Entering Gaussian System, Link 0=g03 Input=a0001.gjf Output=a0001.log Initial command: l1.exe .\gxx.inp a0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3824. 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 17-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; ----------------------- Guanidine (Garbamidine) ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.07423 0.09967 0.00655 N 1.32672 0.0836 -0.02877 N -0.85101 1.11759 0.05949 N -0.61099 -1.19025 -0.03936 H 1.74229 -0.67935 0.49554 H 1.75434 0.97142 0.20407 H -0.32146 1.97742 0.21654 H -0.16722 -1.79334 -0.72457 H -1.6156 -1.1508 -0.17033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074230 0.099671 0.006547 2 7 0 1.326717 0.083598 -0.028772 3 7 0 -0.851012 1.117592 0.059487 4 7 0 -0.610986 -1.190245 -0.039363 5 1 0 1.742292 -0.679350 0.495543 6 1 0 1.754338 0.971423 0.204070 7 1 0 -0.321456 1.977420 0.216535 8 1 0 -0.167218 -1.793341 -0.724568 9 1 0 -1.615602 -1.150798 -0.170327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.401484 0.000000 3 N 1.281544 2.412351 0.000000 4 N 1.397891 2.318940 2.322390 0.000000 5 H 2.036110 1.014741 3.185023 2.466791 0.000000 6 H 2.035344 1.012575 2.613450 3.213538 1.676351 7 H 1.905559 2.522540 1.021958 3.191146 3.375697 8 H 2.031422 2.497774 3.091254 1.014969 2.525050 9 H 1.992683 3.193902 2.404788 1.013884 3.455590 6 7 8 9 6 H 0.000000 7 H 2.306752 0.000000 8 H 3.492659 3.889486 0.000000 9 H 4.000061 3.407378 1.678649 0.000000 Stoichiometry CH5N3 Framework group C1[X(CH5N3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016535 0.123345 -0.000137 2 7 0 -1.004766 -0.867003 0.082123 3 7 0 -0.170808 1.395515 0.011684 4 7 0 1.265546 -0.426645 -0.088903 5 1 0 -0.819222 -1.681551 -0.493885 6 1 0 -1.946430 -0.520948 -0.055073 7 1 0 -1.159380 1.647374 -0.049053 8 1 0 1.425908 -1.195217 0.554326 9 1 0 1.968522 0.297210 0.010183 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4639320 10.1370180 5.2265648 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.031245921824 0.233087908168 -0.000258225530 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -0.031245921824 0.233087908168 -0.000258225530 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.031245921824 0.233087908168 -0.000258225530 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.031245921824 0.233087908168 -0.000258225530 0.8000000000D+00 0.1000000000D+01 Atom N2 Shell 5 S 6 bf 16 - 16 -1.898732339992 -1.638398746064 0.155189490930 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N2 Shell 6 SP 3 bf 17 - 20 -1.898732339992 -1.638398746064 0.155189490930 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N2 Shell 7 SP 1 bf 21 - 24 -1.898732339992 -1.638398746064 0.155189490930 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N2 Shell 8 D 1 bf 25 - 30 -1.898732339992 -1.638398746064 0.155189490930 0.8000000000D+00 0.1000000000D+01 Atom N3 Shell 9 S 6 bf 31 - 31 -0.322779573046 2.637140341771 0.022078910859 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N3 Shell 10 SP 3 bf 32 - 35 -0.322779573046 2.637140341771 0.022078910859 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N3 Shell 11 SP 1 bf 36 - 39 -0.322779573046 2.637140341771 0.022078910859 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N3 Shell 12 D 1 bf 40 - 45 -0.322779573046 2.637140341771 0.022078910859 0.8000000000D+00 0.1000000000D+01 Atom N4 Shell 13 S 6 bf 46 - 46 2.391535754534 -0.806242641780 -0.168002691816 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N4 Shell 14 SP 3 bf 47 - 50 2.391535754534 -0.806242641780 -0.168002691816 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N4 Shell 15 SP 1 bf 51 - 54 2.391535754534 -0.806242641780 -0.168002691816 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N4 Shell 16 D 1 bf 55 - 60 2.391535754534 -0.806242641780 -0.168002691816 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -1.548104925065 -3.177671024122 -0.933307969651 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -1.548104925065 -3.177671024122 -0.933307969651 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -3.678219134952 -0.984449394308 -0.104073818406 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -3.678219134952 -0.984449394308 -0.104073818406 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -2.190910689297 3.113086455632 -0.092696475308 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -2.190910689297 3.113086455632 -0.092696475308 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 2.694575249569 -2.258632341620 1.047524471739 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 2.694575249569 -2.258632341620 1.047524471739 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 3.719968140217 0.561646177927 0.019243174998 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 3.719968140217 0.561646177927 0.019243174998 0.1612777588D+00 0.1000000000D+01 There are 70 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. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.5746949117 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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. Keep R1 integrals in memory in canonical form, NReq= 3801871. 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) = -205.362583090 A.U. after 13 cycles Convg = 0.5338D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 70 NOA= 16 NOB= 16 NVA= 54 NVB= 54 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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. Store integrals in memory, NReq= 3520243. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 13 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.76D-15 Conv= 1.00D-12. Inverted reduced A of dimension 151 with in-core refinement. Isotropic polarizability for W= 0.000000 30.50 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.34657 -14.33518 -14.28005 -10.27628 -0.96515 Alpha occ. eigenvalues -- -0.86668 -0.83317 -0.59520 -0.53511 -0.51954 Alpha occ. eigenvalues -- -0.45304 -0.43531 -0.38302 -0.26994 -0.25532 Alpha occ. eigenvalues -- -0.22804 Alpha virt. eigenvalues -- 0.05603 0.06525 0.12023 0.12640 0.14605 Alpha virt. eigenvalues -- 0.17244 0.26557 0.33450 0.44889 0.58322 Alpha virt. eigenvalues -- 0.60833 0.61852 0.63796 0.68527 0.70596 Alpha virt. eigenvalues -- 0.72657 0.74887 0.80227 0.83695 0.87279 Alpha virt. eigenvalues -- 0.88125 0.90368 0.90380 0.92031 0.96082 Alpha virt. eigenvalues -- 1.01474 1.07941 1.26327 1.33095 1.37876 Alpha virt. eigenvalues -- 1.41982 1.44792 1.73890 1.78696 1.80226 Alpha virt. eigenvalues -- 1.82479 1.84011 1.99476 2.11494 2.18084 Alpha virt. eigenvalues -- 2.23480 2.35126 2.36935 2.47720 2.50894 Alpha virt. eigenvalues -- 2.59671 2.61137 2.67782 2.95108 2.97316 Alpha virt. eigenvalues -- 3.77900 3.82795 3.88808 4.25059 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.34657 -14.33518 -14.28005 -10.27628 -0.96515 1 1 C 1S 0.00002 0.00002 0.00006 0.99277 -0.13597 2 2S 0.00020 0.00021 0.00043 0.04783 0.27605 3 2PX -0.00020 0.00025 0.00004 0.00012 0.00229 4 2PY -0.00020 -0.00011 -0.00001 -0.00054 -0.02123 5 2PZ 0.00004 -0.00004 0.00000 0.00001 0.00019 6 3S -0.00042 -0.00042 -0.00084 -0.00868 0.06036 7 3PX 0.00003 -0.00009 -0.00050 -0.00059 -0.00852 8 3PY -0.00001 0.00003 -0.00088 0.00157 -0.00904 9 3PZ -0.00017 0.00017 -0.00001 0.00001 0.00040 10 4XX 0.00006 0.00005 0.00002 -0.00911 0.00352 11 4YY 0.00006 0.00006 -0.00055 -0.00876 0.00468 12 4ZZ -0.00002 -0.00002 0.00000 -0.00968 -0.01981 13 4XY 0.00002 0.00000 0.00015 -0.00001 0.00069 14 4XZ -0.00002 -0.00002 -0.00001 -0.00003 -0.00073 15 4YZ -0.00002 0.00001 0.00000 -0.00001 -0.00011 16 2 N 1S 0.99265 0.00020 0.00006 -0.00014 -0.11669 17 2S 0.03480 0.00001 0.00003 -0.00008 0.24093 18 2PX -0.00006 -0.00003 0.00000 -0.00022 0.03739 19 2PY 0.00025 0.00000 -0.00003 -0.00021 0.04412 20 2PZ -0.00080 0.00001 0.00000 -0.00001 -0.03660 21 3S 0.00403 0.00019 -0.00043 0.00176 0.23319 22 3PX -0.00002 -0.00008 -0.00013 0.00049 0.01460 23 3PY -0.00011 -0.00002 -0.00011 0.00017 0.01677 24 3PZ 0.00026 -0.00007 0.00001 0.00008 -0.01889 25 4XX -0.00831 -0.00011 0.00006 -0.00040 0.00634 26 4YY -0.00832 -0.00002 -0.00007 -0.00036 0.00449 27 4ZZ -0.00832 -0.00003 -0.00001 0.00001 -0.00737 28 4XY -0.00004 -0.00002 -0.00001 -0.00030 0.00241 29 4XZ 0.00001 0.00001 0.00000 0.00003 -0.00129 30 4YZ 0.00003 -0.00001 0.00000 0.00003 0.00364 31 3 N 1S -0.00005 -0.00006 0.99273 -0.00026 -0.07568 32 2S 0.00002 0.00000 0.03461 -0.00013 0.15219 33 2PX 0.00000 -0.00002 -0.00098 -0.00006 -0.01386 34 2PY 0.00002 0.00003 -0.00121 0.00020 -0.07839 35 2PZ 0.00000 0.00000 -0.00008 0.00000 -0.00226 36 3S 0.00005 0.00013 0.00421 0.00023 0.14867 37 3PX 0.00010 -0.00004 0.00068 0.00027 -0.00707 38 3PY -0.00003 -0.00002 -0.00016 0.00020 -0.03149 39 3PZ 0.00005 -0.00005 0.00003 0.00003 -0.00137 40 4XX -0.00001 -0.00004 -0.00818 -0.00019 -0.00133 41 4YY -0.00005 -0.00005 -0.00780 -0.00017 0.00596 42 4ZZ 0.00001 -0.00002 -0.00823 0.00003 -0.00765 43 4XY -0.00005 0.00005 -0.00008 0.00004 -0.00115 44 4XZ 0.00001 0.00001 0.00000 0.00000 0.00039 45 4YZ -0.00001 0.00001 0.00000 0.00000 0.00023 46 4 N 1S -0.00022 0.99265 0.00004 -0.00015 -0.10820 47 2S 0.00000 0.03480 -0.00003 -0.00010 0.22125 48 2PX 0.00002 -0.00010 -0.00001 0.00027 -0.05325 49 2PY 0.00001 0.00030 -0.00002 -0.00011 0.02856 50 2PZ -0.00001 0.00084 -0.00001 0.00001 0.03505 51 3S 0.00019 0.00405 0.00047 0.00196 0.22659 52 3PX 0.00009 0.00004 0.00004 -0.00070 -0.02359 53 3PY 0.00003 -0.00010 0.00013 0.00004 0.01378 54 3PZ 0.00007 -0.00028 0.00004 -0.00010 0.01847 55 4XX -0.00010 -0.00832 0.00000 -0.00052 0.00673 56 4YY -0.00001 -0.00829 -0.00009 -0.00019 0.00221 57 4ZZ -0.00003 -0.00832 -0.00004 0.00002 -0.00660 58 4XY -0.00002 0.00002 0.00005 0.00017 -0.00164 59 4XZ 0.00000 0.00002 0.00000 0.00004 -0.00034 60 4YZ 0.00001 -0.00002 -0.00001 -0.00001 -0.00390 61 5 H 1S 0.00028 0.00001 0.00003 -0.00005 0.06534 62 2S -0.00046 -0.00014 -0.00006 0.00030 -0.00224 63 6 H 1S 0.00029 -0.00001 -0.00002 0.00003 0.06345 64 2S -0.00047 -0.00004 0.00001 0.00019 0.00043 65 7 H 1S 0.00001 0.00000 0.00028 0.00013 0.03968 66 2S 0.00006 -0.00002 -0.00019 0.00026 -0.00140 67 8 H 1S 0.00001 0.00027 -0.00001 -0.00005 0.05935 68 2S -0.00012 -0.00044 -0.00004 0.00039 -0.00145 69 9 H 1S -0.00001 0.00029 0.00000 0.00004 0.05680 70 2S -0.00005 -0.00046 -0.00022 0.00027 -0.00280 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.86668 -0.83317 -0.59520 -0.53511 -0.51954 1 1 C 1S 0.01005 -0.05187 0.11975 -0.02326 -0.03070 2 2S -0.02135 0.10862 -0.26983 0.05472 0.07153 3 2PX -0.16988 -0.05763 -0.03657 0.18331 -0.15486 4 2PY -0.04720 0.23727 0.15205 0.16814 -0.00097 5 2PZ 0.00159 0.00106 0.00139 -0.05685 0.06340 6 3S -0.00993 0.03168 -0.19230 0.06492 0.05762 7 3PX 0.00975 -0.01363 -0.01680 0.05141 -0.06054 8 3PY 0.01241 -0.01857 0.02690 0.06113 0.03772 9 3PZ 0.00238 0.00044 0.00063 -0.01185 0.01617 10 4XX -0.00595 -0.01910 0.00823 0.00464 0.01055 11 4YY 0.00610 0.01223 0.00527 -0.00971 -0.01645 12 4ZZ 0.00139 -0.00672 0.01281 -0.00205 -0.00260 13 4XY 0.01999 -0.00594 -0.00390 0.00591 0.00984 14 4XZ 0.00017 -0.00021 0.00407 -0.00275 -0.00293 15 4YZ 0.00019 0.00004 0.00044 0.00383 -0.00438 16 2 N 1S -0.14629 0.06612 -0.03107 -0.00834 -0.00021 17 2S 0.30544 -0.13785 0.06883 0.01554 0.00214 18 2PX -0.02356 -0.00615 -0.26313 -0.17375 -0.15395 19 2PY 0.01784 0.03154 -0.11003 -0.09588 0.39951 20 2PZ -0.05516 0.02973 -0.04103 -0.05105 0.15083 21 3S 0.33686 -0.16677 0.08148 0.04339 0.00378 22 3PX -0.00842 -0.01039 -0.12285 -0.08472 -0.07412 23 3PY 0.01251 0.01542 -0.04957 -0.04154 0.19596 24 3PZ -0.03011 0.01487 -0.01978 -0.03368 0.07751 25 4XX 0.00301 -0.00333 0.00206 0.00287 0.01136 26 4YY 0.00271 0.00403 -0.00070 -0.00175 -0.00160 27 4ZZ -0.00738 0.00249 0.00174 0.00258 -0.01257 28 4XY -0.00539 0.00410 -0.01482 -0.00535 0.00046 29 4XZ 0.00101 0.00052 0.00909 0.00428 0.00926 30 4YZ 0.00649 -0.00520 0.00605 0.00381 -0.02004 31 3 N 1S 0.01353 -0.16835 -0.05176 0.02012 0.04641 32 2S -0.02691 0.34360 0.11021 -0.04006 -0.09468 33 2PX -0.02283 -0.06547 -0.09143 0.19463 0.01856 34 2PY 0.01293 -0.11284 0.07792 -0.13018 -0.07908 35 2PZ 0.00046 -0.00610 -0.00418 -0.01215 0.02400 36 3S -0.03497 0.36436 0.13566 -0.09572 -0.17601 37 3PX -0.01330 -0.02951 -0.03224 0.08030 0.01381 38 3PY 0.00336 -0.04632 0.02741 -0.02757 -0.02262 39 3PZ -0.00013 -0.00294 -0.00182 -0.00723 0.01343 40 4XX 0.00104 0.00265 0.01094 -0.01572 -0.00434 41 4YY -0.00005 0.00072 -0.01225 0.01221 0.01107 42 4ZZ 0.00118 -0.01566 -0.00355 0.00299 0.00280 43 4XY 0.00502 -0.00231 -0.00181 -0.00335 0.00720 44 4XZ 0.00009 0.00126 0.00092 -0.00123 -0.00116 45 4YZ 0.00009 0.00022 -0.00027 0.00273 -0.00230 46 4 N 1S 0.14184 0.08161 -0.04310 0.00726 -0.00451 47 2S -0.29697 -0.17345 0.09294 -0.01267 0.00607 48 2PX -0.00345 -0.00455 0.27554 -0.01611 0.10260 49 2PY -0.03522 0.02233 -0.02952 0.32796 0.02658 50 2PZ -0.05454 -0.03691 0.05491 -0.12525 0.03008 51 3S -0.31483 -0.17894 0.13125 -0.03067 0.04425 52 3PX -0.00491 -0.00207 0.12296 0.00068 0.04197 53 3PY -0.01920 0.02158 -0.00713 0.15503 0.02069 54 3PZ -0.02949 -0.01798 0.02720 -0.06262 0.02339 55 4XX 0.00052 -0.00020 -0.00972 0.00555 0.00103 56 4YY -0.00595 0.00010 0.00834 0.00538 -0.00038 57 4ZZ 0.00582 0.00152 0.00279 -0.01098 0.00075 58 4XY -0.00273 -0.00668 0.01169 0.00097 0.00321 59 4XZ -0.00264 -0.00167 0.01081 0.00026 0.00172 60 4YZ 0.00568 0.00588 -0.00505 0.01748 0.00089 61 5 H 1S 0.09704 -0.05960 0.06175 0.04614 -0.25387 62 2S 0.00352 -0.00712 0.02906 0.02084 -0.14054 63 6 H 1S 0.10624 -0.03893 0.14117 0.08142 0.15103 64 2S 0.00782 -0.00027 0.06316 0.03434 0.08034 65 7 H 1S 0.00160 0.11675 0.10068 -0.13717 -0.05784 66 2S 0.00524 0.00712 0.04799 -0.07512 -0.01920 67 8 H 1S -0.09248 -0.06916 0.09014 -0.19345 0.00749 68 2S -0.00220 -0.00600 0.04028 -0.10163 0.00159 69 9 H 1S -0.09954 -0.04956 0.12586 0.10995 0.05385 70 2S -0.00314 -0.00264 0.04966 0.04863 0.02095 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.45304 -0.43531 -0.38302 -0.26994 -0.25532 1 1 C 1S 0.01382 -0.02090 0.01463 0.02301 0.02369 2 2S -0.03088 0.04633 -0.03309 -0.05930 -0.06278 3 2PX -0.14524 -0.24190 0.12262 -0.02175 0.00007 4 2PY -0.19589 0.19969 -0.07079 0.03088 -0.13691 5 2PZ -0.05494 0.09007 0.33197 -0.04518 -0.07083 6 3S -0.04127 0.06215 -0.03052 -0.00111 0.00423 7 3PX -0.02460 -0.03723 0.03819 0.04486 0.14447 8 3PY -0.01567 0.03169 -0.00912 0.00685 0.07924 9 3PZ -0.03222 0.02827 0.17496 -0.03223 -0.05659 10 4XX 0.01125 -0.02160 0.00494 -0.01076 -0.00137 11 4YY -0.00521 0.01474 0.00003 0.01485 0.01411 12 4ZZ 0.00126 -0.00176 0.00135 0.00424 -0.00007 13 4XY 0.01349 0.02193 0.00262 0.00517 0.03002 14 4XZ -0.00478 0.00484 -0.00225 -0.02482 0.00848 15 4YZ 0.00003 -0.00107 -0.00247 -0.00872 -0.00549 16 2 N 1S -0.01041 -0.01380 -0.03262 -0.03999 -0.01944 17 2S 0.02265 0.03131 0.07406 0.08781 0.03375 18 2PX 0.24025 0.22112 0.02766 0.02105 0.06239 19 2PY 0.08617 -0.07294 -0.10018 -0.08154 0.16414 20 2PZ -0.02057 -0.01008 0.26694 0.39512 -0.10397 21 3S 0.06263 0.05612 0.12418 0.18446 0.22145 22 3PX 0.13590 0.10839 0.01061 0.01954 0.07329 23 3PY 0.05624 -0.03380 -0.07912 -0.06807 0.13541 24 3PZ -0.01479 0.00089 0.18599 0.33167 -0.10390 25 4XX -0.00775 -0.01560 0.00577 0.00509 -0.00104 26 4YY 0.00095 0.00983 0.00011 0.00096 -0.01004 27 4ZZ 0.00026 0.00220 -0.01115 -0.01711 -0.00013 28 4XY 0.00757 0.00626 0.00019 -0.00102 0.00025 29 4XZ -0.00936 -0.00565 0.00605 -0.00324 -0.00195 30 4YZ -0.00295 0.00791 0.01362 0.00489 -0.00875 31 3 N 1S 0.00862 0.00877 -0.01842 -0.03383 -0.07930 32 2S -0.01922 -0.01919 0.03848 0.07032 0.16649 33 2PX -0.17151 0.14871 0.00283 0.12735 0.37109 34 2PY 0.16154 -0.24756 0.12268 0.03546 0.31204 35 2PZ -0.03204 0.04794 0.19540 -0.06226 -0.09324 36 3S -0.02843 -0.02928 0.06750 0.14965 0.30052 37 3PX -0.07727 0.05876 0.00437 0.06437 0.21627 38 3PY 0.06323 -0.10274 0.06740 0.04150 0.26884 39 3PZ -0.01353 0.02818 0.11504 -0.04531 -0.06831 40 4XX 0.01665 -0.02035 0.00520 -0.00904 -0.01684 41 4YY -0.01036 0.01681 -0.00872 -0.00492 -0.01867 42 4ZZ -0.00049 -0.00053 -0.00045 0.00092 0.00694 43 4XY 0.00316 0.01093 -0.00811 -0.00438 -0.02041 44 4XZ 0.00171 -0.00215 -0.00509 -0.00106 0.00249 45 4YZ 0.00179 -0.00345 -0.01715 0.00323 0.00465 46 4 N 1S -0.00791 0.02843 0.02352 -0.02680 0.03119 47 2S 0.01833 -0.06486 -0.05176 0.06427 -0.05789 48 2PX 0.19289 0.31414 -0.04923 0.06307 0.05210 49 2PY 0.27250 -0.05472 0.17231 -0.16138 -0.01702 50 2PZ -0.14828 0.10394 0.18610 -0.37156 0.12532 51 3S 0.02968 -0.12581 -0.08539 0.05257 -0.24135 52 3PX 0.10475 0.17719 -0.04362 0.05356 0.04045 53 3PY 0.13006 -0.02467 0.11043 -0.14156 -0.04749 54 3PZ -0.07787 0.06076 0.12881 -0.31266 0.09882 55 4XX 0.00954 -0.00293 -0.00167 0.00477 0.00096 56 4YY 0.00225 0.00654 -0.00208 0.00512 0.00282 57 4ZZ -0.01152 0.00723 0.00654 -0.01410 0.00976 58 4XY 0.01807 0.00710 0.00192 0.00210 0.00260 59 4XZ 0.00725 0.00756 -0.01251 0.00340 0.00291 60 4YZ 0.01322 -0.00116 0.01385 -0.01128 -0.00135 61 5 H 1S -0.00472 0.08661 -0.00646 -0.05960 -0.05202 62 2S -0.00806 0.05906 -0.01708 -0.02602 -0.08742 63 6 H 1S -0.11331 -0.14763 -0.02206 -0.02777 0.01715 64 2S -0.07363 -0.11666 -0.01643 -0.03318 -0.02332 65 7 H 1S 0.12160 -0.15633 0.03596 -0.05646 -0.11864 66 2S 0.08773 -0.12820 0.02913 -0.07559 -0.12541 67 8 H 1S -0.16473 0.07795 -0.04774 -0.02563 0.04639 68 2S -0.11232 0.06550 -0.02853 0.01233 0.04366 69 9 H 1S 0.20506 0.09448 0.04324 -0.03150 0.01702 70 2S 0.12565 0.06404 0.03380 -0.00005 0.07910 16 17 18 19 20 (A)--O (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- -0.22804 0.05603 0.06525 0.12023 0.12640 1 1 C 1S 0.00698 0.00577 0.01704 0.00490 -0.00087 2 2S -0.01878 -0.00254 -0.00670 0.00510 -0.00674 3 2PX -0.03266 0.00954 -0.02342 0.02116 -0.15952 4 2PY -0.02649 0.01878 0.03321 0.01134 -0.03662 5 2PZ 0.16181 -0.47456 0.21431 -0.09287 -0.18978 6 3S -0.00019 -0.07198 -0.23833 -0.14428 0.05274 7 3PX 0.06774 -0.06581 0.08137 -0.01235 -0.18037 8 3PY 0.02677 -0.05533 -0.07057 -0.02173 0.00925 9 3PZ 0.10202 -0.48362 0.23206 -0.15517 -0.30171 10 4XX -0.00065 0.00297 0.01094 -0.01112 0.00871 11 4YY 0.00297 0.00147 0.00263 0.01364 -0.00870 12 4ZZ 0.00089 -0.00150 -0.00579 -0.00291 0.00047 13 4XY 0.00059 0.00202 -0.00595 0.00887 -0.01092 14 4XZ -0.00722 -0.00107 0.00296 0.00595 -0.00202 15 4YZ 0.03657 0.01696 -0.00634 0.00171 0.00232 16 2 N 1S 0.02100 -0.06990 -0.06931 0.00276 0.06511 17 2S -0.04917 0.11361 0.10962 0.00880 -0.09311 18 2PX -0.01288 -0.06662 -0.10361 0.24934 -0.01044 19 2PY 0.09046 -0.09668 -0.01198 -0.18097 0.13225 20 2PZ -0.22841 0.07070 -0.12978 0.00581 0.22019 21 3S -0.07122 0.82699 0.94551 -0.13808 -0.99995 22 3PX 0.00128 -0.16976 -0.27116 0.55790 -0.08329 23 3PY 0.11893 -0.19269 0.00087 -0.40572 0.31776 24 3PZ -0.19779 0.01829 -0.27572 -0.05828 0.44419 25 4XX -0.00167 -0.01202 -0.01564 0.00488 0.00847 26 4YY -0.00135 -0.01596 -0.01069 -0.00071 0.02664 27 4ZZ 0.00804 -0.01677 -0.01513 0.00507 0.01078 28 4XY 0.00025 -0.00183 0.00379 0.00099 0.00715 29 4XZ 0.00170 -0.01596 0.01078 -0.01294 -0.00997 30 4YZ 0.00052 -0.01463 0.01142 0.00015 -0.00845 31 3 N 1S -0.02145 -0.01392 -0.03667 0.01913 -0.03034 32 2S 0.04437 0.01942 0.05802 -0.01045 0.04535 33 2PX 0.07070 -0.08309 -0.07903 0.17245 -0.02868 34 2PY 0.05742 -0.00517 0.00344 -0.07747 0.09614 35 2PZ 0.44430 0.32517 -0.15219 0.06912 0.08938 36 3S 0.08794 0.21351 0.48842 -0.36215 0.35122 37 3PX 0.02491 -0.11763 -0.20824 0.35940 -0.13773 38 3PY 0.05399 -0.01176 -0.02862 -0.16183 0.13243 39 3PZ 0.34923 0.41320 -0.20746 0.11054 0.15314 40 4XX -0.00434 0.00103 -0.00559 -0.00215 -0.01038 41 4YY -0.00317 -0.00333 -0.00338 0.01461 -0.00634 42 4ZZ -0.00098 -0.00724 -0.01193 0.01185 -0.00557 43 4XY -0.00145 -0.00075 0.00031 -0.00353 0.00900 44 4XZ -0.01502 -0.01448 0.00861 -0.00159 -0.00551 45 4YZ -0.02170 0.01133 -0.00507 0.00310 0.00556 46 4 N 1S -0.02714 0.00883 -0.08740 -0.04718 -0.06180 47 2S 0.06186 -0.01102 0.15083 0.05510 0.09052 48 2PX 0.01924 -0.03184 0.05296 0.14437 0.06442 49 2PY -0.10826 0.06810 -0.06048 -0.10931 0.05142 50 2PZ -0.26453 0.11659 0.03307 0.11475 0.19357 51 3S 0.10093 -0.07861 1.01125 0.81468 0.92596 52 3PX 0.03321 -0.03549 0.17459 0.23655 0.13151 53 3PY -0.13251 0.14688 -0.10102 -0.19197 0.04882 54 3PZ -0.22607 0.15605 0.15937 0.30547 0.35098 55 4XX 0.00263 0.00218 -0.01649 -0.00956 -0.01656 56 4YY 0.00009 0.00240 -0.01729 -0.01402 -0.01655 57 4ZZ -0.01040 0.00502 -0.01580 -0.01461 -0.00924 58 4XY 0.00239 -0.00623 -0.00079 0.00111 0.00930 59 4XZ -0.00147 0.02231 -0.00824 0.00646 0.01444 60 4YZ -0.00113 -0.00850 -0.00024 -0.00577 0.00038 61 5 H 1S 0.02771 -0.10106 -0.00607 -0.04398 0.07566 62 2S 0.07275 -0.66543 -0.52031 -0.74541 1.26802 63 6 H 1S 0.02610 -0.05717 -0.05812 0.04372 -0.01800 64 2S 0.01491 -0.53965 -0.79814 1.06458 0.17809 65 7 H 1S -0.04105 -0.00447 -0.02739 0.01983 -0.08495 66 2S -0.04635 -0.22040 -0.46284 0.72149 -0.54196 67 8 H 1S -0.04382 0.07692 -0.07440 -0.04062 -0.04015 68 2S -0.08373 0.20004 -0.84215 -0.91207 -0.69071 69 9 H 1S -0.02435 -0.00036 -0.06618 -0.02601 -0.00983 70 2S -0.00043 -0.05731 -0.56172 -0.39528 -0.59643 21 22 23 24 25 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.14605 0.17244 0.26557 0.33450 0.44889 1 1 C 1S -0.00510 0.00439 -0.16954 -0.01020 -0.02488 2 2S 0.01876 -0.01768 0.21196 0.09729 -0.12676 3 2PX -0.07532 0.00455 -0.02467 0.56057 0.22334 4 2PY -0.12016 0.08082 -0.21208 -0.03939 0.36123 5 2PZ -0.01280 -0.05451 0.01074 -0.03086 0.00953 6 3S 0.02648 0.00094 3.56452 -0.12102 1.68550 7 3PX -0.12238 -0.04270 0.11580 2.15179 0.60564 8 3PY -0.27352 0.30014 -0.61266 -1.03405 3.47532 9 3PZ -0.01626 -0.12399 0.01713 -0.25599 -0.09384 10 4XX -0.01569 0.00586 -0.01478 -0.01302 0.01639 11 4YY 0.02436 -0.00851 -0.01559 0.02748 -0.04124 12 4ZZ -0.00276 -0.00069 0.02702 0.00135 0.00750 13 4XY -0.02513 0.00411 -0.00729 0.03382 0.01007 14 4XZ 0.00539 0.00063 0.00834 0.00326 -0.00771 15 4YZ 0.00156 0.00333 0.00127 -0.00312 -0.00712 16 2 N 1S 0.03061 -0.02698 0.06542 -0.03256 -0.04379 17 2S -0.05309 0.03969 -0.09955 0.08345 0.05066 18 2PX -0.00369 -0.17849 -0.21145 0.09393 0.19999 19 2PY -0.11370 0.10963 -0.21484 0.20793 0.01654 20 2PZ 0.01161 0.08015 -0.01191 0.07447 0.05691 21 3S -0.39389 0.44521 -1.05977 0.42961 1.27793 22 3PX 0.01042 -0.37295 -0.92718 0.01496 1.06130 23 3PY -0.29201 0.37386 -0.71935 0.85086 0.38652 24 3PZ -0.01853 0.12902 -0.02163 0.10450 -0.03151 25 4XX 0.02206 -0.01507 0.00793 0.03573 -0.05131 26 4YY -0.00544 0.00572 0.00402 -0.04101 0.01596 27 4ZZ 0.00018 -0.00718 0.02162 0.00257 0.00831 28 4XY 0.00529 -0.00465 0.03468 -0.01697 -0.01709 29 4XZ -0.00234 -0.00350 0.01115 -0.00309 -0.00751 30 4YZ -0.00058 -0.00035 0.00136 -0.00964 0.01886 31 3 N 1S -0.04786 0.06244 0.05234 -0.03175 0.08750 32 2S 0.06145 -0.08936 -0.09637 0.04429 -0.13570 33 2PX -0.15794 0.17790 0.00511 -0.07026 -0.26588 34 2PY -0.02749 -0.06636 0.17408 -0.11020 0.19524 35 2PZ -0.01183 0.02659 -0.00259 0.01928 -0.00232 36 3S 0.76543 -0.99519 -0.77255 1.08288 -2.67837 37 3PX -0.31722 0.45906 -0.05313 -0.50991 -0.73781 38 3PY -0.04567 -0.00604 0.60168 -0.61506 1.68356 39 3PZ -0.02114 0.08230 -0.00684 0.07669 0.03500 40 4XX -0.00405 0.00791 -0.01004 0.01592 0.02138 41 4YY -0.02034 0.01617 -0.00226 -0.00110 -0.01701 42 4ZZ -0.01516 0.01693 0.02524 -0.01804 0.01767 43 4XY 0.01388 -0.00422 -0.00249 -0.03886 -0.00765 44 4XZ 0.00345 -0.00161 0.00325 0.00152 -0.00199 45 4YZ 0.00092 0.00068 -0.00109 0.00061 0.00000 46 4 N 1S 0.02449 -0.00512 0.05761 0.07140 0.00406 47 2S -0.03744 -0.00366 -0.06269 -0.10556 -0.01226 48 2PX -0.16874 -0.09833 0.22964 0.23953 -0.01505 49 2PY -0.24802 -0.21816 -0.08875 -0.09301 -0.08377 50 2PZ 0.07485 0.10974 0.00473 0.07732 0.03339 51 3S -0.37396 0.14211 -1.09388 -1.49234 0.06499 52 3PX -0.36915 -0.27691 1.04049 1.16928 -0.20197 53 3PY -0.62918 -0.54578 -0.26352 -0.53528 -0.71245 54 3PZ 0.18129 0.23178 -0.00414 0.06330 0.03193 55 4XX 0.01784 -0.00992 0.02774 0.02703 -0.03880 56 4YY -0.00863 -0.00101 -0.01606 0.00370 0.01872 57 4ZZ 0.00726 0.00126 0.02785 0.00344 0.01744 58 4XY 0.01603 -0.00394 -0.01207 -0.02067 -0.05789 59 4XZ -0.00628 0.00204 0.00876 0.01005 0.00373 60 4YZ -0.00238 -0.00448 0.00421 0.00827 -0.01561 61 5 H 1S -0.04064 0.05257 -0.03211 -0.04752 0.13030 62 2S -0.26325 0.56003 -0.19401 0.59987 -0.04393 63 6 H 1S 0.06287 -0.09754 -0.05892 0.10967 -0.05975 64 2S 0.44886 -1.06451 -0.27671 -0.11548 0.62745 65 7 H 1S -0.05588 0.07256 -0.02951 0.14072 -0.01097 66 2S -0.85573 1.15535 0.10311 -0.14246 -0.89064 67 8 H 1S -0.07452 -0.02339 -0.03050 -0.04451 0.10018 68 2S -0.78660 -0.82162 -0.14764 -0.40244 -0.36082 69 9 H 1S 0.12769 0.02811 -0.05619 -0.02859 -0.18271 70 2S 1.40056 0.77594 -0.20180 -0.13673 0.41959 26 27 28 29 30 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.58322 0.60833 0.61852 0.63796 0.68527 1 1 C 1S -0.00094 -0.01244 0.03310 -0.04260 0.01955 2 2S 0.00579 0.00557 0.48531 -0.63453 -0.90347 3 2PX 0.17831 -0.53331 -0.47668 -0.20166 0.07253 4 2PY -0.02826 0.62195 -0.39649 -0.36619 0.20038 5 2PZ -0.86359 -0.15563 -0.04280 -0.02392 0.12286 6 3S -0.08422 1.16431 -0.50372 -0.21863 2.32462 7 3PX -0.49014 1.51456 0.98950 0.38872 -0.42745 8 3PY -0.03760 -0.25347 0.70946 1.15933 -1.80458 9 3PZ 1.10806 0.19122 0.09746 0.05512 -0.16636 10 4XX -0.00569 -0.00868 0.09120 -0.17845 0.01759 11 4YY 0.00260 0.02927 0.09147 -0.08727 -0.03333 12 4ZZ 0.00050 0.00386 -0.02105 0.03138 -0.04636 13 4XY 0.02278 -0.00902 0.05045 0.01890 0.07170 14 4XZ -0.00068 0.01313 -0.02297 0.01360 0.03147 15 4YZ -0.00846 -0.00065 0.00188 0.00220 0.02037 16 2 N 1S 0.00799 -0.00181 0.00698 0.00305 -0.01382 17 2S -0.05917 -0.00807 0.14647 -0.15436 0.04786 18 2PX 0.01888 0.01870 0.26901 -0.20456 0.21152 19 2PY 0.12152 0.07487 0.25870 -0.14556 0.30844 20 2PZ -0.25971 -0.07644 -0.00714 -0.02139 -0.52768 21 3S -0.19619 0.23560 0.33574 0.75642 -1.14608 22 3PX -0.06467 0.06310 -0.43083 0.53244 -1.12829 23 3PY -0.10788 0.06386 -0.28116 0.26997 -0.82543 24 3PZ 0.08079 -0.02372 -0.04828 -0.02132 0.50776 25 4XX -0.03666 0.03628 0.04382 0.04410 -0.10519 26 4YY -0.01253 -0.03516 0.06095 -0.03860 -0.06633 27 4ZZ 0.00106 -0.01359 -0.01209 -0.03887 0.08631 28 4XY -0.02555 -0.01156 0.11587 0.01631 -0.02063 29 4XZ -0.02333 0.00703 0.00212 0.00105 -0.00266 30 4YZ -0.00150 -0.03091 -0.00108 -0.01065 -0.04314 31 3 N 1S -0.00245 0.04694 0.00468 -0.00331 -0.01209 32 2S -0.00086 -0.05285 0.01912 -0.18634 0.02087 33 2PX 0.01922 -0.12412 -0.05313 -0.12725 0.02760 34 2PY 0.03268 -0.19429 -0.13010 0.07112 0.02582 35 2PZ -0.27516 -0.05343 0.00717 0.00058 0.08415 36 3S 0.04551 -0.46770 -0.26743 -0.17677 0.53006 37 3PX 0.08004 -0.40032 -0.08811 0.04959 0.18100 38 3PY -0.06870 0.92350 -0.02552 -0.34855 -0.31036 39 3PZ 0.01749 0.01385 -0.02105 -0.00795 -0.05660 40 4XX 0.00797 -0.04384 0.04532 0.01376 0.01728 41 4YY -0.00866 0.06138 -0.04633 -0.09232 -0.02408 42 4ZZ 0.00093 -0.01325 -0.01672 -0.01081 0.01757 43 4XY -0.01005 -0.01373 -0.00239 0.00930 -0.01727 44 4XZ -0.00674 0.00068 0.00200 0.00084 -0.00301 45 4YZ 0.04757 0.00907 0.00021 0.00003 -0.01036 46 4 N 1S -0.00685 -0.00398 -0.00520 -0.00053 -0.00889 47 2S 0.05155 0.01461 0.10095 -0.21290 0.04375 48 2PX 0.05587 0.09038 -0.09492 0.49024 -0.11270 49 2PY -0.13341 0.03005 -0.04823 -0.16836 -0.06177 50 2PZ -0.21292 0.03281 -0.11714 -0.05174 0.21722 51 3S 0.25583 -0.86872 -0.30970 0.46305 -0.59309 52 3PX -0.08282 0.04973 0.04342 -0.91051 0.59026 53 3PY 0.11260 -0.29513 -0.00219 0.10525 0.30931 54 3PZ 0.03115 -0.05167 -0.00452 -0.00122 -0.20741 55 4XX 0.05189 -0.08537 -0.03470 -0.05555 -0.07740 56 4YY 0.00218 0.01503 0.03658 0.00465 -0.00664 57 4ZZ -0.00544 0.03333 0.02950 -0.01935 0.06077 58 4XY -0.02267 0.07853 -0.02875 0.03232 0.00321 59 4XZ 0.02092 0.00237 0.00906 -0.00090 -0.01566 60 4YZ 0.00191 0.01281 -0.03527 -0.01870 0.00481 61 5 H 1S 0.13792 -0.19950 -0.07984 -0.08189 -0.28294 62 2S 0.02054 0.08968 0.13903 0.09381 -0.05170 63 6 H 1S -0.02501 0.25008 -0.17316 0.16265 -0.37460 64 2S -0.01015 0.00277 0.14918 -0.04467 -0.12523 65 7 H 1S 0.02270 -0.07875 0.24001 0.21146 0.09074 66 2S -0.04448 0.08239 -0.01785 -0.21176 0.02231 67 8 H 1S -0.10541 -0.06358 0.24596 0.15007 -0.02461 68 2S -0.02897 -0.17061 -0.07445 -0.08088 -0.00348 69 9 H 1S -0.02793 0.15915 -0.19330 0.11235 -0.16079 70 2S 0.04395 -0.08033 0.07036 -0.11637 -0.06896 31 32 33 34 35 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.70596 0.72657 0.74887 0.80227 0.83695 1 1 C 1S 0.03226 0.04737 0.01675 -0.00038 -0.00322 2 2S -0.48756 -0.04280 -0.76440 0.20369 0.45684 3 2PX -0.29572 0.35708 -0.01785 0.15837 -0.06639 4 2PY -0.31083 -0.37112 0.08991 0.01940 0.08796 5 2PZ -0.21831 0.08671 -0.01040 0.24878 -0.02849 6 3S 1.12845 0.75012 2.06250 -0.50201 -1.41946 7 3PX 1.59786 -1.35966 0.14378 -0.56702 -0.09106 8 3PY 0.71280 2.31043 -0.95843 0.39205 2.29841 9 3PZ 0.32991 -0.14848 0.02070 -0.57139 0.02573 10 4XX 0.02724 -0.04407 -0.03219 -0.00210 0.07832 11 4YY 0.01512 0.17965 0.00759 0.01716 -0.06853 12 4ZZ -0.04384 -0.04934 -0.02755 0.00228 0.00952 13 4XY -0.08988 -0.04119 -0.00221 0.03980 0.03048 14 4XZ 0.02264 0.02042 0.01042 0.00828 0.09098 15 4YZ -0.02059 0.00929 -0.00762 -0.03670 0.01758 16 2 N 1S -0.00384 -0.00805 -0.02254 -0.01776 -0.03542 17 2S 0.05431 0.02523 0.12800 0.10699 0.15543 18 2PX -0.01568 -0.04058 0.17934 0.04017 -0.28920 19 2PY -0.20822 0.21475 -0.03034 -0.08230 0.06127 20 2PZ 0.10353 -0.15790 0.55302 -0.06371 -0.04066 21 3S 0.49527 0.21740 -0.59117 -0.01760 0.88256 22 3PX 0.20808 0.54412 -0.74671 -0.05925 1.26609 23 3PY 0.55172 -0.66580 -0.23392 -0.07723 -0.23423 24 3PZ -0.16223 0.11696 -0.77762 0.08336 -0.17939 25 4XX 0.03986 0.05638 -0.02113 0.01852 0.01960 26 4YY 0.02310 -0.05480 -0.03872 -0.01604 0.06130 27 4ZZ -0.00488 -0.01804 0.08854 0.02409 -0.02333 28 4XY 0.01129 -0.02000 0.00053 0.03254 0.04496 29 4XZ -0.01362 0.01229 0.04053 -0.00473 0.02717 30 4YZ 0.00958 -0.04240 -0.02965 -0.02977 -0.11792 31 3 N 1S -0.02122 0.00361 -0.00787 0.00588 0.03221 32 2S 0.00931 -0.05275 0.03198 -0.01743 -0.06034 33 2PX 0.00276 -0.35028 0.01635 0.02178 0.10283 34 2PY -0.16973 -0.59894 -0.11468 0.02924 0.36118 35 2PZ -0.18946 0.06988 -0.13223 -0.83450 0.09612 36 3S -0.39067 -1.56352 0.08076 -0.15835 -1.11111 37 3PX -0.33291 0.30848 -0.01814 0.05366 -0.14960 38 3PY 0.08656 1.39144 0.07405 0.09279 0.06171 39 3PZ 0.12971 -0.04150 0.13260 1.09941 -0.10263 40 4XX -0.01923 -0.05094 0.00513 -0.00062 0.04220 41 4YY -0.08484 -0.16092 -0.04045 0.00528 0.04351 42 4ZZ 0.03577 0.03481 0.02969 -0.01131 -0.02755 43 4XY 0.07034 0.05283 0.01129 -0.01160 -0.02456 44 4XZ -0.00699 0.00281 0.03337 -0.00706 0.02796 45 4YZ 0.01708 -0.00526 0.00427 0.01932 0.00076 46 4 N 1S -0.01017 -0.00766 -0.01929 0.01511 -0.03241 47 2S 0.02336 0.09682 0.12449 -0.12373 0.10503 48 2PX -0.25750 0.16406 -0.15644 0.10402 0.13581 49 2PY 0.37155 0.06976 -0.11425 0.14364 0.08830 50 2PZ 0.53076 -0.08137 -0.48054 0.05874 0.04173 51 3S -0.73363 0.80277 -0.59155 0.46470 0.73058 52 3PX 0.87120 -0.62792 0.69674 -0.55699 -0.78305 53 3PY -0.84657 -0.31402 0.13876 -0.14979 -0.74921 54 3PZ -0.54169 0.22284 0.64817 -0.04965 0.22879 55 4XX -0.06527 0.10667 -0.01921 -0.01178 0.04630 56 4YY -0.06008 0.00500 -0.02425 0.03861 0.03427 57 4ZZ 0.03916 -0.03312 0.07789 -0.05748 -0.05145 58 4XY 0.01607 0.00002 0.01862 -0.00200 -0.00923 59 4XZ -0.01200 -0.00888 0.02432 0.00242 -0.02467 60 4YZ 0.04866 0.02138 0.04749 -0.01082 0.13855 61 5 H 1S 0.03626 -0.25612 -0.27069 -0.34615 -0.55819 62 2S 0.13694 0.03880 -0.04485 0.20853 0.13405 63 6 H 1S 0.07536 0.11617 -0.20903 -0.18386 -0.17326 64 2S 0.03454 0.05088 -0.22014 0.03309 0.74772 65 7 H 1S -0.12131 -0.25141 -0.00937 0.01856 0.25050 66 2S 0.05989 -0.08268 0.01146 -0.05788 -0.32090 67 8 H 1S -0.29350 -0.20325 -0.21723 0.26833 -0.69558 68 2S -0.03570 0.14250 -0.02952 -0.13200 0.24416 69 9 H 1S -0.25920 0.05257 -0.14786 0.21708 -0.01537 70 2S -0.06185 0.14324 -0.22098 0.15397 0.38571 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.87279 0.88125 0.90368 0.90380 0.92031 1 1 C 1S 0.00063 -0.00191 0.00406 -0.00148 -0.00328 2 2S 0.07192 -0.11748 -0.04628 -0.21655 -0.31908 3 2PX 0.24960 -0.09084 -0.03161 -0.10603 0.07554 4 2PY 0.04876 -0.05043 -0.16006 -0.08633 -0.02181 5 2PZ -0.37410 0.09240 0.00442 -0.04460 -0.01876 6 3S -0.14008 0.49081 0.58849 0.81607 1.74408 7 3PX -1.12257 0.66628 1.15855 1.82637 -0.50484 8 3PY -0.33008 0.22679 1.64393 0.92839 1.63803 9 3PZ 1.46972 -0.29204 -0.14216 -0.21925 0.18689 10 4XX -0.01904 0.00530 -0.04231 0.02284 0.01192 11 4YY 0.02113 -0.02083 0.07951 -0.04121 0.03003 12 4ZZ 0.00106 0.00260 -0.00813 0.00630 -0.01598 13 4XY 0.03989 -0.03379 -0.02545 -0.02844 0.07385 14 4XZ -0.01061 -0.00442 -0.00102 -0.01605 -0.00452 15 4YZ 0.02115 -0.03006 0.01009 0.03845 -0.01042 16 2 N 1S -0.02605 -0.00338 -0.01493 -0.01550 0.01081 17 2S 0.21907 0.05228 0.17497 0.24750 -0.41852 18 2PX -0.00817 -0.55237 0.23739 -0.26542 0.15752 19 2PY 0.00055 0.53110 -0.28225 -0.02262 0.48822 20 2PZ 0.34235 0.16199 -0.19509 -0.23387 0.24157 21 3S -0.62936 0.11466 0.55691 0.24329 1.08949 22 3PX -0.37118 0.87388 0.18079 0.67762 0.08548 23 3PY -0.43525 -0.53940 0.78230 0.51568 -1.25180 24 3PZ -0.94065 -0.14632 0.31259 0.37366 -0.50459 25 4XX -0.00885 -0.09845 0.05409 0.03428 -0.04407 26 4YY -0.02568 0.07904 0.02735 0.03964 -0.03347 27 4ZZ 0.10153 0.04465 -0.01019 0.04534 -0.12403 28 4XY 0.06463 0.03693 0.02205 0.03267 -0.06598 29 4XZ 0.03520 -0.03117 0.00848 -0.02263 0.02556 30 4YZ -0.01551 0.08208 -0.02201 -0.01631 0.00939 31 3 N 1S -0.00008 -0.00311 0.00592 -0.01568 0.01770 32 2S 0.01723 0.10532 -0.12576 0.18625 -0.24986 33 2PX -0.11097 -0.14629 0.25553 -0.01863 0.53044 34 2PY -0.05717 -0.07585 -0.01367 0.10268 -0.04815 35 2PZ 0.28021 -0.16414 0.04979 0.13078 0.02388 36 3S 0.09122 -0.35078 -0.69152 -0.79210 -0.85341 37 3PX 0.37674 -0.03143 -0.93535 -0.58255 -0.84183 38 3PY 0.08743 0.13375 0.57209 0.01831 0.77935 39 3PZ -0.74230 0.30472 -0.03154 -0.14311 -0.07268 40 4XX -0.00337 -0.00105 -0.03500 -0.05239 -0.01288 41 4YY 0.00631 0.00412 -0.07302 0.02664 -0.10346 42 4ZZ -0.00581 0.03626 0.02696 0.10176 -0.00722 43 4XY -0.00969 -0.01758 -0.01629 0.02192 -0.03360 44 4XZ -0.00223 -0.00398 -0.01282 0.01077 0.02037 45 4YZ -0.02725 0.02275 -0.00081 -0.01163 -0.00135 46 4 N 1S 0.02811 0.01444 0.01782 0.02643 0.00410 47 2S -0.18706 -0.11480 -0.15668 -0.37036 -0.15072 48 2PX 0.09506 -0.14284 -0.44234 -0.21588 -0.03743 49 2PY 0.02364 -0.30648 -0.49950 0.53182 0.35439 50 2PZ 0.35205 0.09964 0.03279 -0.48390 -0.01536 51 3S 0.51327 -0.20510 0.00978 0.01774 0.52095 52 3PX -0.57707 0.47923 0.53374 0.70726 -0.40365 53 3PY 0.29856 0.24460 0.10606 -1.50791 -0.95496 54 3PZ -0.97557 -0.09032 -0.01840 0.79834 0.04445 55 4XX -0.02096 0.00803 0.02024 -0.10606 -0.02607 56 4YY 0.05412 -0.01799 0.01821 0.00689 0.02025 57 4ZZ -0.07760 -0.02967 -0.09856 -0.06063 -0.06633 58 4XY 0.02138 0.08460 0.10966 0.02236 0.03975 59 4XZ -0.02652 -0.00841 0.01488 0.03687 -0.00149 60 4YZ -0.05401 0.02928 0.04869 -0.04315 0.00366 61 5 H 1S -0.35878 0.50631 -0.20017 -0.11274 0.17760 62 2S -0.12702 -0.99495 0.80043 0.47417 -1.11869 63 6 H 1S -0.44858 -0.46581 0.13062 -0.22386 0.33728 64 2S 0.17186 1.20858 -0.12611 0.60839 -0.23455 65 7 H 1S -0.01440 -0.08297 -0.05783 -0.38590 0.31987 66 2S 0.03814 0.07802 -0.54157 0.22321 -0.97921 67 8 H 1S 0.39642 -0.18304 -0.21222 0.39523 0.08636 68 2S 0.15070 0.34718 0.39361 -1.56887 -0.48305 69 9 H 1S 0.35034 0.31125 0.76177 0.19972 0.28612 70 2S -0.06590 -0.74315 -1.17043 -0.02242 0.28341 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.96082 1.01474 1.07941 1.26327 1.33095 1 1 C 1S -0.00548 -0.01181 0.00118 0.02961 0.01167 2 2S -0.00460 0.07828 -0.02956 0.45901 0.12891 3 2PX 0.03685 -0.00912 0.02009 0.03842 -0.15338 4 2PY 0.00111 0.16710 -0.00440 -0.11099 -0.16695 5 2PZ -0.00990 -0.01163 -0.04110 -0.00877 0.00700 6 3S -0.14723 -0.70879 0.17525 -3.40759 -0.63443 7 3PX -0.44878 -0.93615 -0.91965 -0.78707 3.12895 8 3PY -0.15202 -1.36617 0.18176 1.22463 2.21040 9 3PZ 0.18447 -0.01942 0.30068 0.05014 -0.05539 10 4XX 0.03247 0.09415 0.00737 0.00589 0.00702 11 4YY -0.05517 -0.07915 -0.00726 0.06152 -0.00267 12 4ZZ 0.01470 -0.01273 0.00290 -0.08643 -0.00944 13 4XY 0.03561 -0.05303 -0.04004 0.02720 -0.07372 14 4XZ 0.01503 0.02635 -0.01388 0.20925 0.06721 15 4YZ -0.02884 0.02286 -0.03398 0.00328 0.11955 16 2 N 1S 0.00710 -0.00310 0.00576 -0.03438 -0.08780 17 2S -0.13210 -0.40359 0.19161 -0.63162 -1.40555 18 2PX 0.32428 0.05155 -0.44170 0.00557 -0.14290 19 2PY 0.31964 -0.03422 0.13331 -0.05491 -0.14909 20 2PZ 0.14967 0.01920 0.01786 0.03944 0.06080 21 3S 0.36404 0.18370 -0.93710 2.26102 5.19122 22 3PX -0.44269 -0.20055 1.41243 0.35467 1.12058 23 3PY -0.88739 -0.22374 -0.90323 0.38757 1.30420 24 3PZ -0.36406 -0.04921 -0.19785 -0.14691 -0.32835 25 4XX 0.04164 -0.07791 0.05406 -0.10272 -0.35903 26 4YY 0.00753 -0.07924 0.04853 -0.03829 -0.33213 27 4ZZ -0.09929 -0.04986 -0.02438 -0.13343 0.04339 28 4XY -0.03785 -0.03806 -0.06162 -0.01949 0.02690 29 4XZ 0.04638 0.00690 0.14163 -0.07793 -0.01888 30 4YZ -0.04117 -0.04700 -0.14719 -0.12163 -0.14322 31 3 N 1S -0.01836 0.01580 0.00357 -0.01215 0.00356 32 2S 0.32134 -0.25137 -0.07648 -0.00654 0.31120 33 2PX -0.39172 -0.53763 0.19921 0.13193 0.07486 34 2PY 0.48575 0.10155 -0.00969 -0.14379 -0.06941 35 2PZ -0.05342 -0.02282 -0.05346 0.01703 -0.03116 36 3S -0.67676 0.92791 -0.02786 0.29992 -1.37587 37 3PX 0.51271 1.81250 -0.19303 -0.44016 -1.05176 38 3PY -0.81309 -0.77335 0.20220 0.20652 0.43274 39 3PZ 0.03235 0.05280 -0.00115 -0.03413 -0.00982 40 4XX -0.07035 0.07946 -0.00323 0.02750 -0.01769 41 4YY 0.09466 -0.01119 -0.01903 0.04496 0.04552 42 4ZZ 0.14671 -0.15256 0.00278 -0.08348 0.08808 43 4XY 0.01612 0.03892 -0.00586 -0.01066 -0.09468 44 4XZ -0.00871 0.03348 -0.01194 0.01445 0.01400 45 4YZ 0.01011 -0.00796 0.00065 0.02359 -0.07749 46 4 N 1S 0.00122 -0.00419 -0.00258 -0.07871 0.04954 47 2S -0.05544 -0.43052 -0.01599 -1.39225 0.73132 48 2PX 0.00165 -0.44309 -0.32602 0.11854 -0.09474 49 2PY -0.13429 0.07601 -0.25802 -0.16695 -0.00148 50 2PZ 0.09917 -0.09437 0.05331 -0.06717 0.03565 51 3S 0.24354 1.52160 0.65649 4.44530 -2.61027 52 3PX -0.17219 0.87585 0.69558 -0.96381 0.53391 53 3PY 0.14408 0.12528 1.18958 0.79681 -0.70626 54 3PZ -0.18649 0.25290 -0.28522 0.27064 -0.22815 55 4XX -0.02559 -0.05412 0.02931 -0.30131 0.14799 56 4YY 0.03762 0.00388 -0.08128 -0.29712 0.28588 57 4ZZ -0.02810 -0.15574 0.05778 -0.05905 -0.07086 58 4XY -0.01174 0.00360 -0.03887 -0.02067 -0.00499 59 4XZ -0.01739 0.00033 -0.04104 -0.13234 -0.03284 60 4YZ 0.02148 0.01866 -0.18210 0.10457 -0.04355 61 5 H 1S -0.08612 -0.05742 -0.45057 -0.06310 -0.17993 62 2S -0.45348 -0.20480 0.09657 -0.13918 -0.20220 63 6 H 1S 0.42034 0.18764 0.41805 -0.19419 -0.18202 64 2S -0.76032 -0.42551 0.68543 -0.25621 -0.17815 65 7 H 1S -0.72540 0.53552 0.02974 -0.25881 -0.19467 66 2S 1.34547 0.60945 -0.30936 -0.31880 -0.05314 67 8 H 1S -0.06965 0.05230 0.42163 -0.11507 0.11872 68 2S 0.19710 -0.47796 -0.02613 -0.26456 0.13517 69 9 H 1S 0.10652 0.20612 -0.37673 -0.32613 0.07366 70 2S -0.08303 -0.99295 -0.42465 -0.47167 0.16096 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.37876 1.41982 1.44792 1.73890 1.78696 1 1 C 1S 0.00244 0.01664 -0.00699 -0.01824 0.00607 2 2S 0.03711 0.38412 0.09404 -0.35542 0.01684 3 2PX -0.00820 -0.05347 -0.01625 -0.01423 -0.03173 4 2PY 0.00288 0.14983 0.11598 0.04438 -0.00168 5 2PZ 0.02313 0.01376 -0.00127 0.01131 -0.00576 6 3S -0.37989 -4.39135 -1.36961 1.38157 -0.59102 7 3PX 0.59201 1.14408 0.83382 -0.01629 1.15913 8 3PY 0.01079 -2.56117 -3.06702 -0.58647 -1.68687 9 3PZ -0.14939 -0.04812 -0.02504 0.03356 -0.06771 10 4XX 0.01077 0.04597 0.08550 0.14581 0.21059 11 4YY -0.00973 -0.08681 -0.07169 0.02894 -0.24258 12 4ZZ -0.00352 0.02987 0.00237 -0.19824 0.05793 13 4XY -0.03142 -0.01505 -0.01098 0.08019 -0.02009 14 4XZ 0.04112 -0.33533 0.41243 -0.08616 0.01092 15 4YZ -0.55954 0.01253 0.02988 0.00124 -0.00507 16 2 N 1S -0.01782 -0.03850 0.01477 0.00945 -0.00021 17 2S -0.24069 -0.39583 0.31810 0.05606 -0.02526 18 2PX 0.01581 0.01152 0.05112 -0.05702 0.14673 19 2PY -0.06517 0.03330 0.03243 -0.05286 -0.13889 20 2PZ -0.06197 -0.00661 0.04460 0.05183 -0.01441 21 3S 0.87368 1.41981 -1.23889 -0.64792 -0.01527 22 3PX -0.04400 -0.19121 -0.65322 -0.26259 -0.63790 23 3PY 0.37910 0.59466 0.27574 -0.21873 0.59321 24 3PZ -0.01915 -0.18929 0.17249 -0.10567 0.07157 25 4XX -0.05425 -0.02192 0.08583 0.06587 -0.49608 26 4YY -0.10600 -0.17304 -0.01691 0.12917 0.70959 27 4ZZ 0.04246 0.01800 0.05457 -0.20599 -0.19637 28 4XY 0.09277 0.08817 -0.03015 -0.04653 -0.13856 29 4XZ 0.34692 0.08078 -0.34531 -0.27717 0.24442 30 4YZ 0.10497 0.14664 -0.07437 -0.06326 -0.26768 31 3 N 1S -0.00478 -0.08216 -0.05868 -0.00250 -0.02511 32 2S -0.05127 -1.40543 -1.02932 0.07045 -0.18955 33 2PX 0.00140 0.03867 0.00480 -0.01235 -0.09153 34 2PY -0.00124 0.16022 0.13076 -0.02215 -0.15716 35 2PZ 0.14457 -0.00962 0.00616 -0.00807 -0.00826 36 3S 0.25301 5.67507 4.36130 -0.08029 1.77125 37 3PX -0.09622 -0.40073 -0.09506 -0.00041 0.08349 38 3PY -0.12773 -2.01557 -1.56133 0.10686 -0.67473 39 3PZ 0.07954 -0.05282 -0.01602 -0.03899 0.01370 40 4XX -0.00048 -0.31330 -0.25799 0.14320 -0.08537 41 4YY -0.01219 -0.21396 -0.18117 0.00111 -0.14956 42 4ZZ -0.01091 -0.05216 0.01935 -0.14799 0.20123 43 4XY 0.00549 0.04659 0.04605 -0.03560 -0.25002 44 4XZ -0.08943 -0.17849 0.15506 -0.80883 -0.04345 45 4YZ 0.38598 -0.05037 0.03309 -0.06534 -0.04743 46 4 N 1S 0.00822 -0.01328 0.03246 0.00269 0.02629 47 2S 0.09102 -0.20772 0.43353 0.07540 0.11825 48 2PX -0.00084 -0.00013 -0.04008 0.01334 0.13125 49 2PY 0.05742 -0.04049 -0.00910 -0.01385 0.06022 50 2PZ -0.06105 0.01805 -0.04732 -0.05234 -0.01836 51 3S -0.42199 0.32821 -1.80975 -0.48532 -1.24907 52 3PX 0.07557 0.27922 0.64392 0.34417 0.24979 53 3PY -0.27503 0.41737 0.33662 -0.03707 -0.30925 54 3PZ 0.05973 0.15383 -0.23385 0.11178 -0.02713 55 4XX -0.01425 0.06126 0.07649 -0.00323 0.20987 56 4YY 0.10493 -0.08158 0.09213 0.20006 -0.29875 57 4ZZ -0.03554 -0.05270 0.02588 -0.20516 0.13634 58 4XY 0.02239 -0.03145 0.03872 -0.01397 0.12509 59 4XZ -0.28233 0.23329 -0.39752 -0.23259 -0.02167 60 4YZ -0.06599 -0.03995 -0.07704 -0.05481 -0.12234 61 5 H 1S -0.03777 -0.14471 0.20139 -0.02784 0.01841 62 2S 0.05098 -0.12288 0.16662 -0.06554 0.16418 63 6 H 1S -0.12231 -0.27734 -0.04837 -0.01055 -0.05248 64 2S -0.14457 -0.11731 0.02083 -0.02463 -0.21165 65 7 H 1S -0.00979 -0.34576 -0.15648 -0.04708 -0.05732 66 2S 0.01692 -0.23991 -0.09824 0.01590 0.17653 67 8 H 1S -0.01213 -0.14355 0.22834 -0.03740 0.05678 68 2S -0.10007 -0.06229 0.17404 -0.07994 -0.11058 69 9 H 1S 0.05023 -0.20797 0.01918 -0.04707 0.13433 70 2S 0.08172 -0.20620 -0.00176 -0.02310 0.10490 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.80226 1.82479 1.84011 1.99476 2.11494 1 1 C 1S 0.00650 -0.01752 -0.02089 -0.00057 0.04433 2 2S 0.29853 -0.31469 -0.33727 0.00596 0.37970 3 2PX -0.05468 -0.10335 -0.04138 -0.01177 0.00497 4 2PY -0.01969 -0.00317 0.12384 -0.00133 -0.07357 5 2PZ 0.00691 0.01382 -0.00484 0.18271 -0.02318 6 3S -0.06169 1.04666 0.69636 0.08925 -1.04893 7 3PX 0.66951 2.15313 -0.00037 0.26553 -0.60916 8 3PY 3.42868 -0.25353 1.04343 0.10925 0.65313 9 3PZ -0.03427 -0.07661 -0.00840 0.73211 -0.03520 10 4XX -0.36779 0.36145 -0.05111 0.00231 -0.20744 11 4YY 0.21885 -0.13358 0.33130 -0.00335 -0.17935 12 4ZZ 0.16936 -0.24772 -0.39404 0.00557 0.54351 13 4XY -0.40259 -0.38474 0.02190 -0.05752 -0.07622 14 4XZ -0.00231 -0.04651 -0.17590 0.01719 -0.35128 15 4YZ 0.00508 0.00141 -0.02526 -0.13989 -0.06856 16 2 N 1S -0.04382 -0.02605 -0.02320 -0.01639 -0.02746 17 2S -0.09807 0.02850 -0.29316 -0.23932 -0.19834 18 2PX 0.18343 0.13460 -0.05584 -0.04333 0.05911 19 2PY 0.20028 0.07218 -0.08004 -0.00091 0.02871 20 2PZ -0.00666 -0.01641 -0.00825 0.06119 -0.02103 21 3S 2.11625 0.72551 0.97767 0.69466 0.91237 22 3PX 0.62855 -0.27330 0.07859 0.07493 0.11019 23 3PY 0.26574 0.38305 0.08989 -0.06520 -0.18459 24 3PZ -0.11584 -0.04408 -0.16864 -0.50190 -0.29761 25 4XX 0.01311 -0.11298 0.22527 0.04324 -0.02671 26 4YY -0.22293 0.15343 0.08790 0.08400 0.19547 27 4ZZ 0.17845 -0.07571 -0.43263 -0.16247 -0.17776 28 4XY -0.12239 -0.16644 -0.00859 -0.21122 -0.34621 29 4XZ -0.06651 0.04427 -0.13293 -0.52568 -0.28440 30 4YZ -0.06002 -0.01241 0.19592 -0.16738 0.24842 31 3 N 1S 0.04663 -0.00932 0.00638 0.00200 0.01596 32 2S 0.25491 0.03438 0.01109 0.03203 0.38488 33 2PX 0.02309 0.21437 -0.07949 -0.00674 0.03425 34 2PY 0.27246 -0.03468 0.20389 0.00231 -0.18332 35 2PZ -0.00390 -0.00272 0.00557 0.11344 -0.00431 36 3S -2.89001 0.15592 -0.95725 -0.14999 -0.86982 37 3PX -0.20222 -0.83347 -0.10685 -0.00183 0.37378 38 3PY 0.79102 0.02073 0.34907 0.03113 0.27318 39 3PZ 0.02762 0.01414 0.00982 -0.38326 0.05492 40 4XX -0.00661 0.13293 0.01578 -0.02735 -0.27833 41 4YY 0.10957 0.10937 0.03726 -0.02344 -0.02010 42 4ZZ -0.03201 -0.24640 -0.14036 0.05156 0.38568 43 4XY 0.11861 0.55789 -0.30734 -0.04126 0.09845 44 4XZ -0.24845 0.16075 0.34302 -0.02929 0.08992 45 4YZ -0.04167 0.00222 0.02357 0.62194 -0.04723 46 4 N 1S -0.00390 0.03786 -0.02703 0.01693 -0.02730 47 2S -0.05187 -0.03626 -0.12582 0.24149 -0.28345 48 2PX 0.03628 0.30727 0.00138 -0.04489 -0.05365 49 2PY 0.14701 -0.13915 0.04448 -0.01562 -0.04051 50 2PZ -0.01914 -0.01367 0.01641 0.05895 0.01142 51 3S 0.50955 -1.63012 0.61422 -0.69624 1.41561 52 3PX -0.57289 0.37888 0.01308 0.06332 -0.25042 53 3PY -0.76775 -0.32951 -0.15546 0.06105 0.09466 54 3PZ 0.07941 -0.05035 0.17804 -0.49574 0.32313 55 4XX 0.32248 0.15958 0.29034 0.07266 -0.30616 56 4YY -0.55758 0.11283 -0.07553 -0.13774 0.31699 57 4ZZ 0.22638 -0.29709 -0.30422 0.10997 -0.04219 58 4XY 0.32347 -0.15092 0.25230 -0.10885 -0.08932 59 4XZ -0.12818 0.02167 -0.08846 0.53051 -0.28662 60 4YZ -0.17348 -0.09390 -0.38330 0.09749 -0.21180 61 5 H 1S -0.07378 -0.07415 -0.21842 -0.23201 -0.51746 62 2S 0.04383 0.04185 -0.03376 -0.14870 -0.05894 63 6 H 1S -0.13541 -0.16977 -0.25774 -0.14959 -0.19069 64 2S 0.04116 -0.00971 -0.12333 -0.00478 -0.06432 65 7 H 1S 0.23865 -0.09441 -0.12117 0.04086 0.40285 66 2S -0.04990 -0.11838 -0.07075 0.02083 0.07206 67 8 H 1S -0.00881 0.02602 -0.22942 0.22283 -0.42149 68 2S -0.08823 -0.07041 -0.08166 0.15162 0.00286 69 9 H 1S 0.06639 0.10621 -0.28261 0.13603 -0.06921 70 2S 0.12358 -0.02354 -0.06386 -0.00343 -0.10888 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.18084 2.23480 2.35126 2.36935 2.47720 1 1 C 1S 0.01640 0.00627 0.01720 0.02332 0.05020 2 2S 0.09702 -0.06476 0.20620 0.27739 0.05297 3 2PX 0.11565 -0.02122 0.09025 0.00199 -0.33309 4 2PY -0.02392 0.00268 -0.07161 -0.20370 0.12435 5 2PZ 0.10819 -0.02706 -0.02534 -0.00755 0.02729 6 3S -0.34365 0.49756 -0.49568 -0.65821 -0.84948 7 3PX -0.71422 0.33307 1.99598 0.26814 -1.70116 8 3PY 0.21780 1.86313 -0.32054 -0.98633 1.32121 9 3PZ 0.09361 -0.01179 -0.18890 0.10649 0.12070 10 4XX -0.02396 0.35703 0.01808 0.01244 0.04428 11 4YY -0.09676 -0.30432 -0.05353 -0.07324 -0.18402 12 4ZZ 0.18846 -0.04915 0.21881 0.32042 0.25573 13 4XY 0.21502 0.11049 0.11708 0.07156 0.04632 14 4XZ -0.14189 -0.27134 0.09464 0.11393 0.68051 15 4YZ -0.00291 0.01185 -0.20119 0.21847 -0.06236 16 2 N 1S 0.02843 -0.00559 -0.02049 -0.01087 -0.00441 17 2S 0.32780 -0.24102 -0.34576 0.11130 0.14252 18 2PX 0.06930 -0.05803 -0.03739 0.02357 0.06966 19 2PY 0.00396 -0.03085 -0.02484 0.02957 0.03843 20 2PZ 0.03322 0.00128 -0.00600 -0.00894 0.01336 21 3S -0.94387 1.09244 1.48196 -0.15454 -0.10670 22 3PX 0.06314 0.98493 -0.33482 -0.11610 0.20458 23 3PY -0.16180 -0.34671 0.90267 -0.37719 -0.53521 24 3PZ 0.07250 -0.24437 0.01672 -0.10714 -0.02697 25 4XX -0.33754 -0.20655 0.42634 -0.31302 0.09901 26 4YY -0.06095 -0.06529 -0.09161 0.15864 -0.20214 27 4ZZ 0.42855 0.25828 -0.35538 0.08983 0.07869 28 4XY 0.32629 0.22690 -0.30781 -0.33230 -0.03840 29 4XZ -0.19918 -0.33651 0.14669 0.03141 0.06754 30 4YZ -0.41596 0.37561 -0.24473 0.45629 0.44068 31 3 N 1S -0.00046 0.00918 -0.02177 -0.02761 0.01241 32 2S 0.04484 0.26327 -0.30346 -0.30741 0.43226 33 2PX 0.01097 0.00842 -0.02933 0.01821 0.02668 34 2PY -0.07924 -0.11092 -0.02074 -0.04485 -0.13443 35 2PZ 0.00587 0.00005 0.00658 -0.00988 0.00220 36 3S -0.07941 -1.54920 1.23008 1.60796 -1.42026 37 3PX -0.04806 -0.38326 -0.70732 -0.47389 0.33577 38 3PY 0.11913 0.64159 -0.33267 -0.41895 0.63708 39 3PZ -0.07719 -0.00964 0.07959 -0.11608 0.02143 40 4XX 0.16139 0.37812 0.51188 0.54977 0.03111 41 4YY -0.00561 -0.10128 -0.10583 -0.11578 -0.18887 42 4ZZ -0.10479 -0.16763 -0.39813 -0.43215 0.17442 43 4XY 0.15445 -0.07059 0.11649 -0.08312 -0.22340 44 4XZ 0.05564 0.10749 0.05441 -0.00172 -0.17822 45 4YZ 0.18781 0.02482 -0.25117 0.18933 -0.12439 46 4 N 1S -0.03629 0.02160 0.01091 -0.00248 -0.05161 47 2S -0.40407 0.11047 0.53533 0.14177 -0.57582 48 2PX 0.03684 0.02444 -0.10180 -0.04950 0.00120 49 2PY 0.02678 -0.01672 0.04071 0.02643 -0.01668 50 2PZ 0.03235 -0.02251 0.00482 -0.00027 0.01307 51 3S 1.50003 -0.31119 -1.82358 -0.33194 2.62522 52 3PX -0.27900 -0.39556 0.54357 0.56374 -1.20907 53 3PY -0.13458 -0.73524 -0.92110 0.50121 0.25472 54 3PZ 0.29753 0.09738 0.05534 -0.14366 0.04611 55 4XX -0.06486 0.06129 -0.40743 -0.00133 0.36532 56 4YY 0.22712 -0.51278 -0.03925 0.20766 -0.09831 57 4ZZ -0.20371 0.46636 0.39829 -0.21858 -0.34215 58 4XY 0.26091 -0.24736 -0.08773 0.54838 -0.33436 59 4XZ 0.12034 -0.29670 0.12669 0.04289 0.36940 60 4YZ -0.57617 -0.07447 -0.39398 0.27452 -0.46425 61 5 H 1S 0.32733 -0.50148 0.25445 -0.49000 -0.22420 62 2S 0.01727 -0.13884 0.02564 0.03001 -0.08267 63 6 H 1S 0.51068 0.47791 -0.70725 0.09804 0.06584 64 2S -0.01972 0.16340 -0.05201 -0.00272 0.00270 65 7 H 1S -0.12900 -0.31180 -0.55372 -0.64919 0.08740 66 2S -0.04465 -0.01777 -0.03678 -0.00007 -0.00767 67 8 H 1S -0.63425 -0.04038 -0.38544 0.34242 -0.39859 68 2S -0.09583 -0.12540 -0.02876 0.00048 0.09530 69 9 H 1S -0.29199 0.61778 0.47673 -0.58557 0.00667 70 2S 0.06510 0.12743 0.06587 -0.02197 0.03751 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.50894 2.59671 2.61137 2.67782 2.95108 1 1 C 1S 0.01588 -0.06473 -0.07799 0.03820 -0.02120 2 2S -0.04219 0.10816 0.12198 -0.67691 0.42221 3 2PX 0.62635 0.12952 0.04935 -0.03349 -0.16490 4 2PY 0.22964 -0.39687 -0.49624 -0.54606 0.67412 5 2PZ -0.05440 -0.08065 0.06200 -0.00505 0.01017 6 3S -0.36178 1.38800 1.54116 -3.28970 0.67771 7 3PX 2.31892 -0.25589 -0.10774 0.21184 -0.07990 8 3PY 1.76954 -1.03239 -1.12236 -1.90261 0.41677 9 3PZ -0.15859 -0.00684 0.00243 -0.00462 0.01686 10 4XX -0.01516 0.26720 0.25332 -0.46443 -0.88260 11 4YY -0.06019 0.06631 0.11042 -0.26297 1.07147 12 4ZZ 0.05656 -0.48880 -0.58797 0.58581 -0.28379 13 4XY -0.11866 -0.05082 0.06478 0.03810 -0.27080 14 4XZ 0.32943 0.09557 0.08583 0.09337 0.07545 15 4YZ 0.11162 -0.74887 0.57060 -0.04106 0.00423 16 2 N 1S -0.06208 0.03312 0.04098 -0.02778 0.00354 17 2S -0.79542 0.20880 0.24982 0.01622 0.04544 18 2PX -0.03815 -0.05567 -0.04583 0.09141 0.00563 19 2PY -0.02207 -0.03711 -0.06022 0.07369 0.04977 20 2PZ -0.02555 -0.00902 0.03342 -0.00543 -0.00397 21 3S 3.31217 -1.36058 -1.51195 0.28196 -0.09574 22 3PX 1.39673 -0.30877 -0.71412 -0.10637 0.08030 23 3PY 1.12161 -0.74293 -0.53634 0.33012 -0.02812 24 3PZ -0.09215 -0.10565 0.10733 -0.02964 -0.01463 25 4XX -0.01538 -0.40964 -0.18223 -0.30954 -0.49315 26 4YY 0.42569 0.10496 0.00350 0.33322 0.45241 27 4ZZ -0.46904 0.36512 0.27245 -0.12446 0.08091 28 4XY 0.65605 -0.24305 -0.40498 0.25934 0.13905 29 4XZ -0.02411 -0.29009 0.26585 -0.04272 -0.03390 30 4YZ 0.33062 0.14089 0.25834 0.02587 0.08604 31 3 N 1S 0.01245 -0.00362 -0.00413 -0.07522 0.03121 32 2S 0.17726 -0.19083 -0.24834 -0.78632 -0.22842 33 2PX 0.03191 -0.02612 -0.05839 -0.00543 -0.03517 34 2PY -0.00591 0.06113 0.08046 -0.16020 0.53568 35 2PZ -0.00293 0.06430 -0.05040 0.00070 0.00734 36 3S -1.13873 0.54233 0.64615 3.98444 -0.80222 37 3PX -0.63517 0.30129 0.41980 0.16025 -0.30910 38 3PY 0.34342 -0.40043 -0.51428 -1.97799 0.67738 39 3PZ 0.03247 0.18507 -0.12618 -0.01598 -0.00616 40 4XX -0.19655 -0.17993 -0.29655 -0.32501 0.54253 41 4YY 0.09857 0.24484 0.32495 0.99664 -0.87682 42 4ZZ 0.10057 -0.05300 -0.02208 -0.69778 0.21152 43 4XY 0.55014 -0.09481 -0.06159 -0.21740 0.10844 44 4XZ -0.10524 0.03943 -0.13391 0.00769 0.00780 45 4YZ 0.00157 -0.60708 0.44473 -0.01666 -0.02866 46 4 N 1S 0.03042 0.03501 0.03219 -0.03801 -0.00888 47 2S 0.45583 0.15181 0.14085 0.06577 0.02003 48 2PX -0.05947 0.07512 0.08237 -0.15918 -0.08024 49 2PY -0.01517 -0.03273 -0.01418 0.07027 0.06332 50 2PZ -0.02690 -0.02665 -0.00421 0.00985 0.01113 51 3S -1.63609 -0.94699 -0.99872 0.42204 0.09724 52 3PX 0.75357 0.65118 0.52496 -0.20642 -0.17324 53 3PY -0.68122 -0.01019 -0.53938 0.34397 0.05293 54 3PZ -0.05386 -0.10884 0.13801 0.00968 0.00739 55 4XX -0.19185 -0.32480 -0.54413 0.09833 -0.12429 56 4YY -0.05675 0.20139 0.18984 -0.06629 0.16377 57 4ZZ 0.28425 0.21732 0.43339 -0.17156 -0.00449 58 4XY 0.39143 0.26337 -0.05836 -0.53901 -0.53169 59 4XZ 0.18271 0.31286 0.00809 -0.03221 0.00184 60 4YZ -0.12685 -0.01025 -0.39714 -0.01110 -0.05417 61 5 H 1S -0.37405 -0.28413 -0.07778 -0.09379 -0.17438 62 2S 0.13432 -0.07654 -0.01285 0.02505 0.08399 63 6 H 1S 0.09183 0.34336 0.01966 0.14610 0.27162 64 2S 0.15937 -0.02253 -0.07730 -0.16526 -0.04963 65 7 H 1S 0.23680 0.09422 0.21335 -0.18813 -0.24708 66 2S -0.16050 0.14431 0.15243 0.08226 -0.10424 67 8 H 1S 0.01589 0.00542 -0.43543 -0.03993 -0.12586 68 2S -0.09467 0.01568 -0.06344 0.03064 0.08050 69 9 H 1S -0.00766 -0.08700 0.33542 0.19579 0.22471 70 2S -0.04963 -0.03760 -0.01354 -0.11814 -0.03627 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.97316 3.77900 3.82795 3.88808 4.25059 1 1 C 1S -0.01902 -0.15801 -0.01168 -0.02151 -0.42562 2 2S 0.09337 1.21125 0.08472 0.23192 2.79873 3 2PX -0.42283 -0.00086 0.17933 0.01546 -0.00285 4 2PY -0.03597 -0.05382 -0.01392 0.24866 -0.06610 5 2PZ 0.02727 0.00211 -0.02614 -0.00178 -0.00344 6 3S 0.49729 -1.36686 0.14551 -1.56398 1.35726 7 3PX -0.30288 0.25759 -2.00531 0.22972 0.09172 8 3PY 0.44600 0.32105 -0.02194 -3.00470 -0.15725 9 3PZ 0.07707 -0.01616 0.08587 -0.02174 0.00031 10 4XX -0.32977 -0.48954 0.08152 -0.17127 -1.93286 11 4YY 0.33043 -0.56441 -0.16954 0.07565 -2.18555 12 4ZZ -0.13005 -0.59589 -0.04535 -0.06630 -1.55617 13 4XY 1.20544 0.06935 -0.26873 -0.08546 -0.02436 14 4XZ 0.02469 -0.03460 -0.01574 0.01134 0.03772 15 4YZ -0.09949 -0.01088 0.03160 0.01390 0.00509 16 2 N 1S 0.05862 -0.34774 0.31490 0.17520 0.10199 17 2S -0.16617 0.69855 -0.40008 -0.19859 -0.25889 18 2PX -0.19209 0.00584 0.07816 0.04441 0.14269 19 2PY -0.20706 -0.01128 0.09981 0.04136 0.14008 20 2PZ 0.02003 0.04576 -0.04402 -0.02249 -0.02423 21 3S -0.43253 2.95616 -3.28939 -2.15665 -0.93403 22 3PX -0.39545 0.19613 -0.22795 -0.62490 0.02996 23 3PY -0.31104 0.27482 -0.68532 0.02729 0.04088 24 3PZ -0.04770 -0.19000 0.18382 0.15039 0.04156 25 4XX -0.16500 -1.09860 0.96901 0.44540 0.56371 26 4YY 0.07435 -1.07682 0.89864 0.61844 0.48666 27 4ZZ 0.29776 -1.11253 1.06928 0.56325 0.25825 28 4XY -0.55592 0.05734 0.03832 -0.00804 0.23061 29 4XZ 0.04915 -0.00579 0.00240 0.03159 -0.02344 30 4YZ 0.08946 -0.00395 -0.00038 -0.03828 -0.02530 31 3 N 1S 0.01042 -0.12517 0.07587 -0.50316 0.06566 32 2S 0.09537 0.37075 -0.04616 0.64286 -0.09781 33 2PX -0.08179 0.02533 0.00673 0.04181 0.04050 34 2PY 0.02226 -0.05383 -0.05924 0.21301 -0.33289 35 2PZ 0.01486 0.00307 -0.00461 0.00475 -0.00450 36 3S -0.64790 0.90332 -0.81834 5.98856 -0.44694 37 3PX -0.22725 -0.15403 0.50821 -0.07368 -0.00888 38 3PY 0.29092 -0.15955 0.27195 -1.56633 -0.09209 39 3PZ -0.00248 -0.00459 -0.00632 -0.03477 -0.00311 40 4XX -0.19297 -0.45012 0.20452 -1.49667 0.25050 41 4YY 0.08956 -0.36943 0.18946 -1.49004 0.58278 42 4ZZ 0.08206 -0.36371 0.28151 -1.64190 0.12064 43 4XY 0.67367 0.04209 -0.15247 -0.04974 -0.08802 44 4XZ 0.00167 0.00972 -0.00656 0.00526 -0.00400 45 4YZ -0.04601 -0.00166 0.01067 0.00305 0.00606 46 4 N 1S -0.04048 -0.27012 -0.41512 0.05177 0.10379 47 2S 0.06697 0.61597 0.59274 -0.00339 -0.25532 48 2PX -0.21185 -0.03334 0.11926 -0.03821 -0.16482 49 2PY 0.08947 -0.00629 -0.07263 0.00140 0.07265 50 2PZ 0.01802 -0.03789 -0.05944 0.00196 0.02271 51 3S 0.47028 2.05967 4.18182 -0.88952 -1.01287 52 3PX -0.61361 -0.10334 -0.57173 0.49413 0.00928 53 3PY -0.01395 0.05500 0.51209 0.34610 0.00799 54 3PZ -0.04291 0.15275 0.25820 -0.04779 -0.04602 55 4XX 0.57637 -0.81533 -1.29020 0.06534 0.64687 56 4YY -0.38982 -0.90618 -1.21482 0.21454 0.38273 57 4ZZ -0.24785 -0.85231 -1.38701 0.16741 0.26347 58 4XY -0.17027 -0.03495 0.00939 -0.04480 -0.12286 59 4XZ -0.07282 -0.00625 -0.00737 0.00651 -0.02727 60 4YZ 0.05364 0.00249 -0.01476 0.02613 0.01685 61 5 H 1S -0.12761 0.08870 -0.04215 0.02890 -0.01230 62 2S -0.00380 -0.43635 0.26058 0.22479 0.11369 63 6 H 1S -0.09266 0.08889 0.03097 -0.06786 -0.04871 64 2S -0.07966 -0.41774 0.31642 0.15013 0.12223 65 7 H 1S 0.18001 0.04507 0.06162 0.00206 -0.08287 66 2S -0.16340 -0.18894 0.08511 -0.48092 0.05991 67 8 H 1S 0.12546 0.08088 0.05538 0.01814 -0.00653 68 2S -0.00298 -0.36835 -0.40731 0.08017 0.09818 69 9 H 1S 0.06162 0.09240 0.00430 -0.02632 -0.05663 70 2S 0.18080 -0.39073 -0.45492 -0.11683 0.12622 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.04934 2 2S -0.07309 0.36734 3 2PX 0.00264 -0.00412 0.37458 4 2PY -0.01348 0.02780 -0.01729 0.42806 5 2PZ 0.00023 0.00031 0.00394 0.00006 0.32368 6 3S -0.09423 0.16885 -0.00549 0.02075 -0.00564 7 3PX 0.01190 -0.03257 0.06521 -0.04575 0.00519 8 3PY 0.01145 -0.01910 -0.00841 0.01646 -0.00390 9 3PZ -0.00007 0.00102 0.02306 0.00339 0.17215 10 4XX -0.01529 -0.00680 0.01097 -0.01859 -0.00012 11 4YY -0.01645 -0.00407 -0.00876 0.00823 -0.00005 12 4ZZ -0.00943 -0.02175 -0.00010 -0.00042 0.00027 13 4XY 0.00021 -0.00099 -0.02084 -0.00878 0.00030 14 4XZ 0.00021 -0.00033 -0.00038 0.00089 -0.00144 15 4YZ 0.00004 -0.00010 0.00055 0.00037 0.01058 16 2 N 1S 0.01152 -0.01969 0.04251 0.04241 -0.00930 17 2S -0.02318 0.03870 -0.09096 -0.08640 0.02317 18 2PX -0.05398 0.11523 -0.15793 -0.16526 0.01632 19 2PY -0.05396 0.11668 -0.17699 -0.15855 -0.01433 20 2PZ 0.00677 -0.01582 0.02675 0.02214 0.10747 21 3S 0.00242 -0.01427 -0.10362 -0.14665 0.01117 22 3PX -0.01909 0.04201 -0.08523 -0.10085 -0.00025 23 3PY -0.02195 0.04756 -0.10242 -0.09592 -0.00983 24 3PZ 0.00779 -0.01801 0.02148 0.03243 0.05954 25 4XX -0.00168 0.00168 0.00788 -0.00389 0.00214 26 4YY -0.00312 0.00520 -0.00642 0.00709 0.00265 27 4ZZ 0.00159 -0.00300 0.00325 0.00452 -0.00477 28 4XY -0.00518 0.01008 -0.00480 -0.00459 0.00118 29 4XZ 0.00173 -0.00353 0.00460 0.00519 0.00587 30 4YZ 0.00204 -0.00460 0.00569 0.00498 0.00882 31 3 N 1S 0.01546 -0.02506 0.00293 -0.06355 -0.00114 32 2S -0.03061 0.04838 -0.00482 0.13019 0.00219 33 2PX -0.00855 0.01222 0.05599 0.03798 -0.01393 34 2PY 0.09887 -0.22251 0.07700 -0.33720 -0.00495 35 2PZ 0.00109 -0.00234 -0.00334 -0.00606 0.30892 36 3S -0.00595 -0.01032 0.00683 0.09149 0.00469 37 3PX 0.00203 -0.00736 0.02610 0.00128 -0.01399 38 3PY 0.04649 -0.10721 0.04152 -0.17111 -0.00482 39 3PZ 0.00117 -0.00261 -0.00864 -0.00666 0.21225 40 4XX 0.00354 -0.00838 0.00108 -0.01184 0.00103 41 4YY -0.00862 0.01878 -0.00494 0.01743 0.00042 42 4ZZ 0.00298 -0.00597 0.00216 -0.00904 -0.00175 43 4XY -0.00178 0.00479 -0.01268 0.00646 0.00035 44 4XZ -0.00003 0.00010 -0.00001 -0.00032 -0.00907 45 4YZ -0.00038 0.00084 -0.00010 0.00135 -0.02078 46 4 N 1S 0.01233 -0.02240 -0.05313 0.02143 0.00982 47 2S -0.02308 0.04009 0.11511 -0.04890 -0.02441 48 2PX 0.07227 -0.16028 -0.28047 0.12408 0.01142 49 2PY -0.02985 0.06978 0.12735 -0.03861 0.02251 50 2PZ -0.00749 0.01937 0.03557 -0.00933 0.10676 51 3S -0.01938 0.04445 0.11647 -0.02111 -0.01235 52 3PX 0.03104 -0.07345 -0.15129 0.06440 -0.00282 53 3PY -0.01923 0.04700 0.07109 -0.00377 0.01618 54 3PZ -0.00974 0.02444 0.03318 -0.01722 0.05615 55 4XX -0.00484 0.00806 0.00015 -0.00630 -0.00292 56 4YY 0.00075 -0.00285 -0.00106 0.00643 -0.00194 57 4ZZ 0.00216 -0.00438 -0.00390 0.00109 0.00481 58 4XY 0.00450 -0.00922 -0.00826 -0.00419 0.00109 59 4XZ 0.00255 -0.00563 -0.00902 0.00428 -0.00873 60 4YZ -0.00131 0.00336 0.00456 -0.00111 0.00652 61 5 H 1S 0.00974 -0.02431 0.02389 0.04102 -0.00350 62 2S 0.00912 -0.01798 0.01461 0.06014 0.01835 63 6 H 1S 0.01202 -0.02869 0.03986 0.01958 -0.00970 64 2S 0.00897 -0.01784 0.05473 0.01784 -0.00622 65 7 H 1S 0.01358 -0.03164 0.00069 -0.04583 -0.00021 66 2S 0.01501 -0.02906 0.02227 -0.06526 0.00247 67 8 H 1S 0.01040 -0.02764 -0.03776 0.02620 0.00479 68 2S 0.01081 -0.02351 -0.04038 0.04294 -0.01735 69 9 H 1S 0.01149 -0.02760 -0.03749 0.00457 0.01003 70 2S 0.01538 -0.03441 -0.05009 -0.01949 0.00608 6 7 8 9 10 6 3S 0.11170 7 3PX 0.00025 0.07574 8 3PY 0.00583 0.02657 0.02968 9 3PZ -0.00484 0.00425 -0.00450 0.09501 10 4XX -0.00576 -0.00074 0.00006 0.00070 0.00286 11 4YY -0.00147 0.00551 0.00114 -0.00102 -0.00181 12 4ZZ -0.00858 0.00089 0.00077 0.00017 0.00044 13 4XY 0.00440 0.00721 0.00774 -0.00206 -0.00062 14 4XZ -0.00110 -0.00109 0.00080 -0.00106 0.00016 15 4YZ -0.00022 0.00339 0.00111 0.00749 0.00012 16 2 N 1S 0.00407 -0.00971 -0.00917 -0.00337 -0.00115 17 2S -0.01234 0.01782 0.01795 0.00801 0.00263 18 2PX 0.07195 0.00069 -0.03258 -0.00563 -0.01289 19 2PY 0.07435 -0.00989 0.03521 -0.02439 0.00991 20 2PZ 0.00758 -0.02678 -0.02703 0.03962 -0.00401 21 3S -0.01869 0.08152 0.05346 -0.00806 0.00153 22 3PX 0.03115 0.01342 -0.00828 -0.00879 -0.00592 23 3PY 0.03624 0.01605 0.03090 -0.01255 0.00519 24 3PZ -0.00014 -0.02505 -0.02567 0.01924 -0.00447 25 4XX -0.00027 0.00080 0.00036 0.00141 0.00089 26 4YY 0.00166 -0.00387 -0.00160 0.00134 -0.00060 27 4ZZ -0.00140 0.00013 -0.00017 -0.00154 -0.00011 28 4XY 0.00587 -0.00117 -0.00155 0.00012 -0.00043 29 4XZ -0.00233 -0.00024 0.00130 0.00339 0.00051 30 4YZ -0.00385 0.00140 -0.00138 0.00548 -0.00050 31 3 N 1S 0.00705 -0.02801 -0.00418 0.00108 0.00670 32 2S -0.01979 0.05686 0.00605 -0.00238 -0.01354 33 2PX 0.09250 0.14823 0.10148 -0.01964 -0.01073 34 2PY -0.12191 0.11922 0.01826 -0.00684 0.01586 35 2PZ -0.00201 0.03680 0.00902 0.17942 0.00069 36 3S -0.04641 0.11467 0.01741 -0.00491 -0.01770 37 3PX 0.03704 0.07973 0.05257 -0.01530 -0.00451 38 3PY -0.04348 0.09925 0.03511 -0.00848 0.00605 39 3PZ -0.00205 0.02866 0.00753 0.12523 0.00061 40 4XX -0.01109 -0.00665 -0.00663 0.00145 0.00137 41 4YY 0.01169 -0.00746 -0.00010 0.00041 -0.00072 42 4ZZ 0.00021 0.00266 0.00220 -0.00120 0.00053 43 4XY 0.00214 -0.00905 -0.00236 0.00020 -0.00022 44 4XZ -0.00059 -0.00178 -0.00076 -0.00530 0.00005 45 4YZ 0.00074 -0.00189 -0.00021 -0.01161 -0.00007 46 4 N 1S 0.00854 0.00795 0.00547 0.00364 -0.00686 47 2S -0.02217 -0.01260 -0.00974 -0.00869 0.01466 48 2PX -0.07646 -0.03570 0.04656 -0.01395 -0.00485 49 2PY 0.02300 -0.00052 0.01243 0.02281 0.01675 50 2PZ -0.01516 -0.03821 -0.00226 0.04010 0.00469 51 3S -0.04220 -0.06801 -0.03808 0.00647 0.01961 52 3PX -0.02898 -0.00947 0.02791 -0.01180 -0.00413 53 3PY 0.00808 -0.02803 -0.00561 0.01326 0.00969 54 3PZ -0.00648 -0.03156 -0.00161 0.01850 0.00518 55 4XX 0.00433 0.00136 0.00003 -0.00135 0.00019 56 4YY -0.00138 0.00069 0.00179 -0.00129 -0.00011 57 4ZZ -0.00165 -0.00045 0.00057 0.00143 -0.00043 58 4XY -0.00528 -0.00053 0.00162 0.00004 0.00061 59 4XZ -0.00290 -0.00147 0.00165 -0.00522 -0.00006 60 4YZ 0.00204 0.00082 0.00076 0.00421 0.00051 61 5 H 1S -0.03360 0.01248 -0.00857 0.00956 -0.00485 62 2S -0.01712 -0.00456 -0.01210 0.01930 -0.00428 63 6 H 1S -0.03069 0.00828 0.03021 0.00006 0.01106 64 2S -0.01825 -0.00481 0.00572 0.00212 0.00695 65 7 H 1S -0.08357 -0.05082 -0.05688 0.00625 0.00640 66 2S -0.05608 -0.04892 -0.04296 0.00815 0.00917 67 8 H 1S -0.02764 -0.02093 -0.00340 -0.00973 -0.00306 68 2S -0.00949 -0.01100 0.00086 -0.01937 -0.00592 69 9 H 1S -0.02983 -0.01603 0.02235 0.00122 0.00933 70 2S -0.01462 0.01528 0.02229 -0.00212 0.00200 11 12 13 14 15 11 4YY 0.00270 12 4ZZ 0.00016 0.00147 13 4XY 0.00114 -0.00006 0.00436 14 4XZ -0.00017 -0.00010 0.00020 0.00165 15 4YZ -0.00015 0.00001 -0.00047 -0.00018 0.00297 16 2 N 1S -0.00320 0.00216 -0.00923 0.00132 0.00249 17 2S 0.00693 -0.00436 0.01912 -0.00305 -0.00572 18 2PX 0.01191 -0.00664 0.01642 -0.00043 -0.00282 19 2PY -0.01134 -0.00697 0.01571 0.00166 0.00256 20 2PZ 0.00269 0.00293 -0.00195 -0.02010 -0.02552 21 3S 0.01439 -0.00251 0.03564 -0.00474 -0.01116 22 3PX 0.00700 -0.00274 0.01138 -0.00016 -0.00145 23 3PY -0.00456 -0.00329 0.01128 0.00210 0.00679 24 3PZ 0.00365 0.00262 -0.00255 -0.01648 -0.02100 25 4XX -0.00065 -0.00012 -0.00046 -0.00042 -0.00027 26 4YY 0.00028 -0.00024 -0.00012 -0.00011 -0.00003 27 4ZZ -0.00012 0.00017 -0.00070 0.00088 0.00107 28 4XY 0.00008 -0.00053 0.00029 -0.00006 -0.00004 29 4XZ -0.00049 0.00020 -0.00042 0.00011 0.00014 30 4YZ 0.00080 0.00023 -0.00021 -0.00021 0.00018 31 3 N 1S -0.01141 0.00328 -0.00033 0.00010 -0.00033 32 2S 0.02121 -0.00646 0.00148 -0.00019 0.00064 33 2PX 0.01348 -0.00167 0.02881 0.00013 -0.00023 34 2PY 0.00384 0.00957 0.01136 0.00019 -0.00013 35 2PZ -0.00084 0.00055 -0.00301 -0.00512 0.03323 36 3S 0.03183 -0.00451 0.00682 -0.00163 0.00116 37 3PX 0.00739 -0.00042 0.01548 0.00063 -0.00137 38 3PY 0.00563 0.00392 0.01384 0.00039 0.00018 39 3PZ -0.00062 0.00043 -0.00246 -0.00412 0.02628 40 4XX -0.00090 0.00044 -0.00188 0.00005 -0.00003 41 4YY -0.00073 -0.00082 -0.00031 0.00003 0.00005 42 4ZZ -0.00041 0.00040 0.00072 0.00004 -0.00016 43 4XY -0.00062 -0.00007 -0.00041 -0.00003 0.00012 44 4XZ -0.00002 -0.00004 -0.00001 0.00032 -0.00108 45 4YZ 0.00000 -0.00006 0.00008 0.00025 -0.00156 46 4 N 1S 0.00324 0.00209 0.00760 0.00227 -0.00188 47 2S -0.00622 -0.00406 -0.01563 -0.00520 0.00419 48 2PX 0.00989 0.00856 0.02205 0.00070 -0.00145 49 2PY -0.01753 -0.00398 0.00604 0.00311 -0.00340 50 2PZ -0.00367 -0.00316 0.00190 0.02689 -0.01660 51 3S -0.01428 -0.00328 -0.02966 -0.00866 0.00911 52 3PX 0.00664 0.00392 0.01306 -0.00076 0.00064 53 3PY -0.01175 -0.00253 -0.00017 0.00509 -0.00620 54 3PZ -0.00512 -0.00287 0.00224 0.02162 -0.01361 55 4XX -0.00017 -0.00045 0.00042 -0.00050 0.00014 56 4YY 0.00035 0.00011 0.00031 -0.00012 -0.00007 57 4ZZ 0.00039 0.00019 0.00054 0.00126 -0.00075 58 4XY -0.00005 0.00047 0.00094 -0.00013 0.00007 59 4XZ 0.00030 0.00028 0.00054 0.00004 -0.00016 60 4YZ -0.00080 -0.00014 0.00060 0.00022 0.00019 61 5 H 1S 0.00798 0.00041 -0.00033 0.00429 0.00613 62 2S 0.00339 0.00123 -0.00567 0.00044 0.00811 63 6 H 1S -0.00748 0.00078 -0.00124 0.00082 0.00207 64 2S -0.00678 0.00099 -0.00710 0.00054 0.00187 65 7 H 1S -0.00227 0.00072 -0.01595 0.00035 -0.00100 66 2S -0.00793 0.00165 -0.01298 0.00100 -0.00092 67 8 H 1S 0.00649 0.00027 -0.00445 0.00690 -0.00473 68 2S 0.00635 0.00092 0.00084 0.00406 -0.00758 69 9 H 1S -0.00442 0.00062 0.00864 0.00097 -0.00140 70 2S 0.00157 0.00127 0.01163 0.00063 -0.00097 16 17 18 19 20 16 2 N 1S 2.05912 17 2S -0.11584 0.38957 18 2PX -0.00101 0.00104 0.47400 19 2PY 0.00811 -0.02057 -0.01140 0.49745 20 2PZ -0.02349 0.05664 0.00236 -0.05944 0.64637 21 3S -0.21013 0.45608 0.04351 0.00630 0.12072 22 3PX -0.00415 0.00766 0.24229 0.01098 -0.00688 23 3PY 0.00803 -0.02161 -0.00068 0.28590 -0.11442 24 3PZ -0.02518 0.06260 0.00775 -0.09299 0.50797 25 4XX -0.01970 0.00617 -0.01538 0.00684 0.01070 26 4YY -0.01780 0.00227 0.00526 -0.00504 0.00266 27 4ZZ -0.01009 -0.01437 0.00136 -0.00552 -0.02586 28 4XY 0.00223 -0.00489 0.01630 0.00558 0.00125 29 4XZ -0.00018 0.00053 -0.01636 0.00273 0.00242 30 4YZ -0.00489 0.01062 0.00363 -0.02582 0.00446 31 3 N 1S -0.00002 0.00101 -0.00203 0.00724 -0.00057 32 2S -0.00011 -0.00146 0.00049 -0.01509 0.00115 33 2PX -0.01867 0.03339 0.00897 0.05349 -0.01039 34 2PY -0.02010 0.03921 0.03738 0.07748 -0.01861 35 2PZ 0.01389 -0.03041 -0.01017 0.03013 -0.11952 36 3S -0.00590 0.00957 0.04300 -0.04128 0.01358 37 3PX -0.01032 0.01901 0.00343 0.04201 -0.00232 38 3PY -0.01543 0.02901 0.02275 0.07923 -0.01940 39 3PZ 0.01324 -0.02907 -0.00783 0.03086 -0.11485 40 4XX 0.00100 -0.00179 -0.00222 -0.00282 0.00038 41 4YY 0.00049 -0.00114 -0.00124 0.00138 -0.00041 42 4ZZ -0.00078 0.00157 -0.00003 0.00286 -0.00015 43 4XY -0.00019 0.00044 0.00282 0.00105 -0.00118 44 4XZ -0.00026 0.00063 0.00055 -0.00088 0.00250 45 4YZ -0.00027 0.00048 -0.00043 -0.00095 0.00137 46 4 N 1S -0.00530 0.01127 0.01924 0.00463 -0.00438 47 2S 0.01126 -0.02416 -0.04256 -0.01049 0.00924 48 2PX -0.01976 0.04518 0.06278 0.02691 0.00366 49 2PY -0.00342 0.00793 0.00705 -0.01092 -0.01257 50 2PZ 0.00335 -0.00587 0.00283 0.01067 -0.07686 51 3S 0.02613 -0.05266 -0.11466 -0.01914 0.01457 52 3PX -0.00951 0.02159 0.05335 0.01546 -0.00778 53 3PY 0.00154 -0.00144 -0.00560 -0.02233 0.00603 54 3PZ 0.00463 -0.00890 0.00481 0.01860 -0.08155 55 4XX -0.00176 0.00309 0.00680 0.00492 0.00112 56 4YY -0.00001 0.00000 -0.00128 -0.00323 0.00124 57 4ZZ -0.00008 0.00011 0.00025 0.00108 -0.00355 58 4XY -0.00135 0.00289 0.00489 0.00178 0.00010 59 4XZ -0.00003 0.00007 0.00048 0.00151 -0.00456 60 4YZ -0.00017 0.00044 0.00167 -0.00044 -0.00233 61 5 H 1S -0.04938 0.10361 0.05665 -0.23431 -0.15933 62 2S 0.00373 -0.00977 0.02792 -0.14108 -0.09315 63 6 H 1S -0.05014 0.10491 -0.26953 0.10224 -0.03460 64 2S 0.00212 -0.00681 -0.16281 0.05208 -0.01694 65 7 H 1S 0.00863 -0.01558 -0.01089 -0.03176 0.00831 66 2S 0.00692 -0.01217 -0.02425 -0.02023 -0.00007 67 8 H 1S 0.00450 -0.00911 -0.01436 0.00210 -0.01380 68 2S -0.00467 0.01013 -0.00477 -0.01471 0.03453 69 9 H 1S -0.00925 0.02081 0.03265 0.01180 -0.00600 70 2S -0.01247 0.02598 0.05093 0.02740 -0.00703 21 22 23 24 25 21 3S 0.62971 22 3PX 0.04798 0.12848 23 3PY 0.00242 0.01390 0.18187 24 3PZ 0.10934 -0.00392 -0.11728 0.40750 25 4XX 0.00706 -0.00780 0.00210 0.00756 0.00128 26 4YY -0.00042 0.00166 -0.00381 0.00297 -0.00015 27 4ZZ -0.01890 0.00050 0.00019 -0.02005 -0.00068 28 4XY -0.00536 0.00797 0.00283 0.00040 -0.00043 29 4XZ -0.00078 -0.00845 0.00106 0.00089 0.00062 30 4YZ 0.01073 0.00106 -0.01458 0.00574 -0.00027 31 3 N 1S -0.02427 -0.00592 -0.00463 0.00038 0.00059 32 2S 0.05034 0.01019 0.00943 -0.00090 -0.00088 33 2PX 0.19930 0.03331 0.06731 -0.02088 -0.00038 34 2PY 0.17662 0.05459 0.07515 -0.03137 0.00377 35 2PZ -0.07792 -0.00955 0.06172 -0.11937 -0.00020 36 3S 0.12241 0.04382 0.01090 0.00906 -0.00201 37 3PX 0.11339 0.01901 0.04284 -0.00988 0.00020 38 3PY 0.14475 0.03878 0.07170 -0.02980 0.00206 39 3PZ -0.06725 -0.00631 0.05501 -0.10815 -0.00057 40 4XX -0.00949 -0.00210 -0.00335 0.00064 0.00022 41 4YY -0.00955 -0.00283 -0.00130 0.00014 -0.00012 42 4ZZ 0.00548 0.00083 0.00207 -0.00047 0.00010 43 4XY -0.00776 -0.00024 -0.00108 -0.00010 -0.00031 44 4XZ 0.00142 0.00031 -0.00200 0.00266 -0.00002 45 4YZ 0.00219 0.00007 -0.00228 0.00278 -0.00006 46 4 N 1S 0.02766 0.01059 0.00340 -0.00613 -0.00224 47 2S -0.05351 -0.02252 -0.00621 0.01275 0.00432 48 2PX 0.10945 0.04805 0.03057 0.00812 -0.01019 49 2PY 0.02513 0.00548 -0.01445 -0.01984 0.00059 50 2PZ -0.01436 -0.00467 -0.01612 -0.08228 -0.00140 51 3S -0.16116 -0.07205 -0.02208 0.02104 0.00671 52 3PX 0.06192 0.03695 0.02149 -0.00230 -0.00616 53 3PY -0.01470 -0.00780 -0.02970 -0.00010 0.00037 54 3PZ -0.01641 -0.00170 -0.00669 -0.08087 -0.00138 55 4XX 0.00472 0.00375 0.00291 0.00090 0.00007 56 4YY 0.00243 -0.00014 -0.00127 0.00148 -0.00017 57 4ZZ 0.00144 0.00017 0.00017 -0.00379 -0.00019 58 4XY 0.00676 0.00358 0.00193 0.00010 -0.00034 59 4XZ 0.00182 0.00101 0.00171 -0.00268 -0.00038 60 4YZ 0.00112 0.00081 -0.00014 -0.00285 -0.00007 61 5 H 1S 0.08643 0.02363 -0.11142 -0.09678 -0.00674 62 2S -0.04812 0.00679 -0.06493 -0.05856 -0.00515 63 6 H 1S 0.10276 -0.13177 0.05737 -0.03505 0.01188 64 2S -0.03165 -0.08369 0.02652 -0.02006 0.00660 65 7 H 1S -0.07620 -0.01399 -0.03194 0.01111 0.00127 66 2S -0.07134 -0.02128 -0.02651 0.00240 0.00192 67 8 H 1S -0.02001 -0.00895 -0.00300 -0.01016 -0.00056 68 2S 0.01961 -0.00306 -0.01753 0.03056 -0.00069 69 9 H 1S 0.05283 0.02516 0.01032 -0.00627 -0.00308 70 2S 0.07633 0.03682 0.02478 -0.00911 -0.00280 26 27 28 29 30 26 4YY 0.00064 27 4ZZ 0.00007 0.00168 28 4XY 0.00019 0.00004 0.00080 29 4XZ -0.00016 -0.00020 -0.00052 0.00073 30 4YZ 0.00040 -0.00006 -0.00029 -0.00010 0.00179 31 3 N 1S -0.00047 0.00009 -0.00030 0.00011 -0.00034 32 2S 0.00054 -0.00027 0.00036 -0.00010 0.00068 33 2PX -0.00619 -0.00238 -0.00048 -0.00020 -0.00182 34 2PY -0.01183 -0.00212 -0.00292 -0.00104 -0.00269 35 2PZ 0.00138 0.00445 0.00070 0.00497 0.00670 36 3S -0.00181 -0.00089 0.00004 -0.00185 0.00264 37 3PX -0.00393 -0.00163 -0.00047 -0.00002 -0.00187 38 3PY -0.00786 -0.00184 -0.00133 -0.00046 -0.00308 39 3PZ 0.00084 0.00436 0.00054 0.00323 0.00418 40 4XX 0.00004 0.00013 -0.00015 0.00008 0.00009 41 4YY 0.00068 0.00004 0.00033 0.00006 -0.00010 42 4ZZ -0.00035 -0.00009 -0.00011 -0.00001 -0.00014 43 4XY 0.00061 0.00009 0.00020 -0.00010 -0.00001 44 4XZ -0.00003 -0.00008 -0.00001 -0.00014 -0.00021 45 4YZ -0.00009 -0.00002 -0.00006 -0.00034 -0.00049 46 4 N 1S 0.00042 -0.00008 0.00007 -0.00007 0.00020 47 2S -0.00126 0.00005 -0.00045 0.00013 -0.00049 48 2PX 0.00436 -0.00017 -0.00141 -0.00141 0.00093 49 2PY -0.00114 0.00098 0.00186 0.00099 0.00142 50 2PZ -0.00072 0.00355 0.00001 0.00512 -0.00007 51 3S 0.00090 0.00085 -0.00184 0.00232 -0.00064 52 3PX 0.00231 0.00028 0.00003 -0.00182 0.00045 53 3PY 0.00042 0.00067 0.00092 0.00136 0.00105 54 3PZ -0.00093 0.00365 0.00035 0.00347 -0.00124 55 4XX 0.00000 -0.00023 0.00035 -0.00032 -0.00017 56 4YY 0.00005 0.00002 -0.00012 -0.00001 0.00013 57 4ZZ -0.00006 0.00015 -0.00010 0.00023 -0.00003 58 4XY 0.00001 -0.00004 -0.00003 -0.00014 0.00008 59 4XZ 0.00006 0.00021 -0.00011 -0.00019 -0.00024 60 4YZ 0.00000 0.00011 0.00014 0.00011 0.00021 61 5 H 1S 0.00374 0.00716 -0.00266 -0.00351 0.01521 62 2S 0.00294 0.00641 -0.00066 -0.00186 0.00812 63 6 H 1S -0.00373 -0.00444 -0.00957 0.00980 -0.00429 64 2S -0.00249 -0.00054 -0.00477 0.00580 -0.00385 65 7 H 1S 0.00138 0.00095 -0.00051 0.00022 0.00086 66 2S 0.00048 0.00095 -0.00084 0.00088 0.00042 67 8 H 1S 0.00035 0.00075 -0.00136 0.00117 -0.00093 68 2S 0.00066 -0.00131 -0.00107 0.00037 -0.00013 69 9 H 1S 0.00076 0.00028 0.00045 -0.00050 0.00067 70 2S -0.00045 -0.00046 0.00078 -0.00127 -0.00009 31 32 33 34 35 31 3 N 1S 2.06676 32 2S -0.12769 0.40543 33 2PX -0.03036 0.06154 0.52410 34 2PY -0.03327 0.06711 0.06889 0.50535 35 2PZ -0.00256 0.00466 0.00189 0.00274 0.50452 36 3S -0.23705 0.50505 0.15617 0.19759 0.01645 37 3PX -0.02033 0.04650 0.26676 0.06872 -0.01455 38 3PY -0.03686 0.07776 0.15607 0.29526 0.00518 39 3PZ -0.00267 0.00537 -0.00074 0.00452 0.37811 40 4XX -0.01587 -0.00143 -0.03577 0.01123 -0.00052 41 4YY -0.00998 -0.01211 0.00011 -0.03409 0.00044 42 4ZZ -0.01025 -0.01292 0.00939 0.00729 -0.00215 43 4XY 0.00578 -0.01241 -0.01495 -0.01931 0.00122 44 4XZ -0.00023 0.00048 -0.00267 0.00043 -0.01603 45 4YZ 0.00041 -0.00081 0.00045 -0.00176 -0.02787 46 4 N 1S -0.00544 0.01152 0.02011 -0.00203 -0.01458 47 2S 0.01051 -0.02246 -0.03529 0.01447 0.03081 48 2PX -0.01289 0.02812 0.03382 -0.02591 0.00136 49 2PY 0.02153 -0.04497 -0.04587 0.01830 -0.03517 50 2PZ 0.00672 -0.01329 -0.00753 0.00561 -0.11570 51 3S 0.03949 -0.08091 -0.20232 -0.06622 0.08345 52 3PX -0.00954 0.02053 0.04537 -0.01535 0.00962 53 3PY 0.01982 -0.04088 -0.08128 -0.02584 -0.06187 54 3PZ 0.00954 -0.01911 -0.01804 0.00714 -0.11671 55 4XX -0.00002 -0.00006 0.00193 0.00124 -0.00001 56 4YY -0.00195 0.00370 0.00532 -0.00145 -0.00165 57 4ZZ -0.00055 0.00108 0.00328 0.00222 -0.00502 58 4XY 0.00136 -0.00249 -0.00187 0.00759 0.00177 59 4XZ -0.00032 0.00071 0.00104 -0.00088 -0.00689 60 4YZ 0.00079 -0.00167 -0.00199 0.00042 0.00471 61 5 H 1S -0.00247 0.00482 -0.02373 -0.03602 0.03452 62 2S 0.00153 -0.00400 -0.04257 -0.06070 0.07629 63 6 H 1S 0.00333 -0.00472 0.01415 0.02130 0.01231 64 2S 0.00515 -0.00959 -0.02871 0.00314 0.01134 65 7 H 1S -0.04360 0.08938 -0.28666 0.07078 -0.01793 66 2S 0.01300 -0.02831 -0.22680 0.03884 -0.01449 67 8 H 1S -0.00809 0.01709 0.02125 -0.01429 -0.04023 68 2S -0.00991 0.02072 0.03561 -0.02321 -0.07946 69 9 H 1S 0.00586 -0.01178 -0.00959 0.01785 -0.00896 70 2S -0.01093 0.02218 0.04597 0.05921 -0.00438 36 37 38 39 40 36 3S 0.68262 37 3PX 0.10352 0.13951 38 3PY 0.17234 0.09933 0.20236 39 3PZ 0.01507 -0.01205 0.00528 0.28628 40 4XX -0.00374 -0.01711 -0.00177 -0.00025 0.00313 41 4YY -0.02215 -0.00244 -0.01901 0.00014 -0.00101 42 4ZZ -0.01209 0.00486 0.00514 -0.00168 -0.00036 43 4XY -0.02050 -0.00894 -0.01435 0.00110 0.00036 44 4XZ -0.00020 -0.00074 -0.00037 -0.01210 0.00023 45 4YZ -0.00184 0.00089 -0.00105 -0.02037 -0.00008 46 4 N 1S 0.01405 0.01014 0.00556 -0.01394 -0.00170 47 2S -0.02323 -0.01745 -0.00479 0.02973 0.00321 48 2PX 0.04039 0.02188 0.00364 0.00392 -0.00418 49 2PY -0.11952 -0.02605 0.00969 -0.03360 0.00631 50 2PZ -0.03931 0.01026 0.00237 -0.11297 0.00203 51 3S -0.13252 -0.10915 -0.08934 0.07283 0.01276 52 3PX 0.03424 0.02423 0.00719 0.01068 -0.00445 53 3PY -0.10299 -0.04243 -0.02806 -0.05456 0.00662 54 3PZ -0.05010 0.00195 0.00200 -0.10641 0.00271 55 4XX -0.00038 0.00077 0.00149 0.00043 -0.00013 56 4YY 0.00496 0.00272 0.00060 -0.00108 -0.00040 57 4ZZ 0.00226 0.00250 0.00193 -0.00492 -0.00016 58 4XY -0.00188 -0.00045 0.00406 0.00155 0.00035 59 4XZ 0.00111 0.00085 0.00002 -0.00436 -0.00014 60 4YZ -0.00550 -0.00143 0.00045 0.00294 0.00028 61 5 H 1S 0.01659 -0.02152 -0.03480 0.02782 0.00066 62 2S -0.00557 -0.03155 -0.04913 0.06059 0.00111 63 6 H 1S -0.02869 0.01183 0.01951 0.01047 0.00077 64 2S -0.03086 -0.01263 -0.00325 0.00967 0.00300 65 7 H 1S 0.08237 -0.13509 -0.01816 -0.01190 0.02369 66 2S -0.06113 -0.11088 -0.03024 -0.01093 0.01807 67 8 H 1S 0.04343 0.01781 -0.00788 -0.03382 -0.00260 68 2S 0.03908 0.02266 -0.00768 -0.06399 -0.00364 69 9 H 1S -0.03296 -0.00232 0.01500 -0.00720 0.00185 70 2S 0.03538 0.02806 0.04926 -0.00342 -0.00136 41 42 43 44 45 41 4YY 0.00274 42 4ZZ -0.00002 0.00091 43 4XY 0.00136 -0.00016 0.00146 44 4XZ -0.00008 0.00000 -0.00002 0.00054 45 4YZ 0.00010 0.00013 0.00001 0.00086 0.00165 46 4 N 1S -0.00018 0.00010 0.00067 0.00072 0.00038 47 2S -0.00056 -0.00007 -0.00169 -0.00155 -0.00070 48 2PX -0.00078 -0.00020 0.00685 -0.00039 -0.00047 49 2PY 0.00212 0.00041 -0.00208 0.00207 0.00064 50 2PZ 0.00060 0.00096 -0.00216 0.00678 0.00175 51 3S 0.00397 -0.00275 0.00544 -0.00296 -0.00286 52 3PX -0.00005 0.00013 0.00320 -0.00077 -0.00034 53 3PY 0.00317 -0.00070 0.00101 0.00309 0.00201 54 3PZ 0.00075 0.00091 -0.00149 0.00623 0.00312 55 4XX 0.00011 0.00002 -0.00006 -0.00005 0.00007 56 4YY 0.00000 -0.00004 -0.00011 0.00001 0.00012 57 4ZZ -0.00019 0.00011 -0.00013 0.00028 0.00007 58 4XY -0.00052 0.00018 0.00011 -0.00006 -0.00014 59 4XZ -0.00004 0.00003 0.00024 0.00018 0.00050 60 4YZ 0.00015 -0.00003 -0.00006 -0.00008 -0.00036 61 5 H 1S 0.00015 -0.00146 0.00144 -0.00078 -0.00105 62 2S 0.00216 -0.00205 0.00291 -0.00236 -0.00325 63 6 H 1S -0.00020 0.00125 -0.00190 -0.00049 -0.00008 64 2S 0.00007 0.00002 -0.00077 -0.00023 -0.00019 65 7 H 1S -0.00962 -0.00778 0.00133 0.00247 0.00013 66 2S -0.00436 -0.00285 0.00327 0.00182 0.00021 67 8 H 1S -0.00049 0.00009 0.00023 0.00167 0.00152 68 2S 0.00035 0.00018 0.00011 0.00264 0.00365 69 9 H 1S -0.00059 0.00040 0.00099 0.00048 -0.00012 70 2S -0.00359 0.00106 -0.00180 0.00013 -0.00026 46 47 48 49 50 46 4 N 1S 2.05926 47 2S -0.11642 0.39161 48 2PX -0.00398 0.00880 0.46991 49 2PY 0.00929 -0.02056 0.00310 0.51337 50 2PZ 0.02486 -0.05867 -0.01677 0.06528 0.63268 51 3S -0.20666 0.44877 -0.01175 -0.02847 -0.13149 52 3PX -0.00329 0.00823 0.24720 -0.00887 -0.04281 53 3PY 0.01113 -0.02755 -0.01031 0.29395 0.12390 54 3PZ 0.02663 -0.06484 -0.02219 0.10269 0.48630 55 4XX -0.01769 0.00195 -0.00323 0.00741 -0.01073 56 4YY -0.01911 0.00510 0.01027 0.00159 -0.00290 57 4ZZ -0.01076 -0.01294 0.00099 -0.00640 0.02766 58 4XY -0.00236 0.00521 0.01920 0.00837 -0.00343 59 4XZ -0.00204 0.00452 0.01582 -0.00236 -0.00465 60 4YZ 0.00501 -0.01074 -0.00144 0.02749 0.00343 61 5 H 1S 0.00446 -0.00977 0.01472 0.00809 0.01194 62 2S -0.00621 0.01213 0.01286 -0.01733 -0.04325 63 6 H 1S -0.00881 0.01945 -0.03598 -0.00297 0.00576 64 2S -0.01039 0.02190 -0.05604 -0.00222 0.00476 65 7 H 1S -0.01049 0.02001 -0.03318 0.03530 0.01468 66 2S -0.01071 0.02029 -0.04898 0.05733 0.02917 67 8 H 1S -0.04904 0.10165 0.04243 -0.22358 0.17930 68 2S 0.00364 -0.01069 0.02954 -0.13470 0.11294 69 9 H 1S -0.04954 0.10449 0.20303 0.20677 0.02350 70 2S 0.00281 -0.00666 0.12404 0.10055 0.00360 51 52 53 54 55 51 3S 0.59566 52 3PX -0.00902 0.13469 53 3PY -0.02257 -0.01929 0.19022 54 3PZ -0.12170 -0.03847 0.12628 0.38344 55 4XX 0.00208 -0.00075 0.00218 -0.00720 0.00075 56 4YY 0.00451 0.00573 -0.00011 -0.00258 0.00012 57 4ZZ -0.01771 -0.00085 0.00016 0.02073 -0.00057 58 4XY 0.00507 0.01001 0.00334 -0.00233 0.00010 59 4XZ 0.00440 0.00864 -0.00209 -0.00349 -0.00004 60 4YZ -0.01182 -0.00128 0.01563 0.00555 0.00034 61 5 H 1S -0.01578 0.01167 0.00597 0.00859 -0.00131 62 2S 0.03495 0.01118 -0.01267 -0.03751 -0.00112 63 6 H 1S 0.04947 -0.03035 -0.00227 0.00500 -0.00187 64 2S 0.05551 -0.03756 0.00340 0.00492 -0.00162 65 7 H 1S 0.08837 -0.03409 0.04514 0.01887 -0.00097 66 2S 0.08475 -0.04085 0.05648 0.03220 -0.00070 67 8 H 1S 0.09090 0.01630 -0.10153 0.10745 -0.00699 68 2S -0.03513 0.01148 -0.05643 0.07217 -0.00459 69 9 H 1S 0.10179 0.10318 0.10976 0.03010 0.00238 70 2S -0.03915 0.06665 0.04477 0.01055 0.00164 56 57 58 59 60 56 4YY 0.00059 57 4ZZ -0.00011 0.00182 58 4XY 0.00043 -0.00033 0.00120 59 4XZ 0.00045 -0.00020 0.00065 0.00084 60 4YZ -0.00012 -0.00010 0.00028 -0.00040 0.00182 61 5 H 1S 0.00108 0.00040 0.00060 0.00074 0.00135 62 2S 0.00083 -0.00212 0.00017 0.00047 -0.00001 63 6 H 1S -0.00041 0.00027 -0.00202 -0.00035 -0.00080 64 2S -0.00099 -0.00023 -0.00255 -0.00120 -0.00057 65 7 H 1S -0.00248 -0.00113 0.00128 -0.00097 0.00142 66 2S -0.00295 -0.00086 0.00100 -0.00162 0.00258 67 8 H 1S 0.00123 0.00953 -0.00209 0.00276 -0.01529 68 2S 0.00043 0.00785 -0.00251 0.00152 -0.00816 69 9 H 1S 0.00641 -0.00476 0.01328 0.00689 0.00763 70 2S 0.00307 -0.00073 0.00744 0.00360 0.00509 61 62 63 64 65 61 5 H 1S 0.20444 62 2S 0.10486 0.07711 63 6 H 1S -0.03943 -0.04245 0.20613 64 2S -0.04031 -0.02148 0.10311 0.06570 65 7 H 1S 0.00883 0.01062 -0.00116 0.01944 0.21395 66 2S 0.00481 0.00656 0.01006 0.02341 0.13967 67 8 H 1S -0.00099 -0.00452 0.00663 0.00382 -0.01377 68 2S -0.00299 -0.01220 -0.00106 -0.00482 -0.02044 69 9 H 1S 0.00687 -0.00199 -0.01559 -0.02247 0.00653 70 2S 0.00055 -0.01045 -0.01873 -0.02533 -0.01238 66 67 68 69 70 66 2S 0.11393 67 8 H 1S -0.02007 0.20536 68 2S -0.02425 0.10837 0.07757 69 9 H 1S 0.00861 -0.03866 -0.04254 0.20228 70 2S -0.01561 -0.03619 -0.02055 0.09529 0.06517 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.04934 2 2S -0.01601 0.36734 3 2PX 0.00000 0.00000 0.37458 4 2PY 0.00000 0.00000 0.00000 0.42806 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.32368 6 3S -0.01736 0.13715 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.03715 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00938 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09808 10 4XX -0.00121 -0.00483 0.00000 0.00000 0.00000 11 4YY -0.00130 -0.00289 0.00000 0.00000 0.00000 12 4ZZ -0.00075 -0.01545 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 N 1S 0.00000 -0.00022 -0.00077 -0.00077 -0.00001 17 2S -0.00013 0.00490 0.01314 0.01251 0.00028 18 2PX -0.00053 0.01431 0.01453 0.02610 0.00021 19 2PY -0.00053 0.01452 0.02795 0.01469 -0.00019 20 2PZ -0.00001 0.00016 0.00035 0.00029 0.00693 21 3S 0.00013 -0.00441 0.01957 0.02776 0.00018 22 3PX -0.00163 0.01572 0.00176 0.02429 0.00000 23 3PY -0.00188 0.01783 0.02467 0.00208 -0.00020 24 3PZ -0.00006 0.00056 0.00043 0.00065 0.01298 25 4XX -0.00003 0.00032 -0.00091 0.00095 0.00004 26 4YY -0.00006 0.00098 0.00157 -0.00082 0.00005 27 4ZZ 0.00000 -0.00024 -0.00029 -0.00040 0.00002 28 4XY -0.00017 0.00194 0.00077 0.00074 0.00003 29 4XZ 0.00000 0.00006 0.00006 0.00012 0.00064 30 4YZ -0.00001 0.00007 0.00013 0.00007 0.00096 31 3 N 1S 0.00000 -0.00049 -0.00001 -0.00266 0.00000 32 2S -0.00035 0.00867 0.00016 0.03527 0.00001 33 2PX -0.00003 0.00034 0.00515 0.00182 -0.00001 34 2PY -0.00265 0.05120 0.00370 0.10051 0.00002 35 2PZ 0.00000 0.00000 0.00000 0.00002 0.03019 36 3S -0.00039 -0.00379 -0.00024 0.02665 0.00001 37 3PX 0.00003 -0.00051 0.00668 0.00007 -0.00001 38 3PY -0.00646 0.06122 0.00240 0.03671 0.00002 39 3PZ 0.00000 0.00001 0.00000 0.00003 0.05584 40 4XX 0.00001 -0.00097 0.00001 -0.00203 0.00000 41 4YY -0.00061 0.00694 0.00040 0.00746 0.00000 42 4ZZ 0.00001 -0.00067 -0.00004 -0.00149 0.00000 43 4XY 0.00003 -0.00026 0.00256 -0.00053 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00024 45 4YZ 0.00000 0.00000 0.00000 0.00001 0.00446 46 4 N 1S 0.00000 -0.00025 -0.00128 -0.00022 -0.00002 47 2S -0.00013 0.00513 0.02183 0.00398 0.00032 48 2PX -0.00094 0.02612 0.05672 0.01430 0.00021 49 2PY -0.00017 0.00488 0.01468 -0.00066 -0.00018 50 2PZ -0.00001 0.00022 0.00066 0.00007 0.00695 51 3S -0.00102 0.01381 0.02871 0.00223 0.00021 52 3PX -0.00347 0.03584 0.02814 0.01124 -0.00008 53 3PY -0.00092 0.00984 0.01241 -0.00055 -0.00020 54 3PZ -0.00008 0.00083 0.00093 0.00021 0.01230 55 4XX -0.00016 0.00215 0.00004 0.00124 0.00009 56 4YY 0.00001 -0.00032 -0.00019 -0.00003 0.00002 57 4ZZ 0.00000 -0.00035 -0.00045 -0.00005 0.00002 58 4XY -0.00011 0.00129 0.00161 0.00015 0.00002 59 4XZ -0.00001 0.00013 0.00028 0.00008 0.00125 60 4YZ 0.00000 0.00003 0.00008 0.00000 0.00040 61 5 H 1S 0.00000 -0.00029 -0.00023 -0.00090 0.00002 62 2S 0.00016 -0.00235 -0.00075 -0.00692 -0.00058 63 6 H 1S 0.00000 -0.00035 -0.00094 -0.00015 0.00001 64 2S 0.00016 -0.00234 -0.00675 -0.00073 0.00002 65 7 H 1S 0.00000 -0.00065 -0.00002 -0.00149 0.00000 66 2S 0.00036 -0.00476 -0.00205 -0.00801 -0.00001 67 8 H 1S 0.00000 -0.00034 -0.00068 -0.00043 0.00003 68 2S 0.00019 -0.00310 -0.00375 -0.00364 -0.00062 69 9 H 1S 0.00000 -0.00040 -0.00110 0.00001 0.00000 70 2S 0.00030 -0.00486 -0.00686 -0.00023 0.00000 6 7 8 9 10 6 3S 0.11170 7 3PX 0.00000 0.07574 8 3PY 0.00000 0.00000 0.02968 9 3PZ 0.00000 0.00000 0.00000 0.09501 10 4XX -0.00363 0.00000 0.00000 0.00000 0.00286 11 4YY -0.00092 0.00000 0.00000 0.00000 -0.00060 12 4ZZ -0.00541 0.00000 0.00000 0.00000 0.00015 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 N 1S 0.00019 0.00067 0.00063 -0.00002 -0.00002 17 2S -0.00333 -0.00597 -0.00603 0.00022 0.00039 18 2PX 0.00890 0.00000 0.00516 -0.00007 -0.00116 19 2PY 0.00922 0.00157 0.00009 -0.00032 0.00186 20 2PZ -0.00008 -0.00035 -0.00036 0.00635 0.00006 21 3S -0.00958 -0.03568 -0.02345 -0.00029 0.00041 22 3PX 0.01216 0.00235 0.00277 -0.00024 -0.00130 23 3PY 0.01418 -0.00536 0.00538 -0.00035 0.00192 24 3PZ 0.00000 -0.00070 -0.00071 0.00975 0.00014 25 4XX -0.00008 -0.00019 -0.00013 0.00004 0.00009 26 4YY 0.00048 0.00140 0.00038 0.00004 -0.00018 27 4ZZ -0.00033 -0.00004 0.00005 -0.00002 -0.00001 28 4XY 0.00049 0.00000 0.00000 0.00000 -0.00008 29 4XZ 0.00002 0.00000 0.00001 0.00037 -0.00001 30 4YZ 0.00003 0.00001 0.00000 0.00060 0.00002 31 3 N 1S 0.00039 0.00036 -0.00045 0.00000 0.00001 32 2S -0.00624 -0.00348 0.00305 -0.00001 -0.00095 33 2PX 0.00210 0.02742 0.00379 -0.00001 0.00013 34 2PY 0.02282 0.00445 -0.00217 0.00002 -0.00164 35 2PZ 0.00000 0.00001 -0.00003 0.03400 0.00000 36 3S -0.02649 -0.00873 0.01093 -0.00003 -0.00447 37 3PX 0.00252 0.04449 0.00393 -0.00001 -0.00011 38 3PY 0.02434 0.00741 -0.00171 0.00005 -0.00268 39 3PZ 0.00001 0.00002 -0.00004 0.07100 0.00000 40 4XX -0.00310 0.00021 -0.00302 0.00001 0.00013 41 4YY 0.00436 0.00055 -0.00004 0.00000 -0.00014 42 4ZZ 0.00006 -0.00015 0.00100 0.00000 0.00002 43 4XY -0.00004 0.00146 0.00003 0.00000 -0.00001 44 4XZ 0.00000 0.00000 0.00000 -0.00011 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00192 0.00000 46 4 N 1S 0.00040 0.00072 -0.00021 -0.00002 -0.00017 47 2S -0.00601 -0.00551 0.00182 0.00026 0.00327 48 2PX 0.01233 0.00376 0.00534 -0.00026 0.00119 49 2PY 0.00159 -0.00006 0.00140 -0.00018 0.00268 50 2PZ -0.00017 -0.00071 0.00002 0.00645 0.00012 51 3S -0.02169 -0.03875 0.00931 -0.00026 0.00621 52 3PX 0.01473 0.00050 0.00674 -0.00046 0.00150 53 3PY 0.00176 -0.00677 -0.00229 -0.00022 0.00232 54 3PZ -0.00023 -0.00123 0.00003 0.00940 0.00020 55 4XX 0.00139 0.00049 -0.00001 0.00005 0.00006 56 4YY -0.00035 0.00029 -0.00019 0.00004 -0.00002 57 4ZZ -0.00039 -0.00018 -0.00010 -0.00002 -0.00005 58 4XY 0.00032 0.00002 -0.00016 0.00000 -0.00016 59 4XZ 0.00003 0.00001 0.00001 0.00074 0.00000 60 4YZ 0.00001 0.00001 0.00001 0.00026 0.00001 61 5 H 1S -0.00302 -0.00112 0.00173 -0.00053 -0.00003 62 2S -0.00505 0.00082 0.00489 -0.00213 -0.00041 63 6 H 1S -0.00276 -0.00179 -0.00218 0.00000 0.00026 64 2S -0.00539 0.00208 -0.00082 -0.00003 0.00102 65 7 H 1S -0.00962 0.00835 -0.01247 -0.00004 0.00012 66 2S -0.01924 0.01456 -0.01704 -0.00010 0.00125 67 8 H 1S -0.00250 -0.00341 0.00051 -0.00061 -0.00004 68 2S -0.00282 -0.00357 -0.00025 -0.00242 -0.00071 69 9 H 1S -0.00291 -0.00388 0.00047 0.00000 0.00028 70 2S -0.00454 0.00714 0.00091 -0.00001 0.00033 11 12 13 14 15 11 4YY 0.00270 12 4ZZ 0.00005 0.00147 13 4XY 0.00000 0.00000 0.00436 14 4XZ 0.00000 0.00000 0.00000 0.00165 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00297 16 2 N 1S -0.00005 0.00000 -0.00023 0.00000 -0.00001 17 2S 0.00103 -0.00019 0.00350 0.00005 0.00009 18 2PX 0.00224 -0.00032 0.00261 0.00001 0.00006 19 2PY -0.00103 -0.00034 0.00251 -0.00003 -0.00003 20 2PZ -0.00004 0.00001 0.00004 0.00166 0.00212 21 3S 0.00390 -0.00052 0.00397 0.00004 0.00010 22 3PX 0.00258 -0.00077 0.00025 0.00000 0.00002 23 3PY -0.00100 -0.00093 0.00025 -0.00003 -0.00001 24 3PZ -0.00011 -0.00003 0.00003 0.00211 0.00269 25 4XX -0.00019 -0.00001 -0.00008 0.00001 0.00001 26 4YY 0.00003 -0.00002 -0.00002 0.00000 0.00000 27 4ZZ -0.00001 0.00001 -0.00007 0.00001 0.00001 28 4XY 0.00001 -0.00005 0.00006 0.00000 0.00000 29 4XZ 0.00002 0.00000 0.00001 -0.00001 -0.00002 30 4YZ -0.00001 0.00000 0.00001 0.00003 -0.00002 31 3 N 1S -0.00062 0.00000 0.00000 0.00000 0.00000 32 2S 0.00709 -0.00043 -0.00008 0.00000 0.00000 33 2PX 0.00096 -0.00002 0.00469 0.00000 0.00000 34 2PY -0.00147 -0.00092 0.00092 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00011 0.00582 36 3S 0.01208 -0.00113 -0.00018 0.00000 0.00000 37 3PX 0.00060 -0.00002 0.00303 0.00000 0.00000 38 3PY -0.00243 -0.00172 0.00032 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00010 0.00529 40 4XX -0.00017 0.00001 -0.00005 0.00000 0.00000 41 4YY -0.00035 -0.00015 0.00003 0.00000 0.00000 42 4ZZ -0.00007 0.00004 -0.00002 0.00000 0.00000 43 4XY 0.00007 0.00000 0.00013 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00003 -0.00006 45 4YZ 0.00000 0.00000 0.00000 0.00001 0.00054 46 4 N 1S 0.00002 0.00000 -0.00014 -0.00001 0.00000 47 2S -0.00047 -0.00018 0.00209 0.00011 0.00004 48 2PX -0.00118 -0.00055 0.00404 0.00002 0.00002 49 2PY 0.00007 -0.00011 0.00007 -0.00005 0.00000 50 2PZ -0.00003 0.00001 -0.00003 0.00292 0.00077 51 3S -0.00326 -0.00068 0.00239 0.00011 0.00005 52 3PX -0.00267 -0.00144 0.00091 -0.00001 -0.00001 53 3PY -0.00105 -0.00040 -0.00002 -0.00005 0.00005 54 3PZ -0.00014 -0.00003 -0.00002 0.00361 0.00097 55 4XX -0.00004 -0.00005 -0.00011 0.00002 0.00000 56 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00002 0.00001 -0.00004 0.00001 0.00000 58 4XY 0.00000 -0.00003 -0.00003 0.00000 0.00000 59 4XZ -0.00001 0.00000 0.00002 -0.00001 -0.00002 60 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 61 5 H 1S 0.00016 0.00000 0.00000 0.00002 0.00005 62 2S 0.00047 0.00011 -0.00023 0.00000 0.00021 63 6 H 1S -0.00004 0.00000 -0.00001 0.00000 0.00000 64 2S -0.00062 0.00008 -0.00025 0.00000 0.00000 65 7 H 1S -0.00007 0.00000 0.00051 0.00000 0.00000 66 2S -0.00125 0.00018 0.00082 0.00000 0.00000 67 8 H 1S 0.00008 0.00000 0.00008 0.00005 0.00003 68 2S 0.00073 0.00008 -0.00005 0.00009 0.00016 69 9 H 1S -0.00002 0.00000 0.00004 0.00000 0.00000 70 2S 0.00015 0.00012 0.00012 0.00000 0.00000 16 17 18 19 20 16 2 N 1S 2.05912 17 2S -0.02574 0.38957 18 2PX 0.00000 0.00000 0.47400 19 2PY 0.00000 0.00000 0.00000 0.49745 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.64637 21 3S -0.03612 0.35369 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.12582 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.14846 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.26379 25 4XX -0.00099 0.00392 0.00000 0.00000 0.00000 26 4YY -0.00090 0.00144 0.00000 0.00000 0.00000 27 4ZZ -0.00051 -0.00914 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 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 -0.00002 0.00000 33 2PX 0.00000 -0.00001 0.00000 -0.00005 0.00000 34 2PY 0.00000 -0.00004 -0.00004 -0.00018 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 36 3S -0.00001 0.00025 0.00048 -0.00125 -0.00001 37 3PX 0.00004 -0.00055 0.00001 -0.00147 0.00000 38 3PY 0.00014 -0.00228 -0.00080 -0.00630 -0.00006 39 3PZ 0.00000 -0.00007 -0.00001 0.00009 -0.00176 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 0.00000 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 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00002 -0.00008 0.00000 0.00000 48 2PX 0.00000 -0.00009 -0.00028 -0.00002 0.00000 49 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 51 3S 0.00009 -0.00175 -0.00455 -0.00015 -0.00004 52 3PX 0.00012 -0.00220 -0.00558 -0.00037 -0.00007 53 3PY 0.00000 0.00003 0.00014 -0.00034 0.00001 54 3PZ 0.00000 -0.00007 0.00005 0.00003 -0.00158 55 4XX 0.00000 0.00002 0.00008 0.00001 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 0.00002 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00170 0.02698 0.00338 0.06138 0.02952 62 2S 0.00030 -0.00414 0.00099 0.02207 0.01030 63 6 H 1S -0.00174 0.02747 0.08215 0.01145 0.00154 64 2S 0.00017 -0.00289 0.02950 0.00347 0.00045 65 7 H 1S 0.00000 -0.00001 0.00000 -0.00003 0.00000 66 2S 0.00003 -0.00042 0.00005 -0.00074 0.00000 67 8 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 68 2S -0.00002 0.00037 -0.00018 0.00007 0.00025 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S -0.00001 0.00015 0.00035 0.00007 0.00000 21 22 23 24 25 21 3S 0.62971 22 3PX 0.00000 0.12848 23 3PY 0.00000 0.00000 0.18187 24 3PZ 0.00000 0.00000 0.00000 0.40750 25 4XX 0.00473 0.00000 0.00000 0.00000 0.00128 26 4YY -0.00028 0.00000 0.00000 0.00000 -0.00005 27 4ZZ -0.01267 0.00000 0.00000 0.00000 -0.00023 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 N 1S -0.00006 -0.00002 -0.00004 0.00000 0.00000 32 2S 0.00129 0.00029 0.00074 0.00000 0.00000 33 2PX -0.00223 0.00008 -0.00235 -0.00002 0.00000 34 2PY -0.00535 -0.00191 -0.00597 -0.00009 -0.00001 35 2PZ -0.00007 -0.00001 0.00018 -0.00183 0.00000 36 3S 0.01352 0.00351 0.00237 -0.00006 -0.00005 37 3PX -0.00909 0.00099 -0.00676 -0.00005 0.00000 38 3PY -0.03148 -0.00612 -0.02278 -0.00040 -0.00016 39 3PZ -0.00046 -0.00003 0.00073 -0.01190 0.00000 40 4XX -0.00024 -0.00003 -0.00026 0.00000 0.00000 41 4YY -0.00052 -0.00018 -0.00017 0.00000 0.00000 42 4ZZ 0.00011 0.00002 0.00013 0.00000 0.00000 43 4XY -0.00017 0.00000 -0.00006 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00000 45 4YZ 0.00000 0.00000 0.00001 -0.00008 0.00000 46 4 N 1S 0.00009 0.00014 0.00001 0.00001 0.00000 47 2S -0.00178 -0.00230 -0.00012 -0.00010 0.00002 48 2PX -0.00434 -0.00503 -0.00074 0.00008 0.00012 49 2PY -0.00019 -0.00013 -0.00022 -0.00004 0.00000 50 2PZ -0.00004 -0.00004 -0.00003 -0.00160 0.00000 51 3S -0.02104 -0.01858 -0.00110 -0.00041 0.00047 52 3PX -0.01597 -0.01401 -0.00212 -0.00009 0.00109 53 3PY 0.00074 0.00077 -0.00331 0.00000 -0.00002 54 3PZ -0.00032 -0.00007 -0.00005 -0.01032 -0.00002 55 4XX 0.00033 0.00066 0.00012 -0.00001 0.00000 56 4YY 0.00007 -0.00001 -0.00001 -0.00001 0.00000 57 4ZZ 0.00004 0.00001 0.00000 0.00001 0.00000 58 4XY 0.00010 0.00014 -0.00006 0.00000 0.00000 59 4XZ -0.00001 -0.00002 -0.00001 0.00010 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 61 5 H 1S 0.03519 0.00239 0.04953 0.03042 -0.00106 62 2S -0.03388 0.00067 0.02800 0.01786 -0.00196 63 6 H 1S 0.04194 0.06789 0.01086 0.00263 0.00553 64 2S -0.02232 0.04178 0.00487 0.00146 0.00294 65 7 H 1S -0.00141 0.00005 -0.00197 -0.00004 0.00000 66 2S -0.00878 0.00030 -0.00616 -0.00003 0.00006 67 8 H 1S -0.00040 -0.00057 0.00003 -0.00013 0.00000 68 2S 0.00251 -0.00072 0.00055 0.00139 -0.00005 69 9 H 1S 0.00011 0.00020 0.00003 0.00000 0.00000 70 2S 0.00268 0.00289 0.00076 0.00002 -0.00004 26 27 28 29 30 26 4YY 0.00064 27 4ZZ 0.00002 0.00168 28 4XY 0.00000 0.00000 0.00080 29 4XZ 0.00000 0.00000 0.00000 0.00073 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00179 31 3 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00002 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00007 0.00000 0.00001 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 36 3S -0.00010 -0.00002 0.00000 0.00000 0.00000 37 3PX 0.00024 0.00004 0.00000 0.00000 0.00000 38 3PY 0.00105 0.00012 0.00007 0.00000 -0.00001 39 3PZ 0.00000 0.00000 0.00000 0.00003 0.00012 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00001 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 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX -0.00001 0.00000 0.00001 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 51 3S 0.00003 0.00002 -0.00003 -0.00001 0.00000 52 3PX -0.00021 -0.00002 0.00000 -0.00003 0.00000 53 3PY 0.00000 -0.00001 0.00003 0.00000 0.00000 54 3PZ -0.00001 0.00001 0.00000 0.00013 -0.00001 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00143 0.00189 0.00025 0.00023 0.00444 62 2S 0.00126 0.00259 0.00001 0.00003 0.00048 63 6 H 1S -0.00070 -0.00067 0.00195 0.00079 0.00013 64 2S -0.00097 -0.00021 0.00020 0.00010 0.00002 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00003 0.00003 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00002 -0.00004 0.00001 0.00000 0.00000 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 N 1S 2.06676 32 2S -0.02838 0.40543 33 2PX 0.00000 0.00000 0.52410 34 2PY 0.00000 0.00000 0.00000 0.50535 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.50452 36 3S -0.04074 0.39167 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.13853 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.15333 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.19635 40 4XX -0.00080 -0.00091 0.00000 0.00000 0.00000 41 4YY -0.00050 -0.00771 0.00000 0.00000 0.00000 42 4ZZ -0.00052 -0.00822 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 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00002 -0.00004 -0.00002 0.00000 48 2PX 0.00000 -0.00003 -0.00005 -0.00006 0.00000 49 2PY 0.00000 -0.00007 -0.00011 -0.00005 0.00001 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 51 3S 0.00013 -0.00267 -0.00503 0.00209 -0.00015 52 3PX 0.00008 -0.00131 -0.00134 -0.00096 0.00003 53 3PY 0.00020 -0.00332 -0.00510 0.00154 0.00027 54 3PZ 0.00001 -0.00009 -0.00006 -0.00003 -0.00229 55 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 56 4YY 0.00000 0.00001 0.00003 0.00001 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00001 0.00001 0.00006 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00002 0.00007 0.00044 -0.00009 63 6 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 64 2S 0.00002 -0.00026 0.00060 -0.00007 -0.00001 65 7 H 1S -0.00146 0.02284 0.08923 0.00561 0.00034 66 2S 0.00102 -0.01192 0.04275 0.00187 0.00017 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S -0.00001 0.00016 0.00018 0.00019 -0.00014 69 9 H 1S 0.00000 -0.00001 -0.00001 -0.00001 0.00000 70 2S -0.00006 0.00100 0.00190 -0.00126 0.00000 36 37 38 39 40 36 3S 0.68262 37 3PX 0.00000 0.13951 38 3PY 0.00000 0.00000 0.20236 39 3PZ 0.00000 0.00000 0.00000 0.28628 40 4XX -0.00251 0.00000 0.00000 0.00000 0.00313 41 4YY -0.01485 0.00000 0.00000 0.00000 -0.00034 42 4ZZ -0.00810 0.00000 0.00000 0.00000 -0.00012 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 N 1S 0.00005 0.00008 -0.00006 0.00001 0.00000 47 2S -0.00077 -0.00112 0.00039 -0.00013 0.00001 48 2PX -0.00100 -0.00065 0.00023 0.00001 0.00001 49 2PY -0.00377 -0.00163 -0.00058 0.00015 0.00003 50 2PZ -0.00007 0.00004 -0.00001 -0.00222 0.00000 51 3S -0.01720 -0.01770 0.01838 -0.00083 0.00056 52 3PX -0.00555 -0.00177 0.00185 0.00015 0.00026 53 3PY -0.02119 -0.01091 0.00551 0.00098 0.00073 54 3PZ -0.00057 0.00003 -0.00004 -0.01370 0.00002 55 4XX -0.00002 0.00005 -0.00016 0.00000 0.00000 56 4YY 0.00027 0.00029 -0.00006 0.00001 0.00000 57 4ZZ 0.00006 0.00013 -0.00013 0.00001 0.00000 58 4XY 0.00007 0.00002 0.00029 0.00001 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00010 0.00000 60 4YZ -0.00001 -0.00001 0.00000 0.00009 0.00000 61 5 H 1S 0.00004 0.00004 0.00030 -0.00004 0.00000 62 2S -0.00020 0.00055 0.00406 -0.00082 0.00001 63 6 H 1S -0.00041 -0.00039 -0.00070 -0.00001 0.00000 64 2S -0.00326 0.00178 0.00049 -0.00005 0.00011 65 7 H 1S 0.03325 0.07225 -0.00248 0.00039 0.01149 66 2S -0.04284 0.05775 -0.00401 0.00035 0.00808 67 8 H 1S 0.00013 0.00011 0.00008 -0.00007 0.00000 68 2S 0.00169 0.00118 0.00065 -0.00113 -0.00003 69 9 H 1S -0.00085 -0.00017 -0.00057 0.00000 0.00001 70 2S 0.00526 0.00671 -0.00605 0.00000 -0.00010 41 42 43 44 45 41 4YY 0.00274 42 4ZZ -0.00001 0.00091 43 4XY 0.00000 0.00000 0.00146 44 4XZ 0.00000 0.00000 0.00000 0.00054 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00165 46 4 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00001 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00004 0.00000 0.00000 49 2PY 0.00001 0.00000 0.00002 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 51 3S 0.00022 -0.00007 -0.00021 0.00001 -0.00001 52 3PX 0.00001 -0.00001 0.00014 0.00000 0.00000 53 3PY 0.00032 -0.00005 -0.00007 -0.00002 0.00001 54 3PZ 0.00001 0.00000 0.00001 0.00015 -0.00009 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 0.00001 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00003 -0.00001 0.00001 0.00000 -0.00001 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 65 7 H 1S -0.00158 -0.00111 -0.00020 0.00009 0.00000 66 2S -0.00166 -0.00107 -0.00010 0.00001 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00001 0.00000 0.00000 0.00000 -0.00001 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S -0.00017 0.00004 0.00005 0.00000 0.00000 46 47 48 49 50 46 4 N 1S 2.05926 47 2S -0.02587 0.39161 48 2PX 0.00000 0.00000 0.46991 49 2PY 0.00000 0.00000 0.00000 0.51337 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.63268 51 3S -0.03552 0.34802 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.12837 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.15265 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.25253 55 4XX -0.00089 0.00124 0.00000 0.00000 0.00000 56 4YY -0.00096 0.00324 0.00000 0.00000 0.00000 57 4ZZ -0.00054 -0.00823 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 62 2S -0.00003 0.00048 -0.00045 0.00036 0.00029 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00012 0.00039 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00011 0.00028 0.00028 0.00000 67 8 H 1S -0.00169 0.02645 0.00219 0.05523 0.03707 68 2S 0.00029 -0.00453 0.00091 0.01988 0.01395 69 9 H 1S -0.00171 0.02727 0.04602 0.04826 0.00075 70 2S 0.00022 -0.00282 0.01676 0.01399 0.00007 51 52 53 54 55 51 3S 0.59566 52 3PX 0.00000 0.13469 53 3PY 0.00000 0.00000 0.19022 54 3PZ 0.00000 0.00000 0.00000 0.38344 55 4XX 0.00139 0.00000 0.00000 0.00000 0.00075 56 4YY 0.00302 0.00000 0.00000 0.00000 0.00004 57 4ZZ -0.01187 0.00000 0.00000 0.00000 -0.00019 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00034 -0.00070 -0.00022 -0.00010 0.00000 62 2S 0.00471 -0.00236 0.00161 0.00154 -0.00007 63 6 H 1S 0.00009 0.00024 0.00000 0.00000 0.00000 64 2S 0.00187 0.00305 -0.00001 0.00000 -0.00002 65 7 H 1S 0.00018 0.00022 0.00025 0.00000 0.00000 66 2S 0.00299 0.00263 0.00310 0.00003 -0.00001 67 8 H 1S 0.03700 0.00143 0.04257 0.03770 -0.00107 68 2S -0.02473 0.00097 0.02296 0.02457 -0.00175 69 9 H 1S 0.04148 0.03962 0.04340 0.00163 0.00077 70 2S -0.02758 0.02482 0.01717 0.00055 0.00068 56 57 58 59 60 56 4YY 0.00059 57 4ZZ -0.00004 0.00182 58 4XY 0.00000 0.00000 0.00120 59 4XZ 0.00000 0.00000 0.00000 0.00084 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00182 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00004 -0.00007 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00003 0.00000 -0.00001 0.00000 0.00000 67 8 H 1S 0.00044 0.00279 0.00016 0.00018 0.00470 68 2S 0.00018 0.00321 0.00004 0.00002 0.00051 69 9 H 1S 0.00214 -0.00071 0.00421 0.00030 0.00034 70 2S 0.00128 -0.00028 0.00048 0.00003 0.00005 61 62 63 64 65 61 5 H 1S 0.20444 62 2S 0.06903 0.07711 63 6 H 1S -0.00111 -0.00749 0.20613 64 2S -0.00711 -0.00956 0.06787 0.06570 65 7 H 1S 0.00000 0.00003 0.00000 0.00106 0.21395 66 2S 0.00002 0.00025 0.00055 0.00506 0.09195 67 8 H 1S 0.00000 -0.00015 0.00000 0.00001 0.00000 68 2S -0.00010 -0.00195 0.00000 -0.00014 -0.00001 69 9 H 1S 0.00000 -0.00001 0.00000 -0.00001 0.00000 70 2S 0.00000 -0.00034 -0.00001 -0.00025 -0.00004 66 67 68 69 70 66 2S 0.11393 67 8 H 1S -0.00001 0.20536 68 2S -0.00031 0.07134 0.07757 69 9 H 1S 0.00003 -0.00108 -0.00747 0.20228 70 2S -0.00055 -0.00636 -0.00913 0.06273 0.06517 Gross orbital populations: 1 1 1 C 1S 1.99156 2 2S 0.73342 3 2PX 0.67652 4 2PY 0.75704 5 2PZ 0.55419 6 3S 0.22040 7 3PX 0.11641 8 3PY 0.03559 9 3PZ 0.32588 10 4XX 0.00439 11 4YY 0.01093 12 4ZZ -0.03028 13 4XY 0.03614 14 4XZ 0.01264 15 4YZ 0.02192 16 2 N 1S 1.99166 17 2S 0.77492 18 2PX 0.77752 19 2PY 0.80358 20 2PZ 0.96580 21 3S 0.85978 22 3PX 0.38527 23 3PY 0.43151 24 3PZ 0.72579 25 4XX 0.01536 26 4YY 0.00690 27 4ZZ -0.01843 28 4XY 0.00706 29 4XZ 0.00327 30 4YZ 0.00885 31 3 N 1S 1.99218 32 2S 0.80120 33 2PX 0.82741 34 2PY 0.82929 35 2PZ 0.76739 36 3S 0.97403 37 3PX 0.42876 38 3PY 0.42156 39 3PZ 0.58490 40 4XX 0.01011 41 4YY -0.00585 42 4ZZ -0.01939 43 4XY 0.00437 44 4XZ 0.00040 45 4YZ 0.00842 46 4 N 1S 1.99167 47 2S 0.77755 48 2PX 0.77369 49 2PY 0.82139 50 2PZ 0.95057 51 3S 0.86420 52 3PX 0.37655 53 3PY 0.45456 54 3PZ 0.69976 55 4XX 0.00712 56 4YY 0.00981 57 4ZZ -0.01555 58 4XY 0.00968 59 4XZ 0.00406 60 4YZ 0.00834 61 5 H 1S 0.50425 62 2S 0.16979 63 6 H 1S 0.50801 64 2S 0.17234 65 7 H 1S 0.51753 66 2S 0.21975 67 8 H 1S 0.50618 68 2S 0.17352 69 9 H 1S 0.50147 70 2S 0.16343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.294361 0.312599 0.663337 0.326346 -0.015909 -0.021522 2 N 0.312599 7.051516 -0.099270 -0.115904 0.288829 0.309769 3 N 0.663337 -0.099270 6.859712 -0.088924 0.004339 -0.002199 4 N 0.326346 -0.115904 -0.088924 6.990644 0.004669 0.005729 5 H -0.015909 0.288829 0.004339 0.004669 0.419614 -0.025265 6 H -0.021522 0.309769 -0.002199 0.005729 -0.025265 0.407579 7 H -0.050661 -0.019018 0.279078 0.010037 0.000296 0.006667 8 H -0.026889 0.003092 0.002982 0.301611 -0.002196 -0.000138 9 H -0.014914 0.007210 0.005714 0.299191 -0.000339 -0.000268 7 8 9 1 C -0.050661 -0.026889 -0.014914 2 N -0.019018 0.003092 0.007210 3 N 0.279078 0.002982 0.005714 4 N 0.010037 0.301611 0.299191 5 H 0.000296 -0.002196 -0.000339 6 H 0.006667 -0.000138 -0.000268 7 H 0.511769 -0.000334 -0.000562 8 H -0.000334 0.425611 -0.024038 9 H -0.000562 -0.024038 0.392907 Mulliken atomic charges: 1 1 C 0.533253 2 N -0.738823 3 N -0.624770 4 N -0.733399 5 H 0.325962 6 H 0.319649 7 H 0.262728 8 H 0.320299 9 H 0.335100 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.533253 2 N -0.093212 3 N -0.362041 4 N -0.077999 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.082881 2 N -0.629488 3 N -0.704518 4 N -0.633265 5 H 0.189347 6 H 0.179252 7 H 0.127511 8 H 0.186677 9 H 0.201603 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.082881 2 N -0.260889 3 N -0.577007 4 N -0.244985 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 260.4601 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0258 Y= -2.4324 Z= -0.0622 Tot= 2.6406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.5000 YY= -25.9250 ZZ= -26.1761 XY= -1.3249 XZ= 3.2684 YZ= 0.2884 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.7004 YY= -2.7246 ZZ= -2.9757 XY= -1.3249 XZ= 3.2684 YZ= 0.2884 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9898 YYY= -14.0273 ZZZ= 0.0204 XYY= -3.3219 XXY= 1.7642 XXZ= 1.4643 XZZ= 0.0440 YZZ= -1.2130 YYZ= -1.8227 XYZ= -3.8659 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -113.3987 YYYY= -149.4767 ZZZZ= -26.5328 XXXY= 2.5861 XXXZ= 7.7370 YYYX= -7.5363 YYYZ= 2.5901 ZZZX= 3.1523 ZZZY= 0.2628 XXYY= -42.3886 XXZZ= -31.1558 YYZZ= -29.9839 XXYZ= -1.3296 YYXZ= 5.8001 ZZXY= -0.6973 N-N= 1.235746949117D+02 E-N=-7.258654772011D+02 KE= 2.034488823416D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.34657 21.95700 2 (A)--O -14.33518 21.95703 3 (A)--O -14.28005 21.96035 4 (A)--O -10.27628 15.88404 5 (A)--O -0.96515 1.81994 6 (A)--O -0.86668 1.93444 7 (A)--O -0.83317 2.00663 8 (A)--O -0.59520 1.65575 9 (A)--O -0.53511 1.37608 10 (A)--O -0.51954 1.41395 11 (A)--O -0.45304 1.55369 12 (A)--O -0.43531 1.64829 13 (A)--O -0.38302 1.36979 14 (A)--O -0.26994 1.72723 15 (A)--O -0.25532 1.77500 16 (A)--O -0.22804 1.68523 17 (A)--V 0.05603 1.63925 18 (A)--V 0.06525 1.21451 19 (A)--V 0.12023 1.12347 20 (A)--V 0.12640 1.30888 21 (A)--V 0.14605 1.13474 22 (A)--V 0.17244 1.18141 23 (A)--V 0.26557 2.37698 24 (A)--V 0.33450 2.08769 25 (A)--V 0.44889 2.00494 26 (A)--V 0.58322 2.16018 27 (A)--V 0.60833 1.99197 28 (A)--V 0.61852 1.87138 29 (A)--V 0.63796 1.97542 30 (A)--V 0.68527 2.46841 31 (A)--V 0.70596 2.69236 32 (A)--V 0.72657 2.68031 33 (A)--V 0.74887 2.54791 34 (A)--V 0.80227 2.70239 35 (A)--V 0.83695 2.41261 36 (A)--V 0.87279 2.37900 37 (A)--V 0.88125 3.09758 38 (A)--V 0.90368 2.97799 39 (A)--V 0.90380 2.94335 40 (A)--V 0.92031 2.87653 41 (A)--V 0.96082 2.94187 42 (A)--V 1.01474 2.48237 43 (A)--V 1.07941 2.33369 44 (A)--V 1.26327 2.36450 45 (A)--V 1.33095 2.44752 46 (A)--V 1.37876 2.58819 47 (A)--V 1.41982 2.50349 48 (A)--V 1.44792 2.60326 49 (A)--V 1.73890 2.83780 50 (A)--V 1.78696 3.05618 51 (A)--V 1.80226 3.18000 52 (A)--V 1.82479 3.26532 53 (A)--V 1.84011 3.09985 54 (A)--V 1.99476 3.21964 55 (A)--V 2.11494 3.43136 56 (A)--V 2.18084 3.49035 57 (A)--V 2.23480 3.57562 58 (A)--V 2.35126 3.73216 59 (A)--V 2.36935 3.74198 60 (A)--V 2.47720 3.88141 61 (A)--V 2.50894 4.04475 62 (A)--V 2.59671 4.06984 63 (A)--V 2.61137 4.17519 64 (A)--V 2.67782 4.31491 65 (A)--V 2.95108 4.94977 66 (A)--V 2.97316 4.78414 67 (A)--V 3.77900 9.99028 68 (A)--V 3.82795 10.02416 69 (A)--V 3.88808 10.11770 70 (A)--V 4.25059 9.89520 Total kinetic energy from orbitals= 2.034488823416D+02 Exact polarizability: 35.766 -2.458 40.063 0.376 -0.093 15.683 Approx polarizability: 46.540 -4.065 63.797 -0.743 -0.187 21.676 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020560 -0.000056235 0.000041990 2 7 0.000026884 0.000031214 -0.000032983 3 7 0.000010209 -0.000008728 0.000005091 4 7 -0.000005584 0.000071705 -0.000051875 5 1 -0.000001508 0.000006319 0.000012604 6 1 -0.000003335 -0.000004402 0.000002320 7 1 -0.000003108 -0.000021667 -0.000014673 8 1 0.000003815 -0.000002768 0.000031457 9 1 -0.000006812 -0.000015438 0.000006069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071705 RMS 0.000026153 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000021( 1) -0.000056( 10) 0.000042( 19) 2 N 0.000027( 2) 0.000031( 11) -0.000033( 20) 3 N 0.000010( 3) -0.000009( 12) 0.000005( 21) 4 N -0.000006( 4) 0.000072( 13) -0.000052( 22) 5 H -0.000002( 5) 0.000006( 14) 0.000013( 23) 6 H -0.000003( 6) -0.000004( 15) 0.000002( 24) 7 H -0.000003( 7) -0.000022( 16) -0.000015( 25) 8 H 0.000004( 8) -0.000003( 17) 0.000031( 26) 9 H -0.000007( 9) -0.000015( 18) 0.000006( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000071705 RMS 0.000026153 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. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.5746949117 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 The nuclear repulsion energy is now 123.5746949117 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. Keep R1 integrals in memory in canonical form, NReq= 3801823. SCF Done: E(RB+HF-LYP) = -205.363409499 A.U. after 9 cycles Convg = 0.6640D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 70 NOA= 16 NOB= 16 NVA= 54 NVB= 54 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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. Store integrals in memory, NReq= 3519245. 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. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.86D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 30.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34433 -14.33760 -14.27947 -10.27601 -0.96497 Alpha occ. eigenvalues -- -0.86670 -0.83272 -0.59516 -0.53590 -0.51759 Alpha occ. eigenvalues -- -0.45389 -0.43507 -0.38281 -0.27006 -0.25512 Alpha occ. eigenvalues -- -0.22789 Alpha virt. eigenvalues -- 0.05702 0.06548 0.12142 0.12712 0.14332 Alpha virt. eigenvalues -- 0.17443 0.26579 0.33462 0.44912 0.58347 Alpha virt. eigenvalues -- 0.60890 0.61976 0.63649 0.68694 0.70396 Alpha virt. eigenvalues -- 0.72670 0.74904 0.80249 0.83689 0.87289 Alpha virt. eigenvalues -- 0.88267 0.90172 0.90230 0.92192 0.96331 Alpha virt. eigenvalues -- 1.01357 1.07958 1.26210 1.33178 1.37917 Alpha virt. eigenvalues -- 1.42031 1.44798 1.73922 1.78801 1.80172 Alpha virt. eigenvalues -- 1.82471 1.84002 1.99494 2.11518 2.18080 Alpha virt. eigenvalues -- 2.23468 2.35140 2.36936 2.47667 2.50980 Alpha virt. eigenvalues -- 2.59706 2.61123 2.67801 2.95134 2.97334 Alpha virt. eigenvalues -- 3.77931 3.82723 3.88880 4.25081 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.291479 0.317044 0.663797 0.323264 -0.016318 -0.021449 2 N 0.317044 7.042632 -0.098979 -0.115637 0.289299 0.311367 3 N 0.663797 -0.098979 6.859901 -0.089342 0.004353 -0.002308 4 N 0.323264 -0.115637 -0.089342 6.999151 0.004500 0.005636 5 H -0.016318 0.289299 0.004353 0.004500 0.419496 -0.024943 6 H -0.021449 0.311367 -0.002308 0.005636 -0.024943 0.399809 7 H -0.050381 -0.018367 0.282170 0.009886 0.000285 0.006396 8 H -0.026898 0.003351 0.002979 0.300716 -0.002234 -0.000137 9 H -0.014899 0.007316 0.006253 0.297579 -0.000349 -0.000267 7 8 9 1 C -0.050381 -0.026898 -0.014899 2 N -0.018367 0.003351 0.007316 3 N 0.282170 0.002979 0.006253 4 N 0.009886 0.300716 0.297579 5 H 0.000285 -0.002234 -0.000349 6 H 0.006396 -0.000137 -0.000267 7 H 0.501992 -0.000333 -0.000571 8 H -0.000333 0.429053 -0.024430 9 H -0.000571 -0.024430 0.399785 Mulliken atomic charges: 1 1 C 0.534359 2 N -0.738026 3 N -0.628826 4 N -0.735752 5 H 0.325911 6 H 0.325896 7 H 0.268922 8 H 0.317932 9 H 0.329584 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.534359 2 N -0.086220 3 N -0.359903 4 N -0.088236 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.082179 2 N -0.631254 3 N -0.709435 4 N -0.631079 5 H 0.190413 6 H 0.185775 7 H 0.134991 8 H 0.182729 9 H 0.195680 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.082179 2 N -0.255066 3 N -0.574444 4 N -0.252670 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 260.4376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1972 Y= -2.4208 Z= -0.0641 Tot= 2.7015 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.4955 YY= -25.8963 ZZ= -26.1791 XY= -1.3271 XZ= 3.2681 YZ= 0.2881 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6948 YY= -2.7060 ZZ= -2.9888 XY= -1.3271 XZ= 3.2681 YZ= 0.2881 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.7486 YYY= -13.9602 ZZZ= 0.0161 XYY= -3.5594 XXY= 1.7858 XXZ= 1.4572 XZZ= -0.0335 YZZ= -1.2023 YYZ= -1.8334 XYZ= -3.8566 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -113.4333 YYYY= -149.3103 ZZZZ= -26.5402 XXXY= 2.6578 XXXZ= 7.7491 YYYX= -7.6255 YYYZ= 2.5945 ZZZX= 3.1484 ZZZY= 0.2659 XXYY= -42.2808 XXZZ= -31.1684 YYZZ= -29.9741 XXYZ= -1.3334 YYXZ= 5.7889 ZZXY= -0.6812 N-N= 1.235746949117D+02 E-N=-7.258701636650D+02 KE= 2.034473324523D+02 Exact polarizability: 35.644 -2.356 40.081 0.386 -0.124 15.693 Approx polarizability: 46.314 -3.874 63.874 -0.721 -0.265 21.686 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002632167 0.000122447 -0.000106908 2 7 0.001161813 0.000703620 -0.000238605 3 7 0.000728347 -0.000343462 -0.000008681 4 7 0.001708727 -0.000546361 -0.000404305 5 1 -0.000294478 -0.000033227 0.000040816 6 1 -0.000242700 -0.000155391 0.000219731 7 1 0.000242272 0.000055094 0.000091283 8 1 -0.000321029 0.000080685 0.000170858 9 1 -0.000350784 0.000116596 0.000235811 ------------------------------------------------------------------- Cartesian Forces: Max 0.002632167 RMS 0.000707334 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. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.5746949117 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 The nuclear repulsion energy is now 123.5746949117 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. Keep R1 integrals in memory in canonical form, NReq= 3801823. SCF Done: E(RB+HF-LYP) = -205.361884407 A.U. after 9 cycles Convg = 0.6134D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 70 NOA= 16 NOB= 16 NVA= 54 NVB= 54 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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. Store integrals in memory, NReq= 3519245. 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.62D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 30.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34884 -14.33280 -14.28064 -10.27656 -0.96543 Alpha occ. eigenvalues -- -0.86671 -0.83355 -0.59532 -0.53442 -0.52154 Alpha occ. eigenvalues -- -0.45209 -0.43552 -0.38328 -0.26990 -0.25555 Alpha occ. eigenvalues -- -0.22808 Alpha virt. eigenvalues -- 0.05450 0.06493 0.11835 0.12665 0.14788 Alpha virt. eigenvalues -- 0.17161 0.26529 0.33441 0.44864 0.58295 Alpha virt. eigenvalues -- 0.60765 0.61726 0.63948 0.68343 0.70812 Alpha virt. eigenvalues -- 0.72644 0.74861 0.80206 0.83690 0.87274 Alpha virt. eigenvalues -- 0.87926 0.90503 0.90601 0.91913 0.95838 Alpha virt. eigenvalues -- 1.01600 1.07927 1.26438 1.33015 1.37830 Alpha virt. eigenvalues -- 1.41932 1.44789 1.73856 1.78581 1.80283 Alpha virt. eigenvalues -- 1.82486 1.84021 1.99455 2.11469 2.18085 Alpha virt. eigenvalues -- 2.23490 2.35109 2.36934 2.47773 2.50807 Alpha virt. eigenvalues -- 2.59636 2.61151 2.67764 2.95082 2.97297 Alpha virt. eigenvalues -- 3.77846 3.82883 3.88735 4.25037 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.297616 0.308025 0.662801 0.329287 -0.015497 -0.021582 2 N 0.308025 7.060620 -0.099559 -0.116160 0.288341 0.308009 3 N 0.662801 -0.099559 6.859706 -0.088521 0.004325 -0.002086 4 N 0.329287 -0.116160 -0.088521 6.982374 0.004842 0.005824 5 H -0.015497 0.288341 0.004325 0.004842 0.419735 -0.025584 6 H -0.021582 0.308009 -0.002086 0.005824 -0.025584 0.415544 7 H -0.050927 -0.019692 0.275806 0.010191 0.000308 0.006952 8 H -0.026884 0.002843 0.002985 0.302452 -0.002160 -0.000138 9 H -0.014925 0.007105 0.005200 0.300662 -0.000330 -0.000270 7 8 9 1 C -0.050927 -0.026884 -0.014925 2 N -0.019692 0.002843 0.007105 3 N 0.275806 0.002985 0.005200 4 N 0.010191 0.302452 0.300662 5 H 0.000308 -0.002160 -0.000330 6 H 0.006952 -0.000138 -0.000270 7 H 0.521772 -0.000336 -0.000554 8 H -0.000336 0.422215 -0.023642 9 H -0.000554 -0.023642 0.386196 Mulliken atomic charges: 1 1 C 0.532088 2 N -0.739532 3 N -0.620657 4 N -0.730951 5 H 0.326019 6 H 0.313331 7 H 0.256479 8 H 0.322665 9 H 0.340558 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.532088 2 N -0.100182 3 N -0.364178 4 N -0.067729 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.083353 2 N -0.627608 3 N -0.699513 4 N -0.635217 5 H 0.188291 6 H 0.172667 7 H 0.119925 8 H 0.190617 9 H 0.207486 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.083353 2 N -0.266650 3 N -0.579588 4 N -0.237114 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 260.4847 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8536 Y= -2.4444 Z= -0.0605 Tot= 2.5899 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.5068 YY= -25.9540 ZZ= -26.1735 XY= -1.3223 XZ= 3.2683 YZ= 0.2887 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.7046 YY= -2.7426 ZZ= -2.9620 XY= -1.3223 XZ= 3.2683 YZ= 0.2887 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2283 YYY= -14.0956 ZZZ= 0.0247 XYY= -3.0835 XXY= 1.7408 XXZ= 1.4714 XZZ= 0.1218 YZZ= -1.2239 YYZ= -1.8120 XYZ= -3.8751 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -113.3852 YYYY= -149.6458 ZZZZ= -26.5260 XXXY= 2.5143 XXXZ= 7.7235 YYYX= -7.4447 YYYZ= 2.5860 ZZZX= 3.1555 ZZZY= 0.2598 XXYY= -42.5004 XXZZ= -31.1446 YYZZ= -29.9942 XXYZ= -1.3256 YYXZ= 5.8108 ZZXY= -0.7131 N-N= 1.235746949117D+02 E-N=-7.258605082957D+02 KE= 2.034504646227D+02 Exact polarizability: 35.900 -2.560 40.051 0.367 -0.062 15.673 Approx polarizability: 46.789 -4.259 63.732 -0.765 -0.110 21.667 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002731167 -0.000176225 0.000009398 2 7 -0.001227115 -0.000711694 0.000320295 3 7 -0.000709824 0.000324973 0.000003516 4 7 -0.001792303 0.000644014 0.000511072 5 1 0.000284698 0.000043161 -0.000066834 6 1 0.000225739 0.000161408 -0.000229577 7 1 -0.000233247 -0.000077081 -0.000070811 8 1 0.000319980 -0.000093981 -0.000228558 9 1 0.000400905 -0.000114576 -0.000248501 ------------------------------------------------------------------- Cartesian Forces: Max 0.002731167 RMS 0.000739985 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. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.5746949117 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 The nuclear repulsion energy is now 123.5746949117 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. Keep R1 integrals in memory in canonical form, NReq= 3801823. SCF Done: E(RB+HF-LYP) = -205.364462983 A.U. after 9 cycles Convg = 0.9055D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 70 NOA= 16 NOB= 16 NVA= 54 NVB= 54 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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. Store integrals in memory, NReq= 3519245. 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. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.09D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 30.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34524 -14.33479 -14.28143 -10.27704 -0.96496 Alpha occ. eigenvalues -- -0.86585 -0.83403 -0.59483 -0.53510 -0.51816 Alpha occ. eigenvalues -- -0.45302 -0.43561 -0.38300 -0.26916 -0.25705 Alpha occ. eigenvalues -- -0.22881 Alpha virt. eigenvalues -- 0.05622 0.06627 0.12121 0.12844 0.14525 Alpha virt. eigenvalues -- 0.17207 0.26590 0.33439 0.44810 0.58293 Alpha virt. eigenvalues -- 0.60703 0.61923 0.63738 0.68675 0.70654 Alpha virt. eigenvalues -- 0.72480 0.74978 0.80074 0.83802 0.87314 Alpha virt. eigenvalues -- 0.88248 0.90351 0.90492 0.92094 0.95942 Alpha virt. eigenvalues -- 1.01319 1.08101 1.26327 1.33143 1.37834 Alpha virt. eigenvalues -- 1.41890 1.44773 1.73779 1.78749 1.80227 Alpha virt. eigenvalues -- 1.82400 1.83996 1.99468 2.11507 2.18160 Alpha virt. eigenvalues -- 2.23512 2.35123 2.36927 2.47727 2.50933 Alpha virt. eigenvalues -- 2.59642 2.61123 2.67657 2.95062 2.97275 Alpha virt. eigenvalues -- 3.77974 3.82877 3.88641 4.25024 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286770 0.318600 0.661994 0.329496 -0.015524 -0.021969 2 N 0.318600 7.040330 -0.100329 -0.114498 0.290741 0.309968 3 N 0.661994 -0.100329 6.872422 -0.088870 0.004345 -0.002423 4 N 0.329496 -0.114498 -0.088870 6.982797 0.004160 0.005710 5 H -0.015524 0.290741 0.004345 0.004160 0.411675 -0.025077 6 H -0.021969 0.309968 -0.002423 0.005710 -0.025077 0.408524 7 H -0.051728 -0.018870 0.278318 0.010052 0.000287 0.006686 8 H -0.026247 0.002736 0.002991 0.302942 -0.002050 -0.000129 9 H -0.015322 0.007246 0.005553 0.298823 -0.000328 -0.000270 7 8 9 1 C -0.051728 -0.026247 -0.015322 2 N -0.018870 0.002736 0.007246 3 N 0.278318 0.002991 0.005553 4 N 0.010052 0.302942 0.298823 5 H 0.000287 -0.002050 -0.000328 6 H 0.006686 -0.000129 -0.000270 7 H 0.517354 -0.000332 -0.000576 8 H -0.000332 0.418716 -0.023997 9 H -0.000576 -0.023997 0.397198 Mulliken atomic charges: 1 1 C 0.533930 2 N -0.735923 3 N -0.634001 4 N -0.730612 5 H 0.331771 6 H 0.318980 7 H 0.258809 8 H 0.325369 9 H 0.331675 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.533930 2 N -0.085171 3 N -0.375192 4 N -0.073567 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.090104 2 N -0.630959 3 N -0.715063 4 N -0.633476 5 H 0.196764 6 H 0.179111 7 H 0.122091 8 H 0.192676 9 H 0.198753 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.090104 2 N -0.255084 3 N -0.592972 4 N -0.242048 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 260.4676 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0140 Y= -2.6246 Z= -0.0618 Tot= 2.8143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.4804 YY= -25.9672 ZZ= -26.1638 XY= -1.2931 XZ= 3.2800 YZ= 0.2912 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.7234 YY= -2.7634 ZZ= -2.9600 XY= -1.2931 XZ= 3.2800 YZ= 0.2912 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9659 YYY= -14.7514 ZZZ= 0.0216 XYY= -3.2887 XXY= 1.5045 XXZ= 1.4773 XZZ= 0.0543 YZZ= -1.3265 YYZ= -1.8346 XYZ= -3.8890 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -113.4046 YYYY= -149.7948 ZZZZ= -26.5006 XXXY= 2.5913 XXXZ= 7.7627 YYYX= -7.3177 YYYZ= 2.6273 ZZZX= 3.1742 ZZZY= 0.2658 XXYY= -42.3062 XXZZ= -31.1127 YYZZ= -29.9789 XXYZ= -1.3452 YYXZ= 5.8439 ZZXY= -0.6840 N-N= 1.235746949117D+02 E-N=-7.258662473381D+02 KE= 2.034468996230D+02 Exact polarizability: 35.870 -2.442 39.956 0.345 -0.107 15.640 Approx polarizability: 46.734 -4.015 63.483 -0.795 -0.215 21.622 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013606 -0.003042306 -0.000094568 2 7 0.000772611 0.001508655 -0.000576905 3 7 0.000068269 0.002254952 0.000064189 4 7 -0.000646229 0.001018518 0.000564292 5 1 -0.000009146 -0.000361775 0.000388144 6 1 -0.000057246 -0.000249658 0.000114715 7 1 -0.000185776 -0.000500829 -0.000025783 8 1 0.000033577 -0.000383602 -0.000402613 9 1 0.000037545 -0.000243954 -0.000031470 ------------------------------------------------------------------- Cartesian Forces: Max 0.003042306 RMS 0.000868294 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. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.5746949117 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 The nuclear repulsion energy is now 123.5746949117 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. Keep R1 integrals in memory in canonical form, NReq= 3801823. SCF Done: E(RB+HF-LYP) = -205.360846268 A.U. after 9 cycles Convg = 0.9100D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 70 NOA= 16 NOB= 16 NVA= 54 NVB= 54 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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. Store integrals in memory, NReq= 3519245. 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. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.74D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 30.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34792 -14.33559 -14.27869 -10.27553 -0.96538 Alpha occ. eigenvalues -- -0.86753 -0.83231 -0.59560 -0.53517 -0.52094 Alpha occ. eigenvalues -- -0.45309 -0.43495 -0.38306 -0.27083 -0.25350 Alpha occ. eigenvalues -- -0.22728 Alpha virt. eigenvalues -- 0.05562 0.06414 0.11901 0.12429 0.14708 Alpha virt. eigenvalues -- 0.17313 0.26524 0.33461 0.44966 0.58350 Alpha virt. eigenvalues -- 0.60951 0.61775 0.63864 0.68378 0.70539 Alpha virt. eigenvalues -- 0.72833 0.74796 0.80373 0.83592 0.87248 Alpha virt. eigenvalues -- 0.87991 0.90258 0.90378 0.91975 0.96242 Alpha virt. eigenvalues -- 1.01633 1.07782 1.26326 1.33047 1.37916 Alpha virt. eigenvalues -- 1.42069 1.44815 1.73997 1.78639 1.80225 Alpha virt. eigenvalues -- 1.82558 1.84026 1.99481 2.11481 2.18006 Alpha virt. eigenvalues -- 2.23446 2.35122 2.36948 2.47712 2.50854 Alpha virt. eigenvalues -- 2.59698 2.61152 2.67907 2.95155 2.97355 Alpha virt. eigenvalues -- 3.77822 3.82711 3.88974 4.25094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.302457 0.306488 0.664403 0.323164 -0.016299 -0.021065 2 N 0.306488 7.062924 -0.098189 -0.117345 0.286740 0.309550 3 N 0.664403 -0.098189 6.847268 -0.088978 0.004331 -0.001978 4 N 0.323164 -0.117345 -0.088978 6.998593 0.005201 0.005749 5 H -0.016299 0.286740 0.004331 0.005201 0.427791 -0.025448 6 H -0.021065 0.309550 -0.001978 0.005749 -0.025448 0.406629 7 H -0.049608 -0.019159 0.279794 0.010020 0.000307 0.006648 8 H -0.027548 0.003460 0.002974 0.300185 -0.002353 -0.000146 9 H -0.014511 0.007174 0.005869 0.299535 -0.000350 -0.000266 7 8 9 1 C -0.049608 -0.027548 -0.014511 2 N -0.019159 0.003460 0.007174 3 N 0.279794 0.002974 0.005869 4 N 0.010020 0.300185 0.299535 5 H 0.000307 -0.002353 -0.000350 6 H 0.006648 -0.000146 -0.000266 7 H 0.506249 -0.000336 -0.000548 8 H -0.000336 0.432660 -0.024082 9 H -0.000548 -0.024082 0.388663 Mulliken atomic charges: 1 1 C 0.532519 2 N -0.741644 3 N -0.615494 4 N -0.736125 5 H 0.320080 6 H 0.320328 7 H 0.266633 8 H 0.315187 9 H 0.338516 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.532519 2 N -0.101236 3 N -0.348861 4 N -0.082422 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.075383 2 N -0.627808 3 N -0.693843 4 N -0.632860 5 H 0.181773 6 H 0.179415 7 H 0.132901 8 H 0.180585 9 H 0.204455 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.075383 2 N -0.266620 3 N -0.560942 4 N -0.247820 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 260.4542 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0376 Y= -2.2397 Z= -0.0627 Tot= 2.4692 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.5200 YY= -25.8843 ZZ= -26.1889 XY= -1.3564 XZ= 3.2563 YZ= 0.2853 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6777 YY= -2.6866 ZZ= -2.9912 XY= -1.3564 XZ= 3.2563 YZ= 0.2853 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0144 YYY= -13.3004 ZZZ= 0.0194 XYY= -3.3546 XXY= 2.0242 XXZ= 1.4512 XZZ= 0.0336 YZZ= -1.0988 YYZ= -1.8102 XYZ= -3.8422 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -113.3958 YYYY= -149.1706 ZZZZ= -26.5662 XXXY= 2.5821 XXXZ= 7.7100 YYYX= -7.7548 YYYZ= 2.5513 ZZZX= 3.1294 ZZZY= 0.2594 XXYY= -42.4742 XXZZ= -31.1997 YYZZ= -29.9908 XXYZ= -1.3139 YYXZ= 5.7549 ZZXY= -0.7103 N-N= 1.235746949117D+02 E-N=-7.258644975474D+02 KE= 2.034508678069D+02 Exact polarizability: 35.666 -2.472 40.177 0.407 -0.077 15.727 Approx polarizability: 46.354 -4.110 64.125 -0.691 -0.158 21.732 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112952 0.002967768 -0.000001870 2 7 -0.000848844 -0.001495110 0.000665773 3 7 -0.000064837 -0.002237726 -0.000070615 4 7 0.000559956 -0.000912282 -0.000462461 5 1 0.000002639 0.000345493 -0.000426217 6 1 0.000065470 0.000249537 -0.000121469 7 1 0.000212858 0.000484480 0.000048062 8 1 -0.000036952 0.000358766 0.000350999 9 1 -0.000003242 0.000239073 0.000017800 ------------------------------------------------------------------- Cartesian Forces: Max 0.002967768 RMS 0.000851388 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. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.5746949117 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 The nuclear repulsion energy is now 123.5746949117 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. Keep R1 integrals in memory in canonical form, NReq= 3801823. SCF Done: E(RB+HF-LYP) = -205.362657375 A.U. after 9 cycles Convg = 0.2566D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 70 NOA= 16 NOB= 16 NVA= 54 NVB= 54 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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. Store integrals in memory, NReq= 3519245. 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. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.40D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 30.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34642 -14.33536 -14.28003 -10.27628 -0.96514 Alpha occ. eigenvalues -- -0.86668 -0.83317 -0.59522 -0.53527 -0.51925 Alpha occ. eigenvalues -- -0.45314 -0.43530 -0.38308 -0.26991 -0.25523 Alpha occ. eigenvalues -- -0.22812 Alpha virt. eigenvalues -- 0.05633 0.06499 0.11996 0.12713 0.14572 Alpha virt. eigenvalues -- 0.17229 0.26557 0.33470 0.44884 0.58319 Alpha virt. eigenvalues -- 0.60829 0.61857 0.63794 0.68497 0.70612 Alpha virt. eigenvalues -- 0.72675 0.74894 0.80212 0.83693 0.87288 Alpha virt. eigenvalues -- 0.88165 0.90307 0.90403 0.92056 0.96080 Alpha virt. eigenvalues -- 1.01464 1.07929 1.26318 1.33102 1.37877 Alpha virt. eigenvalues -- 1.41985 1.44789 1.73888 1.78699 1.80227 Alpha virt. eigenvalues -- 1.82480 1.84012 1.99475 2.11494 2.18079 Alpha virt. eigenvalues -- 2.23485 2.35122 2.36939 2.47726 2.50891 Alpha virt. eigenvalues -- 2.59671 2.61136 2.67782 2.95108 2.97315 Alpha virt. eigenvalues -- 3.77900 3.82794 3.88808 4.25059 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.294250 0.312198 0.663330 0.326920 -0.016043 -0.021672 2 N 0.312198 7.055635 -0.099397 -0.115905 0.289780 0.309850 3 N 0.663330 -0.099397 6.859993 -0.088855 0.004255 -0.002126 4 N 0.326920 -0.115905 -0.088855 6.986416 0.004716 0.005710 5 H -0.016043 0.289780 0.004255 0.004716 0.415052 -0.024915 6 H -0.021672 0.309850 -0.002126 0.005710 -0.024915 0.406532 7 H -0.050713 -0.018957 0.279373 0.010012 0.000296 0.006653 8 H -0.026950 0.003044 0.003075 0.300543 -0.002211 -0.000145 9 H -0.014680 0.007232 0.005625 0.299075 -0.000332 -0.000268 7 8 9 1 C -0.050713 -0.026950 -0.014680 2 N -0.018957 0.003044 0.007232 3 N 0.279373 0.003075 0.005625 4 N 0.010012 0.300543 0.299075 5 H 0.000296 -0.002211 -0.000332 6 H 0.006653 -0.000145 -0.000268 7 H 0.511075 -0.000337 -0.000563 8 H -0.000337 0.430916 -0.024364 9 H -0.000563 -0.024364 0.393624 Mulliken atomic charges: 1 1 C 0.533361 2 N -0.743480 3 N -0.625273 4 N -0.728632 5 H 0.329403 6 H 0.320382 7 H 0.263159 8 H 0.316428 9 H 0.334651 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.533361 2 N -0.093694 3 N -0.362114 4 N -0.077553 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.083066 2 N -0.633947 3 N -0.705288 4 N -0.628353 5 H 0.192727 6 H 0.180008 7 H 0.128063 8 H 0.182641 9 H 0.201084 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.083066 2 N -0.261212 3 N -0.577225 4 N -0.244629 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 260.4596 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0276 Y= -2.4318 Z= -0.1376 Tot= 2.6436 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.5009 YY= -25.9219 ZZ= -26.1777 XY= -1.3158 XZ= 3.2614 YZ= 0.3023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6993 YY= -2.7217 ZZ= -2.9775 XY= -1.3158 XZ= 3.2614 YZ= 0.3023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0091 YYY= -14.0469 ZZZ= -0.0727 XYY= -3.3577 XXY= 1.7815 XXZ= 1.3725 XZZ= 0.0408 YZZ= -1.2116 YYZ= -1.9346 XYZ= -3.8614 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -113.3922 YYYY= -149.4186 ZZZZ= -26.5368 XXXY= 2.6070 XXXZ= 7.6941 YYYX= -7.4761 YYYZ= 2.6181 ZZZX= 3.1406 ZZZY= 0.2882 XXYY= -42.4072 XXZZ= -31.1630 YYZZ= -29.9838 XXYZ= -1.2715 YYXZ= 5.8069 ZZXY= -0.6833 N-N= 1.235746949117D+02 E-N=-7.258655598527D+02 KE= 2.034488151740D+02 Exact polarizability: 35.775 -2.489 40.050 0.386 -0.136 15.688 Approx polarizability: 46.554 -4.123 63.770 -0.736 -0.255 21.682 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088929 -0.000036290 -0.000499769 2 7 -0.000011810 -0.000287403 0.000914270 3 7 -0.000004758 -0.000002211 0.001023824 4 7 -0.000135774 0.000379775 0.000925373 5 1 -0.000091842 0.000112205 -0.000446210 6 1 0.000051309 0.000036845 -0.000536143 7 1 0.000062617 -0.000012930 -0.000455930 8 1 -0.000036150 -0.000160733 -0.000392929 9 1 0.000077480 -0.000029258 -0.000532486 ------------------------------------------------------------------- Cartesian Forces: Max 0.001023824 RMS 0.000405532 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. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.5746949117 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 The nuclear repulsion energy is now 123.5746949117 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. Keep R1 integrals in memory in canonical form, NReq= 3801823. SCF Done: E(RB+HF-LYP) = -205.362564809 A.U. after 9 cycles Convg = 0.2472D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 70 NOA= 16 NOB= 16 NVA= 54 NVB= 54 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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. Store integrals in memory, NReq= 3519245. 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.48D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 30.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34673 -14.33502 -14.28007 -10.27629 -0.96517 Alpha occ. eigenvalues -- -0.86669 -0.83317 -0.59519 -0.53496 -0.51983 Alpha occ. eigenvalues -- -0.45294 -0.43533 -0.38296 -0.26997 -0.25543 Alpha occ. eigenvalues -- -0.22796 Alpha virt. eigenvalues -- 0.05567 0.06550 0.12018 0.12600 0.14637 Alpha virt. eigenvalues -- 0.17263 0.26558 0.33430 0.44893 0.58318 Alpha virt. eigenvalues -- 0.60836 0.61850 0.63799 0.68557 0.70579 Alpha virt. eigenvalues -- 0.72637 0.74883 0.80244 0.83697 0.87268 Alpha virt. eigenvalues -- 0.88084 0.90338 0.90449 0.92007 0.96084 Alpha virt. eigenvalues -- 1.01485 1.07954 1.26336 1.33088 1.37875 Alpha virt. eigenvalues -- 1.41979 1.44795 1.73891 1.78692 1.80225 Alpha virt. eigenvalues -- 1.82478 1.84010 1.99476 2.11494 2.18089 Alpha virt. eigenvalues -- 2.23475 2.35130 2.36930 2.47714 2.50897 Alpha virt. eigenvalues -- 2.59671 2.61137 2.67782 2.95108 2.97315 Alpha virt. eigenvalues -- 3.77899 3.82795 3.88806 4.25059 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.294722 0.312938 0.663222 0.325711 -0.015766 -0.021370 2 N 0.312938 7.047471 -0.099136 -0.115888 0.287836 0.309686 3 N 0.663222 -0.099136 6.859526 -0.088981 0.004425 -0.002273 4 N 0.325711 -0.115888 -0.088981 6.994945 0.004618 0.005748 5 H -0.015766 0.287836 0.004425 0.004618 0.424228 -0.025617 6 H -0.021370 0.309686 -0.002273 0.005748 -0.025617 0.408626 7 H -0.050607 -0.019080 0.278781 0.010062 0.000297 0.006680 8 H -0.026823 0.003137 0.002891 0.302625 -0.002182 -0.000131 9 H -0.015146 0.007188 0.005802 0.299306 -0.000346 -0.000269 7 8 9 1 C -0.050607 -0.026823 -0.015146 2 N -0.019080 0.003137 0.007188 3 N 0.278781 0.002891 0.005802 4 N 0.010062 0.302625 0.299306 5 H 0.000297 -0.002182 -0.000346 6 H 0.006680 -0.000131 -0.000269 7 H 0.512457 -0.000332 -0.000562 8 H -0.000332 0.420378 -0.023714 9 H -0.000562 -0.023714 0.392187 Mulliken atomic charges: 1 1 C 0.533119 2 N -0.734152 3 N -0.624258 4 N -0.738146 5 H 0.322507 6 H 0.318919 7 H 0.262303 8 H 0.324152 9 H 0.335555 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.533119 2 N -0.092725 3 N -0.361955 4 N -0.078440 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.082632 2 N -0.625039 3 N -0.703729 4 N -0.638120 5 H 0.185958 6 H 0.178513 7 H 0.126951 8 H 0.190690 9 H 0.202145 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.082632 2 N -0.260568 3 N -0.576779 4 N -0.245285 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 260.4610 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0240 Y= -2.4327 Z= 0.0131 Tot= 2.6395 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.4992 YY= -25.9284 ZZ= -26.1749 XY= -1.3338 XZ= 3.2753 YZ= 0.2744 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.7016 YY= -2.7276 ZZ= -2.9741 XY= -1.3338 XZ= 3.2753 YZ= 0.2744 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9707 YYY= -14.0067 ZZZ= 0.1135 XYY= -3.2863 XXY= 1.7472 XXZ= 1.5560 XZZ= 0.0472 YZZ= -1.2141 YYZ= -1.7108 XYZ= -3.8701 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -113.4054 YYYY= -149.5366 ZZZZ= -26.5296 XXXY= 2.5656 XXXZ= 7.7795 YYYX= -7.5965 YYYZ= 2.5620 ZZZX= 3.1635 ZZZY= 0.2374 XXYY= -42.3705 XXZZ= -31.1491 YYZZ= -29.9846 XXYZ= -1.3876 YYXZ= 5.7929 ZZXY= -0.7112 N-N= 1.235746949117D+02 E-N=-7.258652972039D+02 KE= 2.034489330925D+02 Exact polarizability: 35.757 -2.427 40.079 0.366 -0.049 15.679 Approx polarizability: 46.528 -4.006 63.827 -0.750 -0.119 21.670 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010278 -0.000013080 0.000404059 2 7 -0.000065428 0.000293127 -0.000829965 3 7 0.000002095 -0.000021926 -0.001033182 4 7 0.000053349 -0.000270241 -0.000822366 5 1 0.000083545 -0.000102069 0.000414047 6 1 -0.000040986 -0.000038680 0.000528670 7 1 -0.000025508 -0.000015185 0.000479836 8 1 0.000029614 0.000151096 0.000340212 9 1 -0.000046960 0.000016958 0.000518690 ------------------------------------------------------------------- Cartesian Forces: Max 0.001033182 RMS 0.000378902 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 3.9684883279D-04 Isotropic polarizability= 30.51 Bohr**3. 1 2 3 1 0.357682D+02 2 -0.245791D+01 0.400646D+02 3 0.375896D+00 -0.923225D-01 0.156829D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 4.0242029406D-05 Max difference between off-diagonal polar derivs: MXY= 3 2 M= 5 D= 6.9845202935D-04 Max difference in off-diagonal hyperpolarizabilities= 1.3331207446D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.677067D+02 K= 2 block: 1 2 1 0.539328D+02 2 0.794559D+01 -0.585673D+02 K= 3 block: 1 2 3 1 0.492158D+01 2 -0.164174D+02 -0.776509D+01 3 0.515721D+01 -0.228937D+02 0.241917D+01 Full mass-weighted force constant matrix: Low frequencies --- -11.2097 -0.0004 0.0006 0.0007 11.2902 15.8806 Low frequencies --- 364.7228 407.7169 477.5598 Diagonal vibrational polarizability: 15.4088971 25.9663530 17.4882891 Diagonal vibrational hyperpolarizability: 14.7180486 -43.0304988 -11.0844876 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 -- 364.7217 407.7157 477.5592 Red. masses -- 1.0537 1.1021 2.5716 Frc consts -- 0.0826 0.1079 0.3455 IR Inten -- 37.9828 16.5866 0.0576 Raman Activ -- 1.6429 2.0304 1.1814 Depolar (P) -- 0.7242 0.7166 0.7480 Depolar (U) -- 0.8400 0.8349 0.8559 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.02 -0.01 -0.04 0.14 0.00 2 7 -0.03 0.03 0.03 0.03 -0.02 0.04 0.18 -0.07 -0.01 3 7 0.01 0.00 0.00 -0.03 0.01 -0.05 -0.01 0.15 0.01 4 7 0.01 0.01 -0.04 0.00 0.03 0.02 -0.16 -0.14 0.00 5 1 0.26 -0.26 0.52 -0.12 0.13 -0.24 0.52 0.00 0.00 6 1 0.04 -0.07 -0.64 0.03 0.06 0.21 0.04 -0.45 0.00 7 1 0.00 0.01 0.17 -0.04 -0.04 -0.01 -0.01 0.17 0.04 8 1 -0.04 -0.16 -0.22 -0.22 -0.46 -0.52 -0.40 -0.06 0.15 9 1 -0.01 -0.01 0.26 0.09 -0.14 0.54 0.11 -0.38 -0.16 4 5 6 A A A Frequencies -- 543.2706 597.8947 686.9162 Red. masses -- 3.2017 1.5289 1.2921 Frc consts -- 0.5568 0.3220 0.3592 IR Inten -- 14.4581 204.0318 169.5861 Raman Activ -- 1.4069 2.3242 3.9946 Depolar (P) -- 0.5677 0.7498 0.6095 Depolar (U) -- 0.7242 0.8570 0.7574 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.04 -0.07 0.03 0.01 0.20 0.00 0.02 -0.10 2 7 0.06 0.19 -0.01 -0.02 -0.01 0.02 -0.02 -0.05 0.09 3 7 -0.26 -0.02 0.04 -0.03 0.00 -0.06 0.01 0.00 -0.01 4 7 0.10 -0.17 0.00 -0.01 -0.01 -0.01 0.03 -0.02 -0.02 5 1 -0.12 0.01 0.20 0.13 0.31 -0.42 -0.01 0.29 -0.42 6 1 0.11 0.33 0.02 0.12 0.19 -0.53 0.10 0.14 -0.35 7 1 -0.38 -0.47 0.10 -0.06 -0.10 -0.09 -0.02 0.04 0.51 8 1 -0.14 -0.03 0.22 0.21 -0.12 -0.20 -0.20 0.24 0.37 9 1 0.29 -0.33 -0.07 0.13 -0.10 -0.42 -0.08 0.06 0.26 7 8 9 A A A Frequencies -- 794.3446 838.6661 945.1401 Red. masses -- 2.2268 1.2869 3.8953 Frc consts -- 0.8278 0.5333 2.0501 IR Inten -- 285.4784 55.5628 7.5394 Raman Activ -- 2.3739 9.4337 10.4086 Depolar (P) -- 0.5047 0.4049 0.1272 Depolar (U) -- 0.6708 0.5764 0.2258 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.24 -0.01 0.01 0.05 0.01 -0.11 -0.01 2 7 0.01 0.05 -0.11 0.00 0.00 0.04 0.23 0.18 0.01 3 7 0.00 -0.01 -0.13 -0.02 0.01 0.05 0.05 -0.21 0.00 4 7 0.04 -0.05 -0.09 0.04 -0.04 -0.11 -0.27 0.08 0.00 5 1 0.10 -0.03 0.07 0.07 0.09 -0.08 0.19 0.23 -0.07 6 1 -0.12 -0.15 0.37 0.02 0.01 -0.11 0.32 0.36 -0.09 7 1 -0.05 -0.03 0.58 0.04 0.04 -0.80 0.04 -0.27 -0.01 8 1 -0.02 0.17 0.22 -0.12 0.16 0.21 -0.17 0.11 0.01 9 1 -0.20 0.13 0.48 -0.15 0.09 0.44 -0.49 0.27 0.09 10 11 12 A A A Frequencies -- 1116.0782 1153.9013 1210.6307 Red. masses -- 1.4666 1.2479 1.5173 Frc consts -- 1.0764 0.9790 1.3102 IR Inten -- 19.4063 63.0769 28.7458 Raman Activ -- 2.0045 7.3998 6.4308 Depolar (P) -- 0.7357 0.6390 0.3695 Depolar (U) -- 0.8477 0.7798 0.5396 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 -0.07 0.07 0.02 -0.01 0.03 0.00 -0.02 2 7 0.00 0.10 0.04 -0.07 0.00 0.01 0.04 -0.06 0.00 3 7 -0.02 -0.02 0.01 0.07 0.02 0.01 0.00 0.15 0.00 4 7 0.06 -0.07 0.04 -0.03 0.03 -0.01 -0.05 -0.10 0.02 5 1 0.48 0.36 -0.19 0.18 0.09 -0.05 -0.29 -0.17 0.04 6 1 -0.19 -0.39 0.07 -0.21 -0.35 0.04 0.15 0.25 -0.07 7 1 0.01 0.09 0.02 -0.18 -0.85 -0.04 -0.12 -0.25 0.04 8 1 0.47 -0.17 -0.19 -0.11 0.05 0.03 0.51 -0.08 -0.11 9 1 -0.19 0.18 0.02 -0.01 0.01 0.02 -0.51 0.35 0.12 13 14 15 A A A Frequencies -- 1470.5521 1656.9302 1672.9883 Red. masses -- 2.6835 1.2537 1.1804 Frc consts -- 3.4191 2.0280 1.9465 IR Inten -- 120.2821 42.2412 124.1911 Raman Activ -- 1.6150 6.9592 4.3193 Depolar (P) -- 0.4589 0.7454 0.7330 Depolar (U) -- 0.6291 0.8542 0.8459 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.07 0.00 0.00 0.09 -0.01 0.05 -0.02 -0.03 2 7 -0.08 -0.01 0.00 0.02 0.00 0.01 -0.07 -0.05 -0.02 3 7 -0.09 -0.07 0.00 0.01 -0.07 0.00 -0.01 0.02 0.00 4 7 -0.08 -0.02 0.01 -0.08 0.01 -0.02 -0.04 0.01 -0.01 5 1 0.02 0.03 -0.03 -0.26 -0.04 -0.03 0.68 0.05 0.11 6 1 -0.23 -0.41 0.02 -0.04 -0.17 -0.09 0.11 0.53 0.31 7 1 0.14 0.59 0.03 0.04 -0.01 0.01 0.00 0.05 0.01 8 1 -0.04 -0.03 -0.04 0.66 0.23 0.08 0.22 0.09 0.03 9 1 -0.40 0.30 -0.02 0.30 -0.40 0.34 0.11 -0.15 0.15 16 17 18 A A A Frequencies -- 1766.8743 3465.5457 3531.1380 Red. masses -- 4.0132 1.0755 1.0486 Frc consts -- 7.3816 7.6102 7.7038 IR Inten -- 252.1530 7.7309 14.5304 Raman Activ -- 11.9037 117.0007 64.5353 Depolar (P) -- 0.1322 0.3230 0.2919 Depolar (U) -- 0.2335 0.4882 0.4518 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.43 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 7 -0.02 -0.09 -0.02 0.00 0.00 0.00 0.01 0.01 0.01 3 7 0.04 -0.23 0.00 -0.07 0.03 0.00 0.00 0.00 0.00 4 7 0.07 -0.07 0.02 0.00 0.00 0.00 0.04 -0.01 0.03 5 1 0.13 -0.14 0.13 0.00 0.00 0.00 0.05 -0.21 -0.14 6 1 0.14 0.45 0.13 -0.01 0.01 0.00 -0.17 0.07 -0.02 7 1 0.08 -0.27 -0.01 0.96 -0.28 0.06 -0.01 0.00 0.00 8 1 -0.13 -0.22 -0.13 0.00 0.01 0.00 -0.12 0.59 -0.46 9 1 -0.34 0.37 -0.19 0.00 -0.01 0.00 -0.40 -0.41 -0.03 19 20 21 A A A Frequencies -- 3536.6865 3637.7729 3642.8394 Red. masses -- 1.0493 1.0961 1.0967 Frc consts -- 7.7331 8.5459 8.5745 IR Inten -- 3.8924 15.4492 9.7838 Raman Activ -- 158.3974 59.7283 57.6729 Depolar (P) -- 0.0864 0.7456 0.7440 Depolar (U) -- 0.1591 0.8543 0.8532 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 -0.03 -0.03 -0.03 0.00 0.00 0.00 -0.06 0.05 0.02 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 7 0.01 0.00 0.01 0.03 0.07 -0.02 0.00 0.00 0.00 5 1 -0.15 0.63 0.42 0.00 -0.01 -0.01 0.10 -0.46 -0.33 6 1 0.52 -0.19 0.05 0.01 -0.01 0.00 0.76 -0.28 0.11 7 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 8 1 -0.04 0.20 -0.15 0.10 -0.45 0.37 0.00 0.01 -0.01 9 1 -0.13 -0.14 -0.01 -0.56 -0.56 -0.08 0.01 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 7 and mass 14.00307 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 59.04835 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 172.47257 178.03473 345.30160 X 0.89398 -0.44720 0.02846 Y 0.44733 0.89437 0.00214 Z -0.02641 0.01081 0.99959 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.50219 0.48650 0.25084 Rotational constants (GHZ): 10.46393 10.13702 5.22656 Zero-point vibrational energy 200483.2 (Joules/Mol) 47.91662 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 524.75 586.61 687.10 781.64 860.24 (Kelvin) 988.32 1142.88 1206.65 1359.84 1605.79 1660.20 1741.83 2115.79 2383.95 2407.05 2542.13 4986.14 5080.51 5088.50 5233.94 5241.23 Zero-point correction= 0.076360 (Hartree/Particle) Thermal correction to Energy= 0.080819 Thermal correction to Enthalpy= 0.081764 Thermal correction to Gibbs Free Energy= 0.050028 Sum of electronic and zero-point Energies= -205.286223 Sum of electronic and thermal Energies= -205.281764 Sum of electronic and thermal Enthalpies= -205.280820 Sum of electronic and thermal Free Energies= -205.312556 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 50.715 15.892 66.794 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.148 Rotational 0.889 2.981 23.876 Vibrational 48.937 9.930 4.770 Vibration 1 0.738 1.545 1.102 Vibration 2 0.772 1.453 0.935 Vibration 3 0.834 1.300 0.717 Vibration 4 0.898 1.154 0.558 Vibration 5 0.956 1.036 0.453 Q Log10(Q) Ln(Q) Total Bot 0.974900D-23 -23.011040 -52.984878 Total V=0 0.129434D+13 12.112049 27.889024 Vib (Bot) 0.148298D-34 -34.828865 -80.196425 Vib (Bot) 1 0.500963D+00 -0.300195 -0.691224 Vib (Bot) 2 0.434676D+00 -0.361835 -0.833155 Vib (Bot) 3 0.350943D+00 -0.454763 -1.047130 Vib (Bot) 4 0.290729D+00 -0.536512 -1.235364 Vib (Bot) 5 0.250283D+00 -0.601568 -1.385162 Vib (V=0) 0.196890D+01 0.294224 0.677476 Vib (V=0) 1 0.120779D+01 0.081991 0.188790 Vib (V=0) 2 0.116253D+01 0.065403 0.150597 Vib (V=0) 3 0.111087D+01 0.045663 0.105143 Vib (V=0) 4 0.107838D+01 0.032772 0.075460 Vib (V=0) 5 0.105914D+01 0.024955 0.057461 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.178347D+08 7.251267 16.696659 Rotational 0.368602D+05 4.566558 10.514889 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020560 -0.000056235 0.000041990 2 7 0.000026884 0.000031214 -0.000032983 3 7 0.000010209 -0.000008728 0.000005091 4 7 -0.000005584 0.000071705 -0.000051875 5 1 -0.000001508 0.000006319 0.000012604 6 1 -0.000003335 -0.000004402 0.000002320 7 1 -0.000003108 -0.000021667 -0.000014673 8 1 0.000003815 -0.000002768 0.000031457 9 1 -0.000006812 -0.000015438 0.000006069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071705 RMS 0.000026153 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000021( 1) -0.000056( 10) 0.000042( 19) 2 N 0.000027( 2) 0.000031( 11) -0.000033( 20) 3 N 0.000010( 3) -0.000009( 12) 0.000005( 21) 4 N -0.000006( 4) 0.000072( 13) -0.000052( 22) 5 H -0.000002( 5) 0.000006( 14) 0.000013( 23) 6 H -0.000003( 6) -0.000004( 15) 0.000002( 24) 7 H -0.000003( 7) -0.000022( 16) -0.000015( 25) 8 H 0.000004( 8) -0.000003( 17) 0.000031( 26) 9 H -0.000007( 9) -0.000015( 18) 0.000006( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000071705 RMS 0.000026153 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 --- 0.00569 0.00835 0.01974 0.02404 0.02816 Eigenvalues --- 0.03993 0.06587 0.07335 0.09814 0.10577 Eigenvalues --- 0.18613 0.22235 0.28405 0.37492 0.56648 Eigenvalues --- 0.73613 0.91485 1.00527 1.06288 1.13721 Eigenvalues --- 1.49084 Angle between quadratic step and forces= 66.84 degrees. Linear search not attempted -- first point. TrRot= -0.000049 0.000065 -0.000058 -0.000015 0.000058 -0.000015 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.14027 -0.00002 0.00000 -0.00012 -0.00016 -0.14044 Y1 0.18835 -0.00006 0.00000 -0.00011 -0.00004 0.18832 Z1 0.01237 0.00004 0.00000 0.00007 0.00002 0.01239 X2 2.50713 0.00003 0.00000 0.00007 0.00002 2.50715 Y2 0.15798 0.00003 0.00000 -0.00002 -0.00003 0.15795 Z2 -0.05437 -0.00003 0.00000 -0.00056 -0.00076 -0.05513 X3 -1.60818 0.00001 0.00000 0.00014 0.00016 -1.60802 Y3 2.11194 -0.00001 0.00000 0.00005 0.00016 2.11211 Z3 0.11241 0.00001 0.00000 0.00052 0.00056 0.11297 X4 -1.15460 -0.00001 0.00000 -0.00039 -0.00051 -1.15510 Y4 -2.24924 0.00007 0.00000 0.00038 0.00048 -2.24876 Z4 -0.07438 -0.00005 0.00000 -0.00043 -0.00042 -0.07480 X5 3.29245 0.00000 0.00000 0.00001 -0.00002 3.29243 Y5 -1.28379 0.00001 0.00000 0.00050 0.00047 -1.28331 Z5 0.93644 0.00001 0.00000 0.00035 0.00010 0.93654 X6 3.31522 0.00000 0.00000 -0.00042 -0.00040 3.31482 Y6 1.83572 0.00000 0.00000 0.00011 0.00008 1.83580 Z6 0.38564 0.00000 0.00000 -0.00009 -0.00035 0.38529 X7 -0.60746 0.00000 0.00000 0.00054 0.00063 -0.60684 Y7 3.73678 -0.00002 0.00000 -0.00020 -0.00011 3.73667 Z7 0.40919 -0.00001 0.00000 0.00017 0.00014 0.40934 X8 -0.31600 0.00000 0.00000 0.00093 0.00070 -0.31530 Y8 -3.38892 0.00000 0.00000 -0.00097 -0.00089 -3.38982 Z8 -1.36924 0.00003 0.00000 0.00176 0.00172 -1.36752 X9 -3.05305 -0.00001 0.00000 -0.00028 -0.00041 -3.05346 Y9 -2.17469 -0.00002 0.00000 -0.00026 -0.00011 -2.17480 Z9 -0.32187 0.00001 0.00000 -0.00113 -0.00101 -0.32289 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001716 0.001800 YES RMS Displacement 0.000545 0.001200 YES Predicted change in Energy=-7.538504D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C1H5N3|PCUSER|17-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Guanidine (Garbamidine)||0,1|C,-0 .0742299678,0.0996714467,0.006547445|N,1.3267165376,0.083598339,-0.028 7722246|N,-0.8510121154,1.117592209,0.0594867533|N,-0.6109864758,-1.19 02450388,-0.0393627332|H,1.7422920419,-0.6793503827,0.4955427936|H,1.7 543381406,0.9714225465,0.2040704033|H,-0.3214557813,1.9774198467,0.216 5352544|H,-0.1672180789,-1.7933411663,-0.7245682487|H,-1.6156021403,-1 .1507980889,-0.1703274408||Version=x86-Win32-G03RevB.04|State=1-A|HF=- 205.3625831|RMSD=5.338e-009|RMSF=2.615e-005|Dipole=0.9555989,-0.407000 5,0.0211459|DipoleDeriv=1.4773767,-0.1435859,0.0195184,-0.0352623,1.52 11257,0.0955455,0.079252,0.1144772,0.250142,-1.127236,0.1161539,0.0847 81,0.0399796,-0.2930216,-0.1036659,0.3172159,-0.1140509,-0.468206,-0.7 026064,0.5056261,0.0377443,0.2970804,-0.868469,-0.0138832,-0.0013959,0 .0162276,-0.5424784,-0.4035418,-0.22196,-0.1025717,-0.2167943,-1.07120 67,0.095958,-0.033812,0.3012375,-0.4250466,0.1876213,-0.0126222,-0.008 9123,-0.0127214,0.1410541,0.064801,-0.1740597,0.1267346,0.2393643,0.19 16731,0.0244815,-0.0324948,-0.0191268,0.0753755,-0.0219328,-0.1341293, -0.0556359,0.2707068,0.0991787,-0.2595636,-0.0457706,-0.1207006,0.0453 595,-0.0382609,-0.0331925,-0.0711903,0.2379948,0.1456798,-0.024925,0.0 664144,-0.0027753,0.2393171,-0.0431873,0.0618536,-0.2136711,0.1750339, 0.1318547,0.0163952,-0.0187086,0.0703207,0.2104654,-0.0353743,-0.08173 21,-0.1041288,0.2624892|Polar=35.3671232,-2.1667952,40.1824372,0.69529 04,2.4635076,15.9662034|PolarDeriv=3.5881773,-1.9792175,2.7399355,-0.7 657044,1.1395093,0.4914384,-0.7222823,2.0391264,-5.4722168,-0.2818124, 0.543959,0.0585831,0.2447173,0.1612327,0.6396982,1.8470457,-1.5830604, 0.0126666,-0.1026573,1.13058,-0.939293,-1.7300021,0.0668705,0.0217873, -0.0774264,-3.3457747,-1.6612798,0.741531,-2.5531956,0.4096092,-3.2661 259,0.717441,-3.9727349,-0.122769,0.9488618,-2.9073695,-8.0770254,1.98 29368,-7.5213207,0.3116649,-1.0324261,-0.673912,3.2561616,-5.0028702,1 .9649682,-0.1700844,-1.3202233,0.1054057,-0.9846966,-0.2865232,-2.2578 066,-4.2642998,2.7529757,-0.2332553,3.9910137,0.4030113,-1.4491477,1.7 181605,-1.0979495,-0.8467086,-2.4313103,-1.0915837,0.6814862,-0.200037 6,2.6334176,0.8311008,2.1936896,-0.6682775,4.1607354,-1.158714,0.84580 91,3.6717346,4.1457098,-2.3195222,1.4251751,1.2978459,-0.5005751,0.214 7777,-3.6041096,3.1500564,-3.4398249,-1.1045285,1.7144325,-0.471607,2. 1576237,-1.6185965,2.1397926,2.0259844,-2.0662642,2.0044296,2.8991655, 1.8391116,1.2294395,0.6287641,0.1291833,0.1271791,3.0747399,2.9983035, 4.2212442,0.4771853,0.6581142,0.0004831,0.9310956,0.6195418,1.0739904, 1.3383221,1.216278,0.8136684,0.4533657,2.3653028,3.6165944,0.3336572,0 .5739593,0.1128026,0.6413065,1.2650789,9.8792415,0.1654329,1.1874094,0 .0369319,0.6394531,0.3246614,2.1465669,0.8215346,2.1015358,0.7486637,0 .4731404,-1.2935455,2.4167073,-1.2154636,1.1647313,0.6655901,-0.276663 1,0.827624,-5.7382689,0.3340835,-2.6314275,-0.8518832,-0.7720723,0.862 0649,-3.7495923,1.1368529,-3.598317,-3.4461841,-7.3708897,-2.1286573,- 1.5180905,-0.5789225,-0.4433032,-0.1129547,0.1395836,-0.8399606,-0.435 3497,0.0382302,-0.2324863,-0.1186237,-1.1436846,-0.1115446,-0.1806498, -1.6239569,-0.6178189,-0.6643539|HyperPolar=-23.1964767,-12.0035987,68 .653091,51.7147711,14.9857436,-1.4555878,-4.0987356,12.8072481,-21.595 7348,-6.7974629|PG=C01 [X(C1H5N3)]|NImag=0||0.73868615,-0.13136141,0.8 6281524,0.00337639,0.05169823,0.20808618,-0.27696922,-0.00024983,0.020 46398,0.59883992,-0.00627705,-0.13362431,0.00670778,0.04282964,0.76474 610,-0.03302112,0.00356589,-0.05691094,0.16630723,-0.08684868,0.189939 03,-0.26962405,0.17461979,0.00497276,-0.04755562,0.04763352,0.00289474 ,0.43727305,0.24357099,-0.41843860,-0.02029203,0.02164984,0.00274250,- 0.00477557,-0.08802823,0.78363023,0.01382098,-0.02812876,-0.06910616,- 0.00534797,-0.00298454,0.02795060,0.01939508,0.07887312,0.06973396,-0. 15640007,-0.07247329,0.01621230,-0.03567652,-0.05236182,-0.00158029,0. 02065444,0.02205861,0.00191064,0.74563348,-0.05887231,-0.25455327,0.00 034918,-0.02069612,-0.00370446,0.00484265,0.00091282,-0.07465453,-0.00 328881,-0.01740378,0.55751165,-0.00676491,-0.04744202,-0.06455080,0.00 444592,-0.00060301,0.00677360,-0.00154689,-0.00017404,0.00569991,-0.06 710052,0.22563967,0.27602522,-0.01436349,0.03743886,-0.02128427,-0.115 94571,0.09755395,-0.08774620,-0.00699386,-0.00303781,0.00236285,0.0027 7448,-0.00125303,0.00129987,0.12552970,0.00781349,0.00112683,-0.001653 68,0.09760489,-0.26897947,0.14650247,-0.00115568,0.00221748,0.00045831 ,-0.00280161,-0.00186190,0.00044791,-0.11681195,0.28610577,0.01207758, -0.00305077,-0.00352317,-0.11315695,0.18143054,-0.12476122,0.00091191, -0.00043255,0.00400034,-0.00001479,-0.00209127,0.00013182,0.09542710,- 0.16370197,0.12451152,-0.01298978,-0.04203581,-0.01022448,-0.12326861, -0.12649317,-0.04888137,0.00400383,0.00044475,0.00212638,-0.00782856,0 .00277396,-0.00003145,0.00869132,0.01611590,0.00649955,0.13278970,0.00 148255,0.00103881,-0.00126563,-0.13936857,-0.36003038,-0.06462662,0.00 219199,0.00103212,0.00193736,0.00018281,0.00232443,-0.00037059,-0.0133 6566,-0.01920107,-0.01185442,0.14833961,0.37433151,0.01039167,0.001093 14,-0.00507606,-0.07163550,-0.10015373,-0.03869433,-0.00184929,0.00251 096,-0.00281442,0.00096248,-0.00035862,0.00231567,0.01133247,0.0191138 9,0.00218504,0.05096284,0.07684955,0.03873646,-0.00273425,0.03738267,0 .00432758,0.00234305,0.00073170,0.00119104,-0.13830848,-0.19817196,-0. 03505023,0.00044971,0.00128501,-0.00124427,0.00066646,-0.00008118,-0.0 0021746,-0.00091886,0.00004138,-0.00014604,0.13737695,-0.03073956,-0.0 3783091,-0.00611983,-0.00221731,0.00406028,0.00121821,-0.13376350,-0.2 9533196,-0.04560202,0.00665973,-0.00144918,-0.00357548,-0.00057315,0.0 0056099,0.00039001,0.00291868,0.00037471,-0.00021074,0.15758477,0.3309 1285,-0.00430088,0.00138366,-0.00322694,0.00157892,0.00136183,-0.00763 794,-0.02634658,-0.05342031,-0.03358521,-0.00173388,-0.00448648,0.0126 3929,-0.00120897,0.00061439,-0.00093799,-0.00014635,-0.00093779,0.0014 2271,0.03055537,0.05298804,0.03068322,0.01259218,-0.00301649,-0.013280 41,-0.00269199,-0.00030168,0.00135866,-0.00036325,-0.00268264,0.000624 35,-0.13839331,0.08195061,0.10956738,-0.00059658,-0.00100376,-0.001701 09,0.00008127,0.00051122,-0.00014858,0.00076990,-0.00045902,0.00052551 ,0.13844420,0.01943175,-0.02569460,-0.02489173,0.00163099,0.00266357,0 .00101510,-0.00362856,-0.00324446,-0.00264127,0.08247639,-0.16516944,- 0.15524537,0.00000232,0.00029073,-0.00061435,0.00011201,-0.00008669,0. 00136750,-0.00029456,-0.00200033,0.00216015,-0.09814333,0.19287645,0.0 0330121,0.01141744,-0.00321534,-0.00181931,0.00117729,0.00071920,0.000 10648,-0.00064840,-0.00023850,0.13128050,-0.19684403,-0.20491796,-0.00 141951,-0.00103997,-0.00124229,-0.00006577,0.00031253,-0.00013685,0.00 030164,0.00100603,0.00203282,-0.12547607,0.17674376,0.20513623,-0.0181 9747,-0.00030450,-0.00456384,0.00092470,-0.00331508,-0.00052269,0.0009 1394,0.00419646,0.00015792,-0.43121365,0.01130284,-0.03862514,0.000237 68,0.00031989,0.00017415,-0.00056030,-0.00001533,0.00012994,0.00035552 ,0.00058935,0.00107687,-0.00984241,-0.00158702,-0.00620919,0.45738199, -0.04504845,0.00516081,-0.00453230,-0.00118354,-0.00787383,-0.00089345 ,0.00121785,0.00204722,0.00137662,0.03366297,-0.05844331,-0.01867707,0 .00004646,-0.00025934,-0.00007522,-0.00217593,0.00021655,-0.00021195,0 .00152217,0.00070355,0.00033652,0.02314509,0.00036476,0.00787535,-0.01 118662,0.05808359,0.00111908,0.00946320,-0.00247677,-0.00083632,-0.000 08747,0.00262201,0.00146179,-0.00164117,-0.00164051,-0.07993645,-0.023 76228,-0.03411674,0.00123667,-0.00074135,-0.00036406,-0.00023935,-0.00 004440,0.00206177,0.00028237,-0.00009422,-0.00138997,0.02853024,0.0021 0620,0.00186269,0.04838198,0.01480149,0.03344158||0.00002056,0.0000562 3,-0.00004199,-0.00002688,-0.00003121,0.00003298,-0.00001021,0.0000087 3,-0.00000509,0.00000558,-0.00007170,0.00005187,0.00000151,-0.00000632 ,-0.00001260,0.00000334,0.00000440,-0.00000232,0.00000311,0.00002167,0 .00001467,-0.00000382,0.00000277,-0.00003146,0.00000681,0.00001544,-0. 00000607|||@ THE VALUE OF PHILOSOPHY IS, IN FACT, TO BE SOUGHT LARGELY IN ITS VERY UNCERTAINTY. THE MAN WHO HAS NO TINCTURE OF PHILOSOPHY GOES THROUGH LIFE IMPRISONED IN THE PREJUDICES DERIVED FROM COMMON SENSE, FROM THE HABITUAL BELIEFS OF HIS AGE OR HIS NATION, AND FROM CONVICTIONS WHICH HAVE GROWN UP IN HIS MIND WITHOUT THE CO-OPERATION OR CONSENT OF HIS DELIBERATE REASON. TO SUCH A MAN THE WORLD TENDS TO BE DEFINITE, FINITE, OBVIOUS; COMMON OBJECTS ROUSE NO QUESTIONS, AND UNFAMILIAR POSSIBILITIES ARE CONTEMPTUOUSLY REJECTED. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 16 minutes 1.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 05:57:03 2010.