Entering Gaussian System, Link 0=g03 Input=a0025.gjf Output=a0025.log Initial command: l1.exe .\gxx.inp a0025.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1796. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 14-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------------ Succinic anhydride ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -0.8243 0.00017 -0.56485 C -0.83168 -0.00026 0.82565 C 0.6015 -0.00041 1.33993 C 1.46671 -0.0001 0.0773 C 0.46979 0.0005 -1.07363 O -1.85192 -0.00085 1.44903 O 0.6829 0.00109 -2.2501 H 0.74412 0.8792 1.97493 H 0.74414 -0.88029 1.97454 H 2.10997 -0.87999 -0.01912 H 2.11043 0.87951 -0.01849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.824300 0.000166 -0.564850 2 6 0 -0.831685 -0.000262 0.825647 3 6 0 0.601496 -0.000410 1.339931 4 6 0 1.466709 -0.000102 0.077303 5 6 0 0.469794 0.000505 -1.073632 6 8 0 -1.851922 -0.000855 1.449033 7 8 0 0.682904 0.001087 -2.250100 8 1 0 0.744122 0.879201 1.974926 9 1 0 0.744141 -0.880295 1.974540 10 1 0 2.109974 -0.879986 -0.019121 11 1 0 2.110428 0.879510 -0.018489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.390517 0.000000 3 C 2.379303 1.522660 0.000000 4 C 2.379303 2.417154 1.530628 0.000000 5 C 1.390518 2.302414 2.417154 1.522660 0.000000 6 O 2.260914 1.195614 2.455842 3.590954 3.428440 7 O 2.260914 3.428440 3.590954 2.455842 1.195614 8 H 3.111770 2.139501 1.094202 2.212753 3.184505 9 H 3.111868 2.139542 1.094200 2.212770 3.184718 10 H 3.111664 3.184479 2.212732 1.094204 2.139497 11 H 3.111974 3.184743 2.212790 1.094197 2.139546 6 7 8 9 10 6 O 0.000000 7 O 4.484298 0.000000 8 H 2.791148 4.315747 0.000000 9 H 2.790898 4.316036 1.759496 0.000000 10 H 4.315665 2.791073 2.989400 2.416648 0.000000 11 H 4.316118 2.790974 2.416711 2.989284 1.759497 11 11 H 0.000000 Stoichiometry C4H4O3 Framework group C1[X(C4H4O3)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.999263 0.000031 2 6 0 1.151207 0.219353 -0.000148 3 6 0 0.765314 -1.253597 -0.000137 4 6 0 -0.765314 -1.253597 0.000157 5 6 0 -1.151207 0.219352 -0.000008 6 8 0 2.242149 0.708575 0.000111 7 8 0 -2.242149 0.708575 -0.000066 8 1 0 1.208158 -1.730020 -0.880017 9 1 0 1.208522 -1.730163 0.879479 10 1 0 -1.208125 -1.729899 0.880122 11 1 0 -1.208553 -1.730284 -0.879375 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9025418 2.3430810 1.7127404 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom O1 Shell 1 S 6 bf 1 - 1 0.000000000000 1.888333509927 0.000057720632 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O1 Shell 2 SP 3 bf 2 - 5 0.000000000000 1.888333509927 0.000057720632 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O1 Shell 3 SP 1 bf 6 - 9 0.000000000000 1.888333509927 0.000057720632 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 0.000000000000 1.888333509927 0.000057720632 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.175465050112 0.414516858173 -0.000280316134 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 2.175465050112 0.414516858173 -0.000280316134 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 2.175465050112 0.414516858173 -0.000280316134 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.175465050112 0.414516858173 -0.000280316134 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.446233625429 -2.368955178818 -0.000259253281 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 1.446233625429 -2.368955178818 -0.000259253281 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 1.446233625429 -2.368955178818 -0.000259253281 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.446233625429 -2.368955178818 -0.000259253281 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.446233446306 -2.368955147659 0.000296796170 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 -1.446233446306 -2.368955147659 0.000296796170 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 -1.446233446306 -2.368955147659 0.000296796170 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.446233446306 -2.368955147659 0.000296796170 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.175466245489 0.414515675962 -0.000015829362 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -2.175466245489 0.414515675962 -0.000015829362 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -2.175466245489 0.414515675962 -0.000015829362 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.175466245489 0.414515675962 -0.000015829362 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 21 S 6 bf 76 - 76 4.237047231146 1.339012100344 0.000210552726 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O6 Shell 22 SP 3 bf 77 - 80 4.237047231146 1.339012100344 0.000210552726 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O6 Shell 23 SP 1 bf 81 - 84 4.237047231146 1.339012100344 0.000210552726 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 24 D 1 bf 85 - 90 4.237047231146 1.339012100344 0.000210552726 0.8000000000D+00 0.1000000000D+01 Atom O7 Shell 25 S 6 bf 91 - 91 -4.237047048301 1.339012256444 -0.000123779511 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O7 Shell 26 SP 3 bf 92 - 95 -4.237047048301 1.339012256444 -0.000123779511 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O7 Shell 27 SP 1 bf 96 - 99 -4.237047048301 1.339012256444 -0.000123779511 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 28 D 1 bf 100 - 105 -4.237047048301 1.339012256444 -0.000123779511 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 29 S 3 bf 106 - 106 2.283087800513 -3.269263667658 -1.662991128331 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 30 S 1 bf 107 - 107 2.283087800513 -3.269263667658 -1.662991128331 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 108 - 108 2.283776283514 -3.269533801930 1.661975069002 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 32 S 1 bf 109 - 109 2.283776283514 -3.269533801930 1.661975069002 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 33 S 3 bf 110 - 110 -2.283026137118 -3.269035032692 1.663189091665 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 34 S 1 bf 111 - 111 -2.283026137118 -3.269035032692 1.663189091665 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 35 S 3 bf 112 - 112 -2.283834438537 -3.269763677389 -1.661777367464 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 36 S 1 bf 113 - 113 -2.283834438537 -3.269763677389 -1.661777367464 0.1612777588D+00 0.1000000000D+01 There are 113 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. 113 basis functions, 212 primitive gaussians, 113 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 293.1380510303 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 113 RedAO= T NBF= 113 NBsUse= 113 1.00D-06 NBFU= 113 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -380.523073517 A.U. after 14 cycles Convg = 0.7293D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 113 NBasis= 113 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 113 NOA= 26 NOB= 26 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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= 36 IRICut= 36 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 36 degrees of freedom in the 1st order CPHF. 33 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 33 vectors were produced by pass 1. 33 vectors were produced by pass 2. 33 vectors were produced by pass 3. 33 vectors were produced by pass 4. 25 vectors were produced by pass 5. 5 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.72D-15 Conv= 1.00D-12. Inverted reduced A of dimension 196 with in-core refinement. Isotropic polarizability for W= 0.000000 44.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22753 -19.16654 -19.16654 -10.34571 -10.34570 Alpha occ. eigenvalues -- -10.23700 -10.23679 -1.14589 -1.08027 -1.04186 Alpha occ. eigenvalues -- -0.83576 -0.72130 -0.65407 -0.58261 -0.53237 Alpha occ. eigenvalues -- -0.49395 -0.48298 -0.45303 -0.44512 -0.43890 Alpha occ. eigenvalues -- -0.43817 -0.39961 -0.37371 -0.33574 -0.31356 Alpha occ. eigenvalues -- -0.28614 Alpha virt. eigenvalues -- -0.03218 -0.00942 0.06424 0.11289 0.12409 Alpha virt. eigenvalues -- 0.14042 0.14328 0.19564 0.20807 0.26909 Alpha virt. eigenvalues -- 0.30916 0.31098 0.37640 0.46014 0.48654 Alpha virt. eigenvalues -- 0.54891 0.55764 0.56976 0.58019 0.59484 Alpha virt. eigenvalues -- 0.59878 0.64735 0.67288 0.70364 0.73464 Alpha virt. eigenvalues -- 0.80353 0.80704 0.81711 0.84736 0.87330 Alpha virt. eigenvalues -- 0.89845 0.91425 0.94496 0.97118 1.00335 Alpha virt. eigenvalues -- 1.00434 1.04149 1.05413 1.08169 1.22336 Alpha virt. eigenvalues -- 1.34798 1.35732 1.37524 1.42063 1.42652 Alpha virt. eigenvalues -- 1.56278 1.65264 1.67311 1.69658 1.73284 Alpha virt. eigenvalues -- 1.73329 1.75650 1.76254 1.78723 1.79820 Alpha virt. eigenvalues -- 1.80757 1.88446 1.91904 1.93741 1.97513 Alpha virt. eigenvalues -- 1.98066 2.01387 2.05119 2.16598 2.22361 Alpha virt. eigenvalues -- 2.31057 2.34978 2.43925 2.45688 2.47433 Alpha virt. eigenvalues -- 2.62636 2.64456 2.65889 2.67266 2.73320 Alpha virt. eigenvalues -- 2.76988 2.95809 2.96632 3.11860 3.19266 Alpha virt. eigenvalues -- 3.97346 3.99838 4.10677 4.13218 4.41741 Alpha virt. eigenvalues -- 4.43355 4.79289 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.22753 -19.16654 -19.16654 -10.34571 -10.34570 1 1 O 1S 0.99265 0.00000 0.00002 0.00000 0.00003 2 2S 0.02564 0.00000 -0.00001 0.00000 0.00069 3 2PX 0.00000 0.00006 0.00000 -0.00016 0.00000 4 2PY -0.00091 0.00000 -0.00002 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.01409 0.00000 0.00001 -0.00001 -0.00241 7 3PX 0.00000 -0.00020 0.00001 0.00252 -0.00001 8 3PY -0.00036 0.00002 0.00035 0.00000 0.00117 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00836 -0.00001 -0.00015 0.00000 -0.00053 11 4YY -0.00843 0.00000 0.00001 0.00000 -0.00005 12 4ZZ -0.00833 0.00000 -0.00005 0.00000 0.00067 13 4XY 0.00000 0.00003 0.00000 -0.00061 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 -0.00001 0.00008 -0.00001 -0.69959 0.70477 17 2S 0.00022 0.00004 0.00034 -0.03499 0.03405 18 2PX -0.00030 0.00003 -0.00012 0.00028 -0.00012 19 2PY 0.00030 0.00006 -0.00002 -0.00064 0.00067 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00170 0.00200 -0.00275 0.00678 -0.00345 22 3PX 0.00092 0.00433 -0.00260 -0.00739 0.00087 23 3PY -0.00170 0.00186 -0.00141 -0.00648 0.00219 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00011 0.00068 -0.00074 0.00550 -0.00556 26 4YY 0.00012 0.00028 -0.00015 0.00605 -0.00641 27 4ZZ 0.00000 0.00017 -0.00003 0.00637 -0.00690 28 4XY -0.00015 0.00030 -0.00039 -0.00016 0.00020 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 0.00002 0.00000 0.00002 -0.00059 0.00063 32 2S 0.00017 0.00001 0.00009 0.00034 -0.00017 33 2PX 0.00003 -0.00001 0.00000 0.00005 -0.00002 34 2PY -0.00003 0.00007 -0.00002 -0.00002 -0.00021 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00090 0.00181 -0.00078 -0.00872 0.00231 37 3PX -0.00040 -0.00084 0.00030 0.00138 0.00018 38 3PY -0.00020 0.00020 -0.00035 -0.00330 0.00114 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00001 -0.00001 0.00001 0.00018 -0.00009 41 4YY -0.00006 -0.00006 0.00004 0.00034 -0.00034 42 4ZZ 0.00002 0.00002 0.00004 0.00008 -0.00011 43 4XY -0.00001 0.00000 0.00006 0.00009 -0.00010 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 0.00002 0.00000 0.00002 0.00059 0.00062 47 2S 0.00017 0.00000 0.00009 -0.00034 -0.00017 48 2PX -0.00003 -0.00001 0.00000 0.00005 0.00002 49 2PY -0.00003 -0.00007 -0.00001 0.00001 -0.00021 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00090 -0.00189 -0.00055 0.00874 0.00225 52 3PX 0.00040 -0.00087 -0.00019 0.00138 -0.00019 53 3PY -0.00020 -0.00025 -0.00032 0.00331 0.00111 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00001 0.00001 0.00001 -0.00018 -0.00009 56 4YY -0.00006 0.00006 0.00003 -0.00034 -0.00034 57 4ZZ 0.00002 -0.00002 0.00004 -0.00008 -0.00011 58 4XY 0.00001 0.00000 -0.00006 0.00009 0.00010 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.00001 -0.00008 0.00000 0.70502 0.69934 62 2S 0.00022 0.00000 0.00034 0.03525 0.03378 63 2PX 0.00030 0.00004 0.00012 0.00028 0.00011 64 2PY 0.00030 -0.00006 -0.00001 0.00065 0.00067 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00170 -0.00232 -0.00249 -0.00681 -0.00340 67 3PX -0.00092 0.00462 0.00205 -0.00739 -0.00082 68 3PY -0.00170 -0.00202 -0.00117 0.00650 0.00214 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00011 -0.00077 -0.00065 -0.00554 -0.00552 71 4YY 0.00012 -0.00029 -0.00011 -0.00610 -0.00636 72 4ZZ 0.00000 -0.00017 -0.00001 -0.00643 -0.00685 73 4XY 0.00015 0.00034 0.00035 -0.00016 -0.00020 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 O 1S -0.00004 -0.65729 0.74386 -0.00010 -0.00011 77 2S -0.00001 -0.01659 0.01913 -0.00130 0.00037 78 2PX 0.00001 0.00077 -0.00089 0.00004 -0.00002 79 2PY -0.00004 0.00033 -0.00040 -0.00003 0.00006 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00049 -0.01222 0.01150 0.00911 -0.00267 82 3PX -0.00025 0.00168 -0.00147 -0.00295 0.00177 83 3PY 0.00028 0.00077 -0.00059 -0.00062 0.00023 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00008 0.00526 -0.00575 -0.00037 -0.00018 86 4YY -0.00008 0.00562 -0.00614 -0.00085 0.00025 87 4ZZ 0.00002 0.00571 -0.00623 -0.00087 0.00034 88 4XY 0.00001 -0.00023 0.00024 0.00011 -0.00011 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 O 1S -0.00004 0.74379 0.65737 0.00010 -0.00011 92 2S -0.00001 0.01882 0.01694 0.00130 0.00036 93 2PX -0.00001 0.00087 0.00079 0.00004 0.00002 94 2PY -0.00004 -0.00038 -0.00035 0.00003 0.00006 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00049 0.01354 0.00991 -0.00913 -0.00260 97 3PX 0.00025 0.00185 0.00125 -0.00297 -0.00175 98 3PY 0.00028 -0.00084 -0.00049 0.00062 0.00023 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00008 -0.00593 -0.00506 0.00037 -0.00018 101 4YY -0.00008 -0.00633 -0.00540 0.00085 0.00025 102 4ZZ 0.00002 -0.00643 -0.00549 0.00088 0.00034 103 4XY -0.00001 -0.00026 -0.00021 0.00011 0.00011 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S 0.00004 -0.00003 0.00002 0.00024 -0.00010 107 2S 0.00009 -0.00004 0.00002 -0.00024 0.00016 108 9 H 1S 0.00004 -0.00003 0.00002 0.00024 -0.00010 109 2S 0.00009 -0.00004 0.00002 -0.00024 0.00016 110 10 H 1S 0.00004 0.00003 0.00001 -0.00024 -0.00010 111 2S 0.00009 0.00004 0.00002 0.00024 0.00015 112 11 H 1S 0.00004 0.00003 0.00001 -0.00024 -0.00010 113 2S 0.00009 0.00004 0.00002 0.00024 0.00015 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.23700 -10.23679 -1.14589 -1.08027 -1.04186 1 1 O 1S -0.00003 0.00000 -0.16522 0.00000 0.11329 2 2S -0.00017 0.00000 0.35789 0.00000 -0.25031 3 2PX 0.00000 -0.00012 0.00000 -0.05647 0.00000 4 2PY 0.00000 0.00000 -0.09683 0.00000 0.06741 5 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00001 6 3S 0.00022 0.00000 0.37386 0.00000 -0.27107 7 3PX 0.00000 0.00059 0.00000 -0.03527 0.00000 8 3PY 0.00037 0.00000 -0.05606 0.00000 0.03988 9 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00001 10 4XX -0.00002 0.00000 0.00775 0.00000 0.00539 11 4YY -0.00007 0.00000 0.00234 0.00000 -0.00222 12 4ZZ -0.00019 0.00000 -0.01089 0.00000 0.00531 13 4XY 0.00000 0.00001 0.00000 0.00777 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 -0.00082 -0.00083 -0.09085 0.08922 -0.03330 17 2S -0.00033 -0.00025 0.17578 -0.16984 0.06988 18 2PX -0.00001 0.00005 -0.02629 -0.12260 0.19212 19 2PY 0.00014 -0.00001 0.06189 -0.06102 0.02209 20 2PZ 0.00000 0.00000 0.00002 -0.00003 0.00002 21 3S 0.00354 0.00558 0.03244 -0.05220 0.01906 22 3PX -0.00081 -0.00051 0.00036 0.05368 -0.01820 23 3PY -0.00241 -0.00332 -0.02645 0.03601 -0.00218 24 3PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 25 4XX -0.00007 -0.00016 0.01388 -0.00817 0.00080 26 4YY -0.00035 -0.00037 -0.00674 0.01040 -0.00718 27 4ZZ -0.00016 -0.00013 -0.01543 0.01662 -0.00616 28 4XY -0.00007 -0.00009 -0.00500 -0.01290 0.02207 29 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00001 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.70196 0.70242 -0.01822 0.00952 0.00311 32 2S 0.03552 0.03623 0.03365 -0.01654 -0.00512 33 2PX 0.00002 -0.00009 -0.00385 -0.01068 0.01248 34 2PY 0.00016 0.00020 0.02465 -0.01287 -0.00399 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.01097 -0.02053 0.00587 0.02280 -0.00628 37 3PX -0.00106 0.00228 -0.00434 -0.01298 0.01060 38 3PY -0.00132 -0.00253 0.00001 0.00485 -0.00565 39 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 40 4XX -0.00674 -0.00606 0.00020 0.00045 0.00071 41 4YY -0.00655 -0.00626 0.00555 -0.00409 0.00022 42 4ZZ -0.00636 -0.00613 -0.00109 0.00074 0.00085 43 4XY -0.00003 -0.00003 0.00043 -0.00268 0.00381 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 0.70217 -0.70220 -0.01822 -0.00952 0.00311 47 2S 0.03553 -0.03622 0.03365 0.01654 -0.00512 48 2PX -0.00002 -0.00009 0.00385 -0.01068 -0.01248 49 2PY 0.00016 -0.00020 0.02465 0.01287 -0.00399 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.01098 0.02053 0.00587 -0.02280 -0.00628 52 3PX 0.00106 0.00228 0.00434 -0.01298 -0.01060 53 3PY -0.00132 0.00253 0.00001 -0.00486 -0.00565 54 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00001 55 4XX -0.00674 0.00605 0.00020 -0.00045 0.00071 56 4YY -0.00655 0.00626 0.00555 0.00409 0.00022 57 4ZZ -0.00636 0.00613 -0.00109 -0.00074 0.00085 58 4XY 0.00003 -0.00003 -0.00043 -0.00268 -0.00381 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.00082 0.00083 -0.09085 -0.08922 -0.03330 62 2S -0.00033 0.00025 0.17578 0.16984 0.06987 63 2PX 0.00001 0.00005 0.02629 -0.12261 -0.19212 64 2PY 0.00014 0.00001 0.06189 0.06102 0.02209 65 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 66 3S 0.00354 -0.00558 0.03244 0.05220 0.01906 67 3PX 0.00081 -0.00051 -0.00036 0.05368 0.01820 68 3PY -0.00241 0.00332 -0.02645 -0.03601 -0.00218 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00007 0.00016 0.01388 0.00817 0.00080 71 4YY -0.00035 0.00037 -0.00674 -0.01040 -0.00718 72 4ZZ -0.00016 0.00013 -0.01543 -0.01662 -0.00616 73 4XY 0.00007 -0.00009 0.00500 -0.01290 -0.02207 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 O 1S -0.00004 0.00001 -0.06475 0.13691 -0.12572 77 2S -0.00019 0.00005 0.13946 -0.29031 0.27301 78 2PX 0.00001 -0.00001 -0.06210 0.10991 -0.08911 79 2PY 0.00001 -0.00004 -0.02067 0.04861 -0.04801 80 2PZ 0.00000 0.00000 -0.00001 0.00003 -0.00002 81 3S 0.00087 -0.00032 0.12917 -0.30778 0.25687 82 3PX -0.00030 -0.00005 -0.02743 0.04441 -0.02657 83 3PY 0.00019 0.00064 -0.00178 0.01825 -0.01798 84 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00001 85 4XX -0.00002 0.00013 0.00604 -0.00356 0.00203 86 4YY -0.00011 0.00000 -0.00453 0.00759 -0.00348 87 4ZZ -0.00019 -0.00003 -0.00250 0.00739 -0.00499 88 4XY -0.00003 -0.00008 0.00253 -0.00701 0.00650 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 O 1S -0.00004 -0.00001 -0.06475 -0.13691 -0.12572 92 2S -0.00019 -0.00005 0.13946 0.29031 0.27301 93 2PX -0.00001 -0.00001 0.06210 0.10992 0.08911 94 2PY 0.00001 0.00004 -0.02067 -0.04861 -0.04801 95 2PZ 0.00000 0.00000 0.00000 0.00001 0.00001 96 3S 0.00087 0.00032 0.12917 0.30779 0.25686 97 3PX 0.00030 -0.00005 0.02743 0.04441 0.02657 98 3PY 0.00019 -0.00064 -0.00178 -0.01825 -0.01798 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00002 -0.00013 0.00604 0.00356 0.00203 101 4YY -0.00011 0.00000 -0.00453 -0.00759 -0.00348 102 4ZZ -0.00019 0.00003 -0.00250 -0.00739 -0.00499 103 4XY 0.00003 -0.00008 -0.00253 -0.00701 -0.00650 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S -0.00009 0.00027 0.00521 -0.00424 0.00027 107 2S 0.00193 0.00197 0.00000 -0.00018 -0.00052 108 9 H 1S -0.00009 0.00027 0.00521 -0.00424 0.00028 109 2S 0.00193 0.00197 0.00000 -0.00017 -0.00053 110 10 H 1S -0.00009 -0.00027 0.00521 0.00424 0.00027 111 2S 0.00193 -0.00197 0.00000 0.00018 -0.00052 112 11 H 1S -0.00009 -0.00027 0.00521 0.00424 0.00027 113 2S 0.00193 -0.00197 0.00000 0.00018 -0.00053 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.83576 -0.72130 -0.65407 -0.58261 -0.53237 1 1 O 1S 0.05585 0.00000 0.00000 0.06737 0.00000 2 2S -0.12949 0.00000 0.00000 -0.16061 0.00000 3 2PX 0.00000 0.18289 0.39569 0.00000 0.00000 4 2PY -0.03245 0.00000 0.00000 -0.21667 -0.00003 5 2PZ 0.00000 -0.00002 -0.00002 -0.00003 0.23041 6 3S -0.15445 0.00000 0.00000 -0.22816 0.00000 7 3PX 0.00000 0.08828 0.19027 0.00000 0.00000 8 3PY -0.01294 0.00000 0.00000 -0.12022 -0.00002 9 3PZ 0.00000 -0.00001 -0.00001 -0.00001 0.13877 10 4XX -0.00388 0.00000 0.00000 -0.00640 0.00000 11 4YY 0.00714 0.00000 0.00000 0.01963 0.00000 12 4ZZ -0.00081 0.00000 0.00000 -0.00591 0.00000 13 4XY 0.00000 -0.01595 -0.02049 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 -0.01667 16 2 C 1S -0.03088 -0.08243 -0.05381 -0.07270 -0.00001 17 2S 0.06316 0.17734 0.12150 0.16241 0.00002 18 2PX -0.02803 -0.12037 -0.15457 -0.06184 0.00000 19 2PY -0.12574 -0.08796 0.17886 -0.13825 -0.00006 20 2PZ -0.00001 -0.00001 0.00002 -0.00002 0.18850 21 3S 0.03429 0.13008 0.09522 0.11731 0.00002 22 3PX -0.01328 -0.02204 -0.02627 -0.04504 0.00001 23 3PY -0.01350 -0.03470 0.01011 -0.06000 -0.00002 24 3PZ 0.00000 -0.00001 0.00000 -0.00001 0.08337 25 4XX -0.00495 -0.01220 -0.00310 0.00125 0.00000 26 4YY 0.00699 0.00938 0.00058 -0.01070 0.00000 27 4ZZ -0.00194 -0.00695 -0.00744 -0.00557 0.00000 28 4XY 0.00893 -0.00915 -0.01723 0.00556 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00505 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00032 31 3 C 1S -0.14022 -0.10478 0.06414 0.04284 0.00000 32 2S 0.26619 0.20653 -0.12703 -0.08601 0.00000 33 2PX -0.05270 0.09701 -0.07508 0.02109 0.00004 34 2PY 0.02703 0.04724 0.02960 0.23131 0.00004 35 2PZ 0.00001 -0.00002 0.00002 -0.00002 0.24233 36 3S 0.22629 0.20629 -0.14715 -0.10276 -0.00002 37 3PX -0.00650 0.01303 -0.03818 0.00861 0.00002 38 3PY 0.00843 0.00251 -0.00306 0.07853 0.00000 39 3PZ 0.00000 0.00000 0.00001 -0.00001 0.11557 40 4XX 0.00409 -0.01320 0.00544 -0.00483 0.00000 41 4YY -0.00319 0.00566 0.00402 0.01358 0.00000 42 4ZZ -0.00239 0.00324 -0.00479 -0.00985 0.00000 43 4XY -0.00375 -0.00033 0.00191 0.00073 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00349 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00251 46 4 C 1S -0.14022 0.10478 -0.06414 0.04284 0.00000 47 2S 0.26619 -0.20653 0.12703 -0.08601 -0.00001 48 2PX 0.05270 0.09701 -0.07508 -0.02109 0.00005 49 2PY 0.02703 -0.04724 -0.02960 0.23131 0.00003 50 2PZ -0.00001 -0.00002 0.00002 -0.00003 0.24233 51 3S 0.22629 -0.20629 0.14715 -0.10276 0.00001 52 3PX 0.00650 0.01303 -0.03818 -0.00861 0.00003 53 3PY 0.00843 -0.00251 0.00306 0.07853 0.00003 54 3PZ 0.00000 -0.00001 0.00000 -0.00001 0.11557 55 4XX 0.00409 0.01320 -0.00544 -0.00483 0.00000 56 4YY -0.00319 -0.00566 -0.00402 0.01358 0.00000 57 4ZZ -0.00239 -0.00324 0.00479 -0.00985 0.00000 58 4XY 0.00375 -0.00033 0.00191 -0.00073 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00349 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00251 61 5 C 1S -0.03088 0.08243 0.05381 -0.07270 0.00001 62 2S 0.06316 -0.17734 -0.12150 0.16241 -0.00003 63 2PX 0.02803 -0.12037 -0.15457 0.06184 0.00001 64 2PY -0.12574 0.08796 -0.17886 -0.13825 0.00002 65 2PZ 0.00001 -0.00003 0.00000 -0.00001 0.18850 66 3S 0.03429 -0.13008 -0.09522 0.11731 -0.00005 67 3PX 0.01328 -0.02204 -0.02627 0.04504 0.00000 68 3PY -0.01350 0.03470 -0.01011 -0.06000 0.00002 69 3PZ 0.00000 -0.00001 0.00000 0.00000 0.08337 70 4XX -0.00495 0.01220 0.00310 0.00125 0.00000 71 4YY 0.00699 -0.00938 -0.00058 -0.01070 0.00000 72 4ZZ -0.00194 0.00695 0.00744 -0.00557 0.00000 73 4XY -0.00893 -0.00915 -0.01723 -0.00556 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00505 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00032 76 6 O 1S 0.01651 0.05335 0.03351 0.02186 0.00001 77 2S -0.03868 -0.12000 -0.07414 -0.05662 -0.00002 78 2PX 0.01297 -0.01605 -0.06536 -0.02008 -0.00004 79 2PY -0.01764 -0.01779 0.05812 -0.06427 -0.00005 80 2PZ 0.00000 0.00000 0.00000 -0.00001 0.11324 81 3S -0.03031 -0.13790 -0.09656 -0.03440 -0.00007 82 3PX 0.00129 -0.01393 -0.03437 -0.02382 -0.00001 83 3PY -0.00949 -0.00657 0.02996 -0.03728 -0.00002 84 3PZ 0.00000 0.00000 0.00000 -0.00001 0.05580 85 4XX -0.00244 0.00413 0.01003 -0.00040 0.00001 86 4YY 0.00195 0.00282 -0.00382 0.00051 0.00000 87 4ZZ -0.00010 0.00042 0.00026 -0.00257 0.00000 88 4XY 0.00202 0.00289 -0.00261 0.00569 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00920 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00419 91 7 O 1S 0.01651 -0.05335 -0.03351 0.02186 -0.00001 92 2S -0.03868 0.12000 0.07414 -0.05662 0.00003 93 2PX -0.01297 -0.01606 -0.06536 0.02008 -0.00003 94 2PY -0.01764 0.01779 -0.05812 -0.06427 0.00003 95 2PZ 0.00000 -0.00001 0.00000 0.00000 0.11324 96 3S -0.03032 0.13790 0.09656 -0.03440 0.00005 97 3PX -0.00129 -0.01393 -0.03437 0.02382 -0.00001 98 3PY -0.00950 0.00657 -0.02996 -0.03728 0.00001 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.05580 100 4XX -0.00244 -0.00413 -0.01003 -0.00040 0.00000 101 4YY 0.00195 -0.00282 0.00382 0.00051 0.00000 102 4ZZ -0.00010 -0.00042 -0.00026 -0.00257 0.00000 103 4XY -0.00202 0.00289 -0.00261 -0.00569 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00920 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00419 106 8 H 1S 0.07291 0.08031 -0.06774 -0.08420 -0.10544 107 2S 0.00930 0.01957 -0.02542 -0.04599 -0.05896 108 9 H 1S 0.07291 0.08030 -0.06774 -0.08422 0.10540 109 2S 0.00930 0.01957 -0.02542 -0.04601 0.05893 110 10 H 1S 0.07291 -0.08031 0.06774 -0.08420 0.10542 111 2S 0.00930 -0.01957 0.02542 -0.04600 0.05895 112 11 H 1S 0.07291 -0.08030 0.06774 -0.08421 -0.10542 113 2S 0.00930 -0.01957 0.02542 -0.04600 -0.05894 16 17 18 19 20 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.49395 -0.48298 -0.45303 -0.44512 -0.43890 1 1 O 1S 0.01308 0.00000 -0.00002 0.00002 -0.03404 2 2S -0.02865 0.00000 0.00004 -0.00005 0.07611 3 2PX 0.00000 0.16483 -0.00003 0.00000 -0.00001 4 2PY -0.14854 0.00000 0.00003 -0.00005 0.03217 5 2PZ -0.00002 0.00009 0.36177 0.00000 -0.00011 6 3S -0.05486 0.00000 0.00009 -0.00010 0.16526 7 3PX 0.00000 0.07005 -0.00001 -0.00001 0.00000 8 3PY -0.08448 0.00000 0.00001 -0.00002 0.00559 9 3PZ -0.00001 0.00005 0.23391 0.00000 -0.00008 10 4XX -0.01047 0.00000 0.00000 0.00001 -0.00994 11 4YY 0.01236 0.00000 0.00000 0.00000 -0.00145 12 4ZZ -0.00254 0.00000 0.00000 0.00000 0.00036 13 4XY 0.00000 0.00045 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00916 0.00001 15 4YZ 0.00000 -0.00001 -0.02006 0.00000 0.00001 16 2 C 1S 0.04939 0.06233 0.00001 -0.00001 0.01845 17 2S -0.12246 -0.14351 -0.00002 0.00004 -0.05043 18 2PX -0.17445 -0.13946 0.00009 0.00001 -0.05825 19 2PY -0.01066 0.14236 -0.00004 0.00003 -0.17293 20 2PZ 0.00001 0.00008 0.16427 0.22698 0.00006 21 3S -0.10257 -0.11884 -0.00001 0.00001 -0.01717 22 3PX -0.04286 0.01365 0.00001 -0.00003 0.03471 23 3PY 0.00572 0.08918 -0.00003 -0.00001 -0.03113 24 3PZ 0.00001 0.00005 0.09338 0.11037 0.00004 25 4XX 0.01465 0.00399 0.00000 0.00000 0.00146 26 4YY 0.00105 0.01418 0.00000 -0.00001 0.00341 27 4ZZ 0.00318 0.00440 0.00001 0.00000 0.00380 28 4XY 0.00437 -0.00767 0.00000 0.00001 -0.01787 29 4XZ 0.00000 0.00000 -0.00398 0.01072 0.00001 30 4YZ 0.00000 0.00001 0.01668 -0.00054 -0.00001 31 3 C 1S -0.00791 -0.03460 0.00000 0.00000 0.01325 32 2S 0.01587 0.06911 -0.00001 0.00001 -0.03421 33 2PX -0.18859 0.03756 0.00004 -0.00017 0.30995 34 2PY 0.02793 -0.16998 -0.00001 0.00002 0.02299 35 2PZ 0.00002 0.00000 -0.21459 0.22031 0.00017 36 3S 0.02072 0.12751 -0.00003 -0.00001 -0.01163 37 3PX -0.07663 0.00809 0.00002 -0.00007 0.13614 38 3PY 0.01993 -0.06422 -0.00001 0.00000 0.02427 39 3PZ 0.00000 0.00000 -0.10113 0.11387 0.00008 40 4XX 0.00436 -0.00356 0.00000 0.00001 -0.00991 41 4YY -0.00321 -0.00814 0.00000 0.00000 0.00645 42 4ZZ -0.00688 0.00977 0.00001 -0.00001 0.00708 43 4XY -0.00577 -0.01349 0.00000 0.00000 -0.00010 44 4XZ 0.00000 0.00000 -0.00277 0.01665 0.00002 45 4YZ 0.00000 0.00000 0.01292 -0.00261 -0.00001 46 4 C 1S -0.00791 0.03460 0.00000 -0.00001 0.01326 47 2S 0.01587 -0.06911 -0.00001 0.00003 -0.03421 48 2PX 0.18859 0.03756 -0.00012 0.00015 -0.30994 49 2PY 0.02793 0.16998 0.00004 -0.00012 0.02305 50 2PZ -0.00004 -0.00005 -0.21459 -0.22031 -0.00005 51 3S 0.02072 -0.12751 0.00003 0.00001 -0.01162 52 3PX 0.07663 0.00809 -0.00004 0.00007 -0.13613 53 3PY 0.01993 0.06422 0.00004 -0.00007 0.02430 54 3PZ -0.00001 -0.00002 -0.10113 -0.11387 -0.00002 55 4XX 0.00436 0.00356 0.00000 0.00001 -0.00991 56 4YY -0.00321 0.00814 0.00001 0.00000 0.00645 57 4ZZ -0.00688 -0.00977 -0.00001 -0.00001 0.00708 58 4XY 0.00577 -0.01349 0.00000 0.00001 0.00009 59 4XZ 0.00000 0.00000 0.00277 0.01665 0.00002 60 4YZ 0.00000 0.00000 0.01292 0.00261 0.00000 61 5 C 1S 0.04940 -0.06233 0.00002 -0.00001 0.01844 62 2S -0.12246 0.14351 -0.00004 0.00004 -0.05042 63 2PX 0.17445 -0.13946 0.00010 -0.00007 0.05831 64 2PY -0.01066 -0.14236 -0.00012 0.00015 -0.17299 65 2PZ -0.00003 0.00004 0.16427 -0.22698 -0.00017 66 3S -0.10257 0.11884 -0.00004 0.00000 -0.01716 67 3PX 0.04286 0.01366 -0.00003 0.00002 -0.03471 68 3PY 0.00572 -0.08918 0.00000 0.00001 -0.03114 69 3PZ -0.00002 0.00002 0.09338 -0.11037 -0.00010 70 4XX 0.01465 -0.00399 0.00000 0.00000 0.00146 71 4YY 0.00105 -0.01418 0.00001 0.00000 0.00341 72 4ZZ 0.00318 -0.00440 0.00000 0.00000 0.00380 73 4XY -0.00437 -0.00767 0.00001 -0.00001 0.01787 74 4XZ 0.00000 0.00000 0.00398 0.01072 0.00000 75 4YZ 0.00000 0.00000 0.01668 0.00054 -0.00001 76 6 O 1S -0.07362 -0.05028 0.00002 0.00002 -0.02829 77 2S 0.15414 0.11515 -0.00003 -0.00004 0.06104 78 2PX 0.24705 0.15755 -0.00010 -0.00017 0.25323 79 2PY 0.15351 0.20782 -0.00009 -0.00005 -0.05346 80 2PZ 0.00009 0.00012 0.14816 0.22980 0.00014 81 3S 0.31450 0.16827 -0.00008 -0.00007 0.10647 82 3PX 0.11630 0.08924 -0.00005 -0.00010 0.14476 83 3PY 0.07226 0.11139 -0.00004 -0.00003 -0.03741 84 3PZ 0.00004 0.00007 0.08106 0.13459 0.00009 85 4XX -0.01949 -0.00741 0.00001 0.00001 -0.01702 86 4YY -0.00884 -0.00660 0.00001 0.00000 0.00649 87 4ZZ -0.00024 0.00327 0.00000 -0.00001 0.00161 88 4XY -0.01183 -0.01438 0.00001 0.00001 0.00015 89 4XZ -0.00001 -0.00001 -0.01055 -0.01518 -0.00001 90 4YZ 0.00000 -0.00001 -0.00371 -0.00740 0.00000 91 7 O 1S -0.07362 0.05028 -0.00004 0.00003 -0.02830 92 2S 0.15414 -0.11515 0.00008 -0.00007 0.06107 93 2PX -0.24706 0.15755 -0.00023 0.00024 -0.25333 94 2PY 0.15351 -0.20781 0.00003 0.00001 -0.05345 95 2PZ -0.00004 0.00004 0.14816 -0.22980 -0.00019 96 3S 0.31450 -0.16827 0.00013 -0.00011 0.10652 97 3PX -0.11630 0.08923 -0.00013 0.00013 -0.14481 98 3PY 0.07226 -0.11139 0.00001 0.00001 -0.03741 99 3PZ -0.00002 0.00002 0.08106 -0.13459 -0.00011 100 4XX -0.01949 0.00741 -0.00002 0.00002 -0.01703 101 4YY -0.00884 0.00660 0.00000 0.00000 0.00649 102 4ZZ -0.00024 -0.00327 0.00000 0.00000 0.00161 103 4XY 0.01183 -0.01438 0.00000 0.00000 -0.00014 104 4XZ 0.00000 0.00000 0.01055 -0.01518 -0.00001 105 4YZ 0.00000 0.00000 -0.00371 0.00740 0.00001 106 8 H 1S -0.04357 0.08921 0.10962 -0.11557 0.05791 107 2S -0.02840 0.05823 0.08547 -0.08988 0.05159 108 9 H 1S -0.04358 0.08923 -0.10957 0.11544 0.05816 109 2S -0.02840 0.05825 -0.08543 0.08978 0.05180 110 10 H 1S -0.04357 -0.08922 -0.10960 -0.11553 0.05795 111 2S -0.02840 -0.05824 -0.08545 -0.08985 0.05163 112 11 H 1S -0.04358 -0.08922 0.10958 0.11549 0.05808 113 2S -0.02839 -0.05824 0.08545 0.08981 0.05173 21 22 23 24 25 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.43817 -0.39961 -0.37371 -0.33574 -0.31356 1 1 O 1S -0.00001 -0.05773 0.00000 0.00000 0.02565 2 2S 0.00001 0.11766 -0.00001 0.00000 -0.04941 3 2PX 0.04782 0.00000 0.00000 0.00003 0.00000 4 2PY 0.00000 0.48401 -0.00003 -0.00009 0.20838 5 2PZ 0.00011 0.00002 0.00000 0.42856 0.00005 6 3S 0.00003 0.25384 0.00001 0.00006 -0.21644 7 3PX 0.01967 0.00000 0.00000 0.00002 0.00000 8 3PY 0.00000 0.29131 -0.00003 -0.00008 0.17685 9 3PZ 0.00007 0.00001 0.00000 0.32314 0.00005 10 4XX 0.00000 -0.00109 0.00000 0.00000 0.01015 11 4YY 0.00000 -0.02598 0.00000 0.00000 -0.00179 12 4ZZ 0.00000 0.00214 0.00000 -0.00001 0.00740 13 4XY -0.00860 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.00736 0.00000 0.00000 15 4YZ -0.00001 0.00000 0.00000 -0.02033 0.00000 16 2 C 1S -0.01055 0.01750 -0.00001 0.00000 -0.01225 17 2S 0.02786 -0.04398 0.00002 0.00001 0.02835 18 2PX -0.19968 0.09763 -0.00001 0.00000 -0.05646 19 2PY -0.20939 -0.15356 0.00001 0.00000 -0.03234 20 2PZ 0.00000 -0.00003 -0.15223 -0.09442 -0.00002 21 3S 0.05463 -0.03703 0.00002 0.00003 0.06337 22 3PX 0.02148 0.06009 0.00001 0.00007 -0.03690 23 3PY -0.02707 0.01419 0.00001 0.00000 0.09475 24 3PZ 0.00002 -0.00001 -0.09307 -0.04577 0.00000 25 4XX -0.00004 -0.01162 0.00001 0.00001 -0.02914 26 4YY 0.00503 0.01009 0.00000 0.00000 0.02804 27 4ZZ 0.00411 0.00255 -0.00001 0.00000 0.00311 28 4XY -0.00656 0.00459 0.00000 0.00001 0.01839 29 4XZ 0.00000 0.00000 -0.01477 -0.03409 0.00000 30 4YZ 0.00001 0.00000 -0.01420 0.00076 0.00000 31 3 C 1S 0.00721 -0.01977 0.00000 0.00000 -0.01200 32 2S -0.01249 0.04008 0.00001 0.00000 0.02112 33 2PX -0.02991 -0.15047 -0.00002 0.00001 0.14819 34 2PY 0.19823 0.16404 0.00000 0.00000 0.14397 35 2PZ -0.00012 0.00005 0.23528 0.01849 0.00003 36 3S 0.02330 0.10877 0.00004 -0.00003 0.10466 37 3PX -0.03247 -0.05084 -0.00001 0.00001 0.08514 38 3PY 0.10708 0.10097 -0.00001 -0.00001 0.11199 39 3PZ -0.00007 0.00002 0.14068 0.03677 0.00001 40 4XX -0.00261 0.00611 0.00001 0.00000 -0.00698 41 4YY 0.00942 -0.00080 0.00000 0.00000 0.00369 42 4ZZ -0.00814 -0.00956 -0.00001 0.00000 0.00158 43 4XY 0.00940 0.00302 0.00000 0.00000 -0.00353 44 4XZ -0.00001 0.00000 0.01588 -0.00208 0.00000 45 4YZ 0.00000 0.00000 -0.01299 -0.00242 0.00000 46 4 C 1S -0.00720 -0.01977 0.00000 0.00000 -0.01200 47 2S 0.01247 0.04008 0.00001 -0.00002 0.02112 48 2PX -0.03001 0.15047 0.00001 0.00000 -0.14819 49 2PY -0.19822 0.16404 -0.00004 -0.00004 0.14397 50 2PZ 0.00001 -0.00003 -0.23528 0.01849 -0.00003 51 3S -0.02330 0.10877 -0.00001 0.00000 0.10466 52 3PX -0.03252 0.05084 -0.00001 0.00004 -0.08514 53 3PY -0.10708 0.10097 -0.00003 0.00000 0.11200 54 3PZ 0.00001 -0.00002 -0.14068 0.03677 -0.00002 55 4XX 0.00261 0.00611 0.00001 0.00000 -0.00698 56 4YY -0.00942 -0.00080 0.00000 0.00000 0.00369 57 4ZZ 0.00814 -0.00956 -0.00002 0.00000 0.00158 58 4XY 0.00940 -0.00302 0.00000 0.00000 0.00353 59 4XZ 0.00000 0.00000 0.01588 0.00208 0.00000 60 4YZ 0.00001 0.00000 0.01299 -0.00242 0.00000 61 5 C 1S 0.01055 0.01750 0.00000 0.00000 -0.01225 62 2S -0.02787 -0.04398 0.00000 -0.00001 0.02835 63 2PX -0.19966 -0.09763 -0.00001 -0.00001 0.05646 64 2PY 0.20933 -0.15356 0.00001 0.00002 -0.03234 65 2PZ 0.00010 -0.00003 0.15223 -0.09442 0.00000 66 3S -0.05464 -0.03703 -0.00001 -0.00004 0.06337 67 3PX 0.02147 -0.06009 0.00001 0.00000 0.03690 68 3PY 0.02706 0.01419 -0.00001 -0.00002 0.09476 69 3PZ 0.00006 -0.00002 0.09307 -0.04577 -0.00001 70 4XX 0.00004 -0.01162 0.00000 0.00000 -0.02914 71 4YY -0.00503 0.01009 0.00000 -0.00001 0.02804 72 4ZZ -0.00411 0.00255 0.00000 0.00000 0.00311 73 4XY -0.00655 -0.00459 0.00000 0.00000 -0.01839 74 4XZ 0.00000 0.00000 -0.01477 0.03409 0.00000 75 4YZ 0.00001 0.00000 0.01420 0.00076 0.00000 76 6 O 1S -0.04167 0.00032 0.00000 0.00000 0.00145 77 2S 0.09211 0.00376 0.00000 0.00001 -0.00298 78 2PX 0.30691 0.07160 0.00009 0.00010 -0.09506 79 2PY 0.03466 -0.10216 0.00003 0.00005 0.38314 80 2PZ 0.00011 -0.00003 -0.28124 -0.35073 0.00002 81 3S 0.15375 -0.03556 0.00002 -0.00005 -0.01943 82 3PX 0.17015 0.05458 0.00005 0.00007 -0.05920 83 3PY 0.01434 -0.06021 0.00002 0.00005 0.25361 84 3PZ 0.00006 -0.00001 -0.17887 -0.24286 0.00001 85 4XX -0.01882 -0.00684 -0.00001 0.00000 0.00810 86 4YY 0.00364 0.00983 0.00000 0.00000 -0.00882 87 4ZZ 0.00348 0.00122 0.00001 0.00001 0.00154 88 4XY -0.00411 0.00547 0.00000 -0.00001 -0.01259 89 4XZ -0.00001 0.00000 0.01601 0.01702 0.00000 90 4YZ 0.00000 0.00000 0.00665 0.00919 0.00000 91 7 O 1S 0.04166 0.00032 0.00000 0.00000 0.00145 92 2S -0.09209 0.00376 0.00000 0.00000 -0.00298 93 2PX 0.30683 -0.07159 0.00000 0.00003 0.09506 94 2PY -0.03468 -0.10216 -0.00001 -0.00005 0.38314 95 2PZ 0.00013 -0.00005 0.28124 -0.35073 -0.00005 96 3S -0.15371 -0.03556 0.00002 0.00002 -0.01943 97 3PX 0.17010 -0.05458 0.00000 0.00003 0.05921 98 3PY -0.01435 -0.06021 -0.00001 -0.00004 0.25362 99 3PZ 0.00007 -0.00003 0.17887 -0.24286 -0.00003 100 4XX 0.01881 -0.00684 0.00000 0.00000 0.00810 101 4YY -0.00364 0.00983 0.00000 0.00000 -0.00882 102 4ZZ -0.00348 0.00122 0.00000 0.00000 0.00154 103 4XY -0.00411 -0.00547 0.00000 0.00000 0.01259 104 4XZ 0.00001 0.00000 0.01601 -0.01702 0.00000 105 4YZ 0.00000 0.00000 -0.00665 0.00919 0.00000 106 8 H 1S -0.07309 -0.07077 -0.14304 -0.01045 0.01225 107 2S -0.04939 -0.06817 -0.11921 0.01365 0.00156 108 9 H 1S -0.07324 -0.07076 0.14300 0.01044 0.01232 109 2S -0.04950 -0.06816 0.11916 -0.01366 0.00162 110 10 H 1S 0.07316 -0.07075 -0.14304 0.01045 0.01226 111 2S 0.04945 -0.06815 -0.11921 -0.01363 0.00157 112 11 H 1S 0.07320 -0.07079 0.14300 -0.01043 0.01231 113 2S 0.04948 -0.06818 0.11916 0.01368 0.00161 26 27 28 29 30 (A)--O (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- -0.28614 -0.03218 -0.00942 0.06424 0.11289 1 1 O 1S 0.00000 0.00002 0.00002 -0.03455 -0.00004 2 2S 0.00000 -0.00003 -0.00002 0.06204 0.00008 3 2PX -0.25015 -0.00004 0.00000 0.00000 -0.00001 4 2PY 0.00000 0.00002 0.00002 -0.10514 -0.00009 5 2PZ -0.00001 0.00000 0.31563 0.00003 -0.11427 6 3S 0.00000 -0.00014 -0.00020 0.36779 0.00041 7 3PX -0.19100 -0.00006 0.00000 0.00000 0.00007 8 3PY 0.00000 0.00004 0.00007 -0.16275 -0.00017 9 3PZ 0.00000 0.00000 0.30374 0.00002 -0.15864 10 4XX 0.00000 0.00000 0.00000 -0.00530 -0.00001 11 4YY 0.00000 0.00000 0.00000 -0.00286 0.00000 12 4ZZ 0.00000 0.00001 0.00001 -0.01640 -0.00001 13 4XY 0.00717 0.00000 0.00000 0.00000 -0.00001 14 4XZ 0.00000 -0.02852 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00920 0.00000 0.00085 16 2 C 1S -0.01413 -0.00004 -0.00003 0.01839 0.00006 17 2S 0.03641 0.00006 0.00003 0.03184 -0.00003 18 2PX -0.00562 -0.00002 0.00001 0.04621 -0.00003 19 2PY -0.07715 0.00006 0.00003 -0.06448 0.00003 20 2PZ -0.00001 -0.41360 -0.34484 -0.00004 0.18373 21 3S 0.02819 0.00041 0.00030 -0.50810 -0.00127 22 3PX -0.03283 -0.00002 -0.00007 -0.02801 -0.00043 23 3PY 0.05697 0.00003 0.00001 -0.04209 -0.00021 24 3PZ 0.00000 -0.34199 -0.33374 -0.00005 0.32094 25 4XX -0.02114 -0.00001 -0.00001 0.00316 0.00002 26 4YY 0.01703 -0.00001 -0.00001 0.01298 0.00001 27 4ZZ 0.00230 0.00001 0.00001 -0.00464 -0.00002 28 4XY 0.03102 0.00000 -0.00001 -0.00845 0.00002 29 4XZ 0.00000 0.02221 0.01127 0.00000 0.00447 30 4YZ 0.00000 0.00662 0.02101 0.00001 0.00106 31 3 C 1S -0.02459 0.00001 0.00003 -0.08351 -0.00015 32 2S 0.03907 -0.00001 -0.00007 0.12055 0.00019 33 2PX 0.00424 -0.00005 -0.00001 0.10698 -0.00015 34 2PY 0.14543 -0.00008 -0.00005 -0.10590 0.00001 35 2PZ 0.00002 0.00920 -0.04149 -0.00008 -0.30114 36 3S 0.23850 -0.00015 -0.00036 1.36336 0.00224 37 3PX -0.05632 -0.00006 -0.00008 0.47467 -0.00054 38 3PY 0.11873 -0.00011 0.00006 -0.29923 -0.00015 39 3PZ 0.00002 -0.13110 -0.23593 -0.00028 -0.72535 40 4XX -0.00480 0.00000 0.00000 0.00653 -0.00002 41 4YY 0.00348 0.00000 0.00000 0.00040 -0.00001 42 4ZZ -0.00426 0.00000 0.00000 -0.01621 0.00000 43 4XY 0.00606 0.00000 0.00000 0.00743 -0.00002 44 4XZ 0.00000 0.00100 0.00397 0.00000 0.02289 45 4YZ 0.00000 -0.02238 -0.03131 -0.00001 0.00063 46 4 C 1S 0.02459 -0.00001 0.00001 -0.08351 0.00013 47 2S -0.03907 0.00002 0.00001 0.12055 -0.00016 48 2PX 0.00423 0.00003 0.00004 -0.10698 -0.00014 49 2PY -0.14543 0.00000 -0.00005 -0.10590 0.00022 50 2PZ 0.00003 -0.00920 -0.04149 0.00003 -0.30114 51 3S -0.23850 0.00007 -0.00019 1.36336 -0.00209 52 3PX -0.05632 0.00005 0.00005 -0.47467 -0.00059 53 3PY -0.11873 -0.00003 -0.00024 -0.29923 0.00078 54 3PZ 0.00005 0.13110 -0.23592 0.00014 -0.72535 55 4XX 0.00480 0.00000 -0.00001 0.00653 0.00003 56 4YY -0.00348 0.00001 -0.00001 0.00040 -0.00001 57 4ZZ 0.00426 -0.00001 0.00002 -0.01621 0.00001 58 4XY 0.00606 0.00000 -0.00001 -0.00743 0.00000 59 4XZ 0.00000 0.00100 -0.00397 -0.00001 -0.02289 60 4YZ 0.00000 0.02238 -0.03131 -0.00001 0.00063 61 5 C 1S 0.01413 -0.00001 -0.00002 0.01839 0.00006 62 2S -0.03641 0.00001 0.00001 0.03184 -0.00013 63 2PX -0.00562 0.00000 0.00004 -0.04621 -0.00013 64 2PY 0.07715 0.00002 -0.00002 -0.06448 0.00006 65 2PZ -0.00001 0.41361 -0.34484 -0.00006 0.18373 66 3S -0.02819 0.00007 0.00039 -0.50811 -0.00041 67 3PX -0.03283 -0.00002 0.00006 0.02801 -0.00052 68 3PY -0.05697 0.00000 -0.00010 -0.04209 0.00032 69 3PZ -0.00001 0.34199 -0.33373 -0.00006 0.32094 70 4XX 0.02114 0.00000 0.00000 0.00316 0.00001 71 4YY -0.01703 0.00000 0.00000 0.01298 0.00000 72 4ZZ -0.00230 0.00000 0.00000 -0.00464 0.00000 73 4XY 0.03102 0.00000 0.00000 0.00845 0.00001 74 4XZ 0.00000 0.02221 -0.01127 0.00000 -0.00447 75 4YZ 0.00000 -0.00662 0.02101 0.00000 0.00106 76 6 O 1S -0.00057 0.00001 0.00001 -0.01086 -0.00005 77 2S 0.00322 -0.00001 -0.00003 0.00293 0.00007 78 2PX -0.17473 -0.00001 0.00000 -0.02679 -0.00009 79 2PY 0.38412 -0.00005 -0.00003 0.03483 -0.00009 80 2PZ 0.00004 0.31064 0.23076 0.00003 -0.13388 81 3S -0.00493 -0.00008 0.00002 0.21479 0.00081 82 3PX -0.11999 0.00001 -0.00001 -0.10603 -0.00031 83 3PY 0.26183 -0.00004 -0.00004 0.00946 -0.00016 84 3PZ 0.00003 0.30774 0.25631 0.00001 -0.15633 85 4XX 0.01132 0.00000 -0.00001 -0.00191 0.00000 86 4YY -0.01045 0.00000 -0.00001 -0.00480 -0.00002 87 4ZZ 0.00113 0.00001 0.00000 -0.01211 -0.00003 88 4XY -0.00999 0.00000 0.00000 0.00507 0.00001 89 4XZ 0.00000 0.00324 0.00232 0.00000 -0.00214 90 4YZ 0.00000 0.00046 0.00230 0.00000 -0.00361 91 7 O 1S 0.00057 0.00000 0.00000 -0.01086 0.00002 92 2S -0.00322 0.00000 0.00000 0.00293 0.00000 93 2PX -0.17473 0.00000 -0.00003 0.02679 0.00005 94 2PY -0.38411 -0.00002 0.00000 0.03483 0.00006 95 2PZ 0.00001 -0.31064 0.23076 0.00002 -0.13388 96 3S 0.00493 -0.00003 -0.00007 0.21479 -0.00038 97 3PX -0.11999 -0.00001 -0.00005 0.10603 -0.00007 98 3PY -0.26182 -0.00001 0.00003 0.00946 0.00007 99 3PZ 0.00001 -0.30775 0.25631 0.00004 -0.15633 100 4XX -0.01132 0.00000 0.00000 -0.00191 0.00000 101 4YY 0.01045 0.00000 0.00000 -0.00480 0.00001 102 4ZZ -0.00113 0.00000 0.00001 -0.01211 0.00001 103 4XY -0.00999 0.00000 0.00000 -0.00507 0.00001 104 4XZ 0.00000 0.00324 -0.00232 0.00000 0.00214 105 4YZ 0.00000 -0.00046 0.00230 0.00000 -0.00361 106 8 H 1S -0.02728 -0.06821 -0.08738 -0.04089 -0.05219 107 2S -0.04644 -0.21793 -0.38355 -0.91816 -0.89472 108 9 H 1S -0.02727 0.06819 0.08737 -0.04086 0.05221 109 2S -0.04644 0.21793 0.38385 -0.91781 0.89310 110 10 H 1S 0.02727 -0.06822 0.08738 -0.04085 0.05225 111 2S 0.04643 -0.21802 0.38374 -0.91787 0.89511 112 11 H 1S 0.02728 0.06818 -0.08737 -0.04090 -0.05215 113 2S 0.04645 0.21784 -0.38365 -0.91810 -0.89272 31 32 33 34 35 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.12409 0.14042 0.14328 0.19564 0.20807 1 1 O 1S 0.00000 0.07974 0.00000 -0.00002 0.09109 2 2S 0.00000 -0.13860 0.00000 0.00004 -0.18956 3 2PX -0.02119 0.00000 0.27108 -0.00003 0.00000 4 2PY 0.00000 0.19680 0.00000 -0.00010 0.10029 5 2PZ -0.00017 -0.00009 -0.00007 0.00000 0.00004 6 3S 0.00000 -0.96583 0.00001 0.00021 -0.95692 7 3PX -0.08197 0.00000 0.35287 0.00000 0.00000 8 3PY 0.00000 0.39770 0.00000 -0.00015 0.11304 9 3PZ -0.00023 -0.00010 -0.00010 0.00000 0.00006 10 4XX 0.00000 0.01894 0.00000 0.00000 0.04517 11 4YY 0.00000 0.00606 0.00000 0.00000 0.00029 12 4ZZ 0.00000 0.03293 0.00000 0.00000 0.01497 13 4XY 0.00399 0.00000 0.02085 0.00000 0.00000 14 4XZ 0.00000 0.00001 0.00000 -0.00779 0.00000 15 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 16 2 C 1S -0.00740 -0.11264 0.06385 0.00001 -0.01320 17 2S -0.01710 0.15364 -0.11182 -0.00002 0.01523 18 2PX 0.01481 -0.12297 0.18616 0.00006 -0.16639 19 2PY -0.01270 -0.10890 -0.01658 0.00005 0.43356 20 2PZ 0.00030 0.00025 0.00000 -0.06073 0.00008 21 3S 0.35104 1.74390 -0.80201 -0.00019 -0.06794 22 3PX 0.34717 -0.18203 0.40224 0.00022 0.03730 23 3PY 0.14937 -0.17436 0.29159 0.00017 1.02962 24 3PZ 0.00048 0.00040 0.00010 -0.31262 0.00013 25 4XX 0.00199 -0.02178 -0.00023 -0.00001 -0.02001 26 4YY -0.00385 -0.00693 0.02890 0.00000 -0.00455 27 4ZZ 0.00748 0.01499 -0.01052 0.00001 0.01330 28 4XY -0.00198 -0.00592 -0.02779 -0.00002 0.00638 29 4XZ 0.00000 0.00000 0.00000 0.00011 0.00000 30 4YZ 0.00000 -0.00001 0.00001 -0.01038 -0.00001 31 3 C 1S 0.11950 0.03806 0.00137 -0.00002 -0.05016 32 2S -0.14926 -0.05356 -0.01310 0.00001 0.02752 33 2PX 0.02087 0.00854 0.32414 0.00010 0.04312 34 2PY 0.12998 -0.22084 0.08454 -0.00006 -0.01015 35 2PZ -0.00034 -0.00011 -0.00014 0.35408 -0.00005 36 3S -1.81076 -0.48489 0.09850 0.00031 1.11903 37 3PX 0.15850 -0.12495 1.10047 0.00041 0.34382 38 3PY 0.51424 -0.75400 0.33757 0.00012 0.57252 39 3PZ -0.00080 -0.00017 -0.00047 1.32306 -0.00012 40 4XX 0.02131 -0.01371 0.02757 0.00001 -0.00031 41 4YY 0.00119 0.02565 -0.01783 -0.00001 -0.02489 42 4ZZ 0.00185 -0.01086 -0.01149 0.00000 0.01044 43 4XY 0.00513 0.02213 0.01066 0.00001 -0.02405 44 4XZ 0.00002 0.00001 0.00000 0.00994 0.00000 45 4YZ 0.00001 0.00001 0.00000 -0.00175 0.00001 46 4 C 1S -0.11950 0.03806 -0.00137 -0.00001 -0.05016 47 2S 0.14926 -0.05356 0.01310 0.00003 0.02752 48 2PX 0.02087 -0.00853 0.32414 -0.00002 -0.04313 49 2PY -0.12998 -0.22085 -0.08454 -0.00003 -0.01015 50 2PZ -0.00036 -0.00017 -0.00010 -0.35408 0.00001 51 3S 1.81076 -0.48488 -0.09849 0.00015 1.11903 52 3PX 0.15850 0.12497 1.10046 -0.00020 -0.34384 53 3PY -0.51424 -0.75401 -0.33755 0.00009 0.57252 54 3PZ -0.00083 -0.00043 -0.00021 -1.32306 -0.00002 55 4XX -0.02131 -0.01371 -0.02757 0.00001 -0.00031 56 4YY -0.00119 0.02565 0.01783 -0.00001 -0.02489 57 4ZZ -0.00185 -0.01086 0.01149 0.00000 0.01044 58 4XY 0.00513 -0.02213 0.01066 -0.00001 0.02405 59 4XZ -0.00002 -0.00001 0.00000 0.00994 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00175 0.00001 61 5 C 1S 0.00740 -0.11265 -0.06385 0.00002 -0.01320 62 2S 0.01710 0.15365 0.11182 -0.00005 0.01523 63 2PX 0.01481 0.12297 0.18616 -0.00006 0.16639 64 2PY 0.01270 -0.10890 0.01658 0.00003 0.43356 65 2PZ 0.00025 0.00011 0.00008 0.06073 -0.00004 66 3S -0.35105 1.74392 0.80197 -0.00033 -0.06794 67 3PX 0.34717 0.18204 0.40224 -0.00014 -0.03730 68 3PY -0.14937 -0.17436 -0.29158 0.00017 1.02963 69 3PZ 0.00041 0.00027 0.00018 0.31262 -0.00010 70 4XX -0.00199 -0.02178 0.00023 0.00000 -0.02001 71 4YY 0.00385 -0.00693 -0.02890 0.00000 -0.00455 72 4ZZ -0.00748 0.01499 0.01052 0.00000 0.01330 73 4XY -0.00198 0.00592 -0.02779 0.00001 -0.00638 74 4XZ 0.00000 -0.00001 0.00000 0.00011 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.01038 0.00000 76 6 O 1S 0.02451 0.03425 0.01066 0.00001 0.02479 77 2S -0.02566 -0.06952 -0.02282 -0.00002 -0.03901 78 2PX 0.00874 0.13935 -0.01316 0.00002 0.12387 79 2PY 0.06945 0.03055 0.06447 0.00002 -0.15388 80 2PZ -0.00018 -0.00012 0.00001 0.07313 -0.00002 81 3S -0.44375 -0.39626 -0.16091 -0.00013 -0.38989 82 3PX 0.14842 0.24653 0.02076 0.00003 0.27869 83 3PY 0.09911 0.10087 0.05349 0.00002 -0.22514 84 3PZ -0.00017 -0.00015 0.00001 0.10095 0.00001 85 4XX -0.00198 -0.00391 -0.00328 0.00001 0.00884 86 4YY 0.01271 0.00494 0.01225 0.00000 0.00242 87 4ZZ 0.01544 0.01457 -0.00545 0.00000 0.01123 88 4XY -0.00774 -0.00406 -0.00229 0.00000 -0.01284 89 4XZ -0.00001 -0.00001 0.00000 0.00008 0.00000 90 4YZ -0.00001 -0.00001 0.00000 0.00016 -0.00001 91 7 O 1S -0.02451 0.03425 -0.01066 0.00000 0.02479 92 2S 0.02566 -0.06952 0.02282 0.00001 -0.03901 93 2PX 0.00874 -0.13935 -0.01315 0.00001 -0.12387 94 2PY -0.06945 0.03055 -0.06447 0.00000 -0.15388 95 2PZ -0.00016 -0.00008 -0.00003 -0.07313 0.00001 96 3S 0.44376 -0.39625 0.16092 -0.00006 -0.38990 97 3PX 0.14842 -0.24653 0.02076 0.00000 -0.27869 98 3PY -0.09911 0.10087 -0.05350 -0.00001 -0.22514 99 3PZ -0.00018 -0.00012 -0.00006 -0.10095 0.00002 100 4XX 0.00198 -0.00391 0.00328 0.00000 0.00884 101 4YY -0.01271 0.00494 -0.01225 0.00000 0.00242 102 4ZZ -0.01544 0.01457 0.00545 0.00000 0.01123 103 4XY -0.00774 0.00406 -0.00229 0.00000 0.01284 104 4XZ 0.00000 0.00000 0.00000 0.00008 0.00000 105 4YZ -0.00001 0.00000 0.00000 -0.00016 0.00000 106 8 H 1S 0.02156 -0.05328 -0.04336 0.02223 0.04692 107 2S 0.93861 -0.20811 -0.42919 1.26384 -0.20922 108 9 H 1S 0.02165 -0.05331 -0.04334 -0.02225 0.04692 109 2S 0.94056 -0.20778 -0.42867 -1.26411 -0.20902 110 10 H 1S -0.02155 -0.05327 0.04334 0.02225 0.04690 111 2S -0.93848 -0.20730 0.42896 1.26412 -0.20914 112 11 H 1S -0.02166 -0.05332 0.04337 -0.02223 0.04693 113 2S -0.94069 -0.20859 0.42890 -1.26383 -0.20911 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.26909 0.30916 0.31098 0.37640 0.46014 1 1 O 1S 0.00000 0.04517 0.00000 0.00000 0.00000 2 2S 0.00000 -0.02787 0.00000 0.00000 -0.00002 3 2PX -0.28006 0.00000 -0.04120 -0.42272 0.00003 4 2PY 0.00000 0.22295 -0.00001 0.00000 0.00003 5 2PZ -0.00003 0.00005 -0.00002 0.00003 -0.08675 6 3S 0.00000 -1.04226 0.00005 -0.00001 0.00005 7 3PX -0.56810 -0.00001 -0.33699 -0.68056 0.00002 8 3PY 0.00000 0.56767 -0.00003 0.00000 -0.00001 9 3PZ -0.00003 0.00008 -0.00010 0.00005 -0.15830 10 4XX 0.00000 0.03027 0.00000 0.00000 0.00000 11 4YY 0.00000 0.02754 0.00000 0.00000 -0.00001 12 4ZZ 0.00000 0.01819 0.00000 0.00000 0.00000 13 4XY -0.01017 0.00000 0.03944 -0.02860 0.00000 14 4XZ 0.00001 0.00000 0.00001 -0.00002 0.00000 15 4YZ 0.00000 0.00001 0.00000 0.00000 0.02098 16 2 C 1S -0.09628 0.00639 0.02234 0.00047 0.00000 17 2S 0.14118 0.05528 -0.13194 0.01493 0.00009 18 2PX -0.09301 -0.21131 0.17224 -0.28596 0.00002 19 2PY -0.03234 0.00145 0.07470 0.50475 0.00012 20 2PZ 0.00004 -0.00003 0.00001 0.00008 -0.61692 21 3S 1.89755 -0.55674 0.52290 -0.43631 0.00009 22 3PX -0.04859 -1.68165 1.94418 -0.54111 -0.00032 23 3PY -0.06538 -0.48593 1.56806 0.90277 -0.00042 24 3PZ 0.00035 -0.00025 0.00035 0.00002 0.64853 25 4XX -0.00098 0.00762 0.02027 -0.01361 0.00000 26 4YY -0.02215 0.00829 -0.01161 -0.00717 0.00003 27 4ZZ 0.02393 -0.00709 0.01698 0.00948 -0.00001 28 4XY -0.00425 0.02519 0.00326 0.03075 0.00001 29 4XZ -0.00001 0.00001 0.00000 0.00001 -0.00953 30 4YZ -0.00001 0.00000 0.00000 -0.00001 -0.01131 31 3 C 1S 0.06679 0.00920 -0.06622 -0.02395 0.00000 32 2S -0.09567 0.00546 -0.03820 0.04510 0.00009 33 2PX 0.14628 0.15350 -0.12020 0.16619 -0.00007 34 2PY -0.31508 0.10435 -0.09718 0.16362 0.00020 35 2PZ -0.00015 0.00010 -0.00005 -0.00008 -0.21745 36 3S -1.01081 -0.25215 2.53812 0.27367 -0.00065 37 3PX 0.84629 0.22274 -1.27157 0.77652 0.00022 38 3PY -1.07589 -0.57145 1.08690 0.86680 -0.00044 39 3PZ -0.00038 0.00037 0.00010 -0.00005 0.22369 40 4XX 0.01425 -0.02476 -0.00942 0.00579 -0.00002 41 4YY 0.00996 0.02741 -0.01428 -0.02510 0.00000 42 4ZZ -0.01975 0.00376 0.01102 0.01538 0.00002 43 4XY -0.00921 -0.04365 0.00040 -0.01709 0.00000 44 4XZ -0.00001 0.00002 0.00000 -0.00001 -0.04714 45 4YZ 0.00002 -0.00001 0.00001 0.00000 0.03077 46 4 C 1S -0.06679 0.00921 0.06622 0.02395 0.00000 47 2S 0.09567 0.00547 0.03820 -0.04510 -0.00002 48 2PX 0.14628 -0.15351 -0.12019 0.16619 -0.00010 49 2PY 0.31508 0.10435 0.09717 -0.16362 -0.00007 50 2PZ -0.00009 -0.00003 -0.00005 0.00001 -0.21745 51 3S 1.01081 -0.25238 -2.53811 -0.27367 0.00040 52 3PX 0.84629 -0.22286 -1.27154 0.77652 0.00029 53 3PY 1.07589 -0.57154 -1.08685 -0.86681 0.00024 54 3PZ -0.00018 -0.00026 0.00043 0.00000 0.22369 55 4XX -0.01425 -0.02476 0.00942 -0.00579 0.00003 56 4YY -0.00996 0.02741 0.01428 0.02510 0.00002 57 4ZZ 0.01975 0.00376 -0.01102 -0.01538 -0.00003 58 4XY -0.00921 0.04365 0.00039 -0.01709 0.00002 59 4XZ 0.00000 0.00000 0.00000 0.00001 0.04714 60 4YZ 0.00001 0.00000 0.00000 -0.00002 0.03077 61 5 C 1S 0.09628 0.00638 -0.02234 -0.00047 -0.00001 62 2S -0.14118 0.05530 0.13193 -0.01493 0.00010 63 2PX -0.09301 0.21132 0.17223 -0.28596 0.00003 64 2PY 0.03234 0.00145 -0.07470 -0.50475 -0.00006 65 2PZ -0.00009 0.00004 -0.00006 0.00007 -0.61692 66 3S -1.89755 -0.55678 -0.52286 0.43631 -0.00017 67 3PX -0.04858 1.68182 1.94403 -0.54109 -0.00029 68 3PY 0.06538 -0.48606 -1.56802 -0.90277 0.00022 69 3PZ -0.00003 0.00017 0.00013 0.00001 0.64854 70 4XX 0.00098 0.00761 -0.02027 0.01361 0.00000 71 4YY 0.02215 0.00829 0.01161 0.00717 0.00000 72 4ZZ -0.02393 -0.00709 -0.01698 -0.00948 0.00001 73 4XY -0.00425 -0.02519 0.00326 0.03075 0.00000 74 4XZ 0.00001 0.00000 0.00000 0.00001 0.00953 75 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.01131 76 6 O 1S 0.04086 -0.07422 0.08241 -0.00798 -0.00001 77 2S -0.08083 0.08270 -0.00911 0.00829 0.00004 78 2PX 0.09049 -0.04245 0.04963 0.02944 0.00000 79 2PY 0.08195 -0.13044 -0.04281 -0.13210 -0.00001 80 2PZ 0.00000 -0.00003 0.00001 -0.00003 -0.00073 81 3S -0.57890 1.53942 -2.09288 0.18318 0.00018 82 3PX 0.30196 -0.51132 0.72720 0.05033 -0.00007 83 3PY 0.15136 -0.32679 0.17290 -0.31047 0.00001 84 3PZ -0.00003 -0.00017 0.00021 -0.00005 -0.07415 85 4XX -0.00874 -0.00219 0.01016 0.01356 0.00000 86 4YY 0.00616 -0.03731 0.05918 -0.02127 0.00000 87 4ZZ 0.01932 -0.03958 0.07604 -0.00020 0.00002 88 4XY -0.00522 0.01319 -0.02190 -0.01784 -0.00001 89 4XZ -0.00001 0.00001 -0.00001 0.00000 0.04100 90 4YZ 0.00000 0.00000 -0.00001 -0.00002 0.01313 91 7 O 1S -0.04086 -0.07423 -0.08240 0.00798 0.00001 92 2S 0.08083 0.08270 0.00910 -0.00829 -0.00002 93 2PX 0.09049 0.04245 0.04963 0.02944 -0.00002 94 2PY -0.08195 -0.13044 0.04282 0.13210 -0.00001 95 2PZ 0.00004 -0.00002 0.00000 -0.00001 -0.00073 96 3S 0.57891 1.53960 2.09275 -0.18317 -0.00015 97 3PX 0.30196 0.51138 0.72716 0.05034 -0.00004 98 3PY -0.15136 -0.32681 -0.17288 0.31046 0.00001 99 3PZ 0.00004 0.00000 0.00004 -0.00001 -0.07415 100 4XX 0.00874 -0.00219 -0.01016 -0.01356 0.00000 101 4YY -0.00616 -0.03731 -0.05918 0.02127 0.00000 102 4ZZ -0.01932 -0.03958 -0.07604 0.00020 -0.00001 103 4XY -0.00522 -0.01319 -0.02189 -0.01784 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00001 -0.04100 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.01313 106 8 H 1S -0.05005 0.04656 0.01668 0.03539 0.19622 107 2S -0.49943 -0.15963 0.09056 -0.05857 -0.02582 108 9 H 1S -0.05007 0.04665 0.01659 0.03529 -0.19620 109 2S -0.49910 -0.16043 0.09084 -0.05851 0.02585 110 10 H 1S 0.05009 0.04658 -0.01667 -0.03534 -0.19622 111 2S 0.49911 -0.15973 -0.09063 0.05853 0.02582 112 11 H 1S 0.05004 0.04663 -0.01661 -0.03534 0.19620 113 2S 0.49942 -0.16035 -0.09073 0.05854 -0.02584 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.48654 0.54891 0.55764 0.56976 0.58019 1 1 O 1S -0.01738 -0.01701 -0.01861 0.00000 -0.00002 2 2S -0.07604 0.08903 -0.07384 0.00000 0.00004 3 2PX 0.00000 0.00000 0.00000 -0.04838 -0.00005 4 2PY 0.22562 -0.09379 0.34438 0.00000 0.00006 5 2PZ 0.00005 -0.00003 -0.00004 -0.00006 0.00000 6 3S 1.23529 0.54505 1.30259 -0.00001 0.00099 7 3PX 0.00000 0.00000 0.00000 -0.60234 0.00002 8 3PY -0.28302 -0.16634 -0.33801 0.00000 -0.00031 9 3PZ -0.00006 -0.00005 -0.00007 -0.00006 0.00000 10 4XX 0.14245 0.04187 0.03838 0.00000 0.00005 11 4YY -0.05076 -0.00293 0.03351 0.00000 0.00002 12 4ZZ -0.11517 0.00942 -0.07684 0.00000 -0.00003 13 4XY 0.00000 0.00000 0.00000 0.07887 -0.00002 14 4XZ -0.00001 -0.00003 -0.00003 -0.00002 0.03248 15 4YZ 0.00001 0.00000 0.00002 0.00001 0.00000 16 2 C 1S -0.02737 0.02131 -0.02486 0.03632 0.00006 17 2S 0.50067 0.01956 0.36654 -0.18476 -0.00005 18 2PX -0.26810 0.09899 -0.24392 -0.03828 -0.00030 19 2PY 0.30154 0.13384 0.00784 -0.22661 -0.00001 20 2PZ 0.00004 -0.00050 -0.00030 -0.00055 0.69051 21 3S -0.73837 0.59485 -1.17160 1.09555 0.00038 22 3PX 0.37641 1.03799 0.75856 -0.37506 0.00157 23 3PY -0.84021 -0.08952 -0.40365 1.02526 0.00003 24 3PZ -0.00008 0.00070 0.00027 0.00106 -1.00747 25 4XX -0.07249 0.00201 -0.02889 0.07051 0.00004 26 4YY 0.09003 0.05421 -0.04815 0.06488 0.00004 27 4ZZ 0.01073 -0.01175 0.04962 -0.04387 -0.00003 28 4XY 0.00931 0.00013 0.01589 0.06594 0.00009 29 4XZ -0.00001 0.00001 0.00001 0.00002 -0.00098 30 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.01586 31 3 C 1S 0.00244 -0.02673 0.00966 -0.00565 -0.00003 32 2S 0.11570 0.11238 -0.13141 0.23426 0.00032 33 2PX -0.11729 0.62609 0.09455 -0.23501 0.00010 34 2PY 0.33979 0.18903 -0.55385 0.46093 0.00020 35 2PZ 0.00014 -0.00015 -0.00006 0.00020 -0.03810 36 3S -0.34045 -0.68379 -0.18865 -0.59135 -0.00126 37 3PX 0.03040 -1.26081 -0.52027 1.35538 -0.00009 38 3PY -0.45769 0.05160 0.89743 -1.16866 -0.00039 39 3PZ -0.00017 0.00026 0.00015 -0.00059 0.09720 40 4XX 0.03586 -0.08652 -0.05336 -0.02970 -0.00012 41 4YY 0.02339 -0.01208 -0.00039 0.06361 0.00005 42 4ZZ -0.02910 0.07134 0.03901 -0.02228 0.00005 43 4XY 0.00132 0.03573 0.02179 -0.01041 0.00001 44 4XZ -0.00001 0.00004 0.00002 0.00005 0.00255 45 4YZ 0.00000 0.00001 -0.00001 0.00001 -0.01660 46 4 C 1S 0.00244 -0.02673 0.00966 0.00565 0.00000 47 2S 0.11570 0.11238 -0.13141 -0.23426 -0.00017 48 2PX 0.11729 -0.62610 -0.09455 -0.23501 -0.00085 49 2PY 0.33979 0.18902 -0.55385 -0.46093 -0.00025 50 2PZ -0.00004 0.00021 0.00022 0.00026 0.03810 51 3S -0.34045 -0.68379 -0.18865 0.59136 -0.00010 52 3PX -0.03040 1.26082 0.52028 1.35537 0.00229 53 3PY -0.45769 0.05161 0.89743 1.16866 0.00111 54 3PZ 0.00002 -0.00044 -0.00045 -0.00075 -0.09721 55 4XX 0.03586 -0.08652 -0.05336 0.02970 -0.00004 56 4YY 0.02339 -0.01208 -0.00039 -0.06361 -0.00005 57 4ZZ -0.02910 0.07134 0.03901 0.02228 0.00006 58 4XY -0.00132 -0.03573 -0.02179 -0.01041 -0.00005 59 4XZ -0.00003 0.00003 0.00002 -0.00005 0.00255 60 4YZ -0.00003 -0.00001 0.00000 -0.00001 0.01660 61 5 C 1S -0.02737 0.02131 -0.02486 -0.03632 -0.00003 62 2S 0.50067 0.01956 0.36654 0.18476 0.00024 63 2PX 0.26810 -0.09899 0.24392 -0.03828 -0.00018 64 2PY 0.30154 0.13384 0.00784 0.22661 0.00010 65 2PZ 0.00001 0.00048 0.00018 0.00029 -0.69051 66 3S -0.73837 0.59485 -1.17161 -1.09555 -0.00025 67 3PX -0.37641 -1.03798 -0.75856 -0.37505 -0.00073 68 3PY -0.84021 -0.08952 -0.40366 -1.02526 -0.00039 69 3PZ 0.00000 -0.00056 -0.00013 -0.00023 1.00748 70 4XX -0.07249 0.00201 -0.02889 -0.07051 -0.00007 71 4YY 0.09003 0.05421 -0.04815 -0.06487 0.00000 72 4ZZ 0.01073 -0.01175 0.04962 0.04387 0.00004 73 4XY -0.00931 -0.00013 -0.01589 0.06594 0.00007 74 4XZ 0.00000 0.00001 0.00000 0.00000 -0.00098 75 4YZ 0.00000 0.00001 0.00002 0.00003 -0.01586 76 6 O 1S -0.00640 0.02826 -0.00632 0.00222 0.00001 77 2S -0.07723 0.04828 0.06675 -0.02085 0.00006 78 2PX 0.10305 0.01602 -0.02075 -0.06662 -0.00017 79 2PY 0.05544 -0.10282 0.07082 -0.15230 -0.00012 80 2PZ 0.00004 -0.00006 -0.00005 -0.00010 0.14451 81 3S 0.39393 -0.92791 -0.02780 -0.28554 -0.00093 82 3PX -0.23136 0.29816 -0.20035 0.24966 0.00024 83 3PY 0.04707 0.26158 0.07350 -0.11511 0.00023 84 3PZ -0.00004 0.00008 -0.00001 -0.00009 0.06006 85 4XX 0.02876 0.03439 0.03596 -0.07402 -0.00001 86 4YY -0.04476 0.00831 0.01117 0.00231 0.00001 87 4ZZ -0.04976 0.04186 0.01429 0.00591 0.00002 88 4XY -0.00360 -0.01758 0.01050 -0.03566 -0.00005 89 4XZ 0.00001 0.00003 0.00002 0.00002 -0.04117 90 4YZ 0.00000 0.00001 0.00001 0.00001 -0.01723 91 7 O 1S -0.00640 0.02826 -0.00632 -0.00222 0.00002 92 2S -0.07723 0.04828 0.06675 0.02085 0.00008 93 2PX -0.10305 -0.01602 0.02075 -0.06662 -0.00013 94 2PY 0.05544 -0.10282 0.07082 0.15230 -0.00003 95 2PZ -0.00001 0.00011 0.00003 0.00007 -0.14451 96 3S 0.39393 -0.92791 -0.02779 0.28554 -0.00047 97 3PX 0.23136 -0.29816 0.20035 0.24966 -0.00005 98 3PY 0.04707 0.26158 0.07350 0.11510 0.00023 99 3PZ 0.00001 -0.00001 -0.00001 -0.00002 -0.06006 100 4XX 0.02876 0.03439 0.03596 0.07402 0.00011 101 4YY -0.04476 0.00831 0.01117 -0.00231 0.00001 102 4ZZ -0.04976 0.04186 0.01429 -0.00591 0.00003 103 4XY 0.00360 0.01758 -0.01050 -0.03566 -0.00004 104 4XZ 0.00000 0.00003 0.00001 0.00003 -0.04117 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.01723 106 8 H 1S -0.08110 0.04474 0.14832 -0.14285 -0.11097 107 2S 0.01780 0.20066 0.21953 -0.35794 -0.01273 108 9 H 1S -0.08105 0.04458 0.14833 -0.14268 0.11087 109 2S 0.01779 0.20068 0.21952 -0.35810 0.01264 110 10 H 1S -0.08097 0.04483 0.14839 0.14303 -0.11069 111 2S 0.01780 0.20063 0.21954 0.35797 -0.01213 112 11 H 1S -0.08118 0.04449 0.14826 0.14249 0.11115 113 2S 0.01779 0.20071 0.21952 0.35807 0.01325 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.59484 0.59878 0.64735 0.67288 0.70364 1 1 O 1S -0.00001 0.00000 0.00000 0.00485 -0.00267 2 2S -0.00001 0.00000 0.00000 0.17086 -0.00034 3 2PX 0.00006 0.01389 0.03776 0.00000 0.00000 4 2PY 0.00011 0.00000 0.00000 0.05529 0.22106 5 2PZ 0.14499 -0.00008 0.00001 -0.00004 -0.00007 6 3S 0.00058 0.00000 0.00000 -0.74749 0.04993 7 3PX -0.00021 0.48743 -0.21565 0.00000 0.00000 8 3PY -0.00022 0.00000 0.00000 0.28623 0.04539 9 3PZ 0.14901 -0.00010 -0.00001 0.00004 0.00005 10 4XX 0.00002 0.00000 0.00000 0.07342 -0.02553 11 4YY 0.00001 0.00000 0.00000 -0.03364 0.01955 12 4ZZ -0.00004 0.00000 0.00000 0.11412 0.02814 13 4XY 0.00002 -0.08087 -0.02491 0.00000 0.00000 14 4XZ 0.00000 -0.00002 -0.00001 0.00002 0.00001 15 4YZ -0.03950 0.00003 0.00002 -0.00001 0.00001 16 2 C 1S 0.00002 0.02927 0.04590 -0.04155 0.01253 17 2S -0.00010 -0.03233 -0.11250 0.03791 -0.78418 18 2PX -0.00016 -0.29475 -0.52041 0.58467 -0.19307 19 2PY -0.00008 0.19499 -0.44599 0.38666 0.33886 20 2PZ 0.33474 -0.00052 -0.00016 0.00011 -0.00003 21 3S 0.00014 -0.44989 -0.99287 0.70033 1.55433 22 3PX -0.00021 0.90418 0.66774 -0.99746 0.06553 23 3PY -0.00004 -0.69048 1.14406 -0.90610 -1.01520 24 3PZ -0.79692 0.00087 0.00012 -0.00008 0.00014 25 4XX 0.00001 0.04007 0.10090 -0.10258 -0.00441 26 4YY 0.00001 -0.02207 -0.06311 -0.01015 -0.06208 27 4ZZ -0.00001 -0.01535 -0.02381 0.06074 -0.03550 28 4XY 0.00005 0.06004 0.03412 -0.07480 0.06647 29 4XZ -0.01389 0.00002 0.00004 -0.00003 0.00002 30 4YZ -0.00420 0.00001 0.00001 0.00000 0.00002 31 3 C 1S -0.00002 -0.03231 0.02488 0.00472 -0.02071 32 2S 0.00025 0.25580 -0.23110 0.01939 -0.10570 33 2PX -0.00047 -0.53883 0.19332 -0.00969 0.13448 34 2PY 0.00008 -0.13929 -0.26998 -0.06768 -0.03493 35 2PZ -0.37636 0.00033 -0.00008 -0.00003 0.00007 36 3S -0.00123 -0.76530 1.21142 -0.68236 -0.45625 37 3PX 0.00154 0.81881 -0.28796 0.10991 -0.12542 38 3PY -0.00068 -0.00839 1.15105 -0.41574 -0.61304 39 3PZ 0.87660 -0.00073 0.00019 -0.00001 -0.00037 40 4XX -0.00010 -0.04609 0.01071 0.02461 0.00630 41 4YY 0.00005 0.02132 0.02994 -0.06653 -0.04716 42 4ZZ 0.00005 0.02283 -0.02258 0.03574 -0.02043 43 4XY 0.00000 -0.01713 -0.01977 -0.01162 -0.04232 44 4XZ -0.09911 0.00007 -0.00002 0.00000 -0.00001 45 4YZ 0.03730 -0.00001 0.00000 -0.00001 -0.00001 46 4 C 1S 0.00001 0.03231 -0.02488 0.00472 -0.02071 47 2S -0.00023 -0.25580 0.23110 0.01939 -0.10570 48 2PX -0.00060 -0.53883 0.19332 0.00969 -0.13448 49 2PY -0.00011 0.13928 0.26998 -0.06768 -0.03493 50 2PZ -0.37636 0.00025 -0.00012 0.00004 -0.00005 51 3S 0.00112 0.76531 -1.21142 -0.68237 -0.45624 52 3PX 0.00195 0.81881 -0.28795 -0.10991 0.12542 53 3PY 0.00100 0.00839 -1.15104 -0.41575 -0.61304 54 3PZ 0.87660 -0.00053 0.00032 0.00010 0.00044 55 4XX 0.00007 0.04609 -0.01071 0.02461 0.00630 56 4YY -0.00001 -0.02132 -0.02994 -0.06653 -0.04716 57 4ZZ -0.00005 -0.02283 0.02258 0.03574 -0.02043 58 4XY 0.00000 -0.01713 -0.01977 0.01162 0.04232 59 4XZ 0.09911 -0.00007 0.00002 0.00001 -0.00001 60 4YZ 0.03730 -0.00002 0.00000 0.00003 0.00002 61 5 C 1S -0.00002 -0.02927 -0.04590 -0.04155 0.01253 62 2S 0.00030 0.03233 0.11250 0.03791 -0.78418 63 2PX -0.00002 -0.29474 -0.52040 -0.58468 0.19307 64 2PY 0.00010 -0.19499 0.44599 0.38667 0.33886 65 2PZ 0.33473 0.00021 -0.00004 -0.00004 -0.00002 66 3S -0.00087 0.44989 0.99287 0.70035 1.55433 67 3PX -0.00083 0.90418 0.66773 0.99747 -0.06554 68 3PY -0.00021 0.69048 -1.14406 -0.90611 -1.01520 69 3PZ -0.79691 -0.00017 0.00005 0.00010 -0.00002 70 4XX -0.00005 -0.04007 -0.10089 -0.10258 -0.00441 71 4YY 0.00000 0.02207 0.06311 -0.01015 -0.06208 72 4ZZ 0.00003 0.01535 0.02381 0.06074 -0.03550 73 4XY 0.00003 0.06004 0.03412 0.07480 -0.06647 74 4XZ 0.01389 -0.00001 0.00000 -0.00001 -0.00001 75 4YZ -0.00420 0.00000 0.00000 -0.00001 -0.00002 76 6 O 1S -0.00001 -0.00312 -0.02963 0.02230 -0.01178 77 2S 0.00002 -0.03589 0.17413 -0.00059 0.03143 78 2PX -0.00010 -0.17922 -0.21977 0.21252 -0.22950 79 2PY 0.00003 0.13120 -0.13581 0.17618 0.10022 80 2PZ 0.11298 -0.00011 -0.00007 0.00000 -0.00008 81 3S 0.00024 -0.09352 -0.30033 0.24469 -0.09008 82 3PX -0.00010 -0.03196 -0.17075 0.08395 0.04719 83 3PY -0.00008 0.10042 -0.16169 0.07760 0.02009 84 3PZ 0.08348 -0.00006 -0.00002 0.00002 -0.00001 85 4XX -0.00002 -0.04910 -0.07086 0.12439 -0.04404 86 4YY 0.00001 -0.00822 0.04819 0.00749 -0.01632 87 4ZZ -0.00001 -0.00960 0.05845 -0.00839 0.03188 88 4XY -0.00001 -0.04210 -0.04190 0.07558 -0.05037 89 4XZ -0.01560 0.00001 -0.00003 0.00004 -0.00003 90 4YZ -0.01707 0.00002 -0.00002 0.00002 -0.00001 91 7 O 1S 0.00001 0.00312 0.02963 0.02230 -0.01178 92 2S 0.00004 0.03589 -0.17413 -0.00059 0.03143 93 2PX -0.00009 -0.17922 -0.21977 -0.21252 0.22950 94 2PY -0.00001 -0.13120 0.13580 0.17618 0.10022 95 2PZ 0.11298 0.00005 -0.00001 -0.00003 -0.00001 96 3S -0.00030 0.09352 0.30033 0.24469 -0.09009 97 3PX 0.00004 -0.03196 -0.17075 -0.08395 -0.04719 98 3PY 0.00011 -0.10042 0.16169 0.07760 0.02009 99 3PZ 0.08348 -0.00002 0.00000 0.00000 0.00002 100 4XX 0.00006 0.04910 0.07086 0.12439 -0.04404 101 4YY 0.00000 0.00822 -0.04819 0.00749 -0.01632 102 4ZZ 0.00002 0.00960 -0.05845 -0.00839 0.03188 103 4XY -0.00002 -0.04210 -0.04190 -0.07558 0.05037 104 4XZ 0.01560 0.00002 0.00001 0.00001 -0.00001 105 4YZ -0.01707 0.00000 0.00000 -0.00001 0.00000 106 8 H 1S 0.30906 -0.10690 0.08439 -0.00416 -0.21633 107 2S 0.05130 -0.16185 0.15370 -0.07766 -0.15042 108 9 H 1S -0.30928 -0.10665 0.08430 -0.00407 -0.21631 109 2S -0.05190 -0.16181 0.15358 -0.07769 -0.15018 110 10 H 1S -0.30902 0.10697 -0.08436 -0.00421 -0.21637 111 2S -0.05120 0.16184 -0.15368 -0.07762 -0.15037 112 11 H 1S 0.30933 0.10658 -0.08433 -0.00402 -0.21627 113 2S 0.05200 0.16182 -0.15360 -0.07774 -0.15023 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.73464 0.80353 0.80704 0.81711 0.84736 1 1 O 1S 0.00000 0.00000 -0.00002 0.00778 0.00000 2 2S 0.00000 -0.00004 0.00025 -0.11202 0.00000 3 2PX -0.11714 0.00004 -0.00008 0.00000 -0.04597 4 2PY 0.00000 0.00002 0.00057 -0.24895 0.00000 5 2PZ -0.00006 -0.14432 0.00000 -0.00001 -0.00009 6 3S 0.00000 0.00005 0.00013 0.09902 0.00000 7 3PX -0.39982 -0.00007 0.00002 0.00000 0.15708 8 3PY 0.00000 0.00001 -0.00078 0.31229 0.00000 9 3PZ 0.00004 0.15679 0.00000 0.00003 0.00009 10 4XX 0.00000 -0.00002 0.00000 0.00044 0.00000 11 4YY 0.00000 -0.00001 0.00015 -0.06749 0.00000 12 4ZZ 0.00000 0.00000 0.00005 -0.02532 0.00000 13 4XY 0.06439 0.00001 0.00001 0.00000 -0.03704 14 4XZ -0.00001 0.00000 0.04334 0.00007 -0.00002 15 4YZ 0.00001 -0.03951 0.00000 0.00000 0.00000 16 2 C 1S -0.03812 -0.00001 0.00002 -0.01125 0.02769 17 2S 0.00459 -0.00031 0.00050 -0.18329 0.83753 18 2PX 0.14572 -0.00001 0.00045 -0.17623 0.12260 19 2PY -0.23771 0.00006 0.00011 -0.06016 -0.08399 20 2PZ -0.00004 -0.01570 0.05108 0.00013 0.00003 21 3S -1.37698 0.00049 0.00094 -0.42544 -1.82535 22 3PX -1.84881 -0.00025 0.00068 -0.14523 0.22503 23 3PY 1.22124 -0.00030 0.00011 0.00132 0.75244 24 3PZ 0.00001 -0.14737 0.35265 0.00050 -0.00005 25 4XX -0.08854 -0.00006 0.00025 -0.11177 0.13345 26 4YY -0.04790 -0.00003 -0.00006 0.02171 0.01247 27 4ZZ 0.04543 0.00003 -0.00002 0.01612 -0.01266 28 4XY -0.07080 -0.00002 0.00026 -0.11654 0.04626 29 4XZ -0.00001 -0.00704 -0.03255 -0.00010 0.00003 30 4YZ -0.00003 0.04028 0.01987 -0.00001 0.00003 31 3 C 1S -0.00764 0.00000 0.00005 -0.02013 0.02562 32 2S -0.04314 0.00001 -0.00040 0.22222 -0.25656 33 2PX -0.45542 -0.00014 -0.00012 0.14725 -0.22482 34 2PY -0.31148 0.00003 0.00026 -0.16953 0.02207 35 2PZ 0.00011 -0.66317 0.84516 0.00185 -0.00013 36 3S -0.40137 -0.00032 0.00055 -0.44849 0.86252 37 3PX 2.22448 0.00015 -0.00019 -0.15992 0.82011 38 3PY 1.41384 -0.00020 -0.00037 0.32777 0.78939 39 3PZ -0.00028 1.05794 -2.55100 -0.00529 0.00017 40 4XX -0.05369 0.00003 -0.00013 0.04634 -0.03260 41 4YY 0.01296 -0.00001 0.00003 -0.01068 0.01533 42 4ZZ 0.01604 -0.00003 0.00005 -0.00911 0.01507 43 4XY 0.01117 -0.00002 -0.00020 0.10362 -0.02018 44 4XZ 0.00002 0.10842 -0.02993 -0.00011 0.00002 45 4YZ 0.00000 -0.08318 0.01943 0.00010 -0.00004 46 4 C 1S 0.00764 0.00000 0.00004 -0.02013 -0.02562 47 2S 0.04314 -0.00011 -0.00038 0.22222 0.25656 48 2PX -0.45542 -0.00012 0.00002 -0.14726 -0.22482 49 2PY 0.31148 -0.00008 0.00017 -0.16953 -0.02206 50 2PZ 0.00026 -0.66317 -0.84516 -0.00179 -0.00012 51 3S 0.40137 0.00041 0.00078 -0.44849 -0.86252 52 3PX 2.22448 0.00011 0.00081 0.15993 0.82011 53 3PY -1.41384 0.00018 -0.00013 0.32777 -0.78939 54 3PZ -0.00082 1.05793 2.55100 0.00523 0.00029 55 4XX 0.05369 -0.00005 -0.00012 0.04634 0.03260 56 4YY -0.01296 -0.00001 0.00002 -0.01068 -0.01533 57 4ZZ -0.01604 0.00005 0.00006 -0.00911 -0.01507 58 4XY 0.01117 -0.00002 0.00019 -0.10363 -0.02018 59 4XZ -0.00001 -0.10842 -0.02993 -0.00008 -0.00002 60 4YZ -0.00003 -0.08318 -0.01943 -0.00010 -0.00003 61 5 C 1S 0.03812 0.00000 0.00003 -0.01125 -0.02769 62 2S -0.00458 0.00019 0.00053 -0.18329 -0.83753 63 2PX 0.14572 0.00000 -0.00043 0.17623 0.12260 64 2PY 0.23771 -0.00002 0.00015 -0.06016 0.08399 65 2PZ -0.00014 -0.01570 -0.05108 -0.00016 -0.00001 66 3S 1.37698 -0.00034 0.00101 -0.42543 1.82536 67 3PX -1.84881 -0.00015 -0.00101 0.14522 0.22503 68 3PY -1.22124 0.00011 -0.00013 0.00132 -0.75244 69 3PZ 0.00051 -0.14737 -0.35265 -0.00057 0.00003 70 4XX 0.08854 0.00003 0.00027 -0.11177 -0.13345 71 4YY 0.04790 0.00002 -0.00003 0.02171 -0.01247 72 4ZZ -0.04543 -0.00002 -0.00003 0.01612 0.01266 73 4XY -0.07080 -0.00001 -0.00025 0.11654 0.04626 74 4XZ 0.00001 0.00704 -0.03255 -0.00007 0.00000 75 4YZ 0.00001 0.04028 -0.01987 0.00000 0.00002 76 6 O 1S -0.02171 0.00000 0.00004 -0.01375 0.00807 77 2S 0.06414 0.00021 -0.00068 0.32054 -0.29195 78 2PX 0.28027 0.00012 -0.00070 0.33827 -0.20276 79 2PY 0.03871 0.00003 -0.00033 0.10417 -0.14446 80 2PZ -0.00006 0.13280 -0.05380 -0.00004 0.00011 81 3S 0.97997 -0.00019 -0.00011 -0.11727 0.41338 82 3PX -0.51236 -0.00026 0.00173 -0.73975 0.49921 83 3PY -0.49158 -0.00005 0.00082 -0.30097 0.20663 84 3PZ -0.00013 -0.10462 -0.01773 -0.00015 -0.00002 85 4XX 0.07143 0.00009 -0.00030 0.15177 -0.10325 86 4YY 0.05341 0.00006 -0.00024 0.11101 -0.07443 87 4ZZ -0.01825 0.00008 -0.00020 0.09236 -0.13643 88 4XY 0.05626 0.00001 -0.00003 0.01113 0.00866 89 4XZ 0.00002 0.00015 -0.01347 -0.00001 0.00001 90 4YZ 0.00001 0.00877 0.02137 0.00004 0.00001 91 7 O 1S 0.02171 0.00000 0.00004 -0.01375 -0.00807 92 2S -0.06414 -0.00012 -0.00069 0.32054 0.29195 93 2PX 0.28027 0.00006 0.00078 -0.33827 -0.20276 94 2PY -0.03871 0.00000 -0.00025 0.10417 0.14446 95 2PZ -0.00009 0.13280 0.05380 0.00004 0.00007 96 3S -0.97996 0.00013 -0.00020 -0.11727 -0.41338 97 3PX -0.51236 -0.00012 -0.00181 0.73975 0.49921 98 3PY 0.49158 0.00002 0.00083 -0.30097 -0.20663 99 3PZ -0.00005 -0.10462 0.01772 0.00009 -0.00005 100 4XX -0.07143 -0.00004 -0.00033 0.15177 0.10325 101 4YY -0.05341 -0.00003 -0.00025 0.11101 0.07443 102 4ZZ 0.01825 -0.00005 -0.00019 0.09236 0.13643 103 4XY 0.05626 0.00001 0.00002 -0.01113 0.00866 104 4XZ 0.00000 -0.00015 -0.01347 -0.00002 0.00000 105 4YZ 0.00003 0.00877 -0.02137 -0.00003 0.00001 106 8 H 1S 0.03868 -0.40842 0.17754 -0.26323 0.28473 107 2S -0.10067 1.00892 -1.38801 0.41377 -0.31097 108 9 H 1S 0.03865 0.40844 -0.17630 -0.26450 0.28494 109 2S -0.10068 -1.00888 1.38643 0.42032 -0.31157 110 10 H 1S -0.03863 0.40846 0.17752 -0.26327 -0.28477 111 2S 0.10092 -1.00905 -1.38793 0.41383 0.31100 112 11 H 1S -0.03869 -0.40840 -0.17632 -0.26445 -0.28490 113 2S 0.10043 1.00874 1.38652 0.42027 0.31154 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.87330 0.89845 0.91425 0.94496 0.97118 1 1 O 1S 0.00000 -0.00669 0.00000 0.00000 0.00000 2 2S -0.00002 0.03470 0.00000 -0.00010 0.00000 3 2PX 0.00023 0.00000 0.02824 -0.00039 -0.47637 4 2PY 0.00005 -0.01055 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.00020 -0.00004 -0.73881 0.00125 6 3S -0.00022 0.17021 0.00000 0.00015 0.00000 7 3PX -0.00043 0.00000 0.09570 0.00150 1.89004 8 3PY -0.00003 -0.10691 0.00000 0.00009 0.00000 9 3PZ 0.00000 0.00021 0.00002 0.94739 -0.00191 10 4XX -0.00005 0.03278 0.00000 -0.00004 0.00000 11 4YY 0.00002 -0.00998 0.00000 -0.00003 0.00000 12 4ZZ 0.00004 0.01885 0.00000 -0.00005 0.00000 13 4XY -0.00001 0.00000 -0.01442 -0.00005 -0.05463 14 4XZ -0.11189 0.00013 0.00002 0.00000 -0.00002 15 4YZ 0.00000 0.00000 -0.00001 0.02101 -0.00007 16 2 C 1S -0.00001 -0.02568 -0.02065 0.00001 0.00665 17 2S -0.00030 -0.38470 -0.35034 0.00070 0.73134 18 2PX 0.00004 -0.09956 -0.10636 -0.00019 -0.23730 19 2PY 0.00007 -0.00679 0.05920 -0.00005 -0.11195 20 2PZ 0.06275 -0.00007 -0.00002 0.01221 -0.00021 21 3S 0.00066 0.48715 0.72254 -0.00235 -3.06959 22 3PX -0.00037 0.31173 0.40287 0.00157 2.12353 23 3PY 0.00010 -0.20598 -0.44971 -0.00066 -0.41811 24 3PZ -0.40072 0.00041 0.00013 -0.09882 0.00082 25 4XX 0.00000 -0.08155 -0.05941 -0.00004 -0.10443 26 4YY -0.00004 -0.04154 -0.03881 0.00007 0.10851 27 4ZZ 0.00002 0.03746 0.02707 -0.00001 -0.02048 28 4XY -0.00001 -0.03746 -0.02200 -0.00001 0.00678 29 4XZ 0.02377 -0.00007 -0.00002 0.00753 0.00003 30 4YZ -0.15915 0.00016 0.00000 0.06007 -0.00017 31 3 C 1S 0.00001 0.01469 0.01434 0.00000 -0.00550 32 2S -0.00083 -0.62150 -0.74230 0.00045 0.00068 33 2PX -0.00024 -0.13944 -0.19584 0.00017 0.08472 34 2PY 0.00034 0.30215 0.39411 -0.00008 0.09208 35 2PZ -0.02980 0.00025 0.00017 0.16836 -0.00013 36 3S 0.00167 0.99634 1.84591 0.00004 1.46381 37 3PX 0.00057 0.03064 -0.24213 -0.00129 -1.38388 38 3PY -0.00057 -0.47136 -1.10615 0.00037 0.30952 39 3PZ 0.98315 -0.00147 -0.00029 -0.29982 0.00028 40 4XX -0.00014 -0.10424 -0.03846 0.00005 0.01916 41 4YY -0.00009 -0.06941 -0.09358 0.00011 0.08349 42 4ZZ 0.00010 0.08549 0.04451 -0.00005 -0.05517 43 4XY -0.00006 -0.03325 -0.01540 0.00002 0.04337 44 4XZ -0.03473 0.00005 0.00003 -0.07612 0.00020 45 4YZ 0.18113 -0.00017 0.00002 -0.00908 0.00015 46 4 C 1S 0.00002 0.01469 -0.01434 0.00001 0.00550 47 2S -0.00087 -0.62151 0.74229 -0.00007 -0.00068 48 2PX 0.00025 0.13944 -0.19584 0.00019 0.08472 49 2PY 0.00033 0.30215 -0.39411 -0.00003 -0.09208 50 2PZ 0.02980 -0.00008 0.00023 0.16836 -0.00011 51 3S 0.00158 0.99636 -1.84591 -0.00083 -1.46381 52 3PX -0.00069 -0.03063 -0.24213 -0.00143 -1.38388 53 3PY -0.00084 -0.47137 1.10615 -0.00041 -0.30952 54 3PZ -0.98315 0.00114 -0.00037 -0.29982 0.00033 55 4XX -0.00014 -0.10424 0.03846 0.00004 -0.01916 56 4YY -0.00012 -0.06941 0.09358 -0.00006 -0.08349 57 4ZZ 0.00013 0.08549 -0.04451 -0.00001 0.05517 58 4XY 0.00005 0.03325 -0.01540 0.00007 0.04337 59 4XZ -0.03473 0.00010 -0.00003 0.07612 -0.00022 60 4YZ -0.18113 0.00022 0.00001 -0.00908 0.00015 61 5 C 1S -0.00003 -0.02568 0.02065 0.00000 -0.00665 62 2S -0.00031 -0.38470 0.35034 -0.00049 -0.73134 63 2PX 0.00001 0.09956 -0.10636 -0.00022 -0.23730 64 2PY 0.00003 -0.00679 -0.05920 0.00011 0.11195 65 2PZ -0.06275 0.00006 0.00005 0.01221 0.00000 66 3S 0.00018 0.48716 -0.72253 0.00227 3.06959 67 3PX 0.00020 -0.31173 0.40286 0.00191 2.12353 68 3PY -0.00025 -0.20599 0.44971 0.00033 0.41812 69 3PZ 0.40072 -0.00039 -0.00005 -0.09882 0.00051 70 4XX -0.00006 -0.08155 0.05941 0.00012 0.10443 71 4YY -0.00004 -0.04154 0.03881 -0.00008 -0.10851 72 4ZZ 0.00002 0.03746 -0.02707 -0.00001 0.02048 73 4XY -0.00003 0.03746 -0.02200 -0.00001 0.00678 74 4XZ 0.02377 -0.00004 -0.00001 -0.00753 -0.00001 75 4YZ 0.15915 -0.00015 -0.00003 0.06007 -0.00016 76 6 O 1S 0.00000 0.00388 0.00376 0.00000 -0.00002 77 2S 0.00008 0.11037 0.05553 -0.00011 -0.19537 78 2PX -0.00012 0.20908 0.09691 0.00024 0.28677 79 2PY 0.00032 0.13130 0.15964 -0.00022 0.06426 80 2PZ 0.23795 -0.00012 0.00024 0.38164 0.00069 81 3S -0.00010 -0.34349 -0.30017 0.00018 0.18863 82 3PX 0.00011 -0.41259 -0.24449 -0.00051 -0.64560 83 3PY -0.00034 -0.13033 -0.11102 0.00037 -0.01319 84 3PZ -0.14559 0.00001 -0.00031 -0.43330 -0.00098 85 4XX 0.00000 0.04257 0.01827 0.00005 0.01949 86 4YY 0.00005 0.06452 0.03627 -0.00002 -0.01361 87 4ZZ 0.00005 0.07616 0.05582 -0.00007 -0.09518 88 4XY 0.00003 0.00315 -0.00512 -0.00003 -0.04238 89 4XZ 0.02468 -0.00004 -0.00002 -0.02773 0.00004 90 4YZ -0.03983 0.00006 0.00001 0.02941 -0.00005 91 7 O 1S 0.00000 0.00388 -0.00376 0.00000 0.00002 92 2S -0.00002 0.11037 -0.05553 0.00007 0.19537 93 2PX -0.00008 -0.20908 0.09690 0.00031 0.28677 94 2PY 0.00010 0.13130 -0.15963 -0.00006 -0.06426 95 2PZ -0.23795 0.00030 0.00018 0.38164 0.00006 96 3S 0.00019 -0.34349 0.30017 0.00014 -0.18863 97 3PX 0.00022 0.41259 -0.24449 -0.00063 -0.64560 98 3PY -0.00014 -0.13033 0.11102 0.00002 0.01319 99 3PZ 0.14560 -0.00022 -0.00020 -0.43330 -0.00018 100 4XX 0.00001 0.04257 -0.01827 -0.00005 -0.01949 101 4YY 0.00003 0.06452 -0.03627 -0.00002 0.01361 102 4ZZ 0.00000 0.07616 -0.05582 0.00003 0.09518 103 4XY 0.00001 -0.00315 -0.00512 -0.00003 -0.04238 104 4XZ 0.02468 -0.00002 0.00000 0.02773 -0.00005 105 4YZ 0.03983 -0.00004 -0.00001 0.02941 -0.00008 106 8 H 1S 0.50628 0.40042 0.40061 0.08669 -0.02429 107 2S -0.15776 -0.73273 -0.99443 -0.30896 0.27702 108 9 H 1S -0.50535 0.40125 0.40056 -0.08710 -0.02424 109 2S 0.15580 -0.73236 -0.99406 0.31032 0.27670 110 10 H 1S 0.50624 0.40031 -0.40063 -0.08687 0.02435 111 2S -0.15781 -0.73237 0.99443 0.30927 -0.27709 112 11 H 1S -0.50538 0.40137 -0.40053 0.08691 0.02418 113 2S 0.15574 -0.73275 0.99405 -0.31000 -0.27663 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.00335 1.00434 1.04149 1.05413 1.08169 1 1 O 1S -0.00630 0.00002 0.00000 0.00199 0.00000 2 2S -0.55511 0.00130 0.00020 -0.05238 0.00000 3 2PX 0.00000 -0.00062 -0.00016 0.00000 -0.05600 4 2PY -0.56342 0.00125 0.00020 -0.08736 0.00000 5 2PZ -0.00119 -0.49772 0.00000 0.00029 -0.00017 6 3S 1.22052 -0.00262 -0.00114 0.52870 0.00000 7 3PX 0.00001 0.00265 0.00073 0.00000 -0.24937 8 3PY 0.92993 -0.00194 -0.00053 0.33666 0.00000 9 3PZ 0.00208 0.86057 0.00000 -0.00048 0.00026 10 4XX -0.22174 0.00056 -0.00001 0.03041 0.00000 11 4YY -0.05467 0.00012 -0.00006 0.05585 0.00000 12 4ZZ -0.24868 0.00053 0.00025 -0.12372 0.00000 13 4XY 0.00000 -0.00007 -0.00001 0.00000 0.05168 14 4XZ 0.00001 0.00000 -0.09099 -0.00015 0.00004 15 4YZ 0.00011 0.04031 0.00000 -0.00001 0.00000 16 2 C 1S 0.01689 -0.00003 0.00001 0.00519 0.00199 17 2S 0.34591 0.00000 0.00031 0.01895 0.09031 18 2PX -0.05806 -0.00026 -0.00007 -0.02854 0.09313 19 2PY 0.15758 -0.00040 -0.00038 0.18974 -0.19316 20 2PZ 0.00030 0.09564 0.20423 0.00030 -0.00008 21 3S -0.78952 -0.00150 -0.00062 -0.38812 -0.37143 22 3PX -0.12833 0.00316 0.00087 -0.02538 -0.67114 23 3PY -0.30014 -0.00096 0.00132 -0.77690 1.28434 24 3PZ -0.00185 -0.70665 -0.85523 -0.00118 0.00037 25 4XX 0.09499 -0.00029 -0.00017 0.09938 -0.06294 26 4YY 0.02997 0.00004 0.00020 -0.07519 0.07351 27 4ZZ -0.05067 0.00006 -0.00002 -0.02749 0.00089 28 4XY -0.01026 0.00002 0.00013 -0.06287 0.08420 29 4XZ -0.00011 -0.04367 -0.02209 -0.00001 0.00002 30 4YZ 0.00025 0.07534 -0.12460 -0.00023 0.00010 31 3 C 1S -0.02076 0.00005 0.00006 -0.03420 0.01210 32 2S -0.49406 0.00098 0.00115 -0.69099 0.08653 33 2PX 0.02352 -0.00006 0.00004 -0.02566 0.09020 34 2PY -0.01580 0.00029 0.00018 -0.06156 -0.05735 35 2PZ -0.00025 -0.10942 -0.07873 -0.00015 0.00005 36 3S 0.87445 -0.00010 -0.00087 1.05692 0.21365 37 3PX 0.05397 -0.00210 -0.00093 0.25991 0.26531 38 3PY 0.07231 -0.00071 0.00032 -0.10696 0.63163 39 3PZ 0.00086 0.41287 0.74096 0.00118 -0.00053 40 4XX -0.06791 0.00015 0.00007 -0.03275 -0.00757 41 4YY -0.04969 0.00019 0.00015 -0.06736 0.03995 42 4ZZ 0.01610 -0.00007 0.00002 -0.02136 -0.00989 43 4XY 0.05266 -0.00009 0.00003 -0.00012 -0.00032 44 4XZ -0.00026 -0.10943 -0.00110 0.00001 -0.00001 45 4YZ -0.00029 -0.09231 0.05680 0.00012 -0.00008 46 4 C 1S -0.02076 0.00006 0.00006 -0.03420 -0.01210 47 2S -0.49405 0.00141 0.00120 -0.69099 -0.08652 48 2PX -0.02352 0.00015 0.00009 0.02566 0.09020 49 2PY -0.01580 -0.00023 0.00007 -0.06156 0.05735 50 2PZ -0.00031 -0.10942 0.07873 0.00015 -0.00011 51 3S 0.87442 -0.00474 -0.00304 1.05692 -0.21365 52 3PX -0.05399 -0.00180 -0.00044 -0.25990 0.26531 53 3PY 0.07231 0.00003 -0.00044 -0.10697 -0.63163 54 3PZ 0.00128 0.41287 -0.74096 -0.00120 0.00069 55 4XX -0.06791 0.00019 0.00006 -0.03275 0.00757 56 4YY -0.04969 0.00000 0.00003 -0.06736 -0.03995 57 4ZZ 0.01610 0.00002 0.00009 -0.02136 0.00989 58 4XY -0.05266 0.00018 0.00002 0.00012 -0.00032 59 4XZ 0.00032 0.10943 -0.00110 -0.00003 0.00003 60 4YZ -0.00018 -0.09231 -0.05680 -0.00008 0.00003 61 5 C 1S 0.01689 -0.00004 -0.00002 0.00519 -0.00199 62 2S 0.34590 -0.00160 -0.00050 0.01894 -0.09031 63 2PX 0.05806 -0.00039 -0.00010 0.02854 0.09313 64 2PY 0.15759 -0.00019 -0.00017 0.18974 0.19316 65 2PZ 0.00019 0.09564 -0.20423 -0.00037 0.00005 66 3S -0.78947 0.00563 0.00268 -0.38812 0.37143 67 3PX 0.12836 0.00254 0.00094 0.02537 -0.67114 68 3PY -0.30013 0.00120 0.00080 -0.77692 -1.28433 69 3PZ -0.00164 -0.70666 0.85523 0.00165 -0.00034 70 4XX 0.09499 -0.00004 -0.00009 0.09938 0.06294 71 4YY 0.02997 -0.00020 0.00003 -0.07519 -0.07351 72 4ZZ -0.05067 0.00013 0.00006 -0.02749 -0.00088 73 4XY 0.01026 0.00001 -0.00009 0.06287 0.08420 74 4XZ 0.00010 0.04367 -0.02209 -0.00006 0.00002 75 4YZ 0.00016 0.07534 0.12460 0.00020 -0.00004 76 6 O 1S -0.00574 0.00000 0.00001 -0.00942 -0.00185 77 2S -0.05660 -0.00027 0.00012 -0.10123 0.01580 78 2PX -0.16612 0.00088 -0.00018 0.16701 -0.26010 79 2PY 0.24077 -0.00069 0.00093 -0.46729 0.51877 80 2PZ -0.00133 -0.51581 -0.59647 -0.00076 0.00021 81 3S 0.40084 -0.00023 -0.00069 0.48106 0.08638 82 3PX 0.19505 -0.00164 0.00035 -0.37121 0.49155 83 3PY -0.24185 0.00099 -0.00152 0.79105 -1.02140 84 3PZ 0.00207 0.80875 0.97763 0.00124 -0.00039 85 4XX 0.02089 -0.00011 0.00009 -0.06724 0.06649 86 4YY -0.01857 -0.00002 -0.00004 0.02676 -0.05646 87 4ZZ -0.08635 0.00005 0.00009 -0.07431 -0.01194 88 4XY -0.02919 -0.00001 -0.00008 0.03784 -0.05425 89 4XZ 0.00002 0.00769 0.05771 0.00009 -0.00003 90 4YZ 0.00012 0.04349 -0.01552 -0.00003 -0.00001 91 7 O 1S -0.00574 0.00001 0.00002 -0.00942 0.00185 92 2S -0.05660 0.00046 0.00033 -0.10123 -0.01579 93 2PX 0.16613 -0.00006 0.00029 -0.16701 -0.26010 94 2PY 0.24077 -0.00087 0.00044 -0.46729 -0.51877 95 2PZ -0.00109 -0.51581 0.59647 0.00101 -0.00014 96 3S 0.40084 -0.00123 -0.00096 0.48106 -0.08639 97 3PX -0.19506 -0.00034 -0.00070 0.37122 0.49155 98 3PY -0.24185 0.00091 -0.00076 0.79106 1.02139 99 3PZ 0.00175 0.80875 -0.97763 -0.00173 0.00027 100 4XX 0.02089 -0.00006 0.00008 -0.06724 -0.06649 101 4YY -0.01857 0.00008 0.00000 0.02677 0.05646 102 4ZZ -0.08635 0.00033 0.00019 -0.07431 0.01194 103 4XY 0.02919 -0.00014 0.00002 -0.03784 -0.05425 104 4XZ -0.00001 -0.00769 0.05771 0.00010 -0.00003 105 4YZ 0.00009 0.04349 0.01552 -0.00001 0.00000 106 8 H 1S -0.00316 0.00939 0.11637 -0.14348 0.03706 107 2S -0.23113 0.17613 0.15360 -0.33128 0.15286 108 9 H 1S -0.00308 -0.00923 -0.11579 -0.14391 0.03728 109 2S -0.23200 -0.17510 -0.15240 -0.33173 0.15297 110 10 H 1S -0.00324 -0.00932 0.11631 -0.14348 -0.03726 111 2S -0.23203 -0.17512 0.15336 -0.33128 -0.15308 112 11 H 1S -0.00300 0.00931 -0.11586 -0.14390 -0.03708 113 2S -0.23111 0.17611 -0.15263 -0.33174 -0.15275 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.22336 1.34798 1.35732 1.37524 1.42063 1 1 O 1S -0.00945 -0.00001 0.00000 -0.00003 -0.01842 2 2S 0.06705 -0.00011 0.00000 -0.00028 -0.02466 3 2PX 0.00000 0.00318 -0.57442 -0.00052 0.00000 4 2PY 0.31856 -0.00004 0.00000 0.00000 -0.12631 5 2PZ -0.00018 -0.21167 -0.00124 0.00000 0.00053 6 3S -0.18875 0.00053 0.00000 0.00109 0.48328 7 3PX 0.00000 -0.01180 2.10843 0.00198 0.00001 8 3PY -1.08618 0.00003 0.00000 -0.00013 0.21111 9 3PZ 0.00035 0.45222 0.00278 0.00000 -0.00230 10 4XX 0.09278 -0.00012 0.00000 -0.00014 0.01241 11 4YY -0.04871 0.00014 0.00000 0.00012 0.15470 12 4ZZ 0.02093 -0.00011 0.00000 -0.00024 -0.24489 13 4XY 0.00000 -0.00085 0.15329 0.00008 0.00000 14 4XZ 0.00001 0.00000 -0.00035 0.42026 -0.00036 15 4YZ -0.00006 -0.10916 -0.00027 0.00000 -0.00244 16 2 C 1S 0.02363 0.00008 -0.01210 -0.00002 -0.02353 17 2S 0.33553 0.00253 -0.42865 -0.00027 -0.00827 18 2PX 0.18289 -0.00045 0.07798 0.00016 0.08286 19 2PY -0.28197 -0.00026 0.05612 0.00001 -0.00253 20 2PZ 0.00004 0.08710 0.00044 0.03359 -0.00008 21 3S -3.03304 0.00251 -0.37853 -0.00091 -0.95028 22 3PX 0.01418 0.00040 0.03497 0.00023 -0.45707 23 3PY 2.24572 0.00934 -1.65209 -0.00173 -0.55957 24 3PZ -0.00040 -0.40954 -0.00257 -0.32606 0.00138 25 4XX -0.08148 0.00068 -0.09460 0.00003 0.05320 26 4YY 0.08912 0.00005 -0.01930 -0.00014 -0.04842 27 4ZZ -0.04706 -0.00004 -0.00594 0.00000 -0.01325 28 4XY -0.00198 -0.00043 0.09739 0.00030 0.01293 29 4XZ -0.00009 -0.23141 -0.00066 -0.41916 -0.00144 30 4YZ 0.00000 -0.30838 -0.00191 0.11146 0.00067 31 3 C 1S -0.07754 0.00028 -0.04826 -0.00002 -0.00015 32 2S -1.13592 0.00518 -0.91938 -0.00037 0.19244 33 2PX 0.14876 0.00003 -0.00354 0.00008 0.14575 34 2PY -0.02571 0.00076 -0.13782 -0.00013 -0.05629 35 2PZ 0.00002 -0.01632 -0.00014 -0.11134 0.00048 36 3S 3.96373 -0.01163 2.05462 0.00048 -0.62306 37 3PX 0.63669 0.00534 -0.95501 -0.00066 -0.25548 38 3PY 1.13679 0.00268 -0.46491 -0.00035 -0.04699 39 3PZ -0.00019 0.08195 0.00093 0.66674 -0.00227 40 4XX -0.10667 0.00022 -0.02366 0.00000 0.01804 41 4YY 0.02745 0.00028 -0.04355 0.00010 0.14228 42 4ZZ -0.06384 0.00003 -0.02434 -0.00013 -0.14637 43 4XY 0.04503 -0.00015 0.01708 -0.00029 -0.40870 44 4XZ -0.00001 0.24953 0.00153 -0.05520 -0.00067 45 4YZ -0.00003 0.30120 0.00177 0.07665 -0.00051 46 4 C 1S -0.07754 -0.00028 0.04826 0.00002 -0.00015 47 2S -1.13592 -0.00509 0.91938 0.00073 0.19244 48 2PX -0.14876 0.00000 -0.00354 -0.00006 -0.14575 49 2PY -0.02571 -0.00073 0.13782 0.00013 -0.05629 50 2PZ 0.00001 -0.01632 -0.00016 0.11134 0.00027 51 3S 3.96373 0.01150 -2.05462 -0.00137 -0.62306 52 3PX -0.63669 0.00549 -0.95501 -0.00049 0.25547 53 3PY 1.13679 -0.00267 0.46492 0.00025 -0.04699 54 3PZ 0.00008 0.08196 0.00057 -0.66674 -0.00041 55 4XX -0.10667 -0.00021 0.02366 0.00004 0.01804 56 4YY 0.02745 -0.00015 0.04355 0.00009 0.14228 57 4ZZ -0.06384 -0.00018 0.02434 -0.00007 -0.14637 58 4XY -0.04503 -0.00003 0.01708 0.00021 0.40870 59 4XZ 0.00006 -0.24953 -0.00148 -0.05520 0.00077 60 4YZ -0.00002 0.30120 0.00176 -0.07664 -0.00075 61 5 C 1S 0.02363 -0.00008 0.01210 -0.00001 -0.02353 62 2S 0.33553 -0.00232 0.42865 0.00032 -0.00827 63 2PX -0.18289 -0.00041 0.07798 0.00001 -0.08286 64 2PY -0.28197 0.00037 -0.05612 -0.00001 -0.00253 65 2PZ -0.00002 0.08710 0.00051 -0.03359 -0.00010 66 3S -3.03304 -0.00259 0.37853 -0.00028 -0.95028 67 3PX -0.01419 -0.00015 0.03497 0.00018 0.45707 68 3PY 2.24573 -0.00956 1.65209 0.00113 -0.55956 69 3PZ -0.00029 -0.40955 -0.00247 0.32606 0.00105 70 4XX -0.08148 -0.00051 0.09460 0.00014 0.05321 71 4YY 0.08912 -0.00020 0.01930 -0.00001 -0.04842 72 4ZZ -0.04706 0.00004 0.00594 -0.00004 -0.01325 73 4XY 0.00198 -0.00053 0.09739 0.00007 -0.01293 74 4XZ 0.00004 0.23141 0.00140 -0.41916 0.00178 75 4YZ 0.00000 -0.30838 -0.00170 -0.11146 0.00123 76 6 O 1S -0.00988 0.00011 -0.01476 -0.00002 -0.02986 77 2S -0.22252 -0.00025 0.12088 -0.00014 -0.77877 78 2PX 0.02782 0.00109 -0.20126 -0.00002 0.25109 79 2PY 0.15909 0.00086 -0.15774 -0.00008 0.16216 80 2PZ -0.00011 0.00288 -0.00008 0.05446 0.00041 81 3S 0.60395 -0.00340 0.38279 0.00085 2.03383 82 3PX -0.07207 0.00023 0.01183 -0.00028 -0.72814 83 3PY -0.71231 -0.00189 0.37425 0.00026 -0.29109 84 3PZ 0.00029 0.26722 0.00136 0.17654 -0.00056 85 4XX 0.00638 -0.00044 0.08946 -0.00002 -0.26154 86 4YY -0.02189 -0.00034 0.07694 -0.00008 -0.14099 87 4ZZ -0.14655 0.00095 -0.13931 -0.00004 -0.14039 88 4XY -0.04470 0.00030 -0.05132 -0.00010 0.00353 89 4XZ 0.00011 0.22281 0.00106 0.18114 0.00020 90 4YZ 0.00003 0.04776 0.00009 0.18406 0.00060 91 7 O 1S -0.00988 -0.00009 0.01476 0.00000 -0.02986 92 2S -0.22252 0.00037 -0.12088 -0.00054 -0.77877 93 2PX -0.02782 0.00102 -0.20126 -0.00032 -0.25109 94 2PY 0.15909 -0.00085 0.15774 0.00021 0.16216 95 2PZ 0.00001 0.00288 0.00006 -0.05446 0.00034 96 3S 0.60395 0.00291 -0.38279 0.00078 2.03384 97 3PX 0.07207 0.00024 0.01183 0.00043 0.72814 98 3PY -0.71231 0.00207 -0.37425 -0.00047 -0.29109 99 3PZ 0.00008 0.26722 0.00151 -0.17654 -0.00021 100 4XX 0.00638 0.00040 -0.08947 -0.00022 -0.26154 101 4YY -0.02189 0.00035 -0.07694 -0.00016 -0.14099 102 4ZZ -0.14655 -0.00082 0.13932 0.00005 -0.14039 103 4XY 0.04470 0.00025 -0.05132 -0.00003 -0.00353 104 4XZ -0.00002 -0.22281 -0.00134 0.18114 -0.00027 105 4YZ 0.00000 0.04776 0.00034 -0.18406 0.00085 106 8 H 1S -0.29472 0.00686 -0.17765 0.06914 -0.04934 107 2S -0.29332 -0.03034 -0.30374 0.18530 0.17751 108 9 H 1S -0.29464 -0.00484 -0.17784 -0.06937 -0.04885 109 2S -0.29319 0.03374 -0.30360 -0.18540 0.17943 110 10 H 1S -0.29471 -0.00688 0.17775 0.06934 -0.04912 111 2S -0.29329 0.03038 0.30379 0.18568 0.17888 112 11 H 1S -0.29465 0.00482 0.17774 -0.06918 -0.04906 113 2S -0.29322 -0.03369 0.30356 -0.18502 0.17806 71 72 73 74 75 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.42652 1.56278 1.65264 1.67311 1.69658 1 1 O 1S -0.00007 -0.08611 -0.00515 -0.00001 0.00000 2 2S 0.00007 -1.63004 -0.03960 -0.00039 0.00000 3 2PX 0.00041 0.00000 0.00000 0.00066 0.46001 4 2PY -0.00058 0.33184 0.09404 0.00018 0.00000 5 2PZ -0.10515 0.00005 -0.00002 0.00000 -0.00006 6 3S 0.00165 4.77213 0.35367 0.00120 0.00000 7 3PX -0.00161 0.00000 0.00000 -0.00307 -1.79632 8 3PY 0.00103 -1.19599 -0.55185 -0.00072 0.00000 9 3PZ 0.47971 -0.00015 0.00002 0.00000 0.00010 10 4XX 0.00013 -0.59532 -0.32727 -0.00048 0.00000 11 4YY 0.00068 -0.48530 0.33320 0.00023 0.00000 12 4ZZ -0.00101 -0.05244 0.01414 0.00011 0.00000 13 4XY -0.00009 0.00000 0.00000 -0.00025 -0.12486 14 4XZ 0.00000 0.00001 0.00011 -0.15834 0.00035 15 4YZ 0.55091 0.00000 0.00005 0.00000 -0.00015 16 2 C 1S -0.00010 -0.00658 0.00985 0.00005 0.01728 17 2S 0.00035 0.03755 0.47791 0.00083 0.19635 18 2PX 0.00031 0.07714 -0.02192 -0.00011 -0.03016 19 2PY -0.00006 -0.00366 -0.10449 0.00002 0.03319 20 2PZ 0.01995 0.00003 -0.00003 0.02157 -0.00003 21 3S -0.00500 -1.56795 -1.12635 -0.00280 -1.12623 22 3PX -0.00283 0.81543 0.78102 0.00072 -0.57757 23 3PY -0.00097 -0.74251 1.33316 0.00485 1.82635 24 3PZ -0.26929 -0.00041 -0.00048 0.64400 -0.00087 25 4XX 0.00030 0.02017 0.10520 0.00009 -0.08804 26 4YY -0.00016 -0.02407 -0.33655 0.00003 0.23324 27 4ZZ -0.00010 -0.03236 0.24005 -0.00017 -0.15342 28 4XY -0.00015 -0.05105 0.08611 -0.00019 -0.12106 29 4XZ 0.35403 0.00009 0.00021 -0.13790 0.00010 30 4YZ -0.19895 0.00006 0.00040 -0.43224 0.00078 31 3 C 1S 0.00000 0.00969 -0.04123 -0.00019 -0.07724 32 2S 0.00117 0.19305 -0.33203 -0.00247 -1.13827 33 2PX 0.00067 0.12652 0.16639 0.00004 -0.10015 34 2PY -0.00014 0.12185 0.21118 0.00009 -0.12504 35 2PZ -0.08422 -0.00004 -0.00012 0.14344 -0.00017 36 3S -0.00301 -0.52516 1.78600 0.01040 4.39071 37 3PX -0.00030 -0.43554 0.12663 -0.00092 -0.15065 38 3PY 0.00030 0.06166 0.48487 0.00246 1.08276 39 3PZ 0.30474 0.00041 0.00143 -1.81647 0.00295 40 4XX 0.00015 0.11831 0.15908 0.00031 0.00729 41 4YY 0.00061 -0.07446 -0.20924 -0.00031 0.02501 42 4ZZ -0.00069 -0.02570 0.03407 -0.00007 -0.05456 43 4XY -0.00181 0.05789 -0.01362 0.00063 0.18325 44 4XZ 0.15603 -0.00008 -0.00032 0.19313 -0.00035 45 4YZ 0.12129 -0.00007 -0.00022 0.08560 -0.00034 46 4 C 1S -0.00002 0.00969 -0.04123 0.00013 0.07724 47 2S 0.00034 0.19305 -0.33204 0.00187 1.13827 48 2PX -0.00072 -0.12652 -0.16638 -0.00034 -0.10015 49 2PY -0.00036 0.12185 0.21118 0.00039 0.12504 50 2PZ -0.08422 0.00004 0.00012 -0.14344 0.00023 51 3S -0.00182 -0.52517 1.78603 -0.00734 -4.39070 52 3PX 0.00185 0.43554 -0.12663 -0.00024 -0.15065 53 3PY -0.00044 0.06165 0.48488 -0.00129 -1.08276 54 3PZ 0.30474 -0.00053 -0.00169 1.81647 -0.00275 55 4XX 0.00002 0.11831 0.15908 0.00027 -0.00729 56 4YY 0.00063 -0.07446 -0.20924 -0.00037 -0.02501 57 4ZZ -0.00062 -0.02570 0.03407 0.00014 0.05456 58 4XY 0.00182 -0.05789 0.01362 -0.00003 0.18325 59 4XZ -0.15603 0.00003 -0.00013 0.19313 -0.00038 60 4YZ 0.12129 0.00006 0.00007 -0.08560 0.00010 61 5 C 1S -0.00011 -0.00658 0.00985 -0.00002 -0.01728 62 2S -0.00026 0.03755 0.47791 0.00002 -0.19634 63 2PX -0.00040 -0.07714 0.02193 0.00005 -0.03016 64 2PY -0.00001 -0.00366 -0.10449 -0.00015 -0.03319 65 2PZ 0.01995 0.00002 0.00004 -0.02157 0.00002 66 3S -0.00475 -1.56793 -1.12636 0.00080 1.12623 67 3PX 0.00197 -0.81543 -0.78102 -0.00151 -0.57758 68 3PY -0.00368 -0.74251 1.33317 -0.00272 -1.82634 69 3PZ -0.26929 0.00016 0.00043 -0.64400 0.00118 70 4XX 0.00020 0.02017 0.10520 0.00008 0.08804 71 4YY -0.00025 -0.02407 -0.33654 -0.00051 -0.23324 72 4ZZ -0.00006 -0.03236 0.24005 0.00049 0.15342 73 4XY -0.00010 0.05105 -0.08611 -0.00026 -0.12106 74 4XZ -0.35403 0.00007 0.00013 -0.13790 0.00020 75 4YZ -0.19895 -0.00014 -0.00040 0.43224 -0.00075 76 6 O 1S -0.00015 -0.01040 0.01876 0.00003 -0.00817 77 2S -0.00397 -0.28117 0.17504 0.00033 -0.15410 78 2PX 0.00129 0.08248 0.05029 -0.00005 0.02137 79 2PY 0.00093 -0.00127 0.08918 0.00005 -0.03558 80 2PZ -0.07788 -0.00006 -0.00019 0.14671 -0.00018 81 3S 0.01022 0.69677 -0.89722 -0.00158 0.45529 82 3PX -0.00356 -0.42757 0.22253 0.00056 -0.05675 83 3PY -0.00191 0.13590 -0.16066 -0.00072 -0.38924 84 3PZ 0.06745 0.00011 0.00034 -0.24955 0.00028 85 4XX -0.00135 -0.13164 0.02430 0.00021 0.15149 86 4YY -0.00070 0.14504 -0.21474 -0.00018 -0.08679 87 4ZZ -0.00072 -0.17672 0.32207 0.00022 -0.15184 88 4XY 0.00008 0.03426 0.16324 -0.00014 -0.25357 89 4XZ -0.06015 -0.00006 -0.00039 0.31024 -0.00020 90 4YZ -0.15937 0.00016 -0.00004 -0.14171 -0.00011 91 7 O 1S -0.00015 -0.01040 0.01876 0.00002 0.00817 92 2S -0.00350 -0.28116 0.17503 0.00027 0.15410 93 2PX -0.00101 -0.08248 -0.05029 0.00004 0.02137 94 2PY 0.00064 -0.00127 0.08918 0.00000 0.03558 95 2PZ -0.07788 0.00004 0.00013 -0.14671 0.00025 96 3S 0.00959 0.69676 -0.89722 -0.00086 -0.45530 97 3PX 0.00336 0.42757 -0.22253 -0.00005 -0.05676 98 3PY -0.00109 0.13590 -0.16066 0.00068 0.38925 99 3PZ 0.06745 -0.00003 -0.00021 0.24956 -0.00046 100 4XX -0.00116 -0.13164 0.02430 -0.00023 -0.15149 101 4YY -0.00057 0.14504 -0.21474 -0.00019 0.08679 102 4ZZ -0.00073 -0.17672 0.32207 0.00060 0.15184 103 4XY 0.00002 -0.03426 -0.16323 -0.00047 -0.25357 104 4XZ 0.06015 -0.00009 -0.00032 0.31024 -0.00054 105 4YZ -0.15937 -0.00001 -0.00013 0.14171 -0.00032 106 8 H 1S 0.02314 0.07540 -0.15376 -0.32462 -0.23893 107 2S 0.15929 0.15769 -0.09462 -0.51920 -0.24083 108 9 H 1S -0.02352 0.07529 -0.15429 0.32348 -0.24003 109 2S -0.15748 0.15753 -0.09543 0.51808 -0.24253 110 10 H 1S -0.02363 0.07545 -0.15372 -0.32363 0.24000 111 2S -0.15772 0.15778 -0.09455 -0.51825 0.24253 112 11 H 1S 0.02303 0.07524 -0.15434 0.32448 0.23896 113 2S 0.15905 0.15745 -0.09550 0.51903 0.24083 76 77 78 79 80 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.73284 1.73329 1.75650 1.76254 1.78723 1 1 O 1S 0.00000 0.00007 -0.08631 0.00000 0.02232 2 2S 0.00000 0.00051 -0.55935 0.00001 0.23968 3 2PX -0.10145 0.00076 0.00000 -0.17448 0.00000 4 2PY 0.00000 0.00007 -0.04659 0.00000 -0.10448 5 2PZ 0.00029 0.04395 0.00007 -0.00005 -0.00004 6 3S -0.00001 -0.00253 2.87181 -0.00006 -1.13926 7 3PX -0.77227 0.00377 0.00000 -0.14867 0.00000 8 3PY 0.00000 0.00050 -0.70658 0.00001 0.77161 9 3PZ -0.00043 -0.06002 -0.00022 0.00019 0.00013 10 4XX 0.00000 0.00043 -0.48631 0.00001 0.08624 11 4YY 0.00000 -0.00006 0.06041 0.00000 0.08282 12 4ZZ 0.00000 0.00004 -0.05230 0.00000 0.04605 13 4XY -0.22765 0.00128 0.00000 -0.09910 0.00000 14 4XZ -0.00005 0.00000 0.00004 0.00006 0.00023 15 4YZ 0.00094 0.15684 0.00030 -0.00010 -0.00009 16 2 C 1S 0.01510 -0.00009 0.00647 -0.02786 0.00930 17 2S 0.32198 -0.00175 -0.05392 -0.41120 -0.12744 18 2PX 0.01289 -0.00027 0.20793 0.06967 -0.02975 19 2PY 0.04639 -0.00049 0.11901 -0.09088 0.01524 20 2PZ -0.00005 -0.00971 0.00000 -0.00001 0.00001 21 3S 1.09787 -0.00640 -0.63859 -0.61139 -1.34215 22 3PX 1.96773 -0.01319 1.06018 -2.72270 -2.28256 23 3PY 1.89866 -0.00991 -0.49491 -0.37833 -1.08851 24 3PZ -0.00036 -0.12332 -0.00020 -0.00032 -0.00080 25 4XX 0.29883 -0.00177 -0.05878 0.00144 -0.20047 26 4YY -0.07953 0.00045 0.05598 -0.05501 0.11261 27 4ZZ -0.31855 0.00189 0.00164 0.08834 0.19970 28 4XY -0.13212 0.00033 0.37467 -0.28965 -0.14587 29 4XZ 0.00010 -0.00378 0.00018 -0.00016 -0.00011 30 4YZ 0.00143 0.19531 0.00016 -0.00009 0.00011 31 3 C 1S -0.02963 0.00016 -0.00363 -0.02223 0.01686 32 2S -0.12720 0.00051 -0.02591 0.13410 0.12086 33 2PX -0.00024 0.00010 -0.11213 0.05601 -0.06786 34 2PY 0.15904 -0.00091 -0.04524 0.01713 -0.04541 35 2PZ -0.00008 -0.01842 0.00001 -0.00004 -0.00013 36 3S 2.19311 -0.01210 0.04336 -0.84999 -0.71023 37 3PX -0.67783 0.00449 -0.10606 0.60817 0.43980 38 3PY 0.30236 -0.00164 0.21774 -0.11647 -0.39155 39 3PZ 0.00165 0.23283 0.00030 0.00009 0.00142 40 4XX 0.03810 0.00010 -0.22771 0.00380 0.06655 41 4YY -0.01882 -0.00027 0.32285 -0.22330 -0.17737 42 4ZZ -0.02887 0.00023 -0.08397 0.15738 0.12288 43 4XY 0.05215 -0.00020 0.05900 0.02562 0.34362 44 4XZ 0.00128 0.22495 0.00015 0.00009 -0.00011 45 4YZ 0.00116 0.22499 0.00008 0.00003 -0.00010 46 4 C 1S 0.02963 -0.00018 -0.00363 0.02223 0.01686 47 2S 0.12720 -0.00073 -0.02592 -0.13410 0.12086 48 2PX -0.00024 -0.00019 0.11213 0.05601 0.06786 49 2PY -0.15904 0.00106 -0.04524 -0.01713 -0.04541 50 2PZ -0.00004 -0.01842 -0.00004 -0.00002 0.00009 51 3S -2.19312 0.01309 0.04341 0.84999 -0.71023 52 3PX -0.67783 0.00418 0.10608 0.60817 -0.43979 53 3PY -0.30236 0.00157 0.21774 0.11646 -0.39155 54 3PZ 0.00136 0.23282 0.00006 -0.00011 -0.00112 55 4XX -0.03810 0.00039 -0.22771 -0.00379 0.06655 56 4YY 0.01881 -0.00036 0.32286 0.22329 -0.17737 57 4ZZ 0.02887 -0.00009 -0.08397 -0.15737 0.12288 58 4XY 0.05215 -0.00011 -0.05900 0.02563 -0.34362 59 4XZ -0.00141 -0.22495 -0.00020 -0.00007 -0.00013 60 4YZ 0.00128 0.22499 0.00026 -0.00010 0.00020 61 5 C 1S -0.01510 0.00009 0.00648 0.02786 0.00930 62 2S -0.32198 0.00205 -0.05390 0.41121 -0.12743 63 2PX 0.01289 0.00009 -0.20793 0.06968 0.02975 64 2PY -0.04639 0.00015 0.11902 0.09088 0.01524 65 2PZ -0.00003 -0.00971 0.00000 -0.00004 -0.00001 66 3S -1.09787 0.00671 -0.63857 0.61142 -1.34214 67 3PX 1.96775 -0.01147 -1.06029 -2.72266 2.28253 68 3PY -1.89867 0.01148 -0.49489 0.37836 -1.08851 69 3PZ -0.00064 -0.12332 -0.00009 0.00005 0.00056 70 4XX -0.29883 0.00190 -0.05878 -0.00143 -0.20047 71 4YY 0.07953 -0.00068 0.05598 0.05501 0.11261 72 4ZZ 0.31855 -0.00182 0.00163 -0.08834 0.19970 73 4XY -0.13211 0.00101 -0.37468 -0.28964 0.14587 74 4XZ -0.00003 0.00378 0.00004 0.00004 0.00005 75 4YZ 0.00112 0.19531 0.00013 -0.00009 -0.00016 76 6 O 1S 0.05896 -0.00037 0.01215 -0.05293 -0.05864 77 2S 0.91242 -0.00546 -0.05376 -0.86540 -0.99679 78 2PX -0.00765 -0.00022 0.26771 -0.10016 -0.02780 79 2PY 0.14217 -0.00077 -0.09786 0.09943 -0.05391 80 2PZ -0.00026 -0.03606 -0.00004 0.00007 -0.00002 81 3S -3.65099 0.02246 -0.39278 3.43882 3.84525 82 3PX 0.98070 -0.00571 -0.18009 -0.67953 -0.96448 83 3PY 0.08830 -0.00109 0.35606 -0.62335 -0.37538 84 3PZ 0.00064 0.05729 0.00016 -0.00033 -0.00017 85 4XX 0.21455 -0.00125 0.16893 -0.32927 -0.25265 86 4YY 0.44008 -0.00263 -0.24642 0.20188 -0.34585 87 4ZZ -0.09211 0.00049 0.06279 -0.36938 0.03944 88 4XY 0.10228 -0.00067 -0.13530 -0.09243 -0.13959 89 4XZ -0.00185 -0.29621 -0.00025 0.00005 0.00003 90 4YZ 0.00328 0.50458 0.00016 0.00016 -0.00026 91 7 O 1S -0.05896 0.00035 0.01215 0.05293 -0.05864 92 2S -0.91243 0.00558 -0.05372 0.86540 -0.99678 93 2PX -0.00765 0.00026 -0.26771 -0.10014 0.02780 94 2PY -0.14217 0.00097 -0.09786 -0.09943 -0.05391 95 2PZ -0.00022 -0.03606 -0.00003 0.00004 0.00008 96 3S 3.65102 -0.02182 -0.39291 -3.43882 3.84522 97 3PX 0.98070 -0.00606 0.18006 -0.67954 0.96448 98 3PY -0.08831 0.00032 0.35608 0.62334 -0.37538 99 3PZ 0.00040 0.05729 0.00003 -0.00013 -0.00012 100 4XX -0.21456 0.00107 0.16895 0.32927 -0.25264 101 4YY -0.44007 0.00291 -0.24643 -0.20187 -0.34585 102 4ZZ 0.09211 -0.00056 0.06280 0.36938 0.03945 103 4XY 0.10228 -0.00086 0.13530 -0.09244 0.13958 104 4XZ 0.00165 0.29621 0.00036 -0.00007 0.00000 105 4YZ 0.00284 0.50458 0.00076 -0.00006 0.00024 106 8 H 1S -0.05616 0.06327 0.03282 -0.10721 0.02946 107 2S -0.05091 0.07267 0.01543 0.09766 0.00084 108 9 H 1S -0.05714 -0.06279 0.03263 -0.10717 0.02909 109 2S -0.05184 -0.07218 0.01527 0.09749 -0.00012 110 10 H 1S 0.05626 -0.06343 0.03273 0.10720 0.02944 111 2S 0.05102 -0.07275 0.01532 -0.09760 0.00072 112 11 H 1S 0.05703 0.06263 0.03272 0.10717 0.02911 113 2S 0.05173 0.07209 0.01537 -0.09755 -0.00001 81 82 83 84 85 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.79820 1.80757 1.88446 1.91904 1.93741 1 1 O 1S -0.00004 0.02453 0.00000 -0.01543 0.00005 2 2S -0.00037 0.27680 0.00000 -0.34691 0.00007 3 2PX 0.00015 0.00000 0.15760 0.00000 0.00026 4 2PY -0.00024 0.20729 0.00000 -0.06554 0.00015 5 2PZ 0.00000 0.00003 0.00008 0.00001 0.15438 6 3S 0.00175 -1.23590 0.00001 1.15358 -0.00145 7 3PX -0.00042 0.00000 -0.17844 0.00000 -0.00026 8 3PY 0.00010 -0.09029 0.00000 -0.03602 0.00013 9 3PZ 0.00000 -0.00006 -0.00017 -0.00003 -0.40149 10 4XX -0.00008 -0.09703 0.00000 0.17090 0.00027 11 4YY -0.00056 0.65205 0.00000 -0.34945 0.00003 12 4ZZ 0.00040 -0.40178 0.00000 -0.00200 -0.00011 13 4XY 0.00003 0.00000 0.11321 0.00000 -0.00014 14 4XZ -0.35893 -0.00045 -0.00004 -0.00003 0.00000 15 4YZ 0.00000 0.00012 0.00021 -0.00004 0.50927 16 2 C 1S 0.00004 -0.02909 -0.02993 0.00457 0.00002 17 2S 0.00017 -0.25326 -0.50837 -0.09819 0.00057 18 2PX -0.00010 0.16872 0.06437 0.01766 0.00036 19 2PY -0.00001 0.02998 0.10677 -0.01602 0.00027 20 2PZ 0.02827 0.00003 0.00003 0.00000 0.11776 21 3S -0.00226 1.25855 2.55768 0.06056 -0.00522 22 3PX -0.00078 -0.04690 -0.29864 0.45102 0.00021 23 3PY -0.00049 0.26408 -1.46639 -0.42566 0.00366 24 3PZ 0.20658 0.00040 0.00038 -0.00016 0.44024 25 4XX -0.00036 0.20576 -0.04088 -0.07967 0.00072 26 4YY 0.00012 0.03147 0.20535 0.18811 -0.00052 27 4ZZ 0.00031 -0.26485 -0.06948 -0.15008 -0.00043 28 4XY 0.00005 0.00912 0.18031 -0.02437 0.00017 29 4XZ -0.04076 0.00000 0.00001 0.00004 -0.07577 30 4YZ -0.11472 -0.00003 -0.00021 0.00008 -0.21454 31 3 C 1S -0.00003 0.02817 0.09964 0.02852 -0.00024 32 2S -0.00046 0.14635 0.86346 -0.45318 -0.00225 33 2PX -0.00019 0.07583 0.05234 0.15917 -0.00005 34 2PY -0.00017 0.06622 -0.10023 -0.11009 0.00005 35 2PZ 0.01541 0.00000 -0.00003 -0.00003 -0.05467 36 3S 0.00119 -0.59555 -4.54272 -0.13515 0.01147 37 3PX 0.00040 -0.19886 0.44772 -0.47731 -0.00159 38 3PY 0.00041 -0.16106 -0.90119 0.15399 0.00324 39 3PZ -0.57476 -0.00037 -0.00088 0.00031 -0.44747 40 4XX -0.00027 0.28760 -0.08350 0.39392 -0.00036 41 4YY 0.00015 -0.10835 0.21930 0.11673 0.00039 42 4ZZ 0.00018 -0.20333 -0.15153 -0.45289 0.00003 43 4XY 0.00012 0.20611 -0.18975 -0.02929 -0.00049 44 4XZ 0.14325 -0.00005 -0.00026 -0.00015 -0.44689 45 4YZ 0.17171 0.00001 0.00029 0.00000 -0.03231 46 4 C 1S -0.00001 0.02817 -0.09964 0.02852 0.00022 47 2S 0.00017 0.14635 -0.86347 -0.45317 0.00249 48 2PX 0.00009 -0.07583 0.05234 -0.15917 0.00025 49 2PY -0.00003 0.06622 0.10023 -0.11009 -0.00008 50 2PZ -0.01541 0.00001 -0.00008 0.00005 -0.05467 51 3S -0.00041 -0.59556 4.54272 -0.13521 -0.01107 52 3PX 0.00000 0.19886 0.44773 0.47730 -0.00239 53 3PY -0.00006 -0.16106 0.90120 0.15398 -0.00322 54 3PZ 0.57476 0.00021 -0.00016 -0.00018 -0.44747 55 4XX -0.00028 0.28760 0.08350 0.39392 -0.00018 56 4YY 0.00009 -0.10835 -0.21930 0.11673 -0.00004 57 4ZZ 0.00021 -0.20334 0.15152 -0.45289 0.00015 58 4XY 0.00001 -0.20611 -0.18975 0.02929 -0.00078 59 4XZ 0.14325 0.00006 0.00049 -0.00032 0.44690 60 4YZ -0.17171 -0.00011 0.00016 -0.00007 -0.03232 61 5 C 1S 0.00003 -0.02909 0.02993 0.00457 -0.00004 62 2S 0.00015 -0.25325 0.50837 -0.09819 -0.00103 63 2PX 0.00010 -0.16872 0.06437 -0.01766 0.00017 64 2PY 0.00004 0.02998 -0.10677 -0.01602 -0.00007 65 2PZ -0.02827 -0.00002 0.00003 -0.00001 0.11776 66 3S -0.00146 1.25856 -2.55767 0.06059 0.00615 67 3PX -0.00013 0.04689 -0.29866 -0.45102 0.00139 68 3PY -0.00107 0.26408 1.46639 -0.42568 -0.00263 69 3PZ -0.20659 -0.00008 -0.00010 0.00006 0.44025 70 4XX -0.00022 0.20576 0.04088 -0.07968 -0.00034 71 4YY 0.00000 0.03147 -0.20535 0.18811 0.00061 72 4ZZ 0.00028 -0.26485 0.06948 -0.15008 -0.00018 73 4XY -0.00007 -0.00912 0.18031 0.02437 0.00041 74 4XZ -0.04076 0.00000 0.00001 -0.00003 0.07577 75 4YZ 0.11472 0.00006 0.00001 -0.00006 -0.21454 76 6 O 1S -0.00004 0.01298 0.00738 -0.00107 0.00000 77 2S -0.00049 0.03378 0.01517 0.14049 -0.00071 78 2PX -0.00007 0.13322 0.09638 -0.05411 0.00041 79 2PY -0.00019 0.08029 -0.08598 -0.06274 0.00050 80 2PZ 0.03157 0.00008 0.00006 -0.00004 0.10434 81 3S 0.00219 -0.59359 -0.24337 -0.31778 0.00096 82 3PX -0.00064 0.17027 0.00245 0.04536 -0.00020 83 3PY -0.00005 -0.02595 0.39605 0.18577 -0.00113 84 3PZ -0.07043 -0.00010 -0.00012 0.00010 -0.23228 85 4XX -0.00003 0.12323 0.07543 0.01816 -0.00052 86 4YY -0.00069 0.07422 0.31949 -0.27775 -0.00034 87 4ZZ 0.00046 -0.18050 -0.37569 0.30566 0.00048 88 4XY -0.00009 -0.15390 -0.22982 0.10653 0.00039 89 4XZ -0.20394 -0.00018 0.00002 -0.00003 0.17297 90 4YZ 0.57821 0.00057 0.00017 -0.00014 0.32783 91 7 O 1S -0.00002 0.01298 -0.00738 -0.00107 0.00000 92 2S -0.00024 0.03378 -0.01516 0.14050 0.00069 93 2PX 0.00005 -0.13322 0.09638 0.05411 0.00043 94 2PY -0.00011 0.08029 0.08598 -0.06274 -0.00028 95 2PZ -0.03157 -0.00002 0.00000 0.00001 0.10434 96 3S 0.00114 -0.59361 0.24335 -0.31778 -0.00097 97 3PX 0.00042 -0.17028 0.00244 -0.04536 -0.00051 98 3PY 0.00015 -0.02595 -0.39605 0.18577 0.00067 99 3PZ 0.07043 0.00002 0.00002 -0.00003 -0.23228 100 4XX -0.00014 0.12323 -0.07543 0.01816 0.00002 101 4YY -0.00023 0.07422 -0.31949 -0.27774 0.00005 102 4ZZ 0.00025 -0.18049 0.37569 0.30565 0.00027 103 4XY -0.00010 0.15390 -0.22982 -0.10653 -0.00021 104 4XZ -0.20394 -0.00023 0.00001 -0.00002 -0.17297 105 4YZ -0.57821 -0.00053 0.00012 0.00004 0.32783 106 8 H 1S -0.12959 0.20644 0.35050 0.23822 -0.27223 107 2S -0.16165 0.02929 0.16154 -0.02205 -0.08110 108 9 H 1S 0.12915 0.20659 0.35114 0.23802 0.27061 109 2S 0.16145 0.02949 0.16198 -0.02209 0.08082 110 10 H 1S -0.12948 0.20647 -0.35066 0.23814 0.27215 111 2S -0.16150 0.02932 -0.16178 -0.02209 0.08105 112 11 H 1S 0.12926 0.20656 -0.35098 0.23811 -0.27070 113 2S 0.16161 0.02945 -0.16174 -0.02205 -0.08086 86 87 88 89 90 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.97513 1.98066 2.01387 2.05119 2.16598 1 1 O 1S 0.00000 0.03148 0.00002 0.00000 0.00000 2 2S -0.00001 -0.23300 -0.00032 -0.00018 0.00000 3 2PX -0.18666 0.00001 0.00015 0.00003 0.24729 4 2PY 0.00001 0.21652 0.00021 0.00008 0.00000 5 2PZ 0.00027 -0.00013 0.00000 -0.04907 0.00002 6 3S -0.00001 -0.39249 0.00011 0.00028 0.00000 7 3PX 0.02813 0.00000 0.00002 -0.00006 0.35545 8 3PY -0.00001 -0.28155 -0.00037 -0.00025 0.00000 9 3PZ -0.00063 0.00039 0.00000 0.15958 -0.00011 10 4XX 0.00000 0.14991 0.00008 0.00005 0.00000 11 4YY 0.00000 0.15840 0.00023 0.00009 0.00000 12 4ZZ -0.00001 -0.27558 -0.00036 -0.00022 0.00000 13 4XY 0.04077 0.00000 -0.00012 -0.00016 0.04001 14 4XZ 0.00017 -0.00032 0.48824 0.00000 -0.00021 15 4YZ 0.00079 -0.00037 0.00000 -0.25079 0.00003 16 2 C 1S -0.01332 -0.00432 0.00002 0.00003 0.01849 17 2S -0.37583 -0.16109 0.00034 0.00044 0.60179 18 2PX -0.14345 0.15812 0.00013 0.00016 -0.19193 19 2PY -0.10818 0.11238 0.00004 0.00007 -0.22944 20 2PZ 0.00012 0.00001 -0.11947 -0.13190 0.00002 21 3S 2.60126 -0.15757 -0.00179 -0.00324 -0.34432 22 3PX -0.43277 -0.27988 0.00099 0.00063 1.79980 23 3PY -1.22323 0.62003 0.00140 0.00198 0.06426 24 3PZ 0.00082 -0.00028 -0.22529 -0.09741 0.00018 25 4XX -0.25828 0.20681 0.00022 0.00021 -0.12650 26 4YY 0.30954 0.02387 -0.00016 -0.00021 -0.29948 27 4ZZ 0.00421 -0.31541 -0.00019 -0.00013 0.35634 28 4XY -0.23849 -0.06791 0.00001 -0.00005 0.22565 29 4XZ -0.00014 0.00005 0.09594 -0.01185 0.00004 30 4YZ -0.00048 0.00030 0.03926 -0.02698 -0.00018 31 3 C 1S 0.09645 -0.01929 -0.00007 -0.00012 0.00649 32 2S 0.97616 0.17503 -0.00033 -0.00103 0.20257 33 2PX -0.08372 -0.13429 -0.00007 -0.00006 0.08488 34 2PY -0.04040 0.05714 0.00014 0.00010 0.14018 35 2PZ -0.00013 0.00011 -0.00826 -0.10568 -0.00003 36 3S -4.71653 0.43231 0.00321 0.00582 0.20292 37 3PX 0.89495 0.37678 -0.00042 -0.00095 -0.31148 38 3PY -1.39358 0.17776 0.00078 0.00179 -0.49681 39 3PZ -0.00145 0.00091 -0.17719 -0.20871 -0.00013 40 4XX 0.00212 -0.32028 -0.00006 -0.00014 -0.07425 41 4YY -0.17248 0.20593 0.00008 0.00015 -0.34989 42 4ZZ 0.14014 0.08204 -0.00002 0.00000 0.43301 43 4XY 0.45178 0.20791 0.00016 -0.00005 0.00390 44 4XZ -0.00091 0.00031 0.43540 -0.38459 -0.00017 45 4YZ 0.00032 -0.00063 0.47723 0.56689 -0.00012 46 4 C 1S -0.09645 -0.01928 0.00005 0.00010 -0.00649 47 2S -0.97615 0.17508 0.00057 0.00111 -0.20257 48 2PX -0.08371 0.13430 0.00012 -0.00001 0.08488 49 2PY 0.04041 0.05714 -0.00007 -0.00005 -0.14018 50 2PZ -0.00015 0.00008 0.00826 -0.10568 -0.00003 51 3S 4.71656 0.43205 -0.00278 -0.00529 -0.20293 52 3PX 0.89493 -0.37683 -0.00076 -0.00118 -0.31148 53 3PY 1.39359 0.17768 -0.00056 -0.00156 0.49681 54 3PZ -0.00104 0.00002 0.17719 -0.20872 0.00001 55 4XX -0.00213 -0.32028 -0.00010 -0.00004 0.07425 56 4YY 0.17249 0.20592 0.00006 0.00016 0.34989 57 4ZZ -0.14013 0.08205 0.00001 -0.00018 -0.43301 58 4XY 0.45176 -0.20794 -0.00027 -0.00012 0.00390 59 4XZ 0.00110 -0.00075 0.43540 0.38458 -0.00013 60 4YZ -0.00007 0.00029 -0.47723 0.56690 0.00002 61 5 C 1S 0.01332 -0.00432 -0.00003 -0.00002 -0.01849 62 2S 0.37582 -0.16112 -0.00070 -0.00053 -0.60179 63 2PX -0.14346 -0.15811 -0.00018 -0.00002 -0.19193 64 2PY 0.10819 0.11237 0.00011 -0.00004 0.22944 65 2PZ 0.00019 -0.00019 0.11947 -0.13190 -0.00004 66 3S -2.60127 -0.15743 0.00154 0.00260 0.34433 67 3PX -0.43276 0.27990 0.00125 0.00063 1.79980 68 3PY 1.22327 0.61996 -0.00070 -0.00145 -0.06426 69 3PZ 0.00057 -0.00052 0.22529 -0.09741 -0.00012 70 4XX 0.25830 0.20680 0.00009 -0.00012 0.12650 71 4YY -0.30954 0.02389 0.00029 0.00025 0.29948 72 4ZZ -0.00422 -0.31541 -0.00037 -0.00005 -0.35635 73 4XY -0.23849 0.06792 0.00017 0.00001 0.22565 74 4XZ 0.00011 -0.00010 0.09594 0.01185 -0.00004 75 4YZ -0.00035 0.00019 -0.03926 -0.02698 -0.00004 76 6 O 1S 0.00152 -0.00168 0.00000 0.00000 0.01002 77 2S 0.39831 -0.07982 0.00000 -0.00020 0.35255 78 2PX -0.26151 0.06368 0.00015 0.00010 0.02158 79 2PY -0.18675 0.13290 0.00015 0.00020 -0.05823 80 2PZ 0.00007 0.00001 -0.06823 -0.05372 -0.00004 81 3S -0.55900 0.07063 -0.00048 0.00021 -1.38710 82 3PX 0.24321 0.06094 0.00004 -0.00008 0.14213 83 3PY 0.38090 -0.26107 -0.00026 -0.00055 0.32281 84 3PZ -0.00030 0.00006 0.15672 0.14137 0.00015 85 4XX 0.12939 -0.25284 -0.00001 -0.00008 0.28559 86 4YY -0.01125 -0.09768 -0.00014 -0.00006 0.05322 87 4ZZ 0.08984 0.27518 0.00006 0.00005 -0.24901 88 4XY -0.02391 0.33390 0.00024 0.00025 -0.16105 89 4XZ 0.00024 -0.00002 -0.19982 -0.26692 0.00010 90 4YZ 0.00030 -0.00014 -0.14034 -0.16763 0.00008 91 7 O 1S -0.00152 -0.00168 -0.00001 0.00000 -0.01002 92 2S -0.39832 -0.07980 -0.00013 0.00014 -0.35255 93 2PX -0.26151 -0.06366 0.00003 0.00007 0.02158 94 2PY 0.18676 0.13289 0.00002 -0.00011 0.05823 95 2PZ 0.00011 -0.00013 0.06823 -0.05372 -0.00004 96 3S 0.55901 0.07060 0.00068 -0.00012 1.38710 97 3PX 0.24321 -0.06095 0.00004 -0.00008 0.14213 98 3PY -0.38092 -0.26105 -0.00006 0.00034 -0.32281 99 3PZ -0.00029 0.00029 -0.15671 0.14137 0.00012 100 4XX -0.12941 -0.25283 -0.00022 -0.00002 -0.28559 101 4YY 0.01124 -0.09768 -0.00014 0.00002 -0.05322 102 4ZZ -0.08983 0.27519 0.00028 0.00005 0.24901 103 4XY -0.02393 -0.33390 -0.00027 0.00000 -0.16105 104 4XZ -0.00024 0.00027 -0.19981 0.26692 0.00008 105 4YZ 0.00046 -0.00033 0.14034 -0.16763 0.00000 106 8 H 1S 0.31900 -0.04802 -0.07780 -0.41239 -0.15444 107 2S 0.01775 0.00072 -0.05889 0.03304 -0.02374 108 9 H 1S 0.32062 -0.04909 0.07738 0.41178 -0.15424 109 2S 0.01825 0.00030 0.05880 -0.03312 -0.02371 110 10 H 1S -0.31915 -0.04879 -0.07740 0.41238 0.15442 111 2S -0.01793 0.00061 -0.05880 -0.03303 0.02368 112 11 H 1S -0.32047 -0.04828 0.07777 -0.41180 0.15426 113 2S -0.01807 0.00041 0.05888 0.03313 0.02377 91 92 93 94 95 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.22361 2.31057 2.34978 2.43925 2.45688 1 1 O 1S -0.00001 -0.00947 0.00001 0.00000 -0.00001 2 2S -0.00056 -0.64686 0.00075 0.00000 -0.00019 3 2PX -0.00010 0.00000 0.00005 -0.12325 0.00034 4 2PY 0.00009 0.10006 -0.00014 0.00000 -0.00002 5 2PZ 0.09520 -0.00003 0.00000 -0.00001 0.00000 6 3S 0.00132 1.57567 -0.00188 0.00000 0.00067 7 3PX 0.00045 0.00000 -0.00027 0.05325 -0.00256 8 3PY -0.00027 -0.29719 0.00055 0.00000 -0.00013 9 3PZ -0.46589 0.00023 0.00000 0.00010 0.00000 10 4XX 0.00012 0.16381 -0.00010 0.00000 0.00014 11 4YY -0.00016 -0.05642 -0.00002 0.00000 -0.00002 12 4ZZ -0.00010 -0.22751 0.00021 0.00000 -0.00016 13 4XY -0.00006 0.00000 0.00016 0.00101 0.00049 14 4XZ 0.00000 -0.00019 0.10017 -0.00151 0.77805 15 4YZ 0.53033 -0.00037 0.00000 -0.00011 0.00000 16 2 C 1S -0.00005 -0.05064 0.00002 -0.08027 -0.00011 17 2S -0.00035 -0.21134 0.00021 -0.45732 -0.00010 18 2PX 0.00020 0.07772 -0.00022 0.07073 -0.00026 19 2PY -0.00035 -0.35458 0.00030 -0.12544 0.00024 20 2PZ 0.08762 0.00005 0.13168 0.00011 -0.06538 21 3S 0.00109 1.12612 -0.00039 2.27910 0.00254 22 3PX 0.00014 0.24018 -0.00079 -1.03699 -0.00262 23 3PY -0.00136 -1.18692 0.00072 -1.36336 0.00059 24 3PZ 0.20257 -0.00015 -0.09723 0.00010 -0.08742 25 4XX 0.00014 -0.01196 -0.00005 0.18279 -0.00005 26 4YY -0.00007 0.25791 -0.00016 0.28526 0.00082 27 4ZZ -0.00016 -0.36841 0.00029 -0.56719 -0.00109 28 4XY 0.00009 0.00045 0.00002 0.13463 0.00056 29 4XZ -0.20406 0.00036 0.28001 -0.00041 0.26148 30 4YZ 0.57850 -0.00016 0.13426 0.00113 -0.55709 31 3 C 1S 0.00003 0.04342 -0.00001 0.10460 0.00023 32 2S 0.00048 0.30204 -0.00017 0.33891 -0.00026 33 2PX -0.00007 -0.10636 0.00009 0.19637 0.00077 34 2PY -0.00005 -0.15520 0.00005 -0.18544 -0.00043 35 2PZ 0.00453 0.00002 0.02409 -0.00002 -0.01351 36 3S -0.00191 -1.49988 0.00056 -3.91800 -0.00509 37 3PX -0.00023 -0.21556 0.00053 0.97456 0.00361 38 3PY -0.00083 -0.76871 0.00030 -1.28057 -0.00072 39 3PZ 0.00902 0.00037 0.54415 -0.00015 -0.03050 40 4XX 0.00010 0.02360 0.00017 -0.44291 -0.00191 41 4YY -0.00043 -0.46618 0.00029 -0.13336 0.00042 42 4ZZ 0.00032 0.47098 -0.00045 0.69903 0.00203 43 4XY -0.00017 -0.31038 0.00017 -0.14858 0.00017 44 4XZ 0.03519 0.00048 0.58355 0.00057 -0.17992 45 4YZ 0.25541 -0.00039 -0.40361 0.00057 -0.22698 46 4 C 1S 0.00002 0.04342 -0.00004 -0.10460 -0.00020 47 2S -0.00001 0.30204 -0.00023 -0.33891 0.00033 48 2PX 0.00004 0.10636 -0.00004 0.19637 0.00078 49 2PY -0.00008 -0.15520 0.00009 0.18544 0.00030 50 2PZ 0.00453 -0.00001 -0.02409 -0.00009 0.01351 51 3S -0.00005 -1.49987 0.00124 3.91800 0.00423 52 3PX 0.00006 0.21557 -0.00022 0.97455 0.00380 53 3PY -0.00016 -0.76871 0.00039 1.28057 0.00029 54 3PZ 0.00902 -0.00026 -0.54415 -0.00045 0.03049 55 4XX -0.00008 0.02360 0.00029 0.44291 0.00196 56 4YY -0.00011 -0.46618 0.00043 0.13336 -0.00072 57 4ZZ 0.00024 0.47098 -0.00074 -0.69903 -0.00173 58 4XY 0.00017 0.31038 0.00000 -0.14858 0.00035 59 4XZ -0.03519 0.00046 0.58355 0.00011 -0.17992 60 4YZ 0.25541 0.00024 0.40361 -0.00065 0.22698 61 5 C 1S -0.00001 -0.05064 0.00003 0.08027 0.00008 62 2S -0.00001 -0.21134 0.00013 0.45732 -0.00005 63 2PX 0.00000 -0.07772 0.00002 0.07073 -0.00027 64 2PY -0.00015 -0.35458 0.00020 0.12544 -0.00048 65 2PZ 0.08762 -0.00016 -0.13168 -0.00016 0.06538 66 3S 0.00029 1.12612 -0.00081 -2.27910 -0.00216 67 3PX -0.00029 -0.24019 0.00046 -1.03699 -0.00279 68 3PY -0.00019 -1.18693 0.00070 1.36336 -0.00140 69 3PZ 0.20257 -0.00006 0.09723 -0.00033 0.08742 70 4XX -0.00010 -0.01196 0.00004 -0.18279 -0.00006 71 4YY 0.00025 0.25791 -0.00030 -0.28526 -0.00050 72 4ZZ -0.00021 -0.36841 0.00033 0.56718 0.00079 73 4XY 0.00001 -0.00046 0.00003 0.13463 0.00035 74 4XZ 0.20406 0.00000 0.28001 -0.00055 0.26148 75 4YZ 0.57850 -0.00068 -0.13426 -0.00108 0.55709 76 6 O 1S 0.00000 -0.00249 -0.00001 0.00325 0.00000 77 2S -0.00008 0.03745 -0.00016 -0.27851 -0.00055 78 2PX 0.00011 0.03295 0.00002 0.16299 0.00029 79 2PY -0.00004 -0.08181 0.00005 0.00858 0.00013 80 2PZ 0.03106 -0.00001 -0.00068 0.00006 -0.00711 81 3S 0.00005 -0.12348 0.00058 0.58564 0.00122 82 3PX -0.00016 -0.12979 0.00002 -0.20440 -0.00013 83 3PY 0.00040 0.40374 -0.00034 0.17344 -0.00065 84 3PZ -0.13658 -0.00003 -0.11947 -0.00015 0.04792 85 4XX 0.00016 0.26934 -0.00036 0.04890 -0.00048 86 4YY -0.00029 -0.35876 0.00023 -0.17084 0.00025 87 4ZZ 0.00007 0.07715 0.00005 0.07453 0.00005 88 4XY -0.00021 -0.13709 0.00009 0.01589 0.00069 89 4XZ 0.31581 0.00018 0.33701 0.00025 -0.15343 90 4YZ -0.19857 0.00011 0.19214 -0.00047 0.18661 91 7 O 1S 0.00000 -0.00249 0.00000 -0.00325 -0.00001 92 2S 0.00011 0.03745 -0.00009 0.27851 0.00047 93 2PX 0.00002 -0.03295 0.00002 0.16299 0.00024 94 2PY -0.00006 -0.08181 0.00005 -0.00858 -0.00014 95 2PZ 0.03106 -0.00003 0.00068 -0.00002 0.00711 96 3S -0.00029 -0.12348 0.00038 -0.58564 -0.00097 97 3PX -0.00001 0.12979 -0.00002 -0.20440 0.00007 98 3PY 0.00016 0.40374 -0.00026 -0.17344 0.00080 99 3PZ -0.13658 0.00020 0.11947 0.00014 -0.04792 100 4XX 0.00011 0.26935 -0.00014 -0.04890 0.00064 101 4YY -0.00016 -0.35876 0.00014 0.17084 -0.00049 102 4ZZ 0.00007 0.07715 -0.00002 -0.07453 -0.00008 103 4XY 0.00000 0.13709 0.00002 0.01588 0.00066 104 4XZ -0.31580 0.00051 0.33701 0.00035 -0.15343 105 4YZ -0.19858 0.00005 -0.19214 0.00035 -0.18661 106 8 H 1S -0.06215 -0.10516 0.44261 -0.04543 0.00597 107 2S 0.04582 0.04841 -0.00177 0.00591 -0.02276 108 9 H 1S 0.06210 -0.10584 -0.44249 -0.04529 -0.00669 109 2S -0.04562 0.04843 0.00165 0.00582 0.02249 110 10 H 1S 0.06201 -0.10525 0.44261 0.04533 0.00664 111 2S -0.04574 0.04848 -0.00177 -0.00579 -0.02247 112 11 H 1S -0.06225 -0.10575 -0.44249 0.04539 -0.00602 113 2S 0.04569 0.04836 0.00165 -0.00593 0.02279 96 97 98 99 100 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.47433 2.62636 2.64456 2.65889 2.67266 1 1 O 1S 0.00000 -0.07588 -0.00015 0.00000 0.00006 2 2S 0.00000 -1.28481 -0.00240 -0.00001 0.00043 3 2PX 0.27772 0.00000 0.00019 -0.17253 0.00016 4 2PY 0.00000 0.05727 0.00008 0.00000 0.00006 5 2PZ 0.00000 0.00001 0.00000 0.00002 0.01581 6 3S 0.00000 4.11052 0.00781 0.00004 -0.00177 7 3PX -1.48528 -0.00001 -0.00139 1.85933 -0.00180 8 3PY 0.00000 -1.45704 -0.00277 -0.00001 0.00058 9 3PZ -0.00007 -0.00023 0.00000 -0.00018 -0.16469 10 4XX 0.00000 0.58256 0.00116 0.00001 -0.00038 11 4YY 0.00000 0.09000 0.00019 0.00000 0.00001 12 4ZZ 0.00000 -0.92841 -0.00179 -0.00001 0.00056 13 4XY 0.31637 0.00001 0.00049 -0.76244 0.00076 14 4XZ -0.00150 -0.00035 0.12099 -0.00018 0.00000 15 4YZ 0.00011 0.00033 0.00000 0.00033 0.41711 16 2 C 1S 0.03256 0.09434 0.00014 0.04374 -0.00006 17 2S 0.47678 -0.44180 -0.00067 -0.51171 0.00071 18 2PX -0.22411 0.49865 0.00068 0.46192 -0.00058 19 2PY 0.30201 -0.27896 -0.00038 -0.08390 0.00028 20 2PZ 0.00015 -0.00033 0.12597 -0.00008 -0.13272 21 3S -0.96187 -1.52283 -0.00223 -0.91477 0.00150 22 3PX -0.31464 1.07368 0.00162 0.16211 -0.00054 23 3PY 1.97081 -0.05328 0.00072 -1.04247 0.00119 24 3PZ 0.00044 -0.00068 0.30580 -0.00021 -0.07904 25 4XX -0.21975 -0.26100 -0.00049 0.22923 0.00004 26 4YY 0.07157 -0.01914 -0.00003 -0.40808 0.00041 27 4ZZ 0.11289 0.68801 0.00121 0.34337 -0.00071 28 4XY 0.05017 0.17688 0.00034 0.25479 -0.00043 29 4XZ -0.00069 -0.00132 0.60014 -0.00027 -0.72206 30 4YZ 0.00134 -0.00064 0.21741 -0.00015 -0.20487 31 3 C 1S 0.00355 -0.01736 -0.00005 0.02460 -0.00001 32 2S -0.45084 0.01896 -0.00001 0.18422 -0.00033 33 2PX 0.19310 0.02426 -0.00001 0.17773 -0.00014 34 2PY 0.01134 0.09486 0.00017 0.09645 -0.00013 35 2PZ 0.00001 -0.00003 0.02552 -0.00004 0.00003 36 3S 1.53806 0.45965 0.00137 -1.26558 0.00121 37 3PX 0.91333 -0.14260 -0.00035 0.42191 -0.00022 38 3PY 1.02451 0.32154 0.00079 -0.13700 0.00007 39 3PZ -0.00031 0.00073 -0.44886 0.00004 0.02039 40 4XX -0.53342 -0.07514 0.00002 -0.44406 0.00037 41 4YY 0.41479 0.10989 0.00004 0.43897 -0.00031 42 4ZZ 0.24275 -0.08560 -0.00017 -0.00904 0.00006 43 4XY 0.23453 -0.01278 0.00013 0.35287 -0.00025 44 4XZ 0.00045 0.00062 -0.28993 0.00009 0.05269 45 4YZ 0.00058 -0.00084 0.36154 -0.00009 -0.16566 46 4 C 1S -0.00355 -0.01736 -0.00001 -0.02460 0.00002 47 2S 0.45084 0.01896 0.00009 -0.18422 0.00021 48 2PX 0.19310 -0.02426 -0.00015 0.17772 -0.00011 49 2PY -0.01134 0.09486 0.00023 -0.09645 0.00005 50 2PZ -0.00008 0.00004 -0.02552 -0.00002 0.00003 51 3S -1.53806 0.45964 0.00028 1.26559 -0.00142 52 3PX 0.91333 0.14259 0.00052 0.42191 -0.00027 53 3PY -1.02450 0.32154 0.00056 0.13701 -0.00021 54 3PZ 0.00013 -0.00082 0.44886 -0.00013 0.02040 55 4XX 0.53342 -0.07515 -0.00045 0.44405 -0.00037 56 4YY -0.41479 0.10990 0.00029 -0.43897 0.00033 57 4ZZ -0.24275 -0.08560 0.00008 0.00904 0.00002 58 4XY 0.23453 0.01277 -0.00005 0.35287 -0.00019 59 4XZ 0.00010 0.00056 -0.28993 -0.00022 -0.05269 60 4YZ -0.00036 0.00057 -0.36154 -0.00025 -0.16567 61 5 C 1S -0.03256 0.09435 0.00021 -0.04374 0.00001 62 2S -0.47678 -0.44180 -0.00110 0.51170 -0.00022 63 2PX -0.22412 -0.49865 -0.00119 0.46191 -0.00026 64 2PY -0.30201 -0.27896 -0.00067 0.08390 0.00003 65 2PZ -0.00005 0.00017 -0.12597 -0.00016 -0.13272 66 3S 0.96186 -1.52286 -0.00341 0.91474 -0.00004 67 3PX -0.31464 -1.07368 -0.00271 0.16208 0.00006 68 3PY -1.97081 -0.05329 -0.00091 1.04247 -0.00102 69 3PZ 0.00003 0.00043 -0.30580 -0.00016 -0.07905 70 4XX 0.21975 -0.26100 -0.00051 -0.22924 0.00028 71 4YY -0.07157 -0.01914 -0.00019 0.40808 -0.00034 72 4ZZ -0.11288 0.68802 0.00155 -0.34336 0.00009 73 4XY 0.05017 -0.17688 -0.00040 0.25479 0.00015 74 4XZ -0.00067 -0.00089 0.60014 0.00084 0.72206 75 4YZ -0.00093 0.00032 -0.21741 -0.00045 -0.20487 76 6 O 1S -0.00122 -0.02493 -0.00005 -0.00211 0.00001 77 2S 0.08769 0.28215 0.00035 -0.21573 0.00030 78 2PX -0.05913 -0.11453 -0.00008 0.12178 -0.00019 79 2PY 0.04639 -0.07194 -0.00002 0.02423 -0.00005 80 2PZ 0.00001 -0.00003 -0.00866 0.00005 0.03926 81 3S -0.18010 -0.34715 -0.00065 0.56416 -0.00073 82 3PX 0.25407 0.09109 0.00027 -0.26053 0.00033 83 3PY -0.54212 0.18915 0.00007 0.22803 -0.00024 84 3PZ -0.00013 0.00082 -0.33206 0.00009 0.26540 85 4XX -0.35074 -0.07085 -0.00043 0.07966 0.00015 86 4YY 0.38514 -0.00877 0.00005 -0.14304 0.00020 87 4ZZ -0.02863 -0.07907 0.00000 -0.00591 -0.00015 88 4XY 0.33453 -0.08103 -0.00010 -0.18930 0.00023 89 4XZ 0.00028 -0.00125 0.57277 -0.00023 -0.57614 90 4YZ -0.00025 -0.00054 0.24584 -0.00023 -0.28701 91 7 O 1S 0.00122 -0.02493 -0.00005 0.00211 0.00002 92 2S -0.08769 0.28215 0.00058 0.21574 -0.00012 93 2PX -0.05913 0.11453 0.00020 0.12178 -0.00007 94 2PY -0.04639 -0.07194 -0.00016 -0.02423 0.00001 95 2PZ -0.00001 0.00000 0.00866 0.00004 0.03926 96 3S 0.18010 -0.34714 -0.00073 -0.56417 0.00021 97 3PX 0.25406 -0.09108 -0.00009 -0.26053 0.00012 98 3PY 0.54212 0.18916 0.00063 -0.22802 0.00033 99 3PZ -0.00005 -0.00049 0.33206 0.00037 0.26540 100 4XX 0.35074 -0.07085 -0.00008 -0.07966 0.00015 101 4YY -0.38514 -0.00877 -0.00016 0.14304 -0.00022 102 4ZZ 0.02863 -0.07907 -0.00011 0.00591 0.00018 103 4XY 0.33453 0.08103 0.00029 -0.18930 0.00034 104 4XZ 0.00002 -0.00082 0.57277 0.00079 0.57615 105 4YZ 0.00045 0.00035 -0.24584 -0.00033 -0.28701 106 8 H 1S -0.12951 -0.00542 -0.27784 0.10135 0.06883 107 2S -0.07393 0.03932 -0.02282 -0.02227 -0.02374 108 9 H 1S -0.12921 -0.00658 0.27788 0.10130 -0.06904 109 2S -0.07404 0.03942 0.02295 -0.02233 0.02365 110 10 H 1S 0.12935 -0.00551 -0.27783 -0.10141 -0.06883 111 2S 0.07394 0.03942 -0.02278 0.02233 0.02371 112 11 H 1S 0.12937 -0.00649 0.27789 -0.10123 0.06904 113 2S 0.07402 0.03932 0.02300 0.02226 -0.02368 101 102 103 104 105 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.73320 2.76988 2.95809 2.96632 3.11860 1 1 O 1S 0.00000 -0.07749 0.00610 0.00000 0.00947 2 2S 0.00000 0.01891 -0.14526 0.00000 0.04336 3 2PX -0.11990 0.00000 0.00000 -0.02746 0.00000 4 2PY 0.00000 -0.18603 0.05649 0.00000 0.03216 5 2PZ 0.00003 -0.00003 0.00001 0.00000 -0.00001 6 3S 0.00000 0.78502 0.30584 0.00000 -0.30012 7 3PX 0.71067 0.00000 0.00000 0.01518 0.00000 8 3PY 0.00000 0.01407 0.14925 0.00000 -0.47352 9 3PZ -0.00017 -0.00006 0.00002 -0.00001 -0.00002 10 4XX 0.00000 0.47557 0.10835 0.00000 -0.56622 11 4YY 0.00000 -0.43439 -0.17136 0.00000 0.72327 12 4ZZ 0.00000 -0.35642 0.03135 0.00000 -0.01262 13 4XY -0.47001 0.00000 0.00000 0.13937 0.00000 14 4XZ 0.00012 -0.00016 0.00003 0.00001 -0.00004 15 4YZ 0.00016 0.00014 -0.00005 -0.00002 0.00012 16 2 C 1S 0.06694 -0.04400 -0.01215 0.03213 0.00750 17 2S 0.26077 -0.34195 -0.97265 1.05073 -0.49496 18 2PX 0.18200 -0.14259 -0.68756 0.82784 -0.43335 19 2PY -0.11698 -0.21273 -0.31958 0.38688 -0.13043 20 2PZ 0.00003 -0.00013 -0.00018 0.00022 -0.00006 21 3S -0.85987 -0.32734 -1.20466 1.44326 -0.65134 22 3PX 1.34177 -0.48048 -0.56778 0.80942 -0.05152 23 3PY 0.25477 -0.51756 -0.44662 -0.01593 0.62966 24 3PZ 0.00016 -0.00020 -0.00026 0.00014 0.00003 25 4XX -0.36730 -0.19028 0.02756 0.41286 -0.74185 26 4YY 0.15809 0.04745 -0.24313 -0.09811 0.75281 27 4ZZ 0.29700 -0.02632 0.32960 -0.29730 0.19601 28 4XY -0.31199 0.70875 -0.48468 0.34418 -0.20249 29 4XZ 0.00017 -0.00031 -0.00013 0.00017 -0.00009 30 4YZ -0.00001 -0.00004 -0.00015 0.00006 0.00014 31 3 C 1S 0.00453 0.02337 -0.02825 0.02573 0.01995 32 2S -0.14115 0.04596 0.17884 0.08220 -0.26624 33 2PX 0.06968 0.03628 0.01812 -0.01652 -0.00823 34 2PY 0.06238 -0.09528 0.09534 -0.01370 -0.08842 35 2PZ -0.00001 -0.00003 -0.00002 0.00001 0.00002 36 3S 0.81492 -0.48302 -0.06892 -0.59843 0.52726 37 3PX -0.28491 0.03317 0.03730 -0.03583 0.05988 38 3PY 0.40462 -0.28537 0.06507 -0.41235 0.21346 39 3PZ -0.00010 0.00020 0.00017 -0.00006 -0.00007 40 4XX -0.33729 0.17008 -0.13728 0.08550 0.07546 41 4YY 0.24317 -0.30499 0.15640 -0.09430 -0.02213 42 4ZZ 0.15607 0.13179 -0.17615 0.09437 0.12954 43 4XY -0.50353 0.11200 0.09732 0.07729 -0.14534 44 4XZ 0.00004 0.00006 -0.00002 0.00000 0.00001 45 4YZ 0.00007 0.00000 -0.00003 -0.00002 0.00001 46 4 C 1S -0.00453 0.02337 -0.02825 -0.02573 0.01995 47 2S 0.14115 0.04596 0.17884 -0.08219 -0.26624 48 2PX 0.06969 -0.03628 -0.01812 -0.01652 0.00823 49 2PY -0.06238 -0.09529 0.09534 0.01371 -0.08842 50 2PZ -0.00001 0.00002 -0.00002 0.00001 0.00002 51 3S -0.81492 -0.48303 -0.06894 0.59843 0.52726 52 3PX -0.28491 -0.03317 -0.03730 -0.03584 -0.05988 53 3PY -0.40462 -0.28537 0.06506 0.41236 0.21347 54 3PZ 0.00017 -0.00008 -0.00009 -0.00009 -0.00002 55 4XX 0.33728 0.17008 -0.13728 -0.08551 0.07546 56 4YY -0.24317 -0.30499 0.15639 0.09431 -0.02213 57 4ZZ -0.15608 0.13179 -0.17614 -0.09438 0.12954 58 4XY -0.50353 -0.11200 -0.09732 0.07728 0.14534 59 4XZ -0.00013 0.00005 -0.00001 0.00001 -0.00002 60 4YZ -0.00002 -0.00002 -0.00004 -0.00004 0.00005 61 5 C 1S -0.06694 -0.04400 -0.01214 -0.03213 0.00750 62 2S -0.26077 -0.34196 -0.97260 -1.05077 -0.49496 63 2PX 0.18200 0.14259 0.68752 0.82787 0.43335 64 2PY 0.11698 -0.21273 -0.31956 -0.38689 -0.13043 65 2PZ -0.00003 -0.00003 0.00003 0.00006 0.00003 66 3S 0.85987 -0.32733 -1.20461 -1.44331 -0.65134 67 3PX 1.34176 0.48049 0.56775 0.80944 0.05152 68 3PY -0.25477 -0.51756 -0.44662 0.01592 0.62966 69 3PZ -0.00001 0.00008 0.00009 -0.00004 -0.00005 70 4XX 0.36730 -0.19028 0.02757 -0.41286 -0.74185 71 4YY -0.15809 0.04745 -0.24314 0.09810 0.75281 72 4ZZ -0.29700 -0.02632 0.32959 0.29731 0.19601 73 4XY -0.31199 -0.70875 0.48467 0.34420 0.20249 74 4XZ 0.00039 0.00014 -0.00005 -0.00008 0.00000 75 4YZ 0.00003 -0.00018 0.00005 0.00002 0.00001 76 6 O 1S -0.00986 -0.01250 -0.00771 0.00556 -0.00462 77 2S 0.62931 -0.52978 -0.56163 0.56599 0.07473 78 2PX -0.22917 0.16513 -0.15798 0.23224 -0.25415 79 2PY -0.12009 0.04347 -0.04552 0.08972 -0.13786 80 2PZ -0.00009 0.00006 -0.00004 0.00005 -0.00009 81 3S -1.25271 1.31548 2.00928 -2.18262 0.36568 82 3PX 0.38681 -0.52994 -1.15173 1.17751 -0.23309 83 3PY 0.30638 -0.34492 -0.31866 0.62274 -0.45232 84 3PZ 0.00005 -0.00001 -0.00022 0.00032 -0.00012 85 4XX -0.02857 -0.03222 0.94962 -0.87386 0.14977 86 4YY -0.07907 0.15916 -0.31645 0.11122 0.19101 87 4ZZ 0.09249 -0.22267 -0.34777 0.37150 -0.12640 88 4XY -0.12056 0.41907 0.33945 -0.67460 0.59612 89 4XZ 0.00018 -0.00020 0.00030 -0.00037 0.00022 90 4YZ 0.00006 -0.00001 0.00005 -0.00018 0.00020 91 7 O 1S 0.00986 -0.01249 -0.00771 -0.00556 -0.00462 92 2S -0.62931 -0.52979 -0.56161 -0.56601 0.07474 93 2PX -0.22917 -0.16513 0.15797 0.23225 0.25415 94 2PY 0.12009 0.04347 -0.04552 -0.08973 -0.13786 95 2PZ 0.00000 0.00001 0.00001 0.00000 0.00001 96 3S 1.25270 1.31549 2.00919 2.18270 0.36568 97 3PX 0.38681 0.52995 1.15168 1.17756 0.23309 98 3PY -0.30637 -0.34493 -0.31864 -0.62276 -0.45232 99 3PZ 0.00015 0.00006 0.00002 0.00009 0.00004 100 4XX 0.02857 -0.03222 0.94958 0.87390 0.14977 101 4YY 0.07907 0.15916 -0.31645 -0.11123 0.19101 102 4ZZ -0.09249 -0.22267 -0.34775 -0.37151 -0.12640 103 4XY -0.12056 -0.41907 -0.33942 -0.67462 -0.59612 104 4XZ 0.00023 0.00015 0.00004 0.00007 0.00005 105 4YZ -0.00015 -0.00007 -0.00001 -0.00003 -0.00005 106 8 H 1S -0.12041 0.00349 0.04353 0.02289 -0.05242 107 2S 0.07236 -0.00051 0.02856 -0.04730 0.01853 108 9 H 1S -0.12037 0.00347 0.04348 0.02289 -0.05241 109 2S 0.07244 -0.00070 0.02846 -0.04724 0.01859 110 10 H 1S 0.12030 0.00347 0.04352 -0.02288 -0.05241 111 2S -0.07239 -0.00054 0.02852 0.04729 0.01856 112 11 H 1S 0.12048 0.00349 0.04350 -0.02290 -0.05243 113 2S -0.07241 -0.00068 0.02849 0.04725 0.01856 106 107 108 109 110 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 3.19266 3.97346 3.99838 4.10677 4.13218 1 1 O 1S 0.00000 -0.31611 0.00000 -0.01636 -0.51609 2 2S 0.00000 -0.13654 0.00000 -0.12651 -0.80598 3 2PX 0.08638 0.00000 0.02104 0.00000 0.00000 4 2PY 0.00000 0.09579 0.00000 -0.04333 0.25171 5 2PZ -0.00002 0.00001 0.00001 0.00000 0.00004 6 3S 0.00000 3.46182 0.00002 0.52478 7.15291 7 3PX 1.32337 0.00000 0.63323 0.00000 0.00000 8 3PY 0.00000 -0.08110 0.00000 -0.34138 -1.49343 9 3PZ -0.00007 0.00001 -0.00012 -0.00006 -0.00022 10 4XX 0.00000 -1.06829 -0.00001 0.11350 -1.55683 11 4YY 0.00000 -1.17407 -0.00001 0.10839 -1.52070 12 4ZZ 0.00000 -0.99684 -0.00001 -0.11261 -1.90656 13 4XY -1.02250 0.00000 -0.32781 0.00000 0.00000 14 4XZ -0.00014 0.00001 -0.00005 -0.00002 -0.00003 15 4YZ 0.00008 -0.00004 0.00007 0.00006 0.00006 16 2 C 1S 0.00686 0.02172 -0.20462 -0.16766 -0.01239 17 2S -0.21701 -0.45642 1.58575 1.09741 0.22887 18 2PX 0.29467 -0.05559 -0.00142 -0.05281 0.09604 19 2PY -0.25332 0.04198 -0.09802 -0.14506 -0.03743 20 2PZ -0.00005 0.00002 -0.00004 -0.00005 -0.00002 21 3S -0.60596 -2.12527 1.39828 -0.26584 -0.14451 22 3PX 0.44026 -0.82144 1.44900 0.24256 2.19691 23 3PY -0.29324 -1.12192 -0.02683 0.16977 -0.19040 24 3PZ -0.00012 -0.00053 0.00022 -0.00002 0.00018 25 4XX -0.55955 0.29793 -1.13197 -0.96859 -0.16826 26 4YY 0.43512 0.24275 -0.90825 -0.53412 -0.08824 27 4ZZ 0.09060 0.21522 -0.82524 -0.58696 -0.03585 28 4XY 0.71715 -0.11929 0.01043 0.00297 -0.16567 29 4XZ 0.00008 -0.00005 -0.00001 -0.00002 0.00002 30 4YZ 0.00005 0.00000 -0.00004 -0.00002 -0.00005 31 3 C 1S 0.00356 -0.03636 -0.08698 -0.30404 0.03356 32 2S -0.24672 0.44064 0.53136 1.65867 -0.17468 33 2PX -0.11242 0.00811 0.02562 -0.01979 0.01650 34 2PY -0.14495 -0.01620 0.08556 0.02037 0.07062 35 2PZ 0.00001 -0.00004 0.00002 0.00001 0.00005 36 3S 0.71856 -0.39041 0.54143 1.36390 -0.09550 37 3PX -0.58186 0.02667 -0.41252 0.07673 -0.45893 38 3PY -0.13795 -0.16693 -0.26074 0.11856 0.21506 39 3PZ 0.00019 0.00043 -0.00010 -0.00007 -0.00049 40 4XX 0.40513 -0.17625 -0.42645 -1.02603 0.06370 41 4YY -0.33578 -0.23958 -0.20177 -1.06713 0.21125 42 4ZZ 0.06379 -0.14138 -0.35652 -1.19562 0.12909 43 4XY -0.04124 0.05266 -0.03418 0.00685 -0.10780 44 4XZ -0.00008 0.00000 0.00001 -0.00004 0.00001 45 4YZ 0.00004 0.00001 -0.00003 0.00000 0.00000 46 4 C 1S -0.00356 -0.03636 0.08698 -0.30404 0.03357 47 2S 0.24672 0.44065 -0.53135 1.65867 -0.17469 48 2PX -0.11242 -0.00811 0.02562 0.01979 -0.01650 49 2PY 0.14495 -0.01619 -0.08557 0.02037 0.07062 50 2PZ -0.00001 0.00002 0.00003 -0.00001 -0.00001 51 3S -0.71856 -0.39040 -0.54144 1.36390 -0.09550 52 3PX -0.58186 -0.02666 -0.41252 -0.07673 0.45893 53 3PY 0.13795 -0.16693 0.26074 0.11856 0.21506 54 3PZ 0.00007 -0.00022 -0.00006 0.00004 0.00031 55 4XX -0.40513 -0.17625 0.42644 -1.02603 0.06371 56 4YY 0.33578 -0.23959 0.20177 -1.06713 0.21125 57 4ZZ -0.06379 -0.14139 0.35652 -1.19562 0.12909 58 4XY -0.04124 -0.05266 -0.03418 -0.00685 0.10780 59 4XZ 0.00008 -0.00003 0.00001 -0.00004 -0.00004 60 4YZ -0.00007 0.00002 0.00001 -0.00003 -0.00004 61 5 C 1S -0.00686 0.02172 0.20462 -0.16766 -0.01239 62 2S 0.21700 -0.45640 -1.58576 1.09740 0.22886 63 2PX 0.29467 0.05558 -0.00142 0.05281 -0.09604 64 2PY 0.25332 0.04198 0.09802 -0.14506 -0.03743 65 2PZ 0.00000 0.00000 0.00002 0.00001 0.00002 66 3S 0.60595 -2.12524 -1.39832 -0.26584 -0.14451 67 3PX 0.44026 0.82142 1.44902 -0.24256 -2.19691 68 3PY 0.29324 -1.12192 0.02681 0.16977 -0.19039 69 3PZ 0.00000 0.00017 -0.00001 0.00000 -0.00025 70 4XX 0.55955 0.29791 1.13198 -0.96859 -0.16826 71 4YY -0.43512 0.24274 0.90825 -0.53412 -0.08824 72 4ZZ -0.09060 0.21521 0.82525 -0.58696 -0.03584 73 4XY 0.71715 0.11929 0.01043 -0.00297 0.16567 74 4XZ 0.00003 0.00001 0.00005 0.00001 0.00000 75 4YZ 0.00004 -0.00001 0.00000 -0.00001 0.00005 76 6 O 1S -0.00493 -0.31948 0.27574 0.02416 0.24500 77 2S -0.01000 -0.30966 0.37040 0.09305 0.41554 78 2PX 0.04899 0.14216 -0.24014 -0.13463 -0.17131 79 2PY -0.03387 0.04585 -0.13256 -0.08572 -0.10664 80 2PZ 0.00000 0.00002 -0.00007 -0.00004 -0.00006 81 3S 0.01179 4.24218 -3.63490 -0.22544 -3.54543 82 3PX 0.05094 -0.97486 0.60178 -0.09192 0.61436 83 3PY -0.16055 -0.22540 0.41945 -0.04140 0.59255 84 3PZ 0.00002 -0.00012 0.00017 0.00000 0.00024 85 4XX -0.33210 -0.88980 0.90540 0.17255 0.76418 86 4YY 0.28027 -1.14194 0.92489 0.10738 0.73580 87 4ZZ -0.00890 -1.05683 0.93975 0.07514 0.88937 88 4XY 0.32136 0.06485 -0.03256 0.10671 -0.09644 89 4XZ -0.00003 0.00002 0.00000 0.00004 -0.00001 90 4YZ 0.00011 -0.00004 -0.00001 0.00004 -0.00007 91 7 O 1S 0.00493 -0.31947 -0.27575 0.02416 0.24500 92 2S 0.01000 -0.30965 -0.37040 0.09305 0.41554 93 2PX 0.04899 -0.14216 -0.24014 0.13463 0.17131 94 2PY 0.03387 0.04584 0.13256 -0.08572 -0.10664 95 2PZ 0.00000 0.00000 -0.00002 0.00001 -0.00001 96 3S -0.01179 4.24212 3.63499 -0.22544 -3.54542 97 3PX 0.05094 0.97485 0.60179 0.09192 -0.61436 98 3PY 0.16055 -0.22539 -0.41946 -0.04140 0.59254 99 3PZ 0.00000 0.00000 0.00007 -0.00001 0.00004 100 4XX 0.33210 -0.88979 -0.90542 0.17255 0.76418 101 4YY -0.28027 -1.14193 -0.92491 0.10738 0.73580 102 4ZZ 0.00890 -1.05681 -0.93977 0.07514 0.88937 103 4XY 0.32136 -0.06485 -0.03256 -0.10671 0.09644 104 4XZ 0.00002 0.00000 0.00002 0.00001 0.00001 105 4YZ 0.00003 0.00000 -0.00001 0.00000 0.00000 106 8 H 1S -0.03949 0.02613 0.04079 0.10529 -0.00433 107 2S 0.00013 0.02544 -0.16195 -0.32803 0.09782 108 9 H 1S -0.03948 0.02608 0.04077 0.10529 -0.00423 109 2S 0.00004 0.02510 -0.16176 -0.32795 0.09827 110 10 H 1S 0.03949 0.02611 -0.04078 0.10528 -0.00436 111 2S -0.00009 0.02538 0.16191 -0.32801 0.09797 112 11 H 1S 0.03948 0.02610 -0.04078 0.10529 -0.00420 113 2S -0.00007 0.02516 0.16180 -0.32797 0.09813 111 112 113 (A)--V (A)--V (A)--V EIGENVALUES -- 4.41741 4.43355 4.79289 1 1 O 1S 0.00000 -0.04976 0.00000 2 2S 0.00000 -0.30808 0.00000 3 2PX 0.04145 0.00000 0.01603 4 2PY 0.00000 -0.04825 0.00000 5 2PZ -0.00003 0.00000 0.00002 6 3S 0.00000 1.06244 0.00000 7 3PX 0.03164 0.00000 -0.76691 8 3PY 0.00000 -0.25943 0.00000 9 3PZ 0.00011 -0.00007 -0.00012 10 4XX 0.00000 0.21116 0.00000 11 4YY 0.00000 0.00214 0.00000 12 4ZZ 0.00000 -0.30570 0.00000 13 4XY -0.07556 0.00000 0.23900 14 4XZ 0.00000 -0.00004 0.00006 15 4YZ -0.00004 0.00003 0.00003 16 2 C 1S -0.09907 -0.28981 0.32920 17 2S -0.00617 1.54050 -0.79314 18 2PX 0.00680 -0.10650 0.02563 19 2PY -0.05222 -0.11321 0.10703 20 2PZ -0.00003 -0.00010 0.00008 21 3S -1.39073 -0.27508 -0.10881 22 3PX -1.89151 -0.60744 3.07859 23 3PY -0.34415 -0.87815 2.16628 24 3PZ -0.00031 -0.00024 0.00050 25 4XX -0.25309 -1.40377 1.14825 26 4YY -0.09594 -1.28834 1.15987 27 4ZZ -0.26362 -0.91311 0.94017 28 4XY 0.08128 -0.13764 0.07490 29 4XZ -0.00005 -0.00005 0.00004 30 4YZ -0.00002 -0.00006 0.00006 31 3 C 1S -0.32580 0.18448 -0.17504 32 2S 1.57827 -0.93337 0.74596 33 2PX 0.09110 0.03652 -0.00223 34 2PY -0.08341 0.11479 -0.00939 35 2PZ -0.00004 -0.00003 0.00003 36 3S 2.10696 -1.35130 3.71902 37 3PX 0.17660 -0.05901 -0.72834 38 3PY 0.21144 -0.24857 0.65654 39 3PZ 0.00018 0.00027 -0.00021 40 4XX -1.35306 0.59526 -0.70623 41 4YY -1.15173 0.88086 -0.77177 42 4ZZ -1.17712 0.68466 -0.53155 43 4XY 0.03994 0.10667 -0.10300 44 4XZ 0.00005 0.00001 0.00000 45 4YZ 0.00003 -0.00001 0.00000 46 4 C 1S 0.32580 0.18447 0.17504 47 2S -1.57829 -0.93335 -0.74596 48 2PX 0.09110 -0.03652 -0.00223 49 2PY 0.08342 0.11479 0.00939 50 2PZ -0.00003 0.00001 -0.00001 51 3S -2.10698 -1.35128 -3.71903 52 3PX 0.17660 0.05901 -0.72834 53 3PY -0.21144 -0.24856 -0.65654 54 3PZ -0.00008 -0.00020 0.00035 55 4XX 1.35307 0.59524 0.70623 56 4YY 1.15175 0.88085 0.77177 57 4ZZ 1.17713 0.68465 0.53155 58 4XY 0.03994 -0.10667 -0.10300 59 4XZ -0.00006 0.00003 0.00001 60 4YZ 0.00002 -0.00002 -0.00003 61 5 C 1S 0.09907 -0.28981 -0.32920 62 2S 0.00619 1.54050 0.79314 63 2PX 0.00680 0.10650 0.02563 64 2PY 0.05222 -0.11321 -0.10703 65 2PZ -0.00003 0.00000 0.00003 66 3S 1.39073 -0.27510 0.10881 67 3PX -1.89150 0.60746 3.07859 68 3PY 0.34415 -0.87816 -2.16629 69 3PZ 0.00007 0.00017 0.00004 70 4XX 0.25308 -1.40377 -1.14825 71 4YY 0.09592 -1.28834 -1.15988 72 4ZZ 0.26361 -0.91312 -0.94017 73 4XY 0.08128 0.13764 0.07490 74 4XZ 0.00001 -0.00003 -0.00001 75 4YZ 0.00000 0.00002 0.00004 76 6 O 1S -0.23202 -0.12360 0.29806 77 2S -0.43523 -0.20641 0.68216 78 2PX 0.07685 -0.13176 0.02150 79 2PY 0.03369 -0.07267 0.01757 80 2PZ 0.00005 -0.00003 -0.00003 81 3S 3.91328 2.26150 -5.73254 82 3PX -0.84430 -0.85151 1.50124 83 3PY -0.50441 -0.20730 0.49381 84 3PZ -0.00028 -0.00019 0.00049 85 4XX -0.66057 -0.03699 0.58379 86 4YY -0.74233 -0.41347 0.98148 87 4ZZ -0.75910 -0.50451 1.04347 88 4XY 0.14143 0.15228 -0.18183 89 4XZ 0.00002 0.00014 -0.00017 90 4YZ 0.00004 0.00004 -0.00004 91 7 O 1S 0.23202 -0.12361 -0.29806 92 2S 0.43523 -0.20641 -0.68216 93 2PX 0.07685 0.13176 0.02150 94 2PY -0.03370 -0.07267 -0.01757 95 2PZ 0.00002 0.00002 -0.00002 96 3S -3.91325 2.26155 5.73256 97 3PX -0.84429 0.85152 1.50124 98 3PY 0.50441 -0.20730 -0.49381 99 3PZ -0.00011 0.00000 0.00014 100 4XX 0.66057 -0.03699 -0.58379 101 4YY 0.74233 -0.41348 -0.98148 102 4ZZ 0.75910 -0.50451 -1.04347 103 4XY 0.14143 -0.15228 -0.18183 104 4XZ -0.00002 0.00001 0.00004 105 4YZ 0.00000 -0.00001 -0.00002 106 8 H 1S 0.01363 -0.01602 -0.08146 107 2S -0.34962 0.19484 -0.19497 108 9 H 1S 0.01363 -0.01606 -0.08138 109 2S -0.34980 0.19465 -0.19477 110 10 H 1S -0.01361 -0.01601 0.08141 111 2S 0.34972 0.19482 0.19484 112 11 H 1S -0.01366 -0.01606 0.08143 113 2S 0.34971 0.19466 0.19490 DENSITY MATRIX. 1 2 3 4 5 1 1 O 1S 2.07695 2 2S -0.18222 0.51372 3 2PX 0.00000 0.00000 0.57049 4 2PY -0.03862 0.08162 0.00000 0.72541 5 2PZ -0.00001 0.00001 0.00002 -0.00002 0.73526 6 3S -0.25807 0.62674 0.00000 0.18237 0.00007 7 3PX 0.00000 0.00000 0.30738 0.00000 0.00001 8 3PY -0.01796 0.03863 0.00000 0.45032 -0.00003 9 3PZ 0.00000 0.00001 0.00002 -0.00002 0.51016 10 4XX -0.01819 0.00331 0.00000 0.00791 0.00000 11 4YY -0.01124 -0.01267 0.00000 -0.03937 0.00000 12 4ZZ -0.01258 -0.00880 0.00000 0.01139 -0.00001 13 4XY 0.00000 0.00000 -0.02719 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 -0.03963 16 2 C 1S 0.00664 -0.01074 -0.05598 0.04496 0.00001 17 2S -0.00611 0.00856 0.11735 -0.09672 -0.00002 18 2PX 0.02540 -0.05821 -0.21476 0.17866 0.00003 19 2PY -0.01996 0.05157 0.18177 -0.11103 -0.00005 20 2PZ 0.00000 0.00001 0.00003 -0.00004 0.12479 21 3S 0.01587 -0.04469 0.08078 -0.03684 0.00002 22 3PX -0.02228 0.05285 -0.01193 0.07561 0.00008 23 3PY 0.00077 -0.00624 -0.01045 0.08123 0.00000 24 3PZ 0.00000 0.00000 0.00001 0.00000 0.06675 25 4XX -0.00445 0.00994 0.00589 -0.03045 0.00000 26 4YY 0.00025 0.00046 -0.00065 0.02588 0.00000 27 4ZZ 0.00243 -0.00499 -0.00962 0.00777 0.00001 28 4XY 0.00985 -0.02244 -0.03420 0.01062 0.00001 29 4XZ 0.00000 0.00000 -0.00001 0.00001 -0.03442 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.01286 31 3 C 1S -0.00262 0.00672 0.01277 -0.02645 0.00000 32 2S 0.00541 -0.01344 -0.02108 0.05347 0.00002 33 2PX 0.00005 0.00580 -0.01533 -0.01122 0.00000 34 2PY 0.01269 -0.03538 -0.06768 0.10468 0.00003 35 2PZ 0.00000 0.00000 0.00000 0.00001 -0.02775 36 3S 0.00042 -0.00600 -0.11862 0.16987 -0.00001 37 3PX 0.00244 -0.00478 0.00375 0.01675 0.00001 38 3PY 0.00281 -0.00933 -0.07238 0.10472 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.01160 40 4XX -0.00039 0.00065 0.00041 0.00295 0.00000 41 4YY -0.00067 0.00093 0.00219 -0.00459 0.00000 42 4ZZ -0.00047 0.00165 0.00189 -0.00134 0.00000 43 4XY -0.00030 0.00051 -0.00489 0.00352 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00218 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00611 46 4 C 1S -0.00262 0.00672 -0.01277 -0.02645 0.00000 47 2S 0.00541 -0.01344 0.02108 0.05347 -0.00001 48 2PX -0.00005 -0.00580 -0.01533 0.01122 -0.00001 49 2PY 0.01269 -0.03538 0.06768 0.10468 0.00000 50 2PZ 0.00000 0.00000 -0.00001 -0.00002 -0.02775 51 3S 0.00042 -0.00600 0.11862 0.16987 0.00003 52 3PX -0.00244 0.00478 0.00375 -0.01675 0.00003 53 3PY 0.00281 -0.00933 0.07238 0.10472 0.00004 54 3PZ 0.00000 0.00000 -0.00002 -0.00002 0.01160 55 4XX -0.00039 0.00065 -0.00041 0.00295 0.00000 56 4YY -0.00067 0.00093 -0.00219 -0.00459 0.00000 57 4ZZ -0.00047 0.00165 -0.00189 -0.00134 0.00000 58 4XY 0.00030 -0.00051 -0.00489 -0.00352 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00218 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00611 61 5 C 1S 0.00664 -0.01074 0.05598 0.04496 0.00000 62 2S -0.00611 0.00856 -0.11735 -0.09672 -0.00001 63 2PX -0.02540 0.05821 -0.21476 -0.17866 -0.00002 64 2PY -0.01996 0.05157 -0.18177 -0.11103 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00001 0.12479 66 3S 0.01587 -0.04469 -0.08078 -0.03684 -0.00005 67 3PX 0.02228 -0.05285 -0.01193 -0.07562 0.00000 68 3PY 0.00077 -0.00624 0.01045 0.08123 0.00001 69 3PZ 0.00000 0.00000 0.00001 -0.00001 0.06675 70 4XX -0.00445 0.00994 -0.00589 -0.03045 0.00000 71 4YY 0.00025 0.00046 0.00065 0.02588 0.00000 72 4ZZ 0.00243 -0.00499 0.00962 0.00777 0.00000 73 4XY -0.00985 0.02244 -0.03420 -0.01062 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.03442 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.01286 76 6 O 1S -0.00230 0.00512 0.01021 0.00598 0.00001 77 2S 0.00310 -0.00700 -0.02462 -0.00262 0.00000 78 2PX -0.02483 0.05389 0.09869 -0.01954 0.00002 79 2PY 0.02435 -0.04439 -0.08635 0.03827 0.00004 80 2PZ 0.00000 0.00000 0.00000 0.00002 -0.14123 81 3S 0.01256 -0.02547 -0.01945 -0.10262 -0.00010 82 3PX -0.01668 0.03504 0.06841 0.01489 0.00004 83 3PY 0.01539 -0.02689 -0.07366 0.03823 0.00005 84 3PZ 0.00000 0.00001 -0.00001 0.00003 -0.12379 85 4XX -0.00017 0.00017 -0.00005 0.00088 0.00000 86 4YY -0.00143 0.00250 0.00055 0.00895 0.00001 87 4ZZ -0.00081 0.00196 0.00037 0.00294 0.00001 88 4XY 0.00006 -0.00056 -0.00036 0.00137 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00272 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00326 91 7 O 1S -0.00230 0.00512 -0.01021 0.00598 0.00000 92 2S 0.00310 -0.00700 0.02462 -0.00262 0.00000 93 2PX 0.02483 -0.05389 0.09869 0.01954 0.00002 94 2PY 0.02435 -0.04439 0.08635 0.03827 0.00000 95 2PZ 0.00000 -0.00001 -0.00001 0.00000 -0.14123 96 3S 0.01256 -0.02547 0.01945 -0.10262 0.00002 97 3PX 0.01668 -0.03504 0.06841 -0.01489 0.00002 98 3PY 0.01539 -0.02689 0.07366 0.03823 0.00000 99 3PZ 0.00000 0.00000 -0.00001 0.00000 -0.12379 100 4XX -0.00017 0.00017 0.00005 0.00088 0.00000 101 4YY -0.00143 0.00250 -0.00055 0.00895 0.00000 102 4ZZ -0.00081 0.00196 -0.00037 0.00294 0.00000 103 4XY -0.00006 0.00056 -0.00036 -0.00137 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00272 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00326 106 8 H 1S -0.00107 0.00522 0.01230 -0.01592 0.02176 107 2S -0.00140 0.00593 0.02476 -0.03431 0.04636 108 9 H 1S -0.00107 0.00522 0.01230 -0.01592 -0.02176 109 2S -0.00141 0.00593 0.02476 -0.03429 -0.04638 110 10 H 1S -0.00107 0.00522 -0.01230 -0.01591 -0.02176 111 2S -0.00140 0.00593 -0.02475 -0.03429 -0.04635 112 11 H 1S -0.00108 0.00523 -0.01231 -0.01593 0.02176 113 2S -0.00141 0.00593 -0.02477 -0.03431 0.04638 6 7 8 9 10 6 3S 0.86195 7 3PX 0.00000 0.17404 8 3PY 0.07776 0.00000 0.28532 9 3PZ 0.00004 0.00001 -0.00002 0.35678 10 4XX -0.00033 0.00000 0.00582 0.00000 0.00106 11 4YY -0.02270 0.00000 -0.02321 0.00000 -0.00036 12 4ZZ -0.01003 0.00000 0.00739 -0.00001 0.00030 13 4XY 0.00000 -0.01418 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 -0.02715 0.00000 16 2 C 1S 0.00432 -0.03116 0.02517 0.00001 -0.00302 17 2S -0.03806 0.05643 -0.05021 -0.00001 0.00511 18 2PX -0.01306 -0.09667 0.09960 0.00002 0.00613 19 2PY 0.01627 0.09802 -0.06972 -0.00003 0.00728 20 2PZ 0.00000 0.00001 -0.00002 0.06814 0.00000 21 3S -0.09088 0.03766 -0.01324 0.00002 0.00283 22 3PX 0.09747 -0.00242 0.03927 0.00005 -0.00020 23 3PY -0.03183 -0.01519 0.05804 0.00000 0.00286 24 3PZ 0.00000 0.00000 0.00000 0.03724 0.00000 25 4XX 0.01653 0.00590 -0.02121 0.00000 -0.00065 26 4YY -0.00439 -0.00315 0.01821 0.00000 0.00036 27 4ZZ -0.00417 -0.00530 0.00470 0.00000 -0.00030 28 4XY -0.03302 -0.02045 0.00899 0.00001 0.00065 29 4XZ -0.00001 0.00000 0.00001 -0.02529 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00838 0.00000 31 3 C 1S 0.00918 0.01089 -0.01814 0.00000 -0.00003 32 2S -0.01686 -0.01640 0.03739 0.00001 0.00019 33 2PX -0.02039 -0.00822 -0.00221 0.00000 0.00133 34 2PY -0.06780 -0.05106 0.08264 0.00002 -0.00131 35 2PZ 0.00000 -0.00001 0.00000 -0.02119 0.00000 36 3S -0.01146 -0.09358 0.11444 0.00000 0.00128 37 3PX -0.02019 0.01006 0.01439 0.00001 0.00073 38 3PY -0.02676 -0.05122 0.07579 0.00000 0.00002 39 3PZ 0.00000 0.00000 0.00000 0.00853 0.00000 40 4XX 0.00307 0.00094 0.00132 0.00000 -0.00001 41 4YY -0.00071 0.00071 -0.00234 0.00000 -0.00004 42 4ZZ 0.00151 0.00137 -0.00115 0.00000 0.00019 43 4XY 0.00274 -0.00298 0.00166 0.00000 0.00011 44 4XZ 0.00000 0.00000 0.00000 -0.00167 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00378 0.00000 46 4 C 1S 0.00918 -0.01089 -0.01814 0.00000 -0.00003 47 2S -0.01686 0.01640 0.03739 -0.00001 0.00019 48 2PX 0.02039 -0.00822 0.00221 -0.00001 -0.00133 49 2PY -0.06780 0.05106 0.08264 0.00000 -0.00131 50 2PZ 0.00000 0.00000 -0.00001 -0.02119 0.00000 51 3S -0.01146 0.09358 0.11444 0.00002 0.00128 52 3PX 0.02019 0.01006 -0.01439 0.00002 -0.00073 53 3PY -0.02676 0.05122 0.07579 0.00003 0.00002 54 3PZ 0.00001 -0.00001 -0.00002 0.00853 0.00000 55 4XX 0.00307 -0.00094 0.00132 0.00000 -0.00001 56 4YY -0.00071 -0.00071 -0.00234 0.00000 -0.00004 57 4ZZ 0.00151 -0.00137 -0.00115 0.00000 0.00019 58 4XY -0.00274 -0.00298 -0.00166 0.00000 -0.00011 59 4XZ 0.00000 0.00000 0.00000 0.00167 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00378 0.00000 61 5 C 1S 0.00432 0.03116 0.02517 0.00001 -0.00302 62 2S -0.03806 -0.05643 -0.05021 -0.00001 0.00511 63 2PX 0.01306 -0.09667 -0.09960 -0.00001 -0.00613 64 2PY 0.01627 -0.09802 -0.06972 0.00000 0.00728 65 2PZ 0.00000 0.00000 -0.00001 0.06814 0.00000 66 3S -0.09088 -0.03766 -0.01324 -0.00004 0.00283 67 3PX -0.09747 -0.00242 -0.03927 0.00000 0.00020 68 3PY -0.03183 0.01519 0.05804 0.00000 0.00286 69 3PZ 0.00000 0.00000 -0.00001 0.03724 0.00000 70 4XX 0.01653 -0.00590 -0.02121 0.00000 -0.00065 71 4YY -0.00439 0.00315 0.01821 0.00000 0.00036 72 4ZZ -0.00417 0.00530 0.00470 0.00000 -0.00030 73 4XY 0.03302 -0.02045 -0.00899 0.00000 -0.00065 74 4XZ 0.00000 0.00000 0.00000 0.02529 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00838 0.00000 76 6 O 1S 0.00293 0.00433 0.00486 0.00000 -0.00085 77 2S 0.00052 -0.01040 -0.00346 0.00000 0.00161 78 2PX 0.14114 0.06543 -0.02647 0.00001 -0.01406 79 2PY -0.20688 -0.10071 0.06386 0.00004 0.00597 80 2PZ -0.00005 -0.00002 0.00004 -0.12593 0.00000 81 3S -0.02653 -0.00783 -0.06448 -0.00007 -0.00358 82 3PX 0.09278 0.04634 -0.00052 0.00003 -0.00705 83 3PY -0.13228 -0.07490 0.04997 0.00005 0.00483 84 3PZ -0.00003 -0.00001 0.00003 -0.10355 0.00000 85 4XX -0.00613 -0.00131 0.00162 0.00000 0.00107 86 4YY 0.00958 0.00171 0.00423 0.00000 -0.00027 87 4ZZ 0.00256 -0.00019 0.00182 0.00001 -0.00006 88 4XY 0.00472 0.00165 -0.00045 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00351 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00304 0.00000 91 7 O 1S 0.00293 -0.00433 0.00486 0.00000 -0.00085 92 2S 0.00052 0.01040 -0.00346 0.00000 0.00161 93 2PX -0.14114 0.06543 0.02647 0.00001 0.01406 94 2PY -0.20688 0.10071 0.06386 0.00000 0.00597 95 2PZ -0.00003 -0.00001 0.00001 -0.12593 0.00000 96 3S -0.02653 0.00783 -0.06448 0.00002 -0.00358 97 3PX -0.09278 0.04634 0.00052 0.00001 0.00705 98 3PY -0.13228 0.07490 0.04997 0.00000 0.00483 99 3PZ -0.00002 -0.00001 0.00001 -0.10355 0.00000 100 4XX -0.00613 0.00131 0.00162 0.00000 0.00107 101 4YY 0.00958 -0.00171 0.00423 0.00000 -0.00027 102 4ZZ 0.00256 0.00019 0.00182 0.00000 -0.00006 103 4XY -0.00472 0.00165 0.00045 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00351 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00304 0.00000 106 8 H 1S 0.00237 0.00874 -0.01108 0.01526 0.00076 107 2S 0.00331 0.01775 -0.02300 0.03243 0.00026 108 9 H 1S 0.00237 0.00874 -0.01108 -0.01526 0.00076 109 2S 0.00331 0.01775 -0.02299 -0.03245 0.00026 110 10 H 1S 0.00237 -0.00873 -0.01107 -0.01526 0.00076 111 2S 0.00331 -0.01774 -0.02299 -0.03243 0.00026 112 11 H 1S 0.00237 -0.00874 -0.01108 0.01526 0.00076 113 2S 0.00332 -0.01776 -0.02301 0.03245 0.00026 11 12 13 14 15 11 4YY 0.00270 12 4ZZ -0.00038 0.00064 13 4XY 0.00000 0.00000 0.00172 14 4XZ 0.00000 0.00000 0.00000 0.00028 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00219 16 2 C 1S -0.00334 0.00314 0.00712 0.00000 0.00000 17 2S 0.00709 -0.00425 -0.01332 0.00000 0.00000 18 2PX -0.01282 0.00382 0.01150 0.00000 0.00000 19 2PY 0.00130 -0.00049 -0.00285 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00640 -0.00904 21 3S 0.00440 -0.00064 -0.00951 0.00000 0.00000 22 3PX -0.00604 0.00029 0.00180 0.00000 0.00000 23 3PY -0.00348 0.00273 0.00262 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00339 -0.00467 25 4XX 0.00110 -0.00086 0.00008 0.00000 0.00000 26 4YY -0.00093 0.00063 0.00000 0.00000 0.00000 27 4ZZ -0.00037 0.00037 0.00074 0.00000 0.00000 28 4XY 0.00008 0.00052 0.00135 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00041 0.00171 30 4YZ 0.00000 0.00000 0.00000 0.00020 -0.00071 31 3 C 1S 0.00033 -0.00033 0.00037 0.00000 0.00000 32 2S -0.00107 0.00016 -0.00080 0.00000 0.00000 33 2PX 0.00173 0.00278 0.00043 0.00000 0.00000 34 2PY 0.00119 -0.00065 -0.00440 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00058 -0.00022 36 3S -0.00621 0.00258 0.00295 0.00000 0.00000 37 3PX 0.00023 0.00165 0.00070 0.00000 0.00000 38 3PY -0.00199 0.00101 -0.00007 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00002 -0.00129 40 4XX -0.00029 -0.00005 0.00018 0.00000 0.00000 41 4YY 0.00044 -0.00020 -0.00053 0.00000 0.00000 42 4ZZ -0.00013 0.00018 0.00019 0.00000 0.00000 43 4XY -0.00033 0.00002 -0.00020 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00007 0.00008 45 4YZ 0.00000 0.00000 0.00000 0.00014 -0.00034 46 4 C 1S 0.00033 -0.00033 -0.00037 0.00000 0.00000 47 2S -0.00107 0.00016 0.00080 0.00000 0.00000 48 2PX -0.00173 -0.00278 0.00043 0.00000 0.00000 49 2PY 0.00119 -0.00065 0.00440 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00058 -0.00022 51 3S -0.00621 0.00258 -0.00295 0.00000 0.00000 52 3PX -0.00023 -0.00165 0.00070 0.00000 0.00000 53 3PY -0.00199 0.00101 0.00007 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00129 55 4XX -0.00029 -0.00005 -0.00018 0.00000 0.00000 56 4YY 0.00044 -0.00020 0.00053 0.00000 0.00000 57 4ZZ -0.00013 0.00018 -0.00019 0.00000 0.00000 58 4XY 0.00033 -0.00002 -0.00020 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00007 -0.00008 60 4YZ 0.00000 0.00000 0.00000 -0.00014 -0.00034 61 5 C 1S -0.00334 0.00314 -0.00712 0.00000 0.00000 62 2S 0.00709 -0.00425 0.01332 0.00000 0.00000 63 2PX 0.01282 -0.00382 0.01150 0.00000 0.00000 64 2PY 0.00130 -0.00049 0.00285 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00640 -0.00904 66 3S 0.00440 -0.00064 0.00951 0.00000 0.00000 67 3PX 0.00604 -0.00029 0.00180 0.00000 0.00000 68 3PY -0.00348 0.00273 -0.00262 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00339 -0.00467 70 4XX 0.00110 -0.00086 -0.00008 0.00000 0.00000 71 4YY -0.00093 0.00063 0.00000 0.00000 0.00000 72 4ZZ -0.00037 0.00037 -0.00074 0.00000 0.00000 73 4XY -0.00008 -0.00052 0.00135 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00041 -0.00171 75 4YZ 0.00000 0.00000 0.00000 -0.00020 -0.00071 76 6 O 1S -0.00039 0.00010 -0.00033 0.00000 0.00000 77 2S 0.00011 -0.00018 0.00092 0.00000 0.00000 78 2PX 0.00150 -0.00155 -0.00274 0.00000 0.00000 79 2PY 0.00523 0.00514 0.00404 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00835 0.00454 81 3S 0.00706 -0.00161 0.00100 0.00000 0.00001 82 3PX -0.00109 -0.00053 -0.00202 0.00000 0.00000 83 3PY 0.00258 0.00340 0.00288 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00510 0.00476 85 4XX -0.00014 0.00008 -0.00012 0.00000 0.00000 86 4YY -0.00067 0.00002 -0.00003 0.00000 0.00000 87 4ZZ -0.00017 0.00006 0.00005 0.00000 0.00000 88 4XY -0.00030 -0.00016 -0.00018 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00051 0.00004 90 4YZ 0.00000 0.00000 0.00000 -0.00023 -0.00009 91 7 O 1S -0.00039 0.00010 0.00033 0.00000 0.00000 92 2S 0.00011 -0.00018 -0.00092 0.00000 0.00000 93 2PX -0.00150 0.00155 -0.00274 0.00000 0.00000 94 2PY 0.00523 0.00514 -0.00404 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00835 0.00454 96 3S 0.00706 -0.00161 -0.00100 0.00000 0.00000 97 3PX 0.00109 0.00053 -0.00202 0.00000 0.00000 98 3PY 0.00258 0.00340 -0.00288 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00510 0.00476 100 4XX -0.00014 0.00008 0.00012 0.00000 0.00000 101 4YY -0.00067 0.00002 0.00003 0.00000 0.00000 102 4ZZ -0.00017 0.00006 -0.00005 0.00000 0.00000 103 4XY 0.00030 0.00016 -0.00018 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00051 -0.00004 105 4YZ 0.00000 0.00000 0.00000 0.00023 -0.00009 106 8 H 1S 0.00014 0.00091 0.00110 -0.00001 -0.00046 107 2S 0.00101 0.00043 0.00065 0.00011 -0.00202 108 9 H 1S 0.00014 0.00091 0.00110 0.00001 0.00046 109 2S 0.00101 0.00043 0.00065 -0.00011 0.00202 110 10 H 1S 0.00014 0.00091 -0.00110 -0.00001 0.00046 111 2S 0.00101 0.00043 -0.00065 0.00011 0.00202 112 11 H 1S 0.00014 0.00091 -0.00110 0.00001 -0.00046 113 2S 0.00101 0.00043 -0.00065 -0.00011 -0.00202 16 17 18 19 20 16 2 C 1S 2.05361 17 2S -0.07546 0.37312 18 2PX -0.01085 0.02065 0.40304 19 2PY 0.01370 -0.02928 0.05254 0.41480 20 2PZ 0.00000 -0.00001 0.00002 0.00002 0.29225 21 3S -0.11209 0.21570 -0.02435 -0.06433 -0.00002 22 3PX 0.03836 -0.05608 0.01436 -0.02423 -0.00002 23 3PY 0.04540 -0.06937 -0.01587 0.05004 -0.00002 24 3PZ 0.00002 -0.00003 -0.00001 -0.00001 0.14919 25 4XX -0.01419 -0.00535 0.00048 0.01372 0.00000 26 4YY -0.01334 -0.00934 -0.01458 -0.00949 -0.00001 27 4ZZ -0.00872 -0.02125 -0.00515 -0.00683 0.00001 28 4XY -0.00256 0.00670 0.02203 -0.00714 0.00000 29 4XZ 0.00000 0.00000 0.00001 0.00000 0.01259 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00953 31 3 C 1S 0.01253 -0.02510 0.01359 0.05506 0.00000 32 2S -0.02490 0.04428 -0.02526 -0.10227 -0.00001 33 2PX -0.02077 0.04480 -0.00718 -0.07910 -0.00001 34 2PY -0.07671 0.16995 -0.08036 -0.28612 -0.00003 35 2PZ 0.00000 0.00000 0.00000 -0.00001 0.04575 36 3S 0.01325 0.00137 -0.05648 -0.16659 -0.00004 37 3PX -0.00593 0.00770 0.01813 -0.02594 0.00000 38 3PY -0.01452 0.04778 -0.04211 -0.15472 -0.00003 39 3PZ -0.00001 0.00001 0.00001 0.00000 0.01226 40 4XX 0.00189 -0.00488 0.00572 0.00731 0.00000 41 4YY -0.00734 0.01385 -0.00504 -0.01027 0.00000 42 4ZZ 0.00230 -0.00571 0.00236 0.00823 0.00000 43 4XY -0.00353 0.00748 0.00466 -0.00723 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00352 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00652 46 4 C 1S -0.00340 0.00804 -0.00678 -0.00719 0.00000 47 2S 0.00728 -0.01627 0.01699 0.01949 0.00000 48 2PX 0.01137 -0.02951 0.01501 0.03904 0.00001 49 2PY 0.00875 -0.02753 0.02114 0.01385 0.00000 50 2PZ 0.00000 0.00001 0.00000 0.00000 -0.01101 51 3S -0.00045 -0.02334 0.05817 0.03731 0.00001 52 3PX 0.00792 -0.02487 0.02828 0.04640 0.00001 53 3PY 0.00187 -0.01578 0.01196 0.01240 0.00000 54 3PZ 0.00000 0.00000 -0.00001 -0.00001 -0.00546 55 4XX -0.00048 0.00111 -0.00123 -0.00276 0.00000 56 4YY 0.00041 -0.00108 0.00122 0.00144 0.00000 57 4ZZ -0.00073 0.00197 0.00017 -0.00072 0.00000 58 4XY -0.00207 0.00469 -0.00449 -0.00807 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00192 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00098 61 5 C 1S -0.00672 0.01012 -0.01323 -0.00554 0.00000 62 2S 0.01012 -0.02282 0.04092 0.02094 0.00000 63 2PX 0.01323 -0.04092 0.04800 -0.00131 0.00000 64 2PY -0.00554 0.02094 0.00131 -0.03920 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00652 66 3S 0.02256 -0.03576 0.04953 0.02271 -0.00001 67 3PX 0.01884 -0.01798 -0.03787 0.00003 -0.00001 68 3PY -0.01512 0.01979 0.02074 -0.01649 0.00000 69 3PZ 0.00000 0.00001 0.00000 0.00000 -0.00768 70 4XX -0.00265 0.00541 -0.00960 0.00084 0.00000 71 4YY 0.00086 -0.00326 0.00771 -0.00266 0.00000 72 4ZZ -0.00136 0.00121 0.00083 0.00177 0.00000 73 4XY 0.00175 -0.00459 0.00817 -0.00726 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00614 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00138 76 6 O 1S 0.01414 -0.01713 -0.04597 -0.02359 -0.00001 77 2S -0.02460 0.02998 0.10097 0.05308 0.00003 78 2PX 0.10525 -0.23667 -0.28763 -0.20870 -0.00013 79 2PY 0.03742 -0.07702 -0.22069 0.04271 -0.00008 80 2PZ 0.00003 -0.00008 -0.00011 -0.00007 0.34755 81 3S -0.01990 -0.02816 0.00122 0.02467 0.00001 82 3PX 0.06180 -0.12509 -0.13439 -0.10637 -0.00007 83 3PY 0.01346 -0.02400 -0.11482 0.02012 -0.00005 84 3PZ 0.00002 -0.00004 -0.00006 -0.00004 0.20909 85 4XX -0.00699 0.01654 0.01341 0.01676 0.00001 86 4YY 0.00303 -0.00262 0.00312 -0.01043 0.00000 87 4ZZ 0.00444 -0.00543 -0.00581 -0.00240 -0.00001 88 4XY -0.00569 0.01152 0.01575 -0.00357 0.00001 89 4XZ 0.00000 0.00001 0.00001 0.00001 -0.02192 90 4YZ 0.00000 0.00000 0.00001 0.00000 -0.00992 91 7 O 1S 0.00076 -0.00234 0.00634 -0.00165 0.00000 92 2S -0.00481 0.00909 -0.00715 0.00559 0.00000 93 2PX -0.01055 0.03716 -0.04718 0.02741 0.00001 94 2PY -0.00200 -0.00013 -0.01723 0.03597 0.00000 95 2PZ -0.00001 0.00001 -0.00001 0.00001 -0.03234 96 3S 0.01355 -0.01106 -0.05929 0.00153 0.00000 97 3PX -0.00379 0.01902 -0.04239 0.02123 0.00000 98 3PY -0.00287 0.00263 -0.01103 0.03022 0.00000 99 3PZ 0.00000 0.00001 -0.00001 0.00001 -0.02203 100 4XX -0.00155 0.00247 0.00095 0.00212 0.00000 101 4YY -0.00075 -0.00040 0.00483 -0.00127 0.00000 102 4ZZ -0.00107 0.00037 0.00281 0.00076 0.00000 103 4XY -0.00036 0.00036 -0.00055 0.00073 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00161 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00085 106 8 H 1S 0.00808 -0.02277 0.00669 0.02981 -0.01066 107 2S 0.01247 -0.02802 0.00259 0.04586 -0.00121 108 9 H 1S 0.00808 -0.02277 0.00668 0.02981 0.01066 109 2S 0.01247 -0.02802 0.00257 0.04585 0.00123 110 10 H 1S -0.00470 0.01369 -0.00789 -0.01500 -0.00713 111 2S -0.00639 0.01601 -0.01185 -0.01801 -0.00776 112 11 H 1S -0.00471 0.01370 -0.00790 -0.01502 0.00712 113 2S -0.00639 0.01602 -0.01187 -0.01804 0.00776 21 22 23 24 25 21 3S 0.15857 22 3PX -0.03285 0.03283 23 3PY -0.03789 0.00041 0.05855 24 3PZ -0.00002 -0.00001 0.00000 0.07722 25 4XX -0.00994 0.00084 -0.00812 0.00000 0.00434 26 4YY -0.00054 0.00039 0.01109 0.00000 -0.00299 27 4ZZ -0.00855 0.00336 0.00427 0.00001 -0.00054 28 4XY 0.00268 -0.00656 0.00592 0.00000 -0.00212 29 4XZ 0.00000 -0.00001 0.00000 0.00665 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00562 0.00000 31 3 C 1S 0.00487 0.00124 -0.01230 0.00000 0.00439 32 2S 0.01403 -0.00511 0.00777 0.00000 -0.00881 33 2PX 0.05962 0.00569 0.00118 0.00000 -0.01088 34 2PY 0.14668 -0.02379 -0.02703 -0.00001 -0.01897 35 2PZ -0.00001 0.00000 0.00001 0.00347 0.00000 36 3S 0.00143 -0.00366 0.06315 -0.00001 -0.02407 37 3PX 0.01615 0.00517 -0.00119 0.00000 -0.00306 38 3PY 0.05372 -0.00756 0.00964 0.00000 -0.01382 39 3PZ 0.00001 0.00000 0.00001 -0.00403 0.00000 40 4XX -0.00497 0.00095 0.00006 0.00000 0.00078 41 4YY 0.01002 -0.00172 -0.00370 0.00000 -0.00035 42 4ZZ -0.00415 0.00113 0.00231 0.00000 0.00012 43 4XY 0.00574 0.00027 -0.00303 0.00000 -0.00030 44 4XZ 0.00000 0.00000 0.00000 0.00098 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00406 0.00000 46 4 C 1S 0.00602 -0.00384 -0.00277 0.00000 -0.00068 47 2S -0.01815 0.00582 0.00954 0.00000 0.00136 48 2PX -0.05944 -0.00973 -0.00161 0.00000 0.00767 49 2PY -0.03238 -0.00240 0.02914 0.00000 -0.00168 50 2PZ 0.00002 0.00001 0.00000 -0.00619 0.00000 51 3S -0.01579 0.01619 -0.00337 0.00000 0.00323 52 3PX -0.03843 -0.00010 -0.01053 0.00000 0.00824 53 3PY -0.01258 0.00109 0.01674 0.00000 -0.00243 54 3PZ 0.00001 0.00001 0.00000 -0.00193 0.00000 55 4XX -0.00053 0.00004 -0.00005 0.00000 -0.00014 56 4YY -0.00150 0.00017 0.00057 0.00000 0.00026 57 4ZZ 0.00318 0.00035 -0.00063 0.00000 -0.00028 58 4XY 0.00453 -0.00174 -0.00169 0.00000 -0.00035 59 4XZ 0.00000 0.00000 0.00000 0.00046 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00037 0.00000 61 5 C 1S 0.02256 -0.01884 -0.01512 0.00000 -0.00265 62 2S -0.03576 0.01798 0.01979 0.00000 0.00541 63 2PX -0.04953 -0.03787 -0.02074 -0.00001 0.00960 64 2PY 0.02271 -0.00003 -0.01649 0.00000 0.00084 65 2PZ 0.00001 0.00001 0.00000 -0.00768 0.00000 66 3S -0.02822 0.00550 0.02595 0.00000 0.00002 67 3PX -0.00550 -0.00940 0.00462 0.00000 0.00165 68 3PY 0.02595 -0.00462 0.00018 0.00000 -0.00499 69 3PZ 0.00001 0.00000 0.00000 -0.00615 0.00000 70 4XX 0.00002 -0.00165 -0.00499 0.00000 0.00146 71 4YY 0.00009 0.00024 0.00263 0.00000 -0.00111 72 4ZZ 0.00213 -0.00171 -0.00027 0.00000 -0.00045 73 4XY -0.00560 0.00136 -0.00216 0.00000 0.00045 74 4XZ 0.00000 0.00000 0.00000 0.00358 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00057 0.00000 76 6 O 1S 0.02011 0.00430 -0.00238 0.00000 -0.01056 77 2S -0.06320 -0.02733 -0.00148 0.00000 0.01817 78 2PX -0.12983 0.06160 -0.02390 -0.00003 0.01744 79 2PY -0.01558 -0.06453 0.16915 -0.00002 -0.03156 80 2PZ -0.00006 -0.00006 0.00000 0.18174 -0.00001 81 3S -0.10555 -0.03844 -0.00437 -0.00001 0.02632 82 3PX -0.07290 0.03895 -0.01640 -0.00002 0.01069 83 3PY 0.00481 -0.04332 0.10572 -0.00001 -0.02197 84 3PZ -0.00004 -0.00004 0.00000 0.10968 -0.00001 85 4XX 0.01007 -0.00367 0.00265 0.00000 -0.00137 86 4YY 0.00021 0.00471 -0.00399 0.00000 0.00012 87 4ZZ -0.00177 0.00160 0.00177 0.00000 -0.00035 88 4XY 0.00570 0.00115 -0.00752 0.00000 0.00070 89 4XZ 0.00001 0.00000 0.00000 -0.01139 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00510 0.00000 91 7 O 1S -0.00048 0.00196 0.00296 0.00000 -0.00027 92 2S 0.00130 0.00314 -0.00506 0.00000 0.00043 93 2PX 0.04611 0.02821 0.02248 0.00001 -0.00219 94 2PY 0.02959 -0.03432 -0.00058 0.00000 -0.00095 95 2PZ 0.00000 -0.00002 0.00000 -0.02441 0.00000 96 3S -0.01447 -0.01720 -0.01719 0.00000 0.00509 97 3PX 0.02445 0.01079 0.00950 0.00001 0.00045 98 3PY 0.02092 -0.01763 0.00311 0.00000 -0.00094 99 3PZ 0.00000 -0.00002 0.00000 -0.01633 0.00000 100 4XX 0.00263 0.00191 0.00130 0.00000 -0.00009 101 4YY -0.00101 0.00147 0.00052 0.00000 -0.00032 102 4ZZ 0.00010 -0.00038 -0.00036 0.00000 -0.00004 103 4XY 0.00109 -0.00247 -0.00097 0.00000 0.00003 104 4XZ 0.00000 0.00000 0.00000 -0.00127 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00064 0.00000 106 8 H 1S -0.02296 0.00464 0.01357 0.00497 -0.00056 107 2S -0.02244 0.00460 0.00596 0.00724 0.00271 108 9 H 1S -0.02297 0.00464 0.01359 -0.00497 -0.00056 109 2S -0.02245 0.00460 0.00597 -0.00723 0.00271 110 10 H 1S 0.02163 0.00335 -0.00544 -0.00272 -0.00137 111 2S 0.02071 -0.00134 -0.00579 -0.00252 -0.00151 112 11 H 1S 0.02164 0.00335 -0.00545 0.00272 -0.00137 113 2S 0.02072 -0.00135 -0.00580 0.00252 -0.00151 26 27 28 29 30 26 4YY 0.00390 27 4ZZ 0.00126 0.00172 28 4XY 0.00108 -0.00021 0.00586 29 4XZ 0.00000 0.00000 0.00000 0.00307 30 4YZ 0.00000 0.00000 0.00000 0.00022 0.00096 31 3 C 1S -0.00814 0.00049 -0.00472 0.00000 0.00000 32 2S 0.01348 -0.00173 0.00828 0.00000 0.00000 33 2PX 0.00810 0.00076 -0.00761 0.00000 0.00000 34 2PY 0.00953 -0.00203 0.01634 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00423 -0.01390 36 3S 0.02944 0.00377 0.02126 0.00000 0.00000 37 3PX 0.00207 0.00027 -0.00416 0.00000 0.00000 38 3PY 0.01044 0.00166 0.01201 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00458 -0.00736 40 4XX -0.00069 0.00001 0.00008 0.00000 0.00000 41 4YY -0.00016 -0.00051 0.00000 0.00000 0.00000 42 4ZZ 0.00024 0.00017 -0.00067 0.00000 0.00000 43 4XY -0.00042 -0.00022 0.00042 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00002 -0.00056 45 4YZ 0.00000 0.00000 0.00000 0.00042 0.00080 46 4 C 1S -0.00021 -0.00003 -0.00122 0.00000 0.00000 47 2S 0.00043 -0.00003 0.00319 0.00000 0.00000 48 2PX -0.00326 -0.00173 0.00994 0.00000 0.00000 49 2PY 0.00397 -0.00059 0.00138 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00023 -0.00005 51 3S -0.00268 -0.00100 -0.00524 0.00000 0.00000 52 3PX -0.00622 -0.00123 0.00060 0.00000 0.00000 53 3PY 0.00362 -0.00032 -0.00175 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00115 0.00087 55 4XX 0.00034 -0.00008 0.00041 0.00000 0.00000 56 4YY -0.00019 -0.00001 -0.00016 0.00000 0.00000 57 4ZZ -0.00001 0.00006 -0.00023 0.00000 0.00000 58 4XY 0.00014 -0.00003 0.00051 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00024 -0.00038 60 4YZ 0.00000 0.00000 0.00000 -0.00024 0.00005 61 5 C 1S 0.00086 -0.00136 -0.00175 0.00000 0.00000 62 2S -0.00326 0.00121 0.00459 0.00000 0.00000 63 2PX -0.00771 -0.00083 0.00817 0.00000 0.00000 64 2PY -0.00266 0.00177 0.00726 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00614 0.00138 66 3S 0.00009 0.00213 0.00560 0.00000 0.00000 67 3PX -0.00024 0.00171 0.00136 0.00000 0.00000 68 3PY 0.00263 -0.00027 0.00216 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00358 0.00057 70 4XX -0.00111 -0.00045 -0.00045 0.00000 0.00000 71 4YY 0.00090 0.00021 0.00045 0.00000 0.00000 72 4ZZ 0.00021 -0.00013 -0.00016 0.00000 0.00000 73 4XY -0.00045 0.00016 0.00058 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00174 0.00060 75 4YZ 0.00000 0.00000 0.00000 -0.00060 0.00015 76 6 O 1S 0.00362 0.00482 -0.00929 0.00000 0.00000 77 2S -0.00859 -0.01057 0.01787 0.00001 0.00000 78 2PX 0.00461 0.01441 -0.03060 -0.00001 -0.00001 79 2PY 0.04155 0.00932 0.03072 -0.00001 0.00001 80 2PZ 0.00000 0.00001 -0.00001 0.03482 0.01222 81 3S -0.00836 -0.00816 0.01589 0.00001 0.00000 82 3PX 0.00102 0.00693 -0.01772 -0.00001 0.00000 83 3PY 0.02635 0.00472 0.02235 -0.00001 0.00000 84 3PZ 0.00000 0.00001 0.00000 0.02352 0.00730 85 4XX 0.00003 -0.00093 0.00140 0.00000 0.00000 86 4YY -0.00045 0.00034 -0.00131 0.00000 0.00000 87 4ZZ 0.00060 0.00048 -0.00044 0.00000 0.00000 88 4XY -0.00172 -0.00079 -0.00029 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00178 -0.00077 90 4YZ 0.00000 0.00000 0.00000 -0.00091 -0.00029 91 7 O 1S 0.00038 0.00026 0.00037 0.00000 0.00000 92 2S -0.00039 -0.00033 -0.00104 0.00000 0.00000 93 2PX 0.00242 0.00150 -0.00454 0.00000 0.00000 94 2PY 0.00141 -0.00044 -0.00380 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00835 -0.00325 96 3S -0.00266 -0.00007 -0.00186 0.00000 0.00000 97 3PX 0.00047 0.00062 -0.00378 0.00000 0.00000 98 3PY 0.00134 -0.00038 -0.00358 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00718 -0.00256 100 4XX 0.00003 0.00006 -0.00008 0.00000 0.00000 101 4YY 0.00016 -0.00003 0.00010 0.00000 0.00000 102 4ZZ -0.00004 -0.00010 0.00002 0.00000 0.00000 103 4XY -0.00004 -0.00009 0.00003 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00019 -0.00011 105 4YZ 0.00000 0.00000 0.00000 -0.00020 0.00007 106 8 H 1S 0.00452 0.00018 -0.00345 0.00265 0.00776 107 2S 0.00003 0.00034 -0.00563 0.00058 0.00632 108 9 H 1S 0.00452 0.00018 -0.00346 -0.00265 -0.00776 109 2S 0.00003 0.00034 -0.00564 -0.00058 -0.00631 110 10 H 1S 0.00011 0.00056 -0.00120 0.00084 0.00061 111 2S 0.00022 0.00037 -0.00043 0.00261 0.00065 112 11 H 1S 0.00011 0.00056 -0.00120 -0.00084 -0.00061 113 2S 0.00023 0.00037 -0.00043 -0.00261 -0.00065 31 32 33 34 35 31 3 C 1S 2.05156 32 2S -0.05254 0.30197 33 2PX -0.00311 0.00070 0.39423 34 2PY 0.00316 -0.00979 -0.01476 0.39282 35 2PZ 0.00000 0.00001 0.00001 0.00001 0.41802 36 3S -0.20609 0.30845 0.02672 0.07692 0.00002 37 3PX 0.00315 -0.00444 0.16579 -0.01955 0.00001 38 3PY -0.00810 0.00193 0.00323 0.20318 0.00001 39 3PZ 0.00000 0.00000 0.00000 0.00001 0.21715 40 4XX -0.01602 -0.00454 -0.01585 -0.00439 0.00001 41 4YY -0.01618 -0.00467 0.00685 0.01569 0.00000 42 4ZZ -0.01889 0.00179 0.01271 -0.01528 -0.00001 43 4XY 0.00212 -0.00438 -0.00114 0.01000 0.00000 44 4XZ 0.00000 0.00000 0.00001 0.00000 0.01762 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01411 46 4 C 1S 0.01046 -0.02075 0.06396 0.00036 -0.00001 47 2S -0.02075 0.03463 -0.13083 -0.00050 0.00002 48 2PX -0.06396 0.13083 -0.32427 -0.02208 0.00006 49 2PY 0.00036 -0.00050 0.02208 0.02239 0.00000 50 2PZ 0.00001 -0.00003 0.00006 0.00000 0.00245 51 3S 0.01535 -0.00361 -0.11697 -0.01397 0.00002 52 3PX -0.00901 0.03085 -0.14456 -0.04586 0.00002 53 3PY 0.00035 0.00354 0.02202 0.00569 0.00000 54 3PZ 0.00000 -0.00001 0.00003 0.00001 -0.01560 55 4XX -0.00684 0.01163 -0.00878 -0.00007 0.00001 56 4YY 0.00183 -0.00449 0.00798 -0.00109 0.00000 57 4ZZ 0.00206 -0.00482 0.00768 0.00030 -0.00001 58 4XY -0.00013 0.00006 -0.00250 0.01045 0.00000 59 4XZ 0.00000 0.00000 0.00001 0.00000 0.01201 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00041 61 5 C 1S -0.00340 0.00728 -0.01137 0.00875 0.00000 62 2S 0.00804 -0.01627 0.02951 -0.02753 0.00000 63 2PX 0.00678 -0.01699 0.01501 -0.02114 0.00000 64 2PY -0.00719 0.01949 -0.03904 0.01385 0.00000 65 2PZ 0.00000 0.00000 0.00001 0.00000 -0.01101 66 3S 0.00602 -0.01815 0.05944 -0.03238 -0.00001 67 3PX 0.00384 -0.00582 -0.00973 0.00240 0.00000 68 3PY -0.00277 0.00954 0.00161 0.02914 -0.00001 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00619 70 4XX -0.00068 0.00136 -0.00767 -0.00168 0.00000 71 4YY -0.00021 0.00043 0.00326 0.00397 0.00000 72 4ZZ -0.00003 -0.00003 0.00173 -0.00059 0.00000 73 4XY 0.00122 -0.00319 0.00994 -0.00138 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00023 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00005 76 6 O 1S -0.00219 0.00479 0.00822 0.00772 0.00000 77 2S 0.00482 -0.01064 -0.01767 -0.02175 -0.00001 78 2PX -0.00220 0.00613 0.00646 0.01970 0.00001 79 2PY -0.02981 0.05144 0.05493 0.10693 0.00002 80 2PZ -0.00001 0.00001 0.00001 0.00003 -0.05275 81 3S 0.00438 -0.00830 -0.04280 -0.01654 -0.00001 82 3PX 0.00075 -0.00094 0.00732 -0.00035 0.00001 83 3PY -0.02007 0.03679 0.04540 0.08254 0.00001 84 3PZ 0.00000 0.00000 0.00001 0.00002 -0.04159 85 4XX 0.00057 -0.00089 0.00154 -0.00239 0.00000 86 4YY -0.00030 0.00043 0.00170 0.00113 0.00000 87 4ZZ -0.00062 0.00062 0.00091 0.00009 0.00000 88 4XY 0.00034 -0.00086 -0.00047 0.00098 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00154 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00023 91 7 O 1S 0.00050 -0.00126 0.00599 0.00011 0.00000 92 2S -0.00192 0.00388 -0.01209 -0.00184 0.00000 93 2PX 0.00055 0.00747 -0.01382 -0.00158 0.00000 94 2PY 0.01163 -0.01686 0.04779 -0.00373 -0.00001 95 2PZ 0.00000 0.00000 -0.00002 -0.00001 0.00941 96 3S 0.00238 -0.00184 -0.03821 0.00049 0.00001 97 3PX 0.00219 0.00137 -0.01331 -0.00422 0.00000 98 3PY 0.00776 -0.01244 0.03827 -0.00678 -0.00001 99 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00814 100 4XX 0.00012 -0.00012 0.00147 -0.00125 0.00000 101 4YY -0.00047 0.00030 0.00139 0.00014 0.00000 102 4ZZ -0.00025 -0.00001 0.00104 -0.00083 0.00000 103 4XY 0.00013 -0.00030 0.00084 0.00032 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00015 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 106 8 H 1S -0.05435 0.10570 0.10272 -0.11778 -0.21674 107 2S -0.00642 0.02351 0.07533 -0.09445 -0.16043 108 9 H 1S -0.05436 0.10571 0.10282 -0.11780 0.21668 109 2S -0.00642 0.02352 0.07540 -0.09445 0.16037 110 10 H 1S 0.00785 -0.01943 0.02937 0.00938 -0.01968 111 2S 0.00769 -0.01718 0.04623 0.01067 -0.03094 112 11 H 1S 0.00785 -0.01943 0.02938 0.00939 0.01967 113 2S 0.00769 -0.01717 0.04625 0.01069 0.03091 36 37 38 39 40 36 3S 0.44846 37 3PX -0.01486 0.08117 38 3PY 0.08101 -0.00773 0.11948 39 3PZ 0.00001 0.00001 0.00000 0.11538 40 4XX -0.00684 -0.00543 -0.00263 0.00000 0.00114 41 4YY -0.00247 0.00199 0.00683 0.00000 -0.00034 42 4ZZ 0.00197 0.00570 -0.00701 -0.00001 -0.00023 43 4XY -0.00314 -0.00151 0.00474 0.00000 0.00002 44 4XZ 0.00000 0.00000 0.00000 0.00948 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00762 0.00000 46 4 C 1S 0.01535 0.00901 0.00035 0.00000 -0.00684 47 2S -0.00361 -0.03085 0.00354 0.00001 0.01163 48 2PX 0.11697 -0.14456 -0.02202 0.00003 0.00878 49 2PY -0.01397 0.04586 0.00569 -0.00001 -0.00007 50 2PZ -0.00003 0.00002 0.00000 -0.01560 -0.00001 51 3S -0.10721 0.00596 -0.01411 0.00000 0.01336 52 3PX -0.00596 -0.05678 -0.03471 0.00001 0.00514 53 3PY -0.01411 0.03471 0.00051 -0.00001 -0.00001 54 3PZ 0.00000 0.00001 0.00001 -0.01565 0.00000 55 4XX 0.01336 -0.00514 -0.00001 0.00000 0.00001 56 4YY -0.00495 0.00442 -0.00094 0.00000 -0.00023 57 4ZZ -0.00425 0.00256 0.00084 0.00000 -0.00013 58 4XY 0.00127 -0.00168 0.00555 0.00000 0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00705 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00088 0.00000 61 5 C 1S -0.00045 -0.00792 0.00187 0.00000 -0.00048 62 2S -0.02334 0.02487 -0.01578 0.00000 0.00111 63 2PX -0.05817 0.02828 -0.01196 -0.00001 0.00123 64 2PY 0.03731 -0.04640 0.01240 0.00001 -0.00276 65 2PZ 0.00001 0.00000 0.00000 -0.00546 0.00000 66 3S -0.01579 0.03843 -0.01258 -0.00001 -0.00053 67 3PX -0.01619 -0.00010 -0.00109 0.00000 -0.00004 68 3PY -0.00337 0.01053 0.01674 -0.00001 -0.00005 69 3PZ 0.00000 0.00000 -0.00001 -0.00193 0.00000 70 4XX 0.00323 -0.00824 -0.00243 0.00000 -0.00014 71 4YY -0.00268 0.00622 0.00362 0.00000 0.00034 72 4ZZ -0.00100 0.00123 -0.00032 0.00000 -0.00008 73 4XY 0.00524 0.00060 0.00175 0.00000 -0.00041 74 4XZ 0.00000 0.00000 0.00000 0.00115 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00087 0.00000 76 6 O 1S 0.00160 0.00064 -0.00078 0.00000 -0.00070 77 2S -0.00829 0.00184 -0.00071 0.00000 0.00167 78 2PX -0.00083 0.00977 0.01877 -0.00001 -0.00175 79 2PY 0.28678 -0.01249 0.13083 0.00001 -0.00800 80 2PZ 0.00004 -0.00001 0.00003 -0.05637 0.00000 81 3S -0.00463 -0.00967 0.00433 -0.00001 0.00133 82 3PX -0.01366 0.01021 0.00309 0.00000 -0.00050 83 3PY 0.19068 -0.00439 0.09080 0.00001 -0.00553 84 3PZ 0.00003 0.00000 0.00002 -0.04103 0.00000 85 4XX 0.00007 -0.00031 -0.00175 0.00000 0.00000 86 4YY -0.00327 0.00155 -0.00061 0.00000 0.00006 87 4ZZ 0.00308 -0.00003 0.00099 0.00000 -0.00008 88 4XY -0.00923 0.00096 -0.00277 0.00000 0.00022 89 4XZ 0.00000 0.00000 0.00000 0.00231 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00064 0.00000 91 7 O 1S 0.00009 0.00376 0.00227 0.00000 -0.00004 92 2S 0.00326 -0.00939 -0.00617 0.00000 0.00013 93 2PX -0.02166 -0.00176 -0.00801 0.00000 -0.00072 94 2PY -0.14445 0.08415 -0.01311 -0.00002 0.00040 95 2PZ 0.00004 -0.00003 0.00000 -0.00279 0.00000 96 3S -0.01467 -0.01987 -0.00964 0.00001 0.00060 97 3PX -0.02654 -0.00021 -0.00894 0.00000 -0.00017 98 3PY -0.09584 0.05871 -0.01100 -0.00001 0.00022 99 3PZ 0.00003 -0.00002 0.00000 -0.00168 0.00000 100 4XX -0.00242 0.00119 -0.00083 0.00000 -0.00008 101 4YY 0.00438 -0.00042 0.00086 0.00000 0.00002 102 4ZZ -0.00094 0.00100 -0.00035 0.00000 0.00003 103 4XY -0.00473 0.00228 -0.00012 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00021 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00027 0.00000 106 8 H 1S 0.09356 0.04595 -0.05529 -0.11386 -0.00401 107 2S 0.00260 0.03653 -0.04795 -0.08391 -0.00216 108 9 H 1S 0.09360 0.04600 -0.05529 0.11383 -0.00400 109 2S 0.00263 0.03657 -0.04795 0.08388 -0.00216 110 10 H 1S -0.02481 0.01268 0.01037 -0.01925 0.00170 111 2S -0.00912 0.01284 0.00975 -0.02409 -0.00111 112 11 H 1S -0.02480 0.01268 0.01038 0.01924 0.00170 113 2S -0.00910 0.01285 0.00976 0.02408 -0.00111 41 42 43 44 45 41 4YY 0.00121 42 4ZZ -0.00029 0.00118 43 4XY 0.00053 -0.00047 0.00080 44 4XZ 0.00000 0.00000 0.00000 0.00111 45 4YZ 0.00000 0.00000 0.00000 -0.00058 0.00071 46 4 C 1S 0.00183 0.00206 0.00013 0.00000 0.00000 47 2S -0.00449 -0.00482 -0.00006 0.00000 0.00000 48 2PX -0.00798 -0.00768 -0.00250 -0.00001 0.00000 49 2PY -0.00109 0.00030 -0.01045 0.00000 0.00000 50 2PZ 0.00000 0.00001 0.00000 -0.01201 0.00041 51 3S -0.00495 -0.00425 -0.00127 0.00000 0.00000 52 3PX -0.00442 -0.00256 -0.00168 0.00000 0.00000 53 3PY -0.00094 0.00084 -0.00555 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00705 0.00088 55 4XX -0.00023 -0.00013 -0.00001 0.00000 0.00000 56 4YY 0.00013 0.00025 -0.00042 0.00000 0.00000 57 4ZZ 0.00025 0.00017 0.00051 0.00000 0.00000 58 4XY 0.00042 -0.00051 0.00047 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00101 -0.00042 60 4YZ 0.00000 0.00000 0.00000 0.00042 0.00001 61 5 C 1S 0.00041 -0.00073 0.00207 0.00000 0.00000 62 2S -0.00108 0.00197 -0.00469 0.00000 0.00000 63 2PX -0.00122 -0.00017 -0.00449 0.00000 0.00000 64 2PY 0.00144 -0.00072 0.00807 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00192 0.00098 66 3S -0.00150 0.00318 -0.00453 0.00000 0.00000 67 3PX -0.00017 -0.00035 -0.00174 0.00000 0.00000 68 3PY 0.00057 -0.00063 0.00169 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00046 0.00037 70 4XX 0.00026 -0.00028 0.00035 0.00000 0.00000 71 4YY -0.00019 -0.00001 -0.00014 0.00000 0.00000 72 4ZZ -0.00001 0.00006 0.00003 0.00000 0.00000 73 4XY 0.00016 0.00023 0.00051 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00024 0.00024 75 4YZ 0.00000 0.00000 0.00000 0.00038 0.00005 76 6 O 1S -0.00025 -0.00002 -0.00025 0.00000 0.00000 77 2S 0.00046 0.00035 0.00068 0.00000 0.00000 78 2PX -0.00010 -0.00091 -0.00408 0.00000 0.00000 79 2PY -0.00076 0.00124 -0.00576 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00015 0.01107 81 3S 0.00038 -0.00082 -0.00182 0.00000 0.00000 82 3PX -0.00025 0.00000 -0.00191 0.00000 0.00000 83 3PY 0.00033 0.00059 -0.00265 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00025 0.00694 85 4XX 0.00005 0.00018 0.00021 0.00000 0.00000 86 4YY 0.00005 -0.00005 0.00024 0.00000 0.00000 87 4ZZ -0.00010 0.00007 -0.00009 0.00000 0.00000 88 4XY 0.00031 -0.00019 0.00052 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00007 -0.00065 90 4YZ 0.00000 0.00000 0.00000 -0.00008 -0.00025 91 7 O 1S 0.00001 0.00019 -0.00011 0.00000 0.00000 92 2S -0.00015 -0.00010 0.00065 0.00000 0.00000 93 2PX 0.00088 0.00142 0.00123 0.00000 0.00000 94 2PY -0.00038 0.00199 -0.00509 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00271 -0.00115 96 3S -0.00025 -0.00164 -0.00114 0.00000 0.00000 97 3PX 0.00049 0.00060 -0.00013 0.00000 0.00000 98 3PY -0.00025 0.00178 -0.00356 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00215 -0.00096 100 4XX 0.00005 0.00020 0.00013 0.00000 0.00000 101 4YY -0.00003 0.00002 0.00011 0.00000 0.00000 102 4ZZ -0.00003 0.00005 0.00000 0.00000 0.00000 103 4XY 0.00001 0.00000 -0.00009 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00008 -0.00003 105 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00001 106 8 H 1S -0.00409 0.00845 -0.00508 -0.00969 0.00773 107 2S -0.00258 0.00596 -0.00342 -0.00772 0.00600 108 9 H 1S -0.00408 0.00844 -0.00509 0.00969 -0.00773 109 2S -0.00257 0.00595 -0.00342 0.00772 -0.00600 110 10 H 1S 0.00116 -0.00021 0.00372 -0.00709 0.00091 111 2S 0.00184 0.00059 0.00293 -0.00584 0.00113 112 11 H 1S 0.00117 -0.00022 0.00372 0.00709 -0.00091 113 2S 0.00185 0.00058 0.00293 0.00584 -0.00113 46 47 48 49 50 46 4 C 1S 2.05156 47 2S -0.05254 0.30197 48 2PX 0.00311 -0.00070 0.39423 49 2PY 0.00316 -0.00979 0.01476 0.39282 50 2PZ 0.00000 0.00000 0.00001 0.00000 0.41802 51 3S -0.20609 0.30845 -0.02672 0.07692 -0.00001 52 3PX -0.00315 0.00444 0.16579 0.01955 0.00001 53 3PY -0.00810 0.00193 -0.00323 0.20318 0.00001 54 3PZ 0.00000 -0.00001 0.00001 -0.00001 0.21715 55 4XX -0.01602 -0.00454 0.01585 -0.00439 -0.00001 56 4YY -0.01618 -0.00467 -0.00685 0.01569 -0.00001 57 4ZZ -0.01889 0.00179 -0.01271 -0.01528 0.00002 58 4XY -0.00212 0.00437 -0.00114 -0.01000 -0.00001 59 4XZ 0.00000 0.00000 -0.00001 -0.00001 -0.01762 60 4YZ 0.00000 0.00000 -0.00001 -0.00001 -0.01411 61 5 C 1S 0.01253 -0.02490 0.02077 -0.07671 0.00001 62 2S -0.02510 0.04428 -0.04480 0.16995 -0.00002 63 2PX -0.01359 0.02526 -0.00718 0.08036 -0.00001 64 2PY 0.05506 -0.10227 0.07910 -0.28612 0.00004 65 2PZ 0.00000 0.00001 -0.00001 0.00003 0.04575 66 3S 0.00487 0.01403 -0.05962 0.14668 -0.00002 67 3PX -0.00124 0.00511 0.00569 0.02379 0.00000 68 3PY -0.01230 0.00777 -0.00118 -0.02703 0.00001 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00347 70 4XX 0.00439 -0.00881 0.01088 -0.01897 0.00000 71 4YY -0.00814 0.01348 -0.00810 0.00953 0.00000 72 4ZZ 0.00049 -0.00173 -0.00076 -0.00203 0.00000 73 4XY 0.00472 -0.00828 -0.00761 -0.01634 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00423 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01390 76 6 O 1S 0.00050 -0.00126 -0.00599 0.00011 0.00000 77 2S -0.00192 0.00388 0.01209 -0.00184 0.00000 78 2PX -0.00055 -0.00747 -0.01382 0.00158 0.00000 79 2PY 0.01163 -0.01686 -0.04779 -0.00373 0.00001 80 2PZ 0.00000 -0.00001 -0.00003 0.00000 0.00941 81 3S 0.00238 -0.00184 0.03821 0.00049 -0.00002 82 3PX -0.00219 -0.00137 -0.01331 0.00422 0.00000 83 3PY 0.00776 -0.01244 -0.03827 -0.00678 0.00001 84 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00814 85 4XX 0.00012 -0.00012 -0.00147 -0.00125 0.00000 86 4YY -0.00047 0.00030 -0.00139 0.00014 0.00000 87 4ZZ -0.00025 -0.00001 -0.00104 -0.00083 0.00000 88 4XY -0.00013 0.00030 0.00084 -0.00032 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00015 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 91 7 O 1S -0.00219 0.00479 -0.00822 0.00772 0.00000 92 2S 0.00482 -0.01064 0.01767 -0.02175 0.00000 93 2PX 0.00220 -0.00613 0.00646 -0.01970 0.00000 94 2PY -0.02981 0.05144 -0.05493 0.10693 -0.00002 95 2PZ 0.00000 0.00000 0.00001 -0.00001 -0.05275 96 3S 0.00438 -0.00830 0.04280 -0.01654 0.00000 97 3PX -0.00075 0.00094 0.00732 0.00035 0.00000 98 3PY -0.02007 0.03679 -0.04540 0.08254 -0.00002 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04159 100 4XX 0.00057 -0.00089 -0.00154 -0.00239 0.00000 101 4YY -0.00030 0.00043 -0.00170 0.00113 0.00000 102 4ZZ -0.00062 0.00062 -0.00091 0.00009 0.00000 103 4XY -0.00034 0.00086 -0.00047 -0.00098 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00154 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00023 106 8 H 1S 0.00785 -0.01943 -0.02937 0.00938 0.01968 107 2S 0.00769 -0.01717 -0.04623 0.01067 0.03094 108 9 H 1S 0.00785 -0.01943 -0.02938 0.00939 -0.01967 109 2S 0.00769 -0.01717 -0.04625 0.01069 -0.03091 110 10 H 1S -0.05435 0.10570 -0.10272 -0.11774 0.21676 111 2S -0.00642 0.02351 -0.07533 -0.09441 0.16044 112 11 H 1S -0.05436 0.10571 -0.10283 -0.11784 -0.21666 113 2S -0.00642 0.02352 -0.07541 -0.09449 -0.16036 51 52 53 54 55 51 3S 0.44846 52 3PX 0.01486 0.08117 53 3PY 0.08101 0.00773 0.11948 54 3PZ -0.00002 0.00000 0.00000 0.11538 55 4XX -0.00684 0.00543 -0.00263 -0.00001 0.00114 56 4YY -0.00247 -0.00199 0.00683 0.00000 -0.00034 57 4ZZ 0.00197 -0.00570 -0.00701 0.00001 -0.00023 58 4XY 0.00314 -0.00151 -0.00474 0.00000 -0.00002 59 4XZ 0.00000 0.00000 0.00000 -0.00948 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00762 0.00000 61 5 C 1S 0.01325 0.00593 -0.01452 0.00000 0.00189 62 2S 0.00137 -0.00770 0.04778 -0.00001 -0.00488 63 2PX 0.05648 0.01813 0.04211 -0.00001 -0.00572 64 2PY -0.16659 0.02594 -0.15472 0.00003 0.00731 65 2PZ 0.00001 -0.00001 0.00001 0.01226 0.00000 66 3S 0.00143 -0.01615 0.05372 -0.00001 -0.00497 67 3PX 0.00366 0.00517 0.00756 0.00000 -0.00095 68 3PY 0.06315 0.00119 0.00964 0.00000 0.00006 69 3PZ 0.00000 0.00000 0.00000 -0.00403 0.00000 70 4XX -0.02407 0.00306 -0.01382 0.00000 0.00078 71 4YY 0.02944 -0.00207 0.01044 0.00000 -0.00069 72 4ZZ 0.00377 -0.00027 0.00166 0.00000 0.00001 73 4XY -0.02126 -0.00416 -0.01201 0.00000 -0.00008 74 4XZ 0.00000 0.00000 0.00000 0.00458 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00736 0.00000 76 6 O 1S 0.00009 -0.00376 0.00227 0.00000 -0.00004 77 2S 0.00326 0.00939 -0.00617 0.00000 0.00013 78 2PX 0.02166 -0.00176 0.00801 0.00001 0.00072 79 2PY -0.14445 -0.08415 -0.01311 0.00003 0.00040 80 2PZ -0.00003 -0.00004 -0.00001 -0.00279 0.00000 81 3S -0.01467 0.01987 -0.00964 -0.00001 0.00060 82 3PX 0.02654 -0.00021 0.00894 0.00000 0.00017 83 3PY -0.09584 -0.05871 -0.01100 0.00002 0.00022 84 3PZ -0.00002 -0.00003 -0.00001 -0.00168 0.00000 85 4XX -0.00242 -0.00119 -0.00083 0.00000 -0.00008 86 4YY 0.00438 0.00042 0.00086 0.00000 0.00002 87 4ZZ -0.00094 -0.00100 -0.00035 0.00000 0.00003 88 4XY 0.00473 0.00228 0.00012 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00021 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00027 0.00000 91 7 O 1S 0.00160 -0.00064 -0.00078 0.00000 -0.00070 92 2S -0.00829 -0.00184 -0.00071 0.00000 0.00167 93 2PX 0.00083 0.00977 -0.01877 -0.00001 0.00175 94 2PY 0.28678 0.01249 0.13083 -0.00005 -0.00800 95 2PZ -0.00003 -0.00003 -0.00003 -0.05637 0.00000 96 3S -0.00463 0.00967 0.00433 0.00000 0.00133 97 3PX 0.01366 0.01021 -0.00309 -0.00001 0.00050 98 3PY 0.19068 0.00439 0.09080 -0.00003 -0.00553 99 3PZ -0.00002 -0.00002 -0.00002 -0.04103 0.00000 100 4XX 0.00007 0.00031 -0.00175 0.00000 0.00000 101 4YY -0.00327 -0.00155 -0.00061 0.00000 0.00006 102 4ZZ 0.00308 0.00003 0.00099 0.00000 -0.00008 103 4XY 0.00923 0.00096 0.00277 0.00000 -0.00022 104 4XZ 0.00000 0.00000 0.00000 -0.00231 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00064 0.00000 106 8 H 1S -0.02481 -0.01267 0.01038 0.01925 0.00170 107 2S -0.00911 -0.01284 0.00976 0.02409 -0.00111 108 9 H 1S -0.02481 -0.01269 0.01038 -0.01924 0.00170 109 2S -0.00911 -0.01286 0.00976 -0.02408 -0.00110 110 10 H 1S 0.09358 -0.04595 -0.05526 0.11387 -0.00401 111 2S 0.00262 -0.03653 -0.04793 0.08392 -0.00216 112 11 H 1S 0.09358 -0.04601 -0.05532 -0.11382 -0.00400 113 2S 0.00261 -0.03657 -0.04797 -0.08387 -0.00216 56 57 58 59 60 56 4YY 0.00121 57 4ZZ -0.00029 0.00118 58 4XY -0.00053 0.00047 0.00080 59 4XZ 0.00000 0.00000 0.00000 0.00111 60 4YZ 0.00000 0.00000 0.00000 0.00058 0.00071 61 5 C 1S -0.00734 0.00230 0.00353 0.00000 0.00000 62 2S 0.01385 -0.00571 -0.00748 0.00000 0.00000 63 2PX 0.00504 -0.00236 0.00466 0.00000 0.00000 64 2PY -0.01027 0.00823 0.00723 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00352 0.00652 66 3S 0.01002 -0.00415 -0.00574 0.00000 0.00000 67 3PX 0.00172 -0.00113 0.00027 0.00000 0.00000 68 3PY -0.00370 0.00231 0.00303 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00098 0.00406 70 4XX -0.00035 0.00012 0.00030 0.00000 0.00000 71 4YY -0.00016 0.00024 0.00042 0.00000 0.00000 72 4ZZ -0.00051 0.00017 0.00022 0.00000 0.00000 73 4XY 0.00000 0.00067 0.00042 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00002 -0.00042 75 4YZ 0.00000 0.00000 0.00000 0.00056 0.00080 76 6 O 1S 0.00001 0.00019 0.00011 0.00000 0.00000 77 2S -0.00015 -0.00010 -0.00065 0.00000 0.00000 78 2PX -0.00088 -0.00142 0.00123 0.00000 0.00000 79 2PY -0.00038 0.00199 0.00509 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00271 -0.00115 81 3S -0.00025 -0.00164 0.00114 0.00000 0.00000 82 3PX -0.00049 -0.00060 -0.00013 0.00000 0.00000 83 3PY -0.00025 0.00178 0.00356 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00215 -0.00096 85 4XX 0.00005 0.00020 -0.00013 0.00000 0.00000 86 4YY -0.00003 0.00002 -0.00011 0.00000 0.00000 87 4ZZ -0.00003 0.00005 0.00000 0.00000 0.00000 88 4XY -0.00001 0.00000 -0.00009 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00008 0.00003 90 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 91 7 O 1S -0.00025 -0.00002 0.00025 0.00000 0.00000 92 2S 0.00046 0.00035 -0.00068 0.00000 0.00000 93 2PX 0.00010 0.00091 -0.00408 0.00000 0.00000 94 2PY -0.00076 0.00124 0.00576 0.00000 0.00000 95 2PZ 0.00000 -0.00001 0.00000 -0.00015 0.01107 96 3S 0.00038 -0.00082 0.00182 0.00000 0.00000 97 3PX 0.00025 0.00000 -0.00191 0.00000 0.00000 98 3PY 0.00033 0.00059 0.00265 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00025 0.00694 100 4XX 0.00005 0.00018 -0.00021 0.00000 0.00000 101 4YY 0.00005 -0.00005 -0.00024 0.00000 0.00000 102 4ZZ -0.00010 0.00007 0.00009 0.00000 0.00000 103 4XY -0.00031 0.00019 0.00052 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00007 0.00065 105 4YZ 0.00000 0.00000 0.00000 0.00008 -0.00025 106 8 H 1S 0.00116 -0.00021 -0.00372 -0.00709 -0.00091 107 2S 0.00184 0.00059 -0.00293 -0.00584 -0.00113 108 9 H 1S 0.00117 -0.00022 -0.00372 0.00709 0.00091 109 2S 0.00185 0.00058 -0.00293 0.00584 0.00113 110 10 H 1S -0.00409 0.00845 0.00508 -0.00969 -0.00773 111 2S -0.00258 0.00596 0.00341 -0.00772 -0.00600 112 11 H 1S -0.00408 0.00843 0.00509 0.00969 0.00773 113 2S -0.00257 0.00595 0.00342 0.00772 0.00600 61 62 63 64 65 61 5 C 1S 2.05361 62 2S -0.07546 0.37312 63 2PX 0.01085 -0.02065 0.40304 64 2PY 0.01370 -0.02928 -0.05254 0.41480 65 2PZ 0.00000 0.00000 0.00000 -0.00001 0.29225 66 3S -0.11209 0.21570 0.02435 -0.06433 -0.00001 67 3PX -0.03836 0.05608 0.01436 0.02423 0.00000 68 3PY 0.04540 -0.06937 0.01587 0.05004 0.00001 69 3PZ 0.00000 0.00000 -0.00001 0.00001 0.14919 70 4XX -0.01419 -0.00535 -0.00048 0.01372 0.00000 71 4YY -0.01334 -0.00934 0.01458 -0.00949 0.00000 72 4ZZ -0.00872 -0.02125 0.00515 -0.00683 0.00000 73 4XY 0.00256 -0.00670 0.02203 0.00714 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01259 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00953 76 6 O 1S 0.00076 -0.00234 -0.00634 -0.00165 0.00000 77 2S -0.00481 0.00909 0.00715 0.00559 0.00000 78 2PX 0.01055 -0.03716 -0.04718 -0.02741 0.00001 79 2PY -0.00200 -0.00013 0.01723 0.03597 0.00001 80 2PZ 0.00000 -0.00001 -0.00001 0.00000 -0.03234 81 3S 0.01355 -0.01106 0.05929 0.00153 -0.00001 82 3PX 0.00379 -0.01902 -0.04239 -0.02123 0.00001 83 3PY -0.00287 0.00263 0.01103 0.03022 0.00001 84 3PZ 0.00000 0.00000 -0.00001 0.00000 -0.02203 85 4XX -0.00155 0.00247 -0.00095 0.00212 0.00000 86 4YY -0.00075 -0.00040 -0.00483 -0.00127 0.00000 87 4ZZ -0.00107 0.00037 -0.00281 0.00076 0.00000 88 4XY 0.00036 -0.00036 -0.00055 -0.00073 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00161 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00085 91 7 O 1S 0.01414 -0.01713 0.04597 -0.02359 0.00000 92 2S -0.02460 0.02998 -0.10097 0.05308 -0.00001 93 2PX -0.10525 0.23667 -0.28763 0.20870 -0.00003 94 2PY 0.03742 -0.07702 0.22069 0.04271 0.00002 95 2PZ 0.00000 0.00001 -0.00003 0.00002 0.34755 96 3S -0.01990 -0.02816 -0.00122 0.02467 0.00001 97 3PX -0.06180 0.12509 -0.13439 0.10637 -0.00001 98 3PY 0.01346 -0.02400 0.11482 0.02012 0.00001 99 3PZ 0.00000 0.00001 -0.00002 0.00001 0.20909 100 4XX -0.00699 0.01654 -0.01341 0.01676 0.00000 101 4YY 0.00303 -0.00262 -0.00312 -0.01043 0.00000 102 4ZZ 0.00444 -0.00543 0.00581 -0.00240 0.00000 103 4XY 0.00569 -0.01152 0.01575 0.00357 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.02192 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00992 106 8 H 1S -0.00470 0.01369 0.00789 -0.01500 0.00713 107 2S -0.00639 0.01601 0.01185 -0.01801 0.00776 108 9 H 1S -0.00471 0.01370 0.00790 -0.01502 -0.00712 109 2S -0.00639 0.01602 0.01187 -0.01804 -0.00776 110 10 H 1S 0.00808 -0.02277 -0.00669 0.02981 0.01066 111 2S 0.01247 -0.02802 -0.00258 0.04586 0.00122 112 11 H 1S 0.00808 -0.02277 -0.00668 0.02981 -0.01066 113 2S 0.01247 -0.02802 -0.00257 0.04586 -0.00122 66 67 68 69 70 66 3S 0.15857 67 3PX 0.03285 0.03283 68 3PY -0.03789 -0.00041 0.05855 69 3PZ 0.00000 0.00000 0.00000 0.07722 70 4XX -0.00994 -0.00084 -0.00812 0.00000 0.00434 71 4YY -0.00054 -0.00039 0.01109 0.00000 -0.00299 72 4ZZ -0.00855 -0.00336 0.00427 0.00000 -0.00054 73 4XY -0.00268 -0.00656 -0.00592 0.00000 0.00212 74 4XZ 0.00000 0.00000 0.00000 -0.00665 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00562 0.00000 76 6 O 1S -0.00048 -0.00196 0.00296 0.00000 -0.00027 77 2S 0.00130 -0.00314 -0.00506 0.00000 0.00043 78 2PX -0.04611 0.02821 -0.02248 0.00000 0.00219 79 2PY 0.02959 0.03432 -0.00058 0.00000 -0.00095 80 2PZ 0.00001 0.00000 0.00001 -0.02441 0.00000 81 3S -0.01447 0.01720 -0.01719 0.00000 0.00509 82 3PX -0.02445 0.01079 -0.00950 0.00000 -0.00045 83 3PY 0.02092 0.01763 0.00311 0.00000 -0.00094 84 3PZ 0.00001 0.00000 0.00000 -0.01633 0.00000 85 4XX 0.00263 -0.00191 0.00130 0.00000 -0.00009 86 4YY -0.00101 -0.00147 0.00052 0.00000 -0.00032 87 4ZZ 0.00010 0.00038 -0.00036 0.00000 -0.00004 88 4XY -0.00109 -0.00247 0.00097 0.00000 -0.00003 89 4XZ 0.00000 0.00000 0.00000 0.00127 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00064 0.00000 91 7 O 1S 0.02011 -0.00430 -0.00238 0.00000 -0.01056 92 2S -0.06320 0.02733 -0.00149 0.00000 0.01817 93 2PX 0.12983 0.06160 0.02390 0.00000 -0.01744 94 2PY -0.01558 0.06453 0.16915 0.00001 -0.03156 95 2PZ 0.00001 0.00000 0.00000 0.18174 0.00000 96 3S -0.10555 0.03844 -0.00437 0.00000 0.02632 97 3PX 0.07290 0.03895 0.01640 0.00000 -0.01069 98 3PY 0.00481 0.04332 0.10572 0.00000 -0.02197 99 3PZ 0.00001 0.00000 0.00000 0.10968 0.00000 100 4XX 0.01007 0.00367 0.00265 0.00000 -0.00137 101 4YY 0.00021 -0.00471 -0.00399 0.00000 0.00012 102 4ZZ -0.00177 -0.00160 0.00177 0.00000 -0.00035 103 4XY -0.00570 0.00115 0.00752 0.00000 -0.00070 104 4XZ 0.00000 0.00000 0.00000 0.01139 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00510 0.00000 106 8 H 1S 0.02163 -0.00335 -0.00544 0.00272 -0.00137 107 2S 0.02071 0.00134 -0.00579 0.00252 -0.00151 108 9 H 1S 0.02164 -0.00335 -0.00545 -0.00272 -0.00137 109 2S 0.02072 0.00135 -0.00580 -0.00252 -0.00151 110 10 H 1S -0.02296 -0.00464 0.01358 -0.00497 -0.00056 111 2S -0.02244 -0.00460 0.00597 -0.00724 0.00271 112 11 H 1S -0.02297 -0.00464 0.01358 0.00497 -0.00056 113 2S -0.02245 -0.00460 0.00596 0.00723 0.00271 71 72 73 74 75 71 4YY 0.00390 72 4ZZ 0.00126 0.00172 73 4XY -0.00108 0.00021 0.00586 74 4XZ 0.00000 0.00000 0.00000 0.00307 75 4YZ 0.00000 0.00000 0.00000 -0.00022 0.00096 76 6 O 1S 0.00038 0.00026 -0.00037 0.00000 0.00000 77 2S -0.00039 -0.00033 0.00104 0.00000 0.00000 78 2PX -0.00242 -0.00150 -0.00454 0.00000 0.00000 79 2PY 0.00141 -0.00044 0.00380 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00835 -0.00325 81 3S -0.00266 -0.00007 0.00186 -0.00001 0.00000 82 3PX -0.00047 -0.00062 -0.00378 0.00000 0.00000 83 3PY 0.00134 -0.00038 0.00358 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00718 -0.00256 85 4XX 0.00003 0.00006 0.00008 0.00000 0.00000 86 4YY 0.00016 -0.00003 -0.00010 0.00000 0.00000 87 4ZZ -0.00004 -0.00010 -0.00002 0.00000 0.00000 88 4XY 0.00004 0.00009 0.00003 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00019 0.00011 90 4YZ 0.00000 0.00000 0.00000 0.00020 0.00007 91 7 O 1S 0.00362 0.00482 0.00929 0.00000 0.00000 92 2S -0.00859 -0.01057 -0.01787 0.00000 0.00000 93 2PX -0.00461 -0.01441 -0.03060 0.00000 0.00000 94 2PY 0.04155 0.00932 -0.03072 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.03482 0.01222 96 3S -0.00836 -0.00816 -0.01589 0.00000 0.00000 97 3PX -0.00102 -0.00693 -0.01772 0.00000 0.00000 98 3PY 0.02635 0.00472 -0.02235 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.02352 0.00730 100 4XX 0.00003 -0.00093 -0.00140 0.00000 0.00000 101 4YY -0.00045 0.00034 0.00131 0.00000 0.00000 102 4ZZ 0.00060 0.00048 0.00044 0.00000 0.00000 103 4XY 0.00172 0.00079 -0.00029 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00178 0.00077 105 4YZ 0.00000 0.00000 0.00000 0.00091 -0.00029 106 8 H 1S 0.00011 0.00056 0.00120 0.00084 -0.00062 107 2S 0.00022 0.00037 0.00043 0.00261 -0.00065 108 9 H 1S 0.00011 0.00056 0.00120 -0.00084 0.00061 109 2S 0.00023 0.00037 0.00043 -0.00261 0.00065 110 10 H 1S 0.00452 0.00018 0.00345 0.00265 -0.00776 111 2S 0.00003 0.00034 0.00563 0.00058 -0.00632 112 11 H 1S 0.00452 0.00018 0.00346 -0.00265 0.00776 113 2S 0.00003 0.00034 0.00564 -0.00058 0.00631 76 77 78 79 80 76 6 O 1S 2.07861 77 2S -0.18287 0.50554 78 2PX -0.04049 0.08484 0.63571 79 2PY -0.01712 0.03853 -0.06926 0.77765 80 2PZ -0.00001 0.00002 -0.00003 0.00002 0.57938 81 3S -0.23824 0.58631 0.24517 0.09359 0.00009 82 3PX -0.03525 0.06841 0.34818 -0.07206 -0.00003 83 3PY -0.01331 0.02685 -0.08269 0.49368 0.00000 84 3PZ -0.00001 0.00002 -0.00003 0.00001 0.36949 85 4XX -0.01057 -0.01106 -0.04198 0.00813 0.00000 86 4YY -0.01156 -0.01103 0.00912 -0.02210 0.00000 87 4ZZ -0.01390 -0.00646 0.00625 0.00481 -0.00001 88 4XY 0.00073 -0.00042 -0.00911 -0.03097 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03313 90 4YZ 0.00000 0.00000 0.00000 -0.00001 -0.01563 91 7 O 1S 0.00019 0.00038 -0.00375 0.00172 0.00000 92 2S 0.00038 0.00055 0.00208 -0.00975 0.00000 93 2PX 0.00375 -0.00208 0.02882 -0.01836 0.00000 94 2PY 0.00172 -0.00975 0.01836 -0.01432 0.00000 95 2PZ 0.00000 0.00000 -0.00001 -0.00001 0.05177 96 3S -0.00409 -0.00088 0.04824 0.01246 -0.00001 97 3PX 0.00101 -0.00098 0.03015 -0.01288 -0.00001 98 3PY 0.00175 -0.00613 0.01188 -0.01417 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00001 0.04455 100 4XX 0.00029 0.00035 -0.00187 -0.00185 0.00000 101 4YY 0.00025 0.00026 -0.00267 -0.00147 0.00000 102 4ZZ 0.00024 0.00003 -0.00247 -0.00160 0.00000 103 4XY -0.00001 -0.00031 -0.00061 0.00092 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00117 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00135 106 8 H 1S 0.00119 -0.00132 -0.00196 0.01219 0.04328 107 2S -0.00161 0.00442 0.01114 -0.01205 0.02815 108 9 H 1S 0.00119 -0.00133 -0.00194 0.01223 -0.04327 109 2S -0.00161 0.00442 0.01118 -0.01202 -0.02813 110 10 H 1S 0.00106 -0.00158 0.00189 0.01238 0.01144 111 2S 0.00096 -0.00194 -0.00262 0.02509 0.02337 112 11 H 1S 0.00106 -0.00158 0.00189 0.01240 -0.01143 113 2S 0.00096 -0.00195 -0.00260 0.02512 -0.02336 81 82 83 84 85 81 3S 0.74415 82 3PX 0.14976 0.19533 83 3PY 0.04942 -0.06614 0.31763 84 3PZ 0.00006 -0.00003 0.00000 0.23755 85 4XX -0.02247 -0.02312 0.00754 0.00000 0.00311 86 4YY -0.01365 0.00582 -0.01416 0.00000 -0.00049 87 4ZZ -0.00584 0.00305 0.00258 -0.00001 -0.00015 88 4XY -0.00581 -0.00347 -0.01847 0.00000 0.00038 89 4XZ -0.00001 0.00000 0.00000 -0.02082 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00990 0.00000 91 7 O 1S -0.00409 -0.00101 0.00175 0.00000 0.00029 92 2S -0.00088 0.00098 -0.00613 0.00000 0.00035 93 2PX -0.04824 0.03015 -0.01188 0.00000 0.00187 94 2PY 0.01246 0.01288 -0.01417 0.00000 -0.00185 95 2PZ 0.00003 -0.00001 -0.00002 0.04455 0.00000 96 3S 0.04298 0.01664 0.00127 -0.00001 -0.00362 97 3PX -0.01664 0.02331 -0.01050 0.00000 0.00004 98 3PY 0.00127 0.01050 -0.01213 0.00000 -0.00079 99 3PZ 0.00002 -0.00001 -0.00001 0.03711 0.00000 100 4XX -0.00362 -0.00004 -0.00079 0.00000 0.00032 101 4YY -0.00189 -0.00108 -0.00054 0.00000 0.00015 102 4ZZ -0.00038 -0.00125 -0.00084 0.00000 0.00011 103 4XY 0.00185 -0.00072 0.00047 0.00000 -0.00006 104 4XZ 0.00000 0.00000 0.00000 0.00119 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00116 0.00000 106 8 H 1S -0.00628 0.00099 0.00719 0.03115 0.00081 107 2S 0.00473 0.00886 -0.01024 0.01911 -0.00011 108 9 H 1S -0.00630 0.00100 0.00722 -0.03114 0.00081 109 2S 0.00474 0.00889 -0.01022 -0.01909 -0.00011 110 10 H 1S -0.00898 0.00177 0.01075 0.00900 0.00052 111 2S -0.00420 -0.00293 0.01885 0.01782 0.00070 112 11 H 1S -0.00898 0.00177 0.01076 -0.00899 0.00052 113 2S -0.00420 -0.00292 0.01888 -0.01782 0.00069 86 87 88 89 90 86 4YY 0.00129 87 4ZZ 0.00029 0.00039 88 4XY 0.00078 -0.00038 0.00160 89 4XZ 0.00000 0.00000 0.00000 0.00194 90 4YZ 0.00000 0.00000 0.00000 0.00091 0.00043 91 7 O 1S 0.00025 0.00024 0.00001 0.00000 0.00000 92 2S 0.00026 0.00003 0.00031 0.00000 0.00000 93 2PX 0.00267 0.00247 -0.00061 0.00000 0.00000 94 2PY -0.00147 -0.00160 -0.00092 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00117 -0.00135 96 3S -0.00189 -0.00038 -0.00185 0.00000 0.00000 97 3PX 0.00108 0.00125 -0.00072 0.00000 0.00000 98 3PY -0.00054 -0.00084 -0.00047 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00119 -0.00116 100 4XX 0.00015 0.00011 0.00006 0.00000 0.00000 101 4YY 0.00016 0.00000 0.00019 0.00000 0.00000 102 4ZZ 0.00000 -0.00008 0.00012 0.00000 0.00000 103 4XY -0.00019 -0.00012 -0.00005 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 105 4YZ 0.00000 0.00000 0.00000 0.00003 0.00003 106 8 H 1S -0.00017 0.00044 -0.00121 -0.00180 -0.00031 107 2S -0.00006 0.00019 -0.00068 -0.00134 -0.00015 108 9 H 1S -0.00017 0.00045 -0.00121 0.00180 0.00031 109 2S -0.00006 0.00019 -0.00069 0.00134 0.00014 110 10 H 1S 0.00030 0.00048 -0.00013 -0.00035 -0.00007 111 2S -0.00035 0.00032 -0.00050 -0.00084 -0.00037 112 11 H 1S 0.00030 0.00048 -0.00013 0.00035 0.00007 113 2S -0.00035 0.00032 -0.00050 0.00084 0.00037 91 92 93 94 95 91 7 O 1S 2.07861 92 2S -0.18287 0.50554 93 2PX 0.04049 -0.08484 0.63571 94 2PY -0.01712 0.03853 0.06926 0.77765 95 2PZ 0.00000 -0.00001 0.00000 -0.00001 0.57938 96 3S -0.23824 0.58631 -0.24517 0.09359 -0.00001 97 3PX 0.03525 -0.06841 0.34818 0.07206 0.00000 98 3PY -0.01331 0.02685 0.08269 0.49368 -0.00001 99 3PZ 0.00000 0.00000 -0.00001 -0.00001 0.36949 100 4XX -0.01057 -0.01106 0.04198 0.00813 0.00000 101 4YY -0.01156 -0.01103 -0.00912 -0.02210 0.00000 102 4ZZ -0.01390 -0.00646 -0.00625 0.00481 0.00000 103 4XY -0.00073 0.00042 -0.00911 0.03097 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.03313 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01563 106 8 H 1S 0.00106 -0.00158 -0.00189 0.01238 -0.01144 107 2S 0.00096 -0.00194 0.00261 0.02509 -0.02337 108 9 H 1S 0.00106 -0.00158 -0.00189 0.01239 0.01143 109 2S 0.00096 -0.00195 0.00261 0.02512 0.02336 110 10 H 1S 0.00119 -0.00133 0.00195 0.01220 -0.04329 111 2S -0.00161 0.00442 -0.01115 -0.01203 -0.02816 112 11 H 1S 0.00119 -0.00133 0.00194 0.01222 0.04327 113 2S -0.00161 0.00442 -0.01117 -0.01203 0.02812 96 97 98 99 100 96 3S 0.74415 97 3PX -0.14976 0.19533 98 3PY 0.04942 0.06614 0.31763 99 3PZ -0.00001 -0.00001 0.00000 0.23755 100 4XX -0.02247 0.02312 0.00754 0.00000 0.00311 101 4YY -0.01365 -0.00582 -0.01416 0.00000 -0.00049 102 4ZZ -0.00584 -0.00305 0.00258 0.00000 -0.00015 103 4XY 0.00581 -0.00347 0.01847 0.00000 -0.00038 104 4XZ 0.00000 0.00000 0.00000 0.02082 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00990 0.00000 106 8 H 1S -0.00898 -0.00177 0.01075 -0.00900 0.00052 107 2S -0.00420 0.00292 0.01886 -0.01782 0.00070 108 9 H 1S -0.00897 -0.00177 0.01076 0.00899 0.00052 109 2S -0.00420 0.00292 0.01887 0.01781 0.00069 110 10 H 1S -0.00629 -0.00100 0.00720 -0.03116 0.00081 111 2S 0.00473 -0.00887 -0.01023 -0.01911 -0.00011 112 11 H 1S -0.00629 -0.00100 0.00721 0.03114 0.00081 113 2S 0.00474 -0.00888 -0.01023 0.01908 -0.00011 101 102 103 104 105 101 4YY 0.00129 102 4ZZ 0.00029 0.00039 103 4XY -0.00078 0.00038 0.00160 104 4XZ 0.00000 0.00000 0.00000 0.00194 105 4YZ 0.00000 0.00000 0.00000 -0.00091 0.00043 106 8 H 1S 0.00030 0.00048 0.00013 -0.00035 0.00007 107 2S -0.00035 0.00032 0.00050 -0.00084 0.00037 108 9 H 1S 0.00030 0.00048 0.00013 0.00035 -0.00007 109 2S -0.00035 0.00032 0.00050 0.00084 -0.00037 110 10 H 1S -0.00017 0.00045 0.00121 -0.00180 0.00031 111 2S -0.00006 0.00019 0.00068 -0.00134 0.00015 112 11 H 1S -0.00017 0.00044 0.00121 0.00180 -0.00031 113 2S -0.00006 0.00019 0.00069 0.00134 -0.00014 106 107 108 109 110 106 8 H 1S 0.21000 107 2S 0.13973 0.10520 108 9 H 1S -0.01811 -0.03170 0.21000 109 2S -0.03170 -0.02775 0.13972 0.10519 110 10 H 1S 0.01662 0.02449 -0.02563 -0.02346 0.21000 111 2S 0.02449 0.02525 -0.02346 -0.02001 0.13973 112 11 H 1S -0.02563 -0.02346 0.01661 0.02447 -0.01811 113 2S -0.02346 -0.02001 0.02447 0.02522 -0.03170 111 112 113 111 2S 0.10519 112 11 H 1S -0.03170 0.21000 113 2S -0.02775 0.13973 0.10520 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.07695 2 2S -0.04258 0.51372 3 2PX 0.00000 0.00000 0.57049 4 2PY 0.00000 0.00000 0.00000 0.72541 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.73526 6 3S -0.04317 0.47860 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.15416 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22585 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.25586 10 4XX -0.00061 0.00181 0.00000 0.00000 0.00000 11 4YY -0.00038 -0.00693 0.00000 0.00000 0.00000 12 4ZZ -0.00042 -0.00481 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 -0.00002 -0.00027 -0.00015 0.00000 17 2S -0.00006 0.00084 0.01271 0.00710 0.00000 18 2PX -0.00045 0.00823 0.02637 0.02063 0.00000 19 2PY -0.00024 0.00494 0.02099 0.00340 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00594 21 3S 0.00061 -0.01016 0.00883 0.00273 0.00000 22 3PX 0.00149 -0.01826 0.00056 0.00868 0.00000 23 3PY 0.00004 -0.00146 -0.00120 0.00362 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00817 25 4XX -0.00007 0.00157 0.00082 0.00473 0.00000 26 4YY 0.00000 0.00004 -0.00008 -0.00059 0.00000 27 4ZZ 0.00000 -0.00013 -0.00032 -0.00017 0.00000 28 4XY -0.00019 0.00347 0.00608 0.00083 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00266 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00001 -0.00001 -0.00010 0.00000 33 2PX 0.00000 0.00000 0.00000 -0.00002 0.00000 34 2PY 0.00000 -0.00009 -0.00011 -0.00048 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 36 3S 0.00000 -0.00020 -0.00123 -0.00519 0.00000 37 3PX -0.00001 0.00016 0.00003 0.00053 0.00000 38 3PY 0.00004 -0.00094 -0.00227 -0.00786 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00001 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 -0.00001 -0.00001 -0.00010 0.00000 48 2PX 0.00000 0.00000 0.00000 -0.00002 0.00000 49 2PY 0.00000 -0.00009 -0.00011 -0.00048 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 51 3S 0.00000 -0.00020 -0.00123 -0.00519 0.00000 52 3PX -0.00001 0.00016 0.00003 0.00053 0.00000 53 3PY 0.00004 -0.00094 -0.00227 -0.00786 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 57 4ZZ 0.00000 0.00000 0.00000 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 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00002 -0.00027 -0.00015 0.00000 62 2S -0.00006 0.00084 0.01271 0.00710 0.00000 63 2PX -0.00045 0.00823 0.02637 0.02063 0.00000 64 2PY -0.00024 0.00494 0.02099 0.00340 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00594 66 3S 0.00061 -0.01016 0.00883 0.00273 0.00000 67 3PX 0.00149 -0.01826 0.00056 0.00868 0.00000 68 3PY 0.00004 -0.00146 -0.00120 0.00362 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00817 70 4XX -0.00007 0.00157 0.00082 0.00473 0.00000 71 4YY 0.00000 0.00004 -0.00008 -0.00059 0.00000 72 4ZZ 0.00000 -0.00013 -0.00032 -0.00017 0.00000 73 4XY -0.00019 0.00347 0.00608 0.00083 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00266 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 76 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 78 2PX 0.00000 -0.00002 -0.00009 0.00000 0.00000 79 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 81 3S 0.00002 -0.00042 -0.00041 0.00028 0.00000 82 3PX 0.00010 -0.00197 -0.00441 0.00014 0.00000 83 3PY 0.00001 -0.00020 -0.00071 0.00032 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00118 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 93 2PX 0.00000 -0.00002 -0.00009 0.00000 0.00000 94 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 96 3S 0.00002 -0.00042 -0.00041 0.00028 0.00000 97 3PX 0.00010 -0.00197 -0.00441 0.00014 0.00000 98 3PY 0.00001 -0.00020 -0.00071 0.00032 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00118 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00003 0.00006 0.00018 -0.00008 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00003 0.00006 0.00018 -0.00008 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00003 0.00006 0.00018 -0.00008 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00003 0.00006 0.00018 -0.00008 6 7 8 9 10 6 3S 0.86195 7 3PX 0.00000 0.17404 8 3PY 0.00000 0.00000 0.28532 9 3PZ 0.00000 0.00000 0.00000 0.35678 10 4XX -0.00023 0.00000 0.00000 0.00000 0.00106 11 4YY -0.01587 0.00000 0.00000 0.00000 -0.00012 12 4ZZ -0.00701 0.00000 0.00000 0.00000 0.00010 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 0.00019 -0.00290 -0.00159 0.00000 -0.00009 17 2S -0.01063 0.02321 0.01399 0.00000 0.00121 18 2PX 0.00306 0.01538 0.02471 0.00000 -0.00127 19 2PY 0.00258 0.02432 -0.00273 0.00000 0.00179 20 2PZ 0.00000 0.00000 0.00000 0.01412 0.00000 21 3S -0.04259 0.01534 0.00365 0.00000 0.00087 22 3PX -0.05023 -0.00002 0.01192 0.00000 0.00006 23 3PY -0.01111 -0.00461 0.01453 0.00000 0.00088 24 3PZ 0.00000 0.00000 0.00000 0.01698 0.00000 25 4XX 0.00472 0.00168 0.00693 0.00000 -0.00013 26 4YY -0.00099 -0.00120 -0.00225 0.00000 0.00010 27 4ZZ -0.00072 -0.00155 -0.00093 0.00000 -0.00003 28 4XY 0.00433 0.00216 -0.00019 0.00000 -0.00017 29 4XZ 0.00000 0.00000 0.00000 0.00433 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00097 0.00000 31 3 C 1S 0.00001 0.00002 0.00011 0.00000 0.00000 32 2S -0.00044 -0.00043 -0.00288 0.00000 0.00000 33 2PX 0.00027 -0.00003 -0.00009 0.00000 0.00000 34 2PY -0.00265 -0.00204 -0.00825 0.00000 -0.00001 35 2PZ 0.00000 0.00000 0.00000 -0.00037 0.00000 36 3S -0.00135 -0.00636 -0.02291 0.00000 0.00005 37 3PX 0.00174 0.00065 0.00211 0.00000 -0.00002 38 3PY -0.00677 -0.00750 -0.02398 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00098 0.00000 40 4XX 0.00005 0.00001 -0.00007 0.00000 0.00000 41 4YY -0.00003 0.00003 0.00025 0.00000 0.00000 42 4ZZ 0.00002 0.00002 0.00004 0.00000 0.00000 43 4XY -0.00005 -0.00001 0.00008 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00009 0.00000 46 4 C 1S 0.00001 0.00002 0.00011 0.00000 0.00000 47 2S -0.00044 -0.00043 -0.00288 0.00000 0.00000 48 2PX 0.00027 -0.00003 -0.00009 0.00000 0.00000 49 2PY -0.00265 -0.00204 -0.00825 0.00000 -0.00001 50 2PZ 0.00000 0.00000 0.00000 -0.00037 0.00000 51 3S -0.00135 -0.00636 -0.02291 0.00000 0.00005 52 3PX 0.00174 0.00065 0.00211 0.00000 -0.00002 53 3PY -0.00677 -0.00750 -0.02398 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00098 0.00000 55 4XX 0.00005 0.00001 -0.00007 0.00000 0.00000 56 4YY -0.00003 0.00003 0.00025 0.00000 0.00000 57 4ZZ 0.00002 0.00002 0.00004 0.00000 0.00000 58 4XY -0.00005 -0.00001 0.00008 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00009 0.00000 61 5 C 1S 0.00019 -0.00290 -0.00159 0.00000 -0.00009 62 2S -0.01063 0.02321 0.01399 0.00000 0.00121 63 2PX 0.00306 0.01538 0.02471 0.00000 -0.00127 64 2PY 0.00258 0.02432 -0.00273 0.00000 0.00179 65 2PZ 0.00000 0.00000 0.00000 0.01412 0.00000 66 3S -0.04259 0.01534 0.00365 0.00000 0.00087 67 3PX -0.05023 -0.00002 0.01192 0.00000 0.00006 68 3PY -0.01111 -0.00461 0.01453 0.00000 0.00088 69 3PZ 0.00000 0.00000 0.00000 0.01698 0.00000 70 4XX 0.00472 0.00168 0.00693 0.00000 -0.00013 71 4YY -0.00099 -0.00120 -0.00225 0.00000 0.00010 72 4ZZ -0.00072 -0.00155 -0.00093 0.00000 -0.00003 73 4XY 0.00433 0.00216 -0.00019 0.00000 -0.00017 74 4XZ 0.00000 0.00000 0.00000 0.00433 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00097 0.00000 76 6 O 1S 0.00000 0.00003 0.00000 0.00000 0.00000 77 2S 0.00001 -0.00059 0.00003 0.00000 0.00001 78 2PX -0.00297 -0.00422 -0.00025 0.00000 0.00011 79 2PY -0.00056 -0.00097 0.00053 0.00000 0.00001 80 2PZ 0.00000 0.00000 0.00000 -0.00120 0.00000 81 3S -0.00226 -0.00147 0.00157 0.00000 -0.00022 82 3PX -0.01738 -0.01516 -0.00003 0.00000 0.00113 83 3PY -0.00321 -0.00400 0.00390 0.00000 0.00012 84 3PZ 0.00000 0.00000 0.00000 -0.00881 0.00000 85 4XX -0.00037 -0.00021 -0.00004 0.00000 0.00004 86 4YY 0.00017 0.00010 -0.00001 0.00000 0.00000 87 4ZZ 0.00004 -0.00001 -0.00001 0.00000 0.00000 88 4XY -0.00005 -0.00005 0.00001 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00012 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 91 7 O 1S 0.00000 0.00003 0.00000 0.00000 0.00000 92 2S 0.00001 -0.00059 0.00003 0.00000 0.00001 93 2PX -0.00297 -0.00422 -0.00025 0.00000 0.00011 94 2PY -0.00056 -0.00097 0.00053 0.00000 0.00001 95 2PZ 0.00000 0.00000 0.00000 -0.00120 0.00000 96 3S -0.00226 -0.00147 0.00157 0.00000 -0.00022 97 3PX -0.01738 -0.01517 -0.00003 0.00000 0.00113 98 3PY -0.00321 -0.00400 0.00390 0.00000 0.00012 99 3PZ 0.00000 0.00000 0.00000 -0.00881 0.00000 100 4XX -0.00037 -0.00021 -0.00004 0.00000 0.00004 101 4YY 0.00017 0.00010 -0.00001 0.00000 0.00000 102 4ZZ 0.00004 -0.00001 -0.00001 0.00000 0.00000 103 4XY -0.00005 -0.00005 0.00001 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00012 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 106 8 H 1S 0.00000 0.00001 0.00004 -0.00002 0.00000 107 2S 0.00010 0.00046 0.00134 -0.00061 0.00000 108 9 H 1S 0.00000 0.00001 0.00004 -0.00002 0.00000 109 2S 0.00010 0.00046 0.00134 -0.00061 0.00000 110 10 H 1S 0.00000 0.00001 0.00004 -0.00002 0.00000 111 2S 0.00010 0.00046 0.00134 -0.00061 0.00000 112 11 H 1S 0.00000 0.00001 0.00004 -0.00002 0.00000 113 2S 0.00010 0.00046 0.00134 -0.00061 0.00000 11 12 13 14 15 11 4YY 0.00270 12 4ZZ -0.00013 0.00064 13 4XY 0.00000 0.00000 0.00172 14 4XZ 0.00000 0.00000 0.00000 0.00028 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00219 16 2 C 1S -0.00005 0.00000 -0.00023 0.00000 0.00000 17 2S 0.00108 -0.00034 0.00243 0.00000 0.00000 18 2PX 0.00286 -0.00040 0.00243 0.00000 0.00000 19 2PY 0.00006 -0.00003 0.00020 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00086 0.00082 21 3S 0.00119 -0.00015 0.00075 0.00000 0.00000 22 3PX 0.00242 -0.00010 0.00005 0.00000 0.00000 23 3PY -0.00059 0.00066 0.00013 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00044 0.00041 25 4XX 0.00030 -0.00009 -0.00002 0.00000 0.00000 26 4YY -0.00005 0.00004 0.00000 0.00000 0.00000 27 4ZZ -0.00002 0.00002 -0.00007 0.00000 0.00000 28 4XY -0.00001 -0.00005 0.00018 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00007 0.00028 30 4YZ 0.00000 0.00000 0.00000 0.00003 0.00003 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S -0.00001 0.00000 0.00000 0.00000 0.00000 33 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00002 0.00000 0.00005 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00048 0.00010 -0.00007 0.00000 0.00000 37 3PX -0.00002 -0.00006 -0.00001 0.00000 0.00000 38 3PY -0.00036 0.00011 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00005 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00001 0.00000 0.00001 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00002 0.00000 0.00005 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00048 0.00010 -0.00007 0.00000 0.00000 52 3PX -0.00002 -0.00006 -0.00001 0.00000 0.00000 53 3PY -0.00036 0.00011 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00005 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00001 0.00000 0.00001 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.00005 0.00000 -0.00023 0.00000 0.00000 62 2S 0.00108 -0.00034 0.00243 0.00000 0.00000 63 2PX 0.00286 -0.00040 0.00243 0.00000 0.00000 64 2PY 0.00006 -0.00003 0.00020 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00086 0.00082 66 3S 0.00119 -0.00015 0.00075 0.00000 0.00000 67 3PX 0.00242 -0.00010 0.00005 0.00000 0.00000 68 3PY -0.00059 0.00066 0.00013 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00044 0.00041 70 4XX 0.00030 -0.00009 -0.00002 0.00000 0.00000 71 4YY -0.00005 0.00004 0.00000 0.00000 0.00000 72 4ZZ -0.00002 0.00002 -0.00007 0.00000 0.00000 73 4XY -0.00001 -0.00005 0.00018 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00007 0.00028 75 4YZ 0.00000 0.00000 0.00000 0.00003 0.00003 76 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 81 3S 0.00013 -0.00003 -0.00001 0.00000 0.00000 82 3PX 0.00007 0.00003 -0.00006 0.00000 0.00000 83 3PY 0.00001 0.00003 0.00009 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00017 -0.00002 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 96 3S 0.00013 -0.00003 -0.00001 0.00000 0.00000 97 3PX 0.00007 0.00003 -0.00006 0.00000 0.00000 98 3PY 0.00001 0.00003 0.00009 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00017 -0.00002 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00001 0.00000 0.00000 0.00000 -0.00001 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00001 0.00000 0.00000 0.00000 -0.00001 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00001 0.00000 0.00000 0.00000 -0.00001 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00001 0.00000 0.00000 0.00000 -0.00001 16 17 18 19 20 16 2 C 1S 2.05361 17 2S -0.01653 0.37312 18 2PX 0.00000 0.00000 0.40304 19 2PY 0.00000 0.00000 0.00000 0.41480 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.29225 21 3S -0.02065 0.17521 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00818 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.02851 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.08500 25 4XX -0.00112 -0.00380 0.00000 0.00000 0.00000 26 4YY -0.00106 -0.00663 0.00000 0.00000 0.00000 27 4ZZ -0.00069 -0.01509 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 -0.00020 -0.00007 -0.00106 0.00000 32 2S -0.00020 0.00565 0.00124 0.01920 0.00000 33 2PX -0.00010 0.00220 -0.00033 0.00637 0.00000 34 2PY -0.00148 0.03191 0.00648 0.06866 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00309 36 3S 0.00064 0.00039 0.00323 0.03641 0.00000 37 3PX -0.00016 0.00099 0.00298 0.00265 0.00000 38 3PY -0.00153 0.02341 0.00430 0.03074 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00234 40 4XX 0.00000 -0.00031 0.00002 -0.00079 0.00000 41 4YY -0.00014 0.00304 0.00055 0.00298 0.00000 42 4ZZ 0.00000 -0.00030 -0.00005 -0.00070 0.00000 43 4XY -0.00003 0.00057 0.00032 0.00087 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00010 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00070 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00007 -0.00013 -0.00012 0.00000 48 2PX 0.00000 -0.00023 -0.00018 -0.00042 0.00000 49 2PY 0.00000 -0.00017 -0.00023 -0.00009 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 51 3S 0.00000 -0.00135 -0.00317 -0.00156 0.00000 52 3PX 0.00014 -0.00323 -0.00252 -0.00449 0.00000 53 3PY 0.00003 -0.00157 -0.00116 -0.00047 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00020 55 4XX 0.00000 0.00001 0.00001 0.00003 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 0.00003 0.00006 0.00007 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00017 -0.00065 0.00000 0.00000 63 2PX 0.00000 -0.00065 -0.00151 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 -0.00013 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 66 3S 0.00019 -0.00265 -0.00418 0.00000 0.00000 67 3PX 0.00055 -0.00358 0.00708 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 -0.00078 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00036 70 4XX 0.00000 0.00008 0.00032 0.00000 0.00000 71 4YY 0.00000 -0.00001 -0.00003 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 -0.00004 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 O 1S 0.00000 -0.00039 -0.00196 -0.00045 0.00000 77 2S -0.00023 0.00541 0.02619 0.00617 0.00000 78 2PX -0.00208 0.04557 0.06339 0.02952 0.00000 79 2PY -0.00033 0.00665 0.03121 0.00135 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.03302 81 3S -0.00138 -0.01079 0.00038 0.00344 0.00000 82 3PX -0.00864 0.06665 0.02311 0.02204 0.00000 83 3PY -0.00084 0.00573 0.02379 0.00397 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.06066 85 4XX -0.00062 0.00625 0.00447 0.00460 0.00000 86 4YY 0.00006 -0.00050 0.00084 0.00005 0.00000 87 4ZZ 0.00001 -0.00078 -0.00105 -0.00020 0.00000 88 4XY -0.00038 0.00210 0.00356 0.00033 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00530 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00108 91 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 -0.00001 0.00007 0.00000 0.00000 97 3PX 0.00000 0.00004 0.00020 0.00002 0.00000 98 3PY 0.00000 0.00000 -0.00001 0.00001 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S 0.00000 -0.00017 0.00000 -0.00045 0.00007 107 2S 0.00017 -0.00303 0.00001 -0.00469 0.00006 108 9 H 1S 0.00000 -0.00017 0.00000 -0.00045 0.00007 109 2S 0.00017 -0.00303 0.00001 -0.00469 0.00006 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00015 0.00012 0.00015 -0.00003 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00015 0.00012 0.00015 -0.00003 21 22 23 24 25 21 3S 0.15857 22 3PX 0.00000 0.03283 23 3PY 0.00000 0.00000 0.05855 24 3PZ 0.00000 0.00000 0.00000 0.07722 25 4XX -0.00626 0.00000 0.00000 0.00000 0.00434 26 4YY -0.00034 0.00000 0.00000 0.00000 -0.00100 27 4ZZ -0.00538 0.00000 0.00000 0.00000 -0.00018 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 0.00023 -0.00003 0.00130 0.00000 0.00001 32 2S 0.00401 0.00066 -0.00381 0.00000 -0.00056 33 2PX 0.00341 0.00094 -0.00012 0.00000 0.00004 34 2PY 0.03206 0.00243 0.00537 0.00000 -0.00205 35 2PZ 0.00000 0.00000 0.00000 0.00066 0.00000 36 3S 0.00071 0.00054 -0.03591 0.00000 -0.00493 37 3PX 0.00241 0.00234 0.00020 0.00000 -0.00018 38 3PY 0.03055 0.00129 -0.00147 0.00000 -0.00535 39 3PZ 0.00000 0.00000 0.00000 -0.00201 0.00000 40 4XX -0.00102 -0.00006 -0.00002 0.00000 0.00002 41 4YY 0.00290 0.00025 0.00144 0.00000 -0.00004 42 4ZZ -0.00082 -0.00011 -0.00087 0.00000 0.00000 43 4XY 0.00024 0.00003 0.00013 0.00000 0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00004 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00056 0.00000 46 4 C 1S 0.00004 0.00007 0.00004 0.00000 0.00000 47 2S -0.00105 -0.00075 -0.00095 0.00000 0.00001 48 2PX -0.00324 0.00087 0.00016 0.00000 0.00008 49 2PY -0.00136 0.00023 -0.00110 0.00000 -0.00002 50 2PZ 0.00000 0.00000 0.00000 -0.00023 0.00000 51 3S -0.00272 -0.00414 0.00066 0.00000 0.00020 52 3PX -0.00983 0.00002 0.00308 0.00000 0.00094 53 3PY -0.00248 -0.00032 -0.00088 0.00000 -0.00028 54 3PZ 0.00000 0.00000 0.00000 -0.00033 0.00000 55 4XX -0.00003 -0.00001 0.00001 0.00000 0.00000 56 4YY -0.00008 -0.00002 -0.00004 0.00000 0.00000 57 4ZZ 0.00011 -0.00003 0.00004 0.00000 0.00000 58 4XY 0.00016 0.00011 0.00006 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 61 5 C 1S 0.00019 0.00055 0.00000 0.00000 0.00000 62 2S -0.00265 -0.00358 0.00000 0.00000 0.00008 63 2PX -0.00418 0.00708 0.00000 0.00000 0.00032 64 2PY 0.00000 0.00000 -0.00078 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00036 0.00000 66 3S -0.00572 -0.00199 0.00000 0.00000 0.00000 67 3PX -0.00199 0.00418 0.00000 0.00000 0.00037 68 3PY 0.00000 0.00000 0.00004 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00125 0.00000 70 4XX 0.00000 0.00037 0.00000 0.00000 0.00005 71 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 72 4ZZ 0.00010 0.00023 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 -0.00010 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00017 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 O 1S 0.00103 0.00037 -0.00009 0.00000 -0.00058 77 2S -0.01861 -0.01158 -0.00028 0.00000 0.00571 78 2PX 0.01750 -0.00240 0.00212 0.00000 -0.00467 79 2PY 0.00094 0.00573 0.02019 0.00000 0.00657 80 2PZ 0.00000 0.00000 0.00000 0.02893 0.00000 81 3S -0.05962 -0.02263 -0.00115 0.00000 0.01037 82 3PX 0.03393 0.00251 0.00357 0.00000 -0.00386 83 3PY -0.00100 0.00942 0.04779 0.00000 0.00622 84 3PZ 0.00000 0.00000 0.00000 0.06028 0.00000 85 4XX 0.00389 -0.00131 0.00064 0.00000 -0.00046 86 4YY 0.00007 0.00214 -0.00049 0.00000 0.00004 87 4ZZ -0.00055 0.00069 0.00034 0.00000 -0.00007 88 4XY 0.00034 0.00002 0.00090 0.00000 0.00019 89 4XZ 0.00000 0.00000 0.00000 0.00180 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00036 0.00000 91 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 93 2PX 0.00009 -0.00023 0.00003 0.00000 0.00000 94 2PY -0.00001 -0.00004 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 96 3S -0.00018 0.00068 -0.00010 0.00000 0.00000 97 3PX 0.00077 -0.00097 0.00014 0.00000 0.00000 98 3PY -0.00009 -0.00026 0.00003 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00020 0.00000 100 4XX 0.00002 -0.00005 0.00001 0.00000 0.00000 101 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S -0.00167 0.00002 -0.00240 -0.00040 0.00000 107 2S -0.00583 0.00005 -0.00229 -0.00126 0.00019 108 9 H 1S -0.00167 0.00002 -0.00241 -0.00040 0.00000 109 2S -0.00583 0.00005 -0.00229 -0.00125 0.00019 110 10 H 1S 0.00011 -0.00005 0.00007 -0.00001 0.00000 111 2S 0.00105 0.00012 0.00043 -0.00008 -0.00002 112 11 H 1S 0.00011 -0.00005 0.00007 -0.00001 0.00000 113 2S 0.00105 0.00012 0.00043 -0.00008 -0.00002 26 27 28 29 30 26 4YY 0.00390 27 4ZZ 0.00042 0.00172 28 4XY 0.00000 0.00000 0.00586 29 4XZ 0.00000 0.00000 0.00000 0.00307 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00096 31 3 C 1S -0.00015 0.00000 -0.00004 0.00000 0.00000 32 2S 0.00296 -0.00009 0.00063 0.00000 0.00000 33 2PX 0.00088 0.00002 0.00052 0.00000 0.00000 34 2PY 0.00277 -0.00017 0.00198 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00012 0.00148 36 3S 0.00852 0.00075 0.00087 0.00000 0.00000 37 3PX 0.00030 0.00003 0.00049 0.00000 0.00000 38 3PY 0.00405 0.00062 0.00050 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00016 0.00101 40 4XX -0.00009 0.00000 0.00000 0.00000 0.00000 41 4YY -0.00006 -0.00004 0.00000 0.00000 0.00000 42 4ZZ 0.00002 0.00001 -0.00002 0.00000 0.00000 43 4XY -0.00007 -0.00001 -0.00005 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 45 4YZ 0.00000 0.00000 0.00000 -0.00002 -0.00015 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 -0.00003 0.00000 0.00013 0.00000 0.00000 49 2PY 0.00002 0.00000 0.00001 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00013 -0.00003 -0.00019 0.00000 0.00000 52 3PX -0.00077 -0.00010 0.00004 0.00000 0.00000 53 3PY 0.00024 -0.00002 -0.00006 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00004 -0.00002 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 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00001 0.00000 0.00000 0.00000 0.00000 63 2PX -0.00003 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 -0.00004 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00003 0.00000 66 3S 0.00000 0.00010 0.00000 0.00000 0.00000 67 3PX -0.00003 0.00023 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 -0.00010 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00017 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 O 1S 0.00004 0.00000 -0.00039 0.00000 0.00000 77 2S -0.00094 -0.00061 0.00356 0.00000 0.00000 78 2PX -0.00069 -0.00102 0.00701 0.00000 0.00000 79 2PY 0.00086 -0.00030 0.00101 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00591 0.00093 81 3S -0.00233 -0.00203 0.00178 0.00000 0.00000 82 3PX -0.00045 -0.00277 0.00133 0.00000 0.00000 83 3PY -0.00208 -0.00085 0.00342 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00549 0.00077 85 4XX 0.00001 -0.00018 0.00038 0.00000 0.00000 86 4YY -0.00004 0.00002 0.00005 0.00000 0.00000 87 4ZZ 0.00004 0.00006 -0.00005 0.00000 0.00000 88 4XY 0.00006 -0.00009 0.00003 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00056 0.00015 90 4YZ 0.00000 0.00000 0.00000 0.00018 -0.00001 91 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S 0.00006 0.00000 0.00000 0.00000 0.00007 107 2S 0.00000 0.00003 0.00001 0.00000 0.00025 108 9 H 1S 0.00006 0.00000 0.00000 0.00000 0.00007 109 2S 0.00000 0.00003 0.00001 0.00000 0.00025 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 31 32 33 34 35 31 3 C 1S 2.05156 32 2S -0.01151 0.30197 33 2PX 0.00000 0.00000 0.39423 34 2PY 0.00000 0.00000 0.00000 0.39282 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.41802 36 3S -0.03797 0.25054 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.09446 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.11576 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.12372 40 4XX -0.00127 -0.00323 0.00000 0.00000 0.00000 41 4YY -0.00128 -0.00332 0.00000 0.00000 0.00000 42 4ZZ -0.00149 0.00127 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 -0.00016 -0.00123 0.00000 0.00000 47 2S -0.00016 0.00432 0.02492 0.00000 0.00000 48 2PX -0.00123 0.02492 0.08352 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00148 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00016 51 3S 0.00073 -0.00102 0.02626 0.00000 0.00000 52 3PX -0.00098 0.01553 0.03284 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00107 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00295 55 4XX -0.00013 0.00264 0.00280 0.00000 0.00000 56 4YY 0.00000 -0.00023 -0.00069 0.00000 0.00000 57 4ZZ 0.00000 -0.00024 -0.00066 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00113 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00129 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00007 -0.00023 -0.00017 0.00000 63 2PX 0.00000 -0.00013 -0.00018 -0.00023 0.00000 64 2PY 0.00000 -0.00012 -0.00042 -0.00009 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 66 3S 0.00004 -0.00105 -0.00324 -0.00136 0.00000 67 3PX 0.00007 -0.00075 0.00087 0.00023 0.00000 68 3PY 0.00004 -0.00095 0.00016 -0.00110 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00023 70 4XX 0.00000 0.00001 0.00008 -0.00002 0.00000 71 4YY 0.00000 0.00000 -0.00003 0.00002 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00002 0.00013 0.00001 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00001 -0.00002 -0.00003 0.00000 78 2PX 0.00000 0.00000 -0.00001 -0.00003 0.00000 79 2PY 0.00000 -0.00005 -0.00010 -0.00022 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 81 3S 0.00000 -0.00017 -0.00086 -0.00044 0.00000 82 3PX 0.00000 0.00004 -0.00019 0.00002 0.00000 83 3PY 0.00008 -0.00195 -0.00239 -0.00462 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00058 85 4XX 0.00000 0.00000 0.00001 -0.00002 0.00000 86 4YY 0.00000 0.00000 0.00001 0.00001 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00002 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00002 -0.00001 0.00000 98 3PY 0.00000 0.00001 0.00005 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S -0.00175 0.02865 0.01524 0.01880 0.06391 107 2S -0.00059 0.01115 0.00810 0.01092 0.03427 108 9 H 1S -0.00175 0.02865 0.01527 0.01881 0.06387 109 2S -0.00059 0.01115 0.00811 0.01093 0.03425 110 10 H 1S 0.00000 -0.00011 -0.00032 -0.00002 -0.00009 111 2S 0.00009 -0.00162 -0.00414 -0.00023 -0.00124 112 11 H 1S 0.00000 -0.00011 -0.00032 -0.00002 -0.00009 113 2S 0.00009 -0.00162 -0.00415 -0.00023 -0.00123 36 37 38 39 40 36 3S 0.44846 37 3PX 0.00000 0.08117 38 3PY 0.00000 0.00000 0.11948 39 3PZ 0.00000 0.00000 0.00000 0.11538 40 4XX -0.00431 0.00000 0.00000 0.00000 0.00114 41 4YY -0.00156 0.00000 0.00000 0.00000 -0.00011 42 4ZZ 0.00124 0.00000 0.00000 0.00000 -0.00008 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 0.00073 -0.00098 0.00000 0.00000 -0.00013 47 2S -0.00102 0.01553 0.00000 0.00000 0.00264 48 2PX 0.02626 0.03284 0.00000 0.00000 0.00280 49 2PY 0.00000 0.00000 0.00107 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00295 0.00000 51 3S -0.05293 -0.00350 0.00000 0.00000 0.00391 52 3PX -0.00350 0.01154 0.00000 0.00000 0.00212 53 3PY 0.00000 0.00000 0.00025 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00772 0.00000 55 4XX 0.00391 0.00212 0.00000 0.00000 0.00000 56 4YY -0.00097 -0.00170 0.00000 0.00000 -0.00002 57 4ZZ -0.00084 -0.00098 0.00000 0.00000 -0.00001 58 4XY 0.00000 0.00000 0.00078 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00099 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00014 0.00003 0.00000 0.00000 62 2S -0.00135 -0.00323 -0.00157 0.00000 0.00001 63 2PX -0.00317 -0.00252 -0.00116 0.00000 0.00001 64 2PY -0.00156 -0.00449 -0.00047 0.00000 0.00003 65 2PZ 0.00000 0.00000 0.00000 -0.00020 0.00000 66 3S -0.00272 -0.00983 -0.00248 0.00000 -0.00003 67 3PX -0.00414 0.00002 -0.00032 0.00000 -0.00001 68 3PY 0.00066 0.00308 -0.00088 0.00000 0.00001 69 3PZ 0.00000 0.00000 0.00000 -0.00033 0.00000 70 4XX 0.00020 0.00094 -0.00028 0.00000 0.00000 71 4YY -0.00013 -0.00077 0.00024 0.00000 0.00000 72 4ZZ -0.00003 -0.00010 -0.00002 0.00000 0.00000 73 4XY -0.00019 0.00004 -0.00006 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00004 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 76 6 O 1S 0.00001 0.00000 -0.00001 0.00000 0.00000 77 2S -0.00023 0.00010 -0.00005 0.00000 0.00000 78 2PX 0.00001 -0.00018 -0.00082 0.00000 0.00000 79 2PY -0.00629 0.00054 -0.00568 0.00000 0.00001 80 2PZ 0.00000 0.00000 0.00000 -0.00081 0.00000 81 3S -0.00047 -0.00140 0.00083 0.00000 0.00002 82 3PX 0.00156 -0.00063 -0.00066 0.00000 0.00001 83 3PY -0.02898 0.00094 -0.01681 0.00000 0.00030 84 3PZ 0.00000 0.00000 0.00000 -0.00409 0.00000 85 4XX 0.00000 -0.00002 -0.00020 0.00000 0.00000 86 4YY -0.00018 0.00017 -0.00007 0.00000 0.00000 87 4ZZ 0.00010 0.00000 0.00008 0.00000 0.00000 88 4XY -0.00030 0.00003 -0.00017 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 91 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00003 -0.00001 0.00000 0.00000 93 2PX -0.00002 0.00001 -0.00002 0.00000 0.00000 94 2PY 0.00009 0.00021 0.00002 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00012 0.00046 -0.00015 0.00000 0.00000 97 3PX -0.00049 0.00001 -0.00031 0.00000 0.00000 98 3PY 0.00114 0.00201 0.00016 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 100 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 101 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00001 0.00002 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S 0.03512 0.00957 0.01239 0.04712 -0.00069 107 2S 0.00183 0.00862 0.01218 0.03936 -0.00079 108 9 H 1S 0.03513 0.00959 0.01239 0.04710 -0.00069 109 2S 0.00185 0.00864 0.01218 0.03933 -0.00078 110 10 H 1S -0.00155 -0.00195 -0.00038 -0.00132 0.00002 111 2S -0.00216 -0.00455 -0.00083 -0.00380 -0.00012 112 11 H 1S -0.00155 -0.00195 -0.00038 -0.00132 0.00002 113 2S -0.00215 -0.00455 -0.00083 -0.00380 -0.00012 41 42 43 44 45 41 4YY 0.00121 42 4ZZ -0.00010 0.00118 43 4XY 0.00000 0.00000 0.00080 44 4XZ 0.00000 0.00000 0.00000 0.00111 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00071 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00023 -0.00024 0.00000 0.00000 0.00000 48 2PX -0.00069 -0.00066 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00113 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00129 0.00000 51 3S -0.00097 -0.00084 0.00000 0.00000 0.00000 52 3PX -0.00170 -0.00098 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00078 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00099 0.00000 55 4XX -0.00002 -0.00001 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00009 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00020 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00003 0.00000 0.00000 63 2PX -0.00001 0.00000 0.00006 0.00000 0.00000 64 2PY -0.00001 0.00000 0.00007 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00008 0.00011 0.00016 0.00000 0.00000 67 3PX -0.00002 -0.00003 0.00011 0.00000 0.00000 68 3PY -0.00004 0.00004 0.00006 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00001 0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00001 -0.00001 -0.00004 0.00000 0.00000 82 3PX 0.00001 0.00000 0.00006 0.00000 0.00000 83 3PY -0.00002 -0.00002 0.00014 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S -0.00074 0.00282 0.00052 0.00184 0.00158 107 2S -0.00094 0.00239 0.00008 0.00035 0.00029 108 9 H 1S -0.00074 0.00282 0.00052 0.00184 0.00158 109 2S -0.00094 0.00239 0.00008 0.00035 0.00029 110 10 H 1S 0.00000 0.00000 0.00001 0.00005 0.00000 111 2S 0.00011 0.00004 0.00005 0.00020 -0.00001 112 11 H 1S 0.00000 0.00000 0.00001 0.00004 0.00000 113 2S 0.00011 0.00004 0.00005 0.00020 -0.00001 46 47 48 49 50 46 4 C 1S 2.05156 47 2S -0.01151 0.30197 48 2PX 0.00000 0.00000 0.39423 49 2PY 0.00000 0.00000 0.00000 0.39282 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.41802 51 3S -0.03797 0.25054 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.09446 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.11576 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.12372 55 4XX -0.00127 -0.00323 0.00000 0.00000 0.00000 56 4YY -0.00128 -0.00332 0.00000 0.00000 0.00000 57 4ZZ -0.00149 0.00127 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00020 -0.00010 -0.00148 0.00000 62 2S -0.00020 0.00565 0.00220 0.03191 0.00000 63 2PX -0.00007 0.00124 -0.00033 0.00648 0.00000 64 2PY -0.00106 0.01920 0.00637 0.06866 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00309 66 3S 0.00023 0.00401 0.00341 0.03206 0.00000 67 3PX -0.00003 0.00066 0.00094 0.00243 0.00000 68 3PY 0.00130 -0.00381 -0.00012 0.00537 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00066 70 4XX 0.00001 -0.00056 0.00004 -0.00205 0.00000 71 4YY -0.00015 0.00296 0.00088 0.00277 0.00000 72 4ZZ 0.00000 -0.00009 0.00002 -0.00017 0.00000 73 4XY -0.00004 0.00063 0.00052 0.00198 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00012 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00148 76 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00000 0.00002 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00002 -0.00001 0.00000 83 3PY 0.00000 0.00001 0.00005 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00001 -0.00002 -0.00003 0.00000 93 2PX 0.00000 0.00000 -0.00001 -0.00003 0.00000 94 2PY 0.00000 -0.00005 -0.00010 -0.00022 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 96 3S 0.00000 -0.00017 -0.00086 -0.00044 0.00000 97 3PX 0.00000 0.00004 -0.00019 0.00002 0.00000 98 3PY 0.00008 -0.00195 -0.00239 -0.00462 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00058 100 4XX 0.00000 0.00000 0.00001 -0.00002 0.00000 101 4YY 0.00000 0.00000 0.00001 0.00001 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S 0.00000 -0.00011 -0.00032 -0.00002 -0.00009 107 2S 0.00009 -0.00162 -0.00414 -0.00023 -0.00124 108 9 H 1S 0.00000 -0.00011 -0.00032 -0.00002 -0.00009 109 2S 0.00009 -0.00162 -0.00415 -0.00023 -0.00123 110 10 H 1S -0.00175 0.02865 0.01524 0.01879 0.06392 111 2S -0.00059 0.01115 0.00810 0.01092 0.03428 112 11 H 1S -0.00175 0.02865 0.01527 0.01882 0.06386 113 2S -0.00059 0.01115 0.00811 0.01094 0.03424 51 52 53 54 55 51 3S 0.44846 52 3PX 0.00000 0.08117 53 3PY 0.00000 0.00000 0.11948 54 3PZ 0.00000 0.00000 0.00000 0.11538 55 4XX -0.00431 0.00000 0.00000 0.00000 0.00114 56 4YY -0.00156 0.00000 0.00000 0.00000 -0.00011 57 4ZZ 0.00124 0.00000 0.00000 0.00000 -0.00008 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00064 -0.00016 -0.00153 0.00000 0.00000 62 2S 0.00039 0.00099 0.02341 0.00000 -0.00031 63 2PX 0.00323 0.00298 0.00430 0.00000 0.00002 64 2PY 0.03641 0.00265 0.03074 0.00000 -0.00079 65 2PZ 0.00000 0.00000 0.00000 0.00234 0.00000 66 3S 0.00071 0.00241 0.03055 0.00000 -0.00102 67 3PX 0.00054 0.00234 0.00129 0.00000 -0.00006 68 3PY -0.03591 0.00020 -0.00147 0.00000 -0.00002 69 3PZ 0.00000 0.00000 0.00000 -0.00201 0.00000 70 4XX -0.00493 -0.00018 -0.00535 0.00000 0.00002 71 4YY 0.00852 0.00030 0.00405 0.00000 -0.00009 72 4ZZ 0.00075 0.00003 0.00062 0.00000 0.00000 73 4XY 0.00087 0.00049 0.00050 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00016 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00101 0.00000 76 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00003 -0.00001 0.00000 0.00000 78 2PX -0.00002 0.00001 -0.00002 0.00000 0.00000 79 2PY 0.00009 0.00021 0.00002 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00012 0.00046 -0.00015 0.00000 0.00000 82 3PX -0.00049 0.00001 -0.00031 0.00000 0.00000 83 3PY 0.00114 0.00201 0.00016 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 85 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 86 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00001 0.00002 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 O 1S 0.00001 0.00000 -0.00001 0.00000 0.00000 92 2S -0.00023 0.00010 -0.00005 0.00000 0.00000 93 2PX 0.00001 -0.00018 -0.00082 0.00000 0.00000 94 2PY -0.00629 0.00054 -0.00568 0.00000 0.00001 95 2PZ 0.00000 0.00000 0.00000 -0.00081 0.00000 96 3S -0.00047 -0.00140 0.00083 0.00000 0.00002 97 3PX 0.00156 -0.00063 -0.00066 0.00000 0.00001 98 3PY -0.02898 0.00094 -0.01681 0.00000 0.00030 99 3PZ 0.00000 0.00000 0.00000 -0.00409 0.00000 100 4XX 0.00000 -0.00002 -0.00020 0.00000 0.00000 101 4YY -0.00018 0.00017 -0.00007 0.00000 0.00000 102 4ZZ 0.00010 0.00000 0.00008 0.00000 0.00000 103 4XY -0.00030 0.00003 -0.00017 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 106 8 H 1S -0.00155 -0.00195 -0.00038 -0.00132 0.00002 107 2S -0.00215 -0.00455 -0.00083 -0.00380 -0.00012 108 9 H 1S -0.00155 -0.00195 -0.00038 -0.00132 0.00002 109 2S -0.00215 -0.00455 -0.00083 -0.00380 -0.00012 110 10 H 1S 0.03513 0.00957 0.01238 0.04713 -0.00069 111 2S 0.00184 0.00862 0.01217 0.03937 -0.00079 112 11 H 1S 0.03513 0.00959 0.01240 0.04709 -0.00069 113 2S 0.00184 0.00864 0.01219 0.03932 -0.00078 56 57 58 59 60 56 4YY 0.00121 57 4ZZ -0.00010 0.00118 58 4XY 0.00000 0.00000 0.00080 59 4XZ 0.00000 0.00000 0.00000 0.00111 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00071 61 5 C 1S -0.00014 0.00000 -0.00003 0.00000 0.00000 62 2S 0.00304 -0.00030 0.00057 0.00000 0.00000 63 2PX 0.00055 -0.00005 0.00032 0.00000 0.00000 64 2PY 0.00298 -0.00070 0.00087 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00010 0.00070 66 3S 0.00290 -0.00082 0.00024 0.00000 0.00000 67 3PX 0.00025 -0.00011 0.00003 0.00000 0.00000 68 3PY 0.00144 -0.00087 0.00013 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00004 0.00056 70 4XX -0.00004 0.00000 0.00001 0.00000 0.00000 71 4YY -0.00006 0.00002 -0.00007 0.00000 0.00000 72 4ZZ -0.00004 0.00001 -0.00001 0.00000 0.00000 73 4XY 0.00000 -0.00002 -0.00005 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 75 4YZ 0.00000 0.00000 0.00000 0.00003 -0.00015 76 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00000 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00001 -0.00001 -0.00004 0.00000 0.00000 97 3PX 0.00001 0.00000 0.00006 0.00000 0.00000 98 3PY -0.00002 -0.00002 0.00014 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S 0.00000 0.00000 0.00001 0.00004 0.00000 107 2S 0.00011 0.00004 0.00005 0.00020 -0.00001 108 9 H 1S 0.00000 0.00000 0.00001 0.00004 0.00000 109 2S 0.00011 0.00004 0.00005 0.00020 -0.00001 110 10 H 1S -0.00074 0.00282 0.00052 0.00184 0.00158 111 2S -0.00094 0.00240 0.00008 0.00035 0.00029 112 11 H 1S -0.00074 0.00281 0.00052 0.00184 0.00158 113 2S -0.00094 0.00239 0.00008 0.00035 0.00029 61 62 63 64 65 61 5 C 1S 2.05361 62 2S -0.01653 0.37312 63 2PX 0.00000 0.00000 0.40304 64 2PY 0.00000 0.00000 0.00000 0.41480 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.29225 66 3S -0.02065 0.17521 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00818 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.02851 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.08500 70 4XX -0.00112 -0.00380 0.00000 0.00000 0.00000 71 4YY -0.00106 -0.00663 0.00000 0.00000 0.00000 72 4ZZ -0.00069 -0.01509 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 -0.00001 0.00007 0.00000 0.00000 82 3PX 0.00000 0.00004 0.00020 0.00002 0.00000 83 3PY 0.00000 0.00000 -0.00001 0.00001 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 O 1S 0.00000 -0.00039 -0.00196 -0.00045 0.00000 92 2S -0.00023 0.00541 0.02619 0.00617 0.00000 93 2PX -0.00208 0.04557 0.06339 0.02952 0.00000 94 2PY -0.00033 0.00665 0.03121 0.00135 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.03302 96 3S -0.00138 -0.01079 0.00038 0.00344 0.00000 97 3PX -0.00864 0.06665 0.02311 0.02204 0.00000 98 3PY -0.00084 0.00573 0.02379 0.00397 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.06066 100 4XX -0.00062 0.00625 0.00447 0.00460 0.00000 101 4YY 0.00006 -0.00050 0.00084 0.00005 0.00000 102 4ZZ 0.00001 -0.00078 -0.00105 -0.00020 0.00000 103 4XY -0.00038 0.00210 0.00356 0.00033 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00530 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00108 106 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00015 0.00012 0.00015 -0.00003 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00015 0.00012 0.00015 -0.00003 110 10 H 1S 0.00000 -0.00017 0.00000 -0.00045 0.00007 111 2S 0.00017 -0.00303 0.00001 -0.00469 0.00006 112 11 H 1S 0.00000 -0.00017 0.00000 -0.00045 0.00007 113 2S 0.00017 -0.00303 0.00001 -0.00469 0.00006 66 67 68 69 70 66 3S 0.15857 67 3PX 0.00000 0.03283 68 3PY 0.00000 0.00000 0.05855 69 3PZ 0.00000 0.00000 0.00000 0.07722 70 4XX -0.00626 0.00000 0.00000 0.00000 0.00434 71 4YY -0.00034 0.00000 0.00000 0.00000 -0.00100 72 4ZZ -0.00538 0.00000 0.00000 0.00000 -0.00018 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 78 2PX 0.00009 -0.00023 0.00003 0.00000 0.00000 79 2PY -0.00001 -0.00004 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 81 3S -0.00018 0.00068 -0.00010 0.00000 0.00000 82 3PX 0.00077 -0.00097 0.00014 0.00000 0.00000 83 3PY -0.00009 -0.00026 0.00003 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00020 0.00000 85 4XX 0.00002 -0.00005 0.00001 0.00000 0.00000 86 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 O 1S 0.00103 0.00037 -0.00009 0.00000 -0.00058 92 2S -0.01861 -0.01158 -0.00028 0.00000 0.00571 93 2PX 0.01750 -0.00240 0.00212 0.00000 -0.00467 94 2PY 0.00094 0.00573 0.02019 0.00000 0.00657 95 2PZ 0.00000 0.00000 0.00000 0.02893 0.00000 96 3S -0.05962 -0.02263 -0.00115 0.00000 0.01037 97 3PX 0.03393 0.00251 0.00357 0.00000 -0.00386 98 3PY -0.00100 0.00942 0.04779 0.00000 0.00622 99 3PZ 0.00000 0.00000 0.00000 0.06028 0.00000 100 4XX 0.00389 -0.00131 0.00064 0.00000 -0.00046 101 4YY 0.00007 0.00214 -0.00049 0.00000 0.00004 102 4ZZ -0.00055 0.00069 0.00034 0.00000 -0.00007 103 4XY 0.00034 0.00002 0.00090 0.00000 0.00019 104 4XZ 0.00000 0.00000 0.00000 0.00180 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00036 0.00000 106 8 H 1S 0.00011 -0.00005 0.00007 -0.00001 0.00000 107 2S 0.00105 0.00012 0.00043 -0.00008 -0.00002 108 9 H 1S 0.00011 -0.00005 0.00007 -0.00001 0.00000 109 2S 0.00105 0.00012 0.00043 -0.00008 -0.00002 110 10 H 1S -0.00167 0.00002 -0.00240 -0.00040 0.00000 111 2S -0.00583 0.00005 -0.00229 -0.00126 0.00019 112 11 H 1S -0.00167 0.00002 -0.00240 -0.00040 0.00000 113 2S -0.00583 0.00005 -0.00229 -0.00125 0.00019 71 72 73 74 75 71 4YY 0.00390 72 4ZZ 0.00042 0.00172 73 4XY 0.00000 0.00000 0.00586 74 4XZ 0.00000 0.00000 0.00000 0.00307 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00096 76 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00000 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 O 1S 0.00004 0.00000 -0.00039 0.00000 0.00000 92 2S -0.00094 -0.00061 0.00356 0.00000 0.00000 93 2PX -0.00069 -0.00102 0.00701 0.00000 0.00000 94 2PY 0.00086 -0.00030 0.00101 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00591 0.00093 96 3S -0.00233 -0.00203 0.00178 0.00000 0.00000 97 3PX -0.00045 -0.00277 0.00133 0.00000 0.00000 98 3PY -0.00208 -0.00085 0.00342 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00549 0.00077 100 4XX 0.00001 -0.00018 0.00038 0.00000 0.00000 101 4YY -0.00004 0.00002 0.00005 0.00000 0.00000 102 4ZZ 0.00004 0.00006 -0.00005 0.00000 0.00000 103 4XY 0.00006 -0.00009 0.00003 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00056 0.00015 105 4YZ 0.00000 0.00000 0.00000 0.00018 -0.00001 106 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 110 10 H 1S 0.00006 0.00000 0.00000 0.00000 0.00007 111 2S 0.00000 0.00003 0.00001 0.00000 0.00025 112 11 H 1S 0.00006 0.00000 0.00000 0.00000 0.00007 113 2S 0.00000 0.00003 0.00001 0.00000 0.00025 76 77 78 79 80 76 6 O 1S 2.07861 77 2S -0.04274 0.50554 78 2PX 0.00000 0.00000 0.63571 79 2PY 0.00000 0.00000 0.00000 0.77765 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.57938 81 3S -0.03985 0.44773 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.17462 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.24759 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.18531 85 4XX -0.00035 -0.00605 0.00000 0.00000 0.00000 86 4YY -0.00039 -0.00603 0.00000 0.00000 0.00000 87 4ZZ -0.00047 -0.00353 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00006 -0.00006 0.00014 -0.00012 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00006 -0.00006 0.00014 -0.00012 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3S 0.74415 82 3PX 0.00000 0.19533 83 3PY 0.00000 0.00000 0.31763 84 3PZ 0.00000 0.00000 0.00000 0.23755 85 4XX -0.01571 0.00000 0.00000 0.00000 0.00311 86 4YY -0.00954 0.00000 0.00000 0.00000 -0.00016 87 4ZZ -0.00408 0.00000 0.00000 0.00000 -0.00005 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S -0.00002 -0.00001 -0.00009 -0.00014 0.00000 107 2S 0.00027 -0.00039 0.00105 -0.00071 0.00000 108 9 H 1S -0.00002 -0.00001 -0.00009 -0.00014 0.00000 109 2S 0.00027 -0.00039 0.00105 -0.00071 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00001 -0.00004 0.00001 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00001 -0.00004 0.00001 0.00000 86 87 88 89 90 86 4YY 0.00129 87 4ZZ 0.00010 0.00039 88 4XY 0.00000 0.00000 0.00160 89 4XZ 0.00000 0.00000 0.00000 0.00194 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00043 91 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 O 1S 2.07861 92 2S -0.04274 0.50554 93 2PX 0.00000 0.00000 0.63571 94 2PY 0.00000 0.00000 0.00000 0.77765 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.57938 96 3S -0.03985 0.44773 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.17462 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.24759 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.18531 100 4XX -0.00035 -0.00605 0.00000 0.00000 0.00000 101 4YY -0.00039 -0.00603 0.00000 0.00000 0.00000 102 4ZZ -0.00047 -0.00353 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00006 -0.00006 0.00014 -0.00012 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00006 -0.00006 0.00014 -0.00012 96 97 98 99 100 96 3S 0.74415 97 3PX 0.00000 0.19533 98 3PY 0.00000 0.00000 0.31763 99 3PZ 0.00000 0.00000 0.00000 0.23755 100 4XX -0.01571 0.00000 0.00000 0.00000 0.00311 101 4YY -0.00954 0.00000 0.00000 0.00000 -0.00016 102 4ZZ -0.00408 0.00000 0.00000 0.00000 -0.00005 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00001 -0.00004 0.00001 0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00001 -0.00004 0.00001 0.00000 110 10 H 1S -0.00002 -0.00001 -0.00009 -0.00014 0.00000 111 2S 0.00027 -0.00039 0.00105 -0.00071 0.00000 112 11 H 1S -0.00002 -0.00001 -0.00009 -0.00014 0.00000 113 2S 0.00027 -0.00039 0.00105 -0.00071 0.00000 101 102 103 104 105 101 4YY 0.00129 102 4ZZ 0.00010 0.00039 103 4XY 0.00000 0.00000 0.00160 104 4XZ 0.00000 0.00000 0.00000 0.00194 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00043 106 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 106 107 108 109 110 106 8 H 1S 0.21000 107 2S 0.09199 0.10520 108 9 H 1S -0.00036 -0.00489 0.21000 109 2S -0.00489 -0.01138 0.09198 0.10519 110 10 H 1S 0.00000 0.00025 -0.00002 -0.00101 0.21000 111 2S 0.00025 0.00193 -0.00101 -0.00372 0.09198 112 11 H 1S -0.00002 -0.00101 0.00000 0.00025 -0.00036 113 2S -0.00101 -0.00372 0.00025 0.00192 -0.00489 111 112 113 111 2S 0.10519 112 11 H 1S -0.00489 0.21000 113 2S -0.01138 0.09198 0.10520 Gross orbital populations: 1 1 1 O 1S 1.99235 2 2S 0.91066 3 2PX 0.85539 4 2PY 1.02886 5 2PZ 1.02368 6 3S 1.00035 7 3PX 0.38933 8 3PY 0.55302 9 3PZ 0.66411 10 4XX 0.01089 11 4YY -0.00755 12 4ZZ -0.01219 13 4XY 0.01338 14 4XZ 0.00316 15 4YZ 0.00530 16 2 C 1S 1.99228 17 2S 0.73144 18 2PX 0.69956 19 2PY 0.71680 20 2PZ 0.50491 21 3S 0.28798 22 3PX -0.00897 23 3PY 0.11965 24 3PZ 0.27316 25 4XX 0.02092 26 4YY 0.00333 27 4ZZ -0.02955 28 4XY 0.04516 29 4XZ 0.02290 30 4YZ 0.00751 31 3 C 1S 1.99214 32 2S 0.67827 33 2PX 0.70186 34 2PY 0.69760 35 2PZ 0.73802 36 3S 0.62156 37 3PX 0.25662 38 3PY 0.29081 39 3PZ 0.38933 40 4XX -0.00156 41 4YY -0.00086 42 4ZZ 0.00713 43 4XY 0.00667 44 4XZ 0.00826 45 4YZ 0.00572 46 4 C 1S 1.99214 47 2S 0.67827 48 2PX 0.70186 49 2PY 0.69760 50 2PZ 0.73802 51 3S 0.62156 52 3PX 0.25662 53 3PY 0.29081 54 3PZ 0.38933 55 4XX -0.00156 56 4YY -0.00086 57 4ZZ 0.00713 58 4XY 0.00667 59 4XZ 0.00826 60 4YZ 0.00572 61 5 C 1S 1.99228 62 2S 0.73144 63 2PX 0.69956 64 2PY 0.71680 65 2PZ 0.50491 66 3S 0.28798 67 3PX -0.00897 68 3PY 0.11965 69 3PZ 0.27315 70 4XX 0.02092 71 4YY 0.00333 72 4ZZ -0.02955 73 4XY 0.04516 74 4XZ 0.02290 75 4YZ 0.00751 76 6 O 1S 1.99243 77 2S 0.90905 78 2PX 0.95584 79 2PY 1.08688 80 2PZ 0.83120 81 3S 1.03456 82 3PX 0.46868 83 3PY 0.60871 84 3PZ 0.53377 85 4XX -0.00239 86 4YY -0.01229 87 4ZZ -0.00899 88 4XY 0.00816 89 4XZ 0.00957 90 4YZ 0.00203 91 7 O 1S 1.99243 92 2S 0.90905 93 2PX 0.95584 94 2PY 1.08688 95 2PZ 0.83120 96 3S 1.03456 97 3PX 0.46868 98 3PY 0.60871 99 3PZ 0.53377 100 4XX -0.00239 101 4YY -0.01229 102 4ZZ -0.00899 103 4XY 0.00816 104 4XZ 0.00957 105 4YZ 0.00203 106 8 H 1S 0.51972 107 2S 0.27466 108 9 H 1S 0.51972 109 2S 0.27465 110 10 H 1S 0.51972 111 2S 0.27465 112 11 H 1S 0.51972 113 2S 0.27466 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.296747 0.226355 -0.097886 -0.097886 0.226355 -0.064497 2 C 0.226355 4.321030 0.317672 -0.044857 -0.015069 0.620432 3 C -0.097886 0.317672 5.370826 0.241764 -0.044857 -0.074661 4 C -0.097886 -0.044857 0.241764 5.370826 0.317672 0.003118 5 C 0.226355 -0.015069 -0.044857 0.317672 4.321030 -0.000112 6 O -0.064497 0.620432 -0.074661 0.003118 -0.000112 7.933078 7 O -0.064497 -0.000112 0.003118 -0.074661 0.620433 -0.000031 8 H 0.001515 -0.021178 0.361650 -0.023856 0.001986 -0.000030 9 H 0.001514 -0.021183 0.361673 -0.023857 0.001987 -0.000032 10 H 0.001513 0.001986 -0.023861 0.361666 -0.021182 -0.000023 11 H 0.001515 0.001987 -0.023852 0.361657 -0.021179 -0.000023 7 8 9 10 11 1 O -0.064497 0.001515 0.001514 0.001513 0.001515 2 C -0.000112 -0.021178 -0.021183 0.001986 0.001987 3 C 0.003118 0.361650 0.361673 -0.023861 -0.023852 4 C -0.074661 -0.023856 -0.023857 0.361666 0.361657 5 C 0.620433 0.001986 0.001987 -0.021182 -0.021179 6 O -0.000031 -0.000030 -0.000032 -0.000023 -0.000023 7 O 7.933077 -0.000023 -0.000023 -0.000032 -0.000030 8 H -0.000023 0.499176 -0.021525 0.002423 -0.005754 9 H -0.000023 -0.021525 0.499153 -0.005755 0.002421 10 H -0.000032 0.002423 -0.005755 0.499163 -0.021525 11 H -0.000030 -0.005754 0.002421 -0.021525 0.499165 Mulliken atomic charges: 1 1 O -0.430748 2 C 0.612936 3 C -0.391587 4 C -0.391587 5 C 0.612936 6 O -0.417220 7 O -0.417219 8 H 0.205617 9 H 0.205627 10 H 0.205627 11 H 0.205617 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.430748 2 C 0.612936 3 C 0.019657 4 C 0.019658 5 C 0.612936 6 O -0.417220 7 O -0.417219 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.936845 2 C 1.176262 3 C -0.051683 4 C -0.051683 5 C 1.176263 6 O -0.711104 7 O -0.711104 8 H 0.027474 9 H 0.027473 10 H 0.027473 11 H 0.027474 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.936845 2 C 1.176262 3 C 0.003264 4 C 0.003264 5 C 1.176263 6 O -0.711104 7 O -0.711104 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 663.2863 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.3715 Z= -0.0003 Tot= 4.3715 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.1532 YY= -38.7920 ZZ= -35.9651 XY= 0.0000 XZ= -0.0012 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.5165 YY= 2.8448 ZZ= 5.6717 XY= 0.0000 XZ= -0.0012 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.1975 ZZZ= 0.0007 XYY= 0.0000 XXY= -11.2893 XXZ= -0.0003 XZZ= 0.0000 YZZ= 0.3607 YYZ= 0.0001 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -579.1849 YYYY= -244.4776 ZZZZ= -42.3433 XXXY= 0.0000 XXXZ= -0.0010 YYYX= 0.0000 YYYZ= 0.0003 ZZZX= -0.0006 ZZZY= -0.0006 XXYY= -125.8248 XXZZ= -84.3005 YYZZ= -43.1110 XXYZ= -0.0002 YYXZ= 0.0010 ZZXY= 0.0000 N-N= 2.931380510303D+02 E-N=-1.476515435748D+03 KE= 3.771925719887D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.22753 29.02425 2 (A)--O -19.16654 29.02422 3 (A)--O -19.16654 29.02700 4 (A)--O -10.34571 15.89008 5 (A)--O -10.34570 15.88567 6 (A)--O -10.23700 15.88001 7 (A)--O -10.23679 15.88670 8 (A)--O -1.14589 2.45887 9 (A)--O -1.08027 2.70268 10 (A)--O -1.04186 2.84445 11 (A)--O -0.83576 1.50793 12 (A)--O -0.72130 1.82081 13 (A)--O -0.65407 1.90288 14 (A)--O -0.58261 1.62049 15 (A)--O -0.53237 1.12298 16 (A)--O -0.49395 2.24063 17 (A)--O -0.48298 2.01609 18 (A)--O -0.45303 1.54299 19 (A)--O -0.44512 1.34869 20 (A)--O -0.43890 1.77889 21 (A)--O -0.43817 2.05838 22 (A)--O -0.39961 2.20125 23 (A)--O -0.37371 1.59994 24 (A)--O -0.33574 2.41831 25 (A)--O -0.31356 2.29147 26 (A)--O -0.28614 2.50062 27 (A)--V -0.03218 2.08580 28 (A)--V -0.00942 1.96002 29 (A)--V 0.06424 1.01909 30 (A)--V 0.11289 1.23479 31 (A)--V 0.12409 1.27418 32 (A)--V 0.14042 2.38787 33 (A)--V 0.14328 1.80397 34 (A)--V 0.19564 1.10389 35 (A)--V 0.20807 2.40156 36 (A)--V 0.26909 2.52090 37 (A)--V 0.30916 1.89140 38 (A)--V 0.31098 1.50230 39 (A)--V 0.37640 2.99761 40 (A)--V 0.46014 1.91839 41 (A)--V 0.48654 2.12904 42 (A)--V 0.54891 2.03936 43 (A)--V 0.55764 2.39892 44 (A)--V 0.56976 1.93753 45 (A)--V 0.58019 2.05600 46 (A)--V 0.59484 1.79453 47 (A)--V 0.59878 2.46884 48 (A)--V 0.64735 3.40462 49 (A)--V 0.67288 2.93011 50 (A)--V 0.70364 2.51884 51 (A)--V 0.73464 2.43526 52 (A)--V 0.80353 2.62229 53 (A)--V 0.80704 2.68151 54 (A)--V 0.81711 2.57379 55 (A)--V 0.84736 2.28533 56 (A)--V 0.87330 2.20705 57 (A)--V 0.89845 2.50974 58 (A)--V 0.91425 2.62777 59 (A)--V 0.94496 3.46879 60 (A)--V 0.97118 2.71772 61 (A)--V 1.00335 2.78561 62 (A)--V 1.00434 3.34476 63 (A)--V 1.04149 3.21010 64 (A)--V 1.05413 2.79045 65 (A)--V 1.08169 3.11568 66 (A)--V 1.22336 2.45637 67 (A)--V 1.34798 2.58126 68 (A)--V 1.35732 3.08033 69 (A)--V 1.37524 2.59249 70 (A)--V 1.42063 3.10657 71 (A)--V 1.42652 2.58249 72 (A)--V 1.56278 3.04994 73 (A)--V 1.65264 2.97123 74 (A)--V 1.67311 2.91182 75 (A)--V 1.69658 3.10203 76 (A)--V 1.73284 3.02861 77 (A)--V 1.73329 2.82014 78 (A)--V 1.75650 3.45116 79 (A)--V 1.76254 3.08939 80 (A)--V 1.78723 2.92872 81 (A)--V 1.79820 2.87727 82 (A)--V 1.80757 3.21436 83 (A)--V 1.88446 3.14125 84 (A)--V 1.91904 3.36917 85 (A)--V 1.93741 3.27409 86 (A)--V 1.97513 3.81496 87 (A)--V 1.98066 3.55209 88 (A)--V 2.01387 3.30397 89 (A)--V 2.05119 3.44127 90 (A)--V 2.16598 3.73585 91 (A)--V 2.22361 3.47504 92 (A)--V 2.31057 3.94709 93 (A)--V 2.34978 3.74490 94 (A)--V 2.43925 4.18018 95 (A)--V 2.45688 3.75528 96 (A)--V 2.47433 4.15582 97 (A)--V 2.62636 4.88171 98 (A)--V 2.64456 3.98041 99 (A)--V 2.65889 4.59397 100 (A)--V 2.67266 3.97176 101 (A)--V 2.73320 4.74137 102 (A)--V 2.76988 4.63783 103 (A)--V 2.95809 5.00756 104 (A)--V 2.96632 5.16108 105 (A)--V 3.11860 5.03388 106 (A)--V 3.19266 4.88643 107 (A)--V 3.97346 10.72304 108 (A)--V 3.99838 10.07999 109 (A)--V 4.10677 10.17715 110 (A)--V 4.13218 11.20534 111 (A)--V 4.41741 10.90521 112 (A)--V 4.43355 10.37767 113 (A)--V 4.79289 11.75554 Total kinetic energy from orbitals= 3.771925719887D+02 Exact polarizability: 60.308 0.000 43.027 0.001 0.000 30.756 Approx polarizability: 95.056 0.000 60.800 0.004 0.001 45.494 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000029014 0.000019010 -0.000020070 2 6 -0.000023384 -0.000059365 0.000057104 3 6 0.000060567 0.000019106 -0.000073374 4 6 -0.000046413 0.000000421 0.000083253 5 6 0.000044214 -0.000005355 -0.000041931 6 8 0.000021110 0.000022027 -0.000165354 7 8 -0.000146368 0.000001257 0.000078896 8 1 0.000057276 -0.000025614 -0.000011427 9 1 0.000047513 0.000026734 -0.000013760 10 1 0.000007528 0.000027046 0.000053024 11 1 0.000006972 -0.000025266 0.000053640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165354 RMS 0.000055459 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O -0.000029( 1) 0.000019( 12) -0.000020( 23) 2 C -0.000023( 2) -0.000059( 13) 0.000057( 24) 3 C 0.000061( 3) 0.000019( 14) -0.000073( 25) 4 C -0.000046( 4) 0.000000( 15) 0.000083( 26) 5 C 0.000044( 5) -0.000005( 16) -0.000042( 27) 6 O 0.000021( 6) 0.000022( 17) -0.000165( 28) 7 O -0.000146( 7) 0.000001( 18) 0.000079( 29) 8 H 0.000057( 8) -0.000026( 19) -0.000011( 30) 9 H 0.000048( 9) 0.000027( 20) -0.000014( 31) 10 H 0.000008( 10) 0.000027( 21) 0.000053( 32) 11 H 0.000007( 11) -0.000025( 22) 0.000054( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000165354 RMS 0.000055459 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. 113 basis functions, 212 primitive gaussians, 113 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 293.1380510303 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 113 RedAO= T NBF= 113 NBsUse= 113 1.00D-06 NBFU= 113 The nuclear repulsion energy is now 293.1380510282 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) = -380.523181207 A.U. after 10 cycles Convg = 0.2284D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 113 NBasis= 113 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 113 NOA= 26 NOB= 26 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.09D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 44.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22755 -19.16942 -19.16368 -10.34819 -10.34322 Alpha occ. eigenvalues -- -10.23858 -10.23522 -1.14594 -1.08041 -1.04168 Alpha occ. eigenvalues -- -0.83579 -0.72129 -0.65409 -0.58265 -0.53243 Alpha occ. eigenvalues -- -0.49444 -0.48261 -0.45310 -0.44509 -0.44031 Alpha occ. eigenvalues -- -0.43664 -0.39958 -0.37377 -0.33562 -0.31387 Alpha occ. eigenvalues -- -0.28584 Alpha virt. eigenvalues -- -0.03246 -0.00915 0.06407 0.11277 0.12419 Alpha virt. eigenvalues -- 0.14029 0.14341 0.19576 0.20804 0.26908 Alpha virt. eigenvalues -- 0.30756 0.31259 0.37642 0.46010 0.48653 Alpha virt. eigenvalues -- 0.54882 0.55731 0.57010 0.58011 0.59495 Alpha virt. eigenvalues -- 0.59878 0.64714 0.67310 0.70361 0.73463 Alpha virt. eigenvalues -- 0.80243 0.80812 0.81665 0.84785 0.87329 Alpha virt. eigenvalues -- 0.89781 0.91492 0.94490 0.97120 1.00331 Alpha virt. eigenvalues -- 1.00408 1.04183 1.05357 1.08229 1.22337 Alpha virt. eigenvalues -- 1.34790 1.35731 1.37528 1.42063 1.42655 Alpha virt. eigenvalues -- 1.56276 1.65260 1.67307 1.69658 1.73267 Alpha virt. eigenvalues -- 1.73321 1.75605 1.76291 1.78746 1.79832 Alpha virt. eigenvalues -- 1.80757 1.88445 1.91906 1.93739 1.97514 Alpha virt. eigenvalues -- 1.98066 2.01387 2.05120 2.16599 2.22360 Alpha virt. eigenvalues -- 2.31054 2.34979 2.43926 2.45689 2.47435 Alpha virt. eigenvalues -- 2.62634 2.64432 2.65890 2.67291 2.73315 Alpha virt. eigenvalues -- 2.76992 2.95667 2.96773 3.11861 3.19268 Alpha virt. eigenvalues -- 3.97323 3.99854 4.10678 4.13219 4.41743 Alpha virt. eigenvalues -- 4.43353 4.79291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.296732 0.230634 -0.097262 -0.098515 0.222045 -0.064804 2 C 0.230634 4.318576 0.317673 -0.045212 -0.015078 0.619207 3 C -0.097262 0.317673 5.372637 0.241625 -0.044485 -0.075181 4 C -0.098515 -0.045212 0.241625 5.369361 0.317643 0.003093 5 C 0.222045 -0.015078 -0.044485 0.317643 4.323755 -0.000141 6 O -0.064804 0.619207 -0.075181 0.003093 -0.000141 7.944209 7 O -0.064186 -0.000084 0.003143 -0.074139 0.621529 -0.000031 8 H 0.001502 -0.021380 0.360733 -0.023482 0.001976 0.000036 9 H 0.001501 -0.021385 0.360757 -0.023484 0.001978 0.000035 10 H 0.001525 0.001996 -0.024225 0.362535 -0.020989 -0.000023 11 H 0.001527 0.001997 -0.024216 0.362526 -0.020985 -0.000023 7 8 9 10 11 1 O -0.064186 0.001502 0.001501 0.001525 0.001527 2 C -0.000084 -0.021380 -0.021385 0.001996 0.001997 3 C 0.003143 0.360733 0.360757 -0.024225 -0.024216 4 C -0.074139 -0.023482 -0.023484 0.362535 0.362526 5 C 0.621529 0.001976 0.001978 -0.020989 -0.020985 6 O -0.000031 0.000036 0.000035 -0.000023 -0.000023 7 O 7.922048 -0.000023 -0.000023 -0.000098 -0.000095 8 H -0.000023 0.504636 -0.022270 0.002423 -0.005755 9 H -0.000023 -0.022270 0.504616 -0.005756 0.002421 10 H -0.000098 0.002423 -0.005756 0.493783 -0.020797 11 H -0.000095 -0.005755 0.002421 -0.020797 0.493781 Mulliken atomic charges: 1 1 O -0.430698 2 C 0.613056 3 C -0.391198 4 C -0.391951 5 C 0.612752 6 O -0.426377 7 O -0.408041 8 H 0.201603 9 H 0.201610 10 H 0.209624 11 H 0.209618 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.430698 2 C 0.613056 3 C 0.012015 4 C 0.027292 5 C 0.612752 6 O -0.426377 7 O -0.408041 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.936755 2 C 1.179391 3 C -0.050239 4 C -0.053148 5 C 1.173040 6 O -0.725422 7 O -0.696787 8 H 0.023611 9 H 0.023608 10 H 0.031350 11 H 0.031353 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.936755 2 C 1.179391 3 C -0.003021 4 C 0.009554 5 C 1.173040 6 O -0.725422 7 O -0.696787 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 663.2869 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2897 Y= -4.3712 Z= -0.0003 Tot= 4.3808 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.1537 YY= -38.7922 ZZ= -35.9654 XY= -0.0186 XZ= -0.0012 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.5166 YY= 2.8449 ZZ= 5.6717 XY= -0.0186 XZ= -0.0012 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8037 YYY= 0.1989 ZZZ= 0.0007 XYY= -0.4662 XXY= -11.2887 XXZ= -0.0003 XZZ= -0.1697 YZZ= 0.3612 YYZ= 0.0001 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -579.1892 YYYY= -244.4802 ZZZZ= -42.3444 XXXY= -0.5986 XXXZ= -0.0010 YYYX= 0.3165 YYYZ= 0.0004 ZZZX= -0.0006 ZZZY= -0.0006 XXYY= -125.8267 XXZZ= -84.3015 YYZZ= -43.1119 XXYZ= -0.0002 YYXZ= 0.0010 ZZXY= 0.1033 N-N= 2.931380510282D+02 E-N=-1.476515333464D+03 KE= 3.771925749766D+02 Exact polarizability: 60.313 -0.130 43.028 0.001 0.000 30.755 Approx polarizability: 95.070 -0.375 60.803 0.004 0.001 45.495 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003609310 0.000036318 -0.000019191 2 6 -0.003829039 0.000458309 0.000059314 3 6 -0.000182913 0.000053081 -0.000019072 4 6 0.000001533 -0.000068320 -0.000000378 5 6 -0.003934447 -0.000493142 0.000005151 6 8 0.002088331 0.000674224 -0.000021628 7 8 0.002333722 -0.000509904 -0.000001225 8 1 -0.000059254 -0.000072930 -0.000082364 9 1 -0.000055586 -0.000063567 0.000081235 10 1 0.000013702 -0.000007132 -0.000129895 11 1 0.000014639 -0.000006935 0.000128055 ------------------------------------------------------------------- Cartesian Forces: Max 0.003934447 RMS 0.001282208 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. 113 basis functions, 212 primitive gaussians, 113 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 293.1380510303 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 113 RedAO= T NBF= 113 NBsUse= 113 1.00D-06 NBFU= 113 The nuclear repulsion energy is now 293.1380510324 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) = -380.523181196 A.U. after 10 cycles Convg = 0.2284D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 113 NBasis= 113 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 113 NOA= 26 NOB= 26 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.72D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 44.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22755 -19.16942 -19.16368 -10.34819 -10.34322 Alpha occ. eigenvalues -- -10.23858 -10.23522 -1.14594 -1.08041 -1.04168 Alpha occ. eigenvalues -- -0.83579 -0.72129 -0.65409 -0.58265 -0.53243 Alpha occ. eigenvalues -- -0.49444 -0.48261 -0.45310 -0.44509 -0.44031 Alpha occ. eigenvalues -- -0.43664 -0.39958 -0.37377 -0.33562 -0.31387 Alpha occ. eigenvalues -- -0.28584 Alpha virt. eigenvalues -- -0.03246 -0.00915 0.06407 0.11277 0.12419 Alpha virt. eigenvalues -- 0.14029 0.14341 0.19576 0.20804 0.26908 Alpha virt. eigenvalues -- 0.30756 0.31259 0.37642 0.46010 0.48653 Alpha virt. eigenvalues -- 0.54882 0.55731 0.57010 0.58011 0.59495 Alpha virt. eigenvalues -- 0.59878 0.64714 0.67310 0.70361 0.73463 Alpha virt. eigenvalues -- 0.80243 0.80812 0.81665 0.84785 0.87329 Alpha virt. eigenvalues -- 0.89781 0.91492 0.94490 0.97120 1.00331 Alpha virt. eigenvalues -- 1.00408 1.04183 1.05357 1.08229 1.22337 Alpha virt. eigenvalues -- 1.34790 1.35731 1.37528 1.42063 1.42655 Alpha virt. eigenvalues -- 1.56276 1.65260 1.67307 1.69658 1.73267 Alpha virt. eigenvalues -- 1.73321 1.75605 1.76291 1.78746 1.79832 Alpha virt. eigenvalues -- 1.80757 1.88445 1.91906 1.93739 1.97514 Alpha virt. eigenvalues -- 1.98066 2.01387 2.05120 2.16599 2.22360 Alpha virt. eigenvalues -- 2.31054 2.34979 2.43926 2.45689 2.47435 Alpha virt. eigenvalues -- 2.62634 2.64432 2.65890 2.67291 2.73315 Alpha virt. eigenvalues -- 2.76992 2.95667 2.96773 3.11861 3.19268 Alpha virt. eigenvalues -- 3.97323 3.99854 4.10678 4.13219 4.41743 Alpha virt. eigenvalues -- 4.43353 4.79291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.296732 0.222045 -0.098515 -0.097262 0.230633 -0.064186 2 C 0.222045 4.323755 0.317643 -0.044486 -0.015078 0.621529 3 C -0.098515 0.317643 5.369362 0.241625 -0.045212 -0.074140 4 C -0.097262 -0.044486 0.241625 5.372637 0.317673 0.003143 5 C 0.230633 -0.015078 -0.045212 0.317673 4.318576 -0.000084 6 O -0.064186 0.621529 -0.074140 0.003143 -0.000084 7.922049 7 O -0.064804 -0.000141 0.003093 -0.075181 0.619207 -0.000031 8 H 0.001526 -0.020985 0.362519 -0.024220 0.001996 -0.000096 9 H 0.001526 -0.020989 0.362542 -0.024221 0.001997 -0.000097 10 H 0.001501 0.001976 -0.023487 0.360749 -0.021384 -0.000023 11 H 0.001502 0.001977 -0.023479 0.360740 -0.021381 -0.000023 7 8 9 10 11 1 O -0.064804 0.001526 0.001526 0.001501 0.001502 2 C -0.000141 -0.020985 -0.020989 0.001976 0.001977 3 C 0.003093 0.362519 0.362542 -0.023487 -0.023479 4 C -0.075181 -0.024220 -0.024221 0.360749 0.360740 5 C 0.619207 0.001996 0.001997 -0.021384 -0.021381 6 O -0.000031 -0.000096 -0.000097 -0.000023 -0.000023 7 O 7.944208 -0.000023 -0.000023 0.000034 0.000037 8 H -0.000023 0.493796 -0.020797 0.002423 -0.005755 9 H -0.000023 -0.020797 0.493769 -0.005756 0.002421 10 H 0.000034 0.002423 -0.005756 0.504623 -0.022270 11 H 0.000037 -0.005755 0.002421 -0.022270 0.504629 Mulliken atomic charges: 1 1 O -0.430698 2 C 0.612752 3 C -0.391951 4 C -0.391198 5 C 0.613056 6 O -0.408041 7 O -0.426376 8 H 0.209615 9 H 0.209627 10 H 0.201613 11 H 0.201600 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.430698 2 C 0.612752 3 C 0.027291 4 C 0.012015 5 C 0.613056 6 O -0.408041 7 O -0.426376 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.936755 2 C 1.173039 3 C -0.053148 4 C -0.050239 5 C 1.179392 6 O -0.696787 7 O -0.725422 8 H 0.031351 9 H 0.031352 10 H 0.023610 11 H 0.023608 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.936755 2 C 1.173039 3 C 0.009554 4 C -0.003021 5 C 1.179392 6 O -0.696787 7 O -0.725422 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 663.2869 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2897 Y= -4.3712 Z= -0.0003 Tot= 4.3808 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.1537 YY= -38.7922 ZZ= -35.9654 XY= 0.0186 XZ= -0.0012 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.5166 YY= 2.8449 ZZ= 5.6717 XY= 0.0186 XZ= -0.0012 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8037 YYY= 0.1989 ZZZ= 0.0006 XYY= 0.4662 XXY= -11.2887 XXZ= -0.0002 XZZ= 0.1697 YZZ= 0.3612 YYZ= 0.0002 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -579.1892 YYYY= -244.4802 ZZZZ= -42.3444 XXXY= 0.5986 XXXZ= -0.0009 YYYX= -0.3166 YYYZ= 0.0003 ZZZX= -0.0006 ZZZY= -0.0005 XXYY= -125.8267 XXZZ= -84.3015 YYZZ= -43.1119 XXYZ= -0.0002 YYXZ= 0.0010 ZZXY= -0.1033 N-N= 2.931380510324D+02 E-N=-1.476515333499D+03 KE= 3.771925749786D+02 Exact polarizability: 60.313 0.130 43.028 0.001 0.000 30.755 Approx polarizability: 95.070 0.375 60.803 0.004 0.001 45.495 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.003609636 0.000036319 -0.000018813 2 6 0.003935211 -0.000493374 0.000059354 3 6 -0.000001391 -0.000068028 -0.000019071 4 6 0.000183052 0.000052789 -0.000000536 5 6 0.003829809 0.000458537 0.000005599 6 8 -0.002334246 -0.000509986 -0.000022272 7 8 -0.002088857 0.000674308 -0.000001376 8 1 -0.000016026 -0.000011707 0.000128456 9 1 -0.000012537 -0.000002309 -0.000129529 10 1 0.000056941 -0.000068274 0.000080912 11 1 0.000057680 -0.000068275 -0.000082723 ------------------------------------------------------------------- Cartesian Forces: Max 0.003935211 RMS 0.001282439 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. 113 basis functions, 212 primitive gaussians, 113 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 293.1380510303 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 113 RedAO= T NBF= 113 NBsUse= 113 1.00D-06 NBFU= 113 The nuclear repulsion energy is now 293.1380510303 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) = -380.526400421 A.U. after 9 cycles Convg = 0.5757D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 113 NBasis= 113 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 113 NOA= 26 NOB= 26 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.32D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 44.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22810 -19.16684 -19.16684 -10.34564 -10.34562 Alpha occ. eigenvalues -- -10.23375 -10.23354 -1.14639 -1.08069 -1.04229 Alpha occ. eigenvalues -- -0.83312 -0.71957 -0.65365 -0.58080 -0.53064 Alpha occ. eigenvalues -- -0.49396 -0.48221 -0.45184 -0.44369 -0.43742 Alpha occ. eigenvalues -- -0.43738 -0.39937 -0.37194 -0.33658 -0.31366 Alpha occ. eigenvalues -- -0.28640 Alpha virt. eigenvalues -- -0.03200 -0.00853 0.06874 0.11680 0.12851 Alpha virt. eigenvalues -- 0.14213 0.14582 0.20049 0.20903 0.27086 Alpha virt. eigenvalues -- 0.31003 0.31110 0.37738 0.46109 0.48670 Alpha virt. eigenvalues -- 0.55239 0.55996 0.57195 0.58015 0.59718 Alpha virt. eigenvalues -- 0.60073 0.64769 0.67242 0.70495 0.73627 Alpha virt. eigenvalues -- 0.80741 0.81074 0.81681 0.84784 0.87544 Alpha virt. eigenvalues -- 0.90121 0.91784 0.94404 0.97110 1.00148 Alpha virt. eigenvalues -- 1.00362 1.04053 1.05389 1.08055 1.22447 Alpha virt. eigenvalues -- 1.34881 1.35739 1.37494 1.42196 1.42599 Alpha virt. eigenvalues -- 1.56240 1.65309 1.67388 1.69686 1.73196 Alpha virt. eigenvalues -- 1.73327 1.75693 1.76273 1.78744 1.79782 Alpha virt. eigenvalues -- 1.80795 1.88525 1.92065 1.93828 1.97698 Alpha virt. eigenvalues -- 1.98120 2.01570 2.05368 2.16703 2.22356 Alpha virt. eigenvalues -- 2.31204 2.35204 2.44109 2.45675 2.47547 Alpha virt. eigenvalues -- 2.62575 2.64520 2.65975 2.67241 2.73436 Alpha virt. eigenvalues -- 2.77000 2.95755 2.96544 3.11818 3.19263 Alpha virt. eigenvalues -- 3.97256 3.99829 4.10920 4.13129 4.41968 Alpha virt. eigenvalues -- 4.43448 4.79330 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.304001 0.224783 -0.097589 -0.097589 0.224782 -0.064383 2 C 0.224783 4.324163 0.320138 -0.044201 -0.016138 0.619991 3 C -0.097589 0.320138 5.365436 0.242193 -0.044201 -0.074761 4 C -0.097589 -0.044201 0.242193 5.365436 0.320138 0.003179 5 C 0.224782 -0.016138 -0.044201 0.320138 4.324163 -0.000141 6 O -0.064383 0.619991 -0.074761 0.003179 -0.000141 7.937517 7 O -0.064383 -0.000141 0.003179 -0.074761 0.619992 -0.000031 8 H 0.001530 -0.021484 0.362541 -0.023816 0.001964 -0.000072 9 H 0.001530 -0.021489 0.362565 -0.023817 0.001965 -0.000073 10 H 0.001529 0.001964 -0.023821 0.362557 -0.021488 -0.000023 11 H 0.001531 0.001965 -0.023812 0.362549 -0.021485 -0.000024 7 8 9 10 11 1 O -0.064383 0.001530 0.001530 0.001529 0.001531 2 C -0.000141 -0.021484 -0.021489 0.001964 0.001965 3 C 0.003179 0.362541 0.362565 -0.023821 -0.023812 4 C -0.074761 -0.023816 -0.023817 0.362557 0.362549 5 C 0.619992 0.001964 0.001965 -0.021488 -0.021485 6 O -0.000031 -0.000072 -0.000073 -0.000023 -0.000024 7 O 7.937516 -0.000023 -0.000023 -0.000074 -0.000071 8 H -0.000023 0.492993 -0.020619 0.002353 -0.005598 9 H -0.000023 -0.020619 0.492969 -0.005598 0.002352 10 H -0.000074 0.002353 -0.005598 0.492982 -0.020619 11 H -0.000071 -0.005598 0.002352 -0.020619 0.492981 Mulliken atomic charges: 1 1 O -0.435743 2 C 0.610449 3 C -0.391868 4 C -0.391868 5 C 0.610449 6 O -0.421180 7 O -0.421179 8 H 0.210230 9 H 0.210240 10 H 0.210238 11 H 0.210232 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.435743 2 C 0.610449 3 C 0.028602 4 C 0.028602 5 C 0.610449 6 O -0.421180 7 O -0.421179 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.943225 2 C 1.178679 3 C -0.054633 4 C -0.054634 5 C 1.178679 6 O -0.716970 7 O -0.716970 8 H 0.032269 9 H 0.032268 10 H 0.032267 11 H 0.032270 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.943225 2 C 1.178679 3 C 0.009904 4 C 0.009903 5 C 1.178679 6 O -0.716970 7 O -0.716970 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 663.1905 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.5781 Z= -0.0003 Tot= 4.5781 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.2442 YY= -38.6181 ZZ= -35.9193 XY= 0.0000 XZ= -0.0012 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.6503 YY= 2.9757 ZZ= 5.6746 XY= 0.0000 XZ= -0.0012 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.6813 ZZZ= 0.0007 XYY= 0.0000 XXY= -11.7948 XXZ= -0.0003 XZZ= 0.0000 YZZ= 0.1895 YYZ= 0.0001 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -580.1583 YYYY= -243.1179 ZZZZ= -42.1935 XXXY= 0.0000 XXXZ= -0.0010 YYYX= 0.0000 YYYZ= 0.0003 ZZZX= -0.0007 ZZZY= -0.0006 XXYY= -125.6918 XXZZ= -84.2386 YYZZ= -42.8397 XXYZ= -0.0002 YYXZ= 0.0010 ZZXY= 0.0000 N-N= 2.931380510303D+02 E-N=-1.476561608914D+03 KE= 3.771952835474D+02 Exact polarizability: 60.179 0.000 42.983 0.001 0.000 30.680 Approx polarizability: 94.699 0.000 60.752 0.004 0.001 45.405 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000162 0.001457981 -0.000018941 2 6 -0.000194565 -0.002236928 0.000059210 3 6 -0.000050344 0.000557428 -0.000019102 4 6 0.000050485 0.000557136 -0.000000747 5 6 0.000195330 -0.002236699 0.000005580 6 8 0.000268304 0.001267935 -0.000021833 7 8 -0.000268828 0.001268018 -0.000001342 8 1 -0.000029058 -0.000163426 0.000118913 9 1 -0.000025498 -0.000153984 -0.000120016 10 1 0.000026694 -0.000158808 -0.000120307 11 1 0.000027642 -0.000158654 0.000118585 ------------------------------------------------------------------- Cartesian Forces: Max 0.002236928 RMS 0.000704100 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. 113 basis functions, 212 primitive gaussians, 113 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 293.1380510303 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 113 RedAO= T NBF= 113 NBsUse= 113 1.00D-06 NBFU= 113 The nuclear repulsion energy is now 293.1380510303 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) = -380.519900268 A.U. after 9 cycles Convg = 0.5909D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 113 NBasis= 113 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 113 NOA= 26 NOB= 26 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.59D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 44.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22698 -19.16624 -19.16624 -10.34580 -10.34578 Alpha occ. eigenvalues -- -10.24027 -10.24006 -1.14540 -1.07986 -1.04144 Alpha occ. eigenvalues -- -0.83841 -0.72312 -0.65445 -0.58446 -0.53422 Alpha occ. eigenvalues -- -0.49403 -0.48385 -0.45414 -0.44668 -0.44042 Alpha occ. eigenvalues -- -0.43881 -0.39975 -0.37538 -0.33489 -0.31345 Alpha occ. eigenvalues -- -0.28588 Alpha virt. eigenvalues -- -0.03238 -0.01037 0.05968 0.10903 0.11958 Alpha virt. eigenvalues -- 0.13864 0.14074 0.19079 0.20718 0.26728 Alpha virt. eigenvalues -- 0.30827 0.31089 0.37544 0.45915 0.48623 Alpha virt. eigenvalues -- 0.54539 0.55547 0.56750 0.58021 0.59254 Alpha virt. eigenvalues -- 0.59682 0.64709 0.67334 0.70233 0.73297 Alpha virt. eigenvalues -- 0.79963 0.80329 0.81726 0.84685 0.87119 Alpha virt. eigenvalues -- 0.89578 0.91074 0.94589 0.97127 1.00505 Alpha virt. eigenvalues -- 1.00522 1.04246 1.05437 1.08283 1.22228 Alpha virt. eigenvalues -- 1.34715 1.35724 1.37553 1.41928 1.42704 Alpha virt. eigenvalues -- 1.56313 1.65217 1.67233 1.69630 1.73331 Alpha virt. eigenvalues -- 1.73371 1.75605 1.76233 1.78701 1.79858 Alpha virt. eigenvalues -- 1.80719 1.88368 1.91742 1.93651 1.97327 Alpha virt. eigenvalues -- 1.98015 2.01204 2.04872 2.16492 2.22367 Alpha virt. eigenvalues -- 2.30910 2.34750 2.43737 2.45702 2.47320 Alpha virt. eigenvalues -- 2.62696 2.64395 2.65805 2.67292 2.73205 Alpha virt. eigenvalues -- 2.76976 2.95864 2.96720 3.11903 3.19268 Alpha virt. eigenvalues -- 3.97434 3.99845 4.10431 4.13307 4.41513 Alpha virt. eigenvalues -- 4.43262 4.79249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.289560 0.227876 -0.098173 -0.098173 0.227875 -0.064614 2 C 0.227876 4.318228 0.314949 -0.045509 -0.013981 0.620815 3 C -0.098173 0.314949 5.376669 0.241254 -0.045509 -0.074568 4 C -0.098173 -0.045509 0.241254 5.376669 0.314949 0.003056 5 C 0.227875 -0.013981 -0.045509 0.314949 4.318228 -0.000081 6 O -0.064614 0.620815 -0.074568 0.003056 -0.000081 7.928692 7 O -0.064615 -0.000081 0.003056 -0.074568 0.620815 -0.000031 8 H 0.001498 -0.020861 0.360685 -0.023890 0.002009 0.000013 9 H 0.001498 -0.020866 0.360709 -0.023891 0.002010 0.000011 10 H 0.001497 0.002009 -0.023895 0.360702 -0.020865 -0.000022 11 H 0.001499 0.002010 -0.023886 0.360692 -0.020862 -0.000022 7 8 9 10 11 1 O -0.064615 0.001498 0.001498 0.001497 0.001499 2 C -0.000081 -0.020861 -0.020866 0.002009 0.002010 3 C 0.003056 0.360685 0.360709 -0.023895 -0.023886 4 C -0.074568 -0.023890 -0.023891 0.360702 0.360692 5 C 0.620815 0.002009 0.002010 -0.020865 -0.020862 6 O -0.000031 0.000013 0.000011 -0.000022 -0.000022 7 O 7.928691 -0.000022 -0.000022 0.000010 0.000013 8 H -0.000022 0.505444 -0.022448 0.002494 -0.005914 9 H -0.000022 -0.022448 0.505422 -0.005914 0.002492 10 H 0.000010 0.002494 -0.005914 0.505430 -0.022448 11 H 0.000013 -0.005914 0.002492 -0.022448 0.505436 Mulliken atomic charges: 1 1 O -0.425729 2 C 0.615411 3 C -0.391292 4 C -0.391292 5 C 0.615411 6 O -0.413247 7 O -0.413247 8 H 0.200992 9 H 0.201000 10 H 0.201002 11 H 0.200990 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.425729 2 C 0.615411 3 C 0.010700 4 C 0.010700 5 C 0.615411 6 O -0.413247 7 O -0.413247 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.930505 2 C 1.173931 3 C -0.048850 4 C -0.048850 5 C 1.173932 6 O -0.705267 7 O -0.705267 8 H 0.022720 9 H 0.022718 10 H 0.022720 11 H 0.022718 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.930505 2 C 1.173931 3 C -0.003412 4 C -0.003412 5 C 1.173932 6 O -0.705267 7 O -0.705267 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 663.3832 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.1647 Z= -0.0003 Tot= 4.1647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.0626 YY= -38.9667 ZZ= -36.0114 XY= 0.0000 XZ= -0.0012 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.3824 YY= 2.7135 ZZ= 5.6688 XY= 0.0000 XZ= -0.0012 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.0794 ZZZ= 0.0007 XYY= 0.0000 XXY= -10.7829 XXZ= -0.0003 XZZ= 0.0000 YZZ= 0.5327 YYZ= 0.0001 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.2130 YYYY= -245.8484 ZZZZ= -42.4950 XXXY= 0.0000 XXXZ= -0.0010 YYYX= 0.0000 YYYZ= 0.0003 ZZZX= -0.0006 ZZZY= -0.0006 XXYY= -125.9605 XXZZ= -84.3637 YYZZ= -43.3842 XXYZ= -0.0002 YYXZ= 0.0010 ZZXY= 0.0000 N-N= 2.931380510303D+02 E-N=-1.476469104232D+03 KE= 3.771898606226D+02 Exact polarizability: 60.440 0.000 43.077 0.001 0.000 30.830 Approx polarizability: 95.419 0.000 60.863 0.004 0.001 45.587 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000163 -0.001366475 -0.000019062 2 6 0.000316457 0.002206352 0.000059463 3 6 -0.000148644 -0.000573900 -0.000019037 4 6 0.000148785 -0.000574191 -0.000000174 5 6 -0.000315689 0.002206582 0.000005170 6 8 -0.000557345 -0.001100098 -0.000022072 7 8 0.000556819 -0.001100014 -0.000001259 8 1 -0.000049393 0.000070789 -0.000073560 9 1 -0.000045800 0.000080109 0.000072458 10 1 0.000047120 0.000075405 0.000072063 11 1 0.000047852 0.000075442 -0.000073990 ------------------------------------------------------------------- Cartesian Forces: Max 0.002206582 RMS 0.000687689 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. 113 basis functions, 212 primitive gaussians, 113 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 293.1380510303 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 113 RedAO= T NBF= 113 NBsUse= 113 1.00D-06 NBFU= 113 The nuclear repulsion energy is now 293.1380510303 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) = -380.523128623 A.U. after 8 cycles Convg = 0.6638D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 113 NBasis= 113 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 113 NOA= 26 NOB= 26 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.62D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 44.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22754 -19.16654 -19.16654 -10.34572 -10.34570 Alpha occ. eigenvalues -- -10.23701 -10.23680 -1.14589 -1.08027 -1.04186 Alpha occ. eigenvalues -- -0.83577 -0.72131 -0.65408 -0.58262 -0.53237 Alpha occ. eigenvalues -- -0.49395 -0.48299 -0.45304 -0.44512 -0.43890 Alpha occ. eigenvalues -- -0.43817 -0.39961 -0.37372 -0.33574 -0.31357 Alpha occ. eigenvalues -- -0.28615 Alpha virt. eigenvalues -- -0.03219 -0.00943 0.06413 0.11299 0.12398 Alpha virt. eigenvalues -- 0.14042 0.14326 0.19574 0.20807 0.26909 Alpha virt. eigenvalues -- 0.30915 0.31097 0.37640 0.46011 0.48656 Alpha virt. eigenvalues -- 0.54889 0.55762 0.56975 0.58020 0.59486 Alpha virt. eigenvalues -- 0.59877 0.64735 0.67287 0.70364 0.73463 Alpha virt. eigenvalues -- 0.80349 0.80702 0.81712 0.84736 0.87328 Alpha virt. eigenvalues -- 0.89846 0.91429 0.94496 0.97118 1.00325 Alpha virt. eigenvalues -- 1.00444 1.04150 1.05413 1.08169 1.22336 Alpha virt. eigenvalues -- 1.34798 1.35731 1.37524 1.42062 1.42651 Alpha virt. eigenvalues -- 1.56277 1.65263 1.67310 1.69658 1.73284 Alpha virt. eigenvalues -- 1.73329 1.75650 1.76253 1.78723 1.79820 Alpha virt. eigenvalues -- 1.80756 1.88445 1.91904 1.93740 1.97513 Alpha virt. eigenvalues -- 1.98065 2.01387 2.05119 2.16597 2.22361 Alpha virt. eigenvalues -- 2.31056 2.34977 2.43924 2.45688 2.47433 Alpha virt. eigenvalues -- 2.62635 2.64456 2.65889 2.67266 2.73320 Alpha virt. eigenvalues -- 2.76988 2.95809 2.96632 3.11860 3.19265 Alpha virt. eigenvalues -- 3.97345 3.99837 4.10676 4.13218 4.41741 Alpha virt. eigenvalues -- 4.43354 4.79289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.296767 0.226336 -0.097885 -0.097885 0.226336 -0.064493 2 C 0.226336 4.321107 0.317666 -0.044855 -0.015066 0.620388 3 C -0.097885 0.317666 5.370893 0.241772 -0.044855 -0.074659 4 C -0.097885 -0.044855 0.241772 5.370896 0.317665 0.003118 5 C 0.226336 -0.015066 -0.044855 0.317665 4.321111 -0.000112 6 O -0.064493 0.620388 -0.074659 0.003118 -0.000112 7.933111 7 O -0.064493 -0.000112 0.003118 -0.074659 0.620389 -0.000031 8 H 0.001469 -0.020716 0.362444 -0.023266 0.001934 -0.000041 9 H 0.001560 -0.021650 0.360777 -0.024457 0.002041 -0.000022 10 H 0.001560 0.002040 -0.024461 0.360769 -0.021649 -0.000024 11 H 0.001469 0.001935 -0.023262 0.362451 -0.020717 -0.000022 7 8 9 10 11 1 O -0.064493 0.001469 0.001560 0.001560 0.001469 2 C -0.000112 -0.020716 -0.021650 0.002040 0.001935 3 C 0.003118 0.362444 0.360777 -0.024461 -0.023262 4 C -0.074659 -0.023266 -0.024457 0.360769 0.362451 5 C 0.620389 0.001934 0.002041 -0.021649 -0.020717 6 O -0.000031 -0.000041 -0.000022 -0.000024 -0.000022 7 O 7.933106 -0.000022 -0.000024 -0.000022 -0.000040 8 H -0.000022 0.490304 -0.021521 0.002423 -0.005590 9 H -0.000024 -0.021521 0.508171 -0.005923 0.002421 10 H -0.000022 0.002423 -0.005923 0.508186 -0.021522 11 H -0.000040 -0.005590 0.002421 -0.021522 0.490298 Mulliken atomic charges: 1 1 O -0.430742 2 C 0.612927 3 C -0.391549 4 C -0.391549 5 C 0.612924 6 O -0.417214 7 O -0.417210 8 H 0.212582 9 H 0.198626 10 H 0.198623 11 H 0.212580 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.430742 2 C 0.612927 3 C 0.019660 4 C 0.019655 5 C 0.612924 6 O -0.417214 7 O -0.417210 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.936893 2 C 1.176305 3 C -0.051694 4 C -0.051691 5 C 1.176302 6 O -0.711117 7 O -0.711113 8 H 0.032569 9 H 0.022384 10 H 0.022381 11 H 0.032566 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.936893 2 C 1.176305 3 C 0.003259 4 C 0.003256 5 C 1.176302 6 O -0.711117 7 O -0.711113 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 663.2870 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.3713 Z= -0.1480 Tot= 4.3738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.1533 YY= -38.7924 ZZ= -35.9656 XY= 0.0000 XZ= -0.0012 YZ= 0.1159 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.5162 YY= 2.8447 ZZ= 5.6715 XY= 0.0000 XZ= -0.0012 YZ= 0.1159 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 0.1989 ZZZ= -0.2538 XYY= 0.0000 XXY= -11.2884 XXZ= -0.3313 XZZ= 0.0001 YZZ= 0.3616 YYZ= -0.3267 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -579.1849 YYYY= -244.4815 ZZZZ= -42.3454 XXXY= -0.0001 XXXZ= -0.0010 YYYX= 0.0000 YYYZ= 0.5561 ZZZX= -0.0006 ZZZY= 0.2913 XXYY= -125.8263 XXZZ= -84.3018 YYZZ= -43.1129 XXYZ= 0.1738 YYXZ= 0.0010 ZZXY= -0.0001 N-N= 2.931380510303D+02 E-N=-1.476515250147D+03 KE= 3.771925451089D+02 Exact polarizability: 60.309 0.000 43.028 0.001 -0.074 30.755 Approx polarizability: 95.057 0.000 60.801 0.004 -0.086 45.496 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000083 0.000035397 0.000270460 2 6 0.000060636 -0.000012204 -0.000505544 3 6 -0.000098349 -0.000005380 -0.000200729 4 6 0.000098504 -0.000005979 -0.000182131 5 6 -0.000060157 -0.000011583 -0.000559502 6 8 -0.000147522 0.000076719 0.000614219 7 8 0.000147148 0.000076672 0.000634867 8 1 -0.000101737 0.000014634 0.000001119 9 1 0.000026182 -0.000091444 -0.000036585 10 1 -0.000024905 -0.000096196 -0.000036769 11 1 0.000100283 0.000019365 0.000000596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634867 RMS 0.000221675 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. 113 basis functions, 212 primitive gaussians, 113 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 293.1380510303 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 113 RedAO= T NBF= 113 NBsUse= 113 1.00D-06 NBFU= 113 The nuclear repulsion energy is now 293.1380510303 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) = -380.523128239 A.U. after 8 cycles Convg = 0.6304D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 113 NBasis= 113 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 113 NOA= 26 NOB= 26 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.36D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 44.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22754 -19.16654 -19.16654 -10.34572 -10.34570 Alpha occ. eigenvalues -- -10.23701 -10.23680 -1.14589 -1.08027 -1.04186 Alpha occ. eigenvalues -- -0.83577 -0.72131 -0.65408 -0.58262 -0.53237 Alpha occ. eigenvalues -- -0.49395 -0.48299 -0.45304 -0.44512 -0.43890 Alpha occ. eigenvalues -- -0.43817 -0.39961 -0.37372 -0.33574 -0.31357 Alpha occ. eigenvalues -- -0.28615 Alpha virt. eigenvalues -- -0.03219 -0.00943 0.06412 0.11299 0.12398 Alpha virt. eigenvalues -- 0.14042 0.14326 0.19574 0.20807 0.26909 Alpha virt. eigenvalues -- 0.30915 0.31097 0.37640 0.46011 0.48656 Alpha virt. eigenvalues -- 0.54889 0.55762 0.56975 0.58019 0.59486 Alpha virt. eigenvalues -- 0.59877 0.64735 0.67287 0.70364 0.73463 Alpha virt. eigenvalues -- 0.80349 0.80702 0.81712 0.84736 0.87328 Alpha virt. eigenvalues -- 0.89846 0.91429 0.94496 0.97118 1.00326 Alpha virt. eigenvalues -- 1.00444 1.04150 1.05413 1.08169 1.22336 Alpha virt. eigenvalues -- 1.34798 1.35731 1.37524 1.42062 1.42652 Alpha virt. eigenvalues -- 1.56277 1.65263 1.67310 1.69659 1.73284 Alpha virt. eigenvalues -- 1.73329 1.75650 1.76253 1.78723 1.79820 Alpha virt. eigenvalues -- 1.80756 1.88445 1.91904 1.93740 1.97513 Alpha virt. eigenvalues -- 1.98065 2.01387 2.05119 2.16597 2.22361 Alpha virt. eigenvalues -- 2.31056 2.34977 2.43924 2.45688 2.47433 Alpha virt. eigenvalues -- 2.62635 2.64456 2.65889 2.67266 2.73320 Alpha virt. eigenvalues -- 2.76988 2.95809 2.96632 3.11860 3.19265 Alpha virt. eigenvalues -- 3.97345 3.99837 4.10676 4.13218 4.41741 Alpha virt. eigenvalues -- 4.43354 4.79289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.296767 0.226335 -0.097885 -0.097885 0.226335 -0.064493 2 C 0.226335 4.321118 0.317664 -0.044855 -0.015066 0.620388 3 C -0.097885 0.317664 5.370897 0.241772 -0.044855 -0.074659 4 C -0.097885 -0.044855 0.241772 5.370894 0.317666 0.003118 5 C 0.226335 -0.015066 -0.044855 0.317666 4.321113 -0.000112 6 O -0.064493 0.620388 -0.074659 0.003118 -0.000112 7.933106 7 O -0.064493 -0.000112 0.003118 -0.074659 0.620388 -0.000031 8 H 0.001561 -0.021645 0.360753 -0.024455 0.002039 -0.000020 9 H 0.001468 -0.020721 0.362467 -0.023268 0.001935 -0.000042 10 H 0.001468 0.001934 -0.023271 0.362460 -0.020720 -0.000022 11 H 0.001561 0.002040 -0.024452 0.360761 -0.021646 -0.000024 7 8 9 10 11 1 O -0.064493 0.001561 0.001468 0.001468 0.001561 2 C -0.000112 -0.021645 -0.020721 0.001934 0.002040 3 C 0.003118 0.360753 0.362467 -0.023271 -0.024452 4 C -0.074659 -0.024455 -0.023268 0.362460 0.360761 5 C 0.620388 0.002039 0.001935 -0.020720 -0.021646 6 O -0.000031 -0.000020 -0.000042 -0.000022 -0.000024 7 O 7.933108 -0.000024 -0.000022 -0.000043 -0.000020 8 H -0.000024 0.508198 -0.021522 0.002422 -0.005922 9 H -0.000022 -0.021522 0.490285 -0.005591 0.002421 10 H -0.000043 0.002422 -0.005591 0.490291 -0.021521 11 H -0.000020 -0.005922 0.002421 -0.021521 0.508184 Mulliken atomic charges: 1 1 O -0.430739 2 C 0.612920 3 C -0.391548 4 C -0.391549 5 C 0.612922 6 O -0.417208 7 O -0.417211 8 H 0.198614 9 H 0.212590 10 H 0.212592 11 H 0.198618 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.430739 2 C 0.612920 3 C 0.019656 4 C 0.019661 5 C 0.612922 6 O -0.417208 7 O -0.417211 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.936891 2 C 1.176298 3 C -0.051691 4 C -0.051694 5 C 1.176303 6 O -0.711112 7 O -0.711115 8 H 0.022382 9 H 0.032566 10 H 0.032569 11 H 0.022385 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.936891 2 C 1.176298 3 C 0.003257 4 C 0.003260 5 C 1.176303 6 O -0.711112 7 O -0.711115 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 663.2870 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.3713 Z= 0.1475 Tot= 4.3738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.1533 YY= -38.7924 ZZ= -35.9656 XY= 0.0000 XZ= -0.0012 YZ= -0.1167 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.5162 YY= 2.8447 ZZ= 5.6715 XY= 0.0000 XZ= -0.0012 YZ= -0.1167 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.1990 ZZZ= 0.2551 XYY= 0.0000 XXY= -11.2884 XXZ= 0.3307 XZZ= -0.0001 YZZ= 0.3616 YYZ= 0.3270 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -579.1847 YYYY= -244.4817 ZZZZ= -42.3454 XXXY= 0.0000 XXXZ= -0.0010 YYYX= -0.0001 YYYZ= -0.5554 ZZZX= -0.0006 ZZZY= -0.2924 XXYY= -125.8263 XXZZ= -84.3017 YYZZ= -43.1129 XXYZ= -0.1742 YYXZ= 0.0010 ZZXY= 0.0001 N-N= 2.931380510303D+02 E-N=-1.476515251565D+03 KE= 3.771925456110D+02 Exact polarizability: 60.309 0.000 43.028 0.001 0.075 30.755 Approx polarizability: 95.057 0.000 60.801 0.004 0.088 45.496 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000238 0.000035420 -0.000308463 2 6 0.000060732 -0.000011874 0.000624210 3 6 -0.000098396 -0.000005650 0.000162600 4 6 0.000098524 -0.000005638 0.000181196 5 6 -0.000059689 -0.000012032 0.000570254 6 8 -0.000147520 0.000076661 -0.000658119 7 8 0.000146851 0.000076871 -0.000637470 8 1 0.000022603 -0.000100841 0.000035328 9 1 -0.000098167 0.000024003 -0.000002080 10 1 0.000099400 0.000019220 -0.000002567 11 1 -0.000024100 -0.000096141 0.000035110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000658119 RMS 0.000235845 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= 1 Difference= 6.8560753593D-04 Isotropic polarizability= 44.70 Bohr**3. 1 2 3 1 0.603100D+02 2 -0.223928D-05 0.430281D+02 3 0.137489D-02 0.457028D-03 0.307550D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 1.4651478706D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 1 D= 8.0690371988D-04 Max difference in off-diagonal hyperpolarizabilities= 2.7722098721D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.165086D-03 K= 2 block: 1 2 1 -0.689870D+02 2 -0.458110D-04 -0.247901D+02 K= 3 block: 1 2 3 1 -0.967836D-02 2 -0.695935D-02 -0.125087D-01 3 0.142148D-04 -0.395953D+02 0.183795D-02 Full mass-weighted force constant matrix: Low frequencies --- -10.5046 -6.0744 -4.2367 0.0006 0.0011 0.0013 Low frequencies --- 38.7633 140.6662 398.9933 Diagonal vibrational polarizability: 19.3134127 6.9715392 6.4939602 Diagonal vibrational hyperpolarizability: -0.0003014 -40.5174556 -0.0086115 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 38.7450 140.6662 398.9933 Red. masses -- 1.8353 15.7211 12.0263 Frc consts -- 0.0016 0.1833 1.1280 IR Inten -- 0.0000 3.9448 12.1762 Raman Activ -- 0.1281 0.0531 1.6268 Depolar (P) -- 0.7500 0.7500 0.7039 Depolar (U) -- 0.8571 0.8571 0.8263 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.74 0.00 0.34 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.07 0.01 0.11 0.00 3 6 0.00 0.00 -0.17 0.00 0.00 0.04 -0.05 0.21 0.00 4 6 0.00 0.00 0.17 0.00 0.00 0.04 0.05 0.21 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.07 -0.01 0.11 0.00 6 8 0.00 0.00 0.08 0.00 0.00 -0.46 0.26 -0.45 0.00 7 8 0.00 0.00 -0.08 0.00 0.00 -0.46 -0.26 -0.45 0.00 8 1 -0.23 0.18 -0.38 0.02 0.00 0.06 -0.02 0.24 0.00 9 1 0.23 -0.18 -0.38 -0.02 0.00 0.06 -0.02 0.24 0.00 10 1 0.23 0.18 0.38 0.02 0.00 0.06 0.02 0.24 0.00 11 1 -0.23 -0.18 0.38 -0.02 0.00 0.06 0.02 0.24 0.00 4 5 6 A A A Frequencies -- 546.3358 547.7853 554.0457 Red. masses -- 3.1119 2.0850 4.6066 Frc consts -- 0.5473 0.3686 0.8331 IR Inten -- 0.0000 5.1610 5.4446 Raman Activ -- 1.8988 0.7116 2.0702 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 -0.11 0.14 0.00 0.00 2 6 0.00 0.00 0.27 0.00 0.00 0.18 0.13 -0.09 0.00 3 6 0.00 0.00 0.07 0.00 0.00 0.03 -0.16 -0.17 0.00 4 6 0.00 0.00 -0.07 0.00 0.00 0.03 -0.16 0.17 0.00 5 6 0.00 0.00 -0.27 0.00 0.00 0.18 0.13 0.09 0.00 6 8 0.00 0.00 -0.11 0.00 0.00 -0.07 -0.01 0.23 0.00 7 8 0.00 0.00 0.11 0.00 0.00 -0.07 -0.01 -0.23 0.00 8 1 -0.01 0.42 -0.17 -0.13 0.38 -0.25 -0.30 -0.30 0.00 9 1 0.01 -0.42 -0.17 0.13 -0.38 -0.25 -0.30 -0.29 0.00 10 1 0.01 0.42 0.17 -0.13 -0.38 -0.25 -0.30 0.30 0.00 11 1 -0.01 -0.42 0.17 0.13 0.38 -0.25 -0.30 0.30 0.00 7 8 9 A A A Frequencies -- 624.8699 663.1709 813.7059 Red. masses -- 13.2605 6.9698 7.2527 Frc consts -- 3.0506 1.8060 2.8293 IR Inten -- 1.1457 45.7819 0.6753 Raman Activ -- 8.6437 3.1104 10.7156 Depolar (P) -- 0.1951 0.7500 0.1054 Depolar (U) -- 0.3265 0.8571 0.1907 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.30 0.00 -0.04 0.00 0.00 0.00 0.41 0.00 2 6 0.43 -0.01 0.00 -0.04 -0.26 0.00 0.05 0.08 0.00 3 6 0.10 0.04 0.00 0.29 -0.25 0.00 0.03 -0.38 0.00 4 6 -0.10 0.04 0.00 0.29 0.25 0.00 -0.03 -0.38 0.00 5 6 -0.43 -0.01 0.00 -0.04 0.26 0.00 -0.05 0.08 0.00 6 8 0.45 0.14 0.00 -0.20 -0.04 0.00 0.09 0.06 0.00 7 8 -0.45 0.14 0.00 -0.20 0.04 0.00 -0.09 0.06 0.00 8 1 -0.05 -0.13 0.01 0.25 -0.24 -0.03 0.06 -0.35 -0.01 9 1 -0.05 -0.13 -0.01 0.25 -0.25 0.03 0.06 -0.35 0.01 10 1 0.05 -0.13 -0.01 0.25 0.24 -0.03 -0.06 -0.35 0.01 11 1 0.05 -0.13 0.01 0.25 0.25 0.03 -0.06 -0.35 -0.01 10 11 12 A A A Frequencies -- 832.3549 928.8804 1029.0212 Red. masses -- 1.5049 7.4671 2.1322 Frc consts -- 0.6143 3.7959 1.3302 IR Inten -- 15.5244 111.6356 6.2760 Raman Activ -- 0.8929 0.7250 7.0336 Depolar (P) -- 0.7500 0.7500 0.4774 Depolar (U) -- 0.8571 0.8571 0.6462 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.05 0.52 0.00 0.00 0.00 -0.02 0.00 2 6 0.00 0.00 -0.12 -0.10 -0.11 0.00 -0.02 0.02 0.00 3 6 0.00 0.00 0.08 -0.03 0.19 0.00 0.22 -0.01 0.00 4 6 0.00 0.00 0.08 -0.03 -0.19 0.00 -0.22 -0.01 0.00 5 6 0.00 0.00 -0.12 -0.10 0.11 0.00 0.02 0.02 0.00 6 8 0.00 0.00 0.03 -0.18 0.02 0.00 -0.01 -0.02 0.00 7 8 0.00 0.00 0.03 -0.18 -0.02 0.00 0.01 -0.02 0.00 8 1 -0.43 0.11 -0.20 0.15 0.33 0.02 0.44 0.18 -0.01 9 1 0.43 -0.11 -0.20 0.15 0.33 -0.02 0.44 0.18 0.01 10 1 -0.43 -0.11 -0.20 0.15 -0.33 0.02 -0.44 0.18 0.01 11 1 0.43 0.11 -0.20 0.15 -0.33 -0.02 -0.44 0.18 -0.01 13 14 15 A A A Frequencies -- 1040.1619 1074.1142 1176.4991 Red. masses -- 2.3180 5.6696 1.2560 Frc consts -- 1.4776 3.8539 1.0243 IR Inten -- 0.0000 340.6473 2.8964 Raman Activ -- 0.0154 0.0055 2.8630 Depolar (P) -- 0.7499 0.7500 0.7500 Depolar (U) -- 0.8570 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.22 0.00 0.00 0.00 0.00 -0.02 2 6 0.00 0.00 -0.15 -0.20 0.31 0.00 0.00 0.00 0.09 3 6 0.00 0.00 0.19 0.09 -0.19 0.00 0.00 0.00 -0.05 4 6 0.00 0.00 -0.19 0.09 0.19 0.00 0.00 0.00 -0.05 5 6 0.00 0.00 0.15 -0.20 -0.31 0.00 0.00 0.00 0.09 6 8 0.00 0.00 0.03 0.00 -0.03 0.00 0.00 0.00 -0.01 7 8 0.00 0.00 -0.03 0.00 0.03 0.00 0.00 0.00 -0.01 8 1 -0.18 0.41 -0.13 -0.19 -0.33 -0.05 -0.31 -0.38 0.00 9 1 0.18 -0.41 -0.13 -0.19 -0.33 0.05 0.31 0.38 0.00 10 1 0.18 0.41 0.13 -0.19 0.33 -0.05 -0.31 0.38 0.00 11 1 -0.18 -0.41 0.13 -0.19 0.33 0.05 0.31 -0.38 0.00 16 17 18 A A A Frequencies -- 1235.2624 1260.5551 1315.5329 Red. masses -- 7.5198 1.1131 1.7842 Frc consts -- 6.7605 1.0421 1.8193 IR Inten -- 190.3836 0.0002 21.0320 Raman Activ -- 1.8228 8.7715 2.1110 Depolar (P) -- 0.7456 0.7500 0.7351 Depolar (U) -- 0.8543 0.8571 0.8473 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.29 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 2 6 0.16 -0.37 0.00 0.00 0.00 0.04 -0.05 0.10 0.00 3 6 0.18 0.18 0.00 0.00 0.00 0.05 0.13 0.03 0.00 4 6 -0.18 0.18 0.00 0.00 0.00 -0.05 -0.13 0.03 0.00 5 6 -0.16 -0.37 0.00 0.00 0.00 -0.04 0.05 0.10 0.00 6 8 -0.09 0.03 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.00 7 8 0.09 0.03 0.00 0.00 0.00 0.01 0.01 -0.03 0.00 8 1 -0.22 -0.25 0.03 -0.43 -0.25 -0.02 -0.30 -0.38 0.01 9 1 -0.22 -0.25 -0.03 0.43 0.25 -0.02 -0.30 -0.38 0.00 10 1 0.22 -0.25 -0.03 0.43 -0.25 0.02 0.30 -0.38 0.00 11 1 0.22 -0.25 0.03 -0.43 0.25 0.02 0.30 -0.38 0.01 19 20 21 A A A Frequencies -- 1330.0444 1482.4170 1505.1857 Red. masses -- 1.5816 1.0675 1.0989 Frc consts -- 1.6485 1.3822 1.4669 IR Inten -- 7.8534 0.2033 19.2270 Raman Activ -- 0.1068 12.8347 12.7657 Depolar (P) -- 0.7500 0.7500 0.5617 Depolar (U) -- 0.8571 0.8571 0.7193 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 3 6 0.08 0.13 0.00 0.04 -0.03 0.00 -0.05 0.04 0.00 4 6 0.08 -0.13 0.00 0.04 0.03 0.00 0.05 0.04 0.00 5 6 0.01 0.02 0.00 0.01 0.01 0.00 0.00 0.01 0.00 6 8 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.36 -0.33 0.03 -0.28 0.28 -0.31 0.27 -0.28 0.32 9 1 -0.36 -0.33 -0.03 -0.28 0.28 0.31 0.27 -0.28 -0.32 10 1 -0.36 0.33 0.03 -0.28 -0.28 -0.31 -0.27 -0.28 -0.32 11 1 -0.36 0.33 -0.03 -0.28 -0.28 0.31 -0.27 -0.28 0.32 22 23 24 A A A Frequencies -- 1882.6829 1952.1552 3091.8822 Red. masses -- 13.0998 12.8720 1.0604 Frc consts -- 27.3570 28.9019 5.9726 IR Inten -- 587.0320 103.9515 9.9702 Raman Activ -- 5.4076 20.2562 27.2505 Depolar (P) -- 0.7500 0.2469 0.7500 Depolar (U) -- 0.8571 0.3960 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 2 6 0.50 0.30 0.00 0.53 0.26 0.00 0.00 0.00 0.00 3 6 -0.04 -0.03 0.00 -0.03 -0.04 0.00 0.03 -0.04 0.00 4 6 -0.04 0.03 0.00 0.03 -0.04 0.00 0.03 0.04 0.00 5 6 0.50 -0.30 0.00 -0.53 0.26 0.00 0.00 0.00 0.00 6 8 -0.35 -0.17 0.00 -0.33 -0.16 0.00 0.00 0.00 0.00 7 8 -0.35 0.17 0.00 0.33 -0.16 0.00 0.00 0.00 0.00 8 1 0.04 0.04 0.00 0.04 0.05 -0.02 -0.19 0.21 0.41 9 1 0.04 0.04 0.00 0.04 0.05 0.02 -0.19 0.21 -0.41 10 1 0.04 -0.04 0.00 -0.04 0.05 0.02 -0.19 -0.21 0.41 11 1 0.04 -0.04 0.00 -0.04 0.05 -0.02 -0.19 -0.21 -0.41 25 26 27 A A A Frequencies -- 3097.1389 3126.6896 3140.9952 Red. masses -- 1.0626 1.1060 1.1035 Frc consts -- 6.0055 6.3708 6.4145 IR Inten -- 0.0252 0.0000 2.4230 Raman Activ -- 162.7640 53.1749 72.7176 Depolar (P) -- 0.0189 0.7500 0.7500 Depolar (U) -- 0.0372 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.04 0.00 0.00 0.00 -0.07 0.00 0.00 0.07 4 6 0.03 0.04 0.00 0.00 0.00 0.07 0.00 0.00 0.07 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.19 -0.21 -0.41 -0.20 0.22 0.40 0.20 -0.22 -0.40 9 1 0.19 -0.21 0.41 0.20 -0.22 0.40 -0.20 0.22 -0.40 10 1 -0.19 -0.21 0.41 0.20 0.22 -0.40 0.20 0.22 -0.40 11 1 -0.19 -0.21 -0.41 -0.20 -0.22 -0.40 -0.20 -0.22 -0.40 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 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 Molecular mass: 100.01604 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 305.75661 770.242761053.71555 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28328 0.11245 0.08220 Rotational constants (GHZ): 5.90254 2.34308 1.71274 Zero-point vibrational energy 208329.0 (Joules/Mol) 49.79183 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 55.75 202.39 574.06 786.05 788.14 (Kelvin) 797.15 899.05 954.15 1170.74 1197.57 1336.45 1480.53 1496.56 1545.41 1692.72 1777.26 1813.66 1892.76 1913.63 2132.86 2165.62 2708.76 2808.71 4448.52 4456.09 4498.60 4519.19 Zero-point correction= 0.079348 (Hartree/Particle) Thermal correction to Energy= 0.085218 Thermal correction to Enthalpy= 0.086162 Thermal correction to Gibbs Free Energy= 0.048562 Sum of electronic and zero-point Energies= -380.443725 Sum of electronic and thermal Energies= -380.437856 Sum of electronic and thermal Enthalpies= -380.436912 Sum of electronic and thermal Free Energies= -380.474511 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 53.475 20.339 79.136 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.719 Rotational 0.889 2.981 27.009 Vibrational 51.698 14.377 12.408 Vibration 1 0.594 1.981 5.322 Vibration 2 0.615 1.913 2.795 Vibration 3 0.765 1.472 0.966 Vibration 4 0.902 1.148 0.552 Vibration 5 0.903 1.145 0.549 Vibration 6 0.909 1.131 0.536 Q Log10(Q) Ln(Q) Total Bot 0.460296D-22 -22.336962 -51.432757 Total V=0 0.144764D+15 14.160660 32.606123 Vib (Bot) 0.656551D-35 -35.182732 -81.011234 Vib (Bot) 1 0.534065D+01 0.727594 1.675347 Vib (Bot) 2 0.144526D+01 0.159946 0.368288 Vib (Bot) 3 0.447044D+00 -0.349650 -0.805098 Vib (Bot) 4 0.288255D+00 -0.540223 -1.243910 Vib (Bot) 5 0.287094D+00 -0.541976 -1.247945 Vib (Bot) 6 0.282147D+00 -0.549524 -1.265326 Vib (V=0) 0.206486D+02 1.314890 3.027646 Vib (V=0) 1 0.586400D+01 0.768194 1.768833 Vib (V=0) 2 0.202930D+01 0.307347 0.707693 Vib (V=0) 3 0.117071D+01 0.068448 0.157608 Vib (V=0) 4 0.107714D+01 0.032272 0.074310 Vib (V=0) 5 0.107656D+01 0.032039 0.073772 Vib (V=0) 6 0.107411D+01 0.031050 0.071496 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.393151D+08 7.594560 17.487120 Rotational 0.178324D+06 5.251210 12.091357 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000029014 0.000019010 -0.000020070 2 6 -0.000023384 -0.000059365 0.000057104 3 6 0.000060567 0.000019106 -0.000073374 4 6 -0.000046413 0.000000421 0.000083253 5 6 0.000044214 -0.000005355 -0.000041931 6 8 0.000021110 0.000022027 -0.000165354 7 8 -0.000146368 0.000001257 0.000078896 8 1 0.000057276 -0.000025614 -0.000011427 9 1 0.000047513 0.000026734 -0.000013760 10 1 0.000007528 0.000027046 0.000053024 11 1 0.000006972 -0.000025266 0.000053640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165354 RMS 0.000055459 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O -0.000029( 1) 0.000019( 12) -0.000020( 23) 2 C -0.000023( 2) -0.000059( 13) 0.000057( 24) 3 C 0.000061( 3) 0.000019( 14) -0.000073( 25) 4 C -0.000046( 4) 0.000000( 15) 0.000083( 26) 5 C 0.000044( 5) -0.000005( 16) -0.000042( 27) 6 O 0.000021( 6) 0.000022( 17) -0.000165( 28) 7 O -0.000146( 7) 0.000001( 18) 0.000079( 29) 8 H 0.000057( 8) -0.000026( 19) -0.000011( 30) 9 H 0.000048( 9) 0.000027( 20) -0.000014( 31) 10 H 0.000008( 10) 0.000027( 21) 0.000053( 32) 11 H 0.000007( 11) -0.000025( 22) 0.000054( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000165354 RMS 0.000055459 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 --- 0.00012 0.01187 0.02717 0.03498 0.04186 Eigenvalues --- 0.04933 0.05211 0.06597 0.07884 0.11373 Eigenvalues --- 0.11977 0.16517 0.21061 0.23792 0.27072 Eigenvalues --- 0.27661 0.28259 0.45241 0.49511 0.55327 Eigenvalues --- 0.71683 0.75612 0.76871 0.84507 0.89315 Eigenvalues --- 1.81006 1.92808 Angle between quadratic step and forces= 50.21 degrees. Linear search not attempted -- first point. TrRot= -0.000207 0.000034 -0.000141 -0.000021 0.000000 -0.000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.55770 -0.00003 0.00000 0.00024 0.00004 -1.55767 Y1 0.00031 0.00002 0.00000 0.00009 0.00019 0.00051 Z1 -1.06741 -0.00002 0.00000 0.00017 0.00002 -1.06739 X2 -1.57166 -0.00002 0.00000 0.00009 -0.00012 -1.57178 Y2 -0.00049 -0.00006 0.00000 -0.00018 -0.00008 -0.00058 Z2 1.56025 0.00006 0.00000 -0.00001 -0.00016 1.56009 X3 1.13666 0.00006 0.00000 0.00033 0.00012 1.13678 Y3 -0.00078 0.00002 0.00000 -0.00022 -0.00023 -0.00101 Z3 2.53210 -0.00007 0.00000 0.00000 -0.00014 2.53196 X4 2.77168 -0.00005 0.00000 0.00012 -0.00009 2.77159 Y4 -0.00019 0.00000 0.00000 0.00017 0.00009 -0.00011 Z4 0.14608 0.00008 0.00000 0.00030 0.00016 0.14625 X5 0.88778 0.00004 0.00000 0.00002 -0.00019 0.88759 Y5 0.00095 -0.00001 0.00000 -0.00010 -0.00010 0.00085 Z5 -2.02887 -0.00004 0.00000 0.00009 -0.00005 -2.02893 X6 -3.49962 0.00002 0.00000 -0.00055 -0.00076 -3.50039 Y6 -0.00161 0.00002 0.00000 0.00040 0.00058 -0.00104 Z6 2.73827 -0.00017 0.00000 -0.00125 -0.00139 2.73688 X7 1.29050 -0.00015 0.00000 -0.00137 -0.00157 1.28893 Y7 0.00205 0.00000 0.00000 -0.00026 -0.00028 0.00178 Z7 -4.25207 0.00008 0.00000 -0.00007 -0.00021 -4.25228 X8 1.40619 0.00006 0.00000 0.00128 0.00114 1.40733 Y8 1.66145 -0.00003 0.00000 -0.00059 -0.00062 1.66083 Z8 3.73207 -0.00001 0.00000 0.00020 0.00006 3.73213 X9 1.40622 0.00005 0.00000 0.00132 0.00105 1.40727 Y9 -1.66352 0.00003 0.00000 -0.00025 -0.00027 -1.66379 Z9 3.73134 -0.00001 0.00000 -0.00036 -0.00050 3.73084 X10 3.98727 0.00001 0.00000 0.00082 0.00055 3.98782 Y10 -1.66293 0.00003 0.00000 0.00067 0.00053 -1.66240 Z10 -0.03613 0.00005 0.00000 0.00116 0.00102 -0.03511 X11 3.98813 0.00001 0.00000 -0.00002 -0.00016 3.98797 Y11 1.66203 -0.00003 0.00000 0.00032 0.00019 1.66222 Z11 -0.03494 0.00005 0.00000 0.00132 0.00118 -0.03376 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.001573 0.001800 YES RMS Displacement 0.000600 0.001200 YES Predicted change in Energy=-3.632343D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C4H4O3|PCUSER|14-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Succinic anhydride||0,1|O,-0.8243 001301,0.000165877,-0.5648503538|C,-0.8316849493,-0.0002616324,0.82564 65576|C,0.6014956809,-0.0004104328,1.3399305127|C,1.4667088962,-0.0001 022639,0.077303455|C,0.4697939135,0.0005045807,-1.0736325003|O,-1.8519 215607,-0.0008545925,1.4490325235|O,0.6829035259,0.0010872379,-2.25010 01574|H,0.7441223837,0.8792013527,1.9749256156|H,0.7441405035,-0.88029 49786,1.974540212|H,2.1099739052,-0.8799862265,-0.019121214|H,2.110427 6157,0.8795101643,-0.0184893526||Version=x86-Win32-G03RevB.04|State=1- A|HF=-380.5230735|RMSD=7.293e-009|RMSF=5.546e-005|Dipole=1.4187454,-0. 0002366,0.9721896|DipoleDeriv=-1.1188463,-0.0002858,0.5421602,-0.00026 44,-0.1531689,0.0005359,0.5421607,0.0006397,-1.5385195,1.4019139,0.000 184,-0.1951322,0.0003814,0.2989079,-0.0006491,-0.5821195,-0.0006413,1. 8279652,-0.215347,-0.0000026,-0.1485229,0.0000629,0.0961744,0.0000581, -0.1544587,0.0000207,-0.0358755,-0.1612455,0.0001375,-0.1753977,0.0001 597,0.096174,0.0001905,-0.1694618,0.0001074,-0.0899776,1.5108252,0.000 2886,-0.6242718,0.000154,0.2989085,-0.0008156,-0.2372861,-0.0007451,1. 7190554,-1.048179,-0.0001991,0.3968729,-0.0003229,-0.3366432,0.0003083 ,0.3019693,0.000174,-0.7484894,-0.5522934,-0.0000544,0.1100425,-0.0001 068,-0.336643,0.0004475,0.2049473,0.0004692,-1.2443749,0.0508636,-0.00 6614,0.0108106,-0.0104836,0.0090851,-0.0748256,0.0323966,-0.0444301,0. 0224721,0.0508331,0.0066026,0.0108109,0.010469,0.0090599,0.0748031,0.0 324045,0.0444199,0.0225253,0.0407752,0.043787,0.0363202,0.0735275,0.00 90489,-0.0172605,0.0147404,-0.0098795,0.0325948,0.0407003,-0.0438437,0 .0363073,-0.0735769,0.0090964,0.0172075,0.0147072,0.009865,0.0326241|P olar=48.550093,0.0057394,30.7550037,-8.0584533,-0.0118349,54.7879516|P olarDeriv=-4.9200206,0.0004268,-0.0618949,-1.4585895,-0.0002315,-0.387 9507,-0.0003479,-1.1813432,0.0000123,0.0002434,-0.8095138,0.0001152,-0 .1978301,0.000381,-0.0424153,-2.2278066,0.0006009,-3.4394293,3.7727158 ,0.0030158,-0.5681002,-2.3382855,-0.0010838,1.4605494,0.0026939,0.4092 588,0.0025724,-0.0016935,0.1980495,0.001682,-1.0160297,-0.0008668,-0.1 294058,1.7768358,0.0009202,0.1108332,0.6239689,-0.0007918,-0.230038,1. 2104036,-0.000156,-0.5499629,-0.000453,-1.1841999,0.0016158,0.0004004, -4.4254487,-0.0021818,-0.0735021,0.0002186,-2.6048058,-1.9217975,-0.00 16396,-1.2847906,-2.1067809,-0.0009779,-2.5122386,-0.4793244,-0.000885 5,0.8667514,-0.0016878,-4.5545479,0.0027299,-0.0014528,0.4929753,0.000 8705,1.2634561,-0.0021573,0.7256638,1.568946,0.0007656,-0.7041917,1.14 97515,0.0000826,-0.3257358,0.5283808,0.0000311,-0.1049596,0.000997,0.3 324219,-0.0002688,0.0003944,0.3101844,-0.0022518,-0.2438425,0.0003036, -0.4830909,-1.223918,-0.0030777,5.4510515,-12.1737632,-0.0041083,-0.54 24757,4.8933173,0.0018348,-3.4895375,-0.003124,-3.4236769,-0.0042731,0 .0016945,2.1755103,-0.002143,2.6533886,0.0012826,0.1749705,-4.913391,- 0.002863,6.4299966,1.9739896,0.0021888,-0.0326301,-4.3228896,-0.000507 9,0.843433,0.000769,0.7930862,0.0044737,-0.0006619,-3.9781166,0.003823 4,-2.1865334,-0.0007421,-0.5690633,2.4184236,0.0058366,-15.6994728,0.7 197803,1.3951593,0.363167,1.2013089,0.0534457,0.4125902,0.8341039,0.94 5098,4.1418768,0.3876733,3.3433162,2.2630097,0.5300082,0.2810314,1.760 6697,1.1144259,2.5450927,4.8115552,0.7195457,-1.3954985,0.3632938,1.20 03406,-0.0533776,0.4126105,-0.8341874,0.9455047,-4.145293,-0.3879401,3 .3434544,-2.2621277,0.5300848,-0.2811339,1.7611903,1.1141468,-2.544817 8,4.8082338,5.1185801,-2.5075229,1.773277,-0.2181103,0.1499412,0.26804 94,-2.3369362,3.4591608,-4.1453085,0.1947385,-0.3259374,-0.7595599,-0. 6301373,0.3779875,-0.2974454,1.1468941,-1.432918,-0.2430631,5.1222329, 2.5080262,1.7733755,-0.2165519,-0.1490103,0.2684269,2.3381725,3.459237 5,4.1418625,-0.1933961,-0.3244736,0.7587636,-0.6290627,-0.3763048,-0.2 962678,1.1472408,1.4321001,-0.240723|HyperPolar=68.4662914,0.0318262,3 2.6625077,-0.0251873,-31.0758602,0.0059418,22.3819468,8.89133,-0.01250 62,84.0848013|PG=C01 [X(C4H4O3)]|NImag=0||0.39449349,0.00004691,0.0393 3524,-0.01510914,-0.00014101,0.40619063,-0.11593458,0.00001187,-0.0754 0828,0.98349512,0.00001246,-0.05552443,0.00002683,0.00031127,0.2171154 0,-0.04975831,0.00002492,-0.16677830,-0.26965394,-0.00022365,0.5779780 8,-0.00750547,0.00000579,-0.01062683,-0.15322401,0.00000701,-0.0421471 9,0.41823970,0.00000390,0.02242541,0.00001600,0.00001954,-0.09124807,0 .00000086,-0.00000137,0.57854469,-0.02052359,0.00001969,-0.03469332,-0 .02450299,-0.00000886,-0.08989746,0.01623994,-0.00002098,0.57507938,-0 .04163690,0.00000556,-0.00731341,-0.03248197,-0.00000205,0.01783962,-0 .11222845,-0.00001236,0.05096978,0.56557945,-0.00000931,0.02242540,0.0 0000699,-0.00000476,-0.00283255,-0.00000267,-0.00001393,-0.08413529,0. 00001408,0.00005859,0.57854489,0.00258336,0.00000899,-0.00056195,0.011 52724,-0.00000173,0.01140604,0.05550065,0.00001770,-0.15343655,-0.0407 8546,0.00005705,0.42774013,-0.20228571,-0.00001169,-0.01633721,-0.0026 3841,-0.00003702,0.09621130,0.01557349,-0.00000312,-0.00075965,-0.1205 8336,0.00002741,-0.05478074,0.44926981,0.00000475,-0.05552449,0.000007 01,-0.00001446,-0.00477281,0.00002690,-0.00000239,-0.00283258,0.000009 08,0.00001680,-0.09124806,0.00001430,0.00003661,0.21711530,-0.04198718 ,0.00000564,-0.08042541,0.04764820,0.00002735,-0.05831765,-0.00707202, 0.00001776,-0.03664940,-0.03713653,0.00001717,-0.12253864,-0.06288800, -0.00043411,1.11220429,-0.00416938,-0.00002518,0.05698134,-0.66329652, -0.00030062,0.30120242,-0.03860913,-0.00002585,0.02121751,-0.00656852, -0.00000096,-0.00502083,0.01367001,0.00000251,-0.00789597,0.70317190,- 0.00003577,0.01542303,0.00004467,-0.00031959,-0.07193979,0.00017744,-0 .00000761,0.01916301,0.00001216,-0.00000267,0.00263218,-0.00000121,0.0 0001665,0.00508099,-0.00000225,0.00035324,0.02997001,0.07752959,0.0000 4755,-0.06668627,0.31735076,0.00017888,-0.26878518,0.00125383,0.000006 25,0.01545741,-0.00024357,0.00000021,-0.00176193,-0.03069201,-0.000000 39,0.00324002,-0.37750578,-0.00023456,0.32399920,-0.01326316,-0.000035 83,0.08104925,-0.00839044,0.00000581,-0.02215375,-0.00416022,0.0000024 1,-0.00117567,0.01597768,0.00000790,-0.01987334,-0.11196925,-0.0000528 5,0.10396618,-0.00317973,-0.00000505,0.01035700,0.11925114,-0.00002932 ,0.01542305,0.00003977,-0.00000155,0.00508099,-0.00001011,0.00000498,0 .00263219,0.00000340,-0.00000087,0.01916301,0.00003294,-0.00004639,-0. 07193961,0.00036664,-0.00000205,-0.00117446,0.00000383,0.00007775,0.02 996982,0.06050102,0.00003535,-0.05759258,0.00064230,-0.00000565,0.0253 0045,-0.00595294,0.00000456,-0.00417021,0.00009034,0.00003075,-0.03912 932,0.08781781,0.00036880,-0.82011462,0.00483675,0.00000426,-0.0090603 2,-0.15150633,-0.00043706,0.90792216,-0.00192938,0.00337189,-0.0046130 3,-0.00314050,-0.03120290,-0.01687063,-0.05166475,-0.03280720,-0.02106 416,0.00296709,0.01703882,0.01189321,-0.00536310,0.00067260,0.00154318 ,0.00050870,0.00465965,0.00096638,0.00142755,-0.00049471,0.00066673,0. 05545461,0.00006411,-0.00099690,0.00137826,0.00045976,0.00201404,0.000 86596,-0.03078878,-0.22523472,-0.12707056,0.00140148,0.00302277,0.0026 9265,0.00025465,0.00004835,0.00097909,-0.00015635,0.00060815,0.0002312 7,0.00007301,-0.00018630,0.00024022,0.03365737,0.24046330,-0.00238773, 0.00126018,-0.00035928,-0.00350939,-0.00911711,-0.00906933,-0.01949740 ,-0.12699233,-0.13414098,-0.00368110,-0.01736170,-0.01210711,0.0029263 5,-0.00098938,-0.00164177,0.00147611,0.00102995,0.00063287,-0.00093640 ,0.00041702,-0.00128278,0.02186500,0.13620582,0.14652913,-0.00192796,- 0.00336831,-0.00461497,-0.00314365,0.03120593,-0.01685360,-0.05166610, 0.03281637,-0.02104613,0.00296787,-0.01704212,0.01188379,-0.00536690,- 0.00067350,0.00154355,0.00051433,-0.00465784,0.00096178,0.00142886,0.0 0049379,0.00066790,0.00153717,-0.00471865,0.00345915,0.05545301,-0.000 06337,-0.00099470,-0.00137898,-0.00046345,0.00201019,-0.00086237,0.030 80179,-0.22535399,0.12703816,-0.00139904,0.00301660,-0.00268666,-0.000 25561,0.00004868,-0.00097923,0.00015566,0.00060898,-0.00023247,-0.0000 7282,-0.00018580,-0.00023995,0.00471621,-0.02175522,0.01552670,-0.0336 6607,0.24058922,-0.00238775,-0.00126001,-0.00035893,-0.00350960,0.0091 2072,-0.00906664,-0.01948287,0.12695721,-0.13403158,-0.00368177,0.0173 6622,-0.01210012,0.00292878,0.00098957,-0.00164330,0.00147808,-0.00103 060,0.00063287,-0.00093732,-0.00041532,-0.00128396,0.00346020,-0.01554 238,0.01218000,0.02184731,-0.13616667,0.14641163,-0.00291978,-0.002392 07,-0.00200419,-0.00062237,0.00067990,0.00109223,-0.00737616,0.0100465 8,0.00032728,-0.13692851,0.13022752,0.01357813,-0.01514892,0.01977226, 0.00114470,-0.00102038,-0.00021023,0.00001089,0.00143785,-0.00264319,0 .00111689,-0.00090796,-0.00020283,0.00045025,0.00111080,0.00004402,-0. 00016472,0.14925284,-0.00130587,-0.00099501,0.00043840,-0.00100456,0.0 0004892,0.00011685,-0.00301648,0.00302566,-0.00033313,0.12957200,-0.22 534342,-0.01720748,-0.00096326,0.00199846,-0.00011759,-0.00025042,-0.0 0018646,0.00001837,-0.00016009,0.00061086,0.00022854,0.00022913,0.0006 0495,0.00012932,-0.00015858,0.00141185,0.00010866,-0.13912340,0.240579 37,-0.00422882,-0.00268874,0.00063177,-0.00029258,-0.00098322,-0.00638 319,0.01588718,-0.02216269,-0.00176894,0.01201097,-0.01529522,-0.04876 326,-0.01220945,0.02581350,0.00295074,0.00161413,0.00061121,0.00116544 ,0.00060423,-0.00397336,-0.00029679,0.00308005,-0.00016743,-0.00227422 ,-0.00092660,-0.00018756,0.00153280,-0.01452097,0.01783369,0.05261108, -0.00292117,0.00239106,-0.00200355,-0.00062268,-0.00067977,0.00109185, -0.00737889,-0.01003888,0.00031769,-0.13706437,-0.13028917,0.01349399, -0.01515768,-0.01976232,0.00113390,-0.00102129,0.00020921,0.00001114,0 .00143973,0.00264156,0.00111952,0.00111056,-0.00004379,-0.00016483,-0. 00090742,0.00020267,0.00044967,0.01312259,0.01618153,-0.00101815,0.149 40064,0.00131152,-0.00099659,-0.00043794,0.00100592,0.00004810,-0.0001 1412,0.00301100,0.00301369,0.00033696,-0.12963744,-0.22524554,0.017073 44,0.00098178,0.00202578,0.00011954,0.00025001,-0.00018564,-0.00001894 ,0.00015977,0.00060626,-0.00022982,0.00015914,0.00141157,-0.00010847,- 0.00023102,0.00060418,-0.00012740,-0.01619857,-0.02175519,0.00119982,0 .13918789,0.24047336,-0.00423145,0.00268743,0.00063364,-0.00029172,0.0 0098643,-0.00638682,0.01589766,0.02215567,-0.00174833,0.01193114,0.015 16711,-0.04874728,-0.01221718,-0.02580527,0.00293573,0.00161624,-0.000 61108,0.00116589,0.00060615,0.00397226,-0.00029201,-0.00092693,0.00018 710,0.00153347,0.00307782,0.00016903,-0.00227277,-0.00103049,-0.001215 63,0.00059459,-0.01443123,-0.01769305,0.05258389||0.00002901,-0.000019 01,0.00002007,0.00002338,0.00005936,-0.00005710,-0.00006057,-0.0000191 1,0.00007337,0.00004641,-0.00000042,-0.00008325,-0.00004421,0.00000535 ,0.00004193,-0.00002111,-0.00002203,0.00016535,0.00014637,-0.00000126, -0.00007890,-0.00005728,0.00002561,0.00001143,-0.00004751,-0.00002673, 0.00001376,-0.00000753,-0.00002705,-0.00005302,-0.00000697,0.00002527, -0.00005364|||@ YOU WILL NEVER "FIND" TIME FOR ANYTHING. IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON Job cpu time: 0 days 0 hours 30 minutes 14.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Tue Dec 14 23:02:50 2010.