0.00035 -0.00030 0.06597 -0.00241 0.01335 83 3PX -0.00123 0.00113 -0.00774 0.01897 0.01648 84 3PY 0.02443 -0.04878 0.01301 0.08429 -0.01000 85 3PZ -0.00519 0.00917 0.01762 -0.01428 -0.00649 86 4XX 0.00010 -0.00050 -0.00123 0.00347 -0.00009 87 4YY -0.00004 -0.00005 -0.00017 -0.00286 -0.00031 88 4ZZ 0.00011 -0.00049 -0.00017 0.00227 -0.00038 89 4XY -0.00105 0.00197 -0.00044 -0.00551 0.00124 90 4XZ 0.00011 -0.00033 -0.00015 0.00042 -0.00076 91 4YZ -0.00061 0.00103 0.00112 -0.00240 0.00095 92 14 H 1S 0.00223 -0.00393 -0.00274 0.00655 0.00137 93 2S 0.00165 -0.00294 -0.00772 0.00429 -0.01052 21 22 23 24 25 21 3S 0.33091 22 3PX 0.01276 0.08999 23 3PY -0.03229 -0.00732 0.09194 24 3PZ 0.01025 0.00141 -0.00178 0.08744 25 4XX -0.00354 -0.00621 0.00033 0.00050 0.00118 26 4YY -0.00312 0.00293 -0.00355 0.00373 -0.00028 27 4ZZ 0.00093 0.00470 0.00546 -0.00469 -0.00032 28 4XY 0.00275 0.00160 0.00498 0.00051 -0.00017 29 4XZ -0.00076 -0.00033 0.00080 0.00701 0.00004 30 4YZ 0.00046 0.00059 0.00409 0.00750 0.00004 31 3 C 1S -0.00105 0.01204 0.00388 -0.00172 -0.00707 32 2S 0.02226 -0.03653 -0.00886 0.00333 0.01223 33 2PX 0.12622 -0.15279 0.01325 -0.00086 0.00812 34 2PY -0.03177 -0.03139 0.01152 -0.00439 -0.00078 35 2PZ 0.00578 0.00436 0.00063 -0.00661 0.00009 36 3S 0.04609 -0.02419 -0.02935 0.00860 0.01346 37 3PX 0.02418 -0.07815 0.01971 -0.00445 0.00418 38 3PY -0.02935 -0.01971 0.00809 -0.00288 -0.00022 39 3PZ 0.00862 0.00444 -0.00288 -0.00555 0.00022 40 4XX 0.01346 -0.00418 -0.00022 0.00022 -0.00008 41 4YY -0.00584 0.00387 0.00113 -0.00055 -0.00021 42 4ZZ -0.00584 0.00295 -0.00025 0.00021 -0.00010 43 4XY 0.00136 0.00013 0.00474 0.00025 -0.00002 44 4XZ 0.00058 0.00002 -0.00017 0.00560 0.00004 45 4YZ -0.00039 -0.00057 0.00024 -0.00056 0.00002 46 4 C 1S 0.01091 -0.00456 -0.00605 0.00147 -0.00055 47 2S -0.03206 0.01370 0.01774 -0.00564 0.00096 48 2PX -0.06989 0.02186 0.01250 -0.01323 0.00245 49 2PY -0.00692 0.04303 0.00125 0.00375 0.00244 50 2PZ -0.01867 0.00200 -0.00123 0.00090 -0.00080 51 3S -0.04100 0.01184 0.03116 -0.00288 0.00136 52 3PX -0.02808 0.00963 0.00184 -0.00170 0.00163 53 3PY -0.02894 0.02223 0.01570 -0.00461 -0.00049 54 3PZ 0.00162 0.00170 -0.00760 -0.00002 -0.00027 55 4XX 0.00103 -0.00309 0.00066 0.00028 -0.00026 56 4YY 0.00543 0.00346 -0.00320 0.00044 0.00050 57 4ZZ -0.00325 -0.00143 0.00146 -0.00011 -0.00019 58 4XY 0.00306 -0.00552 -0.00018 0.00053 0.00025 59 4XZ 0.00573 0.00025 -0.00101 0.00093 -0.00004 60 4YZ -0.00010 -0.00083 -0.00007 -0.00053 -0.00008 61 5 H 1S -0.04803 -0.02133 0.02065 -0.01941 -0.00018 62 2S -0.05639 -0.02210 0.03223 -0.03106 -0.00012 63 6 H 1S -0.04417 -0.00853 0.02031 0.00339 0.00424 64 2S -0.03172 -0.00901 0.02505 0.00692 0.00495 65 7 H 1S 0.08711 0.04184 0.03319 -0.11140 -0.00539 66 2S 0.00390 0.03281 0.03262 -0.10284 -0.00398 67 8 H 1S 0.08303 0.04390 0.07602 0.08628 -0.00432 68 2S -0.00645 0.03278 0.07382 0.07489 -0.00291 69 9 H 1S -0.03465 0.01395 -0.00624 -0.01227 0.00181 70 2S -0.04445 0.01493 -0.00028 -0.02180 -0.00157 71 10 H 1S -0.02971 0.01546 -0.00792 0.01432 0.00215 72 2S -0.03586 0.02057 -0.00304 0.01984 -0.00104 73 11 H 1S 0.03651 -0.02403 0.00089 0.00437 -0.00102 74 2S 0.04593 -0.02878 -0.00753 0.00635 -0.00088 75 12 H 1S -0.02855 -0.00564 0.00903 -0.00083 -0.00077 76 2S -0.03751 -0.01235 0.01093 -0.00049 -0.00113 77 13 N 1S -0.01212 -0.01139 0.00106 -0.00384 0.00014 78 2S 0.02460 0.02451 0.00054 0.00802 -0.00034 79 2PX 0.00415 -0.01601 0.03112 0.01404 -0.00262 80 2PY -0.18740 -0.03381 0.07593 -0.02157 -0.00529 81 2PZ 0.05748 0.03134 -0.00669 -0.00021 0.00056 82 3S 0.06122 0.05746 -0.01564 0.01603 -0.00097 83 3PX 0.00340 -0.00693 0.01786 0.01378 -0.00124 84 3PY -0.15707 -0.03060 0.06636 -0.01865 -0.00411 85 3PZ 0.04508 0.02503 -0.01046 -0.00031 0.00032 86 4XX 0.00037 -0.00065 0.00192 0.00005 0.00015 87 4YY -0.00562 -0.00132 0.00044 -0.00104 -0.00022 88 4ZZ -0.00078 -0.00087 0.00017 0.00005 0.00003 89 4XY 0.00217 -0.00112 -0.00136 0.00124 -0.00030 90 4XZ 0.00005 -0.00043 0.00009 -0.00057 -0.00001 91 4YZ 0.00480 0.00222 -0.00171 0.00077 0.00005 92 14 H 1S -0.01754 -0.01034 -0.00032 0.00211 -0.00016 93 2S -0.02139 -0.01391 0.00096 -0.00539 -0.00011 26 27 28 29 30 26 4YY 0.00099 27 4ZZ -0.00018 0.00116 28 4XY -0.00025 0.00039 0.00080 29 4XZ 0.00028 -0.00031 0.00006 0.00090 30 4YZ 0.00018 -0.00021 0.00028 0.00060 0.00110 31 3 C 1S 0.00209 0.00210 0.00029 0.00005 0.00015 32 2S -0.00497 -0.00487 -0.00050 -0.00010 -0.00033 33 2PX -0.00769 -0.00714 0.00016 -0.00003 0.00035 34 2PY 0.00184 0.00013 -0.01007 0.00021 0.00045 35 2PZ -0.00046 0.00019 -0.00009 -0.01160 -0.00050 36 3S -0.00584 -0.00584 -0.00136 -0.00058 -0.00039 37 3PX -0.00387 -0.00295 0.00013 0.00002 0.00057 38 3PY 0.00113 -0.00025 -0.00474 0.00017 0.00023 39 3PZ -0.00055 0.00021 -0.00025 -0.00560 -0.00056 40 4XX -0.00021 -0.00010 0.00002 -0.00004 0.00002 41 4YY 0.00016 0.00023 0.00031 -0.00024 0.00003 42 4ZZ 0.00023 0.00017 -0.00037 0.00031 -0.00002 43 4XY -0.00031 0.00037 0.00047 0.00008 0.00021 44 4XZ 0.00024 -0.00031 0.00008 0.00084 0.00048 45 4YZ 0.00003 -0.00002 -0.00021 -0.00048 0.00001 46 4 C 1S 0.00038 -0.00034 -0.00148 0.00023 -0.00028 47 2S -0.00071 0.00095 0.00326 -0.00071 0.00071 48 2PX -0.00094 -0.00030 0.00387 -0.00057 0.00042 49 2PY -0.00145 0.00115 0.00881 -0.00176 -0.00040 50 2PZ 0.00005 0.00088 -0.00197 0.00051 -0.00082 51 3S -0.00142 0.00145 0.00353 -0.00022 0.00182 52 3PX -0.00067 -0.00039 0.00113 0.00017 0.00010 53 3PY -0.00019 0.00206 0.00473 -0.00102 -0.00020 54 3PZ 0.00010 0.00003 -0.00103 0.00001 -0.00072 55 4XX 0.00033 -0.00020 -0.00001 -0.00001 0.00010 56 4YY -0.00031 -0.00006 -0.00002 -0.00018 -0.00013 57 4ZZ 0.00001 0.00019 -0.00019 0.00023 -0.00001 58 4XY -0.00013 -0.00031 0.00012 -0.00001 -0.00001 59 4XZ 0.00002 -0.00002 -0.00007 -0.00007 -0.00003 60 4YZ -0.00001 0.00003 -0.00017 -0.00027 -0.00004 61 5 H 1S -0.00045 0.00331 -0.00082 0.00046 -0.00751 62 2S -0.00263 0.00471 0.00067 -0.00054 -0.00654 63 6 H 1S 0.00132 -0.00238 -0.00420 0.00024 0.00425 64 2S -0.00109 -0.00185 -0.00204 0.00034 0.00491 65 7 H 1S -0.00595 0.01155 0.00349 -0.00928 -0.00786 66 2S -0.00476 0.01019 0.00247 -0.00865 -0.00808 67 8 H 1S 0.00122 0.00335 0.00718 0.00783 0.01204 68 2S 0.00200 0.00234 0.00592 0.00764 0.01089 69 9 H 1S 0.00073 0.00022 -0.00450 -0.00604 -0.00114 70 2S 0.00176 0.00159 -0.00365 -0.00596 -0.00160 71 10 H 1S 0.00124 -0.00080 -0.00221 0.00765 0.00086 72 2S 0.00266 0.00006 -0.00165 0.00772 0.00153 73 11 H 1S 0.00064 -0.00058 -0.00164 -0.00018 0.00038 74 2S 0.00092 -0.00141 -0.00210 -0.00043 -0.00016 75 12 H 1S 0.00010 0.00091 -0.00112 0.00117 -0.00010 76 2S 0.00036 0.00097 -0.00147 0.00217 -0.00023 77 13 N 1S -0.00068 -0.00045 -0.00026 0.00012 -0.00021 78 2S 0.00098 0.00107 0.00060 -0.00027 0.00057 79 2PX 0.00386 0.00028 0.00389 0.00012 0.00200 80 2PY 0.00687 0.00020 0.00478 0.00049 0.00354 81 2PZ 0.00082 -0.00087 0.00058 -0.00167 -0.00018 82 3S 0.00081 0.00180 0.00092 -0.00061 0.00101 83 3PX 0.00186 0.00001 0.00238 0.00099 0.00187 84 3PY 0.00452 0.00114 0.00327 0.00070 0.00270 85 3PZ 0.00015 -0.00026 0.00006 -0.00102 -0.00016 86 4XX 0.00001 0.00000 -0.00025 -0.00002 0.00016 87 4YY 0.00039 -0.00026 0.00030 -0.00003 0.00005 88 4ZZ -0.00032 0.00031 -0.00013 0.00013 -0.00023 89 4XY 0.00050 -0.00020 -0.00016 0.00005 0.00000 90 4XZ -0.00005 0.00009 0.00001 -0.00002 -0.00024 91 4YZ -0.00003 0.00001 -0.00003 -0.00004 -0.00017 92 14 H 1S -0.00095 0.00124 -0.00049 0.00100 -0.00067 93 2S -0.00128 0.00132 -0.00059 0.00084 -0.00179 31 32 33 34 35 31 3 C 1S 2.05160 32 2S -0.05466 0.30648 33 2PX 0.00187 -0.00045 0.37779 34 2PY 0.00052 -0.00191 -0.01053 0.39228 35 2PZ -0.00020 0.00136 0.00104 0.00262 0.40464 36 3S -0.19074 0.29173 0.00489 -0.04728 0.00828 37 3PX 0.00097 -0.00553 0.17666 0.00398 -0.00024 38 3PY 0.00409 -0.00210 -0.00055 0.18571 0.00308 39 3PZ -0.00080 0.00211 0.00038 -0.00404 0.18681 40 4XX -0.01565 -0.00539 0.01529 0.00157 0.00096 41 4YY -0.01640 -0.00375 -0.00775 -0.00928 0.00807 42 4ZZ -0.01834 0.00083 -0.01087 0.01227 -0.00989 43 4XY 0.00186 -0.00374 0.00270 -0.01033 -0.00131 44 4XZ -0.00028 0.00053 0.00001 -0.00157 -0.01494 45 4YZ -0.00048 0.00128 -0.00111 0.00841 0.01613 46 4 C 1S 0.00976 -0.01924 0.01409 0.06028 -0.01026 47 2S -0.01808 0.02937 -0.02987 -0.12418 0.02239 48 2PX -0.01669 0.03385 -0.00246 -0.06932 0.00802 49 2PY -0.05936 0.11705 -0.09207 -0.28744 0.05626 50 2PZ 0.01230 -0.02707 0.01544 0.05612 -0.00944 51 3S 0.00431 0.01240 -0.01717 -0.12983 0.01820 52 3PX -0.00694 0.01852 -0.00139 -0.03142 -0.00069 53 3PY -0.00859 0.02601 -0.05378 -0.11397 0.03034 54 3PZ 0.00234 -0.00806 0.00774 0.02088 -0.00586 55 4XX 0.00216 -0.00499 0.00475 0.00790 0.00020 56 4YY -0.00688 0.01194 -0.00516 -0.00678 0.00456 57 4ZZ 0.00217 -0.00509 0.00144 0.00696 -0.00588 58 4XY -0.00217 0.00404 0.00842 -0.00663 0.00173 59 4XZ 0.00007 -0.00009 -0.00074 -0.00082 0.00221 60 4YZ 0.00169 -0.00303 0.00159 0.00503 0.00978 61 5 H 1S 0.00227 -0.00144 0.00217 0.00735 -0.00116 62 2S 0.00322 -0.00405 0.00413 0.01155 0.00113 63 6 H 1S -0.00651 0.01381 0.02596 -0.00523 0.00095 64 2S -0.00903 0.01888 0.03961 -0.02219 0.00445 65 7 H 1S 0.00771 -0.01922 -0.02840 -0.00751 0.02233 66 2S 0.01009 -0.02141 -0.05381 -0.00411 0.03767 67 8 H 1S 0.00858 -0.02052 -0.02680 -0.00863 -0.01897 68 2S 0.01154 -0.02396 -0.04836 -0.00488 -0.03659 69 9 H 1S -0.05355 0.10404 -0.09688 0.15994 0.18931 70 2S -0.00643 0.02264 -0.08177 0.14921 0.16721 71 10 H 1S -0.05325 0.10249 -0.08943 0.07572 -0.23923 72 2S -0.00644 0.02222 -0.07737 0.07053 -0.21753 73 11 H 1S 0.00939 -0.02045 0.01942 0.02976 0.00955 74 2S 0.00964 -0.01944 0.03282 0.05233 0.01740 75 12 H 1S 0.00970 -0.02359 0.01118 0.02927 -0.02791 76 2S 0.01337 -0.02839 0.01314 0.06075 -0.05347 77 13 N 1S -0.00109 0.00220 0.01001 -0.00282 -0.00213 78 2S 0.00266 -0.00586 -0.02244 0.01278 0.00468 79 2PX 0.00062 -0.00075 -0.01741 -0.02538 -0.00443 80 2PY 0.02714 -0.05494 -0.01604 0.08517 -0.00795 81 2PZ -0.00501 0.00880 -0.01306 -0.01180 -0.00432 82 3S 0.00035 -0.00030 -0.06597 -0.00241 0.01336 83 3PX 0.00123 -0.00113 -0.00774 -0.01897 -0.01648 84 3PY 0.02444 -0.04878 -0.01301 0.08429 -0.01001 85 3PZ -0.00519 0.00918 -0.01762 -0.01428 -0.00649 86 4XX 0.00010 -0.00050 0.00123 0.00347 -0.00009 87 4YY -0.00004 -0.00005 0.00017 -0.00286 -0.00031 88 4ZZ 0.00011 -0.00049 0.00017 0.00227 -0.00038 89 4XY 0.00105 -0.00197 -0.00044 0.00551 -0.00124 90 4XZ -0.00011 0.00033 -0.00015 -0.00042 0.00076 91 4YZ -0.00061 0.00103 -0.00112 -0.00240 0.00095 92 14 H 1S 0.00223 -0.00393 0.00274 0.00655 0.00137 93 2S 0.00165 -0.00294 0.00772 0.00429 -0.01052 36 37 38 39 40 36 3S 0.33090 37 3PX -0.01276 0.08999 38 3PY -0.03228 0.00732 0.09193 39 3PZ 0.01026 -0.00142 -0.00179 0.08744 40 4XX -0.00354 0.00621 0.00033 0.00050 0.00118 41 4YY -0.00312 -0.00293 -0.00355 0.00373 -0.00028 42 4ZZ 0.00093 -0.00470 0.00546 -0.00470 -0.00032 43 4XY -0.00275 0.00160 -0.00499 -0.00051 0.00017 44 4XZ 0.00076 -0.00032 -0.00080 -0.00701 -0.00004 45 4YZ 0.00046 -0.00060 0.00409 0.00750 0.00004 46 4 C 1S 0.01264 -0.00092 0.01133 -0.00305 0.00126 47 2S -0.00357 0.00131 -0.03571 0.00925 -0.00340 48 2PX 0.04076 0.00555 -0.02132 0.00715 -0.00668 49 2PY 0.14749 -0.05167 -0.14799 0.02676 -0.00620 50 2PZ -0.02667 0.01783 0.02232 -0.01194 0.00003 51 3S -0.01436 0.00933 -0.03910 0.00758 -0.00324 52 3PX 0.02775 0.00087 -0.01113 0.00190 -0.00291 53 3PY 0.02314 -0.02314 -0.05509 0.01269 -0.00351 54 3PZ -0.00242 0.00542 0.00624 -0.00583 0.00032 55 4XX -0.00794 0.00191 0.00449 -0.00031 0.00039 56 4YY 0.01806 -0.00459 -0.00473 0.00312 -0.00028 57 4ZZ -0.00785 0.00239 0.00333 -0.00338 0.00011 58 4XY 0.00225 0.00425 -0.00316 0.00030 0.00042 59 4XZ 0.00161 -0.00172 -0.00097 0.00115 0.00030 60 4YZ -0.00397 0.00103 0.00283 0.00472 0.00014 61 5 H 1S -0.02855 0.00564 0.00904 -0.00083 -0.00077 62 2S -0.03751 0.01237 0.01093 -0.00049 -0.00113 63 6 H 1S 0.03650 0.02403 0.00089 0.00438 -0.00102 64 2S 0.04592 0.02877 -0.00753 0.00636 -0.00088 65 7 H 1S -0.02971 -0.01546 -0.00792 0.01432 0.00215 66 2S -0.03586 -0.02057 -0.00304 0.01984 -0.00104 67 8 H 1S -0.03465 -0.01395 -0.00624 -0.01227 0.00181 68 2S -0.04444 -0.01493 -0.00029 -0.02181 -0.00157 69 9 H 1S 0.08303 -0.04392 0.07604 0.08626 -0.00432 70 2S -0.00646 -0.03279 0.07383 0.07487 -0.00291 71 10 H 1S 0.08712 -0.04182 0.03316 -0.11141 -0.00540 72 2S 0.00390 -0.03279 0.03260 -0.10285 -0.00398 73 11 H 1S -0.04417 0.00853 0.02031 0.00338 0.00424 74 2S -0.03173 0.00902 0.02505 0.00691 0.00495 75 12 H 1S -0.04803 0.02133 0.02065 -0.01941 -0.00019 76 2S -0.05639 0.02210 0.03222 -0.03107 -0.00012 77 13 N 1S -0.01212 0.01139 0.00106 -0.00385 0.00014 78 2S 0.02459 -0.02451 0.00055 0.00802 -0.00034 79 2PX -0.00415 -0.01602 -0.03113 -0.01404 0.00262 80 2PY -0.18739 0.03382 0.07591 -0.02160 -0.00529 81 2PZ 0.05748 -0.03135 -0.00668 -0.00021 0.00056 82 3S 0.06121 -0.05747 -0.01563 0.01605 -0.00097 83 3PX -0.00340 -0.00694 -0.01786 -0.01378 0.00124 84 3PY -0.15706 0.03061 0.06635 -0.01867 -0.00411 85 3PZ 0.04508 -0.02504 -0.01045 -0.00031 0.00032 86 4XX 0.00037 0.00065 0.00192 0.00005 0.00015 87 4YY -0.00562 0.00132 0.00044 -0.00104 -0.00022 88 4ZZ -0.00078 0.00087 0.00017 0.00005 0.00003 89 4XY -0.00217 -0.00112 0.00136 -0.00124 0.00030 90 4XZ -0.00005 -0.00043 -0.00009 0.00057 0.00001 91 4YZ 0.00480 -0.00222 -0.00171 0.00077 0.00005 92 14 H 1S -0.01754 0.01035 -0.00031 0.00211 -0.00016 93 2S -0.02139 0.01392 0.00097 -0.00539 -0.00011 41 42 43 44 45 41 4YY 0.00099 42 4ZZ -0.00018 0.00116 43 4XY 0.00025 -0.00039 0.00080 44 4XZ -0.00028 0.00031 0.00006 0.00090 45 4YZ 0.00018 -0.00021 -0.00028 -0.00060 0.00110 46 4 C 1S -0.00575 0.00172 -0.00300 0.00049 0.00162 47 2S 0.01009 -0.00425 0.00583 -0.00102 -0.00307 48 2PX 0.00449 -0.00114 -0.00518 0.00031 -0.00171 49 2PY 0.00598 -0.00626 0.00574 -0.00118 -0.00389 50 2PZ -0.00417 0.00553 -0.00194 -0.00145 -0.00970 51 3S 0.00962 -0.00470 0.00686 -0.00057 -0.00327 52 3PX 0.00144 -0.00026 -0.00204 0.00055 -0.00097 53 3PY 0.00401 -0.00252 0.00270 -0.00115 -0.00123 54 3PZ -0.00224 0.00245 -0.00102 -0.00064 -0.00466 55 4XX -0.00002 -0.00016 -0.00018 0.00006 0.00053 56 4YY -0.00005 -0.00003 -0.00013 -0.00006 0.00021 57 4ZZ -0.00036 0.00051 0.00007 0.00004 -0.00065 58 4XY -0.00012 -0.00051 0.00040 -0.00007 -0.00006 59 4XZ -0.00003 -0.00019 0.00031 0.00000 0.00028 60 4YZ 0.00019 -0.00022 -0.00011 -0.00038 0.00069 61 5 H 1S 0.00010 0.00091 0.00112 -0.00117 -0.00010 62 2S 0.00036 0.00097 0.00147 -0.00217 -0.00023 63 6 H 1S 0.00064 -0.00058 0.00164 0.00019 0.00038 64 2S 0.00092 -0.00141 0.00210 0.00044 -0.00016 65 7 H 1S 0.00124 -0.00080 0.00221 -0.00765 0.00085 66 2S 0.00267 0.00005 0.00165 -0.00772 0.00153 67 8 H 1S 0.00072 0.00022 0.00450 0.00604 -0.00114 68 2S 0.00176 0.00159 0.00365 0.00596 -0.00160 69 9 H 1S 0.00122 0.00335 -0.00719 -0.00783 0.01204 70 2S 0.00201 0.00234 -0.00592 -0.00764 0.01089 71 10 H 1S -0.00596 0.01156 -0.00349 0.00928 -0.00785 72 2S -0.00476 0.01020 -0.00247 0.00865 -0.00807 73 11 H 1S 0.00132 -0.00239 0.00421 -0.00024 0.00424 74 2S -0.00109 -0.00185 0.00204 -0.00034 0.00490 75 12 H 1S -0.00045 0.00331 0.00082 -0.00046 -0.00751 76 2S -0.00263 0.00471 -0.00067 0.00054 -0.00654 77 13 N 1S -0.00068 -0.00045 0.00026 -0.00012 -0.00021 78 2S 0.00098 0.00107 -0.00060 0.00027 0.00057 79 2PX -0.00386 -0.00028 0.00389 0.00012 -0.00200 80 2PY 0.00687 0.00020 -0.00478 -0.00049 0.00354 81 2PZ 0.00082 -0.00087 -0.00058 0.00167 -0.00018 82 3S 0.00081 0.00180 -0.00092 0.00061 0.00101 83 3PX -0.00186 0.00000 0.00238 0.00099 -0.00187 84 3PY 0.00453 0.00114 -0.00327 -0.00070 0.00271 85 3PZ 0.00015 -0.00026 -0.00006 0.00102 -0.00016 86 4XX 0.00001 0.00000 0.00025 0.00002 0.00016 87 4YY 0.00039 -0.00026 -0.00030 0.00003 0.00005 88 4ZZ -0.00032 0.00031 0.00013 -0.00013 -0.00023 89 4XY -0.00050 0.00020 -0.00016 0.00005 0.00000 90 4XZ 0.00005 -0.00009 0.00001 -0.00002 0.00024 91 4YZ -0.00003 0.00001 0.00003 0.00004 -0.00017 92 14 H 1S -0.00095 0.00124 0.00049 -0.00100 -0.00067 93 2S -0.00128 0.00132 0.00059 -0.00084 -0.00179 46 47 48 49 50 46 4 C 1S 2.05122 47 2S -0.05644 0.31355 48 2PX 0.00592 -0.00920 0.38243 49 2PY -0.00286 0.00838 0.02679 0.37376 50 2PZ -0.00250 0.00450 0.01519 -0.00766 0.41380 51 3S -0.18051 0.28051 0.00029 0.01328 0.00429 52 3PX 0.00196 -0.01098 0.15602 0.01451 0.00797 53 3PY -0.01196 0.02089 0.02405 0.14567 -0.00543 54 3PZ 0.00034 -0.00182 0.00069 0.00174 0.19124 55 4XX -0.01709 -0.00197 -0.00278 -0.01160 -0.01346 56 4YY -0.01421 -0.00830 0.00715 0.01208 -0.00644 57 4ZZ -0.01785 0.00004 -0.00822 -0.00389 0.02271 58 4XY -0.00137 0.00270 -0.01619 0.00941 -0.00024 59 4XZ -0.00054 0.00145 -0.01517 0.00024 -0.00889 60 4YZ -0.00015 0.00044 -0.00027 -0.00652 -0.00788 61 5 H 1S 0.00111 -0.00429 -0.00495 0.00539 -0.00911 62 2S -0.00129 0.00050 -0.00062 0.00837 0.00727 63 6 H 1S -0.00944 0.02128 0.03204 -0.01455 -0.00526 64 2S -0.01222 0.02919 0.05915 -0.01068 -0.00054 65 7 H 1S -0.00290 0.00917 0.00275 0.01818 -0.00248 66 2S -0.00537 0.01312 0.01144 0.02613 -0.00161 67 8 H 1S -0.00438 0.01076 0.00840 0.01328 -0.00401 68 2S -0.00759 0.01693 0.02550 0.01364 -0.00352 69 9 H 1S 0.00881 -0.02122 -0.00404 -0.02987 -0.01213 70 2S 0.00992 -0.02088 -0.00728 -0.05902 -0.01658 71 10 H 1S 0.00778 -0.02071 0.00157 -0.02655 0.02595 72 2S 0.00831 -0.01885 0.00052 -0.05115 0.05497 73 11 H 1S -0.05488 0.10730 -0.21801 -0.07825 -0.13881 74 2S -0.00949 0.02665 -0.18960 -0.06969 -0.12322 75 12 H 1S -0.05440 0.10770 -0.03331 -0.04000 0.26353 76 2S -0.00963 0.03104 -0.02148 -0.04283 0.22534 77 13 N 1S 0.00696 -0.01048 -0.04035 0.02681 0.01418 78 2S -0.01227 0.01643 0.08695 -0.06175 -0.02947 79 2PX 0.05235 -0.10400 -0.20826 0.16193 0.07646 80 2PY -0.04050 0.08174 0.15336 -0.08683 -0.05717 81 2PZ -0.01720 0.03448 0.06671 -0.05548 -0.01965 82 3S 0.00971 -0.01570 0.09919 -0.03977 -0.04699 83 3PX 0.01713 -0.04077 -0.10264 0.07858 0.04248 84 3PY -0.02276 0.04893 0.09487 -0.06862 -0.02988 85 3PZ -0.00463 0.01032 0.02494 -0.01960 -0.02083 86 4XX -0.00321 0.00501 -0.00738 -0.00649 -0.00334 87 4YY -0.00275 0.00466 0.00839 0.00202 -0.00357 88 4ZZ 0.00237 -0.00514 -0.00620 0.00324 0.00981 89 4XY 0.00588 -0.01123 -0.01251 0.00314 0.00531 90 4XZ 0.00100 -0.00175 0.00039 -0.00012 -0.00922 91 4YZ -0.00107 0.00143 0.00226 -0.00034 0.00444 92 14 H 1S 0.00969 -0.02241 -0.02460 0.02391 0.02978 93 2S 0.00823 -0.01556 -0.03686 0.02868 0.05717 51 52 53 54 55 51 3S 0.27649 52 3PX -0.00091 0.06767 53 3PY 0.02063 0.00753 0.06710 54 3PZ -0.00511 0.00069 -0.00305 0.09079 55 4XX -0.00224 -0.00234 -0.00362 -0.00587 0.00172 56 4YY -0.00663 0.00417 0.00232 -0.00212 -0.00048 57 4ZZ 0.00122 -0.00356 -0.00083 0.00990 -0.00059 58 4XY 0.00313 -0.00656 0.00318 -0.00017 -0.00012 59 4XZ 0.00177 -0.00558 -0.00123 -0.00346 0.00040 60 4YZ -0.00030 -0.00058 -0.00183 -0.00398 0.00040 61 5 H 1S -0.00224 0.00385 0.01508 -0.01154 -0.00101 62 2S 0.00108 0.00183 0.02105 -0.00542 -0.00224 63 6 H 1S 0.04737 0.01841 -0.01622 -0.00832 -0.00322 64 2S 0.05449 0.03028 -0.01443 -0.00529 -0.00389 65 7 H 1S 0.00562 -0.00606 0.01913 -0.00109 -0.00115 66 2S 0.00994 -0.00153 0.02734 -0.00259 -0.00136 67 8 H 1S 0.02291 0.00264 0.01305 -0.00837 -0.00005 68 2S 0.03000 0.00893 0.01870 -0.00987 0.00010 69 9 H 1S -0.03594 -0.00388 -0.01001 -0.00693 0.00116 70 2S -0.03151 -0.00842 -0.01246 -0.01136 0.00334 71 10 H 1S -0.02838 0.00468 -0.01945 0.01336 -0.00218 72 2S -0.02271 0.00207 -0.02156 0.02435 -0.00155 73 11 H 1S 0.09192 -0.09361 -0.03047 -0.06242 0.00889 74 2S 0.01574 -0.08042 -0.03219 -0.05274 0.00913 75 12 H 1S 0.09711 -0.01667 -0.00881 0.11847 -0.00772 76 2S 0.02521 -0.01197 -0.00890 0.09906 -0.00662 77 13 N 1S 0.01617 -0.00707 0.00955 -0.00141 -0.00336 78 2S -0.03784 0.01570 -0.02100 0.00275 0.00737 79 2PX -0.11199 -0.09707 0.06250 0.04917 0.00407 80 2PY 0.07378 0.03532 0.02544 -0.04594 0.01502 81 2PZ 0.05351 0.04225 -0.04427 0.00446 0.00719 82 3S -0.07506 0.02248 -0.02113 0.00132 0.00650 83 3PX -0.04444 -0.04771 0.03037 0.02622 0.00175 84 3PY 0.04469 0.01759 0.02148 -0.03186 0.00969 85 3PZ 0.01959 0.01906 -0.02354 -0.00070 0.00303 86 4XX 0.00662 -0.00230 -0.00350 -0.00159 0.00026 87 4YY 0.00570 0.00297 0.00271 -0.00249 0.00057 88 4ZZ -0.00661 -0.00285 0.00176 0.00412 -0.00098 89 4XY -0.01186 -0.00572 0.00059 0.00333 0.00042 90 4XZ -0.00163 0.00042 0.00023 -0.00442 0.00025 91 4YZ 0.00096 0.00159 -0.00150 0.00303 -0.00005 92 14 H 1S -0.04921 -0.02232 0.02074 0.01112 -0.00430 93 2S -0.02336 -0.01855 0.01947 0.02064 -0.00584 56 57 58 59 60 56 4YY 0.00202 57 4ZZ -0.00088 0.00208 58 4XY -0.00048 0.00047 0.00167 59 4XZ 0.00016 -0.00051 0.00054 0.00118 60 4YZ -0.00007 -0.00033 -0.00018 0.00001 0.00069 61 5 H 1S -0.00130 0.00176 0.00112 -0.00001 0.00131 62 2S -0.00262 0.00404 0.00158 -0.00218 0.00170 63 6 H 1S 0.00124 -0.00021 -0.00062 -0.00134 0.00005 64 2S 0.00248 -0.00115 -0.00187 -0.00193 -0.00009 65 7 H 1S 0.00057 0.00003 -0.00166 -0.00003 0.00063 66 2S -0.00015 0.00047 -0.00173 -0.00089 0.00117 67 8 H 1S -0.00114 0.00060 -0.00167 -0.00011 -0.00090 68 2S -0.00295 0.00145 -0.00178 -0.00178 -0.00118 69 9 H 1S 0.00478 -0.00305 -0.00277 0.00072 0.00559 70 2S -0.00019 -0.00147 -0.00273 -0.00001 0.00618 71 10 H 1S 0.00128 0.00370 -0.00313 -0.00199 -0.00669 72 2S -0.00281 0.00631 -0.00351 -0.00306 -0.00560 73 11 H 1S -0.00721 -0.00242 0.00866 0.01184 0.00405 74 2S -0.00448 -0.00338 0.00715 0.01081 0.00342 75 12 H 1S -0.01011 0.01747 0.00230 -0.00504 -0.00429 76 2S -0.00922 0.01667 0.00177 -0.00657 -0.00347 77 13 N 1S -0.00278 0.00313 0.00687 0.00154 -0.00171 78 2S 0.00626 -0.00694 -0.01512 -0.00319 0.00362 79 2PX -0.00392 0.00611 0.01359 0.00723 -0.00726 80 2PY -0.02181 0.00106 -0.00032 -0.01096 0.00306 81 2PZ 0.00646 -0.01445 -0.00879 0.01094 -0.00596 82 3S 0.01278 -0.01090 -0.01936 -0.00173 0.00343 83 3PX -0.00236 0.00352 0.00673 0.00343 -0.00402 84 3PY -0.01792 0.00408 0.00111 -0.00961 0.00304 85 3PZ 0.00539 -0.00841 -0.00499 0.00655 -0.00319 86 4XX -0.00015 -0.00022 0.00013 0.00072 -0.00003 87 4YY -0.00087 -0.00024 0.00040 -0.00026 -0.00016 88 4ZZ 0.00006 0.00128 0.00025 -0.00064 0.00024 89 4XY -0.00029 0.00042 0.00061 0.00038 -0.00032 90 4XZ 0.00021 -0.00050 -0.00005 0.00019 0.00023 91 4YZ 0.00061 -0.00038 -0.00055 0.00037 -0.00025 92 14 H 1S -0.00092 0.00813 0.00106 -0.00738 0.00405 93 2S -0.00258 0.00913 0.00399 -0.00505 0.00139 61 62 63 64 65 61 5 H 1S 0.21693 62 2S 0.17222 0.15812 63 6 H 1S -0.02430 -0.04587 0.21611 64 2S -0.04823 -0.05349 0.16906 0.14884 65 7 H 1S 0.02449 0.04159 -0.02297 -0.02419 0.21483 66 2S 0.04742 0.06284 -0.02554 -0.02779 0.17263 67 8 H 1S -0.02268 -0.02201 0.00709 0.01650 -0.02505 68 2S -0.01733 -0.01196 0.01645 0.02242 -0.04715 69 9 H 1S 0.00204 0.00372 -0.00451 -0.01217 0.01633 70 2S 0.00762 0.01327 -0.01208 -0.02176 0.02996 71 10 H 1S -0.00240 -0.00511 -0.00332 -0.00885 -0.02822 72 2S 0.00015 0.00027 -0.00822 -0.01384 -0.03069 73 11 H 1S 0.00244 -0.00585 -0.01020 -0.02403 -0.00333 74 2S 0.00284 -0.00924 -0.02403 -0.03622 -0.00886 75 12 H 1S -0.00005 0.01587 0.00244 0.00284 -0.00240 76 2S 0.01587 0.03386 -0.00585 -0.00924 -0.00511 77 13 N 1S 0.01255 0.01703 0.00919 0.00536 -0.00118 78 2S -0.02875 -0.03788 -0.02135 -0.01168 0.00350 79 2PX -0.01812 -0.02666 -0.03761 -0.06880 -0.00041 80 2PY 0.01625 0.03888 -0.00234 -0.02115 0.00116 81 2PZ -0.04363 -0.09825 0.00835 0.02473 0.00688 82 3S -0.06401 -0.07319 -0.04075 -0.01922 0.00816 83 3PX -0.01656 -0.01834 -0.02021 -0.03233 -0.00792 84 3PY 0.02520 0.05171 -0.00188 -0.01834 0.00438 85 3PZ -0.03402 -0.06219 0.00661 0.01593 0.00803 86 4XX -0.00010 -0.00260 0.00817 0.00621 -0.00016 87 4YY -0.00068 -0.00055 -0.00081 -0.00135 -0.00051 88 4ZZ 0.00664 0.00945 -0.00374 -0.00365 0.00083 89 4XY -0.00043 -0.00214 -0.00149 -0.00460 -0.00137 90 4XZ 0.00645 0.00490 -0.00216 -0.00237 0.00092 91 4YZ 0.00103 -0.00187 -0.00182 -0.00075 0.00003 92 14 H 1S 0.03154 0.06004 -0.01997 -0.02478 -0.00034 93 2S 0.04963 0.06953 -0.01770 -0.02318 0.00590 66 67 68 69 70 66 2S 0.15688 67 8 H 1S -0.04901 0.21397 68 2S -0.04923 0.16958 0.15384 69 9 H 1S 0.02972 -0.02509 -0.02545 0.21397 70 2S 0.04298 -0.02545 -0.02075 0.16958 0.15385 71 10 H 1S -0.03069 0.01634 0.02997 -0.02505 -0.04715 72 2S -0.03077 0.02973 0.04300 -0.04901 -0.04923 73 11 H 1S -0.00823 -0.00450 -0.01208 0.00709 0.01645 74 2S -0.01385 -0.01217 -0.02176 0.01649 0.02241 75 12 H 1S 0.00016 0.00204 0.00763 -0.02267 -0.01733 76 2S 0.00027 0.00373 0.01328 -0.02201 -0.01196 77 13 N 1S 0.00052 -0.00381 0.00177 -0.00381 0.00177 78 2S -0.00055 0.01034 -0.00190 0.01035 -0.00190 79 2PX 0.00019 0.01892 0.01846 -0.01892 -0.01846 80 2PY 0.03034 0.03000 0.08508 0.03001 0.08510 81 2PZ -0.01415 -0.00091 -0.02067 -0.00091 -0.02068 82 3S -0.00325 0.01959 -0.00487 0.01960 -0.00486 83 3PX -0.00823 0.02000 0.01918 -0.02000 -0.01918 84 3PY 0.03037 0.02555 0.07077 0.02556 0.07079 85 3PZ -0.00680 -0.00159 -0.01569 -0.00159 -0.01569 86 4XX -0.00084 0.00069 0.00021 0.00069 0.00021 87 4YY 0.00016 -0.00039 0.00191 -0.00039 0.00191 88 4ZZ 0.00202 -0.00017 -0.00030 -0.00017 -0.00030 89 4XY -0.00167 -0.00063 -0.00094 0.00063 0.00094 90 4XZ 0.00146 -0.00074 -0.00089 0.00074 0.00089 91 4YZ -0.00074 -0.00033 -0.00216 -0.00033 -0.00216 92 14 H 1S 0.01074 -0.00049 0.00434 -0.00049 0.00434 93 2S 0.01587 -0.00817 -0.00153 -0.00817 -0.00153 71 72 73 74 75 71 10 H 1S 0.21483 72 2S 0.17263 0.15689 73 11 H 1S -0.02297 -0.02554 0.21611 74 2S -0.02419 -0.02779 0.16905 0.14884 75 12 H 1S 0.02449 0.04743 -0.02430 -0.04823 0.21693 76 2S 0.04159 0.06285 -0.04587 -0.05349 0.17223 77 13 N 1S -0.00118 0.00052 0.00919 0.00536 0.01255 78 2S 0.00350 -0.00055 -0.02135 -0.01169 -0.02875 79 2PX 0.00042 -0.00018 0.03761 0.06881 0.01811 80 2PY 0.00115 0.03033 -0.00234 -0.02114 0.01625 81 2PZ 0.00688 -0.01415 0.00835 0.02472 -0.04363 82 3S 0.00815 -0.00326 -0.04076 -0.01922 -0.06402 83 3PX 0.00793 0.00824 0.02021 0.03233 0.01656 84 3PY 0.00437 0.03036 -0.00187 -0.01833 0.02520 85 3PZ 0.00803 -0.00680 0.00660 0.01592 -0.03402 86 4XX -0.00016 -0.00084 0.00817 0.00621 -0.00010 87 4YY -0.00051 0.00016 -0.00081 -0.00135 -0.00068 88 4ZZ 0.00083 0.00202 -0.00374 -0.00365 0.00664 89 4XY 0.00137 0.00167 0.00149 0.00460 0.00043 90 4XZ -0.00092 -0.00146 0.00216 0.00237 -0.00645 91 4YZ 0.00003 -0.00074 -0.00182 -0.00075 0.00103 92 14 H 1S -0.00034 0.01074 -0.01997 -0.02478 0.03154 93 2S 0.00590 0.01588 -0.01770 -0.02318 0.04963 76 77 78 79 80 76 2S 0.15812 77 13 N 1S 0.01703 2.06195 78 2S -0.03788 -0.12232 0.40546 79 2PX 0.02666 0.00000 0.00000 0.44633 80 2PY 0.03887 0.03539 -0.07465 0.00000 0.62376 81 2PZ -0.09825 -0.01565 0.04131 0.00000 -0.08008 82 3S -0.07319 -0.21826 0.47643 0.00000 -0.17967 83 3PX 0.01833 0.00000 0.00000 0.21548 0.00000 84 3PY 0.05171 0.03432 -0.07930 0.00000 0.47707 85 3PZ -0.06219 -0.01282 0.03415 0.00000 -0.08404 86 4XX -0.00260 -0.01446 -0.00413 0.00000 -0.00349 87 4YY -0.00055 -0.00921 -0.01567 0.00000 0.02937 88 4ZZ 0.00946 -0.01789 0.00284 0.00000 -0.01174 89 4XY 0.00214 0.00000 0.00000 0.02440 0.00000 90 4XZ -0.00490 0.00000 0.00000 -0.00340 0.00000 91 4YZ -0.00187 -0.00424 0.00923 0.00000 -0.01410 92 14 H 1S 0.06004 -0.04555 0.09107 -0.00001 -0.02072 93 2S 0.06954 0.00969 -0.02638 -0.00001 -0.00688 81 82 83 84 85 81 2PZ 0.50308 82 3S 0.08826 0.59268 83 3PX 0.00000 0.00000 0.10597 84 3PY -0.13403 -0.16789 0.00000 0.37906 85 3PZ 0.26553 0.06999 0.00000 -0.10272 0.14475 86 4XX 0.01326 -0.00452 0.00000 -0.00390 0.00702 87 4YY 0.00461 -0.02082 0.00000 0.02103 0.00028 88 4ZZ -0.03006 0.00324 0.00000 -0.00387 -0.01515 89 4XY 0.00000 0.00000 0.01146 0.00000 0.00000 90 4XZ 0.00000 0.00000 -0.00204 0.00000 0.00000 91 4YZ 0.01822 0.01321 0.00000 -0.01349 0.01017 92 14 H 1S -0.29470 0.08840 -0.00001 0.02413 -0.15024 93 2S -0.21904 -0.04777 0.00000 0.02977 -0.11591 86 87 88 89 90 86 4XX 0.00120 87 4YY 0.00010 0.00228 88 4ZZ -0.00078 -0.00121 0.00274 89 4XY 0.00000 0.00000 0.00000 0.00167 90 4XZ 0.00000 0.00000 0.00000 -0.00017 0.00042 91 4YZ 0.00032 -0.00057 -0.00057 0.00000 0.00000 92 14 H 1S -0.00939 -0.00948 0.02136 0.00000 0.00000 93 2S -0.00613 -0.00398 0.01577 0.00000 0.00000 91 92 93 91 4YZ 0.00111 92 14 H 1S -0.00714 0.21211 93 2S -0.00635 0.13432 0.10934 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05122 2 2S -0.01236 0.31355 3 2PX 0.00000 0.00000 0.38243 4 2PY 0.00000 0.00000 0.00000 0.37376 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.41381 6 3S -0.03326 0.22785 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08889 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08300 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10896 10 4XX -0.00135 -0.00140 0.00000 0.00000 0.00000 11 4YY -0.00112 -0.00590 0.00000 0.00000 0.00000 12 4ZZ -0.00141 0.00003 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00012 -0.00007 -0.00098 -0.00004 17 2S -0.00013 0.00342 0.00149 0.02013 0.00083 18 2PX -0.00006 0.00131 -0.00011 0.00660 0.00020 19 2PY -0.00099 0.02136 0.00497 0.06325 0.00280 20 2PZ -0.00003 0.00068 0.00010 0.00280 -0.00049 21 3S 0.00057 -0.00098 0.00219 0.03103 0.00099 22 3PX 0.00002 -0.00016 0.00088 0.00499 0.00031 23 3PY -0.00114 0.01688 0.00206 0.02893 0.00150 24 3PZ -0.00005 0.00077 0.00012 0.00179 -0.00204 25 4XX 0.00000 -0.00019 0.00002 -0.00060 0.00000 26 4YY -0.00009 0.00201 0.00043 0.00157 0.00028 27 4ZZ 0.00000 -0.00022 -0.00003 -0.00054 0.00002 28 4XY -0.00002 0.00039 0.00032 0.00061 0.00005 29 4XZ 0.00000 0.00001 0.00000 0.00003 0.00003 30 4YZ -0.00001 0.00014 0.00004 0.00029 0.00077 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00006 -0.00018 -0.00008 -0.00001 33 2PX 0.00000 -0.00012 -0.00016 -0.00039 0.00000 34 2PY 0.00000 -0.00015 -0.00027 -0.00003 -0.00001 35 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 36 3S 0.00006 -0.00172 -0.00355 -0.00027 0.00013 37 3PX 0.00007 -0.00166 -0.00185 -0.00391 0.00003 38 3PY 0.00008 -0.00165 -0.00113 -0.00004 -0.00002 39 3PZ 0.00000 -0.00009 -0.00021 0.00005 0.00003 40 4XX 0.00000 0.00000 0.00002 0.00002 0.00000 41 4YY 0.00000 0.00000 -0.00001 -0.00001 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00002 0.00004 0.00007 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00015 -0.00050 0.00000 0.00000 48 2PX 0.00000 -0.00050 -0.00150 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00013 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 51 3S 0.00016 -0.00203 -0.00639 0.00000 0.00000 52 3PX 0.00031 -0.00324 -0.00758 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.00154 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00063 55 4XX 0.00000 0.00008 0.00043 0.00000 0.00000 56 4YY 0.00000 -0.00001 -0.00003 0.00000 0.00000 57 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00172 0.02893 0.00197 0.00210 0.09369 62 2S -0.00088 0.01466 0.00093 0.00164 0.05842 63 6 H 1S -0.00176 0.02906 0.06570 0.00848 0.02473 64 2S -0.00087 0.01264 0.04142 0.00548 0.01591 65 7 H 1S 0.00000 -0.00012 0.00000 -0.00029 -0.00019 66 2S 0.00010 -0.00184 0.00000 -0.00437 -0.00319 67 8 H 1S 0.00000 -0.00012 0.00000 -0.00035 -0.00003 68 2S 0.00012 -0.00197 0.00001 -0.00580 -0.00037 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00014 0.00023 0.00011 -0.00001 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00012 0.00011 0.00020 0.00001 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S -0.00001 0.00021 0.00063 0.00001 0.00000 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00002 -0.00002 -0.00002 0.00012 77 13 N 1S 0.00000 -0.00008 -0.00060 -0.00028 -0.00007 78 2S -0.00004 0.00167 0.01164 0.00587 0.00134 79 2PX -0.00037 0.01202 0.02415 0.01922 0.00435 80 2PY -0.00021 0.00670 0.01820 0.00286 0.00231 81 2PZ -0.00004 0.00135 0.00379 0.00224 -0.00063 82 3S 0.00044 -0.00436 0.01960 0.00557 0.00315 83 3PX -0.00148 0.01605 0.01002 0.01639 0.00424 84 3PY -0.00140 0.01366 0.01979 -0.00332 0.00212 85 3PZ -0.00014 0.00138 0.00249 0.00139 -0.00338 86 4XX -0.00005 0.00092 -0.00116 0.00126 0.00031 87 4YY -0.00002 0.00057 0.00149 -0.00009 0.00022 88 4ZZ 0.00001 -0.00039 -0.00064 -0.00024 0.00005 89 4XY -0.00012 0.00169 0.00207 0.00021 0.00043 90 4XZ -0.00001 0.00013 -0.00003 -0.00001 0.00058 91 4YZ -0.00001 0.00007 0.00018 0.00001 0.00020 92 14 H 1S 0.00000 -0.00027 -0.00035 -0.00026 -0.00052 93 2S 0.00015 -0.00204 -0.00272 -0.00165 -0.00515 6 7 8 9 10 6 3S 0.27649 7 3PX 0.00000 0.06767 8 3PY 0.00000 0.00000 0.06710 9 3PZ 0.00000 0.00000 0.00000 0.09080 10 4XX -0.00141 0.00000 0.00000 0.00000 0.00172 11 4YY -0.00418 0.00000 0.00000 0.00000 -0.00016 12 4ZZ 0.00077 0.00000 0.00000 0.00000 -0.00020 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00020 -0.00018 -0.00086 -0.00004 0.00000 17 2S 0.00339 0.00223 0.01229 0.00068 -0.00028 18 2PX 0.00092 -0.00022 0.00519 0.00013 0.00002 19 2PY 0.02732 0.00303 0.02228 0.00140 -0.00076 20 2PZ 0.00068 -0.00001 0.00203 -0.00100 0.00000 21 3S -0.00694 0.00394 0.01287 0.00024 -0.00155 22 3PX -0.00133 0.00038 0.00379 0.00016 -0.00011 23 3PY 0.02176 0.00182 0.00871 0.00071 -0.00167 24 3PZ 0.00075 0.00005 0.00144 -0.00270 -0.00002 25 4XX -0.00063 -0.00016 -0.00130 -0.00002 0.00001 26 4YY 0.00266 0.00019 0.00150 0.00021 0.00000 27 4ZZ -0.00090 -0.00002 -0.00092 -0.00009 0.00000 28 4XY 0.00027 0.00023 0.00011 0.00001 0.00000 29 4XZ 0.00000 0.00001 0.00001 0.00002 0.00000 30 4YZ 0.00009 0.00001 0.00003 0.00057 -0.00002 31 3 C 1S 0.00005 0.00010 0.00010 0.00000 0.00000 32 2S -0.00132 -0.00188 -0.00177 -0.00010 0.00001 33 2PX -0.00084 -0.00034 -0.00349 -0.00006 0.00003 34 2PY -0.00228 -0.00082 -0.00101 -0.00023 0.00001 35 2PZ 0.00002 0.00011 -0.00012 -0.00012 0.00000 36 3S -0.00670 -0.00689 -0.00545 -0.00005 0.00006 37 3PX -0.00290 -0.00197 -0.00628 0.00009 0.00033 38 3PY -0.00587 -0.00052 -0.00084 -0.00029 -0.00007 39 3PZ -0.00010 -0.00009 -0.00018 0.00000 0.00001 40 4XX 0.00008 0.00017 -0.00005 0.00001 0.00000 41 4YY -0.00007 -0.00008 -0.00001 0.00000 0.00000 42 4ZZ 0.00005 -0.00003 0.00013 0.00000 0.00000 43 4XY 0.00012 0.00007 0.00016 0.00001 0.00000 44 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 45 4YZ -0.00001 0.00000 0.00000 0.00001 0.00000 46 4 C 1S 0.00016 0.00031 0.00000 0.00000 0.00000 47 2S -0.00203 -0.00324 0.00000 0.00000 0.00008 48 2PX -0.00639 -0.00758 0.00000 0.00000 0.00043 49 2PY 0.00000 0.00000 -0.00154 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00063 0.00000 51 3S -0.00593 -0.01128 0.00000 0.00000 0.00054 52 3PX -0.01128 -0.01026 0.00000 0.00000 0.00104 53 3PY 0.00000 0.00000 -0.00266 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00168 0.00000 55 4XX 0.00054 0.00104 0.00000 0.00000 0.00001 56 4YY -0.00022 -0.00036 0.00000 0.00000 0.00000 57 4ZZ 0.00002 -0.00001 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00008 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.03630 0.00139 0.00065 0.05948 -0.00096 62 2S 0.01767 0.00114 0.00075 0.05647 -0.00232 63 6 H 1S 0.03449 0.03962 0.00464 0.01562 0.00305 64 2S 0.01106 0.03858 0.00555 0.01496 0.00369 65 7 H 1S -0.00184 0.00000 -0.00285 -0.00133 0.00000 66 2S -0.00549 0.00000 -0.00718 -0.00551 -0.00010 67 8 H 1S -0.00225 0.00001 -0.00168 -0.00027 0.00000 68 2S -0.00747 0.00006 -0.00483 -0.00101 0.00020 69 9 H 1S 0.00010 0.00003 0.00015 -0.00002 0.00000 70 2S 0.00139 0.00074 0.00142 -0.00017 0.00000 71 10 H 1S 0.00003 -0.00008 0.00021 0.00001 0.00000 72 2S 0.00049 -0.00013 0.00186 0.00012 -0.00001 73 11 H 1S 0.00018 0.00028 0.00002 0.00002 0.00000 74 2S 0.00233 0.00315 0.00015 0.00009 -0.00004 75 12 H 1S -0.00004 0.00022 -0.00006 -0.00029 0.00000 76 2S 0.00012 0.00039 -0.00029 -0.00050 -0.00009 77 13 N 1S 0.00066 -0.00051 -0.00049 0.00003 -0.00004 78 2S -0.00925 0.00558 0.00530 -0.00033 0.00105 79 2PX 0.01465 0.00485 0.00868 0.00327 -0.00050 80 2PY 0.00685 0.00491 0.00120 0.00217 0.00222 81 2PZ 0.00238 0.00281 0.00209 0.00055 0.00051 82 3S -0.03595 0.01076 0.00718 -0.00022 0.00170 83 3PX 0.01898 -0.00233 0.00920 0.00381 -0.00046 84 3PY 0.01355 0.00533 0.00561 0.00328 0.00286 85 3PZ 0.00284 0.00277 0.00242 -0.00030 0.00043 86 4XX 0.00182 -0.00063 0.00101 0.00022 0.00004 87 4YY 0.00140 0.00108 -0.00044 0.00031 0.00012 88 4ZZ -0.00146 -0.00094 -0.00041 -0.00027 -0.00010 89 4XY 0.00088 0.00016 -0.00002 0.00012 -0.00008 90 4XZ 0.00006 -0.00001 0.00001 0.00043 -0.00002 91 4YZ 0.00002 0.00006 -0.00002 0.00021 -0.00001 92 14 H 1S -0.00443 -0.00290 -0.00210 -0.00176 -0.00004 93 2S -0.00690 -0.00481 -0.00393 -0.00652 -0.00063 11 12 13 14 15 11 4YY 0.00202 12 4ZZ -0.00029 0.00208 13 4XY 0.00000 0.00000 0.00167 14 4XZ 0.00000 0.00000 0.00000 0.00118 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00069 16 2 C 1S -0.00010 0.00000 -0.00001 0.00000 -0.00001 17 2S 0.00238 -0.00026 0.00027 0.00000 0.00014 18 2PX 0.00049 -0.00003 0.00052 0.00001 0.00004 19 2PY 0.00178 -0.00060 0.00071 -0.00002 0.00037 20 2PZ 0.00030 0.00003 0.00004 0.00004 0.00078 21 3S 0.00500 -0.00151 0.00009 -0.00001 0.00011 22 3PX 0.00062 -0.00022 0.00048 0.00003 0.00001 23 3PY 0.00177 -0.00122 0.00013 -0.00001 0.00008 24 3PZ 0.00029 -0.00013 0.00000 0.00004 0.00058 25 4XX -0.00003 0.00000 -0.00001 0.00000 0.00000 26 4YY -0.00002 -0.00003 -0.00002 0.00000 -0.00002 27 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 28 4XY -0.00002 0.00000 -0.00004 0.00001 0.00001 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 30 4YZ -0.00002 -0.00001 0.00000 -0.00001 -0.00009 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00002 0.00000 0.00000 33 2PX -0.00001 0.00000 0.00011 0.00000 0.00000 34 2PY 0.00001 0.00000 0.00002 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00025 -0.00010 0.00010 -0.00003 0.00000 37 3PX -0.00040 0.00011 0.00033 0.00000 -0.00001 38 3PY 0.00020 -0.00009 0.00001 -0.00001 0.00000 39 3PZ 0.00001 0.00000 0.00001 0.00002 -0.00001 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00001 0.00000 0.00000 0.00000 0.00000 48 2PX -0.00003 -0.00001 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 51 3S -0.00022 0.00002 0.00000 0.00000 0.00000 52 3PX -0.00036 -0.00001 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00008 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00123 0.00758 0.00003 0.00046 0.00035 62 2S -0.00323 0.00709 0.00001 0.00015 0.00007 63 6 H 1S -0.00105 -0.00047 0.00123 0.00276 0.00034 64 2S -0.00160 -0.00125 0.00024 0.00061 0.00007 65 7 H 1S 0.00001 0.00002 0.00000 0.00000 0.00006 66 2S -0.00028 0.00050 0.00000 0.00000 0.00026 67 8 H 1S 0.00005 0.00000 0.00000 0.00000 0.00002 68 2S -0.00002 -0.00009 0.00000 0.00000 0.00013 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S -0.00002 0.00001 -0.00001 0.00000 0.00000 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00001 0.00000 0.00000 0.00000 0.00000 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S -0.00005 0.00009 0.00000 -0.00004 0.00000 77 13 N 1S -0.00002 0.00000 -0.00010 -0.00001 -0.00001 78 2S 0.00055 -0.00031 0.00205 0.00021 0.00017 79 2PX 0.00049 -0.00037 0.00207 0.00053 0.00050 80 2PY -0.00063 0.00005 0.00002 0.00076 0.00007 81 2PZ 0.00028 0.00012 0.00061 0.00044 0.00017 82 3S 0.00285 -0.00210 0.00185 0.00008 0.00011 83 3PX 0.00084 -0.00108 0.00038 0.00009 0.00021 84 3PY -0.00254 0.00089 0.00003 0.00050 -0.00003 85 3PZ 0.00065 -0.00043 0.00026 0.00072 0.00025 86 4XX -0.00003 -0.00002 -0.00003 -0.00007 0.00000 87 4YY -0.00004 -0.00002 -0.00003 0.00003 0.00000 88 4ZZ 0.00000 0.00004 -0.00003 -0.00001 0.00000 89 4XY 0.00002 -0.00004 0.00007 0.00004 0.00002 90 4XZ -0.00002 -0.00001 -0.00001 -0.00001 0.00002 91 4YZ 0.00001 0.00001 0.00003 0.00003 0.00001 92 14 H 1S -0.00001 0.00011 -0.00001 0.00012 0.00005 93 2S -0.00025 0.00108 -0.00012 0.00024 0.00005 16 17 18 19 20 16 2 C 1S 2.05160 17 2S -0.01197 0.30648 18 2PX 0.00000 0.00000 0.37779 19 2PY 0.00000 0.00000 0.00000 0.39228 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.40465 21 3S -0.03515 0.23697 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.10065 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.10581 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.10643 25 4XX -0.00124 -0.00383 0.00000 0.00000 0.00000 26 4YY -0.00130 -0.00266 0.00000 0.00000 0.00000 27 4ZZ -0.00145 0.00059 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 -0.00013 -0.00105 0.00000 0.00000 32 2S -0.00013 0.00348 0.02254 0.00000 0.00000 33 2PX -0.00105 0.02254 0.07760 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00126 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00008 36 3S -0.00005 0.00608 0.02778 0.00000 0.00000 37 3PX -0.00127 0.01806 0.03548 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00210 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00120 40 4XX -0.00011 0.00261 0.00248 0.00000 0.00000 41 4YY 0.00000 -0.00023 -0.00062 0.00000 0.00000 42 4ZZ 0.00000 -0.00022 -0.00057 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00100 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00116 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00006 -0.00012 -0.00015 -0.00001 48 2PX 0.00000 -0.00018 -0.00016 -0.00027 0.00000 49 2PY 0.00000 -0.00008 -0.00039 -0.00003 0.00000 50 2PZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 51 3S 0.00005 -0.00132 -0.00084 -0.00228 0.00002 52 3PX 0.00010 -0.00188 -0.00034 -0.00082 0.00011 53 3PY 0.00010 -0.00177 -0.00349 -0.00101 -0.00012 54 3PZ 0.00000 -0.00010 -0.00006 -0.00023 -0.00012 55 4XX 0.00000 0.00001 0.00003 0.00001 0.00000 56 4YY 0.00000 0.00000 -0.00001 0.00001 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00002 0.00011 0.00002 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 -0.00014 -0.00004 -0.00029 -0.00023 62 2S 0.00017 -0.00280 -0.00035 -0.00476 -0.00340 63 6 H 1S 0.00000 -0.00010 -0.00012 -0.00027 -0.00001 64 2S 0.00011 -0.00177 -0.00184 -0.00415 -0.00021 65 7 H 1S -0.00170 0.02767 0.01156 0.00838 0.07740 66 2S -0.00059 0.01052 0.00727 0.00567 0.05114 67 8 H 1S -0.00171 0.02813 0.01358 0.03581 0.04795 68 2S -0.00059 0.01073 0.00832 0.02425 0.03074 69 9 H 1S 0.00000 -0.00011 -0.00028 -0.00003 -0.00008 70 2S 0.00013 -0.00223 -0.00428 -0.00015 -0.00124 71 10 H 1S 0.00000 -0.00011 -0.00032 -0.00001 -0.00013 72 2S 0.00012 -0.00208 -0.00490 -0.00006 -0.00171 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00010 0.00028 0.00010 0.00000 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 -0.00006 0.00006 -0.00014 0.00001 77 13 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 -0.00001 -0.00003 -0.00005 0.00000 79 2PX 0.00000 0.00000 0.00000 -0.00007 0.00000 80 2PY 0.00000 -0.00017 -0.00004 -0.00059 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 82 3S 0.00000 -0.00001 -0.00108 0.00012 -0.00004 83 3PX 0.00000 0.00004 -0.00006 -0.00091 -0.00004 84 3PY 0.00028 -0.00512 -0.00062 -0.00992 0.00008 85 3PZ 0.00000 0.00005 -0.00005 0.00011 -0.00015 86 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 87 4YY 0.00000 0.00000 0.00000 0.00005 0.00000 88 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XY 0.00000 0.00001 0.00000 0.00005 0.00000 90 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 -0.00008 0.00008 -0.00014 0.00016 21 22 23 24 25 21 3S 0.33091 22 3PX 0.00000 0.08999 23 3PY 0.00000 0.00000 0.09194 24 3PZ 0.00000 0.00000 0.00000 0.08744 25 4XX -0.00223 0.00000 0.00000 0.00000 0.00118 26 4YY -0.00197 0.00000 0.00000 0.00000 -0.00009 27 4ZZ 0.00058 0.00000 0.00000 0.00000 -0.00011 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00005 -0.00127 0.00000 0.00000 -0.00011 32 2S 0.00608 0.01806 0.00000 0.00000 0.00261 33 2PX 0.02778 0.03548 0.00000 0.00000 0.00248 34 2PY 0.00000 0.00000 0.00210 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00120 0.00000 36 3S 0.02224 0.01409 0.00000 0.00000 0.00384 37 3PX 0.01409 0.01726 0.00000 0.00000 0.00171 38 3PY 0.00000 0.00000 0.00390 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00268 0.00000 40 4XX 0.00384 0.00171 0.00000 0.00000 -0.00003 41 4YY -0.00110 -0.00146 0.00000 0.00000 -0.00002 42 4ZZ -0.00110 -0.00111 0.00000 0.00000 -0.00001 43 4XY 0.00000 0.00000 0.00065 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00077 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00006 0.00007 0.00008 0.00000 0.00000 47 2S -0.00172 -0.00166 -0.00165 -0.00009 0.00000 48 2PX -0.00355 -0.00185 -0.00113 -0.00021 0.00002 49 2PY -0.00027 -0.00391 -0.00004 0.00005 0.00002 50 2PZ 0.00013 0.00003 -0.00002 0.00003 0.00000 51 3S -0.00670 -0.00290 -0.00587 -0.00010 0.00008 52 3PX -0.00689 -0.00197 -0.00052 -0.00009 0.00017 53 3PY -0.00545 -0.00628 -0.00084 -0.00018 -0.00005 54 3PZ -0.00005 0.00009 -0.00029 0.00000 0.00001 55 4XX 0.00006 0.00033 -0.00007 0.00001 0.00000 56 4YY 0.00025 -0.00040 0.00020 0.00001 0.00000 57 4ZZ -0.00010 0.00011 -0.00009 0.00000 0.00000 58 4XY 0.00010 0.00033 0.00001 0.00001 0.00000 59 4XZ -0.00003 0.00000 -0.00001 0.00002 0.00000 60 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 61 5 H 1S -0.00316 -0.00097 -0.00278 -0.00212 0.00000 62 2S -0.01376 -0.00228 -0.00980 -0.00768 -0.00001 63 6 H 1S -0.00265 -0.00082 -0.00275 -0.00007 0.00002 64 2S -0.00733 -0.00202 -0.00794 -0.00033 0.00037 65 7 H 1S 0.03264 0.00761 0.00516 0.05074 -0.00085 66 2S 0.00274 0.00677 0.00576 0.05312 -0.00143 67 8 H 1S 0.03113 0.00865 0.02394 0.03072 -0.00071 68 2S -0.00453 0.00733 0.02636 0.03024 -0.00105 69 9 H 1S -0.00213 -0.00212 -0.00032 -0.00071 0.00002 70 2S -0.01042 -0.00525 -0.00003 -0.00294 -0.00016 71 10 H 1S -0.00192 -0.00242 -0.00021 -0.00112 0.00002 72 2S -0.00866 -0.00732 -0.00018 -0.00353 -0.00011 73 11 H 1S 0.00010 0.00023 -0.00001 0.00000 0.00000 74 2S 0.00161 0.00217 0.00036 -0.00005 -0.00001 75 12 H 1S -0.00025 0.00013 -0.00016 -0.00001 0.00000 76 2S -0.00270 0.00142 -0.00098 -0.00004 -0.00002 77 13 N 1S -0.00005 0.00006 -0.00002 0.00000 0.00000 78 2S 0.00095 -0.00093 -0.00006 -0.00005 0.00000 79 2PX 0.00006 -0.00014 -0.00123 -0.00003 0.00000 80 2PY -0.00740 0.00134 -0.00723 0.00014 -0.00001 81 2PZ 0.00013 -0.00007 0.00004 0.00000 0.00000 82 3S 0.00828 -0.00523 0.00421 -0.00024 -0.00002 83 3PX 0.00028 -0.00055 -0.00289 -0.00013 -0.00002 84 3PY -0.03776 0.00495 -0.02287 0.00050 -0.00030 85 3PZ 0.00061 -0.00023 0.00028 -0.00004 0.00000 86 4XX 0.00001 0.00002 -0.00021 0.00000 0.00000 87 4YY -0.00039 0.00009 -0.00007 0.00001 0.00000 88 4ZZ -0.00003 0.00003 -0.00002 0.00000 0.00000 89 4XY 0.00005 -0.00002 0.00007 0.00000 0.00000 90 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 91 4YZ 0.00002 -0.00001 0.00001 0.00003 0.00000 92 14 H 1S -0.00029 0.00017 0.00002 -0.00005 0.00000 93 2S -0.00227 0.00087 -0.00019 0.00050 0.00000 26 27 28 29 30 26 4YY 0.00099 27 4ZZ -0.00006 0.00116 28 4XY 0.00000 0.00000 0.00080 29 4XZ 0.00000 0.00000 0.00000 0.00090 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00110 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S -0.00023 -0.00022 0.00000 0.00000 0.00000 33 2PX -0.00062 -0.00057 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00100 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00116 0.00000 36 3S -0.00110 -0.00110 0.00000 0.00000 0.00000 37 3PX -0.00146 -0.00111 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00065 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00077 0.00000 40 4XX -0.00002 -0.00001 0.00000 0.00000 0.00000 41 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.00009 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00016 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00002 0.00000 0.00000 48 2PX -0.00001 0.00000 0.00004 0.00000 0.00000 49 2PY -0.00001 0.00000 0.00007 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00007 0.00005 0.00012 0.00000 -0.00001 52 3PX -0.00008 -0.00003 0.00007 0.00000 0.00000 53 3PY -0.00001 0.00013 0.00016 0.00001 0.00000 54 3PZ 0.00000 0.00000 0.00001 0.00000 0.00001 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00002 0.00000 0.00000 0.00007 62 2S -0.00025 0.00040 -0.00001 -0.00001 0.00030 63 6 H 1S 0.00001 0.00000 0.00003 0.00000 0.00001 64 2S -0.00010 -0.00011 0.00009 0.00000 0.00005 65 7 H 1S -0.00087 0.00438 0.00022 0.00169 0.00122 66 2S -0.00170 0.00421 0.00004 0.00038 0.00030 67 8 H 1S 0.00029 0.00093 0.00098 0.00121 0.00297 68 2S 0.00076 0.00091 0.00019 0.00028 0.00065 69 9 H 1S 0.00000 0.00000 0.00002 0.00003 0.00000 70 2S 0.00011 0.00010 0.00009 0.00017 -0.00002 71 10 H 1S 0.00000 0.00000 0.00001 0.00006 0.00000 72 2S 0.00017 0.00000 0.00002 0.00030 -0.00001 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00001 -0.00001 -0.00002 0.00000 77 13 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00004 0.00000 0.00002 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00004 0.00003 0.00002 0.00000 0.00000 83 3PX 0.00010 0.00000 -0.00002 0.00000 0.00001 84 3PY 0.00059 0.00007 0.00017 0.00000 0.00002 85 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 86 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 88 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S -0.00004 0.00003 -0.00001 0.00000 -0.00003 31 32 33 34 35 31 3 C 1S 2.05160 32 2S -0.01197 0.30648 33 2PX 0.00000 0.00000 0.37779 34 2PY 0.00000 0.00000 0.00000 0.39228 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.40464 36 3S -0.03515 0.23697 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.10065 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.10581 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.10643 40 4XX -0.00124 -0.00383 0.00000 0.00000 0.00000 41 4YY -0.00130 -0.00266 0.00000 0.00000 0.00000 42 4ZZ -0.00145 0.00059 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00013 -0.00006 -0.00099 -0.00003 47 2S -0.00012 0.00342 0.00131 0.02136 0.00068 48 2PX -0.00007 0.00149 -0.00011 0.00497 0.00010 49 2PY -0.00098 0.02013 0.00660 0.06325 0.00281 50 2PZ -0.00004 0.00083 0.00020 0.00280 -0.00049 51 3S 0.00020 0.00339 0.00092 0.02732 0.00068 52 3PX -0.00018 0.00223 -0.00022 0.00303 -0.00001 53 3PY -0.00086 0.01229 0.00519 0.02228 0.00204 54 3PZ -0.00004 0.00068 0.00013 0.00140 -0.00100 55 4XX 0.00000 -0.00028 0.00002 -0.00076 0.00000 56 4YY -0.00010 0.00238 0.00049 0.00178 0.00030 57 4ZZ 0.00000 -0.00026 -0.00003 -0.00060 0.00003 58 4XY -0.00001 0.00027 0.00052 0.00071 0.00004 59 4XZ 0.00000 0.00000 0.00001 -0.00002 0.00004 60 4YZ -0.00001 0.00014 0.00004 0.00037 0.00078 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00006 0.00006 -0.00014 0.00001 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00010 0.00028 0.00010 0.00000 65 7 H 1S 0.00000 -0.00011 -0.00032 -0.00001 -0.00013 66 2S 0.00012 -0.00208 -0.00490 -0.00006 -0.00171 67 8 H 1S 0.00000 -0.00011 -0.00028 -0.00003 -0.00008 68 2S 0.00013 -0.00223 -0.00428 -0.00015 -0.00124 69 9 H 1S -0.00171 0.02813 0.01359 0.03583 0.04793 70 2S -0.00059 0.01073 0.00832 0.02426 0.03073 71 10 H 1S -0.00170 0.02766 0.01155 0.00837 0.07742 72 2S -0.00059 0.01052 0.00726 0.00566 0.05115 73 11 H 1S 0.00000 -0.00010 -0.00012 -0.00027 -0.00001 74 2S 0.00011 -0.00177 -0.00184 -0.00415 -0.00020 75 12 H 1S 0.00000 -0.00014 -0.00004 -0.00029 -0.00023 76 2S 0.00017 -0.00280 -0.00035 -0.00476 -0.00340 77 13 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 -0.00001 -0.00003 -0.00005 0.00000 79 2PX 0.00000 0.00000 0.00000 -0.00007 0.00000 80 2PY 0.00000 -0.00017 -0.00004 -0.00059 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 82 3S 0.00000 -0.00001 -0.00108 0.00012 -0.00004 83 3PX 0.00000 0.00004 -0.00006 -0.00091 -0.00004 84 3PY 0.00028 -0.00512 -0.00062 -0.00992 0.00008 85 3PZ 0.00000 0.00005 -0.00005 0.00011 -0.00015 86 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 87 4YY 0.00000 0.00000 0.00000 0.00005 0.00000 88 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XY 0.00000 0.00001 0.00000 0.00005 0.00000 90 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 -0.00008 0.00008 -0.00014 0.00016 36 37 38 39 40 36 3S 0.33090 37 3PX 0.00000 0.08999 38 3PY 0.00000 0.00000 0.09193 39 3PZ 0.00000 0.00000 0.00000 0.08744 40 4XX -0.00223 0.00000 0.00000 0.00000 0.00118 41 4YY -0.00197 0.00000 0.00000 0.00000 -0.00009 42 4ZZ 0.00058 0.00000 0.00000 0.00000 -0.00011 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00057 0.00002 -0.00114 -0.00005 0.00000 47 2S -0.00098 -0.00016 0.01687 0.00078 -0.00019 48 2PX 0.00219 0.00088 0.00206 0.00012 0.00002 49 2PY 0.03103 0.00498 0.02893 0.00180 -0.00060 50 2PZ 0.00100 0.00031 0.00150 -0.00204 0.00000 51 3S -0.00694 -0.00132 0.02176 0.00075 -0.00063 52 3PX 0.00394 0.00038 0.00182 0.00006 -0.00016 53 3PY 0.01287 0.00378 0.00870 0.00144 -0.00130 54 3PZ 0.00024 0.00016 0.00071 -0.00270 -0.00002 55 4XX -0.00155 -0.00011 -0.00167 -0.00002 0.00001 56 4YY 0.00500 0.00062 0.00177 0.00029 -0.00003 57 4ZZ -0.00151 -0.00022 -0.00122 -0.00013 0.00000 58 4XY 0.00009 0.00048 0.00013 0.00000 -0.00001 59 4XZ -0.00001 0.00003 -0.00001 0.00004 0.00000 60 4YZ 0.00011 0.00001 0.00008 0.00058 0.00000 61 5 H 1S -0.00025 0.00013 -0.00016 -0.00001 0.00000 62 2S -0.00269 0.00142 -0.00098 -0.00004 -0.00002 63 6 H 1S 0.00010 0.00023 -0.00001 0.00000 0.00000 64 2S 0.00161 0.00217 0.00036 -0.00005 -0.00001 65 7 H 1S -0.00192 -0.00242 -0.00021 -0.00112 0.00002 66 2S -0.00866 -0.00732 -0.00018 -0.00352 -0.00011 67 8 H 1S -0.00213 -0.00212 -0.00032 -0.00071 0.00002 68 2S -0.01042 -0.00525 -0.00003 -0.00294 -0.00016 69 9 H 1S 0.03113 0.00866 0.02395 0.03071 -0.00071 70 2S -0.00453 0.00733 0.02637 0.03022 -0.00105 71 10 H 1S 0.03264 0.00761 0.00516 0.05075 -0.00085 72 2S 0.00274 0.00676 0.00575 0.05314 -0.00143 73 11 H 1S -0.00265 -0.00082 -0.00275 -0.00007 0.00002 74 2S -0.00733 -0.00202 -0.00794 -0.00032 0.00037 75 12 H 1S -0.00316 -0.00097 -0.00278 -0.00212 0.00000 76 2S -0.01376 -0.00228 -0.00979 -0.00768 -0.00001 77 13 N 1S -0.00005 0.00006 -0.00002 0.00000 0.00000 78 2S 0.00095 -0.00093 -0.00006 -0.00005 0.00000 79 2PX 0.00006 -0.00014 -0.00123 -0.00003 0.00000 80 2PY -0.00740 0.00134 -0.00723 0.00014 -0.00001 81 2PZ 0.00013 -0.00007 0.00004 0.00000 0.00000 82 3S 0.00828 -0.00523 0.00421 -0.00024 -0.00002 83 3PX 0.00028 -0.00055 -0.00289 -0.00013 -0.00002 84 3PY -0.03776 0.00495 -0.02286 0.00050 -0.00030 85 3PZ 0.00061 -0.00023 0.00028 -0.00004 0.00000 86 4XX 0.00001 0.00002 -0.00021 0.00000 0.00000 87 4YY -0.00039 0.00009 -0.00007 0.00001 0.00000 88 4ZZ -0.00003 0.00003 -0.00002 0.00000 0.00000 89 4XY 0.00005 -0.00002 0.00007 0.00000 0.00000 90 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 91 4YZ 0.00002 -0.00001 0.00001 0.00003 0.00000 92 14 H 1S -0.00029 0.00017 0.00002 -0.00005 0.00000 93 2S -0.00227 0.00087 -0.00019 0.00050 0.00000 41 42 43 44 45 41 4YY 0.00099 42 4ZZ -0.00006 0.00116 43 4XY 0.00000 0.00000 0.00080 44 4XZ 0.00000 0.00000 0.00000 0.00090 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00110 46 4 C 1S -0.00009 0.00000 -0.00002 0.00000 -0.00001 47 2S 0.00201 -0.00022 0.00039 0.00001 0.00014 48 2PX 0.00043 -0.00003 0.00032 0.00000 0.00004 49 2PY 0.00157 -0.00054 0.00061 0.00003 0.00029 50 2PZ 0.00028 0.00002 0.00005 0.00003 0.00077 51 3S 0.00266 -0.00090 0.00027 0.00000 0.00009 52 3PX 0.00019 -0.00002 0.00023 0.00001 0.00001 53 3PY 0.00150 -0.00092 0.00011 0.00001 0.00003 54 3PZ 0.00021 -0.00009 0.00001 0.00002 0.00057 55 4XX 0.00000 0.00000 0.00000 0.00000 -0.00002 56 4YY -0.00002 0.00000 -0.00002 0.00000 -0.00002 57 4ZZ -0.00003 0.00001 0.00000 0.00000 -0.00001 58 4XY -0.00002 -0.00002 -0.00004 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00001 60 4YZ -0.00002 0.00000 0.00001 0.00002 -0.00009 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00001 -0.00001 -0.00002 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 0.00000 65 7 H 1S 0.00000 0.00000 0.00001 0.00006 0.00000 66 2S 0.00017 0.00000 0.00002 0.00030 -0.00001 67 8 H 1S 0.00000 0.00000 0.00002 0.00003 0.00000 68 2S 0.00011 0.00010 0.00009 0.00018 -0.00002 69 9 H 1S 0.00030 0.00093 0.00098 0.00121 0.00297 70 2S 0.00076 0.00091 0.00019 0.00028 0.00065 71 10 H 1S -0.00087 0.00438 0.00022 0.00169 0.00122 72 2S -0.00170 0.00421 0.00004 0.00038 0.00030 73 11 H 1S 0.00001 0.00000 0.00003 0.00000 0.00001 74 2S -0.00010 -0.00011 0.00009 0.00000 0.00005 75 12 H 1S 0.00000 0.00002 0.00000 0.00000 0.00007 76 2S -0.00025 0.00040 -0.00001 -0.00001 0.00030 77 13 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00004 0.00000 0.00002 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00004 0.00003 0.00002 0.00000 0.00000 83 3PX 0.00010 0.00000 -0.00002 0.00000 0.00001 84 3PY 0.00059 0.00007 0.00017 0.00000 0.00002 85 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 86 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 88 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S -0.00004 0.00003 -0.00001 0.00000 -0.00003 46 47 48 49 50 46 4 C 1S 2.05122 47 2S -0.01236 0.31355 48 2PX 0.00000 0.00000 0.38243 49 2PY 0.00000 0.00000 0.00000 0.37376 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.41380 51 3S -0.03326 0.22785 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.08889 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.08300 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.10896 55 4XX -0.00135 -0.00140 0.00000 0.00000 0.00000 56 4YY -0.00112 -0.00590 0.00000 0.00000 0.00000 57 4ZZ -0.00141 0.00003 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00002 -0.00002 -0.00002 0.00012 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00001 0.00021 0.00063 0.00001 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00012 0.00011 0.00020 0.00001 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00014 0.00023 0.00011 -0.00001 69 9 H 1S 0.00000 -0.00012 0.00000 -0.00035 -0.00003 70 2S 0.00012 -0.00197 0.00001 -0.00580 -0.00037 71 10 H 1S 0.00000 -0.00012 0.00000 -0.00029 -0.00019 72 2S 0.00010 -0.00184 0.00000 -0.00437 -0.00319 73 11 H 1S -0.00176 0.02906 0.06571 0.00849 0.02472 74 2S -0.00087 0.01264 0.04142 0.00548 0.01591 75 12 H 1S -0.00172 0.02893 0.00197 0.00209 0.09369 76 2S -0.00088 0.01466 0.00093 0.00163 0.05842 77 13 N 1S 0.00000 -0.00008 -0.00060 -0.00028 -0.00007 78 2S -0.00004 0.00167 0.01164 0.00587 0.00134 79 2PX -0.00037 0.01202 0.02415 0.01922 0.00435 80 2PY -0.00021 0.00670 0.01820 0.00286 0.00231 81 2PZ -0.00004 0.00135 0.00379 0.00224 -0.00063 82 3S 0.00044 -0.00436 0.01959 0.00557 0.00316 83 3PX -0.00148 0.01605 0.01002 0.01639 0.00424 84 3PY -0.00140 0.01366 0.01979 -0.00332 0.00212 85 3PZ -0.00014 0.00138 0.00249 0.00139 -0.00338 86 4XX -0.00005 0.00092 -0.00116 0.00126 0.00031 87 4YY -0.00002 0.00057 0.00149 -0.00009 0.00022 88 4ZZ 0.00001 -0.00039 -0.00064 -0.00024 0.00005 89 4XY -0.00012 0.00169 0.00207 0.00021 0.00043 90 4XZ -0.00001 0.00013 -0.00003 -0.00001 0.00058 91 4YZ -0.00001 0.00007 0.00018 0.00001 0.00020 92 14 H 1S 0.00000 -0.00027 -0.00035 -0.00026 -0.00052 93 2S 0.00015 -0.00204 -0.00272 -0.00165 -0.00515 51 52 53 54 55 51 3S 0.27649 52 3PX 0.00000 0.06767 53 3PY 0.00000 0.00000 0.06710 54 3PZ 0.00000 0.00000 0.00000 0.09079 55 4XX -0.00141 0.00000 0.00000 0.00000 0.00172 56 4YY -0.00418 0.00000 0.00000 0.00000 -0.00016 57 4ZZ 0.00077 0.00000 0.00000 0.00000 -0.00020 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00004 0.00022 -0.00006 -0.00029 0.00000 62 2S 0.00012 0.00039 -0.00029 -0.00050 -0.00009 63 6 H 1S 0.00018 0.00028 0.00002 0.00002 0.00000 64 2S 0.00233 0.00315 0.00015 0.00009 -0.00004 65 7 H 1S 0.00003 -0.00008 0.00021 0.00001 0.00000 66 2S 0.00049 -0.00013 0.00186 0.00012 -0.00001 67 8 H 1S 0.00010 0.00003 0.00015 -0.00002 0.00000 68 2S 0.00139 0.00074 0.00142 -0.00017 0.00000 69 9 H 1S -0.00225 0.00001 -0.00168 -0.00027 0.00000 70 2S -0.00747 0.00006 -0.00483 -0.00101 0.00020 71 10 H 1S -0.00184 0.00000 -0.00285 -0.00133 0.00000 72 2S -0.00549 0.00000 -0.00718 -0.00551 -0.00010 73 11 H 1S 0.03449 0.03962 0.00464 0.01561 0.00305 74 2S 0.01106 0.03858 0.00556 0.01495 0.00369 75 12 H 1S 0.03630 0.00139 0.00065 0.05949 -0.00096 76 2S 0.01767 0.00113 0.00075 0.05647 -0.00232 77 13 N 1S 0.00066 -0.00051 -0.00049 0.00003 -0.00004 78 2S -0.00925 0.00558 0.00530 -0.00033 0.00105 79 2PX 0.01465 0.00485 0.00868 0.00327 -0.00050 80 2PY 0.00685 0.00490 0.00120 0.00217 0.00222 81 2PZ 0.00238 0.00281 0.00209 0.00055 0.00051 82 3S -0.03595 0.01077 0.00718 -0.00022 0.00170 83 3PX 0.01898 -0.00233 0.00920 0.00381 -0.00046 84 3PY 0.01354 0.00533 0.00560 0.00328 0.00286 85 3PZ 0.00284 0.00277 0.00243 -0.00030 0.00043 86 4XX 0.00182 -0.00063 0.00101 0.00022 0.00004 87 4YY 0.00140 0.00108 -0.00044 0.00031 0.00012 88 4ZZ -0.00146 -0.00094 -0.00041 -0.00027 -0.00010 89 4XY 0.00088 0.00016 -0.00002 0.00012 -0.00008 90 4XZ 0.00006 -0.00001 0.00001 0.00043 -0.00002 91 4YZ 0.00002 0.00006 -0.00002 0.00021 -0.00001 92 14 H 1S -0.00443 -0.00290 -0.00210 -0.00176 -0.00004 93 2S -0.00690 -0.00481 -0.00393 -0.00652 -0.00063 56 57 58 59 60 56 4YY 0.00202 57 4ZZ -0.00029 0.00208 58 4XY 0.00000 0.00000 0.00167 59 4XZ 0.00000 0.00000 0.00000 0.00118 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00069 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00005 0.00009 0.00000 -0.00004 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00001 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S -0.00002 0.00001 -0.00001 0.00000 0.00000 69 9 H 1S 0.00005 0.00000 0.00000 0.00000 0.00002 70 2S -0.00002 -0.00009 0.00000 0.00000 0.00013 71 10 H 1S 0.00001 0.00002 0.00000 0.00000 0.00006 72 2S -0.00028 0.00050 0.00000 0.00000 0.00026 73 11 H 1S -0.00105 -0.00047 0.00123 0.00276 0.00034 74 2S -0.00160 -0.00125 0.00024 0.00061 0.00007 75 12 H 1S -0.00123 0.00758 0.00003 0.00046 0.00035 76 2S -0.00323 0.00710 0.00001 0.00015 0.00007 77 13 N 1S -0.00002 0.00000 -0.00010 -0.00001 -0.00001 78 2S 0.00055 -0.00031 0.00205 0.00021 0.00017 79 2PX 0.00049 -0.00037 0.00207 0.00053 0.00050 80 2PY -0.00063 0.00005 0.00002 0.00076 0.00007 81 2PZ 0.00028 0.00012 0.00061 0.00044 0.00017 82 3S 0.00285 -0.00210 0.00185 0.00008 0.00011 83 3PX 0.00084 -0.00108 0.00038 0.00009 0.00021 84 3PY -0.00254 0.00089 0.00003 0.00050 -0.00003 85 3PZ 0.00065 -0.00043 0.00026 0.00072 0.00025 86 4XX -0.00003 -0.00002 -0.00003 -0.00007 0.00000 87 4YY -0.00004 -0.00002 -0.00003 0.00003 0.00000 88 4ZZ 0.00000 0.00004 -0.00003 -0.00001 0.00000 89 4XY 0.00002 -0.00004 0.00007 0.00004 0.00002 90 4XZ -0.00002 -0.00001 -0.00001 -0.00001 0.00002 91 4YZ 0.00001 0.00001 0.00003 0.00003 0.00001 92 14 H 1S -0.00001 0.00011 -0.00001 0.00012 0.00005 93 2S -0.00025 0.00108 -0.00012 0.00024 0.00005 61 62 63 64 65 61 5 H 1S 0.21693 62 2S 0.11337 0.15812 63 6 H 1S -0.00047 -0.00699 0.21611 64 2S -0.00735 -0.02177 0.11129 0.14884 65 7 H 1S 0.00000 0.00037 -0.00002 -0.00103 0.21483 66 2S 0.00042 0.00439 -0.00108 -0.00513 0.11364 67 8 H 1S -0.00002 -0.00101 0.00000 0.00027 -0.00050 68 2S -0.00079 -0.00232 0.00027 0.00228 -0.00725 69 9 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 70 2S 0.00002 0.00041 0.00000 -0.00013 0.00034 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00004 72 2S 0.00000 0.00000 0.00000 -0.00016 -0.00159 73 11 H 1S 0.00000 -0.00001 0.00000 -0.00001 0.00000 74 2S 0.00000 -0.00016 -0.00001 -0.00028 0.00000 75 12 H 1S 0.00000 0.00037 0.00000 0.00000 0.00000 76 2S 0.00037 0.00435 -0.00001 -0.00016 0.00000 77 13 N 1S 0.00000 0.00021 0.00000 0.00006 0.00000 78 2S -0.00011 -0.00334 -0.00007 -0.00097 0.00000 79 2PX -0.00010 -0.00136 -0.00026 -0.00509 0.00000 80 2PY 0.00004 0.00099 0.00000 -0.00038 0.00000 81 2PZ -0.00025 -0.00551 0.00000 -0.00012 0.00000 82 3S -0.00375 -0.01730 -0.00222 -0.00436 0.00003 83 3PX -0.00172 -0.00435 -0.00301 -0.01133 -0.00005 84 3PY 0.00130 0.00609 -0.00007 -0.00155 0.00006 85 3PZ -0.00389 -0.01619 -0.00007 -0.00038 -0.00004 86 4XX 0.00000 -0.00027 0.00014 0.00081 0.00000 87 4YY 0.00000 -0.00005 0.00000 -0.00010 0.00000 88 4ZZ 0.00007 0.00102 -0.00001 -0.00026 0.00000 89 4XY 0.00000 -0.00005 -0.00001 -0.00011 0.00000 90 4XZ 0.00009 0.00025 0.00000 0.00002 0.00000 91 4YZ 0.00001 -0.00005 0.00000 0.00000 0.00000 92 14 H 1S 0.00000 0.00075 -0.00003 -0.00134 0.00000 93 2S 0.00062 0.00601 -0.00096 -0.00499 0.00006 66 67 68 69 70 66 2S 0.15688 67 8 H 1S -0.00754 0.21397 68 2S -0.02015 0.11163 0.15384 69 9 H 1S 0.00034 -0.00002 -0.00115 0.21397 70 2S 0.00353 -0.00115 -0.00398 0.11163 0.15385 71 10 H 1S -0.00159 0.00000 0.00034 -0.00050 -0.00725 72 2S -0.00644 0.00034 0.00353 -0.00754 -0.02015 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00027 74 2S -0.00016 0.00000 -0.00013 0.00027 0.00228 75 12 H 1S 0.00000 0.00000 0.00002 -0.00002 -0.00079 76 2S 0.00000 0.00001 0.00041 -0.00101 -0.00232 77 13 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S -0.00001 0.00000 -0.00001 0.00000 -0.00001 79 2PX 0.00000 0.00000 0.00003 0.00000 0.00003 80 2PY 0.00033 0.00000 0.00038 0.00000 0.00038 81 2PZ 0.00005 0.00000 -0.00003 0.00000 -0.00003 82 3S -0.00017 0.00002 -0.00013 0.00002 -0.00013 83 3PX -0.00037 0.00004 0.00046 0.00004 0.00046 84 3PY 0.00311 0.00012 0.00417 0.00012 0.00417 85 3PZ 0.00022 0.00000 -0.00028 0.00000 -0.00028 86 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 87 4YY 0.00000 0.00000 0.00002 0.00000 0.00002 88 4ZZ 0.00002 0.00000 0.00000 0.00000 0.00000 89 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 90 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 92 14 H 1S 0.00012 0.00000 0.00000 0.00000 0.00000 93 2S 0.00127 -0.00001 -0.00002 -0.00001 -0.00002 71 72 73 74 75 71 10 H 1S 0.21483 72 2S 0.11364 0.15689 73 11 H 1S -0.00002 -0.00108 0.21611 74 2S -0.00103 -0.00513 0.11129 0.14884 75 12 H 1S 0.00000 0.00042 -0.00047 -0.00735 0.21693 76 2S 0.00037 0.00439 -0.00699 -0.02177 0.11337 77 13 N 1S 0.00000 0.00000 0.00000 0.00006 0.00000 78 2S 0.00000 -0.00001 -0.00007 -0.00097 -0.00011 79 2PX 0.00000 0.00000 -0.00026 -0.00509 -0.00010 80 2PY 0.00000 0.00033 0.00000 -0.00038 0.00004 81 2PZ 0.00000 0.00005 0.00000 -0.00012 -0.00025 82 3S 0.00003 -0.00017 -0.00222 -0.00436 -0.00375 83 3PX -0.00005 -0.00037 -0.00301 -0.01133 -0.00172 84 3PY 0.00006 0.00311 -0.00007 -0.00155 0.00130 85 3PZ -0.00004 0.00022 -0.00007 -0.00038 -0.00389 86 4XX 0.00000 -0.00001 0.00014 0.00081 0.00000 87 4YY 0.00000 0.00000 0.00000 -0.00010 0.00000 88 4ZZ 0.00000 0.00002 -0.00001 -0.00026 0.00007 89 4XY 0.00000 -0.00001 -0.00001 -0.00011 0.00000 90 4XZ 0.00000 0.00000 0.00000 0.00002 0.00009 91 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 92 14 H 1S 0.00000 0.00012 -0.00003 -0.00134 0.00000 93 2S 0.00006 0.00127 -0.00096 -0.00499 0.00062 76 77 78 79 80 76 2S 0.15812 77 13 N 1S 0.00021 2.06195 78 2S -0.00334 -0.02718 0.40546 79 2PX -0.00136 0.00000 0.00000 0.44633 80 2PY 0.00099 0.00000 0.00000 0.00000 0.62376 81 2PZ -0.00551 0.00000 0.00000 0.00000 0.00000 82 3S -0.01730 -0.03751 0.36948 0.00000 0.00000 83 3PX -0.00435 0.00000 0.00000 0.11190 0.00000 84 3PY 0.00609 0.00000 0.00000 0.00000 0.24774 85 3PZ -0.01619 0.00000 0.00000 0.00000 0.00000 86 4XX -0.00027 -0.00073 -0.00262 0.00000 0.00000 87 4YY -0.00005 -0.00046 -0.00997 0.00000 0.00000 88 4ZZ 0.00102 -0.00090 0.00181 0.00000 0.00000 89 4XY -0.00005 0.00000 0.00000 0.00000 0.00000 90 4XZ 0.00025 0.00000 0.00000 0.00000 0.00000 91 4YZ -0.00005 0.00000 0.00000 0.00000 0.00000 92 14 H 1S 0.00075 -0.00153 0.02333 0.00000 0.00053 93 2S 0.00601 0.00076 -0.01112 0.00000 0.00011 81 82 83 84 85 81 2PZ 0.50308 82 3S 0.00000 0.59268 83 3PX 0.00000 0.00000 0.10597 84 3PY 0.00000 0.00000 0.00000 0.37906 85 3PZ 0.13789 0.00000 0.00000 0.00000 0.14475 86 4XX 0.00000 -0.00303 0.00000 0.00000 0.00000 87 4YY 0.00000 -0.01395 0.00000 0.00000 0.00000 88 4ZZ 0.00000 0.00217 0.00000 0.00000 0.00000 89 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 14 H 1S 0.09472 0.03572 0.00000 -0.00107 0.08282 93 2S 0.04255 -0.03350 0.00000 -0.00128 0.06219 86 87 88 89 90 86 4XX 0.00120 87 4YY 0.00003 0.00228 88 4ZZ -0.00026 -0.00040 0.00274 89 4XY 0.00000 0.00000 0.00000 0.00167 90 4XZ 0.00000 0.00000 0.00000 0.00000 0.00042 91 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 14 H 1S -0.00133 -0.00137 0.01083 0.00000 0.00000 93 2S -0.00231 -0.00150 0.00713 0.00000 0.00000 91 92 93 91 4YZ 0.00111 92 14 H 1S -0.00036 0.21211 93 2S -0.00007 0.08842 0.10934 Gross orbital populations: 1 1 1 C 1S 1.99215 2 2S 0.68663 3 2PX 0.67976 4 2PY 0.66676 5 2PZ 0.72606 6 3S 0.56275 7 3PX 0.23590 8 3PY 0.22800 9 3PZ 0.33966 10 4XX 0.00576 11 4YY -0.00298 12 4ZZ 0.00832 13 4XY 0.01287 14 4XZ 0.00887 15 4YZ 0.00554 16 2 C 1S 1.99214 17 2S 0.68142 18 2PX 0.67896 19 2PY 0.69757 20 2PZ 0.71703 21 3S 0.59566 22 3PX 0.27672 23 3PY 0.28074 24 3PZ 0.33797 25 4XX -0.00278 26 4YY -0.00080 27 4ZZ 0.00610 28 4XY 0.00663 29 4XZ 0.00694 30 4YZ 0.00845 31 3 C 1S 1.99214 32 2S 0.68142 33 2PX 0.67896 34 2PY 0.69758 35 2PZ 0.71703 36 3S 0.59565 37 3PX 0.27672 38 3PY 0.28073 39 3PZ 0.33797 40 4XX -0.00278 41 4YY -0.00080 42 4ZZ 0.00610 43 4XY 0.00663 44 4XZ 0.00694 45 4YZ 0.00844 46 4 C 1S 1.99215 47 2S 0.68663 48 2PX 0.67976 49 2PY 0.66676 50 2PZ 0.72605 51 3S 0.56276 52 3PX 0.23591 53 3PY 0.22800 54 3PZ 0.33965 55 4XX 0.00576 56 4YY -0.00298 57 4ZZ 0.00832 58 4XY 0.01287 59 4XZ 0.00887 60 4YZ 0.00554 61 5 H 1S 0.53369 62 2S 0.32160 63 6 H 1S 0.53304 64 2S 0.32898 65 7 H 1S 0.53152 66 2S 0.33354 67 8 H 1S 0.52995 68 2S 0.33240 69 9 H 1S 0.52995 70 2S 0.33240 71 10 H 1S 0.53152 72 2S 0.33354 73 11 H 1S 0.53304 74 2S 0.32898 75 12 H 1S 0.53369 76 2S 0.32160 77 13 N 1S 1.99192 78 2S 0.79079 79 2PX 0.72894 80 2PY 0.94204 81 2PZ 0.80003 82 3S 0.88986 83 3PX 0.31853 84 3PY 0.63173 85 3PZ 0.41033 86 4XX -0.00091 87 4YY -0.01708 88 4ZZ 0.01599 89 4XY 0.01249 90 4XZ 0.00329 91 4YZ 0.00232 92 14 H 1S 0.51675 93 2S 0.19605 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.939098 0.356259 -0.067536 -0.084953 0.381582 0.372920 2 C 0.356259 5.117180 0.382868 -0.067536 -0.053881 -0.031886 3 C -0.067536 0.382868 5.117162 0.356273 -0.002740 0.004880 4 C -0.084953 -0.067536 0.356273 4.939097 -0.000448 0.007039 5 H 0.381582 -0.053881 -0.002740 -0.000448 0.601798 -0.036595 6 H 0.372920 -0.031886 0.004880 0.007039 -0.036595 0.587522 7 H -0.033645 0.369440 -0.034111 0.002911 0.005179 -0.007261 8 H -0.025660 0.358451 -0.031810 0.004073 -0.004141 0.002816 9 H 0.004074 -0.031808 0.358442 -0.025658 0.000435 -0.000134 10 H 0.002909 -0.034115 0.369443 -0.033649 0.000001 -0.000170 11 H 0.007039 0.004881 -0.031887 0.372920 -0.000162 -0.000290 12 H -0.000449 -0.002743 -0.053881 0.381580 0.005099 -0.000162 13 N 0.349977 -0.083106 -0.083105 0.349975 -0.048217 -0.029343 14 H -0.045583 -0.001276 -0.001276 -0.045586 0.007379 -0.007319 7 8 9 10 11 12 1 C -0.033645 -0.025660 0.004074 0.002909 0.007039 -0.000449 2 C 0.369440 0.358451 -0.031808 -0.034115 0.004881 -0.002743 3 C -0.034111 -0.031810 0.358442 0.369443 -0.031887 -0.053881 4 C 0.002911 0.004073 -0.025658 -0.033649 0.372920 0.381580 5 H 0.005179 -0.004141 0.000435 0.000001 -0.000162 0.005099 6 H -0.007261 0.002816 -0.000134 -0.000170 -0.000290 -0.000162 7 H 0.598991 -0.035445 0.004210 -0.009665 -0.000170 0.000001 8 H -0.035445 0.591078 -0.006295 0.004210 -0.000134 0.000435 9 H 0.004210 -0.006295 0.591081 -0.035444 0.002815 -0.004139 10 H -0.009665 0.004210 -0.035444 0.598998 -0.007261 0.005179 11 H -0.000170 -0.000134 0.002815 -0.007261 0.587519 -0.036593 12 H 0.000001 0.000435 -0.004139 0.005179 -0.036593 0.601800 13 N 0.003174 0.004798 0.004799 0.003172 -0.029343 -0.048215 14 H 0.001450 -0.000027 -0.000027 0.001451 -0.007318 0.007379 13 14 1 C 0.349977 -0.045583 2 C -0.083106 -0.001276 3 C -0.083105 -0.001276 4 C 0.349975 -0.045586 5 H -0.048217 0.007379 6 H -0.029343 -0.007319 7 H 0.003174 0.001450 8 H 0.004798 -0.000027 9 H 0.004799 -0.000027 10 H 0.003172 0.001451 11 H -0.029343 -0.007318 12 H -0.048215 0.007379 13 N 6.820429 0.305261 14 H 0.305261 0.498287 Mulliken atomic charges: 1 1 C -0.156033 2 C -0.282728 3 C -0.282722 4 C -0.156037 5 H 0.144712 6 H 0.137983 7 H 0.134943 8 H 0.137651 9 H 0.137650 10 H 0.134939 11 H 0.137984 12 H 0.144710 13 N -0.520256 14 H 0.287205 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.126661 2 C -0.010134 3 C -0.010133 4 C 0.126657 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 N -0.233052 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.339564 2 C 0.051414 3 C 0.051425 4 C 0.339565 5 H -0.058781 6 H -0.042291 7 H -0.052880 8 H -0.045402 9 H -0.045400 10 H -0.052885 11 H -0.042289 12 H -0.058779 13 N -0.475763 14 H 0.092502 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.238492 2 C -0.046867 3 C -0.046860 4 C 0.238497 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 N -0.383261 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 392.5072 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.1327 Z= -0.7182 Tot= 1.3412 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.1700 YY= -36.3714 ZZ= -30.0926 XY= 0.0000 XZ= 0.0000 YZ= 1.5280 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3747 YY= -3.8268 ZZ= 2.4521 XY= 0.0000 XZ= 0.0000 YZ= 1.5280 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 5.9444 ZZZ= -2.3316 XYY= -0.0002 XXY= -2.2766 XXZ= -0.9790 XZZ= 0.0002 YZZ= -2.3566 YYZ= -1.9757 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -228.6131 YYYY= -245.9020 ZZZZ= -66.0223 XXXY= 0.0003 XXXZ= -0.0004 YYYX= -0.0002 YYYZ= 6.1848 ZZZX= 0.0003 ZZZY= 3.0950 XXYY= -75.0184 XXZZ= -48.5522 YYZZ= -44.9589 XXYZ= 1.8209 YYXZ= -0.0003 ZZXY= 0.0002 N-N= 1.892312955570D+02 E-N=-8.708691793750D+02 KE= 2.104947725607D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.31035 21.96073 2 (A)--O -10.19910 15.88739 3 (A)--O -10.19909 15.88505 4 (A)--O -10.17730 15.88205 5 (A)--O -10.17712 15.88835 6 (A)--O -0.90713 1.63868 7 (A)--O -0.74767 1.50680 8 (A)--O -0.71134 1.42674 9 (A)--O -0.59482 1.37180 10 (A)--O -0.57029 1.36978 11 (A)--O -0.49753 1.04784 12 (A)--O -0.45973 1.00258 13 (A)--O -0.42298 1.16249 14 (A)--O -0.42135 1.07629 15 (A)--O -0.36485 1.42774 16 (A)--O -0.34686 1.27090 17 (A)--O -0.33598 1.25292 18 (A)--O -0.33524 1.29948 19 (A)--O -0.31710 1.14876 20 (A)--O -0.22171 1.74103 21 (A)--V 0.07398 0.89899 22 (A)--V 0.10404 0.83336 23 (A)--V 0.13700 1.10541 24 (A)--V 0.14469 1.00613 25 (A)--V 0.15637 1.13759 26 (A)--V 0.17078 1.14703 27 (A)--V 0.18037 1.28757 28 (A)--V 0.18103 1.27220 29 (A)--V 0.19597 1.45010 30 (A)--V 0.20913 1.33999 31 (A)--V 0.24552 1.63287 32 (A)--V 0.25229 1.06217 33 (A)--V 0.30303 1.57980 34 (A)--V 0.32509 1.91496 35 (A)--V 0.52237 1.73450 36 (A)--V 0.55345 1.88910 37 (A)--V 0.55920 1.97258 38 (A)--V 0.58968 1.96344 39 (A)--V 0.59153 1.81648 40 (A)--V 0.60875 2.07987 41 (A)--V 0.64920 2.44660 42 (A)--V 0.65044 2.62910 43 (A)--V 0.69051 2.15204 44 (A)--V 0.69347 2.40203 45 (A)--V 0.78117 2.21355 46 (A)--V 0.78721 1.99231 47 (A)--V 0.81781 2.71931 48 (A)--V 0.83919 2.65547 49 (A)--V 0.85057 2.76282 50 (A)--V 0.86507 2.57728 51 (A)--V 0.87391 2.69717 52 (A)--V 0.90098 2.68584 53 (A)--V 0.93152 2.75676 54 (A)--V 0.94274 2.61349 55 (A)--V 0.95013 3.03285 56 (A)--V 0.96586 2.73101 57 (A)--V 0.97025 2.00516 58 (A)--V 0.98851 2.27173 59 (A)--V 1.24048 2.28435 60 (A)--V 1.27460 2.38069 61 (A)--V 1.33435 2.28836 62 (A)--V 1.35150 2.32554 63 (A)--V 1.44294 2.43580 64 (A)--V 1.63259 2.78368 65 (A)--V 1.70814 2.97961 66 (A)--V 1.77642 3.17661 67 (A)--V 1.81944 3.02360 68 (A)--V 1.84178 2.98053 69 (A)--V 1.87337 3.34244 70 (A)--V 1.92015 3.05950 71 (A)--V 1.97135 3.37485 72 (A)--V 2.00876 3.33740 73 (A)--V 2.02796 3.42424 74 (A)--V 2.09366 3.60986 75 (A)--V 2.10434 3.42699 76 (A)--V 2.10458 3.40261 77 (A)--V 2.19009 3.44558 78 (A)--V 2.23639 3.59397 79 (A)--V 2.25221 3.60786 80 (A)--V 2.37873 3.82309 81 (A)--V 2.39995 3.73657 82 (A)--V 2.46906 3.89739 83 (A)--V 2.54342 3.95903 84 (A)--V 2.61058 4.05986 85 (A)--V 2.62188 4.22490 86 (A)--V 2.62810 4.06274 87 (A)--V 2.66583 4.26014 88 (A)--V 2.87698 4.48300 89 (A)--V 3.91673 10.15602 90 (A)--V 4.17295 10.20206 91 (A)--V 4.24853 10.29473 92 (A)--V 4.43360 10.31699 93 (A)--V 4.60408 10.66615 Total kinetic energy from orbitals= 2.104947725607D+02 Exact polarizability: 50.045 0.000 45.494 0.000 1.156 44.631 Approx polarizability: 64.224 0.000 60.373 0.000 2.502 64.567 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085739 0.000140443 0.000057746 2 6 -0.000015282 -0.000053024 -0.000086595 3 6 0.000058435 -0.000053594 -0.000065218 4 6 0.000042661 0.000140561 0.000093982 5 1 -0.000022713 -0.000055827 0.000010839 6 1 0.000035712 0.000001276 -0.000009472 7 1 -0.000006391 0.000028796 -0.000002133 8 1 0.000003822 -0.000016549 -0.000011832 9 1 0.000002947 -0.000016422 -0.000012217 10 1 0.000006557 0.000029019 0.000001670 11 1 -0.000025471 0.000001256 -0.000026859 12 1 0.000013722 -0.000055810 0.000021172 13 7 -0.000005738 -0.000113836 0.000019999 14 1 -0.000002521 0.000023713 0.000008917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140561 RMS 0.000050897 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000086( 1) 0.000140( 15) 0.000058( 29) 2 C -0.000015( 2) -0.000053( 16) -0.000087( 30) 3 C 0.000058( 3) -0.000054( 17) -0.000065( 31) 4 C 0.000043( 4) 0.000141( 18) 0.000094( 32) 5 H -0.000023( 5) -0.000056( 19) 0.000011( 33) 6 H 0.000036( 6) 0.000001( 20) -0.000009( 34) 7 H -0.000006( 7) 0.000029( 21) -0.000002( 35) 8 H 0.000004( 8) -0.000017( 22) -0.000012( 36) 9 H 0.000003( 9) -0.000016( 23) -0.000012( 37) 10 H 0.000007( 10) 0.000029( 24) 0.000002( 38) 11 H -0.000025( 11) 0.000001( 25) -0.000027( 39) 12 H 0.000014( 12) -0.000056( 26) 0.000021( 40) 13 N -0.000006( 13) -0.000114( 27) 0.000020( 41) 14 H -0.000003( 14) 0.000024( 28) 0.000009( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000140561 RMS 0.000050897 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. 93 basis functions, 176 primitive gaussians, 93 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.2312955570 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 The nuclear repulsion energy is now 189.2312955570 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) = -212.582106133 A.U. after 8 cycles Convg = 0.6088D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 93 NOA= 20 NOB= 20 NVA= 73 NVB= 73 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.18D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 46.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31036 -10.20169 -10.19652 -10.17894 -10.17551 Alpha occ. eigenvalues -- -0.90715 -0.74772 -0.71134 -0.59490 -0.57023 Alpha occ. eigenvalues -- -0.49757 -0.45980 -0.42320 -0.42114 -0.36485 Alpha occ. eigenvalues -- -0.34695 -0.33673 -0.33446 -0.31698 -0.22172 Alpha virt. eigenvalues -- 0.07382 0.10387 0.13669 0.14475 0.15610 Alpha virt. eigenvalues -- 0.17096 0.17998 0.18153 0.19621 0.20908 Alpha virt. eigenvalues -- 0.24541 0.25262 0.30307 0.32510 0.52234 Alpha virt. eigenvalues -- 0.55330 0.55914 0.58912 0.59202 0.60885 Alpha virt. eigenvalues -- 0.64894 0.65076 0.69052 0.69354 0.78114 Alpha virt. eigenvalues -- 0.78722 0.81766 0.83924 0.85047 0.86446 Alpha virt. eigenvalues -- 0.87453 0.90101 0.93125 0.94273 0.95009 Alpha virt. eigenvalues -- 0.96622 0.97032 0.98854 1.24048 1.27458 Alpha virt. eigenvalues -- 1.33435 1.35150 1.44294 1.63258 1.70813 Alpha virt. eigenvalues -- 1.77639 1.81943 1.84177 1.87337 1.92015 Alpha virt. eigenvalues -- 1.97133 2.00875 2.02794 2.09366 2.10361 Alpha virt. eigenvalues -- 2.10529 2.19009 2.23638 2.25222 2.37870 Alpha virt. eigenvalues -- 2.39994 2.46906 2.54343 2.61053 2.62187 Alpha virt. eigenvalues -- 2.62812 2.66585 2.87698 3.91672 4.17290 Alpha virt. eigenvalues -- 4.24855 4.43358 4.60410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941087 0.355349 -0.068058 -0.084954 0.380581 0.370285 2 C 0.355349 5.122503 0.382692 -0.067005 -0.054108 -0.032135 3 C -0.068058 0.382692 5.112374 0.357080 -0.002798 0.004924 4 C -0.084954 -0.067005 0.357080 4.937577 -0.000343 0.007115 5 H 0.380581 -0.054108 -0.002798 -0.000343 0.607017 -0.037877 6 H 0.370285 -0.032135 0.004924 0.007115 -0.037877 0.600613 7 H -0.033815 0.368087 -0.033761 0.002897 0.005272 -0.007440 8 H -0.025816 0.356667 -0.031471 0.004047 -0.004178 0.002928 9 H 0.004100 -0.032136 0.360154 -0.025503 0.000438 -0.000136 10 H 0.002923 -0.034455 0.370741 -0.033476 0.000001 -0.000172 11 H 0.006963 0.004838 -0.031632 0.375319 -0.000161 -0.000290 12 H -0.000547 -0.002688 -0.053665 0.382556 0.005100 -0.000163 13 N 0.351534 -0.084165 -0.082036 0.348270 -0.048298 -0.029441 14 H -0.045723 -0.001301 -0.001254 -0.045439 0.007451 -0.007446 7 8 9 10 11 12 1 C -0.033815 -0.025816 0.004100 0.002923 0.006963 -0.000547 2 C 0.368087 0.356667 -0.032136 -0.034455 0.004838 -0.002688 3 C -0.033761 -0.031471 0.360154 0.370741 -0.031632 -0.053665 4 C 0.002897 0.004047 -0.025503 -0.033476 0.375319 0.382556 5 H 0.005272 -0.004178 0.000438 0.000001 -0.000161 0.005100 6 H -0.007440 0.002928 -0.000136 -0.000172 -0.000290 -0.000163 7 H 0.605016 -0.036296 0.004201 -0.009666 -0.000169 0.000000 8 H -0.036296 0.597854 -0.006296 0.004219 -0.000132 0.000432 9 H 0.004201 -0.006296 0.584384 -0.034604 0.002706 -0.004101 10 H -0.009666 0.004219 -0.034604 0.593032 -0.007084 0.005088 11 H -0.000169 -0.000132 0.002706 -0.007084 0.574743 -0.035335 12 H 0.000000 0.000432 -0.004101 0.005088 -0.035335 0.596633 13 N 0.003219 0.004850 0.004748 0.003128 -0.029231 -0.048140 14 H 0.001451 -0.000025 -0.000029 0.001451 -0.007192 0.007307 13 14 1 C 0.351534 -0.045723 2 C -0.084165 -0.001301 3 C -0.082036 -0.001254 4 C 0.348270 -0.045439 5 H -0.048298 0.007451 6 H -0.029441 -0.007446 7 H 0.003219 0.001451 8 H 0.004850 -0.000025 9 H 0.004748 -0.000029 10 H 0.003128 0.001451 11 H -0.029231 -0.007192 12 H -0.048140 0.007307 13 N 6.820535 0.305253 14 H 0.305253 0.498282 Mulliken atomic charges: 1 1 C -0.153909 2 C -0.282142 3 C -0.283290 4 C -0.158140 5 H 0.141903 6 H 0.129233 7 H 0.131006 8 H 0.133218 9 H 0.142075 10 H 0.138875 11 H 0.146658 12 H 0.147525 13 N -0.520225 14 H 0.287214 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.117227 2 C -0.017918 3 C -0.002340 4 C 0.136042 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 N -0.233011 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.343044 2 C 0.052212 3 C 0.050614 4 C 0.336033 5 H -0.061972 6 H -0.050355 7 H -0.056485 8 H -0.049700 9 H -0.041099 10 H -0.049270 11 H -0.034264 12 H -0.055569 13 N -0.475708 14 H 0.092520 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.230716 2 C -0.053973 3 C -0.039755 4 C 0.246200 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 N -0.383189 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 392.5087 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2404 Y= 1.1327 Z= -0.7181 Tot= 1.3625 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.1715 YY= -36.3716 ZZ= -30.0929 XY= -0.0024 XZ= 0.0102 YZ= 1.5279 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3738 YY= -3.8263 ZZ= 2.4525 XY= -0.0024 XZ= 0.0102 YZ= 1.5279 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1946 YYY= 5.9438 ZZZ= -2.3316 XYY= -0.4136 XXY= -2.2758 XXZ= -0.9783 XZZ= -0.2359 YZZ= -2.3567 YYZ= -1.9757 XYZ= -0.0158 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -228.6286 YYYY= -245.9035 ZZZZ= -66.0236 XXXY= 0.2239 XXXZ= 0.1234 YYYX= -0.1868 YYYZ= 6.1844 ZZZX= -0.0312 ZZZY= 3.0950 XXYY= -75.0213 XXZZ= -48.5541 YYZZ= -44.9595 XXYZ= 1.8201 YYXZ= 0.0081 ZZXY= -0.0457 N-N= 1.892312955570D+02 E-N=-8.708690085549D+02 KE= 2.104947854260D+02 Exact polarizability: 50.047 0.018 45.494 -0.021 1.157 44.630 Approx polarizability: 64.232 0.066 60.376 -0.025 2.503 64.569 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000580025 0.000014722 -0.000157852 2 6 -0.000022623 -0.000081133 0.000030617 3 6 -0.000109289 -0.000091772 -0.000113325 4 6 -0.000701806 0.000190790 0.000419925 5 1 -0.000015511 0.000032086 0.000104805 6 1 0.000229526 -0.000130026 -0.000180013 7 1 0.000067856 0.000031880 -0.000130368 8 1 0.000041357 0.000126966 0.000125089 9 1 0.000033865 -0.000153118 -0.000149376 10 1 0.000047510 -0.000021944 0.000182954 11 1 0.000265444 0.000087661 0.000180493 12 1 -0.000059615 -0.000017894 -0.000216109 13 7 0.000908481 -0.000000897 -0.000117444 14 1 -0.000105170 0.000012679 0.000020602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000908481 RMS 0.000237728 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. 93 basis functions, 176 primitive gaussians, 93 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.2312955570 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 The nuclear repulsion energy is now 189.2312955570 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) = -212.582106099 A.U. after 8 cycles Convg = 0.6087D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 93 NOA= 20 NOB= 20 NVA= 73 NVB= 73 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.18D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 46.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31036 -10.20169 -10.19652 -10.17894 -10.17551 Alpha occ. eigenvalues -- -0.90715 -0.74772 -0.71134 -0.59490 -0.57023 Alpha occ. eigenvalues -- -0.49757 -0.45980 -0.42320 -0.42114 -0.36485 Alpha occ. eigenvalues -- -0.34695 -0.33673 -0.33446 -0.31698 -0.22172 Alpha virt. eigenvalues -- 0.07382 0.10387 0.13669 0.14475 0.15610 Alpha virt. eigenvalues -- 0.17095 0.17998 0.18153 0.19621 0.20908 Alpha virt. eigenvalues -- 0.24541 0.25263 0.30307 0.32510 0.52234 Alpha virt. eigenvalues -- 0.55330 0.55913 0.58912 0.59203 0.60885 Alpha virt. eigenvalues -- 0.64894 0.65076 0.69052 0.69354 0.78113 Alpha virt. eigenvalues -- 0.78722 0.81766 0.83924 0.85047 0.86446 Alpha virt. eigenvalues -- 0.87453 0.90101 0.93125 0.94273 0.95008 Alpha virt. eigenvalues -- 0.96623 0.97032 0.98854 1.24047 1.27458 Alpha virt. eigenvalues -- 1.33435 1.35150 1.44294 1.63259 1.70813 Alpha virt. eigenvalues -- 1.77639 1.81943 1.84177 1.87337 1.92015 Alpha virt. eigenvalues -- 1.97133 2.00875 2.02794 2.09366 2.10360 Alpha virt. eigenvalues -- 2.10530 2.19009 2.23638 2.25222 2.37870 Alpha virt. eigenvalues -- 2.39994 2.46906 2.54343 2.61053 2.62187 Alpha virt. eigenvalues -- 2.62812 2.66585 2.87698 3.91672 4.17290 Alpha virt. eigenvalues -- 4.24855 4.43358 4.60410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.937578 0.357066 -0.067005 -0.084953 0.382558 0.375318 2 C 0.357066 5.112392 0.382692 -0.068058 -0.053665 -0.031631 3 C -0.067005 0.382692 5.122485 0.355363 -0.002685 0.004837 4 C -0.084953 -0.068058 0.355363 4.941085 -0.000547 0.006963 5 H 0.382558 -0.053665 -0.002685 -0.000547 0.596630 -0.035336 6 H 0.375318 -0.031631 0.004837 0.006963 -0.035336 0.574746 7 H -0.033471 0.370739 -0.034450 0.002925 0.005087 -0.007085 8 H -0.025506 0.360162 -0.032138 0.004098 -0.004103 0.002707 9 H 0.004049 -0.031470 0.356658 -0.025814 0.000431 -0.000132 10 H 0.002895 -0.033765 0.368090 -0.033819 0.000000 -0.000169 11 H 0.007115 0.004925 -0.032136 0.370285 -0.000163 -0.000290 12 H -0.000344 -0.002800 -0.054108 0.380579 0.005100 -0.000161 13 N 0.348272 -0.082037 -0.084164 0.351531 -0.048141 -0.029231 14 H -0.045436 -0.001254 -0.001301 -0.045726 0.007307 -0.007193 7 8 9 10 11 12 1 C -0.033471 -0.025506 0.004049 0.002895 0.007115 -0.000344 2 C 0.370739 0.360162 -0.031470 -0.033765 0.004925 -0.002800 3 C -0.034450 -0.032138 0.356658 0.368090 -0.032136 -0.054108 4 C 0.002925 0.004098 -0.025814 -0.033819 0.370285 0.380579 5 H 0.005087 -0.004103 0.000431 0.000000 -0.000163 0.005100 6 H -0.007085 0.002707 -0.000132 -0.000169 -0.000290 -0.000161 7 H 0.593023 -0.034605 0.004218 -0.009666 -0.000172 0.000001 8 H -0.034605 0.584383 -0.006296 0.004202 -0.000136 0.000439 9 H 0.004218 -0.006296 0.597858 -0.036295 0.002927 -0.004176 10 H -0.009666 0.004202 -0.036295 0.605023 -0.007440 0.005272 11 H -0.000172 -0.000136 0.002927 -0.007440 0.600611 -0.037875 12 H 0.000001 0.000439 -0.004176 0.005272 -0.037875 0.607017 13 N 0.003129 0.004747 0.004851 0.003218 -0.029441 -0.048296 14 H 0.001449 -0.000029 -0.000025 0.001452 -0.007445 0.007452 13 14 1 C 0.348272 -0.045436 2 C -0.082037 -0.001254 3 C -0.084164 -0.001301 4 C 0.351531 -0.045726 5 H -0.048141 0.007307 6 H -0.029231 -0.007193 7 H 0.003129 0.001449 8 H 0.004747 -0.000029 9 H 0.004851 -0.000025 10 H 0.003218 0.001452 11 H -0.029441 -0.007445 12 H -0.048296 0.007452 13 N 6.820535 0.305253 14 H 0.305253 0.498283 Mulliken atomic charges: 1 1 C -0.158137 2 C -0.283296 3 C -0.282137 4 C -0.153912 5 H 0.147528 6 H 0.146656 7 H 0.138879 8 H 0.142076 9 H 0.133216 10 H 0.131004 11 H 0.129233 12 H 0.141902 13 N -0.520225 14 H 0.287213 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.136047 2 C -0.002341 3 C -0.017917 4 C 0.117222 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 N -0.233011 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.336032 2 C 0.050604 3 C 0.052223 4 C 0.343045 5 H -0.055570 6 H -0.034266 7 H -0.049264 8 H -0.041102 9 H -0.049699 10 H -0.056490 11 H -0.050354 12 H -0.061970 13 N -0.475709 14 H 0.092519 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.246196 2 C -0.039762 3 C -0.053965 4 C 0.230721 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 N -0.383189 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 392.5087 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2404 Y= 1.1327 Z= -0.7181 Tot= 1.3625 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.1715 YY= -36.3716 ZZ= -30.0928 XY= 0.0025 XZ= -0.0102 YZ= 1.5279 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3738 YY= -3.8263 ZZ= 2.4525 XY= 0.0025 XZ= -0.0102 YZ= 1.5279 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1941 YYY= 5.9438 ZZZ= -2.3316 XYY= 0.4132 XXY= -2.2758 XXZ= -0.9783 XZZ= 0.2362 YZZ= -2.3567 YYZ= -1.9757 XYZ= 0.0153 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -228.6287 YYYY= -245.9035 ZZZZ= -66.0236 XXXY= -0.2232 XXXZ= -0.1242 YYYX= 0.1865 YYYZ= 6.1844 ZZZX= 0.0319 ZZZY= 3.0950 XXYY= -75.0213 XXZZ= -48.5541 YYZZ= -44.9595 XXYZ= 1.8201 YYXZ= -0.0086 ZZXY= 0.0461 N-N= 1.892312955570D+02 E-N=-8.708690086290D+02 KE= 2.104947854765D+02 Exact polarizability: 50.047 -0.018 45.494 0.021 1.157 44.630 Approx polarizability: 64.232 -0.066 60.376 0.025 2.503 64.569 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000701796 0.000191010 0.000419752 2 6 0.000109261 -0.000092074 -0.000112672 3 6 0.000022645 -0.000080804 0.000030010 4 6 0.000579937 0.000014492 -0.000157721 5 1 0.000059483 -0.000017851 -0.000216179 6 1 -0.000265332 0.000087634 0.000180546 7 1 -0.000047561 -0.000022148 0.000182764 8 1 -0.000033771 -0.000152951 -0.000149538 9 1 -0.000041326 0.000126914 0.000125219 10 1 -0.000067870 0.000031976 -0.000130155 11 1 -0.000229478 -0.000130057 -0.000179995 12 1 0.000015444 0.000032092 0.000104771 13 7 -0.000908372 -0.000000917 -0.000117381 14 1 0.000105143 0.000012685 0.000020580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000908372 RMS 0.000237688 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. 93 basis functions, 176 primitive gaussians, 93 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.2312955570 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 The nuclear repulsion energy is now 189.2312955570 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) = -212.581255935 A.U. after 8 cycles Convg = 0.8165D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 93 NOA= 20 NOB= 20 NVA= 73 NVB= 73 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.33D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 46.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30852 -10.19839 -10.19838 -10.17981 -10.17963 Alpha occ. eigenvalues -- -0.90606 -0.74924 -0.71134 -0.59431 -0.57180 Alpha occ. eigenvalues -- -0.49688 -0.46135 -0.42398 -0.42121 -0.36422 Alpha occ. eigenvalues -- -0.34699 -0.33707 -0.33622 -0.31885 -0.21989 Alpha virt. eigenvalues -- 0.07391 0.10206 0.13656 0.14347 0.15654 Alpha virt. eigenvalues -- 0.17095 0.17937 0.18085 0.19454 0.20897 Alpha virt. eigenvalues -- 0.24575 0.24969 0.30246 0.32458 0.52147 Alpha virt. eigenvalues -- 0.55417 0.55801 0.58712 0.59098 0.60892 Alpha virt. eigenvalues -- 0.64831 0.64983 0.69116 0.69248 0.78268 Alpha virt. eigenvalues -- 0.78626 0.81847 0.83960 0.85177 0.86210 Alpha virt. eigenvalues -- 0.87095 0.90107 0.93072 0.94125 0.95263 Alpha virt. eigenvalues -- 0.96522 0.96942 0.98970 1.24149 1.27397 Alpha virt. eigenvalues -- 1.33383 1.35119 1.44341 1.63240 1.70738 Alpha virt. eigenvalues -- 1.77519 1.81889 1.84097 1.87351 1.91936 Alpha virt. eigenvalues -- 1.97014 2.00815 2.02831 2.09467 2.10358 Alpha virt. eigenvalues -- 2.10445 2.18954 2.23641 2.25189 2.37730 Alpha virt. eigenvalues -- 2.40060 2.46990 2.54182 2.61122 2.62278 Alpha virt. eigenvalues -- 2.62672 2.66525 2.87754 3.91871 4.17112 Alpha virt. eigenvalues -- 4.24828 4.43384 4.60251 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.936584 0.354009 -0.068604 -0.083932 0.382332 0.373777 2 C 0.354009 5.126063 0.382883 -0.068604 -0.054669 -0.032273 3 C -0.068604 0.382883 5.126045 0.354024 -0.002781 0.004896 4 C -0.083932 -0.068604 0.354024 4.936583 -0.000389 0.006990 5 H 0.382332 -0.054669 -0.002781 -0.000389 0.599189 -0.036045 6 H 0.373777 -0.032273 0.004896 0.006990 -0.036045 0.582838 7 H -0.033188 0.367835 -0.034192 0.002906 0.005212 -0.007262 8 H -0.025148 0.355507 -0.032185 0.004162 -0.004095 0.002840 9 H 0.004163 -0.032184 0.355498 -0.025146 0.000453 -0.000135 10 H 0.002905 -0.034196 0.367838 -0.033193 0.000002 -0.000169 11 H 0.006990 0.004896 -0.032274 0.373778 -0.000161 -0.000287 12 H -0.000389 -0.002783 -0.054669 0.382329 0.005108 -0.000161 13 N 0.351722 -0.082918 -0.082917 0.351720 -0.048140 -0.028985 14 H -0.045439 -0.001345 -0.001345 -0.045442 0.007329 -0.007255 7 8 9 10 11 12 1 C -0.033188 -0.025148 0.004163 0.002905 0.006990 -0.000389 2 C 0.367835 0.355507 -0.032184 -0.034196 0.004896 -0.002783 3 C -0.034192 -0.032185 0.355498 0.367838 -0.032274 -0.054669 4 C 0.002906 0.004162 -0.025146 -0.033193 0.373778 0.382329 5 H 0.005212 -0.004095 0.000453 0.000002 -0.000161 0.005108 6 H -0.007262 0.002840 -0.000135 -0.000169 -0.000287 -0.000161 7 H 0.604833 -0.036466 0.004333 -0.009828 -0.000169 0.000002 8 H -0.036466 0.601132 -0.006367 0.004334 -0.000135 0.000453 9 H 0.004333 -0.006367 0.601136 -0.036465 0.002839 -0.004093 10 H -0.009828 0.004334 -0.036465 0.604838 -0.007262 0.005212 11 H -0.000169 -0.000135 0.002839 -0.007262 0.582835 -0.036044 12 H 0.000002 0.000453 -0.004093 0.005212 -0.036044 0.599191 13 N 0.003197 0.004854 0.004855 0.003196 -0.028985 -0.048139 14 H 0.001461 -0.000023 -0.000023 0.001463 -0.007254 0.007330 13 14 1 C 0.351722 -0.045439 2 C -0.082918 -0.001345 3 C -0.082917 -0.001345 4 C 0.351720 -0.045442 5 H -0.048140 0.007329 6 H -0.028985 -0.007255 7 H 0.003197 0.001461 8 H 0.004854 -0.000023 9 H 0.004855 -0.000023 10 H 0.003196 0.001463 11 H -0.028985 -0.007254 12 H -0.048139 0.007330 13 N 6.808430 0.306043 14 H 0.306043 0.495254 Mulliken atomic charges: 1 1 C -0.155783 2 C -0.282223 3 C -0.282217 4 C -0.155786 5 H 0.146654 6 H 0.141231 7 H 0.131328 8 H 0.131138 9 H 0.131135 10 H 0.131326 11 H 0.141233 12 H 0.146651 13 N -0.513932 14 H 0.289245 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.132102 2 C -0.019757 3 C -0.019756 4 C 0.132098 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 N -0.224686 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.338911 2 C 0.053010 3 C 0.053022 4 C 0.338911 5 H -0.056795 6 H -0.039046 7 H -0.056474 8 H -0.051549 9 H -0.051548 10 H -0.056478 11 H -0.039044 12 H -0.056793 13 N -0.471524 14 H 0.095396 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.243070 2 C -0.055013 3 C -0.055004 4 C 0.243074 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 N -0.376127 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 392.5698 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.9138 Z= -0.7238 Tot= 1.1658 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.1527 YY= -36.4611 ZZ= -30.1043 XY= 0.0000 XZ= 0.0000 YZ= 1.5266 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4200 YY= -3.8884 ZZ= 2.4684 XY= 0.0000 XZ= 0.0000 YZ= 1.5266 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 5.0148 ZZZ= -2.3081 XYY= -0.0002 XXY= -2.6812 XXZ= -0.9931 XZZ= 0.0002 YZZ= -2.5800 YYZ= -2.0228 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -228.2858 YYYY= -246.6074 ZZZZ= -66.0387 XXXY= 0.0003 XXXZ= -0.0004 YYYX= -0.0002 YYYZ= 6.1491 ZZZX= 0.0003 ZZZY= 3.1122 XXYY= -75.1970 XXZZ= -48.5798 YYZZ= -45.1085 XXYZ= 1.7869 YYXZ= -0.0003 ZZXY= 0.0002 N-N= 1.892312955570D+02 E-N=-8.708550878688D+02 KE= 2.104950810113D+02 Exact polarizability: 50.062 0.000 45.650 0.000 1.187 44.663 Approx polarizability: 64.271 0.000 60.659 0.000 2.561 64.619 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064270 -0.000652289 0.000179440 2 6 -0.000098505 -0.000041841 -0.000106139 3 6 0.000098527 -0.000041554 -0.000106759 4 6 0.000064218 -0.000652548 0.000179595 5 1 0.000015544 0.000047699 -0.000129364 6 1 -0.000136419 -0.000009179 0.000071746 7 1 0.000060040 0.000020694 -0.000134486 8 1 0.000100486 0.000128971 0.000179337 9 1 -0.000100483 0.000128915 0.000179455 10 1 -0.000060010 0.000020793 -0.000134243 11 1 0.000136515 -0.000009176 0.000071713 12 1 -0.000015666 0.000047670 -0.000129323 13 7 0.000000031 0.001551283 -0.000255627 14 1 -0.000000010 -0.000539438 0.000134655 ------------------------------------------------------------------- Cartesian Forces: Max 0.001551283 RMS 0.000308556 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. 93 basis functions, 176 primitive gaussians, 93 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.2312955570 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 The nuclear repulsion energy is now 189.2312955570 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) = -212.582940048 A.U. after 8 cycles Convg = 0.8198D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 93 NOA= 20 NOB= 20 NVA= 73 NVB= 73 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.24D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 46.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31220 -10.19983 -10.19982 -10.17481 -10.17463 Alpha occ. eigenvalues -- -0.90824 -0.74614 -0.71139 -0.59534 -0.56878 Alpha occ. eigenvalues -- -0.49824 -0.45818 -0.42196 -0.42155 -0.36558 Alpha occ. eigenvalues -- -0.34688 -0.33468 -0.33421 -0.31528 -0.22355 Alpha virt. eigenvalues -- 0.07374 0.10578 0.13736 0.14546 0.15654 Alpha virt. eigenvalues -- 0.17060 0.18136 0.18136 0.19757 0.20928 Alpha virt. eigenvalues -- 0.24536 0.25506 0.30358 0.32566 0.52322 Alpha virt. eigenvalues -- 0.55272 0.56028 0.59197 0.59218 0.60863 Alpha virt. eigenvalues -- 0.64864 0.65265 0.68981 0.69448 0.77972 Alpha virt. eigenvalues -- 0.78813 0.81708 0.83866 0.84939 0.86798 Alpha virt. eigenvalues -- 0.87697 0.90074 0.93242 0.94367 0.94770 Alpha virt. eigenvalues -- 0.96707 0.97111 0.98737 1.23947 1.27521 Alpha virt. eigenvalues -- 1.33486 1.35181 1.44247 1.63277 1.70889 Alpha virt. eigenvalues -- 1.77762 1.81999 1.84256 1.87321 1.92093 Alpha virt. eigenvalues -- 1.97250 2.00939 2.02759 2.09264 2.10468 Alpha virt. eigenvalues -- 2.10510 2.19065 2.23637 2.25253 2.38015 Alpha virt. eigenvalues -- 2.39929 2.46820 2.54503 2.60987 2.62106 Alpha virt. eigenvalues -- 2.62946 2.66639 2.87643 3.91473 4.17475 Alpha virt. eigenvalues -- 4.24876 4.43336 4.60566 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.942083 0.358124 -0.066472 -0.085954 0.380819 0.372027 2 C 0.358124 5.108940 0.382814 -0.066471 -0.053096 -0.031491 3 C -0.066472 0.382814 5.108924 0.358137 -0.002702 0.004865 4 C -0.085954 -0.066471 0.358137 4.942082 -0.000508 0.007090 5 H 0.380819 -0.053096 -0.002702 -0.000508 0.604418 -0.037152 6 H 0.372027 -0.031491 0.004865 0.007090 -0.037152 0.592244 7 H -0.034088 0.370981 -0.034033 0.002916 0.005147 -0.007262 8 H -0.026140 0.361201 -0.031443 0.003990 -0.004184 0.002792 9 H 0.003991 -0.031441 0.361193 -0.026138 0.000417 -0.000133 10 H 0.002915 -0.034037 0.370984 -0.034093 0.000000 -0.000172 11 H 0.007090 0.004865 -0.031492 0.372027 -0.000164 -0.000292 12 H -0.000508 -0.002705 -0.053096 0.380817 0.005090 -0.000164 13 N 0.348137 -0.083280 -0.083280 0.348134 -0.048295 -0.029705 14 H -0.045724 -0.001206 -0.001205 -0.045726 0.007428 -0.007384 7 8 9 10 11 12 1 C -0.034088 -0.026140 0.003991 0.002915 0.007090 -0.000508 2 C 0.370981 0.361201 -0.031441 -0.034037 0.004865 -0.002705 3 C -0.034033 -0.031443 0.361193 0.370984 -0.031492 -0.053096 4 C 0.002916 0.003990 -0.026138 -0.034093 0.372027 0.380817 5 H 0.005147 -0.004184 0.000417 0.000000 -0.000164 0.005090 6 H -0.007262 0.002792 -0.000133 -0.000172 -0.000292 -0.000164 7 H 0.593212 -0.034434 0.004089 -0.009502 -0.000172 0.000000 8 H -0.034434 0.581229 -0.006217 0.004090 -0.000133 0.000418 9 H 0.004089 -0.006217 0.581230 -0.034434 0.002792 -0.004182 10 H -0.009502 0.004090 -0.034434 0.593222 -0.007261 0.005147 11 H -0.000172 -0.000133 0.002792 -0.007261 0.592242 -0.037151 12 H 0.000000 0.000418 -0.004182 0.005147 -0.037151 0.604419 13 N 0.003152 0.004743 0.004744 0.003151 -0.029705 -0.048294 14 H 0.001439 -0.000032 -0.000032 0.001441 -0.007383 0.007428 13 14 1 C 0.348137 -0.045724 2 C -0.083280 -0.001206 3 C -0.083280 -0.001205 4 C 0.348134 -0.045726 5 H -0.048295 0.007428 6 H -0.029705 -0.007384 7 H 0.003152 0.001439 8 H 0.004743 -0.000032 9 H 0.004744 -0.000032 10 H 0.003151 0.001441 11 H -0.029705 -0.007383 12 H -0.048294 0.007428 13 N 6.832591 0.304455 14 H 0.304455 0.501331 Mulliken atomic charges: 1 1 C -0.156301 2 C -0.283199 3 C -0.283193 4 C -0.156305 5 H 0.142782 6 H 0.134736 7 H 0.138554 8 H 0.144121 9 H 0.144120 10 H 0.138549 11 H 0.134736 12 H 0.142781 13 N -0.526549 14 H 0.285169 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.121217 2 C -0.000525 3 C -0.000524 4 C 0.121212 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 N -0.241381 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.340110 2 C 0.049862 3 C 0.049872 4 C 0.340111 5 H -0.060731 6 H -0.045499 7 H -0.049280 8 H -0.039304 9 H -0.039301 10 H -0.049287 11 H -0.045497 12 H -0.060729 13 N -0.479960 14 H 0.089634 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.233880 2 C -0.038722 3 C -0.038716 4 C 0.233885 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 N -0.390327 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 392.4469 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.3509 Z= -0.7127 Tot= 1.5273 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.1880 YY= -36.2832 ZZ= -30.0815 XY= 0.0000 XZ= 0.0000 YZ= 1.5290 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3296 YY= -3.7656 ZZ= 2.4361 XY= 0.0000 XZ= 0.0000 YZ= 1.5290 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 6.8689 ZZZ= -2.3552 XYY= -0.0002 XXY= -1.8730 XXZ= -0.9651 XZZ= 0.0002 YZZ= -2.1344 YYZ= -1.9295 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -228.9460 YYYY= -245.2109 ZZZZ= -66.0087 XXXY= 0.0003 XXXZ= -0.0004 YYYX= -0.0002 YYYZ= 6.2179 ZZZX= 0.0003 ZZZY= 3.0770 XXYY= -74.8447 XXZZ= -48.5263 YYZZ= -44.8126 XXYZ= 1.8538 YYXZ= -0.0003 ZZXY= 0.0002 N-N= 1.892312955570D+02 E-N=-8.708829948253D+02 KE= 2.104944813900D+02 Exact polarizability: 50.026 0.000 45.345 0.000 1.126 44.598 Approx polarizability: 64.182 0.000 60.110 0.000 2.446 64.519 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000200710 0.000843762 0.000076500 2 6 0.000172529 -0.000128079 0.000021715 3 6 -0.000172556 -0.000127739 0.000021073 4 6 -0.000200757 0.000843570 0.000076648 5 1 0.000021044 -0.000034701 0.000017376 6 1 0.000076010 -0.000033717 -0.000066028 7 1 -0.000044579 -0.000005500 0.000187365 8 1 -0.000097143 -0.000141482 -0.000201281 9 1 0.000097267 -0.000141641 -0.000201107 10 1 0.000044481 -0.000005301 0.000187526 11 1 -0.000075943 -0.000033723 -0.000066031 12 1 -0.000021123 -0.000034707 0.000017372 13 7 0.000000077 -0.001561001 0.000023366 14 1 -0.000000017 0.000560258 -0.000094494 ------------------------------------------------------------------- Cartesian Forces: Max 0.001561001 RMS 0.000331296 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. 93 basis functions, 176 primitive gaussians, 93 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.2312955570 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 The nuclear repulsion energy is now 189.2312955570 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) = -212.582630396 A.U. after 8 cycles Convg = 0.7099D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 93 NOA= 20 NOB= 20 NVA= 73 NVB= 73 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.94D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 46.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30992 -10.19954 -10.19953 -10.17713 -10.17695 Alpha occ. eigenvalues -- -0.90692 -0.74746 -0.71156 -0.59498 -0.57023 Alpha occ. eigenvalues -- -0.49722 -0.46008 -0.42246 -0.42188 -0.36486 Alpha occ. eigenvalues -- -0.34724 -0.33579 -0.33546 -0.31698 -0.22169 Alpha virt. eigenvalues -- 0.07573 0.10244 0.13952 0.14382 0.15527 Alpha virt. eigenvalues -- 0.17094 0.18010 0.18112 0.19569 0.20875 Alpha virt. eigenvalues -- 0.24582 0.25227 0.30293 0.32494 0.52230 Alpha virt. eigenvalues -- 0.55317 0.55920 0.58985 0.59132 0.60826 Alpha virt. eigenvalues -- 0.64896 0.65052 0.69076 0.69364 0.78144 Alpha virt. eigenvalues -- 0.78659 0.81709 0.83890 0.85086 0.86576 Alpha virt. eigenvalues -- 0.87388 0.90089 0.93158 0.94282 0.95152 Alpha virt. eigenvalues -- 0.96523 0.97007 0.98814 1.24041 1.27474 Alpha virt. eigenvalues -- 1.33405 1.35157 1.44274 1.63273 1.70857 Alpha virt. eigenvalues -- 1.77635 1.81975 1.84126 1.87322 1.92020 Alpha virt. eigenvalues -- 1.97132 2.00887 2.02782 2.09344 2.10438 Alpha virt. eigenvalues -- 2.10444 2.19008 2.23634 2.25204 2.37874 Alpha virt. eigenvalues -- 2.39984 2.46911 2.54349 2.61052 2.62188 Alpha virt. eigenvalues -- 2.62812 2.66586 2.87698 3.91708 4.17307 Alpha virt. eigenvalues -- 4.24824 4.43333 4.60407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.938835 0.356453 -0.067547 -0.086024 0.379424 0.373858 2 C 0.356453 5.116542 0.383378 -0.067547 -0.054777 -0.031358 3 C -0.067547 0.383378 5.116524 0.356467 -0.002737 0.004787 4 C -0.086024 -0.067547 0.356467 4.938834 -0.000489 0.007037 5 H 0.379424 -0.054777 -0.002737 -0.000489 0.614985 -0.037118 6 H 0.373858 -0.031358 0.004787 0.007037 -0.037118 0.581972 7 H -0.033054 0.371525 -0.033511 0.002835 0.005183 -0.007137 8 H -0.026261 0.356763 -0.032420 0.004189 -0.004229 0.002834 9 H 0.004190 -0.032418 0.356755 -0.026259 0.000445 -0.000135 10 H 0.002834 -0.033515 0.371528 -0.033059 0.000000 -0.000165 11 H 0.007037 0.004788 -0.031359 0.373858 -0.000165 -0.000283 12 H -0.000489 -0.002739 -0.054777 0.379421 0.005274 -0.000165 13 N 0.350612 -0.082914 -0.082913 0.350609 -0.049055 -0.028915 14 H -0.045028 -0.001188 -0.001188 -0.045031 0.007357 -0.007171 7 8 9 10 11 12 1 C -0.033054 -0.026261 0.004190 0.002834 0.007037 -0.000489 2 C 0.371525 0.356763 -0.032418 -0.033515 0.004788 -0.002739 3 C -0.033511 -0.032420 0.356755 0.371528 -0.031359 -0.054777 4 C 0.002835 0.004189 -0.026259 -0.033059 0.373858 0.379421 5 H 0.005183 -0.004229 0.000445 0.000000 -0.000165 0.005274 6 H -0.007137 0.002834 -0.000135 -0.000165 -0.000283 -0.000165 7 H 0.587430 -0.035245 0.004190 -0.009401 -0.000165 0.000000 8 H -0.035245 0.599929 -0.006422 0.004191 -0.000135 0.000445 9 H 0.004190 -0.006422 0.599929 -0.035244 0.002833 -0.004227 10 H -0.009401 0.004191 -0.035244 0.587436 -0.007137 0.005183 11 H -0.000165 -0.000135 0.002833 -0.007137 0.581971 -0.037117 12 H 0.000000 0.000445 -0.004227 0.005183 -0.037117 0.614987 13 N 0.003098 0.004861 0.004862 0.003097 -0.028915 -0.049053 14 H 0.001391 -0.000029 -0.000029 0.001392 -0.007170 0.007358 13 14 1 C 0.350612 -0.045028 2 C -0.082914 -0.001188 3 C -0.082913 -0.001188 4 C 0.350609 -0.045031 5 H -0.049055 0.007357 6 H -0.028915 -0.007171 7 H 0.003098 0.001391 8 H 0.004861 -0.000029 9 H 0.004862 -0.000029 10 H 0.003097 0.001392 11 H -0.028915 -0.007170 12 H -0.049053 0.007358 13 N 6.819484 0.307393 14 H 0.307393 0.488527 Mulliken atomic charges: 1 1 C -0.154840 2 C -0.282993 3 C -0.282988 4 C -0.154843 5 H 0.135903 6 H 0.141960 7 H 0.142861 8 H 0.131530 9 H 0.131530 10 H 0.142858 11 H 0.141960 12 H 0.135900 13 N -0.522251 14 H 0.293414 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.123023 2 C -0.008603 3 C -0.008600 4 C 0.123017 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 N -0.228838 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.341370 2 C 0.051076 3 C 0.051086 4 C 0.341371 5 H -0.066079 6 H -0.039617 7 H -0.046835 8 H -0.049925 9 H -0.049922 10 H -0.046839 11 H -0.039617 12 H -0.066078 13 N -0.479836 14 H 0.099846 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.235673 2 C -0.045684 3 C -0.045675 4 C 0.235677 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 N -0.379990 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 392.5068 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.1271 Z= -0.9325 Tot= 1.4629 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.1612 YY= -36.3616 ZZ= -30.1106 XY= 0.0000 XZ= 0.0000 YZ= 1.5004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3832 YY= -3.8171 ZZ= 2.4339 XY= 0.0000 XZ= 0.0000 YZ= 1.5004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 5.8517 ZZZ= -2.9095 XYY= -0.0002 XXY= -2.2964 XXZ= -1.3836 XZZ= 0.0001 YZZ= -2.3060 YYZ= -2.3605 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -228.3647 YYYY= -245.9439 ZZZZ= -66.1395 XXXY= 0.0003 XXXZ= -0.0004 YYYX= -0.0002 YYYZ= 5.9432 ZZZX= 0.0004 ZZZY= 3.0889 XXYY= -75.0263 XXZZ= -48.6676 YYZZ= -44.8778 XXYZ= 1.7509 YYXZ= -0.0003 ZZXY= 0.0002 N-N= 1.892312955570D+02 E-N=-8.708687268394D+02 KE= 2.104936654659D+02 Exact polarizability: 50.023 0.000 45.524 0.000 1.189 44.629 Approx polarizability: 64.207 0.000 60.436 0.000 2.571 64.550 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003170 0.000063979 -0.000418163 2 6 0.000057540 -0.000148053 -0.000305167 3 6 -0.000057526 -0.000147783 -0.000305800 4 6 -0.000003250 0.000063740 -0.000418026 5 1 0.000060403 -0.000029114 0.000285064 6 1 -0.000128942 0.000027148 -0.000017790 7 1 -0.000080887 -0.000081093 0.000247915 8 1 0.000085101 0.000122086 0.000075428 9 1 -0.000085030 0.000121972 0.000075474 10 1 0.000080834 -0.000080893 0.000248215 11 1 0.000128993 0.000027135 -0.000017852 12 1 -0.000060451 -0.000029114 0.000285117 13 7 0.000000048 0.000295430 0.000128007 14 1 -0.000000002 -0.000205440 0.000137579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418163 RMS 0.000167007 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. 93 basis functions, 176 primitive gaussians, 93 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.2312955570 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 The nuclear repulsion energy is now 189.2312955570 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) = -212.581562502 A.U. after 8 cycles Convg = 0.7958D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 93 NOA= 20 NOB= 20 NVA= 73 NVB= 73 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 8.55D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 46.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31080 -10.19868 -10.19867 -10.17750 -10.17732 Alpha occ. eigenvalues -- -0.90737 -0.74792 -0.71115 -0.59469 -0.57037 Alpha occ. eigenvalues -- -0.49786 -0.45940 -0.42352 -0.42084 -0.36487 Alpha occ. eigenvalues -- -0.34649 -0.33619 -0.33504 -0.31722 -0.22176 Alpha virt. eigenvalues -- 0.07204 0.10574 0.13442 0.14517 0.15728 Alpha virt. eigenvalues -- 0.17074 0.18077 0.18109 0.19612 0.20962 Alpha virt. eigenvalues -- 0.24524 0.25248 0.30313 0.32524 0.52242 Alpha virt. eigenvalues -- 0.55372 0.55917 0.58948 0.59173 0.60924 Alpha virt. eigenvalues -- 0.64944 0.65035 0.69024 0.69329 0.78087 Alpha virt. eigenvalues -- 0.78781 0.81849 0.83945 0.85027 0.86434 Alpha virt. eigenvalues -- 0.87386 0.90105 0.93139 0.94265 0.94876 Alpha virt. eigenvalues -- 0.96658 0.97044 0.98896 1.24053 1.27445 Alpha virt. eigenvalues -- 1.33463 1.35142 1.44314 1.63243 1.70770 Alpha virt. eigenvalues -- 1.77647 1.81912 1.84227 1.87350 1.92008 Alpha virt. eigenvalues -- 1.97136 2.00863 2.02808 2.09385 2.10428 Alpha virt. eigenvalues -- 2.10470 2.19008 2.23642 2.25237 2.37870 Alpha virt. eigenvalues -- 2.40003 2.46898 2.54333 2.61062 2.62187 Alpha virt. eigenvalues -- 2.62806 2.66578 2.87697 3.91636 4.17280 Alpha virt. eigenvalues -- 4.24880 4.43385 4.60408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.939541 0.356078 -0.067520 -0.083887 0.383535 0.371959 2 C 0.356078 5.117995 0.382365 -0.067520 -0.052994 -0.032419 3 C -0.067520 0.382365 5.117978 0.356092 -0.002743 0.004974 4 C -0.083887 -0.067520 0.356092 4.939540 -0.000411 0.007041 5 H 0.383535 -0.052994 -0.002743 -0.000411 0.588891 -0.036068 6 H 0.371959 -0.032419 0.004974 0.007041 -0.036068 0.593094 7 H -0.034242 0.367194 -0.034714 0.002987 0.005174 -0.007387 8 H -0.025066 0.360054 -0.031207 0.003959 -0.004054 0.002798 9 H 0.003960 -0.031205 0.360045 -0.025064 0.000425 -0.000133 10 H 0.002986 -0.034718 0.367196 -0.034247 0.000002 -0.000176 11 H 0.007041 0.004975 -0.032421 0.371960 -0.000159 -0.000296 12 H -0.000411 -0.002746 -0.052994 0.383533 0.004930 -0.000159 13 N 0.349351 -0.083295 -0.083294 0.349349 -0.047385 -0.029773 14 H -0.046144 -0.001367 -0.001367 -0.046147 0.007398 -0.007470 7 8 9 10 11 12 1 C -0.034242 -0.025066 0.003960 0.002986 0.007041 -0.000411 2 C 0.367194 0.360054 -0.031205 -0.034718 0.004975 -0.002746 3 C -0.034714 -0.031207 0.360045 0.367196 -0.032421 -0.052994 4 C 0.002987 0.003959 -0.025064 -0.034247 0.371960 0.383533 5 H 0.005174 -0.004054 0.000425 0.000002 -0.000159 0.004930 6 H -0.007387 0.002798 -0.000133 -0.000176 -0.000296 -0.000159 7 H 0.610765 -0.035637 0.004229 -0.009936 -0.000176 0.000002 8 H -0.035637 0.582336 -0.006170 0.004229 -0.000133 0.000425 9 H 0.004229 -0.006170 0.582341 -0.035637 0.002797 -0.004052 10 H -0.009936 0.004229 -0.035637 0.610774 -0.007386 0.005175 11 H -0.000176 -0.000133 0.002797 -0.007386 0.593090 -0.036066 12 H 0.000002 0.000425 -0.004052 0.005175 -0.036066 0.588892 13 N 0.003250 0.004735 0.004737 0.003249 -0.029773 -0.047384 14 H 0.001512 -0.000026 -0.000026 0.001513 -0.007469 0.007399 13 14 1 C 0.349351 -0.046144 2 C -0.083295 -0.001367 3 C -0.083294 -0.001367 4 C 0.349349 -0.046147 5 H -0.047385 0.007398 6 H -0.029773 -0.007470 7 H 0.003250 0.001512 8 H 0.004735 -0.000026 9 H 0.004737 -0.000026 10 H 0.003249 0.001513 11 H -0.029773 -0.007469 12 H -0.047384 0.007399 13 N 6.821454 0.302980 14 H 0.302980 0.508274 Mulliken atomic charges: 1 1 C -0.157181 2 C -0.282398 3 C -0.282392 4 C -0.157185 5 H 0.153458 6 H 0.134015 7 H 0.126980 8 H 0.143757 9 H 0.143754 10 H 0.126976 11 H 0.134017 12 H 0.153457 13 N -0.518200 14 H 0.280941 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.130293 2 C -0.011661 3 C -0.011662 4 C 0.130289 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 N -0.237259 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.337701 2 C 0.051786 3 C 0.051797 4 C 0.337701 5 H -0.051516 6 H -0.044919 7 H -0.058950 8 H -0.040877 9 H -0.040876 10 H -0.058957 11 H -0.044917 12 H -0.051514 13 N -0.471547 14 H 0.085088 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.241265 2 C -0.048042 3 C -0.048036 4 C 0.241271 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 N -0.386459 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 392.5108 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.1382 Z= -0.5038 Tot= 1.2447 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.1794 YY= -36.3820 ZZ= -30.0774 XY= 0.0000 XZ= 0.0000 YZ= 1.5558 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3669 YY= -3.8357 ZZ= 2.4689 XY= 0.0000 XZ= 0.0000 YZ= 1.5558 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 6.0354 ZZZ= -1.7540 XYY= -0.0002 XXY= -2.2575 XXZ= -0.5750 XZZ= 0.0002 YZZ= -2.4069 YYZ= -1.5902 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -228.8664 YYYY= -245.8657 ZZZZ= -65.9209 XXXY= 0.0003 XXXZ= -0.0003 YYYX= -0.0002 YYYZ= 6.4263 ZZZX= 0.0003 ZZZY= 3.1028 XXYY= -75.0134 XXZZ= -48.4428 YYZZ= -45.0458 XXYZ= 1.8924 YYXZ= -0.0002 ZZXY= 0.0002 N-N= 1.892312955570D+02 E-N=-8.708691100836D+02 KE= 2.104958520888D+02 Exact polarizability: 50.064 0.000 45.463 0.000 1.123 44.633 Approx polarizability: 64.243 0.000 60.313 0.000 2.433 64.594 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126042 0.000138531 0.000653568 2 6 0.000014138 -0.000031840 0.000232182 3 6 -0.000014158 -0.000031475 0.000231570 4 6 -0.000126065 0.000138315 0.000653728 5 1 -0.000019497 0.000042084 -0.000373887 6 1 0.000067788 -0.000065333 0.000022195 7 1 0.000098780 0.000093223 -0.000210032 8 1 -0.000082595 -0.000147347 -0.000093814 9 1 0.000082653 -0.000147455 -0.000093575 10 1 -0.000098795 0.000093323 -0.000209935 11 1 -0.000067674 -0.000065322 0.000022224 12 1 0.000019347 0.000042048 -0.000373899 13 7 0.000000062 -0.000288241 -0.000336752 14 1 -0.000000025 0.000229490 -0.000123572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000653728 RMS 0.000207096 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 2.3856307743D-04 Isotropic polarizability= 46.72 Bohr**3. 1 2 3 1 0.500442D+02 2 -0.617395D-05 0.454943D+02 3 0.309109D-04 0.115623D+01 0.446299D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 4.7979444697D-05 Max difference between off-diagonal polar derivs: MXY= 3 2 M= 39 D= 5.4990805608D-04 Max difference in off-diagonal hyperpolarizabilities= 1.1951403532D-02 ZYY Final packed hyperpolarizability: K= 1 block: 1 1 -0.451409D-02 K= 2 block: 1 2 1 0.956837D+01 2 -0.506375D-02 0.806363D+02 K= 3 block: 1 2 3 1 -0.109175D+02 2 -0.427065D-02 0.161816D+02 3 0.626078D-02 0.172773D+02 -0.108295D+01 Full mass-weighted force constant matrix: Low frequencies --- -16.4965 -0.0012 -0.0008 -0.0005 6.3034 15.0895 Low frequencies --- 53.2447 289.4416 624.5686 Diagonal vibrational polarizability: 1.7730004 6.0630641 2.8472464 Diagonal vibrational hyperpolarizability: 0.0003461 -15.4572152 8.0616317 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 -- 53.2217 289.4400 624.5684 Red. masses -- 1.5634 1.7307 1.8943 Frc consts -- 0.0026 0.0854 0.4354 IR Inten -- 0.0694 7.5917 0.7337 Raman Activ -- 0.0050 0.5043 1.2420 Depolar (P) -- 0.7500 0.7005 0.6714 Depolar (U) -- 0.8571 0.8238 0.8034 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.08 -0.06 -0.01 0.11 0.11 -0.01 0.04 2 6 -0.01 0.03 0.13 0.00 -0.02 -0.03 0.02 -0.09 0.01 3 6 -0.01 -0.03 -0.13 0.00 -0.02 -0.03 -0.02 -0.09 0.01 4 6 0.02 0.02 0.08 0.06 -0.01 0.11 -0.11 -0.01 0.04 5 1 0.18 -0.13 -0.13 -0.39 0.00 0.16 0.34 -0.15 -0.02 6 1 -0.06 0.03 -0.24 0.08 -0.04 0.37 -0.03 0.00 -0.22 7 1 0.15 0.27 0.28 0.01 -0.16 -0.08 -0.10 -0.29 -0.11 8 1 -0.17 -0.13 0.36 0.02 0.06 -0.11 0.07 0.13 -0.20 9 1 -0.17 0.13 -0.36 -0.02 0.06 -0.11 -0.07 0.13 -0.20 10 1 0.15 -0.27 -0.28 -0.01 -0.16 -0.08 0.10 -0.29 -0.11 11 1 -0.06 -0.03 0.24 -0.08 -0.04 0.37 0.03 0.00 -0.22 12 1 0.18 0.13 0.13 0.39 0.00 0.16 -0.34 -0.16 -0.02 13 7 -0.03 0.00 0.00 0.00 0.04 -0.16 0.00 0.17 -0.01 14 1 -0.11 0.00 0.00 0.00 0.40 -0.20 0.00 0.45 -0.03 4 5 6 A A A Frequencies -- 642.0388 802.9998 854.4806 Red. masses -- 2.4088 1.3579 1.7519 Frc consts -- 0.5850 0.5159 0.7536 IR Inten -- 1.3041 1.4616 116.3941 Raman Activ -- 2.9567 0.3472 2.7295 Depolar (P) -- 0.7500 0.3982 0.4018 Depolar (U) -- 0.8571 0.5695 0.5733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.11 -0.06 -0.04 0.01 -0.01 -0.04 -0.01 -0.04 2 6 0.14 0.13 -0.05 -0.03 0.05 0.07 0.03 -0.06 0.03 3 6 0.14 -0.13 0.05 0.03 0.05 0.07 -0.03 -0.06 0.03 4 6 -0.08 -0.11 0.06 0.04 0.01 -0.01 0.04 -0.01 -0.04 5 1 -0.34 0.29 0.01 0.01 -0.09 -0.03 -0.19 0.04 0.00 6 1 0.00 -0.10 0.21 -0.03 0.18 -0.08 0.01 -0.13 0.12 7 1 0.14 0.36 0.03 -0.31 -0.28 -0.16 -0.10 -0.08 -0.03 8 1 0.07 -0.03 0.13 0.32 0.21 -0.27 0.13 -0.07 -0.02 9 1 0.07 0.03 -0.13 -0.32 0.21 -0.27 -0.13 -0.07 -0.02 10 1 0.14 -0.36 -0.03 0.31 -0.28 -0.16 0.10 -0.08 -0.03 11 1 0.00 0.10 -0.21 0.03 0.18 -0.08 -0.01 -0.13 0.12 12 1 -0.34 -0.29 -0.01 -0.01 -0.09 -0.03 0.19 0.04 0.00 13 7 -0.06 0.00 0.00 0.00 -0.10 -0.03 0.00 0.21 0.00 14 1 -0.15 0.00 0.00 0.00 -0.20 -0.02 0.00 -0.84 0.12 7 8 9 A A A Frequencies -- 855.5154 891.9902 920.1443 Red. masses -- 1.6304 3.2634 2.4824 Frc consts -- 0.7031 1.5298 1.2383 IR Inten -- 1.1129 10.3158 0.1045 Raman Activ -- 1.5999 15.3346 1.3211 Depolar (P) -- 0.7500 0.0920 0.7500 Depolar (U) -- 0.8571 0.1686 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 -0.06 0.06 -0.17 0.02 -0.10 0.15 -0.04 2 6 -0.07 -0.09 -0.05 0.18 0.19 -0.01 0.02 -0.16 0.03 3 6 -0.07 0.09 0.05 -0.18 0.19 -0.01 0.02 0.16 -0.03 4 6 0.04 0.07 0.06 -0.06 -0.17 0.02 -0.10 -0.15 0.04 5 1 -0.28 0.16 0.03 0.01 -0.17 0.03 0.02 0.11 -0.06 6 1 0.22 -0.14 0.29 -0.01 -0.43 0.05 -0.07 0.37 -0.11 7 1 -0.04 0.24 0.07 0.15 0.09 -0.07 0.18 -0.24 0.07 8 1 -0.07 -0.34 0.17 0.32 0.19 -0.08 0.22 -0.33 0.07 9 1 -0.07 0.34 -0.17 -0.32 0.19 -0.08 0.22 0.34 -0.07 10 1 -0.04 -0.24 -0.07 -0.15 0.09 -0.07 0.18 0.24 -0.07 11 1 0.22 0.14 -0.29 0.01 -0.43 0.05 -0.07 -0.37 0.11 12 1 -0.28 -0.16 -0.03 -0.01 -0.17 0.03 0.02 -0.11 0.06 13 7 0.08 0.00 0.00 0.00 0.01 0.00 0.08 0.00 0.00 14 1 -0.03 0.00 0.00 0.00 -0.06 0.01 0.06 0.00 0.00 10 11 12 A A A Frequencies -- 942.3814 993.1489 1050.8738 Red. masses -- 2.6582 1.5616 1.6452 Frc consts -- 1.3909 0.9075 1.0705 IR Inten -- 12.9634 18.8526 0.3677 Raman Activ -- 6.2115 5.5817 4.1120 Depolar (P) -- 0.2613 0.4485 0.6552 Depolar (U) -- 0.4143 0.6193 0.7917 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.10 -0.03 0.09 -0.04 0.05 -0.05 0.07 0.04 2 6 0.10 -0.06 0.03 -0.09 0.05 -0.02 0.13 -0.03 -0.01 3 6 -0.10 -0.06 0.03 0.09 0.05 -0.02 -0.13 -0.03 -0.01 4 6 -0.20 0.10 -0.03 -0.09 -0.04 0.05 0.05 0.07 0.04 5 1 -0.14 0.24 0.04 0.05 -0.19 0.04 0.09 -0.17 -0.02 6 1 0.40 0.07 0.32 0.14 0.14 0.04 -0.06 0.32 -0.13 7 1 -0.16 0.09 -0.02 0.10 -0.04 0.03 0.47 -0.22 0.06 8 1 0.17 -0.05 -0.01 -0.40 0.26 -0.03 0.02 -0.01 0.04 9 1 -0.17 -0.05 -0.01 0.40 0.26 -0.03 -0.02 -0.01 0.04 10 1 0.16 0.09 -0.02 -0.10 -0.04 0.03 -0.47 -0.22 0.06 11 1 -0.40 0.07 0.32 -0.14 0.14 0.04 0.06 0.32 -0.13 12 1 0.14 0.24 0.04 -0.05 -0.19 0.04 -0.09 -0.17 -0.02 13 7 0.00 -0.11 -0.05 0.00 0.00 -0.08 0.00 -0.04 -0.04 14 1 0.00 -0.17 -0.05 0.00 -0.55 -0.01 0.00 -0.27 -0.02 13 14 15 A A A Frequencies -- 1066.3886 1109.9046 1227.7959 Red. masses -- 1.3382 5.4266 1.3255 Frc consts -- 0.8966 3.9387 1.1773 IR Inten -- 0.9706 23.0268 6.3012 Raman Activ -- 0.8503 0.3051 11.8188 Depolar (P) -- 0.7500 0.7500 0.7426 Depolar (U) -- 0.8571 0.8571 0.8523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.07 0.24 0.17 0.09 -0.02 0.04 -0.06 2 6 0.00 0.00 -0.09 -0.02 -0.11 -0.06 0.05 -0.03 0.06 3 6 0.00 0.00 0.09 -0.02 0.11 0.06 -0.05 -0.03 0.06 4 6 -0.04 0.01 -0.07 0.24 -0.17 -0.09 0.02 0.04 -0.06 5 1 0.33 0.15 0.04 0.20 0.27 0.10 -0.14 0.02 -0.05 6 1 -0.25 -0.17 -0.20 0.17 0.06 0.07 -0.10 -0.31 0.02 7 1 0.05 0.25 0.02 0.13 0.08 0.07 0.01 -0.13 0.01 8 1 -0.05 -0.20 0.12 -0.19 -0.17 0.08 -0.39 0.42 -0.09 9 1 -0.05 0.20 -0.12 -0.19 0.17 -0.08 0.40 0.42 -0.09 10 1 0.05 -0.25 -0.02 0.13 -0.08 -0.07 -0.01 -0.13 0.01 11 1 -0.25 0.17 0.20 0.17 -0.06 -0.07 0.10 -0.30 0.02 12 1 0.33 -0.15 -0.04 0.21 -0.27 -0.10 0.14 0.02 -0.05 13 7 0.02 0.00 0.00 -0.39 0.00 0.00 0.00 -0.03 0.03 14 1 0.46 0.00 0.00 -0.33 0.00 0.00 0.00 0.10 0.01 16 17 18 A A A Frequencies -- 1228.5121 1267.4291 1294.7799 Red. masses -- 1.3262 1.1340 1.4408 Frc consts -- 1.1793 1.0732 1.4231 IR Inten -- 0.0563 2.4828 0.3371 Raman Activ -- 4.7489 11.3664 4.1466 Depolar (P) -- 0.7500 0.7500 0.6854 Depolar (U) -- 0.8571 0.8571 0.8133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.04 0.01 -0.02 0.03 0.03 -0.02 -0.08 2 6 0.01 0.02 -0.10 -0.01 0.04 0.04 -0.07 0.04 0.03 3 6 0.01 -0.02 0.10 -0.01 -0.04 -0.04 0.07 0.04 0.03 4 6 -0.02 0.04 -0.04 0.01 0.02 -0.03 -0.03 -0.02 -0.08 5 1 -0.05 -0.33 0.00 0.06 0.01 0.03 -0.19 0.00 -0.04 6 1 0.14 0.50 -0.03 0.09 0.22 0.01 0.19 0.06 0.13 7 1 0.21 0.11 0.01 -0.34 0.17 -0.05 0.41 -0.40 0.07 8 1 -0.14 -0.06 0.06 0.48 -0.24 0.02 0.13 -0.06 0.00 9 1 -0.14 0.07 -0.06 0.48 0.24 -0.02 -0.13 -0.06 0.00 10 1 0.21 -0.11 -0.01 -0.34 -0.17 0.05 -0.41 -0.40 0.07 11 1 0.14 -0.50 0.03 0.09 -0.22 -0.01 -0.19 0.06 0.13 12 1 -0.05 0.33 0.00 0.06 -0.01 -0.03 0.19 0.00 -0.04 13 7 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.02 0.07 14 1 -0.18 0.00 0.00 0.04 0.00 0.00 0.00 0.22 0.05 19 20 21 A A A Frequencies -- 1324.2394 1352.3567 1356.3329 Red. masses -- 1.3569 1.2247 1.2759 Frc consts -- 1.4019 1.3196 1.3829 IR Inten -- 0.2563 1.1263 0.3565 Raman Activ -- 1.4732 16.3501 2.3959 Depolar (P) -- 0.7500 0.7483 0.7500 Depolar (U) -- 0.8571 0.8560 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.01 0.01 0.03 0.03 0.00 -0.07 -0.03 2 6 0.08 -0.07 0.03 -0.04 0.01 0.02 -0.04 0.06 0.00 3 6 0.08 0.07 -0.03 0.04 0.01 0.02 -0.04 -0.06 0.00 4 6 -0.03 0.05 0.01 -0.01 0.03 0.03 0.00 0.07 0.03 5 1 0.07 0.29 0.02 0.25 0.42 0.05 0.11 0.45 0.03 6 1 0.09 0.29 0.00 -0.17 -0.34 -0.06 0.13 0.18 0.04 7 1 -0.31 0.19 -0.04 0.17 -0.20 0.04 0.34 -0.28 0.04 8 1 -0.30 0.25 -0.05 0.09 -0.07 0.02 0.08 -0.01 0.00 9 1 -0.30 -0.25 0.05 -0.09 -0.07 0.02 0.08 0.01 0.00 10 1 -0.31 -0.19 0.04 -0.17 -0.19 0.04 0.34 0.28 -0.04 11 1 0.09 -0.29 0.00 0.17 -0.34 -0.06 0.13 -0.18 -0.04 12 1 0.07 -0.29 -0.02 -0.25 0.42 0.05 0.12 -0.45 -0.03 13 7 -0.02 0.00 0.00 0.00 -0.03 -0.09 -0.04 0.00 0.00 14 1 0.13 0.00 0.00 0.00 -0.17 -0.08 0.18 0.00 0.00 22 23 24 A A A Frequencies -- 1391.3526 1483.5760 1517.6637 Red. masses -- 1.3381 1.1458 1.0812 Frc consts -- 1.5262 1.4859 1.4673 IR Inten -- 6.4490 5.8256 0.0649 Raman Activ -- 2.2534 7.6346 25.3467 Depolar (P) -- 0.7410 0.7500 0.7500 Depolar (U) -- 0.8512 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.10 0.02 0.01 0.02 -0.05 0.02 -0.01 0.02 2 6 -0.04 0.01 -0.02 0.00 -0.01 0.00 -0.03 -0.03 0.01 3 6 0.04 0.01 -0.02 0.00 0.01 0.00 -0.03 0.03 -0.01 4 6 -0.04 0.10 0.02 0.01 -0.02 0.05 0.02 0.01 -0.02 5 1 -0.13 -0.52 -0.04 -0.17 -0.23 -0.06 -0.24 0.11 0.07 6 1 -0.14 -0.37 0.00 0.08 0.04 0.05 -0.12 0.04 -0.25 7 1 0.01 -0.01 0.00 0.05 0.02 0.03 0.21 0.30 0.20 8 1 0.12 -0.17 0.04 0.01 0.04 -0.05 0.20 0.19 -0.30 9 1 -0.12 -0.17 0.04 0.01 -0.04 0.05 0.20 -0.19 0.30 10 1 -0.01 -0.01 0.00 0.05 -0.02 -0.03 0.21 -0.30 -0.20 11 1 0.14 -0.37 0.00 0.08 -0.04 -0.05 -0.12 -0.04 0.25 12 1 0.13 -0.52 -0.04 -0.17 0.23 0.06 -0.24 -0.11 -0.07 13 7 0.00 -0.03 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 14 1 0.00 -0.07 0.00 0.88 0.00 0.00 -0.07 0.00 0.00 25 26 27 A A A Frequencies -- 1525.8751 1529.5407 1547.0431 Red. masses -- 1.0825 1.0911 1.1019 Frc consts -- 1.4850 1.5039 1.5538 IR Inten -- 0.6136 2.1837 0.4979 Raman Activ -- 5.7069 5.9575 14.4006 Depolar (P) -- 0.7500 0.7398 0.6263 Depolar (U) -- 0.8571 0.8504 0.7702 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.02 -0.04 0.01 -0.02 0.04 -0.01 0.01 2 6 0.02 0.02 0.00 0.02 0.03 -0.01 0.03 0.04 -0.01 3 6 0.02 -0.02 0.00 -0.02 0.03 -0.01 -0.03 0.04 -0.01 4 6 0.05 0.01 -0.02 0.04 0.01 -0.02 -0.04 -0.01 0.01 5 1 -0.40 0.11 0.09 0.37 -0.11 -0.10 -0.28 0.08 0.07 6 1 -0.16 0.07 -0.36 0.17 -0.05 0.35 -0.11 0.06 -0.27 7 1 -0.14 -0.20 -0.13 -0.16 -0.21 -0.15 -0.20 -0.29 -0.19 8 1 -0.12 -0.14 0.20 -0.15 -0.13 0.22 -0.18 -0.19 0.30 9 1 -0.12 0.14 -0.20 0.15 -0.13 0.22 0.18 -0.19 0.30 10 1 -0.14 0.20 0.13 0.16 -0.21 -0.15 0.20 -0.29 -0.19 11 1 -0.16 -0.07 0.36 -0.17 -0.05 0.35 0.11 0.06 -0.27 12 1 -0.40 -0.11 -0.09 -0.37 -0.11 -0.10 0.28 0.08 0.07 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.07 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3041.4959 3045.7729 3054.9248 Red. masses -- 1.0682 1.0692 1.0620 Frc consts -- 5.8220 5.8439 5.8396 IR Inten -- 39.0041 55.9633 22.5948 Raman Activ -- 10.3294 146.6094 34.6591 Depolar (P) -- 0.7500 0.1687 0.7500 Depolar (U) -- 0.8571 0.2887 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.04 -0.02 0.01 -0.04 -0.01 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.01 0.01 0.03 0.03 -0.02 3 6 0.00 0.00 -0.01 0.00 0.01 0.01 0.03 -0.03 0.02 4 6 -0.02 -0.01 0.04 0.02 0.01 -0.04 -0.01 0.00 0.00 5 1 0.09 -0.09 0.65 0.10 -0.09 0.65 0.00 0.00 0.01 6 1 0.18 -0.06 -0.12 0.18 -0.06 -0.12 0.06 -0.02 -0.04 7 1 0.03 0.02 -0.07 0.00 0.00 -0.01 -0.20 -0.17 0.53 8 1 -0.03 -0.04 -0.05 -0.04 -0.07 -0.08 -0.13 -0.22 -0.27 9 1 -0.03 0.04 0.05 0.04 -0.07 -0.08 -0.13 0.22 0.27 10 1 0.03 -0.02 0.07 0.00 0.00 -0.01 -0.20 0.17 -0.53 11 1 0.18 0.06 0.12 -0.18 -0.06 -0.12 0.06 0.02 0.04 12 1 0.10 0.09 -0.65 -0.10 -0.09 0.65 0.00 0.00 -0.01 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3067.6017 3089.8924 3105.3745 Red. masses -- 1.0636 1.1009 1.0975 Frc consts -- 5.8967 6.1929 6.2356 IR Inten -- 42.6090 21.3172 3.2952 Raman Activ -- 152.2930 22.2829 162.2997 Depolar (P) -- 0.0765 0.7500 0.3054 Depolar (U) -- 0.1422 0.8571 0.4679 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.02 0.01 0.01 -0.04 0.01 0.03 2 6 0.03 0.03 -0.02 -0.01 -0.02 -0.06 -0.01 -0.02 -0.04 3 6 -0.03 0.03 -0.02 -0.01 0.02 0.06 0.01 -0.02 -0.04 4 6 0.00 0.00 0.01 -0.02 -0.01 -0.01 0.04 0.01 0.03 5 1 -0.02 0.01 -0.08 0.00 0.00 0.02 -0.02 0.01 -0.08 6 1 0.08 -0.02 -0.04 0.20 -0.07 -0.12 0.42 -0.15 -0.25 7 1 -0.19 -0.16 0.51 -0.11 -0.10 0.28 -0.07 -0.06 0.17 8 1 -0.14 -0.23 -0.29 0.22 0.35 0.40 0.16 0.26 0.30 9 1 0.14 -0.23 -0.29 0.22 -0.35 -0.40 -0.16 0.26 0.30 10 1 0.19 -0.16 0.51 -0.11 0.10 -0.28 0.07 -0.06 0.17 11 1 -0.08 -0.02 -0.04 0.20 0.07 0.12 -0.42 -0.15 -0.25 12 1 0.02 0.01 -0.08 0.00 0.00 -0.02 0.02 0.01 -0.08 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 34 35 36 A A A Frequencies -- 3111.9192 3118.7086 3453.8290 Red. masses -- 1.1014 1.1054 1.0742 Frc consts -- 6.2839 6.3343 7.5496 IR Inten -- 31.8160 89.7750 3.6690 Raman Activ -- 103.0407 46.8260 85.0044 Depolar (P) -- 0.7500 0.6260 0.2843 Depolar (U) -- 0.8571 0.7700 0.4427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.05 -0.03 0.01 0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.02 0.00 0.01 0.05 0.00 0.00 0.00 3 6 0.00 0.00 -0.02 0.00 0.01 0.05 0.00 0.00 0.00 4 6 -0.04 -0.01 -0.05 0.03 0.01 0.03 0.00 0.00 0.00 5 1 -0.04 0.04 -0.23 -0.04 0.03 -0.20 0.00 0.00 -0.02 6 1 0.51 -0.18 -0.31 0.35 -0.13 -0.21 0.02 0.00 -0.01 7 1 0.06 0.05 -0.15 0.13 0.11 -0.32 0.00 0.00 0.00 8 1 -0.06 -0.10 -0.11 -0.15 -0.23 -0.26 0.00 0.00 0.00 9 1 -0.06 0.10 0.11 0.15 -0.23 -0.26 0.00 0.00 0.00 10 1 0.06 -0.05 0.15 -0.13 0.11 -0.32 0.00 0.00 0.00 11 1 0.51 0.18 0.31 -0.35 -0.13 -0.21 -0.02 0.00 -0.01 12 1 -0.04 -0.04 0.23 0.04 0.03 -0.20 0.00 0.00 -0.02 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.07 14 1 -0.01 0.00 0.00 0.00 0.00 0.03 0.00 -0.10 -0.99 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 7 and mass 14.00307 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 71.07350 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 264.29645 271.96921 467.27243 X 0.00001 1.00000 0.00000 Y 1.00000 -0.00001 0.00231 Z -0.00231 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.32771 0.31847 0.18536 Rotational constants (GHZ): 6.82847 6.63583 3.86229 Zero-point vibrational energy 342330.0 (Joules/Mol) 81.81884 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.57 416.44 898.61 923.75 1155.34 (Kelvin) 1229.41 1230.89 1283.37 1323.88 1355.88 1428.92 1511.97 1534.29 1596.90 1766.52 1767.55 1823.55 1862.90 1905.28 1945.74 1951.46 2001.84 2134.53 2183.58 2195.39 2200.67 2225.85 4376.03 4382.18 4395.35 4413.59 4445.66 4467.94 4477.35 4487.12 4969.28 Zero-point correction= 0.130387 (Hartree/Particle) Thermal correction to Energy= 0.135356 Thermal correction to Enthalpy= 0.136300 Thermal correction to Gibbs Free Energy= 0.101999 Sum of electronic and zero-point Energies= -212.451630 Sum of electronic and thermal Energies= -212.446661 Sum of electronic and thermal Enthalpies= -212.445716 Sum of electronic and thermal Free Energies= -212.480017 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 84.937 17.583 72.192 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.700 Rotational 0.889 2.981 25.022 Vibrational 83.160 11.621 8.470 Vibration 1 0.596 1.976 4.694 Vibration 2 0.686 1.693 1.477 Q Log10(Q) Ln(Q) Total Bot 0.121230D-46 -46.916389 -108.028979 Total V=0 0.114069D+14 13.057169 30.065242 Vib (Bot) 0.784615D-59 -59.105343 -136.095082 Vib (Bot) 1 0.388294D+01 0.589160 1.356592 Vib (Bot) 2 0.660903D+00 -0.179862 -0.414149 Vib (V=0) 0.738270D+01 0.868215 1.999139 Vib (V=0) 1 0.441500D+01 0.644930 1.485007 Vib (V=0) 2 0.132873D+01 0.123437 0.284223 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.235514D+08 7.372017 16.974696 Rotational 0.656050D+05 4.816937 11.091407 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085739 0.000140443 0.000057746 2 6 -0.000015282 -0.000053024 -0.000086595 3 6 0.000058435 -0.000053594 -0.000065218 4 6 0.000042661 0.000140561 0.000093982 5 1 -0.000022713 -0.000055827 0.000010839 6 1 0.000035712 0.000001276 -0.000009472 7 1 -0.000006391 0.000028796 -0.000002133 8 1 0.000003822 -0.000016549 -0.000011832 9 1 0.000002947 -0.000016422 -0.000012217 10 1 0.000006557 0.000029019 0.000001670 11 1 -0.000025471 0.000001256 -0.000026859 12 1 0.000013722 -0.000055810 0.000021172 13 7 -0.000005738 -0.000113836 0.000019999 14 1 -0.000002521 0.000023713 0.000008917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140561 RMS 0.000050897 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000086( 1) 0.000140( 15) 0.000058( 29) 2 C -0.000015( 2) -0.000053( 16) -0.000087( 30) 3 C 0.000058( 3) -0.000054( 17) -0.000065( 31) 4 C 0.000043( 4) 0.000141( 18) 0.000094( 32) 5 H -0.000023( 5) -0.000056( 19) 0.000011( 33) 6 H 0.000036( 6) 0.000001( 20) -0.000009( 34) 7 H -0.000006( 7) 0.000029( 21) -0.000002( 35) 8 H 0.000004( 8) -0.000017( 22) -0.000012( 36) 9 H 0.000003( 9) -0.000016( 23) -0.000012( 37) 10 H 0.000007( 10) 0.000029( 24) 0.000002( 38) 11 H -0.000025( 11) 0.000001( 25) -0.000027( 39) 12 H 0.000014( 12) -0.000056( 26) 0.000021( 40) 13 N -0.000006( 13) -0.000114( 27) 0.000020( 41) 14 H -0.000003( 14) 0.000024( 28) 0.000009( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000140561 RMS 0.000050897 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 --- 0.00017 0.00559 0.02145 0.02897 0.03390 Eigenvalues --- 0.04306 0.04900 0.05347 0.05462 0.06007 Eigenvalues --- 0.06140 0.07382 0.07568 0.09505 0.09826 Eigenvalues --- 0.12292 0.12808 0.16154 0.17088 0.17380 Eigenvalues --- 0.20427 0.20606 0.22889 0.33013 0.40226 Eigenvalues --- 0.48325 0.55705 0.65634 0.70231 0.75517 Eigenvalues --- 0.75793 0.78226 0.80165 0.85110 0.93755 Eigenvalues --- 1.01727 Angle between quadratic step and forces= 64.76 degrees. Linear search not attempted -- first point. TrRot= -0.000001 0.000024 -0.000003 0.000001 0.000001 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.85516 -0.00009 0.00000 -0.00023 -0.00023 -1.85539 Y1 0.22812 0.00014 0.00000 0.00039 0.00041 0.22853 Z1 -1.46605 0.00006 0.00000 0.00008 0.00008 -1.46597 X2 -1.94537 -0.00002 0.00000 -0.00003 -0.00003 -1.94540 Y2 0.16903 -0.00005 0.00000 -0.00025 -0.00023 0.16880 Z2 1.46897 -0.00009 0.00000 -0.00034 -0.00034 1.46864 X3 0.88199 0.00006 0.00000 0.00019 0.00019 0.88218 Y3 0.16892 -0.00005 0.00000 -0.00007 -0.00004 0.16888 Z3 2.27253 -0.00007 0.00000 -0.00027 -0.00027 2.27226 X4 2.34886 0.00004 0.00000 0.00018 0.00017 2.34904 Y4 0.22838 0.00014 0.00000 0.00026 0.00029 0.22867 Z4 -0.27121 0.00009 0.00000 0.00018 0.00017 -0.27104 X5 -2.01334 -0.00002 0.00000 -0.00048 -0.00049 -2.01383 Y5 2.18371 -0.00006 0.00000 0.00011 0.00013 2.18384 Z5 -2.14216 0.00001 0.00000 -0.00009 -0.00009 -2.14225 X6 -3.36825 0.00004 0.00000 0.00029 0.00028 -3.36797 Y6 -0.85949 0.00000 0.00000 0.00007 0.00009 -0.85940 Z6 -2.36358 -0.00001 0.00000 -0.00029 -0.00029 -2.36386 X7 -2.89610 -0.00001 0.00000 -0.00007 -0.00007 -2.89617 Y7 -1.54580 0.00003 0.00000 -0.00019 -0.00018 -1.54598 Z7 2.13602 0.00000 0.00000 -0.00046 -0.00046 2.13556 X8 -2.98985 0.00000 0.00000 -0.00001 -0.00001 -2.98986 Y8 1.77938 -0.00002 0.00000 -0.00048 -0.00046 1.77892 Z8 2.24355 -0.00001 0.00000 0.00007 0.00007 2.24361 X9 1.36304 0.00000 0.00000 -0.00019 -0.00019 1.36285 Y9 1.77901 -0.00002 0.00000 -0.00001 0.00002 1.77903 Z9 3.48097 -0.00001 0.00000 -0.00026 -0.00026 3.48070 X10 1.33974 0.00001 0.00000 0.00043 0.00044 1.34017 Y10 -1.54614 0.00003 0.00000 0.00025 0.00028 -1.54586 Z10 3.33954 0.00000 0.00000 0.00001 0.00001 3.33955 X11 4.10803 -0.00003 0.00000 -0.00020 -0.00020 4.10783 Y11 -0.85891 0.00000 0.00000 -0.00027 -0.00024 -0.85915 Z11 -0.23884 -0.00003 0.00000 -0.00033 -0.00034 -0.23918 X12 2.83862 0.00001 0.00000 0.00074 0.00073 2.83935 Y12 2.18407 -0.00006 0.00000 -0.00010 -0.00007 2.18400 Z12 -0.76301 0.00002 0.00000 0.00009 0.00009 -0.76293 X13 0.63443 -0.00001 0.00000 -0.00011 -0.00011 0.63432 Y13 -0.74483 -0.00011 0.00000 -0.00009 -0.00006 -0.74489 Z13 -2.23209 0.00002 0.00000 0.00028 0.00027 -2.23182 X14 0.59511 0.00000 0.00000 -0.00048 -0.00048 0.59463 Y14 -2.66877 0.00002 0.00000 0.00005 0.00007 -2.66869 Z14 -2.09329 0.00001 0.00000 0.00136 0.00136 -2.09193 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.001358 0.001800 YES RMS Displacement 0.000340 0.001200 YES Predicted change in Energy=-1.550223D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C4H9N1|PCUSER|16-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Pyrrolidine||0,1|C,-0.9817063235, 0.1207169905,-0.7758022517|C,-1.0294445775,0.0894478276,0.7773478657|C ,0.4667303242,0.0893908307,1.202571395|C,1.242965696,0.1208525017,-0.1 435192943|H,-1.0654160999,1.1555674091,-1.1335846156|H,-1.7824037097,- 0.4548234031,-1.2507517308|H,-1.532547953,-0.8180022821,1.1303342611|H ,-1.5821584485,0.9416062847,1.187233451|H,0.7212886788,0.9414129272,1. 8420487672|H,0.7089574911,-0.8181830034,1.767210725|H,2.1738777138,-0. 4545170948,-0.1263909608|H,1.5021342017,1.1557604089,-0.403769967|N,0. 3357258417,-0.3941455767,-1.1811704606|H,0.3149165191,-1.4122511134,-1 .1077229947||Version=x86-Win32-G03RevB.04|State=1-A|HF=-212.5820168|RM SD=4.003e-009|RMSF=5.090e-005|Dipole=-0.1322709,-0.2104713,0.465448|Di poleDeriv=0.3661566,-0.0514004,-0.0723025,-0.1494216,0.2851336,-0.0528 041,-0.030564,0.0238819,0.3674017,0.0500197,-0.000811,-0.0502272,0.034 4968,0.148091,0.0172386,0.019391,0.0040097,-0.0438681,0.0102687,-0.001 4214,0.0837075,-0.0384245,0.1480977,-0.0034879,0.0140728,0.0038635,-0. 0040908,0.3204592,0.0311422,0.0432806,0.1548709,0.2851508,0.0336826,0. 0015394,0.0473507,0.413085,0.0170485,0.0087645,0.0098672,0.0660641,-0. 1619632,0.0818786,0.0145288,0.0448163,-0.0314286,-0.0973192,-0.0508104 ,-0.076076,-0.0889541,0.0008746,-0.0643787,-0.0707532,-0.0410827,-0.03 04281,-0.0466684,-0.0575763,0.0298487,-0.1038199,-0.0984472,0.0738902, 0.0220636,0.0464264,-0.0135232,-0.0498245,0.0694235,0.0433812,0.107580 4,-0.0716201,-0.0741218,0.0605246,-0.0543877,-0.0147616,0.0063567,-0.0 304366,-0.030342,-0.0525098,-0.0715754,-0.1196207,-0.0474865,-0.082783 5,-0.070981,-0.0142873,0.0245552,-0.0302971,0.0494438,-0.0985003,0.117 4391,-0.0225159,0.069754,-0.0458684,-0.144528,0.0648002,0.0055434,0.10 94933,0.0009086,-0.0079712,0.0002279,-0.0082204,0.0167518,0.0145833,-0 .0309908,0.018554,-0.0992171,-0.1619885,0.034896,0.0138918,0.0335119,- 0.0289322,-0.5042356,0.0708535,0.0825093,0.0084451,-0.1519249,-0.02980 16,0.0825345,-0.2493488,-0.771129,0.0719703,-0.0460922,-0.0574471,0.00 19525,-0.0522366,-0.0068391,-0.0574547,0.1622087,0.2577727|Polar=49.67 62929,-0.3369729,45.0026776,1.2945,1.1859962,45.4894185|PolarDeriv=1.9 052626,1.3658888,0.5818817,1.7827563,0.0255877,0.7443993,2.1523005,1.3 794671,-4.1170547,1.2811379,2.9665301,0.2982255,1.5794206,0.5825603,1. 9506958,1.6890124,0.020689,-1.8915254,-1.872511,-0.4867205,2.0809034,- 1.6731603,-0.0011261,-0.367909,-0.5899167,3.1958421,0.8303752,0.124667 1,-2.2775197,0.0318377,-1.3857225,0.4826746,-2.00485,0.6040677,-0.1723 853,1.8411024,2.4872069,-0.1845761,-0.7154763,0.8377587,-0.0063409,-0. 8207748,-0.3069647,-1.5204019,0.8330568,-0.3339907,-3.6179229,-0.25383 46,1.593197,-0.4900916,-2.7998126,-1.496399,-0.4762155,-0.0289112,-3.8 259379,1.2661741,-1.5198765,-0.1837683,0.7440985,1.734895,2.7863677,-2 .7321506,-4.1189018,0.2567698,1.7978777,-0.3345906,0.1401438,0.1873229 ,1.3533241,0.824661,0.1210222,-1.7986682,-0.8963029,1.7427668,-0.42139 78,-1.3111395,0.2573955,0.0365076,0.8699187,-1.7708368,6.7301519,0.269 6237,-2.7041006,1.5495584,-0.4316774,0.2167003,-1.3532434,-0.8900574,2 .4667233,-2.0579217,-5.9585453,-2.0452585,-0.6145741,-2.8786622,-0.654 6169,-1.5770065,-1.915749,-2.1929416,-1.5181266,-1.032502,-1.8245652,- 1.0925321,-1.6136852,-0.620717,-0.6971394,-2.9263698,-1.3848314,-3.032 0997,-3.0550504,-2.3332612,-1.370156,1.6151092,0.4985253,-0.4074395,-1 .6369128,-2.7251419,-4.3800947,0.7363773,1.9968882,-1.1680837,0.882064 7,0.485454,0.8416674,-1.680931,-1.9083931,1.6741066,-3.7523872,2.48691 35,-1.4961972,1.9374895,-0.6124436,-0.7331895,1.9590067,-2.9948952,4.0 030406,-0.9861355,2.0866309,1.1618426,1.1903915,-0.7330125,1.0992996,- 2.1405776,2.1048903,2.2827399,1.229346,1.7792042,0.6943263,1.6393677,0 .411223,0.7594733,0.8561692,1.4496586,4.0015654,0.7972932,3.3498862,2. 2650366,0.2635959,0.5317837,1.7218149,1.5638144,2.8126195,5.0516703,0. 9581842,-1.7757841,0.7228655,1.4119861,-0.4163508,0.6421631,-0.8484913 ,1.2676789,-4.3816934,-0.5385875,3.1315571,-1.9559875,0.1188883,-0.403 2915,1.4364217,1.3395215,-2.465794,3.8743205,8.6610835,-2.4323053,0.88 88182,-0.4484478,0.0064539,0.1931752,-2.6113026,2.8242167,-1.516975,0. 0930828,-0.3985336,-0.3964835,-0.0821217,-0.0273818,-0.2697128,2.00626 52,-0.9967343,0.0937669,2.4219479,2.1547822,1.0696015,-0.7348724,-0.44 99191,-0.3825499,1.2984824,2.9277158,6.7315043,-0.4243396,-1.3687126,1 .1202962,-0.4742522,-0.4092879,-0.9293791,0.8678356,2.0545147,-1.19075 21,1.6538028,-0.0887488,0.2012051,-1.8728281,0.1329817,0.0507798,-1.23 93023,0.3577956,6.0757017,-0.1581111,-1.2606525,-0.7278346,-1.7893587, 0.1328707,-0.7093064,0.0744763,-0.5187283,-4.2066578,0.0439006,-1.4490 751,-0.1019239,-0.121589,0.0645316,0.127476,-0.7736055,0.5339931,-9.17 25498,-0.0852853,-1.8773632,-0.4974504,0.0091159,0.0644158,0.3602202,0 .1646806,-1.657377,-0.6111707|HyperPolar=-9.9110487,-6.9878846,-6.2168 929,8.19171,13.4649116,-8.1824291,21.8545764,-12.7257588,19.4974493,66 .2127472|PG=C01 [X(C4H9N1)]|NImag=0||0.53941916,0.05310603,0.60909245, 0.09403701,-0.00794389,0.44844673,-0.07147338,-0.00478543,-0.00070049, 0.49339591,-0.00193210,-0.08420965,0.01113940,-0.00919306,0.60292266,- 0.00302005,0.01047626,-0.14987358,-0.08240708,0.00416430,0.43123945,-0 .00219090,-0.00407465,-0.02460295,-0.15004952,-0.00378598,-0.01587260, 0.40248268,0.00435766,-0.00031125,-0.00214873,0.00234218,-0.07887976,0 .00342806,0.00562589,0.60292168,-0.02616541,-0.00384371,-0.01701982,-0 .02871293,0.00168877,-0.07794408,0.06461794,0.00840183,0.52216858,-0.0 5116215,-0.00625721,-0.02250489,-0.02900472,-0.00258303,0.01875586,-0. 09482620,-0.00422110,0.03706333,0.59840627,0.00348606,0.01170033,0.006 24489,0.00548586,-0.00030979,-0.00112951,-0.00144256,-0.08421312,0.011 43554,-0.04099550,0.60908331,-0.00591230,0.00347638,-0.00520598,0.0171 9186,-0.00411953,0.00979140,0.03474723,0.01050461,-0.12653129,-0.00132 062,-0.03468321,0.38948964,-0.05167369,0.00430353,-0.00794582,0.000785 94,-0.00096842,0.00128529,-0.00029446,-0.00051212,0.00012856,0.0015771 9,0.00189603,0.00025442,0.05901117,0.00874893,-0.27527121,0.07863467,- 0.00086392,0.00027019,-0.00022357,-0.00010922,-0.00012162,0.00023792,- 0.00104897,-0.00019313,-0.00055155,-0.01944918,0.30007400,-0.00888592, 0.08126356,-0.07743189,0.00140497,0.03045243,-0.01413881,0.00120049,0. 00008176,-0.00047411,-0.00027559,0.00011629,0.00008103,0.00178352,-0.0 8317024,0.08578291,-0.18567820,-0.09938476,-0.08035467,0.00442674,0.00 115981,0.00205587,-0.00065540,0.00031539,0.00169930,-0.00498185,0.0037 7763,0.00272101,0.00309189,0.00041771,0.00131894,0.20721272,-0.1077568 0,-0.13239173,-0.06363548,0.00205604,0.00148984,0.00251536,0.00136546, 0.00015712,0.00057987,0.00267878,-0.00028091,-0.00004890,-0.02309462,- 0.01597795,-0.01359288,0.11092595,0.13565929,-0.08469000,-0.06335172,- 0.09909775,-0.02176364,-0.01507086,-0.01006660,-0.00006736,-0.00033400 ,-0.00403779,0.00179987,-0.00106569,-0.00243282,0.00823540,0.00545788, 0.00525892,0.08931333,0.06666829,0.10459838,0.00021420,0.00144655,-0.0 0205227,-0.10022910,-0.09781955,0.04046059,-0.01557962,-0.02411111,0.0 0811704,-0.00313314,-0.00002111,-0.00243777,0.00082487,0.00032451,-0.0 0101799,0.00066538,0.00052724,0.00009813,0.11083223,0.00176500,-0.0000 2179,-0.00044075,-0.09809160,-0.23399851,0.06722934,0.00291023,0.00131 268,-0.00082576,0.00062145,0.00022902,0.00009404,0.00011591,0.00148862 ,0.00031232,0.00038624,0.00119361,0.00041662,0.10566821,0.24899801,0.0 1197038,0.03119345,-0.01135216,0.04127218,0.06702155,-0.07345417,-0.00 724239,-0.00859342,0.00303920,-0.00076969,-0.00089757,-0.00217521,0.00 083203,-0.00003896,-0.00619221,-0.00031561,-0.00029727,0.00182725,-0.0 3882935,-0.07526689,0.08135539,0.00077772,-0.00110606,-0.00093888,-0.1 1212345,0.10140787,0.04907972,-0.01275959,0.02261143,0.00968906,-0.002 41829,0.00102702,-0.00003683,0.00050467,-0.00014728,0.00037658,-0.0003 0458,-0.00003746,0.00003412,0.00858253,-0.01216700,-0.00653497,0.12162 056,-0.00227208,0.00181793,0.00263108,0.10344851,-0.21505065,-0.077142 70,-0.00277707,0.00203610,0.00192763,-0.00098060,-0.00032203,0.0000219 9,-0.00022678,0.00144656,-0.00017776,0.00027496,0.00020794,-0.00024420 ,0.01378534,-0.02247115,-0.01101720,-0.11095784,0.22857517,0.01600457, -0.02536908,-0.00741030,0.04930179,-0.07589279,-0.08252069,-0.00679391 ,0.00885557,0.00306395,-0.00213568,-0.00076453,-0.00202879,0.00026394, 0.00037708,0.00180676,-0.00026280,-0.00015503,-0.00172199,-0.00592014, 0.00865185,0.00479878,-0.05268200,0.08318820,0.09007482,-0.00328464,-0 .00047155,-0.00073851,-0.00708700,-0.02388290,-0.01597224,-0.05993117, -0.04633594,-0.03512138,0.00525361,0.01428234,0.00876979,0.00004170,0. 00006660,-0.00035388,0.00022047,0.00010822,-0.00100670,-0.00380473,-0. 00025891,-0.00184378,0.00190128,0.00018434,0.00048242,0.06576551,0.000 82307,-0.00032177,0.00053514,0.00134917,0.00203719,0.00310197,-0.04741 396,-0.21499977,-0.12003379,0.00055030,0.00182042,0.00343442,-0.000019 15,0.00000479,0.00009385,-0.00001319,-0.00001981,0.00003998,-0.0001384 5,0.00077592,-0.00015865,-0.00028204,0.00154845,0.00010596,0.05061926, 0.22852035,0.00136079,-0.00119044,-0.00116562,0.00051668,-0.00435858,- 0.00260833,-0.03534374,-0.11789656,-0.13476428,-0.00817703,-0.02099253 ,-0.01188614,-0.00014012,0.00023407,-0.00008060,-0.00014814,0.00008248 ,-0.00033437,-0.00003326,0.00015028,-0.00005183,0.00012263,0.00023841, 0.00092242,0.03766524,0.12912596,0.14598280,-0.00430059,0.00049056,0.0 0112225,-0.01003951,0.02503078,-0.01619703,-0.05625935,0.04794863,-0.0 2981729,0.00145140,-0.01763911,0.00996755,0.00012502,0.00002670,-0.000 20704,0.00015446,0.00004729,-0.00084873,0.00171283,0.00019166,0.000378 87,-0.00360800,0.00020129,-0.00216592,0.00196426,-0.00593202,0.0041668 4,0.06793847,-0.00057763,0.00022873,-0.00024642,-0.00203965,0.00131101 ,-0.00223096,0.04807003,-0.23404218,0.10874408,-0.00126858,-0.00002713 ,-0.00130043,-0.00001154,-0.00001410,-0.00019314,0.00001669,0.00000288 ,0.00002795,-0.00004817,0.00216704,-0.00028614,0.00014131,0.00077643,0 .00026409,0.00579594,-0.02247025,0.01375087,-0.05028748,0.24904628,-0. 00054627,-0.00075182,-0.00100458,-0.00084412,0.00537303,-0.00250155,-0 .03062918,0.10842426,-0.11737695,-0.00405233,0.02577498,-0.01258769,0. 00002811,-0.00001238,0.00013891,-0.00007313,0.00005110,-0.00040975,0.0 0001240,-0.00021802,0.00108008,-0.00035419,-0.00006209,-0.00025001,0.0 0478276,-0.01662720,0.01141620,0.03051928,-0.11956508,0.12419885,-0.00 225391,-0.00265288,-0.00260994,-0.00086080,-0.00009327,0.00026528,-0.0 0839888,0.00693779,-0.00102392,-0.23560150,0.11782866,-0.00402139,0.00 006264,0.00030974,-0.00003396,-0.00124705,0.00057127,0.00018854,-0.000 41413,-0.00002877,0.00007051,-0.00044944,-0.00000968,0.00007694,-0.000 79866,-0.00010539,0.00083349,0.00088918,-0.00054772,-0.00026422,0.2587 8026,-0.00225321,-0.00028146,-0.00145060,-0.00146674,0.00015766,-0.000 22505,-0.00307362,0.00149042,0.00105833,0.12509835,-0.13234701,0.00254 423,-0.00044383,0.00040099,-0.00011353,-0.00070253,0.00046154,0.000049 55,-0.00006710,0.00000288,0.00001865,-0.00013566,-0.00001986,0.0000132 1,0.00011325,0.00020770,-0.00011195,-0.00029226,0.00119344,-0.00053024 ,-0.12938592,0.13561128,-0.00168955,-0.00289381,-0.00515977,0.00203185 ,-0.00044854,-0.00383317,0.02279934,-0.01342474,0.00275864,0.00031471, -0.00161629,-0.04921881,0.00020099,-0.00002009,0.00003362,-0.00144984, 0.00041155,0.00079244,0.00084670,0.00001489,0.00015887,0.00093509,0.00 004075,0.00033555,0.00053572,-0.00035213,-0.00122675,-0.00067818,0.000 15122,0.00160305,0.00599073,-0.00163143,0.05307784,0.00115405,-0.00167 333,0.00040906,0.00025099,0.00039224,0.00031902,-0.00213652,-0.0151927 2,0.00613326,-0.06631038,-0.04635963,0.01479974,-0.00017128,0.00059763 ,-0.00027899,0.00012938,0.00043714,-0.00014175,0.00004889,0.00011145,- 0.00008375,-0.00021316,-0.00003304,0.00005828,0.00115105,0.00028652,-0 .00066927,-0.00119892,-0.00026345,0.00225574,0.00796068,0.02679560,-0. 00656205,0.06799013,0.00118243,-0.00019304,0.00008253,-0.00003242,-0.0 0012159,0.00026013,0.00085108,0.00026663,0.00026643,-0.04875781,-0.275 29057,0.06227500,-0.00084123,0.00043995,0.00022362,-0.00025287,0.00040 104,-0.00018002,-0.00001637,-0.00001406,-0.00002464,-0.00017990,0.0000 0477,0.00016411,-0.00007316,0.00144593,0.00039846,-0.00025584,0.001488 85,-0.00020320,-0.00322136,-0.01597340,0.00442061,0.06024062,0.3000983 9,0.00093921,-0.00089805,0.00050457,-0.00075263,0.00033865,-0.00101770 ,0.00600961,0.02641382,-0.01121262,0.01573899,0.06684928,-0.06277579,0 .00000177,0.00063272,0.00027683,0.00009315,0.00013689,-0.00003313,0.00 015116,-0.00015835,0.00021509,0.00027200,0.00008980,0.00017408,-0.0007 8230,-0.00003225,0.00116027,0.00410600,0.00020534,-0.00416885,0.000354 10,0.00058414,0.00038578,-0.01275925,-0.06050645,0.07677806,-0.1660754 0,0.01977448,0.04933071,-0.01789162,0.01205887,0.02138719,0.00041448,- 0.00010081,-0.00686279,-0.11659174,-0.01182089,-0.07833609,-0.00780089 ,0.00836537,0.00223306,-0.02432829,0.01254880,0.00967262,0.00037661,-0 .00101293,0.00053777,-0.00144686,-0.00024947,0.00383051,-0.00123564,0. 00016899,-0.00025222,0.00079626,0.00079126,-0.00053894,-0.01778078,-0. 01422998,-0.02402010,-0.00520323,-0.00565312,-0.00784197,0.40976305,0. 04422716,-0.11575023,-0.02990536,0.00260714,0.00373698,-0.00983370,0.0 0295504,0.00373808,-0.00973478,-0.02188690,-0.11575654,-0.04870634,0.0 3561371,-0.01356525,-0.01391136,-0.01696897,0.00743541,0.00725186,0.00 033797,0.00040860,-0.00124360,-0.00018772,0.00117512,0.00032257,-0.000 01039,0.00117547,0.00037333,0.00036665,0.00040968,-0.00123540,0.010614 38,0.00743448,0.01508883,-0.02297264,-0.01357042,-0.03056382,-0.018565 44,0.63697832,0.00167499,-0.00950466,-0.06968648,0.02274568,-0.0193137 1,-0.02306997,-0.00822242,-0.02277365,-0.04138318,-0.03068089,-0.01848 887,-0.11916737,-0.00365468,-0.00277599,0.00387197,-0.01343057,0.00675 703,0.00541652,0.00013883,0.00013437,0.00080005,0.00008937,0.00008223, -0.00702375,0.00349128,0.00020198,-0.00723570,-0.00014236,0.00064725,0 .00038256,-0.00091353,-0.00085222,-0.00112967,-0.00195892,-0.00676013, 0.00127921,0.04054136,0.06526638,0.27864207,-0.00347227,0.04128473,-0. 00245061,-0.00010047,0.00020874,-0.00013982,0.00018446,0.00033483,0.00 025522,-0.00265850,-0.02950481,0.00361342,-0.00608476,0.00276139,0.002 73580,0.00129432,-0.00037730,-0.00082384,-0.00009682,-0.00021094,0.000 55780,-0.00006339,-0.00038789,-0.00005800,-0.00015604,0.00010689,0.000 09811,0.00037451,0.00022897,-0.00029591,0.00011241,0.00004364,0.000744 60,-0.00345169,-0.00299003,-0.00552984,-0.05299594,-0.01612999,-0.0096 7814,0.06711418,-0.00290452,-0.01408730,0.00650354,-0.00081607,0.00064 444,-0.00038994,0.00089933,0.00064500,0.00009764,-0.00094919,-0.014092 85,0.00705928,0.00363771,0.00101816,-0.00138493,0.00004792,0.00166174, 0.00033438,0.00013203,-0.00007086,-0.00040931,0.00001333,0.00027523,0. 00023879,-0.00013709,0.00027537,0.00019619,0.00010314,-0.00007068,-0.0 0041795,-0.00021684,0.00166133,0.00025919,-0.00236640,0.00101752,-0.00 309172,-0.00207513,-0.40384971,0.00737999,0.00463178,0.42497263,0.0049 2254,-0.01066248,-0.00454337,0.00071588,-0.00097411,-0.00000220,-0.000 60005,-0.00093882,-0.00028625,-0.00375604,-0.03078278,-0.00535218,-0.0 0127343,0.00121845,0.00106668,-0.00116684,0.00052698,0.00024068,0.0004 6594,-0.00009394,-0.00004914,-0.00005171,0.00042387,-0.00022083,0.0000 9159,0.00056476,-0.00012808,-0.00020425,0.00003137,-0.00052029,0.00108 737,0.00064690,0.00142238,-0.00152112,-0.00041644,-0.00156580,-0.00968 109,0.05683139,-0.02169625,0.01097121,-0.01637515,0.03163463||0.000085 74,-0.00014044,-0.00005775,0.00001528,0.00005302,0.00008659,-0.0000584 3,0.00005359,0.00006522,-0.00004266,-0.00014056,-0.00009398,0.00002271 ,0.00005583,-0.00001084,-0.00003571,-0.00000128,0.00000947,0.00000639, -0.00002880,0.00000213,-0.00000382,0.00001655,0.00001183,-0.00000295,0 .00001642,0.00001222,-0.00000656,-0.00002902,-0.00000167,0.00002547,-0 .00000126,0.00002686,-0.00001372,0.00005581,-0.00002117,0.00000574,0.0 0011384,-0.00002000,0.00000252,-0.00002371,-0.00000892|||@ ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE Job cpu time: 0 days 0 hours 28 minutes 45.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 05:27:07 2010.